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 2fiq_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTLIARHKAG EHIGICSVCS AHPLVIEAAL AFDRNSTRKV LIEATSNQVN DATA SEQUENCE QFGGYTGXTP ADFREFVFAI ADKVGFARER IILGGDHLGP NCWQQENVDA DATA SEQUENCE AXEKSVELVK AYVRAGFSKI HLDASXSCAG DPIPLAPETV AERAAVLCFA DATA SEQUENCE AESVATDCQR EQLSYVIGTE VPVPXXXXXX XXXVHITHVE DAANTLRTHQ DATA SEQUENCE KAFIARGLTE ALTRVIAIVV QPGVEFDHSN IIHYQPQEAQ ALAQWIENTR DATA SEQUENCE XVYEAHSTDY QTRTAYWELV RDHFAILKVG PALTFALREA IFALAQIEQE DATA SEQUENCE LIAPENRSGC LAVIEEVXLD EPQYWKKYYR TGFNDSLLDI RYSLSDRIRY DATA SEQUENCE YWPHSRIKNS VETXXVNLQG VDIPLGXISQ YLPKQFERIQ SGELSAIPHQ DATA SEQUENCE LIXDKIYDVL RAYRYGCA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.004 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 3 T N 0.866 115.420 114.554 -0.001 0.000 2.777 3 T HA -0.100 4.250 4.350 0.000 0.000 0.266 3 T C 1.804 176.508 174.700 0.007 0.000 1.040 3 T CA 1.246 63.347 62.100 0.001 0.000 1.141 3 T CB -0.174 68.695 68.868 0.000 0.000 0.868 3 T HN 0.201 nan 8.240 nan 0.000 0.444 4 L N 0.082 121.311 121.223 0.009 0.000 2.017 4 L HA -0.015 4.325 4.340 0.000 0.000 0.208 4 L C 2.441 179.327 176.870 0.027 0.000 1.073 4 L CA 1.419 56.270 54.840 0.018 0.000 0.745 4 L CB -0.414 41.655 42.059 0.016 0.000 0.894 4 L HN 0.162 nan 8.230 nan 0.000 0.432 5 I N 0.531 121.104 120.570 0.005 0.000 2.226 5 I HA -0.228 3.942 4.170 0.000 0.000 0.245 5 I C 2.858 178.988 176.117 0.022 0.000 1.100 5 I CA 1.470 62.766 61.300 -0.007 0.000 1.374 5 I CB -1.973 36.002 38.000 -0.041 0.000 1.057 5 I HN 0.351 nan 8.210 nan 0.000 0.413 6 A N 0.913 123.738 122.820 0.008 0.000 1.933 6 A HA -0.202 4.118 4.320 0.000 0.000 0.218 6 A C 2.463 180.056 177.584 0.015 0.000 1.175 6 A CA 1.305 53.345 52.037 0.004 0.000 0.628 6 A CB -0.522 18.476 19.000 -0.005 0.000 0.814 6 A HN 0.351 nan 8.150 nan 0.000 0.444 7 R N -1.750 118.766 120.500 0.026 0.000 2.092 7 R HA -0.144 4.196 4.340 0.000 0.000 0.231 7 R C 2.216 178.530 176.300 0.023 0.000 1.119 7 R CA 1.607 57.718 56.100 0.019 0.000 0.970 7 R CB -0.576 29.736 30.300 0.020 0.000 0.864 7 R HN 0.834 nan 8.270 nan 0.000 0.440 8 H N 1.228 120.276 119.070 -0.038 0.000 2.293 8 H HA -0.045 4.511 4.556 0.000 0.000 0.300 8 H C 1.830 177.131 175.328 -0.045 0.000 1.082 8 H CA 1.539 57.561 56.048 -0.043 0.000 1.308 8 H CB 0.287 30.015 29.762 -0.056 0.000 1.375 8 H HN -0.147 nan 8.280 nan 0.000 0.495 9 K N 0.381 120.848 120.400 0.112 0.000 2.152 9 K HA -0.039 4.281 4.320 0.000 0.000 0.206 9 K C 2.022 178.594 176.600 -0.046 0.000 1.048 9 K CA 0.996 57.289 56.287 0.010 0.000 0.933 9 K CB -0.494 31.988 32.500 -0.031 0.000 0.721 9 K HN 0.436 nan 8.250 nan 0.000 0.447 10 A N -0.073 122.725 122.820 -0.037 0.000 2.235 10 A HA 0.236 4.556 4.320 0.000 0.000 0.208 10 A C 1.370 178.922 177.584 -0.053 0.000 1.172 10 A CA 1.188 53.200 52.037 -0.042 0.000 0.786 10 A CB -0.225 18.759 19.000 -0.028 0.000 0.804 10 A HN 0.394 nan 8.150 nan 0.000 0.479 11 G N -1.008 107.740 108.800 -0.088 0.000 2.184 11 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 11 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 11 G C -0.019 174.812 174.900 -0.115 0.000 0.995 11 G CA 0.172 45.214 45.100 -0.097 0.000 0.651 11 G HN 0.654 nan 8.290 nan 0.000 0.511 12 E N 0.881 121.009 120.200 -0.119 0.000 2.338 12 E HA 0.282 4.632 4.350 0.000 0.000 0.272 12 E C 0.088 176.600 176.600 -0.147 0.000 1.029 12 E CA -0.754 55.600 56.400 -0.077 0.000 0.872 12 E CB 0.182 29.864 29.700 -0.030 0.000 1.015 12 E HN 0.281 nan 8.360 nan 0.000 0.417 13 H N 6.650 125.631 119.070 -0.148 0.000 3.232 13 H HA 0.211 4.767 4.556 0.000 0.000 0.254 13 H C -0.972 174.307 175.328 -0.082 0.000 1.213 13 H CA 0.361 56.301 56.048 -0.181 0.000 1.503 13 H CB -0.356 29.302 29.762 -0.174 0.000 1.563 13 H HN 0.480 nan 8.280 nan 0.000 0.490 14 I N 4.113 124.580 120.570 -0.172 0.000 2.722 14 I HA 0.468 4.638 4.170 0.000 0.000 0.292 14 I C -0.753 175.384 176.117 0.033 0.000 1.267 14 I CA -0.469 60.825 61.300 -0.009 0.000 1.036 14 I CB 2.060 40.088 38.000 0.046 0.000 1.281 14 I HN 0.621 nan 8.210 nan 0.000 0.423 15 G N 6.132 114.934 108.800 0.004 0.000 2.949 15 G HA2 0.723 4.683 3.960 0.000 0.000 0.285 15 G HA3 0.723 4.683 3.960 0.000 0.000 0.285 15 G C -2.103 172.814 174.900 0.028 0.000 1.395 15 G CA -0.629 44.472 45.100 0.003 0.000 0.901 15 G HN 0.619 nan 8.290 nan 0.000 0.519 16 I N -0.571 120.013 120.570 0.022 0.000 2.619 16 I HA 0.484 4.654 4.170 0.000 0.000 0.292 16 I C -0.616 175.514 176.117 0.021 0.000 1.100 16 I CA -0.828 60.488 61.300 0.027 0.000 1.043 16 I CB 1.726 39.733 38.000 0.012 0.000 1.239 16 I HN 0.652 nan 8.210 nan 0.000 0.420 17 C N 5.825 125.129 119.300 0.007 0.000 2.415 17 C HA 0.543 5.003 4.460 0.000 0.000 0.369 17 C C 0.503 175.419 174.990 -0.124 0.000 1.279 17 C CA -0.136 58.827 59.018 -0.091 0.000 1.886 17 C CB 0.033 27.675 27.740 -0.163 0.000 2.468 17 C HN 0.762 nan 8.230 nan 0.000 0.553 18 S N 5.265 120.873 115.700 -0.154 0.000 2.423 18 S HA 0.464 4.934 4.470 0.000 0.000 0.317 18 S C -0.528 173.981 174.600 -0.151 0.000 1.065 18 S CA -0.493 57.639 58.200 -0.113 0.000 1.111 18 S CB 0.414 63.564 63.200 -0.083 0.000 0.968 18 S HN 0.721 nan 8.310 nan 0.000 0.474 19 V N 6.223 126.071 119.914 -0.110 0.000 2.372 19 V HA 0.189 4.309 4.120 0.000 0.000 0.261 19 V C 0.086 176.170 176.094 -0.017 0.000 1.055 19 V CA -0.573 61.664 62.300 -0.106 0.000 0.930 19 V CB -0.016 31.752 31.823 -0.092 0.000 1.031 19 V HN 1.011 nan 8.190 nan 0.000 0.479 20 C N 4.830 124.117 119.300 -0.021 0.000 2.203 20 C HA 0.614 5.074 4.460 0.000 0.000 0.413 20 C C 0.793 175.829 174.990 0.077 0.000 1.054 20 C CA -0.261 58.784 59.018 0.044 0.000 1.496 20 C CB -1.349 26.410 27.740 0.032 0.000 1.573 20 C HN 0.840 nan 8.230 nan 0.000 0.498 21 S N 0.497 116.272 115.700 0.125 0.000 2.541 21 S HA 0.708 5.178 4.470 0.000 0.000 0.271 21 S C 0.118 174.877 174.600 0.265 0.000 1.133 21 S CA 0.198 58.488 58.200 0.151 0.000 0.876 21 S CB 1.346 64.605 63.200 0.099 0.000 1.105 21 S HN 0.645 nan 8.310 nan 0.000 0.470 22 A N 2.458 125.444 122.820 0.277 0.000 2.390 22 A HA 0.288 4.608 4.320 0.000 0.000 0.232 22 A C 0.499 178.287 177.584 0.340 0.000 1.233 22 A CA -0.036 52.228 52.037 0.378 0.000 0.907 22 A CB -0.279 18.891 19.000 0.282 0.000 0.967 22 A HN 0.863 nan 8.150 nan 0.000 0.512 23 H N 1.896 121.082 119.070 0.194 0.000 2.848 23 H HA 0.117 4.673 4.556 0.000 0.000 0.317 23 H C -1.577 173.849 175.328 0.164 0.000 1.046 23 H CA -1.309 54.832 56.048 0.155 0.000 1.470 23 H CB 1.364 31.153 29.762 0.045 0.000 1.483 23 H HN 0.112 nan 8.280 nan 0.000 0.548 24 P HA -0.172 nan 4.420 nan 0.000 0.216 24 P C 1.701 179.051 177.300 0.084 0.000 1.150 24 P CA 1.007 64.149 63.100 0.070 0.000 0.843 24 P CB 0.433 32.155 31.700 0.038 0.000 0.787 25 L N -1.192 120.203 121.223 0.287 0.000 2.179 25 L HA -0.066 4.274 4.340 0.000 0.000 0.208 25 L C 2.686 179.579 176.870 0.039 0.000 1.096 25 L CA 0.810 55.741 54.840 0.151 0.000 0.779 25 L CB -0.807 41.313 42.059 0.102 0.000 0.922 25 L HN -0.164 nan 8.230 nan 0.000 0.443 26 V N 0.399 120.357 119.914 0.073 0.000 2.295 26 V HA -0.284 3.836 4.120 0.000 0.000 0.246 26 V C 2.333 178.420 176.094 -0.012 0.000 1.049 26 V CA 1.772 64.064 62.300 -0.013 0.000 1.024 26 V CB -0.229 31.596 31.823 0.003 0.000 0.648 26 V HN 0.298 nan 8.190 nan 0.000 0.447 27 I N -0.037 120.536 120.570 0.005 0.000 2.179 27 I HA -0.266 3.904 4.170 0.000 0.000 0.242 27 I C 2.600 178.656 176.117 -0.102 0.000 1.088 27 I CA 1.968 63.226 61.300 -0.070 0.000 1.357 27 I CB -0.373 37.551 38.000 -0.127 0.000 1.051 27 I HN 0.431 nan 8.210 nan 0.000 0.409 28 E N 1.430 121.587 120.200 -0.071 0.000 2.038 28 E HA -0.296 4.054 4.350 0.000 0.000 0.195 28 E C 2.284 178.893 176.600 0.016 0.000 1.000 28 E CA 1.638 58.017 56.400 -0.036 0.000 0.803 28 E CB -0.107 29.604 29.700 0.018 0.000 0.750 28 E HN 0.463 nan 8.360 nan 0.000 0.448 29 A N 1.356 124.191 122.820 0.025 0.000 1.892 29 A HA -0.215 4.105 4.320 0.000 0.000 0.218 29 A C 2.475 180.170 177.584 0.186 0.000 1.188 29 A CA 2.428 54.545 52.037 0.132 0.000 0.631 29 A CB -1.105 17.884 19.000 -0.018 0.000 0.822 29 A HN 0.479 nan 8.150 nan 0.000 0.447 30 A N -0.454 122.381 122.820 0.024 0.000 1.908 30 A HA -0.096 4.224 4.320 0.000 0.000 0.218 30 A C 2.212 179.748 177.584 -0.079 0.000 1.181 30 A CA 1.720 53.742 52.037 -0.025 0.000 0.627 30 A CB -0.621 18.322 19.000 -0.094 0.000 0.818 30 A HN 0.507 nan 8.150 nan 0.000 0.445 31 L N -1.138 119.950 121.223 -0.225 0.000 2.044 31 L HA -0.088 4.252 4.340 0.000 0.000 0.205 31 L C 3.095 179.897 176.870 -0.113 0.000 1.075 31 L CA 0.940 55.453 54.840 -0.545 0.000 0.747 31 L CB -0.641 41.013 42.059 -0.674 0.000 0.903 31 L HN 0.398 nan 8.230 nan 0.000 0.435 32 A N -0.036 122.819 122.820 0.058 0.000 1.940 32 A HA -0.274 4.046 4.320 0.000 0.000 0.219 32 A C 2.190 179.850 177.584 0.126 0.000 1.176 32 A CA 1.528 53.663 52.037 0.164 0.000 0.631 32 A CB -0.886 18.263 19.000 0.249 0.000 0.814 32 A HN 0.405 nan 8.150 nan 0.000 0.446 33 F N 0.546 120.436 119.950 -0.099 0.000 2.216 33 F HA -0.120 4.407 4.527 0.000 0.000 0.300 33 F C 1.008 176.717 175.800 -0.152 0.000 1.085 33 F CA 1.843 59.640 58.000 -0.338 0.000 1.326 33 F CB 0.137 38.942 39.000 -0.325 0.000 1.027 33 F HN 0.211 nan 8.300 nan 0.000 0.497 34 D N -0.842 119.561 120.400 0.006 0.000 2.440 34 D HA 0.068 4.708 4.640 0.000 0.000 0.216 34 D C 2.034 178.430 176.300 0.161 0.000 1.150 34 D CA -0.018 53.990 54.000 0.013 0.000 0.832 34 D CB -0.006 40.887 40.800 0.156 0.000 0.992 34 D HN 0.242 nan 8.370 nan 0.000 0.502 35 R N 0.664 121.266 120.500 0.170 0.000 2.105 35 R HA -0.081 4.259 4.340 0.000 0.000 0.239 35 R C 0.967 177.271 176.300 0.006 0.000 1.135 35 R CA 0.984 57.200 56.100 0.193 0.000 0.967 35 R CB 0.244 30.645 30.300 0.167 0.000 0.861 35 R HN 0.063 nan 8.270 nan 0.000 0.442 36 N N 0.108 118.784 118.700 -0.040 0.000 2.422 36 N HA -0.048 4.692 4.740 0.000 0.000 0.181 36 N C 0.651 176.113 175.510 -0.080 0.000 1.080 36 N CA 0.513 53.522 53.050 -0.069 0.000 0.893 36 N CB 0.376 38.815 38.487 -0.081 0.000 0.973 36 N HN 0.219 nan 8.380 nan 0.000 0.456 37 S N -0.441 115.212 115.700 -0.078 0.000 2.666 37 S HA 0.269 4.739 4.470 0.000 0.000 0.279 37 S C 1.260 175.817 174.600 -0.070 0.000 1.149 37 S CA -0.015 58.143 58.200 -0.071 0.000 1.020 37 S CB 0.908 64.066 63.200 -0.069 0.000 1.127 37 S HN 0.227 nan 8.310 nan 0.000 0.537 38 T N -2.604 111.918 114.554 -0.055 0.000 3.044 38 T HA 0.336 4.686 4.350 0.000 0.000 0.260 38 T C 0.489 175.170 174.700 -0.032 0.000 1.019 38 T CA -0.547 61.516 62.100 -0.062 0.000 0.921 38 T CB -0.298 68.538 68.868 -0.052 0.000 1.053 38 T HN 0.519 nan 8.240 nan 0.000 0.533 39 R N 2.005 122.508 120.500 0.004 0.000 2.679 39 R HA 0.262 4.602 4.340 0.000 0.000 0.268 39 R C 0.082 176.439 176.300 0.095 0.000 1.044 39 R CA -0.241 55.887 56.100 0.047 0.000 1.105 39 R CB 0.435 30.775 30.300 0.066 0.000 0.989 39 R HN 0.155 nan 8.270 nan 0.000 0.447 40 K N 1.656 122.111 120.400 0.092 0.000 2.270 40 K HA 0.180 4.500 4.320 0.000 0.000 0.276 40 K C -0.384 176.310 176.600 0.156 0.000 1.023 40 K CA -0.272 56.096 56.287 0.135 0.000 0.955 40 K CB 1.274 33.822 32.500 0.078 0.000 0.975 40 K HN 0.234 nan 8.250 nan 0.000 0.471 41 V N 3.860 123.890 119.914 0.194 0.000 2.435 41 V HA 0.210 4.330 4.120 0.000 0.000 0.290 41 V C -0.376 175.738 176.094 0.033 0.000 1.030 41 V CA -1.017 61.320 62.300 0.062 0.000 0.881 41 V CB 1.451 33.209 31.823 -0.108 0.000 0.983 41 V HN 0.500 nan 8.190 nan 0.000 0.445 42 L N 7.335 128.565 121.223 0.012 0.000 2.265 42 L HA 0.630 4.970 4.340 0.000 0.000 0.289 42 L C -0.581 176.295 176.870 0.010 0.000 1.033 42 L CA 0.374 55.223 54.840 0.015 0.000 0.814 42 L CB 0.666 42.732 42.059 0.012 0.000 1.203 42 L HN 0.530 nan 8.230 nan 0.000 0.423 43 I N 4.875 125.470 120.570 0.042 0.000 2.433 43 I HA 0.443 4.613 4.170 0.000 0.000 0.292 43 I C -0.403 175.823 176.117 0.180 0.000 1.001 43 I CA -0.363 60.998 61.300 0.102 0.000 1.119 43 I CB 1.583 39.646 38.000 0.105 0.000 1.289 43 I HN 0.552 nan 8.210 nan 0.000 0.438 44 E N 5.239 125.553 120.200 0.191 0.000 2.248 44 E HA 0.731 5.081 4.350 0.000 0.000 0.267 44 E C -1.130 175.554 176.600 0.140 0.000 0.877 44 E CA -0.976 55.542 56.400 0.196 0.000 0.759 44 E CB 2.714 32.494 29.700 0.133 0.000 1.182 44 E HN 0.613 nan 8.360 nan 0.000 0.418 45 A N 1.677 124.543 122.820 0.077 0.000 2.340 45 A HA 0.646 4.966 4.320 0.000 0.000 0.331 45 A C 0.127 177.743 177.584 0.052 0.000 1.140 45 A CA -0.623 51.342 52.037 -0.119 0.000 0.801 45 A CB 1.090 19.719 19.000 -0.619 0.000 1.234 45 A HN 0.609 nan 8.150 nan 0.000 0.469 46 T N -1.088 113.479 114.554 0.022 0.000 2.902 46 T HA 0.404 4.754 4.350 0.000 0.000 0.280 46 T C 1.257 175.941 174.700 -0.026 0.000 0.992 46 T CA 0.145 62.265 62.100 0.034 0.000 1.015 46 T CB 1.108 70.024 68.868 0.080 0.000 1.044 46 T HN 1.231 nan 8.240 nan 0.000 0.520 47 S N 0.685 116.336 115.700 -0.082 0.000 2.474 47 S HA -0.132 4.338 4.470 0.000 0.000 0.235 47 S C 1.390 175.899 174.600 -0.152 0.000 0.997 47 S CA 0.516 58.642 58.200 -0.124 0.000 0.949 47 S CB -0.785 62.289 63.200 -0.209 0.000 0.766 47 S HN 0.746 nan 8.310 nan 0.000 0.517 48 N N 1.472 120.090 118.700 -0.137 0.000 2.290 48 N HA -0.036 4.704 4.740 0.000 0.000 0.179 48 N C 1.964 177.163 175.510 -0.519 0.000 1.016 48 N CA 1.053 54.014 53.050 -0.148 0.000 0.871 48 N CB -0.188 38.364 38.487 0.108 0.000 0.987 48 N HN 0.559 nan 8.380 nan 0.000 0.431 49 Q N 0.656 120.133 119.800 -0.538 0.000 1.990 49 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 49 Q C 0.821 176.553 176.000 -0.446 0.000 0.980 49 Q CA 0.975 56.324 55.803 -0.757 0.000 0.832 49 Q CB 0.219 28.774 28.738 -0.306 0.000 0.897 49 Q HN 0.207 nan 8.270 nan 0.000 0.427 50 V N 0.439 120.207 119.914 -0.243 0.000 2.638 50 V HA 0.595 4.715 4.120 0.000 0.000 0.306 50 V C -1.414 174.675 176.094 -0.008 0.000 1.052 50 V CA -0.703 61.504 62.300 -0.155 0.000 0.885 50 V CB 1.704 33.373 31.823 -0.256 0.000 0.999 50 V HN 0.531 nan 8.190 nan 0.000 0.424 51 N N 3.559 122.268 118.700 0.015 0.000 3.439 51 N HA 0.298 5.038 4.740 0.000 0.000 0.313 51 N C 0.604 176.093 175.510 -0.036 0.000 1.598 51 N CA -0.180 52.927 53.050 0.096 0.000 0.830 51 N CB 0.421 39.052 38.487 0.239 0.000 1.849 51 N HN 0.550 nan 8.380 nan 0.000 0.598 52 Q N -0.517 119.173 119.800 -0.183 0.000 2.364 52 Q HA 0.012 4.352 4.340 0.000 0.000 0.207 52 Q C -0.052 175.668 176.000 -0.466 0.000 0.970 52 Q CA 1.466 57.026 55.803 -0.405 0.000 0.888 52 Q CB -0.536 27.863 28.738 -0.565 0.000 0.951 52 Q HN 0.658 nan 8.270 nan 0.000 0.469 53 F N -0.015 119.993 119.950 0.096 0.000 2.695 53 F HA 0.476 5.003 4.527 0.000 0.000 0.303 53 F C 1.536 177.370 175.800 0.057 0.000 1.091 53 F CA 0.172 58.222 58.000 0.082 0.000 1.300 53 F CB 0.628 39.706 39.000 0.131 0.000 1.071 53 F HN 0.229 nan 8.300 nan 0.000 0.578 54 G N -0.259 108.625 108.800 0.142 0.000 2.176 54 G HA2 -0.020 3.940 3.960 0.000 0.000 0.232 54 G HA3 -0.020 3.940 3.960 0.000 0.000 0.232 54 G C 1.073 175.990 174.900 0.028 0.000 0.986 54 G CA -0.050 45.090 45.100 0.066 0.000 0.643 54 G HN 0.967 nan 8.290 nan 0.000 0.522 55 G N 0.131 108.967 108.800 0.061 0.000 2.614 55 G HA2 -0.099 3.861 3.960 0.000 0.000 0.303 55 G HA3 -0.099 3.861 3.960 0.000 0.000 0.303 55 G C 0.722 175.622 174.900 -0.001 0.000 1.270 55 G CA 1.989 47.055 45.100 -0.057 0.000 0.988 55 G HN 1.920 nan 8.290 nan 0.000 0.551 56 Y N -1.017 119.340 120.300 0.095 0.000 2.458 56 Y HA 0.375 4.925 4.550 0.000 0.000 0.254 56 Y C 2.763 178.702 175.900 0.066 0.000 1.120 56 Y CA 1.106 59.272 58.100 0.111 0.000 1.282 56 Y CB -1.083 37.488 38.460 0.186 0.000 1.109 56 Y HN 0.718 nan 8.280 nan 0.000 0.526 57 T N -2.245 112.331 114.554 0.037 0.000 3.055 57 T HA 0.450 4.800 4.350 0.000 0.000 0.265 57 T C 1.239 175.943 174.700 0.007 0.000 1.111 57 T CA 0.540 62.666 62.100 0.043 0.000 1.118 57 T CB -0.831 67.997 68.868 -0.066 0.000 0.909 57 T HN 0.949 nan 8.240 nan 0.000 0.501 61 P HA -0.058 nan 4.420 nan 0.000 0.216 61 P C 1.710 179.054 177.300 0.073 0.000 1.150 61 P CA 2.122 65.044 63.100 -0.297 0.000 0.843 61 P CB -0.326 30.907 31.700 -0.778 0.000 0.787 62 A N -0.229 122.597 122.820 0.010 0.000 1.898 62 A HA -0.213 4.107 4.320 0.000 0.000 0.216 62 A C 2.014 179.617 177.584 0.032 0.000 1.181 62 A CA 2.013 54.067 52.037 0.027 0.000 0.620 62 A CB -1.397 17.603 19.000 0.001 0.000 0.819 62 A HN 0.088 nan 8.150 nan 0.000 0.442 63 D N -1.029 119.397 120.400 0.043 0.000 2.123 63 D HA -0.154 4.486 4.640 0.000 0.000 0.196 63 D C 1.593 177.959 176.300 0.110 0.000 0.992 63 D CA 1.297 55.330 54.000 0.055 0.000 0.833 63 D CB -0.447 40.374 40.800 0.034 0.000 0.954 63 D HN 0.474 nan 8.370 nan 0.000 0.455 64 F N 1.551 121.503 119.950 0.003 0.000 2.186 64 F HA -0.096 4.431 4.527 0.000 0.000 0.299 64 F C 2.375 178.204 175.800 0.049 0.000 1.090 64 F CA 1.200 59.247 58.000 0.079 0.000 1.307 64 F CB -0.016 39.041 39.000 0.096 0.000 1.019 64 F HN -0.207 nan 8.300 nan 0.000 0.489 65 R N 0.424 120.922 120.500 -0.003 0.000 2.081 65 R HA -0.155 4.185 4.340 0.000 0.000 0.235 65 R C 1.876 177.834 176.300 -0.570 0.000 1.131 65 R CA 1.870 57.709 56.100 -0.435 0.000 0.960 65 R CB -0.440 29.598 30.300 -0.437 0.000 0.856 65 R HN 0.244 nan 8.270 nan 0.000 0.436 66 E N 0.071 120.122 120.200 -0.249 0.000 2.208 66 E HA -0.157 4.193 4.350 0.000 0.000 0.193 66 E C 1.644 178.230 176.600 -0.023 0.000 0.988 66 E CA 0.674 57.013 56.400 -0.102 0.000 0.828 66 E CB -0.321 29.375 29.700 -0.006 0.000 0.763 66 E HN 0.367 nan 8.360 nan 0.000 0.478 67 F N 1.619 121.446 119.950 -0.205 0.000 2.113 67 F HA -0.188 4.339 4.527 0.000 0.000 0.297 67 F C 2.121 177.772 175.800 -0.248 0.000 1.103 67 F CA 1.040 58.912 58.000 -0.213 0.000 1.248 67 F CB -0.298 38.549 39.000 -0.255 0.000 0.999 67 F HN -0.222 nan 8.300 nan 0.000 0.475 68 V N 0.057 119.659 119.914 -0.520 0.000 2.358 68 V HA -0.272 3.848 4.120 0.000 0.000 0.246 68 V C 2.381 178.414 176.094 -0.102 0.000 1.047 68 V CA 1.641 63.656 62.300 -0.474 0.000 1.035 68 V CB -0.930 30.635 31.823 -0.430 0.000 0.658 68 V HN 0.272 nan 8.190 nan 0.000 0.452 69 F N 0.968 120.785 119.950 -0.221 0.000 2.134 69 F HA -0.115 4.412 4.527 0.000 0.000 0.299 69 F C 2.476 178.203 175.800 -0.122 0.000 1.097 69 F CA 0.969 58.892 58.000 -0.129 0.000 1.264 69 F CB -1.473 37.480 39.000 -0.079 0.000 1.001 69 F HN 0.140 nan 8.300 nan 0.000 0.479 70 A N 0.450 123.299 122.820 0.048 0.000 1.902 70 A HA -0.163 4.157 4.320 0.000 0.000 0.217 70 A C 2.354 179.889 177.584 -0.081 0.000 1.181 70 A CA 1.652 53.675 52.037 -0.023 0.000 0.623 70 A CB -1.097 17.881 19.000 -0.036 0.000 0.818 70 A HN 0.347 nan 8.150 nan 0.000 0.443 71 I N -0.199 120.264 120.570 -0.180 0.000 2.208 71 I HA -0.310 3.860 4.170 0.000 0.000 0.245 71 I C 2.970 179.030 176.117 -0.094 0.000 1.097 71 I CA 1.157 62.345 61.300 -0.187 0.000 1.363 71 I CB -0.420 37.382 38.000 -0.329 0.000 1.051 71 I HN 0.367 nan 8.210 nan 0.000 0.413 72 A N 0.648 123.431 122.820 -0.063 0.000 1.902 72 A HA -0.228 4.092 4.320 0.000 0.000 0.217 72 A C 1.937 179.536 177.584 0.025 0.000 1.181 72 A CA 2.055 54.100 52.037 0.015 0.000 0.623 72 A CB -0.581 18.453 19.000 0.057 0.000 0.818 72 A HN 0.353 nan 8.150 nan 0.000 0.443 73 D N -0.275 120.116 120.400 -0.015 0.000 2.097 73 D HA -0.180 4.460 4.640 0.000 0.000 0.195 73 D C 1.903 178.196 176.300 -0.011 0.000 0.989 73 D CA 1.819 55.805 54.000 -0.023 0.000 0.827 73 D CB -0.331 40.452 40.800 -0.028 0.000 0.966 73 D HN 0.690 nan 8.370 nan 0.000 0.456 74 K N 0.746 121.137 120.400 -0.016 0.000 2.147 74 K HA -0.074 4.246 4.320 0.000 0.000 0.205 74 K C 1.689 178.292 176.600 0.005 0.000 1.049 74 K CA 0.840 57.118 56.287 -0.014 0.000 0.936 74 K CB 0.059 32.542 32.500 -0.030 0.000 0.722 74 K HN -0.046 nan 8.250 nan 0.000 0.446 75 V N 0.320 120.248 119.914 0.023 0.000 2.951 75 V HA 0.089 4.209 4.120 0.000 0.000 0.255 75 V C 1.201 177.339 176.094 0.073 0.000 1.088 75 V CA 1.060 63.395 62.300 0.059 0.000 1.109 75 V CB -0.087 31.781 31.823 0.075 0.000 0.724 75 V HN 0.702 nan 8.190 nan 0.000 0.471 76 G N 0.352 109.186 108.800 0.057 0.000 2.171 76 G HA2 -0.294 3.666 3.960 0.000 0.000 0.238 76 G HA3 -0.294 3.666 3.960 0.000 0.000 0.238 76 G C -0.170 174.758 174.900 0.047 0.000 1.039 76 G CA 0.099 45.217 45.100 0.029 0.000 0.759 76 G HN 0.408 nan 8.290 nan 0.000 0.501 77 F N 1.854 121.767 119.950 -0.061 0.000 2.404 77 F HA 0.684 5.212 4.527 0.000 0.000 0.354 77 F C 0.680 176.420 175.800 -0.101 0.000 1.122 77 F CA -0.509 57.452 58.000 -0.066 0.000 1.080 77 F CB 1.013 39.983 39.000 -0.049 0.000 1.131 77 F HN 0.522 nan 8.300 nan 0.000 0.471 78 A N 7.020 129.590 122.820 -0.416 0.000 2.548 78 A HA 0.129 4.449 4.320 0.000 0.000 0.247 78 A C 1.425 178.887 177.584 -0.203 0.000 1.067 78 A CA -0.147 51.713 52.037 -0.295 0.000 0.757 78 A CB 0.073 18.878 19.000 -0.324 0.000 0.996 78 A HN 1.052 nan 8.150 nan 0.000 0.504 79 R N 1.440 121.791 120.500 -0.248 0.000 2.117 79 R HA -0.177 4.163 4.340 0.000 0.000 0.243 79 R C 1.572 177.747 176.300 -0.209 0.000 1.143 79 R CA 1.765 57.619 56.100 -0.410 0.000 0.968 79 R CB -0.103 29.691 30.300 -0.844 0.000 0.863 79 R HN 0.950 nan 8.270 nan 0.000 0.444 80 E N 0.815 120.920 120.200 -0.159 0.000 2.478 80 E HA -0.164 4.186 4.350 0.000 0.000 0.198 80 E C 1.198 177.779 176.600 -0.033 0.000 1.046 80 E CA 0.793 57.148 56.400 -0.075 0.000 0.870 80 E CB -0.084 29.568 29.700 -0.080 0.000 0.818 80 E HN 0.371 nan 8.360 nan 0.000 0.527 81 R N 0.510 120.990 120.500 -0.034 0.000 2.317 81 R HA 0.298 4.638 4.340 0.000 0.000 0.208 81 R C 0.537 176.988 176.300 0.251 0.000 0.914 81 R CA -0.029 56.094 56.100 0.037 0.000 1.060 81 R CB 0.234 30.395 30.300 -0.232 0.000 1.015 81 R HN 0.139 nan 8.270 nan 0.000 0.498 82 I N 1.709 122.423 120.570 0.240 0.000 2.342 82 I HA 0.191 4.361 4.170 0.000 0.000 0.291 82 I C -0.061 176.127 176.117 0.119 0.000 1.010 82 I CA -0.392 61.032 61.300 0.206 0.000 1.308 82 I CB 1.308 39.443 38.000 0.226 0.000 1.400 82 I HN -0.126 nan 8.210 nan 0.000 0.488 83 I N 7.190 127.806 120.570 0.077 0.000 2.336 83 I HA 0.328 4.498 4.170 0.000 0.000 0.292 83 I C -0.423 175.695 176.117 0.003 0.000 0.991 83 I CA -0.433 60.891 61.300 0.040 0.000 1.227 83 I CB 1.116 39.141 38.000 0.041 0.000 1.366 83 I HN 0.329 nan 8.210 nan 0.000 0.466 84 L N 6.057 127.232 121.223 -0.080 0.000 2.282 84 L HA 0.683 5.023 4.340 0.000 0.000 0.288 84 L C 0.486 177.362 176.870 0.010 0.000 1.033 84 L CA -0.355 54.346 54.840 -0.232 0.000 0.807 84 L CB 1.422 42.960 42.059 -0.868 0.000 1.209 84 L HN 0.685 nan 8.230 nan 0.000 0.423 85 G N 1.241 110.179 108.800 0.230 0.000 2.481 85 G HA2 0.630 4.590 3.960 0.000 0.000 0.315 85 G HA3 0.630 4.590 3.960 0.000 0.000 0.315 85 G C -0.784 174.459 174.900 0.572 0.000 1.231 85 G CA -0.656 44.673 45.100 0.381 0.000 0.968 85 G HN 0.659 nan 8.290 nan 0.000 0.482 86 G N -0.193 108.864 108.800 0.428 0.000 2.368 86 G HA2 0.481 4.441 3.960 0.000 0.000 0.320 86 G HA3 0.481 4.441 3.960 0.000 0.000 0.320 86 G C -1.224 173.717 174.900 0.068 0.000 1.158 86 G CA -0.336 44.855 45.100 0.151 0.000 0.912 86 G HN 0.590 nan 8.290 nan 0.000 0.456 87 D N 0.537 120.978 120.400 0.068 0.000 2.193 87 D HA 0.307 4.947 4.640 0.000 0.000 0.244 87 D C 0.669 177.054 176.300 0.142 0.000 1.064 87 D CA -0.398 53.700 54.000 0.163 0.000 0.845 87 D CB 0.348 41.260 40.800 0.186 0.000 1.148 87 D HN 0.557 nan 8.370 nan 0.000 0.464 88 H N 2.556 121.686 119.070 0.100 0.000 2.626 88 H HA -0.172 4.384 4.556 0.000 0.000 0.317 88 H C -0.407 174.774 175.328 -0.245 0.000 1.140 88 H CA 0.367 56.284 56.048 -0.219 0.000 1.134 88 H CB -1.130 28.625 29.762 -0.011 0.000 1.486 88 H HN 0.467 nan 8.280 nan 0.000 0.417 89 L N 0.337 121.432 121.223 -0.214 0.000 2.367 89 L HA 0.438 4.778 4.340 0.000 0.000 0.275 89 L C 1.322 178.124 176.870 -0.112 0.000 1.129 89 L CA 1.010 55.726 54.840 -0.206 0.000 0.839 89 L CB 1.428 43.300 42.059 -0.312 0.000 1.133 89 L HN 0.566 nan 8.230 nan 0.000 0.453 90 G N 3.695 112.474 108.800 -0.034 0.000 2.352 90 G HA2 0.076 4.036 3.960 0.000 0.000 0.283 90 G HA3 0.076 4.036 3.960 0.000 0.000 0.283 90 G C -2.895 172.078 174.900 0.123 0.000 1.308 90 G CA -0.558 44.570 45.100 0.047 0.000 0.892 90 G HN 0.349 nan 8.290 nan 0.000 0.504 91 P HA 0.131 nan 4.420 nan 0.000 0.244 91 P C 0.800 178.123 177.300 0.038 0.000 1.632 91 P CA 0.010 63.275 63.100 0.276 0.000 0.944 91 P CB -0.919 30.954 31.700 0.289 0.000 1.569 92 N N -0.709 117.928 118.700 -0.106 0.000 2.166 92 N HA -0.184 4.556 4.740 0.000 0.000 0.186 92 N C 1.329 176.687 175.510 -0.254 0.000 1.019 92 N CA 1.152 54.115 53.050 -0.145 0.000 0.856 92 N CB -1.210 37.199 38.487 -0.129 0.000 0.993 92 N HN -0.004 nan 8.380 nan 0.000 0.426 93 C N -0.751 118.217 119.300 -0.553 0.000 2.422 93 C HA -0.019 4.441 4.460 0.000 0.000 0.279 93 C C 0.906 175.528 174.990 -0.613 0.000 1.305 93 C CA 0.143 58.696 59.018 -0.776 0.000 1.757 93 C CB -1.129 25.726 27.740 -1.476 0.000 1.962 93 C HN 0.677 nan 8.230 nan 0.000 0.499 94 W N 0.298 121.605 121.300 0.013 0.000 2.693 94 W HA 0.256 4.916 4.660 0.000 0.000 0.415 94 W C 1.449 177.964 176.519 -0.006 0.000 0.932 94 W CA -0.531 56.814 57.345 -0.001 0.000 2.200 94 W CB -1.301 28.164 29.460 0.009 0.000 1.188 94 W HN 0.521 nan 8.180 nan 0.000 0.665 95 Q N 0.850 120.710 119.800 0.100 0.000 2.047 95 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 95 Q C 2.035 178.072 176.000 0.062 0.000 1.005 95 Q CA 1.705 57.545 55.803 0.062 0.000 0.866 95 Q CB -0.209 28.533 28.738 0.008 0.000 0.938 95 Q HN 0.206 nan 8.270 nan 0.000 0.414 96 Q N 0.523 120.351 119.800 0.047 0.000 2.576 96 Q HA -0.085 4.255 4.340 0.000 0.000 0.218 96 Q C -0.137 175.889 176.000 0.043 0.000 0.983 96 Q CA 0.803 56.626 55.803 0.033 0.000 0.920 96 Q CB 0.029 28.777 28.738 0.016 0.000 0.973 96 Q HN 0.460 nan 8.270 nan 0.000 0.528 97 E N 0.547 120.792 120.200 0.076 0.000 2.250 97 E HA 0.143 4.493 4.350 0.000 0.000 0.265 97 E C -0.006 176.620 176.600 0.043 0.000 1.033 97 E CA -0.802 55.634 56.400 0.060 0.000 0.888 97 E CB 0.579 30.329 29.700 0.084 0.000 1.151 97 E HN -0.003 nan 8.360 nan 0.000 0.412 98 N N 0.738 119.450 118.700 0.019 0.000 2.407 98 N HA -0.088 4.652 4.740 0.000 0.000 0.250 98 N C 1.061 176.580 175.510 0.015 0.000 1.236 98 N CA 0.124 53.180 53.050 0.009 0.000 0.879 98 N CB 1.100 39.584 38.487 -0.005 0.000 1.088 98 N HN 0.254 nan 8.380 nan 0.000 0.450 99 V N 3.275 123.197 119.914 0.013 0.000 2.250 99 V HA -0.298 3.822 4.120 0.000 0.000 0.250 99 V C 1.786 177.883 176.094 0.004 0.000 1.060 99 V CA 1.999 64.308 62.300 0.015 0.000 1.030 99 V CB -0.573 31.254 31.823 0.007 0.000 0.643 99 V HN 0.662 nan 8.190 nan 0.000 0.445 100 D N 0.046 120.440 120.400 -0.009 0.000 2.116 100 D HA -0.172 4.468 4.640 0.000 0.000 0.193 100 D C 2.195 178.475 176.300 -0.034 0.000 0.998 100 D CA 1.917 55.904 54.000 -0.021 0.000 0.836 100 D CB -0.397 40.389 40.800 -0.024 0.000 0.951 100 D HN 0.463 nan 8.370 nan 0.000 0.449 101 A N 0.980 123.777 122.820 -0.038 0.000 1.873 101 A HA 0.188 4.508 4.320 0.000 0.000 0.215 101 A C 1.576 179.099 177.584 -0.101 0.000 1.186 101 A CA 1.364 53.357 52.037 -0.073 0.000 0.616 101 A CB -0.861 18.099 19.000 -0.066 0.000 0.823 101 A HN 0.288 nan 8.150 nan 0.000 0.442 105 K N 0.619 120.843 120.400 -0.293 0.000 2.103 105 K HA 0.099 4.419 4.320 0.000 0.000 0.204 105 K C 1.957 178.358 176.600 -0.332 0.000 1.052 105 K CA 1.374 57.342 56.287 -0.532 0.000 0.945 105 K CB 0.048 31.738 32.500 -1.352 0.000 0.722 105 K HN -0.064 nan 8.250 nan 0.000 0.443 106 S N 0.919 116.558 115.700 -0.101 0.000 2.368 106 S HA -0.104 4.366 4.470 0.000 0.000 0.225 106 S C 2.089 176.721 174.600 0.054 0.000 1.030 106 S CA 0.938 59.222 58.200 0.141 0.000 0.999 106 S CB -0.141 63.159 63.200 0.166 0.000 0.844 106 S HN 0.036 nan 8.310 nan 0.000 0.459 107 V N 1.358 121.273 119.914 0.003 0.000 2.343 107 V HA -0.134 3.986 4.120 0.000 0.000 0.247 107 V C 2.518 178.608 176.094 -0.007 0.000 1.051 107 V CA 1.794 64.097 62.300 0.005 0.000 1.036 107 V CB -0.521 31.303 31.823 0.003 0.000 0.654 107 V HN 0.339 nan 8.190 nan 0.000 0.451 108 E N -0.204 119.970 120.200 -0.044 0.000 2.107 108 E HA -0.168 4.182 4.350 0.000 0.000 0.191 108 E C 1.882 178.457 176.600 -0.041 0.000 0.982 108 E CA 0.843 57.205 56.400 -0.064 0.000 0.809 108 E CB -0.341 29.284 29.700 -0.125 0.000 0.756 108 E HN 0.468 nan 8.360 nan 0.000 0.459 109 L N -0.460 120.765 121.223 0.003 0.000 2.012 109 L HA -0.152 4.188 4.340 0.000 0.000 0.210 109 L C 2.069 178.979 176.870 0.067 0.000 1.073 109 L CA 1.546 56.438 54.840 0.087 0.000 0.748 109 L CB -0.563 41.632 42.059 0.225 0.000 0.891 109 L HN 0.042 nan 8.230 nan 0.000 0.431 110 V N -0.158 119.770 119.914 0.023 0.000 2.307 110 V HA -0.260 3.860 4.120 0.000 0.000 0.245 110 V C 2.623 178.752 176.094 0.060 0.000 1.045 110 V CA 2.035 64.343 62.300 0.014 0.000 1.024 110 V CB -0.629 31.207 31.823 0.023 0.000 0.651 110 V HN 0.460 nan 8.190 nan 0.000 0.449 111 K N 0.290 120.713 120.400 0.039 0.000 2.044 111 K HA -0.239 4.081 4.320 0.000 0.000 0.210 111 K C 2.273 178.893 176.600 0.033 0.000 1.049 111 K CA 1.732 58.037 56.287 0.030 0.000 0.927 111 K CB -0.489 32.014 32.500 0.005 0.000 0.713 111 K HN 0.486 nan 8.250 nan 0.000 0.443 112 A N 0.581 123.415 122.820 0.022 0.000 1.933 112 A HA -0.178 4.142 4.320 0.000 0.000 0.218 112 A C 1.944 179.504 177.584 -0.040 0.000 1.175 112 A CA 1.293 53.322 52.037 -0.012 0.000 0.628 112 A CB -0.692 18.279 19.000 -0.048 0.000 0.814 112 A HN 0.263 nan 8.150 nan 0.000 0.444 113 Y N -0.177 119.986 120.300 -0.228 0.000 2.145 113 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 113 Y C 2.690 178.549 175.900 -0.069 0.000 1.145 113 Y CA 1.585 59.423 58.100 -0.438 0.000 1.148 113 Y CB -0.616 37.530 38.460 -0.524 0.000 0.981 113 Y HN 0.091 nan 8.280 nan 0.000 0.507 114 V N 0.161 120.171 119.914 0.159 0.000 2.287 114 V HA -0.324 3.796 4.120 0.000 0.000 0.248 114 V C 2.290 178.464 176.094 0.134 0.000 1.053 114 V CA 2.069 64.464 62.300 0.159 0.000 1.027 114 V CB -0.529 31.364 31.823 0.116 0.000 0.646 114 V HN 0.347 nan 8.190 nan 0.000 0.447 115 R N 0.179 120.731 120.500 0.088 0.000 2.152 115 R HA -0.038 4.302 4.340 0.000 0.000 0.232 115 R C 2.010 178.362 176.300 0.087 0.000 1.117 115 R CA 1.262 57.402 56.100 0.067 0.000 0.981 115 R CB -0.447 29.874 30.300 0.034 0.000 0.870 115 R HN 0.513 nan 8.270 nan 0.000 0.451 116 A N 0.490 123.384 122.820 0.124 0.000 2.261 116 A HA 0.206 4.526 4.320 0.000 0.000 0.208 116 A C 1.173 178.891 177.584 0.223 0.000 1.223 116 A CA 0.624 52.763 52.037 0.169 0.000 0.833 116 A CB -0.343 18.786 19.000 0.216 0.000 0.830 116 A HN 0.437 nan 8.150 nan 0.000 0.483 117 G N -1.284 107.638 108.800 0.204 0.000 2.221 117 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 117 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 117 G C -0.180 174.810 174.900 0.149 0.000 1.041 117 G CA 0.079 45.267 45.100 0.146 0.000 0.807 117 G HN 0.310 nan 8.290 nan 0.000 0.502 118 F N 1.123 121.105 119.950 0.052 0.000 2.467 118 F HA 0.463 4.990 4.527 0.000 0.000 0.362 118 F C 1.594 177.436 175.800 0.070 0.000 1.090 118 F CA -0.075 57.980 58.000 0.092 0.000 1.202 118 F CB 1.672 40.779 39.000 0.179 0.000 1.113 118 F HN 0.183 nan 8.300 nan 0.000 0.541 119 S N 0.987 116.787 115.700 0.168 0.000 2.540 119 S HA 0.165 4.635 4.470 0.000 0.000 0.222 119 S C 0.295 174.907 174.600 0.019 0.000 1.008 119 S CA -0.487 57.753 58.200 0.068 0.000 0.939 119 S CB 0.008 63.228 63.200 0.033 0.000 0.865 119 S HN 0.550 nan 8.310 nan 0.000 0.499 120 K N 1.599 122.053 120.400 0.090 0.000 2.394 120 K HA 0.507 4.827 4.320 0.000 0.000 0.260 120 K C -1.621 175.055 176.600 0.127 0.000 0.967 120 K CA -0.726 55.598 56.287 0.061 0.000 0.855 120 K CB 0.762 33.305 32.500 0.072 0.000 1.101 120 K HN 0.134 nan 8.250 nan 0.000 0.433 121 I N 4.733 125.354 120.570 0.085 0.000 2.448 121 I HA 0.100 4.270 4.170 0.000 0.000 0.281 121 I C -0.460 175.821 176.117 0.273 0.000 1.027 121 I CA -0.494 60.908 61.300 0.169 0.000 1.111 121 I CB 1.259 39.376 38.000 0.194 0.000 1.236 121 I HN 0.748 nan 8.210 nan 0.000 0.452 122 H N 7.321 126.444 119.070 0.088 0.000 2.846 122 H HA 0.398 4.954 4.556 0.000 0.000 0.278 122 H C -0.910 174.459 175.328 0.068 0.000 1.117 122 H CA -0.608 55.482 56.048 0.070 0.000 1.406 122 H CB 0.777 30.538 29.762 -0.002 0.000 1.445 122 H HN 0.455 nan 8.280 nan 0.000 0.469 123 L N 5.859 127.202 121.223 0.199 0.000 2.283 123 L HA 0.135 4.475 4.340 0.000 0.000 0.287 123 L C -0.210 176.649 176.870 -0.018 0.000 1.073 123 L CA -0.126 54.764 54.840 0.083 0.000 0.822 123 L CB 0.716 42.904 42.059 0.214 0.000 1.186 123 L HN 0.657 nan 8.230 nan 0.000 0.436 124 D N 3.350 123.662 120.400 -0.147 0.000 2.402 124 D HA 0.465 5.105 4.640 0.000 0.000 0.252 124 D C -0.289 176.020 176.300 0.014 0.000 1.294 124 D CA -0.303 53.647 54.000 -0.083 0.000 0.948 124 D CB 1.783 42.443 40.800 -0.233 0.000 1.202 124 D HN 0.476 nan 8.370 nan 0.000 0.561 125 A N 2.913 125.774 122.820 0.068 0.000 2.749 125 A HA 0.434 4.754 4.320 0.000 0.000 0.299 125 A C 0.685 178.309 177.584 0.067 0.000 1.105 125 A CA -0.327 51.748 52.037 0.063 0.000 0.987 125 A CB -0.329 18.707 19.000 0.059 0.000 1.180 125 A HN 0.449 nan 8.150 nan 0.000 0.528 129 C N 1.839 121.154 119.300 0.024 0.000 2.407 129 C HA 0.909 5.369 4.460 0.000 0.000 0.366 129 C C 1.271 176.274 174.990 0.020 0.000 1.213 129 C CA -0.735 58.302 59.018 0.033 0.000 2.011 129 C CB 0.711 28.481 27.740 0.050 0.000 2.306 129 C HN 1.114 nan 8.230 nan 0.000 0.527 130 A N 0.809 123.642 122.820 0.022 0.000 2.580 130 A HA 0.410 4.730 4.320 0.000 0.000 0.244 130 A C 1.417 179.005 177.584 0.007 0.000 1.045 130 A CA 1.149 53.193 52.037 0.012 0.000 0.761 130 A CB -1.015 17.993 19.000 0.012 0.000 0.962 130 A HN 2.353 nan 8.150 nan 0.000 0.512 131 G N 2.017 110.818 108.800 0.002 0.000 2.268 131 G HA2 -0.202 3.758 3.960 0.000 0.000 0.240 131 G HA3 -0.202 3.758 3.960 0.000 0.000 0.240 131 G C 0.121 175.020 174.900 -0.001 0.000 1.010 131 G CA 0.324 45.424 45.100 -0.001 0.000 0.618 131 G HN 0.825 nan 8.290 nan 0.000 0.516 132 D N 2.683 123.084 120.400 0.002 0.000 2.341 132 D HA 0.436 5.076 4.640 0.000 0.000 0.245 132 D C -1.515 174.783 176.300 -0.002 0.000 1.106 132 D CA -0.641 53.359 54.000 0.001 0.000 0.905 132 D CB 1.181 41.985 40.800 0.006 0.000 1.202 132 D HN 0.217 nan 8.370 nan 0.000 0.426 133 P HA 0.158 nan 4.420 nan 0.000 0.269 133 P C -0.523 176.774 177.300 -0.006 0.000 1.215 133 P CA -0.161 62.936 63.100 -0.005 0.000 0.780 133 P CB 0.697 32.394 31.700 -0.005 0.000 0.898 134 I N 3.423 123.988 120.570 -0.009 0.000 2.410 134 I HA 0.308 4.478 4.170 0.000 0.000 0.286 134 I C -1.534 174.575 176.117 -0.014 0.000 1.009 134 I CA -1.841 59.452 61.300 -0.011 0.000 1.111 134 I CB 1.102 39.093 38.000 -0.014 0.000 1.262 134 I HN 0.315 nan 8.210 nan 0.000 0.443 135 P HA 0.318 nan 4.420 nan 0.000 0.276 135 P C -0.723 176.574 177.300 -0.004 0.000 1.261 135 P CA -0.680 62.414 63.100 -0.010 0.000 0.800 135 P CB 0.781 32.473 31.700 -0.014 0.000 1.066 136 L N 0.600 121.824 121.223 0.002 0.000 2.456 136 L HA 0.247 4.587 4.340 0.000 0.000 0.272 136 L C 0.812 177.686 176.870 0.005 0.000 1.189 136 L CA -0.216 54.627 54.840 0.005 0.000 0.846 136 L CB -0.526 41.541 42.059 0.013 0.000 1.111 136 L HN 0.599 nan 8.230 nan 0.000 0.475 137 A N 6.289 129.110 122.820 0.003 0.000 2.540 137 A HA 0.270 4.590 4.320 0.000 0.000 0.239 137 A C -1.441 176.148 177.584 0.008 0.000 1.061 137 A CA -0.677 51.362 52.037 0.003 0.000 0.758 137 A CB -0.501 18.499 19.000 -0.001 0.000 0.991 137 A HN 0.767 nan 8.150 nan 0.000 0.502 138 P HA -0.170 nan 4.420 nan 0.000 0.216 138 P C 0.859 178.165 177.300 0.011 0.000 1.150 138 P CA 1.560 64.676 63.100 0.027 0.000 0.843 138 P CB 0.211 31.930 31.700 0.032 0.000 0.787 139 E N -1.342 118.858 120.200 -0.000 0.000 2.106 139 E HA -0.110 4.240 4.350 0.000 0.000 0.192 139 E C 1.977 178.559 176.600 -0.031 0.000 0.984 139 E CA 1.441 57.831 56.400 -0.017 0.000 0.806 139 E CB -1.351 28.345 29.700 -0.008 0.000 0.750 139 E HN 0.229 nan 8.360 nan 0.000 0.458 140 T N 0.219 114.761 114.554 -0.019 0.000 2.737 140 T HA -0.116 4.234 4.350 0.000 0.000 0.265 140 T C 2.022 176.710 174.700 -0.021 0.000 1.038 140 T CA 1.227 63.316 62.100 -0.019 0.000 1.144 140 T CB -0.349 68.514 68.868 -0.008 0.000 0.866 140 T HN -0.031 nan 8.240 nan 0.000 0.434 141 V N 2.030 121.940 119.914 -0.006 0.000 2.252 141 V HA -0.258 3.862 4.120 0.000 0.000 0.249 141 V C 2.914 178.969 176.094 -0.066 0.000 1.056 141 V CA 1.956 64.265 62.300 0.015 0.000 1.022 141 V CB -1.332 30.534 31.823 0.072 0.000 0.641 141 V HN 0.552 nan 8.190 nan 0.000 0.445 142 A N -0.706 121.995 122.820 -0.198 0.000 1.877 142 A HA -0.290 4.030 4.320 0.000 0.000 0.216 142 A C 2.298 179.763 177.584 -0.198 0.000 1.186 142 A CA 2.082 53.829 52.037 -0.483 0.000 0.620 142 A CB -0.575 18.218 19.000 -0.345 0.000 0.822 142 A HN 0.639 nan 8.150 nan 0.000 0.443 143 E N -0.383 119.755 120.200 -0.104 0.000 2.038 143 E HA -0.236 4.114 4.350 0.000 0.000 0.195 143 E C 2.299 178.858 176.600 -0.069 0.000 1.000 143 E CA 1.390 57.748 56.400 -0.069 0.000 0.803 143 E CB -0.097 29.572 29.700 -0.052 0.000 0.750 143 E HN 0.601 nan 8.360 nan 0.000 0.448 144 R N -0.136 120.337 120.500 -0.045 0.000 2.092 144 R HA -0.053 4.287 4.340 0.000 0.000 0.231 144 R C 2.392 178.683 176.300 -0.015 0.000 1.119 144 R CA 0.891 56.976 56.100 -0.024 0.000 0.970 144 R CB -0.237 30.065 30.300 0.003 0.000 0.864 144 R HN 0.161 nan 8.270 nan 0.000 0.440 145 A N 1.475 124.306 122.820 0.018 0.000 1.883 145 A HA -0.161 4.159 4.320 0.000 0.000 0.217 145 A C 2.399 179.936 177.584 -0.078 0.000 1.186 145 A CA 1.783 53.882 52.037 0.103 0.000 0.624 145 A CB -0.733 18.472 19.000 0.342 0.000 0.822 145 A HN 0.391 nan 8.150 nan 0.000 0.444 146 A N -0.533 122.155 122.820 -0.220 0.000 1.908 146 A HA -0.047 4.273 4.320 0.000 0.000 0.218 146 A C 2.232 179.617 177.584 -0.330 0.000 1.181 146 A CA 1.922 53.609 52.037 -0.584 0.000 0.627 146 A CB -1.041 17.735 19.000 -0.373 0.000 0.818 146 A HN 0.452 nan 8.150 nan 0.000 0.445 147 V N 0.166 119.979 119.914 -0.168 0.000 2.332 147 V HA -0.273 3.847 4.120 0.000 0.000 0.248 147 V C 2.524 178.603 176.094 -0.025 0.000 1.055 147 V CA 2.034 64.285 62.300 -0.082 0.000 1.038 147 V CB -0.784 31.000 31.823 -0.064 0.000 0.651 147 V HN 0.576 nan 8.190 nan 0.000 0.450 148 L N -0.957 120.236 121.223 -0.050 0.000 2.156 148 L HA -0.163 4.177 4.340 0.000 0.000 0.208 148 L C 2.649 179.484 176.870 -0.059 0.000 1.095 148 L CA 1.252 56.081 54.840 -0.019 0.000 0.770 148 L CB -0.727 41.336 42.059 0.007 0.000 0.914 148 L HN 0.464 nan 8.230 nan 0.000 0.439 149 C N -0.016 119.159 119.300 -0.208 0.000 2.432 149 C HA -0.225 4.235 4.460 0.000 0.000 0.277 149 C C 2.791 177.666 174.990 -0.190 0.000 1.249 149 C CA 0.508 59.304 59.018 -0.370 0.000 1.725 149 C CB -0.749 26.508 27.740 -0.804 0.000 2.028 149 C HN 0.565 nan 8.230 nan 0.000 0.477 150 F N 2.045 121.835 119.950 -0.266 0.000 2.091 150 F HA -0.099 4.428 4.527 0.000 0.000 0.299 150 F C 2.325 178.081 175.800 -0.074 0.000 1.103 150 F CA 2.113 60.021 58.000 -0.155 0.000 1.228 150 F CB -0.603 38.309 39.000 -0.147 0.000 0.984 150 F HN 0.275 nan 8.300 nan 0.000 0.477 151 A N 0.238 123.096 122.820 0.063 0.000 1.883 151 A HA -0.138 4.182 4.320 0.000 0.000 0.217 151 A C 2.418 179.979 177.584 -0.038 0.000 1.186 151 A CA 2.086 54.131 52.037 0.013 0.000 0.624 151 A CB -1.622 17.408 19.000 0.051 0.000 0.822 151 A HN 0.527 nan 8.150 nan 0.000 0.444 152 A N -0.367 122.459 122.820 0.009 0.000 1.851 152 A HA -0.180 4.140 4.320 0.000 0.000 0.216 152 A C 1.916 179.527 177.584 0.045 0.000 1.195 152 A CA 1.759 53.847 52.037 0.085 0.000 0.622 152 A CB -0.572 18.581 19.000 0.256 0.000 0.831 152 A HN 0.467 nan 8.150 nan 0.000 0.444 153 E N 0.587 120.784 120.200 -0.005 0.000 2.130 153 E HA -0.177 4.173 4.350 0.000 0.000 0.196 153 E C 2.341 178.831 176.600 -0.183 0.000 0.998 153 E CA 1.582 57.938 56.400 -0.074 0.000 0.806 153 E CB -0.637 28.983 29.700 -0.134 0.000 0.738 153 E HN 0.779 nan 8.360 nan 0.000 0.459 154 S N -0.221 115.292 115.700 -0.311 0.000 2.507 154 S HA -0.030 4.440 4.470 0.000 0.000 0.235 154 S C 1.885 176.402 174.600 -0.138 0.000 0.988 154 S CA 0.639 58.649 58.200 -0.316 0.000 0.944 154 S CB 0.173 63.134 63.200 -0.398 0.000 0.762 154 S HN 0.052 nan 8.310 nan 0.000 0.526 155 V N 0.361 120.228 119.914 -0.080 0.000 3.645 155 V HA 0.517 4.637 4.120 0.000 0.000 0.275 155 V C 1.043 177.132 176.094 -0.009 0.000 1.356 155 V CA 0.447 62.728 62.300 -0.031 0.000 1.051 155 V CB 0.171 31.989 31.823 -0.009 0.000 0.828 155 V HN 0.667 nan 8.190 nan 0.000 0.441 156 A N 0.516 123.331 122.820 -0.008 0.000 2.303 156 A HA 0.649 4.969 4.320 0.000 0.000 0.317 156 A C 0.605 178.187 177.584 -0.002 0.000 1.149 156 A CA 0.192 52.234 52.037 0.009 0.000 0.822 156 A CB 0.616 19.631 19.000 0.025 0.000 1.131 156 A HN 0.393 nan 8.150 nan 0.000 0.493 157 T N -0.539 114.019 114.554 0.006 0.000 2.732 157 T HA 0.249 4.599 4.350 0.000 0.000 0.287 157 T C 0.403 175.108 174.700 0.008 0.000 0.993 157 T CA 0.319 62.421 62.100 0.003 0.000 0.966 157 T CB 0.258 69.130 68.868 0.007 0.000 1.047 157 T HN 0.496 nan 8.240 nan 0.000 0.527 158 D N -0.331 120.073 120.400 0.007 0.000 2.116 158 D HA -0.130 4.510 4.640 0.000 0.000 0.193 158 D C 2.205 178.514 176.300 0.015 0.000 0.998 158 D CA 1.444 55.451 54.000 0.012 0.000 0.836 158 D CB -0.923 39.884 40.800 0.011 0.000 0.951 158 D HN 0.724 nan 8.370 nan 0.000 0.449 159 C N 0.581 119.889 119.300 0.013 0.000 2.413 159 C HA -0.190 4.270 4.460 0.000 0.000 0.276 159 C C 2.512 177.511 174.990 0.016 0.000 1.236 159 C CA 1.160 60.186 59.018 0.013 0.000 1.735 159 C CB -1.106 26.641 27.740 0.012 0.000 2.031 159 C HN 0.276 nan 8.230 nan 0.000 0.474 160 Q N -0.383 119.428 119.800 0.018 0.000 2.167 160 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 160 Q C 2.444 178.457 176.000 0.021 0.000 0.970 160 Q CA 1.505 57.321 55.803 0.022 0.000 0.855 160 Q CB -0.167 28.586 28.738 0.026 0.000 0.911 160 Q HN 0.617 nan 8.270 nan 0.000 0.438 161 R N 1.042 121.557 120.500 0.024 0.000 2.073 161 R HA -0.174 4.166 4.340 0.000 0.000 0.234 161 R C 1.764 178.083 176.300 0.031 0.000 1.134 161 R CA 1.826 57.947 56.100 0.035 0.000 0.952 161 R CB -0.085 30.239 30.300 0.040 0.000 0.850 161 R HN 0.422 nan 8.270 nan 0.000 0.433 162 E N -0.389 119.826 120.200 0.025 0.000 2.267 162 E HA -0.225 4.125 4.350 0.000 0.000 0.197 162 E C 1.232 177.838 176.600 0.009 0.000 0.998 162 E CA 0.894 57.307 56.400 0.021 0.000 0.830 162 E CB -0.092 29.619 29.700 0.017 0.000 0.751 162 E HN 0.272 nan 8.360 nan 0.000 0.491 163 Q N 0.172 119.974 119.800 0.002 0.000 2.319 163 Q HA 0.237 4.578 4.340 0.000 0.000 0.202 163 Q C 0.273 176.250 176.000 -0.038 0.000 0.896 163 Q CA 0.127 55.925 55.803 -0.009 0.000 0.942 163 Q CB 0.508 29.248 28.738 0.003 0.000 1.083 163 Q HN 0.346 nan 8.270 nan 0.000 0.510 164 L N 1.544 122.726 121.223 -0.067 0.000 2.369 164 L HA 0.145 4.485 4.340 0.000 0.000 0.279 164 L C -0.047 176.637 176.870 -0.310 0.000 1.108 164 L CA 0.022 54.742 54.840 -0.200 0.000 0.852 164 L CB 0.797 42.716 42.059 -0.233 0.000 1.169 164 L HN -0.125 nan 8.230 nan 0.000 0.452 165 S N 2.624 118.131 115.700 -0.322 0.000 2.475 165 S HA 0.602 5.072 4.470 0.000 0.000 0.298 165 S C -1.024 173.352 174.600 -0.375 0.000 1.119 165 S CA -0.436 57.617 58.200 -0.246 0.000 1.085 165 S CB 1.027 64.174 63.200 -0.089 0.000 1.028 165 S HN 0.222 nan 8.310 nan 0.000 0.489 166 Y N 0.738 121.094 120.300 0.094 0.000 2.468 166 Y HA 0.634 5.184 4.550 0.000 0.000 0.342 166 Y C -0.053 175.898 175.900 0.084 0.000 1.021 166 Y CA -0.915 57.258 58.100 0.122 0.000 1.079 166 Y CB 1.292 39.862 38.460 0.184 0.000 1.226 166 Y HN 0.294 nan 8.280 nan 0.000 0.460 167 V N 4.632 124.717 119.914 0.285 0.000 2.680 167 V HA 0.588 4.708 4.120 0.000 0.000 0.309 167 V C -0.285 175.947 176.094 0.231 0.000 1.052 167 V CA -0.889 61.500 62.300 0.148 0.000 0.908 167 V CB 1.858 33.676 31.823 -0.008 0.000 1.001 167 V HN 0.685 nan 8.190 nan 0.000 0.431 168 I N 0.822 121.436 120.570 0.075 0.000 3.002 168 I HA 1.067 5.237 4.170 0.000 0.000 0.310 168 I C 0.314 176.428 176.117 -0.005 0.000 1.087 168 I CA -0.401 60.914 61.300 0.024 0.000 1.017 168 I CB 2.190 39.999 38.000 -0.318 0.000 1.226 168 I HN 1.027 nan 8.210 nan 0.000 0.443 169 G N 1.641 110.455 108.800 0.023 0.000 2.728 169 G HA2 0.126 4.086 3.960 0.000 0.000 0.294 169 G HA3 0.126 4.086 3.960 0.000 0.000 0.294 169 G C -0.494 174.503 174.900 0.161 0.000 1.342 169 G CA -0.143 44.991 45.100 0.057 0.000 0.866 169 G HN 1.238 nan 8.290 nan 0.000 0.534 170 T N -1.184 113.425 114.554 0.091 0.000 2.894 170 T HA 0.561 4.911 4.350 0.000 0.000 0.309 170 T C 1.092 175.799 174.700 0.012 0.000 1.208 170 T CA 0.799 62.958 62.100 0.097 0.000 1.016 170 T CB 1.586 70.565 68.868 0.186 0.000 1.192 170 T HN 1.200 nan 8.240 nan 0.000 0.491 171 E N 2.386 122.562 120.200 -0.039 0.000 2.358 171 E HA 0.039 4.389 4.350 0.000 0.000 0.195 171 E C 0.509 177.111 176.600 0.004 0.000 1.010 171 E CA 0.424 56.804 56.400 -0.034 0.000 0.856 171 E CB -0.299 29.367 29.700 -0.056 0.000 0.795 171 E HN 0.385 nan 8.360 nan 0.000 0.504 172 V N 4.524 124.451 119.914 0.021 0.000 2.485 172 V HA 0.071 4.191 4.120 0.000 0.000 0.287 172 V C -1.960 174.130 176.094 -0.007 0.000 1.022 172 V CA -0.902 61.400 62.300 0.003 0.000 1.067 172 V CB 0.138 31.960 31.823 -0.001 0.000 0.967 172 V HN 0.148 nan 8.190 nan 0.000 0.479 173 P HA 0.101 nan 4.420 nan 0.000 0.269 173 P C -0.356 176.914 177.300 -0.051 0.000 1.209 173 P CA -0.274 62.798 63.100 -0.045 0.000 0.776 173 P CB 0.343 32.002 31.700 -0.069 0.000 0.876 174 V N 5.363 125.241 119.914 -0.060 0.000 2.475 174 V HA 0.027 4.147 4.120 0.000 0.000 0.292 174 V C -0.897 175.161 176.094 -0.060 0.000 1.003 174 V CA -0.583 61.686 62.300 -0.052 0.000 1.120 174 V CB -0.861 30.928 31.823 -0.057 0.000 0.937 174 V HN 0.698 nan 8.190 nan 0.000 0.476 186 H N 4.893 123.966 119.070 0.004 0.000 2.587 186 H HA 0.623 5.179 4.556 0.000 0.000 0.325 186 H C -0.025 175.321 175.328 0.030 0.000 1.012 186 H CA -0.354 55.706 56.048 0.020 0.000 1.213 186 H CB 1.561 31.325 29.762 0.004 0.000 1.431 186 H HN 0.599 nan 8.280 nan 0.000 0.492 187 I N 3.048 123.674 120.570 0.094 0.000 2.533 187 I HA -0.013 4.157 4.170 0.000 0.000 0.284 187 I C 0.392 176.604 176.117 0.158 0.000 1.109 187 I CA -0.089 61.265 61.300 0.090 0.000 1.412 187 I CB 0.615 38.647 38.000 0.054 0.000 1.396 187 I HN 0.603 nan 8.210 nan 0.000 0.543 188 T N 5.811 120.426 114.554 0.101 0.000 2.849 188 T HA -0.057 4.293 4.350 0.000 0.000 0.289 188 T C 0.041 174.849 174.700 0.180 0.000 1.010 188 T CA -0.042 62.116 62.100 0.095 0.000 1.161 188 T CB -0.383 68.496 68.868 0.019 0.000 0.989 188 T HN 0.274 nan 8.240 nan 0.000 0.523 189 H N 1.897 120.949 119.070 -0.030 0.000 2.803 189 H HA 0.140 4.696 4.556 0.000 0.000 0.330 189 H C 1.483 176.739 175.328 -0.120 0.000 1.057 189 H CA -0.857 55.162 56.048 -0.049 0.000 1.458 189 H CB 0.636 30.374 29.762 -0.039 0.000 1.470 189 H HN 0.403 nan 8.280 nan 0.000 0.560 190 V N 2.663 122.545 119.914 -0.053 0.000 2.469 190 V HA -0.205 3.915 4.120 0.000 0.000 0.251 190 V C 1.642 177.510 176.094 -0.375 0.000 1.064 190 V CA 1.978 64.119 62.300 -0.265 0.000 1.066 190 V CB -0.190 31.507 31.823 -0.211 0.000 0.667 190 V HN 0.769 nan 8.190 nan 0.000 0.461 191 E N -0.211 119.893 120.200 -0.160 0.000 2.204 191 E HA -0.185 4.165 4.350 0.000 0.000 0.195 191 E C 1.856 178.385 176.600 -0.117 0.000 0.990 191 E CA 1.481 57.808 56.400 -0.121 0.000 0.821 191 E CB -0.083 29.605 29.700 -0.021 0.000 0.750 191 E HN 0.743 nan 8.360 nan 0.000 0.477 192 D N 0.300 120.647 120.400 -0.088 0.000 2.120 192 D HA -0.062 4.579 4.640 0.000 0.000 0.202 192 D C 1.927 178.148 176.300 -0.131 0.000 0.972 192 D CA 1.032 54.983 54.000 -0.081 0.000 0.837 192 D CB -0.288 40.476 40.800 -0.059 0.000 0.989 192 D HN 0.093 nan 8.370 nan 0.000 0.469 193 A N 1.608 124.295 122.820 -0.221 0.000 1.892 193 A HA -0.192 4.128 4.320 0.000 0.000 0.218 193 A C 2.359 179.696 177.584 -0.412 0.000 1.188 193 A CA 2.795 54.651 52.037 -0.302 0.000 0.631 193 A CB -0.931 17.819 19.000 -0.417 0.000 0.822 193 A HN 0.249 nan 8.150 nan 0.000 0.447 194 A N -0.147 122.277 122.820 -0.660 0.000 1.908 194 A HA -0.268 4.052 4.320 0.000 0.000 0.218 194 A C 1.998 179.579 177.584 -0.006 0.000 1.181 194 A CA 2.374 54.238 52.037 -0.289 0.000 0.627 194 A CB -0.779 18.071 19.000 -0.250 0.000 0.818 194 A HN 0.649 nan 8.150 nan 0.000 0.445 195 N N -1.078 117.598 118.700 -0.039 0.000 2.216 195 N HA -0.085 4.655 4.740 0.000 0.000 0.183 195 N C 1.676 177.228 175.510 0.070 0.000 1.017 195 N CA 1.888 54.953 53.050 0.025 0.000 0.861 195 N CB -0.332 38.160 38.487 0.009 0.000 0.986 195 N HN 0.378 nan 8.380 nan 0.000 0.428 196 T N 0.796 115.385 114.554 0.059 0.000 2.684 196 T HA -0.153 4.197 4.350 0.000 0.000 0.267 196 T C 1.756 176.553 174.700 0.162 0.000 1.036 196 T CA 1.225 63.401 62.100 0.127 0.000 1.148 196 T CB -0.404 68.495 68.868 0.052 0.000 0.863 196 T HN 0.193 nan 8.240 nan 0.000 0.436 197 L N 1.579 122.872 121.223 0.116 0.000 1.994 197 L HA 0.006 4.346 4.340 0.000 0.000 0.208 197 L C 2.564 179.515 176.870 0.134 0.000 1.071 197 L CA 1.776 56.693 54.840 0.129 0.000 0.745 197 L CB -0.623 41.593 42.059 0.262 0.000 0.892 197 L HN 0.052 nan 8.230 nan 0.000 0.431 198 R N -0.473 120.111 120.500 0.139 0.000 2.094 198 R HA -0.213 4.127 4.340 0.000 0.000 0.239 198 R C 2.102 178.461 176.300 0.098 0.000 1.137 198 R CA 2.595 58.760 56.100 0.109 0.000 0.943 198 R CB -0.978 29.381 30.300 0.098 0.000 0.850 198 R HN 0.676 nan 8.270 nan 0.000 0.433 199 T N -2.049 112.572 114.554 0.112 0.000 2.821 199 T HA -0.120 4.230 4.350 0.000 0.000 0.267 199 T C 1.704 176.443 174.700 0.064 0.000 1.046 199 T CA 1.598 63.746 62.100 0.079 0.000 1.139 199 T CB -0.559 68.349 68.868 0.065 0.000 0.871 199 T HN 0.438 nan 8.240 nan 0.000 0.454 200 H N 1.510 120.595 119.070 0.024 0.000 2.357 200 H HA 0.078 4.634 4.556 0.000 0.000 0.301 200 H C 2.716 177.995 175.328 -0.081 0.000 1.082 200 H CA 1.769 57.803 56.048 -0.023 0.000 1.342 200 H CB -0.282 29.379 29.762 -0.170 0.000 1.389 200 H HN 0.482 nan 8.280 nan 0.000 0.511 201 Q N 0.523 120.341 119.800 0.030 0.000 2.061 201 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 201 Q C 1.975 178.029 176.000 0.090 0.000 0.984 201 Q CA 1.532 57.341 55.803 0.009 0.000 0.846 201 Q CB 0.006 28.754 28.738 0.018 0.000 0.902 201 Q HN 0.449 nan 8.270 nan 0.000 0.421 202 K N 0.058 120.509 120.400 0.085 0.000 2.148 202 K HA -0.051 4.269 4.320 0.000 0.000 0.204 202 K C 2.037 178.696 176.600 0.098 0.000 1.050 202 K CA 1.078 57.413 56.287 0.079 0.000 0.942 202 K CB -0.067 32.465 32.500 0.054 0.000 0.724 202 K HN 0.139 nan 8.250 nan 0.000 0.446 203 A N 0.839 123.735 122.820 0.127 0.000 1.930 203 A HA -0.046 4.274 4.320 0.000 0.000 0.215 203 A C 1.827 179.515 177.584 0.174 0.000 1.176 203 A CA 0.758 52.862 52.037 0.111 0.000 0.632 203 A CB -0.432 18.605 19.000 0.062 0.000 0.819 203 A HN 0.089 nan 8.150 nan 0.000 0.445 204 F N 0.378 120.320 119.950 -0.013 0.000 2.075 204 F HA -0.121 4.406 4.527 0.000 0.000 0.297 204 F C 2.163 177.972 175.800 0.014 0.000 1.113 204 F CA 1.254 59.258 58.000 0.005 0.000 1.218 204 F CB -0.684 38.329 39.000 0.022 0.000 0.984 204 F HN 0.105 nan 8.300 nan 0.000 0.472 205 I N -0.334 120.368 120.570 0.220 0.000 2.286 205 I HA -0.306 3.864 4.170 0.000 0.000 0.248 205 I C 2.538 178.699 176.117 0.073 0.000 1.115 205 I CA 1.281 62.655 61.300 0.123 0.000 1.392 205 I CB -0.775 37.281 38.000 0.094 0.000 1.065 205 I HN 0.094 nan 8.210 nan 0.000 0.418 206 A N 0.487 123.341 122.820 0.057 0.000 1.969 206 A HA -0.192 4.128 4.320 0.000 0.000 0.218 206 A C 2.289 179.866 177.584 -0.012 0.000 1.169 206 A CA 1.369 53.416 52.037 0.018 0.000 0.635 206 A CB -0.447 18.559 19.000 0.009 0.000 0.810 206 A HN 0.270 nan 8.150 nan 0.000 0.445 207 R N -0.630 119.856 120.500 -0.023 0.000 2.316 207 R HA 0.113 4.453 4.340 0.000 0.000 0.202 207 R C 1.141 177.429 176.300 -0.020 0.000 1.029 207 R CA 0.963 57.018 56.100 -0.076 0.000 1.018 207 R CB -0.604 29.616 30.300 -0.132 0.000 0.888 207 R HN 0.834 nan 8.270 nan 0.000 0.471 208 G N -0.208 108.610 108.800 0.030 0.000 2.132 208 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 208 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 208 G C 0.149 175.107 174.900 0.097 0.000 1.000 208 G CA 0.289 45.429 45.100 0.066 0.000 0.693 208 G HN 0.322 nan 8.290 nan 0.000 0.515 209 L N 1.251 122.531 121.223 0.094 0.000 2.912 209 L HA 0.198 4.538 4.340 0.000 0.000 0.240 209 L C 2.313 179.283 176.870 0.168 0.000 1.262 209 L CA 0.351 55.256 54.840 0.108 0.000 1.058 209 L CB -0.250 41.810 42.059 0.003 0.000 1.383 209 L HN 0.205 nan 8.230 nan 0.000 0.512 210 T N -0.627 114.006 114.554 0.132 0.000 2.624 210 T HA -0.256 4.094 4.350 0.000 0.000 0.268 210 T C 1.683 176.454 174.700 0.118 0.000 1.041 210 T CA 1.777 63.948 62.100 0.118 0.000 1.159 210 T CB -0.016 68.901 68.868 0.081 0.000 0.863 210 T HN 0.461 nan 8.240 nan 0.000 0.434 211 E N 0.872 121.136 120.200 0.107 0.000 2.047 211 E HA -0.039 4.311 4.350 0.000 0.000 0.191 211 E C 2.704 179.391 176.600 0.145 0.000 0.987 211 E CA 0.956 57.419 56.400 0.104 0.000 0.799 211 E CB -0.283 29.467 29.700 0.083 0.000 0.752 211 E HN 0.498 nan 8.360 nan 0.000 0.449 212 A N 1.478 124.404 122.820 0.177 0.000 1.940 212 A HA -0.195 4.125 4.320 0.000 0.000 0.219 212 A C 2.184 179.956 177.584 0.313 0.000 1.176 212 A CA 1.124 53.316 52.037 0.260 0.000 0.631 212 A CB -0.574 18.532 19.000 0.176 0.000 0.814 212 A HN 0.224 nan 8.150 nan 0.000 0.446 213 L N 0.578 121.978 121.223 0.295 0.000 2.079 213 L HA -0.145 4.195 4.340 0.000 0.000 0.210 213 L C 2.700 179.630 176.870 0.101 0.000 1.081 213 L CA 2.827 57.783 54.840 0.193 0.000 0.752 213 L CB -0.949 41.196 42.059 0.144 0.000 0.896 213 L HN 0.582 nan 8.230 nan 0.000 0.433 214 T N -3.469 111.149 114.554 0.106 0.000 3.025 214 T HA -0.178 4.172 4.350 0.000 0.000 0.270 214 T C 1.797 176.547 174.700 0.083 0.000 1.126 214 T CA 1.211 63.352 62.100 0.067 0.000 1.105 214 T CB -0.403 68.498 68.868 0.056 0.000 0.884 214 T HN 0.410 nan 8.240 nan 0.000 0.522 215 R N 0.303 120.897 120.500 0.157 0.000 2.393 215 R HA 0.354 4.694 4.340 0.000 0.000 0.244 215 R C -0.237 176.195 176.300 0.220 0.000 0.920 215 R CA -0.237 55.964 56.100 0.169 0.000 1.076 215 R CB 0.561 30.967 30.300 0.176 0.000 1.119 215 R HN 0.268 nan 8.270 nan 0.000 0.524 216 V N 3.145 123.182 119.914 0.205 0.000 2.450 216 V HA -0.021 4.099 4.120 0.000 0.000 0.281 216 V C 1.448 177.568 176.094 0.044 0.000 1.019 216 V CA 0.544 62.930 62.300 0.143 0.000 1.062 216 V CB 0.457 32.279 31.823 -0.002 0.000 0.979 216 V HN 0.348 nan 8.190 nan 0.000 0.477 217 I N 2.376 122.967 120.570 0.036 0.000 3.939 217 I HA 0.695 4.865 4.170 0.000 0.000 0.313 217 I C 0.755 176.838 176.117 -0.057 0.000 1.274 217 I CA 0.345 61.633 61.300 -0.020 0.000 1.301 217 I CB 0.411 38.400 38.000 -0.019 0.000 1.105 217 I HN 0.537 nan 8.210 nan 0.000 0.427 218 A N 1.288 124.087 122.820 -0.035 0.000 2.594 218 A HA 0.750 5.070 4.320 0.000 0.000 0.295 218 A C -1.506 176.066 177.584 -0.018 0.000 1.071 218 A CA -0.498 51.511 52.037 -0.046 0.000 0.685 218 A CB 1.691 20.672 19.000 -0.031 0.000 1.285 218 A HN 0.280 nan 8.150 nan 0.000 0.405 219 I N 1.474 122.062 120.570 0.030 0.000 2.474 219 I HA 0.617 4.787 4.170 0.000 0.000 0.294 219 I C -1.053 175.160 176.117 0.159 0.000 1.005 219 I CA -0.987 60.361 61.300 0.081 0.000 1.113 219 I CB 1.799 39.884 38.000 0.143 0.000 1.289 219 I HN 0.411 nan 8.210 nan 0.000 0.436 220 V N 7.934 127.875 119.914 0.044 0.000 2.455 220 V HA 0.341 4.461 4.120 0.000 0.000 0.273 220 V C 0.194 176.321 176.094 0.056 0.000 1.045 220 V CA -0.115 62.190 62.300 0.010 0.000 0.976 220 V CB 0.918 32.611 31.823 -0.215 0.000 0.993 220 V HN 0.572 nan 8.190 nan 0.000 0.475 221 V N 3.000 122.964 119.914 0.083 0.000 3.158 221 V HA 0.752 4.872 4.120 0.000 0.000 0.311 221 V C -0.794 175.304 176.094 0.006 0.000 1.181 221 V CA -1.093 61.219 62.300 0.020 0.000 1.054 221 V CB 2.232 34.014 31.823 -0.068 0.000 1.085 221 V HN 0.670 nan 8.190 nan 0.000 0.446 222 Q N 2.675 122.469 119.800 -0.010 0.000 2.430 222 Q HA 0.533 4.873 4.340 0.000 0.000 0.245 222 Q C -2.057 173.913 176.000 -0.051 0.000 1.021 222 Q CA -2.049 53.744 55.803 -0.017 0.000 0.867 222 Q CB 1.700 30.445 28.738 0.012 0.000 1.210 222 Q HN 0.642 nan 8.270 nan 0.000 0.487 223 P HA 0.116 nan 4.420 nan 0.000 0.241 223 P C -0.003 177.285 177.300 -0.020 0.000 1.191 223 P CA 0.933 63.865 63.100 -0.280 0.000 0.771 223 P CB 0.336 31.405 31.700 -1.051 0.000 0.929 224 G N -1.156 107.642 108.800 -0.003 0.000 2.427 224 G HA2 -0.079 3.881 3.960 0.000 0.000 0.193 224 G HA3 -0.079 3.881 3.960 0.000 0.000 0.193 224 G C -0.644 174.299 174.900 0.072 0.000 1.086 224 G CA -0.470 44.654 45.100 0.041 0.000 0.818 224 G HN 0.324 nan 8.290 nan 0.000 0.490 225 V N -0.125 119.812 119.914 0.039 0.000 2.686 225 V HA 0.904 5.024 4.120 0.000 0.000 0.306 225 V C -0.248 175.886 176.094 0.067 0.000 1.065 225 V CA -0.168 62.166 62.300 0.056 0.000 0.894 225 V CB 2.077 33.911 31.823 0.019 0.000 1.004 225 V HN 0.752 nan 8.190 nan 0.000 0.424 226 E N 4.354 124.606 120.200 0.088 0.000 2.398 226 E HA 0.587 4.937 4.350 0.000 0.000 0.280 226 E C -1.885 174.798 176.600 0.139 0.000 1.122 226 E CA -0.566 55.868 56.400 0.057 0.000 0.873 226 E CB 1.652 31.330 29.700 -0.035 0.000 1.294 226 E HN 0.509 nan 8.360 nan 0.000 0.435 227 F N 0.294 120.265 119.950 0.035 0.000 2.601 227 F HA 0.837 5.364 4.527 0.000 0.000 0.309 227 F C -0.490 175.301 175.800 -0.015 0.000 1.089 227 F CA -0.871 57.132 58.000 0.006 0.000 0.940 227 F CB 1.626 40.676 39.000 0.084 0.000 1.273 227 F HN 0.291 nan 8.300 nan 0.000 0.450 228 D N -0.225 120.209 120.400 0.056 0.000 2.668 228 D HA 0.295 4.935 4.640 0.000 0.000 0.249 228 D C 1.191 177.509 176.300 0.030 0.000 1.150 228 D CA -0.335 53.627 54.000 -0.063 0.000 1.090 228 D CB 0.765 41.532 40.800 -0.055 0.000 1.244 228 D HN 0.675 nan 8.370 nan 0.000 0.636 229 H N -0.473 118.693 119.070 0.161 0.000 2.319 229 H HA -0.048 4.508 4.556 0.000 0.000 0.299 229 H C 0.856 176.235 175.328 0.086 0.000 1.092 229 H CA 1.501 57.646 56.048 0.162 0.000 1.302 229 H CB 0.065 29.914 29.762 0.144 0.000 1.373 229 H HN 0.108 nan 8.280 nan 0.000 0.497 230 S N 0.229 116.033 115.700 0.172 0.000 2.901 230 S HA 0.138 4.608 4.470 0.000 0.000 0.248 230 S C -0.592 174.031 174.600 0.038 0.000 1.021 230 S CA -0.631 57.616 58.200 0.078 0.000 1.090 230 S CB -0.354 62.894 63.200 0.079 0.000 1.039 230 S HN 0.403 nan 8.310 nan 0.000 0.514 231 N N 1.143 119.859 118.700 0.026 0.000 2.371 231 N HA 0.400 5.140 4.740 0.000 0.000 0.280 231 N C -1.823 173.685 175.510 -0.004 0.000 1.084 231 N CA -0.308 52.750 53.050 0.014 0.000 0.892 231 N CB 1.645 40.150 38.487 0.030 0.000 1.653 231 N HN 0.287 nan 8.380 nan 0.000 0.480 232 I N 3.668 124.205 120.570 -0.054 0.000 2.406 232 I HA 0.375 4.545 4.170 0.000 0.000 0.290 232 I C 0.137 176.114 176.117 -0.233 0.000 0.999 232 I CA -0.797 60.408 61.300 -0.157 0.000 1.124 232 I CB 1.864 39.656 38.000 -0.346 0.000 1.289 232 I HN 0.374 nan 8.210 nan 0.000 0.441 233 I N 5.802 126.292 120.570 -0.134 0.000 2.308 233 I HA 0.146 4.316 4.170 0.000 0.000 0.293 233 I C 0.409 176.454 176.117 -0.119 0.000 1.078 233 I CA -0.171 61.080 61.300 -0.080 0.000 1.292 233 I CB -0.464 37.530 38.000 -0.011 0.000 1.423 233 I HN 0.448 nan 8.210 nan 0.000 0.493 234 H N 5.430 124.527 119.070 0.045 0.000 2.610 234 H HA 0.059 4.615 4.556 0.000 0.000 0.336 234 H C -0.253 175.115 175.328 0.067 0.000 1.087 234 H CA -0.317 55.758 56.048 0.044 0.000 1.405 234 H CB 0.926 30.695 29.762 0.011 0.000 1.460 234 H HN 0.394 nan 8.280 nan 0.000 0.538 235 Y N 2.394 122.727 120.300 0.055 0.000 2.811 235 Y HA -0.104 4.446 4.550 0.000 0.000 0.334 235 Y C 0.032 175.945 175.900 0.022 0.000 1.247 235 Y CA 0.377 58.476 58.100 -0.003 0.000 1.526 235 Y CB 0.363 38.801 38.460 -0.036 0.000 1.284 235 Y HN 0.528 nan 8.280 nan 0.000 0.586 236 Q N 8.837 128.325 119.800 -0.519 0.000 2.523 236 Q HA 0.210 4.550 4.340 0.000 0.000 0.251 236 Q C -1.834 173.714 176.000 -0.753 0.000 1.033 236 Q CA -1.961 53.562 55.803 -0.468 0.000 0.746 236 Q CB 1.517 30.132 28.738 -0.206 0.000 1.189 236 Q HN 0.523 nan 8.270 nan 0.000 0.508 237 P HA -0.271 nan 4.420 nan 0.000 0.216 237 P C 0.931 178.113 177.300 -0.196 0.000 1.154 237 P CA 1.414 64.176 63.100 -0.564 0.000 0.865 237 P CB 0.429 32.038 31.700 -0.152 0.000 0.789 238 Q N 0.441 120.157 119.800 -0.141 0.000 2.061 238 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 238 Q C 2.098 178.075 176.000 -0.038 0.000 0.984 238 Q CA 1.556 57.328 55.803 -0.053 0.000 0.846 238 Q CB -1.023 27.688 28.738 -0.046 0.000 0.902 238 Q HN 0.503 nan 8.270 nan 0.000 0.421 239 E N 0.034 120.186 120.200 -0.079 0.000 2.409 239 E HA -0.041 4.309 4.350 0.000 0.000 0.198 239 E C 1.056 177.662 176.600 0.010 0.000 1.024 239 E CA 0.689 57.062 56.400 -0.044 0.000 0.861 239 E CB 0.086 29.747 29.700 -0.066 0.000 0.788 239 E HN 0.300 nan 8.360 nan 0.000 0.521 240 A N 0.084 122.930 122.820 0.042 0.000 2.430 240 A HA 0.062 4.383 4.320 0.000 0.000 0.243 240 A C 1.692 179.432 177.584 0.260 0.000 1.254 240 A CA -0.178 51.976 52.037 0.195 0.000 0.914 240 A CB 0.312 19.521 19.000 0.348 0.000 0.998 240 A HN -0.009 nan 8.150 nan 0.000 0.515 241 Q N 0.413 120.315 119.800 0.170 0.000 2.124 241 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 241 Q C 2.137 178.252 176.000 0.192 0.000 0.977 241 Q CA 2.051 57.960 55.803 0.177 0.000 0.850 241 Q CB -0.484 28.322 28.738 0.113 0.000 0.901 241 Q HN 0.629 nan 8.270 nan 0.000 0.429 242 A N -0.094 122.821 122.820 0.159 0.000 1.877 242 A HA -0.172 4.148 4.320 0.000 0.000 0.216 242 A C 2.086 179.819 177.584 0.249 0.000 1.186 242 A CA 1.382 53.516 52.037 0.162 0.000 0.620 242 A CB -0.811 18.246 19.000 0.095 0.000 0.822 242 A HN 0.427 nan 8.150 nan 0.000 0.443 243 L N -0.838 120.549 121.223 0.272 0.000 2.012 243 L HA -0.232 4.108 4.340 0.000 0.000 0.210 243 L C 3.136 180.328 176.870 0.537 0.000 1.073 243 L CA 1.191 56.262 54.840 0.385 0.000 0.748 243 L CB -0.543 41.687 42.059 0.284 0.000 0.891 243 L HN 0.459 nan 8.230 nan 0.000 0.431 244 A N -0.673 122.410 122.820 0.438 0.000 1.933 244 A HA -0.263 4.057 4.320 0.000 0.000 0.218 244 A C 2.185 179.980 177.584 0.351 0.000 1.175 244 A CA 1.668 53.956 52.037 0.419 0.000 0.628 244 A CB -0.443 18.767 19.000 0.350 0.000 0.814 244 A HN 0.499 nan 8.150 nan 0.000 0.444 245 Q N -2.269 117.698 119.800 0.278 0.000 2.083 245 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 245 Q C 1.914 178.008 176.000 0.157 0.000 0.969 245 Q CA 1.528 57.445 55.803 0.190 0.000 0.838 245 Q CB -0.245 28.595 28.738 0.170 0.000 0.900 245 Q HN 0.896 nan 8.270 nan 0.000 0.436 246 W N 0.999 122.345 121.300 0.077 0.000 2.379 246 W HA -0.188 4.472 4.660 0.000 0.000 0.307 246 W C 1.759 178.252 176.519 -0.044 0.000 1.200 246 W CA 0.887 58.256 57.345 0.040 0.000 1.297 246 W CB -0.283 29.232 29.460 0.091 0.000 1.140 246 W HN 0.083 nan 8.180 nan 0.000 0.507 247 I N 1.626 122.141 120.570 -0.092 0.000 2.423 247 I HA -0.280 3.890 4.170 0.000 0.000 0.254 247 I C 2.132 177.874 176.117 -0.626 0.000 1.151 247 I CA 1.841 62.793 61.300 -0.581 0.000 1.421 247 I CB -0.685 36.854 38.000 -0.768 0.000 1.079 247 I HN 0.143 nan 8.210 nan 0.000 0.431 248 E N -0.073 119.840 120.200 -0.477 0.000 2.153 248 E HA -0.208 4.142 4.350 0.000 0.000 0.194 248 E C 1.230 177.606 176.600 -0.374 0.000 0.988 248 E CA 1.237 57.366 56.400 -0.451 0.000 0.811 248 E CB -0.147 29.376 29.700 -0.295 0.000 0.746 248 E HN 0.604 nan 8.360 nan 0.000 0.466 249 N N 0.166 118.618 118.700 -0.413 0.000 2.461 249 N HA -0.040 4.700 4.740 0.000 0.000 0.188 249 N C 0.139 175.394 175.510 -0.425 0.000 1.134 249 N CA 0.554 53.385 53.050 -0.365 0.000 0.878 249 N CB 0.446 38.738 38.487 -0.325 0.000 0.972 249 N HN 0.115 nan 8.380 nan 0.000 0.456 250 T N -2.679 111.556 114.554 -0.532 0.000 2.922 250 T HA 0.495 4.845 4.350 0.000 0.000 0.281 250 T C 0.431 174.939 174.700 -0.319 0.000 1.005 250 T CA -0.940 60.886 62.100 -0.457 0.000 0.982 250 T CB 1.728 70.233 68.868 -0.605 0.000 1.158 250 T HN -0.144 nan 8.240 nan 0.000 0.566 254 Y N 0.868 121.065 120.300 -0.172 0.000 2.299 254 Y HA 0.684 5.234 4.550 0.000 0.000 0.326 254 Y C 0.614 176.530 175.900 0.026 0.000 1.164 254 Y CA -0.042 58.021 58.100 -0.062 0.000 1.234 254 Y CB 1.148 39.529 38.460 -0.132 0.000 1.219 254 Y HN 0.906 nan 8.280 nan 0.000 0.497 255 E N 1.833 122.191 120.200 0.264 0.000 2.156 255 E HA 0.681 5.031 4.350 0.000 0.000 0.279 255 E C -1.322 175.475 176.600 0.328 0.000 0.965 255 E CA -0.741 55.792 56.400 0.221 0.000 0.789 255 E CB 0.756 30.526 29.700 0.118 0.000 1.098 255 E HN 0.733 nan 8.360 nan 0.000 0.397 256 A N 5.154 128.165 122.820 0.319 0.000 2.317 256 A HA 0.438 4.758 4.320 0.000 0.000 0.327 256 A C -1.008 176.771 177.584 0.325 0.000 1.178 256 A CA -0.554 51.658 52.037 0.292 0.000 0.817 256 A CB 0.670 19.754 19.000 0.140 0.000 1.189 256 A HN 0.806 nan 8.150 nan 0.000 0.489 257 H N 0.459 119.591 119.070 0.103 0.000 2.595 257 H HA 0.391 4.947 4.556 0.000 0.000 0.346 257 H C 0.238 175.664 175.328 0.162 0.000 1.181 257 H CA -0.041 56.090 56.048 0.138 0.000 1.242 257 H CB 1.455 31.318 29.762 0.167 0.000 1.652 257 H HN 0.865 nan 8.280 nan 0.000 0.548 258 S N 0.349 116.236 115.700 0.311 0.000 3.641 258 S HA -0.195 4.275 4.470 0.000 0.000 0.346 258 S C 1.286 176.140 174.600 0.424 0.000 1.074 258 S CA 0.932 59.370 58.200 0.397 0.000 1.026 258 S CB -1.411 61.923 63.200 0.223 0.000 0.908 258 S HN 0.943 nan 8.310 nan 0.000 0.479 259 T N -2.233 112.521 114.554 0.334 0.000 3.129 259 T HA 0.204 4.554 4.350 0.000 0.000 0.251 259 T C 0.090 175.015 174.700 0.374 0.000 1.117 259 T CA 0.101 62.409 62.100 0.346 0.000 1.034 259 T CB -0.296 68.804 68.868 0.386 0.000 0.968 259 T HN 0.397 nan 8.240 nan 0.000 0.526 260 D N 1.673 122.184 120.400 0.184 0.000 2.472 260 D HA 0.189 4.829 4.640 0.000 0.000 0.237 260 D C -0.122 176.045 176.300 -0.222 0.000 1.141 260 D CA 0.399 54.239 54.000 -0.267 0.000 0.875 260 D CB -0.137 40.052 40.800 -1.019 0.000 1.192 260 D HN 0.371 nan 8.370 nan 0.000 0.450 261 Y N -1.735 118.546 120.300 -0.031 0.000 4.879 261 Y HA -0.259 4.291 4.550 0.000 0.000 0.247 261 Y C 0.592 176.447 175.900 -0.075 0.000 0.985 261 Y CA 0.282 58.314 58.100 -0.113 0.000 2.000 261 Y CB -1.981 36.309 38.460 -0.284 0.000 1.519 261 Y HN 0.411 nan 8.280 nan 0.000 0.613 262 Q N 0.789 120.571 119.800 -0.030 0.000 2.396 262 Q HA 0.429 4.769 4.340 0.000 0.000 0.221 262 Q C 1.008 176.799 176.000 -0.349 0.000 1.025 262 Q CA 0.452 56.103 55.803 -0.253 0.000 0.946 262 Q CB 0.744 29.112 28.738 -0.617 0.000 1.224 262 Q HN 0.422 nan 8.270 nan 0.000 0.539 263 T N -2.393 112.011 114.554 -0.251 0.000 2.828 263 T HA 0.250 4.600 4.350 0.000 0.000 0.290 263 T C 1.193 175.700 174.700 -0.322 0.000 1.019 263 T CA -0.513 61.460 62.100 -0.212 0.000 1.031 263 T CB 1.001 69.793 68.868 -0.126 0.000 1.001 263 T HN 0.499 nan 8.240 nan 0.000 0.531 264 R N 0.347 120.763 120.500 -0.140 0.000 2.179 264 R HA -0.165 4.175 4.340 0.000 0.000 0.238 264 R C 2.780 179.154 176.300 0.124 0.000 1.119 264 R CA 2.641 58.701 56.100 -0.068 0.000 0.915 264 R CB -1.355 28.647 30.300 -0.498 0.000 0.870 264 R HN 0.837 nan 8.270 nan 0.000 0.432 265 T N 0.315 114.892 114.554 0.040 0.000 2.685 265 T HA -0.245 4.105 4.350 0.000 0.000 0.268 265 T C 1.734 176.603 174.700 0.282 0.000 1.034 265 T CA 1.570 63.794 62.100 0.206 0.000 1.149 265 T CB -0.350 68.561 68.868 0.073 0.000 0.860 265 T HN 0.508 nan 8.240 nan 0.000 0.449 266 A N 0.482 123.360 122.820 0.097 0.000 1.858 266 A HA -0.073 4.247 4.320 0.000 0.000 0.216 266 A C 2.018 179.646 177.584 0.074 0.000 1.190 266 A CA 1.473 53.570 52.037 0.099 0.000 0.617 266 A CB -1.066 17.906 19.000 -0.047 0.000 0.827 266 A HN 0.542 nan 8.150 nan 0.000 0.443 267 Y N -2.090 118.273 120.300 0.104 0.000 2.207 267 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 267 Y C 2.167 178.186 175.900 0.198 0.000 1.156 267 Y CA 0.808 58.935 58.100 0.045 0.000 1.182 267 Y CB -0.992 37.417 38.460 -0.085 0.000 0.979 267 Y HN 0.614 nan 8.280 nan 0.000 0.521 268 W N 1.298 122.803 121.300 0.342 0.000 2.355 268 W HA -0.160 4.500 4.660 0.000 0.000 0.309 268 W C 2.087 178.808 176.519 0.336 0.000 1.206 268 W CA 2.152 59.703 57.345 0.344 0.000 1.284 268 W CB -0.171 29.466 29.460 0.295 0.000 1.145 268 W HN 0.098 nan 8.180 nan 0.000 0.502 269 E N -0.044 120.476 120.200 0.533 0.000 2.150 269 E HA -0.212 4.138 4.350 0.000 0.000 0.193 269 E C 2.180 178.949 176.600 0.282 0.000 0.985 269 E CA 1.351 58.018 56.400 0.445 0.000 0.814 269 E CB -0.480 29.557 29.700 0.561 0.000 0.752 269 E HN 0.333 nan 8.360 nan 0.000 0.466 270 L N 0.307 121.591 121.223 0.102 0.000 2.017 270 L HA -0.187 4.153 4.340 0.000 0.000 0.208 270 L C 2.418 179.370 176.870 0.136 0.000 1.073 270 L CA 0.835 55.650 54.840 -0.042 0.000 0.745 270 L CB -0.296 41.630 42.059 -0.222 0.000 0.894 270 L HN 0.052 nan 8.230 nan 0.000 0.432 271 V N -0.284 119.631 119.914 0.001 0.000 2.343 271 V HA -0.288 3.832 4.120 0.000 0.000 0.247 271 V C 2.644 178.558 176.094 -0.300 0.000 1.051 271 V CA 1.778 63.986 62.300 -0.153 0.000 1.036 271 V CB -0.715 30.900 31.823 -0.347 0.000 0.654 271 V HN 0.468 nan 8.190 nan 0.000 0.451 272 R N 0.346 120.599 120.500 -0.412 0.000 2.117 272 R HA -0.216 4.124 4.340 0.000 0.000 0.243 272 R C 1.387 177.450 176.300 -0.395 0.000 1.143 272 R CA 2.111 57.984 56.100 -0.378 0.000 0.968 272 R CB -0.310 29.766 30.300 -0.373 0.000 0.863 272 R HN 0.464 nan 8.270 nan 0.000 0.444 273 D N -0.368 119.941 120.400 -0.151 0.000 2.319 273 D HA -0.002 4.638 4.640 0.000 0.000 0.230 273 D C -0.215 175.953 176.300 -0.220 0.000 1.094 273 D CA 0.406 54.364 54.000 -0.070 0.000 0.856 273 D CB 0.072 41.139 40.800 0.445 0.000 0.915 273 D HN 0.380 nan 8.370 nan 0.000 0.517 274 H N -1.783 117.306 119.070 0.032 0.000 3.257 274 H HA -0.182 4.374 4.556 0.000 0.000 0.222 274 H C -0.373 174.773 175.328 -0.303 0.000 1.143 274 H CA 0.307 56.300 56.048 -0.092 0.000 1.152 274 H CB -2.399 27.280 29.762 -0.138 0.000 1.188 274 H HN 0.211 nan 8.280 nan 0.000 0.315 275 F N 1.067 121.114 119.950 0.160 0.000 2.605 275 F HA 0.454 4.981 4.527 0.000 0.000 0.352 275 F C 1.499 177.290 175.800 -0.015 0.000 1.236 275 F CA 0.504 58.567 58.000 0.104 0.000 1.267 275 F CB 0.493 39.513 39.000 0.032 0.000 1.632 275 F HN 0.252 nan 8.300 nan 0.000 0.639 276 A N 1.899 124.699 122.820 -0.034 0.000 2.195 276 A HA 0.297 4.617 4.320 0.000 0.000 0.210 276 A C 0.751 178.304 177.584 -0.052 0.000 1.165 276 A CA 0.315 52.260 52.037 -0.154 0.000 0.806 276 A CB -0.142 18.524 19.000 -0.557 0.000 0.847 276 A HN 0.508 nan 8.150 nan 0.000 0.482 277 I N 1.121 121.698 120.570 0.011 0.000 2.355 277 I HA 0.359 4.529 4.170 0.000 0.000 0.288 277 I C -1.190 174.975 176.117 0.080 0.000 0.999 277 I CA -0.311 61.006 61.300 0.028 0.000 1.163 277 I CB 1.582 39.588 38.000 0.009 0.000 1.316 277 I HN 0.013 nan 8.210 nan 0.000 0.454 278 L N 7.076 128.341 121.223 0.071 0.000 2.342 278 L HA 0.456 4.796 4.340 0.000 0.000 0.276 278 L C -0.284 176.598 176.870 0.020 0.000 0.997 278 L CA -0.717 54.197 54.840 0.123 0.000 0.838 278 L CB 1.394 43.595 42.059 0.238 0.000 1.224 278 L HN 0.492 nan 8.230 nan 0.000 0.416 279 K N 3.019 123.415 120.400 -0.007 0.000 2.276 279 K HA 0.482 4.802 4.320 0.000 0.000 0.285 279 K C -0.721 175.835 176.600 -0.073 0.000 1.062 279 K CA -0.315 55.909 56.287 -0.106 0.000 0.918 279 K CB 2.480 34.842 32.500 -0.230 0.000 1.055 279 K HN 0.272 nan 8.250 nan 0.000 0.477 280 V N 1.935 121.717 119.914 -0.221 0.000 2.864 280 V HA 0.759 4.879 4.120 0.000 0.000 0.314 280 V C 0.117 176.119 176.094 -0.153 0.000 1.073 280 V CA 0.085 62.242 62.300 -0.237 0.000 0.956 280 V CB 1.768 33.206 31.823 -0.641 0.000 1.023 280 V HN 0.967 nan 8.190 nan 0.000 0.435 281 G N 4.146 112.886 108.800 -0.099 0.000 3.584 281 G HA2 0.190 4.150 3.960 0.000 0.000 0.152 281 G HA3 0.190 4.150 3.960 0.000 0.000 0.152 281 G C -1.774 173.109 174.900 -0.029 0.000 1.298 281 G CA 0.756 45.835 45.100 -0.035 0.000 0.935 281 G HN 0.544 nan 8.290 nan 0.000 0.516 282 P HA -0.069 nan 4.420 nan 0.000 0.217 282 P C 2.095 179.367 177.300 -0.046 0.000 1.151 282 P CA 2.467 65.605 63.100 0.064 0.000 0.849 282 P CB -0.036 31.779 31.700 0.191 0.000 0.787 283 A N -1.247 121.342 122.820 -0.385 0.000 1.972 283 A HA -0.152 4.168 4.320 0.000 0.000 0.219 283 A C 2.160 179.675 177.584 -0.115 0.000 1.169 283 A CA 1.360 53.079 52.037 -0.530 0.000 0.635 283 A CB -1.489 17.017 19.000 -0.823 0.000 0.810 283 A HN 0.144 nan 8.150 nan 0.000 0.446 284 L N -0.474 120.685 121.223 -0.108 0.000 2.068 284 L HA -0.110 4.230 4.340 0.000 0.000 0.204 284 L C 2.914 179.752 176.870 -0.053 0.000 1.076 284 L CA 1.720 56.511 54.840 -0.082 0.000 0.753 284 L CB -0.770 41.221 42.059 -0.113 0.000 0.910 284 L HN 0.558 nan 8.230 nan 0.000 0.439 285 T N -2.745 111.802 114.554 -0.012 0.000 2.951 285 T HA -0.172 4.178 4.350 0.000 0.000 0.268 285 T C 1.666 176.413 174.700 0.078 0.000 1.073 285 T CA 0.609 62.698 62.100 -0.018 0.000 1.134 285 T CB -0.563 68.347 68.868 0.070 0.000 0.884 285 T HN 0.163 nan 8.240 nan 0.000 0.479 286 F N 2.784 122.733 119.950 -0.001 0.000 2.102 286 F HA 0.126 4.653 4.527 0.000 0.000 0.298 286 F C 2.629 178.411 175.800 -0.031 0.000 1.105 286 F CA 0.917 58.935 58.000 0.030 0.000 1.239 286 F CB -0.805 38.285 39.000 0.148 0.000 0.991 286 F HN 0.230 nan 8.300 nan 0.000 0.474 287 A N 0.610 123.570 122.820 0.233 0.000 1.883 287 A HA -0.229 4.091 4.320 0.000 0.000 0.217 287 A C 2.244 179.768 177.584 -0.099 0.000 1.186 287 A CA 1.928 54.005 52.037 0.068 0.000 0.624 287 A CB -1.411 17.609 19.000 0.034 0.000 0.822 287 A HN 0.599 nan 8.150 nan 0.000 0.444 288 L N -0.805 120.315 121.223 -0.173 0.000 2.042 288 L HA -0.189 4.151 4.340 0.000 0.000 0.210 288 L C 2.594 179.267 176.870 -0.328 0.000 1.076 288 L CA 2.166 56.816 54.840 -0.315 0.000 0.749 288 L CB -0.326 41.429 42.059 -0.505 0.000 0.893 288 L HN 0.389 nan 8.230 nan 0.000 0.432 289 R N 0.266 120.604 120.500 -0.269 0.000 2.075 289 R HA -0.187 4.154 4.340 0.000 0.000 0.232 289 R C 2.052 178.115 176.300 -0.396 0.000 1.126 289 R CA 2.083 58.041 56.100 -0.237 0.000 0.963 289 R CB -0.428 29.757 30.300 -0.191 0.000 0.858 289 R HN 0.576 nan 8.270 nan 0.000 0.435 290 E N -0.110 119.862 120.200 -0.381 0.000 2.085 290 E HA -0.189 4.161 4.350 0.000 0.000 0.194 290 E C 1.928 178.491 176.600 -0.060 0.000 0.994 290 E CA 1.430 57.687 56.400 -0.237 0.000 0.801 290 E CB -0.115 29.497 29.700 -0.147 0.000 0.743 290 E HN 0.438 nan 8.360 nan 0.000 0.453 291 A N 1.329 124.099 122.820 -0.083 0.000 1.873 291 A HA -0.171 4.149 4.320 0.000 0.000 0.215 291 A C 2.128 179.708 177.584 -0.007 0.000 1.186 291 A CA 0.999 53.008 52.037 -0.048 0.000 0.616 291 A CB -0.395 18.541 19.000 -0.106 0.000 0.823 291 A HN 0.107 nan 8.150 nan 0.000 0.442 292 I N -1.014 119.545 120.570 -0.018 0.000 2.163 292 I HA -0.219 3.951 4.170 0.000 0.000 0.243 292 I C 2.340 178.601 176.117 0.239 0.000 1.085 292 I CA 1.460 62.809 61.300 0.081 0.000 1.347 292 I CB -1.637 36.410 38.000 0.079 0.000 1.044 292 I HN 0.254 nan 8.210 nan 0.000 0.408 293 F N 1.242 121.181 119.950 -0.018 0.000 2.134 293 F HA -0.111 4.416 4.527 0.000 0.000 0.299 293 F C 2.629 178.383 175.800 -0.075 0.000 1.097 293 F CA 1.018 59.000 58.000 -0.031 0.000 1.264 293 F CB -1.285 37.700 39.000 -0.026 0.000 1.001 293 F HN 0.040 nan 8.300 nan 0.000 0.479 294 A N 0.044 122.947 122.820 0.139 0.000 1.902 294 A HA -0.131 4.189 4.320 0.000 0.000 0.217 294 A C 2.331 179.867 177.584 -0.080 0.000 1.181 294 A CA 1.423 53.465 52.037 0.008 0.000 0.623 294 A CB -1.091 17.968 19.000 0.098 0.000 0.818 294 A HN 0.363 nan 8.150 nan 0.000 0.443 295 L N -0.801 120.414 121.223 -0.013 0.000 2.056 295 L HA -0.175 4.165 4.340 0.000 0.000 0.207 295 L C 3.100 179.939 176.870 -0.052 0.000 1.078 295 L CA 0.971 55.797 54.840 -0.024 0.000 0.749 295 L CB -0.552 41.509 42.059 0.003 0.000 0.901 295 L HN 0.437 nan 8.230 nan 0.000 0.433 296 A N -0.280 122.514 122.820 -0.044 0.000 1.908 296 A HA -0.301 4.019 4.320 0.000 0.000 0.218 296 A C 2.216 179.718 177.584 -0.138 0.000 1.181 296 A CA 2.033 54.025 52.037 -0.075 0.000 0.627 296 A CB -0.540 18.411 19.000 -0.082 0.000 0.818 296 A HN 0.414 nan 8.150 nan 0.000 0.445 297 Q N 0.092 119.763 119.800 -0.215 0.000 2.084 297 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 297 Q C 1.729 177.544 176.000 -0.308 0.000 0.978 297 Q CA 1.882 57.492 55.803 -0.322 0.000 0.844 297 Q CB -0.508 27.890 28.738 -0.566 0.000 0.898 297 Q HN 0.676 nan 8.270 nan 0.000 0.426 298 I N 0.562 120.956 120.570 -0.293 0.000 2.127 298 I HA -0.312 3.858 4.170 0.000 0.000 0.241 298 I C 2.499 178.573 176.117 -0.071 0.000 1.075 298 I CA 1.846 63.064 61.300 -0.137 0.000 1.334 298 I CB -0.504 37.462 38.000 -0.058 0.000 1.040 298 I HN 0.431 nan 8.210 nan 0.000 0.405 299 E N 0.792 120.955 120.200 -0.063 0.000 2.086 299 E HA -0.342 4.008 4.350 0.000 0.000 0.200 299 E C 2.203 178.778 176.600 -0.041 0.000 1.012 299 E CA 1.827 58.204 56.400 -0.038 0.000 0.812 299 E CB -0.113 29.569 29.700 -0.031 0.000 0.743 299 E HN 0.527 nan 8.360 nan 0.000 0.453 300 Q N -0.277 119.485 119.800 -0.063 0.000 2.152 300 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 300 Q C 1.975 177.954 176.000 -0.034 0.000 0.985 300 Q CA 1.967 57.738 55.803 -0.054 0.000 0.863 300 Q CB -0.014 28.679 28.738 -0.075 0.000 0.904 300 Q HN 0.424 nan 8.270 nan 0.000 0.422 301 E N -0.510 119.671 120.200 -0.032 0.000 2.276 301 E HA -0.000 4.350 4.350 0.000 0.000 0.193 301 E C 1.773 178.374 176.600 0.003 0.000 0.983 301 E CA 0.319 56.714 56.400 -0.007 0.000 0.861 301 E CB 0.338 30.044 29.700 0.011 0.000 0.817 301 E HN 0.299 nan 8.360 nan 0.000 0.485 302 L N 0.574 121.797 121.223 0.000 0.000 2.357 302 L HA 0.128 4.468 4.340 0.000 0.000 0.211 302 L C 0.686 177.559 176.870 0.005 0.000 1.075 302 L CA 0.053 54.898 54.840 0.008 0.000 0.830 302 L CB 0.367 42.434 42.059 0.013 0.000 0.996 302 L HN 0.061 nan 8.230 nan 0.000 0.467 303 I N 0.970 121.540 120.570 -0.000 0.000 2.396 303 I HA 0.231 4.401 4.170 0.000 0.000 0.292 303 I C 0.786 176.903 176.117 0.000 0.000 0.999 303 I CA -0.669 60.631 61.300 0.001 0.000 1.310 303 I CB 1.204 39.204 38.000 -0.001 0.000 1.404 303 I HN -0.071 nan 8.210 nan 0.000 0.496 304 A N 9.191 132.012 122.820 0.003 0.000 2.565 304 A HA 0.154 4.474 4.320 0.000 0.000 0.237 304 A C -1.162 176.422 177.584 0.000 0.000 1.053 304 A CA -0.534 51.505 52.037 0.002 0.000 0.755 304 A CB -0.568 18.434 19.000 0.004 0.000 0.980 304 A HN 0.634 nan 8.150 nan 0.000 0.506 305 P HA -0.241 nan 4.420 nan 0.000 0.216 305 P C 1.115 178.415 177.300 -0.001 0.000 1.150 305 P CA 1.758 64.857 63.100 -0.002 0.000 0.843 305 P CB -0.009 31.690 31.700 -0.002 0.000 0.787 306 E N -0.490 119.711 120.200 0.002 0.000 2.338 306 E HA -0.133 4.217 4.350 0.000 0.000 0.197 306 E C 0.878 177.480 176.600 0.005 0.000 1.007 306 E CA 0.909 57.311 56.400 0.003 0.000 0.849 306 E CB -0.790 28.913 29.700 0.004 0.000 0.774 306 E HN 0.282 nan 8.360 nan 0.000 0.506 307 N N 0.683 119.385 118.700 0.004 0.000 2.220 307 N HA 0.080 4.820 4.740 0.000 0.000 0.195 307 N C 0.050 175.563 175.510 0.005 0.000 1.123 307 N CA -0.100 52.954 53.050 0.006 0.000 0.874 307 N CB 0.370 38.861 38.487 0.007 0.000 0.995 307 N HN 0.080 nan 8.380 nan 0.000 0.498 308 R N 1.189 121.690 120.500 0.001 0.000 2.585 308 R HA -0.001 4.339 4.340 0.000 0.000 0.275 308 R C 1.552 177.853 176.300 0.001 0.000 1.018 308 R CA 0.186 56.285 56.100 -0.003 0.000 1.072 308 R CB 0.471 30.765 30.300 -0.010 0.000 0.953 308 R HN 0.179 nan 8.270 nan 0.000 0.419 309 S N 2.304 118.006 115.700 0.004 0.000 2.419 309 S HA -0.101 4.369 4.470 0.000 0.000 0.233 309 S C 1.526 176.131 174.600 0.008 0.000 1.016 309 S CA 0.616 58.823 58.200 0.012 0.000 0.974 309 S CB -0.234 62.978 63.200 0.021 0.000 0.786 309 S HN 0.984 nan 8.310 nan 0.000 0.492 310 G N 0.680 109.476 108.800 -0.008 0.000 2.249 310 G HA2 -0.375 3.585 3.960 0.000 0.000 0.273 310 G HA3 -0.375 3.585 3.960 0.000 0.000 0.273 310 G C 0.955 175.842 174.900 -0.021 0.000 1.036 310 G CA 0.708 45.797 45.100 -0.019 0.000 0.824 310 G HN 1.413 nan 8.290 nan 0.000 0.504 311 C N -1.531 117.761 119.300 -0.014 0.000 2.435 311 C HA 0.282 4.742 4.460 0.000 0.000 0.279 311 C C 2.673 177.642 174.990 -0.035 0.000 1.321 311 C CA 1.200 60.223 59.018 0.008 0.000 1.752 311 C CB -1.131 26.643 27.740 0.056 0.000 1.959 311 C HN 0.494 nan 8.230 nan 0.000 0.500 312 L N 1.625 122.782 121.223 -0.109 0.000 2.083 312 L HA -0.049 4.291 4.340 0.000 0.000 0.209 312 L C 3.185 179.950 176.870 -0.175 0.000 1.083 312 L CA 1.609 56.318 54.840 -0.220 0.000 0.752 312 L CB -0.728 41.121 42.059 -0.350 0.000 0.899 312 L HN 0.460 nan 8.230 nan 0.000 0.433 313 A N -0.473 122.277 122.820 -0.116 0.000 1.930 313 A HA -0.061 4.259 4.320 0.000 0.000 0.215 313 A C 2.328 179.873 177.584 -0.066 0.000 1.176 313 A CA 0.982 52.967 52.037 -0.087 0.000 0.632 313 A CB -0.561 18.403 19.000 -0.060 0.000 0.819 313 A HN 0.144 nan 8.150 nan 0.000 0.445 314 V N 0.651 120.537 119.914 -0.046 0.000 2.255 314 V HA -0.323 3.797 4.120 0.000 0.000 0.247 314 V C 2.437 178.493 176.094 -0.063 0.000 1.051 314 V CA 2.293 64.576 62.300 -0.028 0.000 1.018 314 V CB -0.784 31.047 31.823 0.013 0.000 0.641 314 V HN 0.590 nan 8.190 nan 0.000 0.445 315 I N -0.144 120.379 120.570 -0.079 0.000 2.208 315 I HA -0.311 3.859 4.170 0.000 0.000 0.245 315 I C 2.611 178.614 176.117 -0.190 0.000 1.097 315 I CA 2.199 63.417 61.300 -0.137 0.000 1.363 315 I CB -0.415 37.504 38.000 -0.135 0.000 1.051 315 I HN 0.443 nan 8.210 nan 0.000 0.413 316 E N 1.030 121.128 120.200 -0.171 0.000 2.047 316 E HA -0.292 4.058 4.350 0.000 0.000 0.191 316 E C 2.137 178.675 176.600 -0.104 0.000 0.987 316 E CA 1.432 57.730 56.400 -0.171 0.000 0.799 316 E CB -0.011 29.597 29.700 -0.154 0.000 0.752 316 E HN 0.450 nan 8.360 nan 0.000 0.449 317 E N 0.043 120.203 120.200 -0.066 0.000 2.077 317 E HA -0.119 4.231 4.350 0.000 0.000 0.193 317 E C 0.695 177.278 176.600 -0.028 0.000 0.989 317 E CA 0.777 57.163 56.400 -0.023 0.000 0.800 317 E CB 0.158 29.850 29.700 -0.013 0.000 0.746 317 E HN 0.047 nan 8.360 nan 0.000 0.452 321 D N 1.193 121.685 120.400 0.154 0.000 2.305 321 D HA 0.043 4.683 4.640 0.000 0.000 0.206 321 D C 0.294 176.664 176.300 0.116 0.000 0.974 321 D CA 0.881 54.949 54.000 0.114 0.000 0.871 321 D CB 0.533 41.383 40.800 0.083 0.000 0.947 321 D HN 0.385 nan 8.370 nan 0.000 0.516 322 E N 0.926 121.232 120.200 0.177 0.000 3.303 322 E HA 0.128 4.478 4.350 0.000 0.000 0.215 322 E C -1.953 174.792 176.600 0.243 0.000 1.181 322 E CA -1.164 55.357 56.400 0.201 0.000 0.998 322 E CB 1.614 31.494 29.700 0.299 0.000 1.312 322 E HN 0.072 nan 8.360 nan 0.000 0.412 323 P HA -0.139 nan 4.420 nan 0.000 0.249 323 P C 1.238 178.161 177.300 -0.628 0.000 1.229 323 P CA 0.406 63.224 63.100 -0.470 0.000 0.788 323 P CB 0.256 31.543 31.700 -0.689 0.000 1.072 324 Q N -0.189 119.403 119.800 -0.347 0.000 2.133 324 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 324 Q C 1.150 176.875 176.000 -0.459 0.000 0.991 324 Q CA 1.771 57.304 55.803 -0.450 0.000 0.867 324 Q CB -1.467 26.957 28.738 -0.523 0.000 0.911 324 Q HN 0.218 nan 8.270 nan 0.000 0.417 325 Y N -0.318 119.882 120.300 -0.166 0.000 2.561 325 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 325 Y C 1.712 177.567 175.900 -0.075 0.000 1.141 325 Y CA 0.651 58.615 58.100 -0.227 0.000 1.303 325 Y CB -0.069 38.192 38.460 -0.331 0.000 1.015 325 Y HN 0.496 nan 8.280 nan 0.000 0.547 326 W N -1.749 119.601 121.300 0.083 0.000 2.773 326 W HA 0.301 4.961 4.660 0.000 0.000 0.297 326 W C 1.352 177.827 176.519 -0.073 0.000 1.050 326 W CA -0.051 57.214 57.345 -0.133 0.000 1.467 326 W CB -0.396 28.986 29.460 -0.129 0.000 0.977 326 W HN -0.161 nan 8.180 nan 0.000 0.573 327 K N 2.263 122.347 120.400 -0.526 0.000 2.063 327 K HA -0.167 4.153 4.320 0.000 0.000 0.208 327 K C 1.837 178.355 176.600 -0.136 0.000 1.048 327 K CA 2.212 58.151 56.287 -0.581 0.000 0.928 327 K CB -0.262 31.851 32.500 -0.645 0.000 0.713 327 K HN 0.049 nan 8.250 nan 0.000 0.442 328 K N -1.338 119.008 120.400 -0.090 0.000 2.432 328 K HA -0.051 4.269 4.320 0.000 0.000 0.196 328 K C 1.453 177.930 176.600 -0.205 0.000 1.038 328 K CA 0.746 56.943 56.287 -0.150 0.000 0.986 328 K CB 0.061 32.416 32.500 -0.243 0.000 0.782 328 K HN 0.190 nan 8.250 nan 0.000 0.485 329 Y N -0.915 119.376 120.300 -0.014 0.000 2.441 329 Y HA 0.059 4.609 4.550 0.000 0.000 0.288 329 Y C 0.650 176.714 175.900 0.273 0.000 1.118 329 Y CA 0.200 58.334 58.100 0.057 0.000 1.215 329 Y CB 0.332 38.703 38.460 -0.148 0.000 1.118 329 Y HN -0.138 nan 8.280 nan 0.000 0.547 330 Y N 0.299 120.833 120.300 0.390 0.000 2.519 330 Y HA 0.479 5.029 4.550 0.000 0.000 0.324 330 Y C 0.579 176.571 175.900 0.154 0.000 1.214 330 Y CA -2.349 55.883 58.100 0.220 0.000 1.260 330 Y CB 0.367 38.998 38.460 0.285 0.000 1.311 330 Y HN -0.217 nan 8.280 nan 0.000 0.505 331 R N -0.543 120.083 120.500 0.210 0.000 2.707 331 R HA 0.173 4.513 4.340 0.000 0.000 0.270 331 R C 0.993 177.397 176.300 0.173 0.000 1.083 331 R CA 0.643 56.818 56.100 0.123 0.000 1.182 331 R CB 0.300 30.612 30.300 0.021 0.000 1.084 331 R HN 0.839 nan 8.270 nan 0.000 0.528 332 T N -2.378 112.255 114.554 0.132 0.000 3.037 332 T HA 0.080 4.430 4.350 0.000 0.000 0.252 332 T C 1.174 175.958 174.700 0.140 0.000 1.073 332 T CA 0.080 62.269 62.100 0.149 0.000 1.091 332 T CB 0.096 69.030 68.868 0.110 0.000 0.935 332 T HN 0.620 nan 8.240 nan 0.000 0.488 333 G N 0.685 109.543 108.800 0.098 0.000 2.484 333 G HA2 0.321 4.281 3.960 0.000 0.000 0.235 333 G HA3 0.321 4.281 3.960 0.000 0.000 0.235 333 G C 0.225 175.195 174.900 0.117 0.000 1.282 333 G CA -0.499 44.661 45.100 0.100 0.000 0.857 333 G HN 0.177 nan 8.290 nan 0.000 0.571 334 F N 2.459 122.424 119.950 0.025 0.000 2.051 334 F HA -0.131 4.396 4.527 0.000 0.000 0.296 334 F C 2.365 178.154 175.800 -0.018 0.000 1.122 334 F CA 2.048 60.058 58.000 0.017 0.000 1.201 334 F CB -0.340 38.669 39.000 0.015 0.000 0.978 334 F HN 0.521 nan 8.300 nan 0.000 0.472 335 N N 0.289 118.884 118.700 -0.175 0.000 2.166 335 N HA -0.187 4.553 4.740 0.000 0.000 0.186 335 N C 1.477 176.843 175.510 -0.241 0.000 1.019 335 N CA 1.652 54.541 53.050 -0.269 0.000 0.856 335 N CB -0.414 38.034 38.487 -0.064 0.000 0.993 335 N HN 0.220 nan 8.380 nan 0.000 0.426 336 D N -0.741 119.573 120.400 -0.144 0.000 2.133 336 D HA -0.172 4.468 4.640 0.000 0.000 0.195 336 D C 2.057 178.225 176.300 -0.221 0.000 0.997 336 D CA 1.594 55.514 54.000 -0.133 0.000 0.840 336 D CB -0.611 40.153 40.800 -0.061 0.000 0.947 336 D HN 0.460 nan 8.370 nan 0.000 0.452 337 S N -0.046 115.509 115.700 -0.243 0.000 2.402 337 S HA -0.078 4.392 4.470 0.000 0.000 0.229 337 S C 2.254 176.524 174.600 -0.549 0.000 1.021 337 S CA 0.487 58.490 58.200 -0.329 0.000 0.974 337 S CB -0.592 62.499 63.200 -0.181 0.000 0.800 337 S HN 0.254 nan 8.310 nan 0.000 0.484 338 L N 0.710 121.599 121.223 -0.557 0.000 2.056 338 L HA -0.013 4.327 4.340 0.000 0.000 0.207 338 L C 2.640 179.264 176.870 -0.411 0.000 1.078 338 L CA 1.182 55.705 54.840 -0.529 0.000 0.749 338 L CB -0.695 41.054 42.059 -0.517 0.000 0.901 338 L HN 0.314 nan 8.230 nan 0.000 0.433 339 L N -0.593 120.458 121.223 -0.287 0.000 2.083 339 L HA -0.200 4.140 4.340 0.000 0.000 0.209 339 L C 2.238 178.963 176.870 -0.241 0.000 1.083 339 L CA 0.937 55.712 54.840 -0.109 0.000 0.752 339 L CB -0.684 41.366 42.059 -0.014 0.000 0.899 339 L HN 0.272 nan 8.230 nan 0.000 0.433 340 D N 0.542 120.652 120.400 -0.483 0.000 2.084 340 D HA -0.153 4.487 4.640 0.000 0.000 0.194 340 D C 2.304 177.970 176.300 -1.057 0.000 0.990 340 D CA 1.285 54.751 54.000 -0.891 0.000 0.826 340 D CB -0.160 39.844 40.800 -1.327 0.000 0.971 340 D HN 0.274 nan 8.370 nan 0.000 0.453 341 I N 0.626 120.663 120.570 -0.888 0.000 2.248 341 I HA -0.280 3.890 4.170 0.000 0.000 0.248 341 I C 2.422 178.280 176.117 -0.433 0.000 1.107 341 I CA 1.241 62.196 61.300 -0.576 0.000 1.373 341 I CB 0.021 37.604 38.000 -0.694 0.000 1.055 341 I HN -0.052 nan 8.210 nan 0.000 0.418 342 R N -1.002 119.173 120.500 -0.542 0.000 2.075 342 R HA -0.031 4.309 4.340 0.000 0.000 0.220 342 R C 1.321 177.154 176.300 -0.778 0.000 1.118 342 R CA 1.165 56.833 56.100 -0.720 0.000 0.986 342 R CB 0.005 29.569 30.300 -1.227 0.000 0.884 342 R HN 0.296 nan 8.270 nan 0.000 0.439 343 Y N -0.881 119.332 120.300 -0.145 0.000 2.471 343 Y HA 0.277 4.827 4.550 0.000 0.000 0.249 343 Y C 0.532 176.488 175.900 0.093 0.000 1.116 343 Y CA -0.674 57.386 58.100 -0.067 0.000 1.240 343 Y CB 0.411 38.849 38.460 -0.038 0.000 1.251 343 Y HN -0.142 nan 8.280 nan 0.000 0.527 344 S N 1.058 116.844 115.700 0.142 0.000 2.546 344 S HA -0.015 4.455 4.470 0.000 0.000 0.290 344 S C 1.255 176.132 174.600 0.462 0.000 1.290 344 S CA -0.354 58.015 58.200 0.281 0.000 1.069 344 S CB 0.338 63.711 63.200 0.288 0.000 0.846 344 S HN 0.285 nan 8.310 nan 0.000 0.495 345 L N 5.261 126.666 121.223 0.304 0.000 2.261 345 L HA -0.052 4.288 4.340 0.000 0.000 0.216 345 L C 2.606 179.716 176.870 0.400 0.000 1.114 345 L CA 1.499 56.349 54.840 0.017 0.000 0.777 345 L CB -1.527 40.305 42.059 -0.377 0.000 0.910 345 L HN 0.718 nan 8.230 nan 0.000 0.440 346 S N -0.973 115.052 115.700 0.543 0.000 2.423 346 S HA -0.172 4.298 4.470 0.000 0.000 0.231 346 S C 0.902 175.798 174.600 0.493 0.000 1.014 346 S CA 0.873 59.415 58.200 0.569 0.000 0.965 346 S CB -0.378 63.148 63.200 0.543 0.000 0.785 346 S HN 0.614 nan 8.310 nan 0.000 0.495 347 D N -0.027 120.680 120.400 0.512 0.000 2.746 347 D HA -0.151 4.489 4.640 0.000 0.000 0.236 347 D C 0.773 177.269 176.300 0.325 0.000 1.129 347 D CA 0.251 54.497 54.000 0.410 0.000 0.691 347 D CB -0.644 40.410 40.800 0.423 0.000 1.077 347 D HN 0.072 nan 8.370 nan 0.000 0.432 348 R N 0.303 121.029 120.500 0.377 0.000 2.193 348 R HA 0.019 4.359 4.340 0.000 0.000 0.229 348 R C 2.340 178.880 176.300 0.400 0.000 1.110 348 R CA 0.859 57.160 56.100 0.336 0.000 0.988 348 R CB -0.715 29.617 30.300 0.054 0.000 0.871 348 R HN 0.638 nan 8.270 nan 0.000 0.458 349 I N 2.168 122.871 120.570 0.222 0.000 2.399 349 I HA -0.347 3.823 4.170 0.000 0.000 0.254 349 I C 2.508 178.582 176.117 -0.072 0.000 1.146 349 I CA 1.371 62.676 61.300 0.008 0.000 1.412 349 I CB -0.035 37.862 38.000 -0.173 0.000 1.076 349 I HN 0.153 nan 8.210 nan 0.000 0.432 350 R N -0.107 120.422 120.500 0.049 0.000 2.159 350 R HA -0.237 4.103 4.340 0.000 0.000 0.237 350 R C 1.690 177.901 176.300 -0.147 0.000 1.131 350 R CA 1.953 58.084 56.100 0.051 0.000 0.982 350 R CB -1.134 29.167 30.300 0.001 0.000 0.868 350 R HN 0.395 nan 8.270 nan 0.000 0.453 351 Y N -0.562 119.690 120.300 -0.079 0.000 2.616 351 Y HA -0.021 4.529 4.550 0.000 0.000 0.296 351 Y C 0.887 176.435 175.900 -0.586 0.000 1.154 351 Y CA 0.587 58.402 58.100 -0.474 0.000 1.325 351 Y CB -0.023 37.863 38.460 -0.957 0.000 1.007 351 Y HN 0.069 nan 8.280 nan 0.000 0.542 352 Y N -3.902 116.291 120.300 -0.178 0.000 2.462 352 Y HA 0.035 4.585 4.550 0.000 0.000 0.253 352 Y C 1.370 177.222 175.900 -0.081 0.000 1.095 352 Y CA -0.892 57.123 58.100 -0.142 0.000 1.283 352 Y CB -0.523 37.808 38.460 -0.215 0.000 1.138 352 Y HN 0.069 nan 8.280 nan 0.000 0.522 353 W N 1.406 122.840 121.300 0.224 0.000 2.331 353 W HA -0.158 4.502 4.660 0.000 0.000 0.291 353 W C -0.689 175.914 176.519 0.140 0.000 1.214 353 W CA 0.853 58.321 57.345 0.205 0.000 1.228 353 W CB -1.598 28.032 29.460 0.284 0.000 1.135 353 W HN 0.087 nan 8.180 nan 0.000 0.537 354 P HA -0.141 nan 4.420 nan 0.000 0.233 354 P C 0.324 177.715 177.300 0.152 0.000 1.167 354 P CA 1.038 64.230 63.100 0.153 0.000 0.770 354 P CB -0.271 31.469 31.700 0.067 0.000 0.837 355 H N 1.003 120.139 119.070 0.111 0.000 3.064 355 H HA -0.014 4.542 4.556 0.000 0.000 0.329 355 H C 1.409 176.808 175.328 0.118 0.000 1.020 355 H CA 1.070 57.186 56.048 0.113 0.000 1.402 355 H CB 0.969 30.822 29.762 0.152 0.000 1.379 355 H HN 0.042 nan 8.280 nan 0.000 0.594 356 S N 4.807 120.421 115.700 -0.145 0.000 2.402 356 S HA -0.120 4.350 4.470 0.000 0.000 0.229 356 S C 1.974 176.670 174.600 0.159 0.000 1.021 356 S CA 0.802 59.009 58.200 0.012 0.000 0.974 356 S CB 0.026 63.189 63.200 -0.061 0.000 0.800 356 S HN 0.714 nan 8.310 nan 0.000 0.484 357 R N 0.541 121.245 120.500 0.340 0.000 2.096 357 R HA 0.150 4.490 4.340 0.000 0.000 0.235 357 R C 2.274 178.717 176.300 0.238 0.000 1.127 357 R CA 1.684 57.959 56.100 0.292 0.000 0.968 357 R CB -0.484 30.001 30.300 0.308 0.000 0.861 357 R HN 0.482 nan 8.270 nan 0.000 0.440 358 I N 0.470 121.220 120.570 0.301 0.000 2.286 358 I HA -0.233 3.937 4.170 0.000 0.000 0.245 358 I C 2.504 178.778 176.117 0.261 0.000 1.104 358 I CA 1.050 62.497 61.300 0.244 0.000 1.397 358 I CB -0.189 37.957 38.000 0.244 0.000 1.072 358 I HN 0.111 nan 8.210 nan 0.000 0.417 359 K N 0.966 121.518 120.400 0.254 0.000 2.032 359 K HA -0.213 4.107 4.320 0.000 0.000 0.209 359 K C 1.935 178.624 176.600 0.149 0.000 1.048 359 K CA 1.725 58.133 56.287 0.203 0.000 0.927 359 K CB -0.033 32.562 32.500 0.158 0.000 0.712 359 K HN 0.250 nan 8.250 nan 0.000 0.441 360 N N 0.235 119.014 118.700 0.131 0.000 2.166 360 N HA -0.140 4.600 4.740 0.000 0.000 0.186 360 N C 1.860 177.426 175.510 0.093 0.000 1.019 360 N CA 1.732 54.840 53.050 0.097 0.000 0.856 360 N CB -0.288 38.250 38.487 0.086 0.000 0.993 360 N HN 0.304 nan 8.380 nan 0.000 0.426 361 S N -0.191 115.574 115.700 0.109 0.000 2.388 361 S HA 0.023 4.493 4.470 0.000 0.000 0.223 361 S C 2.175 176.832 174.600 0.096 0.000 1.034 361 S CA 0.539 58.793 58.200 0.090 0.000 0.963 361 S CB -0.651 62.598 63.200 0.081 0.000 0.827 361 S HN -0.000 nan 8.310 nan 0.000 0.481 362 V N 2.524 122.519 119.914 0.136 0.000 2.332 362 V HA -0.176 3.944 4.120 0.000 0.000 0.248 362 V C 2.946 179.092 176.094 0.087 0.000 1.055 362 V CA 2.392 64.770 62.300 0.130 0.000 1.038 362 V CB -0.996 30.939 31.823 0.186 0.000 0.651 362 V HN 0.562 nan 8.190 nan 0.000 0.450 363 E N 0.439 120.690 120.200 0.085 0.000 2.077 363 E HA -0.120 4.231 4.350 0.000 0.000 0.193 363 E C 1.326 177.953 176.600 0.046 0.000 0.989 363 E CA 1.194 57.630 56.400 0.060 0.000 0.800 363 E CB -0.562 29.172 29.700 0.058 0.000 0.746 363 E HN 0.624 nan 8.360 nan 0.000 0.452 368 N N 1.107 119.817 118.700 0.017 0.000 2.104 368 N HA -0.032 4.708 4.740 0.000 0.000 0.190 368 N C 1.550 177.069 175.510 0.015 0.000 1.024 368 N CA 1.696 54.754 53.050 0.014 0.000 0.853 368 N CB -0.151 38.343 38.487 0.012 0.000 1.008 368 N HN 0.489 nan 8.380 nan 0.000 0.424 369 L N 0.272 121.505 121.223 0.017 0.000 2.558 369 L HA 0.091 4.431 4.340 0.000 0.000 0.225 369 L C 0.943 177.826 176.870 0.022 0.000 1.128 369 L CA 0.026 54.877 54.840 0.019 0.000 0.868 369 L CB -0.113 41.958 42.059 0.019 0.000 1.006 369 L HN 0.153 nan 8.230 nan 0.000 0.454 370 Q N 0.525 120.337 119.800 0.020 0.000 2.286 370 Q HA 0.184 4.524 4.340 0.000 0.000 0.267 370 Q C 1.126 177.137 176.000 0.018 0.000 1.028 370 Q CA 0.792 56.607 55.803 0.020 0.000 0.901 370 Q CB 0.666 29.413 28.738 0.015 0.000 1.183 370 Q HN 0.377 nan 8.270 nan 0.000 0.392 371 G N 2.435 111.247 108.800 0.020 0.000 2.184 371 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 371 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 371 G C 0.079 174.992 174.900 0.020 0.000 0.975 371 G CA 0.188 45.300 45.100 0.019 0.000 0.642 371 G HN 0.558 nan 8.290 nan 0.000 0.536 372 V N 1.752 121.679 119.914 0.022 0.000 2.508 372 V HA 0.282 4.402 4.120 0.000 0.000 0.281 372 V C 0.307 176.419 176.094 0.029 0.000 1.041 372 V CA -0.444 61.870 62.300 0.024 0.000 1.016 372 V CB 1.376 33.213 31.823 0.023 0.000 0.984 372 V HN 0.255 nan 8.190 nan 0.000 0.478 373 D N 4.908 125.326 120.400 0.030 0.000 2.342 373 D HA 0.226 4.866 4.640 0.000 0.000 0.260 373 D C 0.162 176.487 176.300 0.042 0.000 1.278 373 D CA 0.279 54.300 54.000 0.036 0.000 0.910 373 D CB 0.472 41.291 40.800 0.033 0.000 1.079 373 D HN 0.364 nan 8.370 nan 0.000 0.496 374 I N 4.646 125.247 120.570 0.051 0.000 2.379 374 I HA 0.116 4.286 4.170 0.000 0.000 0.290 374 I C -1.740 174.420 176.117 0.071 0.000 1.063 374 I CA -1.782 59.554 61.300 0.060 0.000 1.351 374 I CB 0.407 38.447 38.000 0.068 0.000 1.410 374 I HN 0.028 nan 8.210 nan 0.000 0.505 375 P HA -0.017 nan 4.420 nan 0.000 0.261 375 P C 0.855 178.206 177.300 0.084 0.000 1.173 375 P CA 0.115 63.254 63.100 0.065 0.000 0.760 375 P CB 0.534 32.263 31.700 0.048 0.000 0.783 376 L N 1.798 123.090 121.223 0.116 0.000 2.081 376 L HA -0.128 4.212 4.340 0.000 0.000 0.212 376 L C 1.757 178.650 176.870 0.038 0.000 1.080 376 L CA 1.445 56.410 54.840 0.208 0.000 0.754 376 L CB -1.058 41.202 42.059 0.335 0.000 0.893 376 L HN 0.525 nan 8.230 nan 0.000 0.433 380 S N 1.133 116.620 115.700 -0.355 0.000 2.368 380 S HA -0.235 4.235 4.470 0.000 0.000 0.225 380 S C 1.848 176.232 174.600 -0.359 0.000 1.030 380 S CA 2.710 60.524 58.200 -0.643 0.000 0.999 380 S CB 0.059 62.511 63.200 -1.247 0.000 0.844 380 S HN 0.462 nan 8.310 nan 0.000 0.459 381 Q N -0.225 119.339 119.800 -0.392 0.000 2.020 381 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 381 Q C 1.414 177.112 176.000 -0.503 0.000 0.982 381 Q CA 2.156 57.639 55.803 -0.534 0.000 0.838 381 Q CB -0.479 27.752 28.738 -0.844 0.000 0.899 381 Q HN 0.759 nan 8.270 nan 0.000 0.423 382 Y N -1.308 118.974 120.300 -0.030 0.000 2.509 382 Y HA 0.327 4.877 4.550 0.000 0.000 0.270 382 Y C 0.363 176.276 175.900 0.021 0.000 1.103 382 Y CA 0.177 58.280 58.100 0.005 0.000 1.278 382 Y CB 0.751 39.220 38.460 0.016 0.000 1.087 382 Y HN -0.014 nan 8.280 nan 0.000 0.542 383 L N 0.732 122.035 121.223 0.133 0.000 2.669 383 L HA 0.270 4.610 4.340 0.000 0.000 0.273 383 L C -2.035 174.907 176.870 0.120 0.000 1.441 383 L CA -1.104 53.808 54.840 0.121 0.000 0.745 383 L CB 1.384 43.520 42.059 0.128 0.000 1.044 383 L HN -0.141 nan 8.230 nan 0.000 0.523 384 P HA -0.196 nan 4.420 nan 0.000 0.216 384 P C 1.243 178.649 177.300 0.176 0.000 1.153 384 P CA 1.486 64.653 63.100 0.112 0.000 0.858 384 P CB 0.272 32.001 31.700 0.049 0.000 0.789 385 K N -0.594 119.879 120.400 0.121 0.000 2.097 385 K HA -0.132 4.188 4.320 0.000 0.000 0.205 385 K C 2.282 178.945 176.600 0.105 0.000 1.050 385 K CA 1.276 57.626 56.287 0.105 0.000 0.938 385 K CB -0.343 32.205 32.500 0.081 0.000 0.718 385 K HN 0.093 nan 8.250 nan 0.000 0.442 386 Q N 0.288 120.155 119.800 0.111 0.000 2.084 386 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 386 Q C 1.776 177.850 176.000 0.123 0.000 0.978 386 Q CA 1.365 57.228 55.803 0.099 0.000 0.844 386 Q CB -0.399 28.391 28.738 0.087 0.000 0.898 386 Q HN 0.281 nan 8.270 nan 0.000 0.426 387 F N 1.426 121.392 119.950 0.026 0.000 2.161 387 F HA -0.205 4.322 4.527 0.000 0.000 0.300 387 F C 1.681 177.493 175.800 0.020 0.000 1.089 387 F CA 1.558 59.571 58.000 0.022 0.000 1.282 387 F CB 0.044 39.053 39.000 0.015 0.000 1.010 387 F HN 0.102 nan 8.300 nan 0.000 0.485 388 E N -0.330 119.883 120.200 0.020 0.000 2.107 388 E HA -0.161 4.189 4.350 0.000 0.000 0.191 388 E C 2.355 178.889 176.600 -0.110 0.000 0.982 388 E CA 0.750 57.105 56.400 -0.075 0.000 0.809 388 E CB -0.086 29.644 29.700 0.050 0.000 0.756 388 E HN 0.434 nan 8.360 nan 0.000 0.459 389 R N 0.355 120.826 120.500 -0.048 0.000 2.073 389 R HA -0.052 4.288 4.340 0.000 0.000 0.229 389 R C 2.408 178.668 176.300 -0.068 0.000 1.120 389 R CA 0.872 56.954 56.100 -0.029 0.000 0.967 389 R CB -0.229 30.086 30.300 0.026 0.000 0.862 389 R HN 0.179 nan 8.270 nan 0.000 0.436 390 I N 1.044 121.554 120.570 -0.101 0.000 2.151 390 I HA -0.323 3.847 4.170 0.000 0.000 0.243 390 I C 2.331 178.333 176.117 -0.191 0.000 1.080 390 I CA 1.282 62.507 61.300 -0.125 0.000 1.339 390 I CB -0.310 37.622 38.000 -0.113 0.000 1.039 390 I HN 0.150 nan 8.210 nan 0.000 0.409 391 Q N 0.021 119.616 119.800 -0.340 0.000 2.226 391 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 391 Q C 2.322 178.224 176.000 -0.162 0.000 0.975 391 Q CA 1.223 56.839 55.803 -0.313 0.000 0.866 391 Q CB -0.385 28.077 28.738 -0.460 0.000 0.915 391 Q HN 0.375 nan 8.270 nan 0.000 0.440 392 S N -1.009 114.617 115.700 -0.124 0.000 2.562 392 S HA 0.135 4.605 4.470 0.000 0.000 0.221 392 S C 1.097 175.669 174.600 -0.045 0.000 0.975 392 S CA 0.655 58.816 58.200 -0.066 0.000 0.918 392 S CB 0.081 63.255 63.200 -0.043 0.000 0.772 392 S HN 0.621 nan 8.310 nan 0.000 0.531 393 G N 1.405 110.174 108.800 -0.051 0.000 2.147 393 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 393 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 393 G C 0.287 175.180 174.900 -0.011 0.000 1.005 393 G CA 0.408 45.490 45.100 -0.029 0.000 0.713 393 G HN 0.564 nan 8.290 nan 0.000 0.515 394 E N -1.405 118.791 120.200 -0.007 0.000 2.498 394 E HA 0.510 4.860 4.350 0.000 0.000 0.203 394 E C 0.356 176.977 176.600 0.036 0.000 1.013 394 E CA 0.008 56.419 56.400 0.018 0.000 0.927 394 E CB 0.645 30.360 29.700 0.024 0.000 1.012 394 E HN 0.448 nan 8.360 nan 0.000 0.482 395 L N -0.879 120.357 121.223 0.022 0.000 2.671 395 L HA 0.412 4.752 4.340 0.000 0.000 0.259 395 L C -1.539 175.342 176.870 0.018 0.000 1.021 395 L CA -0.507 54.353 54.840 0.033 0.000 0.871 395 L CB 2.212 44.293 42.059 0.036 0.000 1.472 395 L HN -0.244 nan 8.230 nan 0.000 0.410 396 S N 0.717 116.433 115.700 0.027 0.000 2.600 396 S HA 0.774 5.244 4.470 0.000 0.000 0.300 396 S C 0.019 174.639 174.600 0.034 0.000 1.087 396 S CA -0.106 58.109 58.200 0.026 0.000 0.965 396 S CB 1.699 64.917 63.200 0.030 0.000 1.089 396 S HN 0.870 nan 8.310 nan 0.000 0.496 397 A N 1.513 124.357 122.820 0.041 0.000 2.604 397 A HA 0.345 4.665 4.320 0.000 0.000 0.248 397 A C 0.057 177.669 177.584 0.047 0.000 1.466 397 A CA -0.066 52.004 52.037 0.054 0.000 1.222 397 A CB -1.119 17.922 19.000 0.070 0.000 0.945 397 A HN 0.677 nan 8.150 nan 0.000 0.600 398 I N 0.225 120.820 120.570 0.042 0.000 2.315 398 I HA 0.201 4.371 4.170 0.000 0.000 0.291 398 I C -1.472 174.671 176.117 0.044 0.000 1.006 398 I CA -2.130 59.197 61.300 0.046 0.000 1.265 398 I CB 1.803 39.835 38.000 0.054 0.000 1.387 398 I HN 0.130 nan 8.210 nan 0.000 0.475 399 P HA -0.262 nan 4.420 nan 0.000 0.217 399 P C 1.497 178.818 177.300 0.035 0.000 1.158 399 P CA 1.649 64.771 63.100 0.037 0.000 0.887 399 P CB 0.102 31.827 31.700 0.042 0.000 0.792 400 H N -0.703 118.351 119.070 -0.027 0.000 2.387 400 H HA -0.105 4.451 4.556 0.000 0.000 0.299 400 H C 1.929 177.217 175.328 -0.066 0.000 1.090 400 H CA 1.640 57.660 56.048 -0.046 0.000 1.332 400 H CB -0.341 29.403 29.762 -0.030 0.000 1.386 400 H HN 0.002 nan 8.280 nan 0.000 0.516 401 Q N 0.022 119.784 119.800 -0.064 0.000 2.230 401 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 401 Q C 2.599 178.508 176.000 -0.152 0.000 0.963 401 Q CA 0.742 56.471 55.803 -0.123 0.000 0.866 401 Q CB -0.041 28.694 28.738 -0.005 0.000 0.931 401 Q HN 0.529 nan 8.270 nan 0.000 0.452 402 L N -0.008 121.156 121.223 -0.099 0.000 2.056 402 L HA -0.070 4.270 4.340 0.000 0.000 0.207 402 L C 1.419 178.199 176.870 -0.150 0.000 1.078 402 L CA 0.449 55.240 54.840 -0.082 0.000 0.749 402 L CB -0.359 41.687 42.059 -0.021 0.000 0.901 402 L HN 0.112 nan 8.230 nan 0.000 0.433 406 K N 0.972 121.280 120.400 -0.154 0.000 2.032 406 K HA -0.036 4.284 4.320 0.000 0.000 0.209 406 K C 2.064 178.604 176.600 -0.100 0.000 1.048 406 K CA 1.260 57.494 56.287 -0.090 0.000 0.927 406 K CB -0.288 32.155 32.500 -0.095 0.000 0.712 406 K HN 0.414 nan 8.250 nan 0.000 0.441 407 I N -0.026 120.429 120.570 -0.192 0.000 2.252 407 I HA -0.276 3.894 4.170 0.000 0.000 0.245 407 I C 2.137 178.189 176.117 -0.108 0.000 1.102 407 I CA 0.952 62.150 61.300 -0.169 0.000 1.385 407 I CB -0.438 37.428 38.000 -0.223 0.000 1.064 407 I HN 0.041 nan 8.210 nan 0.000 0.414 408 Y N 1.136 121.312 120.300 -0.207 0.000 2.165 408 Y HA -0.281 4.270 4.550 0.000 0.000 0.286 408 Y C 2.394 178.122 175.900 -0.287 0.000 1.155 408 Y CA 0.849 58.745 58.100 -0.339 0.000 1.164 408 Y CB -1.198 37.213 38.460 -0.083 0.000 0.978 408 Y HN 0.228 nan 8.280 nan 0.000 0.513 409 D N -0.518 119.917 120.400 0.057 0.000 2.182 409 D HA -0.139 4.501 4.640 0.000 0.000 0.201 409 D C 2.355 178.674 176.300 0.031 0.000 0.986 409 D CA 0.973 55.006 54.000 0.055 0.000 0.847 409 D CB -0.172 40.667 40.800 0.065 0.000 0.942 409 D HN 0.153 nan 8.370 nan 0.000 0.467 410 V N 0.648 120.559 119.914 -0.006 0.000 2.270 410 V HA -0.202 3.918 4.120 0.000 0.000 0.245 410 V C 2.644 178.756 176.094 0.030 0.000 1.043 410 V CA 1.088 63.402 62.300 0.024 0.000 1.014 410 V CB -0.457 31.349 31.823 -0.029 0.000 0.645 410 V HN 0.217 nan 8.190 nan 0.000 0.447 411 L N -0.566 120.542 121.223 -0.192 0.000 2.131 411 L HA -0.181 4.159 4.340 0.000 0.000 0.210 411 L C 2.779 179.549 176.870 -0.165 0.000 1.092 411 L CA 1.523 56.153 54.840 -0.350 0.000 0.759 411 L CB -0.632 40.874 42.059 -0.922 0.000 0.903 411 L HN 0.260 nan 8.230 nan 0.000 0.435 412 R N -0.003 120.428 120.500 -0.114 0.000 2.091 412 R HA -0.164 4.176 4.340 0.000 0.000 0.238 412 R C 2.474 178.923 176.300 0.248 0.000 1.136 412 R CA 1.407 57.641 56.100 0.223 0.000 0.959 412 R CB -0.498 29.930 30.300 0.212 0.000 0.856 412 R HN 0.371 nan 8.270 nan 0.000 0.437 413 A N 0.254 123.186 122.820 0.186 0.000 1.902 413 A HA -0.182 4.138 4.320 0.000 0.000 0.217 413 A C 1.828 179.516 177.584 0.173 0.000 1.181 413 A CA 1.223 53.385 52.037 0.210 0.000 0.623 413 A CB -0.665 18.471 19.000 0.226 0.000 0.818 413 A HN 0.318 nan 8.150 nan 0.000 0.443 414 Y N -0.623 119.647 120.300 -0.051 0.000 2.242 414 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 414 Y C 2.603 178.554 175.900 0.086 0.000 1.137 414 Y CA 1.800 59.796 58.100 -0.174 0.000 1.181 414 Y CB -0.273 38.011 38.460 -0.293 0.000 0.989 414 Y HN 0.327 nan 8.280 nan 0.000 0.527 415 R N -0.633 120.061 120.500 0.324 0.000 2.073 415 R HA -0.249 4.091 4.340 0.000 0.000 0.234 415 R C 2.162 178.644 176.300 0.303 0.000 1.134 415 R CA 1.677 57.965 56.100 0.313 0.000 0.952 415 R CB -0.948 29.585 30.300 0.388 0.000 0.850 415 R HN 0.384 nan 8.270 nan 0.000 0.433 416 Y N 0.214 120.652 120.300 0.229 0.000 2.069 416 Y HA -0.247 4.303 4.550 0.000 0.000 0.278 416 Y C 2.131 178.244 175.900 0.355 0.000 1.175 416 Y CA 2.301 60.547 58.100 0.244 0.000 1.134 416 Y CB -0.810 37.775 38.460 0.209 0.000 0.965 416 Y HN 0.236 nan 8.280 nan 0.000 0.498 417 G N -1.787 107.320 108.800 0.511 0.000 2.422 417 G HA2 -0.237 3.724 3.960 0.000 0.000 0.218 417 G HA3 -0.237 3.724 3.960 0.000 0.000 0.218 417 G C 1.398 176.489 174.900 0.318 0.000 1.140 417 G CA 1.071 46.460 45.100 0.482 0.000 0.775 417 G HN 0.534 nan 8.290 nan 0.000 0.545 418 C N 0.358 119.800 119.300 0.236 0.000 2.696 418 C HA 0.700 5.160 4.460 0.000 0.000 0.264 418 C C 1.658 176.745 174.990 0.162 0.000 1.288 418 C CA -0.319 58.788 59.018 0.148 0.000 1.717 418 C CB -1.065 26.753 27.740 0.130 0.000 1.893 418 C HN 0.558 nan 8.230 nan 0.000 0.577 419 A N 0.000 122.940 122.820 0.200 0.000 2.254 419 A HA 0.000 4.320 4.320 0.000 0.000 0.244 419 A CA 0.000 52.138 52.037 0.168 0.000 0.836 419 A CB 0.000 19.061 19.000 0.101 0.000 0.831 419 A HN 0.000 nan 8.150 nan 0.000 0.486