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 2czf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRGV 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 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 I N 3.009 123.694 120.570 0.193 0.000 2.428 2 I HA 0.393 4.565 4.170 0.003 0.000 0.289 2 I C -0.248 175.992 176.117 0.205 0.000 1.019 2 I CA -0.775 60.639 61.300 0.190 0.000 1.351 2 I CB 1.415 39.519 38.000 0.173 0.000 1.412 2 I HN 0.313 nan 8.210 nan 0.000 0.513 3 V N 7.270 127.286 119.914 0.168 0.000 2.334 3 V HA 0.196 4.318 4.120 0.003 0.000 0.281 3 V C -0.169 175.978 176.094 0.089 0.000 1.016 3 V CA -0.676 61.691 62.300 0.112 0.000 0.832 3 V CB 1.520 33.382 31.823 0.065 0.000 0.999 3 V HN 0.405 nan 8.190 nan 0.000 0.439 4 L N 5.898 127.172 121.223 0.084 0.000 2.369 4 L HA 0.571 4.913 4.340 0.003 0.000 0.279 4 L C 0.796 177.718 176.870 0.086 0.000 1.108 4 L CA 0.299 55.193 54.840 0.090 0.000 0.852 4 L CB 0.710 42.822 42.059 0.089 0.000 1.169 4 L HN 0.705 nan 8.230 nan 0.000 0.452 5 A N 5.928 128.816 122.820 0.113 0.000 2.539 5 A HA 0.291 4.613 4.320 0.003 0.000 0.306 5 A C -0.001 177.680 177.584 0.161 0.000 1.392 5 A CA -0.465 51.644 52.037 0.120 0.000 1.060 5 A CB -0.488 18.593 19.000 0.136 0.000 1.134 5 A HN 0.712 nan 8.150 nan 0.000 0.542 6 L N 2.891 124.146 121.223 0.053 0.000 2.391 6 L HA 0.209 4.551 4.340 0.003 0.000 0.249 6 L C -0.509 176.224 176.870 -0.228 0.000 1.308 6 L CA 0.033 54.835 54.840 -0.063 0.000 1.209 6 L CB -0.378 41.650 42.059 -0.052 0.000 1.401 6 L HN 0.471 nan 8.230 nan 0.000 0.416 7 D N 2.523 122.689 120.400 -0.391 0.000 3.057 7 D HA 0.119 4.761 4.640 0.003 0.000 0.246 7 D C -0.417 175.112 176.300 -1.284 0.000 1.238 7 D CA 0.239 53.900 54.000 -0.565 0.000 0.949 7 D CB 0.317 41.057 40.800 -0.099 0.000 1.086 7 D HN 0.097 nan 8.370 nan 0.000 0.487 8 V N 2.178 121.455 119.914 -1.063 0.000 2.325 8 V HA 0.073 4.195 4.120 0.003 0.000 0.280 8 V C 0.089 175.827 176.094 -0.593 0.000 1.016 8 V CA -0.724 61.061 62.300 -0.857 0.000 0.818 8 V CB 0.760 32.263 31.823 -0.535 0.000 1.019 8 V HN 0.205 nan 8.190 nan 0.000 0.434 9 Y N 1.242 121.474 120.300 -0.114 0.000 2.529 9 Y HA 0.229 4.782 4.550 0.004 0.000 0.290 9 Y C 0.867 176.742 175.900 -0.042 0.000 1.177 9 Y CA -0.623 57.440 58.100 -0.061 0.000 1.305 9 Y CB -0.334 38.105 38.460 -0.035 0.000 1.047 9 Y HN 0.547 nan 8.280 nan 0.000 0.522 10 E N -0.300 119.909 120.200 0.015 0.000 2.035 10 E HA 0.305 4.657 4.350 0.003 0.000 0.271 10 E C 1.443 178.036 176.600 -0.010 0.000 0.953 10 E CA 0.066 56.472 56.400 0.012 0.000 0.777 10 E CB 0.916 30.612 29.700 -0.008 0.000 1.104 10 E HN 0.304 nan 8.360 nan 0.000 0.408 11 G N 3.323 112.128 108.800 0.009 0.000 2.624 11 G HA2 -0.369 3.593 3.960 0.003 0.000 0.221 11 G HA3 -0.369 3.593 3.960 0.003 0.000 0.221 11 G C 1.138 176.030 174.900 -0.013 0.000 1.169 11 G CA 0.796 45.895 45.100 -0.001 0.000 0.771 11 G HN 0.406 nan 8.290 nan 0.000 0.598 12 E N 0.042 120.236 120.200 -0.010 0.000 2.106 12 E HA -0.030 4.322 4.350 0.003 0.000 0.192 12 E C 2.492 179.081 176.600 -0.019 0.000 0.984 12 E CA 0.278 56.671 56.400 -0.012 0.000 0.806 12 E CB -0.335 29.361 29.700 -0.006 0.000 0.750 12 E HN 0.373 nan 8.360 nan 0.000 0.458 13 R N 0.464 120.947 120.500 -0.028 0.000 2.115 13 R HA 0.023 4.365 4.340 0.003 0.000 0.230 13 R C 2.071 178.338 176.300 -0.055 0.000 1.111 13 R CA 1.019 57.096 56.100 -0.038 0.000 0.976 13 R CB -0.083 30.188 30.300 -0.049 0.000 0.870 13 R HN 0.140 nan 8.270 nan 0.000 0.445 14 A N 1.037 123.815 122.820 -0.070 0.000 1.873 14 A HA -0.112 4.210 4.320 0.003 0.000 0.215 14 A C 2.167 179.724 177.584 -0.045 0.000 1.186 14 A CA 1.008 52.994 52.037 -0.085 0.000 0.616 14 A CB -0.427 18.520 19.000 -0.089 0.000 0.823 14 A HN 0.226 nan 8.150 nan 0.000 0.442 15 I N -0.260 120.292 120.570 -0.030 0.000 2.163 15 I HA -0.304 3.867 4.170 0.003 0.000 0.243 15 I C 2.572 178.681 176.117 -0.013 0.000 1.085 15 I CA 1.981 63.270 61.300 -0.018 0.000 1.347 15 I CB -0.309 37.683 38.000 -0.014 0.000 1.044 15 I HN 0.429 nan 8.210 nan 0.000 0.408 16 K N 1.647 122.039 120.400 -0.013 0.000 2.044 16 K HA -0.222 4.099 4.320 0.003 0.000 0.210 16 K C 2.109 178.709 176.600 -0.000 0.000 1.049 16 K CA 1.859 58.142 56.287 -0.007 0.000 0.927 16 K CB -0.183 32.312 32.500 -0.007 0.000 0.713 16 K HN 0.267 nan 8.250 nan 0.000 0.443 17 I N 0.867 121.436 120.570 -0.002 0.000 2.252 17 I HA -0.220 3.952 4.170 0.003 0.000 0.245 17 I C 2.559 178.689 176.117 0.023 0.000 1.102 17 I CA 1.056 62.366 61.300 0.016 0.000 1.385 17 I CB -0.378 37.635 38.000 0.021 0.000 1.064 17 I HN 0.296 nan 8.210 nan 0.000 0.414 18 A N 0.927 123.753 122.820 0.010 0.000 1.902 18 A HA -0.230 4.092 4.320 0.003 0.000 0.217 18 A C 2.317 179.908 177.584 0.013 0.000 1.181 18 A CA 1.672 53.719 52.037 0.016 0.000 0.623 18 A CB -0.445 18.557 19.000 0.003 0.000 0.818 18 A HN 0.323 nan 8.150 nan 0.000 0.443 19 K N 0.277 120.679 120.400 0.004 0.000 2.097 19 K HA -0.112 4.210 4.320 0.003 0.000 0.205 19 K C 2.269 178.868 176.600 -0.002 0.000 1.050 19 K CA 1.546 57.831 56.287 -0.003 0.000 0.938 19 K CB -0.218 32.278 32.500 -0.006 0.000 0.718 19 K HN 0.660 nan 8.250 nan 0.000 0.442 20 S N 0.473 116.179 115.700 0.009 0.000 2.507 20 S HA -0.063 4.409 4.470 0.003 0.000 0.235 20 S C 1.703 176.323 174.600 0.033 0.000 0.988 20 S CA 0.936 59.145 58.200 0.016 0.000 0.944 20 S CB -0.187 63.028 63.200 0.025 0.000 0.762 20 S HN 0.190 nan 8.310 nan 0.000 0.526 21 V N -1.236 118.703 119.914 0.042 0.000 3.432 21 V HA 0.361 4.483 4.120 0.003 0.000 0.298 21 V C 1.747 177.864 176.094 0.037 0.000 1.464 21 V CA 0.050 62.399 62.300 0.082 0.000 1.046 21 V CB -0.441 31.447 31.823 0.108 0.000 0.887 21 V HN 0.489 nan 8.190 nan 0.000 0.441 22 K N 0.621 121.017 120.400 -0.007 0.000 2.228 22 K HA -0.207 4.115 4.320 0.003 0.000 0.205 22 K C 1.071 177.626 176.600 -0.075 0.000 1.045 22 K CA 2.274 58.547 56.287 -0.024 0.000 0.931 22 K CB -0.477 32.005 32.500 -0.029 0.000 0.727 22 K HN 0.453 nan 8.250 nan 0.000 0.458 23 D N -0.487 119.801 120.400 -0.187 0.000 2.340 23 D HA -0.001 4.641 4.640 0.003 0.000 0.220 23 D C 0.384 176.396 176.300 -0.479 0.000 1.039 23 D CA 0.559 54.365 54.000 -0.323 0.000 0.866 23 D CB 0.163 40.712 40.800 -0.418 0.000 0.913 23 D HN 0.428 nan 8.370 nan 0.000 0.523 24 Y N 0.194 120.388 120.300 -0.176 0.000 2.500 24 Y HA 0.240 4.792 4.550 0.003 0.000 0.246 24 Y C 0.981 176.852 175.900 -0.047 0.000 1.146 24 Y CA -0.542 57.392 58.100 -0.278 0.000 1.230 24 Y CB 0.865 39.173 38.460 -0.253 0.000 1.214 24 Y HN -0.100 nan 8.280 nan 0.000 0.526 25 I N -3.918 116.727 120.570 0.125 0.000 2.740 25 I HA 0.540 4.712 4.170 0.003 0.000 0.303 25 I C 0.229 176.427 176.117 0.135 0.000 1.044 25 I CA -0.659 60.728 61.300 0.146 0.000 1.064 25 I CB 2.281 40.350 38.000 0.115 0.000 1.249 25 I HN -0.282 nan 8.210 nan 0.000 0.433 26 S N 3.486 119.290 115.700 0.173 0.000 2.468 26 S HA 0.407 4.878 4.470 0.003 0.000 0.226 26 S C 0.431 175.119 174.600 0.147 0.000 1.051 26 S CA 0.294 58.608 58.200 0.190 0.000 0.943 26 S CB 0.135 63.520 63.200 0.307 0.000 0.810 26 S HN 0.617 nan 8.310 nan 0.000 0.509 27 M N 0.165 119.835 119.600 0.118 0.000 2.755 27 M HA 0.529 5.011 4.480 0.003 0.000 0.273 27 M C -1.816 174.512 176.300 0.046 0.000 1.278 27 M CA -0.462 54.872 55.300 0.057 0.000 0.819 27 M CB 2.204 34.791 32.600 -0.022 0.000 1.694 27 M HN -0.068 nan 8.290 nan 0.000 0.460 28 I N 1.194 121.779 120.570 0.025 0.000 2.466 28 I HA 0.407 4.578 4.170 0.003 0.000 0.289 28 I C -0.786 175.331 176.117 -0.001 0.000 1.026 28 I CA -0.596 60.716 61.300 0.019 0.000 1.078 28 I CB 2.207 40.216 38.000 0.014 0.000 1.249 28 I HN 0.530 nan 8.210 nan 0.000 0.429 29 K N 6.656 127.055 120.400 -0.001 0.000 2.206 29 K HA 0.716 5.037 4.320 0.003 0.000 0.264 29 K C -1.126 175.461 176.600 -0.021 0.000 0.967 29 K CA -0.565 55.709 56.287 -0.021 0.000 0.844 29 K CB 1.707 34.197 32.500 -0.015 0.000 1.099 29 K HN 0.481 nan 8.250 nan 0.000 0.441 30 V N 1.589 121.471 119.914 -0.053 0.000 2.680 30 V HA 0.562 4.684 4.120 0.003 0.000 0.309 30 V C -0.642 175.396 176.094 -0.093 0.000 1.052 30 V CA -0.889 61.381 62.300 -0.050 0.000 0.908 30 V CB 1.580 33.367 31.823 -0.060 0.000 1.001 30 V HN 0.979 nan 8.190 nan 0.000 0.431 31 N N 1.433 120.113 118.700 -0.033 0.000 2.741 31 N HA 0.360 5.102 4.740 0.003 0.000 0.310 31 N C 0.273 175.748 175.510 -0.058 0.000 1.295 31 N CA -0.826 52.171 53.050 -0.089 0.000 0.893 31 N CB 1.283 39.781 38.487 0.019 0.000 1.247 31 N HN 0.719 nan 8.380 nan 0.000 0.596 32 W N 0.247 121.527 121.300 -0.033 0.000 2.318 32 W HA -0.064 4.594 4.660 -0.003 0.000 0.313 32 W C -0.745 175.720 176.519 -0.090 0.000 1.221 32 W CA 1.092 58.402 57.345 -0.059 0.000 1.266 32 W CB -1.456 27.965 29.460 -0.065 0.000 1.150 32 W HN 0.539 nan 8.180 nan 0.000 0.496 33 P HA -0.235 nan 4.420 nan 0.000 0.216 33 P C 1.696 178.982 177.300 -0.022 0.000 1.153 33 P CA 1.454 64.437 63.100 -0.194 0.000 0.858 33 P CB -0.278 30.912 31.700 -0.849 0.000 0.789 34 L N -0.918 120.401 121.223 0.160 0.000 2.056 34 L HA -0.092 4.249 4.340 0.003 0.000 0.207 34 L C 2.161 179.093 176.870 0.104 0.000 1.078 34 L CA 1.671 56.634 54.840 0.205 0.000 0.749 34 L CB -1.162 41.005 42.059 0.180 0.000 0.901 34 L HN -0.117 nan 8.230 nan 0.000 0.433 35 I N -1.118 119.507 120.570 0.092 0.000 2.286 35 I HA -0.322 3.849 4.170 0.003 0.000 0.248 35 I C 2.322 178.512 176.117 0.121 0.000 1.115 35 I CA 1.245 62.600 61.300 0.092 0.000 1.392 35 I CB -0.243 37.813 38.000 0.095 0.000 1.065 35 I HN 0.264 nan 8.210 nan 0.000 0.418 36 L N 0.058 121.364 121.223 0.137 0.000 2.056 36 L HA -0.096 4.246 4.340 0.003 0.000 0.207 36 L C 2.622 179.520 176.870 0.047 0.000 1.078 36 L CA 1.488 56.377 54.840 0.082 0.000 0.749 36 L CB -0.959 41.124 42.059 0.041 0.000 0.901 36 L HN 0.298 nan 8.230 nan 0.000 0.433 37 G N -1.307 107.523 108.800 0.050 0.000 2.403 37 G HA2 -0.161 3.801 3.960 0.003 0.000 0.216 37 G HA3 -0.161 3.801 3.960 0.003 0.000 0.216 37 G C 1.543 176.469 174.900 0.044 0.000 1.154 37 G CA 0.859 45.987 45.100 0.048 0.000 0.784 37 G HN 0.379 nan 8.290 nan 0.000 0.538 38 S N -0.511 115.217 115.700 0.047 0.000 2.523 38 S HA 0.491 4.963 4.470 0.003 0.000 0.217 38 S C 0.812 175.428 174.600 0.028 0.000 0.996 38 S CA 0.385 58.605 58.200 0.033 0.000 0.921 38 S CB 0.836 64.053 63.200 0.028 0.000 0.829 38 S HN 1.269 nan 8.310 nan 0.000 0.495 39 G N 0.837 109.660 108.800 0.037 0.000 2.692 39 G HA2 -0.158 3.804 3.960 0.003 0.000 0.686 39 G HA3 -0.158 3.804 3.960 0.003 0.000 0.686 39 G C 0.231 175.149 174.900 0.031 0.000 1.243 39 G CA -0.374 44.748 45.100 0.035 0.000 0.782 39 G HN 0.297 nan 8.290 nan 0.000 0.625 40 V N 0.322 120.256 119.914 0.033 0.000 2.913 40 V HA -0.028 4.094 4.120 0.003 0.000 0.260 40 V C 2.228 178.319 176.094 -0.006 0.000 1.098 40 V CA 2.939 65.246 62.300 0.011 0.000 1.121 40 V CB -0.330 31.502 31.823 0.015 0.000 0.714 40 V HN 0.906 nan 8.190 nan 0.000 0.487 41 D N -0.379 120.022 120.400 0.002 0.000 2.350 41 D HA -0.153 4.489 4.640 0.003 0.000 0.216 41 D C 1.859 178.155 176.300 -0.006 0.000 0.968 41 D CA 1.023 55.022 54.000 -0.003 0.000 0.894 41 D CB -0.388 40.413 40.800 0.002 0.000 0.909 41 D HN 0.588 nan 8.370 nan 0.000 0.520 42 I N -0.202 120.365 120.570 -0.005 0.000 2.567 42 I HA -0.203 3.969 4.170 0.003 0.000 0.257 42 I C 1.737 177.844 176.117 -0.017 0.000 1.184 42 I CA 0.780 62.075 61.300 -0.007 0.000 1.451 42 I CB 0.037 38.036 38.000 -0.001 0.000 1.089 42 I HN 0.095 nan 8.210 nan 0.000 0.441 43 I N 0.537 121.092 120.570 -0.026 0.000 2.202 43 I HA -0.285 3.887 4.170 0.003 0.000 0.242 43 I C 2.702 178.805 176.117 -0.024 0.000 1.091 43 I CA 1.217 62.496 61.300 -0.034 0.000 1.368 43 I CB -0.509 37.459 38.000 -0.054 0.000 1.058 43 I HN 0.252 nan 8.210 nan 0.000 0.410 44 R N 1.447 121.936 120.500 -0.019 0.000 2.073 44 R HA -0.174 4.168 4.340 0.003 0.000 0.234 44 R C 2.454 178.747 176.300 -0.012 0.000 1.134 44 R CA 1.539 57.631 56.100 -0.014 0.000 0.952 44 R CB -0.149 30.145 30.300 -0.010 0.000 0.850 44 R HN 0.271 nan 8.270 nan 0.000 0.433 45 R N 0.320 120.813 120.500 -0.011 0.000 2.081 45 R HA -0.097 4.245 4.340 0.003 0.000 0.235 45 R C 2.495 178.789 176.300 -0.010 0.000 1.131 45 R CA 1.605 57.699 56.100 -0.009 0.000 0.960 45 R CB -0.459 29.836 30.300 -0.008 0.000 0.856 45 R HN 0.270 nan 8.270 nan 0.000 0.436 46 L N 0.820 122.036 121.223 -0.012 0.000 2.079 46 L HA -0.210 4.132 4.340 0.003 0.000 0.210 46 L C 2.635 179.500 176.870 -0.008 0.000 1.081 46 L CA 1.429 56.263 54.840 -0.011 0.000 0.752 46 L CB -0.332 41.719 42.059 -0.013 0.000 0.896 46 L HN 0.179 nan 8.230 nan 0.000 0.433 47 K N 0.129 120.523 120.400 -0.009 0.000 2.057 47 K HA -0.179 4.143 4.320 0.003 0.000 0.206 47 K C 1.962 178.558 176.600 -0.007 0.000 1.050 47 K CA 1.385 57.668 56.287 -0.007 0.000 0.935 47 K CB 0.089 32.582 32.500 -0.010 0.000 0.715 47 K HN 0.352 nan 8.250 nan 0.000 0.439 48 E N 0.198 120.393 120.200 -0.009 0.000 2.072 48 E HA -0.163 4.189 4.350 0.003 0.000 0.191 48 E C 1.862 178.456 176.600 -0.009 0.000 0.985 48 E CA 0.836 57.231 56.400 -0.009 0.000 0.801 48 E CB 0.074 29.769 29.700 -0.009 0.000 0.750 48 E HN 0.290 nan 8.360 nan 0.000 0.452 49 E N -0.010 120.185 120.200 -0.009 0.000 2.208 49 E HA -0.091 4.261 4.350 0.003 0.000 0.193 49 E C 2.065 178.659 176.600 -0.010 0.000 0.988 49 E CA 1.558 57.953 56.400 -0.009 0.000 0.828 49 E CB 0.196 29.890 29.700 -0.009 0.000 0.763 49 E HN 0.399 nan 8.360 nan 0.000 0.478 50 T N -4.418 110.131 114.554 -0.008 0.000 2.978 50 T HA 0.294 4.646 4.350 0.003 0.000 0.248 50 T C 1.552 176.248 174.700 -0.006 0.000 1.018 50 T CA 0.696 62.791 62.100 -0.007 0.000 1.026 50 T CB 0.716 69.584 68.868 -0.000 0.000 1.032 50 T HN 0.162 nan 8.240 nan 0.000 0.485 51 G N 1.451 110.249 108.800 -0.003 0.000 2.143 51 G HA2 -0.170 3.792 3.960 0.003 0.000 0.248 51 G HA3 -0.170 3.792 3.960 0.003 0.000 0.248 51 G C 0.141 175.047 174.900 0.010 0.000 0.991 51 G CA 0.414 45.513 45.100 -0.001 0.000 0.689 51 G HN 1.620 nan 8.290 nan 0.000 0.522 52 V N -3.329 116.595 119.914 0.016 0.000 2.919 52 V HA 0.846 4.968 4.120 0.003 0.000 0.316 52 V C 0.378 176.492 176.094 0.034 0.000 1.077 52 V CA -1.428 60.892 62.300 0.033 0.000 0.977 52 V CB 1.884 33.733 31.823 0.042 0.000 1.039 52 V HN 0.277 nan 8.190 nan 0.000 0.441 53 E N 2.186 122.419 120.200 0.055 0.000 2.404 53 E HA 0.327 4.679 4.350 0.003 0.000 0.261 53 E C -0.872 175.768 176.600 0.067 0.000 1.074 53 E CA -0.270 56.169 56.400 0.065 0.000 0.917 53 E CB 0.949 30.731 29.700 0.138 0.000 0.965 53 E HN 0.527 nan 8.360 nan 0.000 0.433 54 I N 3.132 123.739 120.570 0.060 0.000 2.433 54 I HA 0.341 4.513 4.170 0.003 0.000 0.292 54 I C -0.023 176.141 176.117 0.078 0.000 1.001 54 I CA -0.496 60.827 61.300 0.038 0.000 1.119 54 I CB 1.181 39.177 38.000 -0.008 0.000 1.289 54 I HN 0.394 nan 8.210 nan 0.000 0.438 55 I N 4.661 125.253 120.570 0.037 0.000 2.354 55 I HA 0.438 4.610 4.170 0.003 0.000 0.292 55 I C 0.408 176.479 176.117 -0.076 0.000 0.989 55 I CA -0.616 60.697 61.300 0.023 0.000 1.188 55 I CB 1.908 39.880 38.000 -0.046 0.000 1.342 55 I HN 0.645 nan 8.210 nan 0.000 0.457 56 A N 4.567 127.302 122.820 -0.142 0.000 2.294 56 A HA 0.227 4.549 4.320 0.003 0.000 0.316 56 A C -0.177 177.246 177.584 -0.268 0.000 1.359 56 A CA -0.409 51.474 52.037 -0.255 0.000 0.956 56 A CB 0.031 18.812 19.000 -0.364 0.000 1.155 56 A HN 0.673 nan 8.150 nan 0.000 0.544 57 D N 3.461 123.718 120.400 -0.238 0.000 2.551 57 D HA 0.220 4.862 4.640 0.003 0.000 0.223 57 D C 0.744 176.867 176.300 -0.295 0.000 1.144 57 D CA 0.036 53.916 54.000 -0.200 0.000 1.025 57 D CB -0.069 40.663 40.800 -0.113 0.000 1.085 57 D HN 0.528 nan 8.370 nan 0.000 0.506 58 L N 1.525 122.533 121.223 -0.359 0.000 2.416 58 L HA 0.134 4.475 4.340 0.003 0.000 0.216 58 L C 1.096 177.967 176.870 0.001 0.000 1.098 58 L CA -0.136 54.456 54.840 -0.414 0.000 0.840 58 L CB -0.265 41.497 42.059 -0.495 0.000 0.981 58 L HN 0.198 nan 8.230 nan 0.000 0.462 59 K N 1.626 121.981 120.400 -0.075 0.000 3.257 59 K HA -0.161 4.161 4.320 0.003 0.000 0.270 59 K C -0.328 176.322 176.600 0.084 0.000 0.984 59 K CA 0.203 56.436 56.287 -0.090 0.000 0.739 59 K CB -1.725 30.735 32.500 -0.067 0.000 1.351 59 K HN 0.295 nan 8.250 nan 0.000 0.463 60 L N 0.346 121.590 121.223 0.034 0.000 2.540 60 L HA 0.030 4.371 4.340 0.003 0.000 0.276 60 L C 1.059 177.932 176.870 0.006 0.000 1.212 60 L CA 0.616 55.493 54.840 0.061 0.000 0.893 60 L CB 0.476 42.545 42.059 0.017 0.000 1.138 60 L HN 0.495 nan 8.230 nan 0.000 0.491 61 A N 2.414 125.224 122.820 -0.017 0.000 3.165 61 A HA 0.268 4.590 4.320 0.003 0.000 0.212 61 A C -0.492 177.026 177.584 -0.111 0.000 0.935 61 A CA -0.509 51.422 52.037 -0.176 0.000 1.100 61 A CB 0.025 18.862 19.000 -0.272 0.000 1.260 61 A HN 0.672 nan 8.150 nan 0.000 0.532 62 D N 0.155 120.521 120.400 -0.057 0.000 2.592 62 D HA 0.529 5.171 4.640 0.003 0.000 0.259 62 D C 0.575 176.857 176.300 -0.031 0.000 1.144 62 D CA -0.378 53.604 54.000 -0.031 0.000 1.080 62 D CB 1.483 42.279 40.800 -0.007 0.000 1.225 62 D HN 0.472 nan 8.370 nan 0.000 0.619 63 I N -1.815 118.746 120.570 -0.015 0.000 2.938 63 I HA 0.176 4.348 4.170 0.003 0.000 0.285 63 I C -1.756 174.359 176.117 -0.005 0.000 1.182 63 I CA -1.270 60.025 61.300 -0.009 0.000 1.388 63 I CB 0.172 38.170 38.000 -0.003 0.000 1.390 63 I HN 0.124 nan 8.210 nan 0.000 0.600 64 P HA -0.178 nan 4.420 nan 0.000 0.215 64 P C 1.008 178.314 177.300 0.011 0.000 1.163 64 P CA 1.765 64.869 63.100 0.005 0.000 0.894 64 P CB -0.079 31.626 31.700 0.007 0.000 0.791 65 N N -1.520 117.186 118.700 0.010 0.000 2.104 65 N HA -0.108 4.634 4.740 0.003 0.000 0.190 65 N C 1.682 177.201 175.510 0.015 0.000 1.024 65 N CA 1.644 54.702 53.050 0.012 0.000 0.853 65 N CB -1.274 37.218 38.487 0.009 0.000 1.008 65 N HN 0.180 nan 8.380 nan 0.000 0.424 66 T N 0.747 115.309 114.554 0.012 0.000 2.857 66 T HA -0.005 4.346 4.350 0.003 0.000 0.266 66 T C 1.589 176.303 174.700 0.025 0.000 1.048 66 T CA 0.732 62.841 62.100 0.015 0.000 1.139 66 T CB -0.202 68.670 68.868 0.007 0.000 0.874 66 T HN 0.193 nan 8.240 nan 0.000 0.455 67 N N 0.998 119.711 118.700 0.021 0.000 2.166 67 N HA -0.024 4.718 4.740 0.003 0.000 0.186 67 N C 1.883 177.416 175.510 0.039 0.000 1.019 67 N CA 0.891 53.957 53.050 0.027 0.000 0.856 67 N CB -0.208 38.287 38.487 0.014 0.000 0.993 67 N HN 0.304 nan 8.380 nan 0.000 0.426 68 R N 0.264 120.787 120.500 0.040 0.000 2.075 68 R HA 0.028 4.370 4.340 0.003 0.000 0.232 68 R C 2.059 178.392 176.300 0.055 0.000 1.126 68 R CA 0.778 56.910 56.100 0.053 0.000 0.963 68 R CB -0.255 30.070 30.300 0.041 0.000 0.858 68 R HN 0.179 nan 8.270 nan 0.000 0.435 69 L N 0.444 121.692 121.223 0.041 0.000 2.012 69 L HA -0.227 4.115 4.340 0.003 0.000 0.210 69 L C 2.365 179.263 176.870 0.047 0.000 1.073 69 L CA 1.453 56.317 54.840 0.040 0.000 0.748 69 L CB -0.316 41.761 42.059 0.030 0.000 0.891 69 L HN 0.253 nan 8.230 nan 0.000 0.431 70 I N -0.595 120.005 120.570 0.051 0.000 2.179 70 I HA -0.291 3.881 4.170 0.003 0.000 0.242 70 I C 2.776 178.898 176.117 0.008 0.000 1.088 70 I CA 1.186 62.523 61.300 0.062 0.000 1.357 70 I CB -0.559 37.505 38.000 0.106 0.000 1.051 70 I HN 0.211 nan 8.210 nan 0.000 0.409 71 A N 0.807 123.629 122.820 0.004 0.000 1.902 71 A HA -0.259 4.062 4.320 0.003 0.000 0.217 71 A C 2.448 180.094 177.584 0.104 0.000 1.181 71 A CA 1.876 53.893 52.037 -0.033 0.000 0.623 71 A CB -0.712 18.362 19.000 0.124 0.000 0.818 71 A HN 0.350 nan 8.150 nan 0.000 0.443 72 R N -0.167 120.412 120.500 0.132 0.000 2.083 72 R HA -0.172 4.170 4.340 0.003 0.000 0.237 72 R C 2.178 178.533 176.300 0.090 0.000 1.137 72 R CA 1.984 58.163 56.100 0.133 0.000 0.951 72 R CB -0.250 30.096 30.300 0.078 0.000 0.851 72 R HN 0.502 nan 8.270 nan 0.000 0.434 73 K N -0.319 120.109 120.400 0.047 0.000 2.057 73 K HA -0.096 4.226 4.320 0.003 0.000 0.207 73 K C 2.029 178.626 176.600 -0.006 0.000 1.049 73 K CA 1.599 57.901 56.287 0.026 0.000 0.931 73 K CB -0.004 32.514 32.500 0.030 0.000 0.714 73 K HN 0.094 nan 8.250 nan 0.000 0.440 74 V N 0.666 120.537 119.914 -0.072 0.000 2.379 74 V HA -0.192 3.930 4.120 0.003 0.000 0.245 74 V C 2.002 178.002 176.094 -0.157 0.000 1.044 74 V CA 1.537 63.734 62.300 -0.173 0.000 1.036 74 V CB -0.502 31.126 31.823 -0.325 0.000 0.664 74 V HN 0.123 nan 8.190 nan 0.000 0.453 75 F N 1.665 121.575 119.950 -0.066 0.000 2.186 75 F HA -0.001 4.525 4.527 -0.002 0.000 0.299 75 F C 2.420 178.180 175.800 -0.067 0.000 1.090 75 F CA 1.350 59.301 58.000 -0.081 0.000 1.307 75 F CB -1.313 37.638 39.000 -0.080 0.000 1.019 75 F HN 0.197 nan 8.300 nan 0.000 0.489 76 G N -0.707 108.176 108.800 0.140 0.000 2.432 76 G HA2 -0.141 3.821 3.960 0.003 0.000 0.219 76 G HA3 -0.141 3.821 3.960 0.003 0.000 0.219 76 G C 1.761 176.679 174.900 0.031 0.000 1.135 76 G CA 0.674 45.814 45.100 0.067 0.000 0.767 76 G HN 0.435 nan 8.290 nan 0.000 0.550 77 A N -0.516 122.311 122.820 0.013 0.000 2.235 77 A HA 0.465 4.787 4.320 0.003 0.000 0.208 77 A C 1.923 179.500 177.584 -0.011 0.000 1.172 77 A CA 1.407 53.440 52.037 -0.007 0.000 0.786 77 A CB -0.338 18.646 19.000 -0.026 0.000 0.804 77 A HN 1.546 nan 8.150 nan 0.000 0.479 78 G N -2.537 106.265 108.800 0.003 0.000 2.192 78 G HA2 0.185 4.147 3.960 0.003 0.000 0.193 78 G HA3 0.185 4.147 3.960 0.003 0.000 0.193 78 G C 0.369 175.263 174.900 -0.009 0.000 0.999 78 G CA 0.016 45.114 45.100 -0.004 0.000 0.659 78 G HN 1.452 nan 8.290 nan 0.000 0.503 79 A N 0.278 123.087 122.820 -0.018 0.000 2.462 79 A HA 0.555 4.877 4.320 0.003 0.000 0.243 79 A C 1.021 178.630 177.584 0.043 0.000 1.076 79 A CA 0.862 52.870 52.037 -0.049 0.000 0.773 79 A CB 0.324 19.198 19.000 -0.210 0.000 1.010 79 A HN 0.192 nan 8.150 nan 0.000 0.493 80 D N -0.448 119.926 120.400 -0.044 0.000 2.355 80 D HA 0.149 4.791 4.640 0.003 0.000 0.206 80 D C -0.775 175.202 176.300 -0.538 0.000 1.010 80 D CA 1.363 55.193 54.000 -0.283 0.000 0.875 80 D CB 0.261 40.839 40.800 -0.371 0.000 0.966 80 D HN 0.609 nan 8.370 nan 0.000 0.512 81 Y N -0.603 119.721 120.300 0.040 0.000 2.571 81 Y HA 0.421 4.972 4.550 0.002 0.000 0.341 81 Y C -0.455 175.383 175.900 -0.103 0.000 1.076 81 Y CA -1.049 57.074 58.100 0.038 0.000 1.029 81 Y CB 2.029 40.422 38.460 -0.112 0.000 1.308 81 Y HN -0.430 nan 8.280 nan 0.000 0.461 82 V N 3.763 123.709 119.914 0.053 0.000 2.588 82 V HA 0.456 4.578 4.120 0.003 0.000 0.304 82 V C -0.428 175.636 176.094 -0.050 0.000 1.042 82 V CA -0.863 61.337 62.300 -0.167 0.000 0.877 82 V CB 2.028 33.606 31.823 -0.408 0.000 0.996 82 V HN 0.591 nan 8.190 nan 0.000 0.425 83 I N 4.782 125.291 120.570 -0.103 0.000 2.365 83 I HA 0.486 4.657 4.170 0.003 0.000 0.291 83 I C -0.475 175.571 176.117 -0.118 0.000 1.004 83 I CA -0.301 60.946 61.300 -0.088 0.000 1.311 83 I CB 1.508 39.443 38.000 -0.108 0.000 1.401 83 I HN 0.283 nan 8.210 nan 0.000 0.491 84 V N 5.191 125.042 119.914 -0.105 0.000 2.823 84 V HA 0.371 4.492 4.120 0.003 0.000 0.312 84 V C -0.118 175.875 176.094 -0.170 0.000 1.072 84 V CA -0.926 61.305 62.300 -0.115 0.000 0.937 84 V CB 1.977 33.769 31.823 -0.053 0.000 1.013 84 V HN 0.552 nan 8.190 nan 0.000 0.430 85 H N 1.414 120.383 119.070 -0.167 0.000 2.551 85 H HA 0.278 4.835 4.556 0.001 0.000 0.358 85 H C 0.753 175.884 175.328 -0.329 0.000 1.151 85 H CA 0.293 56.187 56.048 -0.257 0.000 1.374 85 H CB 1.879 31.340 29.762 -0.502 0.000 1.473 85 H HN 0.727 nan 8.280 nan 0.000 0.574 86 T N 2.964 117.383 114.554 -0.225 0.000 3.044 86 T HA -0.075 4.276 4.350 0.003 0.000 0.255 86 T C 1.841 176.319 174.700 -0.370 0.000 1.073 86 T CA 0.303 62.190 62.100 -0.355 0.000 1.125 86 T CB -0.056 68.458 68.868 -0.591 0.000 0.908 86 T HN 0.614 nan 8.240 nan 0.000 0.480 87 F N 1.302 120.976 119.950 -0.461 0.000 2.333 87 F HA 0.038 4.569 4.527 0.008 0.000 0.300 87 F C 1.620 177.403 175.800 -0.029 0.000 1.083 87 F CA 0.251 58.150 58.000 -0.169 0.000 1.395 87 F CB -1.009 37.965 39.000 -0.044 0.000 1.056 87 F HN -0.088 nan 8.300 nan 0.000 0.529 88 V N 1.105 120.818 119.914 -0.335 0.000 3.461 88 V HA 0.345 4.466 4.120 0.003 0.000 0.267 88 V C 1.131 177.198 176.094 -0.046 0.000 1.186 88 V CA 0.713 62.900 62.300 -0.189 0.000 1.154 88 V CB -1.067 30.550 31.823 -0.343 0.000 0.802 88 V HN 0.858 nan 8.190 nan 0.000 0.474 89 G N -0.025 108.764 108.800 -0.018 0.000 2.515 89 G HA2 -0.131 3.830 3.960 0.003 0.000 0.686 89 G HA3 -0.131 3.830 3.960 0.003 0.000 0.686 89 G C 0.203 175.108 174.900 0.008 0.000 1.274 89 G CA 0.025 45.140 45.100 0.026 0.000 0.874 89 G HN 0.107 nan 8.290 nan 0.000 0.631 90 R N 0.169 120.688 120.500 0.032 0.000 2.081 90 R HA -0.130 4.211 4.340 0.003 0.000 0.235 90 R C 2.484 178.794 176.300 0.017 0.000 1.131 90 R CA 2.599 58.716 56.100 0.028 0.000 0.960 90 R CB -0.346 29.978 30.300 0.040 0.000 0.856 90 R HN 0.711 nan 8.270 nan 0.000 0.436 91 D N -0.350 120.060 120.400 0.016 0.000 2.117 91 D HA -0.122 4.520 4.640 0.003 0.000 0.197 91 D C 1.633 177.937 176.300 0.006 0.000 0.987 91 D CA 1.577 55.584 54.000 0.012 0.000 0.829 91 D CB -0.552 40.256 40.800 0.013 0.000 0.961 91 D HN 0.088 nan 8.370 nan 0.000 0.460 92 S N -0.324 115.372 115.700 -0.006 0.000 2.383 92 S HA -0.056 4.416 4.470 0.003 0.000 0.227 92 S C 2.226 176.819 174.600 -0.013 0.000 1.026 92 S CA 0.731 58.920 58.200 -0.017 0.000 0.981 92 S CB -0.208 62.963 63.200 -0.047 0.000 0.818 92 S HN 0.194 nan 8.310 nan 0.000 0.472 93 V N 2.151 122.057 119.914 -0.014 0.000 2.307 93 V HA -0.143 3.979 4.120 0.003 0.000 0.245 93 V C 2.354 178.461 176.094 0.023 0.000 1.045 93 V CA 1.337 63.636 62.300 -0.002 0.000 1.024 93 V CB -0.518 31.303 31.823 -0.003 0.000 0.651 93 V HN 0.456 nan 8.190 nan 0.000 0.449 94 M N -0.055 119.558 119.600 0.022 0.000 2.213 94 M HA -0.084 4.398 4.480 0.003 0.000 0.263 94 M C 2.404 178.722 176.300 0.029 0.000 1.062 94 M CA 1.935 57.251 55.300 0.026 0.000 1.105 94 M CB -1.542 31.071 32.600 0.021 0.000 1.385 94 M HN 0.405 nan 8.290 nan 0.000 0.417 95 A N -0.113 122.723 122.820 0.027 0.000 1.978 95 A HA -0.078 4.244 4.320 0.003 0.000 0.220 95 A C 2.435 180.053 177.584 0.058 0.000 1.170 95 A CA 1.803 53.860 52.037 0.033 0.000 0.636 95 A CB -0.760 18.255 19.000 0.026 0.000 0.810 95 A HN 0.325 nan 8.150 nan 0.000 0.448 96 V N -0.443 119.515 119.914 0.074 0.000 2.379 96 V HA -0.133 3.989 4.120 0.003 0.000 0.243 96 V C 2.387 178.577 176.094 0.160 0.000 1.035 96 V CA 1.874 64.260 62.300 0.143 0.000 1.035 96 V CB -0.578 31.318 31.823 0.122 0.000 0.673 96 V HN 0.612 nan 8.190 nan 0.000 0.457 97 K N 0.445 120.901 120.400 0.094 0.000 2.113 97 K HA -0.251 4.071 4.320 0.003 0.000 0.208 97 K C 1.971 178.563 176.600 -0.013 0.000 1.047 97 K CA 1.903 58.222 56.287 0.054 0.000 0.928 97 K CB -0.100 32.427 32.500 0.047 0.000 0.716 97 K HN 0.567 nan 8.250 nan 0.000 0.446 98 E N 0.040 120.236 120.200 -0.006 0.000 2.338 98 E HA -0.125 4.227 4.350 0.003 0.000 0.197 98 E C 1.493 178.041 176.600 -0.087 0.000 1.007 98 E CA 0.654 57.033 56.400 -0.036 0.000 0.849 98 E CB 0.142 29.835 29.700 -0.012 0.000 0.774 98 E HN 0.357 nan 8.360 nan 0.000 0.506 99 L N -1.061 120.096 121.223 -0.110 0.000 2.609 99 L HA 0.320 4.662 4.340 0.003 0.000 0.230 99 L C 0.997 177.422 176.870 -0.742 0.000 1.087 99 L CA -0.017 54.685 54.840 -0.230 0.000 0.874 99 L CB 0.650 42.707 42.059 -0.002 0.000 1.114 99 L HN 0.050 nan 8.230 nan 0.000 0.488 100 G N -0.375 107.913 108.800 -0.853 0.000 2.349 100 G HA2 0.194 4.156 3.960 0.003 0.000 0.294 100 G HA3 0.194 4.156 3.960 0.003 0.000 0.294 100 G C -1.524 173.091 174.900 -0.474 0.000 1.380 100 G CA -0.749 43.563 45.100 -1.314 0.000 0.811 100 G HN -0.075 nan 8.290 nan 0.000 0.519 101 E N -0.311 119.711 120.200 -0.296 0.000 2.373 101 E HA 0.417 4.769 4.350 0.003 0.000 0.267 101 E C 0.106 176.871 176.600 0.274 0.000 1.032 101 E CA 0.118 56.522 56.400 0.008 0.000 0.889 101 E CB 1.404 31.027 29.700 -0.128 0.000 0.984 101 E HN 0.558 nan 8.360 nan 0.000 0.425 102 I N -1.078 119.664 120.570 0.288 0.000 3.002 102 I HA 0.605 4.777 4.170 0.003 0.000 0.310 102 I C -0.736 175.541 176.117 0.266 0.000 1.087 102 I CA -1.193 60.267 61.300 0.266 0.000 1.017 102 I CB 1.671 39.777 38.000 0.177 0.000 1.226 102 I HN 0.349 nan 8.210 nan 0.000 0.443 103 I N 3.596 124.267 120.570 0.169 0.000 2.466 103 I HA 0.414 4.585 4.170 0.003 0.000 0.289 103 I C -0.567 175.572 176.117 0.038 0.000 1.026 103 I CA -0.469 60.901 61.300 0.115 0.000 1.078 103 I CB 2.069 40.116 38.000 0.077 0.000 1.249 103 I HN 0.518 nan 8.210 nan 0.000 0.429 104 M N 5.552 125.169 119.600 0.028 0.000 2.318 104 M HA 0.440 4.922 4.480 0.003 0.000 0.347 104 M C -0.648 175.642 176.300 -0.015 0.000 1.175 104 M CA -0.881 54.414 55.300 -0.007 0.000 1.075 104 M CB 2.086 34.691 32.600 0.009 0.000 1.614 104 M HN 0.188 nan 8.290 nan 0.000 0.456 105 V N 3.674 123.554 119.914 -0.057 0.000 2.385 105 V HA 0.150 4.272 4.120 0.003 0.000 0.269 105 V C 0.670 176.796 176.094 0.052 0.000 1.043 105 V CA -0.259 62.034 62.300 -0.013 0.000 0.906 105 V CB 1.071 32.829 31.823 -0.109 0.000 0.995 105 V HN 0.858 nan 8.190 nan 0.000 0.467 106 V N 1.485 121.486 119.914 0.145 0.000 3.556 106 V HA 0.523 4.645 4.120 0.003 0.000 0.287 106 V C 0.248 176.565 176.094 0.371 0.000 1.422 106 V CA 0.335 62.811 62.300 0.294 0.000 1.038 106 V CB 0.200 32.187 31.823 0.273 0.000 0.850 106 V HN 0.828 nan 8.190 nan 0.000 0.437 107 E N 0.088 120.441 120.200 0.255 0.000 2.380 107 E HA 0.623 4.975 4.350 0.003 0.000 0.281 107 E C -1.660 175.050 176.600 0.184 0.000 0.999 107 E CA -0.714 55.813 56.400 0.212 0.000 0.800 107 E CB 2.244 32.031 29.700 0.144 0.000 1.228 107 E HN 0.322 nan 8.360 nan 0.000 0.436 108 M N 1.302 121.003 119.600 0.169 0.000 2.727 108 M HA 0.391 4.873 4.480 0.003 0.000 0.300 108 M C -0.003 176.361 176.300 0.106 0.000 1.246 108 M CA -0.721 54.696 55.300 0.195 0.000 0.835 108 M CB 2.281 35.100 32.600 0.365 0.000 1.755 108 M HN 0.454 nan 8.290 nan 0.000 0.473 109 S N -1.232 114.565 115.700 0.162 0.000 2.559 109 S HA 0.100 4.572 4.470 0.003 0.000 0.226 109 S C 0.040 174.690 174.600 0.083 0.000 1.000 109 S CA -0.418 57.834 58.200 0.087 0.000 0.948 109 S CB -0.182 63.072 63.200 0.091 0.000 0.870 109 S HN 0.671 nan 8.310 nan 0.000 0.497 110 H N 0.426 119.527 119.070 0.051 0.000 2.547 110 H HA 0.336 4.894 4.556 0.003 0.000 0.362 110 H C -2.507 172.839 175.328 0.030 0.000 1.181 110 H CA -1.813 54.261 56.048 0.043 0.000 1.376 110 H CB -0.280 29.515 29.762 0.056 0.000 1.488 110 H HN -0.182 nan 8.280 nan 0.000 0.583 111 P HA -0.127 nan 4.420 nan 0.000 0.216 111 P C 1.766 178.966 177.300 -0.168 0.000 1.153 111 P CA 2.340 65.390 63.100 -0.083 0.000 0.858 111 P CB -0.387 31.311 31.700 -0.002 0.000 0.789 112 G N -0.157 108.579 108.800 -0.107 0.000 2.479 112 G HA2 -0.249 3.712 3.960 0.003 0.000 0.220 112 G HA3 -0.249 3.712 3.960 0.003 0.000 0.220 112 G C 1.578 176.336 174.900 -0.238 0.000 1.115 112 G CA 0.781 45.846 45.100 -0.058 0.000 0.757 112 G HN 0.359 nan 8.290 nan 0.000 0.560 113 A N 0.484 122.897 122.820 -0.678 0.000 2.019 113 A HA 0.119 4.441 4.320 0.003 0.000 0.219 113 A C 2.313 179.787 177.584 -0.183 0.000 1.164 113 A CA 0.948 52.745 52.037 -0.400 0.000 0.644 113 A CB -0.252 18.482 19.000 -0.444 0.000 0.805 113 A HN 0.393 nan 8.150 nan 0.000 0.449 114 L N -0.786 120.318 121.223 -0.198 0.000 2.275 114 L HA -0.167 4.175 4.340 0.003 0.000 0.215 114 L C 2.407 179.149 176.870 -0.215 0.000 1.119 114 L CA 1.114 55.856 54.840 -0.165 0.000 0.790 114 L CB -0.524 41.446 42.059 -0.148 0.000 0.919 114 L HN 0.487 nan 8.230 nan 0.000 0.443 115 E N -0.127 119.907 120.200 -0.276 0.000 2.028 115 E HA -0.158 4.194 4.350 0.003 0.000 0.191 115 E C 1.524 177.637 176.600 -0.812 0.000 0.988 115 E CA 1.589 57.642 56.400 -0.578 0.000 0.799 115 E CB 0.026 29.366 29.700 -0.601 0.000 0.755 115 E HN 0.458 nan 8.360 nan 0.000 0.447 116 F N -1.394 118.515 119.950 -0.067 0.000 2.671 116 F HA 0.245 4.776 4.527 0.007 0.000 0.303 116 F C 1.865 177.644 175.800 -0.036 0.000 0.935 116 F CA -0.345 57.615 58.000 -0.067 0.000 1.136 116 F CB 0.107 39.047 39.000 -0.100 0.000 0.929 116 F HN -0.135 nan 8.300 nan 0.000 0.659 117 I N 0.943 121.625 120.570 0.186 0.000 2.113 117 I HA -0.277 3.894 4.170 0.003 0.000 0.238 117 I C 1.858 178.078 176.117 0.171 0.000 1.070 117 I CA 1.463 62.917 61.300 0.258 0.000 1.332 117 I CB -0.435 37.726 38.000 0.268 0.000 1.044 117 I HN 0.138 nan 8.210 nan 0.000 0.402 118 N N 0.655 119.395 118.700 0.066 0.000 2.223 118 N HA -0.116 4.625 4.740 0.003 0.000 0.185 118 N C -0.893 174.590 175.510 -0.046 0.000 1.016 118 N CA 1.262 54.319 53.050 0.012 0.000 0.863 118 N CB -1.545 36.921 38.487 -0.035 0.000 0.983 118 N HN 0.270 nan 8.380 nan 0.000 0.429 119 P HA -0.003 nan 4.420 nan 0.000 0.225 119 P C 0.919 178.139 177.300 -0.132 0.000 1.148 119 P CA 0.819 63.866 63.100 -0.088 0.000 0.779 119 P CB 0.149 31.799 31.700 -0.082 0.000 0.780 120 L N -2.470 118.621 121.223 -0.219 0.000 2.640 120 L HA 0.090 4.431 4.340 0.003 0.000 0.230 120 L C 1.804 178.312 176.870 -0.604 0.000 1.123 120 L CA 0.293 54.825 54.840 -0.513 0.000 0.900 120 L CB -0.654 40.868 42.059 -0.895 0.000 1.146 120 L HN -0.067 nan 8.230 nan 0.000 0.484 121 T N -0.182 114.250 114.554 -0.203 0.000 2.653 121 T HA -0.232 4.120 4.350 0.003 0.000 0.268 121 T C 1.294 176.031 174.700 0.061 0.000 1.035 121 T CA 1.949 64.070 62.100 0.034 0.000 1.154 121 T CB -0.145 68.782 68.868 0.099 0.000 0.862 121 T HN 0.330 nan 8.240 nan 0.000 0.441 122 D N 0.676 121.100 120.400 0.040 0.000 2.104 122 D HA -0.067 4.575 4.640 0.003 0.000 0.194 122 D C 2.393 178.715 176.300 0.038 0.000 0.994 122 D CA 1.073 55.121 54.000 0.080 0.000 0.830 122 D CB -0.282 40.561 40.800 0.072 0.000 0.959 122 D HN 0.344 nan 8.370 nan 0.000 0.452 123 R N -0.557 119.909 120.500 -0.057 0.000 2.092 123 R HA -0.073 4.269 4.340 0.003 0.000 0.231 123 R C 2.238 178.611 176.300 0.122 0.000 1.119 123 R CA 0.681 56.764 56.100 -0.029 0.000 0.970 123 R CB -0.236 29.989 30.300 -0.125 0.000 0.864 123 R HN 0.167 nan 8.270 nan 0.000 0.440 124 F N 0.798 120.805 119.950 0.095 0.000 2.186 124 F HA -0.081 4.449 4.527 0.005 0.000 0.299 124 F C 2.138 177.990 175.800 0.087 0.000 1.090 124 F CA 0.496 58.557 58.000 0.102 0.000 1.307 124 F CB -0.616 38.460 39.000 0.128 0.000 1.019 124 F HN -0.053 nan 8.300 nan 0.000 0.489 125 I N -0.222 120.510 120.570 0.270 0.000 2.226 125 I HA -0.235 3.937 4.170 0.003 0.000 0.245 125 I C 2.260 178.452 176.117 0.125 0.000 1.100 125 I CA 1.190 62.592 61.300 0.170 0.000 1.374 125 I CB -0.384 37.697 38.000 0.135 0.000 1.057 125 I HN 0.037 nan 8.210 nan 0.000 0.413 126 E N 0.445 120.714 120.200 0.115 0.000 2.150 126 E HA -0.120 4.231 4.350 0.003 0.000 0.193 126 E C 2.408 179.066 176.600 0.096 0.000 0.985 126 E CA 0.926 57.377 56.400 0.084 0.000 0.814 126 E CB -0.259 29.480 29.700 0.066 0.000 0.752 126 E HN 0.339 nan 8.360 nan 0.000 0.466 127 V N 1.380 121.377 119.914 0.138 0.000 2.379 127 V HA -0.179 3.942 4.120 0.003 0.000 0.245 127 V C 2.391 178.545 176.094 0.099 0.000 1.044 127 V CA 1.614 63.991 62.300 0.128 0.000 1.036 127 V CB -0.713 31.218 31.823 0.180 0.000 0.664 127 V HN 0.227 nan 8.190 nan 0.000 0.453 128 A N 0.330 123.214 122.820 0.108 0.000 1.933 128 A HA -0.210 4.112 4.320 0.003 0.000 0.218 128 A C 2.036 179.656 177.584 0.061 0.000 1.175 128 A CA 1.855 53.939 52.037 0.078 0.000 0.628 128 A CB -0.639 18.410 19.000 0.082 0.000 0.814 128 A HN 0.571 nan 8.150 nan 0.000 0.444 129 N N -0.093 118.643 118.700 0.060 0.000 2.149 129 N HA -0.153 4.589 4.740 0.003 0.000 0.188 129 N C 1.728 177.262 175.510 0.039 0.000 1.019 129 N CA 1.386 54.461 53.050 0.042 0.000 0.857 129 N CB -0.273 38.237 38.487 0.037 0.000 0.997 129 N HN 0.652 nan 8.380 nan 0.000 0.426 130 E N 0.947 121.175 120.200 0.046 0.000 2.051 130 E HA -0.010 4.342 4.350 0.003 0.000 0.189 130 E C 1.996 178.619 176.600 0.039 0.000 0.979 130 E CA 0.455 56.880 56.400 0.041 0.000 0.803 130 E CB -0.021 29.706 29.700 0.045 0.000 0.761 130 E HN 0.318 nan 8.360 nan 0.000 0.451 131 I N 0.852 121.449 120.570 0.045 0.000 2.439 131 I HA -0.145 4.026 4.170 0.003 0.000 0.251 131 I C 0.188 176.332 176.117 0.045 0.000 1.139 131 I CA 0.719 62.045 61.300 0.044 0.000 1.438 131 I CB -0.135 37.893 38.000 0.047 0.000 1.085 131 I HN 0.095 nan 8.210 nan 0.000 0.427 132 E N 0.577 120.804 120.200 0.045 0.000 2.260 132 E HA -0.158 4.194 4.350 0.003 0.000 0.204 132 E C -2.121 174.517 176.600 0.064 0.000 1.319 132 E CA -0.371 56.056 56.400 0.045 0.000 0.679 132 E CB -1.344 28.380 29.700 0.039 0.000 1.158 132 E HN 0.390 nan 8.360 nan 0.000 0.376 133 P HA -0.037 nan 4.420 nan 0.000 0.275 133 P C 0.503 177.892 177.300 0.149 0.000 1.266 133 P CA -0.319 62.851 63.100 0.117 0.000 0.793 133 P CB 0.440 32.201 31.700 0.102 0.000 1.074 134 F N 0.357 120.360 119.950 0.089 0.000 2.171 134 F HA 0.077 4.605 4.527 0.002 0.000 0.300 134 F C 0.912 176.746 175.800 0.056 0.000 1.090 134 F CA 2.008 60.070 58.000 0.103 0.000 1.293 134 F CB -0.288 38.832 39.000 0.200 0.000 1.013 134 F HN 0.518 nan 8.300 nan 0.000 0.486 135 G N -0.829 107.944 108.800 -0.045 0.000 2.548 135 G HA2 0.477 4.439 3.960 0.003 0.000 0.301 135 G HA3 0.477 4.439 3.960 0.003 0.000 0.301 135 G C -1.971 172.918 174.900 -0.018 0.000 1.349 135 G CA -0.193 44.809 45.100 -0.163 0.000 0.792 135 G HN 0.604 nan 8.290 nan 0.000 0.481 136 V N -2.195 117.706 119.914 -0.022 0.000 3.078 136 V HA 0.793 4.915 4.120 0.003 0.000 0.311 136 V C -0.374 175.732 176.094 0.020 0.000 1.138 136 V CA -1.216 61.094 62.300 0.017 0.000 1.007 136 V CB 1.724 33.571 31.823 0.040 0.000 1.045 136 V HN 0.809 nan 8.190 nan 0.000 0.432 137 I N 2.607 123.195 120.570 0.031 0.000 2.428 137 I HA 0.721 4.892 4.170 0.003 0.000 0.289 137 I C 0.516 176.669 176.117 0.059 0.000 1.019 137 I CA -0.135 61.188 61.300 0.038 0.000 1.351 137 I CB 1.591 39.610 38.000 0.031 0.000 1.412 137 I HN 1.033 nan 8.210 nan 0.000 0.513 138 A N 8.506 131.361 122.820 0.059 0.000 2.386 138 A HA 0.680 5.002 4.320 0.003 0.000 0.311 138 A C -2.589 175.031 177.584 0.059 0.000 1.068 138 A CA -1.644 50.432 52.037 0.066 0.000 0.743 138 A CB 1.345 20.383 19.000 0.064 0.000 1.258 138 A HN 0.444 nan 8.150 nan 0.000 0.429 139 P HA 0.042 nan 4.420 nan 0.000 0.263 139 P C 0.894 178.217 177.300 0.039 0.000 1.247 139 P CA 0.622 63.751 63.100 0.049 0.000 0.876 139 P CB 0.533 32.257 31.700 0.041 0.000 0.928 140 G N 3.350 112.174 108.800 0.039 0.000 2.598 140 G HA2 -0.175 3.787 3.960 0.003 0.000 0.215 140 G HA3 -0.175 3.787 3.960 0.003 0.000 0.215 140 G C 1.274 176.188 174.900 0.023 0.000 1.131 140 G CA 0.742 45.861 45.100 0.031 0.000 0.785 140 G HN 0.528 nan 8.290 nan 0.000 0.539 141 T N -2.137 112.432 114.554 0.024 0.000 3.118 141 T HA 0.186 4.537 4.350 0.003 0.000 0.260 141 T C 1.118 175.825 174.700 0.011 0.000 1.139 141 T CA -0.013 62.097 62.100 0.017 0.000 1.085 141 T CB 0.117 68.997 68.868 0.020 0.000 0.934 141 T HN 0.243 nan 8.240 nan 0.000 0.518 142 R N 1.311 121.819 120.500 0.013 0.000 2.718 142 R HA 0.262 4.603 4.340 0.003 0.000 0.266 142 R C -2.330 173.978 176.300 0.013 0.000 1.776 142 R CA -1.661 54.443 56.100 0.006 0.000 1.567 142 R CB 1.295 31.593 30.300 -0.004 0.000 1.336 142 R HN 0.088 nan 8.270 nan 0.000 0.619 143 P HA -0.295 nan 4.420 nan 0.000 0.219 143 P C 0.858 178.176 177.300 0.029 0.000 1.144 143 P CA 1.437 64.549 63.100 0.020 0.000 0.806 143 P CB 0.400 32.108 31.700 0.013 0.000 0.771 144 E N 0.370 120.584 120.200 0.025 0.000 2.150 144 E HA -0.181 4.171 4.350 0.003 0.000 0.193 144 E C 1.828 178.464 176.600 0.062 0.000 0.985 144 E CA 0.899 57.322 56.400 0.037 0.000 0.814 144 E CB -0.589 29.122 29.700 0.019 0.000 0.752 144 E HN 0.169 nan 8.360 nan 0.000 0.466 145 R N 0.637 121.159 120.500 0.037 0.000 2.115 145 R HA 0.148 4.489 4.340 0.003 0.000 0.226 145 R C 2.523 178.889 176.300 0.110 0.000 1.100 145 R CA 0.547 56.676 56.100 0.048 0.000 0.980 145 R CB -0.588 29.709 30.300 -0.005 0.000 0.875 145 R HN 0.343 nan 8.270 nan 0.000 0.445 146 I N -0.022 120.595 120.570 0.078 0.000 2.226 146 I HA -0.182 3.990 4.170 0.003 0.000 0.245 146 I C 2.398 178.565 176.117 0.083 0.000 1.100 146 I CA 1.654 62.998 61.300 0.073 0.000 1.374 146 I CB -0.646 37.382 38.000 0.046 0.000 1.057 146 I HN 0.214 nan 8.210 nan 0.000 0.413 147 G N -0.328 108.520 108.800 0.082 0.000 2.408 147 G HA2 -0.308 3.653 3.960 0.003 0.000 0.217 147 G HA3 -0.308 3.653 3.960 0.003 0.000 0.217 147 G C 1.640 176.596 174.900 0.093 0.000 1.150 147 G CA 0.523 45.664 45.100 0.068 0.000 0.776 147 G HN 0.392 nan 8.290 nan 0.000 0.542 148 Y N 1.053 121.358 120.300 0.007 0.000 2.145 148 Y HA -0.085 4.466 4.550 0.002 0.000 0.286 148 Y C 2.554 178.462 175.900 0.014 0.000 1.145 148 Y CA 1.509 59.615 58.100 0.009 0.000 1.148 148 Y CB -0.091 38.374 38.460 0.010 0.000 0.981 148 Y HN 0.168 nan 8.280 nan 0.000 0.507 149 I N -0.202 120.528 120.570 0.267 0.000 2.163 149 I HA -0.281 3.890 4.170 0.003 0.000 0.240 149 I C 2.561 178.704 176.117 0.043 0.000 1.081 149 I CA 1.468 62.868 61.300 0.167 0.000 1.353 149 I CB -0.379 37.721 38.000 0.166 0.000 1.054 149 I HN 0.116 nan 8.210 nan 0.000 0.407 150 R N 1.543 122.065 120.500 0.037 0.000 2.103 150 R HA -0.227 4.115 4.340 0.003 0.000 0.242 150 R C 1.748 178.032 176.300 -0.027 0.000 1.142 150 R CA 2.007 58.109 56.100 0.004 0.000 0.960 150 R CB -0.679 29.625 30.300 0.006 0.000 0.858 150 R HN 0.320 nan 8.270 nan 0.000 0.439 151 D N -0.290 120.077 120.400 -0.055 0.000 2.178 151 D HA -0.123 4.519 4.640 0.003 0.000 0.201 151 D C 1.573 177.814 176.300 -0.099 0.000 0.980 151 D CA 1.262 55.211 54.000 -0.084 0.000 0.842 151 D CB -0.080 40.648 40.800 -0.120 0.000 0.948 151 D HN 0.358 nan 8.370 nan 0.000 0.472 152 R N -0.505 119.920 120.500 -0.125 0.000 2.317 152 R HA 0.161 4.503 4.340 0.003 0.000 0.208 152 R C 0.216 176.492 176.300 -0.040 0.000 0.914 152 R CA -0.357 55.680 56.100 -0.104 0.000 1.060 152 R CB 0.408 30.611 30.300 -0.161 0.000 1.015 152 R HN 0.021 nan 8.270 nan 0.000 0.498 153 L N 1.873 123.082 121.223 -0.023 0.000 2.292 153 L HA 0.193 4.535 4.340 0.003 0.000 0.284 153 L C 0.054 176.919 176.870 -0.009 0.000 1.065 153 L CA -0.457 54.382 54.840 -0.002 0.000 0.806 153 L CB 1.056 43.120 42.059 0.007 0.000 1.175 153 L HN -0.157 nan 8.230 nan 0.000 0.431 154 K N 3.931 124.330 120.400 -0.001 0.000 2.524 154 K HA -0.049 4.273 4.320 0.003 0.000 0.279 154 K C 0.012 176.606 176.600 -0.010 0.000 0.993 154 K CA 0.107 56.392 56.287 -0.003 0.000 1.030 154 K CB 0.339 32.843 32.500 0.005 0.000 0.891 154 K HN 0.775 nan 8.250 nan 0.000 0.488 155 E N 2.687 122.880 120.200 -0.011 0.000 2.415 155 E HA 0.015 4.367 4.350 0.003 0.000 0.263 155 E C 0.550 177.142 176.600 -0.014 0.000 0.995 155 E CA 0.912 57.303 56.400 -0.015 0.000 0.915 155 E CB 0.218 29.911 29.700 -0.012 0.000 0.951 155 E HN 0.841 nan 8.360 nan 0.000 0.449 156 G N 4.320 113.106 108.800 -0.023 0.000 2.352 156 G HA2 -0.223 3.738 3.960 0.003 0.000 0.204 156 G HA3 -0.223 3.738 3.960 0.003 0.000 0.204 156 G C 0.240 175.108 174.900 -0.053 0.000 1.004 156 G CA -0.069 45.017 45.100 -0.023 0.000 0.648 156 G HN 0.557 nan 8.290 nan 0.000 0.491 157 I N 2.759 123.294 120.570 -0.058 0.000 2.441 157 I HA 0.303 4.474 4.170 0.003 0.000 0.287 157 I C 0.534 176.565 176.117 -0.143 0.000 1.049 157 I CA -0.632 60.609 61.300 -0.099 0.000 1.381 157 I CB 1.054 39.025 38.000 -0.049 0.000 1.409 157 I HN -0.067 nan 8.210 nan 0.000 0.523 158 K N 6.768 126.999 120.400 -0.281 0.000 2.107 158 K HA 0.573 4.895 4.320 0.003 0.000 0.251 158 K C -0.439 176.078 176.600 -0.138 0.000 1.012 158 K CA -0.451 55.687 56.287 -0.248 0.000 0.920 158 K CB 1.531 33.756 32.500 -0.457 0.000 1.033 158 K HN 0.493 nan 8.250 nan 0.000 0.478 159 I N 2.500 123.048 120.570 -0.037 0.000 2.436 159 I HA 0.251 4.423 4.170 0.003 0.000 0.289 159 I C -0.955 175.210 176.117 0.080 0.000 1.010 159 I CA -1.039 60.267 61.300 0.010 0.000 1.098 159 I CB 1.313 39.323 38.000 0.017 0.000 1.266 159 I HN 0.173 nan 8.210 nan 0.000 0.434 160 L N 6.170 127.436 121.223 0.071 0.000 2.341 160 L HA 0.775 5.117 4.340 0.003 0.000 0.278 160 L C -0.136 176.778 176.870 0.073 0.000 1.005 160 L CA -0.320 54.586 54.840 0.110 0.000 0.818 160 L CB 1.881 43.965 42.059 0.043 0.000 1.259 160 L HN 0.635 nan 8.230 nan 0.000 0.418 161 A N 4.623 127.492 122.820 0.081 0.000 2.332 161 A HA 0.918 5.240 4.320 0.003 0.000 0.300 161 A C -2.682 174.936 177.584 0.057 0.000 1.153 161 A CA -1.381 50.692 52.037 0.061 0.000 0.764 161 A CB 1.081 20.113 19.000 0.052 0.000 1.174 161 A HN 0.405 nan 8.150 nan 0.000 0.467 162 P HA 0.532 nan 4.420 nan 0.000 0.297 162 P C 0.702 178.028 177.300 0.043 0.000 1.307 162 P CA 0.829 63.959 63.100 0.049 0.000 0.773 162 P CB 1.095 32.826 31.700 0.052 0.000 1.265 163 G N -1.484 107.339 108.800 0.038 0.000 2.157 163 G HA2 -0.174 3.787 3.960 0.003 0.000 0.239 163 G HA3 -0.174 3.787 3.960 0.003 0.000 0.239 163 G C -0.246 174.664 174.900 0.018 0.000 0.982 163 G CA -0.266 44.852 45.100 0.031 0.000 0.650 163 G HN 0.384 nan 8.290 nan 0.000 0.527 164 I N 1.250 121.828 120.570 0.014 0.000 2.365 164 I HA 0.630 4.802 4.170 0.003 0.000 0.291 164 I C 1.362 177.472 176.117 -0.012 0.000 1.004 164 I CA 1.244 62.547 61.300 0.004 0.000 1.311 164 I CB 1.007 39.012 38.000 0.009 0.000 1.401 164 I HN 1.140 nan 8.210 nan 0.000 0.491 165 G N 4.853 113.643 108.800 -0.017 0.000 3.076 165 G HA2 -0.241 3.721 3.960 0.003 0.000 0.256 165 G HA3 -0.241 3.721 3.960 0.003 0.000 0.256 165 G C 1.107 175.988 174.900 -0.031 0.000 1.589 165 G CA 0.442 45.523 45.100 -0.032 0.000 1.044 165 G HN 0.902 nan 8.290 nan 0.000 0.563 166 A N -0.063 122.731 122.820 -0.045 0.000 1.927 166 A HA -0.089 4.233 4.320 0.003 0.000 0.220 166 A C 2.199 179.776 177.584 -0.012 0.000 1.185 166 A CA 2.685 54.700 52.037 -0.036 0.000 0.639 166 A CB -0.603 18.365 19.000 -0.052 0.000 0.820 166 A HN 0.804 nan 8.150 nan 0.000 0.451 167 Q N -2.076 117.722 119.800 -0.003 0.000 2.444 167 Q HA 0.287 4.629 4.340 0.003 0.000 0.206 167 Q C 1.191 177.195 176.000 0.007 0.000 0.948 167 Q CA 0.403 56.212 55.803 0.010 0.000 0.946 167 Q CB 0.170 28.921 28.738 0.021 0.000 1.027 167 Q HN 0.932 nan 8.270 nan 0.000 0.513 168 G N 0.175 108.974 108.800 -0.001 0.000 2.176 168 G HA2 -0.218 3.744 3.960 0.003 0.000 0.232 168 G HA3 -0.218 3.744 3.960 0.003 0.000 0.232 168 G C 0.359 175.259 174.900 -0.001 0.000 0.986 168 G CA -0.397 44.702 45.100 -0.002 0.000 0.643 168 G HN 0.521 nan 8.290 nan 0.000 0.522 169 G N -0.027 108.774 108.800 0.002 0.000 2.507 169 G HA2 0.542 4.504 3.960 0.003 0.000 0.271 169 G HA3 0.542 4.504 3.960 0.003 0.000 0.271 169 G C -0.152 174.747 174.900 -0.001 0.000 1.189 169 G CA -0.333 44.769 45.100 0.003 0.000 0.859 169 G HN 0.373 nan 8.290 nan 0.000 0.542 170 K N 0.834 121.233 120.400 -0.001 0.000 2.182 170 K HA 0.460 4.781 4.320 0.003 0.000 0.262 170 K C 1.021 177.619 176.600 -0.004 0.000 0.957 170 K CA -0.446 55.838 56.287 -0.005 0.000 0.842 170 K CB 2.134 34.630 32.500 -0.007 0.000 1.099 170 K HN 0.421 nan 8.250 nan 0.000 0.438 171 A N 3.492 126.308 122.820 -0.007 0.000 1.877 171 A HA -0.187 4.135 4.320 0.003 0.000 0.216 171 A C 1.948 179.524 177.584 -0.013 0.000 1.186 171 A CA 1.573 53.606 52.037 -0.006 0.000 0.620 171 A CB -0.230 18.765 19.000 -0.009 0.000 0.822 171 A HN 0.796 nan 8.150 nan 0.000 0.443 172 K N -0.638 119.751 120.400 -0.019 0.000 2.063 172 K HA -0.190 4.132 4.320 0.003 0.000 0.208 172 K C 1.593 178.182 176.600 -0.017 0.000 1.048 172 K CA 1.674 57.947 56.287 -0.023 0.000 0.928 172 K CB -0.222 32.264 32.500 -0.023 0.000 0.713 172 K HN 0.434 nan 8.250 nan 0.000 0.442 173 D N 0.162 120.555 120.400 -0.011 0.000 2.097 173 D HA -0.134 4.508 4.640 0.003 0.000 0.195 173 D C 1.771 178.069 176.300 -0.002 0.000 0.989 173 D CA 1.379 55.376 54.000 -0.006 0.000 0.827 173 D CB -0.271 40.528 40.800 -0.002 0.000 0.966 173 D HN 0.219 nan 8.370 nan 0.000 0.456 174 A N 0.559 123.380 122.820 0.001 0.000 1.902 174 A HA -0.150 4.171 4.320 0.003 0.000 0.217 174 A C 2.531 180.114 177.584 -0.001 0.000 1.181 174 A CA 1.390 53.431 52.037 0.006 0.000 0.623 174 A CB -0.823 18.185 19.000 0.013 0.000 0.818 174 A HN 0.149 nan 8.150 nan 0.000 0.443 175 V N 0.653 120.560 119.914 -0.012 0.000 2.295 175 V HA -0.284 3.838 4.120 0.003 0.000 0.246 175 V C 2.588 178.667 176.094 -0.024 0.000 1.049 175 V CA 2.381 64.666 62.300 -0.026 0.000 1.024 175 V CB -0.683 31.115 31.823 -0.042 0.000 0.648 175 V HN 0.761 nan 8.190 nan 0.000 0.447 176 K N 0.870 121.258 120.400 -0.020 0.000 2.063 176 K HA -0.200 4.122 4.320 0.003 0.000 0.208 176 K C 1.944 178.539 176.600 -0.010 0.000 1.048 176 K CA 1.883 58.160 56.287 -0.017 0.000 0.928 176 K CB -0.333 32.158 32.500 -0.014 0.000 0.713 176 K HN 0.428 nan 8.250 nan 0.000 0.442 177 A N -0.047 122.772 122.820 -0.002 0.000 2.209 177 A HA 0.136 4.457 4.320 0.003 0.000 0.212 177 A C 1.400 178.987 177.584 0.006 0.000 1.158 177 A CA 1.133 53.174 52.037 0.007 0.000 0.742 177 A CB -0.300 18.710 19.000 0.016 0.000 0.790 177 A HN 0.674 nan 8.150 nan 0.000 0.472 178 G N -2.793 106.004 108.800 -0.004 0.000 2.183 178 G HA2 0.224 4.186 3.960 0.003 0.000 0.168 178 G HA3 0.224 4.186 3.960 0.003 0.000 0.168 178 G C 0.254 175.148 174.900 -0.010 0.000 1.008 178 G CA -0.030 45.064 45.100 -0.009 0.000 0.677 178 G HN 1.396 nan 8.290 nan 0.000 0.498 179 A N 0.509 123.326 122.820 -0.005 0.000 2.409 179 A HA 0.572 4.894 4.320 0.003 0.000 0.262 179 A C 1.107 178.672 177.584 -0.031 0.000 1.113 179 A CA 0.670 52.709 52.037 0.003 0.000 0.790 179 A CB 0.317 19.330 19.000 0.021 0.000 1.046 179 A HN 0.214 nan 8.150 nan 0.000 0.496 180 D N 0.570 120.951 120.400 -0.031 0.000 2.183 180 D HA 0.005 4.646 4.640 0.003 0.000 0.205 180 D C -0.485 175.614 176.300 -0.334 0.000 0.962 180 D CA 1.711 55.611 54.000 -0.166 0.000 0.849 180 D CB 0.115 40.839 40.800 -0.127 0.000 0.978 180 D HN 0.662 nan 8.370 nan 0.000 0.488 181 Y N 0.010 120.306 120.300 -0.007 0.000 2.446 181 Y HA 0.353 4.906 4.550 0.005 0.000 0.345 181 Y C 0.105 176.012 175.900 0.012 0.000 0.984 181 Y CA -1.004 57.103 58.100 0.013 0.000 1.058 181 Y CB 1.904 40.375 38.460 0.020 0.000 1.220 181 Y HN -0.248 nan 8.280 nan 0.000 0.455 182 I N 4.671 125.339 120.570 0.164 0.000 2.330 182 I HA 0.315 4.487 4.170 0.003 0.000 0.289 182 I C -0.316 175.868 176.117 0.112 0.000 1.001 182 I CA -0.904 60.458 61.300 0.103 0.000 1.193 182 I CB 0.969 39.005 38.000 0.060 0.000 1.345 182 I HN 0.547 nan 8.210 nan 0.000 0.461 183 I N 6.954 127.577 120.570 0.088 0.000 2.325 183 I HA 0.329 4.501 4.170 0.003 0.000 0.291 183 I C -0.287 175.865 176.117 0.057 0.000 1.019 183 I CA -0.446 60.898 61.300 0.073 0.000 1.302 183 I CB 1.196 39.230 38.000 0.057 0.000 1.401 183 I HN 0.168 nan 8.210 nan 0.000 0.485 184 V N 5.750 125.698 119.914 0.057 0.000 2.577 184 V HA 0.561 4.683 4.120 0.003 0.000 0.303 184 V C 0.508 176.624 176.094 0.036 0.000 1.042 184 V CA -0.421 61.898 62.300 0.031 0.000 0.872 184 V CB 1.314 33.148 31.823 0.019 0.000 0.998 184 V HN 0.919 nan 8.190 nan 0.000 0.423 185 G N 3.103 111.901 108.800 -0.004 0.000 2.601 185 G HA2 0.135 4.097 3.960 0.003 0.000 0.214 185 G HA3 0.135 4.097 3.960 0.003 0.000 0.214 185 G C 1.055 175.623 174.900 -0.554 0.000 2.067 185 G CA -0.161 44.934 45.100 -0.007 0.000 0.774 185 G HN 0.570 nan 8.290 nan 0.000 0.729 186 R N 0.863 120.875 120.500 -0.814 0.000 2.140 186 R HA -0.120 4.222 4.340 0.003 0.000 0.250 186 R C 2.705 178.683 176.300 -0.537 0.000 1.150 186 R CA 1.759 57.266 56.100 -0.989 0.000 0.966 186 R CB -0.658 29.377 30.300 -0.442 0.000 0.869 186 R HN 0.355 nan 8.270 nan 0.000 0.445 187 A N -0.031 122.612 122.820 -0.295 0.000 2.076 187 A HA -0.117 4.205 4.320 0.003 0.000 0.220 187 A C 1.966 179.464 177.584 -0.143 0.000 1.160 187 A CA 1.363 53.300 52.037 -0.168 0.000 0.653 187 A CB -0.345 18.595 19.000 -0.100 0.000 0.801 187 A HN 0.292 nan 8.150 nan 0.000 0.455 188 I N -2.455 118.015 120.570 -0.168 0.000 3.136 188 I HA -0.008 4.164 4.170 0.003 0.000 0.262 188 I C 2.227 178.327 176.117 -0.029 0.000 1.132 188 I CA 0.578 61.838 61.300 -0.066 0.000 1.450 188 I CB -0.340 37.662 38.000 0.004 0.000 1.315 188 I HN 0.509 nan 8.210 nan 0.000 0.460 189 Y N 0.414 120.706 120.300 -0.013 0.000 2.497 189 Y HA 0.074 4.626 4.550 0.003 0.000 0.292 189 Y C 1.534 177.418 175.900 -0.027 0.000 1.137 189 Y CA 0.703 58.789 58.100 -0.025 0.000 1.285 189 Y CB -1.072 37.361 38.460 -0.045 0.000 0.991 189 Y HN 0.095 nan 8.280 nan 0.000 0.556 190 N N 0.764 119.411 118.700 -0.088 0.000 2.236 190 N HA 0.282 5.024 4.740 0.003 0.000 0.196 190 N C 0.066 175.558 175.510 -0.030 0.000 1.114 190 N CA 0.525 53.569 53.050 -0.011 0.000 0.859 190 N CB 0.309 38.744 38.487 -0.087 0.000 0.982 190 N HN 0.408 nan 8.380 nan 0.000 0.493 191 A N 1.399 124.195 122.820 -0.040 0.000 2.462 191 A HA 0.283 4.605 4.320 0.003 0.000 0.243 191 A C -1.074 176.508 177.584 -0.003 0.000 1.076 191 A CA -0.775 51.245 52.037 -0.028 0.000 0.773 191 A CB 0.314 19.296 19.000 -0.030 0.000 1.010 191 A HN -0.024 nan 8.150 nan 0.000 0.493 192 P HA -0.140 nan 4.420 nan 0.000 0.217 192 P C 0.289 177.594 177.300 0.009 0.000 1.151 192 P CA 1.674 64.776 63.100 0.004 0.000 0.849 192 P CB 0.114 31.814 31.700 -0.000 0.000 0.787 193 N N -2.303 116.401 118.700 0.006 0.000 2.664 193 N HA 0.176 4.918 4.740 0.003 0.000 0.257 193 N C -2.232 173.286 175.510 0.014 0.000 1.108 193 N CA -1.925 51.133 53.050 0.012 0.000 0.822 193 N CB 1.108 39.601 38.487 0.010 0.000 1.199 193 N HN -0.216 nan 8.380 nan 0.000 0.529 194 P HA -0.219 nan 4.420 nan 0.000 0.215 194 P C 1.221 178.544 177.300 0.040 0.000 1.157 194 P CA 1.083 64.203 63.100 0.032 0.000 0.874 194 P CB 0.201 31.932 31.700 0.053 0.000 0.790 195 R N -0.030 120.505 120.500 0.059 0.000 2.096 195 R HA -0.166 4.176 4.340 0.003 0.000 0.235 195 R C 2.051 178.383 176.300 0.053 0.000 1.127 195 R CA 1.365 57.530 56.100 0.108 0.000 0.968 195 R CB -0.392 29.982 30.300 0.123 0.000 0.861 195 R HN 0.099 nan 8.270 nan 0.000 0.440 196 E N 0.262 120.470 120.200 0.013 0.000 2.072 196 E HA -0.141 4.211 4.350 0.003 0.000 0.191 196 E C 1.875 178.426 176.600 -0.081 0.000 0.985 196 E CA 1.260 57.640 56.400 -0.034 0.000 0.801 196 E CB -0.202 29.490 29.700 -0.013 0.000 0.750 196 E HN 0.457 nan 8.360 nan 0.000 0.452 197 A N 1.468 124.257 122.820 -0.052 0.000 1.902 197 A HA -0.096 4.226 4.320 0.003 0.000 0.217 197 A C 2.421 179.954 177.584 -0.084 0.000 1.181 197 A CA 2.089 54.091 52.037 -0.058 0.000 0.623 197 A CB -0.587 18.390 19.000 -0.039 0.000 0.818 197 A HN 0.267 nan 8.150 nan 0.000 0.443 198 A N -0.249 122.524 122.820 -0.079 0.000 1.902 198 A HA -0.174 4.148 4.320 0.003 0.000 0.217 198 A C 2.153 179.544 177.584 -0.322 0.000 1.181 198 A CA 1.999 53.985 52.037 -0.085 0.000 0.623 198 A CB -0.466 18.560 19.000 0.044 0.000 0.818 198 A HN 0.557 nan 8.150 nan 0.000 0.443 199 K N -0.253 119.732 120.400 -0.691 0.000 2.026 199 K HA -0.113 4.209 4.320 0.003 0.000 0.208 199 K C 2.196 178.585 176.600 -0.353 0.000 1.048 199 K CA 1.273 56.893 56.287 -1.112 0.000 0.929 199 K CB -0.372 31.550 32.500 -0.963 0.000 0.713 199 K HN 0.348 nan 8.250 nan 0.000 0.439 200 A N 1.585 124.281 122.820 -0.208 0.000 1.883 200 A HA -0.179 4.142 4.320 0.003 0.000 0.217 200 A C 2.118 179.669 177.584 -0.053 0.000 1.186 200 A CA 1.799 53.779 52.037 -0.095 0.000 0.624 200 A CB -0.666 18.291 19.000 -0.072 0.000 0.822 200 A HN 0.382 nan 8.150 nan 0.000 0.444 201 I N -2.182 118.362 120.570 -0.044 0.000 2.286 201 I HA -0.248 3.924 4.170 0.003 0.000 0.248 201 I C 2.460 178.592 176.117 0.024 0.000 1.115 201 I CA 1.662 62.957 61.300 -0.009 0.000 1.392 201 I CB -0.440 37.562 38.000 0.004 0.000 1.065 201 I HN 0.541 nan 8.210 nan 0.000 0.418 202 Y N 2.124 122.356 120.300 -0.114 0.000 2.128 202 Y HA -0.323 4.229 4.550 0.003 0.000 0.284 202 Y C 2.198 178.066 175.900 -0.054 0.000 1.154 202 Y CA 1.890 59.949 58.100 -0.069 0.000 1.149 202 Y CB -0.280 38.113 38.460 -0.112 0.000 0.976 202 Y HN 0.188 nan 8.280 nan 0.000 0.505 203 D N 0.032 120.443 120.400 0.019 0.000 2.117 203 D HA -0.198 4.444 4.640 0.003 0.000 0.198 203 D C 2.086 178.335 176.300 -0.084 0.000 0.982 203 D CA 1.587 55.558 54.000 -0.047 0.000 0.828 203 D CB -0.427 40.375 40.800 0.003 0.000 0.967 203 D HN 0.622 nan 8.370 nan 0.000 0.464 204 E N 0.523 120.688 120.200 -0.059 0.000 2.058 204 E HA -0.176 4.176 4.350 0.003 0.000 0.194 204 E C 2.258 178.813 176.600 -0.075 0.000 0.997 204 E CA 0.856 57.223 56.400 -0.055 0.000 0.801 204 E CB -0.150 29.527 29.700 -0.038 0.000 0.746 204 E HN 0.230 nan 8.360 nan 0.000 0.450 205 I N 0.301 120.814 120.570 -0.094 0.000 2.361 205 I HA -0.237 3.934 4.170 0.003 0.000 0.251 205 I C 2.664 178.692 176.117 -0.149 0.000 1.133 205 I CA 0.955 62.190 61.300 -0.110 0.000 1.413 205 I CB -0.164 37.772 38.000 -0.106 0.000 1.073 205 I HN 0.080 nan 8.210 nan 0.000 0.424 206 R N 0.423 120.795 120.500 -0.213 0.000 2.090 206 R HA -0.035 4.307 4.340 0.003 0.000 0.228 206 R C 2.102 178.329 176.300 -0.122 0.000 1.110 206 R CA 1.126 57.099 56.100 -0.211 0.000 0.973 206 R CB -0.501 29.626 30.300 -0.288 0.000 0.869 206 R HN 0.368 nan 8.270 nan 0.000 0.440 207 G N 0.610 109.352 108.800 -0.096 0.000 3.028 207 G HA2 0.195 4.157 3.960 0.003 0.000 0.205 207 G HA3 0.195 4.157 3.960 0.003 0.000 0.205 207 G C -0.065 174.803 174.900 -0.054 0.000 1.182 207 G CA 0.175 45.238 45.100 -0.062 0.000 0.860 207 G HN 0.088 nan 8.290 nan 0.000 0.507 208 V N 0.000 119.875 119.914 -0.064 0.000 2.409 208 V HA 0.000 4.122 4.120 0.003 0.000 0.244 208 V CA 0.000 62.267 62.300 -0.054 0.000 1.235 208 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556