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 2rk8_1_B DATA FIRST_RESID 4 DATA SEQUENCE QLHNGLDFSA KVIQGSLDSL PQEVRKFVEG NAQLCQPEYI HICDGSEEEY DATA SEQUENCE GRLLAHMQEE GVIRKLKKYD NCWLALTDPR DVARIESKTV IITQEQRDTV DATA SEQUENCE PIPKSGQSQL GRWMSEEDFE KAFNARFPGC MKGRTMYVIP FSMGPLGSPL DATA SEQUENCE AKIGIELTDS PYVVASMRIM TRMGTSVLEA LGDGEFIKCL HSVGCPLPLK DATA SEQUENCE KPLVNNWACN PELTLIAHLP DRREIISFGS GYGGNSLLGK KCFALRIASR DATA SEQUENCE LAKEEGWLAE HMLILGITNP EGKKKYLAAA FPSACGKTNL AMMNPTLPGW DATA SEQUENCE KVECVGDDIA WMKFDAQGNL RAINPENGFF GVAPGTSVKT NPNAIKTIQK DATA SEQUENCE NTIFTNVAET SDGGVYWEGI DEPLAPGVTI TSWKNKEWRP QDEEPCAHPN DATA SEQUENCE SRFCTPASQC PIIDPAWESP EGVPIEGIIF GGRRPAGVPL VYEALSWQHG DATA SEQUENCE VFVGAAMRSE AXXXXXXXXK VIMHDPFAMR PFFGYNFGKY LAHWLSMAHR DATA SEQUENCE PAAKLPKIFH VNWFRKDKNG KFLWPGFGEN SRVLEWMFGR IEGEDSAKLT DATA SEQUENCE PIGYVPKEDA LNLKGLGDVN VEELFGISKE FWEKEVEEID KYLEDQVNAD DATA SEQUENCE LPYEIERELR ALKQRISQM 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 4 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 4 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 5 L N 1.293 122.445 121.223 -0.119 0.000 2.554 5 L HA 0.181 4.513 4.340 -0.014 0.000 0.225 5 L C 0.744 177.306 176.870 -0.512 0.000 1.104 5 L CA 0.510 55.177 54.840 -0.289 0.000 0.866 5 L CB 0.171 42.029 42.059 -0.336 0.000 1.047 5 L HN 0.567 nan 8.230 nan 0.000 0.468 6 H N -1.238 117.826 119.070 -0.010 0.000 4.071 6 H HA 0.376 4.924 4.556 -0.014 0.000 0.384 6 H C -0.049 175.263 175.328 -0.026 0.000 1.441 6 H CA -0.578 55.460 56.048 -0.018 0.000 1.200 6 H CB 0.601 30.351 29.762 -0.020 0.000 0.860 6 H HN -0.093 nan 8.280 nan 0.000 0.765 7 N N 0.156 118.931 118.700 0.125 0.000 2.387 7 N HA 0.113 4.845 4.740 -0.014 0.000 0.259 7 N C 0.914 176.395 175.510 -0.048 0.000 1.369 7 N CA 0.217 53.276 53.050 0.016 0.000 0.867 7 N CB 1.805 40.288 38.487 -0.005 0.000 1.341 7 N HN 0.506 nan 8.380 nan 0.000 0.495 8 G N 0.611 109.399 108.800 -0.019 0.000 2.490 8 G HA2 -0.011 3.941 3.960 -0.014 0.000 0.211 8 G HA3 -0.011 3.941 3.960 -0.014 0.000 0.211 8 G C 1.378 176.234 174.900 -0.074 0.000 1.159 8 G CA 0.176 45.232 45.100 -0.074 0.000 0.819 8 G HN 0.036 nan 8.290 nan 0.000 0.539 9 L N 1.103 122.338 121.223 0.020 0.000 2.156 9 L HA 0.139 4.471 4.340 -0.014 0.000 0.208 9 L C 0.554 177.509 176.870 0.142 0.000 1.095 9 L CA 0.593 55.496 54.840 0.106 0.000 0.770 9 L CB -0.855 41.263 42.059 0.099 0.000 0.914 9 L HN 0.136 nan 8.230 nan 0.000 0.439 10 D N -0.626 119.799 120.400 0.042 0.000 2.336 10 D HA -0.001 4.631 4.640 -0.014 0.000 0.249 10 D C 0.439 176.734 176.300 -0.008 0.000 1.213 10 D CA 0.040 54.075 54.000 0.058 0.000 0.870 10 D CB 0.546 41.358 40.800 0.021 0.000 1.076 10 D HN -0.033 nan 8.370 nan 0.000 0.483 11 F N 1.823 121.784 119.950 0.018 0.000 2.693 11 F HA 0.063 4.582 4.527 -0.013 0.000 0.303 11 F C 2.292 178.104 175.800 0.020 0.000 1.097 11 F CA -0.158 57.852 58.000 0.016 0.000 1.330 11 F CB 0.379 39.385 39.000 0.011 0.000 1.067 11 F HN 0.301 nan 8.300 nan 0.000 0.565 12 S N 0.449 116.231 115.700 0.138 0.000 2.374 12 S HA -0.295 4.167 4.470 -0.014 0.000 0.227 12 S C 2.446 177.090 174.600 0.073 0.000 1.037 12 S CA 1.400 59.656 58.200 0.092 0.000 1.024 12 S CB -0.473 62.760 63.200 0.054 0.000 0.861 12 S HN 0.447 nan 8.310 nan 0.000 0.456 13 A N 0.938 123.781 122.820 0.038 0.000 2.131 13 A HA -0.083 4.229 4.320 -0.014 0.000 0.220 13 A C 1.839 179.471 177.584 0.080 0.000 1.158 13 A CA 1.223 53.279 52.037 0.031 0.000 0.665 13 A CB -0.229 18.764 19.000 -0.012 0.000 0.795 13 A HN 0.453 nan 8.150 nan 0.000 0.460 14 K N -0.441 120.040 120.400 0.135 0.000 2.358 14 K HA 0.230 4.542 4.320 -0.014 0.000 0.197 14 K C -0.552 176.188 176.600 0.233 0.000 1.025 14 K CA -0.158 56.270 56.287 0.235 0.000 1.104 14 K CB 0.759 33.431 32.500 0.287 0.000 0.855 14 K HN 0.239 nan 8.250 nan 0.000 0.531 15 V N 3.470 123.467 119.914 0.139 0.000 2.439 15 V HA 0.041 4.153 4.120 -0.014 0.000 0.271 15 V C 1.263 177.359 176.094 0.004 0.000 1.040 15 V CA 0.125 62.469 62.300 0.073 0.000 1.002 15 V CB 0.439 32.292 31.823 0.049 0.000 1.000 15 V HN 0.269 nan 8.190 nan 0.000 0.477 16 I N 1.553 122.095 120.570 -0.047 0.000 3.941 16 I HA 0.400 4.562 4.170 -0.014 0.000 0.321 16 I C 0.611 176.627 176.117 -0.167 0.000 1.284 16 I CA 0.351 61.569 61.300 -0.138 0.000 1.226 16 I CB 0.314 38.160 38.000 -0.257 0.000 1.045 16 I HN 0.632 nan 8.210 nan 0.000 0.420 17 Q N 1.323 120.998 119.800 -0.208 0.000 2.295 17 Q HA 0.529 4.861 4.340 -0.014 0.000 0.268 17 Q C -0.160 175.732 176.000 -0.180 0.000 1.010 17 Q CA 0.091 55.728 55.803 -0.277 0.000 0.856 17 Q CB 2.165 30.527 28.738 -0.626 0.000 1.349 17 Q HN 0.499 nan 8.270 nan 0.000 0.412 18 G N 1.704 110.436 108.800 -0.115 0.000 2.584 18 G HA2 -0.141 3.810 3.960 -0.014 0.000 0.229 18 G HA3 -0.141 3.810 3.960 -0.014 0.000 0.229 18 G C -0.880 174.000 174.900 -0.034 0.000 1.320 18 G CA -0.194 44.869 45.100 -0.062 0.000 0.891 18 G HN 1.043 nan 8.290 nan 0.000 0.573 19 S N -1.528 114.163 115.700 -0.014 0.000 2.566 19 S HA 0.567 5.029 4.470 -0.014 0.000 0.273 19 S C 1.140 175.748 174.600 0.013 0.000 1.157 19 S CA 0.195 58.396 58.200 0.002 0.000 0.938 19 S CB 1.296 64.497 63.200 0.001 0.000 1.087 19 S HN 1.066 nan 8.310 nan 0.000 0.474 20 L N 2.793 124.033 121.223 0.028 0.000 2.131 20 L HA -0.062 4.270 4.340 -0.014 0.000 0.210 20 L C 1.505 178.395 176.870 0.033 0.000 1.092 20 L CA 1.335 56.198 54.840 0.038 0.000 0.759 20 L CB -0.420 41.675 42.059 0.060 0.000 0.903 20 L HN 0.634 nan 8.230 nan 0.000 0.435 21 D N -0.735 119.682 120.400 0.028 0.000 2.218 21 D HA -0.137 4.495 4.640 -0.014 0.000 0.204 21 D C 2.240 178.550 176.300 0.017 0.000 0.976 21 D CA 1.041 55.055 54.000 0.023 0.000 0.853 21 D CB -0.070 40.742 40.800 0.019 0.000 0.939 21 D HN 0.121 nan 8.370 nan 0.000 0.481 22 S N -0.223 115.484 115.700 0.012 0.000 2.470 22 S HA 0.095 4.557 4.470 -0.014 0.000 0.225 22 S C 0.912 175.515 174.600 0.004 0.000 1.006 22 S CA -0.052 58.152 58.200 0.006 0.000 0.934 22 S CB 0.085 63.285 63.200 0.000 0.000 0.778 22 S HN 0.185 nan 8.310 nan 0.000 0.517 23 L N 2.414 123.641 121.223 0.007 0.000 2.439 23 L HA 0.258 4.590 4.340 -0.014 0.000 0.269 23 L C -2.376 174.498 176.870 0.007 0.000 1.179 23 L CA -2.086 52.754 54.840 -0.000 0.000 0.828 23 L CB -0.366 41.697 42.059 0.005 0.000 1.106 23 L HN -0.090 nan 8.230 nan 0.000 0.467 24 P HA -0.030 nan 4.420 nan 0.000 0.265 24 P C 0.071 177.402 177.300 0.052 0.000 1.193 24 P CA -0.060 63.051 63.100 0.018 0.000 0.765 24 P CB 0.622 32.324 31.700 0.003 0.000 0.823 25 Q N 2.530 122.368 119.800 0.065 0.000 2.047 25 Q HA -0.288 4.044 4.340 -0.014 0.000 0.211 25 Q C 1.675 177.748 176.000 0.122 0.000 1.005 25 Q CA 2.070 57.921 55.803 0.079 0.000 0.866 25 Q CB -0.444 28.334 28.738 0.067 0.000 0.938 25 Q HN 0.410 nan 8.270 nan 0.000 0.414 26 E N -0.860 119.440 120.200 0.166 0.000 2.153 26 E HA -0.121 4.220 4.350 -0.014 0.000 0.194 26 E C 2.062 178.900 176.600 0.398 0.000 0.988 26 E CA 1.124 57.682 56.400 0.263 0.000 0.811 26 E CB -0.234 29.640 29.700 0.291 0.000 0.746 26 E HN 0.281 nan 8.360 nan 0.000 0.466 27 V N 1.152 121.213 119.914 0.245 0.000 2.307 27 V HA -0.221 3.890 4.120 -0.014 0.000 0.245 27 V C 2.613 178.809 176.094 0.171 0.000 1.045 27 V CA 1.881 64.239 62.300 0.097 0.000 1.024 27 V CB -0.523 31.178 31.823 -0.204 0.000 0.651 27 V HN 0.189 nan 8.190 nan 0.000 0.449 28 R N 0.384 120.952 120.500 0.113 0.000 2.083 28 R HA -0.224 4.108 4.340 -0.014 0.000 0.237 28 R C 2.399 178.770 176.300 0.118 0.000 1.137 28 R CA 1.951 58.108 56.100 0.094 0.000 0.951 28 R CB -0.228 30.116 30.300 0.075 0.000 0.851 28 R HN 0.462 nan 8.270 nan 0.000 0.434 29 K N -0.462 120.032 120.400 0.157 0.000 2.032 29 K HA -0.194 4.117 4.320 -0.014 0.000 0.209 29 K C 1.969 178.689 176.600 0.199 0.000 1.048 29 K CA 1.699 58.080 56.287 0.157 0.000 0.927 29 K CB -0.373 32.221 32.500 0.156 0.000 0.712 29 K HN 0.139 nan 8.250 nan 0.000 0.441 30 F N 1.702 121.723 119.950 0.120 0.000 2.095 30 F HA -0.235 4.284 4.527 -0.014 0.000 0.298 30 F C 1.947 177.790 175.800 0.072 0.000 1.104 30 F CA 1.182 59.259 58.000 0.127 0.000 1.232 30 F CB -0.543 38.612 39.000 0.259 0.000 0.987 30 F HN -0.269 nan 8.300 nan 0.000 0.475 31 V N 0.539 120.399 119.914 -0.090 0.000 2.237 31 V HA -0.300 3.812 4.120 -0.014 0.000 0.245 31 V C 2.390 178.345 176.094 -0.232 0.000 1.046 31 V CA 2.389 64.553 62.300 -0.226 0.000 1.007 31 V CB -0.772 31.004 31.823 -0.079 0.000 0.638 31 V HN 0.325 nan 8.190 nan 0.000 0.445 32 E N 0.102 120.236 120.200 -0.109 0.000 2.077 32 E HA -0.154 4.188 4.350 -0.014 0.000 0.193 32 E C 2.306 178.839 176.600 -0.112 0.000 0.989 32 E CA 1.178 57.517 56.400 -0.102 0.000 0.800 32 E CB -0.500 29.239 29.700 0.065 0.000 0.746 32 E HN 0.652 nan 8.360 nan 0.000 0.452 33 G N 1.129 109.901 108.800 -0.047 0.000 2.440 33 G HA2 -0.302 3.650 3.960 -0.014 0.000 0.218 33 G HA3 -0.302 3.650 3.960 -0.014 0.000 0.218 33 G C 1.282 176.140 174.900 -0.071 0.000 1.154 33 G CA 1.119 46.212 45.100 -0.012 0.000 0.767 33 G HN 0.204 nan 8.290 nan 0.000 0.552 34 N N 0.525 119.120 118.700 -0.175 0.000 2.354 34 N HA 0.186 4.918 4.740 -0.014 0.000 0.179 34 N C 2.379 177.739 175.510 -0.250 0.000 1.021 34 N CA 0.688 53.624 53.050 -0.190 0.000 0.887 34 N CB -0.057 38.251 38.487 -0.297 0.000 0.974 34 N HN 0.335 nan 8.380 nan 0.000 0.437 35 A N 1.094 123.653 122.820 -0.435 0.000 1.877 35 A HA -0.222 4.090 4.320 -0.014 0.000 0.216 35 A C 2.062 179.281 177.584 -0.609 0.000 1.186 35 A CA 1.337 52.887 52.037 -0.812 0.000 0.620 35 A CB -0.554 17.464 19.000 -1.636 0.000 0.822 35 A HN 0.261 nan 8.150 nan 0.000 0.443 36 Q N -1.085 118.549 119.800 -0.276 0.000 2.096 36 Q HA -0.162 4.170 4.340 -0.014 0.000 0.204 36 Q C 2.103 178.151 176.000 0.080 0.000 0.982 36 Q CA 1.645 57.534 55.803 0.142 0.000 0.850 36 Q CB -0.327 28.518 28.738 0.178 0.000 0.901 36 Q HN 0.644 nan 8.270 nan 0.000 0.422 37 L N -0.557 120.676 121.223 0.016 0.000 2.023 37 L HA -0.097 4.235 4.340 -0.014 0.000 0.205 37 L C 1.898 178.782 176.870 0.024 0.000 1.073 37 L CA 1.656 56.517 54.840 0.036 0.000 0.745 37 L CB -0.326 41.768 42.059 0.059 0.000 0.900 37 L HN 0.234 nan 8.230 nan 0.000 0.435 38 C N -0.436 118.863 119.300 -0.002 0.000 2.514 38 C HA 0.143 4.595 4.460 -0.014 0.000 0.271 38 C C 1.178 176.168 174.990 0.001 0.000 1.399 38 C CA -0.046 58.982 59.018 0.017 0.000 1.765 38 C CB -1.118 26.640 27.740 0.030 0.000 1.893 38 C HN 0.704 nan 8.230 nan 0.000 0.531 39 Q N -0.554 119.250 119.800 0.006 0.000 2.463 39 Q HA -0.153 4.179 4.340 -0.014 0.000 0.299 39 Q C -2.343 173.674 176.000 0.029 0.000 1.353 39 Q CA 0.006 55.851 55.803 0.070 0.000 0.828 39 Q CB -1.257 27.520 28.738 0.066 0.000 1.157 39 Q HN 0.502 nan 8.270 nan 0.000 0.436 40 P HA -0.103 nan 4.420 nan 0.000 0.270 40 P C 0.314 177.603 177.300 -0.018 0.000 1.223 40 P CA 0.271 63.347 63.100 -0.040 0.000 0.785 40 P CB 0.792 32.444 31.700 -0.080 0.000 0.923 41 E N 0.641 120.765 120.200 -0.128 0.000 2.107 41 E HA -0.112 4.230 4.350 -0.014 0.000 0.191 41 E C -0.269 176.085 176.600 -0.410 0.000 0.982 41 E CA 1.050 57.249 56.400 -0.333 0.000 0.809 41 E CB 0.086 29.459 29.700 -0.544 0.000 0.756 41 E HN 0.422 nan 8.360 nan 0.000 0.459 42 Y N -0.911 119.394 120.300 0.009 0.000 2.581 42 Y HA 0.482 5.024 4.550 -0.014 0.000 0.345 42 Y C -0.429 175.439 175.900 -0.053 0.000 1.036 42 Y CA -1.081 57.015 58.100 -0.007 0.000 1.042 42 Y CB 1.508 39.943 38.460 -0.041 0.000 1.289 42 Y HN -0.156 nan 8.280 nan 0.000 0.471 43 I N 1.574 122.241 120.570 0.162 0.000 2.436 43 I HA 0.304 4.466 4.170 -0.014 0.000 0.289 43 I C -1.117 175.031 176.117 0.051 0.000 1.010 43 I CA -0.598 60.729 61.300 0.046 0.000 1.098 43 I CB 1.805 39.826 38.000 0.036 0.000 1.266 43 I HN 0.652 nan 8.210 nan 0.000 0.434 44 H N 6.692 125.701 119.070 -0.102 0.000 2.708 44 H HA 0.546 5.093 4.556 -0.014 0.000 0.320 44 H C -1.038 174.317 175.328 0.045 0.000 0.991 44 H CA -0.590 55.433 56.048 -0.043 0.000 1.243 44 H CB 1.090 30.795 29.762 -0.094 0.000 1.446 44 H HN 0.498 nan 8.280 nan 0.000 0.502 45 I N 5.996 126.587 120.570 0.034 0.000 2.322 45 I HA 0.075 4.236 4.170 -0.014 0.000 0.292 45 I C 0.128 176.325 176.117 0.133 0.000 1.060 45 I CA -0.460 60.895 61.300 0.093 0.000 1.309 45 I CB 0.401 38.413 38.000 0.019 0.000 1.415 45 I HN 0.637 nan 8.210 nan 0.000 0.492 46 C N 5.280 124.758 119.300 0.297 0.000 2.653 46 C HA 0.018 4.470 4.460 -0.014 0.000 0.421 46 C C 1.523 176.599 174.990 0.144 0.000 1.334 46 C CA -0.364 58.833 59.018 0.298 0.000 1.885 46 C CB -0.305 27.581 27.740 0.244 0.000 2.645 46 C HN 0.821 nan 8.230 nan 0.000 0.601 47 D N 0.075 120.550 120.400 0.124 0.000 2.389 47 D HA 0.170 4.802 4.640 -0.014 0.000 0.206 47 D C 1.448 177.781 176.300 0.055 0.000 1.055 47 D CA 0.712 54.751 54.000 0.065 0.000 0.856 47 D CB -0.227 40.596 40.800 0.038 0.000 0.957 47 D HN 0.934 nan 8.370 nan 0.000 0.509 48 G N 0.503 109.342 108.800 0.067 0.000 2.159 48 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.256 48 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.256 48 G C 0.404 175.314 174.900 0.018 0.000 0.977 48 G CA 0.562 45.676 45.100 0.024 0.000 0.652 48 G HN 0.858 nan 8.290 nan 0.000 0.531 49 S N -0.633 115.098 115.700 0.052 0.000 2.603 49 S HA 0.526 4.988 4.470 -0.014 0.000 0.268 49 S C 1.101 175.755 174.600 0.091 0.000 1.317 49 S CA 0.443 58.677 58.200 0.057 0.000 1.012 49 S CB 1.702 64.937 63.200 0.059 0.000 0.926 49 S HN 0.366 nan 8.310 nan 0.000 0.539 50 E N 0.658 120.915 120.200 0.094 0.000 2.077 50 E HA -0.159 4.183 4.350 -0.014 0.000 0.193 50 E C 1.949 178.642 176.600 0.155 0.000 0.989 50 E CA 1.138 57.629 56.400 0.150 0.000 0.800 50 E CB -0.078 29.695 29.700 0.122 0.000 0.746 50 E HN 0.697 nan 8.360 nan 0.000 0.452 51 E N 0.840 121.105 120.200 0.107 0.000 2.033 51 E HA -0.272 4.070 4.350 -0.014 0.000 0.199 51 E C 2.111 178.772 176.600 0.101 0.000 1.011 51 E CA 1.249 57.703 56.400 0.090 0.000 0.815 51 E CB -0.154 29.587 29.700 0.068 0.000 0.755 51 E HN 0.309 nan 8.360 nan 0.000 0.451 52 E N -0.324 119.949 120.200 0.122 0.000 2.070 52 E HA -0.254 4.088 4.350 -0.014 0.000 0.197 52 E C 2.152 178.836 176.600 0.140 0.000 1.004 52 E CA 1.305 57.795 56.400 0.149 0.000 0.805 52 E CB -0.293 29.517 29.700 0.185 0.000 0.744 52 E HN 0.224 nan 8.360 nan 0.000 0.451 53 Y N 0.621 120.919 120.300 -0.002 0.000 2.114 53 Y HA -0.075 4.467 4.550 -0.014 0.000 0.284 53 Y C 2.229 178.091 175.900 -0.064 0.000 1.143 53 Y CA 2.025 60.095 58.100 -0.051 0.000 1.135 53 Y CB -0.940 37.499 38.460 -0.034 0.000 0.980 53 Y HN 0.107 nan 8.280 nan 0.000 0.499 54 G N 0.632 109.398 108.800 -0.057 0.000 2.418 54 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.217 54 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.217 54 G C 1.712 176.543 174.900 -0.115 0.000 1.158 54 G CA 1.059 46.082 45.100 -0.128 0.000 0.771 54 G HN 0.520 nan 8.290 nan 0.000 0.545 55 R N -0.375 120.102 120.500 -0.039 0.000 2.153 55 R HA 0.189 4.520 4.340 -0.014 0.000 0.218 55 R C 2.267 178.551 176.300 -0.026 0.000 1.072 55 R CA 0.750 56.842 56.100 -0.012 0.000 0.990 55 R CB -0.625 29.689 30.300 0.024 0.000 0.889 55 R HN 0.326 nan 8.270 nan 0.000 0.452 56 L N 1.644 122.826 121.223 -0.067 0.000 2.056 56 L HA -0.000 4.332 4.340 -0.014 0.000 0.207 56 L C 2.232 178.987 176.870 -0.192 0.000 1.078 56 L CA 1.380 56.175 54.840 -0.074 0.000 0.749 56 L CB -0.411 41.573 42.059 -0.125 0.000 0.901 56 L HN 0.157 nan 8.230 nan 0.000 0.433 57 L N -0.775 120.193 121.223 -0.425 0.000 2.012 57 L HA -0.229 4.103 4.340 -0.014 0.000 0.210 57 L C 2.646 179.196 176.870 -0.533 0.000 1.073 57 L CA 1.416 55.803 54.840 -0.755 0.000 0.748 57 L CB -0.931 40.336 42.059 -1.320 0.000 0.891 57 L HN 0.349 nan 8.230 nan 0.000 0.431 58 A N -1.245 121.420 122.820 -0.259 0.000 1.933 58 A HA -0.287 4.025 4.320 -0.014 0.000 0.218 58 A C 2.235 179.848 177.584 0.049 0.000 1.175 58 A CA 1.794 53.821 52.037 -0.016 0.000 0.628 58 A CB -1.001 18.035 19.000 0.060 0.000 0.814 58 A HN 0.582 nan 8.150 nan 0.000 0.444 59 H N -0.666 118.363 119.070 -0.068 0.000 2.321 59 H HA -0.110 4.438 4.556 -0.014 0.000 0.300 59 H C 2.068 177.385 175.328 -0.018 0.000 1.087 59 H CA 1.879 57.912 56.048 -0.025 0.000 1.319 59 H CB -0.151 29.600 29.762 -0.018 0.000 1.379 59 H HN 0.474 nan 8.280 nan 0.000 0.501 60 M N 0.478 119.954 119.600 -0.208 0.000 2.149 60 M HA -0.219 4.252 4.480 -0.014 0.000 0.261 60 M C 2.643 178.896 176.300 -0.078 0.000 1.064 60 M CA 1.638 56.809 55.300 -0.215 0.000 1.102 60 M CB -0.285 32.216 32.600 -0.164 0.000 1.369 60 M HN 0.419 nan 8.290 nan 0.000 0.408 61 Q N 0.939 120.731 119.800 -0.014 0.000 2.020 61 Q HA -0.216 4.116 4.340 -0.014 0.000 0.202 61 Q C 1.710 177.763 176.000 0.088 0.000 0.982 61 Q CA 1.790 57.664 55.803 0.119 0.000 0.838 61 Q CB -0.005 28.888 28.738 0.259 0.000 0.899 61 Q HN 0.553 nan 8.270 nan 0.000 0.423 62 E N 0.394 120.637 120.200 0.072 0.000 2.086 62 E HA -0.231 4.111 4.350 -0.014 0.000 0.200 62 E C 1.804 178.430 176.600 0.043 0.000 1.012 62 E CA 1.540 57.984 56.400 0.075 0.000 0.812 62 E CB -0.085 29.683 29.700 0.115 0.000 0.743 62 E HN 0.450 nan 8.360 nan 0.000 0.453 63 E N -0.632 119.559 120.200 -0.016 0.000 2.482 63 E HA -0.020 4.322 4.350 -0.014 0.000 0.196 63 E C 0.932 177.533 176.600 0.001 0.000 1.047 63 E CA 0.390 56.770 56.400 -0.034 0.000 0.869 63 E CB 0.275 29.887 29.700 -0.147 0.000 0.836 63 E HN 0.430 nan 8.360 nan 0.000 0.520 64 G N 1.099 109.916 108.800 0.030 0.000 2.160 64 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.251 64 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.251 64 G C 0.936 175.883 174.900 0.077 0.000 1.008 64 G CA 0.435 45.572 45.100 0.062 0.000 0.724 64 G HN 0.250 nan 8.290 nan 0.000 0.514 65 V N 0.168 120.117 119.914 0.059 0.000 2.649 65 V HA 0.249 4.360 4.120 -0.014 0.000 0.248 65 V C 1.534 177.734 176.094 0.177 0.000 1.054 65 V CA 1.983 64.341 62.300 0.097 0.000 1.073 65 V CB -0.351 31.485 31.823 0.023 0.000 0.699 65 V HN 0.779 nan 8.190 nan 0.000 0.463 66 I N -2.561 118.111 120.570 0.171 0.000 2.934 66 I HA 0.648 4.810 4.170 -0.014 0.000 0.306 66 I C -0.565 175.731 176.117 0.297 0.000 1.110 66 I CA -1.137 60.322 61.300 0.265 0.000 1.019 66 I CB 2.286 40.459 38.000 0.287 0.000 1.227 66 I HN -0.205 nan 8.210 nan 0.000 0.434 67 R N 2.144 122.848 120.500 0.340 0.000 2.637 67 R HA 0.461 4.792 4.340 -0.014 0.000 0.291 67 R C -0.874 175.614 176.300 0.313 0.000 0.963 67 R CA -1.008 55.263 56.100 0.285 0.000 0.901 67 R CB 2.501 32.907 30.300 0.178 0.000 1.160 67 R HN 0.578 nan 8.270 nan 0.000 0.457 68 K N 2.711 123.185 120.400 0.124 0.000 2.298 68 K HA 0.205 4.517 4.320 -0.014 0.000 0.280 68 K C -0.667 175.816 176.600 -0.195 0.000 1.032 68 K CA -0.229 55.859 56.287 -0.332 0.000 0.958 68 K CB 0.592 32.749 32.500 -0.572 0.000 0.978 68 K HN 0.424 nan 8.250 nan 0.000 0.472 69 L N 6.651 127.739 121.223 -0.226 0.000 2.288 69 L HA 0.202 4.534 4.340 -0.014 0.000 0.283 69 L C 1.211 177.968 176.870 -0.188 0.000 1.072 69 L CA -0.323 54.452 54.840 -0.109 0.000 0.862 69 L CB 0.755 42.856 42.059 0.069 0.000 1.245 69 L HN 0.725 nan 8.230 nan 0.000 0.432 70 K N 1.671 121.951 120.400 -0.200 0.000 2.362 70 K HA -0.155 4.157 4.320 -0.014 0.000 0.200 70 K C 1.661 178.116 176.600 -0.241 0.000 1.046 70 K CA 0.936 57.105 56.287 -0.197 0.000 0.952 70 K CB 0.104 32.516 32.500 -0.148 0.000 0.753 70 K HN 0.394 nan 8.250 nan 0.000 0.466 71 K N -0.020 120.141 120.400 -0.399 0.000 2.211 71 K HA -0.054 4.257 4.320 -0.014 0.000 0.203 71 K C -0.248 176.015 176.600 -0.563 0.000 1.050 71 K CA 0.817 56.753 56.287 -0.586 0.000 0.945 71 K CB 0.113 32.061 32.500 -0.919 0.000 0.732 71 K HN 0.122 nan 8.250 nan 0.000 0.451 72 Y N -0.147 120.118 120.300 -0.059 0.000 2.654 72 Y HA 0.240 4.782 4.550 -0.014 0.000 0.327 72 Y C -0.334 175.541 175.900 -0.041 0.000 1.122 72 Y CA -2.133 55.950 58.100 -0.028 0.000 1.227 72 Y CB 0.412 38.882 38.460 0.017 0.000 1.370 72 Y HN -0.128 nan 8.280 nan 0.000 0.528 73 D N 1.008 121.515 120.400 0.178 0.000 2.347 73 D HA 0.080 4.712 4.640 -0.014 0.000 0.235 73 D C -0.045 176.307 176.300 0.087 0.000 1.149 73 D CA 0.120 54.174 54.000 0.090 0.000 0.850 73 D CB -0.201 40.652 40.800 0.089 0.000 1.061 73 D HN 0.646 nan 8.370 nan 0.000 0.487 74 N N 3.025 121.732 118.700 0.013 0.000 2.714 74 N HA -0.206 4.525 4.740 -0.014 0.000 0.253 74 N C -1.213 174.319 175.510 0.036 0.000 1.024 74 N CA 0.139 53.212 53.050 0.039 0.000 0.726 74 N CB -1.008 37.605 38.487 0.209 0.000 0.908 74 N HN 0.317 nan 8.380 nan 0.000 0.542 75 C N 0.451 119.638 119.300 -0.188 0.000 2.493 75 C HA 0.732 5.184 4.460 -0.014 0.000 0.326 75 C C -0.269 174.550 174.990 -0.284 0.000 1.200 75 C CA -0.537 58.498 59.018 0.028 0.000 1.739 75 C CB 0.650 28.588 27.740 0.330 0.000 2.300 75 C HN 0.500 nan 8.230 nan 0.000 0.500 76 W N 1.736 123.227 121.300 0.318 0.000 3.032 76 W HA 0.687 5.339 4.660 -0.014 0.000 0.335 76 W C -0.907 175.827 176.519 0.359 0.000 1.154 76 W CA -0.665 56.840 57.345 0.265 0.000 1.204 76 W CB 1.080 30.645 29.460 0.174 0.000 1.416 76 W HN 0.371 nan 8.180 nan 0.000 0.521 77 L N 2.752 124.288 121.223 0.522 0.000 2.356 77 L HA 0.922 5.253 4.340 -0.014 0.000 0.277 77 L C -0.685 176.419 176.870 0.390 0.000 0.996 77 L CA -0.748 54.356 54.840 0.439 0.000 0.822 77 L CB 1.266 43.513 42.059 0.313 0.000 1.256 77 L HN 0.522 nan 8.230 nan 0.000 0.413 78 A N 6.041 129.094 122.820 0.388 0.000 2.330 78 A HA 0.797 5.109 4.320 -0.014 0.000 0.327 78 A C -1.256 176.425 177.584 0.162 0.000 1.155 78 A CA -0.530 51.695 52.037 0.313 0.000 0.803 78 A CB 0.758 20.016 19.000 0.430 0.000 1.208 78 A HN 0.720 nan 8.150 nan 0.000 0.477 79 L N 2.913 124.197 121.223 0.101 0.000 2.319 79 L HA 0.448 4.780 4.340 -0.014 0.000 0.281 79 L C 0.764 177.538 176.870 -0.160 0.000 1.005 79 L CA -0.593 54.263 54.840 0.026 0.000 0.828 79 L CB 1.850 43.956 42.059 0.079 0.000 1.227 79 L HN 0.909 nan 8.230 nan 0.000 0.415 80 T N -1.939 112.350 114.554 -0.441 0.000 2.874 80 T HA 0.155 4.497 4.350 -0.014 0.000 0.281 80 T C 0.111 174.570 174.700 -0.402 0.000 0.994 80 T CA -0.827 60.671 62.100 -1.002 0.000 1.015 80 T CB 1.462 69.391 68.868 -1.564 0.000 1.028 80 T HN 0.470 nan 8.240 nan 0.000 0.523 81 D N 2.236 122.448 120.400 -0.314 0.000 2.533 81 D HA 0.036 4.668 4.640 -0.014 0.000 0.236 81 D C -1.057 175.214 176.300 -0.049 0.000 1.137 81 D CA -1.622 52.361 54.000 -0.028 0.000 0.867 81 D CB 1.230 42.143 40.800 0.188 0.000 1.170 81 D HN 0.338 nan 8.370 nan 0.000 0.474 82 P HA -0.099 nan 4.420 nan 0.000 0.225 82 P C 0.909 178.258 177.300 0.082 0.000 1.148 82 P CA 0.773 63.946 63.100 0.122 0.000 0.779 82 P CB 0.249 31.997 31.700 0.081 0.000 0.780 83 R N -0.422 120.111 120.500 0.055 0.000 2.236 83 R HA 0.006 4.338 4.340 -0.014 0.000 0.208 83 R C 0.364 176.691 176.300 0.045 0.000 1.036 83 R CA 0.618 56.752 56.100 0.057 0.000 1.001 83 R CB -0.200 30.142 30.300 0.069 0.000 0.896 83 R HN 0.125 nan 8.270 nan 0.000 0.464 84 D N 0.095 120.510 120.400 0.026 0.000 2.378 84 D HA 0.094 4.726 4.640 -0.014 0.000 0.265 84 D C 0.268 176.500 176.300 -0.114 0.000 1.229 84 D CA -0.380 53.649 54.000 0.048 0.000 0.914 84 D CB 1.327 42.294 40.800 0.278 0.000 1.140 84 D HN -0.053 nan 8.370 nan 0.000 0.516 85 V N 0.615 120.379 119.914 -0.249 0.000 3.392 85 V HA 0.843 4.955 4.120 -0.014 0.000 0.285 85 V C 0.363 176.011 176.094 -0.743 0.000 1.582 85 V CA 0.395 62.398 62.300 -0.495 0.000 1.034 85 V CB -0.124 31.240 31.823 -0.766 0.000 0.846 85 V HN 0.477 nan 8.190 nan 0.000 0.431 86 A N 0.013 122.284 122.820 -0.916 0.000 2.601 86 A HA 0.700 5.012 4.320 -0.014 0.000 0.291 86 A C -0.591 176.519 177.584 -0.791 0.000 1.075 86 A CA -0.959 50.334 52.037 -1.240 0.000 0.671 86 A CB 0.991 19.718 19.000 -0.456 0.000 1.277 86 A HN 0.201 nan 8.150 nan 0.000 0.417 87 R N 0.275 120.581 120.500 -0.324 0.000 2.504 87 R HA 0.153 4.485 4.340 -0.014 0.000 0.291 87 R C -0.805 175.522 176.300 0.046 0.000 0.974 87 R CA 0.695 56.886 56.100 0.151 0.000 1.077 87 R CB -0.122 30.348 30.300 0.284 0.000 0.926 87 R HN 0.507 nan 8.270 nan 0.000 0.407 88 I N 3.244 123.869 120.570 0.092 0.000 2.337 88 I HA 0.029 4.190 4.170 -0.014 0.000 0.285 88 I C 1.396 177.565 176.117 0.086 0.000 1.041 88 I CA -0.107 61.233 61.300 0.068 0.000 1.199 88 I CB 1.428 39.473 38.000 0.074 0.000 1.370 88 I HN 0.727 nan 8.210 nan 0.000 0.470 89 E N 3.264 123.495 120.200 0.052 0.000 2.110 89 E HA -0.197 4.145 4.350 -0.014 0.000 0.193 89 E C 1.958 178.592 176.600 0.057 0.000 0.988 89 E CA 1.629 58.052 56.400 0.039 0.000 0.804 89 E CB 0.324 30.013 29.700 -0.018 0.000 0.745 89 E HN 0.757 nan 8.360 nan 0.000 0.458 90 S N -0.185 115.547 115.700 0.053 0.000 2.537 90 S HA -0.072 4.389 4.470 -0.014 0.000 0.240 90 S C 1.336 175.984 174.600 0.081 0.000 0.981 90 S CA 0.705 58.941 58.200 0.059 0.000 0.948 90 S CB -0.008 63.221 63.200 0.048 0.000 0.759 90 S HN 0.136 nan 8.310 nan 0.000 0.531 91 K N 0.746 121.206 120.400 0.101 0.000 2.506 91 K HA 0.225 4.537 4.320 -0.014 0.000 0.204 91 K C -0.790 175.907 176.600 0.161 0.000 1.045 91 K CA -0.041 56.322 56.287 0.127 0.000 1.074 91 K CB 1.151 33.730 32.500 0.131 0.000 0.842 91 K HN 0.176 nan 8.250 nan 0.000 0.514 92 T N 1.651 116.299 114.554 0.157 0.000 2.791 92 T HA 0.374 4.715 4.350 -0.014 0.000 0.288 92 T C -0.544 174.272 174.700 0.193 0.000 0.999 92 T CA -0.689 61.536 62.100 0.208 0.000 0.952 92 T CB 1.337 70.334 68.868 0.214 0.000 0.938 92 T HN 0.009 nan 8.240 nan 0.000 0.444 93 V N 1.443 121.495 119.914 0.229 0.000 2.962 93 V HA 0.784 4.895 4.120 -0.014 0.000 0.313 93 V C -0.915 175.306 176.094 0.212 0.000 1.099 93 V CA -1.208 61.193 62.300 0.169 0.000 0.971 93 V CB 1.952 33.835 31.823 0.101 0.000 1.028 93 V HN 0.810 nan 8.190 nan 0.000 0.430 94 I N 2.934 123.586 120.570 0.136 0.000 2.465 94 I HA 0.518 4.680 4.170 -0.014 0.000 0.291 94 I C -1.179 174.963 176.117 0.042 0.000 1.014 94 I CA -0.630 60.744 61.300 0.123 0.000 1.093 94 I CB 2.105 40.186 38.000 0.134 0.000 1.267 94 I HN 0.512 nan 8.210 nan 0.000 0.431 95 I N 5.592 126.135 120.570 -0.046 0.000 2.321 95 I HA 0.410 4.572 4.170 -0.014 0.000 0.291 95 I C 0.259 176.408 176.117 0.054 0.000 0.998 95 I CA 0.161 61.395 61.300 -0.110 0.000 1.227 95 I CB 1.594 39.435 38.000 -0.265 0.000 1.368 95 I HN 0.600 nan 8.210 nan 0.000 0.466 96 T N 0.849 115.547 114.554 0.240 0.000 2.864 96 T HA 0.338 4.680 4.350 -0.014 0.000 0.299 96 T C 0.390 175.329 174.700 0.398 0.000 1.166 96 T CA -0.740 61.528 62.100 0.281 0.000 1.007 96 T CB 1.592 70.620 68.868 0.265 0.000 1.219 96 T HN 0.517 nan 8.240 nan 0.000 0.506 97 Q N 0.320 120.257 119.800 0.228 0.000 2.050 97 Q HA -0.049 4.283 4.340 -0.014 0.000 0.202 97 Q C 0.164 176.306 176.000 0.237 0.000 0.980 97 Q CA 1.446 57.375 55.803 0.210 0.000 0.840 97 Q CB 0.163 28.963 28.738 0.103 0.000 0.898 97 Q HN 0.652 nan 8.270 nan 0.000 0.424 98 E N 0.385 120.649 120.200 0.106 0.000 2.166 98 E HA 0.007 4.349 4.350 -0.014 0.000 0.275 98 E C -0.264 176.126 176.600 -0.350 0.000 0.941 98 E CA -0.207 56.138 56.400 -0.092 0.000 0.784 98 E CB 1.620 31.266 29.700 -0.090 0.000 1.115 98 E HN 0.394 nan 8.360 nan 0.000 0.399 99 Q N 3.606 122.825 119.800 -0.969 0.000 2.124 99 Q HA -0.195 4.136 4.340 -0.014 0.000 0.202 99 Q C 1.757 177.381 176.000 -0.626 0.000 0.977 99 Q CA 1.654 56.516 55.803 -1.567 0.000 0.850 99 Q CB 0.120 27.769 28.738 -1.816 0.000 0.901 99 Q HN 0.453 nan 8.270 nan 0.000 0.429 100 R N -0.237 120.024 120.500 -0.397 0.000 2.193 100 R HA -0.125 4.207 4.340 -0.014 0.000 0.229 100 R C 0.879 177.106 176.300 -0.122 0.000 1.110 100 R CA 1.525 57.497 56.100 -0.212 0.000 0.988 100 R CB -0.248 29.957 30.300 -0.159 0.000 0.871 100 R HN 0.237 nan 8.270 nan 0.000 0.458 101 D N 0.340 120.679 120.400 -0.103 0.000 2.317 101 D HA -0.034 4.598 4.640 -0.014 0.000 0.211 101 D C 1.122 177.457 176.300 0.057 0.000 0.966 101 D CA 1.174 55.171 54.000 -0.006 0.000 0.876 101 D CB 0.237 41.042 40.800 0.008 0.000 0.927 101 D HN 0.291 nan 8.370 nan 0.000 0.519 102 T N -0.289 114.277 114.554 0.021 0.000 3.004 102 T HA 0.101 4.442 4.350 -0.014 0.000 0.243 102 T C 0.915 175.639 174.700 0.041 0.000 1.020 102 T CA 0.296 62.456 62.100 0.099 0.000 1.145 102 T CB 0.693 69.695 68.868 0.224 0.000 0.876 102 T HN 0.028 nan 8.240 nan 0.000 0.449 103 V N -0.711 119.187 119.914 -0.028 0.000 2.925 103 V HA 0.660 4.772 4.120 -0.014 0.000 0.311 103 V C -3.344 172.698 176.094 -0.087 0.000 1.104 103 V CA -3.330 58.941 62.300 -0.048 0.000 0.954 103 V CB 2.017 33.831 31.823 -0.016 0.000 1.022 103 V HN -0.127 nan 8.190 nan 0.000 0.427 104 P HA 0.284 nan 4.420 nan 0.000 0.269 104 P C -0.454 176.788 177.300 -0.096 0.000 1.209 104 P CA -0.127 62.918 63.100 -0.092 0.000 0.776 104 P CB 0.299 31.945 31.700 -0.090 0.000 0.876 105 I N 4.192 124.702 120.570 -0.100 0.000 2.421 105 I HA 0.163 4.325 4.170 -0.014 0.000 0.291 105 I C -1.995 174.074 176.117 -0.080 0.000 1.089 105 I CA -2.597 58.647 61.300 -0.094 0.000 1.354 105 I CB -0.303 37.639 38.000 -0.098 0.000 1.413 105 I HN 0.157 nan 8.210 nan 0.000 0.513 106 P HA 0.162 nan 4.420 nan 0.000 0.272 106 P C 0.765 178.027 177.300 -0.064 0.000 1.230 106 P CA -0.471 62.582 63.100 -0.078 0.000 0.788 106 P CB 1.209 32.866 31.700 -0.072 0.000 0.949 107 K N 0.753 121.113 120.400 -0.066 0.000 2.103 107 K HA -0.086 4.226 4.320 -0.014 0.000 0.204 107 K C 1.287 177.864 176.600 -0.039 0.000 1.052 107 K CA 1.972 58.228 56.287 -0.051 0.000 0.945 107 K CB 0.032 32.501 32.500 -0.051 0.000 0.722 107 K HN 0.565 nan 8.250 nan 0.000 0.443 108 S N -2.108 113.568 115.700 -0.039 0.000 3.039 108 S HA 0.294 4.756 4.470 -0.014 0.000 0.251 108 S C 0.438 175.027 174.600 -0.018 0.000 1.064 108 S CA 0.096 58.280 58.200 -0.026 0.000 0.822 108 S CB 1.264 64.450 63.200 -0.023 0.000 0.802 108 S HN 0.299 nan 8.310 nan 0.000 0.519 109 G N 1.702 110.492 108.800 -0.018 0.000 2.881 109 G HA2 0.146 4.098 3.960 -0.014 0.000 0.597 109 G HA3 0.146 4.098 3.960 -0.014 0.000 0.597 109 G C -0.951 173.937 174.900 -0.021 0.000 1.188 109 G CA -0.582 44.501 45.100 -0.029 0.000 1.218 109 G HN 0.591 nan 8.290 nan 0.000 0.544 110 Q N 1.351 121.145 119.800 -0.010 0.000 2.241 110 Q HA 0.702 5.033 4.340 -0.014 0.000 0.254 110 Q C 0.666 176.662 176.000 -0.007 0.000 0.917 110 Q CA -0.346 55.457 55.803 0.000 0.000 0.919 110 Q CB 1.353 30.100 28.738 0.015 0.000 1.237 110 Q HN 0.818 nan 8.270 nan 0.000 0.434 111 S N 2.095 117.793 115.700 -0.004 0.000 2.549 111 S HA 0.026 4.488 4.470 -0.014 0.000 0.279 111 S C 0.196 174.798 174.600 0.003 0.000 1.321 111 S CA -0.075 58.116 58.200 -0.015 0.000 1.054 111 S CB 0.448 63.641 63.200 -0.011 0.000 0.899 111 S HN 0.779 nan 8.310 nan 0.000 0.497 112 Q N 4.143 123.940 119.800 -0.004 0.000 2.159 112 Q HA 0.318 4.650 4.340 -0.014 0.000 0.217 112 Q C 0.401 176.407 176.000 0.011 0.000 0.818 112 Q CA -0.041 55.771 55.803 0.016 0.000 1.008 112 Q CB -0.039 28.726 28.738 0.043 0.000 1.148 112 Q HN 0.692 nan 8.270 nan 0.000 0.491 113 L N 0.398 121.619 121.223 -0.003 0.000 2.607 113 L HA 0.503 4.835 4.340 -0.014 0.000 0.228 113 L C 0.650 177.554 176.870 0.057 0.000 1.123 113 L CA 0.232 55.076 54.840 0.007 0.000 0.890 113 L CB 0.628 42.632 42.059 -0.092 0.000 1.103 113 L HN 0.412 nan 8.230 nan 0.000 0.468 114 G N 0.316 109.142 108.800 0.043 0.000 2.324 114 G HA2 0.326 4.278 3.960 -0.014 0.000 0.293 114 G HA3 0.326 4.278 3.960 -0.014 0.000 0.293 114 G C -1.524 173.426 174.900 0.083 0.000 1.297 114 G CA -0.963 44.175 45.100 0.065 0.000 0.853 114 G HN 0.011 nan 8.290 nan 0.000 0.535 115 R N -0.521 120.049 120.500 0.117 0.000 2.507 115 R HA 0.321 4.653 4.340 -0.014 0.000 0.298 115 R C -1.415 175.010 176.300 0.208 0.000 1.087 115 R CA -0.585 55.603 56.100 0.147 0.000 0.917 115 R CB 2.335 32.700 30.300 0.109 0.000 1.173 115 R HN 0.568 nan 8.270 nan 0.000 0.472 116 W N 5.600 126.926 121.300 0.043 0.000 2.313 116 W HA 0.471 5.123 4.660 -0.014 0.000 0.328 116 W C -0.679 175.875 176.519 0.059 0.000 1.197 116 W CA -0.687 56.685 57.345 0.046 0.000 1.235 116 W CB 1.085 30.565 29.460 0.033 0.000 1.158 116 W HN 0.440 nan 8.180 nan 0.000 0.578 117 M N 6.112 125.282 119.600 -0.716 0.000 2.326 117 M HA 0.307 4.778 4.480 -0.014 0.000 0.292 117 M C -0.184 175.385 176.300 -1.217 0.000 1.081 117 M CA -0.567 54.259 55.300 -0.789 0.000 0.919 117 M CB 1.563 34.006 32.600 -0.261 0.000 1.634 117 M HN 0.559 nan 8.290 nan 0.000 0.451 118 S N 2.727 117.700 115.700 -1.211 0.000 2.573 118 S HA 0.112 4.574 4.470 -0.014 0.000 0.277 118 S C 0.550 174.991 174.600 -0.265 0.000 1.346 118 S CA -0.039 57.721 58.200 -0.733 0.000 1.034 118 S CB 0.695 63.670 63.200 -0.375 0.000 0.879 118 S HN 0.872 nan 8.310 nan 0.000 0.528 119 E N 1.438 121.583 120.200 -0.092 0.000 2.085 119 E HA -0.204 4.138 4.350 -0.014 0.000 0.194 119 E C 2.155 178.780 176.600 0.041 0.000 0.994 119 E CA 1.564 57.970 56.400 0.011 0.000 0.801 119 E CB -0.154 29.565 29.700 0.032 0.000 0.743 119 E HN 0.876 nan 8.360 nan 0.000 0.453 120 E N 1.456 121.661 120.200 0.008 0.000 2.077 120 E HA -0.221 4.121 4.350 -0.014 0.000 0.193 120 E C 1.389 177.988 176.600 -0.001 0.000 0.989 120 E CA 1.151 57.556 56.400 0.009 0.000 0.800 120 E CB -0.316 29.391 29.700 0.011 0.000 0.746 120 E HN 0.249 nan 8.360 nan 0.000 0.452 121 D N 0.628 121.015 120.400 -0.022 0.000 2.097 121 D HA -0.116 4.516 4.640 -0.014 0.000 0.195 121 D C 1.763 178.074 176.300 0.019 0.000 0.989 121 D CA 0.783 54.771 54.000 -0.020 0.000 0.827 121 D CB -0.556 40.207 40.800 -0.061 0.000 0.966 121 D HN 0.158 nan 8.370 nan 0.000 0.456 122 F N 1.832 121.735 119.950 -0.080 0.000 2.134 122 F HA -0.147 4.372 4.527 -0.014 0.000 0.299 122 F C 2.296 178.113 175.800 0.028 0.000 1.097 122 F CA 1.530 59.513 58.000 -0.028 0.000 1.264 122 F CB -0.104 38.861 39.000 -0.058 0.000 1.001 122 F HN -0.091 nan 8.300 nan 0.000 0.479 123 E N 0.264 120.420 120.200 -0.073 0.000 2.085 123 E HA -0.258 4.083 4.350 -0.014 0.000 0.194 123 E C 2.166 178.705 176.600 -0.102 0.000 0.994 123 E CA 1.624 57.953 56.400 -0.118 0.000 0.801 123 E CB -0.081 29.605 29.700 -0.022 0.000 0.743 123 E HN 0.446 nan 8.360 nan 0.000 0.453 124 K N -0.021 120.331 120.400 -0.080 0.000 2.026 124 K HA -0.112 4.200 4.320 -0.014 0.000 0.208 124 K C 2.194 178.726 176.600 -0.113 0.000 1.048 124 K CA 1.096 57.341 56.287 -0.069 0.000 0.929 124 K CB -0.164 32.309 32.500 -0.046 0.000 0.713 124 K HN 0.134 nan 8.250 nan 0.000 0.439 125 A N 1.027 123.754 122.820 -0.155 0.000 1.933 125 A HA -0.186 4.126 4.320 -0.014 0.000 0.218 125 A C 2.004 179.435 177.584 -0.255 0.000 1.175 125 A CA 1.210 53.139 52.037 -0.179 0.000 0.628 125 A CB -0.687 18.243 19.000 -0.115 0.000 0.814 125 A HN 0.349 nan 8.150 nan 0.000 0.444 126 F N 1.530 121.143 119.950 -0.562 0.000 2.075 126 F HA -0.200 4.319 4.527 -0.014 0.000 0.297 126 F C 1.976 177.654 175.800 -0.203 0.000 1.113 126 F CA 2.100 59.836 58.000 -0.441 0.000 1.218 126 F CB -0.242 38.338 39.000 -0.701 0.000 0.984 126 F HN 0.213 nan 8.300 nan 0.000 0.472 127 N N 0.634 119.290 118.700 -0.073 0.000 2.289 127 N HA -0.113 4.619 4.740 -0.014 0.000 0.184 127 N C 1.684 177.083 175.510 -0.185 0.000 1.016 127 N CA 1.200 54.190 53.050 -0.101 0.000 0.872 127 N CB -0.642 37.837 38.487 -0.015 0.000 0.973 127 N HN 0.411 nan 8.380 nan 0.000 0.433 128 A N -0.048 122.642 122.820 -0.217 0.000 2.238 128 A HA 0.124 4.436 4.320 -0.014 0.000 0.208 128 A C 2.021 179.386 177.584 -0.365 0.000 1.177 128 A CA 0.484 52.385 52.037 -0.227 0.000 0.804 128 A CB 0.128 19.021 19.000 -0.178 0.000 0.823 128 A HN 0.165 nan 8.150 nan 0.000 0.482 129 R N -2.808 117.352 120.500 -0.567 0.000 2.411 129 R HA 0.314 4.646 4.340 -0.014 0.000 0.176 129 R C 1.270 177.002 176.300 -0.946 0.000 1.072 129 R CA 0.453 55.886 56.100 -1.112 0.000 1.132 129 R CB -0.179 29.017 30.300 -1.840 0.000 1.203 129 R HN 0.384 nan 8.270 nan 0.000 0.537 130 F N 1.747 121.239 119.950 -0.764 0.000 2.293 130 F HA 0.125 4.644 4.527 -0.014 0.000 0.297 130 F C -1.375 174.252 175.800 -0.289 0.000 1.089 130 F CA -0.325 57.381 58.000 -0.489 0.000 1.377 130 F CB -0.756 37.773 39.000 -0.786 0.000 1.051 130 F HN -0.188 nan 8.300 nan 0.000 0.511 131 P HA 0.070 nan 4.420 nan 0.000 0.257 131 P C 0.702 177.977 177.300 -0.040 0.000 1.189 131 P CA 1.496 64.556 63.100 -0.066 0.000 0.780 131 P CB -0.037 31.617 31.700 -0.076 0.000 0.772 132 G N 3.188 111.983 108.800 -0.008 0.000 2.168 132 G HA2 -0.400 3.552 3.960 -0.014 0.000 0.263 132 G HA3 -0.400 3.552 3.960 -0.014 0.000 0.263 132 G C 1.191 176.087 174.900 -0.008 0.000 0.977 132 G CA 0.264 45.361 45.100 -0.005 0.000 0.659 132 G HN 0.667 nan 8.290 nan 0.000 0.533 133 C N -1.163 118.139 119.300 0.003 0.000 2.409 133 C HA 0.349 4.801 4.460 -0.014 0.000 0.284 133 C C 2.368 177.338 174.990 -0.034 0.000 1.354 133 C CA 1.568 60.589 59.018 0.004 0.000 1.787 133 C CB -0.715 27.066 27.740 0.068 0.000 1.900 133 C HN 0.500 nan 8.230 nan 0.000 0.520 134 M N 0.070 119.657 119.600 -0.021 0.000 2.419 134 M HA 0.199 4.671 4.480 -0.014 0.000 0.252 134 M C 0.480 176.756 176.300 -0.040 0.000 1.143 134 M CA -0.206 55.071 55.300 -0.038 0.000 0.985 134 M CB -0.094 32.487 32.600 -0.031 0.000 1.489 134 M HN 0.091 nan 8.290 nan 0.000 0.484 135 K N 1.362 121.742 120.400 -0.033 0.000 2.504 135 K HA 0.085 4.396 4.320 -0.014 0.000 0.278 135 K C 1.086 177.657 176.600 -0.049 0.000 1.025 135 K CA 1.564 57.829 56.287 -0.036 0.000 1.093 135 K CB -0.114 32.369 32.500 -0.028 0.000 0.873 135 K HN 0.456 nan 8.250 nan 0.000 0.483 136 G N 3.301 112.059 108.800 -0.069 0.000 2.176 136 G HA2 -0.288 3.664 3.960 -0.014 0.000 0.253 136 G HA3 -0.288 3.664 3.960 -0.014 0.000 0.253 136 G C -0.080 174.784 174.900 -0.061 0.000 0.979 136 G CA 0.383 45.439 45.100 -0.074 0.000 0.641 136 G HN 0.601 nan 8.290 nan 0.000 0.530 137 R N -0.427 120.038 120.500 -0.059 0.000 2.892 137 R HA 0.632 4.964 4.340 -0.014 0.000 0.265 137 R C -0.594 175.685 176.300 -0.035 0.000 1.025 137 R CA -0.573 55.515 56.100 -0.021 0.000 0.982 137 R CB 1.095 31.385 30.300 -0.017 0.000 1.185 137 R HN 0.101 nan 8.270 nan 0.000 0.484 138 T N 2.249 116.789 114.554 -0.023 0.000 2.817 138 T HA 0.193 4.535 4.350 -0.014 0.000 0.293 138 T C 0.096 174.649 174.700 -0.246 0.000 0.964 138 T CA -0.212 61.789 62.100 -0.165 0.000 1.085 138 T CB 0.586 69.210 68.868 -0.406 0.000 0.921 138 T HN 0.343 nan 8.240 nan 0.000 0.502 139 M N 4.981 124.463 119.600 -0.196 0.000 2.105 139 M HA 0.345 4.817 4.480 -0.014 0.000 0.350 139 M C -1.504 174.687 176.300 -0.181 0.000 1.308 139 M CA -0.529 54.696 55.300 -0.125 0.000 1.108 139 M CB 0.101 32.644 32.600 -0.096 0.000 1.622 139 M HN 0.553 nan 8.290 nan 0.000 0.468 140 Y N 3.786 124.122 120.300 0.059 0.000 2.304 140 Y HA 0.421 4.963 4.550 -0.013 0.000 0.328 140 Y C -0.055 175.900 175.900 0.092 0.000 1.123 140 Y CA -0.648 57.496 58.100 0.074 0.000 1.218 140 Y CB 1.109 39.572 38.460 0.005 0.000 1.207 140 Y HN 0.364 nan 8.280 nan 0.000 0.495 141 V N 5.760 125.828 119.914 0.257 0.000 2.333 141 V HA 0.290 4.402 4.120 -0.014 0.000 0.274 141 V C -0.125 176.102 176.094 0.222 0.000 1.028 141 V CA -0.706 61.712 62.300 0.197 0.000 0.851 141 V CB 0.473 32.372 31.823 0.126 0.000 1.000 141 V HN 0.577 nan 8.190 nan 0.000 0.456 142 I N 7.859 128.571 120.570 0.236 0.000 2.337 142 I HA 0.345 4.507 4.170 -0.014 0.000 0.285 142 I C -2.462 173.844 176.117 0.315 0.000 1.041 142 I CA -1.916 59.527 61.300 0.238 0.000 1.199 142 I CB 1.752 39.865 38.000 0.187 0.000 1.370 142 I HN 0.407 nan 8.210 nan 0.000 0.470 143 P HA 0.279 nan 4.420 nan 0.000 0.287 143 P C -1.018 176.408 177.300 0.210 0.000 1.294 143 P CA -0.156 63.025 63.100 0.135 0.000 0.776 143 P CB 0.337 32.058 31.700 0.034 0.000 0.889 144 F N -0.108 119.871 119.950 0.048 0.000 2.578 144 F HA 0.736 5.255 4.527 -0.014 0.000 0.311 144 F C -0.630 175.194 175.800 0.041 0.000 1.094 144 F CA -1.399 56.618 58.000 0.028 0.000 0.923 144 F CB 1.465 40.477 39.000 0.021 0.000 1.230 144 F HN 0.154 nan 8.300 nan 0.000 0.450 145 S N 4.366 120.114 115.700 0.079 0.000 2.437 145 S HA 0.592 5.054 4.470 -0.014 0.000 0.305 145 S C -0.538 174.058 174.600 -0.007 0.000 1.109 145 S CA -0.785 57.408 58.200 -0.012 0.000 1.099 145 S CB 0.433 63.615 63.200 -0.030 0.000 1.004 145 S HN 0.613 nan 8.310 nan 0.000 0.475 146 M N 4.523 124.063 119.600 -0.100 0.000 2.135 146 M HA 0.440 4.911 4.480 -0.014 0.000 0.345 146 M C 0.830 176.918 176.300 -0.353 0.000 1.340 146 M CA 0.288 55.404 55.300 -0.307 0.000 1.162 146 M CB -0.472 31.764 32.600 -0.608 0.000 1.570 146 M HN 1.042 nan 8.290 nan 0.000 0.454 147 G N 5.858 114.459 108.800 -0.331 0.000 2.612 147 G HA2 -0.048 3.904 3.960 -0.014 0.000 0.686 147 G HA3 -0.048 3.904 3.960 -0.014 0.000 0.686 147 G C -3.287 171.499 174.900 -0.189 0.000 1.274 147 G CA -1.449 43.490 45.100 -0.268 0.000 0.849 147 G HN 0.395 nan 8.290 nan 0.000 0.595 148 P HA 0.178 nan 4.420 nan 0.000 0.261 148 P C 0.910 178.125 177.300 -0.143 0.000 1.183 148 P CA -0.296 62.676 63.100 -0.212 0.000 0.761 148 P CB 0.448 32.005 31.700 -0.238 0.000 0.785 149 L N 3.857 125.004 121.223 -0.126 0.000 2.660 149 L HA -0.037 4.294 4.340 -0.014 0.000 0.272 149 L C 1.435 178.258 176.870 -0.078 0.000 1.194 149 L CA 1.280 56.069 54.840 -0.086 0.000 0.945 149 L CB -0.873 41.141 42.059 -0.075 0.000 1.212 149 L HN 0.847 nan 8.230 nan 0.000 0.490 150 G N 2.581 111.346 108.800 -0.059 0.000 2.162 150 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.260 150 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.260 150 G C 0.431 175.295 174.900 -0.061 0.000 0.976 150 G CA 0.479 45.547 45.100 -0.053 0.000 0.655 150 G HN 0.785 nan 8.290 nan 0.000 0.533 151 S N 0.546 116.202 115.700 -0.073 0.000 2.562 151 S HA 0.453 4.915 4.470 -0.014 0.000 0.281 151 S C -0.061 174.499 174.600 -0.067 0.000 1.333 151 S CA -0.153 58.000 58.200 -0.078 0.000 1.052 151 S CB 1.123 64.267 63.200 -0.092 0.000 0.884 151 S HN 0.059 nan 8.310 nan 0.000 0.506 152 P HA -0.002 nan 4.420 nan 0.000 0.222 152 P C 0.768 177.994 177.300 -0.125 0.000 1.147 152 P CA 0.999 64.048 63.100 -0.085 0.000 0.790 152 P CB 0.049 31.699 31.700 -0.083 0.000 0.780 153 L N -2.391 118.759 121.223 -0.122 0.000 2.567 153 L HA 0.211 4.542 4.340 -0.014 0.000 0.225 153 L C 1.142 178.011 176.870 -0.002 0.000 1.119 153 L CA -0.455 54.285 54.840 -0.165 0.000 0.871 153 L CB -0.470 41.515 42.059 -0.124 0.000 1.036 153 L HN -0.131 nan 8.230 nan 0.000 0.459 154 A N 0.926 123.760 122.820 0.023 0.000 2.371 154 A HA 0.454 4.766 4.320 -0.014 0.000 0.257 154 A C -0.032 177.652 177.584 0.166 0.000 1.089 154 A CA -0.025 52.075 52.037 0.106 0.000 0.794 154 A CB 0.388 19.387 19.000 -0.001 0.000 1.029 154 A HN 0.057 nan 8.150 nan 0.000 0.488 155 K N 1.583 122.163 120.400 0.301 0.000 2.422 155 K HA 0.547 4.859 4.320 -0.014 0.000 0.251 155 K C -1.303 175.455 176.600 0.264 0.000 0.933 155 K CA -0.333 56.152 56.287 0.330 0.000 0.798 155 K CB 2.211 35.060 32.500 0.581 0.000 1.238 155 K HN 0.633 nan 8.250 nan 0.000 0.428 156 I N 0.802 121.495 120.570 0.204 0.000 2.437 156 I HA 0.433 4.595 4.170 -0.014 0.000 0.298 156 I C 0.640 176.784 176.117 0.044 0.000 0.984 156 I CA -0.401 60.924 61.300 0.042 0.000 1.214 156 I CB 1.926 39.925 38.000 -0.002 0.000 1.365 156 I HN 0.661 nan 8.210 nan 0.000 0.469 157 G N 5.758 114.286 108.800 -0.454 0.000 2.605 157 G HA2 0.717 4.669 3.960 -0.014 0.000 0.296 157 G HA3 0.717 4.669 3.960 -0.014 0.000 0.296 157 G C -1.212 173.350 174.900 -0.564 0.000 1.304 157 G CA -0.411 44.351 45.100 -0.563 0.000 0.941 157 G HN 0.291 nan 8.290 nan 0.000 0.475 158 I N 0.878 121.450 120.570 0.005 0.000 2.410 158 I HA 0.346 4.508 4.170 -0.014 0.000 0.286 158 I C -0.336 176.126 176.117 0.575 0.000 1.009 158 I CA -0.712 60.734 61.300 0.243 0.000 1.111 158 I CB 1.534 39.617 38.000 0.138 0.000 1.262 158 I HN 0.643 nan 8.210 nan 0.000 0.443 159 E N 7.245 127.835 120.200 0.649 0.000 2.151 159 E HA 0.534 4.876 4.350 -0.014 0.000 0.275 159 E C -1.374 175.439 176.600 0.356 0.000 0.936 159 E CA -0.599 56.100 56.400 0.499 0.000 0.777 159 E CB 1.310 31.201 29.700 0.318 0.000 1.108 159 E HN 0.489 nan 8.360 nan 0.000 0.401 160 L N 3.896 125.314 121.223 0.326 0.000 2.275 160 L HA 0.491 4.822 4.340 -0.014 0.000 0.288 160 L C 0.222 177.233 176.870 0.235 0.000 1.046 160 L CA -0.488 54.468 54.840 0.194 0.000 0.805 160 L CB 1.638 43.706 42.059 0.015 0.000 1.193 160 L HN 0.522 nan 8.230 nan 0.000 0.426 161 T N -0.488 114.207 114.554 0.235 0.000 2.894 161 T HA 0.279 4.621 4.350 -0.014 0.000 0.309 161 T C -0.539 174.312 174.700 0.252 0.000 1.208 161 T CA -0.610 61.658 62.100 0.281 0.000 1.016 161 T CB 1.598 70.668 68.868 0.338 0.000 1.192 161 T HN 0.735 nan 8.240 nan 0.000 0.491 162 D N 1.051 121.550 120.400 0.164 0.000 2.368 162 D HA 0.223 4.855 4.640 -0.014 0.000 0.218 162 D C 0.335 176.738 176.300 0.172 0.000 1.112 162 D CA -0.203 53.884 54.000 0.146 0.000 0.834 162 D CB 0.262 41.066 40.800 0.007 0.000 0.953 162 D HN 0.256 nan 8.370 nan 0.000 0.505 163 S N 0.704 116.507 115.700 0.171 0.000 2.498 163 S HA 0.416 4.878 4.470 -0.014 0.000 0.324 163 S C -1.918 172.645 174.600 -0.061 0.000 1.071 163 S CA -1.500 56.735 58.200 0.058 0.000 1.113 163 S CB 1.648 64.889 63.200 0.068 0.000 0.976 163 S HN -0.265 nan 8.310 nan 0.000 0.462 164 P HA -0.127 nan 4.420 nan 0.000 0.216 164 P C 1.003 178.188 177.300 -0.192 0.000 1.150 164 P CA 0.916 63.803 63.100 -0.355 0.000 0.837 164 P CB -0.120 31.461 31.700 -0.198 0.000 0.786 165 Y N 0.362 120.554 120.300 -0.180 0.000 2.207 165 Y HA -0.212 4.330 4.550 -0.013 0.000 0.287 165 Y C 1.992 177.832 175.900 -0.102 0.000 1.156 165 Y CA 1.349 59.391 58.100 -0.096 0.000 1.182 165 Y CB -0.899 37.543 38.460 -0.030 0.000 0.979 165 Y HN -0.265 nan 8.280 nan 0.000 0.521 166 V N -0.991 118.909 119.914 -0.023 0.000 2.358 166 V HA -0.282 3.830 4.120 -0.014 0.000 0.246 166 V C 2.346 178.305 176.094 -0.225 0.000 1.047 166 V CA 1.582 63.798 62.300 -0.139 0.000 1.035 166 V CB -0.768 31.004 31.823 -0.086 0.000 0.658 166 V HN 0.345 nan 8.190 nan 0.000 0.452 167 V N 0.581 120.353 119.914 -0.235 0.000 2.252 167 V HA -0.323 3.789 4.120 -0.014 0.000 0.249 167 V C 2.757 178.730 176.094 -0.203 0.000 1.056 167 V CA 2.310 64.461 62.300 -0.249 0.000 1.022 167 V CB -1.340 30.230 31.823 -0.421 0.000 0.641 167 V HN 0.562 nan 8.190 nan 0.000 0.445 168 A N -0.248 122.463 122.820 -0.181 0.000 1.883 168 A HA -0.247 4.065 4.320 -0.014 0.000 0.217 168 A C 2.474 179.971 177.584 -0.145 0.000 1.186 168 A CA 2.569 54.586 52.037 -0.033 0.000 0.624 168 A CB -0.850 18.121 19.000 -0.048 0.000 0.822 168 A HN 0.532 nan 8.150 nan 0.000 0.444 169 S N -0.588 114.928 115.700 -0.306 0.000 2.383 169 S HA -0.105 4.357 4.470 -0.014 0.000 0.227 169 S C 1.978 176.398 174.600 -0.300 0.000 1.026 169 S CA 1.512 59.511 58.200 -0.335 0.000 0.981 169 S CB -0.292 62.605 63.200 -0.504 0.000 0.818 169 S HN 0.457 nan 8.310 nan 0.000 0.472 170 M N 1.126 120.544 119.600 -0.303 0.000 2.213 170 M HA 0.002 4.474 4.480 -0.014 0.000 0.263 170 M C 2.154 178.307 176.300 -0.245 0.000 1.062 170 M CA 1.112 56.231 55.300 -0.303 0.000 1.105 170 M CB -1.051 31.364 32.600 -0.309 0.000 1.385 170 M HN 0.278 nan 8.290 nan 0.000 0.417 171 R N 0.382 120.739 120.500 -0.238 0.000 2.096 171 R HA -0.113 4.219 4.340 -0.014 0.000 0.235 171 R C 1.999 178.141 176.300 -0.264 0.000 1.127 171 R CA 1.331 57.273 56.100 -0.264 0.000 0.968 171 R CB -0.135 29.917 30.300 -0.413 0.000 0.861 171 R HN 0.326 nan 8.270 nan 0.000 0.440 172 I N -0.053 120.362 120.570 -0.258 0.000 2.333 172 I HA -0.203 3.959 4.170 -0.014 0.000 0.246 172 I C 1.980 177.990 176.117 -0.179 0.000 1.106 172 I CA 0.732 61.911 61.300 -0.202 0.000 1.411 172 I CB -0.022 37.888 38.000 -0.149 0.000 1.082 172 I HN 0.163 nan 8.210 nan 0.000 0.420 173 M N 0.093 119.573 119.600 -0.200 0.000 2.514 173 M HA 0.095 4.566 4.480 -0.014 0.000 0.258 173 M C 0.989 177.178 176.300 -0.185 0.000 1.119 173 M CA 0.691 55.870 55.300 -0.202 0.000 1.111 173 M CB -0.922 31.524 32.600 -0.256 0.000 1.390 173 M HN 0.310 nan 8.290 nan 0.000 0.475 174 T N -1.582 112.871 114.554 -0.168 0.000 2.864 174 T HA 0.670 5.011 4.350 -0.014 0.000 0.289 174 T C -0.420 174.245 174.700 -0.059 0.000 1.082 174 T CA -0.969 61.072 62.100 -0.098 0.000 1.009 174 T CB 2.094 70.924 68.868 -0.065 0.000 1.234 174 T HN -0.011 nan 8.240 nan 0.000 0.526 175 R N 0.953 121.445 120.500 -0.014 0.000 2.221 175 R HA 0.594 4.926 4.340 -0.014 0.000 0.327 175 R C -0.233 176.088 176.300 0.036 0.000 1.033 175 R CA -0.376 55.715 56.100 -0.015 0.000 0.887 175 R CB 0.750 31.028 30.300 -0.037 0.000 1.057 175 R HN 0.574 nan 8.270 nan 0.000 0.455 176 M N 2.152 121.759 119.600 0.011 0.000 2.464 176 M HA 0.631 5.103 4.480 -0.014 0.000 0.308 176 M C -0.223 176.093 176.300 0.027 0.000 1.127 176 M CA -0.050 55.276 55.300 0.044 0.000 0.913 176 M CB 2.010 34.610 32.600 0.001 0.000 1.689 176 M HN 0.732 nan 8.290 nan 0.000 0.445 177 G N 2.239 111.070 108.800 0.052 0.000 2.298 177 G HA2 -0.134 3.817 3.960 -0.014 0.000 0.309 177 G HA3 -0.134 3.817 3.960 -0.014 0.000 0.309 177 G C 0.028 174.945 174.900 0.029 0.000 1.279 177 G CA -0.055 45.070 45.100 0.042 0.000 1.042 177 G HN 0.576 nan 8.290 nan 0.000 0.480 178 T N 0.992 115.559 114.554 0.021 0.000 2.759 178 T HA -0.116 4.226 4.350 -0.014 0.000 0.269 178 T C 2.895 177.594 174.700 -0.001 0.000 1.042 178 T CA 3.227 65.332 62.100 0.009 0.000 1.140 178 T CB -0.593 68.279 68.868 0.007 0.000 0.864 178 T HN 1.536 nan 8.240 nan 0.000 0.455 179 S N 1.270 116.968 115.700 -0.003 0.000 2.383 179 S HA -0.110 4.351 4.470 -0.014 0.000 0.229 179 S C 2.129 176.720 174.600 -0.015 0.000 1.030 179 S CA 1.110 59.304 58.200 -0.011 0.000 1.002 179 S CB -0.919 62.272 63.200 -0.015 0.000 0.829 179 S HN 0.328 nan 8.310 nan 0.000 0.467 180 V N 2.034 121.941 119.914 -0.012 0.000 2.358 180 V HA -0.072 4.040 4.120 -0.014 0.000 0.246 180 V C 2.590 178.664 176.094 -0.033 0.000 1.047 180 V CA 1.689 63.978 62.300 -0.019 0.000 1.035 180 V CB -0.855 30.964 31.823 -0.006 0.000 0.658 180 V HN 0.455 nan 8.190 nan 0.000 0.452 181 L N -0.286 120.918 121.223 -0.032 0.000 2.042 181 L HA -0.219 4.113 4.340 -0.014 0.000 0.210 181 L C 2.597 179.446 176.870 -0.034 0.000 1.076 181 L CA 1.756 56.569 54.840 -0.046 0.000 0.749 181 L CB -0.558 41.479 42.059 -0.036 0.000 0.893 181 L HN 0.403 nan 8.230 nan 0.000 0.432 182 E N -0.176 120.010 120.200 -0.022 0.000 2.106 182 E HA -0.185 4.157 4.350 -0.014 0.000 0.192 182 E C 2.270 178.859 176.600 -0.017 0.000 0.984 182 E CA 1.054 57.444 56.400 -0.017 0.000 0.806 182 E CB -0.123 29.569 29.700 -0.013 0.000 0.750 182 E HN 0.502 nan 8.360 nan 0.000 0.458 183 A N 1.046 123.854 122.820 -0.020 0.000 1.968 183 A HA -0.118 4.193 4.320 -0.014 0.000 0.217 183 A C 2.108 179.684 177.584 -0.014 0.000 1.169 183 A CA 0.678 52.704 52.037 -0.019 0.000 0.638 183 A CB -0.384 18.602 19.000 -0.023 0.000 0.812 183 A HN 0.202 nan 8.150 nan 0.000 0.446 184 L N -0.495 120.716 121.223 -0.020 0.000 1.989 184 L HA 0.122 4.453 4.340 -0.014 0.000 0.211 184 L C 1.715 178.588 176.870 0.005 0.000 1.071 184 L CA 2.115 56.948 54.840 -0.012 0.000 0.749 184 L CB -1.263 40.765 42.059 -0.051 0.000 0.890 184 L HN 0.778 nan 8.230 nan 0.000 0.431 185 G N -0.891 107.907 108.800 -0.004 0.000 2.582 185 G HA2 -0.377 3.575 3.960 -0.014 0.000 0.288 185 G HA3 -0.377 3.575 3.960 -0.014 0.000 0.288 185 G C 0.385 175.302 174.900 0.028 0.000 1.247 185 G CA 0.358 45.462 45.100 0.008 0.000 0.972 185 G HN 0.405 nan 8.290 nan 0.000 0.557 186 D N 2.217 122.639 120.400 0.037 0.000 2.352 186 D HA 0.328 4.960 4.640 -0.014 0.000 0.236 186 D C 1.440 177.785 176.300 0.074 0.000 1.148 186 D CA 0.915 54.951 54.000 0.060 0.000 0.844 186 D CB -0.429 40.398 40.800 0.044 0.000 0.933 186 D HN 0.704 nan 8.370 nan 0.000 0.507 187 G N 0.318 109.164 108.800 0.077 0.000 2.651 187 G HA2 0.092 4.044 3.960 -0.014 0.000 0.260 187 G HA3 0.092 4.044 3.960 -0.014 0.000 0.260 187 G C 0.264 175.246 174.900 0.137 0.000 1.216 187 G CA -0.458 44.689 45.100 0.078 0.000 0.913 187 G HN 0.031 nan 8.290 nan 0.000 0.535 188 E N -0.982 119.260 120.200 0.070 0.000 2.374 188 E HA 0.452 4.794 4.350 -0.014 0.000 0.260 188 E C -0.753 175.909 176.600 0.103 0.000 1.101 188 E CA 0.178 56.577 56.400 -0.002 0.000 0.907 188 E CB 0.972 30.622 29.700 -0.084 0.000 1.014 188 E HN 0.391 nan 8.360 nan 0.000 0.427 189 F N -1.063 118.818 119.950 -0.116 0.000 2.654 189 F HA 0.422 4.941 4.527 -0.014 0.000 0.308 189 F C -1.150 174.503 175.800 -0.245 0.000 1.108 189 F CA -1.458 56.450 58.000 -0.153 0.000 0.957 189 F CB 0.547 39.456 39.000 -0.150 0.000 1.309 189 F HN 0.088 nan 8.300 nan 0.000 0.446 190 I N 2.671 123.130 120.570 -0.186 0.000 2.452 190 I HA 0.160 4.322 4.170 -0.014 0.000 0.287 190 I C 0.065 176.061 176.117 -0.203 0.000 1.079 190 I CA -0.418 60.660 61.300 -0.369 0.000 1.387 190 I CB 0.697 38.232 38.000 -0.775 0.000 1.404 190 I HN 0.644 nan 8.210 nan 0.000 0.522 191 K N 5.785 125.955 120.400 -0.383 0.000 2.310 191 K HA 0.302 4.613 4.320 -0.014 0.000 0.290 191 K C -0.838 175.709 176.600 -0.089 0.000 1.077 191 K CA -0.199 55.749 56.287 -0.565 0.000 0.922 191 K CB 0.420 32.363 32.500 -0.929 0.000 1.057 191 K HN 0.561 nan 8.250 nan 0.000 0.479 192 C N 4.379 123.825 119.300 0.244 0.000 2.322 192 C HA 0.492 4.944 4.460 -0.014 0.000 0.324 192 C C -0.583 174.715 174.990 0.514 0.000 1.284 192 C CA -1.117 58.125 59.018 0.373 0.000 1.606 192 C CB -0.155 27.842 27.740 0.428 0.000 2.251 192 C HN 0.683 nan 8.230 nan 0.000 0.502 193 L N 4.456 125.920 121.223 0.402 0.000 2.356 193 L HA 0.619 4.951 4.340 -0.014 0.000 0.277 193 L C -0.603 176.518 176.870 0.418 0.000 0.996 193 L CA 0.150 55.204 54.840 0.358 0.000 0.822 193 L CB 0.828 43.025 42.059 0.230 0.000 1.256 193 L HN 0.851 nan 8.230 nan 0.000 0.413 194 H N 3.302 122.551 119.070 0.299 0.000 2.679 194 H HA 0.671 5.219 4.556 -0.013 0.000 0.360 194 H C -1.885 173.589 175.328 0.244 0.000 1.105 194 H CA -0.374 55.844 56.048 0.284 0.000 1.196 194 H CB 2.099 31.962 29.762 0.169 0.000 1.636 194 H HN 0.687 nan 8.280 nan 0.000 0.531 195 S N 3.372 118.735 115.700 -0.561 0.000 2.540 195 S HA 0.194 4.656 4.470 -0.014 0.000 0.275 195 S C 1.007 175.017 174.600 -0.983 0.000 1.123 195 S CA -0.229 57.578 58.200 -0.656 0.000 0.907 195 S CB 1.174 64.188 63.200 -0.308 0.000 1.081 195 S HN 0.550 nan 8.310 nan 0.000 0.476 196 V N 2.066 121.545 119.914 -0.726 0.000 2.913 196 V HA 0.313 4.425 4.120 -0.014 0.000 0.260 196 V C 1.550 177.213 176.094 -0.718 0.000 1.098 196 V CA 1.165 63.122 62.300 -0.571 0.000 1.121 196 V CB -1.520 30.073 31.823 -0.384 0.000 0.714 196 V HN 1.943 nan 8.190 nan 0.000 0.487 197 G N -0.762 107.500 108.800 -0.897 0.000 2.182 197 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.248 197 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.248 197 G C -0.008 174.684 174.900 -0.347 0.000 1.042 197 G CA -0.008 44.510 45.100 -0.970 0.000 0.775 197 G HN 0.796 nan 8.290 nan 0.000 0.501 198 C N 2.090 121.234 119.300 -0.260 0.000 3.273 198 C HA 0.422 4.874 4.460 -0.014 0.000 0.227 198 C C -1.359 173.569 174.990 -0.103 0.000 1.409 198 C CA -1.519 57.411 59.018 -0.147 0.000 1.516 198 C CB 0.313 27.965 27.740 -0.147 0.000 1.853 198 C HN 0.511 nan 8.230 nan 0.000 0.472 199 P HA 0.137 nan 4.420 nan 0.000 0.267 199 P C -0.641 176.632 177.300 -0.044 0.000 1.200 199 P CA 0.483 63.550 63.100 -0.055 0.000 0.772 199 P CB 0.948 32.626 31.700 -0.037 0.000 0.855 200 L N 3.941 125.141 121.223 -0.039 0.000 2.334 200 L HA 0.395 4.727 4.340 -0.014 0.000 0.277 200 L C -1.881 174.973 176.870 -0.027 0.000 1.075 200 L CA -2.208 52.614 54.840 -0.030 0.000 0.804 200 L CB 0.453 42.497 42.059 -0.026 0.000 1.174 200 L HN 0.231 nan 8.230 nan 0.000 0.438 201 P HA 0.152 nan 4.420 nan 0.000 0.271 201 P C -0.648 176.641 177.300 -0.019 0.000 1.216 201 P CA -0.404 62.685 63.100 -0.017 0.000 0.776 201 P CB 0.468 32.160 31.700 -0.013 0.000 0.881 202 L N 3.477 124.689 121.223 -0.018 0.000 2.534 202 L HA -0.003 4.328 4.340 -0.014 0.000 0.271 202 L C 1.674 178.536 176.870 -0.014 0.000 1.178 202 L CA 0.069 54.898 54.840 -0.020 0.000 0.907 202 L CB 0.198 42.246 42.059 -0.018 0.000 1.164 202 L HN 0.360 nan 8.230 nan 0.000 0.482 203 K N 2.757 123.148 120.400 -0.015 0.000 2.228 203 K HA 0.064 4.375 4.320 -0.014 0.000 0.202 203 K C 0.233 176.829 176.600 -0.006 0.000 1.051 203 K CA 1.048 57.329 56.287 -0.010 0.000 0.960 203 K CB 0.147 32.640 32.500 -0.010 0.000 0.743 203 K HN 0.543 nan 8.250 nan 0.000 0.458 204 K N 0.742 121.138 120.400 -0.007 0.000 2.385 204 K HA 0.362 4.674 4.320 -0.014 0.000 0.248 204 K C -2.702 173.898 176.600 -0.000 0.000 0.955 204 K CA -2.029 54.257 56.287 -0.001 0.000 0.816 204 K CB 1.499 34.000 32.500 0.001 0.000 1.250 204 K HN -0.239 nan 8.250 nan 0.000 0.434 205 P HA 0.021 nan 4.420 nan 0.000 0.268 205 P C -1.030 176.278 177.300 0.014 0.000 1.204 205 P CA -0.492 62.614 63.100 0.009 0.000 0.768 205 P CB 0.356 32.063 31.700 0.012 0.000 0.842 206 L N 4.823 126.055 121.223 0.014 0.000 2.313 206 L HA 0.201 4.532 4.340 -0.014 0.000 0.282 206 L C -0.642 176.253 176.870 0.041 0.000 1.092 206 L CA -0.089 54.765 54.840 0.024 0.000 0.831 206 L CB 0.676 42.744 42.059 0.014 0.000 1.159 206 L HN 0.083 nan 8.230 nan 0.000 0.442 207 V N 5.793 125.747 119.914 0.066 0.000 2.394 207 V HA 0.318 4.430 4.120 -0.014 0.000 0.282 207 V C 0.563 176.719 176.094 0.103 0.000 1.031 207 V CA -0.642 61.697 62.300 0.067 0.000 0.881 207 V CB 0.938 32.797 31.823 0.059 0.000 0.982 207 V HN 0.947 nan 8.190 nan 0.000 0.451 208 N N 3.746 122.487 118.700 0.069 0.000 2.735 208 N HA -0.243 4.489 4.740 -0.014 0.000 0.248 208 N C 0.227 175.823 175.510 0.144 0.000 1.083 208 N CA 0.594 53.693 53.050 0.081 0.000 0.703 208 N CB -1.205 37.311 38.487 0.048 0.000 1.005 208 N HN 0.977 nan 8.380 nan 0.000 0.550 209 N N -2.084 116.686 118.700 0.117 0.000 2.696 209 N HA -0.229 4.503 4.740 -0.014 0.000 0.249 209 N C -1.227 174.384 175.510 0.168 0.000 1.090 209 N CA 1.267 54.381 53.050 0.108 0.000 0.716 209 N CB -0.543 37.996 38.487 0.087 0.000 1.020 209 N HN 0.590 nan 8.380 nan 0.000 0.548 210 W N 1.082 122.367 121.300 -0.025 0.000 2.338 210 W HA 0.664 5.316 4.660 -0.014 0.000 0.315 210 W C -0.419 176.076 176.519 -0.039 0.000 1.005 210 W CA -0.951 56.370 57.345 -0.040 0.000 1.380 210 W CB 0.537 29.975 29.460 -0.038 0.000 1.235 210 W HN 0.076 nan 8.180 nan 0.000 0.409 211 A N 5.400 127.984 122.820 -0.393 0.000 2.454 211 A HA 0.517 4.829 4.320 -0.014 0.000 0.260 211 A C -0.123 177.222 177.584 -0.399 0.000 1.106 211 A CA 0.380 52.225 52.037 -0.320 0.000 0.780 211 A CB -0.323 18.503 19.000 -0.290 0.000 1.044 211 A HN 0.821 nan 8.150 nan 0.000 0.498 212 C N 0.600 119.798 119.300 -0.169 0.000 3.307 212 C HA 0.727 5.179 4.460 -0.014 0.000 0.333 212 C C -0.699 174.247 174.990 -0.073 0.000 1.291 212 C CA -1.031 57.932 59.018 -0.093 0.000 1.273 212 C CB 0.769 28.589 27.740 0.134 0.000 1.580 212 C HN 0.881 nan 8.230 nan 0.000 0.481 213 N N 1.144 119.792 118.700 -0.087 0.000 2.790 213 N HA 0.428 5.160 4.740 -0.014 0.000 0.256 213 N C -2.153 173.377 175.510 0.034 0.000 1.409 213 N CA -1.382 51.645 53.050 -0.039 0.000 0.799 213 N CB 1.341 39.775 38.487 -0.088 0.000 1.170 213 N HN 0.534 nan 8.380 nan 0.000 0.507 214 P HA -0.133 nan 4.420 nan 0.000 0.215 214 P C 0.557 177.904 177.300 0.077 0.000 1.153 214 P CA 1.216 64.361 63.100 0.074 0.000 0.853 214 P CB 0.362 32.104 31.700 0.070 0.000 0.788 215 E N -0.797 119.444 120.200 0.067 0.000 2.153 215 E HA -0.082 4.259 4.350 -0.014 0.000 0.194 215 E C 1.482 178.129 176.600 0.078 0.000 0.988 215 E CA 0.918 57.355 56.400 0.063 0.000 0.811 215 E CB -0.627 29.101 29.700 0.047 0.000 0.746 215 E HN 0.254 nan 8.360 nan 0.000 0.466 216 L N 0.459 121.751 121.223 0.114 0.000 2.769 216 L HA 0.171 4.503 4.340 -0.014 0.000 0.240 216 L C 0.117 177.133 176.870 0.243 0.000 1.163 216 L CA -0.275 54.656 54.840 0.153 0.000 0.962 216 L CB 0.313 42.485 42.059 0.188 0.000 1.258 216 L HN -0.078 nan 8.230 nan 0.000 0.513 217 T N 2.162 116.831 114.554 0.193 0.000 2.908 217 T HA 0.247 4.589 4.350 -0.014 0.000 0.301 217 T C -0.420 174.409 174.700 0.216 0.000 1.019 217 T CA 0.613 62.836 62.100 0.205 0.000 1.152 217 T CB 0.809 69.768 68.868 0.152 0.000 0.966 217 T HN -0.016 nan 8.240 nan 0.000 0.540 218 L N 4.988 126.373 121.223 0.270 0.000 2.676 218 L HA 0.517 4.849 4.340 -0.014 0.000 0.262 218 L C -1.814 175.243 176.870 0.311 0.000 0.932 218 L CA -0.389 54.615 54.840 0.273 0.000 0.932 218 L CB 1.493 43.722 42.059 0.283 0.000 1.355 218 L HN 0.502 nan 8.230 nan 0.000 0.421 219 I N 5.148 125.870 120.570 0.254 0.000 2.405 219 I HA 0.753 4.915 4.170 -0.014 0.000 0.280 219 I C 0.235 176.404 176.117 0.086 0.000 1.027 219 I CA -0.081 61.338 61.300 0.199 0.000 1.161 219 I CB 1.506 39.634 38.000 0.213 0.000 1.300 219 I HN 0.679 nan 8.210 nan 0.000 0.463 220 A N 5.025 127.845 122.820 0.000 0.000 2.325 220 A HA 0.856 5.168 4.320 -0.014 0.000 0.333 220 A C -1.001 176.332 177.584 -0.419 0.000 1.155 220 A CA -0.478 51.478 52.037 -0.134 0.000 0.814 220 A CB 0.403 19.298 19.000 -0.175 0.000 1.206 220 A HN 0.684 nan 8.150 nan 0.000 0.482 221 H N 0.561 119.566 119.070 -0.108 0.000 2.609 221 H HA 0.576 5.124 4.556 -0.014 0.000 0.344 221 H C -1.365 173.867 175.328 -0.160 0.000 1.040 221 H CA -0.452 55.551 56.048 -0.075 0.000 1.216 221 H CB 1.380 31.153 29.762 0.019 0.000 1.529 221 H HN 0.385 nan 8.280 nan 0.000 0.519 222 L N 5.285 126.466 121.223 -0.072 0.000 2.457 222 L HA 0.289 4.621 4.340 -0.014 0.000 0.252 222 L C -1.760 175.068 176.870 -0.070 0.000 1.132 222 L CA -1.241 53.527 54.840 -0.120 0.000 0.938 222 L CB 1.383 43.311 42.059 -0.218 0.000 1.246 222 L HN 0.522 nan 8.230 nan 0.000 0.476 223 P HA -0.168 nan 4.420 nan 0.000 0.216 223 P C 0.512 177.772 177.300 -0.066 0.000 1.150 223 P CA 1.370 64.450 63.100 -0.035 0.000 0.837 223 P CB 0.402 32.100 31.700 -0.003 0.000 0.786 224 D N -0.488 119.878 120.400 -0.057 0.000 2.312 224 D HA -0.051 4.580 4.640 -0.014 0.000 0.211 224 D C 1.731 177.980 176.300 -0.085 0.000 0.964 224 D CA 0.682 54.643 54.000 -0.064 0.000 0.877 224 D CB -0.041 40.735 40.800 -0.040 0.000 0.924 224 D HN 0.322 nan 8.370 nan 0.000 0.515 225 R N 0.228 120.667 120.500 -0.101 0.000 2.362 225 R HA 0.151 4.482 4.340 -0.014 0.000 0.227 225 R C 0.056 176.255 176.300 -0.168 0.000 0.905 225 R CA -0.341 55.684 56.100 -0.125 0.000 1.067 225 R CB 0.673 30.901 30.300 -0.119 0.000 1.078 225 R HN -0.133 nan 8.270 nan 0.000 0.516 226 R N 1.459 121.860 120.500 -0.165 0.000 3.333 226 R HA -0.182 4.150 4.340 -0.014 0.000 0.256 226 R C -1.085 175.077 176.300 -0.231 0.000 1.010 226 R CA 0.972 56.946 56.100 -0.210 0.000 0.680 226 R CB -2.250 27.891 30.300 -0.264 0.000 1.102 226 R HN 0.496 nan 8.270 nan 0.000 0.440 227 E N -0.009 120.092 120.200 -0.165 0.000 2.266 227 E HA 0.602 4.943 4.350 -0.014 0.000 0.268 227 E C -0.121 176.431 176.600 -0.080 0.000 0.879 227 E CA -0.870 55.450 56.400 -0.133 0.000 0.762 227 E CB 1.851 31.480 29.700 -0.118 0.000 1.199 227 E HN 0.096 nan 8.360 nan 0.000 0.422 228 I N 3.484 124.040 120.570 -0.024 0.000 2.465 228 I HA 0.426 4.588 4.170 -0.014 0.000 0.291 228 I C -0.675 175.481 176.117 0.066 0.000 1.014 228 I CA -0.558 60.733 61.300 -0.014 0.000 1.093 228 I CB 1.334 39.367 38.000 0.055 0.000 1.267 228 I HN 0.335 nan 8.210 nan 0.000 0.431 229 I N 4.881 125.484 120.570 0.056 0.000 2.468 229 I HA 0.303 4.465 4.170 -0.014 0.000 0.284 229 I C -0.494 175.848 176.117 0.374 0.000 1.038 229 I CA -0.267 61.176 61.300 0.239 0.000 1.083 229 I CB 1.901 40.089 38.000 0.313 0.000 1.223 229 I HN 0.433 nan 8.210 nan 0.000 0.443 230 S N 6.645 122.644 115.700 0.499 0.000 2.561 230 S HA 0.684 5.146 4.470 -0.014 0.000 0.303 230 S C -1.312 173.646 174.600 0.596 0.000 1.110 230 S CA -0.362 58.138 58.200 0.501 0.000 1.034 230 S CB 0.988 64.429 63.200 0.402 0.000 1.010 230 S HN 0.413 nan 8.310 nan 0.000 0.482 231 F N 3.480 123.589 119.950 0.266 0.000 2.556 231 F HA 0.651 5.170 4.527 -0.014 0.000 0.314 231 F C 0.897 176.690 175.800 -0.012 0.000 1.106 231 F CA 0.584 58.564 58.000 -0.033 0.000 0.911 231 F CB 1.734 40.570 39.000 -0.273 0.000 1.190 231 F HN 0.810 nan 8.300 nan 0.000 0.448 232 G N 2.563 110.999 108.800 -0.606 0.000 2.258 232 G HA2 -0.217 3.735 3.960 -0.014 0.000 0.233 232 G HA3 -0.217 3.735 3.960 -0.014 0.000 0.233 232 G C -0.020 174.828 174.900 -0.086 0.000 1.006 232 G CA 0.156 45.044 45.100 -0.353 0.000 0.620 232 G HN 0.970 nan 8.290 nan 0.000 0.511 233 S N 0.013 115.753 115.700 0.067 0.000 2.482 233 S HA 0.634 5.095 4.470 -0.014 0.000 0.303 233 S C 1.140 175.924 174.600 0.307 0.000 1.091 233 S CA 0.748 59.075 58.200 0.211 0.000 1.057 233 S CB 1.528 64.889 63.200 0.268 0.000 1.031 233 S HN 1.311 nan 8.310 nan 0.000 0.485 234 G N 2.448 111.427 108.800 0.297 0.000 3.126 234 G HA2 0.131 4.083 3.960 -0.014 0.000 0.224 234 G HA3 0.131 4.083 3.960 -0.014 0.000 0.224 234 G C -0.009 175.136 174.900 0.409 0.000 1.142 234 G CA -0.137 45.095 45.100 0.219 0.000 0.759 234 G HN 0.733 nan 8.290 nan 0.000 0.550 235 Y N 1.692 122.213 120.300 0.369 0.000 2.346 235 Y HA 0.431 4.972 4.550 -0.014 0.000 0.330 235 Y C 1.544 177.579 175.900 0.225 0.000 1.178 235 Y CA -0.237 58.054 58.100 0.319 0.000 1.331 235 Y CB 1.040 39.624 38.460 0.207 0.000 1.253 235 Y HN 0.122 nan 8.280 nan 0.000 0.529 236 G N 4.008 112.265 108.800 -0.906 0.000 3.676 236 G HA2 -0.480 3.472 3.960 -0.014 0.000 0.271 236 G HA3 -0.480 3.472 3.960 -0.014 0.000 0.271 236 G C 1.483 175.970 174.900 -0.687 0.000 0.946 236 G CA 1.459 45.934 45.100 -1.042 0.000 0.788 236 G HN 1.266 nan 8.290 nan 0.000 1.315 237 G N 0.038 108.571 108.800 -0.444 0.000 2.470 237 G HA2 -0.171 3.781 3.960 -0.014 0.000 0.220 237 G HA3 -0.171 3.781 3.960 -0.014 0.000 0.220 237 G C 1.636 176.613 174.900 0.129 0.000 1.121 237 G CA 1.360 46.483 45.100 0.038 0.000 0.766 237 G HN 0.522 nan 8.290 nan 0.000 0.553 238 N N 0.294 119.108 118.700 0.190 0.000 2.395 238 N HA -0.034 4.698 4.740 -0.014 0.000 0.175 238 N C 2.318 177.878 175.510 0.084 0.000 1.029 238 N CA 1.369 54.547 53.050 0.214 0.000 0.897 238 N CB 0.237 38.914 38.487 0.316 0.000 0.991 238 N HN 0.492 nan 8.380 nan 0.000 0.441 239 S N -0.548 115.098 115.700 -0.090 0.000 2.575 239 S HA 0.236 4.698 4.470 -0.014 0.000 0.230 239 S C 0.651 175.013 174.600 -0.397 0.000 1.062 239 S CA -0.383 57.564 58.200 -0.422 0.000 0.913 239 S CB 0.000 62.915 63.200 -0.475 0.000 0.837 239 S HN 0.016 nan 8.310 nan 0.000 0.487 240 L N 3.234 124.272 121.223 -0.309 0.000 2.375 240 L HA 0.397 4.729 4.340 -0.014 0.000 0.276 240 L C 0.698 177.431 176.870 -0.228 0.000 1.162 240 L CA -0.273 54.365 54.840 -0.337 0.000 0.991 240 L CB 0.284 42.059 42.059 -0.474 0.000 1.315 240 L HN 0.254 nan 8.230 nan 0.000 0.431 241 L N 1.563 122.691 121.223 -0.159 0.000 2.376 241 L HA -0.011 4.321 4.340 -0.014 0.000 0.219 241 L C 2.410 179.381 176.870 0.168 0.000 1.133 241 L CA 0.730 55.594 54.840 0.039 0.000 0.816 241 L CB -0.365 41.777 42.059 0.139 0.000 0.933 241 L HN 0.744 nan 8.230 nan 0.000 0.449 242 G N 0.260 109.027 108.800 -0.054 0.000 2.448 242 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.219 242 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.219 242 G C 1.624 176.566 174.900 0.070 0.000 1.127 242 G CA 0.558 45.721 45.100 0.106 0.000 0.766 242 G HN 0.297 nan 8.290 nan 0.000 0.552 243 K N -0.104 120.287 120.400 -0.014 0.000 2.103 243 K HA 0.102 4.414 4.320 -0.014 0.000 0.215 243 K C 2.389 179.007 176.600 0.030 0.000 1.027 243 K CA 0.363 56.619 56.287 -0.052 0.000 0.953 243 K CB -0.016 32.392 32.500 -0.153 0.000 0.904 243 K HN -0.117 nan 8.250 nan 0.000 0.454 244 K N 0.543 120.959 120.400 0.027 0.000 2.076 244 K HA -0.017 4.294 4.320 -0.014 0.000 0.204 244 K C 2.358 179.087 176.600 0.216 0.000 1.051 244 K CA 0.985 57.290 56.287 0.029 0.000 0.949 244 K CB -0.572 31.966 32.500 0.063 0.000 0.726 244 K HN 0.337 nan 8.250 nan 0.000 0.443 245 C N 0.855 120.348 119.300 0.323 0.000 2.462 245 C HA -0.076 4.376 4.460 -0.014 0.000 0.278 245 C C 2.567 177.851 174.990 0.491 0.000 1.253 245 C CA 0.281 59.597 59.018 0.496 0.000 1.713 245 C CB -0.876 27.112 27.740 0.414 0.000 2.049 245 C HN 0.353 nan 8.230 nan 0.000 0.477 246 F N 2.167 122.292 119.950 0.292 0.000 2.059 246 F HA 0.172 4.691 4.527 -0.013 0.000 0.289 246 F C 2.382 178.412 175.800 0.384 0.000 1.128 246 F CA 1.502 59.700 58.000 0.331 0.000 1.181 246 F CB -1.229 38.004 39.000 0.387 0.000 1.012 246 F HN 0.129 nan 8.300 nan 0.000 0.473 247 A N -0.042 123.148 122.820 0.617 0.000 2.119 247 A HA 0.034 4.346 4.320 -0.014 0.000 0.217 247 A C 2.189 180.146 177.584 0.622 0.000 1.153 247 A CA 1.419 53.856 52.037 0.667 0.000 0.692 247 A CB -0.642 18.490 19.000 0.219 0.000 0.799 247 A HN 0.503 nan 8.150 nan 0.000 0.458 248 L N -2.354 119.086 121.223 0.362 0.000 2.453 248 L HA 0.120 4.452 4.340 -0.014 0.000 0.190 248 L C 2.702 179.716 176.870 0.240 0.000 1.093 248 L CA 0.166 55.158 54.840 0.253 0.000 0.834 248 L CB -0.425 41.650 42.059 0.028 0.000 1.090 248 L HN 0.206 nan 8.230 nan 0.000 0.489 249 R N 0.357 120.981 120.500 0.206 0.000 2.056 249 R HA -0.046 4.286 4.340 -0.014 0.000 0.227 249 R C 2.174 178.567 176.300 0.155 0.000 1.149 249 R CA 1.094 57.265 56.100 0.118 0.000 0.937 249 R CB -0.309 29.905 30.300 -0.145 0.000 0.835 249 R HN 0.153 nan 8.270 nan 0.000 0.430 250 I N 1.287 121.978 120.570 0.201 0.000 2.163 250 I HA -0.218 3.943 4.170 -0.014 0.000 0.243 250 I C 2.573 178.756 176.117 0.110 0.000 1.085 250 I CA 1.476 62.859 61.300 0.139 0.000 1.347 250 I CB -1.404 36.649 38.000 0.088 0.000 1.044 250 I HN 0.204 nan 8.210 nan 0.000 0.408 251 A N 0.901 123.853 122.820 0.219 0.000 1.930 251 A HA -0.176 4.136 4.320 -0.014 0.000 0.217 251 A C 2.513 179.958 177.584 -0.232 0.000 1.175 251 A CA 2.032 54.104 52.037 0.058 0.000 0.627 251 A CB -0.750 18.375 19.000 0.208 0.000 0.815 251 A HN 0.569 nan 8.150 nan 0.000 0.443 252 S N -0.690 115.008 115.700 -0.003 0.000 2.399 252 S HA -0.148 4.314 4.470 -0.014 0.000 0.231 252 S C 2.076 176.664 174.600 -0.020 0.000 1.022 252 S CA 1.048 59.291 58.200 0.072 0.000 0.983 252 S CB -0.387 63.050 63.200 0.396 0.000 0.803 252 S HN 0.464 nan 8.310 nan 0.000 0.480 253 R N 1.233 121.705 120.500 -0.046 0.000 2.075 253 R HA 0.189 4.521 4.340 -0.014 0.000 0.232 253 R C 2.340 178.389 176.300 -0.420 0.000 1.126 253 R CA 1.206 57.122 56.100 -0.306 0.000 0.963 253 R CB -1.058 29.175 30.300 -0.111 0.000 0.858 253 R HN 0.511 nan 8.270 nan 0.000 0.435 254 L N 0.039 121.064 121.223 -0.330 0.000 2.046 254 L HA -0.163 4.169 4.340 -0.014 0.000 0.208 254 L C 2.671 179.173 176.870 -0.613 0.000 1.077 254 L CA 1.457 56.106 54.840 -0.319 0.000 0.747 254 L CB -0.695 41.290 42.059 -0.124 0.000 0.896 254 L HN 0.156 nan 8.230 nan 0.000 0.432 255 A N 0.026 122.147 122.820 -1.164 0.000 1.883 255 A HA -0.269 4.043 4.320 -0.014 0.000 0.217 255 A C 2.444 179.493 177.584 -0.892 0.000 1.186 255 A CA 2.024 52.999 52.037 -1.769 0.000 0.624 255 A CB -0.538 17.525 19.000 -1.562 0.000 0.822 255 A HN 0.299 nan 8.150 nan 0.000 0.444 256 K N -0.141 119.753 120.400 -0.842 0.000 2.063 256 K HA -0.207 4.105 4.320 -0.014 0.000 0.208 256 K C 1.871 178.099 176.600 -0.619 0.000 1.048 256 K CA 1.880 57.519 56.287 -1.080 0.000 0.928 256 K CB -0.205 31.607 32.500 -1.148 0.000 0.713 256 K HN 0.677 nan 8.250 nan 0.000 0.442 257 E N 0.062 119.989 120.200 -0.455 0.000 2.072 257 E HA -0.164 4.177 4.350 -0.014 0.000 0.191 257 E C 1.518 178.041 176.600 -0.128 0.000 0.985 257 E CA 1.332 57.581 56.400 -0.251 0.000 0.801 257 E CB 0.116 29.696 29.700 -0.200 0.000 0.750 257 E HN 0.421 nan 8.360 nan 0.000 0.452 258 E N -1.266 118.873 120.200 -0.101 0.000 2.476 258 E HA 0.138 4.480 4.350 -0.014 0.000 0.199 258 E C 0.680 177.402 176.600 0.204 0.000 1.021 258 E CA 0.317 56.778 56.400 0.101 0.000 0.907 258 E CB 1.245 31.122 29.700 0.295 0.000 0.974 258 E HN 0.299 nan 8.360 nan 0.000 0.489 259 G N 1.202 110.089 108.800 0.145 0.000 2.138 259 G HA2 -0.155 3.797 3.960 -0.014 0.000 0.193 259 G HA3 -0.155 3.797 3.960 -0.014 0.000 0.193 259 G C -0.190 174.898 174.900 0.314 0.000 0.998 259 G CA 0.038 45.285 45.100 0.244 0.000 0.668 259 G HN 0.214 nan 8.290 nan 0.000 0.516 260 W N -0.832 120.538 121.300 0.115 0.000 3.307 260 W HA 0.861 5.512 4.660 -0.014 0.000 0.325 260 W C -0.867 175.707 176.519 0.092 0.000 1.255 260 W CA -1.670 55.704 57.345 0.048 0.000 1.006 260 W CB 0.685 30.132 29.460 -0.022 0.000 1.608 260 W HN 0.094 nan 8.180 nan 0.000 0.620 261 L N 1.446 122.817 121.223 0.247 0.000 2.410 261 L HA 0.673 5.005 4.340 -0.014 0.000 0.270 261 L C -0.452 176.567 176.870 0.248 0.000 0.983 261 L CA -0.959 53.936 54.840 0.093 0.000 0.822 261 L CB 1.833 43.871 42.059 -0.034 0.000 1.285 261 L HN 0.577 nan 8.230 nan 0.000 0.409 262 A N 2.916 125.836 122.820 0.167 0.000 2.285 262 A HA 0.798 5.109 4.320 -0.014 0.000 0.310 262 A C -0.810 177.054 177.584 0.466 0.000 1.266 262 A CA -0.502 51.744 52.037 0.348 0.000 0.832 262 A CB 0.806 19.868 19.000 0.102 0.000 1.163 262 A HN 0.596 nan 8.150 nan 0.000 0.499 263 E N 0.715 121.224 120.200 0.516 0.000 2.343 263 E HA 0.183 4.525 4.350 -0.014 0.000 0.270 263 E C -0.935 175.916 176.600 0.419 0.000 0.895 263 E CA -0.603 56.104 56.400 0.511 0.000 0.767 263 E CB 1.470 31.523 29.700 0.590 0.000 1.248 263 E HN 0.786 nan 8.360 nan 0.000 0.440 264 H N 2.463 121.685 119.070 0.254 0.000 3.268 264 H HA 0.241 4.789 4.556 -0.013 0.000 0.213 264 H C -0.631 174.781 175.328 0.138 0.000 1.858 264 H CA 0.069 56.198 56.048 0.135 0.000 1.386 264 H CB -0.156 29.686 29.762 0.133 0.000 1.734 264 H HN 0.185 nan 8.280 nan 0.000 0.612 265 M N 3.490 123.171 119.600 0.135 0.000 2.326 265 M HA 0.162 4.634 4.480 -0.014 0.000 0.306 265 M C -0.729 175.578 176.300 0.010 0.000 1.054 265 M CA -1.381 53.937 55.300 0.030 0.000 0.922 265 M CB 2.444 35.114 32.600 0.117 0.000 1.632 265 M HN 0.252 nan 8.290 nan 0.000 0.436 266 L N 1.950 123.134 121.223 -0.064 0.000 2.467 266 L HA 0.596 4.928 4.340 -0.014 0.000 0.270 266 L C -0.974 175.917 176.870 0.034 0.000 1.205 266 L CA 0.329 55.164 54.840 -0.008 0.000 0.828 266 L CB 0.023 42.060 42.059 -0.036 0.000 1.101 266 L HN 0.552 nan 8.230 nan 0.000 0.479 267 I N 3.657 124.280 120.570 0.089 0.000 2.436 267 I HA 0.532 4.694 4.170 -0.014 0.000 0.289 267 I C -0.665 175.554 176.117 0.170 0.000 1.010 267 I CA -0.688 60.693 61.300 0.135 0.000 1.098 267 I CB 1.724 39.812 38.000 0.146 0.000 1.266 267 I HN 0.715 nan 8.210 nan 0.000 0.434 268 L N 3.579 124.917 121.223 0.192 0.000 2.371 268 L HA 1.033 5.365 4.340 -0.014 0.000 0.262 268 L C -0.242 176.743 176.870 0.190 0.000 1.006 268 L CA -0.449 54.499 54.840 0.179 0.000 0.818 268 L CB 1.760 43.885 42.059 0.111 0.000 1.354 268 L HN 0.510 nan 8.230 nan 0.000 0.415 269 G N 1.810 110.641 108.800 0.051 0.000 2.368 269 G HA2 0.651 4.603 3.960 -0.014 0.000 0.320 269 G HA3 0.651 4.603 3.960 -0.014 0.000 0.320 269 G C -1.268 173.559 174.900 -0.122 0.000 1.158 269 G CA -0.485 44.411 45.100 -0.339 0.000 0.912 269 G HN 0.879 nan 8.290 nan 0.000 0.456 270 I N 1.829 122.365 120.570 -0.055 0.000 2.433 270 I HA 0.602 4.764 4.170 -0.014 0.000 0.292 270 I C -0.546 175.671 176.117 0.168 0.000 1.001 270 I CA -0.446 60.938 61.300 0.140 0.000 1.119 270 I CB 2.033 40.213 38.000 0.301 0.000 1.289 270 I HN 0.374 nan 8.210 nan 0.000 0.438 271 T N 6.612 121.215 114.554 0.081 0.000 2.841 271 T HA 0.318 4.660 4.350 -0.014 0.000 0.285 271 T C -0.449 173.976 174.700 -0.458 0.000 0.991 271 T CA -0.704 61.340 62.100 -0.095 0.000 0.966 271 T CB 0.996 69.809 68.868 -0.091 0.000 0.962 271 T HN 0.768 nan 8.240 nan 0.000 0.438 272 N N 2.630 120.780 118.700 -0.918 0.000 2.413 272 N HA 0.288 5.020 4.740 -0.014 0.000 0.266 272 N C -2.019 172.878 175.510 -1.022 0.000 1.238 272 N CA -1.867 50.132 53.050 -1.752 0.000 0.972 272 N CB 0.871 38.205 38.487 -1.922 0.000 1.210 272 N HN 0.091 nan 8.380 nan 0.000 0.547 273 P HA -0.106 nan 4.420 nan 0.000 0.221 273 P C 0.135 177.245 177.300 -0.317 0.000 1.145 273 P CA 1.321 64.123 63.100 -0.497 0.000 0.795 273 P CB 0.086 31.570 31.700 -0.360 0.000 0.775 274 E N -1.710 118.295 120.200 -0.324 0.000 2.502 274 E HA 0.206 4.548 4.350 -0.014 0.000 0.194 274 E C 1.474 177.982 176.600 -0.154 0.000 1.062 274 E CA 0.632 56.918 56.400 -0.190 0.000 0.867 274 E CB -0.633 28.979 29.700 -0.148 0.000 0.888 274 E HN 0.151 nan 8.360 nan 0.000 0.510 275 G N 1.319 109.999 108.800 -0.199 0.000 2.176 275 G HA2 -0.363 3.589 3.960 -0.014 0.000 0.253 275 G HA3 -0.363 3.589 3.960 -0.014 0.000 0.253 275 G C 0.293 175.146 174.900 -0.078 0.000 0.979 275 G CA 0.210 45.233 45.100 -0.129 0.000 0.641 275 G HN 0.243 nan 8.290 nan 0.000 0.530 276 K N 0.806 121.164 120.400 -0.071 0.000 2.322 276 K HA 0.486 4.798 4.320 -0.014 0.000 0.283 276 K C 0.229 176.937 176.600 0.180 0.000 1.042 276 K CA -0.197 56.136 56.287 0.076 0.000 0.958 276 K CB 0.389 32.994 32.500 0.174 0.000 0.984 276 K HN 0.226 nan 8.250 nan 0.000 0.473 277 K N 3.698 124.195 120.400 0.161 0.000 2.324 277 K HA 0.331 4.643 4.320 -0.014 0.000 0.253 277 K C -1.283 175.354 176.600 0.062 0.000 0.932 277 K CA -0.730 55.627 56.287 0.117 0.000 0.799 277 K CB 1.196 33.685 32.500 -0.018 0.000 1.154 277 K HN 0.446 nan 8.250 nan 0.000 0.425 278 K N 2.349 122.769 120.400 0.033 0.000 2.435 278 K HA 0.321 4.633 4.320 -0.014 0.000 0.251 278 K C -1.557 174.964 176.600 -0.131 0.000 0.954 278 K CA -0.823 55.423 56.287 -0.069 0.000 0.820 278 K CB 1.666 34.031 32.500 -0.225 0.000 1.292 278 K HN 0.382 nan 8.250 nan 0.000 0.436 279 Y N 1.649 121.985 120.300 0.061 0.000 2.341 279 Y HA 0.439 4.983 4.550 -0.010 0.000 0.337 279 Y C -0.211 175.733 175.900 0.073 0.000 1.014 279 Y CA -0.737 57.409 58.100 0.076 0.000 1.111 279 Y CB 1.068 39.567 38.460 0.064 0.000 1.194 279 Y HN 0.164 nan 8.280 nan 0.000 0.462 280 L N 3.106 124.466 121.223 0.228 0.000 2.362 280 L HA 0.889 5.221 4.340 -0.014 0.000 0.271 280 L C -0.425 176.526 176.870 0.134 0.000 1.002 280 L CA -1.153 53.784 54.840 0.163 0.000 0.818 280 L CB 1.967 44.104 42.059 0.131 0.000 1.298 280 L HN 0.664 nan 8.230 nan 0.000 0.420 281 A N 1.971 124.846 122.820 0.092 0.000 2.325 281 A HA 0.947 5.259 4.320 -0.014 0.000 0.333 281 A C -0.677 176.862 177.584 -0.075 0.000 1.155 281 A CA -0.447 51.614 52.037 0.040 0.000 0.814 281 A CB 1.606 20.655 19.000 0.082 0.000 1.206 281 A HN 0.792 nan 8.150 nan 0.000 0.482 282 A N 0.774 123.486 122.820 -0.179 0.000 2.402 282 A HA 0.712 5.024 4.320 -0.014 0.000 0.291 282 A C -0.293 176.954 177.584 -0.562 0.000 1.051 282 A CA 0.185 51.949 52.037 -0.454 0.000 0.716 282 A CB 0.968 19.600 19.000 -0.613 0.000 1.223 282 A HN 2.202 nan 8.150 nan 0.000 0.425 283 A N 2.627 125.175 122.820 -0.452 0.000 2.280 283 A HA 0.746 5.058 4.320 -0.014 0.000 0.320 283 A C -1.008 176.489 177.584 -0.145 0.000 1.366 283 A CA -0.133 51.791 52.037 -0.188 0.000 0.938 283 A CB -0.419 18.717 19.000 0.228 0.000 1.157 283 A HN 0.629 nan 8.150 nan 0.000 0.536 284 F N 2.127 122.064 119.950 -0.022 0.000 2.538 284 F HA 0.585 5.103 4.527 -0.015 0.000 0.325 284 F C -2.253 173.540 175.800 -0.011 0.000 1.066 284 F CA -2.941 55.047 58.000 -0.019 0.000 0.946 284 F CB 1.121 40.117 39.000 -0.008 0.000 1.199 284 F HN 0.280 nan 8.300 nan 0.000 0.473 285 P HA 0.028 nan 4.420 nan 0.000 0.270 285 P C -0.473 176.969 177.300 0.237 0.000 1.221 285 P CA -0.058 63.172 63.100 0.217 0.000 0.788 285 P CB 0.339 32.096 31.700 0.095 0.000 0.904 286 S N 1.234 117.141 115.700 0.344 0.000 2.573 286 S HA 0.196 4.658 4.470 -0.014 0.000 0.297 286 S C 0.792 175.477 174.600 0.142 0.000 1.280 286 S CA 0.810 59.186 58.200 0.294 0.000 1.061 286 S CB -0.786 62.590 63.200 0.293 0.000 0.812 286 S HN 0.722 nan 8.310 nan 0.000 0.500 287 A N 1.700 124.586 122.820 0.111 0.000 2.687 287 A HA -0.198 4.114 4.320 -0.014 0.000 0.299 287 A C 0.750 178.358 177.584 0.041 0.000 1.497 287 A CA 0.605 52.674 52.037 0.054 0.000 0.751 287 A CB -2.216 16.793 19.000 0.014 0.000 1.048 287 A HN 0.892 nan 8.150 nan 0.000 0.464 288 C N -0.678 118.672 119.300 0.083 0.000 2.969 288 C HA 0.569 5.021 4.460 -0.014 0.000 0.260 288 C C 1.767 176.857 174.990 0.168 0.000 1.618 288 C CA 0.284 59.325 59.018 0.039 0.000 1.774 288 C CB -0.813 26.916 27.740 -0.018 0.000 3.063 288 C HN 2.395 nan 8.230 nan 0.000 0.506 289 G N 1.544 110.480 108.800 0.227 0.000 2.131 289 G HA2 -0.222 3.730 3.960 -0.014 0.000 0.223 289 G HA3 -0.222 3.730 3.960 -0.014 0.000 0.223 289 G C 1.013 176.141 174.900 0.380 0.000 0.990 289 G CA 0.458 45.730 45.100 0.286 0.000 0.671 289 G HN 0.514 nan 8.290 nan 0.000 0.521 290 K N -0.309 120.320 120.400 0.381 0.000 2.002 290 K HA -0.087 4.225 4.320 -0.014 0.000 0.209 290 K C 2.661 179.354 176.600 0.155 0.000 1.048 290 K CA 1.968 58.436 56.287 0.301 0.000 0.930 290 K CB -0.394 32.178 32.500 0.119 0.000 0.714 290 K HN 0.398 nan 8.250 nan 0.000 0.438 291 T N 1.669 116.276 114.554 0.088 0.000 2.720 291 T HA -0.125 4.217 4.350 -0.014 0.000 0.268 291 T C 1.582 176.291 174.700 0.016 0.000 1.037 291 T CA 1.456 63.559 62.100 0.005 0.000 1.144 291 T CB -0.335 68.533 68.868 -0.001 0.000 0.864 291 T HN 0.191 nan 8.240 nan 0.000 0.444 292 N N 1.120 119.871 118.700 0.085 0.000 2.104 292 N HA -0.042 4.689 4.740 -0.014 0.000 0.190 292 N C 1.696 177.256 175.510 0.084 0.000 1.024 292 N CA 0.736 53.842 53.050 0.094 0.000 0.853 292 N CB -0.620 37.967 38.487 0.167 0.000 1.008 292 N HN 0.244 nan 8.380 nan 0.000 0.424 293 L N 0.640 121.952 121.223 0.148 0.000 2.109 293 L HA 0.118 4.450 4.340 -0.014 0.000 0.207 293 L C 1.969 178.896 176.870 0.095 0.000 1.086 293 L CA 1.307 56.244 54.840 0.161 0.000 0.760 293 L CB -0.753 41.526 42.059 0.366 0.000 0.910 293 L HN 0.112 nan 8.230 nan 0.000 0.437 294 A N 0.103 122.959 122.820 0.060 0.000 2.015 294 A HA -0.099 4.213 4.320 -0.014 0.000 0.219 294 A C 1.784 179.347 177.584 -0.034 0.000 1.163 294 A CA 1.700 53.744 52.037 0.012 0.000 0.646 294 A CB -0.615 18.370 19.000 -0.025 0.000 0.806 294 A HN 0.612 nan 8.150 nan 0.000 0.448 295 M N -1.851 117.708 119.600 -0.068 0.000 2.876 295 M HA 0.470 4.942 4.480 -0.014 0.000 0.367 295 M C 0.057 176.327 176.300 -0.050 0.000 1.242 295 M CA -0.305 54.944 55.300 -0.086 0.000 0.889 295 M CB 0.030 32.523 32.600 -0.178 0.000 1.353 295 M HN 0.236 nan 8.290 nan 0.000 0.511 296 M N 2.564 122.155 119.600 -0.016 0.000 2.250 296 M HA 0.074 4.546 4.480 -0.014 0.000 0.337 296 M C -0.576 175.713 176.300 -0.019 0.000 1.161 296 M CA 1.136 56.427 55.300 -0.014 0.000 1.088 296 M CB 0.448 33.045 32.600 -0.004 0.000 1.639 296 M HN 0.627 nan 8.290 nan 0.000 0.447 297 N N 6.942 125.622 118.700 -0.033 0.000 2.500 297 N HA 0.381 5.113 4.740 -0.014 0.000 0.236 297 N C -2.459 173.034 175.510 -0.029 0.000 1.022 297 N CA -1.624 51.408 53.050 -0.030 0.000 0.935 297 N CB 0.849 39.306 38.487 -0.049 0.000 1.147 297 N HN 0.429 nan 8.380 nan 0.000 0.512 298 P HA 0.054 nan 4.420 nan 0.000 0.271 298 P C 0.712 178.000 177.300 -0.019 0.000 1.216 298 P CA -0.149 62.943 63.100 -0.014 0.000 0.771 298 P CB 1.147 32.874 31.700 0.045 0.000 0.864 299 T N 0.212 114.732 114.554 -0.057 0.000 3.023 299 T HA 0.060 4.402 4.350 -0.014 0.000 0.266 299 T C 0.986 175.669 174.700 -0.029 0.000 1.093 299 T CA 0.244 62.312 62.100 -0.055 0.000 1.129 299 T CB -0.343 68.470 68.868 -0.091 0.000 0.899 299 T HN 0.214 nan 8.240 nan 0.000 0.491 300 L N 2.881 124.083 121.223 -0.034 0.000 2.361 300 L HA 0.333 4.665 4.340 -0.014 0.000 0.278 300 L C -2.291 174.683 176.870 0.173 0.000 1.113 300 L CA -2.296 52.557 54.840 0.023 0.000 0.849 300 L CB 0.439 42.411 42.059 -0.146 0.000 1.155 300 L HN 0.009 nan 8.230 nan 0.000 0.452 301 P HA 0.075 nan 4.420 nan 0.000 0.266 301 P C 0.797 178.194 177.300 0.160 0.000 1.195 301 P CA 0.494 63.667 63.100 0.121 0.000 0.768 301 P CB 0.909 32.651 31.700 0.070 0.000 0.838 302 G N 0.368 109.206 108.800 0.064 0.000 2.284 302 G HA2 -0.226 3.726 3.960 -0.014 0.000 0.247 302 G HA3 -0.226 3.726 3.960 -0.014 0.000 0.247 302 G C -0.411 174.404 174.900 -0.142 0.000 1.012 302 G CA -0.523 44.541 45.100 -0.060 0.000 0.618 302 G HN 0.397 nan 8.290 nan 0.000 0.521 303 W N 1.668 122.928 121.300 -0.066 0.000 2.272 303 W HA 0.702 5.355 4.660 -0.011 0.000 0.318 303 W C 0.692 177.177 176.519 -0.056 0.000 1.255 303 W CA -0.342 56.957 57.345 -0.077 0.000 1.200 303 W CB 0.844 30.258 29.460 -0.075 0.000 1.170 303 W HN -0.097 nan 8.180 nan 0.000 0.549 304 K N 2.149 122.633 120.400 0.139 0.000 2.292 304 K HA 0.598 4.909 4.320 -0.014 0.000 0.257 304 K C -1.396 175.271 176.600 0.112 0.000 0.940 304 K CA -0.851 55.485 56.287 0.082 0.000 0.811 304 K CB 2.173 34.681 32.500 0.013 0.000 1.120 304 K HN 0.218 nan 8.250 nan 0.000 0.428 305 V N 3.344 123.306 119.914 0.081 0.000 2.495 305 V HA 0.344 4.456 4.120 -0.014 0.000 0.298 305 V C -0.639 175.479 176.094 0.040 0.000 1.031 305 V CA -0.711 61.629 62.300 0.067 0.000 0.871 305 V CB 1.794 33.655 31.823 0.062 0.000 0.988 305 V HN 0.757 nan 8.190 nan 0.000 0.432 306 E N 2.186 122.410 120.200 0.040 0.000 2.266 306 E HA 0.417 4.759 4.350 -0.014 0.000 0.268 306 E C -1.358 175.288 176.600 0.076 0.000 0.879 306 E CA -0.555 55.874 56.400 0.048 0.000 0.762 306 E CB 2.404 32.139 29.700 0.059 0.000 1.199 306 E HN 0.695 nan 8.360 nan 0.000 0.422 307 C N 3.465 122.802 119.300 0.062 0.000 2.307 307 C HA 0.330 4.782 4.460 -0.014 0.000 0.340 307 C C 1.336 176.411 174.990 0.141 0.000 1.275 307 C CA -0.287 58.773 59.018 0.069 0.000 1.811 307 C CB -0.440 27.286 27.740 -0.024 0.000 2.372 307 C HN 0.701 nan 8.230 nan 0.000 0.531 308 V N 5.370 125.409 119.914 0.208 0.000 2.581 308 V HA 0.404 4.516 4.120 -0.014 0.000 0.240 308 V C 1.385 177.638 176.094 0.265 0.000 1.054 308 V CA 1.292 63.760 62.300 0.280 0.000 1.076 308 V CB -0.470 31.522 31.823 0.282 0.000 0.748 308 V HN 1.040 nan 8.190 nan 0.000 0.474 309 G N -0.023 108.912 108.800 0.224 0.000 2.677 309 G HA2 0.482 4.433 3.960 -0.014 0.000 0.291 309 G HA3 0.482 4.433 3.960 -0.014 0.000 0.291 309 G C -0.890 174.119 174.900 0.182 0.000 1.435 309 G CA 0.440 45.694 45.100 0.255 0.000 0.826 309 G HN 0.149 nan 8.290 nan 0.000 0.491 310 D N -1.394 119.130 120.400 0.207 0.000 2.469 310 D HA 0.169 4.801 4.640 -0.014 0.000 0.213 310 D C 0.360 176.701 176.300 0.068 0.000 1.135 310 D CA 0.246 54.293 54.000 0.078 0.000 0.834 310 D CB 1.286 42.068 40.800 -0.029 0.000 1.009 310 D HN 0.311 nan 8.370 nan 0.000 0.507 311 D N -0.377 120.078 120.400 0.091 0.000 2.829 311 D HA 0.295 4.926 4.640 -0.014 0.000 0.250 311 D C -0.264 176.096 176.300 0.101 0.000 1.304 311 D CA 0.269 54.317 54.000 0.080 0.000 1.197 311 D CB 1.066 41.938 40.800 0.121 0.000 1.501 311 D HN 0.077 nan 8.370 nan 0.000 0.424 312 I N 1.088 121.712 120.570 0.089 0.000 2.608 312 I HA 0.700 4.861 4.170 -0.014 0.000 0.295 312 I C -0.891 175.281 176.117 0.091 0.000 1.049 312 I CA -1.102 60.262 61.300 0.107 0.000 1.063 312 I CB 2.280 40.308 38.000 0.045 0.000 1.248 312 I HN 0.055 nan 8.210 nan 0.000 0.424 313 A N 5.126 128.067 122.820 0.202 0.000 2.356 313 A HA 0.738 5.050 4.320 -0.014 0.000 0.310 313 A C -1.992 175.879 177.584 0.477 0.000 1.075 313 A CA -0.367 51.808 52.037 0.230 0.000 0.746 313 A CB 0.941 20.070 19.000 0.214 0.000 1.221 313 A HN 0.604 nan 8.150 nan 0.000 0.443 314 W N 2.330 123.730 121.300 0.167 0.000 2.361 314 W HA 0.679 5.331 4.660 -0.013 0.000 0.314 314 W C -0.373 176.232 176.519 0.142 0.000 1.041 314 W CA -1.066 56.427 57.345 0.246 0.000 1.241 314 W CB 1.170 30.731 29.460 0.168 0.000 1.279 314 W HN 0.515 nan 8.180 nan 0.000 0.436 315 M N 3.608 123.439 119.600 0.385 0.000 2.395 315 M HA 0.463 4.935 4.480 -0.014 0.000 0.307 315 M C -0.503 175.850 176.300 0.089 0.000 1.091 315 M CA -0.869 54.513 55.300 0.137 0.000 0.919 315 M CB 3.009 35.636 32.600 0.045 0.000 1.662 315 M HN 0.261 nan 8.290 nan 0.000 0.440 316 K N 2.421 122.790 120.400 -0.051 0.000 2.535 316 K HA 0.529 4.841 4.320 -0.014 0.000 0.251 316 K C -1.689 174.830 176.600 -0.135 0.000 0.942 316 K CA -0.517 55.754 56.287 -0.027 0.000 0.798 316 K CB 1.812 34.322 32.500 0.016 0.000 1.267 316 K HN 0.481 nan 8.250 nan 0.000 0.434 317 F N 3.635 123.579 119.950 -0.010 0.000 2.543 317 F HA 0.021 4.540 4.527 -0.013 0.000 0.375 317 F C 1.133 176.914 175.800 -0.031 0.000 1.075 317 F CA 0.305 58.282 58.000 -0.038 0.000 1.225 317 F CB 0.324 39.281 39.000 -0.072 0.000 1.099 317 F HN 0.603 nan 8.300 nan 0.000 0.561 318 D N 2.063 122.537 120.400 0.123 0.000 2.478 318 D HA 0.352 4.984 4.640 -0.014 0.000 0.269 318 D C 1.046 177.383 176.300 0.062 0.000 1.232 318 D CA -0.335 53.701 54.000 0.060 0.000 1.059 318 D CB 0.288 41.098 40.800 0.016 0.000 1.104 318 D HN 0.439 nan 8.370 nan 0.000 0.566 319 A N -0.843 121.994 122.820 0.028 0.000 2.076 319 A HA -0.191 4.121 4.320 -0.014 0.000 0.220 319 A C 1.817 179.409 177.584 0.013 0.000 1.160 319 A CA 1.224 53.270 52.037 0.016 0.000 0.653 319 A CB -0.599 18.403 19.000 0.004 0.000 0.801 319 A HN 0.474 nan 8.150 nan 0.000 0.455 320 Q N -1.807 118.005 119.800 0.021 0.000 2.424 320 Q HA 0.181 4.513 4.340 -0.014 0.000 0.204 320 Q C 1.311 177.329 176.000 0.029 0.000 0.933 320 Q CA 0.875 56.688 55.803 0.017 0.000 0.929 320 Q CB 0.127 28.875 28.738 0.015 0.000 1.037 320 Q HN 1.023 nan 8.270 nan 0.000 0.511 321 G N 1.270 110.108 108.800 0.062 0.000 2.176 321 G HA2 -0.194 3.758 3.960 -0.014 0.000 0.232 321 G HA3 -0.194 3.758 3.960 -0.014 0.000 0.232 321 G C 0.031 175.066 174.900 0.226 0.000 0.986 321 G CA -0.263 44.896 45.100 0.099 0.000 0.643 321 G HN 0.257 nan 8.290 nan 0.000 0.522 322 N N 0.373 119.161 118.700 0.148 0.000 2.520 322 N HA 0.332 5.063 4.740 -0.014 0.000 0.273 322 N C -0.043 175.486 175.510 0.030 0.000 1.155 322 N CA -0.251 52.860 53.050 0.102 0.000 0.967 322 N CB 1.684 40.191 38.487 0.033 0.000 1.092 322 N HN 0.252 nan 8.380 nan 0.000 0.457 323 L N 4.063 125.198 121.223 -0.147 0.000 2.433 323 L HA 0.137 4.469 4.340 -0.014 0.000 0.284 323 L C 0.060 176.777 176.870 -0.254 0.000 1.120 323 L CA -0.002 54.517 54.840 -0.534 0.000 0.879 323 L CB -0.201 41.425 42.059 -0.721 0.000 1.232 323 L HN 0.227 nan 8.230 nan 0.000 0.454 324 R N 4.692 125.068 120.500 -0.207 0.000 2.254 324 R HA 0.665 4.997 4.340 -0.014 0.000 0.318 324 R C -0.530 175.711 176.300 -0.099 0.000 1.031 324 R CA -0.311 55.711 56.100 -0.130 0.000 0.905 324 R CB 1.248 31.488 30.300 -0.100 0.000 1.050 324 R HN 0.703 nan 8.270 nan 0.000 0.456 325 A N 4.396 127.166 122.820 -0.083 0.000 2.342 325 A HA 0.675 4.987 4.320 -0.014 0.000 0.323 325 A C -0.031 177.537 177.584 -0.027 0.000 1.125 325 A CA -0.864 51.164 52.037 -0.016 0.000 0.785 325 A CB 0.758 19.767 19.000 0.015 0.000 1.221 325 A HN 0.773 nan 8.150 nan 0.000 0.463 326 I N -0.324 120.260 120.570 0.023 0.000 2.603 326 I HA 0.561 4.723 4.170 -0.014 0.000 0.300 326 I C -0.265 175.840 176.117 -0.020 0.000 1.017 326 I CA -0.968 60.322 61.300 -0.017 0.000 1.098 326 I CB 1.930 39.899 38.000 -0.052 0.000 1.279 326 I HN 0.471 nan 8.210 nan 0.000 0.437 327 N N 6.458 125.149 118.700 -0.015 0.000 2.405 327 N HA 0.305 5.037 4.740 -0.014 0.000 0.260 327 N C -1.743 173.649 175.510 -0.197 0.000 1.152 327 N CA -2.415 50.614 53.050 -0.035 0.000 0.948 327 N CB 0.837 39.404 38.487 0.133 0.000 1.111 327 N HN 0.482 nan 8.380 nan 0.000 0.485 328 P HA 0.026 nan 4.420 nan 0.000 0.245 328 P C -0.413 176.627 177.300 -0.432 0.000 1.206 328 P CA 0.623 63.296 63.100 -0.711 0.000 0.781 328 P CB 0.504 31.226 31.700 -1.630 0.000 0.994 329 E N -0.067 119.982 120.200 -0.251 0.000 2.280 329 E HA 0.170 4.512 4.350 -0.014 0.000 0.261 329 E C 0.302 176.872 176.600 -0.050 0.000 1.088 329 E CA -0.445 55.859 56.400 -0.159 0.000 0.915 329 E CB 0.452 30.077 29.700 -0.125 0.000 1.141 329 E HN -0.140 nan 8.360 nan 0.000 0.433 330 N N -0.890 117.767 118.700 -0.073 0.000 2.171 330 N HA 0.167 4.899 4.740 -0.014 0.000 0.212 330 N C -0.586 174.823 175.510 -0.168 0.000 1.184 330 N CA 0.093 53.149 53.050 0.009 0.000 0.888 330 N CB 1.257 39.727 38.487 -0.029 0.000 1.038 330 N HN 0.486 nan 8.380 nan 0.000 0.517 331 G N -1.076 107.531 108.800 -0.322 0.000 2.663 331 G HA2 0.494 4.446 3.960 -0.014 0.000 0.299 331 G HA3 0.494 4.446 3.960 -0.014 0.000 0.299 331 G C -1.820 172.756 174.900 -0.540 0.000 1.372 331 G CA -0.611 44.177 45.100 -0.521 0.000 0.781 331 G HN -0.019 nan 8.290 nan 0.000 0.491 332 F N 0.079 120.042 119.950 0.021 0.000 2.449 332 F HA 0.539 5.057 4.527 -0.014 0.000 0.342 332 F C -0.592 175.252 175.800 0.073 0.000 1.127 332 F CA -1.265 56.773 58.000 0.062 0.000 0.975 332 F CB 2.033 41.111 39.000 0.130 0.000 1.146 332 F HN 0.276 nan 8.300 nan 0.000 0.444 333 F N 3.310 123.253 119.950 -0.013 0.000 2.344 333 F HA 0.677 5.196 4.527 -0.014 0.000 0.344 333 F C 0.382 175.969 175.800 -0.354 0.000 1.140 333 F CA -0.937 56.948 58.000 -0.191 0.000 1.256 333 F CB -0.043 38.865 39.000 -0.152 0.000 1.573 333 F HN 0.486 nan 8.300 nan 0.000 0.547 334 G N 2.600 110.772 108.800 -1.046 0.000 2.412 334 G HA2 0.467 4.419 3.960 -0.014 0.000 0.318 334 G HA3 0.467 4.419 3.960 -0.014 0.000 0.318 334 G C -1.017 173.142 174.900 -1.234 0.000 1.146 334 G CA -0.698 43.693 45.100 -1.181 0.000 0.882 334 G HN 0.233 nan 8.290 nan 0.000 0.501 335 V N 1.928 121.454 119.914 -0.648 0.000 2.485 335 V HA 0.215 4.327 4.120 -0.014 0.000 0.287 335 V C 1.507 177.323 176.094 -0.464 0.000 1.022 335 V CA 0.666 62.688 62.300 -0.464 0.000 1.067 335 V CB 0.560 32.238 31.823 -0.242 0.000 0.967 335 V HN 0.989 nan 8.190 nan 0.000 0.479 336 A N 8.285 130.793 122.820 -0.520 0.000 1.840 336 A HA 0.120 4.432 4.320 -0.014 0.000 0.214 336 A C -1.262 175.698 177.584 -1.040 0.000 1.198 336 A CA 0.731 52.304 52.037 -0.773 0.000 0.608 336 A CB -1.212 17.311 19.000 -0.795 0.000 0.839 336 A HN 0.717 nan 8.150 nan 0.000 0.443 337 P HA 0.270 nan 4.420 nan 0.000 0.265 337 P C 0.740 177.929 177.300 -0.186 0.000 1.193 337 P CA 1.820 64.705 63.100 -0.358 0.000 0.765 337 P CB 0.493 32.100 31.700 -0.154 0.000 0.823 338 G N 1.648 110.451 108.800 0.005 0.000 2.194 338 G HA2 -0.203 3.749 3.960 -0.014 0.000 0.236 338 G HA3 -0.203 3.749 3.960 -0.014 0.000 0.236 338 G C 0.153 175.096 174.900 0.072 0.000 0.987 338 G CA -0.047 45.088 45.100 0.058 0.000 0.635 338 G HN 0.580 nan 8.290 nan 0.000 0.520 339 T N 1.964 116.561 114.554 0.072 0.000 2.737 339 T HA 0.591 4.933 4.350 -0.014 0.000 0.296 339 T C 0.435 175.309 174.700 0.291 0.000 0.922 339 T CA 0.681 62.865 62.100 0.139 0.000 1.079 339 T CB 1.377 70.295 68.868 0.084 0.000 0.892 339 T HN 1.350 nan 8.240 nan 0.000 0.514 340 S N 1.634 117.376 115.700 0.069 0.000 2.720 340 S HA 0.471 4.933 4.470 -0.014 0.000 0.287 340 S C 0.992 175.539 174.600 -0.089 0.000 1.168 340 S CA -0.872 57.324 58.200 -0.006 0.000 0.832 340 S CB 0.945 64.107 63.200 -0.063 0.000 1.166 340 S HN 0.184 nan 8.310 nan 0.000 0.493 341 V N 1.647 121.499 119.914 -0.102 0.000 2.626 341 V HA -0.102 4.010 4.120 -0.014 0.000 0.252 341 V C 2.384 178.374 176.094 -0.172 0.000 1.067 341 V CA 1.983 64.213 62.300 -0.117 0.000 1.081 341 V CB -1.031 30.737 31.823 -0.092 0.000 0.686 341 V HN 0.834 nan 8.190 nan 0.000 0.468 342 K N 0.380 120.643 120.400 -0.227 0.000 2.062 342 K HA -0.107 4.205 4.320 -0.014 0.000 0.205 342 K C 2.319 178.557 176.600 -0.602 0.000 1.051 342 K CA 1.800 57.880 56.287 -0.345 0.000 0.941 342 K CB -0.411 31.890 32.500 -0.333 0.000 0.719 342 K HN 0.668 nan 8.250 nan 0.000 0.440 343 T N -1.523 112.641 114.554 -0.651 0.000 2.937 343 T HA -0.030 4.312 4.350 -0.014 0.000 0.260 343 T C 0.864 175.352 174.700 -0.354 0.000 1.051 343 T CA 0.703 62.278 62.100 -0.876 0.000 1.141 343 T CB 0.093 68.661 68.868 -0.500 0.000 0.879 343 T HN -0.050 nan 8.240 nan 0.000 0.459 344 N N 1.199 119.772 118.700 -0.212 0.000 2.946 344 N HA 0.261 4.993 4.740 -0.014 0.000 0.213 344 N C -2.604 172.838 175.510 -0.113 0.000 1.440 344 N CA -1.539 51.439 53.050 -0.120 0.000 0.745 344 N CB 1.614 40.064 38.487 -0.063 0.000 1.471 344 N HN 0.024 nan 8.380 nan 0.000 0.569 345 P HA -0.076 nan 4.420 nan 0.000 0.218 345 P C 0.793 178.038 177.300 -0.091 0.000 1.149 345 P CA 1.014 64.055 63.100 -0.098 0.000 0.817 345 P CB 0.570 32.214 31.700 -0.093 0.000 0.785 346 N N 0.209 118.852 118.700 -0.094 0.000 2.244 346 N HA -0.077 4.655 4.740 -0.014 0.000 0.183 346 N C 1.894 177.327 175.510 -0.127 0.000 1.016 346 N CA 1.351 54.343 53.050 -0.096 0.000 0.866 346 N CB -0.637 37.795 38.487 -0.091 0.000 0.980 346 N HN 0.120 nan 8.380 nan 0.000 0.430 347 A N 1.908 124.633 122.820 -0.159 0.000 1.898 347 A HA -0.073 4.239 4.320 -0.014 0.000 0.216 347 A C 2.154 179.590 177.584 -0.247 0.000 1.181 347 A CA 0.792 52.683 52.037 -0.243 0.000 0.620 347 A CB -0.407 18.447 19.000 -0.244 0.000 0.819 347 A HN 0.079 nan 8.150 nan 0.000 0.442 348 I N 0.165 120.644 120.570 -0.152 0.000 2.194 348 I HA -0.269 3.892 4.170 -0.014 0.000 0.246 348 I C 2.248 178.301 176.117 -0.107 0.000 1.093 348 I CA 1.840 63.078 61.300 -0.103 0.000 1.355 348 I CB -1.268 36.693 38.000 -0.065 0.000 1.046 348 I HN 0.388 nan 8.210 nan 0.000 0.413 349 K N 0.224 120.568 120.400 -0.093 0.000 2.057 349 K HA -0.131 4.181 4.320 -0.014 0.000 0.207 349 K C 2.048 178.604 176.600 -0.072 0.000 1.049 349 K CA 1.921 58.166 56.287 -0.069 0.000 0.931 349 K CB -0.305 32.163 32.500 -0.054 0.000 0.714 349 K HN 0.322 nan 8.250 nan 0.000 0.440 350 T N 2.018 116.515 114.554 -0.095 0.000 2.821 350 T HA -0.083 4.258 4.350 -0.014 0.000 0.267 350 T C 1.759 176.406 174.700 -0.088 0.000 1.046 350 T CA 1.302 63.359 62.100 -0.072 0.000 1.139 350 T CB -0.239 68.600 68.868 -0.050 0.000 0.871 350 T HN 0.393 nan 8.240 nan 0.000 0.454 351 I N -0.774 119.699 120.570 -0.161 0.000 3.810 351 I HA 0.243 4.405 4.170 -0.014 0.000 0.322 351 I C 1.431 177.520 176.117 -0.047 0.000 1.288 351 I CA 0.230 61.437 61.300 -0.155 0.000 1.143 351 I CB -0.374 37.443 38.000 -0.305 0.000 1.012 351 I HN 0.094 nan 8.210 nan 0.000 0.423 352 Q N 2.479 122.224 119.800 -0.092 0.000 2.360 352 Q HA 0.166 4.498 4.340 -0.014 0.000 0.202 352 Q C -0.067 175.944 176.000 0.018 0.000 0.915 352 Q CA 0.197 55.911 55.803 -0.149 0.000 0.943 352 Q CB 0.368 29.038 28.738 -0.114 0.000 1.064 352 Q HN 0.677 nan 8.270 nan 0.000 0.511 353 K N -0.875 119.554 120.400 0.048 0.000 2.532 353 K HA 0.293 4.605 4.320 -0.014 0.000 0.265 353 K C -0.687 175.980 176.600 0.112 0.000 0.948 353 K CA -0.881 55.465 56.287 0.098 0.000 0.842 353 K CB 1.096 33.647 32.500 0.086 0.000 1.392 353 K HN -0.201 nan 8.250 nan 0.000 0.436 354 N N 0.505 119.306 118.700 0.168 0.000 2.716 354 N HA -0.139 4.592 4.740 -0.014 0.000 0.250 354 N C -1.240 174.393 175.510 0.205 0.000 1.033 354 N CA 1.515 54.701 53.050 0.227 0.000 0.727 354 N CB -1.194 37.404 38.487 0.184 0.000 0.950 354 N HN 0.770 nan 8.380 nan 0.000 0.541 355 T N 0.799 115.473 114.554 0.200 0.000 2.848 355 T HA 0.608 4.950 4.350 -0.014 0.000 0.285 355 T C 0.656 175.428 174.700 0.119 0.000 0.995 355 T CA -0.493 61.637 62.100 0.050 0.000 0.970 355 T CB 1.909 70.677 68.868 -0.167 0.000 0.976 355 T HN 0.067 nan 8.240 nan 0.000 0.441 356 I N 3.474 124.075 120.570 0.051 0.000 2.321 356 I HA 0.425 4.587 4.170 -0.014 0.000 0.291 356 I C -0.736 175.386 176.117 0.007 0.000 0.998 356 I CA -0.598 60.807 61.300 0.175 0.000 1.227 356 I CB 0.700 38.791 38.000 0.152 0.000 1.368 356 I HN 0.493 nan 8.210 nan 0.000 0.466 357 F N 3.396 123.530 119.950 0.307 0.000 2.425 357 F HA 0.511 5.029 4.527 -0.015 0.000 0.331 357 F C 0.469 176.431 175.800 0.271 0.000 1.085 357 F CA -0.458 57.705 58.000 0.271 0.000 1.028 357 F CB 1.967 41.139 39.000 0.287 0.000 1.177 357 F HN 0.245 nan 8.300 nan 0.000 0.487 358 T N 2.566 117.342 114.554 0.369 0.000 2.881 358 T HA 0.253 4.595 4.350 -0.014 0.000 0.291 358 T C -0.514 174.278 174.700 0.154 0.000 0.990 358 T CA -0.870 61.386 62.100 0.259 0.000 0.976 358 T CB 0.901 69.923 68.868 0.257 0.000 0.970 358 T HN 0.607 nan 8.240 nan 0.000 0.438 359 N N 0.381 119.173 118.700 0.154 0.000 2.747 359 N HA -0.135 4.597 4.740 -0.014 0.000 0.249 359 N C 0.064 175.667 175.510 0.155 0.000 1.107 359 N CA 1.063 54.208 53.050 0.157 0.000 0.707 359 N CB -1.754 36.682 38.487 -0.085 0.000 1.054 359 N HN 0.697 nan 8.380 nan 0.000 0.555 360 V N -3.327 116.730 119.914 0.237 0.000 3.109 360 V HA 0.934 5.046 4.120 -0.014 0.000 0.317 360 V C 0.911 177.147 176.094 0.237 0.000 1.074 360 V CA -0.570 61.887 62.300 0.263 0.000 1.033 360 V CB 1.735 33.801 31.823 0.405 0.000 1.111 360 V HN 0.282 nan 8.190 nan 0.000 0.458 361 A N 0.928 123.857 122.820 0.181 0.000 2.322 361 A HA 0.578 4.890 4.320 -0.014 0.000 0.269 361 A C 0.051 177.685 177.584 0.084 0.000 1.094 361 A CA -0.382 51.715 52.037 0.100 0.000 0.807 361 A CB 0.394 19.395 19.000 0.002 0.000 1.047 361 A HN 1.031 nan 8.150 nan 0.000 0.487 362 E N 0.449 120.680 120.200 0.052 0.000 2.187 362 E HA 0.450 4.792 4.350 -0.014 0.000 0.268 362 E C -0.195 176.396 176.600 -0.015 0.000 0.896 362 E CA -0.534 55.878 56.400 0.021 0.000 0.766 362 E CB 1.180 30.900 29.700 0.033 0.000 1.142 362 E HN 0.789 nan 8.360 nan 0.000 0.408 363 T N 0.659 115.184 114.554 -0.049 0.000 2.882 363 T HA 0.090 4.432 4.350 -0.014 0.000 0.287 363 T C 1.414 176.067 174.700 -0.078 0.000 1.014 363 T CA -0.056 61.991 62.100 -0.088 0.000 1.049 363 T CB 1.457 70.254 68.868 -0.119 0.000 1.001 363 T HN 0.468 nan 8.240 nan 0.000 0.525 364 S N 0.622 116.275 115.700 -0.077 0.000 2.400 364 S HA -0.179 4.283 4.470 -0.014 0.000 0.232 364 S C 1.262 175.815 174.600 -0.079 0.000 1.025 364 S CA 1.172 59.334 58.200 -0.064 0.000 0.993 364 S CB -0.779 62.386 63.200 -0.058 0.000 0.808 364 S HN 0.921 nan 8.310 nan 0.000 0.478 365 D N 0.529 120.868 120.400 -0.103 0.000 2.319 365 D HA 0.281 4.913 4.640 -0.014 0.000 0.230 365 D C 1.235 177.433 176.300 -0.171 0.000 1.094 365 D CA 0.433 54.358 54.000 -0.124 0.000 0.856 365 D CB -0.697 40.026 40.800 -0.127 0.000 0.915 365 D HN 0.634 nan 8.370 nan 0.000 0.517 366 G N -0.958 107.748 108.800 -0.156 0.000 2.132 366 G HA2 -0.103 3.849 3.960 -0.014 0.000 0.228 366 G HA3 -0.103 3.849 3.960 -0.014 0.000 0.228 366 G C 0.517 175.255 174.900 -0.270 0.000 1.000 366 G CA -0.115 44.878 45.100 -0.179 0.000 0.693 366 G HN 0.790 nan 8.290 nan 0.000 0.515 367 G N -1.458 107.192 108.800 -0.250 0.000 2.557 367 G HA2 0.887 4.839 3.960 -0.014 0.000 0.302 367 G HA3 0.887 4.839 3.960 -0.014 0.000 0.302 367 G C 0.194 175.085 174.900 -0.016 0.000 1.311 367 G CA 0.119 45.090 45.100 -0.214 0.000 1.030 367 G HN 1.539 nan 8.290 nan 0.000 0.509 368 V N -2.857 117.079 119.914 0.037 0.000 2.769 368 V HA 0.828 4.940 4.120 -0.014 0.000 0.312 368 V C -1.183 174.772 176.094 -0.231 0.000 1.058 368 V CA -1.183 61.026 62.300 -0.152 0.000 0.952 368 V CB 1.524 33.085 31.823 -0.437 0.000 1.019 368 V HN 0.674 nan 8.190 nan 0.000 0.445 369 Y N 2.993 123.076 120.300 -0.361 0.000 2.544 369 Y HA 0.815 5.356 4.550 -0.013 0.000 0.342 369 Y C -1.243 174.528 175.900 -0.215 0.000 1.062 369 Y CA -0.926 56.898 58.100 -0.460 0.000 1.023 369 Y CB 2.261 40.567 38.460 -0.256 0.000 1.308 369 Y HN 1.077 nan 8.280 nan 0.000 0.457 370 W N 1.285 122.368 121.300 -0.362 0.000 3.066 370 W HA 0.649 5.300 4.660 -0.015 0.000 0.330 370 W C -1.476 174.862 176.519 -0.302 0.000 1.253 370 W CA -1.137 56.059 57.345 -0.249 0.000 1.187 370 W CB 0.283 29.652 29.460 -0.151 0.000 1.434 370 W HN 0.333 nan 8.180 nan 0.000 0.572 371 E N 0.885 121.162 120.200 0.129 0.000 2.414 371 E HA 0.397 4.738 4.350 -0.014 0.000 0.263 371 E C 1.156 177.851 176.600 0.158 0.000 1.000 371 E CA 2.114 58.573 56.400 0.098 0.000 0.914 371 E CB 0.394 30.146 29.700 0.086 0.000 0.948 371 E HN 1.105 nan 8.360 nan 0.000 0.444 372 G N 3.001 111.851 108.800 0.084 0.000 2.148 372 G HA2 -0.344 3.608 3.960 -0.014 0.000 0.254 372 G HA3 -0.344 3.608 3.960 -0.014 0.000 0.254 372 G C 0.887 175.841 174.900 0.089 0.000 0.981 372 G CA 0.402 45.555 45.100 0.089 0.000 0.670 372 G HN 0.629 nan 8.290 nan 0.000 0.528 373 I N -0.021 120.516 120.570 -0.056 0.000 2.454 373 I HA -0.007 4.154 4.170 -0.014 0.000 0.254 373 I C 1.457 177.449 176.117 -0.208 0.000 1.156 373 I CA 1.696 62.823 61.300 -0.288 0.000 1.433 373 I CB -0.020 37.337 38.000 -1.073 0.000 1.082 373 I HN 0.272 nan 8.210 nan 0.000 0.432 374 D N 2.012 122.318 120.400 -0.157 0.000 2.772 374 D HA -0.236 4.396 4.640 -0.014 0.000 0.233 374 D C -0.232 176.026 176.300 -0.071 0.000 1.143 374 D CA 1.247 55.201 54.000 -0.077 0.000 0.700 374 D CB -0.731 40.033 40.800 -0.059 0.000 1.076 374 D HN 0.816 nan 8.370 nan 0.000 0.430 375 E N -0.969 119.186 120.200 -0.075 0.000 2.308 375 E HA 0.650 4.992 4.350 -0.014 0.000 0.275 375 E C -2.747 173.895 176.600 0.070 0.000 0.890 375 E CA -1.719 54.670 56.400 -0.019 0.000 0.754 375 E CB 1.871 31.543 29.700 -0.046 0.000 1.207 375 E HN -0.046 nan 8.360 nan 0.000 0.426 376 P HA 0.169 nan 4.420 nan 0.000 0.272 376 P C -0.607 176.727 177.300 0.057 0.000 1.230 376 P CA -0.370 62.773 63.100 0.072 0.000 0.788 376 P CB 0.935 32.653 31.700 0.029 0.000 0.949 377 L N 0.757 121.988 121.223 0.015 0.000 2.334 377 L HA 0.546 4.878 4.340 -0.014 0.000 0.275 377 L C 0.885 177.730 176.870 -0.041 0.000 1.036 377 L CA -1.240 53.575 54.840 -0.042 0.000 0.807 377 L CB 1.295 43.270 42.059 -0.139 0.000 1.231 377 L HN 0.436 nan 8.230 nan 0.000 0.438 378 A N 3.715 126.508 122.820 -0.044 0.000 2.483 378 A HA 0.351 4.663 4.320 -0.014 0.000 0.238 378 A C -2.157 175.400 177.584 -0.045 0.000 1.070 378 A CA -0.849 51.164 52.037 -0.040 0.000 0.770 378 A CB -0.691 18.285 19.000 -0.040 0.000 1.008 378 A HN 0.480 nan 8.150 nan 0.000 0.497 379 P HA 0.265 nan 4.420 nan 0.000 0.264 379 P C 0.895 178.170 177.300 -0.042 0.000 1.193 379 P CA 1.304 64.380 63.100 -0.039 0.000 0.763 379 P CB 0.890 32.572 31.700 -0.031 0.000 0.810 380 G N 1.813 110.586 108.800 -0.045 0.000 2.376 380 G HA2 -0.206 3.745 3.960 -0.014 0.000 0.208 380 G HA3 -0.206 3.745 3.960 -0.014 0.000 0.208 380 G C -0.133 174.734 174.900 -0.054 0.000 1.032 380 G CA -0.193 44.880 45.100 -0.045 0.000 0.641 380 G HN 0.535 nan 8.290 nan 0.000 0.503 381 V N 3.803 123.678 119.914 -0.065 0.000 2.446 381 V HA 0.498 4.610 4.120 -0.014 0.000 0.276 381 V C 1.161 177.200 176.094 -0.091 0.000 1.030 381 V CA 0.797 63.048 62.300 -0.082 0.000 1.033 381 V CB 0.514 32.279 31.823 -0.098 0.000 0.993 381 V HN 0.864 nan 8.190 nan 0.000 0.477 382 T N 3.568 118.077 114.554 -0.075 0.000 2.923 382 T HA 0.798 5.140 4.350 -0.014 0.000 0.281 382 T C -0.491 174.174 174.700 -0.058 0.000 0.995 382 T CA -0.794 61.271 62.100 -0.058 0.000 0.985 382 T CB 1.765 70.616 68.868 -0.029 0.000 1.114 382 T HN 0.285 nan 8.240 nan 0.000 0.548 383 I N 1.025 121.597 120.570 0.003 0.000 2.436 383 I HA 0.340 4.502 4.170 -0.014 0.000 0.289 383 I C -0.193 175.991 176.117 0.112 0.000 1.010 383 I CA -0.770 60.555 61.300 0.043 0.000 1.098 383 I CB 2.290 40.370 38.000 0.133 0.000 1.266 383 I HN 0.673 nan 8.210 nan 0.000 0.434 384 T N 4.327 118.918 114.554 0.062 0.000 2.749 384 T HA 0.274 4.616 4.350 -0.014 0.000 0.287 384 T C 0.293 175.022 174.700 0.049 0.000 0.970 384 T CA -0.592 61.550 62.100 0.068 0.000 0.980 384 T CB 1.096 69.987 68.868 0.040 0.000 0.924 384 T HN 0.737 nan 8.240 nan 0.000 0.456 385 S N 3.819 119.546 115.700 0.045 0.000 2.608 385 S HA 0.119 4.580 4.470 -0.014 0.000 0.261 385 S C 1.512 176.131 174.600 0.032 0.000 1.314 385 S CA -0.920 57.259 58.200 -0.034 0.000 0.992 385 S CB 0.345 63.501 63.200 -0.074 0.000 0.935 385 S HN 0.912 nan 8.310 nan 0.000 0.564 386 W N 0.648 121.913 121.300 -0.059 0.000 2.632 386 W HA 0.099 4.751 4.660 -0.013 0.000 0.248 386 W C 0.350 176.863 176.519 -0.009 0.000 1.259 386 W CA 0.404 57.740 57.345 -0.015 0.000 1.288 386 W CB -0.819 28.641 29.460 0.000 0.000 1.136 386 W HN 0.638 nan 8.180 nan 0.000 0.640 387 K N 1.281 121.278 120.400 -0.672 0.000 2.446 387 K HA -0.010 4.301 4.320 -0.014 0.000 0.203 387 K C 0.515 176.944 176.600 -0.285 0.000 1.027 387 K CA -0.060 55.817 56.287 -0.684 0.000 1.166 387 K CB -0.597 31.462 32.500 -0.735 0.000 0.869 387 K HN 0.089 nan 8.250 nan 0.000 0.504 388 N N 1.916 120.525 118.700 -0.152 0.000 2.727 388 N HA -0.202 4.529 4.740 -0.014 0.000 0.249 388 N C -1.410 174.076 175.510 -0.039 0.000 1.048 388 N CA 0.760 53.775 53.050 -0.059 0.000 0.714 388 N CB -0.297 38.163 38.487 -0.044 0.000 0.959 388 N HN 0.242 nan 8.380 nan 0.000 0.544 389 K N 0.257 120.644 120.400 -0.022 0.000 2.435 389 K HA 0.303 4.615 4.320 -0.014 0.000 0.251 389 K C -0.662 175.987 176.600 0.081 0.000 0.954 389 K CA -0.805 55.493 56.287 0.018 0.000 0.820 389 K CB 1.608 34.114 32.500 0.010 0.000 1.292 389 K HN 0.039 nan 8.250 nan 0.000 0.436 390 E N 0.775 121.023 120.200 0.080 0.000 2.398 390 E HA 0.123 4.465 4.350 -0.014 0.000 0.263 390 E C -1.633 175.087 176.600 0.200 0.000 1.046 390 E CA 0.338 56.803 56.400 0.109 0.000 0.908 390 E CB 0.512 30.242 29.700 0.051 0.000 0.963 390 E HN 0.398 nan 8.360 nan 0.000 0.431 391 W N 3.153 124.445 121.300 -0.014 0.000 3.274 391 W HA 0.440 5.091 4.660 -0.014 0.000 0.327 391 W C -1.071 175.439 176.519 -0.015 0.000 1.172 391 W CA -0.566 56.779 57.345 0.001 0.000 1.217 391 W CB 1.172 30.651 29.460 0.030 0.000 1.376 391 W HN 0.447 nan 8.180 nan 0.000 0.507 392 R N 4.864 124.950 120.500 -0.689 0.000 2.740 392 R HA 0.392 4.723 4.340 -0.014 0.000 0.282 392 R C -1.919 173.623 176.300 -1.264 0.000 0.969 392 R CA -1.720 53.994 56.100 -0.643 0.000 0.918 392 R CB 1.869 31.941 30.300 -0.381 0.000 1.175 392 R HN 0.142 nan 8.270 nan 0.000 0.464 393 P HA -0.214 nan 4.420 nan 0.000 0.223 393 P C 0.534 177.610 177.300 -0.374 0.000 1.144 393 P CA 1.091 63.905 63.100 -0.477 0.000 0.783 393 P CB 0.342 32.010 31.700 -0.053 0.000 0.771 394 Q N 0.342 119.916 119.800 -0.377 0.000 2.083 394 Q HA -0.082 4.250 4.340 -0.014 0.000 0.198 394 Q C 0.563 176.431 176.000 -0.221 0.000 0.969 394 Q CA 0.894 56.560 55.803 -0.228 0.000 0.838 394 Q CB -1.416 27.218 28.738 -0.174 0.000 0.900 394 Q HN 0.271 nan 8.270 nan 0.000 0.436 395 D N 1.021 121.214 120.400 -0.346 0.000 2.399 395 D HA -0.076 4.556 4.640 -0.014 0.000 0.241 395 D C 0.256 176.517 176.300 -0.066 0.000 1.133 395 D CA -0.010 53.862 54.000 -0.213 0.000 0.890 395 D CB 1.128 41.787 40.800 -0.236 0.000 1.201 395 D HN 0.412 nan 8.370 nan 0.000 0.432 396 E N 0.853 121.067 120.200 0.023 0.000 2.077 396 E HA -0.186 4.156 4.350 -0.014 0.000 0.193 396 E C 0.160 176.868 176.600 0.181 0.000 0.989 396 E CA 0.640 57.092 56.400 0.087 0.000 0.800 396 E CB 0.210 29.948 29.700 0.063 0.000 0.746 396 E HN 0.568 nan 8.360 nan 0.000 0.452 397 E N 1.771 122.107 120.200 0.227 0.000 2.344 397 E HA 0.062 4.404 4.350 -0.014 0.000 0.270 397 E C -2.313 174.578 176.600 0.486 0.000 1.021 397 E CA -2.171 54.408 56.400 0.298 0.000 0.887 397 E CB 0.791 30.650 29.700 0.266 0.000 0.997 397 E HN 0.099 nan 8.360 nan 0.000 0.429 398 P HA -0.114 nan 4.420 nan 0.000 0.266 398 P C 0.825 178.150 177.300 0.042 0.000 1.195 398 P CA -0.008 63.233 63.100 0.234 0.000 0.768 398 P CB 0.599 32.352 31.700 0.087 0.000 0.838 399 C N 1.352 120.335 119.300 -0.528 0.000 2.450 399 C HA 0.384 4.836 4.460 -0.014 0.000 0.279 399 C C 1.114 176.008 174.990 -0.159 0.000 1.335 399 C CA 0.481 58.890 59.018 -1.016 0.000 1.749 399 C CB -1.308 25.339 27.740 -1.821 0.000 1.963 399 C HN 0.632 nan 8.230 nan 0.000 0.501 400 A N 0.102 122.871 122.820 -0.087 0.000 2.350 400 A HA 0.555 4.867 4.320 -0.014 0.000 0.324 400 A C -0.351 176.994 177.584 -0.398 0.000 1.118 400 A CA -0.353 51.635 52.037 -0.081 0.000 0.783 400 A CB 0.079 19.101 19.000 0.037 0.000 1.236 400 A HN 0.594 nan 8.150 nan 0.000 0.457 401 H N 2.388 120.804 119.070 -1.089 0.000 3.001 401 H HA 0.048 4.595 4.556 -0.014 0.000 0.334 401 H C -1.694 173.319 175.328 -0.524 0.000 1.034 401 H CA -0.562 54.808 56.048 -1.131 0.000 1.420 401 H CB 1.146 29.935 29.762 -1.621 0.000 1.405 401 H HN 0.294 nan 8.280 nan 0.000 0.593 402 P HA -0.132 nan 4.420 nan 0.000 0.218 402 P C 0.755 177.915 177.300 -0.233 0.000 1.148 402 P CA 1.462 64.324 63.100 -0.396 0.000 0.822 402 P CB 0.252 31.710 31.700 -0.403 0.000 0.784 403 N N -0.992 117.662 118.700 -0.076 0.000 2.276 403 N HA 0.011 4.743 4.740 -0.014 0.000 0.212 403 N C -0.343 175.134 175.510 -0.054 0.000 1.127 403 N CA -0.184 52.860 53.050 -0.010 0.000 0.834 403 N CB -0.309 38.198 38.487 0.032 0.000 1.014 403 N HN 0.003 nan 8.380 nan 0.000 0.491 404 S N -0.319 115.312 115.700 -0.115 0.000 2.573 404 S HA 0.286 4.748 4.470 -0.014 0.000 0.277 404 S C 0.157 174.617 174.600 -0.232 0.000 1.346 404 S CA -0.329 57.782 58.200 -0.148 0.000 1.034 404 S CB 1.145 64.268 63.200 -0.127 0.000 0.879 404 S HN 0.114 nan 8.310 nan 0.000 0.528 405 R N 0.540 120.915 120.500 -0.209 0.000 2.808 405 R HA 0.526 4.858 4.340 -0.014 0.000 0.272 405 R C -1.134 175.026 176.300 -0.235 0.000 0.995 405 R CA -0.680 55.147 56.100 -0.454 0.000 0.917 405 R CB 1.460 31.282 30.300 -0.797 0.000 1.217 405 R HN 0.800 nan 8.270 nan 0.000 0.471 406 F N -1.393 118.351 119.950 -0.344 0.000 2.480 406 F HA 0.665 5.185 4.527 -0.013 0.000 0.329 406 F C -0.292 175.325 175.800 -0.305 0.000 1.091 406 F CA -1.391 56.351 58.000 -0.429 0.000 0.972 406 F CB 1.272 39.978 39.000 -0.489 0.000 1.150 406 F HN 0.315 nan 8.300 nan 0.000 0.467 407 C N 3.355 122.641 119.300 -0.024 0.000 2.344 407 C HA 0.781 5.232 4.460 -0.014 0.000 0.326 407 C C -0.572 174.454 174.990 0.062 0.000 1.201 407 C CA 0.106 59.190 59.018 0.110 0.000 1.410 407 C CB -0.088 27.749 27.740 0.161 0.000 2.070 407 C HN 1.084 nan 8.230 nan 0.000 0.445 408 T N 6.898 121.524 114.554 0.120 0.000 2.912 408 T HA 0.591 4.933 4.350 -0.014 0.000 0.299 408 T C -2.973 171.699 174.700 -0.046 0.000 1.052 408 T CA -1.011 61.123 62.100 0.057 0.000 0.996 408 T CB 1.814 70.739 68.868 0.095 0.000 1.070 408 T HN 0.472 nan 8.240 nan 0.000 0.465 409 P HA 0.206 nan 4.420 nan 0.000 0.264 409 P C 0.171 177.289 177.300 -0.304 0.000 1.193 409 P CA -0.029 62.974 63.100 -0.163 0.000 0.763 409 P CB 0.497 32.151 31.700 -0.075 0.000 0.810 410 A N 3.603 126.062 122.820 -0.601 0.000 1.972 410 A HA -0.170 4.142 4.320 -0.014 0.000 0.219 410 A C 2.120 179.328 177.584 -0.627 0.000 1.169 410 A CA 2.024 53.460 52.037 -1.002 0.000 0.635 410 A CB -1.565 16.541 19.000 -1.490 0.000 0.810 410 A HN 0.583 nan 8.150 nan 0.000 0.446 411 S N -0.495 115.010 115.700 -0.325 0.000 2.465 411 S HA -0.228 4.234 4.470 -0.014 0.000 0.241 411 S C 1.631 176.205 174.600 -0.044 0.000 1.000 411 S CA 1.485 59.654 58.200 -0.053 0.000 0.964 411 S CB -0.444 62.848 63.200 0.153 0.000 0.763 411 S HN 0.710 nan 8.310 nan 0.000 0.512 412 Q N -0.345 119.419 119.800 -0.060 0.000 2.425 412 Q HA 0.219 4.551 4.340 -0.014 0.000 0.204 412 Q C 0.493 176.490 176.000 -0.006 0.000 0.933 412 Q CA -0.130 55.665 55.803 -0.013 0.000 0.939 412 Q CB 0.114 28.850 28.738 -0.003 0.000 1.044 412 Q HN 0.640 nan 8.270 nan 0.000 0.513 413 C N 3.197 122.495 119.300 -0.004 0.000 2.651 413 C HA 0.093 4.544 4.460 -0.014 0.000 0.410 413 C C -0.874 174.106 174.990 -0.016 0.000 1.372 413 C CA -1.591 57.438 59.018 0.018 0.000 1.707 413 C CB 0.422 28.215 27.740 0.088 0.000 2.501 413 C HN 0.359 nan 8.230 nan 0.000 0.598 414 P HA -0.058 nan 4.420 nan 0.000 0.226 414 P C 0.612 177.909 177.300 -0.005 0.000 1.153 414 P CA 1.391 64.486 63.100 -0.009 0.000 0.777 414 P CB -0.167 31.524 31.700 -0.015 0.000 0.794 415 I N -4.849 115.712 120.570 -0.015 0.000 3.936 415 I HA 0.335 4.497 4.170 -0.014 0.000 0.330 415 I C 0.424 176.542 176.117 0.001 0.000 1.509 415 I CA -1.014 60.283 61.300 -0.004 0.000 1.126 415 I CB -0.225 37.769 38.000 -0.010 0.000 1.115 415 I HN -0.349 nan 8.210 nan 0.000 0.424 416 I N 2.632 123.188 120.570 -0.024 0.000 2.826 416 I HA -0.065 4.096 4.170 -0.014 0.000 0.295 416 I C 0.503 176.651 176.117 0.051 0.000 1.213 416 I CA 0.565 61.820 61.300 -0.075 0.000 1.436 416 I CB 0.158 37.977 38.000 -0.301 0.000 1.348 416 I HN 0.344 nan 8.210 nan 0.000 0.570 417 D N 9.030 129.511 120.400 0.135 0.000 2.424 417 D HA 0.124 4.756 4.640 -0.014 0.000 0.244 417 D C -1.495 175.011 176.300 0.343 0.000 1.134 417 D CA -0.961 53.188 54.000 0.248 0.000 0.881 417 D CB 1.027 42.030 40.800 0.337 0.000 1.191 417 D HN 0.362 nan 8.370 nan 0.000 0.445 418 P HA -0.129 nan 4.420 nan 0.000 0.219 418 P C 0.246 177.664 177.300 0.197 0.000 1.146 418 P CA 0.813 64.045 63.100 0.220 0.000 0.808 418 P CB 0.119 31.907 31.700 0.147 0.000 0.779 419 A N -0.425 122.525 122.820 0.218 0.000 2.423 419 A HA 0.074 4.386 4.320 -0.014 0.000 0.246 419 A C 1.719 179.357 177.584 0.090 0.000 1.278 419 A CA -0.635 51.469 52.037 0.112 0.000 0.903 419 A CB -1.483 17.576 19.000 0.097 0.000 0.997 419 A HN 0.339 nan 8.150 nan 0.000 0.510 420 W N 0.643 121.966 121.300 0.039 0.000 2.421 420 W HA -0.056 4.595 4.660 -0.015 0.000 0.270 420 W C 0.061 176.564 176.519 -0.027 0.000 1.233 420 W CA 1.321 58.677 57.345 0.019 0.000 1.226 420 W CB -0.284 29.208 29.460 0.053 0.000 1.121 420 W HN 0.508 nan 8.180 nan 0.000 0.579 421 E N 0.901 120.679 120.200 -0.704 0.000 2.538 421 E HA 0.074 4.416 4.350 -0.014 0.000 0.207 421 E C 0.150 176.533 176.600 -0.362 0.000 1.002 421 E CA -0.122 55.841 56.400 -0.728 0.000 0.952 421 E CB 0.493 29.626 29.700 -0.946 0.000 1.031 421 E HN -0.090 nan 8.360 nan 0.000 0.476 422 S N 3.546 119.106 115.700 -0.232 0.000 2.544 422 S HA 0.008 4.470 4.470 -0.014 0.000 0.290 422 S C -1.371 173.140 174.600 -0.148 0.000 1.276 422 S CA -0.822 57.285 58.200 -0.154 0.000 1.075 422 S CB 0.622 63.758 63.200 -0.107 0.000 0.849 422 S HN 0.185 nan 8.310 nan 0.000 0.494 423 P HA -0.113 nan 4.420 nan 0.000 0.223 423 P C 1.163 178.404 177.300 -0.098 0.000 1.151 423 P CA 0.750 63.780 63.100 -0.116 0.000 0.787 423 P CB 0.170 31.811 31.700 -0.100 0.000 0.788 424 E N 0.488 120.634 120.200 -0.091 0.000 2.371 424 E HA 0.104 4.446 4.350 -0.014 0.000 0.194 424 E C 0.987 177.531 176.600 -0.094 0.000 1.012 424 E CA 0.870 57.221 56.400 -0.082 0.000 0.860 424 E CB -0.725 28.935 29.700 -0.067 0.000 0.811 424 E HN 0.156 nan 8.360 nan 0.000 0.502 425 G N 0.671 109.404 108.800 -0.111 0.000 2.756 425 G HA2 -0.179 3.773 3.960 -0.014 0.000 0.678 425 G HA3 -0.179 3.773 3.960 -0.014 0.000 0.678 425 G C -0.209 174.580 174.900 -0.185 0.000 1.349 425 G CA -0.206 44.816 45.100 -0.130 0.000 0.847 425 G HN 0.744 nan 8.290 nan 0.000 0.548 426 V N -1.948 117.801 119.914 -0.274 0.000 2.532 426 V HA 0.862 4.973 4.120 -0.014 0.000 0.295 426 V C -2.063 173.836 176.094 -0.325 0.000 1.041 426 V CA -1.950 60.046 62.300 -0.508 0.000 0.926 426 V CB 2.013 33.132 31.823 -1.175 0.000 0.992 426 V HN 0.880 nan 8.190 nan 0.000 0.457 427 P HA 0.371 nan 4.420 nan 0.000 0.287 427 P C -0.663 176.662 177.300 0.041 0.000 1.307 427 P CA -0.150 62.919 63.100 -0.051 0.000 0.777 427 P CB 0.839 32.547 31.700 0.013 0.000 0.883 428 I N 4.183 124.763 120.570 0.017 0.000 2.352 428 I HA 0.153 4.315 4.170 -0.014 0.000 0.290 428 I C 1.348 177.520 176.117 0.092 0.000 1.036 428 I CA 0.088 61.435 61.300 0.078 0.000 1.336 428 I CB 0.391 38.419 38.000 0.046 0.000 1.407 428 I HN 0.425 nan 8.210 nan 0.000 0.497 429 E N 3.756 124.029 120.200 0.121 0.000 2.489 429 E HA 0.263 4.605 4.350 -0.014 0.000 0.204 429 E C 0.712 177.400 176.600 0.148 0.000 1.006 429 E CA -0.137 56.325 56.400 0.103 0.000 0.936 429 E CB 1.156 30.884 29.700 0.047 0.000 1.002 429 E HN 0.796 nan 8.360 nan 0.000 0.488 430 G N 0.969 109.878 108.800 0.182 0.000 2.746 430 G HA2 0.581 4.533 3.960 -0.014 0.000 0.297 430 G HA3 0.581 4.533 3.960 -0.014 0.000 0.297 430 G C -1.283 173.738 174.900 0.201 0.000 1.426 430 G CA -0.614 44.641 45.100 0.259 0.000 0.989 430 G HN -0.039 nan 8.290 nan 0.000 0.520 431 I N 1.503 122.173 120.570 0.167 0.000 2.465 431 I HA 0.470 4.631 4.170 -0.014 0.000 0.291 431 I C -0.570 175.462 176.117 -0.142 0.000 1.014 431 I CA -0.805 60.488 61.300 -0.012 0.000 1.093 431 I CB 2.224 40.213 38.000 -0.019 0.000 1.267 431 I HN 0.223 nan 8.210 nan 0.000 0.431 432 I N 5.604 126.015 120.570 -0.266 0.000 2.433 432 I HA 0.427 4.589 4.170 -0.014 0.000 0.292 432 I C -0.969 174.875 176.117 -0.455 0.000 1.001 432 I CA -0.466 60.702 61.300 -0.220 0.000 1.119 432 I CB 1.414 39.396 38.000 -0.031 0.000 1.289 432 I HN 0.263 nan 8.210 nan 0.000 0.438 433 F N 3.107 123.014 119.950 -0.072 0.000 2.492 433 F HA 0.883 5.403 4.527 -0.012 0.000 0.327 433 F C 0.698 176.317 175.800 -0.302 0.000 1.079 433 F CA -0.810 57.109 58.000 -0.135 0.000 0.967 433 F CB 2.161 41.075 39.000 -0.143 0.000 1.169 433 F HN 0.488 nan 8.300 nan 0.000 0.472 434 G N -0.285 108.559 108.800 0.073 0.000 2.489 434 G HA2 0.577 4.529 3.960 -0.014 0.000 0.291 434 G HA3 0.577 4.529 3.960 -0.014 0.000 0.291 434 G C -1.389 173.422 174.900 -0.149 0.000 1.487 434 G CA -0.147 44.731 45.100 -0.369 0.000 0.795 434 G HN 0.998 nan 8.290 nan 0.000 0.513 435 G N -0.904 107.750 108.800 -0.243 0.000 2.682 435 G HA2 0.627 4.579 3.960 -0.014 0.000 0.303 435 G HA3 0.627 4.579 3.960 -0.014 0.000 0.303 435 G C -1.268 173.509 174.900 -0.205 0.000 1.341 435 G CA -0.997 43.991 45.100 -0.187 0.000 0.784 435 G HN 0.604 nan 8.290 nan 0.000 0.497 436 R N 1.004 121.314 120.500 -0.316 0.000 2.220 436 R HA 0.440 4.772 4.340 -0.014 0.000 0.340 436 R C -0.643 175.592 176.300 -0.107 0.000 1.076 436 R CA -0.478 55.406 56.100 -0.359 0.000 0.920 436 R CB 0.779 30.694 30.300 -0.641 0.000 1.062 436 R HN 0.097 nan 8.270 nan 0.000 0.469 437 R N 4.083 124.599 120.500 0.025 0.000 2.412 437 R HA 0.189 4.521 4.340 -0.014 0.000 0.304 437 R C -1.983 174.333 176.300 0.027 0.000 1.066 437 R CA -2.383 53.724 56.100 0.012 0.000 0.923 437 R CB 1.400 31.712 30.300 0.019 0.000 1.156 437 R HN 0.415 nan 8.270 nan 0.000 0.513 438 P HA -0.074 nan 4.420 nan 0.000 0.222 438 P C -0.114 177.132 177.300 -0.090 0.000 1.147 438 P CA 0.895 63.978 63.100 -0.028 0.000 0.790 438 P CB 0.580 32.244 31.700 -0.060 0.000 0.780 439 A N -1.977 120.761 122.820 -0.136 0.000 2.498 439 A HA 0.647 4.959 4.320 -0.014 0.000 0.298 439 A C 0.982 178.156 177.584 -0.683 0.000 1.075 439 A CA -0.009 51.856 52.037 -0.288 0.000 0.714 439 A CB 1.170 20.056 19.000 -0.190 0.000 1.299 439 A HN 0.174 nan 8.150 nan 0.000 0.407 440 G N -0.410 107.826 108.800 -0.940 0.000 2.458 440 G HA2 -0.192 3.760 3.960 -0.014 0.000 0.237 440 G HA3 -0.192 3.760 3.960 -0.014 0.000 0.237 440 G C 0.401 174.827 174.900 -0.789 0.000 1.113 440 G CA 0.434 44.498 45.100 -1.727 0.000 0.655 440 G HN 1.686 nan 8.290 nan 0.000 0.513 441 V N 4.004 123.666 119.914 -0.420 0.000 2.432 441 V HA 0.474 4.585 4.120 -0.014 0.000 0.271 441 V C -1.409 174.713 176.094 0.047 0.000 1.046 441 V CA -1.211 61.132 62.300 0.072 0.000 0.945 441 V CB 1.398 33.316 31.823 0.157 0.000 0.992 441 V HN 0.240 nan 8.190 nan 0.000 0.471 442 P HA 0.125 nan 4.420 nan 0.000 0.273 442 P C 0.802 177.987 177.300 -0.192 0.000 1.250 442 P CA -0.521 62.529 63.100 -0.084 0.000 0.793 442 P CB 0.692 32.426 31.700 0.056 0.000 1.011 443 L N 1.849 122.699 121.223 -0.621 0.000 2.081 443 L HA -0.026 4.306 4.340 -0.014 0.000 0.212 443 L C 0.476 177.129 176.870 -0.362 0.000 1.080 443 L CA 2.055 56.517 54.840 -0.629 0.000 0.754 443 L CB -0.122 41.291 42.059 -1.076 0.000 0.893 443 L HN 0.208 nan 8.230 nan 0.000 0.433 444 V N -0.822 119.015 119.914 -0.128 0.000 2.924 444 V HA 0.439 4.551 4.120 -0.014 0.000 0.300 444 V C -1.689 174.585 176.094 0.300 0.000 1.227 444 V CA -0.577 61.758 62.300 0.057 0.000 0.954 444 V CB 1.906 33.735 31.823 0.010 0.000 1.055 444 V HN 0.353 nan 8.190 nan 0.000 0.429 445 Y N 2.466 122.933 120.300 0.278 0.000 2.625 445 Y HA 0.821 5.363 4.550 -0.013 0.000 0.338 445 Y C -0.894 175.334 175.900 0.547 0.000 1.123 445 Y CA -0.972 57.342 58.100 0.358 0.000 1.046 445 Y CB 1.660 40.261 38.460 0.236 0.000 1.299 445 Y HN 0.712 nan 8.280 nan 0.000 0.464 446 E N 2.118 122.775 120.200 0.762 0.000 2.187 446 E HA 0.689 5.031 4.350 -0.014 0.000 0.268 446 E C -0.851 176.038 176.600 0.482 0.000 0.896 446 E CA -1.111 55.594 56.400 0.509 0.000 0.766 446 E CB 1.821 31.834 29.700 0.521 0.000 1.142 446 E HN 1.066 nan 8.360 nan 0.000 0.408 447 A N 4.281 127.271 122.820 0.283 0.000 2.520 447 A HA 0.073 4.385 4.320 -0.014 0.000 0.235 447 A C 0.979 178.840 177.584 0.461 0.000 1.065 447 A CA 0.017 52.279 52.037 0.375 0.000 0.764 447 A CB 0.194 19.273 19.000 0.132 0.000 1.002 447 A HN 0.842 nan 8.150 nan 0.000 0.502 448 L N 1.318 122.897 121.223 0.594 0.000 2.395 448 L HA 0.071 4.403 4.340 -0.014 0.000 0.218 448 L C 1.086 178.126 176.870 0.285 0.000 1.130 448 L CA 1.113 56.144 54.840 0.318 0.000 0.826 448 L CB -0.606 41.448 42.059 -0.008 0.000 0.941 448 L HN 0.918 nan 8.230 nan 0.000 0.451 449 S N -3.680 112.206 115.700 0.310 0.000 2.636 449 S HA 0.020 4.482 4.470 -0.014 0.000 0.266 449 S C -0.087 174.709 174.600 0.327 0.000 1.147 449 S CA -0.929 57.439 58.200 0.279 0.000 0.815 449 S CB 0.063 63.402 63.200 0.232 0.000 1.119 449 S HN 0.207 nan 8.310 nan 0.000 0.470 450 W N 1.375 122.767 121.300 0.152 0.000 2.335 450 W HA -0.170 4.481 4.660 -0.015 0.000 0.311 450 W C 1.769 178.417 176.519 0.215 0.000 1.213 450 W CA 2.349 59.799 57.345 0.175 0.000 1.274 450 W CB -0.439 29.096 29.460 0.126 0.000 1.148 450 W HN 0.914 nan 8.180 nan 0.000 0.498 451 Q N -1.263 118.701 119.800 0.273 0.000 2.084 451 Q HA -0.298 4.034 4.340 -0.014 0.000 0.202 451 Q C 2.338 178.443 176.000 0.176 0.000 0.978 451 Q CA 1.919 57.832 55.803 0.184 0.000 0.844 451 Q CB -0.923 27.945 28.738 0.217 0.000 0.898 451 Q HN 0.506 nan 8.270 nan 0.000 0.426 452 H N -0.190 118.943 119.070 0.105 0.000 2.353 452 H HA -0.084 4.463 4.556 -0.014 0.000 0.300 452 H C 2.026 177.450 175.328 0.161 0.000 1.090 452 H CA 1.153 57.278 56.048 0.127 0.000 1.327 452 H CB 0.075 29.896 29.762 0.099 0.000 1.383 452 H HN 0.333 nan 8.280 nan 0.000 0.508 453 G N 0.330 109.118 108.800 -0.021 0.000 2.422 453 G HA2 -0.213 3.739 3.960 -0.014 0.000 0.218 453 G HA3 -0.213 3.739 3.960 -0.014 0.000 0.218 453 G C 1.843 176.633 174.900 -0.182 0.000 1.146 453 G CA 1.007 46.038 45.100 -0.114 0.000 0.769 453 G HN 0.334 nan 8.290 nan 0.000 0.547 454 V N 0.498 120.280 119.914 -0.220 0.000 2.343 454 V HA -0.137 3.975 4.120 -0.014 0.000 0.247 454 V C 2.320 178.376 176.094 -0.064 0.000 1.051 454 V CA 1.811 64.036 62.300 -0.126 0.000 1.036 454 V CB -0.704 31.101 31.823 -0.031 0.000 0.654 454 V HN 0.412 nan 8.190 nan 0.000 0.451 455 F N 0.909 120.794 119.950 -0.108 0.000 2.126 455 F HA -0.194 4.325 4.527 -0.014 0.000 0.299 455 F C 2.203 177.902 175.800 -0.168 0.000 1.096 455 F CA 1.863 59.825 58.000 -0.063 0.000 1.255 455 F CB -0.383 38.635 39.000 0.030 0.000 0.997 455 F HN -0.035 nan 8.300 nan 0.000 0.479 456 V N 0.813 120.541 119.914 -0.311 0.000 2.287 456 V HA -0.270 3.842 4.120 -0.014 0.000 0.248 456 V C 2.801 178.453 176.094 -0.736 0.000 1.053 456 V CA 2.001 64.054 62.300 -0.411 0.000 1.027 456 V CB -1.733 29.986 31.823 -0.174 0.000 0.646 456 V HN 0.577 nan 8.190 nan 0.000 0.447 457 G N -0.316 107.711 108.800 -1.287 0.000 2.459 457 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.217 457 G HA3 -0.251 3.701 3.960 -0.014 0.000 0.217 457 G C 1.774 175.891 174.900 -1.305 0.000 1.183 457 G CA 1.105 44.701 45.100 -2.507 0.000 0.776 457 G HN 0.630 nan 8.290 nan 0.000 0.552 458 A N 0.801 123.301 122.820 -0.534 0.000 1.978 458 A HA 0.292 4.603 4.320 -0.014 0.000 0.220 458 A C 2.581 180.121 177.584 -0.074 0.000 1.170 458 A CA 2.192 54.307 52.037 0.130 0.000 0.636 458 A CB -0.461 18.665 19.000 0.209 0.000 0.810 458 A HN 0.889 nan 8.150 nan 0.000 0.448 459 A N -1.326 121.245 122.820 -0.415 0.000 2.275 459 A HA 0.444 4.756 4.320 -0.014 0.000 0.212 459 A C 0.981 178.414 177.584 -0.251 0.000 1.201 459 A CA -0.293 51.520 52.037 -0.372 0.000 0.843 459 A CB -0.450 18.127 19.000 -0.705 0.000 0.873 459 A HN 0.515 nan 8.150 nan 0.000 0.492 460 M N 0.926 120.370 119.600 -0.261 0.000 2.261 460 M HA 0.055 4.526 4.480 -0.014 0.000 0.350 460 M C 0.155 176.341 176.300 -0.189 0.000 1.343 460 M CA 1.093 56.296 55.300 -0.161 0.000 1.003 460 M CB 0.151 32.656 32.600 -0.159 0.000 1.848 460 M HN 0.305 nan 8.290 nan 0.000 0.456 461 R N 1.182 121.576 120.500 -0.177 0.000 2.771 461 R HA 0.706 5.038 4.340 -0.014 0.000 0.274 461 R C -1.281 174.919 176.300 -0.167 0.000 0.987 461 R CA -0.789 55.143 56.100 -0.280 0.000 0.908 461 R CB 2.460 32.498 30.300 -0.436 0.000 1.213 461 R HN 0.639 nan 8.270 nan 0.000 0.468 462 S N 0.305 115.896 115.700 -0.182 0.000 2.533 462 S HA 0.132 4.593 4.470 -0.014 0.000 0.271 462 S C -1.438 173.069 174.600 -0.156 0.000 1.143 462 S CA -0.737 57.371 58.200 -0.154 0.000 0.891 462 S CB 1.655 64.773 63.200 -0.136 0.000 1.105 462 S HN 0.589 nan 8.310 nan 0.000 0.468 463 E N 2.397 122.502 120.200 -0.158 0.000 2.344 463 E HA 0.505 4.846 4.350 -0.014 0.000 0.270 463 E C 0.201 176.723 176.600 -0.130 0.000 1.021 463 E CA -0.186 56.134 56.400 -0.134 0.000 0.887 463 E CB 0.868 30.495 29.700 -0.122 0.000 0.997 463 E HN 0.658 nan 8.360 nan 0.000 0.429 474 V N 2.568 122.452 119.914 -0.050 0.000 2.588 474 V HA 0.495 4.607 4.120 -0.014 0.000 0.304 474 V C -0.025 176.021 176.094 -0.080 0.000 1.042 474 V CA -1.010 61.256 62.300 -0.056 0.000 0.877 474 V CB 2.023 33.819 31.823 -0.045 0.000 0.996 474 V HN 0.563 nan 8.190 nan 0.000 0.425 475 I N 5.413 125.924 120.570 -0.098 0.000 2.287 475 I HA 0.339 4.500 4.170 -0.014 0.000 0.290 475 I C 0.054 176.062 176.117 -0.181 0.000 1.069 475 I CA -0.005 61.208 61.300 -0.145 0.000 1.237 475 I CB 0.972 38.876 38.000 -0.161 0.000 1.418 475 I HN 0.479 nan 8.210 nan 0.000 0.481 476 M N 4.815 124.314 119.600 -0.169 0.000 2.342 476 M HA 0.306 4.778 4.480 -0.014 0.000 0.332 476 M C 0.342 176.481 176.300 -0.269 0.000 1.166 476 M CA -0.438 54.770 55.300 -0.153 0.000 1.086 476 M CB 0.703 33.249 32.600 -0.090 0.000 1.541 476 M HN 0.351 nan 8.290 nan 0.000 0.462 477 H N 1.290 120.199 119.070 -0.267 0.000 2.610 477 H HA 0.155 4.703 4.556 -0.014 0.000 0.336 477 H C -0.665 174.506 175.328 -0.262 0.000 1.087 477 H CA 0.371 56.164 56.048 -0.424 0.000 1.405 477 H CB 0.935 30.105 29.762 -0.988 0.000 1.460 477 H HN 0.426 nan 8.280 nan 0.000 0.538 478 D N 4.451 124.777 120.400 -0.123 0.000 2.621 478 D HA 0.155 4.787 4.640 -0.014 0.000 0.274 478 D C -2.694 173.575 176.300 -0.051 0.000 1.215 478 D CA -1.778 52.179 54.000 -0.071 0.000 0.810 478 D CB 0.826 41.597 40.800 -0.049 0.000 1.248 478 D HN 0.246 nan 8.370 nan 0.000 0.517 479 P HA 0.035 nan 4.420 nan 0.000 0.263 479 P C 0.240 177.675 177.300 0.226 0.000 1.195 479 P CA -0.013 63.116 63.100 0.048 0.000 0.762 479 P CB 0.049 31.742 31.700 -0.010 0.000 0.799 480 F N 1.581 121.458 119.950 -0.122 0.000 2.973 480 F HA -0.303 4.216 4.527 -0.014 0.000 0.299 480 F C 1.460 177.346 175.800 0.144 0.000 0.737 480 F CA 1.117 59.120 58.000 0.005 0.000 1.151 480 F CB -2.636 36.470 39.000 0.177 0.000 1.440 480 F HN 0.577 nan 8.300 nan 0.000 0.367 481 A N -1.598 121.347 122.820 0.207 0.000 2.847 481 A HA -0.302 4.010 4.320 -0.014 0.000 0.263 481 A C 1.362 179.116 177.584 0.283 0.000 1.391 481 A CA 1.684 53.882 52.037 0.269 0.000 0.866 481 A CB -1.468 17.737 19.000 0.342 0.000 1.057 481 A HN 0.431 nan 8.150 nan 0.000 0.673 482 M N -1.551 118.020 119.600 -0.047 0.000 2.313 482 M HA 0.143 4.615 4.480 -0.014 0.000 0.273 482 M C 1.637 177.372 176.300 -0.942 0.000 1.049 482 M CA 0.495 55.500 55.300 -0.491 0.000 1.004 482 M CB -0.398 31.595 32.600 -1.011 0.000 1.461 482 M HN 0.633 nan 8.290 nan 0.000 0.514 483 R N 1.823 122.021 120.500 -0.505 0.000 2.113 483 R HA -0.162 4.170 4.340 -0.014 0.000 0.244 483 R C -1.066 174.999 176.300 -0.391 0.000 1.142 483 R CA 1.895 57.805 56.100 -0.317 0.000 0.953 483 R CB -0.971 29.237 30.300 -0.152 0.000 0.860 483 R HN 0.179 nan 8.270 nan 0.000 0.438 484 P HA 0.016 nan 4.420 nan 0.000 0.245 484 P C -0.111 176.704 177.300 -0.809 0.000 1.212 484 P CA 0.875 63.487 63.100 -0.814 0.000 0.774 484 P CB 0.164 31.121 31.700 -1.239 0.000 0.999 485 F N -3.261 116.506 119.950 -0.306 0.000 2.798 485 F HA 0.312 4.831 4.527 -0.013 0.000 0.328 485 F C 0.607 176.251 175.800 -0.259 0.000 1.098 485 F CA -1.108 56.725 58.000 -0.279 0.000 1.172 485 F CB -0.621 38.194 39.000 -0.310 0.000 1.072 485 F HN -0.308 nan 8.300 nan 0.000 0.555 486 F N 1.003 120.926 119.950 -0.044 0.000 2.578 486 F HA 0.317 4.836 4.527 -0.013 0.000 0.381 486 F C 1.683 177.459 175.800 -0.041 0.000 1.069 486 F CA -0.123 57.800 58.000 -0.127 0.000 1.231 486 F CB 0.355 39.190 39.000 -0.275 0.000 1.086 486 F HN 0.091 nan 8.300 nan 0.000 0.564 487 G N 3.009 111.964 108.800 0.259 0.000 2.985 487 G HA2 0.137 4.089 3.960 -0.014 0.000 0.209 487 G HA3 0.137 4.089 3.960 -0.014 0.000 0.209 487 G C -0.506 174.602 174.900 0.347 0.000 1.165 487 G CA 0.486 45.739 45.100 0.254 0.000 0.776 487 G HN 0.675 nan 8.290 nan 0.000 0.541 488 Y N -3.075 117.302 120.300 0.129 0.000 2.818 488 Y HA 0.453 4.995 4.550 -0.014 0.000 0.341 488 Y C -0.683 175.241 175.900 0.039 0.000 1.283 488 Y CA -2.350 55.792 58.100 0.070 0.000 1.075 488 Y CB 0.077 38.560 38.460 0.038 0.000 1.370 488 Y HN -0.161 nan 8.280 nan 0.000 0.448 489 N N 1.788 120.511 118.700 0.038 0.000 2.236 489 N HA -0.147 4.585 4.740 -0.014 0.000 0.274 489 N C 0.554 175.887 175.510 -0.295 0.000 1.339 489 N CA 0.551 53.548 53.050 -0.088 0.000 0.845 489 N CB 0.030 38.531 38.487 0.022 0.000 1.091 489 N HN 0.788 nan 8.380 nan 0.000 0.489 490 F N 4.649 124.245 119.950 -0.591 0.000 2.171 490 F HA 0.004 4.523 4.527 -0.014 0.000 0.300 490 F C 2.027 177.613 175.800 -0.356 0.000 1.090 490 F CA 1.804 59.308 58.000 -0.827 0.000 1.293 490 F CB -0.659 37.719 39.000 -1.037 0.000 1.013 490 F HN 0.544 nan 8.300 nan 0.000 0.486 491 G N 0.864 109.419 108.800 -0.409 0.000 2.476 491 G HA2 -0.283 3.669 3.960 -0.014 0.000 0.218 491 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.218 491 G C 1.807 176.603 174.900 -0.173 0.000 1.164 491 G CA 0.873 45.771 45.100 -0.337 0.000 0.768 491 G HN 0.234 nan 8.290 nan 0.000 0.560 492 K N -0.248 120.127 120.400 -0.042 0.000 2.148 492 K HA -0.055 4.257 4.320 -0.014 0.000 0.204 492 K C 2.057 178.819 176.600 0.271 0.000 1.050 492 K CA 0.797 57.164 56.287 0.133 0.000 0.942 492 K CB -0.568 32.077 32.500 0.241 0.000 0.724 492 K HN 0.530 nan 8.250 nan 0.000 0.446 493 Y N 1.866 122.159 120.300 -0.012 0.000 2.145 493 Y HA -0.186 4.356 4.550 -0.014 0.000 0.286 493 Y C 2.013 177.979 175.900 0.110 0.000 1.145 493 Y CA 1.366 59.494 58.100 0.047 0.000 1.148 493 Y CB -0.350 37.924 38.460 -0.311 0.000 0.981 493 Y HN -0.103 nan 8.280 nan 0.000 0.507 494 L N -0.170 121.037 121.223 -0.026 0.000 2.046 494 L HA -0.222 4.110 4.340 -0.014 0.000 0.208 494 L C 2.833 179.756 176.870 0.088 0.000 1.077 494 L CA 1.225 56.017 54.840 -0.079 0.000 0.747 494 L CB -1.018 40.868 42.059 -0.289 0.000 0.896 494 L HN 0.355 nan 8.230 nan 0.000 0.432 495 A N -0.739 122.135 122.820 0.089 0.000 1.940 495 A HA -0.308 4.004 4.320 -0.014 0.000 0.219 495 A C 2.105 179.816 177.584 0.212 0.000 1.176 495 A CA 2.027 54.151 52.037 0.146 0.000 0.631 495 A CB -0.809 18.260 19.000 0.116 0.000 0.814 495 A HN 0.510 nan 8.150 nan 0.000 0.446 496 H N -2.091 117.048 119.070 0.115 0.000 2.321 496 H HA -0.182 4.366 4.556 -0.014 0.000 0.300 496 H C 1.769 177.160 175.328 0.105 0.000 1.087 496 H CA 2.137 58.234 56.048 0.082 0.000 1.319 496 H CB -0.425 29.373 29.762 0.060 0.000 1.379 496 H HN 0.619 nan 8.280 nan 0.000 0.501 497 W N 0.600 121.858 121.300 -0.070 0.000 2.318 497 W HA -0.177 4.475 4.660 -0.015 0.000 0.313 497 W C 2.541 179.242 176.519 0.303 0.000 1.221 497 W CA 1.630 59.002 57.345 0.046 0.000 1.266 497 W CB -0.608 28.818 29.460 -0.057 0.000 1.150 497 W HN 0.203 nan 8.180 nan 0.000 0.496 498 L N 0.098 121.589 121.223 0.447 0.000 2.083 498 L HA -0.253 4.079 4.340 -0.014 0.000 0.209 498 L C 2.695 179.737 176.870 0.285 0.000 1.083 498 L CA 1.685 56.779 54.840 0.424 0.000 0.752 498 L CB -1.242 40.992 42.059 0.291 0.000 0.899 498 L HN 0.028 nan 8.230 nan 0.000 0.433 499 S N -0.698 115.117 115.700 0.191 0.000 2.442 499 S HA -0.201 4.261 4.470 -0.014 0.000 0.236 499 S C 2.017 176.590 174.600 -0.044 0.000 1.007 499 S CA 0.848 59.122 58.200 0.122 0.000 0.965 499 S CB -0.264 63.002 63.200 0.109 0.000 0.773 499 S HN 0.256 nan 8.310 nan 0.000 0.504 500 M N 1.934 121.482 119.600 -0.086 0.000 2.202 500 M HA 0.018 4.490 4.480 -0.014 0.000 0.262 500 M C 2.562 178.518 176.300 -0.573 0.000 1.063 500 M CA 1.440 56.555 55.300 -0.308 0.000 1.097 500 M CB -2.015 30.480 32.600 -0.174 0.000 1.382 500 M HN 0.585 nan 8.290 nan 0.000 0.413 501 A N -0.723 121.759 122.820 -0.563 0.000 2.015 501 A HA -0.155 4.157 4.320 -0.014 0.000 0.219 501 A C 1.667 178.933 177.584 -0.531 0.000 1.163 501 A CA 1.259 52.904 52.037 -0.653 0.000 0.646 501 A CB -0.827 17.873 19.000 -0.500 0.000 0.806 501 A HN 0.555 nan 8.150 nan 0.000 0.448 502 H N -1.278 117.697 119.070 -0.158 0.000 2.551 502 H HA 0.168 4.716 4.556 -0.013 0.000 0.271 502 H C 0.671 175.907 175.328 -0.154 0.000 0.984 502 H CA -0.069 55.907 56.048 -0.119 0.000 1.164 502 H CB -0.112 29.615 29.762 -0.058 0.000 1.437 502 H HN 0.400 nan 8.280 nan 0.000 0.550 503 R N 2.502 122.897 120.500 -0.175 0.000 2.491 503 R HA 0.107 4.439 4.340 -0.014 0.000 0.283 503 R C -2.377 173.795 176.300 -0.213 0.000 1.072 503 R CA -1.487 54.483 56.100 -0.216 0.000 1.048 503 R CB 0.277 30.346 30.300 -0.385 0.000 0.983 503 R HN -0.032 nan 8.270 nan 0.000 0.450 504 P HA 0.015 nan 4.420 nan 0.000 0.262 504 P C -0.452 176.763 177.300 -0.141 0.000 1.199 504 P CA 0.742 63.773 63.100 -0.114 0.000 0.763 504 P CB 1.050 32.706 31.700 -0.072 0.000 0.790 505 A N 2.963 125.702 122.820 -0.136 0.000 3.396 505 A HA -0.141 4.171 4.320 -0.014 0.000 0.267 505 A C 0.949 178.434 177.584 -0.165 0.000 1.139 505 A CA 0.663 52.630 52.037 -0.118 0.000 1.115 505 A CB -2.388 16.570 19.000 -0.070 0.000 1.133 505 A HN 0.774 nan 8.150 nan 0.000 0.920 506 A N 0.182 122.812 122.820 -0.317 0.000 2.548 506 A HA 0.414 4.726 4.320 -0.014 0.000 0.247 506 A C 0.523 177.930 177.584 -0.296 0.000 1.067 506 A CA 0.992 52.711 52.037 -0.529 0.000 0.757 506 A CB -0.113 18.201 19.000 -1.144 0.000 0.996 506 A HN 0.518 nan 8.150 nan 0.000 0.504 507 K N 3.507 123.875 120.400 -0.053 0.000 2.206 507 K HA 0.301 4.612 4.320 -0.014 0.000 0.268 507 K C -0.852 175.809 176.600 0.102 0.000 1.111 507 K CA 0.054 56.355 56.287 0.024 0.000 0.955 507 K CB 0.330 32.874 32.500 0.072 0.000 1.406 507 K HN 0.642 nan 8.250 nan 0.000 0.427 508 L N 4.885 126.068 121.223 -0.067 0.000 2.462 508 L HA 0.132 4.464 4.340 -0.014 0.000 0.272 508 L C -1.857 175.089 176.870 0.126 0.000 1.166 508 L CA -1.839 52.939 54.840 -0.103 0.000 0.880 508 L CB -0.347 41.478 42.059 -0.391 0.000 1.142 508 L HN 0.281 nan 8.230 nan 0.000 0.473 509 P HA 0.157 nan 4.420 nan 0.000 0.274 509 P C -0.658 176.807 177.300 0.274 0.000 1.237 509 P CA -0.640 62.611 63.100 0.251 0.000 0.793 509 P CB 0.615 32.479 31.700 0.273 0.000 0.977 510 K N 1.216 121.696 120.400 0.133 0.000 2.382 510 K HA 0.271 4.583 4.320 -0.014 0.000 0.275 510 K C -0.189 176.317 176.600 -0.158 0.000 1.009 510 K CA -0.032 56.222 56.287 -0.054 0.000 0.970 510 K CB 0.012 32.399 32.500 -0.188 0.000 0.934 510 K HN 0.394 nan 8.250 nan 0.000 0.479 511 I N 4.668 125.082 120.570 -0.261 0.000 2.354 511 I HA 0.294 4.456 4.170 -0.014 0.000 0.292 511 I C -0.758 175.113 176.117 -0.410 0.000 0.989 511 I CA -0.626 60.552 61.300 -0.204 0.000 1.188 511 I CB 0.778 38.768 38.000 -0.017 0.000 1.342 511 I HN 0.411 nan 8.210 nan 0.000 0.457 512 F N 4.062 124.036 119.950 0.039 0.000 2.579 512 F HA 0.508 5.028 4.527 -0.011 0.000 0.324 512 F C 0.127 175.897 175.800 -0.051 0.000 1.058 512 F CA -0.714 57.310 58.000 0.041 0.000 0.944 512 F CB 1.402 40.457 39.000 0.092 0.000 1.245 512 F HN 0.373 nan 8.300 nan 0.000 0.477 513 H N 1.323 120.299 119.070 -0.157 0.000 2.600 513 H HA 0.700 5.248 4.556 -0.013 0.000 0.357 513 H C -1.560 173.573 175.328 -0.326 0.000 1.106 513 H CA -0.649 55.200 56.048 -0.332 0.000 1.193 513 H CB 1.995 31.296 29.762 -0.767 0.000 1.594 513 H HN 0.579 nan 8.280 nan 0.000 0.526 514 V N 2.751 122.316 119.914 -0.582 0.000 2.960 514 V HA 0.542 4.654 4.120 -0.014 0.000 0.315 514 V C -0.577 175.091 176.094 -0.711 0.000 1.087 514 V CA -0.978 60.930 62.300 -0.654 0.000 0.982 514 V CB 1.988 33.184 31.823 -1.045 0.000 1.039 514 V HN 0.771 nan 8.190 nan 0.000 0.437 515 N N 1.590 119.915 118.700 -0.625 0.000 2.581 515 N HA 0.412 5.144 4.740 -0.014 0.000 0.279 515 N C -0.422 174.911 175.510 -0.295 0.000 1.124 515 N CA -0.674 52.153 53.050 -0.371 0.000 0.833 515 N CB 1.087 39.523 38.487 -0.085 0.000 1.338 515 N HN 0.912 nan 8.380 nan 0.000 0.533 516 W N 1.882 123.038 121.300 -0.240 0.000 2.905 516 W HA 0.213 4.867 4.660 -0.011 0.000 0.251 516 W C 0.243 176.443 176.519 -0.530 0.000 1.305 516 W CA -0.323 56.709 57.345 -0.521 0.000 1.465 516 W CB 0.174 29.075 29.460 -0.931 0.000 1.122 516 W HN 0.426 nan 8.180 nan 0.000 0.659 517 F N 0.186 120.234 119.950 0.163 0.000 2.668 517 F HA 0.290 4.809 4.527 -0.012 0.000 0.301 517 F C 1.244 177.200 175.800 0.260 0.000 1.106 517 F CA -0.639 57.544 58.000 0.305 0.000 1.289 517 F CB -0.294 38.835 39.000 0.215 0.000 1.006 517 F HN -0.382 nan 8.300 nan 0.000 0.535 518 R N 2.106 122.748 120.500 0.237 0.000 2.491 518 R HA 0.271 4.602 4.340 -0.014 0.000 0.283 518 R C -0.423 175.915 176.300 0.063 0.000 1.072 518 R CA 0.210 56.358 56.100 0.080 0.000 1.048 518 R CB 0.573 30.857 30.300 -0.027 0.000 0.983 518 R HN 0.145 nan 8.270 nan 0.000 0.450 519 K N 2.162 122.528 120.400 -0.057 0.000 2.328 519 K HA 0.177 4.489 4.320 -0.014 0.000 0.246 519 K C -0.789 175.752 176.600 -0.099 0.000 0.955 519 K CA -1.048 55.158 56.287 -0.135 0.000 0.817 519 K CB 1.486 33.823 32.500 -0.271 0.000 1.208 519 K HN 0.662 nan 8.250 nan 0.000 0.432 520 D N 0.715 121.066 120.400 -0.083 0.000 2.414 520 D HA -0.037 4.595 4.640 -0.014 0.000 0.259 520 D C 0.580 176.838 176.300 -0.071 0.000 1.269 520 D CA -0.291 53.673 54.000 -0.061 0.000 1.028 520 D CB 0.521 41.299 40.800 -0.036 0.000 1.093 520 D HN 0.553 nan 8.370 nan 0.000 0.545 521 K N -0.948 119.421 120.400 -0.052 0.000 2.515 521 K HA -0.039 4.273 4.320 -0.014 0.000 0.196 521 K C 0.255 176.826 176.600 -0.048 0.000 1.038 521 K CA 0.808 57.066 56.287 -0.048 0.000 0.967 521 K CB -0.511 31.970 32.500 -0.033 0.000 0.780 521 K HN 0.264 nan 8.250 nan 0.000 0.483 522 N N 0.050 118.718 118.700 -0.053 0.000 2.214 522 N HA 0.131 4.863 4.740 -0.014 0.000 0.214 522 N C 0.307 175.773 175.510 -0.073 0.000 1.132 522 N CA 0.311 53.331 53.050 -0.050 0.000 0.856 522 N CB 1.404 39.870 38.487 -0.035 0.000 1.020 522 N HN 0.415 nan 8.380 nan 0.000 0.509 523 G N 1.099 109.834 108.800 -0.109 0.000 2.179 523 G HA2 -0.348 3.604 3.960 -0.014 0.000 0.260 523 G HA3 -0.348 3.604 3.960 -0.014 0.000 0.260 523 G C 0.167 174.917 174.900 -0.250 0.000 0.977 523 G CA 0.018 45.014 45.100 -0.173 0.000 0.641 523 G HN 0.362 nan 8.290 nan 0.000 0.533 524 K N 0.340 120.643 120.400 -0.160 0.000 2.322 524 K HA 0.480 4.792 4.320 -0.014 0.000 0.283 524 K C 0.020 176.538 176.600 -0.137 0.000 1.042 524 K CA -0.757 55.462 56.287 -0.114 0.000 0.958 524 K CB 0.048 32.532 32.500 -0.026 0.000 0.984 524 K HN -0.028 nan 8.250 nan 0.000 0.473 525 F N 4.140 124.092 119.950 0.003 0.000 2.572 525 F HA -0.013 4.506 4.527 -0.012 0.000 0.370 525 F C 1.355 177.157 175.800 0.004 0.000 1.103 525 F CA 0.136 58.137 58.000 0.001 0.000 1.286 525 F CB 0.398 39.385 39.000 -0.022 0.000 1.105 525 F HN 0.489 nan 8.300 nan 0.000 0.583 526 L N 2.768 124.122 121.223 0.219 0.000 2.375 526 L HA 0.002 4.334 4.340 -0.014 0.000 0.215 526 L C 0.279 177.294 176.870 0.241 0.000 1.108 526 L CA 0.380 55.316 54.840 0.161 0.000 0.830 526 L CB 0.097 42.215 42.059 0.098 0.000 0.959 526 L HN 0.561 nan 8.230 nan 0.000 0.457 527 W N 2.091 123.384 121.300 -0.012 0.000 2.532 527 W HA 0.262 4.913 4.660 -0.015 0.000 0.321 527 W C -1.838 174.576 176.519 -0.176 0.000 1.037 527 W CA -1.771 55.517 57.345 -0.094 0.000 1.220 527 W CB 2.014 31.409 29.460 -0.108 0.000 1.361 527 W HN -0.161 nan 8.180 nan 0.000 0.468 528 P HA -0.043 nan 4.420 nan 0.000 0.218 528 P C 0.976 177.829 177.300 -0.744 0.000 1.149 528 P CA 1.959 64.688 63.100 -0.617 0.000 0.817 528 P CB 0.488 31.816 31.700 -0.620 0.000 0.785 529 G N -0.560 107.596 108.800 -1.072 0.000 2.601 529 G HA2 -0.254 3.698 3.960 -0.014 0.000 0.252 529 G HA3 -0.254 3.698 3.960 -0.014 0.000 0.252 529 G C 0.075 174.549 174.900 -0.709 0.000 1.294 529 G CA -0.152 44.418 45.100 -0.884 0.000 0.912 529 G HN 0.150 nan 8.290 nan 0.000 0.574 530 F N -1.816 117.830 119.950 -0.507 0.000 3.078 530 F HA -0.287 4.231 4.527 -0.015 0.000 0.250 530 F C 2.685 178.278 175.800 -0.345 0.000 1.463 530 F CA 2.739 60.513 58.000 -0.376 0.000 1.788 530 F CB -1.737 37.095 39.000 -0.280 0.000 0.886 530 F HN 1.688 nan 8.300 nan 0.000 0.305 531 G N -0.183 108.604 108.800 -0.022 0.000 2.501 531 G HA2 -0.143 3.809 3.960 -0.014 0.000 0.220 531 G HA3 -0.143 3.809 3.960 -0.014 0.000 0.220 531 G C 1.102 175.911 174.900 -0.152 0.000 1.114 531 G CA 1.104 46.148 45.100 -0.093 0.000 0.757 531 G HN 0.573 nan 8.290 nan 0.000 0.559 532 E N 1.112 121.174 120.200 -0.230 0.000 2.418 532 E HA -0.040 4.302 4.350 -0.014 0.000 0.197 532 E C 1.643 178.179 176.600 -0.106 0.000 1.026 532 E CA 0.119 56.352 56.400 -0.279 0.000 0.862 532 E CB -0.172 29.182 29.700 -0.577 0.000 0.799 532 E HN 0.324 nan 8.360 nan 0.000 0.518 533 N N 1.074 119.661 118.700 -0.189 0.000 2.520 533 N HA -0.101 4.631 4.740 -0.014 0.000 0.185 533 N C 1.727 177.175 175.510 -0.103 0.000 1.068 533 N CA 0.943 53.858 53.050 -0.226 0.000 0.911 533 N CB -0.203 37.789 38.487 -0.825 0.000 0.961 533 N HN 0.184 nan 8.380 nan 0.000 0.446 534 S N 0.512 116.135 115.700 -0.127 0.000 2.442 534 S HA -0.049 4.413 4.470 -0.014 0.000 0.236 534 S C 1.828 176.254 174.600 -0.291 0.000 1.007 534 S CA 0.475 58.554 58.200 -0.202 0.000 0.965 534 S CB -0.086 62.978 63.200 -0.226 0.000 0.773 534 S HN 0.250 nan 8.310 nan 0.000 0.504 535 R N 0.547 120.979 120.500 -0.115 0.000 2.092 535 R HA 0.093 4.425 4.340 -0.014 0.000 0.231 535 R C 2.261 178.571 176.300 0.017 0.000 1.119 535 R CA 1.261 57.332 56.100 -0.049 0.000 0.970 535 R CB -0.664 29.728 30.300 0.153 0.000 0.864 535 R HN 0.332 nan 8.270 nan 0.000 0.440 536 V N 1.501 121.465 119.914 0.083 0.000 2.358 536 V HA -0.188 3.924 4.120 -0.014 0.000 0.246 536 V C 2.228 178.385 176.094 0.105 0.000 1.047 536 V CA 1.554 63.921 62.300 0.112 0.000 1.035 536 V CB -0.381 31.550 31.823 0.180 0.000 0.658 536 V HN 0.287 nan 8.190 nan 0.000 0.452 537 L N -0.010 121.227 121.223 0.023 0.000 2.131 537 L HA -0.205 4.127 4.340 -0.014 0.000 0.210 537 L C 2.547 179.387 176.870 -0.050 0.000 1.092 537 L CA 1.977 56.812 54.840 -0.008 0.000 0.759 537 L CB -0.684 41.376 42.059 0.003 0.000 0.903 537 L HN 0.484 nan 8.230 nan 0.000 0.435 538 E N 0.098 120.130 120.200 -0.280 0.000 2.058 538 E HA -0.297 4.044 4.350 -0.014 0.000 0.194 538 E C 2.139 178.802 176.600 0.105 0.000 0.997 538 E CA 1.716 57.921 56.400 -0.325 0.000 0.801 538 E CB -0.277 29.061 29.700 -0.604 0.000 0.746 538 E HN 0.458 nan 8.360 nan 0.000 0.450 539 W N 1.029 122.302 121.300 -0.046 0.000 2.335 539 W HA -0.189 4.461 4.660 -0.016 0.000 0.311 539 W C 2.129 178.664 176.519 0.026 0.000 1.213 539 W CA 2.098 59.453 57.345 0.018 0.000 1.274 539 W CB -0.221 29.240 29.460 0.002 0.000 1.148 539 W HN 0.084 nan 8.180 nan 0.000 0.498 540 M N -0.951 118.614 119.600 -0.059 0.000 2.080 540 M HA -0.213 4.259 4.480 -0.014 0.000 0.260 540 M C 2.170 178.391 176.300 -0.132 0.000 1.068 540 M CA 1.942 56.955 55.300 -0.479 0.000 1.109 540 M CB -1.162 30.964 32.600 -0.790 0.000 1.342 540 M HN 0.046 nan 8.290 nan 0.000 0.405 541 F N 1.046 120.950 119.950 -0.077 0.000 2.095 541 F HA -0.135 4.389 4.527 -0.005 0.000 0.298 541 F C 2.294 178.107 175.800 0.021 0.000 1.104 541 F CA 1.941 59.975 58.000 0.057 0.000 1.232 541 F CB -0.846 38.296 39.000 0.237 0.000 0.987 541 F HN 0.090 nan 8.300 nan 0.000 0.475 542 G N -0.049 108.917 108.800 0.277 0.000 2.408 542 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.217 542 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.217 542 G C 1.859 176.722 174.900 -0.061 0.000 1.150 542 G CA 0.376 45.553 45.100 0.128 0.000 0.776 542 G HN 0.147 nan 8.290 nan 0.000 0.542 543 R N 0.249 120.609 120.500 -0.234 0.000 2.081 543 R HA 0.075 4.407 4.340 -0.014 0.000 0.235 543 R C 2.603 178.852 176.300 -0.085 0.000 1.131 543 R CA 0.653 56.599 56.100 -0.255 0.000 0.960 543 R CB -0.857 29.174 30.300 -0.447 0.000 0.856 543 R HN 0.446 nan 8.270 nan 0.000 0.436 544 I N 1.257 121.820 120.570 -0.011 0.000 2.264 544 I HA -0.252 3.910 4.170 -0.014 0.000 0.248 544 I C 2.064 178.145 176.117 -0.061 0.000 1.111 544 I CA 1.305 62.594 61.300 -0.019 0.000 1.382 544 I CB -0.228 37.739 38.000 -0.054 0.000 1.060 544 I HN 0.094 nan 8.210 nan 0.000 0.418 545 E N 0.437 120.599 120.200 -0.064 0.000 2.274 545 E HA -0.078 4.263 4.350 -0.014 0.000 0.194 545 E C 1.619 178.208 176.600 -0.018 0.000 0.996 545 E CA 1.017 57.400 56.400 -0.029 0.000 0.840 545 E CB 0.013 29.737 29.700 0.041 0.000 0.772 545 E HN 0.620 nan 8.360 nan 0.000 0.491 546 G N 1.601 110.380 108.800 -0.036 0.000 2.154 546 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.186 546 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.186 546 G C -0.180 174.696 174.900 -0.039 0.000 1.000 546 G CA -0.156 44.920 45.100 -0.040 0.000 0.664 546 G HN 0.235 nan 8.290 nan 0.000 0.513 547 E N 0.381 120.557 120.200 -0.041 0.000 2.392 547 E HA 0.300 4.642 4.350 -0.014 0.000 0.264 547 E C -0.205 176.371 176.600 -0.040 0.000 1.024 547 E CA -0.222 56.163 56.400 -0.024 0.000 0.903 547 E CB 0.745 30.442 29.700 -0.006 0.000 0.963 547 E HN 0.136 nan 8.360 nan 0.000 0.432 548 D N 1.580 121.978 120.400 -0.003 0.000 2.994 548 D HA 0.008 4.640 4.640 -0.014 0.000 0.240 548 D C 0.094 176.428 176.300 0.058 0.000 1.195 548 D CA -0.020 53.987 54.000 0.011 0.000 0.957 548 D CB -0.308 40.505 40.800 0.021 0.000 1.105 548 D HN 0.283 nan 8.370 nan 0.000 0.477 549 S N -0.774 114.971 115.700 0.075 0.000 2.593 549 S HA 0.528 4.990 4.470 -0.014 0.000 0.236 549 S C 0.575 175.419 174.600 0.406 0.000 0.991 549 S CA -0.585 57.742 58.200 0.211 0.000 0.963 549 S CB 0.640 63.963 63.200 0.205 0.000 0.865 549 S HN 0.271 nan 8.310 nan 0.000 0.488 550 A N 1.609 124.604 122.820 0.291 0.000 2.340 550 A HA 0.762 5.073 4.320 -0.014 0.000 0.331 550 A C -0.423 177.359 177.584 0.330 0.000 1.140 550 A CA -0.808 51.486 52.037 0.428 0.000 0.801 550 A CB 1.345 20.550 19.000 0.341 0.000 1.234 550 A HN 0.392 nan 8.150 nan 0.000 0.469 551 K N 2.792 123.398 120.400 0.343 0.000 2.292 551 K HA 0.526 4.838 4.320 -0.014 0.000 0.257 551 K C -1.223 175.533 176.600 0.260 0.000 0.940 551 K CA -0.598 55.836 56.287 0.244 0.000 0.811 551 K CB 1.216 33.778 32.500 0.105 0.000 1.120 551 K HN 0.711 nan 8.250 nan 0.000 0.428 552 L N 4.718 126.039 121.223 0.165 0.000 2.367 552 L HA 0.214 4.546 4.340 -0.014 0.000 0.275 552 L C -0.058 176.734 176.870 -0.130 0.000 1.129 552 L CA 0.413 55.178 54.840 -0.126 0.000 0.839 552 L CB 0.974 42.954 42.059 -0.130 0.000 1.133 552 L HN 1.008 nan 8.230 nan 0.000 0.453 553 T N 1.028 115.456 114.554 -0.209 0.000 2.888 553 T HA 0.479 4.821 4.350 -0.014 0.000 0.288 553 T C -2.125 172.409 174.700 -0.277 0.000 1.063 553 T CA -1.551 60.430 62.100 -0.200 0.000 1.010 553 T CB 1.724 70.482 68.868 -0.184 0.000 1.214 553 T HN 0.307 nan 8.240 nan 0.000 0.533 554 P HA 0.038 nan 4.420 nan 0.000 0.221 554 P C 1.369 178.415 177.300 -0.423 0.000 1.145 554 P CA 0.838 63.747 63.100 -0.319 0.000 0.795 554 P CB -0.260 31.268 31.700 -0.287 0.000 0.775 555 I N -6.348 113.894 120.570 -0.546 0.000 3.860 555 I HA 0.468 4.629 4.170 -0.014 0.000 0.319 555 I C 0.826 176.709 176.117 -0.391 0.000 1.279 555 I CA 0.081 60.981 61.300 -0.667 0.000 1.220 555 I CB 0.124 37.369 38.000 -1.259 0.000 1.027 555 I HN -0.058 nan 8.210 nan 0.000 0.428 556 G N 0.447 109.076 108.800 -0.285 0.000 2.346 556 G HA2 0.015 3.967 3.960 -0.014 0.000 0.294 556 G HA3 0.015 3.967 3.960 -0.014 0.000 0.294 556 G C -1.505 173.330 174.900 -0.109 0.000 1.294 556 G CA -0.950 44.101 45.100 -0.082 0.000 0.962 556 G HN 0.140 nan 8.290 nan 0.000 0.508 557 Y N 0.043 120.499 120.300 0.261 0.000 2.359 557 Y HA 0.458 5.001 4.550 -0.013 0.000 0.330 557 Y C 1.293 177.418 175.900 0.375 0.000 1.143 557 Y CA 0.370 58.650 58.100 0.299 0.000 1.318 557 Y CB 1.391 40.064 38.460 0.355 0.000 1.234 557 Y HN 0.712 nan 8.280 nan 0.000 0.522 558 V N 0.834 120.965 119.914 0.361 0.000 3.046 558 V HA 0.688 4.800 4.120 -0.014 0.000 0.316 558 V C -2.924 173.112 176.094 -0.098 0.000 1.104 558 V CA -3.625 58.717 62.300 0.070 0.000 1.006 558 V CB 1.863 33.688 31.823 0.004 0.000 1.058 558 V HN 0.439 nan 8.190 nan 0.000 0.440 559 P HA 0.151 nan 4.420 nan 0.000 0.264 559 P C -0.405 176.722 177.300 -0.289 0.000 1.183 559 P CA 0.207 62.916 63.100 -0.652 0.000 0.763 559 P CB 0.208 31.197 31.700 -1.185 0.000 0.807 560 K N 2.020 122.413 120.400 -0.012 0.000 2.286 560 K HA 0.021 4.333 4.320 -0.014 0.000 0.256 560 K C 0.410 176.949 176.600 -0.102 0.000 0.999 560 K CA -0.035 56.241 56.287 -0.018 0.000 0.908 560 K CB 0.193 32.735 32.500 0.071 0.000 0.981 560 K HN 0.470 nan 8.250 nan 0.000 0.500 561 E N 1.610 121.767 120.200 -0.072 0.000 2.452 561 E HA -0.153 4.189 4.350 -0.014 0.000 0.261 561 E C -0.462 176.122 176.600 -0.027 0.000 0.987 561 E CA 0.495 56.858 56.400 -0.063 0.000 0.926 561 E CB 0.234 29.917 29.700 -0.028 0.000 0.934 561 E HN 0.510 nan 8.360 nan 0.000 0.452 562 D N 0.934 121.319 120.400 -0.026 0.000 2.946 562 D HA -0.288 4.344 4.640 -0.014 0.000 0.202 562 D C 0.910 177.228 176.300 0.030 0.000 1.068 562 D CA 1.220 55.225 54.000 0.009 0.000 1.011 562 D CB -1.211 39.602 40.800 0.022 0.000 1.105 562 D HN 0.531 nan 8.370 nan 0.000 0.425 563 A N -0.214 122.619 122.820 0.022 0.000 1.929 563 A HA 0.048 4.360 4.320 -0.014 0.000 0.216 563 A C 1.128 178.782 177.584 0.116 0.000 1.176 563 A CA 0.613 52.711 52.037 0.101 0.000 0.628 563 A CB 0.049 19.149 19.000 0.166 0.000 0.816 563 A HN 0.187 nan 8.150 nan 0.000 0.444 564 L N 1.082 122.310 121.223 0.009 0.000 2.367 564 L HA 0.177 4.509 4.340 -0.014 0.000 0.275 564 L C 0.274 177.188 176.870 0.074 0.000 1.129 564 L CA -0.237 54.625 54.840 0.037 0.000 0.839 564 L CB 0.211 42.255 42.059 -0.024 0.000 1.133 564 L HN 0.284 nan 8.230 nan 0.000 0.453 565 N N 4.525 123.277 118.700 0.087 0.000 2.400 565 N HA 0.061 4.793 4.740 -0.014 0.000 0.267 565 N C 0.119 175.681 175.510 0.086 0.000 1.208 565 N CA 0.319 53.412 53.050 0.072 0.000 0.951 565 N CB 0.252 38.769 38.487 0.049 0.000 1.227 565 N HN 0.583 nan 8.380 nan 0.000 0.488 566 L N 1.997 123.271 121.223 0.084 0.000 2.906 566 L HA 0.253 4.585 4.340 -0.014 0.000 0.255 566 L C 1.030 177.926 176.870 0.044 0.000 1.166 566 L CA -0.195 54.703 54.840 0.096 0.000 0.977 566 L CB 0.126 42.264 42.059 0.132 0.000 1.313 566 L HN 0.304 nan 8.230 nan 0.000 0.549 567 K N 0.701 121.120 120.400 0.031 0.000 2.401 567 K HA 0.293 4.605 4.320 -0.014 0.000 0.278 567 K C 1.126 177.722 176.600 -0.007 0.000 1.018 567 K CA 1.028 57.323 56.287 0.015 0.000 0.981 567 K CB 0.707 33.218 32.500 0.019 0.000 0.933 567 K HN 0.191 nan 8.250 nan 0.000 0.477 568 G N 2.785 111.576 108.800 -0.014 0.000 2.258 568 G HA2 -0.263 3.689 3.960 -0.014 0.000 0.233 568 G HA3 -0.263 3.689 3.960 -0.014 0.000 0.233 568 G C 0.692 175.561 174.900 -0.052 0.000 1.006 568 G CA 0.298 45.378 45.100 -0.032 0.000 0.620 568 G HN 0.554 nan 8.290 nan 0.000 0.511 569 L N -0.071 121.117 121.223 -0.058 0.000 2.185 569 L HA 0.440 4.772 4.340 -0.014 0.000 0.198 569 L C 2.797 179.642 176.870 -0.042 0.000 1.079 569 L CA 1.365 56.155 54.840 -0.083 0.000 0.780 569 L CB -0.866 41.118 42.059 -0.124 0.000 0.955 569 L HN 1.046 nan 8.230 nan 0.000 0.462 570 G N -0.025 108.768 108.800 -0.012 0.000 4.236 570 G HA2 -0.394 3.558 3.960 -0.014 0.000 0.222 570 G HA3 -0.394 3.558 3.960 -0.014 0.000 0.222 570 G C 0.790 175.699 174.900 0.014 0.000 1.354 570 G CA 0.596 45.699 45.100 0.005 0.000 0.966 570 G HN 0.388 nan 8.290 nan 0.000 0.624 571 D N 2.258 122.658 120.400 0.001 0.000 2.494 571 D HA 0.252 4.884 4.640 -0.014 0.000 0.249 571 D C 1.114 177.427 176.300 0.023 0.000 1.223 571 D CA 0.786 54.792 54.000 0.009 0.000 0.865 571 D CB -0.441 40.358 40.800 -0.002 0.000 0.974 571 D HN 0.584 nan 8.370 nan 0.000 0.491 572 V N 0.102 120.044 119.914 0.046 0.000 2.432 572 V HA 0.293 4.405 4.120 -0.014 0.000 0.275 572 V C 0.416 176.574 176.094 0.108 0.000 1.043 572 V CA -1.165 61.194 62.300 0.098 0.000 0.925 572 V CB 1.460 33.385 31.823 0.169 0.000 0.985 572 V HN -0.078 nan 8.190 nan 0.000 0.466 573 N N 3.952 122.714 118.700 0.103 0.000 2.555 573 N HA 0.165 4.897 4.740 -0.014 0.000 0.244 573 N C 0.908 176.488 175.510 0.117 0.000 1.114 573 N CA 0.122 53.224 53.050 0.088 0.000 0.963 573 N CB 1.396 39.919 38.487 0.059 0.000 1.276 573 N HN 0.802 nan 8.380 nan 0.000 0.510 574 V N 1.782 121.783 119.914 0.146 0.000 2.548 574 V HA -0.118 3.994 4.120 -0.014 0.000 0.249 574 V C 1.940 178.167 176.094 0.222 0.000 1.055 574 V CA 1.625 64.064 62.300 0.231 0.000 1.065 574 V CB -0.550 31.395 31.823 0.203 0.000 0.681 574 V HN 0.668 nan 8.190 nan 0.000 0.462 575 E N 0.980 121.256 120.200 0.127 0.000 2.106 575 E HA -0.307 4.035 4.350 -0.014 0.000 0.192 575 E C 2.100 178.748 176.600 0.080 0.000 0.984 575 E CA 1.861 58.320 56.400 0.098 0.000 0.806 575 E CB -0.333 29.403 29.700 0.061 0.000 0.750 575 E HN 0.772 nan 8.360 nan 0.000 0.458 576 E N 0.695 120.929 120.200 0.057 0.000 2.112 576 E HA -0.020 4.322 4.350 -0.014 0.000 0.190 576 E C 2.368 178.957 176.600 -0.020 0.000 0.979 576 E CA 0.235 56.645 56.400 0.017 0.000 0.814 576 E CB 0.066 29.772 29.700 0.010 0.000 0.762 576 E HN 0.251 nan 8.360 nan 0.000 0.460 577 L N -0.344 120.865 121.223 -0.024 0.000 2.042 577 L HA -0.166 4.166 4.340 -0.014 0.000 0.210 577 L C 1.448 178.089 176.870 -0.381 0.000 1.076 577 L CA 1.217 55.933 54.840 -0.207 0.000 0.749 577 L CB -0.057 41.858 42.059 -0.241 0.000 0.893 577 L HN 0.210 nan 8.230 nan 0.000 0.432 578 F N -0.897 119.033 119.950 -0.034 0.000 2.678 578 F HA 0.254 4.772 4.527 -0.015 0.000 0.305 578 F C 1.527 177.315 175.800 -0.019 0.000 1.090 578 F CA -0.471 57.505 58.000 -0.040 0.000 1.272 578 F CB -0.228 38.732 39.000 -0.067 0.000 1.060 578 F HN -0.117 nan 8.300 nan 0.000 0.576 579 G N 1.730 110.592 108.800 0.104 0.000 2.353 579 G HA2 0.306 4.258 3.960 -0.014 0.000 0.239 579 G HA3 0.306 4.258 3.960 -0.014 0.000 0.239 579 G C -0.405 174.544 174.900 0.081 0.000 1.295 579 G CA -0.074 45.069 45.100 0.072 0.000 0.884 579 G HN 0.210 nan 8.290 nan 0.000 0.537 580 I N 1.508 122.135 120.570 0.096 0.000 2.410 580 I HA 0.221 4.383 4.170 -0.014 0.000 0.286 580 I C 0.273 176.504 176.117 0.190 0.000 1.009 580 I CA -0.453 60.944 61.300 0.162 0.000 1.111 580 I CB 2.003 40.011 38.000 0.013 0.000 1.262 580 I HN 0.461 nan 8.210 nan 0.000 0.443 581 S N 5.495 121.384 115.700 0.316 0.000 2.480 581 S HA 0.241 4.703 4.470 -0.014 0.000 0.286 581 S C 1.014 175.824 174.600 0.351 0.000 1.180 581 S CA -0.562 57.792 58.200 0.258 0.000 1.075 581 S CB 1.260 64.578 63.200 0.196 0.000 0.996 581 S HN 0.745 nan 8.310 nan 0.000 0.487 582 K N 3.095 123.620 120.400 0.208 0.000 2.057 582 K HA -0.133 4.178 4.320 -0.014 0.000 0.207 582 K C 1.287 177.994 176.600 0.178 0.000 1.049 582 K CA 1.839 58.234 56.287 0.179 0.000 0.931 582 K CB -0.146 32.411 32.500 0.095 0.000 0.714 582 K HN 0.640 nan 8.250 nan 0.000 0.440 583 E N 0.228 120.513 120.200 0.142 0.000 2.058 583 E HA -0.189 4.153 4.350 -0.014 0.000 0.194 583 E C 1.620 178.276 176.600 0.092 0.000 0.997 583 E CA 1.456 57.915 56.400 0.098 0.000 0.801 583 E CB -0.403 29.345 29.700 0.081 0.000 0.746 583 E HN 0.361 nan 8.360 nan 0.000 0.450 584 F N -0.991 118.950 119.950 -0.015 0.000 2.134 584 F HA -0.154 4.365 4.527 -0.013 0.000 0.299 584 F C 1.615 177.287 175.800 -0.213 0.000 1.097 584 F CA 1.441 59.351 58.000 -0.150 0.000 1.264 584 F CB -0.219 38.641 39.000 -0.234 0.000 1.001 584 F HN 0.040 nan 8.300 nan 0.000 0.479 585 W N 0.943 122.292 121.300 0.082 0.000 2.518 585 W HA 0.014 4.666 4.660 -0.014 0.000 0.273 585 W C 2.329 178.802 176.519 -0.077 0.000 1.247 585 W CA 0.952 58.293 57.345 -0.006 0.000 1.288 585 W CB -0.343 29.168 29.460 0.085 0.000 1.107 585 W HN 0.025 nan 8.180 nan 0.000 0.586 586 E N 0.551 120.824 120.200 0.121 0.000 2.038 586 E HA -0.288 4.053 4.350 -0.014 0.000 0.195 586 E C 1.990 178.562 176.600 -0.047 0.000 1.000 586 E CA 1.520 57.945 56.400 0.041 0.000 0.803 586 E CB -0.209 29.509 29.700 0.030 0.000 0.750 586 E HN -0.058 nan 8.360 nan 0.000 0.448 587 K N 1.407 121.722 120.400 -0.142 0.000 2.063 587 K HA -0.232 4.080 4.320 -0.014 0.000 0.208 587 K C 1.921 178.348 176.600 -0.288 0.000 1.048 587 K CA 1.724 57.881 56.287 -0.217 0.000 0.928 587 K CB -0.175 32.156 32.500 -0.282 0.000 0.713 587 K HN -0.063 nan 8.250 nan 0.000 0.442 588 E N -0.017 119.904 120.200 -0.465 0.000 2.038 588 E HA -0.139 4.203 4.350 -0.014 0.000 0.195 588 E C 1.814 178.353 176.600 -0.102 0.000 1.000 588 E CA 1.914 58.045 56.400 -0.450 0.000 0.803 588 E CB -0.297 28.935 29.700 -0.779 0.000 0.750 588 E HN 0.203 nan 8.360 nan 0.000 0.448 589 V N -0.737 119.203 119.914 0.044 0.000 2.407 589 V HA -0.242 3.870 4.120 -0.014 0.000 0.248 589 V C 2.003 178.144 176.094 0.078 0.000 1.055 589 V CA 2.170 64.548 62.300 0.129 0.000 1.049 589 V CB -0.863 31.047 31.823 0.144 0.000 0.662 589 V HN 0.183 nan 8.190 nan 0.000 0.455 590 E N 0.204 120.417 120.200 0.021 0.000 2.058 590 E HA -0.213 4.129 4.350 -0.014 0.000 0.194 590 E C 2.393 179.012 176.600 0.031 0.000 0.997 590 E CA 1.623 58.032 56.400 0.015 0.000 0.801 590 E CB -0.183 29.508 29.700 -0.016 0.000 0.746 590 E HN 0.640 nan 8.360 nan 0.000 0.450 591 E N 0.526 120.733 120.200 0.011 0.000 2.072 591 E HA -0.142 4.200 4.350 -0.014 0.000 0.191 591 E C 2.197 178.893 176.600 0.160 0.000 0.985 591 E CA 0.696 57.132 56.400 0.060 0.000 0.801 591 E CB -0.185 29.512 29.700 -0.004 0.000 0.750 591 E HN 0.361 nan 8.360 nan 0.000 0.452 592 I N 1.486 122.151 120.570 0.157 0.000 2.179 592 I HA -0.265 3.897 4.170 -0.014 0.000 0.242 592 I C 2.390 178.629 176.117 0.204 0.000 1.088 592 I CA 1.287 62.721 61.300 0.223 0.000 1.357 592 I CB -0.276 37.850 38.000 0.210 0.000 1.051 592 I HN 0.017 nan 8.210 nan 0.000 0.409 593 D N 1.452 121.944 120.400 0.153 0.000 2.092 593 D HA -0.208 4.424 4.640 -0.014 0.000 0.193 593 D C 2.133 178.475 176.300 0.070 0.000 0.994 593 D CA 1.644 55.709 54.000 0.107 0.000 0.828 593 D CB -0.010 40.834 40.800 0.073 0.000 0.963 593 D HN 0.191 nan 8.370 nan 0.000 0.450 594 K N -0.956 119.483 120.400 0.065 0.000 2.063 594 K HA -0.209 4.103 4.320 -0.014 0.000 0.208 594 K C 2.328 178.940 176.600 0.020 0.000 1.048 594 K CA 1.251 57.560 56.287 0.037 0.000 0.928 594 K CB -0.426 32.099 32.500 0.042 0.000 0.713 594 K HN 0.280 nan 8.250 nan 0.000 0.442 595 Y N 1.771 122.005 120.300 -0.110 0.000 2.114 595 Y HA -0.201 4.341 4.550 -0.013 0.000 0.284 595 Y C 1.888 177.698 175.900 -0.150 0.000 1.143 595 Y CA 1.431 59.383 58.100 -0.247 0.000 1.135 595 Y CB -0.347 37.714 38.460 -0.664 0.000 0.980 595 Y HN -0.079 nan 8.280 nan 0.000 0.499 596 L N 0.228 121.393 121.223 -0.097 0.000 2.083 596 L HA -0.205 4.127 4.340 -0.014 0.000 0.209 596 L C 2.613 179.403 176.870 -0.133 0.000 1.083 596 L CA 1.859 56.627 54.840 -0.120 0.000 0.752 596 L CB -0.645 41.456 42.059 0.071 0.000 0.899 596 L HN 0.368 nan 8.230 nan 0.000 0.433 597 E N 0.367 120.519 120.200 -0.080 0.000 2.051 597 E HA -0.295 4.047 4.350 -0.014 0.000 0.192 597 E C 1.738 178.276 176.600 -0.103 0.000 0.991 597 E CA 1.875 58.233 56.400 -0.070 0.000 0.799 597 E CB 0.064 29.741 29.700 -0.038 0.000 0.748 597 E HN 0.402 nan 8.360 nan 0.000 0.449 598 D N -0.365 119.957 120.400 -0.132 0.000 2.084 598 D HA -0.158 4.473 4.640 -0.014 0.000 0.196 598 D C 2.002 178.191 176.300 -0.185 0.000 0.985 598 D CA 1.264 55.184 54.000 -0.135 0.000 0.826 598 D CB 0.036 40.765 40.800 -0.119 0.000 0.978 598 D HN 0.095 nan 8.370 nan 0.000 0.456 599 Q N -0.512 119.097 119.800 -0.318 0.000 2.269 599 Q HA 0.058 4.389 4.340 -0.014 0.000 0.201 599 Q C 2.143 178.005 176.000 -0.229 0.000 0.946 599 Q CA 0.573 56.164 55.803 -0.353 0.000 0.877 599 Q CB 0.642 28.954 28.738 -0.710 0.000 0.963 599 Q HN 0.323 nan 8.270 nan 0.000 0.472 600 V N 0.117 119.913 119.914 -0.198 0.000 3.212 600 V HA 0.026 4.137 4.120 -0.014 0.000 0.244 600 V C 1.171 177.201 176.094 -0.107 0.000 1.151 600 V CA 0.589 62.815 62.300 -0.124 0.000 1.119 600 V CB -0.350 31.402 31.823 -0.118 0.000 0.838 600 V HN 0.261 nan 8.190 nan 0.000 0.470 601 N N 1.533 120.172 118.700 -0.101 0.000 1.347 601 N HA -0.404 4.328 4.740 -0.014 0.000 0.141 601 N C 1.257 176.733 175.510 -0.058 0.000 0.677 601 N CA 2.699 55.703 53.050 -0.075 0.000 1.016 601 N CB -1.484 36.958 38.487 -0.076 0.000 1.268 601 N HN 0.422 nan 8.380 nan 0.000 0.487 602 A N -0.691 122.098 122.820 -0.052 0.000 2.121 602 A HA -0.043 4.269 4.320 -0.014 0.000 0.218 602 A C 1.158 178.720 177.584 -0.036 0.000 1.154 602 A CA 1.971 53.986 52.037 -0.037 0.000 0.679 602 A CB -0.317 18.661 19.000 -0.036 0.000 0.795 602 A HN 0.590 nan 8.150 nan 0.000 0.458 603 D N -0.920 119.447 120.400 -0.055 0.000 2.340 603 D HA 0.136 4.767 4.640 -0.014 0.000 0.217 603 D C -0.021 176.234 176.300 -0.075 0.000 1.081 603 D CA -0.157 53.807 54.000 -0.060 0.000 0.842 603 D CB 0.131 40.885 40.800 -0.075 0.000 0.934 603 D HN 0.338 nan 8.370 nan 0.000 0.511 604 L N 2.634 123.818 121.223 -0.066 0.000 2.433 604 L HA 0.236 4.568 4.340 -0.014 0.000 0.275 604 L C -2.335 174.529 176.870 -0.011 0.000 1.128 604 L CA -1.184 53.617 54.840 -0.064 0.000 0.875 604 L CB 0.339 42.370 42.059 -0.047 0.000 1.171 604 L HN -0.265 nan 8.230 nan 0.000 0.463 605 P HA -0.001 nan 4.420 nan 0.000 0.269 605 P C 0.027 177.399 177.300 0.120 0.000 1.209 605 P CA 0.025 63.168 63.100 0.072 0.000 0.776 605 P CB 0.322 32.067 31.700 0.074 0.000 0.876 606 Y N 2.292 122.609 120.300 0.029 0.000 2.102 606 Y HA -0.334 4.208 4.550 -0.014 0.000 0.280 606 Y C 1.935 177.862 175.900 0.046 0.000 1.178 606 Y CA 2.044 60.163 58.100 0.032 0.000 1.146 606 Y CB -0.228 38.250 38.460 0.031 0.000 0.968 606 Y HN 0.416 nan 8.280 nan 0.000 0.504 607 E N -0.236 120.119 120.200 0.259 0.000 2.118 607 E HA -0.206 4.136 4.350 -0.014 0.000 0.195 607 E C 2.068 178.733 176.600 0.107 0.000 0.992 607 E CA 1.577 58.090 56.400 0.190 0.000 0.804 607 E CB -0.240 29.591 29.700 0.218 0.000 0.741 607 E HN 0.430 nan 8.360 nan 0.000 0.458 608 I N 0.741 121.379 120.570 0.113 0.000 2.233 608 I HA -0.182 3.979 4.170 -0.014 0.000 0.243 608 I C 2.433 178.606 176.117 0.094 0.000 1.093 608 I CA 1.258 62.648 61.300 0.150 0.000 1.380 608 I CB -1.143 36.946 38.000 0.148 0.000 1.067 608 I HN 0.152 nan 8.210 nan 0.000 0.413 609 E N 1.631 121.836 120.200 0.008 0.000 2.097 609 E HA -0.280 4.062 4.350 -0.014 0.000 0.196 609 E C 2.396 178.908 176.600 -0.146 0.000 1.000 609 E CA 1.715 58.071 56.400 -0.072 0.000 0.804 609 E CB -0.250 29.361 29.700 -0.149 0.000 0.740 609 E HN 0.325 nan 8.360 nan 0.000 0.454 610 R N -0.081 120.309 120.500 -0.184 0.000 2.075 610 R HA -0.126 4.206 4.340 -0.014 0.000 0.232 610 R C 2.063 178.262 176.300 -0.168 0.000 1.126 610 R CA 1.525 57.514 56.100 -0.184 0.000 0.963 610 R CB -0.090 30.133 30.300 -0.129 0.000 0.858 610 R HN 0.143 nan 8.270 nan 0.000 0.435 611 E N 0.867 120.964 120.200 -0.171 0.000 2.118 611 E HA -0.212 4.130 4.350 -0.014 0.000 0.195 611 E C 1.942 178.162 176.600 -0.633 0.000 0.992 611 E CA 0.906 57.098 56.400 -0.347 0.000 0.804 611 E CB -0.341 29.181 29.700 -0.297 0.000 0.741 611 E HN 0.267 nan 8.360 nan 0.000 0.458 612 L N 1.296 122.219 121.223 -0.500 0.000 1.994 612 L HA -0.183 4.149 4.340 -0.014 0.000 0.208 612 L C 2.326 179.078 176.870 -0.197 0.000 1.071 612 L CA 1.793 56.444 54.840 -0.316 0.000 0.745 612 L CB -0.305 41.774 42.059 0.033 0.000 0.892 612 L HN -0.075 nan 8.230 nan 0.000 0.431 613 R N -0.388 120.017 120.500 -0.157 0.000 2.096 613 R HA -0.178 4.154 4.340 -0.014 0.000 0.240 613 R C 2.310 178.527 176.300 -0.138 0.000 1.139 613 R CA 1.654 57.680 56.100 -0.123 0.000 0.952 613 R CB -0.882 29.345 30.300 -0.121 0.000 0.854 613 R HN 0.575 nan 8.270 nan 0.000 0.436 614 A N 0.955 123.668 122.820 -0.179 0.000 1.908 614 A HA -0.175 4.136 4.320 -0.014 0.000 0.218 614 A C 2.088 179.551 177.584 -0.202 0.000 1.181 614 A CA 1.306 53.233 52.037 -0.182 0.000 0.627 614 A CB -0.553 18.326 19.000 -0.202 0.000 0.818 614 A HN 0.259 nan 8.150 nan 0.000 0.445 615 L N 0.045 121.116 121.223 -0.254 0.000 2.046 615 L HA -0.124 4.208 4.340 -0.014 0.000 0.208 615 L C 2.305 179.111 176.870 -0.107 0.000 1.077 615 L CA 2.638 57.355 54.840 -0.206 0.000 0.747 615 L CB -0.603 41.332 42.059 -0.206 0.000 0.896 615 L HN 0.478 nan 8.230 nan 0.000 0.432 616 K N -0.956 119.398 120.400 -0.076 0.000 2.063 616 K HA -0.298 4.014 4.320 -0.014 0.000 0.208 616 K C 2.232 178.807 176.600 -0.043 0.000 1.048 616 K CA 2.001 58.270 56.287 -0.030 0.000 0.928 616 K CB -0.132 32.354 32.500 -0.024 0.000 0.713 616 K HN 0.414 nan 8.250 nan 0.000 0.442 617 Q N 0.786 120.546 119.800 -0.068 0.000 2.079 617 Q HA -0.082 4.250 4.340 -0.014 0.000 0.200 617 Q C 1.921 177.879 176.000 -0.070 0.000 0.974 617 Q CA 1.524 57.289 55.803 -0.063 0.000 0.840 617 Q CB 0.059 28.755 28.738 -0.070 0.000 0.898 617 Q HN 0.270 nan 8.270 nan 0.000 0.430 618 R N -0.315 120.125 120.500 -0.100 0.000 2.081 618 R HA -0.078 4.254 4.340 -0.014 0.000 0.235 618 R C 2.310 178.553 176.300 -0.094 0.000 1.131 618 R CA 1.583 57.614 56.100 -0.115 0.000 0.960 618 R CB -0.427 29.771 30.300 -0.171 0.000 0.856 618 R HN 0.352 nan 8.270 nan 0.000 0.436 619 I N 0.814 121.339 120.570 -0.075 0.000 2.226 619 I HA -0.274 3.888 4.170 -0.014 0.000 0.245 619 I C 2.600 178.712 176.117 -0.008 0.000 1.100 619 I CA 1.506 62.789 61.300 -0.028 0.000 1.374 619 I CB -0.376 37.644 38.000 0.033 0.000 1.057 619 I HN 0.213 nan 8.210 nan 0.000 0.413 620 S N 0.218 115.909 115.700 -0.014 0.000 2.442 620 S HA -0.182 4.280 4.470 -0.014 0.000 0.236 620 S C 1.807 176.398 174.600 -0.015 0.000 1.007 620 S CA 0.858 59.052 58.200 -0.010 0.000 0.965 620 S CB -0.213 62.978 63.200 -0.014 0.000 0.773 620 S HN 0.415 nan 8.310 nan 0.000 0.504 621 Q N 0.394 120.177 119.800 -0.028 0.000 2.360 621 Q HA 0.373 4.705 4.340 -0.014 0.000 0.202 621 Q C 0.591 176.576 176.000 -0.025 0.000 0.915 621 Q CA 0.054 55.840 55.803 -0.028 0.000 0.943 621 Q CB -0.210 28.504 28.738 -0.039 0.000 1.064 621 Q HN 0.669 nan 8.270 nan 0.000 0.511 622 M N 0.000 119.588 119.600 -0.020 0.000 2.572 622 M HA 0.000 4.472 4.480 -0.014 0.000 0.227 622 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 622 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411