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 1zs8_1_C DATA FIRST_RESID 1 DATA SEQUENCE SHWLKTFRIV IMEPGILEPR FIQVSYVDSI QYQGFDSRSX XXGMQPRAAW DATA SEQUENCE MKQEPPEYWK NETEHAMGAS LLARRTLIYM VTENNNKKND YHTLQEVFGc DATA SEQUENCE NVAHDGSFLG GHYGLTYYGY DYIILNEDLN SWTTEGKVGG KFNXXXXXXS DATA SEQUENCE VTEGWRTYLK GEcTERFLRC LDLGKETLLR SDAPRTHVTH KVTXXXXVTL DATA SEQUENCE RcWALGFYPA DITLTWKRDG KNHTQDMELP DTRPAGDGTF QKWAAVVVPF DATA SEQUENCE GEELRYTcHV HHEGLPGPLT LKWG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.056 174.600 -0.906 0.000 1.055 1 S CA 0.000 57.617 58.200 -0.971 0.000 1.107 1 S CB 0.000 62.920 63.200 -0.466 0.000 0.593 2 H N 0.478 119.299 119.070 -0.415 0.000 2.946 2 H HA 0.559 5.115 4.556 -0.000 0.000 0.365 2 H C -1.493 173.551 175.328 -0.474 0.000 1.197 2 H CA -0.485 55.381 56.048 -0.304 0.000 1.131 2 H CB 1.345 30.915 29.762 -0.320 0.000 1.849 2 H HN 0.658 nan 8.280 nan 0.000 0.555 3 W N 1.278 122.521 121.300 -0.095 0.000 2.883 3 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 3 W C -0.989 175.528 176.519 -0.003 0.000 1.083 3 W CA -0.611 56.674 57.345 -0.101 0.000 1.233 3 W CB 1.779 31.226 29.460 -0.021 0.000 1.412 3 W HN 0.250 nan 8.180 nan 0.000 0.490 4 L N 4.446 125.847 121.223 0.297 0.000 2.316 4 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 4 L C -0.931 176.200 176.870 0.435 0.000 1.006 4 L CA -0.437 54.634 54.840 0.385 0.000 0.836 4 L CB 0.612 42.882 42.059 0.350 0.000 1.221 4 L HN 0.307 nan 8.230 nan 0.000 0.418 5 K N 2.796 123.438 120.400 0.404 0.000 2.375 5 K HA 0.751 5.071 4.320 -0.000 0.000 0.249 5 K C -0.996 175.638 176.600 0.056 0.000 0.942 5 K CA -0.774 55.610 56.287 0.161 0.000 0.806 5 K CB 2.289 34.804 32.500 0.025 0.000 1.227 5 K HN 0.419 nan 8.250 nan 0.000 0.430 6 T N 1.950 116.255 114.554 -0.415 0.000 2.824 6 T HA 0.543 4.892 4.350 -0.000 0.000 0.282 6 T C -1.173 173.122 174.700 -0.675 0.000 0.993 6 T CA -0.576 61.266 62.100 -0.430 0.000 0.967 6 T CB 0.344 68.789 68.868 -0.705 0.000 0.960 6 T HN 0.223 nan 8.240 nan 0.000 0.441 7 F N 2.268 122.123 119.950 -0.158 0.000 2.469 7 F HA 0.620 5.147 4.527 -0.000 0.000 0.332 7 F C 0.836 176.575 175.800 -0.102 0.000 1.103 7 F CA -1.033 56.896 58.000 -0.119 0.000 0.979 7 F CB 1.505 40.479 39.000 -0.043 0.000 1.137 7 F HN 0.121 nan 8.300 nan 0.000 0.463 8 R N 3.853 124.389 120.500 0.061 0.000 2.621 8 R HA 0.751 5.091 4.340 -0.000 0.000 0.292 8 R C -1.430 174.858 176.300 -0.020 0.000 0.969 8 R CA -0.825 55.260 56.100 -0.025 0.000 0.887 8 R CB 2.784 33.172 30.300 0.147 0.000 1.180 8 R HN 0.644 nan 8.270 nan 0.000 0.450 9 I N 1.745 122.220 120.570 -0.159 0.000 2.619 9 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 9 I C -0.657 175.472 176.117 0.020 0.000 1.100 9 I CA -1.169 60.111 61.300 -0.033 0.000 1.043 9 I CB 2.603 40.579 38.000 -0.039 0.000 1.239 9 I HN 0.137 nan 8.210 nan 0.000 0.420 10 V N 6.706 126.709 119.914 0.149 0.000 2.407 10 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 10 V C -0.199 176.004 176.094 0.182 0.000 1.018 10 V CA -0.345 62.094 62.300 0.233 0.000 0.842 10 V CB 1.853 33.833 31.823 0.261 0.000 0.996 10 V HN 0.470 nan 8.190 nan 0.000 0.426 11 I N 5.486 126.160 120.570 0.174 0.000 2.441 11 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 11 I C -0.292 175.937 176.117 0.186 0.000 0.994 11 I CA -0.446 60.956 61.300 0.170 0.000 1.144 11 I CB 1.919 39.999 38.000 0.133 0.000 1.314 11 I HN 0.408 nan 8.210 nan 0.000 0.445 12 M N 5.144 124.880 119.600 0.227 0.000 2.197 12 M HA 0.435 4.915 4.480 -0.000 0.000 0.301 12 M C -0.275 176.162 176.300 0.228 0.000 0.987 12 M CA -0.309 55.122 55.300 0.218 0.000 0.921 12 M CB 1.919 34.682 32.600 0.271 0.000 1.569 12 M HN 0.744 nan 8.290 nan 0.000 0.431 13 E N 3.322 123.608 120.200 0.145 0.000 2.235 13 E HA 0.675 5.025 4.350 -0.000 0.000 0.265 13 E C -2.917 173.621 176.600 -0.103 0.000 0.940 13 E CA -2.168 54.258 56.400 0.044 0.000 0.819 13 E CB 0.739 30.510 29.700 0.118 0.000 1.206 13 E HN 0.403 nan 8.360 nan 0.000 0.409 14 P HA 0.314 nan 4.420 nan 0.000 0.264 14 P C 0.865 178.102 177.300 -0.105 0.000 1.236 14 P CA 1.786 64.756 63.100 -0.216 0.000 0.811 14 P CB 0.627 32.130 31.700 -0.329 0.000 0.840 15 G N 2.268 111.040 108.800 -0.047 0.000 2.561 15 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.203 15 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.203 15 G C 0.604 175.505 174.900 0.002 0.000 1.101 15 G CA -0.214 44.873 45.100 -0.021 0.000 0.711 15 G HN 0.660 nan 8.290 nan 0.000 0.511 16 I N 2.119 122.696 120.570 0.012 0.000 2.919 16 I HA 0.654 4.823 4.170 -0.000 0.000 0.299 16 I C 2.646 178.783 176.117 0.033 0.000 1.221 16 I CA 1.262 62.581 61.300 0.031 0.000 1.424 16 I CB -0.992 37.038 38.000 0.051 0.000 1.358 16 I HN 1.792 nan 8.210 nan 0.000 0.551 17 L N 4.151 125.391 121.223 0.030 0.000 1.955 17 L HA 0.353 4.693 4.340 -0.000 0.000 0.213 17 L C 1.645 178.537 176.870 0.036 0.000 1.072 17 L CA 2.781 57.638 54.840 0.028 0.000 0.755 17 L CB -1.666 40.407 42.059 0.023 0.000 0.888 17 L HN 1.642 nan 8.230 nan 0.000 0.432 18 E N 0.214 120.441 120.200 0.044 0.000 2.212 18 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 18 E C -2.564 174.080 176.600 0.075 0.000 0.956 18 E CA -1.766 54.666 56.400 0.053 0.000 0.825 18 E CB -0.003 29.727 29.700 0.051 0.000 1.167 18 E HN 0.611 nan 8.360 nan 0.000 0.400 19 P HA 0.271 nan 4.420 nan 0.000 0.271 19 P C -0.475 176.913 177.300 0.147 0.000 1.218 19 P CA -0.374 62.796 63.100 0.118 0.000 0.780 19 P CB 0.626 32.395 31.700 0.115 0.000 0.901 20 R N 2.613 123.212 120.500 0.164 0.000 2.349 20 R HA 0.511 4.850 4.340 -0.000 0.000 0.299 20 R C -1.397 175.068 176.300 0.274 0.000 1.027 20 R CA -0.509 55.704 56.100 0.189 0.000 0.958 20 R CB 0.289 30.672 30.300 0.138 0.000 1.047 20 R HN 0.419 nan 8.270 nan 0.000 0.468 21 F N 6.368 126.403 119.950 0.142 0.000 2.540 21 F HA 0.530 5.057 4.527 -0.000 0.000 0.317 21 F C -1.029 174.907 175.800 0.226 0.000 1.104 21 F CA -0.928 57.171 58.000 0.165 0.000 0.913 21 F CB 1.247 40.342 39.000 0.158 0.000 1.170 21 F HN 0.518 nan 8.300 nan 0.000 0.450 22 I N 4.101 124.377 120.570 -0.491 0.000 2.802 22 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 22 I C -2.229 173.549 176.117 -0.564 0.000 1.176 22 I CA -0.585 60.549 61.300 -0.277 0.000 1.025 22 I CB 2.320 40.269 38.000 -0.084 0.000 1.243 22 I HN 0.769 nan 8.210 nan 0.000 0.424 23 Q N 5.668 125.347 119.800 -0.202 0.000 2.263 23 Q HA 0.633 4.973 4.340 -0.000 0.000 0.266 23 Q C -1.937 174.088 176.000 0.042 0.000 1.002 23 Q CA -0.718 55.013 55.803 -0.119 0.000 0.790 23 Q CB 2.646 31.352 28.738 -0.054 0.000 1.272 23 Q HN 0.791 nan 8.270 nan 0.000 0.435 24 V N 0.014 119.970 119.914 0.071 0.000 2.864 24 V HA 0.863 4.982 4.120 -0.000 0.000 0.314 24 V C -0.602 175.561 176.094 0.116 0.000 1.073 24 V CA -0.608 61.720 62.300 0.047 0.000 0.956 24 V CB 2.104 33.949 31.823 0.036 0.000 1.023 24 V HN 0.651 nan 8.190 nan 0.000 0.435 25 S N 1.826 117.460 115.700 -0.111 0.000 2.521 25 S HA 0.830 5.300 4.470 -0.000 0.000 0.295 25 S C -1.520 172.997 174.600 -0.138 0.000 1.098 25 S CA -0.329 57.832 58.200 -0.065 0.000 0.999 25 S CB 1.295 64.320 63.200 -0.292 0.000 1.034 25 S HN 0.703 nan 8.310 nan 0.000 0.483 26 Y N 0.505 120.984 120.300 0.299 0.000 2.524 26 Y HA 0.648 5.198 4.550 -0.000 0.000 0.344 26 Y C -0.131 176.145 175.900 0.627 0.000 1.012 26 Y CA -0.973 57.403 58.100 0.459 0.000 1.068 26 Y CB 1.624 40.304 38.460 0.367 0.000 1.249 26 Y HN 0.384 nan 8.280 nan 0.000 0.468 27 V N 4.483 124.855 119.914 0.763 0.000 2.305 27 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 27 V C -0.591 175.823 176.094 0.533 0.000 1.020 27 V CA -0.318 62.333 62.300 0.585 0.000 0.811 27 V CB -0.275 31.832 31.823 0.474 0.000 1.031 27 V HN 0.972 nan 8.190 nan 0.000 0.439 28 D N 3.663 124.355 120.400 0.486 0.000 3.301 28 D HA -0.254 4.386 4.640 -0.000 0.000 0.217 28 D C 1.528 178.106 176.300 0.462 0.000 1.548 28 D CA 1.661 55.920 54.000 0.431 0.000 1.118 28 D CB -0.689 40.366 40.800 0.425 0.000 0.684 28 D HN 0.907 nan 8.370 nan 0.000 0.821 29 S N -0.175 115.794 115.700 0.448 0.000 2.493 29 S HA -0.068 4.401 4.470 -0.000 0.000 0.243 29 S C 1.176 176.139 174.600 0.605 0.000 0.991 29 S CA 0.657 59.162 58.200 0.509 0.000 0.957 29 S CB -0.292 63.294 63.200 0.644 0.000 0.756 29 S HN 0.398 nan 8.310 nan 0.000 0.521 30 I N 1.861 122.785 120.570 0.591 0.000 2.342 30 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 30 I C 0.250 176.594 176.117 0.378 0.000 1.010 30 I CA -0.407 61.184 61.300 0.485 0.000 1.308 30 I CB 1.220 39.520 38.000 0.499 0.000 1.400 30 I HN 0.223 nan 8.210 nan 0.000 0.488 31 Q N 5.629 125.419 119.800 -0.015 0.000 2.261 31 Q HA 0.160 4.500 4.340 -0.000 0.000 0.252 31 Q C -0.607 175.311 176.000 -0.137 0.000 0.915 31 Q CA -0.346 55.125 55.803 -0.554 0.000 0.915 31 Q CB 0.984 29.183 28.738 -0.898 0.000 1.204 31 Q HN 0.737 nan 8.270 nan 0.000 0.421 32 Y N 0.965 121.139 120.300 -0.210 0.000 2.432 32 Y HA 0.423 4.973 4.550 -0.000 0.000 0.252 32 Y C -0.140 175.705 175.900 -0.092 0.000 1.097 32 Y CA -0.539 57.420 58.100 -0.236 0.000 1.250 32 Y CB 0.749 38.999 38.460 -0.349 0.000 1.245 32 Y HN 0.460 nan 8.280 nan 0.000 0.522 33 Q N 0.168 119.709 119.800 -0.431 0.000 2.683 33 Q HA 0.741 5.080 4.340 -0.000 0.000 0.302 33 Q C -1.189 174.737 176.000 -0.124 0.000 1.042 33 Q CA -1.060 54.656 55.803 -0.144 0.000 0.773 33 Q CB 2.716 31.366 28.738 -0.147 0.000 1.508 33 Q HN 0.420 nan 8.270 nan 0.000 0.459 34 G N 0.725 109.538 108.800 0.021 0.000 2.657 34 G HA2 0.446 4.406 3.960 -0.000 0.000 0.303 34 G HA3 0.446 4.406 3.960 -0.000 0.000 0.303 34 G C -2.344 172.635 174.900 0.132 0.000 1.457 34 G CA -0.481 44.636 45.100 0.028 0.000 0.982 34 G HN 0.317 nan 8.290 nan 0.000 0.583 35 F N 2.537 122.498 119.950 0.018 0.000 2.540 35 F HA 0.787 5.313 4.527 -0.000 0.000 0.317 35 F C -1.491 174.334 175.800 0.042 0.000 1.104 35 F CA -1.216 56.824 58.000 0.067 0.000 0.913 35 F CB 2.603 41.691 39.000 0.146 0.000 1.170 35 F HN 0.374 nan 8.300 nan 0.000 0.450 36 D N 2.889 123.084 120.400 -0.342 0.000 2.686 36 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 36 D C 0.581 176.774 176.300 -0.178 0.000 1.260 36 D CA 0.134 54.086 54.000 -0.081 0.000 0.910 36 D CB 2.257 43.001 40.800 -0.093 0.000 1.323 36 D HN 0.615 nan 8.370 nan 0.000 0.561 37 S N 2.804 118.639 115.700 0.226 0.000 2.402 37 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 37 S C 1.769 176.403 174.600 0.056 0.000 1.030 37 S CA 1.446 59.790 58.200 0.241 0.000 1.003 37 S CB -0.422 63.009 63.200 0.385 0.000 0.813 37 S HN 0.552 nan 8.310 nan 0.000 0.477 38 R N 1.668 122.188 120.500 0.034 0.000 2.849 38 R HA 0.508 4.848 4.340 -0.000 0.000 0.238 38 R C 0.846 177.115 176.300 -0.053 0.000 1.403 38 R CA 0.631 56.734 56.100 0.004 0.000 1.303 38 R CB -1.920 28.389 30.300 0.014 0.000 1.191 38 R HN 0.534 nan 8.270 nan 0.000 0.533 44 M N 2.217 121.967 119.600 0.251 0.000 2.264 44 M HA 0.536 5.016 4.480 -0.000 0.000 0.340 44 M C 0.204 176.638 176.300 0.223 0.000 1.420 44 M CA -0.201 55.317 55.300 0.363 0.000 1.254 44 M CB -0.083 32.810 32.600 0.489 0.000 1.575 44 M HN 0.471 nan 8.290 nan 0.000 0.452 45 Q N 5.205 125.018 119.800 0.020 0.000 2.256 45 Q HA 0.571 4.911 4.340 -0.000 0.000 0.232 45 Q C -2.347 173.543 176.000 -0.184 0.000 0.965 45 Q CA -1.793 53.876 55.803 -0.224 0.000 0.908 45 Q CB 1.134 29.755 28.738 -0.196 0.000 1.209 45 Q HN 0.432 nan 8.270 nan 0.000 0.489 46 P HA 0.303 nan 4.420 nan 0.000 0.287 46 P C -0.607 176.621 177.300 -0.120 0.000 1.270 46 P CA -0.437 62.582 63.100 -0.134 0.000 0.844 46 P CB 1.214 32.757 31.700 -0.261 0.000 1.068 47 R N 0.394 120.838 120.500 -0.095 0.000 2.492 47 R HA 0.377 4.717 4.340 -0.000 0.000 0.219 47 R C 0.217 176.423 176.300 -0.157 0.000 0.886 47 R CA 0.047 56.069 56.100 -0.131 0.000 1.003 47 R CB -0.028 30.182 30.300 -0.149 0.000 1.345 47 R HN 0.474 nan 8.270 nan 0.000 0.631 48 A N 0.642 123.309 122.820 -0.255 0.000 2.292 48 A HA 0.653 4.973 4.320 -0.000 0.000 0.319 48 A C 1.176 178.510 177.584 -0.416 0.000 1.206 48 A CA 0.230 52.017 52.037 -0.416 0.000 0.835 48 A CB 1.131 19.587 19.000 -0.906 0.000 1.164 48 A HN 0.199 nan 8.150 nan 0.000 0.505 49 A N 2.932 125.648 122.820 -0.174 0.000 1.940 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 49 A C 1.754 179.347 177.584 0.015 0.000 1.190 49 A CA 2.052 54.066 52.037 -0.039 0.000 0.647 49 A CB -0.922 18.115 19.000 0.061 0.000 0.821 49 A HN 1.282 nan 8.150 nan 0.000 0.457 50 W N -1.958 119.367 121.300 0.041 0.000 2.721 50 W HA -0.003 4.657 4.660 -0.000 0.000 0.245 50 W C 1.273 177.828 176.519 0.060 0.000 1.276 50 W CA 0.792 58.157 57.345 0.033 0.000 1.342 50 W CB -0.954 28.508 29.460 0.004 0.000 1.135 50 W HN 0.187 nan 8.180 nan 0.000 0.654 51 M N 2.046 121.550 119.600 -0.159 0.000 2.419 51 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 51 M C 2.510 178.934 176.300 0.206 0.000 1.082 51 M CA 1.908 57.202 55.300 -0.009 0.000 1.119 51 M CB -1.477 31.124 32.600 0.002 0.000 1.398 51 M HN 0.206 nan 8.290 nan 0.000 0.453 52 K N 0.513 120.995 120.400 0.136 0.000 2.589 52 K HA -0.061 4.259 4.320 -0.000 0.000 0.195 52 K C 1.636 178.336 176.600 0.167 0.000 1.042 52 K CA 1.731 58.105 56.287 0.145 0.000 0.940 52 K CB -1.827 30.709 32.500 0.059 0.000 0.776 52 K HN 0.681 nan 8.250 nan 0.000 0.487 53 Q N 0.963 120.855 119.800 0.153 0.000 2.247 53 Q HA 0.173 4.513 4.340 -0.000 0.000 0.205 53 Q C 0.192 176.236 176.000 0.073 0.000 0.896 53 Q CA 0.000 55.868 55.803 0.108 0.000 0.950 53 Q CB -0.158 28.637 28.738 0.095 0.000 1.054 53 Q HN 0.731 nan 8.270 nan 0.000 0.482 54 E N 0.810 121.080 120.200 0.116 0.000 2.202 54 E HA 0.400 4.750 4.350 -0.000 0.000 0.272 54 E C -2.519 174.170 176.600 0.148 0.000 0.951 54 E CA -2.121 54.259 56.400 -0.033 0.000 0.813 54 E CB 1.722 31.131 29.700 -0.484 0.000 1.151 54 E HN 0.218 nan 8.360 nan 0.000 0.398 55 P HA 0.052 nan 4.420 nan 0.000 0.267 55 P C -2.070 175.397 177.300 0.279 0.000 1.200 55 P CA -0.904 62.289 63.100 0.154 0.000 0.772 55 P CB 0.131 31.890 31.700 0.098 0.000 0.855 56 P HA -0.138 nan 4.420 nan 0.000 0.222 56 P C 1.453 178.922 177.300 0.283 0.000 1.147 56 P CA 1.601 64.921 63.100 0.367 0.000 0.790 56 P CB -0.284 31.554 31.700 0.229 0.000 0.780 57 E N -0.798 119.517 120.200 0.192 0.000 2.209 57 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 57 E C 1.795 178.474 176.600 0.132 0.000 0.993 57 E CA 1.186 57.670 56.400 0.141 0.000 0.819 57 E CB -1.804 27.961 29.700 0.109 0.000 0.745 57 E HN 0.368 nan 8.360 nan 0.000 0.477 58 Y N -0.587 119.694 120.300 -0.032 0.000 2.114 58 Y HA -0.077 4.472 4.550 -0.000 0.000 0.284 58 Y C 2.221 178.011 175.900 -0.183 0.000 1.119 58 Y CA 2.086 60.067 58.100 -0.199 0.000 1.108 58 Y CB -0.649 37.538 38.460 -0.455 0.000 0.995 58 Y HN 0.339 nan 8.280 nan 0.000 0.491 59 W N 0.946 122.286 121.300 0.068 0.000 2.364 59 W HA -0.130 4.529 4.660 -0.000 0.000 0.281 59 W C 2.603 179.110 176.519 -0.021 0.000 1.219 59 W CA 2.095 59.421 57.345 -0.033 0.000 1.220 59 W CB -0.789 28.738 29.460 0.111 0.000 1.127 59 W HN 0.103 nan 8.180 nan 0.000 0.556 60 K N 0.729 121.245 120.400 0.193 0.000 2.002 60 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 60 K C 1.643 178.302 176.600 0.097 0.000 1.048 60 K CA 1.783 58.157 56.287 0.144 0.000 0.930 60 K CB -1.425 31.149 32.500 0.124 0.000 0.714 60 K HN 0.242 nan 8.250 nan 0.000 0.438 61 N N 0.507 119.232 118.700 0.041 0.000 2.005 61 N HA -0.185 4.555 4.740 -0.000 0.000 0.199 61 N C 1.844 177.452 175.510 0.163 0.000 1.054 61 N CA 1.748 54.852 53.050 0.091 0.000 0.864 61 N CB -0.204 38.278 38.487 -0.010 0.000 1.063 61 N HN 0.506 nan 8.380 nan 0.000 0.428 62 E N 0.253 120.350 120.200 -0.171 0.000 2.065 62 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 62 E C 1.985 178.658 176.600 0.121 0.000 1.016 62 E CA 1.418 57.729 56.400 -0.149 0.000 0.818 62 E CB -0.954 28.512 29.700 -0.389 0.000 0.749 62 E HN 0.456 nan 8.360 nan 0.000 0.453 63 T N 0.827 115.490 114.554 0.182 0.000 2.788 63 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 63 T C 2.091 176.900 174.700 0.182 0.000 1.044 63 T CA 2.061 64.323 62.100 0.269 0.000 1.139 63 T CB -0.378 68.663 68.868 0.289 0.000 0.867 63 T HN 0.540 nan 8.240 nan 0.000 0.454 64 E N 1.539 121.826 120.200 0.145 0.000 2.051 64 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 64 E C 1.754 178.341 176.600 -0.023 0.000 0.991 64 E CA 1.857 58.283 56.400 0.043 0.000 0.799 64 E CB -1.261 28.432 29.700 -0.012 0.000 0.748 64 E HN 0.797 nan 8.360 nan 0.000 0.449 65 H N 0.226 119.276 119.070 -0.034 0.000 2.290 65 H HA 0.200 4.755 4.556 -0.000 0.000 0.298 65 H C 2.560 177.830 175.328 -0.096 0.000 1.087 65 H CA 1.882 57.901 56.048 -0.048 0.000 1.291 65 H CB -0.469 29.283 29.762 -0.017 0.000 1.369 65 H HN 0.514 nan 8.280 nan 0.000 0.492 66 A N 0.505 123.324 122.820 -0.002 0.000 1.908 66 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 66 A C 2.334 179.635 177.584 -0.472 0.000 1.181 66 A CA 2.061 53.932 52.037 -0.275 0.000 0.627 66 A CB -0.670 17.957 19.000 -0.621 0.000 0.818 66 A HN 0.312 nan 8.150 nan 0.000 0.445 67 M N 0.133 119.543 119.600 -0.316 0.000 2.082 67 M HA -0.104 4.376 4.480 -0.000 0.000 0.258 67 M C 2.024 178.191 176.300 -0.221 0.000 1.069 67 M CA 1.829 57.012 55.300 -0.195 0.000 1.102 67 M CB -1.055 31.530 32.600 -0.026 0.000 1.336 67 M HN 0.390 nan 8.290 nan 0.000 0.404 68 G N -1.311 107.382 108.800 -0.178 0.000 2.434 68 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.214 68 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.214 68 G C 1.577 176.358 174.900 -0.199 0.000 1.202 68 G CA 1.168 46.169 45.100 -0.165 0.000 0.788 68 G HN 0.662 nan 8.290 nan 0.000 0.539 69 A N 0.675 123.390 122.820 -0.176 0.000 1.927 69 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 69 A C 2.657 180.003 177.584 -0.398 0.000 1.185 69 A CA 2.795 54.744 52.037 -0.147 0.000 0.639 69 A CB -1.077 17.944 19.000 0.036 0.000 0.820 69 A HN 0.527 nan 8.150 nan 0.000 0.451 70 S N -0.915 114.274 115.700 -0.852 0.000 2.359 70 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 70 S C 2.194 176.445 174.600 -0.581 0.000 1.035 70 S CA 2.330 59.695 58.200 -1.393 0.000 1.018 70 S CB -0.924 61.472 63.200 -1.340 0.000 0.876 70 S HN 1.172 nan 8.310 nan 0.000 0.448 71 L N 1.110 122.127 121.223 -0.343 0.000 2.012 71 L HA 0.149 4.488 4.340 -0.000 0.000 0.210 71 L C 2.812 179.594 176.870 -0.146 0.000 1.073 71 L CA 2.295 57.023 54.840 -0.187 0.000 0.748 71 L CB -1.789 40.190 42.059 -0.133 0.000 0.891 71 L HN 0.549 nan 8.230 nan 0.000 0.431 72 L N -0.467 120.669 121.223 -0.146 0.000 1.989 72 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 72 L C 3.199 180.044 176.870 -0.042 0.000 1.071 72 L CA 1.509 56.299 54.840 -0.082 0.000 0.749 72 L CB -0.545 41.478 42.059 -0.061 0.000 0.890 72 L HN 0.524 nan 8.230 nan 0.000 0.431 73 A N -0.005 122.788 122.820 -0.045 0.000 1.883 73 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 73 A C 2.279 179.896 177.584 0.054 0.000 1.186 73 A CA 1.931 54.006 52.037 0.064 0.000 0.624 73 A CB -0.552 18.569 19.000 0.202 0.000 0.822 73 A HN 0.366 nan 8.150 nan 0.000 0.444 74 R N -0.904 119.599 120.500 0.004 0.000 2.083 74 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 74 R C 2.725 179.028 176.300 0.005 0.000 1.137 74 R CA 2.049 58.163 56.100 0.023 0.000 0.951 74 R CB -0.644 29.656 30.300 0.000 0.000 0.851 74 R HN 0.539 nan 8.270 nan 0.000 0.434 75 R N 0.739 121.231 120.500 -0.014 0.000 2.096 75 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 75 R C 2.319 178.631 176.300 0.020 0.000 1.139 75 R CA 2.367 58.461 56.100 -0.011 0.000 0.952 75 R CB -2.114 28.165 30.300 -0.035 0.000 0.854 75 R HN 0.386 nan 8.270 nan 0.000 0.436 76 T N 1.140 115.713 114.554 0.031 0.000 2.708 76 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 76 T C 2.013 176.739 174.700 0.043 0.000 1.037 76 T CA 1.232 63.380 62.100 0.080 0.000 1.146 76 T CB -0.359 68.558 68.868 0.082 0.000 0.865 76 T HN 0.343 nan 8.240 nan 0.000 0.435 77 L N 0.181 121.396 121.223 -0.014 0.000 2.012 77 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 77 L C 2.344 179.076 176.870 -0.229 0.000 1.073 77 L CA 1.565 56.324 54.840 -0.135 0.000 0.748 77 L CB -0.353 41.678 42.059 -0.046 0.000 0.891 77 L HN 0.197 nan 8.230 nan 0.000 0.431 78 I N -0.930 119.572 120.570 -0.115 0.000 2.208 78 I HA -0.348 3.821 4.170 -0.000 0.000 0.245 78 I C 2.287 178.341 176.117 -0.103 0.000 1.097 78 I CA 1.426 62.652 61.300 -0.123 0.000 1.363 78 I CB -0.645 37.326 38.000 -0.048 0.000 1.051 78 I HN 0.328 nan 8.210 nan 0.000 0.413 79 Y N 1.175 121.383 120.300 -0.153 0.000 2.070 79 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 79 Y C 2.454 178.257 175.900 -0.162 0.000 1.148 79 Y CA 1.885 59.911 58.100 -0.124 0.000 1.125 79 Y CB -0.549 37.860 38.460 -0.084 0.000 0.975 79 Y HN 0.094 nan 8.280 nan 0.000 0.492 80 M N -1.015 118.320 119.600 -0.443 0.000 2.159 80 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 80 M C 2.008 177.968 176.300 -0.567 0.000 1.063 80 M CA 1.609 56.565 55.300 -0.573 0.000 1.110 80 M CB -0.743 31.590 32.600 -0.445 0.000 1.374 80 M HN 0.158 nan 8.290 nan 0.000 0.411 81 V N 0.268 119.775 119.914 -0.678 0.000 2.568 81 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 81 V C 2.337 178.234 176.094 -0.328 0.000 1.072 81 V CA 2.057 64.018 62.300 -0.565 0.000 1.084 81 V CB -1.000 30.400 31.823 -0.705 0.000 0.676 81 V HN 0.516 nan 8.190 nan 0.000 0.469 82 T N -0.765 113.605 114.554 -0.307 0.000 2.668 82 T HA -0.123 4.227 4.350 -0.000 0.000 0.258 82 T C 1.930 176.502 174.700 -0.215 0.000 1.051 82 T CA 1.261 63.235 62.100 -0.211 0.000 1.155 82 T CB -0.231 68.545 68.868 -0.154 0.000 0.864 82 T HN 0.411 nan 8.240 nan 0.000 0.413 83 E N 1.855 121.853 120.200 -0.336 0.000 2.086 83 E HA -0.136 4.214 4.350 -0.000 0.000 0.200 83 E C 1.822 178.327 176.600 -0.158 0.000 1.012 83 E CA 1.040 57.273 56.400 -0.278 0.000 0.812 83 E CB -0.526 28.905 29.700 -0.448 0.000 0.743 83 E HN 0.458 nan 8.360 nan 0.000 0.453 84 N N 0.487 119.095 118.700 -0.153 0.000 2.449 84 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 84 N C 0.203 175.644 175.510 -0.114 0.000 1.161 84 N CA 0.791 53.772 53.050 -0.115 0.000 0.863 84 N CB -0.536 37.842 38.487 -0.182 0.000 0.980 84 N HN 0.364 nan 8.380 nan 0.000 0.458 85 N N 0.858 119.494 118.700 -0.107 0.000 2.686 85 N HA -0.235 4.505 4.740 -0.000 0.000 0.261 85 N C -0.463 175.013 175.510 -0.057 0.000 1.001 85 N CA 1.139 54.145 53.050 -0.073 0.000 0.764 85 N CB -2.539 35.924 38.487 -0.041 0.000 0.898 85 N HN 0.536 nan 8.380 nan 0.000 0.544 86 N N -0.132 118.525 118.700 -0.070 0.000 2.472 86 N HA 0.652 5.392 4.740 -0.000 0.000 0.289 86 N C 0.598 176.144 175.510 0.061 0.000 1.156 86 N CA -0.125 52.930 53.050 0.009 0.000 0.940 86 N CB 0.735 39.259 38.487 0.062 0.000 1.200 86 N HN 0.783 nan 8.380 nan 0.000 0.511 87 K N 1.119 121.592 120.400 0.121 0.000 2.255 87 K HA 0.016 4.336 4.320 -0.000 0.000 0.269 87 K C 1.253 177.967 176.600 0.190 0.000 1.158 87 K CA 0.672 57.029 56.287 0.117 0.000 1.155 87 K CB -1.331 31.228 32.500 0.098 0.000 0.889 87 K HN 0.731 nan 8.250 nan 0.000 0.440 88 K N 2.044 122.494 120.400 0.085 0.000 2.097 88 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 88 K C 1.189 177.877 176.600 0.146 0.000 1.052 88 K CA 2.263 58.584 56.287 0.056 0.000 0.932 88 K CB -0.769 31.734 32.500 0.005 0.000 0.716 88 K HN 0.945 nan 8.250 nan 0.000 0.455 89 N N 1.066 119.828 118.700 0.103 0.000 2.420 89 N HA 0.318 5.058 4.740 -0.000 0.000 0.249 89 N C -1.021 174.504 175.510 0.026 0.000 1.033 89 N CA 0.341 53.430 53.050 0.065 0.000 0.944 89 N CB 0.601 39.099 38.487 0.018 0.000 1.113 89 N HN 0.686 nan 8.380 nan 0.000 0.502 90 D N 1.464 121.852 120.400 -0.020 0.000 3.047 90 D HA -0.117 4.523 4.640 -0.000 0.000 0.310 90 D C -1.261 174.872 176.300 -0.279 0.000 1.232 90 D CA -0.587 53.284 54.000 -0.214 0.000 0.709 90 D CB -0.465 40.241 40.800 -0.158 0.000 1.284 90 D HN 0.193 nan 8.370 nan 0.000 0.458 91 Y N 0.705 120.891 120.300 -0.190 0.000 2.712 91 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 91 Y C 0.680 176.280 175.900 -0.501 0.000 1.225 91 Y CA 0.894 58.874 58.100 -0.200 0.000 1.499 91 Y CB 0.146 38.560 38.460 -0.077 0.000 1.288 91 Y HN 0.247 nan 8.280 nan 0.000 0.575 92 H N 0.660 119.957 119.070 0.377 0.000 3.086 92 H HA 0.396 4.952 4.556 -0.000 0.000 0.353 92 H C -1.065 174.454 175.328 0.318 0.000 1.134 92 H CA -0.830 55.447 56.048 0.382 0.000 1.248 92 H CB 2.087 32.007 29.762 0.264 0.000 1.878 92 H HN 0.510 nan 8.280 nan 0.000 0.527 93 T N 2.818 117.664 114.554 0.487 0.000 2.916 93 T HA 0.375 4.725 4.350 -0.000 0.000 0.298 93 T C -0.620 174.282 174.700 0.337 0.000 1.031 93 T CA -0.659 61.634 62.100 0.320 0.000 0.993 93 T CB 2.049 71.040 68.868 0.205 0.000 1.045 93 T HN 0.261 nan 8.240 nan 0.000 0.454 94 L N 3.248 124.608 121.223 0.227 0.000 2.325 94 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 94 L C -0.875 176.088 176.870 0.154 0.000 1.004 94 L CA -0.119 54.838 54.840 0.195 0.000 0.823 94 L CB 1.425 43.576 42.059 0.153 0.000 1.236 94 L HN 0.630 nan 8.230 nan 0.000 0.415 95 Q N 4.063 123.940 119.800 0.128 0.000 2.375 95 Q HA 0.582 4.922 4.340 -0.000 0.000 0.271 95 Q C -1.377 174.655 176.000 0.053 0.000 1.074 95 Q CA -0.693 55.165 55.803 0.091 0.000 0.808 95 Q CB 2.968 31.755 28.738 0.081 0.000 1.327 95 Q HN 0.573 nan 8.270 nan 0.000 0.441 96 E N 1.497 121.713 120.200 0.028 0.000 2.308 96 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 96 E C -1.726 174.763 176.600 -0.185 0.000 0.890 96 E CA -0.747 55.614 56.400 -0.065 0.000 0.754 96 E CB 1.984 31.735 29.700 0.085 0.000 1.207 96 E HN 0.395 nan 8.360 nan 0.000 0.426 97 V N 3.325 123.006 119.914 -0.388 0.000 2.686 97 V HA 0.691 4.810 4.120 -0.000 0.000 0.306 97 V C -0.847 174.953 176.094 -0.490 0.000 1.065 97 V CA -0.916 61.040 62.300 -0.573 0.000 0.894 97 V CB 0.923 32.423 31.823 -0.538 0.000 1.004 97 V HN 0.636 nan 8.190 nan 0.000 0.424 98 F N 0.602 120.377 119.950 -0.292 0.000 2.645 98 F HA 1.076 5.603 4.527 -0.000 0.000 0.310 98 F C -0.031 175.869 175.800 0.168 0.000 1.102 98 F CA -0.699 57.248 58.000 -0.087 0.000 0.952 98 F CB 1.868 40.920 39.000 0.086 0.000 1.326 98 F HN 0.996 nan 8.300 nan 0.000 0.456 99 G N -0.447 108.708 108.800 0.590 0.000 2.355 99 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 99 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 99 G C -1.961 173.302 174.900 0.605 0.000 1.507 99 G CA -0.531 44.926 45.100 0.595 0.000 0.823 99 G HN 1.496 nan 8.290 nan 0.000 0.569 100 c N -0.392 118.430 118.600 0.371 0.000 2.382 100 c HA 0.817 5.387 4.570 -0.000 0.000 0.327 100 c C 0.284 173.999 174.090 -0.625 0.000 1.250 100 c CA -1.253 55.070 56.329 -0.010 0.000 1.707 100 c CB 0.816 43.432 42.510 0.178 0.000 2.272 100 c HN 0.838 nan 8.230 nan 0.000 0.506 101 N N 1.764 119.674 118.700 -1.317 0.000 2.462 101 N HA 0.494 5.234 4.740 -0.000 0.000 0.242 101 N C -0.990 173.873 175.510 -1.079 0.000 1.010 101 N CA -0.208 51.770 53.050 -1.787 0.000 0.939 101 N CB 0.693 37.971 38.487 -2.015 0.000 1.127 101 N HN 0.660 nan 8.380 nan 0.000 0.509 102 V N 2.426 121.829 119.914 -0.852 0.000 2.483 102 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 102 V C 0.492 176.359 176.094 -0.378 0.000 1.035 102 V CA -0.820 61.172 62.300 -0.513 0.000 0.896 102 V CB 1.279 32.886 31.823 -0.360 0.000 0.986 102 V HN 0.765 nan 8.190 nan 0.000 0.447 103 A N 2.743 125.427 122.820 -0.227 0.000 2.313 103 A HA 0.314 4.634 4.320 -0.000 0.000 0.261 103 A C 1.167 178.727 177.584 -0.039 0.000 1.090 103 A CA -0.142 51.768 52.037 -0.212 0.000 0.807 103 A CB -0.075 18.852 19.000 -0.121 0.000 1.055 103 A HN 0.968 nan 8.150 nan 0.000 0.492 104 H N 0.648 119.728 119.070 0.016 0.000 2.492 104 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 104 H C 0.349 175.751 175.328 0.124 0.000 1.095 104 H CA 1.817 57.928 56.048 0.104 0.000 1.281 104 H CB 0.060 29.837 29.762 0.025 0.000 1.374 104 H HN 0.797 nan 8.280 nan 0.000 0.545 105 D N -1.166 119.345 120.400 0.185 0.000 2.722 105 D HA 0.128 4.767 4.640 -0.000 0.000 0.239 105 D C 1.355 177.722 176.300 0.113 0.000 1.249 105 D CA 0.278 54.354 54.000 0.126 0.000 0.830 105 D CB -0.298 40.554 40.800 0.086 0.000 1.025 105 D HN 0.322 nan 8.370 nan 0.000 0.486 106 G N 0.966 109.862 108.800 0.161 0.000 2.205 106 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.269 106 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.269 106 G C 0.411 175.400 174.900 0.147 0.000 0.977 106 G CA 0.755 45.953 45.100 0.164 0.000 0.652 106 G HN 0.761 nan 8.290 nan 0.000 0.539 107 S N -0.403 115.361 115.700 0.108 0.000 2.554 107 S HA 0.660 5.130 4.470 -0.000 0.000 0.278 107 S C -0.059 174.592 174.600 0.085 0.000 1.242 107 S CA -0.861 57.399 58.200 0.100 0.000 1.051 107 S CB 1.879 65.119 63.200 0.068 0.000 0.986 107 S HN 0.915 nan 8.310 nan 0.000 0.502 108 F N 2.797 122.731 119.950 -0.026 0.000 2.578 108 F HA 0.232 4.759 4.527 -0.000 0.000 0.381 108 F C 0.701 176.444 175.800 -0.096 0.000 1.069 108 F CA -0.188 57.771 58.000 -0.068 0.000 1.231 108 F CB 0.106 39.082 39.000 -0.040 0.000 1.086 108 F HN 0.636 nan 8.300 nan 0.000 0.564 109 L N 4.445 125.268 121.223 -0.668 0.000 2.445 109 L HA 0.453 4.793 4.340 -0.000 0.000 0.207 109 L C 1.192 177.722 176.870 -0.567 0.000 1.053 109 L CA 0.447 55.004 54.840 -0.473 0.000 0.841 109 L CB -0.400 41.387 42.059 -0.454 0.000 1.074 109 L HN 0.776 nan 8.230 nan 0.000 0.479 110 G N -1.276 106.888 108.800 -1.060 0.000 2.490 110 G HA2 0.548 4.508 3.960 -0.000 0.000 0.308 110 G HA3 0.548 4.508 3.960 -0.000 0.000 0.308 110 G C -1.605 172.854 174.900 -0.735 0.000 1.286 110 G CA 0.063 44.769 45.100 -0.656 0.000 0.825 110 G HN 0.172 nan 8.290 nan 0.000 0.479 111 G N -1.978 106.785 108.800 -0.062 0.000 2.645 111 G HA2 0.678 4.638 3.960 -0.000 0.000 0.292 111 G HA3 0.678 4.638 3.960 -0.000 0.000 0.292 111 G C -2.034 173.154 174.900 0.482 0.000 1.415 111 G CA -0.241 44.998 45.100 0.232 0.000 0.785 111 G HN 1.337 nan 8.290 nan 0.000 0.483 112 H N -1.598 117.709 119.070 0.396 0.000 3.064 112 H HA 0.701 5.257 4.556 -0.000 0.000 0.352 112 H C -2.381 173.042 175.328 0.158 0.000 1.260 112 H CA -0.968 55.212 56.048 0.221 0.000 1.160 112 H CB 2.018 31.861 29.762 0.135 0.000 1.879 112 H HN 0.814 nan 8.280 nan 0.000 0.544 113 Y N 2.310 122.042 120.300 -0.947 0.000 2.436 113 Y HA 0.559 5.109 4.550 -0.000 0.000 0.327 113 Y C -1.429 173.989 175.900 -0.805 0.000 1.138 113 Y CA 0.094 57.697 58.100 -0.828 0.000 1.042 113 Y CB 1.807 39.716 38.460 -0.918 0.000 1.302 113 Y HN 0.979 nan 8.280 nan 0.000 0.439 114 G N 4.464 112.411 108.800 -1.422 0.000 2.742 114 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 114 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 114 G C -2.930 171.597 174.900 -0.622 0.000 1.436 114 G CA -0.760 43.933 45.100 -0.678 0.000 0.928 114 G HN 0.825 nan 8.290 nan 0.000 0.520 115 L N 0.769 121.863 121.223 -0.214 0.000 2.455 115 L HA 0.919 5.258 4.340 -0.000 0.000 0.264 115 L C -0.462 176.395 176.870 -0.023 0.000 0.968 115 L CA -0.344 54.446 54.840 -0.084 0.000 0.827 115 L CB 2.280 44.368 42.059 0.049 0.000 1.317 115 L HN 0.671 nan 8.230 nan 0.000 0.407 116 T N 2.695 117.237 114.554 -0.020 0.000 2.903 116 T HA 0.393 4.742 4.350 -0.000 0.000 0.299 116 T C -1.619 173.108 174.700 0.044 0.000 1.093 116 T CA -0.248 61.773 62.100 -0.131 0.000 1.002 116 T CB 1.470 70.241 68.868 -0.161 0.000 1.127 116 T HN 0.444 nan 8.240 nan 0.000 0.488 117 Y N 2.676 122.874 120.300 -0.169 0.000 2.919 117 Y HA 0.394 4.944 4.550 -0.000 0.000 0.341 117 Y C -0.608 175.290 175.900 -0.004 0.000 1.045 117 Y CA -2.987 55.121 58.100 0.013 0.000 1.218 117 Y CB -0.751 37.731 38.460 0.036 0.000 1.137 117 Y HN 0.741 nan 8.280 nan 0.000 0.577 118 Y N 4.743 125.040 120.300 -0.005 0.000 2.921 118 Y HA 0.159 4.709 4.550 -0.000 0.000 0.366 118 Y C 1.412 177.179 175.900 -0.222 0.000 1.280 118 Y CA 2.086 60.119 58.100 -0.112 0.000 1.630 118 Y CB 0.039 38.506 38.460 0.011 0.000 1.151 118 Y HN 0.909 nan 8.280 nan 0.000 0.552 119 G N 3.334 111.624 108.800 -0.850 0.000 2.176 119 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 119 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 119 G C 0.234 174.543 174.900 -0.985 0.000 0.979 119 G CA 0.548 45.125 45.100 -0.871 0.000 0.641 119 G HN 0.693 nan 8.290 nan 0.000 0.530 120 Y N 0.103 120.159 120.300 -0.405 0.000 2.820 120 Y HA 0.336 4.886 4.550 -0.000 0.000 0.261 120 Y C 0.654 176.487 175.900 -0.111 0.000 1.123 120 Y CA 0.360 58.289 58.100 -0.285 0.000 1.217 120 Y CB 0.842 38.980 38.460 -0.536 0.000 1.432 120 Y HN 0.185 nan 8.280 nan 0.000 0.461 121 D N -0.806 119.533 120.400 -0.102 0.000 2.819 121 D HA 0.370 5.009 4.640 -0.000 0.000 0.232 121 D C -1.689 174.359 176.300 -0.420 0.000 1.160 121 D CA -0.312 53.661 54.000 -0.044 0.000 0.858 121 D CB 2.503 43.365 40.800 0.103 0.000 1.610 121 D HN -0.072 nan 8.370 nan 0.000 0.481 122 Y N 0.331 120.673 120.300 0.070 0.000 2.386 122 Y HA 0.514 5.064 4.550 -0.000 0.000 0.334 122 Y C -0.327 175.603 175.900 0.050 0.000 1.002 122 Y CA -0.784 57.351 58.100 0.058 0.000 1.068 122 Y CB 2.048 40.532 38.460 0.040 0.000 1.203 122 Y HN 0.205 nan 8.280 nan 0.000 0.443 123 I N 5.176 125.824 120.570 0.130 0.000 2.447 123 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 123 I C -1.190 175.063 176.117 0.226 0.000 1.023 123 I CA -0.467 60.868 61.300 0.059 0.000 1.083 123 I CB 1.055 38.916 38.000 -0.231 0.000 1.245 123 I HN 0.489 nan 8.210 nan 0.000 0.434 124 I N 7.386 128.164 120.570 0.348 0.000 2.548 124 I HA 0.237 4.406 4.170 -0.000 0.000 0.287 124 I C -0.844 175.365 176.117 0.154 0.000 1.103 124 I CA -0.846 60.616 61.300 0.270 0.000 1.049 124 I CB 2.092 40.194 38.000 0.169 0.000 1.232 124 I HN 0.316 nan 8.210 nan 0.000 0.429 125 L N 7.107 128.220 121.223 -0.184 0.000 2.410 125 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 125 L C 0.333 177.035 176.870 -0.280 0.000 1.152 125 L CA 0.490 54.880 54.840 -0.749 0.000 0.855 125 L CB 0.072 41.624 42.059 -0.844 0.000 1.129 125 L HN 0.494 nan 8.230 nan 0.000 0.463 126 N N 3.301 121.843 118.700 -0.263 0.000 2.445 126 N HA 0.123 4.863 4.740 -0.000 0.000 0.264 126 N C 1.028 176.518 175.510 -0.033 0.000 1.227 126 N CA 0.506 53.508 53.050 -0.079 0.000 0.963 126 N CB 0.734 39.191 38.487 -0.051 0.000 1.188 126 N HN 0.715 nan 8.380 nan 0.000 0.491 127 E N 0.155 120.366 120.200 0.018 0.000 2.160 127 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 127 E C 1.512 178.132 176.600 0.032 0.000 0.991 127 E CA 2.028 58.453 56.400 0.043 0.000 0.810 127 E CB -1.603 28.119 29.700 0.035 0.000 0.742 127 E HN 0.778 nan 8.360 nan 0.000 0.466 128 D N -1.225 119.181 120.400 0.010 0.000 2.389 128 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 128 D C 1.910 178.216 176.300 0.009 0.000 0.974 128 D CA 2.448 56.456 54.000 0.013 0.000 0.923 128 D CB -1.285 39.520 40.800 0.008 0.000 0.892 128 D HN 1.673 nan 8.370 nan 0.000 0.518 129 L N -3.014 118.201 121.223 -0.014 0.000 4.107 129 L HA -0.206 4.134 4.340 -0.000 0.000 0.437 129 L C 1.642 178.487 176.870 -0.042 0.000 1.128 129 L CA 3.227 58.051 54.840 -0.026 0.000 0.980 129 L CB -3.232 38.878 42.059 0.085 0.000 1.878 129 L HN 1.323 nan 8.230 nan 0.000 1.047 130 N N -2.308 116.360 118.700 -0.054 0.000 2.168 130 N HA 0.506 5.246 4.740 -0.000 0.000 0.216 130 N C 0.770 176.282 175.510 0.002 0.000 1.259 130 N CA 1.503 54.552 53.050 -0.001 0.000 0.902 130 N CB 0.351 38.858 38.487 0.034 0.000 1.079 130 N HN 1.917 nan 8.380 nan 0.000 0.507 131 S N -1.735 113.919 115.700 -0.077 0.000 2.677 131 S HA 0.854 5.324 4.470 -0.000 0.000 0.304 131 S C -1.256 173.244 174.600 -0.166 0.000 1.108 131 S CA -0.762 57.442 58.200 0.006 0.000 0.944 131 S CB 1.316 64.551 63.200 0.057 0.000 1.127 131 S HN 0.508 nan 8.310 nan 0.000 0.511 132 W N -0.214 121.178 121.300 0.153 0.000 3.164 132 W HA 0.669 5.329 4.660 -0.000 0.000 0.325 132 W C -0.495 176.111 176.519 0.145 0.000 1.228 132 W CA -0.681 56.771 57.345 0.178 0.000 1.024 132 W CB 1.365 31.016 29.460 0.317 0.000 1.534 132 W HN 0.563 nan 8.180 nan 0.000 0.614 133 T N 1.032 115.848 114.554 0.437 0.000 3.198 133 T HA 0.192 4.542 4.350 -0.000 0.000 0.352 133 T C -0.198 174.662 174.700 0.265 0.000 1.197 133 T CA -0.629 61.635 62.100 0.274 0.000 1.427 133 T CB -0.092 68.883 68.868 0.179 0.000 0.983 133 T HN 0.419 nan 8.240 nan 0.000 0.560 134 T N 0.556 115.274 114.554 0.273 0.000 2.802 134 T HA 0.611 4.961 4.350 -0.000 0.000 0.305 134 T C -0.181 174.632 174.700 0.188 0.000 1.053 134 T CA -0.361 61.876 62.100 0.228 0.000 1.058 134 T CB 1.134 70.152 68.868 0.249 0.000 0.988 134 T HN 0.423 nan 8.240 nan 0.000 0.539 135 E N -0.701 119.611 120.200 0.187 0.000 2.830 135 E HA 0.501 4.851 4.350 -0.000 0.000 0.333 135 E C -0.340 176.382 176.600 0.203 0.000 0.974 135 E CA 0.737 57.251 56.400 0.190 0.000 0.819 135 E CB 0.811 30.650 29.700 0.232 0.000 1.293 135 E HN 1.414 nan 8.360 nan 0.000 0.419 136 G N 1.578 110.472 108.800 0.157 0.000 2.612 136 G HA2 0.291 4.251 3.960 -0.000 0.000 0.686 136 G HA3 0.291 4.251 3.960 -0.000 0.000 0.686 136 G C 0.588 175.560 174.900 0.120 0.000 1.274 136 G CA 0.332 45.520 45.100 0.147 0.000 0.849 136 G HN 0.839 nan 8.290 nan 0.000 0.595 137 K N -0.455 120.010 120.400 0.109 0.000 1.988 137 K HA 0.279 4.598 4.320 -0.000 0.000 0.221 137 K C 1.939 178.585 176.600 0.077 0.000 1.053 137 K CA 2.750 59.083 56.287 0.077 0.000 0.959 137 K CB -0.965 31.566 32.500 0.052 0.000 0.728 137 K HN 1.867 nan 8.250 nan 0.000 0.447 138 V N -0.721 119.233 119.914 0.068 0.000 3.264 138 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 138 V C 2.082 178.252 176.094 0.128 0.000 1.086 138 V CA 0.240 62.588 62.300 0.079 0.000 1.090 138 V CB 0.596 32.431 31.823 0.019 0.000 1.112 138 V HN 1.147 nan 8.190 nan 0.000 0.472 139 G N 1.761 110.661 108.800 0.167 0.000 2.494 139 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 139 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 139 G C 1.140 176.158 174.900 0.198 0.000 1.025 139 G CA 1.189 46.389 45.100 0.166 0.000 0.638 139 G HN 1.395 nan 8.290 nan 0.000 0.544 140 G N 0.160 109.059 108.800 0.163 0.000 2.421 140 G HA2 0.334 4.294 3.960 -0.000 0.000 0.217 140 G HA3 0.334 4.294 3.960 -0.000 0.000 0.217 140 G C 1.268 176.262 174.900 0.157 0.000 1.143 140 G CA 1.787 46.980 45.100 0.154 0.000 0.784 140 G HN 1.606 nan 8.290 nan 0.000 0.541 141 K N 0.267 120.758 120.400 0.152 0.000 3.173 141 K HA 0.522 4.842 4.320 -0.000 0.000 0.255 141 K C -0.430 176.267 176.600 0.162 0.000 1.235 141 K CA -0.937 55.426 56.287 0.126 0.000 1.250 141 K CB -0.721 31.841 32.500 0.104 0.000 1.382 141 K HN 0.244 nan 8.250 nan 0.000 0.421 142 F N 1.007 120.962 119.950 0.009 0.000 2.404 142 F HA 0.488 5.015 4.527 -0.000 0.000 0.339 142 F C 0.475 176.227 175.800 -0.081 0.000 1.105 142 F CA -1.050 56.922 58.000 -0.047 0.000 1.087 142 F CB 0.510 39.465 39.000 -0.074 0.000 1.143 142 F HN 0.432 nan 8.300 nan 0.000 0.491 151 V N 2.929 122.885 119.914 0.070 0.000 2.392 151 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 151 V C 2.549 178.857 176.094 0.356 0.000 1.059 151 V CA 2.700 65.082 62.300 0.136 0.000 1.051 151 V CB -1.682 30.189 31.823 0.081 0.000 0.658 151 V HN 0.680 nan 8.190 nan 0.000 0.455 152 T N 0.181 114.990 114.554 0.426 0.000 2.674 152 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 152 T C 2.281 177.181 174.700 0.333 0.000 1.039 152 T CA 2.086 64.517 62.100 0.550 0.000 1.150 152 T CB -0.515 68.642 68.868 0.483 0.000 0.864 152 T HN 0.758 nan 8.240 nan 0.000 0.427 153 E N 1.205 121.522 120.200 0.195 0.000 2.160 153 E HA -0.037 4.312 4.350 -0.000 0.000 0.195 153 E C 2.400 179.049 176.600 0.081 0.000 0.991 153 E CA 1.584 58.052 56.400 0.113 0.000 0.810 153 E CB -1.655 28.084 29.700 0.063 0.000 0.742 153 E HN 0.609 nan 8.360 nan 0.000 0.466 154 G N -0.554 108.276 108.800 0.051 0.000 2.491 154 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 154 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 154 G C 1.606 176.432 174.900 -0.124 0.000 1.180 154 G CA 1.011 46.052 45.100 -0.099 0.000 0.774 154 G HN 0.653 nan 8.290 nan 0.000 0.562 155 W N 0.828 122.180 121.300 0.087 0.000 2.379 155 W HA 0.070 4.730 4.660 -0.000 0.000 0.307 155 W C 3.268 179.857 176.519 0.118 0.000 1.200 155 W CA 1.816 59.228 57.345 0.110 0.000 1.297 155 W CB -0.295 29.213 29.460 0.081 0.000 1.140 155 W HN 0.243 nan 8.180 nan 0.000 0.507 156 R N 0.162 120.841 120.500 0.299 0.000 2.117 156 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 156 R C 1.687 178.009 176.300 0.037 0.000 1.143 156 R CA 2.371 58.560 56.100 0.148 0.000 0.968 156 R CB -1.901 28.455 30.300 0.093 0.000 0.863 156 R HN 0.289 nan 8.270 nan 0.000 0.444 157 T N -0.805 113.773 114.554 0.041 0.000 2.684 157 T HA -0.076 4.274 4.350 -0.000 0.000 0.253 157 T C 1.780 176.468 174.700 -0.019 0.000 1.057 157 T CA 1.239 63.323 62.100 -0.026 0.000 1.162 157 T CB -0.646 68.209 68.868 -0.023 0.000 0.868 157 T HN 0.572 nan 8.240 nan 0.000 0.409 158 Y N 2.089 122.346 120.300 -0.072 0.000 2.096 158 Y HA -0.269 4.281 4.550 -0.000 0.000 0.276 158 Y C 1.990 177.945 175.900 0.091 0.000 1.209 158 Y CA 1.435 59.504 58.100 -0.052 0.000 1.137 158 Y CB -0.739 37.587 38.460 -0.224 0.000 0.956 158 Y HN 0.144 nan 8.280 nan 0.000 0.506 159 L N -0.096 121.222 121.223 0.158 0.000 1.994 159 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 159 L C 2.563 179.439 176.870 0.009 0.000 1.071 159 L CA 2.004 56.981 54.840 0.228 0.000 0.745 159 L CB -0.566 41.799 42.059 0.510 0.000 0.892 159 L HN 0.118 nan 8.230 nan 0.000 0.431 160 K N -0.288 119.851 120.400 -0.435 0.000 2.057 160 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 160 K C 1.793 178.206 176.600 -0.313 0.000 1.050 160 K CA 1.141 56.909 56.287 -0.865 0.000 0.935 160 K CB -0.323 31.694 32.500 -0.805 0.000 0.715 160 K HN 0.404 nan 8.250 nan 0.000 0.439 161 G N 0.827 109.496 108.800 -0.218 0.000 2.672 161 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.200 161 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.200 161 G C 1.077 175.894 174.900 -0.138 0.000 1.819 161 G CA 0.370 45.387 45.100 -0.139 0.000 0.902 161 G HN 0.285 nan 8.290 nan 0.000 0.512 162 E N -0.712 119.380 120.200 -0.180 0.000 2.086 162 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 162 E C 2.432 178.891 176.600 -0.235 0.000 1.027 162 E CA 1.976 58.268 56.400 -0.180 0.000 0.830 162 E CB -0.562 29.056 29.700 -0.136 0.000 0.751 162 E HN 0.331 nan 8.360 nan 0.000 0.456 163 c N 0.274 118.542 118.600 -0.553 0.000 2.393 163 c HA -0.195 4.375 4.570 -0.000 0.000 0.276 163 c C 2.858 176.995 174.090 0.078 0.000 1.215 163 c CA 2.068 58.250 56.329 -0.244 0.000 1.743 163 c CB -1.392 40.994 42.510 -0.206 0.000 2.044 163 c HN 0.639 nan 8.230 nan 0.000 0.464 164 T N 0.241 114.856 114.554 0.103 0.000 2.746 164 T HA -0.052 4.297 4.350 -0.000 0.000 0.267 164 T C 2.101 176.907 174.700 0.177 0.000 1.039 164 T CA 2.150 64.386 62.100 0.226 0.000 1.142 164 T CB -0.716 68.293 68.868 0.235 0.000 0.866 164 T HN 0.850 nan 8.240 nan 0.000 0.444 165 E N 2.354 122.599 120.200 0.076 0.000 2.058 165 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 165 E C 2.118 178.753 176.600 0.059 0.000 0.997 165 E CA 1.541 57.967 56.400 0.044 0.000 0.801 165 E CB -0.808 28.901 29.700 0.015 0.000 0.746 165 E HN 0.634 nan 8.360 nan 0.000 0.450 166 R N -1.249 119.308 120.500 0.096 0.000 2.091 166 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 166 R C 2.326 178.724 176.300 0.163 0.000 1.136 166 R CA 1.585 57.770 56.100 0.142 0.000 0.959 166 R CB -0.582 29.847 30.300 0.215 0.000 0.856 166 R HN 0.524 nan 8.270 nan 0.000 0.437 167 F N 1.815 121.810 119.950 0.074 0.000 2.031 167 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 167 F C 1.959 177.763 175.800 0.006 0.000 1.133 167 F CA 1.340 59.373 58.000 0.056 0.000 1.188 167 F CB -0.700 38.340 39.000 0.066 0.000 0.974 167 F HN -0.138 nan 8.300 nan 0.000 0.473 168 L N 0.276 121.267 121.223 -0.388 0.000 2.034 168 L HA -0.320 4.020 4.340 -0.000 0.000 0.217 168 L C 2.677 179.327 176.870 -0.366 0.000 1.077 168 L CA 2.027 56.582 54.840 -0.476 0.000 0.769 168 L CB -0.837 41.126 42.059 -0.160 0.000 0.890 168 L HN 0.175 nan 8.230 nan 0.000 0.435 169 R N -0.409 119.972 120.500 -0.198 0.000 2.127 169 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 169 R C 2.208 178.406 176.300 -0.170 0.000 1.134 169 R CA 1.960 57.973 56.100 -0.145 0.000 0.975 169 R CB -1.211 29.045 30.300 -0.075 0.000 0.865 169 R HN 0.380 nan 8.270 nan 0.000 0.447 170 C N -0.496 118.683 119.300 -0.202 0.000 2.466 170 C HA 0.078 4.538 4.460 -0.000 0.000 0.278 170 C C 2.427 177.229 174.990 -0.314 0.000 1.288 170 C CA 0.514 59.439 59.018 -0.155 0.000 1.722 170 C CB -1.113 26.560 27.740 -0.113 0.000 2.017 170 C HN 0.632 nan 8.230 nan 0.000 0.488 171 L N 1.108 122.030 121.223 -0.502 0.000 2.083 171 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 171 L C 2.205 178.849 176.870 -0.376 0.000 1.083 171 L CA 2.072 56.603 54.840 -0.516 0.000 0.752 171 L CB -1.189 40.461 42.059 -0.682 0.000 0.899 171 L HN 0.361 nan 8.230 nan 0.000 0.433 172 D N -0.413 119.806 120.400 -0.302 0.000 2.104 172 D HA -0.222 4.417 4.640 -0.000 0.000 0.194 172 D C 2.078 178.267 176.300 -0.186 0.000 0.994 172 D CA 1.583 55.461 54.000 -0.203 0.000 0.830 172 D CB 0.039 40.747 40.800 -0.154 0.000 0.959 172 D HN 0.411 nan 8.370 nan 0.000 0.452 173 L N -0.823 120.295 121.223 -0.175 0.000 2.554 173 L HA 0.113 4.452 4.340 -0.000 0.000 0.226 173 L C 1.875 178.595 176.870 -0.250 0.000 1.137 173 L CA 0.746 55.530 54.840 -0.094 0.000 0.863 173 L CB 0.415 42.528 42.059 0.089 0.000 0.985 173 L HN 0.094 nan 8.230 nan 0.000 0.451 174 G N -2.413 105.998 108.800 -0.648 0.000 4.000 174 G HA2 0.063 4.023 3.960 -0.000 0.000 0.260 174 G HA3 0.063 4.023 3.960 -0.000 0.000 0.260 174 G C 1.404 175.874 174.900 -0.715 0.000 1.047 174 G CA 0.463 44.886 45.100 -1.128 0.000 0.860 174 G HN 0.098 nan 8.290 nan 0.000 0.464 175 K N 0.431 120.568 120.400 -0.439 0.000 2.107 175 K HA -0.161 4.158 4.320 -0.000 0.000 0.211 175 K C 2.221 178.700 176.600 -0.202 0.000 1.049 175 K CA 2.914 59.040 56.287 -0.268 0.000 0.927 175 K CB -1.496 30.895 32.500 -0.182 0.000 0.714 175 K HN 0.726 nan 8.250 nan 0.000 0.452 176 E N 0.342 120.423 120.200 -0.197 0.000 2.086 176 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 176 E C 2.302 178.826 176.600 -0.125 0.000 1.012 176 E CA 2.901 59.224 56.400 -0.128 0.000 0.812 176 E CB -1.419 28.218 29.700 -0.105 0.000 0.743 176 E HN 1.011 nan 8.360 nan 0.000 0.453 177 T N -2.628 111.800 114.554 -0.210 0.000 3.040 177 T HA 0.259 4.609 4.350 -0.000 0.000 0.252 177 T C 2.152 176.740 174.700 -0.187 0.000 1.064 177 T CA 0.687 62.675 62.100 -0.186 0.000 1.110 177 T CB 0.022 68.793 68.868 -0.162 0.000 0.921 177 T HN 0.258 nan 8.240 nan 0.000 0.480 178 L N 0.028 121.122 121.223 -0.216 0.000 2.156 178 L HA 0.323 4.663 4.340 -0.000 0.000 0.208 178 L C 1.688 178.647 176.870 0.149 0.000 1.095 178 L CA 0.993 55.800 54.840 -0.055 0.000 0.770 178 L CB -0.030 41.894 42.059 -0.224 0.000 0.914 178 L HN 0.298 nan 8.230 nan 0.000 0.439 179 L N -0.490 120.783 121.223 0.083 0.000 2.769 179 L HA 0.146 4.486 4.340 -0.000 0.000 0.240 179 L C 1.062 178.051 176.870 0.198 0.000 1.163 179 L CA -0.347 54.596 54.840 0.172 0.000 0.962 179 L CB -0.225 41.889 42.059 0.091 0.000 1.258 179 L HN 0.206 nan 8.230 nan 0.000 0.513 180 R N 0.632 121.261 120.500 0.214 0.000 2.822 180 R HA 0.333 4.672 4.340 -0.000 0.000 0.277 180 R C -0.081 176.432 176.300 0.355 0.000 1.102 180 R CA 0.029 56.256 56.100 0.211 0.000 1.207 180 R CB 0.413 30.783 30.300 0.116 0.000 1.139 180 R HN 0.096 nan 8.270 nan 0.000 0.557 181 S N 0.421 116.296 115.700 0.291 0.000 2.775 181 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 181 S C -1.598 173.195 174.600 0.321 0.000 1.156 181 S CA -1.111 57.282 58.200 0.323 0.000 1.081 181 S CB 1.330 64.651 63.200 0.201 0.000 1.054 181 S HN 0.589 nan 8.310 nan 0.000 0.482 182 D N 2.911 123.560 120.400 0.414 0.000 2.349 182 D HA 0.590 5.230 4.640 -0.000 0.000 0.232 182 D C 0.343 176.813 176.300 0.283 0.000 1.071 182 D CA -0.066 54.116 54.000 0.304 0.000 0.832 182 D CB 1.696 42.667 40.800 0.286 0.000 1.086 182 D HN 0.803 nan 8.370 nan 0.000 0.504 183 A N 3.760 126.698 122.820 0.198 0.000 2.386 183 A HA 0.490 4.809 4.320 -0.000 0.000 0.248 183 A C -2.221 175.399 177.584 0.059 0.000 1.082 183 A CA -0.944 51.159 52.037 0.110 0.000 0.789 183 A CB -0.056 19.016 19.000 0.121 0.000 1.025 183 A HN 0.296 nan 8.150 nan 0.000 0.490 184 P HA 0.274 nan 4.420 nan 0.000 0.271 184 P C -0.615 176.732 177.300 0.078 0.000 1.216 184 P CA -0.057 63.071 63.100 0.046 0.000 0.776 184 P CB 0.491 32.106 31.700 -0.142 0.000 0.881 185 R N 1.558 122.136 120.500 0.130 0.000 2.207 185 R HA 0.430 4.770 4.340 -0.000 0.000 0.334 185 R C 0.260 176.641 176.300 0.135 0.000 1.013 185 R CA -0.196 55.978 56.100 0.124 0.000 0.858 185 R CB 0.563 30.943 30.300 0.133 0.000 1.094 185 R HN 0.546 nan 8.270 nan 0.000 0.457 186 T N 0.421 115.039 114.554 0.107 0.000 2.950 186 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 186 T C -0.389 174.408 174.700 0.160 0.000 1.035 186 T CA -0.779 61.364 62.100 0.072 0.000 1.028 186 T CB 1.862 70.730 68.868 0.001 0.000 1.109 186 T HN 0.827 nan 8.240 nan 0.000 0.514 187 H N -2.200 116.970 119.070 0.168 0.000 2.921 187 H HA 0.553 5.109 4.556 -0.000 0.000 0.287 187 H C -2.243 173.234 175.328 0.248 0.000 1.434 187 H CA -0.972 55.188 56.048 0.188 0.000 1.178 187 H CB 0.717 30.591 29.762 0.186 0.000 1.836 187 H HN 0.602 nan 8.280 nan 0.000 0.495 188 V N 1.163 121.388 119.914 0.518 0.000 2.864 188 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 188 V C 0.034 176.403 176.094 0.458 0.000 1.073 188 V CA -0.171 62.399 62.300 0.450 0.000 0.956 188 V CB 1.822 33.886 31.823 0.403 0.000 1.023 188 V HN 1.024 nan 8.190 nan 0.000 0.435 189 T N -1.335 113.362 114.554 0.239 0.000 2.916 189 T HA 0.719 5.069 4.350 -0.000 0.000 0.298 189 T C -0.564 173.906 174.700 -0.385 0.000 1.031 189 T CA -0.244 61.851 62.100 -0.007 0.000 0.993 189 T CB 1.094 70.104 68.868 0.237 0.000 1.045 189 T HN 1.216 nan 8.240 nan 0.000 0.454 190 H N -0.099 118.509 119.070 -0.770 0.000 2.556 190 H HA 0.878 5.434 4.556 -0.000 0.000 0.310 190 H C 0.100 175.229 175.328 -0.332 0.000 1.057 190 H CA -0.549 55.024 56.048 -0.793 0.000 1.264 190 H CB 0.347 29.297 29.762 -1.353 0.000 1.404 190 H HN 1.178 nan 8.280 nan 0.000 0.462 191 K N 1.851 122.112 120.400 -0.233 0.000 2.259 191 K HA 0.796 5.115 4.320 -0.000 0.000 0.249 191 K C -0.452 176.082 176.600 -0.109 0.000 0.942 191 K CA -0.204 56.010 56.287 -0.121 0.000 0.816 191 K CB 1.323 33.778 32.500 -0.075 0.000 1.155 191 K HN 0.843 nan 8.250 nan 0.000 0.428 192 V N 1.862 121.737 119.914 -0.065 0.000 2.612 192 V HA 0.498 4.618 4.120 -0.000 0.000 0.301 192 V C 0.750 176.818 176.094 -0.044 0.000 1.046 192 V CA -0.782 61.487 62.300 -0.051 0.000 0.946 192 V CB 1.525 33.333 31.823 -0.025 0.000 1.003 192 V HN 0.989 nan 8.190 nan 0.000 0.459 199 T N -1.016 113.409 114.554 -0.215 0.000 2.906 199 T HA 0.852 5.202 4.350 -0.000 0.000 0.302 199 T C -0.398 174.138 174.700 -0.272 0.000 1.002 199 T CA 0.111 62.065 62.100 -0.243 0.000 0.988 199 T CB 0.761 69.541 68.868 -0.147 0.000 0.972 199 T HN 2.256 nan 8.240 nan 0.000 0.447 200 L N 3.170 124.157 121.223 -0.393 0.000 2.289 200 L HA 0.921 5.260 4.340 -0.000 0.000 0.285 200 L C 0.378 177.167 176.870 -0.135 0.000 1.049 200 L CA -1.192 53.441 54.840 -0.344 0.000 0.804 200 L CB 0.345 42.109 42.059 -0.491 0.000 1.195 200 L HN 0.996 nan 8.230 nan 0.000 0.428 201 R N 2.668 123.223 120.500 0.091 0.000 2.437 201 R HA 0.648 4.988 4.340 -0.000 0.000 0.310 201 R C -1.062 175.355 176.300 0.195 0.000 0.955 201 R CA -0.350 55.850 56.100 0.167 0.000 0.851 201 R CB 1.487 31.838 30.300 0.085 0.000 1.161 201 R HN 0.934 nan 8.270 nan 0.000 0.446 202 c N 6.444 125.119 118.600 0.126 0.000 2.239 202 c HA 0.523 5.092 4.570 -0.000 0.000 0.325 202 c C -1.004 172.910 174.090 -0.295 0.000 1.231 202 c CA -0.664 55.602 56.329 -0.106 0.000 1.652 202 c CB -0.696 41.584 42.510 -0.383 0.000 2.284 202 c HN 0.862 nan 8.230 nan 0.000 0.499 203 W N 4.367 125.582 121.300 -0.142 0.000 2.520 203 W HA 0.618 5.278 4.660 -0.000 0.000 0.323 203 W C -0.023 176.397 176.519 -0.164 0.000 1.062 203 W CA -0.479 56.758 57.345 -0.179 0.000 1.215 203 W CB 1.511 30.675 29.460 -0.492 0.000 1.340 203 W HN 0.864 nan 8.180 nan 0.000 0.516 204 A N 4.775 127.767 122.820 0.287 0.000 2.332 204 A HA 0.840 5.159 4.320 -0.000 0.000 0.300 204 A C -1.336 176.526 177.584 0.463 0.000 1.153 204 A CA -0.596 51.583 52.037 0.236 0.000 0.764 204 A CB 0.457 19.488 19.000 0.052 0.000 1.174 204 A HN 0.667 nan 8.150 nan 0.000 0.467 205 L N 1.306 122.749 121.223 0.367 0.000 2.354 205 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 205 L C 1.179 178.199 176.870 0.250 0.000 1.008 205 L CA -0.508 54.518 54.840 0.309 0.000 0.819 205 L CB 1.906 44.078 42.059 0.187 0.000 1.339 205 L HN 1.171 nan 8.230 nan 0.000 0.420 206 G N 1.627 110.493 108.800 0.110 0.000 2.225 206 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.267 206 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.267 206 G C -0.232 174.744 174.900 0.126 0.000 1.024 206 G CA 0.685 45.817 45.100 0.054 0.000 0.784 206 G HN 0.608 nan 8.290 nan 0.000 0.507 207 F N -1.379 118.637 119.950 0.111 0.000 2.399 207 F HA 0.844 5.371 4.527 -0.000 0.000 0.328 207 F C -0.188 175.811 175.800 0.332 0.000 1.084 207 F CA -2.506 55.532 58.000 0.063 0.000 1.053 207 F CB 1.166 40.011 39.000 -0.258 0.000 1.209 207 F HN 0.195 nan 8.300 nan 0.000 0.502 208 Y N 2.522 123.088 120.300 0.444 0.000 2.436 208 Y HA 0.498 5.048 4.550 -0.000 0.000 0.327 208 Y C -3.028 173.207 175.900 0.560 0.000 1.138 208 Y CA -2.511 55.889 58.100 0.501 0.000 1.042 208 Y CB 2.214 40.860 38.460 0.309 0.000 1.302 208 Y HN 0.444 nan 8.280 nan 0.000 0.439 209 P HA 0.166 nan 4.420 nan 0.000 0.274 209 P C -0.303 177.066 177.300 0.115 0.000 1.264 209 P CA 0.871 63.666 63.100 -0.507 0.000 0.795 209 P CB 0.738 32.259 31.700 -0.297 0.000 1.064 210 A N -0.645 122.058 122.820 -0.195 0.000 2.169 210 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 210 A C 0.356 177.982 177.584 0.071 0.000 1.153 210 A CA 0.691 52.522 52.037 -0.344 0.000 0.756 210 A CB -0.829 17.387 19.000 -1.307 0.000 0.813 210 A HN 0.432 nan 8.150 nan 0.000 0.471 211 D N 0.507 120.922 120.400 0.025 0.000 2.346 211 D HA 0.347 4.987 4.640 -0.000 0.000 0.260 211 D C -0.456 175.883 176.300 0.067 0.000 1.252 211 D CA 0.718 54.721 54.000 0.005 0.000 0.895 211 D CB 1.085 41.850 40.800 -0.059 0.000 1.097 211 D HN 0.433 nan 8.370 nan 0.000 0.489 212 I N 0.429 121.011 120.570 0.021 0.000 3.191 212 I HA 0.310 4.480 4.170 -0.000 0.000 0.313 212 I C -1.132 174.945 176.117 -0.068 0.000 1.193 212 I CA -0.474 60.782 61.300 -0.072 0.000 0.968 212 I CB 2.605 40.321 38.000 -0.473 0.000 1.262 212 I HN 0.064 nan 8.210 nan 0.000 0.456 213 T N 5.318 119.838 114.554 -0.056 0.000 2.937 213 T HA 0.526 4.876 4.350 -0.000 0.000 0.297 213 T C -0.980 173.703 174.700 -0.027 0.000 0.991 213 T CA -0.354 61.745 62.100 -0.002 0.000 0.990 213 T CB 1.138 70.063 68.868 0.095 0.000 0.991 213 T HN 0.276 nan 8.240 nan 0.000 0.440 214 L N 4.149 125.330 121.223 -0.070 0.000 2.372 214 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 214 L C 0.097 176.897 176.870 -0.117 0.000 0.988 214 L CA -0.712 54.042 54.840 -0.143 0.000 0.833 214 L CB 1.778 43.726 42.059 -0.184 0.000 1.236 214 L HN 0.777 nan 8.230 nan 0.000 0.410 215 T N -2.263 112.209 114.554 -0.135 0.000 2.903 215 T HA 0.606 4.956 4.350 -0.000 0.000 0.299 215 T C -1.074 173.556 174.700 -0.118 0.000 1.093 215 T CA -0.751 61.330 62.100 -0.031 0.000 1.002 215 T CB 1.605 70.533 68.868 0.100 0.000 1.127 215 T HN 0.329 nan 8.240 nan 0.000 0.488 216 W N 0.655 122.006 121.300 0.084 0.000 2.576 216 W HA 0.736 5.396 4.660 -0.000 0.000 0.360 216 W C 0.006 176.626 176.519 0.167 0.000 1.109 216 W CA -0.814 56.595 57.345 0.106 0.000 1.237 216 W CB 1.712 31.279 29.460 0.179 0.000 1.369 216 W HN 0.559 nan 8.180 nan 0.000 0.609 217 K N 0.961 121.621 120.400 0.433 0.000 2.588 217 K HA 0.518 4.838 4.320 -0.000 0.000 0.250 217 K C -0.485 176.069 176.600 -0.077 0.000 0.972 217 K CA -0.985 55.441 56.287 0.230 0.000 0.821 217 K CB 1.608 34.276 32.500 0.279 0.000 1.249 217 K HN 0.477 nan 8.250 nan 0.000 0.442 218 R N 2.490 122.777 120.500 -0.355 0.000 2.242 218 R HA 0.122 4.462 4.340 -0.000 0.000 0.334 218 R C -0.187 175.902 176.300 -0.351 0.000 1.071 218 R CA 0.010 55.593 56.100 -0.861 0.000 0.922 218 R CB -0.788 28.918 30.300 -0.990 0.000 1.023 218 R HN 0.817 nan 8.270 nan 0.000 0.458 219 D N 2.554 122.797 120.400 -0.260 0.000 2.927 219 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 219 D C 1.107 177.383 176.300 -0.039 0.000 1.163 219 D CA 1.866 55.805 54.000 -0.102 0.000 0.801 219 D CB -1.125 39.619 40.800 -0.094 0.000 0.975 219 D HN 1.532 nan 8.370 nan 0.000 0.413 220 G N -0.530 108.280 108.800 0.017 0.000 2.280 220 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.282 220 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.282 220 G C 0.480 175.404 174.900 0.039 0.000 1.000 220 G CA 1.546 46.682 45.100 0.060 0.000 0.751 220 G HN 0.959 nan 8.290 nan 0.000 0.515 221 K N 0.079 120.494 120.400 0.026 0.000 2.206 221 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 221 K C 0.325 176.976 176.600 0.084 0.000 0.967 221 K CA -0.750 55.558 56.287 0.034 0.000 0.844 221 K CB 0.511 33.018 32.500 0.012 0.000 1.099 221 K HN 0.219 nan 8.250 nan 0.000 0.441 222 N N 2.624 121.369 118.700 0.076 0.000 2.355 222 N HA -0.070 4.670 4.740 -0.000 0.000 0.282 222 N C -0.709 174.883 175.510 0.136 0.000 1.374 222 N CA 0.532 53.641 53.050 0.098 0.000 0.929 222 N CB -0.222 38.293 38.487 0.047 0.000 1.278 222 N HN 0.776 nan 8.380 nan 0.000 0.491 223 H N 1.583 120.702 119.070 0.082 0.000 2.724 223 H HA 0.399 4.955 4.556 -0.000 0.000 0.278 223 H C 0.540 175.925 175.328 0.096 0.000 1.159 223 H CA -0.328 55.768 56.048 0.080 0.000 1.254 223 H CB -0.197 29.622 29.762 0.095 0.000 1.412 223 H HN 0.581 nan 8.280 nan 0.000 0.488 224 T N 1.441 115.845 114.554 -0.250 0.000 2.897 224 T HA 0.589 4.939 4.350 -0.000 0.000 0.278 224 T C 1.249 175.749 174.700 -0.335 0.000 0.981 224 T CA 0.742 62.706 62.100 -0.226 0.000 0.973 224 T CB 0.288 69.094 68.868 -0.103 0.000 1.092 224 T HN 0.883 nan 8.240 nan 0.000 0.543 225 Q N -1.664 118.022 119.800 -0.191 0.000 2.725 225 Q HA -0.313 4.027 4.340 -0.000 0.000 0.193 225 Q C 1.838 177.753 176.000 -0.141 0.000 2.847 225 Q CA 2.908 58.623 55.803 -0.147 0.000 0.253 225 Q CB -2.795 25.869 28.738 -0.123 0.000 0.316 225 Q HN 2.323 nan 8.270 nan 0.000 0.419 226 D N 0.550 120.844 120.400 -0.176 0.000 2.417 226 D HA 0.541 5.181 4.640 -0.000 0.000 0.240 226 D C 1.137 177.411 176.300 -0.044 0.000 1.062 226 D CA 3.398 57.365 54.000 -0.056 0.000 0.959 226 D CB -1.179 39.687 40.800 0.110 0.000 0.877 226 D HN 1.983 nan 8.370 nan 0.000 0.528 227 M N -0.853 118.699 119.600 -0.081 0.000 2.872 227 M HA 0.792 5.272 4.480 -0.000 0.000 0.290 227 M C -0.058 176.199 176.300 -0.071 0.000 1.180 227 M CA -0.693 54.569 55.300 -0.063 0.000 0.839 227 M CB 1.221 33.827 32.600 0.010 0.000 1.667 227 M HN 0.189 nan 8.290 nan 0.000 0.512 228 E N 0.299 120.453 120.200 -0.077 0.000 2.234 228 E HA 0.768 5.118 4.350 -0.000 0.000 0.266 228 E C -1.908 174.577 176.600 -0.191 0.000 0.877 228 E CA -0.521 55.806 56.400 -0.120 0.000 0.758 228 E CB 1.574 31.209 29.700 -0.109 0.000 1.170 228 E HN 1.465 nan 8.360 nan 0.000 0.415 229 L N 3.960 125.049 121.223 -0.222 0.000 2.457 229 L HA 0.457 4.797 4.340 -0.000 0.000 0.252 229 L C -2.187 174.475 176.870 -0.347 0.000 1.132 229 L CA -1.265 53.412 54.840 -0.272 0.000 0.938 229 L CB -0.172 41.791 42.059 -0.159 0.000 1.246 229 L HN 0.531 nan 8.230 nan 0.000 0.476 230 P HA 0.297 nan 4.420 nan 0.000 0.313 230 P C -0.698 176.397 177.300 -0.342 0.000 1.332 230 P CA -0.003 62.718 63.100 -0.631 0.000 0.777 230 P CB 0.470 31.214 31.700 -1.594 0.000 1.599 231 D N -1.681 118.591 120.400 -0.214 0.000 2.896 231 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 231 D C -0.772 175.572 176.300 0.074 0.000 1.188 231 D CA -0.194 53.775 54.000 -0.052 0.000 0.879 231 D CB 1.267 42.057 40.800 -0.016 0.000 1.553 231 D HN 0.100 nan 8.370 nan 0.000 0.515 232 T N 2.544 117.155 114.554 0.095 0.000 2.867 232 T HA 0.027 4.377 4.350 -0.000 0.000 0.290 232 T C 0.637 175.471 174.700 0.224 0.000 1.025 232 T CA 0.437 62.656 62.100 0.197 0.000 1.146 232 T CB 0.209 69.155 68.868 0.129 0.000 1.024 232 T HN 0.346 nan 8.240 nan 0.000 0.519 233 R N 3.370 124.048 120.500 0.297 0.000 2.795 233 R HA 0.599 4.938 4.340 -0.000 0.000 0.275 233 R C -3.251 173.199 176.300 0.250 0.000 0.981 233 R CA -2.500 53.755 56.100 0.259 0.000 0.917 233 R CB 1.526 31.974 30.300 0.246 0.000 1.202 233 R HN 0.274 nan 8.270 nan 0.000 0.469 234 P HA 0.087 nan 4.420 nan 0.000 0.280 234 P C 0.045 177.296 177.300 -0.081 0.000 1.244 234 P CA -0.132 62.942 63.100 -0.044 0.000 0.784 234 P CB 1.698 33.368 31.700 -0.051 0.000 0.913 235 A N 3.309 126.023 122.820 -0.178 0.000 2.014 235 A HA 0.201 4.521 4.320 -0.000 0.000 0.218 235 A C 1.717 179.240 177.584 -0.102 0.000 1.163 235 A CA 1.725 53.693 52.037 -0.115 0.000 0.652 235 A CB -1.275 17.645 19.000 -0.134 0.000 0.808 235 A HN 0.712 nan 8.150 nan 0.000 0.449 236 G N -0.277 108.444 108.800 -0.131 0.000 2.278 236 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.210 236 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.210 236 G C 0.508 175.350 174.900 -0.096 0.000 1.000 236 G CA 0.868 45.913 45.100 -0.092 0.000 0.635 236 G HN 0.774 nan 8.290 nan 0.000 0.495 237 D N 0.047 120.378 120.400 -0.116 0.000 2.349 237 D HA 0.447 5.087 4.640 -0.000 0.000 0.214 237 D C 1.731 177.961 176.300 -0.117 0.000 1.063 237 D CA 0.904 54.847 54.000 -0.095 0.000 0.847 237 D CB -0.046 40.708 40.800 -0.076 0.000 0.933 237 D HN 1.648 nan 8.370 nan 0.000 0.513 238 G N -0.514 108.174 108.800 -0.186 0.000 2.192 238 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 238 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 238 G C 0.407 175.133 174.900 -0.291 0.000 0.999 238 G CA 0.159 45.143 45.100 -0.192 0.000 0.659 238 G HN 0.763 nan 8.290 nan 0.000 0.503 239 T N -1.610 112.704 114.554 -0.400 0.000 2.841 239 T HA 0.872 5.222 4.350 -0.000 0.000 0.276 239 T C -0.198 173.947 174.700 -0.924 0.000 1.003 239 T CA -0.887 60.974 62.100 -0.399 0.000 0.995 239 T CB 2.311 71.099 68.868 -0.133 0.000 1.260 239 T HN 0.444 nan 8.240 nan 0.000 0.581 240 F N -0.576 119.112 119.950 -0.435 0.000 2.679 240 F HA 0.703 5.230 4.527 -0.000 0.000 0.341 240 F C 0.214 175.640 175.800 -0.622 0.000 1.095 240 F CA -1.093 56.564 58.000 -0.572 0.000 1.004 240 F CB 1.959 40.532 39.000 -0.710 0.000 1.388 240 F HN 0.557 nan 8.300 nan 0.000 0.505 241 Q N 0.521 120.324 119.800 0.004 0.000 2.421 241 Q HA 0.638 4.978 4.340 -0.000 0.000 0.280 241 Q C -1.516 174.799 176.000 0.526 0.000 1.085 241 Q CA -1.259 54.728 55.803 0.306 0.000 0.807 241 Q CB 3.814 32.724 28.738 0.287 0.000 1.405 241 Q HN 0.559 nan 8.270 nan 0.000 0.419 242 K N 1.021 121.817 120.400 0.660 0.000 2.598 242 K HA 0.493 4.813 4.320 -0.000 0.000 0.271 242 K C -2.209 174.649 176.600 0.431 0.000 0.947 242 K CA -0.590 56.011 56.287 0.523 0.000 0.854 242 K CB 1.719 34.457 32.500 0.397 0.000 1.401 242 K HN 0.685 nan 8.250 nan 0.000 0.415 243 W N 1.509 122.722 121.300 -0.144 0.000 3.062 243 W HA 0.819 5.479 4.660 -0.000 0.000 0.336 243 W C -2.112 174.208 176.519 -0.331 0.000 1.224 243 W CA -0.690 56.332 57.345 -0.539 0.000 1.159 243 W CB 1.194 29.692 29.460 -1.602 0.000 1.454 243 W HN 0.674 nan 8.180 nan 0.000 0.569 244 A N 1.697 124.343 122.820 -0.290 0.000 2.547 244 A HA 0.937 5.257 4.320 -0.000 0.000 0.297 244 A C -1.453 176.277 177.584 0.243 0.000 1.056 244 A CA -0.327 51.616 52.037 -0.157 0.000 0.688 244 A CB 1.082 20.060 19.000 -0.037 0.000 1.282 244 A HN 1.892 nan 8.150 nan 0.000 0.400 245 A N 0.513 123.426 122.820 0.155 0.000 2.532 245 A HA 0.967 5.287 4.320 -0.000 0.000 0.290 245 A C -0.480 176.949 177.584 -0.258 0.000 1.143 245 A CA -0.076 51.990 52.037 0.050 0.000 0.728 245 A CB 1.309 20.337 19.000 0.047 0.000 1.317 245 A HN 2.338 nan 8.150 nan 0.000 0.414 246 V N -2.308 117.274 119.914 -0.553 0.000 3.206 246 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 246 V C -0.543 175.279 176.094 -0.454 0.000 1.257 246 V CA -0.636 61.349 62.300 -0.525 0.000 1.057 246 V CB 1.220 32.591 31.823 -0.754 0.000 1.075 246 V HN 1.603 nan 8.190 nan 0.000 0.443 247 V N -0.648 119.055 119.914 -0.351 0.000 2.409 247 V HA 0.946 5.066 4.120 -0.000 0.000 0.291 247 V C -0.491 175.369 176.094 -0.389 0.000 1.020 247 V CA -0.528 61.593 62.300 -0.299 0.000 0.848 247 V CB 0.896 32.620 31.823 -0.165 0.000 0.990 247 V HN 0.885 nan 8.190 nan 0.000 0.430 248 V N 4.739 124.396 119.914 -0.428 0.000 2.760 248 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 248 V C -2.595 173.356 176.094 -0.239 0.000 1.077 248 V CA -2.053 59.971 62.300 -0.460 0.000 0.910 248 V CB 2.433 33.754 31.823 -0.836 0.000 1.008 248 V HN 0.744 nan 8.190 nan 0.000 0.424 249 P HA 0.010 nan 4.420 nan 0.000 0.255 249 P C 0.171 177.440 177.300 -0.052 0.000 1.161 249 P CA 0.772 63.830 63.100 -0.069 0.000 0.768 249 P CB -0.200 31.483 31.700 -0.029 0.000 0.746 250 F N 2.585 122.509 119.950 -0.043 0.000 2.322 250 F HA 0.204 4.731 4.527 -0.000 0.000 0.429 250 F C 1.739 177.542 175.800 0.005 0.000 0.916 250 F CA 0.445 58.433 58.000 -0.021 0.000 1.090 250 F CB -1.550 37.442 39.000 -0.012 0.000 0.867 250 F HN 0.847 nan 8.300 nan 0.000 0.518 251 G N 0.476 109.292 108.800 0.026 0.000 2.640 251 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 251 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 251 G C 0.731 175.666 174.900 0.058 0.000 1.222 251 G CA 0.355 45.486 45.100 0.052 0.000 0.729 251 G HN 1.385 nan 8.290 nan 0.000 0.516 252 E N 2.031 122.254 120.200 0.039 0.000 2.888 252 E HA 0.104 4.454 4.350 -0.000 0.000 0.271 252 E C 1.493 178.142 176.600 0.082 0.000 1.527 252 E CA 0.685 57.120 56.400 0.058 0.000 1.700 252 E CB -0.276 29.451 29.700 0.046 0.000 1.410 252 E HN 0.792 nan 8.360 nan 0.000 0.445 253 E N 0.207 120.463 120.200 0.094 0.000 2.011 253 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 253 E C 1.919 178.658 176.600 0.232 0.000 0.979 253 E CA 0.448 56.919 56.400 0.117 0.000 0.822 253 E CB -0.144 29.658 29.700 0.171 0.000 0.782 253 E HN 0.315 nan 8.360 nan 0.000 0.459 254 L N 0.730 122.083 121.223 0.216 0.000 2.588 254 L HA -0.275 4.065 4.340 -0.000 0.000 0.229 254 L C 2.545 179.526 176.870 0.186 0.000 1.158 254 L CA 1.207 56.168 54.840 0.202 0.000 0.803 254 L CB -1.174 40.965 42.059 0.133 0.000 0.926 254 L HN 0.217 nan 8.230 nan 0.000 0.450 255 R N -0.814 119.813 120.500 0.212 0.000 2.319 255 R HA 0.075 4.414 4.340 -0.000 0.000 0.204 255 R C -0.364 175.891 176.300 -0.075 0.000 0.954 255 R CA 0.527 56.670 56.100 0.071 0.000 1.066 255 R CB -0.849 29.468 30.300 0.029 0.000 0.991 255 R HN 0.279 nan 8.270 nan 0.000 0.486 256 Y N -0.342 120.009 120.300 0.084 0.000 2.391 256 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 256 Y C 0.297 176.379 175.900 0.303 0.000 0.965 256 Y CA -1.096 57.101 58.100 0.162 0.000 1.067 256 Y CB 2.574 41.063 38.460 0.049 0.000 1.199 256 Y HN 0.138 nan 8.280 nan 0.000 0.450 257 T N -0.770 114.014 114.554 0.383 0.000 2.916 257 T HA 0.608 4.958 4.350 -0.000 0.000 0.298 257 T C -0.620 173.906 174.700 -0.290 0.000 1.031 257 T CA -0.922 61.237 62.100 0.098 0.000 0.993 257 T CB 0.601 69.438 68.868 -0.051 0.000 1.045 257 T HN 0.843 nan 8.240 nan 0.000 0.454 258 c N 2.759 120.912 118.600 -0.744 0.000 2.355 258 c HA 0.762 5.332 4.570 -0.000 0.000 0.332 258 c C -0.196 173.350 174.090 -0.907 0.000 1.255 258 c CA -0.776 54.868 56.329 -1.141 0.000 1.792 258 c CB -0.251 41.119 42.510 -1.900 0.000 2.300 258 c HN 0.977 nan 8.230 nan 0.000 0.515 259 H N 2.326 121.182 119.070 -0.357 0.000 2.476 259 H HA 0.566 5.121 4.556 -0.000 0.000 0.328 259 H C -0.610 174.449 175.328 -0.448 0.000 1.073 259 H CA -0.304 55.541 56.048 -0.339 0.000 1.229 259 H CB 1.687 31.326 29.762 -0.205 0.000 1.432 259 H HN 0.654 nan 8.280 nan 0.000 0.477 260 V N 5.082 124.754 119.914 -0.403 0.000 2.435 260 V HA 0.188 4.308 4.120 -0.000 0.000 0.290 260 V C 0.075 175.872 176.094 -0.494 0.000 1.030 260 V CA -0.667 61.413 62.300 -0.366 0.000 0.881 260 V CB 1.307 32.982 31.823 -0.246 0.000 0.983 260 V HN 0.746 nan 8.190 nan 0.000 0.445 261 H N 4.457 123.492 119.070 -0.058 0.000 2.609 261 H HA 0.589 5.145 4.556 -0.000 0.000 0.344 261 H C -1.019 174.305 175.328 -0.007 0.000 1.040 261 H CA -0.393 55.635 56.048 -0.034 0.000 1.216 261 H CB 1.995 31.728 29.762 -0.048 0.000 1.529 261 H HN 0.796 nan 8.280 nan 0.000 0.519 262 H N 2.214 121.279 119.070 -0.007 0.000 3.129 262 H HA -0.009 4.547 4.556 -0.000 0.000 0.342 262 H C 0.722 176.047 175.328 -0.005 0.000 1.092 262 H CA -0.197 55.820 56.048 -0.050 0.000 1.310 262 H CB 1.675 31.348 29.762 -0.147 0.000 1.932 262 H HN 0.877 nan 8.280 nan 0.000 0.507 263 E N 2.852 122.680 120.200 -0.620 0.000 2.277 263 E HA -0.206 4.144 4.350 -0.000 0.000 0.216 263 E C 1.131 177.674 176.600 -0.095 0.000 1.068 263 E CA 2.062 58.236 56.400 -0.377 0.000 0.866 263 E CB -0.265 29.151 29.700 -0.474 0.000 0.749 263 E HN 0.733 nan 8.360 nan 0.000 0.465 264 G N 0.135 109.030 108.800 0.159 0.000 3.314 264 G HA2 0.250 4.210 3.960 -0.000 0.000 0.238 264 G HA3 0.250 4.210 3.960 -0.000 0.000 0.238 264 G C 0.071 175.096 174.900 0.209 0.000 1.184 264 G CA -0.348 44.916 45.100 0.273 0.000 0.806 264 G HN 0.043 nan 8.290 nan 0.000 0.536 265 L N -0.410 120.911 121.223 0.162 0.000 2.334 265 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 265 L C -1.225 175.683 176.870 0.063 0.000 1.013 265 L CA -1.974 52.928 54.840 0.102 0.000 0.816 265 L CB 2.370 44.482 42.059 0.088 0.000 1.278 265 L HN -0.104 nan 8.230 nan 0.000 0.431 266 P HA -0.053 nan 4.420 nan 0.000 0.216 266 P C 0.256 177.575 177.300 0.030 0.000 1.150 266 P CA 0.625 63.747 63.100 0.035 0.000 0.843 266 P CB 0.262 31.981 31.700 0.031 0.000 0.787 267 G N -2.787 106.033 108.800 0.033 0.000 2.489 267 G HA2 0.424 4.384 3.960 -0.000 0.000 0.305 267 G HA3 0.424 4.384 3.960 -0.000 0.000 0.305 267 G C -3.196 171.725 174.900 0.034 0.000 1.311 267 G CA -0.824 44.297 45.100 0.035 0.000 0.813 267 G HN -0.285 nan 8.290 nan 0.000 0.480 268 P HA 0.465 nan 4.420 nan 0.000 0.268 268 P C -0.882 176.388 177.300 -0.050 0.000 1.208 268 P CA -0.242 62.850 63.100 -0.013 0.000 0.777 268 P CB 0.717 32.449 31.700 0.053 0.000 0.875 269 L N 2.037 123.187 121.223 -0.122 0.000 2.365 269 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 269 L C -0.323 176.500 176.870 -0.078 0.000 1.000 269 L CA 0.073 54.867 54.840 -0.076 0.000 0.819 269 L CB 1.771 43.781 42.059 -0.082 0.000 1.284 269 L HN 0.295 nan 8.230 nan 0.000 0.418 270 T N 4.682 119.219 114.554 -0.028 0.000 2.841 270 T HA 0.808 5.158 4.350 -0.000 0.000 0.283 270 T C -0.991 173.664 174.700 -0.075 0.000 1.000 270 T CA -0.354 61.720 62.100 -0.042 0.000 0.977 270 T CB 1.408 70.325 68.868 0.081 0.000 0.979 270 T HN 0.229 nan 8.240 nan 0.000 0.446 271 L N 2.202 123.332 121.223 -0.155 0.000 2.388 271 L HA 0.885 5.225 4.340 -0.000 0.000 0.264 271 L C 0.060 176.921 176.870 -0.015 0.000 0.998 271 L CA -0.688 54.112 54.840 -0.066 0.000 0.817 271 L CB 1.469 43.489 42.059 -0.065 0.000 1.338 271 L HN 0.760 nan 8.230 nan 0.000 0.414 272 K N 0.436 120.909 120.400 0.121 0.000 2.480 272 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 272 K C -1.358 175.467 176.600 0.375 0.000 0.990 272 K CA -0.690 55.742 56.287 0.242 0.000 0.857 272 K CB 1.363 33.968 32.500 0.176 0.000 1.384 272 K HN 0.784 nan 8.250 nan 0.000 0.446 273 W N 2.734 124.134 121.300 0.168 0.000 2.591 273 W HA 0.348 5.008 4.660 -0.000 0.000 0.330 273 W C 0.624 177.202 176.519 0.097 0.000 1.435 273 W CA 0.022 57.450 57.345 0.139 0.000 1.350 273 W CB 0.076 29.605 29.460 0.114 0.000 1.434 273 W HN 1.031 nan 8.180 nan 0.000 0.553 274 G N 0.000 108.812 108.800 0.019 0.000 5.446 274 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 274 G CA 0.000 44.871 45.100 -0.382 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925