REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lvw_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLALGTPLQ WFESRTYNEH IRDEGIEQLL YIFQAAGKRD NDPLFWGDEL DATA SEQUENCE EYMVVDFDDK ERNSMLDVCH DKILTELNME DSSLCEANDV SFHPEYGRYM DATA SEQUENCE LEATPASPYL NYVGSYVEVN MQKRRAIAEY KLSEYARQDS KNNLHVGSRS DATA SEQUENCE VPLTLTVFPR MGCPDFINIK DPWNHKNAAS RSLFLPDEVI NRHVRFPNLT DATA SEQUENCE ASIRTRRGEK VCMNVPMYKD IATPETDDSI YDRDWFLPED KEAKLASKPG DATA SEQUENCE FIYMDSMGFG MGCSCLQVTF QAPNINKARY LYDALVNFAP IMLAFSAAAP DATA SEQUENCE AFKGWLADQD VRWNVISGAV DDRTPKERGV APLLPKYNKN GFGGIAKDVQ DATA SEQUENCE DKVLEIPKSR YSSVDLFLGG SKFFNRTYND TNVPINEKVL GRLLENDKAP DATA SEQUENCE LDYDLAKHFA HLYIRDPVST FEELLNQDNK TSSNHFENIQ STNWQTLRFK DATA SEQUENCE PPTQQATPDK KDSPGWRVEF RPFEVQLLDF ENAAYSVLIY LIVDSILTFS DATA SEQUENCE DNINAYIHMS KVWENMKIAH HRDAILFEKF HWKKSFRNDT DVETEDYSIS DATA SEQUENCE EIFHNPENGI FPQFVTPILC QKGFVTKDWK ELKHSSKHER LYYYLKLISD DATA SEQUENCE RASGELPTTA KFFRNFVLQH PDYKHDSKIS KSINYDLLST CDRLTHLDDS DATA SEQUENCE KGELTSFLGA EIAEYVKKNK PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 2 G C 0.000 175.015 174.900 0.192 0.000 0.946 2 G CA 0.000 45.204 45.100 0.174 0.000 0.502 3 L N 0.158 121.462 121.223 0.135 0.000 2.436 3 L HA 0.380 4.726 4.340 0.010 0.000 0.265 3 L C 0.407 177.329 176.870 0.086 0.000 1.168 3 L CA -0.620 54.297 54.840 0.129 0.000 0.815 3 L CB 0.917 43.089 42.059 0.189 0.000 1.109 3 L HN 0.375 nan 8.230 nan 0.000 0.462 4 L N 2.489 123.709 121.223 -0.004 0.000 2.462 4 L HA 0.141 4.487 4.340 0.010 0.000 0.272 4 L C 0.691 177.638 176.870 0.129 0.000 1.166 4 L CA -0.026 54.836 54.840 0.037 0.000 0.880 4 L CB 0.767 42.808 42.059 -0.030 0.000 1.142 4 L HN 0.688 nan 8.230 nan 0.000 0.473 5 A N 4.246 127.138 122.820 0.120 0.000 2.425 5 A HA 0.383 4.710 4.320 0.010 0.000 0.242 5 A C -0.157 177.481 177.584 0.091 0.000 1.077 5 A CA -0.505 51.596 52.037 0.106 0.000 0.781 5 A CB 0.185 19.237 19.000 0.088 0.000 1.020 5 A HN 0.483 nan 8.150 nan 0.000 0.494 6 L N 0.922 122.163 121.223 0.031 0.000 2.452 6 L HA 0.603 4.949 4.340 0.010 0.000 0.267 6 L C 1.001 177.779 176.870 -0.153 0.000 1.188 6 L CA 1.551 56.353 54.840 -0.064 0.000 0.821 6 L CB 0.700 42.728 42.059 -0.052 0.000 1.102 6 L HN 1.021 nan 8.230 nan 0.000 0.470 7 G N -0.424 108.159 108.800 -0.362 0.000 2.506 7 G HA2 0.509 4.476 3.960 0.010 0.000 0.292 7 G HA3 0.509 4.476 3.960 0.010 0.000 0.292 7 G C -1.546 173.079 174.900 -0.460 0.000 1.425 7 G CA -0.628 44.216 45.100 -0.427 0.000 0.788 7 G HN 0.466 nan 8.290 nan 0.000 0.490 8 T N 2.376 116.781 114.554 -0.249 0.000 2.749 8 T HA 0.649 5.005 4.350 0.010 0.000 0.287 8 T C -2.464 172.200 174.700 -0.061 0.000 0.970 8 T CA -1.300 60.712 62.100 -0.147 0.000 0.980 8 T CB 1.962 70.805 68.868 -0.043 0.000 0.924 8 T HN 0.460 nan 8.240 nan 0.000 0.456 9 P HA 0.316 nan 4.420 nan 0.000 0.274 9 P C -0.710 176.677 177.300 0.145 0.000 1.237 9 P CA -0.639 62.554 63.100 0.155 0.000 0.793 9 P CB 0.993 32.763 31.700 0.117 0.000 0.977 10 L N 2.051 123.384 121.223 0.183 0.000 2.309 10 L HA 0.277 4.623 4.340 0.010 0.000 0.282 10 L C 1.030 177.997 176.870 0.162 0.000 1.036 10 L CA -0.843 54.091 54.840 0.155 0.000 0.806 10 L CB 0.989 43.145 42.059 0.162 0.000 1.220 10 L HN 0.297 nan 8.230 nan 0.000 0.429 11 Q N 1.519 121.409 119.800 0.149 0.000 2.443 11 Q HA -0.093 4.253 4.340 0.010 0.000 0.232 11 Q C 0.653 176.762 176.000 0.182 0.000 1.026 11 Q CA 0.186 56.087 55.803 0.164 0.000 0.924 11 Q CB 0.745 29.575 28.738 0.154 0.000 1.256 11 Q HN 0.708 nan 8.270 nan 0.000 0.519 12 W N 2.138 123.429 121.300 -0.015 0.000 2.335 12 W HA -0.254 4.414 4.660 0.015 0.000 0.311 12 W C 0.919 177.447 176.519 0.015 0.000 1.213 12 W CA 1.214 58.525 57.345 -0.056 0.000 1.274 12 W CB -0.166 29.173 29.460 -0.201 0.000 1.148 12 W HN 0.615 nan 8.180 nan 0.000 0.498 13 F N 1.747 121.696 119.950 -0.001 0.000 2.161 13 F HA -0.213 4.318 4.527 0.008 0.000 0.300 13 F C 2.265 177.955 175.800 -0.184 0.000 1.089 13 F CA 2.059 59.979 58.000 -0.133 0.000 1.282 13 F CB -1.158 37.864 39.000 0.036 0.000 1.010 13 F HN -0.104 nan 8.300 nan 0.000 0.485 14 E N -0.630 119.630 120.200 0.100 0.000 2.158 14 E HA -0.085 4.271 4.350 0.010 0.000 0.191 14 E C 2.336 178.948 176.600 0.020 0.000 0.982 14 E CA 1.191 57.627 56.400 0.061 0.000 0.823 14 E CB -0.561 29.209 29.700 0.116 0.000 0.766 14 E HN 0.340 nan 8.360 nan 0.000 0.468 15 S N 0.876 116.554 115.700 -0.038 0.000 2.439 15 S HA -0.088 4.388 4.470 0.010 0.000 0.224 15 S C 1.988 176.505 174.600 -0.139 0.000 1.029 15 S CA 0.372 58.596 58.200 0.040 0.000 0.946 15 S CB -0.214 63.042 63.200 0.094 0.000 0.797 15 S HN 0.300 nan 8.310 nan 0.000 0.504 16 R N 1.787 121.937 120.500 -0.583 0.000 2.139 16 R HA -0.108 4.238 4.340 0.010 0.000 0.243 16 R C 1.968 178.068 176.300 -0.334 0.000 1.145 16 R CA 1.893 57.557 56.100 -0.725 0.000 0.976 16 R CB -1.944 27.654 30.300 -1.170 0.000 0.866 16 R HN 0.575 nan 8.270 nan 0.000 0.449 17 T N -2.884 111.473 114.554 -0.329 0.000 3.227 17 T HA -0.024 4.332 4.350 0.010 0.000 0.257 17 T C 0.399 174.833 174.700 -0.444 0.000 1.162 17 T CA 0.336 62.212 62.100 -0.373 0.000 1.051 17 T CB -0.162 68.439 68.868 -0.444 0.000 0.953 17 T HN 0.426 nan 8.240 nan 0.000 0.535 18 Y N 0.137 120.405 120.300 -0.053 0.000 2.527 18 Y HA 0.443 4.995 4.550 0.003 0.000 0.247 18 Y C 1.784 177.702 175.900 0.030 0.000 1.138 18 Y CA -1.652 56.462 58.100 0.022 0.000 1.228 18 Y CB -0.301 38.189 38.460 0.050 0.000 1.252 18 Y HN 0.245 nan 8.280 nan 0.000 0.531 19 N N 0.723 119.486 118.700 0.105 0.000 2.061 19 N HA -0.260 4.487 4.740 0.010 0.000 0.193 19 N C 1.595 177.154 175.510 0.080 0.000 1.030 19 N CA 1.742 54.841 53.050 0.082 0.000 0.856 19 N CB 0.013 38.538 38.487 0.064 0.000 1.023 19 N HN 0.252 nan 8.380 nan 0.000 0.424 20 E N 0.261 120.510 120.200 0.082 0.000 2.107 20 E HA -0.180 4.176 4.350 0.010 0.000 0.191 20 E C 1.809 178.457 176.600 0.081 0.000 0.982 20 E CA 0.940 57.386 56.400 0.077 0.000 0.809 20 E CB -0.077 29.662 29.700 0.064 0.000 0.756 20 E HN 0.402 nan 8.360 nan 0.000 0.459 21 H N -0.093 119.001 119.070 0.040 0.000 2.319 21 H HA -0.084 4.481 4.556 0.014 0.000 0.299 21 H C 1.827 177.100 175.328 -0.093 0.000 1.092 21 H CA 2.286 58.346 56.048 0.020 0.000 1.302 21 H CB -0.269 29.559 29.762 0.112 0.000 1.373 21 H HN 0.221 nan 8.280 nan 0.000 0.497 22 I N 0.139 120.559 120.570 -0.251 0.000 2.179 22 I HA -0.264 3.912 4.170 0.010 0.000 0.242 22 I C 2.772 178.737 176.117 -0.254 0.000 1.088 22 I CA 1.421 62.439 61.300 -0.470 0.000 1.357 22 I CB -0.312 37.571 38.000 -0.195 0.000 1.051 22 I HN 0.253 nan 8.210 nan 0.000 0.409 23 R N 0.556 121.040 120.500 -0.026 0.000 2.080 23 R HA -0.196 4.150 4.340 0.010 0.000 0.236 23 R C 2.018 178.394 176.300 0.127 0.000 1.137 23 R CA 1.955 58.181 56.100 0.209 0.000 0.943 23 R CB -0.598 29.855 30.300 0.256 0.000 0.846 23 R HN 0.345 nan 8.270 nan 0.000 0.431 24 D N 0.459 120.859 120.400 0.001 0.000 2.106 24 D HA -0.172 4.474 4.640 0.010 0.000 0.191 24 D C 1.884 178.151 176.300 -0.056 0.000 0.997 24 D CA 1.290 55.271 54.000 -0.032 0.000 0.834 24 D CB -0.161 40.621 40.800 -0.030 0.000 0.956 24 D HN 0.230 nan 8.370 nan 0.000 0.448 25 E N -0.101 120.002 120.200 -0.161 0.000 2.208 25 E HA -0.020 4.337 4.350 0.010 0.000 0.193 25 E C 2.217 178.848 176.600 0.051 0.000 0.988 25 E CA 0.743 57.083 56.400 -0.100 0.000 0.828 25 E CB -0.340 29.199 29.700 -0.267 0.000 0.763 25 E HN 0.334 nan 8.360 nan 0.000 0.478 26 G N 1.784 110.634 108.800 0.083 0.000 2.402 26 G HA2 -0.186 3.780 3.960 0.010 0.000 0.216 26 G HA3 -0.186 3.780 3.960 0.010 0.000 0.216 26 G C 1.606 176.637 174.900 0.219 0.000 1.162 26 G CA 0.236 45.505 45.100 0.281 0.000 0.777 26 G HN 0.104 nan 8.290 nan 0.000 0.539 27 I N 1.259 121.873 120.570 0.072 0.000 2.142 27 I HA -0.090 4.086 4.170 0.010 0.000 0.240 27 I C 2.683 178.744 176.117 -0.094 0.000 1.078 27 I CA 0.998 62.225 61.300 -0.121 0.000 1.343 27 I CB -0.977 36.889 38.000 -0.224 0.000 1.046 27 I HN 0.174 nan 8.210 nan 0.000 0.405 28 E N 0.733 120.913 120.200 -0.033 0.000 2.086 28 E HA -0.277 4.079 4.350 0.010 0.000 0.200 28 E C 2.140 178.795 176.600 0.092 0.000 1.012 28 E CA 1.448 57.847 56.400 -0.002 0.000 0.812 28 E CB -0.515 29.235 29.700 0.084 0.000 0.743 28 E HN 0.588 nan 8.360 nan 0.000 0.453 29 Q N -0.051 119.839 119.800 0.149 0.000 2.096 29 Q HA -0.152 4.195 4.340 0.010 0.000 0.204 29 Q C 2.275 178.292 176.000 0.028 0.000 0.982 29 Q CA 1.014 56.921 55.803 0.172 0.000 0.850 29 Q CB -0.207 28.626 28.738 0.158 0.000 0.901 29 Q HN 0.128 nan 8.270 nan 0.000 0.422 30 L N 0.451 121.594 121.223 -0.133 0.000 2.017 30 L HA -0.184 4.162 4.340 0.010 0.000 0.208 30 L C 1.875 178.734 176.870 -0.019 0.000 1.073 30 L CA 1.622 56.273 54.840 -0.314 0.000 0.745 30 L CB -0.485 41.242 42.059 -0.553 0.000 0.894 30 L HN 0.226 nan 8.230 nan 0.000 0.432 31 L N -1.997 119.169 121.223 -0.094 0.000 1.989 31 L HA -0.298 4.048 4.340 0.010 0.000 0.211 31 L C 2.531 179.365 176.870 -0.059 0.000 1.071 31 L CA 1.638 56.408 54.840 -0.116 0.000 0.749 31 L CB -1.051 40.849 42.059 -0.265 0.000 0.890 31 L HN 0.223 nan 8.230 nan 0.000 0.431 32 Y N 0.070 120.381 120.300 0.018 0.000 2.181 32 Y HA -0.285 4.271 4.550 0.010 0.000 0.284 32 Y C 2.458 178.375 175.900 0.028 0.000 1.179 32 Y CA 1.570 59.682 58.100 0.021 0.000 1.179 32 Y CB -0.625 37.834 38.460 -0.001 0.000 0.973 32 Y HN 0.109 nan 8.280 nan 0.000 0.519 33 I N -1.695 118.961 120.570 0.143 0.000 2.226 33 I HA -0.315 3.861 4.170 0.010 0.000 0.245 33 I C 1.956 178.113 176.117 0.067 0.000 1.100 33 I CA 1.309 62.614 61.300 0.010 0.000 1.374 33 I CB -0.518 37.375 38.000 -0.180 0.000 1.057 33 I HN 0.065 nan 8.210 nan 0.000 0.413 34 F N 0.736 120.742 119.950 0.093 0.000 2.134 34 F HA -0.282 4.250 4.527 0.010 0.000 0.299 34 F C 2.799 178.671 175.800 0.120 0.000 1.097 34 F CA 1.843 59.949 58.000 0.177 0.000 1.264 34 F CB -0.473 38.571 39.000 0.074 0.000 1.001 34 F HN 0.095 nan 8.300 nan 0.000 0.479 35 Q N 0.075 120.024 119.800 0.247 0.000 2.084 35 Q HA -0.183 4.163 4.340 0.010 0.000 0.202 35 Q C 2.228 178.316 176.000 0.146 0.000 0.978 35 Q CA 1.535 57.432 55.803 0.156 0.000 0.844 35 Q CB -0.196 28.603 28.738 0.102 0.000 0.898 35 Q HN 0.400 nan 8.270 nan 0.000 0.426 36 A N -0.243 122.664 122.820 0.144 0.000 1.935 36 A HA 0.188 4.514 4.320 0.010 0.000 0.214 36 A C 1.810 179.450 177.584 0.093 0.000 1.178 36 A CA 1.235 53.334 52.037 0.102 0.000 0.640 36 A CB -0.106 18.940 19.000 0.076 0.000 0.825 36 A HN 0.454 nan 8.150 nan 0.000 0.447 37 A N -1.574 121.317 122.820 0.119 0.000 2.508 37 A HA 0.474 4.800 4.320 0.010 0.000 0.250 37 A C 1.917 179.729 177.584 0.379 0.000 1.208 37 A CA 0.971 53.099 52.037 0.152 0.000 0.960 37 A CB -0.583 18.398 19.000 -0.032 0.000 1.099 37 A HN 0.647 nan 8.150 nan 0.000 0.542 38 G N 0.809 109.815 108.800 0.344 0.000 2.499 38 G HA2 -0.233 3.733 3.960 0.010 0.000 0.221 38 G HA3 -0.233 3.733 3.960 0.010 0.000 0.221 38 G C 1.258 176.248 174.900 0.151 0.000 1.109 38 G CA 1.143 46.397 45.100 0.256 0.000 0.749 38 G HN 0.520 nan 8.290 nan 0.000 0.568 39 K N -0.004 120.490 120.400 0.158 0.000 2.399 39 K HA 0.182 4.508 4.320 0.010 0.000 0.204 39 K C 0.634 177.303 176.600 0.115 0.000 1.023 39 K CA -0.452 55.896 56.287 0.102 0.000 1.127 39 K CB 0.480 33.026 32.500 0.076 0.000 0.856 39 K HN 0.166 nan 8.250 nan 0.000 0.514 40 R N 1.496 122.104 120.500 0.181 0.000 2.698 40 R HA -0.003 4.343 4.340 0.010 0.000 0.266 40 R C -0.238 176.140 176.300 0.131 0.000 1.026 40 R CA 0.650 56.848 56.100 0.164 0.000 1.102 40 R CB 0.237 30.672 30.300 0.226 0.000 0.978 40 R HN 0.031 nan 8.270 nan 0.000 0.436 41 D N -0.201 120.256 120.400 0.096 0.000 2.599 41 D HA 0.168 4.814 4.640 0.010 0.000 0.252 41 D C -0.627 175.708 176.300 0.059 0.000 1.232 41 D CA -0.677 53.365 54.000 0.071 0.000 0.819 41 D CB 0.971 41.798 40.800 0.045 0.000 1.401 41 D HN 0.561 nan 8.370 nan 0.000 0.429 42 N N 0.113 118.839 118.700 0.043 0.000 2.732 42 N HA -0.195 4.551 4.740 0.010 0.000 0.250 42 N C -0.976 174.553 175.510 0.032 0.000 1.097 42 N CA 0.769 53.836 53.050 0.028 0.000 0.812 42 N CB -0.699 37.801 38.487 0.021 0.000 1.148 42 N HN 0.394 nan 8.380 nan 0.000 0.572 43 D N 0.984 121.420 120.400 0.060 0.000 2.533 43 D HA 0.052 4.698 4.640 0.010 0.000 0.236 43 D C -1.873 174.434 176.300 0.012 0.000 1.137 43 D CA -0.366 53.674 54.000 0.067 0.000 0.867 43 D CB 0.441 41.313 40.800 0.119 0.000 1.170 43 D HN 0.197 nan 8.370 nan 0.000 0.474 44 P HA 0.104 nan 4.420 nan 0.000 0.276 44 P C -0.016 177.176 177.300 -0.181 0.000 1.252 44 P CA -0.802 62.166 63.100 -0.221 0.000 0.802 44 P CB 0.602 32.000 31.700 -0.505 0.000 1.035 45 L N 1.619 122.785 121.223 -0.096 0.000 2.391 45 L HA 0.279 4.626 4.340 0.010 0.000 0.249 45 L C -0.906 176.124 176.870 0.266 0.000 1.308 45 L CA -0.213 54.704 54.840 0.129 0.000 1.209 45 L CB -2.282 39.884 42.059 0.178 0.000 1.401 45 L HN 0.045 nan 8.230 nan 0.000 0.416 46 F N 3.189 123.330 119.950 0.318 0.000 2.399 46 F HA 0.474 5.007 4.527 0.011 0.000 0.342 46 F C 0.392 176.419 175.800 0.377 0.000 1.106 46 F CA -0.311 57.862 58.000 0.288 0.000 1.196 46 F CB 0.506 39.582 39.000 0.127 0.000 1.163 46 F HN 0.414 nan 8.300 nan 0.000 0.547 47 W N 1.166 122.615 121.300 0.249 0.000 3.025 47 W HA 0.783 5.449 4.660 0.010 0.000 0.343 47 W C -1.103 175.303 176.519 -0.189 0.000 1.246 47 W CA -1.879 55.446 57.345 -0.034 0.000 1.178 47 W CB 1.339 30.746 29.460 -0.087 0.000 1.463 47 W HN 0.806 nan 8.180 nan 0.000 0.578 48 G N 1.190 109.834 108.800 -0.259 0.000 2.667 48 G HA2 0.370 4.336 3.960 0.010 0.000 0.294 48 G HA3 0.370 4.336 3.960 0.010 0.000 0.294 48 G C -1.695 173.102 174.900 -0.172 0.000 1.467 48 G CA -0.761 44.006 45.100 -0.554 0.000 0.852 48 G HN 0.738 nan 8.290 nan 0.000 0.521 49 D N -0.223 120.114 120.400 -0.105 0.000 2.277 49 D HA 0.468 5.114 4.640 0.010 0.000 0.250 49 D C -0.716 175.583 176.300 -0.001 0.000 1.032 49 D CA -0.337 53.693 54.000 0.051 0.000 0.947 49 D CB 2.383 43.262 40.800 0.132 0.000 1.159 49 D HN 0.415 nan 8.370 nan 0.000 0.460 50 E N 0.615 120.846 120.200 0.051 0.000 2.234 50 E HA 0.439 4.796 4.350 0.010 0.000 0.266 50 E C -0.595 176.029 176.600 0.040 0.000 0.877 50 E CA -0.792 55.635 56.400 0.045 0.000 0.758 50 E CB 2.611 32.352 29.700 0.068 0.000 1.170 50 E HN 0.344 nan 8.360 nan 0.000 0.415 51 L N 1.888 123.114 121.223 0.005 0.000 2.334 51 L HA 0.479 4.825 4.340 0.010 0.000 0.270 51 L C -0.177 176.643 176.870 -0.083 0.000 1.018 51 L CA -0.655 54.120 54.840 -0.109 0.000 0.811 51 L CB 1.651 43.557 42.059 -0.254 0.000 1.271 51 L HN 0.516 nan 8.230 nan 0.000 0.443 52 E N 1.029 121.108 120.200 -0.201 0.000 2.272 52 E HA 0.465 4.822 4.350 0.010 0.000 0.269 52 E C -1.869 174.624 176.600 -0.178 0.000 0.877 52 E CA -0.571 55.805 56.400 -0.041 0.000 0.755 52 E CB 2.453 32.174 29.700 0.035 0.000 1.192 52 E HN 0.297 nan 8.360 nan 0.000 0.422 53 Y N 1.042 121.385 120.300 0.072 0.000 2.524 53 Y HA 0.508 5.064 4.550 0.010 0.000 0.344 53 Y C 0.008 175.973 175.900 0.109 0.000 1.012 53 Y CA -1.128 57.028 58.100 0.094 0.000 1.068 53 Y CB 1.794 40.316 38.460 0.102 0.000 1.249 53 Y HN 0.228 nan 8.280 nan 0.000 0.468 54 M N 2.716 122.502 119.600 0.311 0.000 2.243 54 M HA 0.404 4.890 4.480 0.010 0.000 0.324 54 M C -1.286 175.153 176.300 0.231 0.000 1.031 54 M CA -0.949 54.531 55.300 0.299 0.000 0.949 54 M CB 1.739 34.522 32.600 0.305 0.000 1.615 54 M HN 0.297 nan 8.290 nan 0.000 0.430 55 V N 4.792 124.821 119.914 0.191 0.000 2.405 55 V HA 0.197 4.323 4.120 0.010 0.000 0.264 55 V C -0.008 176.106 176.094 0.033 0.000 1.048 55 V CA -0.489 61.882 62.300 0.118 0.000 0.966 55 V CB 0.852 32.734 31.823 0.098 0.000 1.015 55 V HN 0.577 nan 8.190 nan 0.000 0.477 56 V N 4.334 124.263 119.914 0.026 0.000 2.427 56 V HA 0.312 4.438 4.120 0.010 0.000 0.286 56 V C 0.062 176.104 176.094 -0.086 0.000 1.034 56 V CA -0.574 61.661 62.300 -0.107 0.000 0.893 56 V CB 1.865 33.596 31.823 -0.152 0.000 0.982 56 V HN 0.868 nan 8.190 nan 0.000 0.452 57 D N 4.342 124.661 120.400 -0.136 0.000 2.411 57 D HA 0.233 4.879 4.640 0.010 0.000 0.225 57 D C -0.673 175.592 176.300 -0.057 0.000 1.156 57 D CA -0.313 53.667 54.000 -0.033 0.000 0.874 57 D CB 0.389 41.168 40.800 -0.036 0.000 1.034 57 D HN 0.262 nan 8.370 nan 0.000 0.502 58 F N 2.503 122.509 119.950 0.092 0.000 2.438 58 F HA 0.127 4.660 4.527 0.010 0.000 0.360 58 F C 1.052 176.949 175.800 0.161 0.000 1.118 58 F CA -0.499 57.597 58.000 0.160 0.000 1.164 58 F CB 0.812 39.891 39.000 0.131 0.000 1.131 58 F HN 0.199 nan 8.300 nan 0.000 0.527 59 D N 4.173 124.755 120.400 0.304 0.000 2.499 59 D HA 0.065 4.712 4.640 0.010 0.000 0.225 59 D C 0.633 177.013 176.300 0.134 0.000 1.124 59 D CA -0.110 53.996 54.000 0.176 0.000 0.938 59 D CB 0.280 41.132 40.800 0.086 0.000 1.014 59 D HN 0.499 nan 8.370 nan 0.000 0.517 60 D N 2.335 122.843 120.400 0.180 0.000 2.219 60 D HA -0.131 4.515 4.640 0.010 0.000 0.205 60 D C 1.506 177.776 176.300 -0.050 0.000 0.970 60 D CA 0.553 54.621 54.000 0.113 0.000 0.851 60 D CB 0.600 41.515 40.800 0.192 0.000 0.943 60 D HN 0.444 nan 8.370 nan 0.000 0.488 61 K N 0.620 121.011 120.400 -0.015 0.000 2.025 61 K HA -0.100 4.226 4.320 0.010 0.000 0.207 61 K C 1.555 178.106 176.600 -0.083 0.000 1.049 61 K CA 0.861 57.127 56.287 -0.035 0.000 0.933 61 K CB 0.256 32.752 32.500 -0.007 0.000 0.714 61 K HN -0.050 nan 8.250 nan 0.000 0.438 62 E N 0.612 120.761 120.200 -0.086 0.000 2.502 62 E HA -0.040 4.317 4.350 0.010 0.000 0.194 62 E C -0.288 176.193 176.600 -0.199 0.000 1.062 62 E CA 0.151 56.491 56.400 -0.101 0.000 0.867 62 E CB -0.041 29.629 29.700 -0.051 0.000 0.888 62 E HN 0.204 nan 8.360 nan 0.000 0.510 63 R N 1.082 121.335 120.500 -0.412 0.000 3.251 63 R HA -0.204 4.142 4.340 0.010 0.000 0.249 63 R C -0.299 175.701 176.300 -0.498 0.000 0.949 63 R CA 0.476 56.028 56.100 -0.913 0.000 0.645 63 R CB -1.926 28.012 30.300 -0.604 0.000 1.065 63 R HN 0.046 nan 8.270 nan 0.000 0.452 64 N N -0.074 118.503 118.700 -0.204 0.000 2.410 64 N HA 0.249 4.995 4.740 0.010 0.000 0.287 64 N C -1.397 174.238 175.510 0.208 0.000 1.044 64 N CA -0.563 52.529 53.050 0.069 0.000 0.881 64 N CB 1.753 40.255 38.487 0.025 0.000 1.405 64 N HN 0.124 nan 8.380 nan 0.000 0.490 65 S N 3.337 119.162 115.700 0.208 0.000 2.429 65 S HA 0.552 5.028 4.470 0.010 0.000 0.302 65 S C -0.100 174.558 174.600 0.096 0.000 1.115 65 S CA -0.633 57.549 58.200 -0.030 0.000 1.095 65 S CB 0.498 63.517 63.200 -0.301 0.000 0.987 65 S HN 0.551 nan 8.310 nan 0.000 0.474 66 M N 2.408 121.995 119.600 -0.022 0.000 2.724 66 M HA 0.516 5.003 4.480 0.010 0.000 0.310 66 M C -0.751 175.337 176.300 -0.353 0.000 1.217 66 M CA -0.764 54.496 55.300 -0.066 0.000 0.894 66 M CB 1.014 33.542 32.600 -0.120 0.000 1.719 66 M HN 0.372 nan 8.290 nan 0.000 0.479 67 L N 1.221 122.015 121.223 -0.715 0.000 2.380 67 L HA 0.182 4.528 4.340 0.010 0.000 0.273 67 L C -0.223 176.390 176.870 -0.429 0.000 1.138 67 L CA -0.216 54.161 54.840 -0.771 0.000 0.832 67 L CB 0.214 41.545 42.059 -1.215 0.000 1.124 67 L HN 0.569 nan 8.230 nan 0.000 0.454 68 D N 2.582 122.840 120.400 -0.236 0.000 2.359 68 D HA 0.208 4.854 4.640 0.010 0.000 0.230 68 D C 0.360 176.602 176.300 -0.097 0.000 1.118 68 D CA -0.489 53.427 54.000 -0.140 0.000 0.844 68 D CB 1.675 42.456 40.800 -0.032 0.000 1.059 68 D HN 0.251 nan 8.370 nan 0.000 0.493 69 V N 1.517 121.339 119.914 -0.153 0.000 3.342 69 V HA 0.210 4.336 4.120 0.010 0.000 0.322 69 V C 0.881 176.877 176.094 -0.163 0.000 1.370 69 V CA -0.222 62.006 62.300 -0.120 0.000 1.170 69 V CB -0.656 31.079 31.823 -0.147 0.000 1.101 69 V HN 0.617 nan 8.190 nan 0.000 0.442 70 C N -0.367 118.788 119.300 -0.243 0.000 3.403 70 C HA 0.370 4.836 4.460 0.010 0.000 0.317 70 C C 1.412 176.064 174.990 -0.564 0.000 1.346 70 C CA 0.050 58.839 59.018 -0.380 0.000 1.743 70 C CB -1.187 26.296 27.740 -0.429 0.000 2.308 70 C HN 0.754 nan 8.230 nan 0.000 0.675 71 H N 1.451 120.411 119.070 -0.184 0.000 2.550 71 H HA 0.074 4.636 4.556 0.010 0.000 0.304 71 H C 1.316 176.552 175.328 -0.153 0.000 1.086 71 H CA 0.166 56.082 56.048 -0.219 0.000 1.089 71 H CB -0.061 29.637 29.762 -0.106 0.000 1.528 71 H HN 0.509 nan 8.280 nan 0.000 0.539 72 D N 0.909 121.251 120.400 -0.096 0.000 2.312 72 D HA -0.188 4.458 4.640 0.010 0.000 0.211 72 D C 1.642 177.907 176.300 -0.060 0.000 0.964 72 D CA 0.437 54.400 54.000 -0.061 0.000 0.877 72 D CB 0.102 40.852 40.800 -0.083 0.000 0.924 72 D HN 0.545 nan 8.370 nan 0.000 0.515 73 K N 1.004 121.335 120.400 -0.115 0.000 2.360 73 K HA -0.133 4.193 4.320 0.010 0.000 0.201 73 K C 2.304 178.888 176.600 -0.027 0.000 1.046 73 K CA 0.601 56.827 56.287 -0.102 0.000 0.940 73 K CB -0.536 31.858 32.500 -0.177 0.000 0.748 73 K HN 0.195 nan 8.250 nan 0.000 0.465 74 I N 1.633 122.223 120.570 0.034 0.000 2.185 74 I HA -0.314 3.862 4.170 0.010 0.000 0.246 74 I C 1.991 178.093 176.117 -0.025 0.000 1.088 74 I CA 1.428 62.785 61.300 0.096 0.000 1.347 74 I CB -0.004 38.077 38.000 0.134 0.000 1.041 74 I HN 0.245 nan 8.210 nan 0.000 0.415 75 L N -0.358 120.865 121.223 -0.001 0.000 2.201 75 L HA -0.167 4.179 4.340 0.010 0.000 0.212 75 L C 2.352 179.249 176.870 0.044 0.000 1.105 75 L CA 1.376 56.232 54.840 0.027 0.000 0.775 75 L CB -0.952 41.166 42.059 0.099 0.000 0.913 75 L HN 0.243 nan 8.230 nan 0.000 0.440 76 T N -1.015 113.561 114.554 0.036 0.000 2.894 76 T HA -0.092 4.264 4.350 0.010 0.000 0.258 76 T C 1.733 176.440 174.700 0.013 0.000 1.043 76 T CA 0.843 62.964 62.100 0.035 0.000 1.141 76 T CB -0.012 68.863 68.868 0.012 0.000 0.873 76 T HN 0.321 nan 8.240 nan 0.000 0.449 77 E N 1.068 121.269 120.200 0.003 0.000 2.085 77 E HA -0.046 4.310 4.350 0.010 0.000 0.194 77 E C 1.986 178.571 176.600 -0.026 0.000 0.994 77 E CA 0.866 57.266 56.400 -0.000 0.000 0.801 77 E CB -0.306 29.412 29.700 0.030 0.000 0.743 77 E HN 0.368 nan 8.360 nan 0.000 0.453 78 L N 1.032 122.210 121.223 -0.073 0.000 2.456 78 L HA -0.100 4.247 4.340 0.010 0.000 0.224 78 L C 1.407 178.260 176.870 -0.029 0.000 1.148 78 L CA 0.459 55.230 54.840 -0.114 0.000 0.825 78 L CB -0.076 41.796 42.059 -0.311 0.000 0.937 78 L HN 0.141 nan 8.230 nan 0.000 0.450 79 N N -1.482 117.219 118.700 0.001 0.000 2.204 79 N HA 0.151 4.898 4.740 0.010 0.000 0.219 79 N C 0.739 176.266 175.510 0.028 0.000 1.151 79 N CA 0.250 53.318 53.050 0.029 0.000 0.867 79 N CB 0.926 39.444 38.487 0.053 0.000 1.043 79 N HN 0.232 nan 8.380 nan 0.000 0.516 80 M N -0.051 119.560 119.600 0.017 0.000 2.980 80 M HA 0.083 4.569 4.480 0.010 0.000 0.163 80 M C 1.671 177.978 176.300 0.013 0.000 2.004 80 M CA 0.391 55.701 55.300 0.016 0.000 1.585 80 M CB -0.989 31.619 32.600 0.013 0.000 1.125 80 M HN -0.047 nan 8.290 nan 0.000 0.648 81 E N 0.151 120.357 120.200 0.010 0.000 2.358 81 E HA -0.095 4.261 4.350 0.010 0.000 0.195 81 E C -0.112 176.497 176.600 0.015 0.000 1.010 81 E CA 1.097 57.504 56.400 0.012 0.000 0.856 81 E CB -0.146 29.560 29.700 0.011 0.000 0.795 81 E HN 0.400 nan 8.360 nan 0.000 0.504 82 D N 1.072 121.478 120.400 0.011 0.000 2.402 82 D HA 0.018 4.665 4.640 0.010 0.000 0.216 82 D C 1.394 177.702 176.300 0.014 0.000 1.128 82 D CA 0.219 54.229 54.000 0.016 0.000 0.833 82 D CB 0.634 41.439 40.800 0.008 0.000 0.971 82 D HN 0.151 nan 8.370 nan 0.000 0.503 83 S N 0.308 116.018 115.700 0.016 0.000 2.402 83 S HA -0.170 4.306 4.470 0.010 0.000 0.229 83 S C 2.085 176.700 174.600 0.025 0.000 1.021 83 S CA 1.864 60.078 58.200 0.023 0.000 0.974 83 S CB -0.033 63.181 63.200 0.024 0.000 0.800 83 S HN 0.248 nan 8.310 nan 0.000 0.484 84 S N 2.208 117.920 115.700 0.019 0.000 2.368 84 S HA -0.034 4.442 4.470 0.010 0.000 0.225 84 S C 1.942 176.551 174.600 0.015 0.000 1.030 84 S CA 1.298 59.507 58.200 0.015 0.000 0.999 84 S CB -1.107 62.099 63.200 0.010 0.000 0.844 84 S HN 0.567 nan 8.310 nan 0.000 0.459 85 L N 0.645 121.877 121.223 0.016 0.000 2.051 85 L HA -0.192 4.154 4.340 0.010 0.000 0.214 85 L C 2.903 179.789 176.870 0.027 0.000 1.076 85 L CA 1.459 56.304 54.840 0.009 0.000 0.758 85 L CB -0.972 41.098 42.059 0.017 0.000 0.890 85 L HN 0.491 nan 8.230 nan 0.000 0.433 86 C N -0.517 118.812 119.300 0.048 0.000 2.466 86 C HA -0.089 4.377 4.460 0.010 0.000 0.278 86 C C 2.631 177.657 174.990 0.060 0.000 1.288 86 C CA 0.434 59.504 59.018 0.086 0.000 1.722 86 C CB -0.563 27.251 27.740 0.124 0.000 2.017 86 C HN 0.511 nan 8.230 nan 0.000 0.488 87 E N 1.159 121.383 120.200 0.039 0.000 2.028 87 E HA -0.076 4.280 4.350 0.010 0.000 0.190 87 E C 2.425 179.040 176.600 0.025 0.000 0.984 87 E CA 1.056 57.473 56.400 0.027 0.000 0.800 87 E CB -0.394 29.317 29.700 0.018 0.000 0.758 87 E HN 0.545 nan 8.360 nan 0.000 0.448 88 A N 2.039 124.870 122.820 0.018 0.000 2.001 88 A HA -0.279 4.047 4.320 0.010 0.000 0.224 88 A C 1.740 179.341 177.584 0.028 0.000 1.203 88 A CA 1.890 53.936 52.037 0.015 0.000 0.667 88 A CB -0.628 18.374 19.000 0.003 0.000 0.823 88 A HN 0.222 nan 8.150 nan 0.000 0.473 89 N N -1.040 117.682 118.700 0.038 0.000 2.280 89 N HA 0.038 4.784 4.740 0.010 0.000 0.192 89 N C -0.230 175.328 175.510 0.080 0.000 1.109 89 N CA 0.761 53.844 53.050 0.055 0.000 0.855 89 N CB 0.313 38.827 38.487 0.045 0.000 0.974 89 N HN 0.468 nan 8.380 nan 0.000 0.482 90 D N 0.907 121.348 120.400 0.070 0.000 2.772 90 D HA -0.147 4.499 4.640 0.010 0.000 0.233 90 D C -0.515 175.811 176.300 0.044 0.000 1.143 90 D CA 0.513 54.558 54.000 0.076 0.000 0.700 90 D CB -1.204 39.697 40.800 0.169 0.000 1.076 90 D HN 0.176 nan 8.370 nan 0.000 0.430 91 V N -3.431 116.498 119.914 0.025 0.000 3.074 91 V HA 0.957 5.083 4.120 0.010 0.000 0.314 91 V C -0.079 175.995 176.094 -0.032 0.000 1.117 91 V CA -0.045 62.234 62.300 -0.034 0.000 1.014 91 V CB 2.285 34.089 31.823 -0.031 0.000 1.057 91 V HN 0.326 nan 8.190 nan 0.000 0.438 92 S N 1.171 116.772 115.700 -0.164 0.000 2.536 92 S HA 0.830 5.306 4.470 0.010 0.000 0.271 92 S C -1.715 172.601 174.600 -0.473 0.000 1.134 92 S CA -0.402 57.700 58.200 -0.163 0.000 0.897 92 S CB 1.381 64.526 63.200 -0.092 0.000 1.094 92 S HN 0.691 nan 8.310 nan 0.000 0.473 93 F N 3.800 123.481 119.950 -0.449 0.000 2.508 93 F HA 0.644 5.177 4.527 0.010 0.000 0.325 93 F C 0.667 176.090 175.800 -0.629 0.000 1.090 93 F CA -0.422 57.325 58.000 -0.421 0.000 0.945 93 F CB 1.865 40.750 39.000 -0.191 0.000 1.156 93 F HN 0.583 nan 8.300 nan 0.000 0.463 94 H N 0.800 119.976 119.070 0.177 0.000 2.928 94 H HA 0.393 4.955 4.556 0.010 0.000 0.371 94 H C -2.783 172.611 175.328 0.109 0.000 1.186 94 H CA -2.202 53.914 56.048 0.114 0.000 1.134 94 H CB 1.892 31.695 29.762 0.069 0.000 1.824 94 H HN 0.202 nan 8.280 nan 0.000 0.554 95 P HA 0.180 nan 4.420 nan 0.000 0.278 95 P C 0.068 177.415 177.300 0.079 0.000 1.238 95 P CA -0.194 62.963 63.100 0.095 0.000 0.794 95 P CB 1.476 33.201 31.700 0.042 0.000 0.955 96 E N 0.447 120.582 120.200 -0.109 0.000 2.404 96 E HA 0.157 4.513 4.350 0.010 0.000 0.264 96 E C 0.626 176.747 176.600 -0.799 0.000 0.946 96 E CA -0.856 55.417 56.400 -0.212 0.000 0.806 96 E CB 0.425 30.081 29.700 -0.072 0.000 1.334 96 E HN 0.335 nan 8.360 nan 0.000 0.429 97 Y N 1.096 120.928 120.300 -0.780 0.000 2.069 97 Y HA -0.146 4.410 4.550 0.010 0.000 0.278 97 Y C 1.176 176.666 175.900 -0.683 0.000 1.175 97 Y CA 2.220 59.800 58.100 -0.866 0.000 1.134 97 Y CB -0.555 37.732 38.460 -0.288 0.000 0.965 97 Y HN 0.506 nan 8.280 nan 0.000 0.498 98 G N 0.328 108.794 108.800 -0.555 0.000 2.340 98 G HA2 0.005 3.971 3.960 0.010 0.000 0.245 98 G HA3 0.005 3.971 3.960 0.010 0.000 0.245 98 G C 0.756 175.224 174.900 -0.720 0.000 1.294 98 G CA -0.181 44.406 45.100 -0.854 0.000 0.896 98 G HN 0.502 nan 8.290 nan 0.000 0.522 99 R N 1.609 121.821 120.500 -0.479 0.000 2.152 99 R HA -0.135 4.211 4.340 0.010 0.000 0.232 99 R C 1.449 177.632 176.300 -0.194 0.000 1.117 99 R CA 1.622 57.565 56.100 -0.261 0.000 0.981 99 R CB -0.160 30.058 30.300 -0.136 0.000 0.870 99 R HN 0.887 nan 8.270 nan 0.000 0.451 100 Y N -2.492 117.726 120.300 -0.138 0.000 2.466 100 Y HA 0.383 4.939 4.550 0.010 0.000 0.272 100 Y C 0.191 176.064 175.900 -0.045 0.000 1.169 100 Y CA -0.732 57.301 58.100 -0.111 0.000 1.285 100 Y CB -0.009 38.348 38.460 -0.171 0.000 1.078 100 Y HN -0.167 nan 8.280 nan 0.000 0.523 101 M N 1.643 120.978 119.600 -0.442 0.000 2.409 101 M HA 0.539 5.026 4.480 0.010 0.000 0.329 101 M C -1.110 175.170 176.300 -0.034 0.000 1.180 101 M CA -0.599 54.567 55.300 -0.223 0.000 1.053 101 M CB 2.068 34.456 32.600 -0.353 0.000 1.586 101 M HN 0.100 nan 8.290 nan 0.000 0.461 102 L N 0.612 121.908 121.223 0.123 0.000 2.370 102 L HA 0.612 4.958 4.340 0.010 0.000 0.266 102 L C -0.525 176.518 176.870 0.289 0.000 1.002 102 L CA -0.704 54.252 54.840 0.192 0.000 0.818 102 L CB 1.963 44.138 42.059 0.195 0.000 1.325 102 L HN 0.613 nan 8.230 nan 0.000 0.418 103 E N 1.347 121.692 120.200 0.242 0.000 2.238 103 E HA 0.823 5.179 4.350 0.010 0.000 0.267 103 E C -1.625 175.039 176.600 0.106 0.000 0.887 103 E CA -0.682 55.857 56.400 0.231 0.000 0.769 103 E CB 2.509 32.336 29.700 0.212 0.000 1.187 103 E HN 0.723 nan 8.360 nan 0.000 0.416 104 A N 2.105 124.945 122.820 0.032 0.000 2.574 104 A HA 0.691 5.017 4.320 0.010 0.000 0.297 104 A C -0.801 176.694 177.584 -0.149 0.000 1.062 104 A CA -0.514 51.307 52.037 -0.360 0.000 0.686 104 A CB 1.785 20.286 19.000 -0.832 0.000 1.285 104 A HN 0.613 nan 8.150 nan 0.000 0.403 105 T N -0.617 113.825 114.554 -0.186 0.000 2.841 105 T HA 0.869 5.225 4.350 0.010 0.000 0.296 105 T C -3.250 171.358 174.700 -0.154 0.000 1.166 105 T CA -1.936 60.104 62.100 -0.100 0.000 1.007 105 T CB 1.876 70.741 68.868 -0.005 0.000 1.253 105 T HN 0.463 nan 8.240 nan 0.000 0.511 106 P HA 0.310 nan 4.420 nan 0.000 0.272 106 P C 0.582 177.804 177.300 -0.130 0.000 1.230 106 P CA -0.319 62.690 63.100 -0.153 0.000 0.788 106 P CB 0.571 32.126 31.700 -0.242 0.000 0.949 107 A N 1.672 124.450 122.820 -0.070 0.000 2.016 107 A HA 0.054 4.380 4.320 0.010 0.000 0.217 107 A C 1.012 178.539 177.584 -0.095 0.000 1.162 107 A CA 1.193 53.196 52.037 -0.057 0.000 0.662 107 A CB -0.401 18.587 19.000 -0.020 0.000 0.812 107 A HN 0.559 nan 8.150 nan 0.000 0.450 108 S N 0.274 115.900 115.700 -0.124 0.000 2.526 108 S HA 0.553 5.029 4.470 0.010 0.000 0.293 108 S C -2.912 171.509 174.600 -0.297 0.000 1.092 108 S CA -1.149 56.937 58.200 -0.191 0.000 0.980 108 S CB 1.909 65.023 63.200 -0.143 0.000 1.048 108 S HN 0.204 nan 8.310 nan 0.000 0.483 109 P HA 0.060 nan 4.420 nan 0.000 0.266 109 P C -0.960 176.163 177.300 -0.294 0.000 1.195 109 P CA -0.004 62.830 63.100 -0.443 0.000 0.768 109 P CB 0.144 31.639 31.700 -0.341 0.000 0.838 110 Y N 1.131 121.257 120.300 -0.290 0.000 2.379 110 Y HA 0.219 4.775 4.550 0.011 0.000 0.337 110 Y C 0.992 176.934 175.900 0.069 0.000 1.238 110 Y CA -1.008 56.926 58.100 -0.277 0.000 1.405 110 Y CB 0.377 38.312 38.460 -0.876 0.000 1.310 110 Y HN 0.190 nan 8.280 nan 0.000 0.569 111 L N 4.836 126.289 121.223 0.383 0.000 2.319 111 L HA 0.400 4.746 4.340 0.010 0.000 0.281 111 L C -0.318 176.778 176.870 0.378 0.000 1.005 111 L CA -0.695 54.395 54.840 0.417 0.000 0.828 111 L CB -0.052 42.215 42.059 0.347 0.000 1.227 111 L HN 0.891 nan 8.230 nan 0.000 0.415 112 N N 2.398 121.388 118.700 0.484 0.000 1.249 112 N HA -0.366 4.380 4.740 0.010 0.000 0.100 112 N C -0.266 175.436 175.510 0.320 0.000 0.804 112 N CA 1.479 54.814 53.050 0.475 0.000 0.834 112 N CB -0.966 37.723 38.487 0.337 0.000 0.912 112 N HN 0.686 nan 8.380 nan 0.000 0.683 113 Y N 1.851 122.226 120.300 0.126 0.000 2.465 113 Y HA 0.298 4.854 4.550 0.010 0.000 0.331 113 Y C 1.342 177.323 175.900 0.135 0.000 1.102 113 Y CA -0.032 58.067 58.100 -0.002 0.000 1.358 113 Y CB 0.453 39.048 38.460 0.226 0.000 1.213 113 Y HN 0.348 nan 8.280 nan 0.000 0.525 114 V N 3.797 123.410 119.914 -0.503 0.000 3.159 114 V HA 0.518 4.644 4.120 0.010 0.000 0.333 114 V C 0.976 176.872 176.094 -0.330 0.000 1.424 114 V CA 0.164 62.301 62.300 -0.271 0.000 1.125 114 V CB -0.475 31.243 31.823 -0.175 0.000 1.075 114 V HN 1.223 nan 8.190 nan 0.000 0.482 115 G N 2.088 110.409 108.800 -0.797 0.000 2.634 115 G HA2 -0.367 3.599 3.960 0.010 0.000 0.309 115 G HA3 -0.367 3.599 3.960 0.010 0.000 0.309 115 G C 0.921 175.825 174.900 0.005 0.000 1.265 115 G CA 0.757 45.721 45.100 -0.227 0.000 0.998 115 G HN 0.887 nan 8.290 nan 0.000 0.551 116 S N 0.014 115.794 115.700 0.133 0.000 2.607 116 S HA 0.070 4.546 4.470 0.010 0.000 0.224 116 S C 1.525 176.173 174.600 0.079 0.000 0.969 116 S CA 1.260 59.560 58.200 0.168 0.000 0.927 116 S CB -0.161 63.143 63.200 0.173 0.000 0.772 116 S HN 0.561 nan 8.310 nan 0.000 0.533 117 Y N 2.409 122.644 120.300 -0.107 0.000 2.274 117 Y HA -0.162 4.394 4.550 0.010 0.000 0.290 117 Y C 1.999 177.749 175.900 -0.249 0.000 1.145 117 Y CA 0.762 58.766 58.100 -0.159 0.000 1.203 117 Y CB -0.474 37.876 38.460 -0.184 0.000 0.984 117 Y HN 0.084 nan 8.280 nan 0.000 0.533 118 V N 0.357 119.989 119.914 -0.469 0.000 2.287 118 V HA -0.336 3.790 4.120 0.010 0.000 0.248 118 V C 2.361 178.273 176.094 -0.302 0.000 1.053 118 V CA 2.379 64.357 62.300 -0.536 0.000 1.027 118 V CB -0.701 30.872 31.823 -0.417 0.000 0.646 118 V HN 0.447 nan 8.190 nan 0.000 0.447 119 E N -0.174 119.938 120.200 -0.146 0.000 2.072 119 E HA -0.176 4.180 4.350 0.010 0.000 0.191 119 E C 2.235 178.777 176.600 -0.097 0.000 0.985 119 E CA 1.388 57.757 56.400 -0.052 0.000 0.801 119 E CB 0.005 29.780 29.700 0.125 0.000 0.750 119 E HN 0.401 nan 8.360 nan 0.000 0.452 120 V N 2.060 121.880 119.914 -0.157 0.000 2.255 120 V HA -0.302 3.824 4.120 0.010 0.000 0.247 120 V C 2.472 178.401 176.094 -0.276 0.000 1.051 120 V CA 2.068 64.268 62.300 -0.167 0.000 1.018 120 V CB -0.730 31.035 31.823 -0.097 0.000 0.641 120 V HN 0.450 nan 8.190 nan 0.000 0.445 121 N N -0.248 118.112 118.700 -0.567 0.000 2.149 121 N HA -0.189 4.557 4.740 0.010 0.000 0.188 121 N C 1.889 177.290 175.510 -0.181 0.000 1.019 121 N CA 1.872 54.657 53.050 -0.440 0.000 0.857 121 N CB -0.127 37.997 38.487 -0.605 0.000 0.997 121 N HN 0.440 nan 8.380 nan 0.000 0.426 122 M N 0.608 120.125 119.600 -0.138 0.000 2.159 122 M HA -0.152 4.334 4.480 0.010 0.000 0.263 122 M C 2.141 178.447 176.300 0.010 0.000 1.063 122 M CA 1.434 56.712 55.300 -0.036 0.000 1.110 122 M CB -0.139 32.440 32.600 -0.034 0.000 1.374 122 M HN 0.150 nan 8.290 nan 0.000 0.411 123 Q N -0.290 119.500 119.800 -0.016 0.000 2.167 123 Q HA -0.176 4.171 4.340 0.010 0.000 0.202 123 Q C 2.009 178.022 176.000 0.021 0.000 0.970 123 Q CA 1.086 56.897 55.803 0.012 0.000 0.855 123 Q CB -0.084 28.657 28.738 0.004 0.000 0.911 123 Q HN 0.290 nan 8.270 nan 0.000 0.438 124 K N 1.122 121.521 120.400 -0.001 0.000 2.057 124 K HA -0.086 4.241 4.320 0.010 0.000 0.206 124 K C 1.943 178.580 176.600 0.061 0.000 1.050 124 K CA 1.095 57.394 56.287 0.019 0.000 0.935 124 K CB 0.071 32.572 32.500 0.003 0.000 0.715 124 K HN 0.035 nan 8.250 nan 0.000 0.439 125 R N -0.324 120.197 120.500 0.036 0.000 2.096 125 R HA -0.131 4.215 4.340 0.010 0.000 0.240 125 R C 2.495 178.861 176.300 0.111 0.000 1.139 125 R CA 1.904 58.034 56.100 0.051 0.000 0.952 125 R CB -0.338 29.898 30.300 -0.107 0.000 0.854 125 R HN 0.141 nan 8.270 nan 0.000 0.436 126 R N 0.327 120.874 120.500 0.079 0.000 2.120 126 R HA -0.089 4.257 4.340 0.010 0.000 0.234 126 R C 2.089 178.429 176.300 0.066 0.000 1.123 126 R CA 1.388 57.528 56.100 0.066 0.000 0.975 126 R CB -0.098 30.273 30.300 0.119 0.000 0.866 126 R HN 0.259 nan 8.270 nan 0.000 0.446 127 A N 0.661 123.525 122.820 0.072 0.000 1.898 127 A HA -0.037 4.289 4.320 0.010 0.000 0.214 127 A C 2.062 179.698 177.584 0.086 0.000 1.183 127 A CA 0.792 52.870 52.037 0.068 0.000 0.622 127 A CB -0.297 18.727 19.000 0.040 0.000 0.824 127 A HN 0.282 nan 8.150 nan 0.000 0.444 128 I N 0.007 120.638 120.570 0.101 0.000 2.208 128 I HA -0.312 3.864 4.170 0.010 0.000 0.245 128 I C 2.991 179.120 176.117 0.020 0.000 1.097 128 I CA 1.064 62.437 61.300 0.121 0.000 1.363 128 I CB -0.345 37.734 38.000 0.132 0.000 1.051 128 I HN 0.368 nan 8.210 nan 0.000 0.413 129 A N 0.448 123.249 122.820 -0.031 0.000 1.883 129 A HA -0.270 4.056 4.320 0.010 0.000 0.217 129 A C 2.224 179.735 177.584 -0.122 0.000 1.186 129 A CA 2.003 53.953 52.037 -0.144 0.000 0.624 129 A CB -0.661 18.261 19.000 -0.129 0.000 0.822 129 A HN 0.457 nan 8.150 nan 0.000 0.444 130 E N -1.801 118.381 120.200 -0.029 0.000 2.106 130 E HA -0.181 4.175 4.350 0.010 0.000 0.192 130 E C 1.836 178.403 176.600 -0.054 0.000 0.984 130 E CA 1.310 57.699 56.400 -0.018 0.000 0.806 130 E CB -0.317 29.417 29.700 0.057 0.000 0.750 130 E HN 0.841 nan 8.360 nan 0.000 0.458 131 Y N 1.966 122.182 120.300 -0.139 0.000 2.070 131 Y HA -0.285 4.271 4.550 0.010 0.000 0.280 131 Y C 2.021 177.760 175.900 -0.268 0.000 1.148 131 Y CA 1.440 59.441 58.100 -0.164 0.000 1.125 131 Y CB 0.071 38.452 38.460 -0.132 0.000 0.975 131 Y HN -0.202 nan 8.280 nan 0.000 0.492 132 K N 0.892 120.797 120.400 -0.825 0.000 2.113 132 K HA -0.178 4.148 4.320 0.010 0.000 0.208 132 K C 2.133 178.062 176.600 -1.118 0.000 1.047 132 K CA 1.714 57.363 56.287 -1.063 0.000 0.928 132 K CB -0.829 31.217 32.500 -0.757 0.000 0.716 132 K HN 0.500 nan 8.250 nan 0.000 0.446 133 L N 1.114 121.957 121.223 -0.633 0.000 2.141 133 L HA -0.148 4.199 4.340 0.010 0.000 0.209 133 L C 2.470 179.101 176.870 -0.398 0.000 1.094 133 L CA 1.396 55.953 54.840 -0.470 0.000 0.763 133 L CB -0.501 41.420 42.059 -0.231 0.000 0.908 133 L HN 0.214 nan 8.230 nan 0.000 0.437 134 S N -1.301 114.196 115.700 -0.338 0.000 2.414 134 S HA -0.098 4.378 4.470 0.010 0.000 0.227 134 S C 1.765 176.222 174.600 -0.239 0.000 1.022 134 S CA 0.339 58.411 58.200 -0.212 0.000 0.958 134 S CB -0.174 62.955 63.200 -0.118 0.000 0.797 134 S HN 0.322 nan 8.310 nan 0.000 0.493 135 E N 1.094 121.051 120.200 -0.405 0.000 2.085 135 E HA -0.129 4.228 4.350 0.010 0.000 0.194 135 E C 1.809 178.312 176.600 -0.163 0.000 0.994 135 E CA 1.336 57.531 56.400 -0.340 0.000 0.801 135 E CB -0.473 28.907 29.700 -0.533 0.000 0.743 135 E HN 0.713 nan 8.360 nan 0.000 0.453 136 Y N 0.361 120.538 120.300 -0.204 0.000 2.293 136 Y HA -0.016 4.541 4.550 0.011 0.000 0.291 136 Y C 2.365 178.190 175.900 -0.125 0.000 1.137 136 Y CA 0.379 58.382 58.100 -0.162 0.000 1.202 136 Y CB -1.127 37.169 38.460 -0.275 0.000 0.990 136 Y HN 0.007 nan 8.280 nan 0.000 0.537 137 A N 0.237 123.040 122.820 -0.028 0.000 1.930 137 A HA -0.148 4.178 4.320 0.010 0.000 0.217 137 A C 2.362 179.955 177.584 0.016 0.000 1.175 137 A CA 1.258 53.286 52.037 -0.015 0.000 0.627 137 A CB -0.435 18.533 19.000 -0.053 0.000 0.815 137 A HN 0.361 nan 8.150 nan 0.000 0.443 138 R N -0.575 119.922 120.500 -0.004 0.000 2.057 138 R HA -0.115 4.231 4.340 0.010 0.000 0.229 138 R C 2.513 178.830 176.300 0.027 0.000 1.136 138 R CA 1.634 57.737 56.100 0.005 0.000 0.952 138 R CB -0.397 29.896 30.300 -0.012 0.000 0.848 138 R HN 0.682 nan 8.270 nan 0.000 0.430 139 Q N 0.608 120.435 119.800 0.045 0.000 2.077 139 Q HA -0.217 4.129 4.340 0.010 0.000 0.206 139 Q C 1.662 177.702 176.000 0.066 0.000 0.989 139 Q CA 1.749 57.587 55.803 0.058 0.000 0.853 139 Q CB -0.175 28.614 28.738 0.085 0.000 0.907 139 Q HN 0.290 nan 8.270 nan 0.000 0.418 140 D N 0.019 120.480 120.400 0.101 0.000 2.092 140 D HA -0.149 4.497 4.640 0.010 0.000 0.193 140 D C 2.035 178.381 176.300 0.077 0.000 0.994 140 D CA 1.274 55.349 54.000 0.124 0.000 0.828 140 D CB -0.499 40.429 40.800 0.214 0.000 0.963 140 D HN 0.058 nan 8.370 nan 0.000 0.450 141 S N -0.128 115.609 115.700 0.062 0.000 2.372 141 S HA -0.212 4.264 4.470 0.010 0.000 0.227 141 S C 1.628 176.242 174.600 0.024 0.000 1.044 141 S CA 1.474 59.697 58.200 0.039 0.000 1.050 141 S CB -0.080 63.137 63.200 0.028 0.000 0.901 141 S HN 0.207 nan 8.310 nan 0.000 0.447 142 K N 0.480 120.894 120.400 0.022 0.000 2.504 142 K HA 0.071 4.397 4.320 0.010 0.000 0.195 142 K C 0.724 177.329 176.600 0.009 0.000 1.036 142 K CA 0.847 57.142 56.287 0.013 0.000 0.984 142 K CB -0.164 32.343 32.500 0.013 0.000 0.788 142 K HN 0.492 nan 8.250 nan 0.000 0.488 143 N N 0.532 119.240 118.700 0.013 0.000 2.204 143 N HA 0.015 4.761 4.740 0.010 0.000 0.219 143 N C -0.463 175.042 175.510 -0.010 0.000 1.151 143 N CA -0.233 52.817 53.050 -0.000 0.000 0.867 143 N CB 0.494 38.980 38.487 -0.001 0.000 1.043 143 N HN -0.010 nan 8.380 nan 0.000 0.516 144 N N 1.025 119.723 118.700 -0.003 0.000 2.708 144 N HA -0.168 4.579 4.740 0.010 0.000 0.249 144 N C -1.073 174.415 175.510 -0.036 0.000 1.097 144 N CA 0.606 53.649 53.050 -0.013 0.000 0.710 144 N CB -1.004 37.471 38.487 -0.019 0.000 1.032 144 N HN 0.328 nan 8.380 nan 0.000 0.551 145 L N -0.649 120.557 121.223 -0.030 0.000 2.399 145 L HA 0.340 4.686 4.340 0.010 0.000 0.265 145 L C 0.875 177.716 176.870 -0.048 0.000 1.089 145 L CA -0.965 53.810 54.840 -0.107 0.000 0.802 145 L CB 0.522 42.539 42.059 -0.070 0.000 1.180 145 L HN 0.356 nan 8.230 nan 0.000 0.454 146 H N -1.219 117.861 119.070 0.015 0.000 2.415 146 H HA -0.134 4.428 4.556 0.010 0.000 0.323 146 H C -0.454 174.897 175.328 0.038 0.000 1.035 146 H CA -0.174 55.896 56.048 0.036 0.000 1.098 146 H CB -1.573 28.243 29.762 0.090 0.000 1.575 146 H HN 0.168 nan 8.280 nan 0.000 0.387 147 V N 0.376 120.324 119.914 0.058 0.000 2.585 147 V HA 0.211 4.338 4.120 0.010 0.000 0.296 147 V C 1.772 177.904 176.094 0.063 0.000 1.035 147 V CA 1.304 63.634 62.300 0.049 0.000 1.084 147 V CB 1.141 32.972 31.823 0.014 0.000 0.953 147 V HN 1.041 nan 8.190 nan 0.000 0.483 148 G N 4.043 112.880 108.800 0.063 0.000 2.166 148 G HA2 -0.254 3.712 3.960 0.010 0.000 0.260 148 G HA3 -0.254 3.712 3.960 0.010 0.000 0.260 148 G C 0.382 175.338 174.900 0.095 0.000 0.986 148 G CA 0.388 45.527 45.100 0.065 0.000 0.683 148 G HN 0.726 nan 8.290 nan 0.000 0.527 149 S N 0.104 115.874 115.700 0.117 0.000 2.525 149 S HA 0.640 5.116 4.470 0.010 0.000 0.278 149 S C 0.451 175.124 174.600 0.121 0.000 1.234 149 S CA -0.368 57.915 58.200 0.138 0.000 1.058 149 S CB 1.002 64.305 63.200 0.173 0.000 0.983 149 S HN 0.759 nan 8.310 nan 0.000 0.495 150 R N 1.748 122.341 120.500 0.155 0.000 2.473 150 R HA 0.466 4.812 4.340 0.010 0.000 0.303 150 R C -1.328 175.081 176.300 0.181 0.000 1.002 150 R CA -0.450 55.728 56.100 0.130 0.000 0.884 150 R CB 0.904 31.259 30.300 0.092 0.000 1.173 150 R HN 0.429 nan 8.270 nan 0.000 0.464 151 S N 2.692 118.441 115.700 0.081 0.000 2.489 151 S HA 0.370 4.846 4.470 0.010 0.000 0.277 151 S C -0.400 174.263 174.600 0.106 0.000 1.230 151 S CA -0.450 57.798 58.200 0.080 0.000 1.053 151 S CB 1.420 64.605 63.200 -0.026 0.000 0.955 151 S HN 0.421 nan 8.310 nan 0.000 0.488 152 V N 6.215 126.248 119.914 0.198 0.000 2.638 152 V HA 0.474 4.600 4.120 0.010 0.000 0.306 152 V C -2.422 173.795 176.094 0.204 0.000 1.052 152 V CA -2.138 60.288 62.300 0.210 0.000 0.885 152 V CB 2.130 34.141 31.823 0.314 0.000 0.999 152 V HN 0.620 nan 8.190 nan 0.000 0.424 153 P HA 0.472 nan 4.420 nan 0.000 0.287 153 P C -1.226 176.234 177.300 0.266 0.000 1.281 153 P CA -0.232 62.993 63.100 0.208 0.000 0.781 153 P CB 1.097 32.880 31.700 0.138 0.000 0.903 154 L N 3.019 124.404 121.223 0.271 0.000 2.410 154 L HA 0.377 4.723 4.340 0.010 0.000 0.270 154 L C 0.383 177.371 176.870 0.196 0.000 0.983 154 L CA -0.658 54.314 54.840 0.220 0.000 0.822 154 L CB 2.479 44.663 42.059 0.208 0.000 1.285 154 L HN 0.294 nan 8.230 nan 0.000 0.409 155 T N 1.403 116.019 114.554 0.104 0.000 3.688 155 T HA 0.466 4.822 4.350 0.010 0.000 0.307 155 T C -0.100 174.628 174.700 0.047 0.000 1.382 155 T CA -0.401 61.691 62.100 -0.015 0.000 1.136 155 T CB -0.656 68.111 68.868 -0.169 0.000 1.207 155 T HN 0.239 nan 8.240 nan 0.000 0.854 156 L N 1.752 123.044 121.223 0.115 0.000 2.343 156 L HA 0.365 4.712 4.340 0.010 0.000 0.275 156 L C 1.778 178.723 176.870 0.125 0.000 1.056 156 L CA -0.801 54.129 54.840 0.150 0.000 0.804 156 L CB 1.147 43.329 42.059 0.205 0.000 1.203 156 L HN 0.387 nan 8.230 nan 0.000 0.440 157 T N 0.846 115.461 114.554 0.102 0.000 2.777 157 T HA -0.051 4.306 4.350 0.010 0.000 0.266 157 T C 0.222 175.002 174.700 0.133 0.000 1.040 157 T CA 1.001 63.161 62.100 0.100 0.000 1.141 157 T CB 0.153 69.063 68.868 0.070 0.000 0.868 157 T HN 0.313 nan 8.240 nan 0.000 0.444 158 V N 0.493 120.476 119.914 0.115 0.000 2.841 158 V HA 0.581 4.707 4.120 0.010 0.000 0.310 158 V C -1.678 174.500 176.094 0.139 0.000 1.090 158 V CA -1.427 60.937 62.300 0.106 0.000 0.930 158 V CB 1.758 33.519 31.823 -0.104 0.000 1.014 158 V HN 0.276 nan 8.190 nan 0.000 0.425 159 F N 8.747 128.722 119.950 0.042 0.000 2.438 159 F HA 0.509 5.042 4.527 0.011 0.000 0.360 159 F C -1.627 174.151 175.800 -0.037 0.000 1.118 159 F CA -1.830 56.168 58.000 -0.004 0.000 1.164 159 F CB 1.769 40.758 39.000 -0.017 0.000 1.131 159 F HN 0.439 nan 8.300 nan 0.000 0.527 160 P HA -0.103 nan 4.420 nan 0.000 0.222 160 P C 0.537 177.627 177.300 -0.350 0.000 1.147 160 P CA 1.377 64.236 63.100 -0.403 0.000 0.790 160 P CB 0.162 31.604 31.700 -0.430 0.000 0.780 161 R N -1.432 118.745 120.500 -0.537 0.000 2.694 161 R HA 0.278 4.625 4.340 0.010 0.000 0.334 161 R C 0.193 176.528 176.300 0.060 0.000 1.143 161 R CA -0.633 55.351 56.100 -0.194 0.000 1.073 161 R CB -0.367 29.842 30.300 -0.152 0.000 1.366 161 R HN 0.183 nan 8.270 nan 0.000 0.577 162 M N 0.284 119.963 119.600 0.132 0.000 2.248 162 M HA 0.078 4.564 4.480 0.010 0.000 0.345 162 M C 1.085 177.126 176.300 -0.431 0.000 1.243 162 M CA 1.114 56.391 55.300 -0.039 0.000 1.090 162 M CB 0.621 33.363 32.600 0.236 0.000 1.683 162 M HN 0.467 nan 8.290 nan 0.000 0.450 163 G N 3.452 111.290 108.800 -1.603 0.000 2.258 163 G HA2 -0.252 3.714 3.960 0.010 0.000 0.274 163 G HA3 -0.252 3.714 3.960 0.010 0.000 0.274 163 G C 0.030 174.798 174.900 -0.219 0.000 1.021 163 G CA 0.332 44.930 45.100 -0.838 0.000 0.798 163 G HN 0.865 nan 8.290 nan 0.000 0.507 164 C N -0.408 118.699 119.300 -0.323 0.000 2.407 164 C HA 0.700 5.166 4.460 0.010 0.000 0.366 164 C C -1.679 173.433 174.990 0.203 0.000 1.213 164 C CA -1.497 57.535 59.018 0.022 0.000 2.011 164 C CB 1.607 29.334 27.740 -0.022 0.000 2.306 164 C HN 0.381 nan 8.230 nan 0.000 0.527 165 P HA 0.174 nan 4.420 nan 0.000 0.268 165 P C -0.461 176.979 177.300 0.232 0.000 1.204 165 P CA 0.853 64.099 63.100 0.244 0.000 0.768 165 P CB 0.199 31.997 31.700 0.163 0.000 0.842 166 D N 0.626 121.164 120.400 0.230 0.000 2.835 166 D HA -0.218 4.428 4.640 0.010 0.000 0.230 166 D C 0.341 176.746 176.300 0.175 0.000 1.130 166 D CA 0.838 54.927 54.000 0.148 0.000 0.738 166 D CB -1.779 39.077 40.800 0.093 0.000 1.090 166 D HN 0.592 nan 8.370 nan 0.000 0.433 167 F N -0.324 119.646 119.950 0.033 0.000 2.714 167 F HA 0.225 4.758 4.527 0.010 0.000 0.294 167 F C 0.780 176.517 175.800 -0.105 0.000 1.120 167 F CA -0.584 57.444 58.000 0.048 0.000 1.398 167 F CB 0.203 39.288 39.000 0.143 0.000 1.120 167 F HN 0.012 nan 8.300 nan 0.000 0.589 168 I N 0.088 120.173 120.570 -0.809 0.000 2.603 168 I HA 0.391 4.568 4.170 0.010 0.000 0.300 168 I C -0.179 175.729 176.117 -0.348 0.000 1.017 168 I CA -1.327 59.538 61.300 -0.725 0.000 1.098 168 I CB 1.407 38.855 38.000 -0.921 0.000 1.279 168 I HN 0.039 nan 8.210 nan 0.000 0.437 169 N N 5.445 123.991 118.700 -0.255 0.000 3.115 169 N HA 0.220 4.966 4.740 0.010 0.000 0.305 169 N C -0.816 174.644 175.510 -0.084 0.000 1.305 169 N CA 0.112 53.094 53.050 -0.114 0.000 1.154 169 N CB -0.175 38.280 38.487 -0.053 0.000 1.454 169 N HN 0.757 nan 8.380 nan 0.000 0.551 170 I N 0.162 120.654 120.570 -0.129 0.000 2.447 170 I HA 0.168 4.344 4.170 0.010 0.000 0.287 170 I C -0.229 175.839 176.117 -0.081 0.000 1.023 170 I CA -1.185 60.053 61.300 -0.102 0.000 1.083 170 I CB 1.560 39.479 38.000 -0.135 0.000 1.245 170 I HN -0.125 nan 8.210 nan 0.000 0.434 171 K N 4.438 124.807 120.400 -0.053 0.000 2.472 171 K HA -0.036 4.290 4.320 0.010 0.000 0.280 171 K C 0.084 176.677 176.600 -0.011 0.000 1.028 171 K CA 0.727 56.997 56.287 -0.029 0.000 1.045 171 K CB -0.100 32.386 32.500 -0.025 0.000 0.902 171 K HN 0.547 nan 8.250 nan 0.000 0.478 172 D N 3.257 123.662 120.400 0.008 0.000 2.746 172 D HA -0.124 4.522 4.640 0.010 0.000 0.241 172 D C -1.691 174.639 176.300 0.049 0.000 1.140 172 D CA 0.544 54.576 54.000 0.053 0.000 0.707 172 D CB 0.008 40.850 40.800 0.071 0.000 1.034 172 D HN 0.436 nan 8.370 nan 0.000 0.423 173 P HA -0.064 nan 4.420 nan 0.000 0.233 173 P C 1.115 178.277 177.300 -0.230 0.000 1.167 173 P CA 0.777 63.770 63.100 -0.179 0.000 0.770 173 P CB -0.266 31.183 31.700 -0.418 0.000 0.837 174 W N 1.425 122.789 121.300 0.106 0.000 3.353 174 W HA 0.072 4.737 4.660 0.009 0.000 0.304 174 W C 1.398 178.016 176.519 0.164 0.000 1.273 174 W CA -0.469 56.988 57.345 0.187 0.000 1.773 174 W CB -0.483 29.130 29.460 0.255 0.000 1.095 174 W HN 0.016 nan 8.180 nan 0.000 0.676 175 N N 1.171 120.053 118.700 0.302 0.000 2.501 175 N HA -0.118 4.628 4.740 0.010 0.000 0.195 175 N C 0.140 175.764 175.510 0.191 0.000 1.213 175 N CA 0.827 54.014 53.050 0.228 0.000 0.864 175 N CB -0.949 37.648 38.487 0.183 0.000 0.999 175 N HN 0.272 nan 8.380 nan 0.000 0.454 176 H N -2.809 116.282 119.070 0.034 0.000 2.948 176 H HA 0.472 5.034 4.556 0.010 0.000 0.315 176 H C -1.347 173.909 175.328 -0.119 0.000 1.360 176 H CA -0.894 55.095 56.048 -0.098 0.000 1.125 176 H CB 0.598 30.338 29.762 -0.038 0.000 1.844 176 H HN -0.168 nan 8.280 nan 0.000 0.529 177 K N 0.867 121.145 120.400 -0.204 0.000 2.098 177 K HA 0.205 4.532 4.320 0.010 0.000 0.258 177 K C -0.095 176.669 176.600 0.274 0.000 0.973 177 K CA -0.915 55.315 56.287 -0.096 0.000 0.898 177 K CB 0.884 33.294 32.500 -0.151 0.000 1.057 177 K HN 0.625 nan 8.250 nan 0.000 0.447 178 N N 1.249 120.286 118.700 0.562 0.000 3.194 178 N HA 0.111 4.857 4.740 0.010 0.000 0.271 178 N C 0.162 175.863 175.510 0.318 0.000 1.308 178 N CA -0.365 52.931 53.050 0.411 0.000 1.042 178 N CB 1.088 39.845 38.487 0.449 0.000 1.310 178 N HN 0.581 nan 8.380 nan 0.000 0.502 179 A N 0.760 123.742 122.820 0.270 0.000 2.125 179 A HA 0.057 4.383 4.320 0.010 0.000 0.219 179 A C 2.056 179.597 177.584 -0.071 0.000 1.156 179 A CA 1.429 53.511 52.037 0.074 0.000 0.671 179 A CB -0.311 18.799 19.000 0.183 0.000 0.794 179 A HN 0.635 nan 8.150 nan 0.000 0.459 180 A N 0.035 122.867 122.820 0.020 0.000 1.843 180 A HA 0.027 4.353 4.320 0.010 0.000 0.213 180 A C 2.504 180.084 177.584 -0.006 0.000 1.202 180 A CA 1.968 54.019 52.037 0.024 0.000 0.607 180 A CB -0.801 18.244 19.000 0.076 0.000 0.847 180 A HN 0.927 nan 8.150 nan 0.000 0.445 181 S N -1.706 114.012 115.700 0.030 0.000 2.458 181 S HA 0.054 4.530 4.470 0.010 0.000 0.223 181 S C 1.010 175.582 174.600 -0.046 0.000 1.019 181 S CA 0.697 58.917 58.200 0.034 0.000 0.937 181 S CB -0.243 63.026 63.200 0.116 0.000 0.788 181 S HN 0.479 nan 8.310 nan 0.000 0.511 182 R N 0.917 121.347 120.500 -0.116 0.000 3.627 182 R HA -0.120 4.226 4.340 0.010 0.000 0.281 182 R C -0.091 176.243 176.300 0.056 0.000 1.140 182 R CA 0.700 56.666 56.100 -0.224 0.000 0.761 182 R CB -2.616 27.263 30.300 -0.702 0.000 1.181 182 R HN 0.472 nan 8.270 nan 0.000 0.472 183 S N -0.032 115.759 115.700 0.151 0.000 2.572 183 S HA 0.204 4.681 4.470 0.010 0.000 0.279 183 S C 1.695 176.321 174.600 0.043 0.000 1.341 183 S CA -0.566 57.728 58.200 0.157 0.000 1.043 183 S CB 0.657 64.025 63.200 0.279 0.000 0.887 183 S HN 0.353 nan 8.310 nan 0.000 0.516 184 L N 3.425 124.478 121.223 -0.283 0.000 2.191 184 L HA -0.083 4.263 4.340 0.010 0.000 0.212 184 L C 0.942 177.485 176.870 -0.544 0.000 1.103 184 L CA 1.456 55.837 54.840 -0.766 0.000 0.769 184 L CB -0.449 40.745 42.059 -1.442 0.000 0.908 184 L HN 0.723 nan 8.230 nan 0.000 0.438 185 F N -1.926 118.275 119.950 0.419 0.000 2.778 185 F HA 0.259 4.792 4.527 0.010 0.000 0.314 185 F C 0.693 176.787 175.800 0.490 0.000 1.073 185 F CA -0.393 57.929 58.000 0.536 0.000 1.218 185 F CB 0.254 39.540 39.000 0.477 0.000 1.037 185 F HN -0.260 nan 8.300 nan 0.000 0.594 186 L N 3.381 124.918 121.223 0.523 0.000 2.276 186 L HA 0.451 4.797 4.340 0.010 0.000 0.286 186 L C -2.603 174.432 176.870 0.275 0.000 1.024 186 L CA -2.012 53.006 54.840 0.295 0.000 0.826 186 L CB 0.954 43.043 42.059 0.050 0.000 1.211 186 L HN -0.307 nan 8.230 nan 0.000 0.422 187 P HA 0.051 nan 4.420 nan 0.000 0.269 187 P C -0.043 177.258 177.300 0.002 0.000 1.209 187 P CA -0.253 62.745 63.100 -0.169 0.000 0.776 187 P CB 0.762 32.130 31.700 -0.553 0.000 0.876 188 D N 1.228 121.665 120.400 0.062 0.000 2.389 188 D HA -0.136 4.510 4.640 0.010 0.000 0.221 188 D C 1.046 177.352 176.300 0.009 0.000 0.974 188 D CA 1.112 55.151 54.000 0.065 0.000 0.923 188 D CB -0.200 40.661 40.800 0.102 0.000 0.892 188 D HN 0.472 nan 8.370 nan 0.000 0.518 189 E N -0.635 119.550 120.200 -0.025 0.000 2.511 189 E HA -0.059 4.297 4.350 0.010 0.000 0.196 189 E C 1.991 178.547 176.600 -0.075 0.000 1.066 189 E CA -0.014 56.350 56.400 -0.060 0.000 0.871 189 E CB 0.221 29.867 29.700 -0.089 0.000 0.863 189 E HN 0.266 nan 8.360 nan 0.000 0.520 190 V N -1.505 118.388 119.914 -0.035 0.000 3.217 190 V HA 0.108 4.234 4.120 0.010 0.000 0.264 190 V C 0.850 176.913 176.094 -0.052 0.000 1.135 190 V CA 0.435 62.771 62.300 0.060 0.000 1.142 190 V CB -0.457 31.467 31.823 0.168 0.000 0.754 190 V HN 0.032 nan 8.190 nan 0.000 0.484 191 I N 2.445 122.904 120.570 -0.184 0.000 2.331 191 I HA 0.275 4.451 4.170 0.010 0.000 0.292 191 I C 0.510 176.434 176.117 -0.322 0.000 0.998 191 I CA -0.289 60.753 61.300 -0.430 0.000 1.267 191 I CB 0.993 38.808 38.000 -0.308 0.000 1.386 191 I HN 0.192 nan 8.210 nan 0.000 0.476 192 N N 5.843 124.273 118.700 -0.449 0.000 2.407 192 N HA -0.023 4.724 4.740 0.010 0.000 0.250 192 N C 0.736 176.233 175.510 -0.021 0.000 1.236 192 N CA 0.356 53.258 53.050 -0.245 0.000 0.879 192 N CB 0.802 39.039 38.487 -0.416 0.000 1.088 192 N HN 0.539 nan 8.380 nan 0.000 0.450 193 R N 1.361 121.854 120.500 -0.011 0.000 2.323 193 R HA 0.046 4.392 4.340 0.010 0.000 0.198 193 R C 0.160 176.457 176.300 -0.006 0.000 0.988 193 R CA 0.203 56.283 56.100 -0.033 0.000 1.041 193 R CB -0.130 30.103 30.300 -0.112 0.000 0.926 193 R HN 0.531 nan 8.270 nan 0.000 0.476 194 H N 1.205 120.370 119.070 0.159 0.000 2.929 194 H HA -0.032 4.530 4.556 0.010 0.000 0.317 194 H C 1.845 177.222 175.328 0.080 0.000 1.031 194 H CA 0.220 56.351 56.048 0.138 0.000 1.466 194 H CB 1.367 31.271 29.762 0.236 0.000 1.482 194 H HN -0.035 nan 8.280 nan 0.000 0.561 195 V N 2.647 122.593 119.914 0.054 0.000 2.439 195 V HA -0.334 3.792 4.120 0.010 0.000 0.253 195 V C 2.441 178.543 176.094 0.013 0.000 1.074 195 V CA 2.163 64.458 62.300 -0.008 0.000 1.076 195 V CB -0.634 31.119 31.823 -0.117 0.000 0.664 195 V HN 0.707 nan 8.190 nan 0.000 0.461 196 R N -0.077 120.399 120.500 -0.040 0.000 2.113 196 R HA -0.195 4.151 4.340 0.010 0.000 0.244 196 R C 2.113 178.348 176.300 -0.109 0.000 1.142 196 R CA 2.687 58.731 56.100 -0.093 0.000 0.953 196 R CB -0.464 29.641 30.300 -0.325 0.000 0.860 196 R HN 0.579 nan 8.270 nan 0.000 0.438 197 F N 0.055 120.105 119.950 0.167 0.000 2.098 197 F HA 0.038 4.572 4.527 0.012 0.000 0.294 197 F C -0.709 175.185 175.800 0.158 0.000 1.107 197 F CA 0.560 58.660 58.000 0.167 0.000 1.234 197 F CB -1.590 37.396 39.000 -0.023 0.000 1.002 197 F HN 0.125 nan 8.300 nan 0.000 0.472 198 P HA -0.187 nan 4.420 nan 0.000 0.216 198 P C 1.122 178.519 177.300 0.161 0.000 1.153 198 P CA 1.789 64.986 63.100 0.162 0.000 0.858 198 P CB -0.102 31.658 31.700 0.100 0.000 0.789 199 N N -0.351 118.437 118.700 0.147 0.000 2.043 199 N HA -0.158 4.588 4.740 0.010 0.000 0.193 199 N C 1.688 177.291 175.510 0.155 0.000 1.037 199 N CA 1.402 54.538 53.050 0.142 0.000 0.851 199 N CB -1.074 37.503 38.487 0.148 0.000 1.027 199 N HN 0.013 nan 8.380 nan 0.000 0.422 200 L N -0.170 121.160 121.223 0.179 0.000 2.042 200 L HA -0.200 4.146 4.340 0.010 0.000 0.210 200 L C 2.111 179.066 176.870 0.142 0.000 1.076 200 L CA 1.566 56.512 54.840 0.176 0.000 0.749 200 L CB -0.822 41.373 42.059 0.227 0.000 0.893 200 L HN 0.318 nan 8.230 nan 0.000 0.432 201 T N -0.299 114.372 114.554 0.195 0.000 2.684 201 T HA -0.209 4.147 4.350 0.010 0.000 0.267 201 T C 1.957 176.694 174.700 0.062 0.000 1.036 201 T CA 1.399 63.588 62.100 0.148 0.000 1.148 201 T CB -0.307 68.701 68.868 0.234 0.000 0.863 201 T HN 0.473 nan 8.240 nan 0.000 0.436 202 A N 1.629 124.489 122.820 0.066 0.000 1.855 202 A HA -0.071 4.255 4.320 0.010 0.000 0.215 202 A C 2.640 180.211 177.584 -0.022 0.000 1.191 202 A CA 1.922 53.972 52.037 0.021 0.000 0.613 202 A CB -0.982 18.047 19.000 0.048 0.000 0.829 202 A HN 0.448 nan 8.150 nan 0.000 0.442 203 S N 0.177 115.890 115.700 0.023 0.000 2.370 203 S HA -0.157 4.320 4.470 0.010 0.000 0.226 203 S C 1.796 176.237 174.600 -0.266 0.000 1.033 203 S CA 1.658 59.843 58.200 -0.024 0.000 1.011 203 S CB -0.578 62.711 63.200 0.147 0.000 0.852 203 S HN 0.524 nan 8.310 nan 0.000 0.457 204 I N 1.063 121.534 120.570 -0.165 0.000 2.315 204 I HA -0.168 4.008 4.170 0.010 0.000 0.248 204 I C 2.758 178.734 176.117 -0.235 0.000 1.117 204 I CA 1.086 62.259 61.300 -0.212 0.000 1.404 204 I CB -0.291 37.648 38.000 -0.101 0.000 1.071 204 I HN 0.215 nan 8.210 nan 0.000 0.419 205 R N 0.706 121.103 120.500 -0.171 0.000 2.062 205 R HA -0.139 4.207 4.340 0.010 0.000 0.231 205 R C 2.322 178.503 176.300 -0.199 0.000 1.136 205 R CA 2.121 58.132 56.100 -0.148 0.000 0.948 205 R CB -0.295 29.943 30.300 -0.104 0.000 0.845 205 R HN 0.240 nan 8.270 nan 0.000 0.430 206 T N 0.889 115.289 114.554 -0.258 0.000 2.652 206 T HA -0.204 4.152 4.350 0.010 0.000 0.267 206 T C 1.787 176.198 174.700 -0.480 0.000 1.039 206 T CA 1.720 63.621 62.100 -0.333 0.000 1.153 206 T CB -0.345 68.283 68.868 -0.399 0.000 0.863 206 T HN 0.363 nan 8.240 nan 0.000 0.428 207 R N 1.051 121.031 120.500 -0.868 0.000 2.080 207 R HA -0.061 4.286 4.340 0.010 0.000 0.236 207 R C 2.614 178.685 176.300 -0.383 0.000 1.137 207 R CA 1.518 57.020 56.100 -0.996 0.000 0.943 207 R CB -0.228 29.153 30.300 -1.533 0.000 0.846 207 R HN 0.251 nan 8.270 nan 0.000 0.431 208 R N -0.581 119.740 120.500 -0.298 0.000 2.083 208 R HA -0.121 4.226 4.340 0.010 0.000 0.237 208 R C 1.025 177.279 176.300 -0.076 0.000 1.137 208 R CA 1.882 57.893 56.100 -0.148 0.000 0.951 208 R CB -0.341 29.881 30.300 -0.131 0.000 0.851 208 R HN 0.619 nan 8.270 nan 0.000 0.434 209 G N 0.192 108.945 108.800 -0.079 0.000 2.136 209 G HA2 -0.271 3.695 3.960 0.010 0.000 0.242 209 G HA3 -0.271 3.695 3.960 0.010 0.000 0.242 209 G C -0.587 174.313 174.900 0.001 0.000 0.989 209 G CA 0.669 45.767 45.100 -0.003 0.000 0.682 209 G HN 0.527 nan 8.290 nan 0.000 0.522 210 E N -0.867 119.315 120.200 -0.031 0.000 2.412 210 E HA 0.456 4.812 4.350 0.010 0.000 0.279 210 E C -0.523 176.055 176.600 -0.036 0.000 0.984 210 E CA -1.225 55.161 56.400 -0.023 0.000 0.788 210 E CB 1.428 31.122 29.700 -0.011 0.000 1.277 210 E HN 0.149 nan 8.360 nan 0.000 0.455 211 K N 1.129 121.517 120.400 -0.019 0.000 2.414 211 K HA 0.113 4.439 4.320 0.010 0.000 0.272 211 K C 0.406 176.995 176.600 -0.019 0.000 0.993 211 K CA -0.234 56.044 56.287 -0.014 0.000 0.964 211 K CB 0.458 32.974 32.500 0.026 0.000 0.925 211 K HN 0.395 nan 8.250 nan 0.000 0.487 212 V N -0.162 119.729 119.914 -0.039 0.000 3.083 212 V HA -0.044 4.082 4.120 0.010 0.000 0.303 212 V C 0.170 176.231 176.094 -0.055 0.000 1.151 212 V CA -0.599 61.666 62.300 -0.059 0.000 1.275 212 V CB 0.407 32.181 31.823 -0.082 0.000 0.950 212 V HN 0.888 nan 8.190 nan 0.000 0.506 213 C N 6.629 125.885 119.300 -0.073 0.000 2.516 213 C HA 0.855 5.321 4.460 0.010 0.000 0.338 213 C C -0.622 174.293 174.990 -0.125 0.000 1.132 213 C CA -0.509 58.465 59.018 -0.073 0.000 1.310 213 C CB 0.638 28.393 27.740 0.024 0.000 1.898 213 C HN 0.990 nan 8.230 nan 0.000 0.452 214 M N 5.595 125.074 119.600 -0.202 0.000 2.106 214 M HA 0.409 4.895 4.480 0.010 0.000 0.288 214 M C -0.690 175.496 176.300 -0.190 0.000 0.941 214 M CA 0.107 55.282 55.300 -0.208 0.000 0.934 214 M CB 1.212 33.650 32.600 -0.269 0.000 1.551 214 M HN 0.616 nan 8.290 nan 0.000 0.437 215 N N 1.515 120.153 118.700 -0.104 0.000 2.437 215 N HA 0.624 5.370 4.740 0.010 0.000 0.259 215 N C -1.334 174.299 175.510 0.205 0.000 0.983 215 N CA -0.496 52.560 53.050 0.011 0.000 0.937 215 N CB 1.656 40.039 38.487 -0.174 0.000 1.122 215 N HN 0.346 nan 8.380 nan 0.000 0.499 216 V N 4.342 124.362 119.914 0.176 0.000 2.409 216 V HA 0.431 4.557 4.120 0.010 0.000 0.291 216 V C -2.022 174.071 176.094 -0.001 0.000 1.020 216 V CA -1.984 60.364 62.300 0.082 0.000 0.848 216 V CB 1.670 33.406 31.823 -0.144 0.000 0.990 216 V HN 0.587 nan 8.190 nan 0.000 0.430 217 P HA 0.036 nan 4.420 nan 0.000 0.265 217 P C -0.368 176.749 177.300 -0.306 0.000 1.193 217 P CA -0.029 62.674 63.100 -0.662 0.000 0.765 217 P CB 0.662 32.062 31.700 -0.499 0.000 0.823 218 M N 4.322 123.705 119.600 -0.361 0.000 2.250 218 M HA 0.182 4.668 4.480 0.010 0.000 0.344 218 M C -0.189 176.092 176.300 -0.032 0.000 1.150 218 M CA -0.652 54.542 55.300 -0.177 0.000 1.147 218 M CB 0.324 32.740 32.600 -0.305 0.000 1.498 218 M HN 0.273 nan 8.290 nan 0.000 0.461 219 Y N 4.453 124.750 120.300 -0.005 0.000 2.526 219 Y HA 0.131 4.687 4.550 0.010 0.000 0.330 219 Y C -0.420 175.499 175.900 0.032 0.000 1.156 219 Y CA 0.201 58.319 58.100 0.029 0.000 1.419 219 Y CB 0.465 38.976 38.460 0.085 0.000 1.250 219 Y HN 0.444 nan 8.280 nan 0.000 0.540 220 K N 6.280 126.321 120.400 -0.598 0.000 2.229 220 K HA 0.094 4.420 4.320 0.010 0.000 0.247 220 K C -0.778 175.499 176.600 -0.538 0.000 1.117 220 K CA -0.205 55.831 56.287 -0.418 0.000 1.036 220 K CB -0.112 32.229 32.500 -0.264 0.000 1.654 220 K HN 0.800 nan 8.250 nan 0.000 0.405 221 D N 1.224 121.394 120.400 -0.383 0.000 2.387 221 D HA 0.106 4.752 4.640 0.010 0.000 0.251 221 D C 1.389 177.674 176.300 -0.025 0.000 1.141 221 D CA -0.466 53.452 54.000 -0.138 0.000 0.987 221 D CB 1.188 42.110 40.800 0.204 0.000 1.116 221 D HN 0.247 nan 8.370 nan 0.000 0.491 222 I N 0.926 121.514 120.570 0.031 0.000 2.335 222 I HA -0.221 3.956 4.170 0.010 0.000 0.251 222 I C 1.417 177.540 176.117 0.009 0.000 1.129 222 I CA 1.433 62.736 61.300 0.005 0.000 1.402 222 I CB 0.156 38.151 38.000 -0.009 0.000 1.069 222 I HN 0.396 nan 8.210 nan 0.000 0.424 223 A N -0.687 122.154 122.820 0.036 0.000 2.630 223 A HA 0.290 4.616 4.320 0.010 0.000 0.290 223 A C 0.585 178.202 177.584 0.054 0.000 1.267 223 A CA -0.252 51.803 52.037 0.031 0.000 0.950 223 A CB -0.432 18.581 19.000 0.022 0.000 1.144 223 A HN 0.206 nan 8.150 nan 0.000 0.527 224 T N 3.542 118.132 114.554 0.061 0.000 2.834 224 T HA 0.360 4.716 4.350 0.010 0.000 0.298 224 T C -2.308 172.440 174.700 0.079 0.000 0.966 224 T CA -0.418 61.745 62.100 0.106 0.000 1.141 224 T CB 0.553 69.463 68.868 0.070 0.000 0.905 224 T HN 0.223 nan 8.240 nan 0.000 0.535 225 P HA 0.035 nan 4.420 nan 0.000 0.267 225 P C 1.024 178.329 177.300 0.008 0.000 1.195 225 P CA -0.141 63.012 63.100 0.088 0.000 0.773 225 P CB 0.618 32.420 31.700 0.170 0.000 0.837 226 E N -0.194 120.007 120.200 0.002 0.000 2.150 226 E HA -0.060 4.296 4.350 0.010 0.000 0.193 226 E C 0.916 177.493 176.600 -0.038 0.000 0.985 226 E CA 1.354 57.741 56.400 -0.021 0.000 0.814 226 E CB -0.181 29.514 29.700 -0.007 0.000 0.752 226 E HN 0.670 nan 8.360 nan 0.000 0.466 227 T N -1.753 112.783 114.554 -0.030 0.000 2.910 227 T HA 0.220 4.576 4.350 0.010 0.000 0.287 227 T C -0.216 174.430 174.700 -0.089 0.000 1.050 227 T CA -0.956 61.114 62.100 -0.050 0.000 1.011 227 T CB 1.952 70.813 68.868 -0.011 0.000 1.195 227 T HN -0.296 nan 8.240 nan 0.000 0.540 228 D N 1.730 122.059 120.400 -0.119 0.000 2.441 228 D HA 0.069 4.716 4.640 0.010 0.000 0.243 228 D C 0.481 176.905 176.300 0.207 0.000 1.257 228 D CA -0.376 53.590 54.000 -0.057 0.000 1.027 228 D CB -0.182 40.577 40.800 -0.068 0.000 1.084 228 D HN 0.608 nan 8.370 nan 0.000 0.514 229 D N 0.694 121.280 120.400 0.309 0.000 2.370 229 D HA -0.136 4.510 4.640 0.010 0.000 0.256 229 D C 1.170 177.658 176.300 0.313 0.000 1.197 229 D CA 0.181 54.343 54.000 0.270 0.000 0.922 229 D CB -0.279 40.662 40.800 0.236 0.000 0.911 229 D HN 0.177 nan 8.370 nan 0.000 0.517 230 S N -0.797 115.148 115.700 0.408 0.000 2.517 230 S HA 0.107 4.583 4.470 0.010 0.000 0.214 230 S C 0.740 175.657 174.600 0.529 0.000 0.991 230 S CA -0.667 57.786 58.200 0.422 0.000 0.906 230 S CB -0.390 63.062 63.200 0.421 0.000 0.789 230 S HN 0.197 nan 8.310 nan 0.000 0.513 231 I N 3.139 123.953 120.570 0.406 0.000 2.648 231 I HA 0.232 4.408 4.170 0.010 0.000 0.284 231 I C -0.047 176.208 176.117 0.232 0.000 1.153 231 I CA -0.283 61.201 61.300 0.306 0.000 1.426 231 I CB 0.371 38.441 38.000 0.116 0.000 1.381 231 I HN 0.478 nan 8.210 nan 0.000 0.571 232 Y N 3.024 123.323 120.300 -0.001 0.000 2.638 232 Y HA 0.657 5.213 4.550 0.010 0.000 0.339 232 Y C -0.974 174.848 175.900 -0.129 0.000 1.084 232 Y CA -1.590 56.469 58.100 -0.068 0.000 1.068 232 Y CB 0.781 39.184 38.460 -0.096 0.000 1.294 232 Y HN 0.400 nan 8.280 nan 0.000 0.480 233 D N 0.983 121.346 120.400 -0.062 0.000 2.253 233 D HA 0.543 5.189 4.640 0.010 0.000 0.249 233 D C -0.988 175.219 176.300 -0.155 0.000 1.049 233 D CA -0.296 53.610 54.000 -0.157 0.000 0.929 233 D CB 1.428 42.188 40.800 -0.067 0.000 1.176 233 D HN 0.766 nan 8.370 nan 0.000 0.437 234 R N 1.118 121.474 120.500 -0.240 0.000 2.734 234 R HA 0.321 4.667 4.340 0.010 0.000 0.271 234 R C -1.174 175.008 176.300 -0.197 0.000 1.021 234 R CA -0.557 55.383 56.100 -0.267 0.000 0.893 234 R CB 1.326 31.316 30.300 -0.517 0.000 1.244 234 R HN 0.365 nan 8.270 nan 0.000 0.464 235 D N 1.174 121.481 120.400 -0.155 0.000 2.673 235 D HA 0.061 4.707 4.640 0.010 0.000 0.278 235 D C 0.380 176.734 176.300 0.090 0.000 1.393 235 D CA 0.065 54.055 54.000 -0.016 0.000 0.805 235 D CB 0.441 41.256 40.800 0.025 0.000 1.110 235 D HN 0.426 nan 8.370 nan 0.000 0.476 236 W N 0.319 121.446 121.300 -0.287 0.000 2.453 236 W HA 0.109 4.775 4.660 0.011 0.000 0.289 236 W C 0.599 176.698 176.519 -0.700 0.000 1.215 236 W CA 0.150 57.126 57.345 -0.616 0.000 1.297 236 W CB -0.353 28.516 29.460 -0.986 0.000 1.113 236 W HN -0.101 nan 8.180 nan 0.000 0.551 237 F N -0.302 119.749 119.950 0.168 0.000 2.556 237 F HA 0.506 5.038 4.527 0.010 0.000 0.314 237 F C -0.326 175.454 175.800 -0.033 0.000 1.106 237 F CA -1.446 56.600 58.000 0.075 0.000 0.911 237 F CB 1.123 40.169 39.000 0.076 0.000 1.190 237 F HN -0.547 nan 8.300 nan 0.000 0.448 238 L N 4.838 126.146 121.223 0.142 0.000 2.362 238 L HA 0.465 4.811 4.340 0.010 0.000 0.275 238 L C -1.634 175.047 176.870 -0.315 0.000 0.998 238 L CA -1.593 53.156 54.840 -0.151 0.000 0.820 238 L CB 2.458 44.448 42.059 -0.114 0.000 1.270 238 L HN 0.402 nan 8.230 nan 0.000 0.415 239 P HA 0.009 nan 4.420 nan 0.000 0.241 239 P C 0.653 177.808 177.300 -0.242 0.000 1.191 239 P CA 0.446 63.136 63.100 -0.684 0.000 0.771 239 P CB 0.624 31.952 31.700 -0.620 0.000 0.929 240 E N 0.885 121.016 120.200 -0.115 0.000 2.058 240 E HA -0.176 4.180 4.350 0.010 0.000 0.194 240 E C 1.525 178.102 176.600 -0.038 0.000 0.997 240 E CA 1.513 57.886 56.400 -0.044 0.000 0.801 240 E CB -0.707 28.980 29.700 -0.022 0.000 0.746 240 E HN 0.221 nan 8.360 nan 0.000 0.450 241 D N -0.152 120.234 120.400 -0.022 0.000 2.264 241 D HA -0.092 4.554 4.640 0.010 0.000 0.208 241 D C 1.205 177.426 176.300 -0.133 0.000 0.966 241 D CA 0.775 54.711 54.000 -0.106 0.000 0.864 241 D CB 0.110 40.843 40.800 -0.112 0.000 0.933 241 D HN 0.006 nan 8.370 nan 0.000 0.499 242 K N 0.315 120.660 120.400 -0.092 0.000 2.393 242 K HA 0.104 4.431 4.320 0.010 0.000 0.193 242 K C 1.586 178.142 176.600 -0.074 0.000 1.026 242 K CA 0.098 56.339 56.287 -0.077 0.000 1.064 242 K CB 0.313 32.792 32.500 -0.035 0.000 0.833 242 K HN 0.308 nan 8.250 nan 0.000 0.521 243 E N 1.189 121.346 120.200 -0.071 0.000 2.072 243 E HA -0.112 4.244 4.350 0.010 0.000 0.191 243 E C 2.007 178.545 176.600 -0.104 0.000 0.985 243 E CA 0.999 57.367 56.400 -0.054 0.000 0.801 243 E CB -0.111 29.581 29.700 -0.013 0.000 0.750 243 E HN 0.230 nan 8.360 nan 0.000 0.452 244 A N 2.173 124.902 122.820 -0.152 0.000 1.884 244 A HA -0.306 4.020 4.320 0.010 0.000 0.219 244 A C 2.104 179.447 177.584 -0.403 0.000 1.197 244 A CA 1.973 53.791 52.037 -0.364 0.000 0.637 244 A CB -0.544 18.251 19.000 -0.341 0.000 0.827 244 A HN 0.090 nan 8.150 nan 0.000 0.450 245 K N -0.617 119.635 120.400 -0.248 0.000 2.103 245 K HA -0.091 4.235 4.320 0.010 0.000 0.207 245 K C 1.812 178.316 176.600 -0.160 0.000 1.048 245 K CA 1.493 57.667 56.287 -0.188 0.000 0.930 245 K CB -0.268 32.158 32.500 -0.123 0.000 0.716 245 K HN 0.531 nan 8.250 nan 0.000 0.444 246 L N -0.390 120.752 121.223 -0.135 0.000 2.270 246 L HA -0.012 4.334 4.340 0.010 0.000 0.210 246 L C 2.346 179.147 176.870 -0.115 0.000 1.104 246 L CA 0.762 55.541 54.840 -0.102 0.000 0.804 246 L CB -0.148 41.873 42.059 -0.063 0.000 0.937 246 L HN 0.176 nan 8.230 nan 0.000 0.450 247 A N -0.541 122.191 122.820 -0.148 0.000 2.030 247 A HA 0.059 4.385 4.320 0.010 0.000 0.215 247 A C 1.458 178.960 177.584 -0.136 0.000 1.164 247 A CA 0.361 52.339 52.037 -0.099 0.000 0.697 247 A CB -0.239 18.775 19.000 0.024 0.000 0.827 247 A HN 0.382 nan 8.150 nan 0.000 0.457 248 S N -0.021 115.502 115.700 -0.295 0.000 2.608 248 S HA 0.534 5.011 4.470 0.010 0.000 0.261 248 S C -0.240 174.266 174.600 -0.157 0.000 1.314 248 S CA -0.340 57.706 58.200 -0.257 0.000 0.992 248 S CB 0.759 63.724 63.200 -0.391 0.000 0.935 248 S HN 0.360 nan 8.310 nan 0.000 0.564 249 K N 0.549 120.890 120.400 -0.098 0.000 2.543 249 K HA 0.384 4.710 4.320 0.010 0.000 0.255 249 K C -3.205 173.440 176.600 0.075 0.000 0.934 249 K CA -1.942 54.297 56.287 -0.080 0.000 0.810 249 K CB 2.036 34.359 32.500 -0.295 0.000 1.315 249 K HN 0.316 nan 8.250 nan 0.000 0.433 250 P HA -0.061 nan 4.420 nan 0.000 0.261 250 P C 0.485 177.872 177.300 0.145 0.000 1.173 250 P CA 1.181 64.323 63.100 0.071 0.000 0.760 250 P CB 0.381 32.104 31.700 0.038 0.000 0.783 251 G N 1.298 110.096 108.800 -0.002 0.000 2.147 251 G HA2 -0.245 3.721 3.960 0.010 0.000 0.244 251 G HA3 -0.245 3.721 3.960 0.010 0.000 0.244 251 G C -0.302 174.388 174.900 -0.350 0.000 1.005 251 G CA -0.494 44.516 45.100 -0.150 0.000 0.713 251 G HN 0.399 nan 8.290 nan 0.000 0.515 252 F N -0.565 119.267 119.950 -0.197 0.000 2.561 252 F HA 0.605 5.138 4.527 0.010 0.000 0.313 252 F C 0.589 176.226 175.800 -0.271 0.000 1.126 252 F CA -1.230 56.659 58.000 -0.186 0.000 0.918 252 F CB 1.369 40.301 39.000 -0.114 0.000 1.199 252 F HN -0.010 nan 8.300 nan 0.000 0.444 253 I N 3.607 124.084 120.570 -0.155 0.000 2.556 253 I HA 0.001 4.178 4.170 0.010 0.000 0.284 253 I C -0.691 175.378 176.117 -0.080 0.000 1.114 253 I CA -0.140 61.014 61.300 -0.244 0.000 1.418 253 I CB 0.262 38.151 38.000 -0.186 0.000 1.394 253 I HN 0.480 nan 8.210 nan 0.000 0.552 254 Y N 7.902 128.080 120.300 -0.204 0.000 2.331 254 Y HA 0.697 5.253 4.550 0.010 0.000 0.338 254 Y C -0.720 175.001 175.900 -0.298 0.000 0.992 254 Y CA -0.953 57.050 58.100 -0.162 0.000 1.121 254 Y CB 1.024 39.456 38.460 -0.046 0.000 1.184 254 Y HN 0.480 nan 8.280 nan 0.000 0.469 255 M N 5.408 124.429 119.600 -0.966 0.000 2.518 255 M HA 0.267 4.754 4.480 0.010 0.000 0.300 255 M C -1.099 174.744 176.300 -0.762 0.000 1.175 255 M CA -0.628 54.051 55.300 -1.036 0.000 0.890 255 M CB 2.423 34.383 32.600 -1.068 0.000 1.710 255 M HN 0.761 nan 8.290 nan 0.000 0.453 256 D N -0.044 120.223 120.400 -0.223 0.000 2.712 256 D HA 0.246 4.892 4.640 0.010 0.000 0.300 256 D C -0.809 175.584 176.300 0.155 0.000 1.521 256 D CA -0.019 53.938 54.000 -0.072 0.000 0.790 256 D CB 0.682 41.474 40.800 -0.015 0.000 1.155 256 D HN 0.364 nan 8.370 nan 0.000 0.456 257 S N -0.239 115.623 115.700 0.270 0.000 2.565 257 S HA 0.345 4.821 4.470 0.010 0.000 0.269 257 S C 0.398 175.069 174.600 0.118 0.000 1.153 257 S CA -0.614 57.704 58.200 0.196 0.000 0.835 257 S CB 1.612 64.945 63.200 0.221 0.000 1.122 257 S HN 0.131 nan 8.310 nan 0.000 0.462 258 M N 2.507 122.109 119.600 0.004 0.000 2.175 258 M HA 0.112 4.598 4.480 0.010 0.000 0.264 258 M C 1.678 177.822 176.300 -0.260 0.000 1.063 258 M CA 2.301 57.484 55.300 -0.195 0.000 1.119 258 M CB -0.764 31.650 32.600 -0.309 0.000 1.377 258 M HN 0.819 nan 8.290 nan 0.000 0.415 259 G N -0.589 108.199 108.800 -0.020 0.000 2.559 259 G HA2 -0.183 3.783 3.960 0.010 0.000 0.216 259 G HA3 -0.183 3.783 3.960 0.010 0.000 0.216 259 G C 0.932 175.847 174.900 0.025 0.000 1.126 259 G CA 0.286 45.475 45.100 0.148 0.000 0.778 259 G HN 0.455 nan 8.290 nan 0.000 0.543 260 F N 1.063 121.040 119.950 0.045 0.000 2.407 260 F HA 0.171 4.704 4.527 0.010 0.000 0.299 260 F C 2.478 178.276 175.800 -0.004 0.000 1.097 260 F CA 0.822 58.850 58.000 0.047 0.000 1.422 260 F CB 0.090 39.082 39.000 -0.013 0.000 1.067 260 F HN 0.173 nan 8.300 nan 0.000 0.539 261 G N -1.134 107.682 108.800 0.027 0.000 2.729 261 G HA2 -0.019 3.947 3.960 0.010 0.000 0.211 261 G HA3 -0.019 3.947 3.960 0.010 0.000 0.211 261 G C 1.449 176.218 174.900 -0.218 0.000 1.182 261 G CA -0.048 44.960 45.100 -0.153 0.000 0.851 261 G HN -0.034 nan 8.290 nan 0.000 0.607 262 M N 2.091 121.471 119.600 -0.367 0.000 2.686 262 M HA 0.090 4.577 4.480 0.010 0.000 0.246 262 M C 2.181 178.425 176.300 -0.094 0.000 1.096 262 M CA 0.427 55.503 55.300 -0.373 0.000 1.076 262 M CB -0.442 31.744 32.600 -0.691 0.000 1.504 262 M HN 0.274 nan 8.290 nan 0.000 0.524 263 G N -0.861 107.966 108.800 0.043 0.000 3.233 263 G HA2 0.125 4.091 3.960 0.010 0.000 0.227 263 G HA3 0.125 4.091 3.960 0.010 0.000 0.227 263 G C 0.196 175.247 174.900 0.252 0.000 1.175 263 G CA -0.245 45.000 45.100 0.241 0.000 0.781 263 G HN 0.367 nan 8.290 nan 0.000 0.542 264 C N -0.510 118.876 119.300 0.144 0.000 2.349 264 C HA 0.801 5.267 4.460 0.010 0.000 0.361 264 C C 0.496 175.550 174.990 0.107 0.000 1.189 264 C CA -0.340 58.772 59.018 0.156 0.000 2.155 264 C CB 1.648 29.474 27.740 0.143 0.000 2.336 264 C HN 0.258 nan 8.230 nan 0.000 0.540 265 S N -0.282 115.490 115.700 0.119 0.000 2.568 265 S HA 0.835 5.311 4.470 0.010 0.000 0.302 265 S C -0.471 174.188 174.600 0.099 0.000 1.082 265 S CA -0.447 57.807 58.200 0.091 0.000 1.009 265 S CB 1.196 64.441 63.200 0.076 0.000 1.069 265 S HN 1.011 nan 8.310 nan 0.000 0.500 266 C N 1.166 120.525 119.300 0.098 0.000 3.340 266 C HA 0.869 5.335 4.460 0.010 0.000 0.333 266 C C -1.269 173.793 174.990 0.119 0.000 1.464 266 C CA -1.108 57.992 59.018 0.137 0.000 1.337 266 C CB 0.059 27.916 27.740 0.196 0.000 1.740 266 C HN 0.756 nan 8.230 nan 0.000 0.450 267 L N 1.321 122.652 121.223 0.181 0.000 2.296 267 L HA 0.666 5.012 4.340 0.010 0.000 0.286 267 L C -0.370 176.678 176.870 0.296 0.000 1.023 267 L CA 0.264 55.216 54.840 0.186 0.000 0.812 267 L CB 1.169 43.326 42.059 0.162 0.000 1.223 267 L HN 0.890 nan 8.230 nan 0.000 0.421 268 Q N 3.734 123.681 119.800 0.246 0.000 2.375 268 Q HA 0.758 5.104 4.340 0.010 0.000 0.271 268 Q C -1.568 174.604 176.000 0.286 0.000 1.074 268 Q CA -0.967 54.999 55.803 0.271 0.000 0.808 268 Q CB 2.993 31.849 28.738 0.197 0.000 1.327 268 Q HN 0.545 nan 8.270 nan 0.000 0.441 269 V N 1.274 121.408 119.914 0.366 0.000 2.588 269 V HA 0.508 4.634 4.120 0.010 0.000 0.304 269 V C -0.541 175.655 176.094 0.171 0.000 1.042 269 V CA -0.703 61.770 62.300 0.289 0.000 0.877 269 V CB 2.033 34.132 31.823 0.460 0.000 0.996 269 V HN 0.781 nan 8.190 nan 0.000 0.425 270 T N 5.091 119.602 114.554 -0.071 0.000 2.823 270 T HA 0.777 5.133 4.350 0.010 0.000 0.279 270 T C -0.867 173.662 174.700 -0.285 0.000 0.998 270 T CA -0.127 61.954 62.100 -0.032 0.000 0.994 270 T CB 0.878 69.768 68.868 0.037 0.000 0.960 270 T HN 0.341 nan 8.240 nan 0.000 0.448 271 F N 1.363 121.471 119.950 0.265 0.000 2.563 271 F HA 0.532 5.065 4.527 0.010 0.000 0.316 271 F C 0.269 176.198 175.800 0.215 0.000 1.076 271 F CA -1.162 56.999 58.000 0.268 0.000 0.921 271 F CB 2.083 41.172 39.000 0.149 0.000 1.209 271 F HN 0.368 nan 8.300 nan 0.000 0.462 272 Q N 2.137 122.180 119.800 0.405 0.000 2.307 272 Q HA 0.778 5.124 4.340 0.010 0.000 0.262 272 Q C -1.214 174.940 176.000 0.257 0.000 0.961 272 Q CA -0.763 55.215 55.803 0.290 0.000 0.882 272 Q CB 1.794 30.700 28.738 0.281 0.000 1.264 272 Q HN 0.861 nan 8.270 nan 0.000 0.446 273 A N 4.659 127.617 122.820 0.230 0.000 2.264 273 A HA 0.488 4.815 4.320 0.010 0.000 0.304 273 A C -2.039 175.638 177.584 0.155 0.000 1.100 273 A CA -1.591 50.556 52.037 0.183 0.000 0.839 273 A CB 0.297 19.417 19.000 0.200 0.000 1.121 273 A HN 0.806 nan 8.150 nan 0.000 0.496 274 P HA -0.052 nan 4.420 nan 0.000 0.222 274 P C -0.310 177.056 177.300 0.110 0.000 1.147 274 P CA 1.754 64.904 63.100 0.083 0.000 0.790 274 P CB 0.026 31.748 31.700 0.038 0.000 0.780 275 N N -3.963 114.814 118.700 0.129 0.000 3.373 275 N HA 0.062 4.808 4.740 0.010 0.000 0.275 275 N C 0.230 175.771 175.510 0.052 0.000 1.489 275 N CA -0.804 52.325 53.050 0.132 0.000 0.872 275 N CB -0.362 38.156 38.487 0.053 0.000 1.555 275 N HN -0.268 nan 8.380 nan 0.000 0.500 276 I N -0.253 120.169 120.570 -0.246 0.000 2.286 276 I HA -0.206 3.970 4.170 0.010 0.000 0.248 276 I C 0.849 176.880 176.117 -0.143 0.000 1.115 276 I CA 1.444 62.437 61.300 -0.512 0.000 1.392 276 I CB -0.207 37.077 38.000 -1.192 0.000 1.065 276 I HN 0.460 nan 8.210 nan 0.000 0.418 277 N N 0.969 119.610 118.700 -0.098 0.000 2.188 277 N HA -0.148 4.598 4.740 0.010 0.000 0.184 277 N C 1.693 177.237 175.510 0.057 0.000 1.018 277 N CA 0.949 53.979 53.050 -0.034 0.000 0.858 277 N CB -0.218 38.241 38.487 -0.046 0.000 0.989 277 N HN 0.297 nan 8.380 nan 0.000 0.426 278 K N 1.225 121.669 120.400 0.073 0.000 2.155 278 K HA 0.135 4.462 4.320 0.010 0.000 0.203 278 K C 1.891 178.616 176.600 0.208 0.000 1.052 278 K CA 0.457 56.828 56.287 0.140 0.000 0.948 278 K CB -0.386 32.168 32.500 0.090 0.000 0.728 278 K HN 0.113 nan 8.250 nan 0.000 0.448 279 A N 1.470 124.414 122.820 0.206 0.000 1.898 279 A HA -0.161 4.165 4.320 0.010 0.000 0.216 279 A C 2.206 179.977 177.584 0.312 0.000 1.181 279 A CA 1.260 53.477 52.037 0.299 0.000 0.620 279 A CB -0.328 18.912 19.000 0.399 0.000 0.819 279 A HN 0.252 nan 8.150 nan 0.000 0.442 280 R N -2.032 118.591 120.500 0.205 0.000 2.081 280 R HA -0.148 4.198 4.340 0.010 0.000 0.235 280 R C 2.190 178.582 176.300 0.153 0.000 1.131 280 R CA 1.692 57.820 56.100 0.048 0.000 0.960 280 R CB -0.600 29.637 30.300 -0.106 0.000 0.856 280 R HN 0.698 nan 8.270 nan 0.000 0.436 281 Y N 1.542 121.885 120.300 0.073 0.000 2.145 281 Y HA -0.231 4.325 4.550 0.010 0.000 0.286 281 Y C 2.080 178.016 175.900 0.060 0.000 1.145 281 Y CA 1.407 59.557 58.100 0.083 0.000 1.148 281 Y CB -0.418 38.081 38.460 0.066 0.000 0.981 281 Y HN -0.010 nan 8.280 nan 0.000 0.507 282 L N -0.221 120.992 121.223 -0.017 0.000 2.012 282 L HA -0.240 4.106 4.340 0.010 0.000 0.210 282 L C 2.314 179.133 176.870 -0.085 0.000 1.073 282 L CA 2.333 57.094 54.840 -0.131 0.000 0.748 282 L CB -1.433 40.632 42.059 0.010 0.000 0.891 282 L HN 0.465 nan 8.230 nan 0.000 0.431 283 Y N 0.320 120.598 120.300 -0.036 0.000 2.145 283 Y HA -0.278 4.278 4.550 0.010 0.000 0.286 283 Y C 2.270 178.166 175.900 -0.007 0.000 1.145 283 Y CA 2.113 60.229 58.100 0.027 0.000 1.148 283 Y CB -0.424 38.104 38.460 0.115 0.000 0.981 283 Y HN 0.324 nan 8.280 nan 0.000 0.507 284 D N 0.288 120.809 120.400 0.202 0.000 2.116 284 D HA -0.218 4.428 4.640 0.010 0.000 0.193 284 D C 2.243 178.441 176.300 -0.170 0.000 0.998 284 D CA 1.762 55.847 54.000 0.142 0.000 0.836 284 D CB -0.709 40.143 40.800 0.088 0.000 0.951 284 D HN 0.486 nan 8.370 nan 0.000 0.449 285 A N -0.082 122.502 122.820 -0.393 0.000 2.125 285 A HA -0.058 4.268 4.320 0.010 0.000 0.219 285 A C 2.148 179.570 177.584 -0.270 0.000 1.156 285 A CA 0.715 52.493 52.037 -0.432 0.000 0.671 285 A CB -0.472 18.169 19.000 -0.598 0.000 0.794 285 A HN 0.248 nan 8.150 nan 0.000 0.459 286 L N -0.909 120.166 121.223 -0.248 0.000 2.567 286 L HA 0.015 4.362 4.340 0.010 0.000 0.225 286 L C 2.022 178.908 176.870 0.027 0.000 1.119 286 L CA -0.117 54.601 54.840 -0.203 0.000 0.871 286 L CB 0.111 42.019 42.059 -0.252 0.000 1.036 286 L HN 0.182 nan 8.230 nan 0.000 0.459 287 V N 0.339 120.234 119.914 -0.032 0.000 2.287 287 V HA -0.309 3.817 4.120 0.010 0.000 0.248 287 V C 2.175 178.281 176.094 0.020 0.000 1.053 287 V CA 2.249 64.518 62.300 -0.053 0.000 1.027 287 V CB -0.466 31.337 31.823 -0.035 0.000 0.646 287 V HN 0.520 nan 8.190 nan 0.000 0.447 288 N N -0.624 118.116 118.700 0.066 0.000 2.416 288 N HA 0.001 4.747 4.740 0.010 0.000 0.177 288 N C 1.470 177.044 175.510 0.106 0.000 1.036 288 N CA 0.711 53.791 53.050 0.050 0.000 0.901 288 N CB -0.270 38.181 38.487 -0.060 0.000 0.976 288 N HN 0.440 nan 8.380 nan 0.000 0.444 289 F N 0.750 120.706 119.950 0.011 0.000 2.236 289 F HA -0.162 4.371 4.527 0.010 0.000 0.302 289 F C 2.253 178.053 175.800 0.001 0.000 1.073 289 F CA 1.020 59.019 58.000 -0.002 0.000 1.336 289 F CB -0.325 38.564 39.000 -0.185 0.000 1.040 289 F HN 0.099 nan 8.300 nan 0.000 0.507 290 A N 0.858 123.757 122.820 0.132 0.000 1.841 290 A HA -0.123 4.203 4.320 0.010 0.000 0.214 290 A C -0.066 177.373 177.584 -0.242 0.000 1.195 290 A CA 1.463 53.401 52.037 -0.165 0.000 0.611 290 A CB -2.092 16.708 19.000 -0.333 0.000 0.835 290 A HN 0.188 nan 8.150 nan 0.000 0.443 291 P HA -0.165 nan 4.420 nan 0.000 0.217 291 P C 1.192 178.337 177.300 -0.259 0.000 1.148 291 P CA 1.128 64.114 63.100 -0.190 0.000 0.828 291 P CB -0.157 31.514 31.700 -0.049 0.000 0.783 292 I N -0.801 119.589 120.570 -0.299 0.000 2.233 292 I HA -0.148 4.028 4.170 0.010 0.000 0.243 292 I C 2.545 178.516 176.117 -0.244 0.000 1.093 292 I CA 1.527 62.540 61.300 -0.478 0.000 1.380 292 I CB -1.165 36.482 38.000 -0.588 0.000 1.067 292 I HN -0.147 nan 8.210 nan 0.000 0.413 293 M N -0.791 118.727 119.600 -0.136 0.000 2.319 293 M HA -0.089 4.397 4.480 0.010 0.000 0.265 293 M C 2.282 178.633 176.300 0.084 0.000 1.068 293 M CA 1.163 56.484 55.300 0.036 0.000 1.118 293 M CB -1.291 31.232 32.600 -0.130 0.000 1.395 293 M HN 0.229 nan 8.290 nan 0.000 0.435 294 L N 1.107 122.274 121.223 -0.094 0.000 2.012 294 L HA -0.113 4.233 4.340 0.010 0.000 0.210 294 L C 2.493 179.359 176.870 -0.007 0.000 1.073 294 L CA 2.322 57.124 54.840 -0.062 0.000 0.748 294 L CB -1.019 40.926 42.059 -0.190 0.000 0.891 294 L HN 0.241 nan 8.230 nan 0.000 0.431 295 A N -1.159 121.630 122.820 -0.053 0.000 1.930 295 A HA -0.230 4.096 4.320 0.010 0.000 0.217 295 A C 2.272 179.878 177.584 0.036 0.000 1.175 295 A CA 1.674 53.702 52.037 -0.015 0.000 0.627 295 A CB -1.141 17.810 19.000 -0.081 0.000 0.815 295 A HN 0.617 nan 8.150 nan 0.000 0.443 296 F N 1.749 121.637 119.950 -0.102 0.000 2.259 296 F HA -0.078 4.455 4.527 0.010 0.000 0.298 296 F C 2.131 177.899 175.800 -0.053 0.000 1.088 296 F CA 1.817 59.756 58.000 -0.102 0.000 1.358 296 F CB -0.105 38.831 39.000 -0.107 0.000 1.040 296 F HN 0.236 nan 8.300 nan 0.000 0.505 297 S N 0.620 116.333 115.700 0.022 0.000 2.634 297 S HA 0.452 4.929 4.470 0.010 0.000 0.221 297 S C 0.882 175.486 174.600 0.007 0.000 0.952 297 S CA -0.156 58.036 58.200 -0.013 0.000 0.930 297 S CB -1.107 62.330 63.200 0.396 0.000 0.780 297 S HN 0.479 nan 8.310 nan 0.000 0.498 298 A N 0.941 123.742 122.820 -0.031 0.000 2.584 298 A HA 0.515 4.841 4.320 0.010 0.000 0.239 298 A C 1.005 178.559 177.584 -0.050 0.000 1.043 298 A CA 0.456 52.488 52.037 -0.008 0.000 0.756 298 A CB -0.270 18.729 19.000 -0.001 0.000 0.963 298 A HN 1.353 nan 8.150 nan 0.000 0.511 299 A N 1.736 124.528 122.820 -0.046 0.000 2.622 299 A HA 0.600 4.926 4.320 0.010 0.000 0.283 299 A C 0.496 177.999 177.584 -0.136 0.000 0.998 299 A CA 0.655 52.597 52.037 -0.157 0.000 0.985 299 A CB -0.127 18.793 19.000 -0.134 0.000 1.236 299 A HN 2.227 nan 8.150 nan 0.000 0.559 300 A N 1.100 123.888 122.820 -0.053 0.000 3.216 300 A HA 0.677 5.003 4.320 0.010 0.000 0.321 300 A C -2.355 175.181 177.584 -0.079 0.000 1.042 300 A CA -0.943 51.046 52.037 -0.080 0.000 0.838 300 A CB 0.612 19.638 19.000 0.043 0.000 1.136 300 A HN 0.059 nan 8.150 nan 0.000 0.483 301 P HA 0.326 nan 4.420 nan 0.000 0.261 301 P C 0.212 177.489 177.300 -0.039 0.000 1.268 301 P CA 0.726 63.823 63.100 -0.006 0.000 0.833 301 P CB 0.592 32.295 31.700 0.005 0.000 1.231 302 A N -0.459 122.202 122.820 -0.264 0.000 2.549 302 A HA 0.767 5.094 4.320 0.010 0.000 0.297 302 A C -1.587 175.607 177.584 -0.650 0.000 1.061 302 A CA -0.403 51.498 52.037 -0.226 0.000 0.690 302 A CB 1.173 20.084 19.000 -0.150 0.000 1.287 302 A HN -0.077 nan 8.150 nan 0.000 0.402 303 F N 0.368 120.375 119.950 0.094 0.000 2.619 303 F HA 0.562 5.095 4.527 0.010 0.000 0.308 303 F C 0.718 176.566 175.800 0.079 0.000 1.097 303 F CA -0.609 57.430 58.000 0.064 0.000 0.953 303 F CB 2.258 41.261 39.000 0.004 0.000 1.287 303 F HN 0.756 nan 8.300 nan 0.000 0.446 304 K N 1.698 122.215 120.400 0.195 0.000 3.100 304 K HA -0.225 4.101 4.320 0.010 0.000 0.261 304 K C 0.804 177.405 176.600 0.002 0.000 0.920 304 K CA 1.031 57.368 56.287 0.082 0.000 0.683 304 K CB -1.303 31.131 32.500 -0.111 0.000 1.349 304 K HN 1.434 nan 8.250 nan 0.000 0.473 305 G N -1.980 106.779 108.800 -0.069 0.000 2.141 305 G HA2 -0.271 3.695 3.960 0.010 0.000 0.242 305 G HA3 -0.271 3.695 3.960 0.010 0.000 0.242 305 G C -0.463 174.245 174.900 -0.319 0.000 0.982 305 G CA 0.326 45.276 45.100 -0.250 0.000 0.662 305 G HN 0.351 nan 8.290 nan 0.000 0.527 306 W N -0.117 121.184 121.300 0.002 0.000 2.785 306 W HA 0.700 5.366 4.660 0.010 0.000 0.333 306 W C 0.612 177.160 176.519 0.048 0.000 1.062 306 W CA -1.260 56.113 57.345 0.046 0.000 1.233 306 W CB 1.047 30.542 29.460 0.058 0.000 1.413 306 W HN 0.021 nan 8.180 nan 0.000 0.489 307 L N 3.580 124.990 121.223 0.313 0.000 2.540 307 L HA 0.229 4.575 4.340 0.010 0.000 0.276 307 L C 0.720 177.758 176.870 0.280 0.000 1.212 307 L CA 0.150 55.109 54.840 0.200 0.000 0.893 307 L CB -0.017 42.114 42.059 0.120 0.000 1.138 307 L HN 0.604 nan 8.230 nan 0.000 0.491 308 A N 2.542 125.496 122.820 0.223 0.000 2.288 308 A HA 0.330 4.656 4.320 0.010 0.000 0.328 308 A C -0.083 177.627 177.584 0.211 0.000 1.123 308 A CA -0.556 51.626 52.037 0.241 0.000 0.861 308 A CB 0.951 20.165 19.000 0.355 0.000 1.272 308 A HN 0.700 nan 8.150 nan 0.000 0.490 309 D N -0.021 120.474 120.400 0.158 0.000 2.706 309 D HA 0.254 4.900 4.640 0.010 0.000 0.236 309 D C -0.055 176.347 176.300 0.171 0.000 1.231 309 D CA 0.322 54.417 54.000 0.158 0.000 0.828 309 D CB -0.281 40.559 40.800 0.068 0.000 1.015 309 D HN 0.556 nan 8.370 nan 0.000 0.484 310 Q N -1.795 118.133 119.800 0.214 0.000 2.575 310 Q HA 0.429 4.776 4.340 0.010 0.000 0.290 310 Q C -1.122 175.021 176.000 0.238 0.000 0.963 310 Q CA -0.841 55.115 55.803 0.254 0.000 0.783 310 Q CB 0.911 29.835 28.738 0.310 0.000 1.467 310 Q HN -0.290 nan 8.270 nan 0.000 0.402 311 D N 0.316 120.837 120.400 0.202 0.000 2.479 311 D HA 0.223 4.869 4.640 0.010 0.000 0.218 311 D C -0.194 176.182 176.300 0.127 0.000 1.177 311 D CA 0.365 54.449 54.000 0.140 0.000 0.830 311 D CB 1.481 42.336 40.800 0.091 0.000 1.014 311 D HN 0.438 nan 8.370 nan 0.000 0.503 312 V N -1.666 118.350 119.914 0.170 0.000 3.040 312 V HA 0.495 4.622 4.120 0.010 0.000 0.312 312 V C 1.101 177.375 176.094 0.300 0.000 1.115 312 V CA -1.123 61.261 62.300 0.139 0.000 0.998 312 V CB 2.603 34.398 31.823 -0.047 0.000 1.042 312 V HN -0.053 nan 8.190 nan 0.000 0.433 313 R N 1.308 121.991 120.500 0.306 0.000 2.236 313 R HA -0.010 4.336 4.340 0.010 0.000 0.208 313 R C 1.686 178.114 176.300 0.213 0.000 1.036 313 R CA 0.930 57.236 56.100 0.343 0.000 1.001 313 R CB -0.169 30.284 30.300 0.255 0.000 0.896 313 R HN 0.914 nan 8.270 nan 0.000 0.464 314 W N 4.520 125.884 121.300 0.107 0.000 2.311 314 W HA -0.288 4.378 4.660 0.011 0.000 0.326 314 W C 1.360 178.009 176.519 0.218 0.000 1.239 314 W CA 2.567 60.020 57.345 0.180 0.000 1.258 314 W CB -0.573 28.969 29.460 0.138 0.000 1.165 314 W HN 0.338 nan 8.180 nan 0.000 0.466 315 N N 0.789 119.850 118.700 0.602 0.000 2.272 315 N HA -0.184 4.562 4.740 0.010 0.000 0.185 315 N C 1.491 176.930 175.510 -0.117 0.000 1.014 315 N CA 2.307 55.454 53.050 0.162 0.000 0.870 315 N CB -1.274 37.202 38.487 -0.018 0.000 0.975 315 N HN 0.162 nan 8.380 nan 0.000 0.433 316 V N 1.380 121.190 119.914 -0.173 0.000 2.453 316 V HA -0.073 4.053 4.120 0.010 0.000 0.247 316 V C 2.442 178.314 176.094 -0.370 0.000 1.048 316 V CA 1.075 63.189 62.300 -0.310 0.000 1.049 316 V CB -0.398 31.171 31.823 -0.423 0.000 0.672 316 V HN 0.270 nan 8.190 nan 0.000 0.457 317 I N -0.262 120.007 120.570 -0.502 0.000 2.439 317 I HA -0.168 4.008 4.170 0.010 0.000 0.251 317 I C 2.670 178.127 176.117 -1.099 0.000 1.139 317 I CA 1.393 62.167 61.300 -0.876 0.000 1.438 317 I CB -0.628 36.650 38.000 -1.203 0.000 1.085 317 I HN 0.315 nan 8.210 nan 0.000 0.427 318 S N 1.448 116.654 115.700 -0.824 0.000 2.353 318 S HA -0.161 4.315 4.470 0.010 0.000 0.222 318 S C 2.131 176.567 174.600 -0.273 0.000 1.035 318 S CA 1.951 59.907 58.200 -0.407 0.000 1.025 318 S CB -0.658 62.466 63.200 -0.127 0.000 0.902 318 S HN 0.557 nan 8.310 nan 0.000 0.440 319 G N 0.353 109.004 108.800 -0.249 0.000 2.448 319 G HA2 0.023 3.989 3.960 0.010 0.000 0.219 319 G HA3 0.023 3.989 3.960 0.010 0.000 0.219 319 G C 1.541 176.308 174.900 -0.221 0.000 1.127 319 G CA 0.848 45.830 45.100 -0.196 0.000 0.766 319 G HN 0.680 nan 8.290 nan 0.000 0.552 320 A N 0.200 122.837 122.820 -0.306 0.000 2.125 320 A HA 0.200 4.526 4.320 0.010 0.000 0.219 320 A C 1.887 179.294 177.584 -0.294 0.000 1.156 320 A CA 1.782 53.649 52.037 -0.284 0.000 0.671 320 A CB -0.231 18.566 19.000 -0.338 0.000 0.794 320 A HN 1.019 nan 8.150 nan 0.000 0.459 321 V N -3.044 116.686 119.914 -0.306 0.000 2.925 321 V HA 0.281 4.408 4.120 0.010 0.000 0.361 321 V C -0.492 175.562 176.094 -0.068 0.000 1.361 321 V CA -0.257 61.916 62.300 -0.213 0.000 1.184 321 V CB 0.145 31.756 31.823 -0.354 0.000 1.245 321 V HN 0.224 nan 8.190 nan 0.000 0.575 322 D N 3.044 123.393 120.400 -0.086 0.000 2.435 322 D HA 0.108 4.754 4.640 0.010 0.000 0.230 322 D C 1.003 177.274 176.300 -0.049 0.000 1.215 322 D CA 0.203 54.179 54.000 -0.040 0.000 0.947 322 D CB 0.986 41.752 40.800 -0.057 0.000 1.048 322 D HN 0.663 nan 8.370 nan 0.000 0.512 323 D N 2.661 123.040 120.400 -0.035 0.000 2.336 323 D HA -0.089 4.557 4.640 0.010 0.000 0.229 323 D C 0.102 176.354 176.300 -0.080 0.000 1.061 323 D CA -0.245 53.702 54.000 -0.088 0.000 0.875 323 D CB -0.206 40.526 40.800 -0.114 0.000 0.904 323 D HN 0.270 nan 8.370 nan 0.000 0.525 324 R N 1.282 121.757 120.500 -0.041 0.000 2.458 324 R HA 0.123 4.470 4.340 0.010 0.000 0.303 324 R C 0.694 176.975 176.300 -0.032 0.000 1.013 324 R CA 0.180 56.266 56.100 -0.023 0.000 1.026 324 R CB 0.255 30.551 30.300 -0.006 0.000 0.948 324 R HN 0.227 nan 8.270 nan 0.000 0.417 325 T N 0.940 115.484 114.554 -0.016 0.000 2.856 325 T HA 0.079 4.435 4.350 0.010 0.000 0.306 325 T C -1.682 172.997 174.700 -0.035 0.000 1.062 325 T CA -1.587 60.505 62.100 -0.014 0.000 1.083 325 T CB 1.004 69.896 68.868 0.040 0.000 0.984 325 T HN 0.274 nan 8.240 nan 0.000 0.542 326 P HA -0.101 nan 4.420 nan 0.000 0.216 326 P C 1.644 178.882 177.300 -0.103 0.000 1.150 326 P CA 1.150 64.207 63.100 -0.071 0.000 0.843 326 P CB 0.072 31.728 31.700 -0.074 0.000 0.787 327 K N 0.054 120.347 120.400 -0.179 0.000 2.009 327 K HA -0.205 4.121 4.320 0.010 0.000 0.210 327 K C 1.985 178.546 176.600 -0.064 0.000 1.049 327 K CA 1.642 57.798 56.287 -0.217 0.000 0.929 327 K CB -0.577 31.593 32.500 -0.549 0.000 0.714 327 K HN 0.288 nan 8.250 nan 0.000 0.440 328 E N 0.184 120.380 120.200 -0.008 0.000 2.219 328 E HA -0.181 4.175 4.350 0.010 0.000 0.198 328 E C 1.565 178.173 176.600 0.014 0.000 0.998 328 E CA 1.016 57.434 56.400 0.029 0.000 0.818 328 E CB 0.002 29.729 29.700 0.045 0.000 0.741 328 E HN 0.189 nan 8.360 nan 0.000 0.477 329 R N -0.633 119.861 120.500 -0.010 0.000 2.388 329 R HA 0.117 4.463 4.340 0.010 0.000 0.247 329 R C 0.656 176.949 176.300 -0.013 0.000 0.931 329 R CA 0.377 56.471 56.100 -0.009 0.000 1.082 329 R CB 0.732 31.020 30.300 -0.021 0.000 1.135 329 R HN 0.165 nan 8.270 nan 0.000 0.525 330 G N 1.450 110.240 108.800 -0.018 0.000 2.249 330 G HA2 -0.267 3.700 3.960 0.010 0.000 0.273 330 G HA3 -0.267 3.700 3.960 0.010 0.000 0.273 330 G C 0.026 174.908 174.900 -0.030 0.000 1.036 330 G CA 0.657 45.746 45.100 -0.018 0.000 0.824 330 G HN 0.320 nan 8.290 nan 0.000 0.504 331 V N -4.187 115.699 119.914 -0.046 0.000 3.078 331 V HA 0.972 5.098 4.120 0.010 0.000 0.311 331 V C 0.307 176.366 176.094 -0.060 0.000 1.138 331 V CA -0.678 61.594 62.300 -0.047 0.000 1.007 331 V CB 1.732 33.531 31.823 -0.041 0.000 1.045 331 V HN 1.801 nan 8.190 nan 0.000 0.432 332 A N 3.464 126.254 122.820 -0.049 0.000 2.388 332 A HA 0.753 5.079 4.320 0.010 0.000 0.257 332 A C -2.041 175.518 177.584 -0.041 0.000 1.095 332 A CA -1.227 50.781 52.037 -0.048 0.000 0.791 332 A CB -0.484 18.496 19.000 -0.034 0.000 1.029 332 A HN 0.885 nan 8.150 nan 0.000 0.489 333 P HA 0.082 nan 4.420 nan 0.000 0.268 333 P C 0.629 177.927 177.300 -0.004 0.000 1.208 333 P CA -0.111 62.980 63.100 -0.015 0.000 0.777 333 P CB 0.465 32.167 31.700 0.004 0.000 0.875 334 L N 0.979 122.203 121.223 0.002 0.000 2.093 334 L HA -0.044 4.302 4.340 0.010 0.000 0.208 334 L C 1.196 178.085 176.870 0.032 0.000 1.085 334 L CA 1.376 56.218 54.840 0.004 0.000 0.755 334 L CB -0.536 41.520 42.059 -0.004 0.000 0.904 334 L HN 0.292 nan 8.230 nan 0.000 0.435 335 L N 0.055 121.319 121.223 0.068 0.000 2.457 335 L HA 0.255 4.601 4.340 0.010 0.000 0.252 335 L C -1.747 175.204 176.870 0.135 0.000 1.132 335 L CA -1.337 53.580 54.840 0.129 0.000 0.938 335 L CB 1.256 43.451 42.059 0.226 0.000 1.246 335 L HN -0.190 nan 8.230 nan 0.000 0.476 336 P HA -0.158 nan 4.420 nan 0.000 0.221 336 P C 0.950 178.258 177.300 0.012 0.000 1.145 336 P CA 1.235 64.356 63.100 0.035 0.000 0.795 336 P CB 0.179 31.886 31.700 0.011 0.000 0.775 337 K N -2.472 117.903 120.400 -0.041 0.000 2.418 337 K HA -0.028 4.298 4.320 0.010 0.000 0.195 337 K C 1.357 177.782 176.600 -0.292 0.000 1.035 337 K CA 0.954 57.132 56.287 -0.181 0.000 1.003 337 K CB -0.188 32.143 32.500 -0.283 0.000 0.793 337 K HN 0.279 nan 8.250 nan 0.000 0.494 338 Y N 0.542 120.873 120.300 0.052 0.000 2.351 338 Y HA 0.073 4.628 4.550 0.009 0.000 0.291 338 Y C 1.203 177.152 175.900 0.082 0.000 1.153 338 Y CA -0.041 58.101 58.100 0.070 0.000 1.193 338 Y CB -0.072 38.429 38.460 0.068 0.000 1.187 338 Y HN -0.075 nan 8.280 nan 0.000 0.524 339 N N 2.424 121.261 118.700 0.229 0.000 2.671 339 N HA -0.028 4.718 4.740 0.010 0.000 0.274 339 N C -0.565 175.013 175.510 0.114 0.000 1.188 339 N CA 0.093 53.234 53.050 0.152 0.000 1.065 339 N CB -0.164 38.383 38.487 0.100 0.000 1.415 339 N HN 0.174 nan 8.380 nan 0.000 0.511 340 K N 2.595 123.080 120.400 0.142 0.000 2.366 340 K HA -0.077 4.250 4.320 0.010 0.000 0.279 340 K C 0.133 176.829 176.600 0.159 0.000 1.098 340 K CA 0.401 56.768 56.287 0.133 0.000 1.087 340 K CB -0.394 32.195 32.500 0.148 0.000 0.901 340 K HN 0.546 nan 8.250 nan 0.000 0.463 341 N N 3.055 121.805 118.700 0.084 0.000 2.815 341 N HA -0.261 4.485 4.740 0.010 0.000 0.247 341 N C 0.521 175.898 175.510 -0.221 0.000 1.030 341 N CA 0.514 53.569 53.050 0.008 0.000 0.881 341 N CB -0.945 37.639 38.487 0.163 0.000 1.134 341 N HN 0.939 nan 8.380 nan 0.000 0.582 342 G N -1.514 107.198 108.800 -0.146 0.000 2.157 342 G HA2 -0.336 3.631 3.960 0.010 0.000 0.248 342 G HA3 -0.336 3.631 3.960 0.010 0.000 0.248 342 G C 0.367 175.101 174.900 -0.277 0.000 0.979 342 G CA 0.294 45.253 45.100 -0.234 0.000 0.650 342 G HN 0.442 nan 8.290 nan 0.000 0.529 343 F N 1.625 121.616 119.950 0.068 0.000 2.732 343 F HA 0.372 4.906 4.527 0.011 0.000 0.303 343 F C 2.298 178.159 175.800 0.102 0.000 1.110 343 F CA 0.616 58.666 58.000 0.083 0.000 1.355 343 F CB 0.217 39.273 39.000 0.093 0.000 1.081 343 F HN 0.518 nan 8.300 nan 0.000 0.565 344 G N 1.260 110.186 108.800 0.210 0.000 2.684 344 G HA2 -0.399 3.568 3.960 0.010 0.000 0.342 344 G HA3 -0.399 3.568 3.960 0.010 0.000 0.342 344 G C 1.444 176.506 174.900 0.269 0.000 1.316 344 G CA 0.371 45.575 45.100 0.173 0.000 0.994 344 G HN 0.502 nan 8.290 nan 0.000 0.541 345 G N -0.340 108.606 108.800 0.243 0.000 3.181 345 G HA2 0.452 4.418 3.960 0.010 0.000 0.219 345 G HA3 0.452 4.418 3.960 0.010 0.000 0.219 345 G C 0.608 175.915 174.900 0.678 0.000 1.182 345 G CA 0.140 45.536 45.100 0.494 0.000 0.791 345 G HN 0.670 nan 8.290 nan 0.000 0.537 346 I N 1.893 122.741 120.570 0.463 0.000 2.618 346 I HA 0.235 4.411 4.170 0.010 0.000 0.284 346 I C 1.238 177.517 176.117 0.269 0.000 1.146 346 I CA -0.496 61.052 61.300 0.414 0.000 1.425 346 I CB 1.056 39.237 38.000 0.303 0.000 1.383 346 I HN 0.119 nan 8.210 nan 0.000 0.562 347 A N 5.781 128.711 122.820 0.183 0.000 2.561 347 A HA -0.043 4.283 4.320 0.010 0.000 0.234 347 A C 1.454 179.038 177.584 -0.000 0.000 1.055 347 A CA -0.102 51.977 52.037 0.070 0.000 0.756 347 A CB 0.192 19.191 19.000 -0.002 0.000 0.986 347 A HN 0.851 nan 8.150 nan 0.000 0.505 348 K N 1.387 121.777 120.400 -0.016 0.000 2.063 348 K HA -0.195 4.131 4.320 0.010 0.000 0.208 348 K C 0.987 177.534 176.600 -0.088 0.000 1.048 348 K CA 2.507 58.755 56.287 -0.065 0.000 0.928 348 K CB -0.259 32.218 32.500 -0.039 0.000 0.713 348 K HN 0.858 nan 8.250 nan 0.000 0.442 349 D N -0.438 119.925 120.400 -0.061 0.000 2.352 349 D HA -0.066 4.580 4.640 0.010 0.000 0.232 349 D C 0.856 177.122 176.300 -0.057 0.000 1.055 349 D CA 0.751 54.716 54.000 -0.058 0.000 0.891 349 D CB 0.045 40.817 40.800 -0.047 0.000 0.897 349 D HN 0.169 nan 8.370 nan 0.000 0.529 350 V N -4.475 115.397 119.914 -0.069 0.000 3.329 350 V HA 0.189 4.315 4.120 0.010 0.000 0.317 350 V C 1.528 177.564 176.094 -0.097 0.000 1.495 350 V CA -0.406 61.863 62.300 -0.052 0.000 1.105 350 V CB -0.293 31.527 31.823 -0.005 0.000 0.985 350 V HN -0.027 nan 8.190 nan 0.000 0.475 351 Q N 2.111 121.775 119.800 -0.227 0.000 2.079 351 Q HA -0.173 4.173 4.340 0.010 0.000 0.200 351 Q C 1.911 177.759 176.000 -0.254 0.000 0.974 351 Q CA 1.926 57.448 55.803 -0.470 0.000 0.840 351 Q CB -0.292 27.801 28.738 -1.075 0.000 0.898 351 Q HN 0.879 nan 8.270 nan 0.000 0.430 352 D N 2.312 122.621 120.400 -0.152 0.000 2.203 352 D HA -0.249 4.397 4.640 0.010 0.000 0.199 352 D C 1.414 177.720 176.300 0.010 0.000 0.997 352 D CA 1.858 55.835 54.000 -0.039 0.000 0.863 352 D CB -0.278 40.505 40.800 -0.028 0.000 0.928 352 D HN 0.443 nan 8.370 nan 0.000 0.458 353 K N 0.344 120.748 120.400 0.006 0.000 2.458 353 K HA 0.218 4.544 4.320 0.010 0.000 0.194 353 K C 0.232 176.874 176.600 0.071 0.000 1.024 353 K CA -0.383 55.928 56.287 0.040 0.000 1.108 353 K CB 0.413 32.934 32.500 0.035 0.000 0.846 353 K HN -0.060 nan 8.250 nan 0.000 0.518 354 V N 2.355 122.327 119.914 0.096 0.000 2.715 354 V HA 0.111 4.237 4.120 0.010 0.000 0.299 354 V C 0.084 176.266 176.094 0.147 0.000 1.054 354 V CA -0.185 62.207 62.300 0.154 0.000 1.077 354 V CB 0.769 32.760 31.823 0.279 0.000 0.972 354 V HN 0.274 nan 8.190 nan 0.000 0.484 355 L N 4.282 125.581 121.223 0.126 0.000 2.334 355 L HA 0.492 4.839 4.340 0.010 0.000 0.276 355 L C 0.320 177.249 176.870 0.098 0.000 1.014 355 L CA -0.595 54.309 54.840 0.106 0.000 0.815 355 L CB 1.567 43.683 42.059 0.095 0.000 1.268 355 L HN 0.572 nan 8.230 nan 0.000 0.428 356 E N 3.877 124.129 120.200 0.087 0.000 2.351 356 E HA 0.238 4.594 4.350 0.010 0.000 0.266 356 E C -0.854 175.796 176.600 0.084 0.000 1.031 356 E CA 0.255 56.699 56.400 0.073 0.000 0.911 356 E CB 0.947 30.686 29.700 0.065 0.000 0.986 356 E HN 0.346 nan 8.360 nan 0.000 0.446 357 I N 5.512 126.129 120.570 0.078 0.000 2.418 357 I HA 0.165 4.341 4.170 0.010 0.000 0.287 357 I C -1.478 174.690 176.117 0.084 0.000 1.008 357 I CA -1.951 59.405 61.300 0.093 0.000 1.104 357 I CB 2.157 40.203 38.000 0.076 0.000 1.264 357 I HN 0.347 nan 8.210 nan 0.000 0.438 358 P HA 0.059 nan 4.420 nan 0.000 0.241 358 P C -0.178 177.135 177.300 0.022 0.000 1.191 358 P CA 0.603 63.750 63.100 0.078 0.000 0.771 358 P CB 0.481 32.261 31.700 0.132 0.000 0.929 359 K N -0.766 119.648 120.400 0.024 0.000 2.542 359 K HA 0.332 4.658 4.320 0.010 0.000 0.259 359 K C -0.543 176.076 176.600 0.031 0.000 0.932 359 K CA -0.590 55.684 56.287 -0.022 0.000 0.820 359 K CB 2.210 34.644 32.500 -0.110 0.000 1.345 359 K HN -0.280 nan 8.250 nan 0.000 0.432 360 S N 1.216 116.936 115.700 0.033 0.000 2.563 360 S HA -0.026 4.450 4.470 0.010 0.000 0.284 360 S C 1.294 175.973 174.600 0.132 0.000 1.331 360 S CA -0.036 58.207 58.200 0.072 0.000 1.047 360 S CB 0.496 63.737 63.200 0.069 0.000 0.859 360 S HN 0.702 nan 8.310 nan 0.000 0.514 361 R N 3.086 123.677 120.500 0.151 0.000 2.303 361 R HA -0.116 4.230 4.340 0.010 0.000 0.225 361 R C 0.160 176.659 176.300 0.332 0.000 1.114 361 R CA 1.083 57.293 56.100 0.184 0.000 1.007 361 R CB -0.423 29.961 30.300 0.139 0.000 0.861 361 R HN 0.708 nan 8.270 nan 0.000 0.471 362 Y N 2.029 122.457 120.300 0.214 0.000 2.478 362 Y HA 0.282 4.838 4.550 0.010 0.000 0.329 362 Y C -0.777 175.170 175.900 0.078 0.000 0.967 362 Y CA -0.302 57.904 58.100 0.177 0.000 1.255 362 Y CB 0.912 39.341 38.460 -0.051 0.000 1.103 362 Y HN 0.282 nan 8.280 nan 0.000 0.497 363 S N 1.734 117.551 115.700 0.194 0.000 2.636 363 S HA 0.451 4.928 4.470 0.010 0.000 0.266 363 S C -0.690 174.095 174.600 0.310 0.000 1.147 363 S CA -0.896 57.501 58.200 0.329 0.000 0.815 363 S CB 0.368 63.637 63.200 0.115 0.000 1.119 363 S HN 0.762 nan 8.310 nan 0.000 0.470 364 S N 0.253 116.045 115.700 0.153 0.000 2.560 364 S HA 0.309 4.785 4.470 0.010 0.000 0.276 364 S C 0.500 175.115 174.600 0.026 0.000 1.350 364 S CA -0.631 57.547 58.200 -0.037 0.000 1.024 364 S CB -0.207 62.882 63.200 -0.185 0.000 0.864 364 S HN 1.121 nan 8.310 nan 0.000 0.536 365 V N 2.730 122.664 119.914 0.032 0.000 2.644 365 V HA -0.062 4.064 4.120 0.010 0.000 0.305 365 V C 0.855 177.058 176.094 0.181 0.000 1.053 365 V CA 0.713 63.062 62.300 0.081 0.000 1.186 365 V CB -0.068 31.721 31.823 -0.056 0.000 0.895 365 V HN 0.958 nan 8.190 nan 0.000 0.490 366 D N 3.798 124.287 120.400 0.148 0.000 2.183 366 D HA 0.155 4.801 4.640 0.010 0.000 0.205 366 D C 0.037 176.363 176.300 0.042 0.000 0.962 366 D CA 0.894 55.008 54.000 0.191 0.000 0.849 366 D CB 0.159 40.865 40.800 -0.157 0.000 0.978 366 D HN 0.405 nan 8.370 nan 0.000 0.488 367 L N 0.246 121.472 121.223 0.005 0.000 2.431 367 L HA 0.368 4.715 4.340 0.010 0.000 0.266 367 L C -0.908 175.991 176.870 0.049 0.000 0.978 367 L CA -1.046 53.799 54.840 0.008 0.000 0.822 367 L CB 1.992 44.093 42.059 0.071 0.000 1.310 367 L HN -0.174 nan 8.230 nan 0.000 0.409 368 F N 2.528 122.612 119.950 0.224 0.000 2.518 368 F HA 0.106 4.639 4.527 0.010 0.000 0.359 368 F C 1.422 177.242 175.800 0.033 0.000 1.118 368 F CA -0.148 57.998 58.000 0.242 0.000 1.287 368 F CB 0.403 39.680 39.000 0.462 0.000 1.132 368 F HN 0.379 nan 8.300 nan 0.000 0.587 369 L N 2.303 123.578 121.223 0.086 0.000 2.217 369 L HA 0.104 4.450 4.340 0.010 0.000 0.211 369 L C 1.593 178.159 176.870 -0.507 0.000 1.107 369 L CA 0.683 55.341 54.840 -0.302 0.000 0.783 369 L CB -1.169 40.565 42.059 -0.541 0.000 0.919 369 L HN 0.983 nan 8.230 nan 0.000 0.442 370 G N -0.265 108.136 108.800 -0.665 0.000 2.697 370 G HA2 -0.054 3.912 3.960 0.010 0.000 0.240 370 G HA3 -0.054 3.912 3.960 0.010 0.000 0.240 370 G C 0.679 175.253 174.900 -0.543 0.000 1.346 370 G CA -0.153 44.097 45.100 -1.417 0.000 0.887 370 G HN 0.803 nan 8.290 nan 0.000 0.569 371 G N -2.686 105.894 108.800 -0.368 0.000 2.176 371 G HA2 0.251 4.217 3.960 0.010 0.000 0.232 371 G HA3 0.251 4.217 3.960 0.010 0.000 0.232 371 G C 0.716 175.600 174.900 -0.027 0.000 0.986 371 G CA 1.505 46.525 45.100 -0.134 0.000 0.643 371 G HN 2.705 nan 8.290 nan 0.000 0.522 372 S N -0.769 114.963 115.700 0.054 0.000 2.715 372 S HA 0.717 5.193 4.470 0.010 0.000 0.307 372 S C 1.217 175.843 174.600 0.044 0.000 1.119 372 S CA 0.159 58.414 58.200 0.092 0.000 0.937 372 S CB 1.810 65.187 63.200 0.296 0.000 1.150 372 S HN 0.715 nan 8.310 nan 0.000 0.521 373 K N -0.404 119.922 120.400 -0.123 0.000 2.211 373 K HA -0.003 4.323 4.320 0.010 0.000 0.203 373 K C 0.579 177.010 176.600 -0.282 0.000 1.050 373 K CA 1.315 57.429 56.287 -0.287 0.000 0.945 373 K CB -0.588 31.633 32.500 -0.467 0.000 0.732 373 K HN 0.519 nan 8.250 nan 0.000 0.451 374 F N 0.684 120.710 119.950 0.127 0.000 2.797 374 F HA 0.236 4.769 4.527 0.010 0.000 0.302 374 F C 0.700 176.388 175.800 -0.186 0.000 1.130 374 F CA -1.026 57.021 58.000 0.077 0.000 1.387 374 F CB -0.286 38.875 39.000 0.268 0.000 1.107 374 F HN -0.076 nan 8.300 nan 0.000 0.577 375 F N 2.030 121.769 119.950 -0.352 0.000 2.459 375 F HA 0.318 4.851 4.527 0.010 0.000 0.346 375 F C 0.086 175.629 175.800 -0.428 0.000 1.128 375 F CA -0.490 57.075 58.000 -0.724 0.000 1.268 375 F CB 0.383 39.106 39.000 -0.462 0.000 1.161 375 F HN -0.106 nan 8.300 nan 0.000 0.583 376 N N 4.694 122.404 118.700 -1.650 0.000 2.425 376 N HA 0.148 4.894 4.740 0.010 0.000 0.289 376 N C 0.346 174.762 175.510 -1.823 0.000 1.074 376 N CA -0.544 51.600 53.050 -1.509 0.000 0.905 376 N CB 1.665 39.391 38.487 -1.267 0.000 1.586 376 N HN 0.903 nan 8.380 nan 0.000 0.490 377 R N 0.946 120.740 120.500 -1.177 0.000 2.211 377 R HA -0.123 4.223 4.340 0.010 0.000 0.240 377 R C 1.424 177.489 176.300 -0.393 0.000 1.144 377 R CA 2.462 58.220 56.100 -0.571 0.000 0.992 377 R CB -0.104 30.128 30.300 -0.114 0.000 0.869 377 R HN 0.717 nan 8.270 nan 0.000 0.462 378 T N -2.476 111.761 114.554 -0.529 0.000 3.072 378 T HA -0.075 4.281 4.350 0.010 0.000 0.266 378 T C 1.201 175.812 174.700 -0.149 0.000 1.127 378 T CA 0.538 62.471 62.100 -0.279 0.000 1.107 378 T CB -0.242 68.492 68.868 -0.224 0.000 0.910 378 T HN 0.201 nan 8.240 nan 0.000 0.513 379 Y N 1.675 121.826 120.300 -0.248 0.000 2.439 379 Y HA 0.224 4.780 4.550 0.010 0.000 0.292 379 Y C 1.054 177.045 175.900 0.152 0.000 1.130 379 Y CA -0.740 57.240 58.100 -0.200 0.000 1.254 379 Y CB -0.750 37.553 38.460 -0.261 0.000 1.000 379 Y HN 0.239 nan 8.280 nan 0.000 0.554 380 N N 2.145 121.016 118.700 0.285 0.000 2.807 380 N HA 0.021 4.767 4.740 0.010 0.000 0.259 380 N C -0.311 175.238 175.510 0.065 0.000 1.149 380 N CA 0.145 53.305 53.050 0.184 0.000 1.042 380 N CB 0.071 38.687 38.487 0.216 0.000 1.367 380 N HN 0.399 nan 8.380 nan 0.000 0.516 381 D N -1.117 119.293 120.400 0.018 0.000 2.593 381 D HA 0.016 4.662 4.640 0.010 0.000 0.241 381 D C 0.299 176.536 176.300 -0.106 0.000 1.257 381 D CA -0.345 53.658 54.000 0.005 0.000 0.828 381 D CB -0.107 40.750 40.800 0.096 0.000 1.049 381 D HN 0.267 nan 8.370 nan 0.000 0.490 382 T N -2.580 111.849 114.554 -0.209 0.000 2.910 382 T HA 0.349 4.705 4.350 0.010 0.000 0.287 382 T C -0.093 174.552 174.700 -0.092 0.000 1.050 382 T CA -0.990 60.928 62.100 -0.303 0.000 1.011 382 T CB 1.508 69.789 68.868 -0.979 0.000 1.195 382 T HN -0.101 nan 8.240 nan 0.000 0.540 383 N N 0.922 119.650 118.700 0.046 0.000 2.402 383 N HA 0.248 4.994 4.740 0.010 0.000 0.259 383 N C -1.104 174.544 175.510 0.230 0.000 1.167 383 N CA -0.335 52.806 53.050 0.153 0.000 0.949 383 N CB -0.382 38.217 38.487 0.186 0.000 1.212 383 N HN 0.529 nan 8.380 nan 0.000 0.493 384 V N 5.903 125.914 119.914 0.162 0.000 2.289 384 V HA 0.350 4.476 4.120 0.010 0.000 0.272 384 V C -2.038 174.195 176.094 0.232 0.000 1.026 384 V CA -1.588 60.818 62.300 0.176 0.000 0.807 384 V CB 0.922 32.765 31.823 0.033 0.000 1.044 384 V HN 0.563 nan 8.190 nan 0.000 0.443 385 P HA 0.286 nan 4.420 nan 0.000 0.266 385 P C -0.262 177.183 177.300 0.243 0.000 1.195 385 P CA 0.214 63.444 63.100 0.215 0.000 0.768 385 P CB 0.613 32.420 31.700 0.178 0.000 0.838 386 I N -1.149 119.519 120.570 0.163 0.000 2.892 386 I HA 0.569 4.745 4.170 0.010 0.000 0.306 386 I C -0.511 175.668 176.117 0.104 0.000 1.078 386 I CA -1.240 60.144 61.300 0.140 0.000 1.032 386 I CB 2.351 40.426 38.000 0.126 0.000 1.229 386 I HN 0.033 nan 8.210 nan 0.000 0.435 387 N N 2.949 121.709 118.700 0.100 0.000 2.439 387 N HA 0.114 4.861 4.740 0.010 0.000 0.243 387 N C 0.412 175.968 175.510 0.076 0.000 1.088 387 N CA 0.303 53.408 53.050 0.093 0.000 0.940 387 N CB 0.975 39.536 38.487 0.123 0.000 1.180 387 N HN 0.745 nan 8.380 nan 0.000 0.505 388 E N 2.647 122.890 120.200 0.071 0.000 2.110 388 E HA -0.165 4.192 4.350 0.010 0.000 0.193 388 E C 1.379 178.008 176.600 0.047 0.000 0.988 388 E CA 1.089 57.528 56.400 0.064 0.000 0.804 388 E CB 0.210 29.949 29.700 0.065 0.000 0.745 388 E HN 0.562 nan 8.360 nan 0.000 0.458 389 K N 0.232 120.657 120.400 0.041 0.000 2.074 389 K HA -0.187 4.139 4.320 0.010 0.000 0.209 389 K C 1.936 178.537 176.600 0.002 0.000 1.048 389 K CA 1.370 57.671 56.287 0.024 0.000 0.926 389 K CB -0.013 32.505 32.500 0.029 0.000 0.713 389 K HN 0.037 nan 8.250 nan 0.000 0.444 390 V N 1.319 121.232 119.914 -0.001 0.000 2.323 390 V HA -0.231 3.895 4.120 0.010 0.000 0.244 390 V C 2.272 178.340 176.094 -0.043 0.000 1.041 390 V CA 1.278 63.542 62.300 -0.060 0.000 1.025 390 V CB -0.388 31.376 31.823 -0.099 0.000 0.656 390 V HN 0.319 nan 8.190 nan 0.000 0.451 391 L N 1.405 122.631 121.223 0.006 0.000 1.978 391 L HA -0.185 4.161 4.340 0.010 0.000 0.218 391 L C 2.391 179.273 176.870 0.019 0.000 1.075 391 L CA 2.697 57.551 54.840 0.024 0.000 0.767 391 L CB -1.420 40.674 42.059 0.058 0.000 0.890 391 L HN 0.317 nan 8.230 nan 0.000 0.434 392 G N -1.281 107.532 108.800 0.021 0.000 2.476 392 G HA2 -0.404 3.562 3.960 0.010 0.000 0.218 392 G HA3 -0.404 3.562 3.960 0.010 0.000 0.218 392 G C 1.749 176.640 174.900 -0.014 0.000 1.164 392 G CA 1.125 46.233 45.100 0.014 0.000 0.768 392 G HN 0.428 nan 8.290 nan 0.000 0.560 393 R N 0.259 120.737 120.500 -0.036 0.000 2.119 393 R HA 0.231 4.577 4.340 0.010 0.000 0.222 393 R C 2.443 178.685 176.300 -0.096 0.000 1.088 393 R CA 0.819 56.881 56.100 -0.064 0.000 0.984 393 R CB -0.620 29.637 30.300 -0.073 0.000 0.884 393 R HN 0.400 nan 8.270 nan 0.000 0.447 394 L N -0.110 121.051 121.223 -0.104 0.000 2.156 394 L HA -0.026 4.320 4.340 0.010 0.000 0.208 394 L C 2.100 178.905 176.870 -0.108 0.000 1.095 394 L CA 0.755 55.510 54.840 -0.141 0.000 0.770 394 L CB -0.287 41.694 42.059 -0.131 0.000 0.914 394 L HN 0.198 nan 8.230 nan 0.000 0.439 395 L N -0.969 120.225 121.223 -0.049 0.000 2.109 395 L HA -0.045 4.301 4.340 0.010 0.000 0.207 395 L C 0.518 177.366 176.870 -0.038 0.000 1.086 395 L CA 0.933 55.761 54.840 -0.020 0.000 0.760 395 L CB 0.078 42.156 42.059 0.032 0.000 0.910 395 L HN 0.179 nan 8.230 nan 0.000 0.437 396 E N 0.912 121.085 120.200 -0.045 0.000 2.325 396 E HA 0.319 4.676 4.350 0.010 0.000 0.248 396 E C -1.440 175.127 176.600 -0.056 0.000 0.912 396 E CA -0.136 56.239 56.400 -0.042 0.000 0.782 396 E CB 1.438 31.123 29.700 -0.025 0.000 1.264 396 E HN 0.380 nan 8.360 nan 0.000 0.417 397 N N -0.082 118.578 118.700 -0.067 0.000 3.348 397 N HA 0.135 4.881 4.740 0.010 0.000 0.233 397 N C -0.561 174.902 175.510 -0.079 0.000 1.440 397 N CA -0.628 52.374 53.050 -0.080 0.000 0.887 397 N CB 0.775 39.194 38.487 -0.112 0.000 1.410 397 N HN 0.011 nan 8.380 nan 0.000 0.502 398 D N -0.816 119.535 120.400 -0.082 0.000 2.369 398 D HA 0.124 4.770 4.640 0.010 0.000 0.211 398 D C 0.276 176.528 176.300 -0.081 0.000 1.077 398 D CA 0.159 54.120 54.000 -0.066 0.000 0.842 398 D CB 0.536 41.307 40.800 -0.048 0.000 0.947 398 D HN 0.574 nan 8.370 nan 0.000 0.509 399 K N 0.607 120.932 120.400 -0.126 0.000 2.240 399 K HA 0.355 4.682 4.320 0.010 0.000 0.202 399 K C 0.651 177.193 176.600 -0.098 0.000 1.053 399 K CA 0.590 56.788 56.287 -0.148 0.000 0.973 399 K CB 1.005 33.318 32.500 -0.311 0.000 0.924 399 K HN 0.064 nan 8.250 nan 0.000 0.477 400 A N 2.435 125.185 122.820 -0.117 0.000 2.771 400 A HA 0.278 4.604 4.320 0.010 0.000 0.301 400 A C -2.906 174.580 177.584 -0.164 0.000 1.194 400 A CA -1.130 50.847 52.037 -0.099 0.000 0.837 400 A CB 0.348 19.320 19.000 -0.047 0.000 1.438 400 A HN -0.112 nan 8.150 nan 0.000 0.436 401 P HA 0.408 nan 4.420 nan 0.000 0.276 401 P C -0.359 176.858 177.300 -0.139 0.000 1.235 401 P CA 0.184 63.212 63.100 -0.120 0.000 0.772 401 P CB 0.949 32.605 31.700 -0.073 0.000 0.871 402 L N 2.911 124.035 121.223 -0.165 0.000 2.352 402 L HA 0.366 4.712 4.340 0.010 0.000 0.269 402 L C 1.153 177.980 176.870 -0.072 0.000 1.034 402 L CA -1.017 53.717 54.840 -0.177 0.000 0.806 402 L CB 1.056 42.959 42.059 -0.260 0.000 1.244 402 L HN 0.422 nan 8.230 nan 0.000 0.447 403 D N -0.137 120.234 120.400 -0.049 0.000 2.360 403 D HA -0.109 4.537 4.640 0.010 0.000 0.242 403 D C 0.534 176.867 176.300 0.056 0.000 1.184 403 D CA -0.264 53.742 54.000 0.011 0.000 0.930 403 D CB 1.201 42.000 40.800 -0.002 0.000 1.161 403 D HN 0.592 nan 8.370 nan 0.000 0.447 404 Y N 0.474 120.762 120.300 -0.020 0.000 2.263 404 Y HA -0.165 4.391 4.550 0.010 0.000 0.292 404 Y C 1.730 177.640 175.900 0.016 0.000 1.130 404 Y CA 1.675 59.777 58.100 0.003 0.000 1.179 404 Y CB -0.020 38.449 38.460 0.014 0.000 0.998 404 Y HN 0.291 nan 8.280 nan 0.000 0.532 405 D N 0.401 120.791 120.400 -0.016 0.000 2.117 405 D HA -0.187 4.459 4.640 0.010 0.000 0.197 405 D C 2.079 178.268 176.300 -0.184 0.000 0.987 405 D CA 1.497 55.414 54.000 -0.139 0.000 0.829 405 D CB -0.311 40.416 40.800 -0.122 0.000 0.961 405 D HN 0.398 nan 8.370 nan 0.000 0.460 406 L N 1.229 122.359 121.223 -0.156 0.000 2.056 406 L HA -0.019 4.327 4.340 0.010 0.000 0.207 406 L C 2.253 179.120 176.870 -0.004 0.000 1.078 406 L CA 1.434 56.185 54.840 -0.149 0.000 0.749 406 L CB -0.688 41.305 42.059 -0.110 0.000 0.901 406 L HN -0.074 nan 8.230 nan 0.000 0.433 407 A N -0.729 122.088 122.820 -0.004 0.000 1.978 407 A HA -0.262 4.064 4.320 0.010 0.000 0.220 407 A C 2.461 180.051 177.584 0.011 0.000 1.170 407 A CA 1.980 54.043 52.037 0.043 0.000 0.636 407 A CB -0.600 18.393 19.000 -0.012 0.000 0.810 407 A HN 0.482 nan 8.150 nan 0.000 0.448 408 K N -1.016 119.301 120.400 -0.139 0.000 2.062 408 K HA -0.215 4.111 4.320 0.010 0.000 0.205 408 K C 1.990 178.599 176.600 0.015 0.000 1.051 408 K CA 1.661 57.861 56.287 -0.144 0.000 0.941 408 K CB -0.365 31.918 32.500 -0.362 0.000 0.719 408 K HN 0.754 nan 8.250 nan 0.000 0.440 409 H N -0.495 118.502 119.070 -0.121 0.000 2.319 409 H HA -0.173 4.389 4.556 0.010 0.000 0.297 409 H C 1.719 177.025 175.328 -0.036 0.000 1.097 409 H CA 2.523 58.488 56.048 -0.138 0.000 1.285 409 H CB -0.222 29.315 29.762 -0.376 0.000 1.368 409 H HN 0.142 nan 8.280 nan 0.000 0.495 410 F N 0.552 120.610 119.950 0.180 0.000 2.186 410 F HA -0.004 4.530 4.527 0.011 0.000 0.299 410 F C 2.822 178.701 175.800 0.132 0.000 1.090 410 F CA 1.040 59.145 58.000 0.175 0.000 1.307 410 F CB -0.947 38.177 39.000 0.207 0.000 1.019 410 F HN 0.383 nan 8.300 nan 0.000 0.489 411 A N -1.010 121.945 122.820 0.225 0.000 2.019 411 A HA -0.242 4.084 4.320 0.010 0.000 0.219 411 A C 1.937 179.628 177.584 0.177 0.000 1.164 411 A CA 1.983 54.115 52.037 0.159 0.000 0.644 411 A CB -1.137 17.917 19.000 0.090 0.000 0.805 411 A HN 0.566 nan 8.150 nan 0.000 0.449 412 H N -0.335 118.779 119.070 0.074 0.000 2.384 412 H HA 0.158 4.721 4.556 0.011 0.000 0.300 412 H C 1.586 176.952 175.328 0.064 0.000 1.057 412 H CA 1.291 57.374 56.048 0.059 0.000 1.370 412 H CB -0.234 29.544 29.762 0.027 0.000 1.417 412 H HN 0.319 nan 8.280 nan 0.000 0.527 413 L N -0.434 120.796 121.223 0.011 0.000 2.265 413 L HA -0.166 4.180 4.340 0.010 0.000 0.215 413 L C 1.030 177.858 176.870 -0.069 0.000 1.117 413 L CA 0.894 55.703 54.840 -0.051 0.000 0.782 413 L CB -0.310 41.777 42.059 0.045 0.000 0.914 413 L HN 0.352 nan 8.230 nan 0.000 0.441 414 Y N 0.067 120.330 120.300 -0.061 0.000 2.583 414 Y HA 0.162 4.718 4.550 0.010 0.000 0.294 414 Y C 1.754 177.628 175.900 -0.043 0.000 1.170 414 Y CA -0.336 57.752 58.100 -0.019 0.000 1.265 414 Y CB -0.187 38.304 38.460 0.051 0.000 1.119 414 Y HN 0.182 nan 8.280 nan 0.000 0.522 415 I N -2.213 118.337 120.570 -0.033 0.000 3.684 415 I HA 0.202 4.378 4.170 0.010 0.000 0.304 415 I C 0.373 176.468 176.117 -0.036 0.000 1.278 415 I CA 0.063 61.346 61.300 -0.029 0.000 1.272 415 I CB -0.019 37.934 38.000 -0.080 0.000 1.029 415 I HN -0.179 nan 8.210 nan 0.000 0.458 416 R N 1.862 122.314 120.500 -0.080 0.000 2.720 416 R HA 0.460 4.806 4.340 0.010 0.000 0.272 416 R C -0.771 175.509 176.300 -0.033 0.000 0.991 416 R CA -0.718 55.344 56.100 -0.062 0.000 1.010 416 R CB 0.968 31.199 30.300 -0.114 0.000 1.141 416 R HN 0.092 nan 8.270 nan 0.000 0.494 417 D N 1.673 122.097 120.400 0.041 0.000 2.294 417 D HA 0.330 4.976 4.640 0.010 0.000 0.250 417 D C -2.174 174.176 176.300 0.084 0.000 1.058 417 D CA -1.607 52.461 54.000 0.114 0.000 0.950 417 D CB 0.623 41.616 40.800 0.321 0.000 1.158 417 D HN 0.021 nan 8.370 nan 0.000 0.453 418 P HA -0.012 nan 4.420 nan 0.000 0.266 418 P C 0.537 177.951 177.300 0.191 0.000 1.195 418 P CA -0.036 63.107 63.100 0.073 0.000 0.768 418 P CB 0.609 32.352 31.700 0.072 0.000 0.838 419 V N -0.507 119.481 119.914 0.123 0.000 3.253 419 V HA 0.425 4.551 4.120 0.010 0.000 0.320 419 V C 0.141 176.337 176.094 0.171 0.000 1.442 419 V CA -0.130 62.276 62.300 0.177 0.000 1.097 419 V CB -0.070 31.819 31.823 0.109 0.000 1.008 419 V HN 0.563 nan 8.190 nan 0.000 0.463 420 S N 0.393 116.170 115.700 0.129 0.000 2.482 420 S HA 0.566 5.042 4.470 0.010 0.000 0.295 420 S C -0.826 173.789 174.600 0.026 0.000 1.038 420 S CA 0.227 58.500 58.200 0.121 0.000 0.968 420 S CB 1.197 64.461 63.200 0.106 0.000 1.182 420 S HN 0.502 nan 8.310 nan 0.000 0.441 421 T N 5.198 119.802 114.554 0.084 0.000 3.032 421 T HA 0.577 4.933 4.350 0.010 0.000 0.312 421 T C -1.168 173.638 174.700 0.177 0.000 1.078 421 T CA -0.520 61.570 62.100 -0.016 0.000 1.028 421 T CB 0.529 69.422 68.868 0.041 0.000 1.091 421 T HN 0.401 nan 8.240 nan 0.000 0.457 422 F N 1.410 121.362 119.950 0.002 0.000 2.379 422 F HA 0.479 5.011 4.527 0.008 0.000 0.332 422 F C 1.843 177.625 175.800 -0.029 0.000 1.096 422 F CA -2.000 55.994 58.000 -0.009 0.000 1.105 422 F CB 0.722 39.713 39.000 -0.015 0.000 1.189 422 F HN 0.748 nan 8.300 nan 0.000 0.515 423 E N 1.150 121.454 120.200 0.173 0.000 2.077 423 E HA -0.214 4.142 4.350 0.010 0.000 0.193 423 E C 1.412 178.035 176.600 0.038 0.000 0.989 423 E CA 1.862 58.295 56.400 0.056 0.000 0.800 423 E CB 0.154 29.884 29.700 0.051 0.000 0.746 423 E HN 0.701 nan 8.360 nan 0.000 0.452 424 E N 0.654 120.900 120.200 0.077 0.000 2.065 424 E HA -0.201 4.155 4.350 0.010 0.000 0.201 424 E C 1.775 178.393 176.600 0.029 0.000 1.016 424 E CA 1.452 57.885 56.400 0.055 0.000 0.818 424 E CB -0.285 29.462 29.700 0.078 0.000 0.749 424 E HN 0.346 nan 8.360 nan 0.000 0.453 425 L N 0.734 121.976 121.223 0.030 0.000 2.675 425 L HA 0.045 4.391 4.340 0.010 0.000 0.239 425 L C 1.546 178.389 176.870 -0.045 0.000 1.151 425 L CA -0.126 54.684 54.840 -0.049 0.000 0.905 425 L CB -0.201 41.785 42.059 -0.121 0.000 1.057 425 L HN 0.165 nan 8.230 nan 0.000 0.435 426 L N -0.703 120.523 121.223 0.004 0.000 2.141 426 L HA -0.095 4.251 4.340 0.010 0.000 0.209 426 L C 0.595 177.627 176.870 0.270 0.000 1.094 426 L CA 0.948 55.843 54.840 0.092 0.000 0.763 426 L CB -0.210 41.748 42.059 -0.169 0.000 0.908 426 L HN 0.392 nan 8.230 nan 0.000 0.437 427 N N 0.760 119.539 118.700 0.131 0.000 2.446 427 N HA 0.323 5.069 4.740 0.010 0.000 0.265 427 N C -0.915 174.645 175.510 0.083 0.000 0.975 427 N CA -0.109 53.041 53.050 0.166 0.000 0.928 427 N CB 1.747 40.297 38.487 0.104 0.000 1.160 427 N HN 0.204 nan 8.380 nan 0.000 0.495 428 Q N -0.046 119.809 119.800 0.092 0.000 2.359 428 Q HA 0.302 4.648 4.340 0.010 0.000 0.275 428 Q C -0.974 175.041 176.000 0.026 0.000 1.082 428 Q CA -0.944 54.861 55.803 0.003 0.000 0.849 428 Q CB 1.902 30.581 28.738 -0.098 0.000 1.377 428 Q HN 0.318 nan 8.270 nan 0.000 0.452 429 D N 0.783 121.173 120.400 -0.016 0.000 2.374 429 D HA 0.045 4.691 4.640 0.010 0.000 0.240 429 D C 0.070 176.329 176.300 -0.068 0.000 1.229 429 D CA 0.028 54.003 54.000 -0.041 0.000 0.895 429 D CB 0.449 41.213 40.800 -0.060 0.000 1.046 429 D HN 0.363 nan 8.370 nan 0.000 0.498 430 N N 3.261 121.931 118.700 -0.050 0.000 2.573 430 N HA -0.112 4.634 4.740 0.010 0.000 0.187 430 N C 0.913 176.260 175.510 -0.271 0.000 1.107 430 N CA 0.599 53.628 53.050 -0.035 0.000 0.918 430 N CB 0.109 38.681 38.487 0.141 0.000 0.966 430 N HN 0.581 nan 8.380 nan 0.000 0.448 431 K N -0.491 119.607 120.400 -0.503 0.000 2.305 431 K HA 0.068 4.394 4.320 0.010 0.000 0.199 431 K C 1.513 177.937 176.600 -0.294 0.000 1.047 431 K CA 1.176 57.041 56.287 -0.704 0.000 0.976 431 K CB 0.232 32.340 32.500 -0.652 0.000 0.765 431 K HN 0.257 nan 8.250 nan 0.000 0.474 432 T N -3.049 111.396 114.554 -0.182 0.000 2.964 432 T HA 0.070 4.426 4.350 0.010 0.000 0.249 432 T C 0.824 175.479 174.700 -0.075 0.000 1.000 432 T CA -0.417 61.618 62.100 -0.108 0.000 0.992 432 T CB 0.441 69.256 68.868 -0.089 0.000 1.087 432 T HN -0.016 nan 8.240 nan 0.000 0.489 433 S N 1.905 117.564 115.700 -0.070 0.000 2.462 433 S HA 0.506 4.982 4.470 0.010 0.000 0.294 433 S C 0.745 175.338 174.600 -0.012 0.000 1.144 433 S CA -0.300 57.869 58.200 -0.051 0.000 1.088 433 S CB 1.108 64.267 63.200 -0.069 0.000 1.009 433 S HN 0.462 nan 8.310 nan 0.000 0.484 434 S N 4.056 119.759 115.700 0.005 0.000 2.602 434 S HA 0.135 4.611 4.470 0.010 0.000 0.240 434 S C 1.263 175.918 174.600 0.092 0.000 0.992 434 S CA -0.492 57.759 58.200 0.085 0.000 0.971 434 S CB -0.317 62.950 63.200 0.113 0.000 0.855 434 S HN 0.802 nan 8.310 nan 0.000 0.481 435 N N 2.466 121.149 118.700 -0.029 0.000 2.069 435 N HA -0.239 4.507 4.740 0.010 0.000 0.191 435 N C 1.371 176.833 175.510 -0.080 0.000 1.031 435 N CA 1.751 54.736 53.050 -0.110 0.000 0.852 435 N CB -0.460 37.895 38.487 -0.221 0.000 1.018 435 N HN 0.719 nan 8.380 nan 0.000 0.423 436 H N -1.254 117.811 119.070 -0.008 0.000 2.387 436 H HA -0.109 4.452 4.556 0.008 0.000 0.299 436 H C 1.763 177.130 175.328 0.064 0.000 1.090 436 H CA 1.497 57.543 56.048 -0.004 0.000 1.332 436 H CB -0.161 29.605 29.762 0.006 0.000 1.386 436 H HN 0.258 nan 8.280 nan 0.000 0.516 437 F N 2.131 122.167 119.950 0.143 0.000 2.102 437 F HA -0.195 4.338 4.527 0.010 0.000 0.298 437 F C 2.146 177.978 175.800 0.053 0.000 1.105 437 F CA 1.241 59.325 58.000 0.140 0.000 1.239 437 F CB -0.130 38.945 39.000 0.125 0.000 0.991 437 F HN -0.005 nan 8.300 nan 0.000 0.474 438 E N 0.688 120.769 120.200 -0.199 0.000 2.171 438 E HA -0.268 4.089 4.350 0.010 0.000 0.197 438 E C 2.044 178.463 176.600 -0.301 0.000 0.997 438 E CA 0.979 57.195 56.400 -0.308 0.000 0.810 438 E CB -0.930 28.686 29.700 -0.141 0.000 0.738 438 E HN 0.501 nan 8.360 nan 0.000 0.467 439 N N 0.850 119.422 118.700 -0.213 0.000 2.036 439 N HA -0.165 4.581 4.740 0.010 0.000 0.195 439 N C 1.668 177.000 175.510 -0.296 0.000 1.037 439 N CA 1.202 54.128 53.050 -0.206 0.000 0.855 439 N CB -0.013 38.411 38.487 -0.104 0.000 1.033 439 N HN 0.133 nan 8.380 nan 0.000 0.423 440 I N 0.734 121.080 120.570 -0.374 0.000 2.429 440 I HA -0.114 4.062 4.170 0.010 0.000 0.247 440 I C 2.479 178.288 176.117 -0.513 0.000 1.099 440 I CA 0.591 61.599 61.300 -0.487 0.000 1.422 440 I CB -1.422 36.127 38.000 -0.751 0.000 1.112 440 I HN 0.213 nan 8.210 nan 0.000 0.430 441 Q N 2.197 121.624 119.800 -0.621 0.000 2.029 441 Q HA -0.246 4.100 4.340 0.010 0.000 0.209 441 Q C 2.273 178.021 176.000 -0.420 0.000 0.999 441 Q CA 3.309 58.785 55.803 -0.545 0.000 0.857 441 Q CB -0.447 27.736 28.738 -0.926 0.000 0.926 441 Q HN 0.503 nan 8.270 nan 0.000 0.415 442 S N -1.569 113.877 115.700 -0.424 0.000 2.515 442 S HA -0.060 4.416 4.470 0.010 0.000 0.231 442 S C 1.318 175.482 174.600 -0.727 0.000 0.987 442 S CA 0.994 58.962 58.200 -0.386 0.000 0.936 442 S CB -0.486 62.572 63.200 -0.238 0.000 0.766 442 S HN 0.568 nan 8.310 nan 0.000 0.528 443 T N -1.194 112.850 114.554 -0.850 0.000 3.228 443 T HA 0.343 4.699 4.350 0.010 0.000 0.278 443 T C -0.097 173.875 174.700 -1.213 0.000 1.014 443 T CA -0.733 60.462 62.100 -1.507 0.000 0.904 443 T CB -0.445 67.921 68.868 -0.836 0.000 1.110 443 T HN 0.205 nan 8.240 nan 0.000 0.541 444 N N 2.027 120.247 118.700 -0.800 0.000 2.546 444 N HA 0.159 4.905 4.740 0.010 0.000 0.238 444 N C -1.079 174.215 175.510 -0.361 0.000 0.984 444 N CA -0.383 52.414 53.050 -0.421 0.000 0.935 444 N CB 0.764 39.125 38.487 -0.209 0.000 1.122 444 N HN 0.477 nan 8.380 nan 0.000 0.510 445 W N 3.236 124.486 121.300 -0.083 0.000 2.367 445 W HA 0.310 4.976 4.660 0.009 0.000 0.329 445 W C 0.521 176.806 176.519 -0.390 0.000 1.066 445 W CA -0.458 56.741 57.345 -0.244 0.000 1.435 445 W CB 0.588 29.835 29.460 -0.355 0.000 1.296 445 W HN 0.266 nan 8.180 nan 0.000 0.401 446 Q N 0.247 120.074 119.800 0.045 0.000 2.962 446 Q HA 0.268 4.614 4.340 0.010 0.000 0.282 446 Q C 1.293 177.433 176.000 0.235 0.000 1.058 446 Q CA -0.533 55.352 55.803 0.137 0.000 0.854 446 Q CB 1.216 30.045 28.738 0.152 0.000 1.441 446 Q HN 0.236 nan 8.270 nan 0.000 0.497 447 T N -1.757 112.863 114.554 0.111 0.000 2.995 447 T HA 0.135 4.491 4.350 0.010 0.000 0.269 447 T C 0.817 175.433 174.700 -0.140 0.000 1.091 447 T CA 0.808 62.819 62.100 -0.148 0.000 1.128 447 T CB -0.079 68.524 68.868 -0.441 0.000 0.891 447 T HN 0.240 nan 8.240 nan 0.000 0.492 448 L N -0.563 120.645 121.223 -0.025 0.000 2.303 448 L HA 0.695 5.042 4.340 0.010 0.000 0.256 448 L C -0.404 176.634 176.870 0.279 0.000 1.034 448 L CA -1.506 53.373 54.840 0.066 0.000 0.832 448 L CB 2.313 44.276 42.059 -0.160 0.000 1.403 448 L HN -0.124 nan 8.230 nan 0.000 0.419 449 R N 0.554 121.299 120.500 0.409 0.000 2.574 449 R HA 0.415 4.761 4.340 0.010 0.000 0.288 449 R C -1.855 174.766 176.300 0.536 0.000 1.004 449 R CA -0.554 55.816 56.100 0.450 0.000 0.895 449 R CB 1.707 32.169 30.300 0.269 0.000 1.191 449 R HN 0.474 nan 8.270 nan 0.000 0.444 450 F N 4.605 124.731 119.950 0.294 0.000 2.390 450 F HA 0.371 4.904 4.527 0.010 0.000 0.361 450 F C -0.711 175.228 175.800 0.232 0.000 1.124 450 F CA -0.387 57.653 58.000 0.066 0.000 1.149 450 F CB 0.751 39.460 39.000 -0.484 0.000 1.160 450 F HN 0.324 nan 8.300 nan 0.000 0.501 451 K N 8.489 128.784 120.400 -0.176 0.000 2.354 451 K HA 0.342 4.668 4.320 0.010 0.000 0.257 451 K C -2.571 173.832 176.600 -0.328 0.000 1.062 451 K CA -1.819 54.399 56.287 -0.116 0.000 0.971 451 K CB 0.808 33.295 32.500 -0.021 0.000 1.305 451 K HN 0.342 nan 8.250 nan 0.000 0.449 452 P HA 0.082 nan 4.420 nan 0.000 0.272 452 P C -2.317 174.590 177.300 -0.655 0.000 1.223 452 P CA -1.042 61.649 63.100 -0.683 0.000 0.784 452 P CB 0.175 31.660 31.700 -0.359 0.000 0.923 453 P HA 0.142 nan 4.420 nan 0.000 0.328 453 P C -0.365 176.710 177.300 -0.375 0.000 1.305 453 P CA -0.139 62.610 63.100 -0.585 0.000 0.745 453 P CB -0.019 31.273 31.700 -0.680 0.000 1.462 454 T N -3.139 111.265 114.554 -0.250 0.000 2.847 454 T HA 0.175 4.531 4.350 0.010 0.000 0.279 454 T C 1.177 175.789 174.700 -0.147 0.000 0.984 454 T CA -0.254 61.750 62.100 -0.160 0.000 0.988 454 T CB 0.154 68.960 68.868 -0.103 0.000 1.040 454 T HN 0.170 nan 8.240 nan 0.000 0.528 455 Q N -0.025 119.722 119.800 -0.089 0.000 2.439 455 Q HA -0.033 4.313 4.340 0.010 0.000 0.211 455 Q C 1.984 177.954 176.000 -0.050 0.000 0.978 455 Q CA 1.102 56.874 55.803 -0.050 0.000 0.897 455 Q CB -0.324 28.396 28.738 -0.029 0.000 0.956 455 Q HN 0.665 nan 8.270 nan 0.000 0.483 456 Q N -0.562 119.200 119.800 -0.063 0.000 2.432 456 Q HA 0.170 4.516 4.340 0.010 0.000 0.205 456 Q C 0.413 176.383 176.000 -0.049 0.000 0.945 456 Q CA 0.742 56.516 55.803 -0.049 0.000 0.924 456 Q CB 0.371 29.081 28.738 -0.048 0.000 1.016 456 Q HN 0.295 nan 8.270 nan 0.000 0.503 457 A N 1.355 124.129 122.820 -0.077 0.000 3.117 457 A HA 0.219 4.546 4.320 0.010 0.000 0.255 457 A C 0.244 177.803 177.584 -0.040 0.000 1.583 457 A CA -0.354 51.637 52.037 -0.077 0.000 1.234 457 A CB -1.123 17.790 19.000 -0.145 0.000 1.076 457 A HN 0.273 nan 8.150 nan 0.000 0.653 458 T N -2.630 111.917 114.554 -0.011 0.000 2.898 458 T HA 0.298 4.654 4.350 0.010 0.000 0.301 458 T C -1.630 173.088 174.700 0.029 0.000 1.049 458 T CA -1.263 60.849 62.100 0.019 0.000 1.095 458 T CB 0.711 69.592 68.868 0.022 0.000 0.976 458 T HN 0.138 nan 8.240 nan 0.000 0.539 459 P HA -0.114 nan 4.420 nan 0.000 0.221 459 P C 1.306 178.632 177.300 0.043 0.000 1.145 459 P CA 1.054 64.186 63.100 0.054 0.000 0.795 459 P CB -0.017 31.719 31.700 0.061 0.000 0.775 460 D N -0.816 119.604 120.400 0.034 0.000 2.194 460 D HA -0.102 4.544 4.640 0.010 0.000 0.204 460 D C 0.375 176.692 176.300 0.028 0.000 0.964 460 D CA 0.656 54.674 54.000 0.030 0.000 0.846 460 D CB -0.529 40.285 40.800 0.025 0.000 0.962 460 D HN 0.068 nan 8.370 nan 0.000 0.490 461 K N 1.666 122.080 120.400 0.023 0.000 1.985 461 K HA 0.029 4.356 4.320 0.010 0.000 0.234 461 K C 0.758 177.378 176.600 0.033 0.000 1.140 461 K CA 0.018 56.317 56.287 0.020 0.000 1.141 461 K CB 0.802 33.305 32.500 0.005 0.000 1.165 461 K HN -0.012 nan 8.250 nan 0.000 0.301 462 K N 1.089 121.516 120.400 0.046 0.000 2.360 462 K HA -0.107 4.219 4.320 0.010 0.000 0.201 462 K C 0.749 177.411 176.600 0.102 0.000 1.046 462 K CA 1.176 57.506 56.287 0.071 0.000 0.945 462 K CB 0.265 32.806 32.500 0.070 0.000 0.750 462 K HN 0.371 nan 8.250 nan 0.000 0.464 463 D N -1.071 119.373 120.400 0.073 0.000 2.389 463 D HA 0.071 4.717 4.640 0.010 0.000 0.206 463 D C -0.071 176.243 176.300 0.023 0.000 1.055 463 D CA 0.143 54.185 54.000 0.070 0.000 0.856 463 D CB 0.416 41.234 40.800 0.030 0.000 0.957 463 D HN -0.071 nan 8.370 nan 0.000 0.509 464 S N 1.925 117.632 115.700 0.012 0.000 2.573 464 S HA 0.142 4.618 4.470 0.010 0.000 0.277 464 S C -2.319 172.273 174.600 -0.013 0.000 1.346 464 S CA -0.727 57.460 58.200 -0.023 0.000 1.034 464 S CB 0.860 64.037 63.200 -0.038 0.000 0.879 464 S HN 0.012 nan 8.310 nan 0.000 0.528 465 P HA 0.215 nan 4.420 nan 0.000 0.271 465 P C 0.406 177.640 177.300 -0.110 0.000 1.220 465 P CA -0.123 62.948 63.100 -0.049 0.000 0.768 465 P CB 0.376 32.025 31.700 -0.085 0.000 0.848 466 G N 1.629 110.395 108.800 -0.057 0.000 2.928 466 G HA2 0.200 4.167 3.960 0.010 0.000 0.163 466 G HA3 0.200 4.167 3.960 0.010 0.000 0.163 466 G C -1.151 173.539 174.900 -0.349 0.000 1.573 466 G CA -0.607 44.410 45.100 -0.139 0.000 1.084 466 G HN 0.394 nan 8.290 nan 0.000 0.569 467 W N 0.518 121.788 121.300 -0.050 0.000 2.322 467 W HA 0.698 5.364 4.660 0.011 0.000 0.307 467 W C 0.668 177.153 176.519 -0.056 0.000 1.220 467 W CA -0.376 56.893 57.345 -0.126 0.000 1.210 467 W CB 0.786 30.178 29.460 -0.112 0.000 1.223 467 W HN 0.159 nan 8.180 nan 0.000 0.511 468 R N 1.217 121.745 120.500 0.046 0.000 2.892 468 R HA 0.796 5.142 4.340 0.010 0.000 0.265 468 R C -1.369 175.041 176.300 0.182 0.000 1.025 468 R CA -1.146 55.031 56.100 0.127 0.000 0.982 468 R CB 2.249 32.600 30.300 0.085 0.000 1.185 468 R HN 0.199 nan 8.270 nan 0.000 0.484 469 V N 1.083 121.174 119.914 0.296 0.000 2.525 469 V HA 0.280 4.406 4.120 0.010 0.000 0.299 469 V C -0.680 175.656 176.094 0.404 0.000 1.034 469 V CA -0.719 61.811 62.300 0.383 0.000 0.863 469 V CB 1.672 33.735 31.823 0.401 0.000 0.999 469 V HN 0.700 nan 8.190 nan 0.000 0.423 470 E N 3.294 123.713 120.200 0.366 0.000 2.197 470 E HA 0.443 4.800 4.350 0.010 0.000 0.281 470 E C -1.686 175.138 176.600 0.373 0.000 0.995 470 E CA -0.635 55.969 56.400 0.340 0.000 0.808 470 E CB 1.297 31.145 29.700 0.246 0.000 1.093 470 E HN 0.516 nan 8.360 nan 0.000 0.394 471 F N 4.452 124.537 119.950 0.225 0.000 2.332 471 F HA 0.357 4.891 4.527 0.010 0.000 0.368 471 F C 0.301 176.180 175.800 0.132 0.000 1.110 471 F CA -0.574 57.501 58.000 0.126 0.000 1.087 471 F CB 0.625 39.706 39.000 0.134 0.000 1.235 471 F HN 0.504 nan 8.300 nan 0.000 0.470 472 R N 4.655 125.008 120.500 -0.245 0.000 2.397 472 R HA 0.155 4.501 4.340 0.010 0.000 0.241 472 R C -1.539 174.714 176.300 -0.079 0.000 0.914 472 R CA -0.267 55.805 56.100 -0.047 0.000 1.071 472 R CB -0.310 30.059 30.300 0.114 0.000 1.116 472 R HN 0.411 nan 8.270 nan 0.000 0.524 473 P HA -0.028 nan 4.420 nan 0.000 0.239 473 P C -0.158 177.139 177.300 -0.006 0.000 1.188 473 P CA 0.265 63.203 63.100 -0.271 0.000 0.794 473 P CB 0.207 31.525 31.700 -0.637 0.000 0.937 474 F N 2.604 122.556 119.950 0.003 0.000 2.590 474 F HA 0.010 4.543 4.527 0.010 0.000 0.389 474 F C 1.450 177.343 175.800 0.155 0.000 1.049 474 F CA -0.085 57.999 58.000 0.140 0.000 1.199 474 F CB -0.261 38.882 39.000 0.238 0.000 1.058 474 F HN -0.117 nan 8.300 nan 0.000 0.556 475 E N 2.116 122.535 120.200 0.365 0.000 2.415 475 E HA 0.036 4.392 4.350 0.010 0.000 0.262 475 E C -0.235 176.472 176.600 0.178 0.000 1.038 475 E CA -0.286 56.251 56.400 0.229 0.000 0.921 475 E CB 1.588 31.384 29.700 0.160 0.000 0.950 475 E HN 0.330 nan 8.360 nan 0.000 0.438 476 V N 3.087 123.061 119.914 0.100 0.000 2.649 476 V HA -0.006 4.120 4.120 0.010 0.000 0.292 476 V C 0.014 176.088 176.094 -0.032 0.000 1.055 476 V CA -0.172 62.138 62.300 0.017 0.000 1.023 476 V CB 1.237 33.048 31.823 -0.019 0.000 0.992 476 V HN 0.528 nan 8.190 nan 0.000 0.480 477 Q N 4.660 124.399 119.800 -0.101 0.000 2.195 477 Q HA 0.391 4.737 4.340 0.010 0.000 0.250 477 Q C 0.891 176.849 176.000 -0.071 0.000 0.988 477 Q CA -0.697 55.041 55.803 -0.107 0.000 0.911 477 Q CB 1.693 30.312 28.738 -0.198 0.000 1.258 477 Q HN 0.691 nan 8.270 nan 0.000 0.475 478 L N -0.125 121.089 121.223 -0.015 0.000 2.056 478 L HA -0.112 4.234 4.340 0.010 0.000 0.207 478 L C 0.430 177.299 176.870 -0.003 0.000 1.078 478 L CA 0.970 55.820 54.840 0.016 0.000 0.749 478 L CB -0.099 41.987 42.059 0.047 0.000 0.901 478 L HN 0.311 nan 8.230 nan 0.000 0.433 479 L N -0.089 121.141 121.223 0.011 0.000 2.307 479 L HA 0.118 4.464 4.340 0.010 0.000 0.282 479 L C 0.995 177.857 176.870 -0.015 0.000 1.051 479 L CA 0.268 55.120 54.840 0.020 0.000 0.804 479 L CB 0.834 42.952 42.059 0.099 0.000 1.197 479 L HN -0.077 nan 8.230 nan 0.000 0.431 480 D N 1.580 121.981 120.400 0.001 0.000 2.190 480 D HA -0.288 4.358 4.640 0.010 0.000 0.200 480 D C 1.844 178.153 176.300 0.016 0.000 0.992 480 D CA 1.451 55.446 54.000 -0.007 0.000 0.854 480 D CB -0.057 40.754 40.800 0.018 0.000 0.936 480 D HN 0.566 nan 8.370 nan 0.000 0.462 481 F N 1.748 121.678 119.950 -0.033 0.000 2.069 481 F HA -0.204 4.329 4.527 0.010 0.000 0.298 481 F C 2.198 177.939 175.800 -0.097 0.000 1.113 481 F CA 1.611 59.633 58.000 0.036 0.000 1.214 481 F CB -0.001 39.057 39.000 0.095 0.000 0.978 481 F HN -0.097 nan 8.300 nan 0.000 0.474 482 E N 0.209 120.286 120.200 -0.205 0.000 2.049 482 E HA -0.266 4.090 4.350 0.010 0.000 0.198 482 E C 1.910 178.064 176.600 -0.743 0.000 1.007 482 E CA 1.548 57.621 56.400 -0.545 0.000 0.809 482 E CB -0.390 29.047 29.700 -0.440 0.000 0.749 482 E HN 0.458 nan 8.360 nan 0.000 0.450 483 N N 0.430 118.836 118.700 -0.490 0.000 2.244 483 N HA -0.109 4.637 4.740 0.010 0.000 0.183 483 N C 1.670 176.967 175.510 -0.354 0.000 1.016 483 N CA 1.090 53.891 53.050 -0.416 0.000 0.866 483 N CB -0.169 38.169 38.487 -0.249 0.000 0.980 483 N HN 0.134 nan 8.380 nan 0.000 0.430 484 A N 1.337 123.922 122.820 -0.391 0.000 1.873 484 A HA 0.042 4.368 4.320 0.010 0.000 0.215 484 A C 2.435 179.587 177.584 -0.720 0.000 1.186 484 A CA 1.788 53.552 52.037 -0.456 0.000 0.616 484 A CB -0.914 17.834 19.000 -0.419 0.000 0.823 484 A HN 0.284 nan 8.150 nan 0.000 0.442 485 A N -0.641 121.544 122.820 -1.057 0.000 1.859 485 A HA -0.207 4.119 4.320 0.010 0.000 0.218 485 A C 2.102 179.564 177.584 -0.203 0.000 1.209 485 A CA 1.997 53.536 52.037 -0.830 0.000 0.639 485 A CB -1.126 17.544 19.000 -0.549 0.000 0.835 485 A HN 0.586 nan 8.150 nan 0.000 0.450 486 Y N 0.905 120.977 120.300 -0.381 0.000 2.207 486 Y HA -0.144 4.412 4.550 0.010 0.000 0.287 486 Y C 3.052 178.807 175.900 -0.241 0.000 1.156 486 Y CA 0.675 58.530 58.100 -0.408 0.000 1.182 486 Y CB -1.384 36.548 38.460 -0.881 0.000 0.979 486 Y HN 0.307 nan 8.280 nan 0.000 0.521 487 S N -0.296 115.408 115.700 0.007 0.000 2.370 487 S HA -0.139 4.338 4.470 0.010 0.000 0.226 487 S C 2.327 177.097 174.600 0.283 0.000 1.033 487 S CA 1.444 59.791 58.200 0.246 0.000 1.011 487 S CB -0.708 62.654 63.200 0.270 0.000 0.852 487 S HN 0.257 nan 8.310 nan 0.000 0.457 488 V N 1.797 121.786 119.914 0.126 0.000 2.548 488 V HA -0.073 4.053 4.120 0.010 0.000 0.249 488 V C 2.177 178.350 176.094 0.132 0.000 1.055 488 V CA 1.157 63.561 62.300 0.174 0.000 1.065 488 V CB -0.665 31.241 31.823 0.138 0.000 0.681 488 V HN 0.341 nan 8.190 nan 0.000 0.462 489 L N 0.298 121.554 121.223 0.055 0.000 1.989 489 L HA -0.151 4.195 4.340 0.010 0.000 0.211 489 L C 2.202 179.006 176.870 -0.110 0.000 1.071 489 L CA 2.116 56.930 54.840 -0.044 0.000 0.749 489 L CB -0.657 41.371 42.059 -0.050 0.000 0.890 489 L HN 0.282 nan 8.230 nan 0.000 0.431 490 I N -1.340 119.242 120.570 0.020 0.000 2.286 490 I HA -0.299 3.877 4.170 0.010 0.000 0.248 490 I C 2.365 178.273 176.117 -0.347 0.000 1.115 490 I CA 1.540 62.727 61.300 -0.188 0.000 1.392 490 I CB -0.632 37.371 38.000 0.006 0.000 1.065 490 I HN 0.524 nan 8.210 nan 0.000 0.418 491 Y N 0.791 120.954 120.300 -0.229 0.000 2.114 491 Y HA -0.286 4.270 4.550 0.010 0.000 0.282 491 Y C 2.170 177.810 175.900 -0.434 0.000 1.165 491 Y CA 2.233 60.050 58.100 -0.471 0.000 1.148 491 Y CB -0.520 37.456 38.460 -0.808 0.000 0.972 491 Y HN 0.191 nan 8.280 nan 0.000 0.504 492 L N -0.386 120.606 121.223 -0.385 0.000 2.056 492 L HA -0.220 4.127 4.340 0.010 0.000 0.207 492 L C 2.502 179.085 176.870 -0.478 0.000 1.078 492 L CA 1.332 55.934 54.840 -0.397 0.000 0.749 492 L CB -0.549 41.425 42.059 -0.141 0.000 0.901 492 L HN 0.291 nan 8.230 nan 0.000 0.433 493 I N -0.785 119.483 120.570 -0.503 0.000 2.163 493 I HA -0.294 3.882 4.170 0.010 0.000 0.243 493 I C 2.456 178.171 176.117 -0.671 0.000 1.085 493 I CA 1.237 62.189 61.300 -0.579 0.000 1.347 493 I CB -0.359 37.144 38.000 -0.827 0.000 1.044 493 I HN 0.040 nan 8.210 nan 0.000 0.408 494 V N 0.665 120.053 119.914 -0.877 0.000 2.407 494 V HA -0.300 3.826 4.120 0.010 0.000 0.248 494 V C 2.159 177.851 176.094 -0.670 0.000 1.055 494 V CA 2.167 63.928 62.300 -0.899 0.000 1.049 494 V CB -0.611 30.371 31.823 -1.402 0.000 0.662 494 V HN 0.450 nan 8.190 nan 0.000 0.455 495 D N -0.600 119.350 120.400 -0.749 0.000 2.120 495 D HA -0.111 4.535 4.640 0.010 0.000 0.202 495 D C 2.451 178.514 176.300 -0.395 0.000 0.972 495 D CA 1.432 55.073 54.000 -0.598 0.000 0.837 495 D CB -0.077 40.278 40.800 -0.741 0.000 0.989 495 D HN 0.251 nan 8.370 nan 0.000 0.469 496 S N -0.562 114.950 115.700 -0.312 0.000 2.372 496 S HA -0.179 4.297 4.470 0.010 0.000 0.227 496 S C 2.118 176.701 174.600 -0.028 0.000 1.044 496 S CA 1.180 59.331 58.200 -0.083 0.000 1.050 496 S CB -0.377 62.836 63.200 0.021 0.000 0.901 496 S HN 0.309 nan 8.310 nan 0.000 0.447 497 I N 0.651 121.156 120.570 -0.109 0.000 2.252 497 I HA -0.157 4.019 4.170 0.010 0.000 0.245 497 I C 2.065 178.214 176.117 0.052 0.000 1.102 497 I CA 0.997 62.287 61.300 -0.017 0.000 1.385 497 I CB -0.231 37.661 38.000 -0.180 0.000 1.064 497 I HN 0.277 nan 8.210 nan 0.000 0.414 498 L N -0.239 120.929 121.223 -0.092 0.000 2.131 498 L HA -0.122 4.224 4.340 0.010 0.000 0.206 498 L C 2.517 179.289 176.870 -0.163 0.000 1.087 498 L CA 1.224 56.020 54.840 -0.072 0.000 0.767 498 L CB -0.628 41.359 42.059 -0.119 0.000 0.917 498 L HN 0.225 nan 8.230 nan 0.000 0.441 499 T N -0.500 113.858 114.554 -0.327 0.000 2.867 499 T HA -0.091 4.265 4.350 0.010 0.000 0.268 499 T C 0.782 175.119 174.700 -0.605 0.000 1.057 499 T CA 1.144 62.900 62.100 -0.574 0.000 1.136 499 T CB -0.126 68.183 68.868 -0.932 0.000 0.874 499 T HN 0.086 nan 8.240 nan 0.000 0.466 500 F N 1.343 121.249 119.950 -0.074 0.000 2.772 500 F HA 0.313 4.846 4.527 0.010 0.000 0.302 500 F C 1.915 177.699 175.800 -0.027 0.000 1.136 500 F CA -1.097 56.863 58.000 -0.067 0.000 1.322 500 F CB -0.453 38.483 39.000 -0.108 0.000 0.967 500 F HN 0.060 nan 8.300 nan 0.000 0.513 501 S N -1.058 114.667 115.700 0.041 0.000 2.400 501 S HA -0.227 4.249 4.470 0.010 0.000 0.232 501 S C 1.531 176.072 174.600 -0.099 0.000 1.025 501 S CA 1.643 59.754 58.200 -0.149 0.000 0.993 501 S CB -0.280 62.596 63.200 -0.540 0.000 0.808 501 S HN 0.362 nan 8.310 nan 0.000 0.478 502 D N 2.140 122.526 120.400 -0.023 0.000 2.263 502 D HA -0.056 4.590 4.640 0.010 0.000 0.208 502 D C 1.138 177.554 176.300 0.193 0.000 0.971 502 D CA 1.197 55.212 54.000 0.027 0.000 0.867 502 D CB -0.404 40.405 40.800 0.015 0.000 0.929 502 D HN 0.693 nan 8.370 nan 0.000 0.492 503 N N -0.588 118.240 118.700 0.213 0.000 2.332 503 N HA 0.167 4.914 4.740 0.010 0.000 0.190 503 N C 0.303 175.898 175.510 0.143 0.000 1.117 503 N CA -0.119 53.041 53.050 0.183 0.000 0.883 503 N CB 1.051 39.571 38.487 0.055 0.000 1.089 503 N HN 0.008 nan 8.380 nan 0.000 0.480 504 I N 1.936 122.626 120.570 0.200 0.000 2.291 504 I HA 0.091 4.268 4.170 0.010 0.000 0.292 504 I C -0.362 175.809 176.117 0.090 0.000 1.064 504 I CA -0.464 60.907 61.300 0.118 0.000 1.269 504 I CB 0.325 38.398 38.000 0.121 0.000 1.418 504 I HN 0.103 nan 8.210 nan 0.000 0.485 505 N N 6.127 124.623 118.700 -0.339 0.000 2.485 505 N HA 0.358 5.104 4.740 0.010 0.000 0.243 505 N C 0.189 175.591 175.510 -0.180 0.000 0.987 505 N CA -0.341 52.358 53.050 -0.585 0.000 0.940 505 N CB 1.633 39.282 38.487 -1.395 0.000 1.122 505 N HN 0.632 nan 8.380 nan 0.000 0.509 506 A N 3.749 126.495 122.820 -0.124 0.000 2.387 506 A HA 0.170 4.496 4.320 0.010 0.000 0.234 506 A C -0.258 177.060 177.584 -0.444 0.000 1.253 506 A CA -0.294 51.661 52.037 -0.137 0.000 0.894 506 A CB -0.420 18.541 19.000 -0.064 0.000 0.963 506 A HN 0.656 nan 8.150 nan 0.000 0.508 507 Y N 0.732 120.789 120.300 -0.406 0.000 2.610 507 Y HA 0.349 4.905 4.550 0.010 0.000 0.332 507 Y C 0.609 176.069 175.900 -0.734 0.000 1.201 507 Y CA 0.764 58.433 58.100 -0.718 0.000 1.465 507 Y CB 0.196 38.090 38.460 -0.944 0.000 1.283 507 Y HN 0.445 nan 8.280 nan 0.000 0.563 508 I N -1.696 118.602 120.570 -0.453 0.000 3.191 508 I HA 0.525 4.701 4.170 0.010 0.000 0.313 508 I C -1.188 174.857 176.117 -0.119 0.000 1.193 508 I CA -1.460 59.648 61.300 -0.320 0.000 0.968 508 I CB 1.941 39.856 38.000 -0.141 0.000 1.262 508 I HN 0.363 nan 8.210 nan 0.000 0.456 509 H N 2.156 121.223 119.070 -0.005 0.000 2.886 509 H HA 0.170 4.733 4.556 0.010 0.000 0.329 509 H C 0.746 176.123 175.328 0.082 0.000 1.044 509 H CA 0.105 56.220 56.048 0.112 0.000 1.456 509 H CB 1.068 30.856 29.762 0.044 0.000 1.464 509 H HN 0.654 nan 8.280 nan 0.000 0.573 510 M N 2.586 122.279 119.600 0.155 0.000 2.149 510 M HA -0.222 4.264 4.480 0.010 0.000 0.261 510 M C 2.112 178.212 176.300 -0.333 0.000 1.064 510 M CA 1.946 57.145 55.300 -0.169 0.000 1.102 510 M CB -0.423 31.935 32.600 -0.404 0.000 1.369 510 M HN 0.732 nan 8.290 nan 0.000 0.408 511 S N -0.569 114.962 115.700 -0.282 0.000 2.402 511 S HA -0.222 4.254 4.470 0.010 0.000 0.233 511 S C 1.877 176.480 174.600 0.004 0.000 1.030 511 S CA 1.582 59.643 58.200 -0.231 0.000 1.003 511 S CB -0.764 62.355 63.200 -0.133 0.000 0.813 511 S HN 0.631 nan 8.310 nan 0.000 0.477 512 K N 0.799 121.232 120.400 0.056 0.000 2.097 512 K HA 0.056 4.382 4.320 0.010 0.000 0.205 512 K C 2.105 178.895 176.600 0.316 0.000 1.050 512 K CA 1.204 57.604 56.287 0.188 0.000 0.938 512 K CB -0.471 32.084 32.500 0.092 0.000 0.718 512 K HN 0.284 nan 8.250 nan 0.000 0.442 513 V N 0.253 120.287 119.914 0.200 0.000 2.295 513 V HA -0.231 3.895 4.120 0.010 0.000 0.246 513 V C 1.939 178.234 176.094 0.335 0.000 1.049 513 V CA 1.585 64.017 62.300 0.221 0.000 1.024 513 V CB -0.604 31.301 31.823 0.137 0.000 0.648 513 V HN 0.388 nan 8.190 nan 0.000 0.447 514 W N 0.773 122.106 121.300 0.055 0.000 2.338 514 W HA -0.104 4.562 4.660 0.010 0.000 0.304 514 W C 2.544 179.106 176.519 0.071 0.000 1.212 514 W CA 1.151 58.524 57.345 0.046 0.000 1.264 514 W CB -1.089 28.399 29.460 0.046 0.000 1.142 514 W HN 0.350 nan 8.180 nan 0.000 0.512 515 E N -0.131 120.279 120.200 0.350 0.000 2.038 515 E HA -0.245 4.111 4.350 0.010 0.000 0.195 515 E C 1.906 178.595 176.600 0.148 0.000 1.000 515 E CA 1.471 58.017 56.400 0.243 0.000 0.803 515 E CB -0.575 29.317 29.700 0.320 0.000 0.750 515 E HN 0.181 nan 8.360 nan 0.000 0.448 516 N N 0.460 119.270 118.700 0.184 0.000 2.091 516 N HA -0.177 4.569 4.740 0.010 0.000 0.193 516 N C 1.672 177.291 175.510 0.182 0.000 1.021 516 N CA 1.213 54.381 53.050 0.197 0.000 0.862 516 N CB -0.190 38.460 38.487 0.271 0.000 1.018 516 N HN 0.161 nan 8.380 nan 0.000 0.429 517 M N 0.870 120.550 119.600 0.133 0.000 2.213 517 M HA -0.099 4.387 4.480 0.010 0.000 0.263 517 M C 1.612 178.009 176.300 0.163 0.000 1.062 517 M CA 1.247 56.593 55.300 0.077 0.000 1.105 517 M CB -0.560 32.029 32.600 -0.018 0.000 1.385 517 M HN 0.194 nan 8.290 nan 0.000 0.417 518 K N 0.043 120.503 120.400 0.099 0.000 2.076 518 K HA 0.031 4.357 4.320 0.010 0.000 0.204 518 K C 1.944 178.489 176.600 -0.091 0.000 1.051 518 K CA 0.905 57.223 56.287 0.052 0.000 0.949 518 K CB -0.126 32.399 32.500 0.041 0.000 0.726 518 K HN 0.259 nan 8.250 nan 0.000 0.443 519 I N 1.710 122.140 120.570 -0.234 0.000 2.335 519 I HA -0.282 3.894 4.170 0.010 0.000 0.251 519 I C 2.421 178.294 176.117 -0.407 0.000 1.129 519 I CA 1.073 61.977 61.300 -0.660 0.000 1.402 519 I CB -0.357 37.201 38.000 -0.737 0.000 1.069 519 I HN 0.145 nan 8.210 nan 0.000 0.424 520 A N -0.191 122.679 122.820 0.083 0.000 2.067 520 A HA -0.200 4.126 4.320 0.010 0.000 0.219 520 A C 1.918 179.534 177.584 0.052 0.000 1.158 520 A CA 1.323 53.478 52.037 0.197 0.000 0.661 520 A CB -0.846 18.223 19.000 0.115 0.000 0.801 520 A HN 0.423 nan 8.150 nan 0.000 0.452 521 H N -0.541 118.537 119.070 0.014 0.000 2.457 521 H HA 0.015 4.577 4.556 0.010 0.000 0.294 521 H C 0.444 175.874 175.328 0.170 0.000 1.064 521 H CA 0.840 56.953 56.048 0.109 0.000 1.330 521 H CB -0.356 29.494 29.762 0.147 0.000 1.395 521 H HN 0.701 nan 8.280 nan 0.000 0.541 522 H N 0.768 119.952 119.070 0.190 0.000 2.790 522 H HA 0.033 4.595 4.556 0.010 0.000 0.358 522 H C 0.761 176.181 175.328 0.154 0.000 1.103 522 H CA -0.670 55.468 56.048 0.150 0.000 1.426 522 H CB 0.799 30.615 29.762 0.090 0.000 1.424 522 H HN 0.202 nan 8.280 nan 0.000 0.599 523 R N 2.114 122.800 120.500 0.309 0.000 2.504 523 R HA -0.164 4.183 4.340 0.010 0.000 0.291 523 R C -0.446 176.030 176.300 0.293 0.000 0.974 523 R CA 0.106 56.353 56.100 0.244 0.000 1.077 523 R CB 0.034 30.460 30.300 0.211 0.000 0.926 523 R HN 0.803 nan 8.270 nan 0.000 0.407 524 D N 2.071 122.610 120.400 0.231 0.000 3.039 524 D HA -0.288 4.358 4.640 0.010 0.000 0.222 524 D C 1.001 177.451 176.300 0.249 0.000 1.179 524 D CA 1.215 55.375 54.000 0.266 0.000 0.880 524 D CB -1.187 39.809 40.800 0.327 0.000 1.115 524 D HN 0.709 nan 8.370 nan 0.000 0.416 525 A N 0.576 123.473 122.820 0.128 0.000 1.929 525 A HA -0.295 4.032 4.320 0.010 0.000 0.221 525 A C 2.318 179.921 177.584 0.031 0.000 1.211 525 A CA 1.998 54.014 52.037 -0.036 0.000 0.657 525 A CB -0.691 18.363 19.000 0.091 0.000 0.827 525 A HN 0.548 nan 8.150 nan 0.000 0.462 526 I N -0.826 119.803 120.570 0.097 0.000 2.399 526 I HA -0.244 3.933 4.170 0.010 0.000 0.254 526 I C 2.001 178.191 176.117 0.122 0.000 1.146 526 I CA 1.381 62.740 61.300 0.099 0.000 1.412 526 I CB -0.027 37.999 38.000 0.043 0.000 1.076 526 I HN 0.392 nan 8.210 nan 0.000 0.432 527 L N -0.667 120.657 121.223 0.169 0.000 2.307 527 L HA -0.021 4.325 4.340 0.010 0.000 0.211 527 L C 1.707 178.776 176.870 0.331 0.000 1.099 527 L CA 0.847 55.832 54.840 0.242 0.000 0.816 527 L CB -0.127 42.096 42.059 0.274 0.000 0.952 527 L HN 0.463 nan 8.230 nan 0.000 0.455 528 F N -3.593 116.426 119.950 0.114 0.000 2.885 528 F HA 0.348 4.881 4.527 0.010 0.000 0.389 528 F C 0.692 176.544 175.800 0.087 0.000 0.904 528 F CA -0.648 57.410 58.000 0.096 0.000 1.047 528 F CB 0.107 39.151 39.000 0.074 0.000 1.113 528 F HN -0.307 nan 8.300 nan 0.000 0.579 529 E N 3.208 122.812 120.200 -0.995 0.000 2.425 529 E HA 0.202 4.558 4.350 0.010 0.000 0.258 529 E C -0.601 175.804 176.600 -0.324 0.000 1.151 529 E CA 0.181 56.143 56.400 -0.730 0.000 0.958 529 E CB 0.772 29.988 29.700 -0.806 0.000 0.968 529 E HN 0.380 nan 8.360 nan 0.000 0.451 530 K N 1.005 121.158 120.400 -0.410 0.000 2.318 530 K HA 0.535 4.861 4.320 0.010 0.000 0.249 530 K C -0.831 175.467 176.600 -0.505 0.000 0.942 530 K CA -0.608 55.550 56.287 -0.215 0.000 0.808 530 K CB 1.242 33.681 32.500 -0.101 0.000 1.189 530 K HN 0.240 nan 8.250 nan 0.000 0.428 531 F N 0.634 120.531 119.950 -0.089 0.000 2.578 531 F HA 0.239 4.772 4.527 0.010 0.000 0.311 531 F C 0.226 176.037 175.800 0.017 0.000 1.094 531 F CA -1.025 56.885 58.000 -0.150 0.000 0.923 531 F CB 1.346 40.297 39.000 -0.081 0.000 1.230 531 F HN 0.387 nan 8.300 nan 0.000 0.450 532 H N 2.096 121.353 119.070 0.312 0.000 2.975 532 H HA 0.004 4.566 4.556 0.010 0.000 0.303 532 H C -0.694 174.871 175.328 0.394 0.000 1.023 532 H CA -0.067 56.144 56.048 0.270 0.000 1.473 532 H CB 0.594 30.454 29.762 0.164 0.000 1.498 532 H HN 0.624 nan 8.280 nan 0.000 0.549 533 W N 3.634 125.097 121.300 0.272 0.000 3.129 533 W HA 0.216 4.882 4.660 0.010 0.000 0.333 533 W C -0.546 175.990 176.519 0.027 0.000 1.141 533 W CA -0.895 56.512 57.345 0.103 0.000 1.224 533 W CB 1.916 31.399 29.460 0.039 0.000 1.393 533 W HN 0.507 nan 8.180 nan 0.000 0.499 534 K N 3.684 123.734 120.400 -0.584 0.000 2.527 534 K HA -0.150 4.176 4.320 0.010 0.000 0.278 534 K C 1.289 177.582 176.600 -0.512 0.000 0.981 534 K CA 0.849 56.742 56.287 -0.657 0.000 1.009 534 K CB 1.052 32.823 32.500 -1.214 0.000 0.895 534 K HN 0.533 nan 8.250 nan 0.000 0.493 535 K N 1.162 121.394 120.400 -0.282 0.000 2.243 535 K HA 0.011 4.337 4.320 0.010 0.000 0.201 535 K C -0.235 176.242 176.600 -0.205 0.000 1.051 535 K CA 0.505 56.738 56.287 -0.089 0.000 0.970 535 K CB 0.264 32.779 32.500 0.025 0.000 0.755 535 K HN 0.415 nan 8.250 nan 0.000 0.465 536 S N -1.554 113.914 115.700 -0.387 0.000 2.541 536 S HA 0.415 4.891 4.470 0.010 0.000 0.271 536 S C -0.593 173.641 174.600 -0.611 0.000 1.133 536 S CA -0.832 57.155 58.200 -0.354 0.000 0.876 536 S CB 0.777 63.869 63.200 -0.179 0.000 1.105 536 S HN 0.169 nan 8.310 nan 0.000 0.470 537 F N 1.653 121.488 119.950 -0.192 0.000 2.694 537 F HA 0.400 4.933 4.527 0.010 0.000 0.292 537 F C 1.497 177.142 175.800 -0.258 0.000 1.121 537 F CA -0.178 57.679 58.000 -0.238 0.000 1.352 537 F CB 0.388 39.261 39.000 -0.212 0.000 1.107 537 F HN 0.236 nan 8.300 nan 0.000 0.597 538 R N 2.031 122.504 120.500 -0.045 0.000 3.070 538 R HA 0.264 4.611 4.340 0.010 0.000 0.252 538 R C -0.717 175.530 176.300 -0.088 0.000 1.370 538 R CA -0.005 56.048 56.100 -0.078 0.000 1.482 538 R CB -0.334 29.914 30.300 -0.086 0.000 1.220 538 R HN 0.056 nan 8.270 nan 0.000 0.622 539 N N 1.999 120.620 118.700 -0.132 0.000 3.937 539 N HA -0.067 4.679 4.740 0.010 0.000 0.161 539 N C -1.607 173.821 175.510 -0.138 0.000 1.467 539 N CA -0.290 52.691 53.050 -0.116 0.000 0.884 539 N CB 0.850 39.259 38.487 -0.129 0.000 1.743 539 N HN 0.512 nan 8.380 nan 0.000 0.725 540 D N 0.771 121.188 120.400 0.027 0.000 2.531 540 D HA 0.106 4.752 4.640 0.010 0.000 0.239 540 D C 1.000 177.380 176.300 0.134 0.000 1.144 540 D CA 1.746 55.892 54.000 0.244 0.000 0.869 540 D CB 0.624 41.683 40.800 0.433 0.000 1.160 540 D HN 0.504 nan 8.370 nan 0.000 0.484 541 T N 1.811 116.469 114.554 0.172 0.000 8.834 541 T HA -0.249 4.107 4.350 0.010 0.000 0.323 541 T C -0.101 174.620 174.700 0.034 0.000 2.005 541 T CA 1.006 63.171 62.100 0.109 0.000 3.227 541 T CB -1.402 67.513 68.868 0.077 0.000 1.982 541 T HN 0.757 nan 8.240 nan 0.000 0.952 542 D N 1.926 122.306 120.400 -0.034 0.000 2.342 542 D HA 0.297 4.944 4.640 0.010 0.000 0.260 542 D C 1.217 177.439 176.300 -0.130 0.000 1.278 542 D CA 0.744 54.699 54.000 -0.074 0.000 0.910 542 D CB 0.906 41.643 40.800 -0.105 0.000 1.079 542 D HN 0.535 nan 8.370 nan 0.000 0.496 543 V N 1.068 120.929 119.914 -0.089 0.000 3.176 543 V HA 0.322 4.448 4.120 0.010 0.000 0.332 543 V C 0.482 176.517 176.094 -0.097 0.000 1.414 543 V CA -0.603 61.600 62.300 -0.161 0.000 1.133 543 V CB -0.332 31.340 31.823 -0.251 0.000 1.088 543 V HN 0.231 nan 8.190 nan 0.000 0.473 544 E N 2.675 122.828 120.200 -0.078 0.000 2.415 544 E HA 0.336 4.692 4.350 0.010 0.000 0.263 544 E C 0.595 177.151 176.600 -0.074 0.000 0.995 544 E CA 0.717 57.085 56.400 -0.053 0.000 0.915 544 E CB 0.799 30.473 29.700 -0.044 0.000 0.951 544 E HN 0.790 nan 8.360 nan 0.000 0.449 545 T N 0.475 115.015 114.554 -0.024 0.000 2.950 545 T HA 0.539 4.895 4.350 0.010 0.000 0.288 545 T C 0.005 174.759 174.700 0.090 0.000 1.035 545 T CA -0.970 61.156 62.100 0.044 0.000 1.028 545 T CB 1.880 70.792 68.868 0.073 0.000 1.109 545 T HN 0.367 nan 8.240 nan 0.000 0.514 546 E N -0.329 119.991 120.200 0.201 0.000 2.440 546 E HA 0.472 4.829 4.350 0.010 0.000 0.263 546 E C -1.459 175.142 176.600 0.000 0.000 0.938 546 E CA -0.999 55.403 56.400 0.003 0.000 0.831 546 E CB 1.270 30.846 29.700 -0.207 0.000 1.456 546 E HN 0.617 nan 8.360 nan 0.000 0.427 547 D N 0.389 120.666 120.400 -0.206 0.000 2.308 547 D HA 0.374 5.020 4.640 0.010 0.000 0.242 547 D C -1.367 174.784 176.300 -0.248 0.000 1.059 547 D CA -0.061 53.911 54.000 -0.047 0.000 0.830 547 D CB 0.693 41.510 40.800 0.029 0.000 1.161 547 D HN 0.235 nan 8.370 nan 0.000 0.494 548 Y N -0.043 120.338 120.300 0.135 0.000 2.477 548 Y HA 0.309 4.866 4.550 0.010 0.000 0.347 548 Y C 0.831 176.797 175.900 0.110 0.000 0.981 548 Y CA -1.072 57.092 58.100 0.106 0.000 1.033 548 Y CB 1.617 40.130 38.460 0.088 0.000 1.245 548 Y HN 0.245 nan 8.280 nan 0.000 0.455 549 S N 1.836 117.687 115.700 0.252 0.000 2.608 549 S HA 0.164 4.641 4.470 0.010 0.000 0.261 549 S C 1.114 175.816 174.600 0.170 0.000 1.314 549 S CA -0.631 57.695 58.200 0.210 0.000 0.992 549 S CB 0.555 63.860 63.200 0.175 0.000 0.935 549 S HN 0.594 nan 8.310 nan 0.000 0.564 550 I N 1.211 121.873 120.570 0.154 0.000 2.264 550 I HA -0.147 4.029 4.170 0.010 0.000 0.248 550 I C 2.802 179.012 176.117 0.154 0.000 1.111 550 I CA 1.668 63.010 61.300 0.071 0.000 1.382 550 I CB -1.928 36.122 38.000 0.083 0.000 1.060 550 I HN 0.895 nan 8.210 nan 0.000 0.418 551 S N 0.428 116.241 115.700 0.189 0.000 2.359 551 S HA -0.224 4.252 4.470 0.010 0.000 0.224 551 S C 1.915 176.707 174.600 0.320 0.000 1.035 551 S CA 1.699 60.072 58.200 0.288 0.000 1.018 551 S CB -0.067 63.281 63.200 0.246 0.000 0.876 551 S HN 0.480 nan 8.310 nan 0.000 0.448 552 E N 0.290 120.615 120.200 0.208 0.000 2.072 552 E HA -0.035 4.321 4.350 0.010 0.000 0.191 552 E C 2.032 178.617 176.600 -0.025 0.000 0.985 552 E CA 1.266 57.769 56.400 0.171 0.000 0.801 552 E CB -0.204 29.657 29.700 0.268 0.000 0.750 552 E HN 0.543 nan 8.360 nan 0.000 0.452 553 I N 0.088 120.532 120.570 -0.209 0.000 2.264 553 I HA -0.274 3.903 4.170 0.010 0.000 0.248 553 I C 1.718 177.436 176.117 -0.665 0.000 1.111 553 I CA 1.187 62.060 61.300 -0.711 0.000 1.382 553 I CB -0.104 37.261 38.000 -1.059 0.000 1.060 553 I HN 0.094 nan 8.210 nan 0.000 0.418 554 F N -0.477 119.195 119.950 -0.464 0.000 2.335 554 F HA -0.107 4.426 4.527 0.010 0.000 0.296 554 F C 2.061 177.655 175.800 -0.344 0.000 1.091 554 F CA 1.278 58.977 58.000 -0.501 0.000 1.399 554 F CB -0.121 38.491 39.000 -0.648 0.000 1.067 554 F HN 0.122 nan 8.300 nan 0.000 0.520 555 H N -2.868 116.334 119.070 0.219 0.000 2.986 555 H HA 0.177 4.740 4.556 0.010 0.000 0.267 555 H C 0.026 175.443 175.328 0.149 0.000 1.072 555 H CA -0.451 55.730 56.048 0.222 0.000 1.202 555 H CB -0.105 29.774 29.762 0.195 0.000 1.535 555 H HN -0.150 nan 8.280 nan 0.000 0.522 556 N N 2.748 121.557 118.700 0.181 0.000 2.412 556 N HA -0.040 4.706 4.740 0.010 0.000 0.258 556 N C -1.702 173.888 175.510 0.134 0.000 1.236 556 N CA -1.152 51.981 53.050 0.138 0.000 0.882 556 N CB 0.878 39.403 38.487 0.064 0.000 1.066 556 N HN 0.125 nan 8.380 nan 0.000 0.465 557 P HA -0.153 nan 4.420 nan 0.000 0.216 557 P C 1.036 178.385 177.300 0.082 0.000 1.150 557 P CA 1.116 64.276 63.100 0.101 0.000 0.837 557 P CB 0.415 32.163 31.700 0.080 0.000 0.786 558 E N -0.111 120.137 120.200 0.080 0.000 2.152 558 E HA -0.114 4.242 4.350 0.010 0.000 0.192 558 E C 0.810 177.468 176.600 0.098 0.000 0.983 558 E CA 1.175 57.614 56.400 0.066 0.000 0.818 558 E CB -0.384 29.352 29.700 0.059 0.000 0.758 558 E HN 0.241 nan 8.360 nan 0.000 0.467 559 N N -1.469 117.315 118.700 0.140 0.000 2.127 559 N HA 0.125 4.871 4.740 0.010 0.000 0.229 559 N C 0.084 175.852 175.510 0.430 0.000 1.374 559 N CA 0.285 53.529 53.050 0.323 0.000 0.763 559 N CB -0.365 38.222 38.487 0.168 0.000 1.269 559 N HN 0.057 nan 8.380 nan 0.000 0.516 560 G N 0.667 109.593 108.800 0.210 0.000 2.476 560 G HA2 0.474 4.440 3.960 0.010 0.000 0.269 560 G HA3 0.474 4.440 3.960 0.010 0.000 0.269 560 G C 1.065 176.032 174.900 0.112 0.000 1.195 560 G CA -0.657 44.498 45.100 0.091 0.000 0.843 560 G HN 0.113 nan 8.290 nan 0.000 0.545 561 I N 0.359 120.811 120.570 -0.195 0.000 2.163 561 I HA -0.204 3.972 4.170 0.010 0.000 0.243 561 I C 2.273 178.300 176.117 -0.149 0.000 1.085 561 I CA 1.268 62.388 61.300 -0.300 0.000 1.347 561 I CB -0.217 37.196 38.000 -0.978 0.000 1.044 561 I HN 0.448 nan 8.210 nan 0.000 0.408 562 F N 0.838 120.726 119.950 -0.104 0.000 2.051 562 F HA -0.105 4.428 4.527 0.010 0.000 0.296 562 F C -0.336 175.516 175.800 0.087 0.000 1.122 562 F CA 1.712 59.702 58.000 -0.016 0.000 1.201 562 F CB -2.044 36.979 39.000 0.038 0.000 0.978 562 F HN 0.059 nan 8.300 nan 0.000 0.472 563 P HA -0.071 nan 4.420 nan 0.000 0.229 563 P C 1.092 178.421 177.300 0.048 0.000 1.160 563 P CA 1.096 64.309 63.100 0.188 0.000 0.777 563 P CB 0.117 31.917 31.700 0.167 0.000 0.814 564 Q N -2.722 117.082 119.800 0.007 0.000 2.317 564 Q HA 0.231 4.577 4.340 0.010 0.000 0.220 564 Q C 0.947 176.577 176.000 -0.616 0.000 0.873 564 Q CA 0.645 56.276 55.803 -0.286 0.000 0.936 564 Q CB 0.217 28.758 28.738 -0.328 0.000 1.105 564 Q HN 0.325 nan 8.270 nan 0.000 0.520 565 F N -1.602 118.243 119.950 -0.176 0.000 2.423 565 F HA 0.066 4.599 4.527 0.010 0.000 0.269 565 F C 2.087 177.782 175.800 -0.174 0.000 0.880 565 F CA 0.053 57.927 58.000 -0.210 0.000 1.134 565 F CB -0.547 38.283 39.000 -0.284 0.000 1.143 565 F HN -0.288 nan 8.300 nan 0.000 0.802 566 V N 0.133 120.045 119.914 -0.003 0.000 2.214 566 V HA -0.279 3.847 4.120 0.010 0.000 0.245 566 V C 2.255 178.382 176.094 0.055 0.000 1.047 566 V CA 2.713 64.973 62.300 -0.066 0.000 0.998 566 V CB -1.248 30.428 31.823 -0.245 0.000 0.633 566 V HN 0.412 nan 8.190 nan 0.000 0.446 567 T N 0.523 115.176 114.554 0.165 0.000 2.652 567 T HA -0.123 4.233 4.350 0.010 0.000 0.267 567 T C 0.003 174.758 174.700 0.092 0.000 1.039 567 T CA 2.257 64.483 62.100 0.210 0.000 1.153 567 T CB -1.326 67.718 68.868 0.294 0.000 0.863 567 T HN 0.425 nan 8.240 nan 0.000 0.428 568 P HA -0.064 nan 4.420 nan 0.000 0.216 568 P C 1.505 178.865 177.300 0.100 0.000 1.150 568 P CA 0.714 63.802 63.100 -0.021 0.000 0.843 568 P CB -0.103 31.468 31.700 -0.215 0.000 0.787 569 I N -1.546 119.081 120.570 0.096 0.000 2.500 569 I HA -0.104 4.072 4.170 0.010 0.000 0.252 569 I C 1.915 177.964 176.117 -0.113 0.000 1.142 569 I CA 1.139 62.457 61.300 0.030 0.000 1.451 569 I CB -0.743 37.214 38.000 -0.071 0.000 1.093 569 I HN -0.184 nan 8.210 nan 0.000 0.430 570 L N -0.993 120.171 121.223 -0.098 0.000 2.141 570 L HA -0.218 4.129 4.340 0.010 0.000 0.209 570 L C 2.579 179.417 176.870 -0.052 0.000 1.094 570 L CA 0.790 55.530 54.840 -0.167 0.000 0.763 570 L CB -0.732 41.332 42.059 0.008 0.000 0.908 570 L HN 0.306 nan 8.230 nan 0.000 0.437 571 C N 0.039 119.351 119.300 0.020 0.000 2.453 571 C HA -0.170 4.296 4.460 0.010 0.000 0.277 571 C C 2.832 177.845 174.990 0.038 0.000 1.262 571 C CA 1.181 60.229 59.018 0.049 0.000 1.718 571 C CB -0.693 27.079 27.740 0.053 0.000 2.031 571 C HN 0.648 nan 8.230 nan 0.000 0.480 572 Q N 0.675 120.495 119.800 0.034 0.000 2.378 572 Q HA 0.006 4.352 4.340 0.010 0.000 0.205 572 Q C 1.594 177.580 176.000 -0.023 0.000 0.954 572 Q CA 1.541 57.366 55.803 0.036 0.000 0.901 572 Q CB -0.374 28.430 28.738 0.111 0.000 0.981 572 Q HN 0.494 nan 8.270 nan 0.000 0.483 573 K N -0.409 119.933 120.400 -0.096 0.000 2.404 573 K HA 0.184 4.510 4.320 0.010 0.000 0.194 573 K C 0.450 177.084 176.600 0.057 0.000 1.023 573 K CA 0.458 56.671 56.287 -0.124 0.000 1.094 573 K CB 0.256 32.462 32.500 -0.490 0.000 0.841 573 K HN 0.473 nan 8.250 nan 0.000 0.523 574 G N 0.800 109.658 108.800 0.095 0.000 2.148 574 G HA2 -0.281 3.685 3.960 0.010 0.000 0.254 574 G HA3 -0.281 3.685 3.960 0.010 0.000 0.254 574 G C 0.586 175.674 174.900 0.313 0.000 0.981 574 G CA 0.063 45.272 45.100 0.183 0.000 0.670 574 G HN 0.395 nan 8.290 nan 0.000 0.528 575 F N -0.148 119.779 119.950 -0.039 0.000 2.293 575 F HA 0.276 4.809 4.527 0.010 0.000 0.297 575 F C 1.684 177.491 175.800 0.012 0.000 1.089 575 F CA 0.973 58.926 58.000 -0.078 0.000 1.377 575 F CB 0.337 39.179 39.000 -0.262 0.000 1.051 575 F HN 0.378 nan 8.300 nan 0.000 0.511 576 V N -3.730 116.317 119.914 0.222 0.000 3.181 576 V HA 0.372 4.498 4.120 0.010 0.000 0.308 576 V C 0.445 176.603 176.094 0.108 0.000 1.214 576 V CA -0.164 62.226 62.300 0.150 0.000 1.053 576 V CB 1.378 33.294 31.823 0.155 0.000 1.069 576 V HN 0.059 nan 8.190 nan 0.000 0.441 577 T N -1.295 113.307 114.554 0.079 0.000 3.010 577 T HA 0.150 4.506 4.350 0.010 0.000 0.252 577 T C 1.108 175.837 174.700 0.049 0.000 1.047 577 T CA 1.126 63.261 62.100 0.058 0.000 1.140 577 T CB -0.146 68.747 68.868 0.042 0.000 0.885 577 T HN 1.034 nan 8.240 nan 0.000 0.464 578 K N -0.244 120.183 120.400 0.046 0.000 2.590 578 K HA 0.325 4.651 4.320 0.010 0.000 0.218 578 K C -0.729 175.899 176.600 0.047 0.000 1.536 578 K CA -0.223 56.087 56.287 0.039 0.000 1.013 578 K CB 0.771 33.283 32.500 0.020 0.000 1.265 578 K HN 0.205 nan 8.250 nan 0.000 0.603 579 D N 0.392 120.817 120.400 0.042 0.000 2.819 579 D HA 0.171 4.817 4.640 0.010 0.000 0.232 579 D C 0.578 176.923 176.300 0.075 0.000 1.160 579 D CA -0.938 53.076 54.000 0.022 0.000 0.858 579 D CB 0.866 41.606 40.800 -0.099 0.000 1.610 579 D HN 0.258 nan 8.370 nan 0.000 0.481 580 W N 3.660 125.021 121.300 0.101 0.000 2.364 580 W HA -0.132 4.535 4.660 0.011 0.000 0.281 580 W C 0.392 176.996 176.519 0.142 0.000 1.219 580 W CA 0.528 57.957 57.345 0.140 0.000 1.220 580 W CB -0.379 29.205 29.460 0.207 0.000 1.127 580 W HN 0.329 nan 8.180 nan 0.000 0.556 581 K N 1.064 121.125 120.400 -0.565 0.000 2.365 581 K HA -0.101 4.225 4.320 0.010 0.000 0.199 581 K C 1.751 178.221 176.600 -0.217 0.000 1.045 581 K CA 1.437 57.436 56.287 -0.481 0.000 0.962 581 K CB -0.199 31.869 32.500 -0.721 0.000 0.759 581 K HN 0.254 nan 8.250 nan 0.000 0.469 582 E N 1.072 121.215 120.200 -0.095 0.000 2.209 582 E HA -0.181 4.175 4.350 0.010 0.000 0.196 582 E C 1.670 178.248 176.600 -0.036 0.000 0.993 582 E CA 0.820 57.206 56.400 -0.022 0.000 0.819 582 E CB -0.243 29.477 29.700 0.034 0.000 0.745 582 E HN 0.280 nan 8.360 nan 0.000 0.477 583 L N 1.265 122.507 121.223 0.032 0.000 2.263 583 L HA -0.213 4.133 4.340 0.010 0.000 0.216 583 L C 2.529 179.253 176.870 -0.244 0.000 1.111 583 L CA 0.992 55.864 54.840 0.053 0.000 0.773 583 L CB -0.545 41.681 42.059 0.279 0.000 0.906 583 L HN 0.074 nan 8.230 nan 0.000 0.439 584 K N -0.322 119.565 120.400 -0.855 0.000 2.218 584 K HA -0.202 4.124 4.320 0.010 0.000 0.205 584 K C 1.510 177.615 176.600 -0.826 0.000 1.046 584 K CA 1.272 56.712 56.287 -1.412 0.000 0.933 584 K CB 0.011 31.352 32.500 -1.933 0.000 0.728 584 K HN 0.511 nan 8.250 nan 0.000 0.454 585 H N -1.082 117.847 119.070 -0.236 0.000 2.652 585 H HA 0.099 4.661 4.556 0.010 0.000 0.274 585 H C 0.403 175.702 175.328 -0.048 0.000 1.021 585 H CA -0.074 55.906 56.048 -0.114 0.000 1.187 585 H CB 0.444 30.144 29.762 -0.104 0.000 1.505 585 H HN 0.024 nan 8.280 nan 0.000 0.530 586 S N 1.358 117.083 115.700 0.041 0.000 2.568 586 S HA 0.040 4.516 4.470 0.010 0.000 0.282 586 S C 1.610 176.229 174.600 0.033 0.000 1.338 586 S CA 0.193 58.429 58.200 0.060 0.000 1.045 586 S CB 0.854 64.122 63.200 0.114 0.000 0.873 586 S HN 0.492 nan 8.310 nan 0.000 0.516 587 S N 5.037 120.736 115.700 -0.001 0.000 2.341 587 S HA -0.041 4.435 4.470 0.010 0.000 0.216 587 S C 1.548 176.098 174.600 -0.084 0.000 1.034 587 S CA 0.521 58.709 58.200 -0.021 0.000 0.964 587 S CB -0.612 62.573 63.200 -0.024 0.000 0.882 587 S HN 0.850 nan 8.310 nan 0.000 0.469 588 K N 0.900 121.168 120.400 -0.220 0.000 2.211 588 K HA -0.069 4.257 4.320 0.010 0.000 0.204 588 K C 0.856 177.131 176.600 -0.542 0.000 1.047 588 K CA 1.406 57.409 56.287 -0.473 0.000 0.935 588 K CB -0.309 31.707 32.500 -0.808 0.000 0.728 588 K HN 0.555 nan 8.250 nan 0.000 0.452 589 H N -0.285 118.776 119.070 -0.015 0.000 2.649 589 H HA 0.137 4.699 4.556 0.010 0.000 0.258 589 H C 0.868 176.248 175.328 0.086 0.000 1.165 589 H CA -0.177 55.883 56.048 0.019 0.000 1.006 589 H CB 0.515 30.232 29.762 -0.075 0.000 1.743 589 H HN 0.309 nan 8.280 nan 0.000 0.609 590 E N 1.731 122.031 120.200 0.168 0.000 2.085 590 E HA -0.189 4.167 4.350 0.010 0.000 0.194 590 E C 2.124 178.871 176.600 0.245 0.000 0.994 590 E CA 0.817 57.328 56.400 0.185 0.000 0.801 590 E CB 0.277 30.105 29.700 0.212 0.000 0.743 590 E HN 0.280 nan 8.360 nan 0.000 0.453 591 R N 0.138 120.777 120.500 0.231 0.000 2.092 591 R HA -0.143 4.203 4.340 0.010 0.000 0.231 591 R C 2.528 178.738 176.300 -0.151 0.000 1.119 591 R CA 0.949 57.127 56.100 0.130 0.000 0.970 591 R CB -0.217 30.126 30.300 0.071 0.000 0.864 591 R HN 0.214 nan 8.270 nan 0.000 0.440 592 L N 0.311 121.557 121.223 0.038 0.000 2.131 592 L HA -0.196 4.150 4.340 0.010 0.000 0.210 592 L C 1.898 178.899 176.870 0.219 0.000 1.092 592 L CA 1.655 56.605 54.840 0.183 0.000 0.759 592 L CB -0.674 41.630 42.059 0.408 0.000 0.903 592 L HN 0.222 nan 8.230 nan 0.000 0.435 593 Y N -1.017 119.316 120.300 0.055 0.000 2.181 593 Y HA -0.297 4.260 4.550 0.010 0.000 0.288 593 Y C 2.122 177.947 175.900 -0.126 0.000 1.146 593 Y CA 1.956 60.047 58.100 -0.015 0.000 1.164 593 Y CB -0.578 37.720 38.460 -0.270 0.000 0.982 593 Y HN 0.275 nan 8.280 nan 0.000 0.515 594 Y N -1.440 118.836 120.300 -0.040 0.000 2.293 594 Y HA -0.244 4.312 4.550 0.010 0.000 0.291 594 Y C 2.180 178.183 175.900 0.172 0.000 1.137 594 Y CA 1.532 59.595 58.100 -0.060 0.000 1.202 594 Y CB -0.925 37.436 38.460 -0.165 0.000 0.990 594 Y HN 0.140 nan 8.280 nan 0.000 0.537 595 Y N -0.166 120.238 120.300 0.173 0.000 2.070 595 Y HA -0.253 4.303 4.550 0.010 0.000 0.280 595 Y C 2.369 178.249 175.900 -0.033 0.000 1.148 595 Y CA 0.900 58.967 58.100 -0.055 0.000 1.125 595 Y CB -1.228 37.209 38.460 -0.040 0.000 0.975 595 Y HN 0.076 nan 8.280 nan 0.000 0.492 596 L N -0.240 121.051 121.223 0.114 0.000 2.046 596 L HA -0.243 4.103 4.340 0.010 0.000 0.208 596 L C 2.484 179.232 176.870 -0.202 0.000 1.077 596 L CA 1.772 56.553 54.840 -0.099 0.000 0.747 596 L CB -0.625 41.256 42.059 -0.297 0.000 0.896 596 L HN 0.131 nan 8.230 nan 0.000 0.432 597 K N 0.501 120.778 120.400 -0.204 0.000 2.063 597 K HA -0.244 4.082 4.320 0.010 0.000 0.208 597 K C 2.146 178.771 176.600 0.041 0.000 1.048 597 K CA 1.378 57.607 56.287 -0.096 0.000 0.928 597 K CB -0.157 32.144 32.500 -0.333 0.000 0.713 597 K HN 0.071 nan 8.250 nan 0.000 0.442 598 L N 1.110 122.401 121.223 0.112 0.000 2.042 598 L HA -0.143 4.204 4.340 0.010 0.000 0.210 598 L C 1.890 178.847 176.870 0.145 0.000 1.076 598 L CA 1.605 56.537 54.840 0.154 0.000 0.749 598 L CB -0.225 41.968 42.059 0.223 0.000 0.893 598 L HN 0.250 nan 8.230 nan 0.000 0.432 599 I N -1.493 119.176 120.570 0.165 0.000 2.193 599 I HA -0.271 3.905 4.170 0.010 0.000 0.240 599 I C 2.687 178.864 176.117 0.099 0.000 1.084 599 I CA 1.451 62.871 61.300 0.200 0.000 1.365 599 I CB -0.481 37.571 38.000 0.087 0.000 1.064 599 I HN 0.335 nan 8.210 nan 0.000 0.410 600 S N 0.605 116.378 115.700 0.121 0.000 2.365 600 S HA -0.267 4.210 4.470 0.010 0.000 0.225 600 S C 1.763 176.475 174.600 0.187 0.000 1.039 600 S CA 2.195 60.523 58.200 0.212 0.000 1.033 600 S CB -0.392 62.908 63.200 0.166 0.000 0.887 600 S HN 0.377 nan 8.310 nan 0.000 0.447 601 D N 0.522 120.994 120.400 0.120 0.000 2.144 601 D HA -0.031 4.615 4.640 0.010 0.000 0.199 601 D C 2.280 178.613 176.300 0.055 0.000 0.984 601 D CA 0.940 54.989 54.000 0.083 0.000 0.834 601 D CB -0.296 40.544 40.800 0.067 0.000 0.955 601 D HN 0.433 nan 8.370 nan 0.000 0.465 602 R N 0.412 120.931 120.500 0.032 0.000 2.090 602 R HA 0.098 4.444 4.340 0.010 0.000 0.228 602 R C 2.225 178.514 176.300 -0.019 0.000 1.110 602 R CA 1.046 57.123 56.100 -0.039 0.000 0.973 602 R CB -0.139 30.052 30.300 -0.182 0.000 0.869 602 R HN 0.076 nan 8.270 nan 0.000 0.440 603 A N 0.658 123.482 122.820 0.007 0.000 1.969 603 A HA -0.128 4.198 4.320 0.010 0.000 0.218 603 A C 1.952 179.592 177.584 0.094 0.000 1.169 603 A CA 1.717 53.705 52.037 -0.082 0.000 0.635 603 A CB -0.295 18.320 19.000 -0.641 0.000 0.810 603 A HN 0.389 nan 8.150 nan 0.000 0.445 604 S N -2.175 113.622 115.700 0.162 0.000 2.605 604 S HA 0.398 4.875 4.470 0.010 0.000 0.217 604 S C 1.383 176.041 174.600 0.096 0.000 0.958 604 S CA 0.999 59.288 58.200 0.147 0.000 0.919 604 S CB -0.208 63.047 63.200 0.093 0.000 0.780 604 S HN 1.850 nan 8.310 nan 0.000 0.507 605 G N 1.492 110.340 108.800 0.079 0.000 2.184 605 G HA2 -0.317 3.650 3.960 0.010 0.000 0.264 605 G HA3 -0.317 3.650 3.960 0.010 0.000 0.264 605 G C 0.820 175.761 174.900 0.068 0.000 0.975 605 G CA 0.465 45.610 45.100 0.076 0.000 0.642 605 G HN 0.465 nan 8.290 nan 0.000 0.536 606 E N -0.362 119.874 120.200 0.060 0.000 2.097 606 E HA -0.039 4.317 4.350 0.010 0.000 0.196 606 E C 1.359 177.992 176.600 0.056 0.000 1.000 606 E CA 1.046 57.480 56.400 0.056 0.000 0.804 606 E CB -0.005 29.725 29.700 0.051 0.000 0.740 606 E HN 0.645 nan 8.360 nan 0.000 0.454 607 L N 0.949 122.196 121.223 0.040 0.000 2.370 607 L HA 0.356 4.702 4.340 0.010 0.000 0.266 607 L C -2.368 174.517 176.870 0.025 0.000 1.002 607 L CA -2.176 52.678 54.840 0.024 0.000 0.818 607 L CB 2.459 44.496 42.059 -0.036 0.000 1.325 607 L HN -0.139 nan 8.230 nan 0.000 0.418 608 P HA 0.185 nan 4.420 nan 0.000 0.281 608 P C -0.609 176.756 177.300 0.108 0.000 1.249 608 P CA -0.358 62.825 63.100 0.138 0.000 0.810 608 P CB 1.137 33.017 31.700 0.300 0.000 1.008 609 T N -1.779 112.818 114.554 0.073 0.000 2.788 609 T HA 0.098 4.454 4.350 0.010 0.000 0.287 609 T C 1.409 176.200 174.700 0.152 0.000 1.007 609 T CA -0.008 62.102 62.100 0.017 0.000 1.005 609 T CB -0.720 68.114 68.868 -0.057 0.000 1.012 609 T HN 0.331 nan 8.240 nan 0.000 0.530 610 T N 1.148 115.734 114.554 0.054 0.000 2.759 610 T HA -0.063 4.293 4.350 0.010 0.000 0.269 610 T C 2.376 176.794 174.700 -0.469 0.000 1.042 610 T CA 1.380 63.355 62.100 -0.208 0.000 1.140 610 T CB -0.857 67.784 68.868 -0.377 0.000 0.864 610 T HN 0.784 nan 8.240 nan 0.000 0.455 611 A N 1.740 124.399 122.820 -0.269 0.000 1.883 611 A HA -0.147 4.179 4.320 0.010 0.000 0.217 611 A C 2.205 179.771 177.584 -0.031 0.000 1.186 611 A CA 2.026 53.960 52.037 -0.172 0.000 0.624 611 A CB -0.528 18.431 19.000 -0.068 0.000 0.822 611 A HN 0.336 nan 8.150 nan 0.000 0.444 612 K N -0.551 119.871 120.400 0.037 0.000 2.002 612 K HA -0.128 4.198 4.320 0.010 0.000 0.209 612 K C 1.664 178.353 176.600 0.148 0.000 1.048 612 K CA 1.917 58.259 56.287 0.091 0.000 0.930 612 K CB -0.868 31.707 32.500 0.126 0.000 0.714 612 K HN 0.378 nan 8.250 nan 0.000 0.438 613 F N 0.070 120.060 119.950 0.066 0.000 2.126 613 F HA -0.180 4.353 4.527 0.010 0.000 0.299 613 F C 1.656 177.587 175.800 0.219 0.000 1.096 613 F CA 1.400 59.471 58.000 0.118 0.000 1.255 613 F CB -0.183 38.841 39.000 0.040 0.000 0.997 613 F HN 0.001 nan 8.300 nan 0.000 0.479 614 F N 0.562 120.544 119.950 0.054 0.000 2.171 614 F HA -0.126 4.407 4.527 0.010 0.000 0.300 614 F C 2.609 178.353 175.800 -0.093 0.000 1.090 614 F CA 1.392 59.356 58.000 -0.061 0.000 1.293 614 F CB -1.506 37.438 39.000 -0.094 0.000 1.013 614 F HN -0.013 nan 8.300 nan 0.000 0.486 615 R N 0.547 121.100 120.500 0.088 0.000 2.061 615 R HA -0.153 4.193 4.340 0.010 0.000 0.230 615 R C 2.136 178.362 176.300 -0.124 0.000 1.140 615 R CA 1.584 57.644 56.100 -0.067 0.000 0.940 615 R CB -0.284 29.956 30.300 -0.101 0.000 0.839 615 R HN 0.112 nan 8.270 nan 0.000 0.429 616 N N 0.492 119.129 118.700 -0.106 0.000 2.049 616 N HA -0.261 4.486 4.740 0.010 0.000 0.198 616 N C 1.519 176.924 175.510 -0.175 0.000 1.030 616 N CA 1.750 54.708 53.050 -0.153 0.000 0.870 616 N CB -0.691 37.694 38.487 -0.169 0.000 1.045 616 N HN 0.212 nan 8.380 nan 0.000 0.434 617 F N 1.562 121.313 119.950 -0.332 0.000 2.095 617 F HA -0.184 4.349 4.527 0.010 0.000 0.298 617 F C 2.241 177.905 175.800 -0.226 0.000 1.104 617 F CA 1.110 58.932 58.000 -0.296 0.000 1.232 617 F CB -0.368 38.443 39.000 -0.316 0.000 0.987 617 F HN -0.175 nan 8.300 nan 0.000 0.475 618 V N 0.624 120.517 119.914 -0.035 0.000 2.407 618 V HA -0.305 3.822 4.120 0.010 0.000 0.248 618 V C 2.419 178.199 176.094 -0.524 0.000 1.055 618 V CA 1.875 64.032 62.300 -0.238 0.000 1.049 618 V CB -0.625 31.038 31.823 -0.267 0.000 0.662 618 V HN 0.390 nan 8.190 nan 0.000 0.455 619 L N -0.940 119.989 121.223 -0.491 0.000 2.156 619 L HA -0.141 4.205 4.340 0.010 0.000 0.208 619 L C 2.267 178.987 176.870 -0.251 0.000 1.095 619 L CA 1.343 55.865 54.840 -0.530 0.000 0.770 619 L CB -0.269 41.606 42.059 -0.307 0.000 0.914 619 L HN 0.342 nan 8.230 nan 0.000 0.439 620 Q N -1.785 117.883 119.800 -0.220 0.000 2.280 620 Q HA 0.044 4.390 4.340 0.010 0.000 0.201 620 Q C 0.334 176.218 176.000 -0.193 0.000 0.890 620 Q CA -0.147 55.558 55.803 -0.164 0.000 0.947 620 Q CB 0.284 28.910 28.738 -0.186 0.000 1.081 620 Q HN 0.314 nan 8.270 nan 0.000 0.502 621 H N 0.590 119.470 119.070 -0.316 0.000 2.764 621 H HA 0.023 4.585 4.556 0.010 0.000 0.341 621 H C -1.793 173.464 175.328 -0.118 0.000 1.072 621 H CA -1.557 54.306 56.048 -0.308 0.000 1.444 621 H CB 1.439 31.018 29.762 -0.305 0.000 1.458 621 H HN -0.025 nan 8.280 nan 0.000 0.572 622 P HA -0.160 nan 4.420 nan 0.000 0.216 622 P C 0.544 177.812 177.300 -0.054 0.000 1.157 622 P CA 1.378 64.350 63.100 -0.215 0.000 0.880 622 P CB 0.299 31.826 31.700 -0.288 0.000 0.791 623 D N -3.224 117.209 120.400 0.054 0.000 2.363 623 D HA -0.054 4.592 4.640 0.010 0.000 0.226 623 D C 0.354 176.755 176.300 0.169 0.000 1.020 623 D CA 0.126 54.227 54.000 0.169 0.000 0.892 623 D CB -0.858 40.097 40.800 0.258 0.000 0.900 623 D HN 0.205 nan 8.370 nan 0.000 0.531 624 Y N 1.807 122.130 120.300 0.040 0.000 2.526 624 Y HA 0.051 4.607 4.550 0.010 0.000 0.330 624 Y C 0.764 176.577 175.900 -0.144 0.000 1.156 624 Y CA -0.245 57.805 58.100 -0.083 0.000 1.419 624 Y CB 0.714 39.078 38.460 -0.160 0.000 1.250 624 Y HN -0.341 nan 8.280 nan 0.000 0.540 625 K N 5.699 125.683 120.400 -0.695 0.000 2.500 625 K HA 0.076 4.402 4.320 0.010 0.000 0.206 625 K C 0.026 176.291 176.600 -0.559 0.000 1.034 625 K CA 0.170 56.177 56.287 -0.466 0.000 1.179 625 K CB -0.738 31.631 32.500 -0.217 0.000 0.884 625 K HN 0.938 nan 8.250 nan 0.000 0.493 626 H N 0.498 118.880 119.070 -1.146 0.000 2.884 626 H HA -0.169 4.393 4.556 0.010 0.000 0.289 626 H C -0.062 175.114 175.328 -0.254 0.000 1.142 626 H CA 1.362 57.053 56.048 -0.595 0.000 1.158 626 H CB -1.156 28.504 29.762 -0.170 0.000 1.325 626 H HN 0.490 nan 8.280 nan 0.000 0.366 627 D N -1.720 118.528 120.400 -0.254 0.000 2.503 627 D HA 0.168 4.814 4.640 0.010 0.000 0.218 627 D C 0.549 177.017 176.300 0.280 0.000 1.183 627 D CA 0.377 54.409 54.000 0.055 0.000 0.827 627 D CB 0.380 41.189 40.800 0.015 0.000 1.034 627 D HN 0.106 nan 8.370 nan 0.000 0.510 628 S N -0.662 115.323 115.700 0.474 0.000 3.228 628 S HA -0.149 4.327 4.470 0.010 0.000 0.282 628 S C 0.197 175.058 174.600 0.436 0.000 1.286 628 S CA 0.443 59.009 58.200 0.611 0.000 1.066 628 S CB -1.216 62.347 63.200 0.605 0.000 1.277 628 S HN 0.411 nan 8.310 nan 0.000 0.661 629 K N 0.763 121.295 120.400 0.220 0.000 2.156 629 K HA 0.514 4.841 4.320 0.010 0.000 0.271 629 K C -0.025 176.563 176.600 -0.019 0.000 0.995 629 K CA -0.361 55.844 56.287 -0.137 0.000 0.890 629 K CB 1.109 33.445 32.500 -0.273 0.000 1.073 629 K HN 0.287 nan 8.250 nan 0.000 0.454 630 I N 2.968 123.453 120.570 -0.141 0.000 2.287 630 I HA -0.008 4.169 4.170 0.010 0.000 0.290 630 I C 0.766 176.798 176.117 -0.141 0.000 1.069 630 I CA -0.227 61.002 61.300 -0.119 0.000 1.237 630 I CB 0.886 38.795 38.000 -0.151 0.000 1.418 630 I HN 0.564 nan 8.210 nan 0.000 0.481 631 S N 5.317 120.961 115.700 -0.094 0.000 2.603 631 S HA 0.250 4.726 4.470 0.010 0.000 0.268 631 S C 1.156 175.719 174.600 -0.060 0.000 1.317 631 S CA -0.763 57.392 58.200 -0.075 0.000 1.012 631 S CB 1.384 64.562 63.200 -0.036 0.000 0.926 631 S HN 0.565 nan 8.310 nan 0.000 0.539 632 K N 0.806 121.188 120.400 -0.029 0.000 2.163 632 K HA -0.221 4.105 4.320 0.010 0.000 0.210 632 K C 2.373 178.995 176.600 0.037 0.000 1.048 632 K CA 1.957 58.248 56.287 0.007 0.000 0.928 632 K CB -0.549 31.964 32.500 0.021 0.000 0.716 632 K HN 0.734 nan 8.250 nan 0.000 0.459 633 S N 0.669 116.388 115.700 0.031 0.000 2.387 633 S HA -0.020 4.456 4.470 0.010 0.000 0.221 633 S C 2.016 176.648 174.600 0.054 0.000 1.041 633 S CA 0.276 58.530 58.200 0.089 0.000 0.959 633 S CB -0.149 63.107 63.200 0.092 0.000 0.843 633 S HN 0.229 nan 8.310 nan 0.000 0.488 634 I N 2.478 122.962 120.570 -0.143 0.000 2.194 634 I HA -0.226 3.950 4.170 0.010 0.000 0.246 634 I C 2.649 178.663 176.117 -0.171 0.000 1.093 634 I CA 1.860 62.905 61.300 -0.424 0.000 1.355 634 I CB -0.750 37.023 38.000 -0.379 0.000 1.046 634 I HN 0.437 nan 8.210 nan 0.000 0.413 635 N N 0.501 119.126 118.700 -0.126 0.000 2.120 635 N HA -0.281 4.465 4.740 0.010 0.000 0.188 635 N C 1.994 177.440 175.510 -0.106 0.000 1.024 635 N CA 1.395 54.338 53.050 -0.177 0.000 0.852 635 N CB -0.371 37.991 38.487 -0.209 0.000 1.003 635 N HN 0.388 nan 8.380 nan 0.000 0.424 636 Y N 1.158 121.416 120.300 -0.069 0.000 2.097 636 Y HA -0.229 4.327 4.550 0.010 0.000 0.282 636 Y C 1.645 177.607 175.900 0.104 0.000 1.152 636 Y CA 2.258 60.380 58.100 0.036 0.000 1.136 636 Y CB -0.465 38.041 38.460 0.076 0.000 0.975 636 Y HN 0.160 nan 8.280 nan 0.000 0.498 637 D N 0.117 120.577 120.400 0.101 0.000 2.117 637 D HA -0.169 4.477 4.640 0.010 0.000 0.198 637 D C 2.220 178.464 176.300 -0.093 0.000 0.982 637 D CA 1.265 55.336 54.000 0.118 0.000 0.828 637 D CB -0.735 40.367 40.800 0.503 0.000 0.967 637 D HN 0.390 nan 8.370 nan 0.000 0.464 638 L N 1.041 122.106 121.223 -0.263 0.000 1.997 638 L HA -0.189 4.157 4.340 0.010 0.000 0.216 638 L C 2.124 178.603 176.870 -0.651 0.000 1.074 638 L CA 1.671 55.956 54.840 -0.925 0.000 0.763 638 L CB -0.764 40.854 42.059 -0.735 0.000 0.890 638 L HN 0.018 nan 8.230 nan 0.000 0.434 639 L N -1.424 119.576 121.223 -0.372 0.000 2.291 639 L HA -0.091 4.255 4.340 0.010 0.000 0.214 639 L C 2.358 179.258 176.870 0.050 0.000 1.120 639 L CA 0.747 55.492 54.840 -0.159 0.000 0.799 639 L CB -0.527 41.460 42.059 -0.121 0.000 0.925 639 L HN 0.230 nan 8.230 nan 0.000 0.446 640 S N -0.600 115.031 115.700 -0.115 0.000 2.355 640 S HA -0.152 4.324 4.470 0.010 0.000 0.222 640 S C 2.048 176.532 174.600 -0.193 0.000 1.031 640 S CA 1.728 59.774 58.200 -0.257 0.000 0.993 640 S CB -0.198 62.779 63.200 -0.370 0.000 0.859 640 S HN 0.409 nan 8.310 nan 0.000 0.453 641 T N 1.552 115.983 114.554 -0.205 0.000 2.665 641 T HA -0.176 4.180 4.350 0.010 0.000 0.268 641 T C 2.024 176.637 174.700 -0.144 0.000 1.035 641 T CA 1.543 63.548 62.100 -0.159 0.000 1.151 641 T CB -0.690 68.018 68.868 -0.267 0.000 0.862 641 T HN 0.447 nan 8.240 nan 0.000 0.438 642 C N 1.269 120.450 119.300 -0.198 0.000 2.429 642 C HA -0.085 4.382 4.460 0.010 0.000 0.277 642 C C 2.674 177.656 174.990 -0.014 0.000 1.262 642 C CA 0.623 59.575 59.018 -0.110 0.000 1.733 642 C CB -1.058 26.620 27.740 -0.104 0.000 2.010 642 C HN 0.626 nan 8.230 nan 0.000 0.483 643 D N 0.357 120.759 120.400 0.004 0.000 2.097 643 D HA -0.131 4.515 4.640 0.010 0.000 0.195 643 D C 2.406 178.776 176.300 0.116 0.000 0.989 643 D CA 1.374 55.411 54.000 0.060 0.000 0.827 643 D CB -0.251 40.464 40.800 -0.142 0.000 0.966 643 D HN 0.399 nan 8.370 nan 0.000 0.456 644 R N -0.364 120.139 120.500 0.006 0.000 2.081 644 R HA -0.065 4.281 4.340 0.010 0.000 0.235 644 R C 2.641 178.977 176.300 0.059 0.000 1.131 644 R CA 0.890 57.010 56.100 0.033 0.000 0.960 644 R CB -0.407 29.889 30.300 -0.006 0.000 0.856 644 R HN 0.288 nan 8.270 nan 0.000 0.436 645 L N 0.016 121.249 121.223 0.017 0.000 1.989 645 L HA -0.211 4.135 4.340 0.010 0.000 0.211 645 L C 2.364 179.242 176.870 0.013 0.000 1.071 645 L CA 1.624 56.470 54.840 0.010 0.000 0.749 645 L CB -0.772 41.253 42.059 -0.057 0.000 0.890 645 L HN 0.244 nan 8.230 nan 0.000 0.431 646 T N -2.050 112.497 114.554 -0.012 0.000 2.822 646 T HA -0.250 4.106 4.350 0.010 0.000 0.270 646 T C 1.191 175.734 174.700 -0.261 0.000 1.064 646 T CA 1.578 63.603 62.100 -0.125 0.000 1.131 646 T CB -0.377 68.388 68.868 -0.170 0.000 0.858 646 T HN 0.441 nan 8.240 nan 0.000 0.483 647 H N -0.036 119.037 119.070 0.005 0.000 2.520 647 H HA 0.474 5.036 4.556 0.010 0.000 0.284 647 H C 0.532 175.851 175.328 -0.014 0.000 1.037 647 H CA -0.303 55.743 56.048 -0.005 0.000 1.168 647 H CB -0.159 29.592 29.762 -0.019 0.000 1.497 647 H HN 0.088 nan 8.280 nan 0.000 0.547 648 L N 1.090 122.340 121.223 0.046 0.000 3.608 648 L HA -0.214 4.132 4.340 0.010 0.000 0.422 648 L C -0.600 176.282 176.870 0.020 0.000 1.260 648 L CA 0.287 55.135 54.840 0.012 0.000 0.889 648 L CB -1.094 40.952 42.059 -0.021 0.000 1.821 648 L HN 0.394 nan 8.230 nan 0.000 0.884 649 D N 0.317 120.740 120.400 0.038 0.000 2.443 649 D HA 0.203 4.849 4.640 0.010 0.000 0.221 649 D C 0.588 176.903 176.300 0.024 0.000 1.097 649 D CA -0.260 53.755 54.000 0.026 0.000 0.865 649 D CB 1.156 41.972 40.800 0.027 0.000 1.034 649 D HN 0.113 nan 8.370 nan 0.000 0.511 650 D N 1.487 121.897 120.400 0.017 0.000 2.328 650 D HA -0.082 4.564 4.640 0.010 0.000 0.221 650 D C 1.798 178.115 176.300 0.029 0.000 1.072 650 D CA 0.280 54.296 54.000 0.027 0.000 0.850 650 D CB 0.270 41.082 40.800 0.020 0.000 0.922 650 D HN 0.422 nan 8.370 nan 0.000 0.516 651 S N -0.156 115.556 115.700 0.020 0.000 2.407 651 S HA -0.187 4.289 4.470 0.010 0.000 0.235 651 S C 1.589 176.207 174.600 0.029 0.000 1.036 651 S CA 0.929 59.140 58.200 0.018 0.000 1.013 651 S CB -0.134 63.071 63.200 0.008 0.000 0.820 651 S HN 0.134 nan 8.310 nan 0.000 0.476 652 K N 0.491 120.917 120.400 0.043 0.000 2.437 652 K HA 0.267 4.593 4.320 0.010 0.000 0.205 652 K C 1.047 177.693 176.600 0.077 0.000 1.026 652 K CA 0.380 56.702 56.287 0.059 0.000 1.153 652 K CB 0.088 32.630 32.500 0.071 0.000 0.863 652 K HN 0.571 nan 8.250 nan 0.000 0.502 653 G N 2.095 110.938 108.800 0.072 0.000 2.168 653 G HA2 -0.313 3.653 3.960 0.010 0.000 0.257 653 G HA3 -0.313 3.653 3.960 0.010 0.000 0.257 653 G C 0.542 175.522 174.900 0.133 0.000 0.997 653 G CA 0.875 46.028 45.100 0.088 0.000 0.708 653 G HN 0.485 nan 8.290 nan 0.000 0.520 654 E N -1.114 119.172 120.200 0.144 0.000 2.190 654 E HA 0.193 4.549 4.350 0.010 0.000 0.191 654 E C 2.438 179.138 176.600 0.168 0.000 0.978 654 E CA 0.676 57.208 56.400 0.220 0.000 0.839 654 E CB 0.016 29.849 29.700 0.222 0.000 0.787 654 E HN 0.404 nan 8.360 nan 0.000 0.473 655 L N 0.882 122.167 121.223 0.103 0.000 2.093 655 L HA -0.132 4.214 4.340 0.010 0.000 0.208 655 L C 2.171 179.093 176.870 0.088 0.000 1.085 655 L CA 1.673 56.563 54.840 0.084 0.000 0.755 655 L CB -0.359 41.725 42.059 0.042 0.000 0.904 655 L HN 0.050 nan 8.230 nan 0.000 0.435 656 T N -1.872 112.736 114.554 0.090 0.000 2.777 656 T HA -0.161 4.195 4.350 0.010 0.000 0.266 656 T C 2.080 176.859 174.700 0.131 0.000 1.040 656 T CA 1.439 63.590 62.100 0.085 0.000 1.141 656 T CB -0.187 68.724 68.868 0.071 0.000 0.868 656 T HN 0.419 nan 8.240 nan 0.000 0.444 657 S N 0.235 116.055 115.700 0.200 0.000 2.399 657 S HA -0.081 4.395 4.470 0.010 0.000 0.231 657 S C 1.684 176.524 174.600 0.400 0.000 1.022 657 S CA 0.839 59.224 58.200 0.307 0.000 0.983 657 S CB -0.401 63.043 63.200 0.407 0.000 0.803 657 S HN 0.449 nan 8.310 nan 0.000 0.480 658 F N 1.590 121.545 119.950 0.008 0.000 2.179 658 F HA 0.347 4.880 4.527 0.010 0.000 0.292 658 F C 1.561 177.299 175.800 -0.103 0.000 1.089 658 F CA 0.961 58.787 58.000 -0.290 0.000 1.295 658 F CB -0.391 38.143 39.000 -0.777 0.000 1.041 658 F HN 0.158 nan 8.300 nan 0.000 0.487 659 L N -0.156 120.990 121.223 -0.128 0.000 2.567 659 L HA 0.321 4.667 4.340 0.010 0.000 0.225 659 L C 0.889 177.726 176.870 -0.055 0.000 1.119 659 L CA 0.272 54.989 54.840 -0.205 0.000 0.871 659 L CB -1.006 40.964 42.059 -0.149 0.000 1.036 659 L HN 0.290 nan 8.230 nan 0.000 0.459 660 G N -0.239 108.571 108.800 0.017 0.000 2.785 660 G HA2 -0.191 3.775 3.960 0.010 0.000 0.685 660 G HA3 -0.191 3.775 3.960 0.010 0.000 0.685 660 G C 0.742 175.669 174.900 0.045 0.000 1.480 660 G CA -0.251 44.878 45.100 0.049 0.000 0.915 660 G HN 0.193 nan 8.290 nan 0.000 0.576 661 A N 0.177 123.030 122.820 0.056 0.000 1.873 661 A HA -0.081 4.245 4.320 0.010 0.000 0.218 661 A C 2.191 179.805 177.584 0.048 0.000 1.193 661 A CA 2.525 54.591 52.037 0.049 0.000 0.629 661 A CB -0.544 18.487 19.000 0.052 0.000 0.826 661 A HN 1.094 nan 8.150 nan 0.000 0.447 662 E N -0.506 119.738 120.200 0.075 0.000 2.051 662 E HA -0.173 4.183 4.350 0.010 0.000 0.192 662 E C 1.953 178.604 176.600 0.084 0.000 0.991 662 E CA 1.412 57.874 56.400 0.104 0.000 0.799 662 E CB -0.193 29.605 29.700 0.163 0.000 0.748 662 E HN 0.680 nan 8.360 nan 0.000 0.449 663 I N 0.681 121.300 120.570 0.082 0.000 2.286 663 I HA -0.200 3.977 4.170 0.010 0.000 0.245 663 I C 2.564 178.639 176.117 -0.070 0.000 1.104 663 I CA 0.774 62.093 61.300 0.031 0.000 1.397 663 I CB -0.272 37.778 38.000 0.084 0.000 1.072 663 I HN 0.142 nan 8.210 nan 0.000 0.417 664 A N 0.754 123.545 122.820 -0.048 0.000 1.865 664 A HA -0.226 4.100 4.320 0.010 0.000 0.217 664 A C 2.217 179.746 177.584 -0.092 0.000 1.191 664 A CA 1.690 53.684 52.037 -0.072 0.000 0.623 664 A CB -0.527 18.459 19.000 -0.022 0.000 0.826 664 A HN 0.322 nan 8.150 nan 0.000 0.444 665 E N -1.039 119.128 120.200 -0.055 0.000 2.085 665 E HA -0.228 4.128 4.350 0.010 0.000 0.194 665 E C 1.807 178.320 176.600 -0.145 0.000 0.994 665 E CA 1.673 58.031 56.400 -0.071 0.000 0.801 665 E CB -0.742 28.944 29.700 -0.024 0.000 0.743 665 E HN 0.817 nan 8.360 nan 0.000 0.453 666 Y N 1.666 121.805 120.300 -0.268 0.000 2.128 666 Y HA -0.235 4.321 4.550 0.010 0.000 0.284 666 Y C 2.292 177.969 175.900 -0.372 0.000 1.154 666 Y CA 2.018 59.872 58.100 -0.410 0.000 1.149 666 Y CB -0.223 37.754 38.460 -0.805 0.000 0.976 666 Y HN -0.030 nan 8.280 nan 0.000 0.505 667 V N -1.649 117.948 119.914 -0.528 0.000 2.719 667 V HA -0.099 4.027 4.120 0.010 0.000 0.252 667 V C 2.036 177.899 176.094 -0.384 0.000 1.065 667 V CA 1.692 63.653 62.300 -0.564 0.000 1.086 667 V CB -0.588 30.877 31.823 -0.596 0.000 0.700 667 V HN 0.290 nan 8.190 nan 0.000 0.467 668 K N 0.695 120.924 120.400 -0.284 0.000 2.025 668 K HA -0.082 4.244 4.320 0.010 0.000 0.207 668 K C 2.208 178.684 176.600 -0.207 0.000 1.049 668 K CA 1.777 57.951 56.287 -0.189 0.000 0.933 668 K CB -0.200 32.223 32.500 -0.129 0.000 0.714 668 K HN 0.400 nan 8.250 nan 0.000 0.438 669 K N 0.417 120.657 120.400 -0.266 0.000 2.459 669 K HA 0.049 4.375 4.320 0.010 0.000 0.193 669 K C -0.290 176.131 176.600 -0.298 0.000 1.030 669 K CA 0.364 56.507 56.287 -0.240 0.000 1.026 669 K CB 0.252 32.638 32.500 -0.189 0.000 0.809 669 K HN 0.174 nan 8.250 nan 0.000 0.504 670 N N 1.259 119.697 118.700 -0.437 0.000 2.549 670 N HA 0.105 4.851 4.740 0.010 0.000 0.290 670 N C -1.384 173.949 175.510 -0.294 0.000 1.122 670 N CA -0.474 52.338 53.050 -0.397 0.000 0.885 670 N CB 1.779 39.913 38.487 -0.588 0.000 1.455 670 N HN -0.107 nan 8.380 nan 0.000 0.521 671 K N 1.683 121.994 120.400 -0.148 0.000 2.258 671 K HA 0.298 4.624 4.320 0.010 0.000 0.264 671 K C -2.096 174.495 176.600 -0.016 0.000 1.007 671 K CA -1.150 55.096 56.287 -0.067 0.000 0.941 671 K CB 0.451 32.928 32.500 -0.038 0.000 0.966 671 K HN 0.313 nan 8.250 nan 0.000 0.480 672 P HA 0.093 nan 4.420 nan 0.000 0.271 672 P C -0.766 176.576 177.300 0.070 0.000 1.216 672 P CA -0.093 63.060 63.100 0.089 0.000 0.776 672 P CB 1.133 32.909 31.700 0.126 0.000 0.881 673 S N 0.000 115.749 115.700 0.082 0.000 2.498 673 S HA 0.000 4.476 4.470 0.010 0.000 0.327 673 S CA 0.000 58.247 58.200 0.078 0.000 1.107 673 S CB 0.000 63.230 63.200 0.050 0.000 0.593 673 S HN 0.000 nan 8.310 nan 0.000 0.517