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 3ivc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAIPAFHPGE LNVYSAPGDV ADVSRALRLT GRRVMLVPTM GALHEGHLAL DATA SEQUENCE VRAAKRVPGS VVVVSIFVNP MQFXXXXXXX XXXXTPDDDL AQLRAEGVEI DATA SEQUENCE AFTPTTAAMY PDGLRTTVQP GPLAAELEGG PRPTHFAGVL TVVLKLLQIV DATA SEQUENCE RPDRVFFGEK DYQQLVLIRQ LVADFNLDVA VVGVPTVREA DGLAMSSRNR DATA SEQUENCE YLDPAQRAAA VALSAALTAA AHAATAGAQA ALDAARAVLD AAPGVAVDYL DATA SEQUENCE ELRDIGLGPM PLNGSGRLLV AARLGTTRLL DNIAIEIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 A N 4.867 127.685 122.820 -0.003 0.000 2.407 2 A HA 0.595 4.907 4.320 -0.013 0.000 0.248 2 A C 0.080 177.658 177.584 -0.010 0.000 1.082 2 A CA -0.454 51.582 52.037 -0.001 0.000 0.785 2 A CB 0.149 19.155 19.000 0.010 0.000 1.020 2 A HN 0.748 nan 8.150 nan 0.000 0.489 3 I N 2.347 122.910 120.570 -0.012 0.000 2.752 3 I HA 0.034 4.196 4.170 -0.013 0.000 0.289 3 I C -1.669 174.442 176.117 -0.010 0.000 1.197 3 I CA -0.978 60.306 61.300 -0.026 0.000 1.432 3 I CB -0.650 37.336 38.000 -0.022 0.000 1.359 3 I HN 0.446 nan 8.210 nan 0.000 0.571 4 P HA 0.089 nan 4.420 nan 0.000 0.271 4 P C -0.495 176.846 177.300 0.068 0.000 1.238 4 P CA -0.419 62.687 63.100 0.011 0.000 0.794 4 P CB 0.461 32.139 31.700 -0.035 0.000 0.959 5 A N 1.570 124.448 122.820 0.096 0.000 2.476 5 A HA 0.279 4.591 4.320 -0.013 0.000 0.275 5 A C -0.654 176.979 177.584 0.081 0.000 1.133 5 A CA 0.226 52.282 52.037 0.032 0.000 0.797 5 A CB -1.287 17.679 19.000 -0.056 0.000 1.081 5 A HN 0.459 nan 8.150 nan 0.000 0.510 6 F N 4.705 124.593 119.950 -0.103 0.000 2.460 6 F HA 0.442 4.962 4.527 -0.012 0.000 0.341 6 F C -0.459 175.300 175.800 -0.068 0.000 1.130 6 F CA -0.886 57.075 58.000 -0.064 0.000 0.962 6 F CB 1.264 40.296 39.000 0.053 0.000 1.171 6 F HN 0.601 nan 8.300 nan 0.000 0.436 7 H N 6.492 125.152 119.070 -0.684 0.000 2.741 7 H HA 0.302 4.850 4.556 -0.012 0.000 0.261 7 H C -2.421 172.385 175.328 -0.870 0.000 1.365 7 H CA -2.603 53.079 56.048 -0.611 0.000 1.266 7 H CB -0.050 29.530 29.762 -0.303 0.000 1.485 7 H HN 0.360 nan 8.280 nan 0.000 0.529 8 P HA -0.048 nan 4.420 nan 0.000 0.263 8 P C 1.208 178.405 177.300 -0.171 0.000 1.175 8 P CA 1.227 64.079 63.100 -0.414 0.000 0.761 8 P CB 0.578 32.234 31.700 -0.073 0.000 0.794 9 G N 0.869 109.636 108.800 -0.055 0.000 2.196 9 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.268 9 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.268 9 G C 0.213 175.089 174.900 -0.040 0.000 0.975 9 G CA 0.278 45.365 45.100 -0.022 0.000 0.648 9 G HN 0.610 nan 8.290 nan 0.000 0.538 10 E N -1.592 118.561 120.200 -0.079 0.000 2.264 10 E HA 0.675 5.017 4.350 -0.013 0.000 0.260 10 E C -0.045 176.543 176.600 -0.020 0.000 0.961 10 E CA -0.675 55.696 56.400 -0.048 0.000 0.834 10 E CB 1.859 31.532 29.700 -0.046 0.000 1.230 10 E HN 0.767 nan 8.360 nan 0.000 0.412 11 L N 2.842 124.061 121.223 -0.007 0.000 2.325 11 L HA 0.310 4.642 4.340 -0.013 0.000 0.284 11 L C -0.491 176.361 176.870 -0.029 0.000 1.089 11 L CA 0.188 55.033 54.840 0.007 0.000 0.836 11 L CB -0.087 41.971 42.059 -0.002 0.000 1.184 11 L HN 0.375 nan 8.230 nan 0.000 0.444 12 N N 4.855 123.546 118.700 -0.015 0.000 2.457 12 N HA 0.245 4.977 4.740 -0.013 0.000 0.250 12 N C -1.180 174.080 175.510 -0.416 0.000 0.982 12 N CA -0.402 52.527 53.050 -0.202 0.000 0.941 12 N CB 2.094 40.556 38.487 -0.041 0.000 1.120 12 N HN 0.306 nan 8.380 nan 0.000 0.505 13 V N 4.232 123.874 119.914 -0.455 0.000 2.333 13 V HA 0.287 4.399 4.120 -0.013 0.000 0.274 13 V C -0.746 175.129 176.094 -0.365 0.000 1.028 13 V CA -0.477 61.647 62.300 -0.294 0.000 0.851 13 V CB -0.487 31.262 31.823 -0.123 0.000 1.000 13 V HN 0.471 nan 8.190 nan 0.000 0.456 14 Y N 2.292 122.664 120.300 0.121 0.000 2.377 14 Y HA 0.375 4.919 4.550 -0.011 0.000 0.339 14 Y C 1.274 177.301 175.900 0.213 0.000 1.011 14 Y CA -0.405 57.774 58.100 0.132 0.000 1.093 14 Y CB 2.197 40.715 38.460 0.097 0.000 1.201 14 Y HN 0.487 nan 8.280 nan 0.000 0.455 15 S N 1.280 117.153 115.700 0.289 0.000 2.505 15 S HA 0.276 4.738 4.470 -0.013 0.000 0.216 15 S C 0.555 175.304 174.600 0.247 0.000 1.018 15 S CA -0.061 58.263 58.200 0.207 0.000 0.911 15 S CB 0.280 63.537 63.200 0.096 0.000 0.818 15 S HN 0.671 nan 8.310 nan 0.000 0.497 16 A N 2.372 125.333 122.820 0.235 0.000 2.289 16 A HA 0.572 4.884 4.320 -0.013 0.000 0.298 16 A C -1.796 175.875 177.584 0.146 0.000 1.208 16 A CA -1.519 50.611 52.037 0.155 0.000 0.845 16 A CB 0.436 19.484 19.000 0.081 0.000 1.125 16 A HN 0.043 nan 8.150 nan 0.000 0.517 17 P HA -0.182 nan 4.420 nan 0.000 0.216 17 P C 1.768 178.955 177.300 -0.188 0.000 1.153 17 P CA 2.144 65.209 63.100 -0.059 0.000 0.858 17 P CB 0.209 31.919 31.700 0.016 0.000 0.789 18 G N -0.365 108.373 108.800 -0.104 0.000 2.418 18 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.217 18 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.217 18 G C 1.286 176.083 174.900 -0.171 0.000 1.158 18 G CA 0.993 46.021 45.100 -0.120 0.000 0.771 18 G HN 0.171 nan 8.290 nan 0.000 0.545 19 D N -0.124 120.182 120.400 -0.156 0.000 2.106 19 D HA -0.130 4.502 4.640 -0.013 0.000 0.191 19 D C 2.598 178.603 176.300 -0.491 0.000 0.997 19 D CA 1.235 55.091 54.000 -0.239 0.000 0.834 19 D CB -0.726 40.019 40.800 -0.092 0.000 0.956 19 D HN 0.136 nan 8.370 nan 0.000 0.448 20 V N 0.578 120.182 119.914 -0.517 0.000 2.427 20 V HA -0.157 3.955 4.120 -0.013 0.000 0.248 20 V C 2.139 177.938 176.094 -0.492 0.000 1.051 20 V CA 2.077 63.995 62.300 -0.638 0.000 1.048 20 V CB -0.444 30.943 31.823 -0.726 0.000 0.666 20 V HN 0.200 nan 8.190 nan 0.000 0.456 21 A N -0.423 122.157 122.820 -0.400 0.000 1.902 21 A HA -0.219 4.093 4.320 -0.013 0.000 0.217 21 A C 1.958 179.394 177.584 -0.248 0.000 1.181 21 A CA 1.998 53.862 52.037 -0.288 0.000 0.623 21 A CB -0.688 18.178 19.000 -0.224 0.000 0.818 21 A HN 0.625 nan 8.150 nan 0.000 0.443 22 D N -0.147 120.102 120.400 -0.252 0.000 2.077 22 D HA -0.104 4.528 4.640 -0.013 0.000 0.196 22 D C 2.147 178.304 176.300 -0.239 0.000 0.986 22 D CA 1.609 55.485 54.000 -0.207 0.000 0.829 22 D CB -0.700 39.994 40.800 -0.177 0.000 0.983 22 D HN 0.171 nan 8.370 nan 0.000 0.453 23 V N 0.981 120.691 119.914 -0.339 0.000 2.380 23 V HA -0.256 3.856 4.120 -0.013 0.000 0.251 23 V C 2.595 178.480 176.094 -0.348 0.000 1.063 23 V CA 2.099 64.176 62.300 -0.371 0.000 1.055 23 V CB -0.609 30.877 31.823 -0.562 0.000 0.657 23 V HN 0.203 nan 8.190 nan 0.000 0.455 24 S N -0.480 115.028 115.700 -0.320 0.000 2.371 24 S HA -0.193 4.269 4.470 -0.013 0.000 0.224 24 S C 2.214 176.701 174.600 -0.189 0.000 1.029 24 S CA 1.439 59.487 58.200 -0.253 0.000 0.978 24 S CB -0.305 62.758 63.200 -0.228 0.000 0.833 24 S HN 0.578 nan 8.310 nan 0.000 0.466 25 R N 0.873 121.270 120.500 -0.171 0.000 2.094 25 R HA -0.116 4.216 4.340 -0.013 0.000 0.239 25 R C 2.372 178.604 176.300 -0.115 0.000 1.137 25 R CA 1.719 57.743 56.100 -0.126 0.000 0.943 25 R CB -1.049 29.183 30.300 -0.114 0.000 0.850 25 R HN 0.455 nan 8.270 nan 0.000 0.433 26 A N 1.342 124.085 122.820 -0.128 0.000 1.884 26 A HA -0.210 4.101 4.320 -0.013 0.000 0.219 26 A C 2.335 179.858 177.584 -0.101 0.000 1.197 26 A CA 1.956 53.931 52.037 -0.103 0.000 0.637 26 A CB -0.813 18.124 19.000 -0.105 0.000 0.827 26 A HN 0.412 nan 8.150 nan 0.000 0.450 27 L N -1.584 119.547 121.223 -0.153 0.000 2.093 27 L HA -0.140 4.192 4.340 -0.013 0.000 0.208 27 L C 2.707 179.524 176.870 -0.088 0.000 1.085 27 L CA 1.605 56.362 54.840 -0.138 0.000 0.755 27 L CB -0.416 41.500 42.059 -0.238 0.000 0.904 27 L HN 0.402 nan 8.230 nan 0.000 0.435 28 R N 0.690 121.136 120.500 -0.091 0.000 2.096 28 R HA -0.127 4.205 4.340 -0.013 0.000 0.235 28 R C 2.077 178.351 176.300 -0.044 0.000 1.127 28 R CA 1.454 57.517 56.100 -0.062 0.000 0.968 28 R CB -0.345 29.917 30.300 -0.064 0.000 0.861 28 R HN 0.295 nan 8.270 nan 0.000 0.440 29 L N -0.335 120.860 121.223 -0.048 0.000 2.240 29 L HA 0.006 4.338 4.340 -0.013 0.000 0.211 29 L C 1.675 178.532 176.870 -0.022 0.000 1.106 29 L CA 1.387 56.207 54.840 -0.033 0.000 0.793 29 L CB -0.431 41.606 42.059 -0.035 0.000 0.927 29 L HN 0.341 nan 8.230 nan 0.000 0.446 30 T N -2.470 112.070 114.554 -0.022 0.000 3.324 30 T HA 0.253 4.595 4.350 -0.013 0.000 0.250 30 T C 1.158 175.858 174.700 -0.000 0.000 1.059 30 T CA 0.229 62.326 62.100 -0.005 0.000 0.951 30 T CB -0.230 68.644 68.868 0.010 0.000 1.030 30 T HN 0.437 nan 8.240 nan 0.000 0.576 31 G N 1.982 110.778 108.800 -0.007 0.000 2.324 31 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.292 31 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.292 31 G C -0.199 174.702 174.900 0.002 0.000 1.079 31 G CA -0.574 44.525 45.100 -0.001 0.000 1.026 31 G HN 0.617 nan 8.290 nan 0.000 0.506 32 R N -0.558 119.937 120.500 -0.009 0.000 2.711 32 R HA 0.501 4.833 4.340 -0.013 0.000 0.284 32 R C 0.355 176.649 176.300 -0.009 0.000 0.968 32 R CA -0.931 55.165 56.100 -0.007 0.000 0.924 32 R CB 1.367 31.653 30.300 -0.023 0.000 1.162 32 R HN 0.386 nan 8.270 nan 0.000 0.465 33 R N 0.954 121.458 120.500 0.006 0.000 2.221 33 R HA 0.297 4.629 4.340 -0.013 0.000 0.327 33 R C -0.247 176.062 176.300 0.014 0.000 1.033 33 R CA -0.585 55.522 56.100 0.012 0.000 0.887 33 R CB 1.228 31.546 30.300 0.030 0.000 1.057 33 R HN 0.194 nan 8.270 nan 0.000 0.455 34 V N 5.619 125.533 119.914 0.000 0.000 2.455 34 V HA 0.154 4.266 4.120 -0.013 0.000 0.273 34 V C 0.292 176.418 176.094 0.053 0.000 1.045 34 V CA 0.087 62.386 62.300 -0.002 0.000 0.976 34 V CB 1.036 32.834 31.823 -0.041 0.000 0.993 34 V HN 0.632 nan 8.190 nan 0.000 0.475 35 M N 6.303 125.957 119.600 0.090 0.000 2.268 35 M HA 0.503 4.974 4.480 -0.013 0.000 0.344 35 M C -0.826 175.572 176.300 0.162 0.000 1.106 35 M CA -0.843 54.586 55.300 0.215 0.000 1.010 35 M CB 1.429 34.169 32.600 0.233 0.000 1.649 35 M HN 0.459 nan 8.290 nan 0.000 0.443 36 L N 4.112 125.458 121.223 0.205 0.000 2.322 36 L HA 0.649 4.981 4.340 -0.013 0.000 0.281 36 L C -1.123 175.823 176.870 0.126 0.000 1.014 36 L CA -0.414 54.498 54.840 0.119 0.000 0.815 36 L CB 1.630 43.729 42.059 0.067 0.000 1.247 36 L HN 0.474 nan 8.230 nan 0.000 0.421 37 V N 6.931 126.875 119.914 0.050 0.000 2.284 37 V HA 0.427 4.539 4.120 -0.013 0.000 0.274 37 V C -2.269 173.811 176.094 -0.023 0.000 1.023 37 V CA -1.317 60.976 62.300 -0.011 0.000 0.808 37 V CB 1.084 32.893 31.823 -0.023 0.000 1.035 37 V HN 0.707 nan 8.190 nan 0.000 0.445 38 P HA 0.418 nan 4.420 nan 0.000 0.286 38 P C -0.190 177.160 177.300 0.084 0.000 1.269 38 P CA 0.107 63.228 63.100 0.036 0.000 0.787 38 P CB 1.140 32.904 31.700 0.106 0.000 0.920 39 T N -0.463 114.132 114.554 0.070 0.000 2.883 39 T HA 0.537 4.879 4.350 -0.013 0.000 0.296 39 T C 0.317 175.013 174.700 -0.006 0.000 1.117 39 T CA -0.851 61.260 62.100 0.017 0.000 1.006 39 T CB 1.079 69.829 68.868 -0.197 0.000 1.191 39 T HN 0.158 nan 8.240 nan 0.000 0.508 40 M N 1.676 121.243 119.600 -0.055 0.000 2.560 40 M HA 0.339 4.811 4.480 -0.013 0.000 0.297 40 M C 1.273 177.489 176.300 -0.141 0.000 1.201 40 M CA 0.078 55.316 55.300 -0.104 0.000 0.973 40 M CB -0.332 32.179 32.600 -0.149 0.000 1.401 40 M HN 1.220 nan 8.290 nan 0.000 0.497 41 G N 1.469 110.152 108.800 -0.195 0.000 2.601 41 G HA2 -0.193 3.759 3.960 -0.013 0.000 0.261 41 G HA3 -0.193 3.759 3.960 -0.013 0.000 0.261 41 G C 0.307 175.094 174.900 -0.187 0.000 1.289 41 G CA 0.029 45.009 45.100 -0.199 0.000 0.920 41 G HN 1.107 nan 8.290 nan 0.000 0.571 42 A N -2.080 120.681 122.820 -0.099 0.000 2.560 42 A HA -0.063 4.249 4.320 -0.013 0.000 0.299 42 A C 0.791 178.360 177.584 -0.025 0.000 1.484 42 A CA 1.767 53.791 52.037 -0.022 0.000 0.749 42 A CB -1.873 17.151 19.000 0.040 0.000 1.072 42 A HN 1.753 nan 8.150 nan 0.000 0.426 43 L N 0.854 122.006 121.223 -0.119 0.000 2.456 43 L HA 0.533 4.865 4.340 -0.013 0.000 0.272 43 L C 0.930 177.868 176.870 0.113 0.000 1.189 43 L CA 0.172 54.918 54.840 -0.157 0.000 0.846 43 L CB 0.383 42.326 42.059 -0.193 0.000 1.111 43 L HN 0.855 nan 8.230 nan 0.000 0.475 44 H N -1.107 118.217 119.070 0.424 0.000 2.960 44 H HA 0.258 4.806 4.556 -0.013 0.000 0.303 44 H C 0.356 175.765 175.328 0.135 0.000 1.412 44 H CA -0.975 55.188 56.048 0.191 0.000 1.227 44 H CB 0.476 30.313 29.762 0.125 0.000 1.912 44 H HN 0.449 nan 8.280 nan 0.000 0.583 45 E N 0.043 120.443 120.200 0.334 0.000 2.219 45 E HA -0.122 4.220 4.350 -0.013 0.000 0.198 45 E C 1.966 178.688 176.600 0.204 0.000 0.998 45 E CA 2.012 58.529 56.400 0.195 0.000 0.818 45 E CB -0.744 29.027 29.700 0.118 0.000 0.741 45 E HN 0.765 nan 8.360 nan 0.000 0.477 46 G N -0.540 108.501 108.800 0.402 0.000 2.434 46 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.214 46 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.214 46 G C 1.050 175.947 174.900 -0.005 0.000 1.202 46 G CA 1.093 46.312 45.100 0.199 0.000 0.788 46 G HN 0.435 nan 8.290 nan 0.000 0.539 47 H N 0.251 119.295 119.070 -0.042 0.000 2.426 47 H HA 0.027 4.575 4.556 -0.013 0.000 0.298 47 H C 2.532 177.838 175.328 -0.036 0.000 1.107 47 H CA 1.073 57.073 56.048 -0.079 0.000 1.298 47 H CB -0.102 29.552 29.762 -0.180 0.000 1.377 47 H HN 0.223 nan 8.280 nan 0.000 0.519 48 L N -0.116 121.172 121.223 0.108 0.000 2.217 48 L HA -0.081 4.251 4.340 -0.013 0.000 0.211 48 L C 2.672 179.559 176.870 0.028 0.000 1.107 48 L CA 0.657 55.530 54.840 0.057 0.000 0.783 48 L CB -0.463 41.632 42.059 0.060 0.000 0.919 48 L HN 0.374 nan 8.230 nan 0.000 0.442 49 A N -0.109 122.737 122.820 0.043 0.000 1.969 49 A HA -0.136 4.176 4.320 -0.013 0.000 0.218 49 A C 2.110 179.694 177.584 0.000 0.000 1.169 49 A CA 1.118 53.171 52.037 0.028 0.000 0.635 49 A CB -0.280 18.750 19.000 0.050 0.000 0.810 49 A HN 0.228 nan 8.150 nan 0.000 0.445 50 L N -0.465 120.761 121.223 0.005 0.000 2.027 50 L HA -0.095 4.237 4.340 -0.013 0.000 0.206 50 L C 2.640 179.387 176.870 -0.205 0.000 1.074 50 L CA 1.324 56.141 54.840 -0.038 0.000 0.745 50 L CB -1.230 40.848 42.059 0.031 0.000 0.898 50 L HN 0.201 nan 8.230 nan 0.000 0.433 51 V N -0.042 119.794 119.914 -0.131 0.000 2.278 51 V HA -0.362 3.750 4.120 -0.013 0.000 0.251 51 V C 2.694 178.682 176.094 -0.176 0.000 1.062 51 V CA 1.944 64.153 62.300 -0.152 0.000 1.038 51 V CB -0.660 31.124 31.823 -0.064 0.000 0.646 51 V HN 0.449 nan 8.190 nan 0.000 0.447 52 R N -0.192 120.239 120.500 -0.115 0.000 2.115 52 R HA -0.023 4.309 4.340 -0.013 0.000 0.226 52 R C 2.439 178.665 176.300 -0.123 0.000 1.100 52 R CA 1.242 57.288 56.100 -0.090 0.000 0.980 52 R CB -0.540 29.738 30.300 -0.037 0.000 0.875 52 R HN 0.554 nan 8.270 nan 0.000 0.445 53 A N 1.628 124.347 122.820 -0.168 0.000 1.877 53 A HA -0.120 4.192 4.320 -0.013 0.000 0.216 53 A C 2.417 179.795 177.584 -0.343 0.000 1.186 53 A CA 1.710 53.651 52.037 -0.159 0.000 0.620 53 A CB -0.676 18.286 19.000 -0.063 0.000 0.822 53 A HN 0.370 nan 8.150 nan 0.000 0.443 54 A N -0.344 121.976 122.820 -0.833 0.000 1.865 54 A HA -0.188 4.124 4.320 -0.013 0.000 0.217 54 A C 2.128 179.556 177.584 -0.260 0.000 1.191 54 A CA 1.853 53.372 52.037 -0.864 0.000 0.623 54 A CB -0.529 17.885 19.000 -0.977 0.000 0.826 54 A HN 0.474 nan 8.150 nan 0.000 0.444 55 K N -0.517 119.765 120.400 -0.198 0.000 2.113 55 K HA -0.218 4.094 4.320 -0.013 0.000 0.208 55 K C 2.280 178.855 176.600 -0.041 0.000 1.047 55 K CA 1.650 57.887 56.287 -0.084 0.000 0.928 55 K CB -0.228 32.233 32.500 -0.065 0.000 0.716 55 K HN 0.688 nan 8.250 nan 0.000 0.446 56 R N 1.044 121.520 120.500 -0.040 0.000 2.189 56 R HA -0.022 4.310 4.340 -0.013 0.000 0.218 56 R C 0.274 176.589 176.300 0.025 0.000 1.074 56 R CA 0.411 56.510 56.100 -0.001 0.000 0.991 56 R CB -0.314 29.990 30.300 0.007 0.000 0.883 56 R HN -0.155 nan 8.270 nan 0.000 0.457 57 V N 4.864 124.803 119.914 0.042 0.000 2.452 57 V HA 0.062 4.174 4.120 -0.013 0.000 0.286 57 V C -2.046 174.076 176.094 0.046 0.000 0.995 57 V CA -0.946 61.394 62.300 0.067 0.000 1.116 57 V CB 0.525 32.420 31.823 0.120 0.000 0.954 57 V HN 0.259 nan 8.190 nan 0.000 0.473 58 P HA 0.210 nan 4.420 nan 0.000 0.263 58 P C 0.961 178.279 177.300 0.031 0.000 1.195 58 P CA 1.231 64.350 63.100 0.031 0.000 0.762 58 P CB 0.580 32.296 31.700 0.028 0.000 0.799 59 G N 2.073 110.891 108.800 0.029 0.000 2.176 59 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.253 59 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.253 59 G C 0.298 175.216 174.900 0.030 0.000 0.979 59 G CA 0.186 45.303 45.100 0.029 0.000 0.641 59 G HN 0.761 nan 8.290 nan 0.000 0.530 60 S N -0.888 114.832 115.700 0.033 0.000 2.560 60 S HA 0.529 4.991 4.470 -0.013 0.000 0.284 60 S C 0.291 174.909 174.600 0.030 0.000 1.327 60 S CA 0.097 58.317 58.200 0.033 0.000 1.055 60 S CB 2.460 65.677 63.200 0.030 0.000 0.868 60 S HN 1.562 nan 8.310 nan 0.000 0.506 61 V N 3.639 123.565 119.914 0.020 0.000 2.555 61 V HA 0.594 4.706 4.120 -0.013 0.000 0.302 61 V C -0.705 175.399 176.094 0.016 0.000 1.038 61 V CA -0.733 61.580 62.300 0.022 0.000 0.887 61 V CB 1.853 33.661 31.823 -0.025 0.000 0.991 61 V HN 0.894 nan 8.190 nan 0.000 0.434 62 V N 7.073 127.002 119.914 0.026 0.000 2.398 62 V HA 0.488 4.599 4.120 -0.013 0.000 0.286 62 V C -0.278 175.837 176.094 0.035 0.000 1.026 62 V CA -0.435 61.871 62.300 0.011 0.000 0.868 62 V CB 1.798 33.606 31.823 -0.025 0.000 0.982 62 V HN 0.663 nan 8.190 nan 0.000 0.443 63 V N 5.890 125.827 119.914 0.038 0.000 2.384 63 V HA 0.441 4.552 4.120 -0.013 0.000 0.287 63 V C -0.212 175.925 176.094 0.072 0.000 1.020 63 V CA -0.588 61.751 62.300 0.065 0.000 0.850 63 V CB 1.817 33.668 31.823 0.047 0.000 0.987 63 V HN 0.577 nan 8.190 nan 0.000 0.436 64 V N 4.754 124.718 119.914 0.084 0.000 2.334 64 V HA 0.415 4.527 4.120 -0.013 0.000 0.281 64 V C 0.413 176.571 176.094 0.107 0.000 1.016 64 V CA -0.344 61.993 62.300 0.062 0.000 0.832 64 V CB 1.875 33.708 31.823 0.017 0.000 0.999 64 V HN 0.999 nan 8.190 nan 0.000 0.439 65 S N 6.194 121.967 115.700 0.121 0.000 2.554 65 S HA 0.769 5.231 4.470 -0.013 0.000 0.278 65 S C -0.628 173.993 174.600 0.034 0.000 1.242 65 S CA -0.582 57.700 58.200 0.137 0.000 1.051 65 S CB 1.199 64.539 63.200 0.233 0.000 0.986 65 S HN 0.505 nan 8.310 nan 0.000 0.502 66 I N 3.309 123.865 120.570 -0.024 0.000 2.439 66 I HA 0.513 4.675 4.170 -0.013 0.000 0.283 66 I C -1.316 174.823 176.117 0.037 0.000 1.023 66 I CA -0.446 60.841 61.300 -0.022 0.000 1.100 66 I CB 1.286 39.257 38.000 -0.050 0.000 1.238 66 I HN 0.700 nan 8.210 nan 0.000 0.445 67 F N 6.968 126.844 119.950 -0.124 0.000 2.630 67 F HA 0.472 4.992 4.527 -0.010 0.000 0.325 67 F C -1.272 174.494 175.800 -0.056 0.000 1.184 67 F CA -0.777 57.154 58.000 -0.114 0.000 1.011 67 F CB 1.476 40.387 39.000 -0.149 0.000 1.268 67 F HN 0.002 nan 8.300 nan 0.000 0.480 68 V N 5.238 124.738 119.914 -0.691 0.000 2.353 68 V HA 0.200 4.312 4.120 -0.013 0.000 0.264 68 V C -0.026 175.495 176.094 -0.955 0.000 1.049 68 V CA -0.614 61.324 62.300 -0.603 0.000 0.896 68 V CB 0.635 32.256 31.823 -0.337 0.000 1.025 68 V HN 0.666 nan 8.190 nan 0.000 0.475 69 N N 8.536 126.832 118.700 -0.673 0.000 2.415 69 N HA 0.238 4.970 4.740 -0.013 0.000 0.250 69 N C -0.853 174.576 175.510 -0.134 0.000 1.127 69 N CA -1.939 50.881 53.050 -0.384 0.000 0.945 69 N CB 1.288 39.800 38.487 0.042 0.000 1.196 69 N HN 0.276 nan 8.380 nan 0.000 0.499 70 P HA -0.221 nan 4.420 nan 0.000 0.216 70 P C 1.317 178.585 177.300 -0.054 0.000 1.150 70 P CA 1.186 64.239 63.100 -0.078 0.000 0.843 70 P CB 0.202 31.861 31.700 -0.069 0.000 0.787 71 M N -1.726 117.839 119.600 -0.058 0.000 2.632 71 M HA -0.112 4.359 4.480 -0.013 0.000 0.256 71 M C 1.655 177.990 176.300 0.058 0.000 1.080 71 M CA 1.263 56.545 55.300 -0.030 0.000 1.084 71 M CB -0.068 32.498 32.600 -0.056 0.000 1.439 71 M HN 0.007 nan 8.290 nan 0.000 0.509 72 Q N -0.912 118.953 119.800 0.110 0.000 3.081 72 Q HA 0.379 4.711 4.340 -0.013 0.000 0.219 72 Q C -0.246 175.991 176.000 0.395 0.000 1.169 72 Q CA -0.198 55.764 55.803 0.264 0.000 0.309 72 Q CB 0.621 29.536 28.738 0.295 0.000 5.821 72 Q HN 0.386 nan 8.270 nan 0.000 0.320 86 P HA -0.076 nan 4.420 nan 0.000 0.213 86 P C 1.095 178.382 177.300 -0.022 0.000 1.170 86 P CA 2.141 65.226 63.100 -0.025 0.000 0.902 86 P CB -0.119 31.569 31.700 -0.019 0.000 0.789 87 D N -1.679 118.711 120.400 -0.017 0.000 2.312 87 D HA -0.136 4.496 4.640 -0.013 0.000 0.211 87 D C 1.591 177.883 176.300 -0.014 0.000 0.964 87 D CA 0.574 54.565 54.000 -0.015 0.000 0.877 87 D CB -0.915 39.878 40.800 -0.012 0.000 0.924 87 D HN 0.095 nan 8.370 nan 0.000 0.515 88 D N 0.463 120.855 120.400 -0.014 0.000 2.149 88 D HA -0.121 4.511 4.640 -0.013 0.000 0.201 88 D C 1.272 177.563 176.300 -0.014 0.000 0.972 88 D CA 0.781 54.775 54.000 -0.010 0.000 0.835 88 D CB -0.006 40.790 40.800 -0.006 0.000 0.966 88 D HN 0.040 nan 8.370 nan 0.000 0.476 89 D N 0.063 120.447 120.400 -0.026 0.000 2.117 89 D HA -0.087 4.545 4.640 -0.013 0.000 0.198 89 D C 2.327 178.608 176.300 -0.032 0.000 0.982 89 D CA 0.467 54.443 54.000 -0.040 0.000 0.828 89 D CB -0.216 40.545 40.800 -0.064 0.000 0.967 89 D HN 0.299 nan 8.370 nan 0.000 0.464 90 L N 0.774 121.982 121.223 -0.025 0.000 2.141 90 L HA -0.089 4.243 4.340 -0.013 0.000 0.209 90 L C 2.582 179.444 176.870 -0.014 0.000 1.094 90 L CA 0.815 55.643 54.840 -0.019 0.000 0.763 90 L CB -0.495 41.553 42.059 -0.019 0.000 0.908 90 L HN -0.053 nan 8.230 nan 0.000 0.437 91 A N 0.117 122.930 122.820 -0.012 0.000 1.859 91 A HA -0.280 4.032 4.320 -0.013 0.000 0.217 91 A C 2.275 179.856 177.584 -0.005 0.000 1.198 91 A CA 1.827 53.859 52.037 -0.007 0.000 0.629 91 A CB -0.624 18.372 19.000 -0.005 0.000 0.830 91 A HN 0.482 nan 8.150 nan 0.000 0.446 92 Q N -0.486 119.311 119.800 -0.004 0.000 2.112 92 Q HA -0.189 4.143 4.340 -0.013 0.000 0.206 92 Q C 2.200 178.199 176.000 -0.002 0.000 0.987 92 Q CA 1.644 57.447 55.803 0.001 0.000 0.858 92 Q CB -0.446 28.293 28.738 0.002 0.000 0.905 92 Q HN 0.731 nan 8.270 nan 0.000 0.420 93 L N -0.120 121.098 121.223 -0.007 0.000 2.005 93 L HA -0.154 4.178 4.340 -0.013 0.000 0.207 93 L C 2.699 179.570 176.870 0.001 0.000 1.072 93 L CA 1.043 55.880 54.840 -0.004 0.000 0.744 93 L CB -0.527 41.529 42.059 -0.005 0.000 0.895 93 L HN 0.168 nan 8.230 nan 0.000 0.433 94 R N 0.415 120.915 120.500 -0.001 0.000 2.097 94 R HA -0.235 4.097 4.340 -0.013 0.000 0.236 94 R C 2.373 178.673 176.300 -0.000 0.000 1.135 94 R CA 1.883 57.982 56.100 -0.001 0.000 0.934 94 R CB -0.423 29.873 30.300 -0.006 0.000 0.846 94 R HN 0.375 nan 8.270 nan 0.000 0.431 95 A N 0.717 123.537 122.820 -0.000 0.000 1.986 95 A HA -0.174 4.138 4.320 -0.013 0.000 0.220 95 A C 1.712 179.297 177.584 0.002 0.000 1.171 95 A CA 1.636 53.674 52.037 0.001 0.000 0.640 95 A CB -0.330 18.672 19.000 0.003 0.000 0.811 95 A HN 0.345 nan 8.150 nan 0.000 0.451 96 E N -1.296 118.905 120.200 0.002 0.000 2.502 96 E HA 0.161 4.503 4.350 -0.013 0.000 0.194 96 E C 1.218 177.818 176.600 -0.000 0.000 1.062 96 E CA 0.644 57.043 56.400 -0.000 0.000 0.867 96 E CB -0.343 29.354 29.700 -0.004 0.000 0.888 96 E HN 0.802 nan 8.360 nan 0.000 0.510 97 G N 1.245 110.048 108.800 0.005 0.000 2.176 97 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.252 97 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.252 97 G C 0.356 175.269 174.900 0.022 0.000 1.024 97 G CA 0.386 45.493 45.100 0.012 0.000 0.755 97 G HN 0.175 nan 8.290 nan 0.000 0.507 98 V N 0.279 120.205 119.914 0.020 0.000 2.479 98 V HA 0.162 4.274 4.120 -0.013 0.000 0.281 98 V C 1.533 177.668 176.094 0.068 0.000 1.031 98 V CA 0.823 63.144 62.300 0.034 0.000 1.038 98 V CB 1.303 33.138 31.823 0.019 0.000 0.981 98 V HN 0.568 nan 8.190 nan 0.000 0.478 99 E N 4.079 124.348 120.200 0.114 0.000 2.158 99 E HA 0.133 4.475 4.350 -0.013 0.000 0.191 99 E C 0.003 176.761 176.600 0.264 0.000 0.982 99 E CA 0.738 57.266 56.400 0.213 0.000 0.823 99 E CB 0.342 30.249 29.700 0.344 0.000 0.766 99 E HN 0.617 nan 8.360 nan 0.000 0.468 100 I N 0.315 121.002 120.570 0.194 0.000 2.498 100 I HA 0.407 4.568 4.170 -0.013 0.000 0.290 100 I C -0.857 175.351 176.117 0.153 0.000 1.032 100 I CA -0.931 60.497 61.300 0.213 0.000 1.073 100 I CB 2.125 40.265 38.000 0.234 0.000 1.251 100 I HN -0.147 nan 8.210 nan 0.000 0.426 101 A N 5.620 128.527 122.820 0.146 0.000 2.342 101 A HA 0.773 5.085 4.320 -0.013 0.000 0.323 101 A C -1.393 176.347 177.584 0.260 0.000 1.125 101 A CA -0.357 51.764 52.037 0.140 0.000 0.785 101 A CB 1.167 20.203 19.000 0.060 0.000 1.221 101 A HN 0.539 nan 8.150 nan 0.000 0.463 102 F N 3.116 123.111 119.950 0.074 0.000 2.427 102 F HA 0.598 5.118 4.527 -0.013 0.000 0.348 102 F C 0.163 175.996 175.800 0.054 0.000 1.125 102 F CA -0.848 57.202 58.000 0.084 0.000 0.989 102 F CB 1.940 40.975 39.000 0.058 0.000 1.165 102 F HN 0.470 nan 8.300 nan 0.000 0.442 103 T N 5.208 119.675 114.554 -0.146 0.000 3.410 103 T HA 0.438 4.779 4.350 -0.013 0.000 0.328 103 T C -3.050 171.482 174.700 -0.281 0.000 1.567 103 T CA -1.663 60.306 62.100 -0.217 0.000 1.626 103 T CB 0.529 69.370 68.868 -0.045 0.000 0.939 103 T HN 0.374 nan 8.240 nan 0.000 0.656 104 P HA 0.285 nan 4.420 nan 0.000 0.276 104 P C 0.441 177.641 177.300 -0.166 0.000 1.244 104 P CA -0.089 62.759 63.100 -0.420 0.000 0.801 104 P CB 0.979 32.229 31.700 -0.750 0.000 1.006 105 T N -1.873 112.642 114.554 -0.065 0.000 2.816 105 T HA 0.151 4.493 4.350 -0.013 0.000 0.282 105 T C 1.385 176.150 174.700 0.109 0.000 0.993 105 T CA -0.141 61.996 62.100 0.062 0.000 0.994 105 T CB -0.467 68.430 68.868 0.048 0.000 1.025 105 T HN 0.306 nan 8.240 nan 0.000 0.529 106 T N 1.053 115.771 114.554 0.273 0.000 2.777 106 T HA 0.009 4.351 4.350 -0.013 0.000 0.266 106 T C 2.383 177.225 174.700 0.236 0.000 1.040 106 T CA 1.207 63.546 62.100 0.397 0.000 1.141 106 T CB -0.772 68.302 68.868 0.343 0.000 0.868 106 T HN 0.782 nan 8.240 nan 0.000 0.444 107 A N 1.371 124.276 122.820 0.142 0.000 1.933 107 A HA 0.193 4.505 4.320 -0.013 0.000 0.218 107 A C 2.611 180.218 177.584 0.038 0.000 1.175 107 A CA 1.710 53.806 52.037 0.098 0.000 0.628 107 A CB -0.977 18.065 19.000 0.071 0.000 0.814 107 A HN 0.496 nan 8.150 nan 0.000 0.444 108 A N -0.832 121.982 122.820 -0.010 0.000 1.902 108 A HA -0.094 4.218 4.320 -0.013 0.000 0.217 108 A C 2.182 179.676 177.584 -0.150 0.000 1.181 108 A CA 1.885 53.887 52.037 -0.059 0.000 0.623 108 A CB -0.423 18.542 19.000 -0.058 0.000 0.818 108 A HN 0.430 nan 8.150 nan 0.000 0.443 109 M N -1.906 117.516 119.600 -0.297 0.000 2.236 109 M HA 0.018 4.490 4.480 -0.013 0.000 0.266 109 M C 0.163 176.095 176.300 -0.614 0.000 1.070 109 M CA 1.194 56.138 55.300 -0.593 0.000 1.137 109 M CB -0.806 31.148 32.600 -1.076 0.000 1.378 109 M HN 0.498 nan 8.290 nan 0.000 0.426 110 Y N 0.015 120.324 120.300 0.015 0.000 2.525 110 Y HA 0.246 4.788 4.550 -0.013 0.000 0.365 110 Y C -1.424 174.496 175.900 0.033 0.000 0.929 110 Y CA -1.755 56.370 58.100 0.043 0.000 1.196 110 Y CB -0.291 38.218 38.460 0.081 0.000 1.232 110 Y HN 0.153 nan 8.280 nan 0.000 0.613 111 P HA -0.133 nan 4.420 nan 0.000 0.222 111 P C 0.312 177.661 177.300 0.082 0.000 1.147 111 P CA 1.496 64.641 63.100 0.075 0.000 0.790 111 P CB 0.514 32.235 31.700 0.035 0.000 0.780 112 D N -0.615 119.843 120.400 0.097 0.000 2.463 112 D HA 0.224 4.856 4.640 -0.013 0.000 0.224 112 D C 1.354 177.709 176.300 0.092 0.000 1.174 112 D CA 0.375 54.423 54.000 0.080 0.000 0.829 112 D CB 0.568 41.405 40.800 0.061 0.000 0.993 112 D HN 0.081 nan 8.370 nan 0.000 0.497 113 G N 1.403 110.277 108.800 0.124 0.000 2.564 113 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.273 113 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.273 113 G C -0.029 174.918 174.900 0.077 0.000 1.242 113 G CA -0.561 44.591 45.100 0.087 0.000 0.951 113 G HN 0.314 nan 8.290 nan 0.000 0.564 114 L N 1.781 123.007 121.223 0.006 0.000 2.356 114 L HA 0.394 4.726 4.340 -0.013 0.000 0.282 114 L C 1.517 178.409 176.870 0.037 0.000 1.132 114 L CA -0.050 54.791 54.840 0.001 0.000 0.923 114 L CB 0.719 42.750 42.059 -0.046 0.000 1.278 114 L HN 0.735 nan 8.230 nan 0.000 0.436 115 R N 1.190 121.731 120.500 0.068 0.000 1.787 115 R HA 0.251 4.582 4.340 -0.013 0.000 0.132 115 R C 0.130 176.461 176.300 0.052 0.000 2.093 115 R CA -0.191 55.941 56.100 0.053 0.000 1.747 115 R CB 0.352 30.683 30.300 0.052 0.000 1.388 115 R HN 0.378 nan 8.270 nan 0.000 0.484 116 T N 1.972 116.559 114.554 0.055 0.000 2.834 116 T HA 0.214 4.556 4.350 -0.013 0.000 0.298 116 T C -0.093 174.652 174.700 0.075 0.000 0.966 116 T CA -0.002 62.127 62.100 0.049 0.000 1.141 116 T CB 1.048 69.933 68.868 0.028 0.000 0.905 116 T HN 0.563 nan 8.240 nan 0.000 0.535 117 T N -0.965 113.635 114.554 0.076 0.000 2.887 117 T HA 0.626 4.968 4.350 -0.013 0.000 0.292 117 T C -0.396 174.376 174.700 0.119 0.000 1.087 117 T CA -0.917 61.244 62.100 0.102 0.000 1.009 117 T CB 0.990 69.911 68.868 0.089 0.000 1.203 117 T HN 0.259 nan 8.240 nan 0.000 0.518 118 V N 2.146 122.149 119.914 0.149 0.000 2.461 118 V HA 0.434 4.546 4.120 -0.013 0.000 0.275 118 V C 0.074 176.244 176.094 0.126 0.000 1.047 118 V CA -0.390 62.024 62.300 0.191 0.000 0.955 118 V CB 0.986 32.938 31.823 0.215 0.000 0.988 118 V HN 0.935 nan 8.190 nan 0.000 0.471 119 Q N 7.444 127.320 119.800 0.127 0.000 2.390 119 Q HA 0.434 4.766 4.340 -0.013 0.000 0.249 119 Q C -2.434 173.587 176.000 0.035 0.000 0.996 119 Q CA -1.707 54.142 55.803 0.076 0.000 0.899 119 Q CB 1.123 29.904 28.738 0.072 0.000 1.216 119 Q HN 0.538 nan 8.270 nan 0.000 0.465 120 P HA 0.241 nan 4.420 nan 0.000 0.272 120 P C 0.052 177.317 177.300 -0.058 0.000 1.230 120 P CA -0.289 62.777 63.100 -0.056 0.000 0.788 120 P CB 0.631 32.310 31.700 -0.036 0.000 0.949 121 G N 1.503 110.243 108.800 -0.099 0.000 2.611 121 G HA2 0.186 4.138 3.960 -0.013 0.000 0.273 121 G HA3 0.186 4.138 3.960 -0.013 0.000 0.273 121 G C -1.466 173.392 174.900 -0.070 0.000 1.305 121 G CA -0.751 44.300 45.100 -0.080 0.000 1.010 121 G HN 0.335 nan 8.290 nan 0.000 0.509 122 P HA -0.094 nan 4.420 nan 0.000 0.220 122 P C 2.067 179.328 177.300 -0.065 0.000 1.148 122 P CA 0.238 63.309 63.100 -0.047 0.000 0.803 122 P CB 0.062 31.738 31.700 -0.041 0.000 0.782 123 L N 0.618 121.780 121.223 -0.101 0.000 2.089 123 L HA -0.190 4.142 4.340 -0.013 0.000 0.213 123 L C 2.302 179.082 176.870 -0.150 0.000 1.079 123 L CA 2.163 56.920 54.840 -0.138 0.000 0.758 123 L CB -1.478 40.470 42.059 -0.184 0.000 0.891 123 L HN -0.054 nan 8.230 nan 0.000 0.433 124 A N -0.864 121.874 122.820 -0.137 0.000 2.131 124 A HA -0.018 4.294 4.320 -0.013 0.000 0.220 124 A C 2.221 179.886 177.584 0.134 0.000 1.158 124 A CA 1.412 53.442 52.037 -0.011 0.000 0.665 124 A CB -0.950 18.088 19.000 0.062 0.000 0.795 124 A HN 0.583 nan 8.150 nan 0.000 0.460 125 A N -0.728 122.121 122.820 0.048 0.000 2.251 125 A HA 0.267 4.579 4.320 -0.013 0.000 0.209 125 A C 0.611 178.212 177.584 0.028 0.000 1.187 125 A CA -0.024 52.042 52.037 0.048 0.000 0.823 125 A CB -0.023 18.988 19.000 0.018 0.000 0.846 125 A HN 0.607 nan 8.150 nan 0.000 0.486 126 E N -1.140 119.068 120.200 0.012 0.000 2.264 126 E HA 0.622 4.964 4.350 -0.013 0.000 0.260 126 E C 0.186 176.758 176.600 -0.047 0.000 0.961 126 E CA -0.814 55.561 56.400 -0.041 0.000 0.834 126 E CB 1.224 30.872 29.700 -0.086 0.000 1.230 126 E HN 0.150 nan 8.360 nan 0.000 0.412 127 L N -0.231 120.880 121.223 -0.186 0.000 5.154 127 L HA -0.414 3.918 4.340 -0.013 0.000 0.053 127 L C 1.670 178.525 176.870 -0.025 0.000 3.137 127 L CA 1.433 56.035 54.840 -0.397 0.000 1.466 127 L CB -1.152 40.637 42.059 -0.450 0.000 2.980 127 L HN 0.611 nan 8.230 nan 0.000 0.938 128 E N 0.618 120.911 120.200 0.155 0.000 2.268 128 E HA -0.079 4.263 4.350 -0.013 0.000 0.195 128 E C 1.840 178.508 176.600 0.115 0.000 0.995 128 E CA 1.309 57.824 56.400 0.191 0.000 0.836 128 E CB -0.297 29.532 29.700 0.215 0.000 0.763 128 E HN 0.727 nan 8.360 nan 0.000 0.491 129 G N 0.272 109.215 108.800 0.238 0.000 2.920 129 G HA2 -0.009 3.943 3.960 -0.013 0.000 0.208 129 G HA3 -0.009 3.943 3.960 -0.013 0.000 0.208 129 G C 1.433 176.379 174.900 0.075 0.000 1.159 129 G CA 0.520 45.726 45.100 0.177 0.000 0.784 129 G HN 0.341 nan 8.290 nan 0.000 0.535 130 G N 1.860 110.692 108.800 0.053 0.000 2.464 130 G HA2 -0.041 3.911 3.960 -0.013 0.000 0.214 130 G HA3 -0.041 3.911 3.960 -0.013 0.000 0.214 130 G C 0.258 175.171 174.900 0.021 0.000 1.218 130 G CA 0.964 46.083 45.100 0.032 0.000 0.794 130 G HN 0.371 nan 8.290 nan 0.000 0.542 131 P HA -0.044 nan 4.420 nan 0.000 0.215 131 P C 0.351 177.633 177.300 -0.030 0.000 1.157 131 P CA 0.954 64.048 63.100 -0.011 0.000 0.874 131 P CB 0.090 31.773 31.700 -0.027 0.000 0.790 132 R N -0.764 119.707 120.500 -0.048 0.000 2.415 132 R HA 0.261 4.593 4.340 -0.013 0.000 0.292 132 R C -2.242 174.047 176.300 -0.019 0.000 1.295 132 R CA -1.413 54.649 56.100 -0.063 0.000 1.137 132 R CB 0.972 31.174 30.300 -0.164 0.000 1.135 132 R HN 0.125 nan 8.270 nan 0.000 0.560 133 P HA -0.014 nan 4.420 nan 0.000 0.249 133 P C 0.679 178.010 177.300 0.052 0.000 1.229 133 P CA 0.733 63.857 63.100 0.040 0.000 0.788 133 P CB 0.505 32.223 31.700 0.029 0.000 1.072 134 T N -6.972 107.605 114.554 0.038 0.000 3.087 134 T HA 0.094 4.436 4.350 -0.013 0.000 0.283 134 T C 1.462 176.178 174.700 0.026 0.000 0.956 134 T CA -0.023 62.099 62.100 0.038 0.000 0.894 134 T CB -0.903 67.980 68.868 0.026 0.000 1.160 134 T HN -0.057 nan 8.240 nan 0.000 0.532 135 H N 1.631 120.626 119.070 -0.126 0.000 2.289 135 H HA -0.028 4.520 4.556 -0.013 0.000 0.296 135 H C 1.291 176.509 175.328 -0.183 0.000 1.091 135 H CA 1.977 57.881 56.048 -0.240 0.000 1.274 135 H CB -0.739 28.712 29.762 -0.519 0.000 1.364 135 H HN 0.491 nan 8.280 nan 0.000 0.490 136 F N -0.222 119.594 119.950 -0.222 0.000 2.325 136 F HA 0.028 4.546 4.527 -0.014 0.000 0.299 136 F C 2.746 178.458 175.800 -0.147 0.000 1.090 136 F CA 0.360 58.200 58.000 -0.267 0.000 1.392 136 F CB -0.251 38.664 39.000 -0.142 0.000 1.053 136 F HN 0.352 nan 8.300 nan 0.000 0.521 137 A N 0.584 123.453 122.820 0.083 0.000 1.877 137 A HA -0.096 4.216 4.320 -0.013 0.000 0.216 137 A C 2.521 180.142 177.584 0.061 0.000 1.186 137 A CA 1.843 53.921 52.037 0.068 0.000 0.620 137 A CB -1.532 17.505 19.000 0.062 0.000 0.822 137 A HN 0.386 nan 8.150 nan 0.000 0.443 138 G N -0.568 108.249 108.800 0.029 0.000 2.421 138 G HA2 -0.105 3.847 3.960 -0.013 0.000 0.216 138 G HA3 -0.105 3.847 3.960 -0.013 0.000 0.216 138 G C 1.526 176.479 174.900 0.088 0.000 1.171 138 G CA 1.261 46.398 45.100 0.062 0.000 0.775 138 G HN 0.314 nan 8.290 nan 0.000 0.543 139 V N 1.078 120.988 119.914 -0.006 0.000 2.255 139 V HA -0.156 3.956 4.120 -0.013 0.000 0.247 139 V C 2.919 179.067 176.094 0.090 0.000 1.051 139 V CA 1.571 63.897 62.300 0.044 0.000 1.018 139 V CB -0.503 31.302 31.823 -0.031 0.000 0.641 139 V HN 0.331 nan 8.190 nan 0.000 0.445 140 L N -0.417 120.845 121.223 0.066 0.000 2.093 140 L HA -0.157 4.175 4.340 -0.013 0.000 0.208 140 L C 2.628 179.568 176.870 0.118 0.000 1.085 140 L CA 1.869 56.745 54.840 0.059 0.000 0.755 140 L CB -1.070 40.998 42.059 0.015 0.000 0.904 140 L HN 0.399 nan 8.230 nan 0.000 0.435 141 T N -0.596 114.044 114.554 0.143 0.000 2.708 141 T HA -0.202 4.139 4.350 -0.013 0.000 0.266 141 T C 1.913 176.731 174.700 0.196 0.000 1.037 141 T CA 1.457 63.666 62.100 0.181 0.000 1.146 141 T CB -0.311 68.678 68.868 0.202 0.000 0.865 141 T HN 0.115 nan 8.240 nan 0.000 0.435 142 V N 1.086 121.138 119.914 0.231 0.000 2.427 142 V HA -0.110 4.001 4.120 -0.013 0.000 0.248 142 V C 2.468 178.681 176.094 0.198 0.000 1.051 142 V CA 1.307 63.750 62.300 0.238 0.000 1.048 142 V CB -0.338 31.696 31.823 0.352 0.000 0.666 142 V HN 0.333 nan 8.190 nan 0.000 0.456 143 V N -0.228 119.807 119.914 0.201 0.000 2.358 143 V HA -0.189 3.923 4.120 -0.013 0.000 0.246 143 V C 2.400 178.595 176.094 0.169 0.000 1.047 143 V CA 1.983 64.410 62.300 0.212 0.000 1.035 143 V CB -0.602 31.349 31.823 0.213 0.000 0.658 143 V HN 0.561 nan 8.190 nan 0.000 0.452 144 L N 0.435 121.747 121.223 0.149 0.000 2.012 144 L HA -0.209 4.123 4.340 -0.013 0.000 0.210 144 L C 2.389 179.321 176.870 0.104 0.000 1.073 144 L CA 2.046 56.971 54.840 0.141 0.000 0.748 144 L CB -0.775 41.390 42.059 0.177 0.000 0.891 144 L HN 0.241 nan 8.230 nan 0.000 0.431 145 K N -0.824 119.631 120.400 0.092 0.000 2.057 145 K HA -0.149 4.162 4.320 -0.013 0.000 0.207 145 K C 2.049 178.678 176.600 0.049 0.000 1.049 145 K CA 1.769 58.081 56.287 0.042 0.000 0.931 145 K CB -0.365 32.130 32.500 -0.008 0.000 0.714 145 K HN 0.328 nan 8.250 nan 0.000 0.440 146 L N 0.817 122.097 121.223 0.095 0.000 2.046 146 L HA -0.173 4.159 4.340 -0.013 0.000 0.208 146 L C 2.240 179.157 176.870 0.077 0.000 1.077 146 L CA 1.031 55.946 54.840 0.125 0.000 0.747 146 L CB -0.496 41.675 42.059 0.186 0.000 0.896 146 L HN 0.146 nan 8.230 nan 0.000 0.432 147 L N -0.798 120.476 121.223 0.085 0.000 2.083 147 L HA -0.195 4.137 4.340 -0.013 0.000 0.209 147 L C 2.772 179.653 176.870 0.018 0.000 1.083 147 L CA 0.911 55.786 54.840 0.058 0.000 0.752 147 L CB -0.556 41.552 42.059 0.083 0.000 0.899 147 L HN 0.356 nan 8.230 nan 0.000 0.433 148 Q N -0.204 119.605 119.800 0.015 0.000 2.172 148 Q HA -0.045 4.287 4.340 -0.013 0.000 0.200 148 Q C 2.313 178.280 176.000 -0.055 0.000 0.964 148 Q CA 1.301 57.095 55.803 -0.015 0.000 0.855 148 Q CB 0.044 28.776 28.738 -0.011 0.000 0.918 148 Q HN 0.572 nan 8.270 nan 0.000 0.444 149 I N -0.290 120.238 120.570 -0.070 0.000 2.333 149 I HA -0.173 3.989 4.170 -0.013 0.000 0.246 149 I C 1.991 177.985 176.117 -0.206 0.000 1.106 149 I CA 0.729 61.940 61.300 -0.150 0.000 1.411 149 I CB 0.113 38.011 38.000 -0.169 0.000 1.082 149 I HN -0.075 nan 8.210 nan 0.000 0.420 150 V N -0.662 119.155 119.914 -0.162 0.000 3.174 150 V HA 0.055 4.167 4.120 -0.013 0.000 0.254 150 V C 0.692 176.722 176.094 -0.107 0.000 1.120 150 V CA 0.102 62.304 62.300 -0.163 0.000 1.114 150 V CB -0.610 31.146 31.823 -0.112 0.000 0.756 150 V HN 0.413 nan 8.190 nan 0.000 0.467 151 R N -0.166 120.293 120.500 -0.069 0.000 3.022 151 R HA -0.145 4.186 4.340 -0.013 0.000 0.248 151 R C -2.410 173.867 176.300 -0.038 0.000 0.874 151 R CA 0.461 56.533 56.100 -0.047 0.000 0.626 151 R CB -1.790 28.475 30.300 -0.058 0.000 1.255 151 R HN 0.433 nan 8.270 nan 0.000 0.496 152 P HA 0.113 nan 4.420 nan 0.000 0.276 152 P C -0.223 177.073 177.300 -0.006 0.000 1.244 152 P CA -0.388 62.708 63.100 -0.005 0.000 0.801 152 P CB 0.852 32.563 31.700 0.019 0.000 1.006 153 D N 0.087 120.488 120.400 0.001 0.000 2.144 153 D HA -0.051 4.580 4.640 -0.013 0.000 0.200 153 D C 0.525 176.808 176.300 -0.027 0.000 0.978 153 D CA 1.398 55.395 54.000 -0.005 0.000 0.833 153 D CB 0.149 40.953 40.800 0.008 0.000 0.961 153 D HN 0.278 nan 8.370 nan 0.000 0.470 154 R N -0.171 120.310 120.500 -0.032 0.000 2.673 154 R HA 0.590 4.922 4.340 -0.013 0.000 0.281 154 R C -1.692 174.483 176.300 -0.209 0.000 0.991 154 R CA -0.714 55.276 56.100 -0.184 0.000 0.896 154 R CB 3.081 33.191 30.300 -0.317 0.000 1.201 154 R HN -0.128 nan 8.270 nan 0.000 0.457 155 V N 3.814 123.538 119.914 -0.317 0.000 2.555 155 V HA 0.621 4.732 4.120 -0.013 0.000 0.302 155 V C -1.539 174.289 176.094 -0.444 0.000 1.038 155 V CA -0.611 61.560 62.300 -0.215 0.000 0.887 155 V CB 1.436 33.245 31.823 -0.024 0.000 0.991 155 V HN 0.555 nan 8.190 nan 0.000 0.434 156 F N 6.558 126.321 119.950 -0.311 0.000 2.467 156 F HA 0.719 5.237 4.527 -0.014 0.000 0.336 156 F C -0.414 175.073 175.800 -0.523 0.000 1.123 156 F CA -0.709 57.147 58.000 -0.241 0.000 0.964 156 F CB 1.579 40.512 39.000 -0.111 0.000 1.136 156 F HN 0.311 nan 8.300 nan 0.000 0.447 157 F N 0.449 120.517 119.950 0.197 0.000 2.576 157 F HA 0.660 5.178 4.527 -0.015 0.000 0.313 157 F C 0.641 176.529 175.800 0.147 0.000 1.078 157 F CA -1.314 56.780 58.000 0.156 0.000 0.921 157 F CB 1.863 40.922 39.000 0.098 0.000 1.232 157 F HN 0.591 nan 8.300 nan 0.000 0.459 158 G N 0.883 109.883 108.800 0.333 0.000 2.491 158 G HA2 0.178 4.130 3.960 -0.013 0.000 0.242 158 G HA3 0.178 4.130 3.960 -0.013 0.000 0.242 158 G C 0.360 175.405 174.900 0.241 0.000 1.266 158 G CA -0.344 44.900 45.100 0.240 0.000 0.844 158 G HN 0.872 nan 8.290 nan 0.000 0.571 159 E N 0.675 121.004 120.200 0.216 0.000 2.418 159 E HA -0.104 4.238 4.350 -0.013 0.000 0.197 159 E C 2.107 178.862 176.600 0.258 0.000 1.026 159 E CA 0.361 56.918 56.400 0.262 0.000 0.862 159 E CB 0.188 30.048 29.700 0.266 0.000 0.799 159 E HN 0.672 nan 8.360 nan 0.000 0.518 160 K N 1.246 121.762 120.400 0.194 0.000 2.103 160 K HA -0.135 4.177 4.320 -0.013 0.000 0.207 160 K C 0.220 176.930 176.600 0.184 0.000 1.048 160 K CA 1.058 57.443 56.287 0.164 0.000 0.930 160 K CB 0.188 32.770 32.500 0.136 0.000 0.716 160 K HN -0.027 nan 8.250 nan 0.000 0.444 161 D N 0.613 121.131 120.400 0.196 0.000 2.564 161 D HA -0.014 4.617 4.640 -0.013 0.000 0.226 161 D C 0.024 176.423 176.300 0.165 0.000 1.149 161 D CA -0.085 54.025 54.000 0.182 0.000 0.994 161 D CB 0.498 41.409 40.800 0.186 0.000 1.029 161 D HN 0.242 nan 8.370 nan 0.000 0.517 162 Y N 1.824 122.161 120.300 0.061 0.000 2.220 162 Y HA -0.186 4.356 4.550 -0.013 0.000 0.291 162 Y C 2.468 178.348 175.900 -0.034 0.000 1.129 162 Y CA 1.600 59.713 58.100 0.022 0.000 1.161 162 Y CB 0.307 38.783 38.460 0.026 0.000 0.997 162 Y HN 0.221 nan 8.280 nan 0.000 0.522 163 Q N 0.224 120.055 119.800 0.052 0.000 2.112 163 Q HA -0.348 3.984 4.340 -0.013 0.000 0.206 163 Q C 2.386 178.178 176.000 -0.347 0.000 0.987 163 Q CA 2.282 58.001 55.803 -0.142 0.000 0.858 163 Q CB -0.245 28.456 28.738 -0.062 0.000 0.905 163 Q HN 0.723 nan 8.270 nan 0.000 0.420 164 Q N -0.098 119.604 119.800 -0.162 0.000 2.020 164 Q HA -0.218 4.114 4.340 -0.013 0.000 0.202 164 Q C 2.157 177.962 176.000 -0.325 0.000 0.982 164 Q CA 1.573 57.282 55.803 -0.156 0.000 0.838 164 Q CB -0.302 28.504 28.738 0.114 0.000 0.899 164 Q HN 0.450 nan 8.270 nan 0.000 0.423 165 L N 0.561 121.589 121.223 -0.324 0.000 2.042 165 L HA -0.154 4.178 4.340 -0.013 0.000 0.210 165 L C 2.228 178.841 176.870 -0.428 0.000 1.076 165 L CA 1.600 56.198 54.840 -0.403 0.000 0.749 165 L CB -0.724 41.147 42.059 -0.313 0.000 0.893 165 L HN 0.191 nan 8.230 nan 0.000 0.432 166 V N -0.482 119.135 119.914 -0.495 0.000 2.358 166 V HA -0.288 3.824 4.120 -0.013 0.000 0.246 166 V C 2.607 178.497 176.094 -0.340 0.000 1.047 166 V CA 1.881 63.930 62.300 -0.419 0.000 1.035 166 V CB -0.497 31.085 31.823 -0.401 0.000 0.658 166 V HN 0.450 nan 8.190 nan 0.000 0.452 167 L N -0.703 120.289 121.223 -0.386 0.000 2.042 167 L HA -0.214 4.118 4.340 -0.013 0.000 0.210 167 L C 2.336 179.023 176.870 -0.305 0.000 1.076 167 L CA 1.717 56.339 54.840 -0.364 0.000 0.749 167 L CB -0.523 41.251 42.059 -0.474 0.000 0.893 167 L HN 0.264 nan 8.230 nan 0.000 0.432 168 I N -0.604 119.768 120.570 -0.329 0.000 2.208 168 I HA -0.316 3.846 4.170 -0.013 0.000 0.245 168 I C 2.737 178.724 176.117 -0.216 0.000 1.097 168 I CA 1.332 62.456 61.300 -0.294 0.000 1.363 168 I CB -0.343 37.373 38.000 -0.474 0.000 1.051 168 I HN 0.177 nan 8.210 nan 0.000 0.413 169 R N 0.374 120.744 120.500 -0.218 0.000 2.083 169 R HA -0.225 4.107 4.340 -0.013 0.000 0.237 169 R C 2.304 178.507 176.300 -0.162 0.000 1.137 169 R CA 1.565 57.568 56.100 -0.162 0.000 0.951 169 R CB -0.523 29.679 30.300 -0.163 0.000 0.851 169 R HN 0.530 nan 8.270 nan 0.000 0.434 170 Q N 0.540 120.221 119.800 -0.199 0.000 2.050 170 Q HA -0.175 4.157 4.340 -0.013 0.000 0.202 170 Q C 2.295 178.139 176.000 -0.259 0.000 0.980 170 Q CA 1.287 56.965 55.803 -0.208 0.000 0.840 170 Q CB -0.256 28.349 28.738 -0.221 0.000 0.898 170 Q HN 0.215 nan 8.270 nan 0.000 0.424 171 L N 0.398 121.449 121.223 -0.286 0.000 1.990 171 L HA -0.203 4.128 4.340 -0.013 0.000 0.213 171 L C 2.186 178.905 176.870 -0.251 0.000 1.072 171 L CA 1.615 56.236 54.840 -0.365 0.000 0.755 171 L CB -0.577 41.337 42.059 -0.242 0.000 0.889 171 L HN -0.019 nan 8.230 nan 0.000 0.432 172 V N 0.060 119.898 119.914 -0.127 0.000 2.343 172 V HA -0.289 3.823 4.120 -0.013 0.000 0.247 172 V C 2.773 178.843 176.094 -0.040 0.000 1.051 172 V CA 1.728 64.000 62.300 -0.046 0.000 1.036 172 V CB -1.259 30.544 31.823 -0.034 0.000 0.654 172 V HN 0.661 nan 8.190 nan 0.000 0.451 173 A N -0.184 122.590 122.820 -0.077 0.000 1.873 173 A HA -0.206 4.106 4.320 -0.013 0.000 0.215 173 A C 1.991 179.548 177.584 -0.045 0.000 1.186 173 A CA 1.866 53.870 52.037 -0.056 0.000 0.616 173 A CB -0.600 18.357 19.000 -0.071 0.000 0.823 173 A HN 0.524 nan 8.150 nan 0.000 0.442 174 D N -0.672 119.658 120.400 -0.117 0.000 2.144 174 D HA -0.056 4.576 4.640 -0.013 0.000 0.200 174 D C 1.165 177.536 176.300 0.119 0.000 0.978 174 D CA 0.952 54.890 54.000 -0.102 0.000 0.833 174 D CB -0.337 40.281 40.800 -0.303 0.000 0.961 174 D HN 0.624 nan 8.370 nan 0.000 0.470 175 F N 0.013 119.951 119.950 -0.019 0.000 2.660 175 F HA 0.097 4.619 4.527 -0.008 0.000 0.302 175 F C 0.033 175.825 175.800 -0.013 0.000 1.103 175 F CA -0.676 57.316 58.000 -0.013 0.000 1.340 175 F CB -0.370 38.625 39.000 -0.008 0.000 1.048 175 F HN -0.186 nan 8.300 nan 0.000 0.551 176 N N 1.223 120.011 118.700 0.147 0.000 2.716 176 N HA -0.218 4.514 4.740 -0.013 0.000 0.250 176 N C -0.650 174.898 175.510 0.065 0.000 1.033 176 N CA 0.279 53.374 53.050 0.076 0.000 0.727 176 N CB -1.728 36.794 38.487 0.057 0.000 0.950 176 N HN 0.309 nan 8.380 nan 0.000 0.541 177 L N -0.341 120.927 121.223 0.075 0.000 2.426 177 L HA 0.196 4.528 4.340 -0.013 0.000 0.271 177 L C 0.805 177.691 176.870 0.027 0.000 1.169 177 L CA 0.034 54.908 54.840 0.057 0.000 0.836 177 L CB 0.469 42.570 42.059 0.071 0.000 1.112 177 L HN 0.116 nan 8.230 nan 0.000 0.465 178 D N 2.661 123.072 120.400 0.017 0.000 2.590 178 D HA 0.367 4.999 4.640 -0.013 0.000 0.280 178 D C -1.115 175.184 176.300 -0.002 0.000 1.197 178 D CA -0.047 53.955 54.000 0.004 0.000 0.967 178 D CB 0.794 41.594 40.800 0.000 0.000 0.987 178 D HN 0.161 nan 8.370 nan 0.000 0.508 179 V N 1.289 121.201 119.914 -0.004 0.000 2.841 179 V HA 0.805 4.917 4.120 -0.013 0.000 0.310 179 V C -0.937 175.140 176.094 -0.029 0.000 1.090 179 V CA -0.784 61.508 62.300 -0.013 0.000 0.930 179 V CB 1.865 33.689 31.823 0.003 0.000 1.014 179 V HN 0.414 nan 8.190 nan 0.000 0.425 180 A N 5.537 128.322 122.820 -0.058 0.000 2.366 180 A HA 0.693 5.005 4.320 -0.013 0.000 0.272 180 A C -0.464 177.045 177.584 -0.125 0.000 1.135 180 A CA -0.293 51.692 52.037 -0.087 0.000 0.804 180 A CB 0.794 19.731 19.000 -0.105 0.000 1.064 180 A HN 1.071 nan 8.150 nan 0.000 0.499 181 V N 3.946 123.810 119.914 -0.083 0.000 2.383 181 V HA 0.317 4.429 4.120 -0.013 0.000 0.275 181 V C -0.147 175.888 176.094 -0.098 0.000 1.036 181 V CA -0.306 61.967 62.300 -0.044 0.000 0.889 181 V CB 1.222 33.055 31.823 0.015 0.000 0.985 181 V HN 0.587 nan 8.190 nan 0.000 0.459 182 V N 4.407 124.209 119.914 -0.186 0.000 2.357 182 V HA 0.616 4.728 4.120 -0.013 0.000 0.284 182 V C 0.744 176.864 176.094 0.043 0.000 1.018 182 V CA -0.452 61.748 62.300 -0.165 0.000 0.841 182 V CB 1.553 33.090 31.823 -0.478 0.000 0.991 182 V HN 0.923 nan 8.190 nan 0.000 0.437 183 G N 3.623 112.478 108.800 0.091 0.000 2.338 183 G HA2 0.529 4.481 3.960 -0.013 0.000 0.298 183 G HA3 0.529 4.481 3.960 -0.013 0.000 0.298 183 G C -0.686 174.317 174.900 0.171 0.000 1.140 183 G CA -0.306 44.889 45.100 0.157 0.000 0.860 183 G HN 0.535 nan 8.290 nan 0.000 0.470 184 V N 5.116 125.150 119.914 0.199 0.000 2.370 184 V HA 0.258 4.370 4.120 -0.013 0.000 0.283 184 V C -1.896 174.288 176.094 0.149 0.000 1.023 184 V CA -1.609 60.797 62.300 0.176 0.000 0.857 184 V CB 1.846 33.781 31.823 0.187 0.000 0.985 184 V HN 0.587 nan 8.190 nan 0.000 0.443 185 P HA 0.016 nan 4.420 nan 0.000 0.263 185 P C 0.138 177.496 177.300 0.096 0.000 1.175 185 P CA 0.286 63.448 63.100 0.104 0.000 0.761 185 P CB 0.136 31.884 31.700 0.080 0.000 0.794 186 T N 2.689 117.298 114.554 0.092 0.000 2.871 186 T HA 0.090 4.432 4.350 -0.013 0.000 0.296 186 T C 0.436 175.173 174.700 0.061 0.000 0.998 186 T CA -0.117 62.032 62.100 0.082 0.000 1.162 186 T CB -0.073 68.839 68.868 0.073 0.000 0.947 186 T HN 0.050 nan 8.240 nan 0.000 0.536 187 V N 5.996 125.945 119.914 0.058 0.000 2.583 187 V HA 0.317 4.429 4.120 -0.013 0.000 0.287 187 V C 0.678 176.783 176.094 0.019 0.000 1.051 187 V CA -0.197 62.129 62.300 0.043 0.000 1.010 187 V CB 0.638 32.493 31.823 0.055 0.000 0.988 187 V HN 0.734 nan 8.190 nan 0.000 0.478 188 R N 2.966 123.475 120.500 0.014 0.000 2.740 188 R HA 0.473 4.805 4.340 -0.013 0.000 0.282 188 R C -0.337 175.961 176.300 -0.004 0.000 0.969 188 R CA -0.862 55.239 56.100 0.002 0.000 0.918 188 R CB 2.125 32.431 30.300 0.010 0.000 1.175 188 R HN 0.708 nan 8.270 nan 0.000 0.464 189 E N 0.630 120.821 120.200 -0.014 0.000 2.455 189 E HA -0.066 4.276 4.350 -0.013 0.000 0.259 189 E C 0.868 177.467 176.600 -0.002 0.000 1.245 189 E CA 0.250 56.643 56.400 -0.011 0.000 1.013 189 E CB 0.439 30.130 29.700 -0.016 0.000 0.978 189 E HN 0.716 nan 8.360 nan 0.000 0.479 190 A N 1.769 124.589 122.820 -0.000 0.000 1.972 190 A HA -0.196 4.116 4.320 -0.013 0.000 0.219 190 A C 1.565 179.151 177.584 0.002 0.000 1.169 190 A CA 1.923 53.961 52.037 0.003 0.000 0.635 190 A CB -0.416 18.586 19.000 0.003 0.000 0.810 190 A HN 0.688 nan 8.150 nan 0.000 0.446 191 D N -2.211 118.189 120.400 0.000 0.000 2.355 191 D HA 0.228 4.860 4.640 -0.013 0.000 0.218 191 D C 1.203 177.504 176.300 0.002 0.000 1.004 191 D CA 1.161 55.161 54.000 0.000 0.000 0.880 191 D CB -0.429 40.370 40.800 -0.001 0.000 0.911 191 D HN 0.810 nan 8.370 nan 0.000 0.528 192 G N 0.068 108.869 108.800 0.003 0.000 2.195 192 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.224 192 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.224 192 G C -0.026 174.875 174.900 0.002 0.000 0.990 192 G CA -0.018 45.085 45.100 0.006 0.000 0.639 192 G HN 0.482 nan 8.290 nan 0.000 0.514 193 L N 2.196 123.416 121.223 -0.004 0.000 2.499 193 L HA 0.687 5.019 4.340 -0.013 0.000 0.273 193 L C 0.971 177.834 176.870 -0.012 0.000 1.195 193 L CA 0.295 55.131 54.840 -0.007 0.000 0.882 193 L CB 0.459 42.512 42.059 -0.010 0.000 1.133 193 L HN 0.985 nan 8.230 nan 0.000 0.483 194 A N 6.817 129.633 122.820 -0.007 0.000 2.524 194 A HA 0.229 4.541 4.320 -0.013 0.000 0.250 194 A C 0.456 178.019 177.584 -0.036 0.000 1.078 194 A CA -0.283 51.751 52.037 -0.005 0.000 0.761 194 A CB -0.305 18.704 19.000 0.015 0.000 1.012 194 A HN 0.865 nan 8.150 nan 0.000 0.500 195 M N 2.445 122.002 119.600 -0.072 0.000 2.248 195 M HA 0.236 4.708 4.480 -0.013 0.000 0.345 195 M C 0.544 176.715 176.300 -0.216 0.000 1.243 195 M CA 0.913 56.090 55.300 -0.204 0.000 1.090 195 M CB 0.489 32.899 32.600 -0.318 0.000 1.683 195 M HN 0.821 nan 8.290 nan 0.000 0.450 196 S N 1.026 116.576 115.700 -0.250 0.000 2.543 196 S HA 0.215 4.677 4.470 -0.013 0.000 0.274 196 S C 0.404 175.009 174.600 0.008 0.000 1.149 196 S CA -0.635 57.534 58.200 -0.052 0.000 0.866 196 S CB 1.852 65.079 63.200 0.045 0.000 1.111 196 S HN 0.720 nan 8.310 nan 0.000 0.457 197 S N 1.612 117.422 115.700 0.183 0.000 2.374 197 S HA -0.124 4.338 4.470 -0.013 0.000 0.227 197 S C 1.770 176.497 174.600 0.211 0.000 1.037 197 S CA 1.822 60.156 58.200 0.223 0.000 1.024 197 S CB -0.363 62.976 63.200 0.232 0.000 0.861 197 S HN 0.708 nan 8.310 nan 0.000 0.456 198 R N 1.009 121.615 120.500 0.178 0.000 2.193 198 R HA 0.025 4.357 4.340 -0.013 0.000 0.229 198 R C 1.626 178.057 176.300 0.219 0.000 1.110 198 R CA 1.169 57.383 56.100 0.191 0.000 0.988 198 R CB -0.381 29.931 30.300 0.019 0.000 0.871 198 R HN 0.378 nan 8.270 nan 0.000 0.458 199 N N 1.357 120.130 118.700 0.121 0.000 2.364 199 N HA -0.183 4.549 4.740 -0.013 0.000 0.183 199 N C 1.626 177.189 175.510 0.089 0.000 1.022 199 N CA 1.285 54.382 53.050 0.078 0.000 0.883 199 N CB -0.198 38.299 38.487 0.016 0.000 0.965 199 N HN 0.445 nan 8.380 nan 0.000 0.438 200 R N -0.578 119.987 120.500 0.107 0.000 2.148 200 R HA -0.022 4.310 4.340 -0.013 0.000 0.223 200 R C 1.438 177.738 176.300 0.001 0.000 1.088 200 R CA 0.853 56.973 56.100 0.033 0.000 0.985 200 R CB -0.795 29.496 30.300 -0.016 0.000 0.880 200 R HN 0.113 nan 8.270 nan 0.000 0.451 201 Y N 1.833 122.138 120.300 0.008 0.000 2.165 201 Y HA -0.063 4.479 4.550 -0.014 0.000 0.286 201 Y C 0.836 176.737 175.900 0.002 0.000 1.155 201 Y CA 0.704 58.807 58.100 0.006 0.000 1.164 201 Y CB -0.274 38.191 38.460 0.008 0.000 0.978 201 Y HN -0.036 nan 8.280 nan 0.000 0.513 202 L N 2.753 124.061 121.223 0.142 0.000 2.534 202 L HA 0.005 4.336 4.340 -0.013 0.000 0.271 202 L C 0.377 177.273 176.870 0.042 0.000 1.178 202 L CA -0.448 54.441 54.840 0.081 0.000 0.907 202 L CB -0.133 41.960 42.059 0.058 0.000 1.164 202 L HN 0.244 nan 8.230 nan 0.000 0.482 203 D N 4.300 124.721 120.400 0.035 0.000 2.354 203 D HA 0.016 4.648 4.640 -0.013 0.000 0.238 203 D C -1.932 174.376 176.300 0.013 0.000 1.250 203 D CA -1.472 52.538 54.000 0.018 0.000 0.911 203 D CB 0.273 41.082 40.800 0.015 0.000 1.163 203 D HN 0.262 nan 8.370 nan 0.000 0.456 204 P HA -0.061 nan 4.420 nan 0.000 0.225 204 P C 0.970 178.273 177.300 0.005 0.000 1.148 204 P CA 1.491 64.594 63.100 0.005 0.000 0.779 204 P CB 0.082 31.783 31.700 0.002 0.000 0.780 205 A N -0.258 122.565 122.820 0.006 0.000 1.874 205 A HA -0.164 4.148 4.320 -0.013 0.000 0.214 205 A C 2.215 179.801 177.584 0.005 0.000 1.189 205 A CA 1.060 53.099 52.037 0.004 0.000 0.615 205 A CB -1.046 17.956 19.000 0.004 0.000 0.830 205 A HN 0.127 nan 8.150 nan 0.000 0.443 206 Q N -0.883 118.922 119.800 0.009 0.000 2.124 206 Q HA -0.210 4.122 4.340 -0.013 0.000 0.202 206 Q C 2.287 178.293 176.000 0.009 0.000 0.977 206 Q CA 1.634 57.443 55.803 0.010 0.000 0.850 206 Q CB -0.201 28.549 28.738 0.019 0.000 0.901 206 Q HN 0.530 nan 8.270 nan 0.000 0.429 207 R N 1.061 121.567 120.500 0.011 0.000 2.092 207 R HA -0.074 4.258 4.340 -0.013 0.000 0.231 207 R C 1.924 178.226 176.300 0.003 0.000 1.119 207 R CA 1.590 57.696 56.100 0.009 0.000 0.970 207 R CB -0.623 29.684 30.300 0.011 0.000 0.864 207 R HN 0.235 nan 8.270 nan 0.000 0.440 208 A N 0.151 122.973 122.820 0.002 0.000 1.897 208 A HA 0.076 4.388 4.320 -0.013 0.000 0.215 208 A C 2.336 179.919 177.584 -0.002 0.000 1.181 208 A CA 1.467 53.503 52.037 -0.000 0.000 0.620 208 A CB -0.952 18.048 19.000 -0.000 0.000 0.821 208 A HN 0.456 nan 8.150 nan 0.000 0.443 209 A N -0.144 122.674 122.820 -0.002 0.000 2.015 209 A HA 0.223 4.535 4.320 -0.013 0.000 0.219 209 A C 2.390 179.969 177.584 -0.008 0.000 1.163 209 A CA 1.718 53.752 52.037 -0.005 0.000 0.646 209 A CB -0.828 18.169 19.000 -0.006 0.000 0.806 209 A HN 1.024 nan 8.150 nan 0.000 0.448 210 A N -0.420 122.397 122.820 -0.006 0.000 2.019 210 A HA -0.007 4.304 4.320 -0.013 0.000 0.219 210 A C 2.087 179.665 177.584 -0.010 0.000 1.164 210 A CA 1.593 53.625 52.037 -0.009 0.000 0.644 210 A CB -0.818 18.179 19.000 -0.004 0.000 0.805 210 A HN 0.387 nan 8.150 nan 0.000 0.449 211 V N -0.137 119.773 119.914 -0.007 0.000 2.568 211 V HA -0.304 3.808 4.120 -0.013 0.000 0.253 211 V C 2.962 179.052 176.094 -0.007 0.000 1.072 211 V CA 1.716 64.013 62.300 -0.005 0.000 1.084 211 V CB -1.180 30.641 31.823 -0.004 0.000 0.676 211 V HN 0.635 nan 8.190 nan 0.000 0.469 212 A N -0.380 122.435 122.820 -0.009 0.000 2.024 212 A HA -0.188 4.124 4.320 -0.013 0.000 0.220 212 A C 2.095 179.671 177.584 -0.014 0.000 1.164 212 A CA 1.790 53.821 52.037 -0.011 0.000 0.643 212 A CB -0.415 18.577 19.000 -0.013 0.000 0.806 212 A HN 0.459 nan 8.150 nan 0.000 0.451 213 L N 0.378 121.590 121.223 -0.019 0.000 2.005 213 L HA -0.148 4.184 4.340 -0.013 0.000 0.207 213 L C 3.067 179.929 176.870 -0.014 0.000 1.072 213 L CA 2.391 57.217 54.840 -0.024 0.000 0.744 213 L CB -0.780 41.259 42.059 -0.032 0.000 0.895 213 L HN 0.553 nan 8.230 nan 0.000 0.433 214 S N -0.712 114.983 115.700 -0.007 0.000 2.383 214 S HA -0.149 4.313 4.470 -0.013 0.000 0.227 214 S C 2.146 176.751 174.600 0.007 0.000 1.026 214 S CA 0.808 59.008 58.200 0.001 0.000 0.981 214 S CB -0.825 62.377 63.200 0.004 0.000 0.818 214 S HN 0.319 nan 8.310 nan 0.000 0.472 215 A N 2.502 125.325 122.820 0.005 0.000 1.877 215 A HA 0.241 4.553 4.320 -0.013 0.000 0.216 215 A C 2.600 180.191 177.584 0.012 0.000 1.186 215 A CA 1.943 53.986 52.037 0.010 0.000 0.620 215 A CB -1.619 17.383 19.000 0.004 0.000 0.822 215 A HN 0.901 nan 8.150 nan 0.000 0.443 216 A N -0.408 122.414 122.820 0.003 0.000 1.917 216 A HA -0.115 4.197 4.320 -0.013 0.000 0.219 216 A C 2.209 179.796 177.584 0.006 0.000 1.182 216 A CA 1.693 53.731 52.037 0.003 0.000 0.633 216 A CB -0.590 18.405 19.000 -0.007 0.000 0.819 216 A HN 0.492 nan 8.150 nan 0.000 0.448 217 L N -0.958 120.267 121.223 0.003 0.000 2.072 217 L HA -0.111 4.221 4.340 -0.013 0.000 0.205 217 L C 2.738 179.612 176.870 0.006 0.000 1.079 217 L CA 1.707 56.544 54.840 -0.004 0.000 0.752 217 L CB -0.745 41.306 42.059 -0.012 0.000 0.906 217 L HN 0.406 nan 8.230 nan 0.000 0.436 218 T N -0.339 114.234 114.554 0.032 0.000 2.904 218 T HA -0.058 4.284 4.350 -0.013 0.000 0.267 218 T C 1.977 176.768 174.700 0.152 0.000 1.059 218 T CA 0.974 63.124 62.100 0.084 0.000 1.137 218 T CB -0.159 68.769 68.868 0.100 0.000 0.879 218 T HN 0.382 nan 8.240 nan 0.000 0.467 219 A N 1.762 124.638 122.820 0.092 0.000 1.873 219 A HA 0.248 4.559 4.320 -0.013 0.000 0.215 219 A C 2.699 180.327 177.584 0.073 0.000 1.186 219 A CA 1.650 53.741 52.037 0.089 0.000 0.616 219 A CB -1.230 17.796 19.000 0.044 0.000 0.823 219 A HN 0.501 nan 8.150 nan 0.000 0.442 220 A N 0.065 122.904 122.820 0.031 0.000 1.865 220 A HA 0.096 4.408 4.320 -0.013 0.000 0.217 220 A C 2.555 180.124 177.584 -0.025 0.000 1.191 220 A CA 2.460 54.499 52.037 0.004 0.000 0.623 220 A CB -1.278 17.717 19.000 -0.008 0.000 0.826 220 A HN 1.212 nan 8.150 nan 0.000 0.444 221 A N -1.010 121.773 122.820 -0.062 0.000 1.927 221 A HA -0.293 4.019 4.320 -0.013 0.000 0.220 221 A C 2.080 179.500 177.584 -0.273 0.000 1.185 221 A CA 2.016 53.947 52.037 -0.178 0.000 0.639 221 A CB -0.999 17.856 19.000 -0.242 0.000 0.820 221 A HN 0.730 nan 8.150 nan 0.000 0.451 222 H N -1.258 117.807 119.070 -0.008 0.000 2.415 222 H HA 0.156 4.704 4.556 -0.013 0.000 0.297 222 H C 2.578 177.903 175.328 -0.005 0.000 1.048 222 H CA 1.080 57.125 56.048 -0.006 0.000 1.365 222 H CB -0.471 29.288 29.762 -0.005 0.000 1.421 222 H HN 0.546 nan 8.280 nan 0.000 0.533 223 A N 1.588 124.460 122.820 0.088 0.000 1.978 223 A HA -0.143 4.169 4.320 -0.013 0.000 0.220 223 A C 2.658 180.253 177.584 0.017 0.000 1.170 223 A CA 1.485 53.549 52.037 0.045 0.000 0.636 223 A CB -0.758 18.261 19.000 0.031 0.000 0.810 223 A HN 0.428 nan 8.150 nan 0.000 0.448 224 A N 0.026 122.843 122.820 -0.006 0.000 2.042 224 A HA -0.196 4.116 4.320 -0.013 0.000 0.222 224 A C 2.372 179.948 177.584 -0.013 0.000 1.167 224 A CA 2.593 54.618 52.037 -0.020 0.000 0.649 224 A CB -1.632 17.340 19.000 -0.047 0.000 0.809 224 A HN 0.970 nan 8.150 nan 0.000 0.457 225 T N -2.531 112.021 114.554 -0.004 0.000 2.869 225 T HA 0.020 4.362 4.350 -0.013 0.000 0.270 225 T C 1.391 176.094 174.700 0.005 0.000 1.082 225 T CA 1.571 63.673 62.100 0.003 0.000 1.123 225 T CB -0.424 68.454 68.868 0.017 0.000 0.856 225 T HN 0.775 nan 8.240 nan 0.000 0.499 226 A N 0.625 123.449 122.820 0.006 0.000 2.379 226 A HA 0.682 4.994 4.320 -0.013 0.000 0.236 226 A C 1.235 178.820 177.584 0.001 0.000 1.272 226 A CA 0.219 52.259 52.037 0.005 0.000 0.886 226 A CB -0.802 18.203 19.000 0.008 0.000 0.962 226 A HN 1.421 nan 8.150 nan 0.000 0.504 227 G N -2.293 106.506 108.800 -0.002 0.000 2.592 227 G HA2 0.277 4.229 3.960 -0.013 0.000 0.684 227 G HA3 0.277 4.229 3.960 -0.013 0.000 0.684 227 G C 0.748 175.644 174.900 -0.007 0.000 1.291 227 G CA -0.266 44.831 45.100 -0.005 0.000 0.891 227 G HN 1.204 nan 8.290 nan 0.000 0.544 228 A N -0.938 121.877 122.820 -0.007 0.000 1.898 228 A HA 0.121 4.433 4.320 -0.013 0.000 0.214 228 A C 2.250 179.831 177.584 -0.005 0.000 1.183 228 A CA 2.293 54.325 52.037 -0.009 0.000 0.622 228 A CB -0.469 18.525 19.000 -0.009 0.000 0.824 228 A HN 0.946 nan 8.150 nan 0.000 0.444 229 Q N -0.293 119.506 119.800 -0.003 0.000 2.050 229 Q HA -0.168 4.164 4.340 -0.013 0.000 0.202 229 Q C 2.260 178.261 176.000 0.001 0.000 0.980 229 Q CA 1.622 57.425 55.803 -0.001 0.000 0.840 229 Q CB -0.349 28.389 28.738 -0.000 0.000 0.898 229 Q HN 0.582 nan 8.270 nan 0.000 0.424 230 A N 0.974 123.795 122.820 0.001 0.000 1.903 230 A HA -0.251 4.061 4.320 -0.013 0.000 0.219 230 A C 2.288 179.874 177.584 0.004 0.000 1.191 230 A CA 2.185 54.224 52.037 0.003 0.000 0.638 230 A CB -1.099 17.904 19.000 0.005 0.000 0.823 230 A HN 0.581 nan 8.150 nan 0.000 0.451 231 A N -0.658 122.162 122.820 -0.000 0.000 1.877 231 A HA -0.036 4.276 4.320 -0.013 0.000 0.216 231 A C 2.227 179.810 177.584 -0.001 0.000 1.186 231 A CA 1.581 53.617 52.037 -0.003 0.000 0.620 231 A CB -0.607 18.385 19.000 -0.013 0.000 0.822 231 A HN 0.478 nan 8.150 nan 0.000 0.443 232 L N -0.623 120.599 121.223 -0.001 0.000 2.056 232 L HA -0.174 4.158 4.340 -0.013 0.000 0.207 232 L C 2.157 179.030 176.870 0.004 0.000 1.078 232 L CA 1.438 56.279 54.840 0.002 0.000 0.749 232 L CB -0.572 41.489 42.059 0.003 0.000 0.901 232 L HN 0.291 nan 8.230 nan 0.000 0.433 233 D N 0.069 120.471 120.400 0.004 0.000 2.117 233 D HA -0.171 4.460 4.640 -0.013 0.000 0.197 233 D C 2.207 178.510 176.300 0.005 0.000 0.987 233 D CA 1.481 55.483 54.000 0.004 0.000 0.829 233 D CB -0.118 40.684 40.800 0.004 0.000 0.961 233 D HN 0.321 nan 8.370 nan 0.000 0.460 234 A N 1.016 123.840 122.820 0.006 0.000 1.877 234 A HA -0.066 4.246 4.320 -0.013 0.000 0.216 234 A C 2.325 179.913 177.584 0.007 0.000 1.186 234 A CA 2.411 54.453 52.037 0.009 0.000 0.620 234 A CB -0.892 18.118 19.000 0.016 0.000 0.822 234 A HN 0.236 nan 8.150 nan 0.000 0.443 235 A N -0.187 122.636 122.820 0.005 0.000 1.902 235 A HA -0.184 4.128 4.320 -0.013 0.000 0.217 235 A C 2.246 179.829 177.584 -0.001 0.000 1.181 235 A CA 1.526 53.565 52.037 0.002 0.000 0.623 235 A CB -0.501 18.499 19.000 -0.000 0.000 0.818 235 A HN 0.559 nan 8.150 nan 0.000 0.443 236 R N -0.518 119.983 120.500 0.000 0.000 2.081 236 R HA -0.089 4.242 4.340 -0.013 0.000 0.235 236 R C 2.477 178.776 176.300 -0.002 0.000 1.131 236 R CA 1.228 57.327 56.100 -0.001 0.000 0.960 236 R CB -0.575 29.726 30.300 0.001 0.000 0.856 236 R HN 0.513 nan 8.270 nan 0.000 0.436 237 A N 0.942 123.762 122.820 -0.000 0.000 1.902 237 A HA -0.111 4.201 4.320 -0.013 0.000 0.217 237 A C 2.424 180.007 177.584 -0.002 0.000 1.181 237 A CA 1.392 53.429 52.037 -0.000 0.000 0.623 237 A CB -0.511 18.490 19.000 0.001 0.000 0.818 237 A HN 0.108 nan 8.150 nan 0.000 0.443 238 V N 0.080 119.993 119.914 -0.001 0.000 2.307 238 V HA -0.239 3.873 4.120 -0.013 0.000 0.245 238 V C 2.568 178.658 176.094 -0.006 0.000 1.045 238 V CA 1.948 64.246 62.300 -0.002 0.000 1.024 238 V CB -0.759 31.064 31.823 -0.000 0.000 0.651 238 V HN 0.578 nan 8.190 nan 0.000 0.449 239 L N -0.195 121.023 121.223 -0.009 0.000 2.079 239 L HA -0.198 4.134 4.340 -0.013 0.000 0.210 239 L C 2.235 179.098 176.870 -0.012 0.000 1.081 239 L CA 1.501 56.333 54.840 -0.014 0.000 0.752 239 L CB -0.798 41.249 42.059 -0.019 0.000 0.896 239 L HN 0.318 nan 8.230 nan 0.000 0.433 240 D N 0.255 120.650 120.400 -0.008 0.000 2.309 240 D HA -0.107 4.525 4.640 -0.013 0.000 0.212 240 D C 1.954 178.250 176.300 -0.006 0.000 0.968 240 D CA 1.246 55.242 54.000 -0.007 0.000 0.882 240 D CB 0.123 40.920 40.800 -0.004 0.000 0.918 240 D HN 0.345 nan 8.370 nan 0.000 0.503 241 A N -0.142 122.674 122.820 -0.006 0.000 2.275 241 A HA 0.459 4.771 4.320 -0.013 0.000 0.212 241 A C 1.028 178.608 177.584 -0.006 0.000 1.201 241 A CA 0.196 52.230 52.037 -0.005 0.000 0.843 241 A CB 0.185 19.182 19.000 -0.004 0.000 0.873 241 A HN 0.133 nan 8.150 nan 0.000 0.492 242 A N 1.507 124.322 122.820 -0.008 0.000 2.292 242 A HA 0.664 4.976 4.320 -0.013 0.000 0.319 242 A C -2.548 175.031 177.584 -0.009 0.000 1.206 242 A CA -1.581 50.450 52.037 -0.009 0.000 0.835 242 A CB 0.429 19.422 19.000 -0.012 0.000 1.164 242 A HN 0.228 nan 8.150 nan 0.000 0.505 243 P HA 0.431 nan 4.420 nan 0.000 0.281 243 P C 0.673 177.968 177.300 -0.008 0.000 1.249 243 P CA 0.773 63.869 63.100 -0.007 0.000 0.810 243 P CB 1.183 32.880 31.700 -0.005 0.000 1.008 244 G N 0.492 109.287 108.800 -0.009 0.000 2.203 244 G HA2 -0.176 3.776 3.960 -0.013 0.000 0.263 244 G HA3 -0.176 3.776 3.960 -0.013 0.000 0.263 244 G C -0.197 174.695 174.900 -0.015 0.000 1.012 244 G CA 0.069 45.163 45.100 -0.010 0.000 0.749 244 G HN 0.532 nan 8.290 nan 0.000 0.512 245 V N 0.524 120.427 119.914 -0.019 0.000 2.304 245 V HA 0.719 4.831 4.120 -0.013 0.000 0.278 245 V C 0.517 176.591 176.094 -0.033 0.000 1.018 245 V CA -0.342 61.942 62.300 -0.027 0.000 0.814 245 V CB 1.358 33.164 31.823 -0.028 0.000 1.021 245 V HN 1.032 nan 8.190 nan 0.000 0.440 246 A N 5.344 128.141 122.820 -0.038 0.000 2.260 246 A HA 0.687 4.999 4.320 -0.013 0.000 0.312 246 A C -0.285 177.264 177.584 -0.058 0.000 1.321 246 A CA -0.353 51.661 52.037 -0.038 0.000 0.928 246 A CB 0.639 19.619 19.000 -0.032 0.000 1.158 246 A HN 0.602 nan 8.150 nan 0.000 0.542 247 V N 4.055 123.934 119.914 -0.059 0.000 2.408 247 V HA 0.094 4.206 4.120 -0.013 0.000 0.267 247 V C 0.452 176.493 176.094 -0.087 0.000 1.047 247 V CA -0.156 62.090 62.300 -0.090 0.000 0.937 247 V CB 0.883 32.664 31.823 -0.070 0.000 0.999 247 V HN 0.948 nan 8.190 nan 0.000 0.472 248 D N 3.360 123.672 120.400 -0.146 0.000 2.103 248 D HA 0.016 4.648 4.640 -0.013 0.000 0.199 248 D C 0.197 176.505 176.300 0.013 0.000 0.978 248 D CA 1.794 55.746 54.000 -0.078 0.000 0.829 248 D CB 0.207 40.959 40.800 -0.080 0.000 0.981 248 D HN 0.713 nan 8.370 nan 0.000 0.464 249 Y N -1.722 118.574 120.300 -0.006 0.000 2.670 249 Y HA 0.612 5.154 4.550 -0.014 0.000 0.334 249 Y C -1.640 174.257 175.900 -0.005 0.000 1.185 249 Y CA -1.715 56.383 58.100 -0.004 0.000 1.053 249 Y CB 1.245 39.705 38.460 -0.000 0.000 1.298 249 Y HN -0.221 nan 8.280 nan 0.000 0.459 250 L N 2.145 123.503 121.223 0.225 0.000 2.555 250 L HA 0.611 4.943 4.340 -0.013 0.000 0.264 250 L C -1.787 175.178 176.870 0.159 0.000 0.972 250 L CA -0.301 54.626 54.840 0.145 0.000 0.876 250 L CB 1.610 43.697 42.059 0.048 0.000 1.216 250 L HN 0.759 nan 8.230 nan 0.000 0.415 251 E N 4.434 124.741 120.200 0.178 0.000 2.256 251 E HA 0.417 4.759 4.350 -0.013 0.000 0.268 251 E C -1.597 175.026 176.600 0.039 0.000 0.877 251 E CA -0.789 55.662 56.400 0.084 0.000 0.757 251 E CB 3.017 32.738 29.700 0.036 0.000 1.183 251 E HN 0.504 nan 8.360 nan 0.000 0.418 252 L N 3.530 124.760 121.223 0.012 0.000 2.282 252 L HA 0.438 4.770 4.340 -0.013 0.000 0.288 252 L C -0.546 176.314 176.870 -0.015 0.000 1.033 252 L CA -0.036 54.800 54.840 -0.008 0.000 0.807 252 L CB 0.430 42.483 42.059 -0.010 0.000 1.209 252 L HN 0.374 nan 8.230 nan 0.000 0.423 253 R N 1.945 122.432 120.500 -0.022 0.000 2.869 253 R HA 0.433 4.765 4.340 -0.013 0.000 0.263 253 R C -1.148 175.143 176.300 -0.015 0.000 1.066 253 R CA -0.845 55.244 56.100 -0.017 0.000 0.960 253 R CB 1.119 31.413 30.300 -0.010 0.000 1.221 253 R HN 0.774 nan 8.270 nan 0.000 0.474 254 D N -0.397 120.000 120.400 -0.005 0.000 2.398 254 D HA 0.029 4.661 4.640 -0.013 0.000 0.247 254 D C 1.461 177.779 176.300 0.030 0.000 1.227 254 D CA -0.432 53.570 54.000 0.002 0.000 0.980 254 D CB 0.395 41.195 40.800 -0.000 0.000 1.106 254 D HN 0.580 nan 8.370 nan 0.000 0.493 255 I N -3.537 117.058 120.570 0.042 0.000 2.850 255 I HA 0.125 4.287 4.170 -0.013 0.000 0.266 255 I C 1.421 177.636 176.117 0.163 0.000 1.257 255 I CA 1.119 62.486 61.300 0.112 0.000 1.465 255 I CB -0.433 37.626 38.000 0.098 0.000 1.091 255 I HN 0.368 nan 8.210 nan 0.000 0.467 256 G N 0.780 109.621 108.800 0.069 0.000 3.337 256 G HA2 0.409 4.360 3.960 -0.013 0.000 0.246 256 G HA3 0.409 4.360 3.960 -0.013 0.000 0.246 256 G C 0.821 175.724 174.900 0.006 0.000 1.131 256 G CA -0.280 44.829 45.100 0.015 0.000 0.773 256 G HN 0.454 nan 8.290 nan 0.000 0.544 257 L N -1.163 120.090 121.223 0.050 0.000 4.291 257 L HA -0.174 4.158 4.340 -0.013 0.000 0.413 257 L C 1.508 178.366 176.870 -0.022 0.000 1.162 257 L CA -0.072 54.781 54.840 0.021 0.000 0.961 257 L CB -1.900 40.167 42.059 0.013 0.000 2.095 257 L HN 0.356 nan 8.230 nan 0.000 0.838 258 G N -0.296 108.493 108.800 -0.020 0.000 2.508 258 G HA2 0.520 4.472 3.960 -0.013 0.000 0.278 258 G HA3 0.520 4.472 3.960 -0.013 0.000 0.278 258 G C -2.414 172.473 174.900 -0.021 0.000 1.389 258 G CA -0.846 44.239 45.100 -0.026 0.000 1.050 258 G HN 0.011 nan 8.290 nan 0.000 0.522 259 P HA 0.100 nan 4.420 nan 0.000 0.266 259 P C -0.023 177.268 177.300 -0.015 0.000 1.195 259 P CA -0.116 62.973 63.100 -0.019 0.000 0.768 259 P CB 0.475 32.165 31.700 -0.017 0.000 0.838 260 M N 6.520 126.111 119.600 -0.015 0.000 2.246 260 M HA 0.196 4.668 4.480 -0.013 0.000 0.350 260 M C -2.147 174.145 176.300 -0.012 0.000 1.406 260 M CA -1.737 53.554 55.300 -0.014 0.000 1.089 260 M CB -0.428 32.163 32.600 -0.015 0.000 1.782 260 M HN 0.178 nan 8.290 nan 0.000 0.457 261 P HA 0.069 nan 4.420 nan 0.000 0.272 261 P C 0.999 178.293 177.300 -0.010 0.000 1.223 261 P CA -0.381 62.713 63.100 -0.010 0.000 0.784 261 P CB 0.219 31.913 31.700 -0.009 0.000 0.923 262 L N 0.022 121.240 121.223 -0.009 0.000 2.173 262 L HA -0.278 4.053 4.340 -0.013 0.000 0.239 262 L C 0.713 177.578 176.870 -0.009 0.000 1.123 262 L CA 1.997 56.832 54.840 -0.008 0.000 0.847 262 L CB -1.451 40.604 42.059 -0.007 0.000 0.940 262 L HN 0.560 nan 8.230 nan 0.000 0.450 263 N N -0.415 118.280 118.700 -0.009 0.000 2.902 263 N HA 0.633 5.365 4.740 -0.013 0.000 0.268 263 N C -0.099 175.405 175.510 -0.011 0.000 1.450 263 N CA -0.143 52.901 53.050 -0.010 0.000 0.819 263 N CB 2.198 40.680 38.487 -0.009 0.000 1.540 263 N HN 0.463 nan 8.380 nan 0.000 0.545 264 G N -0.011 108.781 108.800 -0.013 0.000 2.265 264 G HA2 -0.032 3.920 3.960 -0.013 0.000 0.246 264 G HA3 -0.032 3.920 3.960 -0.013 0.000 0.246 264 G C -1.563 173.326 174.900 -0.017 0.000 1.299 264 G CA -0.548 44.544 45.100 -0.013 0.000 1.117 264 G HN 0.639 nan 8.290 nan 0.000 0.485 265 S N 0.128 115.819 115.700 -0.015 0.000 2.554 265 S HA 0.780 5.242 4.470 -0.013 0.000 0.278 265 S C 0.620 175.207 174.600 -0.022 0.000 1.242 265 S CA 0.468 58.657 58.200 -0.019 0.000 1.051 265 S CB 1.191 64.385 63.200 -0.010 0.000 0.986 265 S HN 1.765 nan 8.310 nan 0.000 0.502 266 G N 1.162 109.939 108.800 -0.037 0.000 2.782 266 G HA2 0.705 4.657 3.960 -0.013 0.000 0.304 266 G HA3 0.705 4.657 3.960 -0.013 0.000 0.304 266 G C -1.712 173.134 174.900 -0.090 0.000 1.315 266 G CA -0.767 44.306 45.100 -0.046 0.000 0.791 266 G HN 0.508 nan 8.290 nan 0.000 0.519 267 R N -0.939 119.494 120.500 -0.111 0.000 2.538 267 R HA 0.630 4.962 4.340 -0.013 0.000 0.292 267 R C -1.733 174.488 176.300 -0.131 0.000 1.008 267 R CA -0.618 55.359 56.100 -0.206 0.000 0.896 267 R CB 1.586 31.651 30.300 -0.391 0.000 1.187 267 R HN 0.521 nan 8.270 nan 0.000 0.440 268 L N 5.164 126.316 121.223 -0.118 0.000 2.282 268 L HA 0.626 4.957 4.340 -0.013 0.000 0.288 268 L C -1.657 175.190 176.870 -0.038 0.000 1.033 268 L CA -0.338 54.468 54.840 -0.056 0.000 0.807 268 L CB 1.203 43.236 42.059 -0.043 0.000 1.209 268 L HN 0.621 nan 8.230 nan 0.000 0.423 269 L N 5.687 126.932 121.223 0.035 0.000 2.362 269 L HA 0.789 5.121 4.340 -0.013 0.000 0.271 269 L C -0.665 176.304 176.870 0.164 0.000 1.002 269 L CA -0.570 54.338 54.840 0.112 0.000 0.818 269 L CB 2.026 44.205 42.059 0.200 0.000 1.298 269 L HN 0.414 nan 8.230 nan 0.000 0.420 270 V N 1.507 121.455 119.914 0.058 0.000 2.925 270 V HA 0.980 5.092 4.120 -0.013 0.000 0.311 270 V C -1.303 174.590 176.094 -0.335 0.000 1.104 270 V CA -0.215 62.007 62.300 -0.131 0.000 0.954 270 V CB 2.079 33.848 31.823 -0.089 0.000 1.022 270 V HN 0.913 nan 8.190 nan 0.000 0.427 271 A N 4.266 126.672 122.820 -0.690 0.000 2.449 271 A HA 1.069 5.381 4.320 -0.013 0.000 0.302 271 A C -0.638 176.722 177.584 -0.373 0.000 1.048 271 A CA -0.032 51.692 52.037 -0.522 0.000 0.708 271 A CB 1.946 20.525 19.000 -0.701 0.000 1.274 271 A HN 2.257 nan 8.150 nan 0.000 0.410 272 A N 1.313 124.006 122.820 -0.213 0.000 2.606 272 A HA 0.816 5.128 4.320 -0.013 0.000 0.293 272 A C -0.846 176.678 177.584 -0.101 0.000 1.082 272 A CA -0.685 51.265 52.037 -0.146 0.000 0.685 272 A CB 1.241 20.174 19.000 -0.113 0.000 1.284 272 A HN 0.785 nan 8.150 nan 0.000 0.408 273 R N 0.268 120.721 120.500 -0.078 0.000 2.255 273 R HA 0.581 4.913 4.340 -0.013 0.000 0.326 273 R C -1.611 174.663 176.300 -0.043 0.000 0.986 273 R CA -0.504 55.560 56.100 -0.059 0.000 0.847 273 R CB 1.128 31.397 30.300 -0.051 0.000 1.111 273 R HN 0.474 nan 8.270 nan 0.000 0.452 274 L N 3.146 124.348 121.223 -0.035 0.000 2.294 274 L HA 0.373 4.705 4.340 -0.013 0.000 0.283 274 L C 1.138 178.002 176.870 -0.011 0.000 1.015 274 L CA 0.343 55.172 54.840 -0.019 0.000 0.831 274 L CB 1.543 43.595 42.059 -0.012 0.000 1.217 274 L HN 0.921 nan 8.230 nan 0.000 0.420 275 G N 2.965 111.762 108.800 -0.006 0.000 2.672 275 G HA2 -0.415 3.537 3.960 -0.013 0.000 0.332 275 G HA3 -0.415 3.537 3.960 -0.013 0.000 0.332 275 G C 0.799 175.694 174.900 -0.009 0.000 1.213 275 G CA 0.963 46.063 45.100 0.000 0.000 0.980 275 G HN 0.549 nan 8.290 nan 0.000 0.548 276 T N 0.228 114.779 114.554 -0.006 0.000 3.069 276 T HA 0.399 4.741 4.350 -0.013 0.000 0.252 276 T C 0.815 175.469 174.700 -0.077 0.000 1.053 276 T CA 1.120 63.201 62.100 -0.031 0.000 0.964 276 T CB 0.358 69.215 68.868 -0.018 0.000 1.005 276 T HN 0.671 nan 8.240 nan 0.000 0.532 277 T N 3.281 117.792 114.554 -0.071 0.000 2.780 277 T HA 0.324 4.666 4.350 -0.013 0.000 0.294 277 T C -0.025 174.626 174.700 -0.083 0.000 0.949 277 T CA -0.575 61.459 62.100 -0.110 0.000 1.074 277 T CB 1.354 70.180 68.868 -0.071 0.000 0.910 277 T HN 0.195 nan 8.240 nan 0.000 0.501 278 R N 3.791 124.233 120.500 -0.097 0.000 2.265 278 R HA 0.512 4.844 4.340 -0.013 0.000 0.319 278 R C -1.062 175.195 176.300 -0.071 0.000 1.006 278 R CA -0.533 55.516 56.100 -0.085 0.000 0.880 278 R CB 0.385 30.629 30.300 -0.093 0.000 1.077 278 R HN 0.601 nan 8.270 nan 0.000 0.454 279 L N 5.938 127.119 121.223 -0.069 0.000 2.346 279 L HA 0.548 4.880 4.340 -0.013 0.000 0.274 279 L C -0.582 176.249 176.870 -0.065 0.000 1.007 279 L CA -0.987 53.823 54.840 -0.050 0.000 0.818 279 L CB 1.930 43.966 42.059 -0.039 0.000 1.284 279 L HN 0.491 nan 8.230 nan 0.000 0.424 280 L N 1.602 122.805 121.223 -0.033 0.000 2.341 280 L HA 0.717 5.048 4.340 -0.013 0.000 0.267 280 L C -1.186 175.685 176.870 0.003 0.000 1.009 280 L CA -0.605 54.221 54.840 -0.023 0.000 0.819 280 L CB 2.228 44.301 42.059 0.023 0.000 1.323 280 L HN 0.524 nan 8.230 nan 0.000 0.425 281 D N 0.587 120.991 120.400 0.006 0.000 2.653 281 D HA 0.459 5.091 4.640 -0.013 0.000 0.258 281 D C -1.817 174.496 176.300 0.022 0.000 1.252 281 D CA -0.321 53.691 54.000 0.019 0.000 0.777 281 D CB 2.639 43.438 40.800 -0.000 0.000 1.339 281 D HN 0.741 nan 8.370 nan 0.000 0.422 282 N N 0.086 118.790 118.700 0.007 0.000 2.961 282 N HA 0.645 5.377 4.740 -0.013 0.000 0.245 282 N C -1.796 173.670 175.510 -0.073 0.000 1.404 282 N CA -0.781 52.245 53.050 -0.040 0.000 0.880 282 N CB 1.724 40.168 38.487 -0.073 0.000 1.461 282 N HN 0.419 nan 8.380 nan 0.000 0.510 283 I N -0.290 120.209 120.570 -0.118 0.000 2.913 283 I HA 0.756 4.918 4.170 -0.013 0.000 0.302 283 I C -0.976 175.047 176.117 -0.156 0.000 1.246 283 I CA -1.058 60.177 61.300 -0.108 0.000 1.010 283 I CB 2.105 40.066 38.000 -0.065 0.000 1.259 283 I HN 0.959 nan 8.210 nan 0.000 0.434 284 A N 6.948 129.689 122.820 -0.132 0.000 2.477 284 A HA 0.579 4.891 4.320 -0.013 0.000 0.246 284 A C -0.684 176.837 177.584 -0.106 0.000 1.078 284 A CA 0.185 52.150 52.037 -0.121 0.000 0.770 284 A CB 0.027 18.981 19.000 -0.078 0.000 1.011 284 A HN 0.491 nan 8.150 nan 0.000 0.494 285 I N 1.784 122.296 120.570 -0.097 0.000 2.569 285 I HA 0.345 4.507 4.170 -0.013 0.000 0.290 285 I C -0.429 175.648 176.117 -0.068 0.000 1.088 285 I CA -0.221 61.027 61.300 -0.087 0.000 1.047 285 I CB 1.945 39.899 38.000 -0.076 0.000 1.237 285 I HN 0.679 nan 8.210 nan 0.000 0.421 286 E N 5.883 126.043 120.200 -0.066 0.000 2.155 286 E HA 0.385 4.726 4.350 -0.013 0.000 0.264 286 E C -0.850 175.726 176.600 -0.040 0.000 0.886 286 E CA -0.793 55.579 56.400 -0.047 0.000 0.752 286 E CB 2.229 31.904 29.700 -0.042 0.000 1.133 286 E HN 0.319 nan 8.360 nan 0.000 0.414 287 I N 3.002 123.554 120.570 -0.030 0.000 2.471 287 I HA 0.147 4.308 4.170 -0.013 0.000 0.286 287 I C 1.299 177.406 176.117 -0.017 0.000 1.079 287 I CA 0.733 62.019 61.300 -0.023 0.000 1.398 287 I CB -0.046 37.942 38.000 -0.020 0.000 1.403 287 I HN 0.716 nan 8.210 nan 0.000 0.530 288 G N 0.000 108.791 108.800 -0.015 0.000 5.446 288 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 288 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925