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_A 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 57.618 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 0.476 119.297 119.070 -0.415 0.000 2.946 2 H HA 0.559 5.116 4.556 0.001 0.000 0.365 2 H C -1.494 173.550 175.328 -0.474 0.000 1.197 2 H CA -0.484 55.382 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 5.105 4.660 0.000 0.000 0.335 3 W C -0.990 175.528 176.519 -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 4.445 125.847 121.223 0.297 0.000 2.342 4 L HA 0.563 4.903 4.340 0.001 0.000 0.276 4 L C -0.932 176.199 176.870 0.435 0.000 0.997 4 L CA -0.437 54.634 54.840 0.385 0.000 0.838 4 L CB 0.615 42.884 42.059 0.350 0.000 1.224 4 L HN 0.308 nan 8.230 nan 0.000 0.416 5 K N 2.796 123.438 120.400 0.404 0.000 2.375 5 K HA 0.751 5.071 4.320 0.001 0.000 0.249 5 K C -0.997 175.637 176.600 0.056 0.000 0.942 5 K CA -0.774 55.610 56.287 0.161 0.000 0.806 5 K CB 2.290 34.805 32.500 0.025 0.000 1.227 5 K HN 0.419 nan 8.250 nan 0.000 0.430 6 T N 1.949 116.254 114.554 -0.415 0.000 2.824 6 T HA 0.543 4.893 4.350 0.001 0.000 0.282 6 T C -1.174 173.121 174.700 -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 2.267 122.123 119.950 -0.158 0.000 2.469 7 F HA 0.620 5.148 4.527 0.001 0.000 0.332 7 F C 0.836 176.574 175.800 -0.102 0.000 1.103 7 F CA -1.033 56.896 58.000 -0.118 0.000 0.979 7 F CB 1.505 40.480 39.000 -0.043 0.000 1.137 7 F HN 0.120 nan 8.300 nan 0.000 0.463 8 R N 3.851 124.388 120.500 0.061 0.000 2.621 8 R HA 0.751 5.092 4.340 0.001 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 33.173 30.300 0.148 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 4.562 4.170 0.001 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 6.705 126.709 119.914 0.149 0.000 2.407 10 V HA 0.497 4.617 4.120 0.001 0.000 0.291 10 V C -0.200 176.003 176.094 0.182 0.000 1.018 10 V CA -0.345 62.094 62.300 0.233 0.000 0.842 10 V CB 1.854 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 5.485 126.159 120.570 0.174 0.000 2.441 11 I HA 0.558 4.728 4.170 0.001 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 1.920 40.000 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 0.436 4.916 4.480 0.001 0.000 0.301 12 M C -0.274 176.163 176.300 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 3.320 123.607 120.200 0.145 0.000 2.235 13 E HA 0.675 5.025 4.350 0.001 0.000 0.265 13 E C -2.918 173.620 176.600 -0.103 0.000 0.940 13 E CA -2.169 54.258 56.400 0.044 0.000 0.819 13 E CB 0.741 30.512 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 1.787 64.757 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 2.268 111.041 108.800 -0.047 0.000 2.561 15 G HA2 -0.251 3.709 3.960 0.001 0.000 0.203 15 G HA3 -0.251 3.709 3.960 0.001 0.000 0.203 15 G C 0.604 175.505 174.900 0.002 0.000 1.101 15 G CA -0.215 44.873 45.100 -0.021 0.000 0.711 15 G HN 0.659 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 0.653 4.824 4.170 0.001 0.000 0.299 16 I C 2.646 178.783 176.117 0.033 0.000 1.221 16 I CA 1.263 62.581 61.300 0.031 0.000 1.424 16 I CB -0.993 37.038 38.000 0.051 0.000 1.358 16 I HN 1.793 nan 8.210 nan 0.000 0.551 17 L N 4.150 125.391 121.223 0.030 0.000 1.955 17 L HA 0.353 4.694 4.340 0.001 0.000 0.213 17 L C 1.645 178.536 176.870 0.036 0.000 1.072 17 L CA 2.782 57.638 54.840 0.028 0.000 0.755 17 L CB -1.665 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 0.213 120.439 120.200 0.044 0.000 2.212 18 E HA 0.606 4.957 4.350 0.001 0.000 0.270 18 E C -2.565 174.080 176.600 0.075 0.000 0.956 18 E CA -1.766 54.666 56.400 0.053 0.000 0.825 18 E CB -0.002 29.729 29.700 0.051 0.000 1.167 18 E HN 0.610 nan 8.360 nan 0.000 0.400 19 P HA 0.271 nan 4.420 nan 0.000 0.271 19 P C -0.476 176.913 177.300 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 2.614 123.212 120.500 0.164 0.000 2.349 20 R HA 0.511 4.851 4.340 0.001 0.000 0.299 20 R C -1.397 175.067 176.300 0.274 0.000 1.027 20 R CA -0.510 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 0.001 0.000 0.317 21 F C -1.029 174.907 175.800 0.226 0.000 1.104 21 F CA -0.928 57.170 58.000 0.165 0.000 0.913 21 F CB 1.248 40.343 39.000 0.158 0.000 1.170 21 F HN 0.518 nan 8.300 nan 0.000 0.450 22 I N 4.101 124.376 120.570 -0.491 0.000 2.802 22 I HA 0.555 4.726 4.170 0.001 0.000 0.298 22 I C -2.229 173.549 176.117 -0.565 0.000 1.176 22 I CA -0.585 60.548 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 5.666 125.345 119.800 -0.202 0.000 2.263 23 Q HA 0.634 4.974 4.340 0.001 0.000 0.266 23 Q C -1.938 174.087 176.000 0.042 0.000 1.002 23 Q CA -0.718 55.013 55.803 -0.119 0.000 0.790 23 Q CB 2.647 31.353 28.738 -0.054 0.000 1.272 23 Q HN 0.791 nan 8.270 nan 0.000 0.435 24 V N 0.013 119.969 119.914 0.070 0.000 2.864 24 V HA 0.863 4.983 4.120 0.001 0.000 0.314 24 V C -0.604 175.560 176.094 0.116 0.000 1.073 24 V CA -0.608 61.720 62.300 0.047 0.000 0.956 24 V CB 2.105 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 1.828 117.461 115.700 -0.111 0.000 2.521 25 S HA 0.831 5.301 4.470 0.001 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 64.319 63.200 -0.292 0.000 1.034 25 S HN 0.703 nan 8.310 nan 0.000 0.483 26 Y N 0.504 120.984 120.300 0.299 0.000 2.524 26 Y HA 0.648 5.198 4.550 0.001 0.000 0.344 26 Y C -0.132 176.145 175.900 0.627 0.000 1.012 26 Y CA -0.972 57.403 58.100 0.459 0.000 1.068 26 Y CB 1.625 40.305 38.460 0.367 0.000 1.249 26 Y HN 0.384 nan 8.280 nan 0.000 0.468 27 V N 4.484 124.856 119.914 0.763 0.000 2.305 27 V HA 0.427 4.548 4.120 0.001 0.000 0.275 27 V C -0.592 175.822 176.094 0.533 0.000 1.020 27 V CA -0.318 62.333 62.300 0.585 0.000 0.811 27 V CB -0.276 31.831 31.823 0.474 0.000 1.031 27 V HN 0.972 nan 8.190 nan 0.000 0.439 28 D N 3.662 124.353 120.400 0.486 0.000 3.301 28 D HA -0.254 4.387 4.640 0.001 0.000 0.217 28 D C 1.528 178.106 176.300 0.462 0.000 1.548 28 D CA 1.660 55.919 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 -0.069 4.401 4.470 0.001 0.000 0.243 29 S C 1.176 176.139 174.600 0.605 0.000 0.991 29 S CA 0.659 59.164 58.200 0.509 0.000 0.957 29 S CB -0.293 63.294 63.200 0.645 0.000 0.756 29 S HN 0.398 nan 8.310 nan 0.000 0.521 30 I N 1.859 122.783 120.570 0.591 0.000 2.342 30 I HA 0.264 4.434 4.170 0.001 0.000 0.291 30 I C 0.249 176.593 176.117 0.378 0.000 1.010 30 I CA -0.408 61.184 61.300 0.485 0.000 1.308 30 I CB 1.221 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 5.626 125.417 119.800 -0.015 0.000 2.261 31 Q HA 0.161 4.501 4.340 0.001 0.000 0.252 31 Q C -0.608 175.310 176.000 -0.137 0.000 0.915 31 Q CA -0.347 55.123 55.803 -0.554 0.000 0.915 31 Q CB 0.985 29.184 28.738 -0.898 0.000 1.204 31 Q HN 0.737 nan 8.270 nan 0.000 0.421 32 Y N 0.962 121.136 120.300 -0.210 0.000 2.432 32 Y HA 0.424 4.974 4.550 0.001 0.000 0.252 32 Y C -0.141 175.704 175.900 -0.092 0.000 1.097 32 Y CA -0.539 57.419 58.100 -0.236 0.000 1.250 32 Y CB 0.749 38.999 38.460 -0.350 0.000 1.245 32 Y HN 0.460 nan 8.280 nan 0.000 0.522 33 Q N 0.168 119.710 119.800 -0.431 0.000 2.683 33 Q HA 0.741 5.081 4.340 0.001 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 -0.148 0.000 1.508 33 Q HN 0.420 nan 8.270 nan 0.000 0.459 34 G N 0.725 109.537 108.800 0.021 0.000 2.657 34 G HA2 0.446 4.407 3.960 0.001 0.000 0.303 34 G HA3 0.446 4.407 3.960 0.001 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 2.536 122.497 119.950 0.018 0.000 2.540 35 F HA 0.787 5.314 4.527 0.001 0.000 0.317 35 F C -1.492 174.333 175.800 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 -0.343 0.000 2.686 36 D HA 0.149 4.789 4.640 0.001 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 2.803 118.639 115.700 0.226 0.000 2.402 37 S HA -0.239 4.231 4.470 0.001 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 1.667 122.188 120.500 0.034 0.000 2.849 38 R HA 0.508 4.848 4.340 0.001 0.000 0.238 38 R C 0.847 177.115 176.300 -0.053 0.000 1.403 38 R CA 0.631 56.733 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 0.001 0.000 0.340 44 M C 0.205 176.638 176.300 0.223 0.000 1.420 44 M CA -0.201 55.317 55.300 0.364 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 5.207 125.019 119.800 0.020 0.000 2.256 45 Q HA 0.571 4.911 4.340 0.001 0.000 0.232 45 Q C -2.346 173.543 176.000 -0.184 0.000 0.965 45 Q CA -1.792 53.876 55.803 -0.225 0.000 0.908 45 Q CB 1.133 29.754 28.738 -0.196 0.000 1.209 45 Q HN 0.432 nan 8.270 nan 0.000 0.489 46 P HA 0.302 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 62.583 63.100 -0.134 0.000 0.844 46 P CB 1.213 32.756 31.700 -0.261 0.000 1.068 47 R N 0.395 120.838 120.500 -0.095 0.000 2.492 47 R HA 0.377 4.717 4.340 0.001 0.000 0.219 47 R C 0.217 176.423 176.300 -0.156 0.000 0.886 47 R CA 0.047 56.069 56.100 -0.131 0.000 1.003 47 R CB -0.029 30.181 30.300 -0.149 0.000 1.345 47 R HN 0.474 nan 8.270 nan 0.000 0.631 48 A N 0.643 123.310 122.820 -0.255 0.000 2.292 48 A HA 0.653 4.973 4.320 0.001 0.000 0.319 48 A C 1.176 178.511 177.584 -0.416 0.000 1.206 48 A CA 0.230 52.017 52.037 -0.416 0.000 0.835 48 A CB 1.130 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 4.128 4.320 0.001 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 -0.921 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 -1.957 119.367 121.300 0.041 0.000 2.721 50 W HA -0.003 4.657 4.660 0.001 0.000 0.245 50 W C 1.273 177.829 176.519 0.060 0.000 1.276 50 W CA 0.792 58.157 57.345 0.033 0.000 1.342 50 W CB -0.955 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 2.046 121.551 119.600 -0.159 0.000 2.419 51 M HA -0.054 4.426 4.480 0.001 0.000 0.264 51 M C 2.511 178.934 176.300 0.206 0.000 1.082 51 M CA 1.909 57.203 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 0.207 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 -0.062 4.259 4.320 0.001 0.000 0.195 52 K C 1.636 178.336 176.600 0.167 0.000 1.042 52 K CA 1.732 58.106 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 0.964 120.855 119.800 0.153 0.000 2.247 53 Q HA 0.173 4.513 4.340 0.001 0.000 0.205 53 Q C 0.191 176.235 176.000 0.073 0.000 0.896 53 Q CA -0.000 55.867 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 0.811 121.080 120.200 0.116 0.000 2.202 54 E HA 0.400 4.750 4.350 0.001 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 1.721 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 0.051 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 -0.902 62.290 63.100 0.154 0.000 0.772 55 P CB 0.130 31.889 31.700 0.098 0.000 0.855 56 P HA -0.138 nan 4.420 nan 0.000 0.222 56 P C 1.452 178.922 177.300 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 31.553 31.700 0.229 0.000 0.780 57 E N -0.799 119.516 120.200 0.192 0.000 2.209 57 E HA -0.263 4.088 4.350 0.001 0.000 0.196 57 E C 1.795 178.474 176.600 0.132 0.000 0.993 57 E CA 1.184 57.668 56.400 0.141 0.000 0.819 57 E CB -1.803 27.962 29.700 0.109 0.000 0.745 57 E HN 0.368 nan 8.360 nan 0.000 0.477 58 Y N -0.588 119.693 120.300 -0.032 0.000 2.114 58 Y HA -0.077 4.473 4.550 0.001 0.000 0.284 58 Y C 2.221 178.011 175.900 -0.183 0.000 1.119 58 Y CA 2.085 60.066 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 0.947 122.288 121.300 0.068 0.000 2.364 59 W HA -0.131 4.530 4.660 0.001 0.000 0.281 59 W C 2.603 179.109 176.519 -0.021 0.000 1.219 59 W CA 2.094 59.419 57.345 -0.033 0.000 1.220 59 W CB -0.788 28.739 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 4.139 4.320 0.001 0.000 0.209 60 K C 1.643 178.301 176.600 0.097 0.000 1.048 60 K CA 1.783 58.156 56.287 0.144 0.000 0.930 60 K CB -1.425 31.150 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 0.001 0.000 0.199 61 N C 1.844 177.452 175.510 0.163 0.000 1.054 61 N CA 1.747 54.852 53.050 0.091 0.000 0.864 61 N CB -0.203 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 0.001 0.000 0.201 62 E C 1.985 178.657 176.600 0.121 0.000 1.016 62 E CA 1.418 57.729 56.400 -0.150 0.000 0.818 62 E CB -0.954 28.512 29.700 -0.390 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 0.001 0.000 0.268 63 T C 2.091 176.900 174.700 0.182 0.000 1.044 63 T CA 2.061 64.322 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 0.001 0.000 0.192 64 E C 1.755 178.341 176.600 -0.023 0.000 0.991 64 E CA 1.857 58.282 56.400 0.043 0.000 0.799 64 E CB -1.260 28.433 29.700 -0.012 0.000 0.748 64 E HN 0.797 nan 8.360 nan 0.000 0.449 65 H N 0.225 119.274 119.070 -0.034 0.000 2.290 65 H HA 0.200 4.757 4.556 0.001 0.000 0.298 65 H C 2.560 177.830 175.328 -0.096 0.000 1.087 65 H CA 1.880 57.899 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 4.060 4.320 0.001 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 17.958 19.000 -0.621 0.000 0.818 66 A HN 0.312 nan 8.150 nan 0.000 0.445 67 M N 0.133 119.544 119.600 -0.316 0.000 2.082 67 M HA -0.103 4.377 4.480 0.001 0.000 0.258 67 M C 2.024 178.191 176.300 -0.221 0.000 1.069 67 M CA 1.827 57.010 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 -1.310 107.383 108.800 -0.178 0.000 2.434 68 G HA2 -0.092 3.868 3.960 0.001 0.000 0.214 68 G HA3 -0.092 3.868 3.960 0.001 0.000 0.214 68 G C 1.578 176.358 174.900 -0.199 0.000 1.202 68 G CA 1.167 46.168 45.100 -0.165 0.000 0.788 68 G HN 0.661 nan 8.290 nan 0.000 0.539 69 A N 0.676 123.391 122.820 -0.176 0.000 1.903 69 A HA -0.177 4.144 4.320 0.001 0.000 0.219 69 A C 2.657 180.003 177.584 -0.398 0.000 1.191 69 A CA 2.796 54.745 52.037 -0.147 0.000 0.638 69 A CB -1.078 17.943 19.000 0.036 0.000 0.823 69 A HN 0.527 nan 8.150 nan 0.000 0.451 70 S N -0.915 114.273 115.700 -0.852 0.000 2.359 70 S HA -0.143 4.328 4.470 0.001 0.000 0.224 70 S C 2.194 176.445 174.600 -0.581 0.000 1.035 70 S CA 2.329 59.693 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 1.109 122.126 121.223 -0.343 0.000 2.012 71 L HA 0.149 4.489 4.340 0.001 0.000 0.210 71 L C 2.812 179.594 176.870 -0.146 0.000 1.073 71 L CA 2.294 57.022 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 -0.467 120.668 121.223 -0.146 0.000 1.989 72 L HA -0.174 4.166 4.340 0.001 0.000 0.211 72 L C 3.199 180.044 176.870 -0.042 0.000 1.071 72 L CA 1.507 56.298 54.840 -0.082 0.000 0.749 72 L CB -0.544 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 -0.003 122.790 122.820 -0.046 0.000 1.883 73 A HA -0.257 4.063 4.320 0.001 0.000 0.217 73 A C 2.279 179.896 177.584 0.054 0.000 1.186 73 A CA 1.932 54.007 52.037 0.064 0.000 0.624 73 A CB -0.553 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 -0.903 119.599 120.500 0.004 0.000 2.083 74 R HA -0.137 4.203 4.340 0.001 0.000 0.237 74 R C 2.724 179.027 176.300 0.005 0.000 1.137 74 R CA 2.050 58.163 56.100 0.023 0.000 0.951 74 R CB -0.645 29.655 30.300 0.000 0.000 0.851 74 R HN 0.539 nan 8.270 nan 0.000 0.434 75 R N 0.739 121.230 120.500 -0.014 0.000 2.096 75 R HA -0.152 4.188 4.340 0.001 0.000 0.240 75 R C 2.319 178.631 176.300 0.020 0.000 1.139 75 R CA 2.367 58.460 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 1.140 115.712 114.554 0.031 0.000 2.708 76 T HA -0.070 4.280 4.350 0.001 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 0.083 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 4.204 4.340 0.001 0.000 0.210 77 L C 2.344 179.076 176.870 -0.229 0.000 1.073 77 L CA 1.564 56.324 54.840 -0.134 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 -0.929 119.572 120.570 -0.114 0.000 2.208 78 I HA -0.349 3.822 4.170 0.001 0.000 0.245 78 I C 2.287 178.342 176.117 -0.103 0.000 1.097 78 I CA 1.427 62.653 61.300 -0.123 0.000 1.363 78 I CB -0.645 37.327 38.000 -0.048 0.000 1.051 78 I HN 0.328 nan 8.210 nan 0.000 0.413 79 Y N 1.174 121.383 120.300 -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 -0.550 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 -1.014 118.321 119.600 -0.443 0.000 2.159 80 M HA -0.193 4.287 4.480 0.001 0.000 0.263 80 M C 2.008 177.968 176.300 -0.567 0.000 1.063 80 M CA 1.611 56.567 55.300 -0.573 0.000 1.110 80 M CB -0.744 31.589 32.600 -0.445 0.000 1.374 80 M HN 0.158 nan 8.290 nan 0.000 0.411 81 V N 0.267 119.774 119.914 -0.678 0.000 2.568 81 V HA -0.235 3.885 4.120 0.001 0.000 0.253 81 V C 2.337 178.234 176.094 -0.328 0.000 1.072 81 V CA 2.057 64.019 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 4.228 4.350 0.001 0.000 0.258 82 T C 1.930 176.501 174.700 -0.215 0.000 1.051 82 T CA 1.261 63.234 62.100 -0.212 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 1.856 121.854 120.200 -0.336 0.000 2.086 83 E HA -0.136 4.214 4.350 0.001 0.000 0.200 83 E C 1.823 178.328 176.600 -0.158 0.000 1.012 83 E CA 1.040 57.274 56.400 -0.278 0.000 0.812 83 E CB -0.527 28.904 29.700 -0.448 0.000 0.743 83 E HN 0.458 nan 8.360 nan 0.000 0.453 84 N N 0.488 119.096 118.700 -0.153 0.000 2.449 84 N HA -0.085 4.655 4.740 0.001 0.000 0.191 84 N C 0.204 175.645 175.510 -0.114 0.000 1.161 84 N CA 0.791 53.772 53.050 -0.115 0.000 0.863 84 N CB -0.537 37.841 38.487 -0.182 0.000 0.980 84 N HN 0.365 nan 8.380 nan 0.000 0.458 85 N N 0.857 119.493 118.700 -0.107 0.000 2.686 85 N HA -0.235 4.505 4.740 0.001 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 35.923 38.487 -0.041 0.000 0.898 85 N HN 0.536 nan 8.380 nan 0.000 0.544 86 N N -0.132 118.526 118.700 -0.071 0.000 2.472 86 N HA 0.652 5.392 4.740 0.001 0.000 0.289 86 N C 0.598 176.144 175.510 0.061 0.000 1.156 86 N CA -0.125 52.931 53.050 0.009 0.000 0.940 86 N CB 0.735 39.260 38.487 0.062 0.000 1.200 86 N HN 0.783 nan 8.380 nan 0.000 0.511 87 K N 1.120 121.592 120.400 0.120 0.000 2.255 87 K HA 0.016 4.336 4.320 0.001 0.000 0.269 87 K C 1.254 177.968 176.600 0.190 0.000 1.158 87 K CA 0.673 57.030 56.287 0.117 0.000 1.155 87 K CB -1.332 31.227 32.500 0.098 0.000 0.889 87 K HN 0.731 nan 8.250 nan 0.000 0.440 88 K N 2.042 122.493 120.400 0.084 0.000 2.097 88 K HA -0.236 4.085 4.320 0.001 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 1.065 119.826 118.700 0.103 0.000 2.420 89 N HA 0.318 5.058 4.740 0.001 0.000 0.249 89 N C -1.021 174.504 175.510 0.026 0.000 1.033 89 N CA 0.340 53.429 53.050 0.065 0.000 0.944 89 N CB 0.602 39.100 38.487 0.018 0.000 1.113 89 N HN 0.686 nan 8.380 nan 0.000 0.502 90 D N 1.463 121.851 120.400 -0.020 0.000 3.047 90 D HA -0.117 4.523 4.640 0.001 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 0.001 0.000 0.333 91 Y C 0.680 176.279 175.900 -0.501 0.000 1.225 91 Y CA 0.895 58.875 58.100 -0.200 0.000 1.499 91 Y CB 0.146 38.559 38.460 -0.077 0.000 1.288 91 Y HN 0.247 nan 8.280 nan 0.000 0.575 92 H N 0.660 119.956 119.070 0.377 0.000 3.086 92 H HA 0.395 4.952 4.556 0.001 0.000 0.353 92 H C -1.066 174.453 175.328 0.318 0.000 1.134 92 H CA -0.830 55.447 56.048 0.382 0.000 1.248 92 H CB 2.085 32.006 29.762 0.264 0.000 1.878 92 H HN 0.510 nan 8.280 nan 0.000 0.527 93 T N 2.820 117.666 114.554 0.486 0.000 2.916 93 T HA 0.375 4.726 4.350 0.001 0.000 0.298 93 T C -0.619 174.283 174.700 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 3.249 124.609 121.223 0.227 0.000 2.325 94 L HA 0.562 4.902 4.340 0.001 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 1.424 43.575 42.059 0.153 0.000 1.236 94 L HN 0.630 nan 8.230 nan 0.000 0.415 95 Q N 4.067 123.944 119.800 0.128 0.000 2.375 95 Q HA 0.582 4.922 4.340 0.001 0.000 0.271 95 Q C -1.377 174.655 176.000 0.053 0.000 1.074 95 Q CA -0.692 55.166 55.803 0.091 0.000 0.808 95 Q CB 2.967 31.753 28.738 0.081 0.000 1.327 95 Q HN 0.573 nan 8.270 nan 0.000 0.441 96 E N 1.499 121.716 120.200 0.028 0.000 2.308 96 E HA 0.562 4.912 4.350 0.001 0.000 0.275 96 E C -1.726 174.763 176.600 -0.185 0.000 0.890 96 E CA -0.748 55.613 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 3.325 123.007 119.914 -0.388 0.000 2.686 97 V HA 0.690 4.811 4.120 0.001 0.000 0.306 97 V C -0.847 174.953 176.094 -0.490 0.000 1.065 97 V CA -0.917 61.040 62.300 -0.572 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 0.604 120.379 119.950 -0.292 0.000 2.645 98 F HA 1.076 5.603 4.527 0.001 0.000 0.310 98 F C -0.031 175.869 175.800 0.168 0.000 1.102 98 F CA -0.700 57.248 58.000 -0.087 0.000 0.952 98 F CB 1.870 40.922 39.000 0.086 0.000 1.326 98 F HN 0.996 nan 8.300 nan 0.000 0.456 99 G N -0.445 108.709 108.800 0.590 0.000 2.355 99 G HA2 0.504 4.464 3.960 0.001 0.000 0.296 99 G HA3 0.504 4.464 3.960 0.001 0.000 0.296 99 G C -1.961 173.302 174.900 0.605 0.000 1.507 99 G CA -0.532 44.925 45.100 0.595 0.000 0.823 99 G HN 1.495 nan 8.290 nan 0.000 0.569 100 c N -0.391 118.431 118.600 0.371 0.000 2.382 100 c HA 0.817 5.388 4.570 0.001 0.000 0.327 100 c C 0.285 174.000 174.090 -0.625 0.000 1.250 100 c CA -1.254 55.069 56.329 -0.010 0.000 1.707 100 c CB 0.815 43.431 42.510 0.177 0.000 2.272 100 c HN 0.838 nan 8.230 nan 0.000 0.506 101 N N 1.763 119.673 118.700 -1.317 0.000 2.462 101 N HA 0.494 5.234 4.740 0.001 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 0.692 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 2.429 121.831 119.914 -0.852 0.000 2.483 102 V HA 0.540 4.660 4.120 0.001 0.000 0.295 102 V C 0.493 176.360 176.094 -0.378 0.000 1.035 102 V CA -0.821 61.172 62.300 -0.513 0.000 0.896 102 V CB 1.277 32.884 31.823 -0.361 0.000 0.986 102 V HN 0.765 nan 8.190 nan 0.000 0.447 103 A N 2.748 125.432 122.820 -0.227 0.000 2.313 103 A HA 0.313 4.634 4.320 0.001 0.000 0.261 103 A C 1.167 178.728 177.584 -0.039 0.000 1.090 103 A CA -0.142 51.768 52.037 -0.212 0.000 0.807 103 A CB -0.076 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 0.647 119.727 119.070 0.016 0.000 2.492 104 H HA -0.135 4.422 4.556 0.001 0.000 0.296 104 H C 0.349 175.751 175.328 0.124 0.000 1.095 104 H CA 1.817 57.927 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 -1.169 119.341 120.400 0.185 0.000 2.722 105 D HA 0.128 4.768 4.640 0.001 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 -0.296 40.555 40.800 0.086 0.000 1.025 105 D HN 0.321 nan 8.370 nan 0.000 0.486 106 G N 0.966 109.863 108.800 0.161 0.000 2.205 106 G HA2 -0.334 3.626 3.960 0.001 0.000 0.269 106 G HA3 -0.334 3.626 3.960 0.001 0.000 0.269 106 G C 0.411 175.400 174.900 0.147 0.000 0.977 106 G CA 0.754 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 -0.403 115.362 115.700 0.108 0.000 2.554 107 S HA 0.660 5.130 4.470 0.001 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 65.120 63.200 0.068 0.000 0.986 107 S HN 0.916 nan 8.310 nan 0.000 0.502 108 F N 2.796 122.731 119.950 -0.026 0.000 2.578 108 F HA 0.232 4.759 4.527 0.000 0.000 0.381 108 F C 0.702 176.444 175.800 -0.096 0.000 1.069 108 F CA -0.186 57.773 58.000 -0.068 0.000 1.231 108 F CB 0.107 39.083 39.000 -0.040 0.000 1.086 108 F HN 0.636 nan 8.300 nan 0.000 0.564 109 L N 4.447 125.270 121.223 -0.667 0.000 2.445 109 L HA 0.454 4.794 4.340 0.001 0.000 0.207 109 L C 1.192 177.721 176.870 -0.567 0.000 1.053 109 L CA 0.447 55.003 54.840 -0.473 0.000 0.841 109 L CB -0.399 41.388 42.059 -0.454 0.000 1.074 109 L HN 0.776 nan 8.230 nan 0.000 0.479 110 G N -1.274 106.890 108.800 -1.060 0.000 2.490 110 G HA2 0.548 4.508 3.960 0.001 0.000 0.308 110 G HA3 0.548 4.508 3.960 0.001 0.000 0.308 110 G C -1.605 172.855 174.900 -0.734 0.000 1.286 110 G CA 0.062 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 -1.977 106.786 108.800 -0.062 0.000 2.645 111 G HA2 0.678 4.639 3.960 0.001 0.000 0.292 111 G HA3 0.678 4.639 3.960 0.001 0.000 0.292 111 G C -2.034 173.154 174.900 0.481 0.000 1.415 111 G CA -0.240 44.999 45.100 0.232 0.000 0.785 111 G HN 1.338 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 5.258 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 -0.969 55.211 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 2.309 122.041 120.300 -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 -0.804 0.000 1.138 113 Y CA 0.094 57.697 58.100 -0.828 0.000 1.042 113 Y CB 1.806 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 4.466 112.413 108.800 -1.422 0.000 2.742 114 G HA2 0.569 4.529 3.960 0.001 0.000 0.296 114 G HA3 0.569 4.529 3.960 0.001 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 0.824 nan 8.290 nan 0.000 0.520 115 L N 0.772 121.867 121.223 -0.214 0.000 2.455 115 L HA 0.918 5.259 4.340 0.001 0.000 0.264 115 L C -0.461 176.396 176.870 -0.023 0.000 0.968 115 L CA -0.344 54.446 54.840 -0.085 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 2.697 117.239 114.554 -0.020 0.000 2.903 116 T HA 0.393 4.743 4.350 0.001 0.000 0.299 116 T C -1.618 173.108 174.700 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 70.242 68.868 -0.161 0.000 1.127 116 T HN 0.444 nan 8.240 nan 0.000 0.488 117 Y N 2.674 122.873 120.300 -0.169 0.000 2.919 117 Y HA 0.394 4.944 4.550 0.001 0.000 0.341 117 Y C -0.608 175.290 175.900 -0.004 0.000 1.045 117 Y CA -2.988 55.120 58.100 0.013 0.000 1.218 117 Y CB -0.752 37.730 38.460 0.036 0.000 1.137 117 Y HN 0.741 nan 8.280 nan 0.000 0.577 118 Y N 4.741 125.038 120.300 -0.005 0.000 2.921 118 Y HA 0.159 4.709 4.550 0.001 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 38.505 38.460 0.011 0.000 1.151 118 Y HN 0.909 nan 8.280 nan 0.000 0.552 119 G N 3.333 111.623 108.800 -0.850 0.000 2.176 119 G HA2 -0.357 3.604 3.960 0.001 0.000 0.253 119 G HA3 -0.357 3.604 3.960 0.001 0.000 0.253 119 G C 0.234 174.543 174.900 -0.985 0.000 0.979 119 G CA 0.547 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 0.103 120.160 120.300 -0.405 0.000 2.820 120 Y HA 0.336 4.886 4.550 0.001 0.000 0.261 120 Y C 0.654 176.487 175.900 -0.111 0.000 1.123 120 Y CA 0.359 58.288 58.100 -0.285 0.000 1.217 120 Y CB 0.842 38.980 38.460 -0.537 0.000 1.432 120 Y HN 0.185 nan 8.280 nan 0.000 0.461 121 D N -0.805 119.534 120.400 -0.102 0.000 2.819 121 D HA 0.370 5.010 4.640 0.001 0.000 0.232 121 D C -1.690 174.359 176.300 -0.419 0.000 1.160 121 D CA -0.312 53.661 54.000 -0.044 0.000 0.858 121 D CB 2.504 43.366 40.800 0.103 0.000 1.610 121 D HN -0.072 nan 8.370 nan 0.000 0.481 122 Y N 0.332 120.673 120.300 0.070 0.000 2.386 122 Y HA 0.514 5.064 4.550 0.001 0.000 0.334 122 Y C -0.327 175.602 175.900 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 0.539 4.709 4.170 0.001 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 38.917 38.000 -0.231 0.000 1.245 123 I HN 0.489 nan 8.210 nan 0.000 0.434 124 I N 7.385 128.164 120.570 0.348 0.000 2.548 124 I HA 0.236 4.407 4.170 0.001 0.000 0.287 124 I C -0.845 175.364 176.117 0.154 0.000 1.103 124 I CA -0.845 60.617 61.300 0.270 0.000 1.049 124 I CB 2.093 40.194 38.000 0.170 0.000 1.232 124 I HN 0.316 nan 8.210 nan 0.000 0.429 125 L N 7.106 128.219 121.223 -0.184 0.000 2.410 125 L HA 0.267 4.607 4.340 0.001 0.000 0.273 125 L C 0.333 177.035 176.870 -0.281 0.000 1.152 125 L CA 0.490 54.881 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 3.301 121.842 118.700 -0.264 0.000 2.445 126 N HA 0.123 4.863 4.740 0.001 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 0.154 120.365 120.200 0.018 0.000 2.160 127 E HA -0.190 4.161 4.350 0.001 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 28.118 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 4.904 4.640 0.001 0.000 0.221 128 D C 1.910 178.216 176.300 0.009 0.000 0.974 128 D CA 2.449 56.457 54.000 0.013 0.000 0.923 128 D CB -1.284 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 0.001 0.000 0.437 129 L C 1.643 178.487 176.870 -0.042 0.000 1.128 129 L CA 3.227 58.051 54.840 -0.027 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 -2.306 116.361 118.700 -0.054 0.000 2.168 130 N HA 0.506 5.247 4.740 0.001 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 -1.734 113.920 115.700 -0.077 0.000 2.677 131 S HA 0.854 5.324 4.470 0.001 0.000 0.304 131 S C -1.257 173.243 174.600 -0.166 0.000 1.108 131 S CA -0.762 57.442 58.200 0.007 0.000 0.944 131 S CB 1.316 64.550 63.200 0.057 0.000 1.127 131 S HN 0.508 nan 8.310 nan 0.000 0.511 132 W N -0.213 121.179 121.300 0.153 0.000 3.164 132 W HA 0.670 5.330 4.660 0.000 0.000 0.325 132 W C -0.494 176.112 176.519 0.145 0.000 1.228 132 W CA -0.681 56.771 57.345 0.178 0.000 1.024 132 W CB 1.364 31.014 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 4.543 4.350 0.001 0.000 0.352 133 T C -0.198 174.661 174.700 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 0.557 115.275 114.554 0.273 0.000 2.802 134 T HA 0.611 4.962 4.350 0.001 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 -0.699 119.613 120.200 0.187 0.000 2.830 135 E HA 0.502 4.852 4.350 0.001 0.000 0.333 135 E C -0.339 176.383 176.600 0.203 0.000 0.974 135 E CA 0.737 57.251 56.400 0.190 0.000 0.819 135 E CB 0.812 30.651 29.700 0.232 0.000 1.293 135 E HN 1.413 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 0.001 0.000 0.686 136 G HA3 0.291 4.251 3.960 0.001 0.000 0.686 136 G C 0.589 175.561 174.900 0.120 0.000 1.274 136 G CA 0.332 45.521 45.100 0.147 0.000 0.849 136 G HN 0.839 nan 8.290 nan 0.000 0.595 137 K N -0.454 120.011 120.400 0.109 0.000 1.988 137 K HA 0.278 4.598 4.320 0.001 0.000 0.221 137 K C 1.939 178.585 176.600 0.077 0.000 1.053 137 K CA 2.751 59.084 56.287 0.077 0.000 0.959 137 K CB -0.966 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 -0.723 119.232 119.914 0.068 0.000 3.264 138 V HA 0.481 4.601 4.120 0.001 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 0.597 32.431 31.823 0.019 0.000 1.112 138 V HN 1.148 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 0.001 0.000 0.252 139 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 139 G C 1.140 176.159 174.900 0.198 0.000 1.025 139 G CA 1.190 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 0.162 109.060 108.800 0.164 0.000 2.421 140 G HA2 0.334 4.294 3.960 0.001 0.000 0.217 140 G HA3 0.334 4.294 3.960 0.001 0.000 0.217 140 G C 1.269 176.263 174.900 0.157 0.000 1.143 140 G CA 1.788 46.980 45.100 0.154 0.000 0.784 140 G HN 1.607 nan 8.290 nan 0.000 0.541 141 K N 0.266 120.758 120.400 0.152 0.000 3.173 141 K HA 0.522 4.843 4.320 0.001 0.000 0.255 141 K C -0.429 176.268 176.600 0.162 0.000 1.235 141 K CA -0.937 55.426 56.287 0.126 0.000 1.250 141 K CB -0.722 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 1.008 120.963 119.950 0.009 0.000 2.404 142 F HA 0.488 5.015 4.527 0.001 0.000 0.339 142 F C 0.476 176.227 175.800 -0.081 0.000 1.105 142 F CA -1.049 56.923 58.000 -0.047 0.000 1.087 142 F CB 0.509 39.464 39.000 -0.074 0.000 1.143 142 F HN 0.432 nan 8.300 nan 0.000 0.491 151 V N 2.930 122.886 119.914 0.070 0.000 2.392 151 V HA -0.124 3.997 4.120 0.001 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 -1.683 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 0.181 114.991 114.554 0.426 0.000 2.674 152 T HA -0.170 4.181 4.350 0.001 0.000 0.265 152 T C 2.282 177.182 174.700 0.333 0.000 1.039 152 T CA 2.088 64.518 62.100 0.550 0.000 1.150 152 T CB -0.516 68.641 68.868 0.483 0.000 0.864 152 T HN 0.758 nan 8.240 nan 0.000 0.427 153 E N 1.205 121.523 120.200 0.195 0.000 2.160 153 E HA -0.038 4.312 4.350 0.001 0.000 0.195 153 E C 2.401 179.050 176.600 0.081 0.000 0.991 153 E CA 1.586 58.055 56.400 0.113 0.000 0.810 153 E CB -1.656 28.082 29.700 0.063 0.000 0.742 153 E HN 0.609 nan 8.360 nan 0.000 0.466 154 G N -0.556 108.275 108.800 0.051 0.000 2.491 154 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 154 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 154 G C 1.607 176.432 174.900 -0.124 0.000 1.180 154 G CA 1.012 46.053 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 4.731 4.660 0.001 0.000 0.307 155 W C 3.267 179.857 176.519 0.118 0.000 1.200 155 W CA 1.817 59.228 57.345 0.111 0.000 1.297 155 W CB -0.296 29.212 29.460 0.081 0.000 1.140 155 W HN 0.243 nan 8.180 nan 0.000 0.507 156 R N 0.163 120.842 120.500 0.299 0.000 2.117 156 R HA -0.170 4.171 4.340 0.001 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 28.454 30.300 0.093 0.000 0.863 156 R HN 0.289 nan 8.270 nan 0.000 0.444 157 T N -0.804 113.775 114.554 0.041 0.000 2.684 157 T HA -0.076 4.274 4.350 0.001 0.000 0.253 157 T C 1.780 176.468 174.700 -0.019 0.000 1.057 157 T CA 1.240 63.324 62.100 -0.026 0.000 1.162 157 T CB -0.646 68.208 68.868 -0.023 0.000 0.868 157 T HN 0.572 nan 8.240 nan 0.000 0.409 158 Y N 2.090 122.347 120.300 -0.072 0.000 2.096 158 Y HA -0.270 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 1.436 59.504 58.100 -0.052 0.000 1.137 158 Y CB -0.740 37.586 38.460 -0.224 0.000 0.956 158 Y HN 0.144 nan 8.280 nan 0.000 0.506 159 L N -0.094 121.224 121.223 0.158 0.000 1.994 159 L HA -0.241 4.099 4.340 0.001 0.000 0.208 159 L C 2.564 179.439 176.870 0.009 0.000 1.071 159 L CA 2.007 56.984 54.840 0.228 0.000 0.745 159 L CB -0.567 41.798 42.059 0.510 0.000 0.892 159 L HN 0.119 nan 8.230 nan 0.000 0.431 160 K N -0.289 119.850 120.400 -0.434 0.000 2.057 160 K HA -0.070 4.250 4.320 0.001 0.000 0.206 160 K C 1.794 178.206 176.600 -0.313 0.000 1.050 160 K CA 1.140 56.908 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 0.405 nan 8.250 nan 0.000 0.439 161 G N 0.828 109.497 108.800 -0.218 0.000 2.672 161 G HA2 -0.192 3.769 3.960 0.001 0.000 0.200 161 G HA3 -0.192 3.769 3.960 0.001 0.000 0.200 161 G C 1.077 175.894 174.900 -0.138 0.000 1.819 161 G CA 0.370 45.386 45.100 -0.139 0.000 0.902 161 G HN 0.285 nan 8.290 nan 0.000 0.512 162 E N -0.713 119.380 120.200 -0.180 0.000 2.086 162 E HA -0.294 4.057 4.350 0.001 0.000 0.205 162 E C 2.433 178.892 176.600 -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 0.001 0.000 0.276 163 c C 2.858 176.995 174.090 0.078 0.000 1.215 163 c CA 2.067 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 4.298 4.350 0.001 0.000 0.267 164 T C 2.101 176.907 174.700 0.177 0.000 1.039 164 T CA 2.150 64.385 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 0.849 nan 8.240 nan 0.000 0.444 165 E N 2.354 122.600 120.200 0.076 0.000 2.058 165 E HA -0.238 4.112 4.350 0.001 0.000 0.194 165 E C 2.118 178.753 176.600 0.059 0.000 0.997 165 E CA 1.543 57.969 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 0.633 nan 8.360 nan 0.000 0.450 166 R N -1.250 119.308 120.500 0.096 0.000 2.091 166 R HA -0.052 4.288 4.340 0.001 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 -0.581 29.848 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 0.001 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 -0.701 38.339 39.000 0.066 0.000 0.974 167 F HN -0.138 nan 8.300 nan 0.000 0.473 168 L N 0.276 121.266 121.223 -0.388 0.000 2.034 168 L HA -0.320 4.020 4.340 0.001 0.000 0.217 168 L C 2.677 179.327 176.870 -0.366 0.000 1.077 168 L CA 2.029 56.584 54.840 -0.476 0.000 0.769 168 L CB -0.838 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 4.169 4.340 0.001 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 -1.210 29.045 30.300 -0.075 0.000 0.865 169 R HN 0.381 nan 8.270 nan 0.000 0.447 170 C N -0.497 118.682 119.300 -0.202 0.000 2.466 170 C HA 0.078 4.538 4.460 0.001 0.000 0.278 170 C C 2.427 177.228 174.990 -0.314 0.000 1.288 170 C CA 0.512 59.437 59.018 -0.155 0.000 1.722 170 C CB -1.112 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 1.107 122.029 121.223 -0.502 0.000 2.083 171 L HA -0.099 4.242 4.340 0.001 0.000 0.209 171 L C 2.204 178.849 176.870 -0.376 0.000 1.083 171 L CA 2.071 56.602 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 -0.412 119.807 120.400 -0.302 0.000 2.104 172 D HA -0.222 4.418 4.640 0.001 0.000 0.194 172 D C 2.078 178.267 176.300 -0.186 0.000 0.994 172 D CA 1.582 55.460 54.000 -0.203 0.000 0.830 172 D CB 0.040 40.747 40.800 -0.155 0.000 0.959 172 D HN 0.411 nan 8.370 nan 0.000 0.452 173 L N -0.822 120.296 121.223 -0.175 0.000 2.554 173 L HA 0.112 4.453 4.340 0.001 0.000 0.226 173 L C 1.876 178.596 176.870 -0.251 0.000 1.137 173 L CA 0.748 55.531 54.840 -0.094 0.000 0.863 173 L CB 0.414 42.527 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 -0.649 0.000 4.000 174 G HA2 0.063 4.023 3.960 0.001 0.000 0.260 174 G HA3 0.063 4.023 3.960 0.001 0.000 0.260 174 G C 1.404 175.875 174.900 -0.716 0.000 1.047 174 G CA 0.463 44.886 45.100 -1.129 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 -0.162 4.159 4.320 0.001 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 0.342 120.424 120.200 -0.197 0.000 2.086 176 E HA -0.232 4.118 4.350 0.001 0.000 0.200 176 E C 2.302 178.827 176.600 -0.125 0.000 1.012 176 E CA 2.901 59.224 56.400 -0.128 0.000 0.812 176 E CB -1.420 28.217 29.700 -0.105 0.000 0.743 176 E HN 1.011 nan 8.360 nan 0.000 0.453 177 T N -2.624 111.804 114.554 -0.211 0.000 3.040 177 T HA 0.259 4.609 4.350 0.001 0.000 0.252 177 T C 2.153 176.741 174.700 -0.187 0.000 1.064 177 T CA 0.688 62.677 62.100 -0.186 0.000 1.110 177 T CB 0.021 68.792 68.868 -0.162 0.000 0.921 177 T HN 0.258 nan 8.240 nan 0.000 0.480 178 L N 0.028 121.121 121.223 -0.216 0.000 2.156 178 L HA 0.323 4.663 4.340 0.001 0.000 0.208 178 L C 1.689 178.648 176.870 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 -0.225 0.000 0.914 178 L HN 0.298 nan 8.230 nan 0.000 0.439 179 L N -0.489 120.784 121.223 0.083 0.000 2.769 179 L HA 0.146 4.486 4.340 0.001 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 41.888 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 0.332 4.673 4.340 0.001 0.000 0.277 180 R C -0.081 176.432 176.300 0.355 0.000 1.102 180 R CA 0.029 56.255 56.100 0.211 0.000 1.207 180 R CB 0.414 30.784 30.300 0.116 0.000 1.139 180 R HN 0.096 nan 8.270 nan 0.000 0.557 181 S N 0.422 116.297 115.700 0.291 0.000 2.775 181 S HA 0.240 4.711 4.470 0.001 0.000 0.277 181 S C -1.597 173.196 174.600 0.321 0.000 1.156 181 S CA -1.111 57.282 58.200 0.323 0.000 1.081 181 S CB 1.331 64.652 63.200 0.201 0.000 1.054 181 S HN 0.589 nan 8.310 nan 0.000 0.482 182 D N 2.911 123.559 120.400 0.414 0.000 2.349 182 D HA 0.590 5.230 4.640 0.001 0.000 0.232 182 D C 0.342 176.812 176.300 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 3.759 126.697 122.820 0.197 0.000 2.386 183 A HA 0.490 4.810 4.320 0.001 0.000 0.248 183 A C -2.221 175.399 177.584 0.059 0.000 1.082 183 A CA -0.945 51.158 52.037 0.110 0.000 0.789 183 A CB -0.056 19.017 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 -0.616 176.731 177.300 0.078 0.000 1.216 184 P CA -0.057 63.071 63.100 0.046 0.000 0.776 184 P CB 0.492 32.106 31.700 -0.142 0.000 0.881 185 R N 1.559 122.137 120.500 0.130 0.000 2.207 185 R HA 0.431 4.771 4.340 0.001 0.000 0.334 185 R C 0.260 176.641 176.300 0.135 0.000 1.013 185 R CA -0.196 55.979 56.100 0.124 0.000 0.858 185 R CB 0.564 30.944 30.300 0.133 0.000 1.094 185 R HN 0.545 nan 8.270 nan 0.000 0.457 186 T N 0.422 115.039 114.554 0.107 0.000 2.950 186 T HA 0.581 4.931 4.350 0.001 0.000 0.288 186 T C -0.390 174.406 174.700 0.160 0.000 1.035 186 T CA -0.779 61.364 62.100 0.072 0.000 1.028 186 T CB 1.863 70.731 68.868 0.001 0.000 1.109 186 T HN 0.827 nan 8.240 nan 0.000 0.514 187 H N -2.198 116.973 119.070 0.168 0.000 2.921 187 H HA 0.553 5.110 4.556 0.001 0.000 0.287 187 H C -2.243 173.234 175.328 0.249 0.000 1.434 187 H CA -0.972 55.189 56.048 0.188 0.000 1.178 187 H CB 0.718 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 1.165 121.389 119.914 0.518 0.000 2.864 188 V HA 0.582 4.702 4.120 0.001 0.000 0.314 188 V C 0.035 176.404 176.094 0.458 0.000 1.073 188 V CA -0.171 62.398 62.300 0.450 0.000 0.956 188 V CB 1.822 33.887 31.823 0.403 0.000 1.023 188 V HN 1.024 nan 8.190 nan 0.000 0.435 189 T N -1.334 113.364 114.554 0.239 0.000 2.916 189 T HA 0.719 5.069 4.350 0.001 0.000 0.298 189 T C -0.563 173.906 174.700 -0.384 0.000 1.031 189 T CA -0.245 61.851 62.100 -0.007 0.000 0.993 189 T CB 1.095 70.105 68.868 0.237 0.000 1.045 189 T HN 1.216 nan 8.240 nan 0.000 0.454 190 H N -0.101 118.507 119.070 -0.770 0.000 2.556 190 H HA 0.878 5.434 4.556 0.001 0.000 0.310 190 H C 0.099 175.228 175.328 -0.332 0.000 1.057 190 H CA -0.549 55.023 56.048 -0.793 0.000 1.264 190 H CB 0.348 29.298 29.762 -1.353 0.000 1.404 190 H HN 1.178 nan 8.280 nan 0.000 0.462 191 K N 1.850 122.111 120.400 -0.233 0.000 2.259 191 K HA 0.796 5.116 4.320 0.001 0.000 0.249 191 K C -0.453 176.082 176.600 -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 0.844 nan 8.250 nan 0.000 0.428 192 V N 1.859 121.734 119.914 -0.065 0.000 2.612 192 V HA 0.498 4.619 4.120 0.001 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 -1.017 113.408 114.554 -0.215 0.000 2.906 199 T HA 0.852 5.202 4.350 0.001 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 0.762 69.542 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 5.261 4.340 0.001 0.000 0.285 200 L C 0.378 177.167 176.870 -0.135 0.000 1.049 200 L CA -1.193 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 2.668 123.222 120.500 0.091 0.000 2.437 201 R HA 0.648 4.988 4.340 0.001 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 1.486 31.837 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 5.093 4.570 0.001 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 -0.695 41.585 42.510 -0.383 0.000 2.284 202 c HN 0.863 nan 8.230 nan 0.000 0.499 203 W N 4.368 125.583 121.300 -0.142 0.000 2.520 203 W HA 0.618 5.279 4.660 0.001 0.000 0.323 203 W C -0.024 176.397 176.519 -0.164 0.000 1.062 203 W CA -0.480 56.758 57.345 -0.179 0.000 1.215 203 W CB 1.510 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 4.775 127.768 122.820 0.287 0.000 2.332 204 A HA 0.840 5.160 4.320 0.001 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 19.489 19.000 0.052 0.000 1.174 204 A HN 0.667 nan 8.150 nan 0.000 0.467 205 L N 1.307 122.750 121.223 0.366 0.000 2.354 205 L HA 0.765 5.105 4.340 0.001 0.000 0.264 205 L C 1.179 178.198 176.870 0.249 0.000 1.008 205 L CA -0.507 54.519 54.840 0.309 0.000 0.819 205 L CB 1.907 44.079 42.059 0.187 0.000 1.339 205 L HN 1.171 nan 8.230 nan 0.000 0.420 206 G N 1.628 110.494 108.800 0.110 0.000 2.225 206 G HA2 -0.305 3.655 3.960 0.001 0.000 0.267 206 G HA3 -0.305 3.655 3.960 0.001 0.000 0.267 206 G C -0.231 174.745 174.900 0.126 0.000 1.024 206 G CA 0.684 45.816 45.100 0.054 0.000 0.784 206 G HN 0.608 nan 8.290 nan 0.000 0.507 207 F N -1.376 118.641 119.950 0.111 0.000 2.399 207 F HA 0.844 5.371 4.527 0.001 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 1.164 40.009 39.000 -0.258 0.000 1.209 207 F HN 0.195 nan 8.300 nan 0.000 0.502 208 Y N 2.525 123.091 120.300 0.443 0.000 2.436 208 Y HA 0.498 5.049 4.550 0.001 0.000 0.327 208 Y C -3.028 173.208 175.900 0.560 0.000 1.138 208 Y CA -2.513 55.887 58.100 0.501 0.000 1.042 208 Y CB 2.214 40.859 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 0.872 63.668 63.100 -0.507 0.000 0.795 209 P CB 0.737 32.259 31.700 -0.297 0.000 1.064 210 A N -0.646 122.057 122.820 -0.195 0.000 2.169 210 A HA -0.010 4.311 4.320 0.001 0.000 0.212 210 A C 0.355 177.982 177.584 0.070 0.000 1.153 210 A CA 0.690 52.520 52.037 -0.344 0.000 0.756 210 A CB -0.828 17.387 19.000 -1.308 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 4.988 4.640 0.001 0.000 0.260 211 D C -0.457 175.883 176.300 0.067 0.000 1.252 211 D CA 0.718 54.721 54.000 0.005 0.000 0.895 211 D CB 1.086 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 0.001 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 5.317 119.838 114.554 -0.056 0.000 2.937 213 T HA 0.526 4.876 4.350 0.001 0.000 0.297 213 T C -0.980 173.704 174.700 -0.027 0.000 0.991 213 T CA -0.354 61.745 62.100 -0.002 0.000 0.990 213 T CB 1.137 70.062 68.868 0.095 0.000 0.991 213 T HN 0.276 nan 8.240 nan 0.000 0.440 214 L N 4.151 125.332 121.223 -0.070 0.000 2.372 214 L HA 0.695 5.035 4.340 0.001 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 1.777 43.725 42.059 -0.184 0.000 1.236 214 L HN 0.777 nan 8.230 nan 0.000 0.410 215 T N -2.263 112.210 114.554 -0.135 0.000 2.903 215 T HA 0.606 4.956 4.350 0.001 0.000 0.299 215 T C -1.074 173.556 174.700 -0.118 0.000 1.093 215 T CA -0.752 61.330 62.100 -0.031 0.000 1.002 215 T CB 1.603 70.531 68.868 0.100 0.000 1.127 215 T HN 0.329 nan 8.240 nan 0.000 0.488 216 W N 0.657 122.007 121.300 0.084 0.000 2.576 216 W HA 0.736 5.396 4.660 0.000 0.000 0.360 216 W C 0.008 176.627 176.519 0.167 0.000 1.109 216 W CA -0.813 56.596 57.345 0.106 0.000 1.237 216 W CB 1.710 31.277 29.460 0.179 0.000 1.369 216 W HN 0.559 nan 8.180 nan 0.000 0.609 217 K N 0.960 121.620 120.400 0.434 0.000 2.588 217 K HA 0.518 4.838 4.320 0.001 0.000 0.250 217 K C -0.486 176.068 176.600 -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 2.489 122.776 120.500 -0.355 0.000 2.242 218 R HA 0.123 4.463 4.340 0.001 0.000 0.334 218 R C -0.187 175.902 176.300 -0.351 0.000 1.071 218 R CA 0.008 55.592 56.100 -0.860 0.000 0.922 218 R CB -0.787 28.919 30.300 -0.990 0.000 1.023 218 R HN 0.816 nan 8.270 nan 0.000 0.458 219 D N 2.553 122.797 120.400 -0.260 0.000 2.927 219 D HA -0.175 4.465 4.640 0.001 0.000 0.236 219 D C 1.107 177.383 176.300 -0.039 0.000 1.163 219 D CA 1.867 55.806 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 1.533 nan 8.370 nan 0.000 0.413 220 G N -0.531 108.279 108.800 0.017 0.000 2.280 220 G HA2 -0.264 3.697 3.960 0.001 0.000 0.282 220 G HA3 -0.264 3.697 3.960 0.001 0.000 0.282 220 G C 0.480 175.403 174.900 0.039 0.000 1.000 220 G CA 1.546 46.682 45.100 0.059 0.000 0.751 220 G HN 0.959 nan 8.290 nan 0.000 0.515 221 K N 0.079 120.495 120.400 0.026 0.000 2.206 221 K HA 0.643 4.963 4.320 0.001 0.000 0.264 221 K C 0.325 176.975 176.600 0.084 0.000 0.967 221 K CA -0.749 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 2.624 121.370 118.700 0.076 0.000 2.355 222 N HA -0.070 4.670 4.740 0.001 0.000 0.282 222 N C -0.708 174.883 175.510 0.136 0.000 1.374 222 N CA 0.533 53.641 53.050 0.098 0.000 0.929 222 N CB -0.223 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 0.001 0.000 0.278 223 H C 0.539 175.925 175.328 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 0.001 0.000 0.278 224 T C 1.249 175.748 174.700 -0.334 0.000 0.981 224 T CA 0.741 62.705 62.100 -0.226 0.000 0.973 224 T CB 0.289 69.095 68.868 -0.103 0.000 1.092 224 T HN 0.883 nan 8.240 nan 0.000 0.543 225 Q N -1.662 118.023 119.800 -0.191 0.000 2.725 225 Q HA -0.313 4.027 4.340 0.001 0.000 0.193 225 Q C 1.838 177.754 176.000 -0.141 0.000 2.847 225 Q CA 2.909 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 0.001 0.000 0.240 226 D C 1.138 177.412 176.300 -0.045 0.000 1.062 226 D CA 3.401 57.367 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 -0.852 118.699 119.600 -0.081 0.000 2.872 227 M HA 0.792 5.273 4.480 0.001 0.000 0.290 227 M C -0.057 176.200 176.300 -0.071 0.000 1.180 227 M CA -0.692 54.571 55.300 -0.063 0.000 0.839 227 M CB 1.219 33.826 32.600 0.010 0.000 1.667 227 M HN 0.190 nan 8.290 nan 0.000 0.512 228 E N 0.298 120.452 120.200 -0.077 0.000 2.234 228 E HA 0.768 5.119 4.350 0.001 0.000 0.266 228 E C -1.909 174.576 176.600 -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 3.959 125.049 121.223 -0.222 0.000 2.457 229 L HA 0.457 4.798 4.340 0.001 0.000 0.252 229 L C -2.187 174.474 176.870 -0.347 0.000 1.132 229 L CA -1.265 53.412 54.840 -0.272 0.000 0.938 229 L CB -0.171 41.792 42.059 -0.159 0.000 1.246 229 L HN 0.531 nan 8.230 nan 0.000 0.476 230 P HA 0.298 nan 4.420 nan 0.000 0.313 230 P C -0.698 176.396 177.300 -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 31.213 31.700 -1.595 0.000 1.599 231 D N -1.682 118.590 120.400 -0.214 0.000 2.896 231 D HA 0.150 4.791 4.640 0.001 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 1.266 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 4.378 4.350 0.001 0.000 0.290 232 T C 0.637 175.471 174.700 0.224 0.000 1.025 232 T CA 0.437 62.655 62.100 0.197 0.000 1.146 232 T CB 0.209 69.154 68.868 0.129 0.000 1.024 232 T HN 0.346 nan 8.240 nan 0.000 0.519 233 R N 3.371 124.049 120.500 0.297 0.000 2.795 233 R HA 0.599 4.939 4.340 0.001 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 1.525 31.973 30.300 0.246 0.000 1.202 233 R HN 0.273 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 3.309 126.022 122.820 -0.178 0.000 2.014 235 A HA 0.201 4.522 4.320 0.001 0.000 0.218 235 A C 1.717 179.240 177.584 -0.102 0.000 1.163 235 A CA 1.724 53.692 52.037 -0.115 0.000 0.652 235 A CB -1.274 17.646 19.000 -0.134 0.000 0.808 235 A HN 0.712 nan 8.150 nan 0.000 0.449 236 G N -0.276 108.446 108.800 -0.131 0.000 2.278 236 G HA2 -0.275 3.685 3.960 0.001 0.000 0.210 236 G HA3 -0.275 3.685 3.960 0.001 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 0.049 120.380 120.400 -0.116 0.000 2.349 237 D HA 0.447 5.088 4.640 0.001 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 -0.047 40.708 40.800 -0.076 0.000 0.933 237 D HN 1.649 nan 8.370 nan 0.000 0.513 238 G N -0.513 108.175 108.800 -0.186 0.000 2.192 238 G HA2 -0.167 3.794 3.960 0.001 0.000 0.193 238 G HA3 -0.167 3.794 3.960 0.001 0.000 0.193 238 G C 0.407 175.133 174.900 -0.291 0.000 0.999 238 G CA 0.159 45.144 45.100 -0.192 0.000 0.659 238 G HN 0.763 nan 8.290 nan 0.000 0.503 239 T N -1.612 112.702 114.554 -0.400 0.000 2.841 239 T HA 0.872 5.222 4.350 0.001 0.000 0.276 239 T C -0.198 173.948 174.700 -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 -0.576 119.113 119.950 -0.435 0.000 2.679 240 F HA 0.703 5.230 4.527 0.001 0.000 0.341 240 F C 0.215 175.642 175.800 -0.622 0.000 1.095 240 F CA -1.093 56.564 58.000 -0.572 0.000 1.004 240 F CB 1.957 40.531 39.000 -0.710 0.000 1.388 240 F HN 0.557 nan 8.300 nan 0.000 0.505 241 Q N 0.520 120.323 119.800 0.005 0.000 2.421 241 Q HA 0.638 4.979 4.340 0.001 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 1.019 121.815 120.400 0.660 0.000 2.598 242 K HA 0.494 4.814 4.320 0.001 0.000 0.271 242 K C -2.209 174.650 176.600 0.431 0.000 0.947 242 K CA -0.590 56.011 56.287 0.522 0.000 0.854 242 K CB 1.719 34.458 32.500 0.397 0.000 1.401 242 K HN 0.685 nan 8.250 nan 0.000 0.415 243 W N 1.505 122.719 121.300 -0.144 0.000 3.062 243 W HA 0.819 5.480 4.660 0.001 0.000 0.336 243 W C -2.112 174.208 176.519 -0.331 0.000 1.224 243 W CA -0.690 56.331 57.345 -0.539 0.000 1.159 243 W CB 1.193 29.691 29.460 -1.603 0.000 1.454 243 W HN 0.674 nan 8.180 nan 0.000 0.569 244 A N 1.694 124.340 122.820 -0.290 0.000 2.547 244 A HA 0.937 5.258 4.320 0.001 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 1.893 nan 8.150 nan 0.000 0.400 245 A N 0.511 123.424 122.820 0.155 0.000 2.532 245 A HA 0.967 5.287 4.320 0.001 0.000 0.290 245 A C -0.480 176.949 177.584 -0.258 0.000 1.143 245 A CA -0.076 51.991 52.037 0.050 0.000 0.728 245 A CB 1.308 20.336 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 3.181 246 V HA 0.888 5.009 4.120 0.001 0.000 0.308 246 V C -0.542 175.279 176.094 -0.454 0.000 1.214 246 V CA -0.636 61.349 62.300 -0.525 0.000 1.053 246 V CB 1.221 32.591 31.823 -0.754 0.000 1.069 246 V HN 1.604 nan 8.190 nan 0.000 0.441 247 V N -0.650 119.053 119.914 -0.351 0.000 2.409 247 V HA 0.946 5.066 4.120 0.001 0.000 0.291 247 V C -0.492 175.369 176.094 -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 0.884 nan 8.190 nan 0.000 0.430 248 V N 4.740 124.397 119.914 -0.428 0.000 2.760 248 V HA 0.485 4.605 4.120 0.001 0.000 0.309 248 V C -2.595 173.356 176.094 -0.239 0.000 1.077 248 V CA -2.055 59.970 62.300 -0.459 0.000 0.910 248 V CB 2.431 33.753 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 0.172 177.441 177.300 -0.051 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 2.586 122.510 119.950 -0.043 0.000 2.322 250 F HA 0.204 4.731 4.527 0.001 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 -1.551 37.441 39.000 -0.012 0.000 0.867 250 F HN 0.847 nan 8.300 nan 0.000 0.518 251 G N 0.477 109.292 108.800 0.026 0.000 2.498 251 G HA2 -0.288 3.672 3.960 0.001 0.000 0.229 251 G HA3 -0.288 3.672 3.960 0.001 0.000 0.229 251 G C 0.731 175.666 174.900 0.058 0.000 1.156 251 G CA 0.355 45.486 45.100 0.052 0.000 0.680 251 G HN 1.385 nan 8.290 nan 0.000 0.512 252 E N 2.029 122.252 120.200 0.039 0.000 2.888 252 E HA 0.104 4.454 4.350 0.001 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 -0.103 4.248 4.350 0.001 0.000 0.191 253 E C 1.920 178.659 176.600 0.232 0.000 0.979 253 E CA 0.450 56.920 56.400 0.117 0.000 0.822 253 E CB -0.145 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 0.730 122.082 121.223 0.216 0.000 2.588 254 L HA -0.275 4.065 4.340 0.001 0.000 0.229 254 L C 2.546 179.527 176.870 0.186 0.000 1.158 254 L CA 1.208 56.169 54.840 0.202 0.000 0.803 254 L CB -1.175 40.964 42.059 0.133 0.000 0.926 254 L HN 0.217 nan 8.230 nan 0.000 0.450 255 R N -0.813 119.814 120.500 0.212 0.000 2.319 255 R HA 0.074 4.414 4.340 0.001 0.000 0.204 255 R C -0.362 175.893 176.300 -0.075 0.000 0.954 255 R CA 0.529 56.672 56.100 0.071 0.000 1.066 255 R CB -0.850 29.467 30.300 0.029 0.000 0.991 255 R HN 0.279 nan 8.270 nan 0.000 0.486 256 Y N -0.340 120.011 120.300 0.084 0.000 2.391 256 Y HA 0.518 5.068 4.550 0.001 0.000 0.341 256 Y C 0.298 176.379 175.900 0.303 0.000 0.965 256 Y CA -1.097 57.101 58.100 0.162 0.000 1.067 256 Y CB 2.572 41.061 38.460 0.048 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 4.959 4.350 0.001 0.000 0.298 257 T C -0.620 173.906 174.700 -0.290 0.000 1.031 257 T CA -0.923 61.237 62.100 0.099 0.000 0.993 257 T CB 0.600 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 2.758 120.912 118.600 -0.743 0.000 2.355 258 c HA 0.762 5.333 4.570 0.001 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 -0.252 41.118 42.510 -1.900 0.000 2.300 258 c HN 0.977 nan 8.230 nan 0.000 0.515 259 H N 2.325 121.180 119.070 -0.357 0.000 2.476 259 H HA 0.566 5.122 4.556 0.001 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 1.688 31.328 29.762 -0.205 0.000 1.432 259 H HN 0.654 nan 8.280 nan 0.000 0.477 260 V N 5.078 124.750 119.914 -0.403 0.000 2.435 260 V HA 0.189 4.309 4.120 0.001 0.000 0.290 260 V C 0.075 175.872 176.094 -0.495 0.000 1.030 260 V CA -0.667 61.413 62.300 -0.366 0.000 0.881 260 V CB 1.309 32.984 31.823 -0.246 0.000 0.983 260 V HN 0.746 nan 8.190 nan 0.000 0.445 261 H N 4.456 123.491 119.070 -0.058 0.000 2.609 261 H HA 0.589 5.146 4.556 0.001 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 1.994 31.727 29.762 -0.048 0.000 1.529 261 H HN 0.796 nan 8.280 nan 0.000 0.519 262 H N 2.214 121.280 119.070 -0.008 0.000 3.129 262 H HA -0.009 4.548 4.556 0.001 0.000 0.342 262 H C 0.722 176.047 175.328 -0.005 0.000 1.092 262 H CA -0.198 55.820 56.048 -0.050 0.000 1.310 262 H CB 1.675 31.349 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 0.001 0.000 0.216 263 E C 1.130 177.673 176.600 -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 0.136 109.031 108.800 0.159 0.000 3.314 264 G HA2 0.250 4.210 3.960 0.001 0.000 0.238 264 G HA3 0.250 4.210 3.960 0.001 0.000 0.238 264 G C 0.070 175.096 174.900 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 -0.412 120.909 121.223 0.162 0.000 2.334 265 L HA 0.359 4.699 4.340 0.001 0.000 0.273 265 L C -1.225 175.683 176.870 0.063 0.000 1.013 265 L CA -1.974 52.927 54.840 0.102 0.000 0.816 265 L CB 2.370 44.481 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 0.256 177.574 177.300 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 -2.787 106.032 108.800 0.033 0.000 2.489 267 G HA2 0.424 4.385 3.960 0.001 0.000 0.305 267 G HA3 0.424 4.385 3.960 0.001 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 0.464 nan 4.420 nan 0.000 0.268 268 P C -0.881 176.388 177.300 -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 32.448 31.700 0.053 0.000 0.875 269 L N 2.036 123.186 121.223 -0.122 0.000 2.365 269 L HA 0.512 4.852 4.340 0.001 0.000 0.273 269 L C -0.323 176.500 176.870 -0.078 0.000 1.000 269 L CA 0.072 54.867 54.840 -0.076 0.000 0.819 269 L CB 1.772 43.782 42.059 -0.082 0.000 1.284 269 L HN 0.295 nan 8.230 nan 0.000 0.418 270 T N 4.680 119.217 114.554 -0.028 0.000 2.841 270 T HA 0.808 5.159 4.350 0.001 0.000 0.283 270 T C -0.991 173.664 174.700 -0.074 0.000 1.000 270 T CA -0.354 61.721 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 0.230 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 0.001 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 0.434 120.907 120.400 0.121 0.000 2.480 272 K HA 0.436 4.756 4.320 0.001 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 1.362 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 2.731 124.132 121.300 0.168 0.000 2.591 273 W HA 0.348 5.009 4.660 0.001 0.000 0.330 273 W C 0.624 177.202 176.519 0.097 0.000 1.435 273 W CA 0.021 57.449 57.345 0.139 0.000 1.350 273 W CB 0.077 29.606 29.460 0.114 0.000 1.434 273 W HN 1.031 nan 8.180 nan 0.000 0.553 274 G N 0.000 108.811 108.800 0.018 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.001 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