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 2g4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.123 176.094 0.049 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 V N 3.215 123.161 119.914 0.054 0.000 2.481 2 V HA 0.735 5.056 4.120 0.336 0.000 0.286 2 V C 1.266 177.393 176.094 0.056 0.000 1.042 2 V CA 0.861 63.193 62.300 0.052 0.000 0.928 2 V CB 1.198 33.052 31.823 0.050 0.000 0.986 2 V HN 1.646 nan 8.190 nan 0.000 0.462 3 G N 3.480 112.313 108.800 0.054 0.000 2.176 3 G HA2 -0.140 4.022 3.960 0.336 0.000 0.252 3 G HA3 -0.140 4.022 3.960 0.336 0.000 0.252 3 G C 0.445 175.391 174.900 0.076 0.000 1.024 3 G CA 0.083 45.220 45.100 0.061 0.000 0.755 3 G HN 1.314 nan 8.290 nan 0.000 0.507 4 G N -1.128 107.714 108.800 0.071 0.000 2.537 4 G HA2 0.895 5.057 3.960 0.336 0.000 0.297 4 G HA3 0.895 5.057 3.960 0.336 0.000 0.297 4 G C 0.190 175.137 174.900 0.079 0.000 1.310 4 G CA 0.539 45.689 45.100 0.083 0.000 1.027 4 G HN 1.379 nan 8.290 nan 0.000 0.505 5 T N -2.652 111.954 114.554 0.087 0.000 2.906 5 T HA 0.535 5.086 4.350 0.336 0.000 0.295 5 T C -0.496 174.242 174.700 0.062 0.000 1.075 5 T CA -0.751 61.394 62.100 0.075 0.000 1.005 5 T CB 2.248 71.170 68.868 0.090 0.000 1.136 5 T HN 0.563 nan 8.240 nan 0.000 0.498 6 E N 0.923 121.158 120.200 0.059 0.000 2.366 6 E HA 0.428 4.980 4.350 0.336 0.000 0.266 6 E C 0.305 176.964 176.600 0.099 0.000 1.015 6 E CA -0.668 55.773 56.400 0.069 0.000 0.906 6 E CB 0.478 30.232 29.700 0.090 0.000 0.979 6 E HN 0.870 nan 8.360 nan 0.000 0.443 7 A N 5.229 128.128 122.820 0.131 0.000 2.511 7 A HA 0.016 4.537 4.320 0.336 0.000 0.242 7 A C 0.092 177.763 177.584 0.146 0.000 1.069 7 A CA -0.396 51.745 52.037 0.175 0.000 0.763 7 A CB 0.389 19.559 19.000 0.284 0.000 1.001 7 A HN 0.672 nan 8.150 nan 0.000 0.498 8 Q N 1.239 121.030 119.800 -0.015 0.000 2.361 8 Q HA 0.004 4.546 4.340 0.336 0.000 0.276 8 Q C 1.223 177.139 176.000 -0.140 0.000 1.022 8 Q CA 0.138 55.877 55.803 -0.106 0.000 0.898 8 Q CB 0.386 29.024 28.738 -0.167 0.000 1.246 8 Q HN 0.853 nan 8.270 nan 0.000 0.410 9 R N 2.176 122.524 120.500 -0.253 0.000 2.139 9 R HA -0.205 4.337 4.340 0.336 0.000 0.243 9 R C 0.652 176.962 176.300 0.017 0.000 1.145 9 R CA 1.922 57.875 56.100 -0.245 0.000 0.976 9 R CB 0.217 30.397 30.300 -0.200 0.000 0.866 9 R HN 0.671 nan 8.270 nan 0.000 0.449 10 N N -1.534 117.115 118.700 -0.085 0.000 2.234 10 N HA 0.057 4.999 4.740 0.336 0.000 0.227 10 N C 0.435 175.764 175.510 -0.300 0.000 1.151 10 N CA -0.097 52.855 53.050 -0.163 0.000 0.865 10 N CB 0.716 39.042 38.487 -0.267 0.000 1.066 10 N HN -0.113 nan 8.380 nan 0.000 0.515 11 S N -0.459 114.977 115.700 -0.439 0.000 2.387 11 S HA 0.050 4.721 4.470 0.336 0.000 0.226 11 S C -0.268 173.711 174.600 -1.036 0.000 1.026 11 S CA 0.637 58.276 58.200 -0.935 0.000 0.972 11 S CB -0.169 62.184 63.200 -1.411 0.000 0.814 11 S HN 0.628 nan 8.310 nan 0.000 0.477 12 W N 1.639 122.819 121.300 -0.198 0.000 1.683 12 W HA 0.372 5.237 4.660 0.341 0.000 0.295 12 W C -2.255 174.235 176.519 -0.048 0.000 0.865 12 W CA -1.531 55.684 57.345 -0.217 0.000 2.079 12 W CB 0.486 29.778 29.460 -0.279 0.000 2.263 12 W HN 0.082 nan 8.180 nan 0.000 0.427 13 P HA -0.152 nan 4.420 nan 0.000 0.230 13 P C 1.457 178.850 177.300 0.155 0.000 1.158 13 P CA 1.437 64.606 63.100 0.116 0.000 0.769 13 P CB 0.214 31.929 31.700 0.025 0.000 0.807 14 S N -1.918 113.897 115.700 0.191 0.000 2.558 14 S HA -0.009 4.663 4.470 0.336 0.000 0.217 14 S C 1.093 175.819 174.600 0.210 0.000 0.975 14 S CA -0.283 58.030 58.200 0.189 0.000 0.912 14 S CB -0.727 62.590 63.200 0.196 0.000 0.776 14 S HN 0.063 nan 8.310 nan 0.000 0.526 15 Q N 1.889 121.839 119.800 0.251 0.000 2.311 15 Q HA 0.477 5.018 4.340 0.336 0.000 0.272 15 Q C -0.411 175.758 176.000 0.282 0.000 1.012 15 Q CA -0.270 55.679 55.803 0.243 0.000 0.891 15 Q CB 0.390 29.245 28.738 0.196 0.000 1.201 15 Q HN 0.606 nan 8.270 nan 0.000 0.391 16 I N -0.197 120.545 120.570 0.287 0.000 2.957 16 I HA 0.667 5.038 4.170 0.336 0.000 0.310 16 I C -0.761 175.594 176.117 0.396 0.000 1.063 16 I CA -0.785 60.683 61.300 0.281 0.000 1.033 16 I CB 2.372 40.458 38.000 0.144 0.000 1.230 16 I HN 0.451 nan 8.210 nan 0.000 0.447 17 S N 3.687 119.522 115.700 0.224 0.000 2.433 17 S HA 0.662 5.333 4.470 0.336 0.000 0.310 17 S C -0.852 173.764 174.600 0.027 0.000 1.097 17 S CA -0.562 57.710 58.200 0.120 0.000 1.103 17 S CB 0.429 63.483 63.200 -0.244 0.000 0.992 17 S HN 0.733 nan 8.310 nan 0.000 0.469 18 L N 6.042 127.256 121.223 -0.015 0.000 2.264 18 L HA 0.542 5.084 4.340 0.336 0.000 0.289 18 L C -0.425 176.460 176.870 0.025 0.000 1.044 18 L CA 0.456 55.297 54.840 0.003 0.000 0.807 18 L CB 0.965 43.008 42.059 -0.028 0.000 1.192 18 L HN 0.743 nan 8.230 nan 0.000 0.425 19 Q N 4.284 124.184 119.800 0.166 0.000 2.399 19 Q HA 0.496 5.038 4.340 0.336 0.000 0.276 19 Q C -1.669 174.611 176.000 0.467 0.000 1.098 19 Q CA -0.787 55.147 55.803 0.218 0.000 0.827 19 Q CB 2.592 31.415 28.738 0.141 0.000 1.386 19 Q HN 0.666 nan 8.270 nan 0.000 0.443 20 Y N -2.002 118.482 120.300 0.306 0.000 2.524 20 Y HA 0.700 5.441 4.550 0.319 0.000 0.344 20 Y C -0.783 175.099 175.900 -0.031 0.000 1.012 20 Y CA -1.548 56.611 58.100 0.098 0.000 1.068 20 Y CB 1.158 39.485 38.460 -0.221 0.000 1.249 20 Y HN 0.507 nan 8.280 nan 0.000 0.468 21 R N 2.019 122.306 120.500 -0.356 0.000 2.347 21 R HA 0.532 5.074 4.340 0.336 0.000 0.304 21 R C -1.142 174.921 176.300 -0.396 0.000 1.072 21 R CA 0.215 55.771 56.100 -0.907 0.000 0.980 21 R CB 0.355 30.055 30.300 -0.999 0.000 0.986 21 R HN 0.883 nan 8.270 nan 0.000 0.448 22 S N 2.988 118.435 115.700 -0.422 0.000 2.733 22 S HA 0.654 5.326 4.470 0.336 0.000 0.294 22 S C 0.385 174.859 174.600 -0.209 0.000 1.149 22 S CA -0.367 57.717 58.200 -0.193 0.000 1.034 22 S CB 1.544 64.698 63.200 -0.077 0.000 1.015 22 S HN 1.062 nan 8.310 nan 0.000 0.486 23 G N 3.276 111.979 108.800 -0.162 0.000 2.583 23 G HA2 -0.335 3.827 3.960 0.336 0.000 0.292 23 G HA3 -0.335 3.827 3.960 0.336 0.000 0.292 23 G C 0.796 175.580 174.900 -0.194 0.000 1.203 23 G CA 0.599 45.614 45.100 -0.142 0.000 0.987 23 G HN 2.135 nan 8.290 nan 0.000 0.554 24 S N 0.019 115.625 115.700 -0.156 0.000 2.614 24 S HA 0.579 5.251 4.470 0.336 0.000 0.230 24 S C 0.791 175.286 174.600 -0.176 0.000 0.952 24 S CA 0.992 59.099 58.200 -0.156 0.000 0.949 24 S CB -0.237 62.909 63.200 -0.090 0.000 0.786 24 S HN 2.041 nan 8.310 nan 0.000 0.478 25 S N -0.532 115.027 115.700 -0.236 0.000 2.841 25 S HA 0.840 5.511 4.470 0.336 0.000 0.318 25 S C -1.469 172.878 174.600 -0.422 0.000 1.127 25 S CA -1.066 57.015 58.200 -0.198 0.000 0.883 25 S CB 0.268 63.419 63.200 -0.083 0.000 1.271 25 S HN 0.488 nan 8.310 nan 0.000 0.567 26 W N -0.308 120.895 121.300 -0.161 0.000 2.819 26 W HA 0.762 5.621 4.660 0.332 0.000 0.337 26 W C -0.415 175.942 176.519 -0.270 0.000 1.077 26 W CA -0.602 56.612 57.345 -0.218 0.000 1.226 26 W CB 2.182 31.552 29.460 -0.149 0.000 1.419 26 W HN 0.964 nan 8.180 nan 0.000 0.502 27 A N 1.567 124.241 122.820 -0.244 0.000 2.343 27 A HA 0.477 4.999 4.320 0.336 0.000 0.316 27 A C -1.343 176.136 177.584 -0.176 0.000 1.104 27 A CA -0.839 51.019 52.037 -0.299 0.000 0.768 27 A CB 0.465 19.114 19.000 -0.585 0.000 1.213 27 A HN 0.770 nan 8.150 nan 0.000 0.456 28 H N 1.312 120.327 119.070 -0.092 0.000 2.964 28 H HA 0.280 4.987 4.556 0.251 0.000 0.328 28 H C 0.996 176.394 175.328 0.117 0.000 1.030 28 H CA 1.843 57.881 56.048 -0.017 0.000 1.445 28 H CB 1.012 30.723 29.762 -0.085 0.000 1.449 28 H HN 0.594 nan 8.280 nan 0.000 0.581 29 T N 3.020 117.433 114.554 -0.235 0.000 2.964 29 T HA 0.243 4.795 4.350 0.336 0.000 0.250 29 T C -0.343 174.276 174.700 -0.136 0.000 0.982 29 T CA 0.495 62.614 62.100 0.033 0.000 0.959 29 T CB 0.188 69.270 68.868 0.357 0.000 1.141 29 T HN 0.610 nan 8.240 nan 0.000 0.494 30 c N -0.021 118.326 118.600 -0.422 0.000 3.321 30 c HA 0.778 5.550 4.570 0.336 0.000 0.329 30 c C 0.746 174.798 174.090 -0.062 0.000 1.394 30 c CA -1.042 55.202 56.329 -0.143 0.000 1.291 30 c CB 1.210 43.662 42.510 -0.097 0.000 1.606 30 c HN 0.548 nan 8.230 nan 0.000 0.463 31 G N -0.187 108.697 108.800 0.140 0.000 2.535 31 G HA2 0.759 4.920 3.960 0.336 0.000 0.303 31 G HA3 0.759 4.920 3.960 0.336 0.000 0.303 31 G C -0.255 174.702 174.900 0.095 0.000 1.237 31 G CA 0.258 45.493 45.100 0.225 0.000 0.986 31 G HN 1.421 nan 8.290 nan 0.000 0.494 32 G N -2.214 106.658 108.800 0.121 0.000 2.576 32 G HA2 0.529 4.691 3.960 0.336 0.000 0.290 32 G HA3 0.529 4.691 3.960 0.336 0.000 0.290 32 G C -1.378 173.579 174.900 0.094 0.000 1.442 32 G CA -0.397 44.744 45.100 0.069 0.000 0.792 32 G HN 0.663 nan 8.290 nan 0.000 0.491 33 T N 0.887 115.486 114.554 0.075 0.000 2.840 33 T HA 0.423 4.974 4.350 0.336 0.000 0.287 33 T C -0.464 174.294 174.700 0.098 0.000 0.991 33 T CA -0.346 61.808 62.100 0.090 0.000 0.964 33 T CB 1.523 70.427 68.868 0.060 0.000 0.954 33 T HN 0.530 nan 8.240 nan 0.000 0.438 34 L N 5.758 127.048 121.223 0.112 0.000 2.500 34 L HA 0.365 4.907 4.340 0.336 0.000 0.272 34 L C 0.903 177.836 176.870 0.106 0.000 1.149 34 L CA 0.406 55.310 54.840 0.107 0.000 0.897 34 L CB -0.105 42.014 42.059 0.101 0.000 1.178 34 L HN 0.785 nan 8.230 nan 0.000 0.473 35 I N 0.831 121.470 120.570 0.115 0.000 4.312 35 I HA 0.394 4.766 4.170 0.336 0.000 0.324 35 I C 0.491 176.666 176.117 0.098 0.000 1.298 35 I CA -0.219 61.137 61.300 0.092 0.000 1.231 35 I CB 0.061 38.098 38.000 0.062 0.000 1.152 35 I HN 0.392 nan 8.210 nan 0.000 0.421 36 R N 1.024 121.619 120.500 0.158 0.000 2.855 36 R HA 0.403 4.944 4.340 0.336 0.000 0.266 36 R C 0.172 176.556 176.300 0.139 0.000 1.034 36 R CA -0.637 55.560 56.100 0.162 0.000 0.944 36 R CB 0.888 31.351 30.300 0.272 0.000 1.219 36 R HN 0.066 nan 8.270 nan 0.000 0.474 37 Q N 0.847 120.707 119.800 0.101 0.000 2.226 37 Q HA -0.140 4.401 4.340 0.336 0.000 0.204 37 Q C 0.633 176.650 176.000 0.028 0.000 0.975 37 Q CA 1.652 57.490 55.803 0.057 0.000 0.866 37 Q CB 0.119 28.880 28.738 0.039 0.000 0.915 37 Q HN 0.428 nan 8.270 nan 0.000 0.440 38 N N -1.865 116.853 118.700 0.028 0.000 2.291 38 N HA 0.031 4.972 4.740 0.336 0.000 0.244 38 N C -1.364 173.970 175.510 -0.294 0.000 1.216 38 N CA -0.139 52.831 53.050 -0.134 0.000 0.879 38 N CB 0.035 38.402 38.487 -0.199 0.000 1.167 38 N HN 0.048 nan 8.380 nan 0.000 0.515 39 W N 0.202 121.493 121.300 -0.015 0.000 2.957 39 W HA 0.606 5.461 4.660 0.325 0.000 0.336 39 W C -0.912 175.600 176.519 -0.013 0.000 1.087 39 W CA -0.756 56.575 57.345 -0.023 0.000 1.235 39 W CB 1.953 31.391 29.460 -0.038 0.000 1.399 39 W HN -0.321 nan 8.180 nan 0.000 0.480 40 V N 4.503 124.564 119.914 0.246 0.000 2.555 40 V HA 0.459 4.780 4.120 0.336 0.000 0.302 40 V C -0.197 175.986 176.094 0.147 0.000 1.038 40 V CA -1.148 61.242 62.300 0.150 0.000 0.887 40 V CB 1.840 33.706 31.823 0.073 0.000 0.991 40 V HN 0.603 nan 8.190 nan 0.000 0.434 41 M N 4.100 123.759 119.600 0.098 0.000 2.180 41 M HA 0.603 5.285 4.480 0.336 0.000 0.350 41 M C -0.383 175.928 176.300 0.018 0.000 1.125 41 M CA 0.422 55.763 55.300 0.068 0.000 1.031 41 M CB 1.350 33.985 32.600 0.059 0.000 1.623 41 M HN 0.838 nan 8.290 nan 0.000 0.451 42 T N 2.701 117.240 114.554 -0.025 0.000 2.647 42 T HA 0.800 5.351 4.350 0.336 0.000 0.295 42 T C -1.533 173.061 174.700 -0.177 0.000 1.126 42 T CA -0.481 61.561 62.100 -0.097 0.000 1.040 42 T CB 1.453 70.246 68.868 -0.126 0.000 1.472 42 T HN 0.792 nan 8.240 nan 0.000 0.500 43 A N 0.631 123.286 122.820 -0.275 0.000 2.331 43 A HA 0.707 5.228 4.320 0.336 0.000 0.283 43 A C 1.520 178.783 177.584 -0.535 0.000 1.142 43 A CA 0.263 52.054 52.037 -0.410 0.000 0.812 43 A CB 0.232 18.924 19.000 -0.514 0.000 1.074 43 A HN 1.177 nan 8.150 nan 0.000 0.497 44 A N 1.458 123.868 122.820 -0.684 0.000 1.917 44 A HA -0.220 4.301 4.320 0.336 0.000 0.219 44 A C 1.852 178.971 177.584 -0.775 0.000 1.182 44 A CA 2.025 53.538 52.037 -0.873 0.000 0.633 44 A CB -1.123 16.931 19.000 -1.576 0.000 0.819 44 A HN 1.119 nan 8.150 nan 0.000 0.448 45 H N -1.778 116.849 119.070 -0.738 0.000 2.491 45 H HA -0.091 4.675 4.556 0.351 0.000 0.290 45 H C 1.922 177.201 175.328 -0.081 0.000 1.050 45 H CA 1.414 57.335 56.048 -0.212 0.000 1.309 45 H CB -0.837 28.943 29.762 0.030 0.000 1.392 45 H HN 0.427 nan 8.280 nan 0.000 0.554 46 c N 1.560 119.840 118.600 -0.533 0.000 2.432 46 c HA -0.028 4.743 4.570 0.336 0.000 0.282 46 c C 2.363 176.338 174.090 -0.191 0.000 1.388 46 c CA 0.959 57.094 56.329 -0.323 0.000 1.777 46 c CB -0.695 41.580 42.510 -0.391 0.000 1.882 46 c HN 0.690 nan 8.230 nan 0.000 0.520 47 V N -3.294 116.484 119.914 -0.226 0.000 3.085 47 V HA 0.286 4.607 4.120 0.336 0.000 0.345 47 V C 0.799 176.931 176.094 0.063 0.000 1.397 47 V CA 0.313 62.500 62.300 -0.187 0.000 1.165 47 V CB -0.520 31.048 31.823 -0.425 0.000 1.153 47 V HN 0.187 nan 8.190 nan 0.000 0.495 48 D N 1.745 122.220 120.400 0.125 0.000 2.144 48 D HA -0.043 4.798 4.640 0.336 0.000 0.200 48 D C 1.189 177.596 176.300 0.178 0.000 0.978 48 D CA 0.988 55.108 54.000 0.200 0.000 0.833 48 D CB 0.143 41.102 40.800 0.265 0.000 0.961 48 D HN 0.532 nan 8.370 nan 0.000 0.470 49 R N 1.362 121.973 120.500 0.184 0.000 2.539 49 R HA 0.113 4.655 4.340 0.336 0.000 0.275 49 R C 0.408 176.796 176.300 0.147 0.000 1.077 49 R CA -0.138 56.035 56.100 0.122 0.000 1.097 49 R CB 0.670 30.993 30.300 0.038 0.000 1.018 49 R HN -0.041 nan 8.270 nan 0.000 0.483 50 E N 3.564 123.799 120.200 0.059 0.000 2.515 50 E HA 0.068 4.619 4.350 0.336 0.000 0.315 50 E C -0.146 176.422 176.600 -0.052 0.000 1.523 50 E CA 0.125 56.554 56.400 0.050 0.000 1.704 50 E CB -0.225 29.494 29.700 0.030 0.000 1.395 50 E HN 0.341 nan 8.360 nan 0.000 0.490 51 L N -0.175 120.942 121.223 -0.178 0.000 2.365 51 L HA 0.375 4.917 4.340 0.336 0.000 0.267 51 L C 0.734 177.309 176.870 -0.492 0.000 1.033 51 L CA -0.855 53.715 54.840 -0.451 0.000 0.802 51 L CB 1.075 42.658 42.059 -0.794 0.000 1.267 51 L HN -0.115 nan 8.230 nan 0.000 0.457 52 T N 1.140 115.474 114.554 -0.366 0.000 2.749 52 T HA 0.456 5.007 4.350 0.336 0.000 0.295 52 T C -0.635 173.992 174.700 -0.123 0.000 0.936 52 T CA 0.010 62.013 62.100 -0.162 0.000 1.060 52 T CB -0.144 68.677 68.868 -0.079 0.000 0.904 52 T HN 0.085 nan 8.240 nan 0.000 0.500 53 F N 2.957 123.061 119.950 0.257 0.000 2.492 53 F HA 0.653 5.377 4.527 0.328 0.000 0.327 53 F C 0.767 176.712 175.800 0.243 0.000 1.079 53 F CA -1.192 56.976 58.000 0.281 0.000 0.967 53 F CB 1.576 40.665 39.000 0.149 0.000 1.169 53 F HN 0.441 nan 8.300 nan 0.000 0.472 54 R N 0.399 121.102 120.500 0.338 0.000 2.867 54 R HA 0.917 5.458 4.340 0.336 0.000 0.268 54 R C -2.313 173.988 176.300 0.001 0.000 1.014 54 R CA -0.937 55.161 56.100 -0.003 0.000 0.946 54 R CB 1.742 31.730 30.300 -0.519 0.000 1.208 54 R HN 0.426 nan 8.270 nan 0.000 0.477 55 V N 1.777 121.661 119.914 -0.049 0.000 2.555 55 V HA 0.433 4.754 4.120 0.336 0.000 0.302 55 V C -0.646 175.395 176.094 -0.088 0.000 1.038 55 V CA -0.743 61.532 62.300 -0.040 0.000 0.887 55 V CB 1.984 33.793 31.823 -0.023 0.000 0.991 55 V HN 0.575 nan 8.190 nan 0.000 0.434 56 V N 5.536 125.393 119.914 -0.096 0.000 2.409 56 V HA 0.570 4.891 4.120 0.336 0.000 0.291 56 V C -0.065 175.964 176.094 -0.109 0.000 1.020 56 V CA -0.645 61.538 62.300 -0.195 0.000 0.848 56 V CB 1.607 33.284 31.823 -0.243 0.000 0.990 56 V HN 0.729 nan 8.190 nan 0.000 0.430 57 V N 1.539 121.374 119.914 -0.132 0.000 2.850 57 V HA 0.992 5.314 4.120 0.336 0.000 0.315 57 V C 0.997 177.066 176.094 -0.043 0.000 1.064 57 V CA 0.081 62.366 62.300 -0.025 0.000 0.979 57 V CB 1.133 32.953 31.823 -0.005 0.000 1.039 57 V HN 1.596 nan 8.190 nan 0.000 0.452 58 G N 1.158 109.999 108.800 0.068 0.000 2.198 58 G HA2 -0.251 3.911 3.960 0.336 0.000 0.260 58 G HA3 -0.251 3.911 3.960 0.336 0.000 0.260 58 G C -0.043 174.885 174.900 0.047 0.000 1.025 58 G CA 0.710 45.858 45.100 0.080 0.000 0.769 58 G HN 1.426 nan 8.290 nan 0.000 0.507 59 E N -1.031 119.248 120.200 0.130 0.000 2.266 59 E HA 0.665 5.216 4.350 0.336 0.000 0.277 59 E C 0.754 177.628 176.600 0.457 0.000 1.018 59 E CA -0.676 55.822 56.400 0.163 0.000 0.840 59 E CB 0.892 30.589 29.700 -0.005 0.000 1.082 59 E HN 0.401 nan 8.360 nan 0.000 0.395 60 H N 2.567 121.809 119.070 0.287 0.000 2.176 60 H HA 0.341 5.100 4.556 0.338 0.000 0.228 60 H C -0.591 174.990 175.328 0.422 0.000 0.879 60 H CA 0.029 56.288 56.048 0.351 0.000 1.027 60 H CB 0.526 30.381 29.762 0.156 0.000 1.356 60 H HN 0.387 nan 8.280 nan 0.000 0.425 61 N N 1.200 119.999 118.700 0.166 0.000 2.443 61 N HA 0.118 5.059 4.740 0.336 0.000 0.269 61 N C 0.414 175.925 175.510 0.002 0.000 0.985 61 N CA -0.140 52.956 53.050 0.076 0.000 0.921 61 N CB 1.247 39.786 38.487 0.087 0.000 1.195 61 N HN 0.388 nan 8.380 nan 0.000 0.492 62 L N 2.820 123.983 121.223 -0.100 0.000 2.362 62 L HA -0.039 4.502 4.340 0.336 0.000 0.219 62 L C 0.509 177.330 176.870 -0.082 0.000 1.134 62 L CA 0.954 55.666 54.840 -0.214 0.000 0.807 62 L CB -0.059 41.785 42.059 -0.358 0.000 0.927 62 L HN 0.491 nan 8.230 nan 0.000 0.447 63 N N -1.260 117.422 118.700 -0.030 0.000 2.187 63 N HA 0.124 5.065 4.740 0.336 0.000 0.212 63 N C -0.501 175.016 175.510 0.011 0.000 1.152 63 N CA 0.001 53.047 53.050 -0.006 0.000 0.872 63 N CB 0.705 39.194 38.487 0.002 0.000 1.025 63 N HN 0.265 nan 8.380 nan 0.000 0.514 64 Q N -0.236 119.576 119.800 0.019 0.000 2.418 64 Q HA 0.282 4.823 4.340 0.336 0.000 0.282 64 Q C -1.448 174.573 176.000 0.035 0.000 1.044 64 Q CA -0.948 54.873 55.803 0.030 0.000 0.813 64 Q CB 1.705 30.468 28.738 0.041 0.000 1.428 64 Q HN 0.022 nan 8.270 nan 0.000 0.402 65 N N 1.286 120.005 118.700 0.031 0.000 2.431 65 N HA -0.007 4.935 4.740 0.336 0.000 0.265 65 N C -0.335 175.186 175.510 0.019 0.000 1.184 65 N CA 0.639 53.708 53.050 0.032 0.000 0.943 65 N CB 0.617 39.119 38.487 0.026 0.000 1.080 65 N HN 0.524 nan 8.380 nan 0.000 0.477 66 D N 2.820 123.225 120.400 0.009 0.000 2.333 66 D HA 0.091 4.932 4.640 0.336 0.000 0.208 66 D C 0.943 177.191 176.300 -0.086 0.000 0.984 66 D CA 0.762 54.746 54.000 -0.026 0.000 0.873 66 D CB 0.104 40.894 40.800 -0.017 0.000 0.935 66 D HN 0.813 nan 8.370 nan 0.000 0.521 67 G N 1.426 110.188 108.800 -0.063 0.000 2.148 67 G HA2 -0.308 3.854 3.960 0.336 0.000 0.254 67 G HA3 -0.308 3.854 3.960 0.336 0.000 0.254 67 G C 1.025 175.849 174.900 -0.127 0.000 0.981 67 G CA 1.244 46.299 45.100 -0.075 0.000 0.670 67 G HN 0.436 nan 8.290 nan 0.000 0.528 68 T N -2.958 111.489 114.554 -0.178 0.000 3.041 68 T HA 0.432 4.984 4.350 0.336 0.000 0.276 68 T C 0.371 174.974 174.700 -0.163 0.000 0.948 68 T CA 0.550 62.508 62.100 -0.237 0.000 0.885 68 T CB 0.804 69.332 68.868 -0.568 0.000 1.175 68 T HN 0.310 nan 8.240 nan 0.000 0.529 69 E N 2.173 122.266 120.200 -0.179 0.000 2.373 69 E HA 0.436 4.987 4.350 0.336 0.000 0.267 69 E C -0.300 176.067 176.600 -0.388 0.000 1.032 69 E CA 0.173 56.369 56.400 -0.340 0.000 0.889 69 E CB 0.512 29.906 29.700 -0.510 0.000 0.984 69 E HN 0.488 nan 8.360 nan 0.000 0.425 70 Q N 1.689 121.222 119.800 -0.445 0.000 2.353 70 Q HA 0.425 4.967 4.340 0.336 0.000 0.268 70 Q C -1.250 174.448 176.000 -0.503 0.000 1.045 70 Q CA -0.727 54.870 55.803 -0.343 0.000 0.811 70 Q CB 1.640 30.291 28.738 -0.144 0.000 1.305 70 Q HN 0.511 nan 8.270 nan 0.000 0.447 71 Y N 0.492 120.731 120.300 -0.103 0.000 2.352 71 Y HA 0.630 5.379 4.550 0.333 0.000 0.339 71 Y C -0.383 175.430 175.900 -0.145 0.000 0.992 71 Y CA -0.926 57.074 58.100 -0.166 0.000 1.100 71 Y CB 1.906 40.233 38.460 -0.222 0.000 1.192 71 Y HN 0.347 nan 8.280 nan 0.000 0.458 72 V N 2.679 122.575 119.914 -0.030 0.000 2.851 72 V HA 0.778 5.099 4.120 0.336 0.000 0.307 72 V C -0.095 175.966 176.094 -0.054 0.000 1.129 72 V CA -0.592 61.684 62.300 -0.041 0.000 0.932 72 V CB 1.829 33.624 31.823 -0.046 0.000 1.024 72 V HN 0.902 nan 8.190 nan 0.000 0.426 73 G N 4.127 112.908 108.800 -0.031 0.000 2.544 73 G HA2 0.442 4.603 3.960 0.336 0.000 0.242 73 G HA3 0.442 4.603 3.960 0.336 0.000 0.242 73 G C -0.425 174.477 174.900 0.003 0.000 1.247 73 G CA -0.251 44.852 45.100 0.006 0.000 0.840 73 G HN 0.927 nan 8.290 nan 0.000 0.578 74 V N 1.778 121.723 119.914 0.052 0.000 2.408 74 V HA 0.130 4.451 4.120 0.336 0.000 0.267 74 V C 1.172 177.277 176.094 0.019 0.000 1.047 74 V CA -0.007 62.310 62.300 0.029 0.000 0.937 74 V CB 1.165 33.044 31.823 0.093 0.000 0.999 74 V HN 1.004 nan 8.190 nan 0.000 0.472 75 Q N 4.198 123.966 119.800 -0.052 0.000 2.297 75 Q HA 0.176 4.718 4.340 0.336 0.000 0.203 75 Q C 0.706 176.679 176.000 -0.045 0.000 0.931 75 Q CA 0.753 56.524 55.803 -0.053 0.000 0.885 75 Q CB 0.533 29.209 28.738 -0.104 0.000 0.991 75 Q HN 0.685 nan 8.270 nan 0.000 0.498 76 K N 0.237 120.594 120.400 -0.073 0.000 2.543 76 K HA 0.402 4.924 4.320 0.336 0.000 0.255 76 K C -1.832 174.768 176.600 0.001 0.000 0.934 76 K CA -0.480 55.790 56.287 -0.029 0.000 0.810 76 K CB 1.535 34.008 32.500 -0.045 0.000 1.315 76 K HN 0.051 nan 8.250 nan 0.000 0.433 77 I N 3.935 124.538 120.570 0.053 0.000 2.418 77 I HA 0.299 4.671 4.170 0.336 0.000 0.287 77 I C -0.851 175.333 176.117 0.112 0.000 1.008 77 I CA -1.111 60.231 61.300 0.069 0.000 1.104 77 I CB 2.012 40.036 38.000 0.040 0.000 1.264 77 I HN 0.209 nan 8.210 nan 0.000 0.438 78 V N 7.410 127.421 119.914 0.163 0.000 2.304 78 V HA 0.314 4.635 4.120 0.336 0.000 0.278 78 V C 0.111 176.365 176.094 0.267 0.000 1.018 78 V CA -0.650 61.766 62.300 0.194 0.000 0.814 78 V CB 1.530 33.455 31.823 0.169 0.000 1.021 78 V HN 0.387 nan 8.190 nan 0.000 0.440 79 V N 3.781 123.820 119.914 0.209 0.000 2.644 79 V HA 0.281 4.603 4.120 0.336 0.000 0.295 79 V C 0.632 176.845 176.094 0.199 0.000 1.053 79 V CA -0.688 61.707 62.300 0.159 0.000 0.987 79 V CB 1.353 33.238 31.823 0.102 0.000 1.006 79 V HN 0.815 nan 8.190 nan 0.000 0.472 80 H N 7.279 126.280 119.070 -0.114 0.000 3.125 80 H HA 0.020 4.776 4.556 0.333 0.000 0.310 80 H C -1.601 173.648 175.328 -0.132 0.000 0.980 80 H CA -1.033 54.769 56.048 -0.411 0.000 1.422 80 H CB 1.570 30.871 29.762 -0.768 0.000 1.432 80 H HN 0.382 nan 8.280 nan 0.000 0.577 81 P HA -0.142 nan 4.420 nan 0.000 0.225 81 P C 0.355 177.770 177.300 0.192 0.000 1.148 81 P CA 1.196 64.251 63.100 -0.076 0.000 0.779 81 P CB 0.043 31.639 31.700 -0.173 0.000 0.780 82 Y N -2.873 117.487 120.300 0.101 0.000 2.457 82 Y HA 0.148 4.900 4.550 0.337 0.000 0.263 82 Y C 1.239 177.061 175.900 -0.129 0.000 1.164 82 Y CA -1.871 56.086 58.100 -0.237 0.000 1.274 82 Y CB -1.306 36.617 38.460 -0.895 0.000 1.097 82 Y HN 0.071 nan 8.280 nan 0.000 0.523 83 W N 3.369 124.713 121.300 0.074 0.000 2.264 83 W HA 0.101 4.974 4.660 0.355 0.000 0.331 83 W C -0.567 176.000 176.519 0.079 0.000 1.364 83 W CA 0.342 57.748 57.345 0.101 0.000 1.253 83 W CB 0.617 30.121 29.460 0.072 0.000 1.215 83 W HN 0.053 nan 8.180 nan 0.000 0.561 84 N N 4.168 122.304 118.700 -0.941 0.000 2.504 84 N HA 0.045 4.987 4.740 0.336 0.000 0.280 84 N C 0.552 175.260 175.510 -1.338 0.000 1.052 84 N CA -0.175 52.363 53.050 -0.854 0.000 0.887 84 N CB 1.605 39.843 38.487 -0.414 0.000 1.323 84 N HN 0.469 nan 8.380 nan 0.000 0.509 85 T N 1.077 115.015 114.554 -1.026 0.000 2.849 85 T HA -0.086 4.466 4.350 0.336 0.000 0.270 85 T C 0.387 174.897 174.700 -0.316 0.000 1.066 85 T CA 1.380 63.164 62.100 -0.526 0.000 1.130 85 T CB -0.041 68.827 68.868 -0.000 0.000 0.864 85 T HN 0.464 nan 8.240 nan 0.000 0.481 86 D N 0.832 121.054 120.400 -0.296 0.000 2.328 86 D HA 0.091 4.933 4.640 0.336 0.000 0.226 86 D C 0.196 176.369 176.300 -0.211 0.000 1.066 86 D CA 0.365 54.251 54.000 -0.191 0.000 0.861 86 D CB 0.180 40.898 40.800 -0.137 0.000 0.912 86 D HN 0.364 nan 8.370 nan 0.000 0.521 87 D N 0.525 120.736 120.400 -0.315 0.000 2.846 87 D HA -0.017 4.824 4.640 0.336 0.000 0.279 87 D C 0.991 177.125 176.300 -0.276 0.000 1.222 87 D CA -0.325 53.523 54.000 -0.253 0.000 0.769 87 D CB 0.422 41.102 40.800 -0.199 0.000 1.299 87 D HN -0.230 nan 8.370 nan 0.000 0.537 88 V N 1.692 121.466 119.914 -0.232 0.000 2.594 88 V HA -0.134 4.187 4.120 0.336 0.000 0.253 88 V C 2.050 178.071 176.094 -0.121 0.000 1.069 88 V CA 2.509 64.768 62.300 -0.068 0.000 1.082 88 V CB -0.184 31.601 31.823 -0.063 0.000 0.680 88 V HN 0.470 nan 8.190 nan 0.000 0.469 89 A N -0.376 122.287 122.820 -0.262 0.000 2.067 89 A HA 0.106 4.627 4.320 0.336 0.000 0.219 89 A C 2.345 179.899 177.584 -0.050 0.000 1.158 89 A CA 1.529 53.438 52.037 -0.213 0.000 0.661 89 A CB -0.680 18.198 19.000 -0.204 0.000 0.801 89 A HN 0.820 nan 8.150 nan 0.000 0.452 90 A N -1.237 121.564 122.820 -0.031 0.000 2.067 90 A HA 0.398 4.920 4.320 0.336 0.000 0.219 90 A C 1.714 179.302 177.584 0.007 0.000 1.158 90 A CA 1.670 53.723 52.037 0.028 0.000 0.661 90 A CB -0.959 18.083 19.000 0.069 0.000 0.801 90 A HN 2.072 nan 8.150 nan 0.000 0.452 91 G N -2.628 106.201 108.800 0.050 0.000 2.545 91 G HA2 -0.050 4.112 3.960 0.336 0.000 0.216 91 G HA3 -0.050 4.112 3.960 0.336 0.000 0.216 91 G C 0.167 175.144 174.900 0.128 0.000 1.314 91 G CA 0.022 45.104 45.100 -0.030 0.000 0.906 91 G HN 1.148 nan 8.290 nan 0.000 0.563 92 Y N -1.477 118.881 120.300 0.096 0.000 4.490 92 Y HA -0.154 4.596 4.550 0.333 0.000 0.233 92 Y C 0.882 176.712 175.900 -0.116 0.000 1.101 92 Y CA 1.032 59.050 58.100 -0.135 0.000 2.010 92 Y CB -1.821 36.611 38.460 -0.047 0.000 1.622 92 Y HN 0.772 nan 8.280 nan 0.000 0.675 93 D N 1.678 122.052 120.400 -0.043 0.000 2.551 93 D HA 0.474 5.316 4.640 0.336 0.000 0.223 93 D C -0.078 175.950 176.300 -0.454 0.000 1.144 93 D CA 0.430 54.224 54.000 -0.344 0.000 1.025 93 D CB -0.366 40.375 40.800 -0.100 0.000 1.085 93 D HN 0.460 nan 8.370 nan 0.000 0.506 94 I N 0.797 121.048 120.570 -0.532 0.000 2.841 94 I HA 0.641 5.012 4.170 0.336 0.000 0.298 94 I C -1.877 174.054 176.117 -0.311 0.000 1.304 94 I CA -0.584 60.446 61.300 -0.451 0.000 1.019 94 I CB 1.758 39.372 38.000 -0.642 0.000 1.282 94 I HN 0.226 nan 8.210 nan 0.000 0.432 95 A N 7.082 129.842 122.820 -0.100 0.000 2.574 95 A HA 0.801 5.322 4.320 0.336 0.000 0.297 95 A C -2.114 175.572 177.584 0.171 0.000 1.062 95 A CA -0.526 51.561 52.037 0.083 0.000 0.686 95 A CB 1.728 20.679 19.000 -0.083 0.000 1.285 95 A HN 0.598 nan 8.150 nan 0.000 0.403 96 L N 1.722 123.096 121.223 0.252 0.000 2.341 96 L HA 0.581 5.123 4.340 0.336 0.000 0.278 96 L C -1.015 176.032 176.870 0.295 0.000 1.005 96 L CA -0.551 54.431 54.840 0.238 0.000 0.818 96 L CB 1.651 43.769 42.059 0.099 0.000 1.259 96 L HN 0.612 nan 8.230 nan 0.000 0.418 97 L N 3.549 124.929 121.223 0.262 0.000 2.305 97 L HA 0.554 5.096 4.340 0.336 0.000 0.284 97 L C -0.063 176.764 176.870 -0.072 0.000 1.013 97 L CA -0.531 54.361 54.840 0.087 0.000 0.819 97 L CB 1.661 43.715 42.059 -0.010 0.000 1.227 97 L HN 0.568 nan 8.230 nan 0.000 0.417 98 R N 3.679 123.886 120.500 -0.487 0.000 2.265 98 R HA 0.535 5.076 4.340 0.336 0.000 0.314 98 R C -0.766 175.232 176.300 -0.503 0.000 1.053 98 R CA -0.496 54.958 56.100 -1.077 0.000 0.931 98 R CB 0.678 30.113 30.300 -1.443 0.000 1.024 98 R HN 0.605 nan 8.270 nan 0.000 0.457 99 L N 3.592 124.558 121.223 -0.429 0.000 2.418 99 L HA 0.294 4.835 4.340 0.336 0.000 0.265 99 L C 1.392 178.143 176.870 -0.199 0.000 1.143 99 L CA -0.363 54.342 54.840 -0.226 0.000 0.809 99 L CB 1.283 43.247 42.059 -0.158 0.000 1.124 99 L HN 0.807 nan 8.230 nan 0.000 0.456 100 A N 1.512 124.261 122.820 -0.118 0.000 2.014 100 A HA 0.012 4.534 4.320 0.336 0.000 0.218 100 A C 0.712 178.251 177.584 -0.076 0.000 1.163 100 A CA 0.980 52.965 52.037 -0.086 0.000 0.652 100 A CB -0.042 18.931 19.000 -0.045 0.000 0.808 100 A HN 0.779 nan 8.150 nan 0.000 0.449 101 Q N -1.205 118.551 119.800 -0.072 0.000 2.451 101 Q HA 0.557 5.099 4.340 0.336 0.000 0.281 101 Q C -0.855 175.107 176.000 -0.063 0.000 1.099 101 Q CA -0.355 55.414 55.803 -0.057 0.000 0.806 101 Q CB 2.002 30.720 28.738 -0.034 0.000 1.419 101 Q HN 0.146 nan 8.270 nan 0.000 0.427 102 S N 0.749 116.421 115.700 -0.047 0.000 2.499 102 S HA 0.351 5.023 4.470 0.336 0.000 0.275 102 S C 0.003 174.592 174.600 -0.019 0.000 1.257 102 S CA -0.728 57.452 58.200 -0.033 0.000 1.050 102 S CB 0.223 63.413 63.200 -0.017 0.000 0.937 102 S HN 0.452 nan 8.310 nan 0.000 0.490 103 V N 2.589 122.494 119.914 -0.015 0.000 3.051 103 V HA 0.466 4.787 4.120 0.336 0.000 0.306 103 V C 0.388 176.484 176.094 0.003 0.000 1.083 103 V CA -0.462 61.833 62.300 -0.009 0.000 1.104 103 V CB 0.539 32.357 31.823 -0.008 0.000 1.027 103 V HN 0.676 nan 8.190 nan 0.000 0.483 104 T N 5.223 119.780 114.554 0.005 0.000 2.806 104 T HA 0.557 5.109 4.350 0.336 0.000 0.290 104 T C -0.080 174.632 174.700 0.021 0.000 0.966 104 T CA -0.250 61.857 62.100 0.012 0.000 1.060 104 T CB 0.669 69.544 68.868 0.012 0.000 0.927 104 T HN 0.598 nan 8.240 nan 0.000 0.485 105 L N 4.538 125.773 121.223 0.020 0.000 2.334 105 L HA 0.573 5.114 4.340 0.336 0.000 0.277 105 L C 0.414 177.293 176.870 0.016 0.000 1.075 105 L CA -0.642 54.211 54.840 0.021 0.000 0.804 105 L CB 0.690 42.759 42.059 0.017 0.000 1.174 105 L HN 0.816 nan 8.230 nan 0.000 0.438 106 N N -1.405 117.301 118.700 0.010 0.000 3.378 106 N HA 0.063 5.005 4.740 0.336 0.000 0.294 106 N C 0.153 175.604 175.510 -0.097 0.000 1.544 106 N CA -0.214 52.826 53.050 -0.017 0.000 0.872 106 N CB 0.436 38.946 38.487 0.040 0.000 1.670 106 N HN 0.317 nan 8.380 nan 0.000 0.551 107 S N -1.910 113.644 115.700 -0.243 0.000 2.500 107 S HA -0.097 4.575 4.470 0.336 0.000 0.239 107 S C 0.383 174.653 174.600 -0.550 0.000 0.989 107 S CA 0.741 58.679 58.200 -0.436 0.000 0.951 107 S CB -0.812 62.043 63.200 -0.576 0.000 0.759 107 S HN 0.553 nan 8.310 nan 0.000 0.523 108 Y N 0.615 120.903 120.300 -0.019 0.000 2.449 108 Y HA 0.516 5.264 4.550 0.330 0.000 0.254 108 Y C 0.238 176.149 175.900 0.019 0.000 1.140 108 Y CA -0.577 57.520 58.100 -0.004 0.000 1.272 108 Y CB 0.629 39.088 38.460 -0.002 0.000 1.114 108 Y HN 0.119 nan 8.280 nan 0.000 0.525 109 V N 1.805 121.784 119.914 0.109 0.000 2.462 109 V HA 0.426 4.748 4.120 0.336 0.000 0.288 109 V C -0.742 175.383 176.094 0.051 0.000 1.020 109 V CA -0.761 61.592 62.300 0.088 0.000 0.857 109 V CB 1.401 33.271 31.823 0.078 0.000 1.013 109 V HN -0.023 nan 8.190 nan 0.000 0.431 110 Q N 3.058 122.894 119.800 0.059 0.000 2.456 110 Q HA 0.622 5.163 4.340 0.336 0.000 0.284 110 Q C -0.995 175.048 176.000 0.071 0.000 1.061 110 Q CA -0.764 55.067 55.803 0.047 0.000 0.799 110 Q CB 3.298 32.053 28.738 0.028 0.000 1.445 110 Q HN 0.613 nan 8.270 nan 0.000 0.411 111 L N 0.740 122.001 121.223 0.065 0.000 2.397 111 L HA 0.417 4.958 4.340 0.336 0.000 0.271 111 L C 1.020 177.945 176.870 0.092 0.000 1.148 111 L CA -0.455 54.431 54.840 0.077 0.000 0.825 111 L CB 0.444 42.541 42.059 0.063 0.000 1.117 111 L HN 0.649 nan 8.230 nan 0.000 0.456 112 G N 2.321 111.185 108.800 0.107 0.000 2.406 112 G HA2 0.379 4.540 3.960 0.336 0.000 0.251 112 G HA3 0.379 4.540 3.960 0.336 0.000 0.251 112 G C -0.252 174.710 174.900 0.103 0.000 1.271 112 G CA -0.418 44.760 45.100 0.131 0.000 0.859 112 G HN 0.334 nan 8.290 nan 0.000 0.540 113 V N 3.489 123.476 119.914 0.122 0.000 2.530 113 V HA 0.259 4.580 4.120 0.336 0.000 0.282 113 V C 0.574 176.709 176.094 0.067 0.000 1.048 113 V CA -0.203 62.151 62.300 0.090 0.000 0.997 113 V CB 0.936 32.822 31.823 0.106 0.000 0.987 113 V HN 0.473 nan 8.190 nan 0.000 0.477 114 L N 6.736 127.971 121.223 0.020 0.000 2.334 114 L HA 0.559 5.101 4.340 0.336 0.000 0.272 114 L C -2.106 174.717 176.870 -0.080 0.000 1.020 114 L CA -1.875 52.945 54.840 -0.033 0.000 0.812 114 L CB 1.961 44.006 42.059 -0.023 0.000 1.264 114 L HN 0.445 nan 8.230 nan 0.000 0.439 115 P HA 0.210 nan 4.420 nan 0.000 0.272 115 P C -0.903 176.332 177.300 -0.109 0.000 1.240 115 P CA -0.590 62.375 63.100 -0.226 0.000 0.791 115 P CB 0.499 31.868 31.700 -0.551 0.000 0.978 116 R N 0.406 120.870 120.500 -0.060 0.000 2.694 116 R HA 0.411 4.952 4.340 0.336 0.000 0.268 116 R C 0.471 176.748 176.300 -0.039 0.000 1.061 116 R CA -0.182 55.897 56.100 -0.035 0.000 1.133 116 R CB -0.375 29.916 30.300 -0.015 0.000 1.020 116 R HN 0.545 nan 8.270 nan 0.000 0.475 117 A N 1.490 124.293 122.820 -0.028 0.000 2.565 117 A HA 0.360 4.881 4.320 0.336 0.000 0.237 117 A C 1.434 179.000 177.584 -0.030 0.000 1.053 117 A CA 0.724 52.744 52.037 -0.028 0.000 0.755 117 A CB -0.706 18.282 19.000 -0.020 0.000 0.980 117 A HN 0.939 nan 8.150 nan 0.000 0.506 118 G N 1.850 110.627 108.800 -0.039 0.000 2.176 118 G HA2 -0.222 3.939 3.960 0.336 0.000 0.253 118 G HA3 -0.222 3.939 3.960 0.336 0.000 0.253 118 G C 0.474 175.363 174.900 -0.018 0.000 0.979 118 G CA 0.544 45.622 45.100 -0.037 0.000 0.641 118 G HN 1.260 nan 8.290 nan 0.000 0.530 119 T N 2.443 116.994 114.554 -0.005 0.000 2.853 119 T HA 0.511 5.062 4.350 0.336 0.000 0.298 119 T C 0.431 175.165 174.700 0.057 0.000 0.978 119 T CA 0.337 62.457 62.100 0.033 0.000 1.152 119 T CB 1.095 70.002 68.868 0.066 0.000 0.914 119 T HN 0.260 nan 8.240 nan 0.000 0.539 120 I N 3.899 124.496 120.570 0.046 0.000 2.509 120 I HA 0.365 4.737 4.170 0.336 0.000 0.293 120 I C 0.141 176.275 176.117 0.029 0.000 1.020 120 I CA -0.889 60.435 61.300 0.040 0.000 1.088 120 I CB 1.640 39.644 38.000 0.008 0.000 1.267 120 I HN 0.484 nan 8.210 nan 0.000 0.430 121 L N 4.281 125.509 121.223 0.008 0.000 2.371 121 L HA 0.455 4.996 4.340 0.336 0.000 0.272 121 L C 0.947 177.794 176.870 -0.038 0.000 1.124 121 L CA -0.388 54.422 54.840 -0.050 0.000 0.816 121 L CB 0.948 42.929 42.059 -0.131 0.000 1.129 121 L HN 0.718 nan 8.230 nan 0.000 0.448 122 A N 2.566 125.361 122.820 -0.042 0.000 2.425 122 A HA 0.070 4.591 4.320 0.336 0.000 0.242 122 A C 0.196 177.755 177.584 -0.042 0.000 1.077 122 A CA -0.305 51.713 52.037 -0.031 0.000 0.781 122 A CB -0.060 18.924 19.000 -0.027 0.000 1.020 122 A HN 0.800 nan 8.150 nan 0.000 0.494 123 N N 0.730 119.410 118.700 -0.033 0.000 2.353 123 N HA -0.076 4.865 4.740 0.336 0.000 0.248 123 N C 0.551 176.035 175.510 -0.044 0.000 1.240 123 N CA 1.562 54.587 53.050 -0.041 0.000 0.862 123 N CB -0.076 38.389 38.487 -0.037 0.000 1.086 123 N HN 0.765 nan 8.380 nan 0.000 0.453 124 N N 0.205 118.873 118.700 -0.054 0.000 2.776 124 N HA -0.212 4.730 4.740 0.336 0.000 0.250 124 N C -1.369 174.103 175.510 -0.064 0.000 1.112 124 N CA 0.933 53.951 53.050 -0.053 0.000 0.733 124 N CB -1.310 37.163 38.487 -0.023 0.000 1.097 124 N HN 0.436 nan 8.380 nan 0.000 0.558 125 S N 1.099 116.745 115.700 -0.091 0.000 2.565 125 S HA 0.320 4.991 4.470 0.336 0.000 0.276 125 S C -2.252 172.266 174.600 -0.138 0.000 1.326 125 S CA -0.685 57.454 58.200 -0.101 0.000 1.045 125 S CB 1.107 64.227 63.200 -0.133 0.000 0.918 125 S HN 0.183 nan 8.310 nan 0.000 0.505 126 P HA 0.321 nan 4.420 nan 0.000 0.276 126 P C -0.974 176.281 177.300 -0.075 0.000 1.253 126 P CA -0.220 62.850 63.100 -0.049 0.000 0.766 126 P CB -0.005 31.809 31.700 0.190 0.000 0.845 127 c N 3.647 122.086 118.600 -0.269 0.000 3.171 127 c HA 0.550 5.322 4.570 0.336 0.000 0.308 127 c C -0.837 173.093 174.090 -0.266 0.000 1.334 127 c CA -0.514 55.742 56.329 -0.122 0.000 1.473 127 c CB 1.406 43.782 42.510 -0.225 0.000 1.866 127 c HN 0.488 nan 8.230 nan 0.000 0.465 128 Y N 0.869 121.181 120.300 0.019 0.000 2.376 128 Y HA 0.619 5.368 4.550 0.332 0.000 0.340 128 Y C 0.192 175.970 175.900 -0.202 0.000 0.965 128 Y CA -0.472 57.582 58.100 -0.077 0.000 1.078 128 Y CB 1.229 39.600 38.460 -0.148 0.000 1.193 128 Y HN 0.635 nan 8.280 nan 0.000 0.452 129 I N 3.896 124.456 120.570 -0.017 0.000 2.472 129 I HA 0.413 4.785 4.170 0.336 0.000 0.290 129 I C -0.259 175.790 176.117 -0.114 0.000 1.016 129 I CA -0.003 61.267 61.300 -0.049 0.000 1.348 129 I CB 0.773 38.831 38.000 0.096 0.000 1.417 129 I HN 0.787 nan 8.210 nan 0.000 0.521 130 T N 2.855 117.299 114.554 -0.185 0.000 2.907 130 T HA 0.930 5.481 4.350 0.336 0.000 0.292 130 T C -0.368 174.221 174.700 -0.185 0.000 1.043 130 T CA -0.466 61.473 62.100 -0.269 0.000 1.003 130 T CB 1.913 70.491 68.868 -0.483 0.000 1.084 130 T HN 1.045 nan 8.240 nan 0.000 0.483 131 G N -0.106 108.525 108.800 -0.281 0.000 2.313 131 G HA2 0.347 4.509 3.960 0.336 0.000 0.296 131 G HA3 0.347 4.509 3.960 0.336 0.000 0.296 131 G C -1.074 173.634 174.900 -0.319 0.000 1.356 131 G CA -0.832 44.129 45.100 -0.232 0.000 0.833 131 G HN 0.672 nan 8.290 nan 0.000 0.552 132 W N 1.023 122.278 121.300 -0.075 0.000 3.239 132 W HA 0.358 5.091 4.660 0.122 0.000 0.368 132 W C 1.276 177.718 176.519 -0.129 0.000 1.154 132 W CA -0.079 57.147 57.345 -0.198 0.000 1.860 132 W CB 0.667 29.822 29.460 -0.509 0.000 1.094 132 W HN 0.842 nan 8.180 nan 0.000 0.643 133 G N 1.256 110.164 108.800 0.179 0.000 2.744 133 G HA2 0.184 4.346 3.960 0.336 0.000 0.257 133 G HA3 0.184 4.346 3.960 0.336 0.000 0.257 133 G C 0.204 175.176 174.900 0.120 0.000 1.244 133 G CA -0.588 44.617 45.100 0.175 0.000 0.916 133 G HN -0.055 nan 8.290 nan 0.000 0.564 134 L N -0.192 121.102 121.223 0.118 0.000 2.543 134 L HA 0.025 4.566 4.340 0.336 0.000 0.285 134 L C 1.994 178.909 176.870 0.074 0.000 1.236 134 L CA 0.602 55.498 54.840 0.093 0.000 0.871 134 L CB 0.468 42.580 42.059 0.088 0.000 1.121 134 L HN 0.794 nan 8.230 nan 0.000 0.501 135 T N -1.083 113.509 114.554 0.063 0.000 3.086 135 T HA 0.197 4.748 4.350 0.336 0.000 0.250 135 T C 0.626 175.355 174.700 0.049 0.000 1.074 135 T CA -0.209 61.922 62.100 0.052 0.000 0.988 135 T CB 0.159 69.055 68.868 0.046 0.000 0.988 135 T HN 0.480 nan 8.240 nan 0.000 0.530 136 R N 0.603 121.133 120.500 0.050 0.000 2.680 136 R HA 0.379 4.920 4.340 0.336 0.000 0.269 136 R C -1.032 175.297 176.300 0.048 0.000 1.026 136 R CA -0.567 55.559 56.100 0.045 0.000 0.889 136 R CB 0.901 31.224 30.300 0.039 0.000 1.241 136 R HN 0.108 nan 8.270 nan 0.000 0.463 137 T N 3.281 117.861 114.554 0.044 0.000 2.866 137 T HA -0.011 4.540 4.350 0.336 0.000 0.293 137 T C 0.658 175.384 174.700 0.043 0.000 1.005 137 T CA 0.483 62.610 62.100 0.044 0.000 1.162 137 T CB -0.155 68.735 68.868 0.036 0.000 0.968 137 T HN 0.490 nan 8.240 nan 0.000 0.530 138 N N 0.782 119.511 118.700 0.048 0.000 2.741 138 N HA -0.140 4.801 4.740 0.336 0.000 0.250 138 N C 0.563 176.101 175.510 0.046 0.000 1.115 138 N CA 1.148 54.225 53.050 0.046 0.000 0.724 138 N CB -1.277 37.232 38.487 0.037 0.000 1.090 138 N HN 0.827 nan 8.380 nan 0.000 0.558 139 G N -0.301 108.530 108.800 0.052 0.000 2.849 139 G HA2 0.556 4.717 3.960 0.336 0.000 0.174 139 G HA3 0.556 4.717 3.960 0.336 0.000 0.174 139 G C -0.036 174.899 174.900 0.058 0.000 1.370 139 G CA -0.051 45.079 45.100 0.051 0.000 1.040 139 G HN 0.308 nan 8.290 nan 0.000 0.582 140 Q N -1.004 118.831 119.800 0.059 0.000 2.433 140 Q HA 0.601 5.142 4.340 0.336 0.000 0.279 140 Q C -0.898 175.145 176.000 0.072 0.000 1.105 140 Q CA -0.888 54.953 55.803 0.064 0.000 0.815 140 Q CB 1.919 30.688 28.738 0.052 0.000 1.403 140 Q HN 0.365 nan 8.270 nan 0.000 0.435 141 L N 1.507 122.778 121.223 0.081 0.000 2.506 141 L HA 0.264 4.806 4.340 0.336 0.000 0.281 141 L C 0.524 177.439 176.870 0.075 0.000 1.228 141 L CA -0.173 54.719 54.840 0.086 0.000 0.850 141 L CB 0.316 42.420 42.059 0.075 0.000 1.110 141 L HN 0.859 nan 8.230 nan 0.000 0.496 142 A N 2.658 125.533 122.820 0.092 0.000 2.445 142 A HA 0.116 4.637 4.320 0.336 0.000 0.242 142 A C 0.873 178.538 177.584 0.135 0.000 1.075 142 A CA -0.116 51.980 52.037 0.098 0.000 0.777 142 A CB 0.477 19.525 19.000 0.080 0.000 1.013 142 A HN 0.911 nan 8.150 nan 0.000 0.493 143 Q N 0.197 120.056 119.800 0.099 0.000 2.033 143 Q HA -0.028 4.513 4.340 0.336 0.000 0.196 143 Q C 0.782 176.877 176.000 0.158 0.000 0.970 143 Q CA 1.577 57.434 55.803 0.090 0.000 0.828 143 Q CB -0.337 28.430 28.738 0.048 0.000 0.895 143 Q HN 0.950 nan 8.270 nan 0.000 0.440 144 T N -0.737 113.858 114.554 0.068 0.000 2.907 144 T HA 0.399 4.951 4.350 0.336 0.000 0.284 144 T C -0.038 174.536 174.700 -0.210 0.000 1.004 144 T CA -0.886 61.152 62.100 -0.104 0.000 1.063 144 T CB 1.241 70.017 68.868 -0.153 0.000 0.992 144 T HN 0.023 nan 8.240 nan 0.000 0.483 145 L N 2.820 123.741 121.223 -0.504 0.000 2.601 145 L HA 0.168 4.710 4.340 0.336 0.000 0.277 145 L C 0.121 176.765 176.870 -0.377 0.000 1.219 145 L CA 0.835 55.177 54.840 -0.829 0.000 0.915 145 L CB -0.142 41.504 42.059 -0.689 0.000 1.160 145 L HN 0.647 nan 8.230 nan 0.000 0.494 146 Q N 4.713 124.300 119.800 -0.356 0.000 2.248 146 Q HA 0.439 4.980 4.340 0.336 0.000 0.263 146 Q C -0.964 174.962 176.000 -0.123 0.000 1.007 146 Q CA -0.550 55.166 55.803 -0.144 0.000 0.877 146 Q CB 2.006 30.692 28.738 -0.087 0.000 1.315 146 Q HN 0.762 nan 8.270 nan 0.000 0.454 147 Q N -0.719 119.074 119.800 -0.011 0.000 2.423 147 Q HA 0.879 5.420 4.340 0.336 0.000 0.278 147 Q C -1.684 174.415 176.000 0.165 0.000 1.097 147 Q CA -1.130 54.692 55.803 0.031 0.000 0.809 147 Q CB 2.292 31.065 28.738 0.058 0.000 1.391 147 Q HN 0.527 nan 8.270 nan 0.000 0.428 148 A N 1.698 124.657 122.820 0.232 0.000 2.455 148 A HA 0.465 4.986 4.320 0.336 0.000 0.300 148 A C -2.086 175.626 177.584 0.214 0.000 1.040 148 A CA -0.647 51.535 52.037 0.243 0.000 0.697 148 A CB 1.291 20.367 19.000 0.126 0.000 1.265 148 A HN 0.713 nan 8.150 nan 0.000 0.407 149 Y N 2.822 123.098 120.300 -0.041 0.000 2.480 149 Y HA 0.549 5.300 4.550 0.335 0.000 0.341 149 Y C -0.712 175.073 175.900 -0.193 0.000 1.031 149 Y CA -0.269 57.583 58.100 -0.414 0.000 1.295 149 Y CB 0.350 38.602 38.460 -0.348 0.000 1.162 149 Y HN 0.485 nan 8.280 nan 0.000 0.523 150 L N 10.117 130.955 121.223 -0.642 0.000 2.485 150 L HA 0.371 4.912 4.340 0.336 0.000 0.260 150 L C -2.570 173.988 176.870 -0.520 0.000 0.998 150 L CA -2.072 52.521 54.840 -0.411 0.000 0.883 150 L CB 1.655 43.623 42.059 -0.152 0.000 1.196 150 L HN 0.523 nan 8.230 nan 0.000 0.443 151 P HA 0.139 nan 4.420 nan 0.000 0.275 151 P C 0.042 177.219 177.300 -0.206 0.000 1.228 151 P CA -0.209 62.653 63.100 -0.397 0.000 0.786 151 P CB 0.701 32.231 31.700 -0.283 0.000 0.927 152 T N -1.040 113.411 114.554 -0.172 0.000 2.860 152 T HA 0.316 4.868 4.350 0.336 0.000 0.299 152 T C -0.031 174.629 174.700 -0.067 0.000 1.045 152 T CA -0.405 61.629 62.100 -0.109 0.000 1.071 152 T CB 0.076 68.877 68.868 -0.112 0.000 0.985 152 T HN 0.116 nan 8.240 nan 0.000 0.537 153 V N 3.631 123.522 119.914 -0.039 0.000 2.409 153 V HA 0.319 4.640 4.120 0.336 0.000 0.290 153 V C -0.007 176.050 176.094 -0.062 0.000 1.017 153 V CA -1.100 61.163 62.300 -0.063 0.000 0.841 153 V CB 1.098 32.887 31.823 -0.057 0.000 1.003 153 V HN 1.160 nan 8.190 nan 0.000 0.426 154 D N 2.903 123.262 120.400 -0.068 0.000 2.363 154 D HA -0.066 4.776 4.640 0.336 0.000 0.240 154 D C 1.088 177.386 176.300 -0.004 0.000 1.236 154 D CA -0.139 53.851 54.000 -0.017 0.000 0.927 154 D CB 0.662 41.457 40.800 -0.008 0.000 1.150 154 D HN 0.470 nan 8.370 nan 0.000 0.458 155 Y N 0.762 121.032 120.300 -0.050 0.000 2.165 155 Y HA -0.168 4.583 4.550 0.334 0.000 0.286 155 Y C 2.419 178.294 175.900 -0.040 0.000 1.155 155 Y CA 2.606 60.685 58.100 -0.035 0.000 1.164 155 Y CB -0.660 37.787 38.460 -0.023 0.000 0.978 155 Y HN 0.471 nan 8.280 nan 0.000 0.513 156 A N 0.337 123.103 122.820 -0.089 0.000 1.908 156 A HA -0.175 4.346 4.320 0.336 0.000 0.218 156 A C 2.290 179.729 177.584 -0.241 0.000 1.181 156 A CA 2.131 54.062 52.037 -0.177 0.000 0.627 156 A CB -1.060 17.923 19.000 -0.029 0.000 0.818 156 A HN 0.598 nan 8.150 nan 0.000 0.445 157 I N -1.575 118.844 120.570 -0.253 0.000 2.277 157 I HA -0.199 4.173 4.170 0.336 0.000 0.243 157 I C 2.592 178.389 176.117 -0.533 0.000 1.094 157 I CA 0.875 61.937 61.300 -0.397 0.000 1.393 157 I CB -0.369 37.360 38.000 -0.453 0.000 1.078 157 I HN 0.486 nan 8.210 nan 0.000 0.417 158 c N 0.876 119.241 118.600 -0.392 0.000 2.422 158 c HA -0.111 4.661 4.570 0.336 0.000 0.279 158 c C 3.008 177.086 174.090 -0.021 0.000 1.305 158 c CA 1.569 57.787 56.329 -0.185 0.000 1.757 158 c CB -1.059 41.440 42.510 -0.019 0.000 1.962 158 c HN 0.628 nan 8.230 nan 0.000 0.499 159 S N 0.329 115.884 115.700 -0.242 0.000 2.605 159 S HA 0.131 4.802 4.470 0.336 0.000 0.217 159 S C 0.586 175.115 174.600 -0.118 0.000 0.958 159 S CA 0.429 58.496 58.200 -0.223 0.000 0.919 159 S CB -0.540 62.248 63.200 -0.686 0.000 0.780 159 S HN 0.763 nan 8.310 nan 0.000 0.507 160 S N 1.663 117.322 115.700 -0.068 0.000 2.624 160 S HA 0.340 5.011 4.470 0.336 0.000 0.263 160 S C 1.350 176.008 174.600 0.096 0.000 1.287 160 S CA -0.042 58.164 58.200 0.010 0.000 0.990 160 S CB 1.061 64.274 63.200 0.021 0.000 0.950 160 S HN 0.480 nan 8.310 nan 0.000 0.561 161 S N 0.634 116.376 115.700 0.070 0.000 2.402 161 S HA -0.123 4.548 4.470 0.336 0.000 0.229 161 S C 1.813 176.435 174.600 0.036 0.000 1.021 161 S CA 0.943 59.173 58.200 0.051 0.000 0.974 161 S CB -1.117 62.099 63.200 0.026 0.000 0.800 161 S HN 1.113 nan 8.310 nan 0.000 0.484 162 S N -0.638 115.092 115.700 0.050 0.000 2.558 162 S HA 0.245 4.916 4.470 0.336 0.000 0.217 162 S C 0.819 175.296 174.600 -0.205 0.000 0.975 162 S CA -0.488 57.671 58.200 -0.069 0.000 0.912 162 S CB -0.444 62.704 63.200 -0.085 0.000 0.776 162 S HN 0.570 nan 8.310 nan 0.000 0.526 163 Y N -0.340 119.911 120.300 -0.083 0.000 2.955 163 Y HA 0.420 5.170 4.550 0.334 0.000 0.238 163 Y C 1.348 177.151 175.900 -0.162 0.000 0.940 163 Y CA -0.203 57.824 58.100 -0.123 0.000 1.389 163 Y CB -0.426 38.031 38.460 -0.006 0.000 1.100 163 Y HN 0.180 nan 8.280 nan 0.000 0.558 164 W N 0.401 121.824 121.300 0.204 0.000 3.211 164 W HA 0.349 5.211 4.660 0.336 0.000 0.292 164 W C 1.200 177.768 176.519 0.081 0.000 1.268 164 W CA 0.707 58.129 57.345 0.128 0.000 1.702 164 W CB -0.110 29.441 29.460 0.152 0.000 1.092 164 W HN 0.658 nan 8.180 nan 0.000 0.643 165 G N 1.355 110.304 108.800 0.249 0.000 2.582 165 G HA2 -0.463 3.698 3.960 0.336 0.000 0.288 165 G HA3 -0.463 3.698 3.960 0.336 0.000 0.288 165 G C 1.172 176.154 174.900 0.138 0.000 1.247 165 G CA 1.170 46.356 45.100 0.144 0.000 0.972 165 G HN 0.425 nan 8.290 nan 0.000 0.557 166 S N -1.291 114.479 115.700 0.116 0.000 2.515 166 S HA 0.006 4.678 4.470 0.336 0.000 0.231 166 S C 2.117 176.791 174.600 0.123 0.000 0.987 166 S CA 2.133 60.397 58.200 0.107 0.000 0.936 166 S CB -0.388 62.859 63.200 0.078 0.000 0.766 166 S HN 0.993 nan 8.310 nan 0.000 0.528 167 T N 1.697 116.349 114.554 0.163 0.000 2.759 167 T HA 0.009 4.561 4.350 0.336 0.000 0.269 167 T C 0.822 175.599 174.700 0.128 0.000 1.042 167 T CA 1.169 63.354 62.100 0.142 0.000 1.140 167 T CB -0.391 68.634 68.868 0.261 0.000 0.864 167 T HN 0.411 nan 8.240 nan 0.000 0.455 168 V N 2.402 122.413 119.914 0.162 0.000 2.546 168 V HA 0.387 4.708 4.120 0.336 0.000 0.284 168 V C -0.464 175.765 176.094 0.224 0.000 1.050 168 V CA -0.546 61.832 62.300 0.130 0.000 0.981 168 V CB 0.911 32.783 31.823 0.083 0.000 0.990 168 V HN 0.080 nan 8.190 nan 0.000 0.474 169 K N 4.300 124.812 120.400 0.186 0.000 2.295 169 K HA 0.370 4.891 4.320 0.336 0.000 0.239 169 K C 0.452 177.098 176.600 0.076 0.000 0.991 169 K CA -0.786 55.590 56.287 0.149 0.000 0.845 169 K CB 1.156 33.667 32.500 0.018 0.000 1.197 169 K HN 0.644 nan 8.250 nan 0.000 0.441 170 N N 0.390 118.973 118.700 -0.196 0.000 2.512 170 N HA -0.118 4.823 4.740 0.336 0.000 0.183 170 N C 0.742 176.156 175.510 -0.161 0.000 1.073 170 N CA 0.865 53.711 53.050 -0.340 0.000 0.911 170 N CB 0.122 38.290 38.487 -0.532 0.000 0.964 170 N HN 0.518 nan 8.380 nan 0.000 0.447 171 S N -1.231 114.394 115.700 -0.124 0.000 2.701 171 S HA 0.211 4.883 4.470 0.336 0.000 0.220 171 S C 0.424 175.025 174.600 0.002 0.000 0.954 171 S CA -0.224 57.917 58.200 -0.098 0.000 0.936 171 S CB -0.305 62.795 63.200 -0.168 0.000 0.777 171 S HN 0.135 nan 8.310 nan 0.000 0.518 172 M N 0.691 120.299 119.600 0.012 0.000 2.690 172 M HA 0.565 5.247 4.480 0.336 0.000 0.302 172 M C -1.388 174.943 176.300 0.051 0.000 1.234 172 M CA -0.834 54.485 55.300 0.032 0.000 0.853 172 M CB 2.539 35.134 32.600 -0.009 0.000 1.748 172 M HN -0.143 nan 8.290 nan 0.000 0.469 173 V N 0.718 120.678 119.914 0.076 0.000 2.487 173 V HA 0.421 4.743 4.120 0.336 0.000 0.298 173 V C -0.838 175.344 176.094 0.147 0.000 1.028 173 V CA -0.801 61.551 62.300 0.087 0.000 0.860 173 V CB 1.653 33.503 31.823 0.046 0.000 0.991 173 V HN 0.958 nan 8.190 nan 0.000 0.427 174 c N 3.898 122.555 118.600 0.095 0.000 2.370 174 c HA 0.951 5.723 4.570 0.336 0.000 0.354 174 c C 0.553 174.726 174.090 0.137 0.000 1.218 174 c CA -0.441 55.962 56.329 0.123 0.000 2.154 174 c CB 0.586 43.155 42.510 0.098 0.000 2.391 174 c HN 1.052 nan 8.230 nan 0.000 0.540 175 A N 2.089 125.045 122.820 0.225 0.000 2.520 175 A HA 0.877 5.399 4.320 0.336 0.000 0.298 175 A C 0.116 177.778 177.584 0.131 0.000 1.051 175 A CA 0.488 52.592 52.037 0.112 0.000 0.690 175 A CB 0.863 19.861 19.000 -0.004 0.000 1.281 175 A HN 2.388 nan 8.150 nan 0.000 0.402 176 G N 1.095 109.919 108.800 0.040 0.000 2.669 176 G HA2 0.393 4.554 3.960 0.336 0.000 0.250 176 G HA3 0.393 4.554 3.960 0.336 0.000 0.250 176 G C 1.494 176.449 174.900 0.091 0.000 1.247 176 G CA 1.555 46.681 45.100 0.042 0.000 0.958 176 G HN 2.870 nan 8.290 nan 0.000 0.559 177 G N -0.117 108.744 108.800 0.102 0.000 2.143 177 G HA2 -0.053 4.109 3.960 0.336 0.000 0.249 177 G HA3 -0.053 4.109 3.960 0.336 0.000 0.249 177 G C 0.824 175.752 174.900 0.046 0.000 0.981 177 G CA 1.509 46.666 45.100 0.094 0.000 0.665 177 G HN 2.210 nan 8.290 nan 0.000 0.528 178 D N -0.118 120.307 120.400 0.041 0.000 2.355 178 D HA 0.327 5.169 4.640 0.336 0.000 0.218 178 D C 1.909 178.216 176.300 0.012 0.000 1.004 178 D CA 0.957 54.974 54.000 0.029 0.000 0.880 178 D CB -0.617 40.206 40.800 0.039 0.000 0.911 178 D HN 1.600 nan 8.370 nan 0.000 0.528 179 G N -0.699 108.106 108.800 0.007 0.000 2.176 179 G HA2 -0.310 3.851 3.960 0.336 0.000 0.253 179 G HA3 -0.310 3.851 3.960 0.336 0.000 0.253 179 G C 0.905 175.813 174.900 0.012 0.000 0.979 179 G CA 0.444 45.543 45.100 -0.002 0.000 0.641 179 G HN 0.384 nan 8.290 nan 0.000 0.530 180 V N -0.110 119.820 119.914 0.026 0.000 2.996 180 V HA 0.367 4.688 4.120 0.336 0.000 0.235 180 V C 1.340 177.460 176.094 0.044 0.000 1.205 180 V CA 1.289 63.609 62.300 0.034 0.000 1.225 180 V CB 0.183 32.028 31.823 0.038 0.000 0.995 180 V HN 0.340 nan 8.190 nan 0.000 0.484 181 R N 0.839 121.370 120.500 0.051 0.000 2.589 181 R HA 0.726 5.268 4.340 0.336 0.000 0.293 181 R C -0.685 175.650 176.300 0.059 0.000 0.963 181 R CA 0.192 56.328 56.100 0.060 0.000 0.905 181 R CB 1.961 32.303 30.300 0.070 0.000 1.144 181 R HN 0.526 nan 8.270 nan 0.000 0.459 182 S N -0.283 115.455 115.700 0.064 0.000 2.627 182 S HA 0.461 5.133 4.470 0.336 0.000 0.268 182 S C -0.281 174.360 174.600 0.069 0.000 1.130 182 S CA -0.956 57.286 58.200 0.069 0.000 0.819 182 S CB 0.956 64.193 63.200 0.062 0.000 1.100 182 S HN 0.707 nan 8.310 nan 0.000 0.465 183 G N -0.605 108.232 108.800 0.062 0.000 2.667 183 G HA2 0.531 4.693 3.960 0.336 0.000 0.250 183 G HA3 0.531 4.693 3.960 0.336 0.000 0.250 183 G C -0.085 174.843 174.900 0.046 0.000 1.212 183 G CA 0.035 45.161 45.100 0.044 0.000 0.874 183 G HN 1.233 nan 8.290 nan 0.000 0.561 184 c N -1.112 117.526 118.600 0.063 0.000 3.336 184 c HA 0.549 5.320 4.570 0.336 0.000 0.339 184 c C -0.676 173.477 174.090 0.105 0.000 1.468 184 c CA -0.698 55.678 56.329 0.079 0.000 1.287 184 c CB 0.998 43.554 42.510 0.077 0.000 1.682 184 c HN 0.801 nan 8.230 nan 0.000 0.451 185 Q N 0.659 120.528 119.800 0.115 0.000 2.330 185 Q HA 0.435 4.976 4.340 0.336 0.000 0.279 185 Q C 0.973 177.083 176.000 0.184 0.000 1.024 185 Q CA 2.034 57.923 55.803 0.145 0.000 0.900 185 Q CB 0.367 29.185 28.738 0.134 0.000 1.221 185 Q HN 1.513 nan 8.270 nan 0.000 0.396 186 G N 2.354 111.288 108.800 0.223 0.000 2.194 186 G HA2 -0.232 3.930 3.960 0.336 0.000 0.236 186 G HA3 -0.232 3.930 3.960 0.336 0.000 0.236 186 G C 0.448 175.568 174.900 0.367 0.000 0.987 186 G CA 0.172 45.464 45.100 0.320 0.000 0.635 186 G HN 0.640 nan 8.290 nan 0.000 0.520 187 D N 0.916 121.458 120.400 0.237 0.000 2.305 187 D HA 0.157 4.999 4.640 0.336 0.000 0.206 187 D C 1.449 177.834 176.300 0.143 0.000 0.974 187 D CA 0.764 54.878 54.000 0.191 0.000 0.871 187 D CB 0.003 40.874 40.800 0.118 0.000 0.947 187 D HN 0.366 nan 8.370 nan 0.000 0.516 188 S N -0.357 115.424 115.700 0.135 0.000 2.599 188 S HA 0.220 4.891 4.470 0.336 0.000 0.303 188 S C 1.601 176.195 174.600 -0.010 0.000 1.267 188 S CA 0.936 59.188 58.200 0.087 0.000 1.055 188 S CB 0.718 64.022 63.200 0.175 0.000 0.790 188 S HN 0.502 nan 8.310 nan 0.000 0.500 189 G N 2.145 110.907 108.800 -0.063 0.000 2.284 189 G HA2 -0.209 3.953 3.960 0.336 0.000 0.247 189 G HA3 -0.209 3.953 3.960 0.336 0.000 0.247 189 G C 0.468 175.362 174.900 -0.009 0.000 1.012 189 G CA 0.113 45.159 45.100 -0.090 0.000 0.618 189 G HN 1.158 nan 8.290 nan 0.000 0.521 190 G N 1.053 109.879 108.800 0.044 0.000 2.616 190 G HA2 0.592 4.753 3.960 0.336 0.000 0.268 190 G HA3 0.592 4.753 3.960 0.336 0.000 0.268 190 G C -1.934 172.967 174.900 0.002 0.000 1.213 190 G CA -0.188 44.941 45.100 0.049 0.000 0.926 190 G HN 0.395 nan 8.290 nan 0.000 0.523 191 P HA 0.241 nan 4.420 nan 0.000 0.282 191 P C -0.936 176.114 177.300 -0.415 0.000 1.249 191 P CA -0.521 62.382 63.100 -0.327 0.000 0.806 191 P CB 1.823 33.141 31.700 -0.637 0.000 0.984 192 L N 4.611 125.565 121.223 -0.448 0.000 2.262 192 L HA 0.328 4.870 4.340 0.336 0.000 0.288 192 L C -0.090 176.532 176.870 -0.414 0.000 1.035 192 L CA -0.346 54.152 54.840 -0.570 0.000 0.820 192 L CB -0.093 41.382 42.059 -0.972 0.000 1.204 192 L HN 0.352 nan 8.230 nan 0.000 0.424 193 H N 4.512 123.503 119.070 -0.131 0.000 2.552 193 H HA 0.369 5.122 4.556 0.329 0.000 0.311 193 H C -0.790 174.696 175.328 0.263 0.000 1.071 193 H CA -0.569 55.542 56.048 0.105 0.000 1.307 193 H CB 0.992 30.781 29.762 0.044 0.000 1.416 193 H HN 0.580 nan 8.280 nan 0.000 0.464 194 c N 4.181 122.993 118.600 0.353 0.000 2.455 194 c HA 0.204 4.976 4.570 0.336 0.000 0.320 194 c C 0.420 174.521 174.090 0.019 0.000 1.226 194 c CA -0.970 55.427 56.329 0.114 0.000 1.569 194 c CB 1.095 43.438 42.510 -0.277 0.000 2.200 194 c HN 0.639 nan 8.230 nan 0.000 0.491 195 L N 4.393 125.504 121.223 -0.186 0.000 2.325 195 L HA 0.603 5.145 4.340 0.336 0.000 0.284 195 L C -0.476 176.269 176.870 -0.208 0.000 1.089 195 L CA 0.668 55.245 54.840 -0.438 0.000 0.836 195 L CB 0.254 41.977 42.059 -0.560 0.000 1.184 195 L HN 0.582 nan 8.230 nan 0.000 0.444 196 V N 5.176 125.008 119.914 -0.138 0.000 2.577 196 V HA 0.403 4.724 4.120 0.336 0.000 0.303 196 V C 0.091 176.161 176.094 -0.041 0.000 1.042 196 V CA -1.065 61.195 62.300 -0.066 0.000 0.872 196 V CB 1.644 33.462 31.823 -0.009 0.000 0.998 196 V HN 0.776 nan 8.190 nan 0.000 0.423 197 N N 3.655 122.333 118.700 -0.036 0.000 2.708 197 N HA -0.243 4.698 4.740 0.336 0.000 0.251 197 N C 1.203 176.694 175.510 -0.031 0.000 1.017 197 N CA 1.583 54.618 53.050 -0.025 0.000 0.742 197 N CB -0.850 37.634 38.487 -0.007 0.000 0.943 197 N HN 1.613 nan 8.380 nan 0.000 0.539 198 G N -1.796 106.968 108.800 -0.060 0.000 2.195 198 G HA2 -0.288 3.873 3.960 0.336 0.000 0.246 198 G HA3 -0.288 3.873 3.960 0.336 0.000 0.246 198 G C -0.265 174.595 174.900 -0.068 0.000 0.984 198 G CA 0.371 45.435 45.100 -0.060 0.000 0.633 198 G HN 0.424 nan 8.290 nan 0.000 0.525 199 Q N -0.517 119.243 119.800 -0.068 0.000 2.356 199 Q HA 0.559 5.101 4.340 0.336 0.000 0.270 199 Q C -0.973 175.008 176.000 -0.031 0.000 1.058 199 Q CA -0.850 54.947 55.803 -0.011 0.000 0.802 199 Q CB 1.626 30.390 28.738 0.044 0.000 1.303 199 Q HN 0.289 nan 8.270 nan 0.000 0.444 200 Y N 0.642 121.022 120.300 0.133 0.000 2.359 200 Y HA 0.415 5.170 4.550 0.340 0.000 0.330 200 Y C 0.427 176.462 175.900 0.225 0.000 1.143 200 Y CA 0.189 58.419 58.100 0.217 0.000 1.318 200 Y CB 1.071 39.708 38.460 0.296 0.000 1.234 200 Y HN 0.623 nan 8.280 nan 0.000 0.522 201 A N 2.212 125.276 122.820 0.408 0.000 2.454 201 A HA 0.702 5.223 4.320 0.336 0.000 0.302 201 A C -1.484 176.319 177.584 0.365 0.000 1.079 201 A CA -0.811 51.424 52.037 0.331 0.000 0.731 201 A CB 1.086 20.239 19.000 0.256 0.000 1.299 201 A HN 0.447 nan 8.150 nan 0.000 0.413 202 V N 3.459 123.486 119.914 0.187 0.000 2.338 202 V HA 0.149 4.470 4.120 0.336 0.000 0.255 202 V C 0.844 176.938 176.094 0.001 0.000 1.082 202 V CA 0.070 62.411 62.300 0.068 0.000 0.951 202 V CB -0.597 31.232 31.823 0.011 0.000 1.102 202 V HN 1.001 nan 8.190 nan 0.000 0.489 203 H N 3.007 122.036 119.070 -0.068 0.000 2.544 203 H HA 0.237 4.993 4.556 0.333 0.000 0.269 203 H C 1.118 176.389 175.328 -0.095 0.000 0.970 203 H CA 0.692 56.699 56.048 -0.068 0.000 1.219 203 H CB 1.263 30.977 29.762 -0.081 0.000 1.421 203 H HN 0.676 nan 8.280 nan 0.000 0.555 204 G N 0.380 109.140 108.800 -0.068 0.000 2.612 204 G HA2 0.447 4.609 3.960 0.336 0.000 0.298 204 G HA3 0.447 4.609 3.960 0.336 0.000 0.298 204 G C -1.370 173.543 174.900 0.022 0.000 1.336 204 G CA -0.357 44.712 45.100 -0.052 0.000 0.953 204 G HN -0.018 nan 8.290 nan 0.000 0.482 205 V N 1.256 121.248 119.914 0.129 0.000 2.378 205 V HA 0.326 4.647 4.120 0.336 0.000 0.288 205 V C 0.428 176.630 176.094 0.179 0.000 1.016 205 V CA -0.680 61.679 62.300 0.099 0.000 0.840 205 V CB 1.339 33.151 31.823 -0.017 0.000 0.994 205 V HN 0.832 nan 8.190 nan 0.000 0.431 206 T N 3.526 118.208 114.554 0.213 0.000 2.822 206 T HA 0.017 4.569 4.350 0.336 0.000 0.288 206 T C 1.053 175.701 174.700 -0.087 0.000 0.991 206 T CA 0.927 62.995 62.100 -0.053 0.000 1.176 206 T CB 0.813 69.681 68.868 0.001 0.000 0.951 206 T HN 0.820 nan 8.240 nan 0.000 0.526 207 S N 2.444 118.014 115.700 -0.217 0.000 2.811 207 S HA 0.463 5.135 4.470 0.336 0.000 0.237 207 S C -0.106 174.559 174.600 0.107 0.000 1.038 207 S CA -0.365 57.854 58.200 0.032 0.000 0.881 207 S CB 0.216 63.437 63.200 0.035 0.000 0.815 207 S HN 0.685 nan 8.310 nan 0.000 0.582 208 F N 0.979 120.794 119.950 -0.225 0.000 2.686 208 F HA 0.793 5.520 4.527 0.333 0.000 0.311 208 F C -0.909 174.806 175.800 -0.142 0.000 1.128 208 F CA -1.297 56.590 58.000 -0.187 0.000 0.946 208 F CB 1.342 40.222 39.000 -0.201 0.000 1.336 208 F HN 0.060 nan 8.300 nan 0.000 0.457 209 V N -1.448 118.619 119.914 0.256 0.000 3.126 209 V HA 0.744 5.066 4.120 0.336 0.000 0.314 209 V C 0.038 176.468 176.094 0.560 0.000 1.138 209 V CA -0.843 61.661 62.300 0.339 0.000 1.034 209 V CB 1.053 32.978 31.823 0.171 0.000 1.075 209 V HN 1.190 nan 8.190 nan 0.000 0.442 210 S N 0.321 116.342 115.700 0.535 0.000 2.558 210 S HA 0.118 4.790 4.470 0.336 0.000 0.291 210 S C 1.314 176.026 174.600 0.187 0.000 1.306 210 S CA 0.261 58.645 58.200 0.308 0.000 1.056 210 S CB 0.228 63.426 63.200 -0.003 0.000 0.836 210 S HN 0.816 nan 8.310 nan 0.000 0.504 211 R N 3.322 123.906 120.500 0.141 0.000 2.241 211 R HA -0.027 4.515 4.340 0.336 0.000 0.224 211 R C 1.942 178.267 176.300 0.041 0.000 1.101 211 R CA 0.872 57.017 56.100 0.076 0.000 0.995 211 R CB -0.330 30.001 30.300 0.052 0.000 0.870 211 R HN 0.620 nan 8.270 nan 0.000 0.463 212 L N -0.116 121.118 121.223 0.018 0.000 2.109 212 L HA 0.004 4.546 4.340 0.336 0.000 0.207 212 L C 0.885 177.759 176.870 0.007 0.000 1.086 212 L CA 0.919 55.756 54.840 -0.005 0.000 0.760 212 L CB 0.055 42.089 42.059 -0.043 0.000 0.910 212 L HN 0.360 nan 8.230 nan 0.000 0.437 213 G N -3.945 104.869 108.800 0.023 0.000 2.338 213 G HA2 0.116 4.277 3.960 0.336 0.000 0.295 213 G HA3 0.116 4.277 3.960 0.336 0.000 0.295 213 G C -0.246 174.685 174.900 0.051 0.000 1.461 213 G CA -0.317 44.802 45.100 0.031 0.000 0.817 213 G HN -0.114 nan 8.290 nan 0.000 0.556 214 c N 0.138 118.771 118.600 0.055 0.000 2.541 214 c HA 0.093 4.865 4.570 0.336 0.000 0.282 214 c C 1.444 175.568 174.090 0.055 0.000 1.263 214 c CA 0.963 57.331 56.329 0.066 0.000 1.709 214 c CB -0.778 41.770 42.510 0.062 0.000 2.097 214 c HN 0.765 nan 8.230 nan 0.000 0.480 215 N N 1.326 120.050 118.700 0.039 0.000 2.719 215 N HA 0.274 5.216 4.740 0.336 0.000 0.243 215 N C -1.252 174.262 175.510 0.006 0.000 1.104 215 N CA 0.309 53.377 53.050 0.030 0.000 0.981 215 N CB 0.572 39.077 38.487 0.031 0.000 1.290 215 N HN 0.242 nan 8.380 nan 0.000 0.513 216 V N 1.620 121.527 119.914 -0.011 0.000 2.487 216 V HA 0.259 4.580 4.120 0.336 0.000 0.298 216 V C 0.323 176.368 176.094 -0.082 0.000 1.028 216 V CA -0.723 61.544 62.300 -0.055 0.000 0.860 216 V CB 1.749 33.520 31.823 -0.086 0.000 0.991 216 V HN 0.528 nan 8.190 nan 0.000 0.427 217 T N 5.670 120.169 114.554 -0.092 0.000 2.908 217 T HA 0.186 4.738 4.350 0.336 0.000 0.301 217 T C 0.956 175.525 174.700 -0.217 0.000 1.019 217 T CA 0.098 62.129 62.100 -0.116 0.000 1.152 217 T CB -0.046 68.761 68.868 -0.101 0.000 0.966 217 T HN 0.769 nan 8.240 nan 0.000 0.540 218 R N 0.147 120.493 120.500 -0.257 0.000 3.951 218 R HA -0.134 4.408 4.340 0.336 0.000 0.352 218 R C -0.412 175.643 176.300 -0.409 0.000 1.178 218 R CA 0.780 56.564 56.100 -0.527 0.000 0.949 218 R CB -0.958 28.813 30.300 -0.881 0.000 1.452 218 R HN 0.471 nan 8.270 nan 0.000 0.540 219 K N 0.780 121.020 120.400 -0.266 0.000 2.682 219 K HA 0.261 4.783 4.320 0.336 0.000 0.189 219 K C -2.349 174.338 176.600 0.145 0.000 1.062 219 K CA -1.603 54.482 56.287 -0.336 0.000 0.997 219 K CB 1.558 33.739 32.500 -0.531 0.000 1.405 219 K HN 0.055 nan 8.250 nan 0.000 0.588 220 P HA -0.026 nan 4.420 nan 0.000 0.269 220 P C -0.132 177.375 177.300 0.344 0.000 1.217 220 P CA 0.018 63.307 63.100 0.315 0.000 0.783 220 P CB 0.418 32.303 31.700 0.309 0.000 0.898 221 T N 0.899 115.539 114.554 0.143 0.000 2.930 221 T HA 0.212 4.763 4.350 0.336 0.000 0.306 221 T C 0.300 174.778 174.700 -0.370 0.000 1.045 221 T CA -0.074 61.954 62.100 -0.119 0.000 1.134 221 T CB 0.069 68.839 68.868 -0.163 0.000 0.961 221 T HN 0.111 nan 8.240 nan 0.000 0.545 222 V N 3.927 123.346 119.914 -0.824 0.000 2.513 222 V HA 0.627 4.949 4.120 0.336 0.000 0.299 222 V C -0.687 174.778 176.094 -1.047 0.000 1.035 222 V CA -0.837 60.887 62.300 -0.961 0.000 0.889 222 V CB 1.128 31.910 31.823 -1.734 0.000 0.988 222 V HN 0.727 nan 8.190 nan 0.000 0.440 223 F N 0.282 120.029 119.950 -0.339 0.000 2.563 223 F HA 0.514 5.233 4.527 0.321 0.000 0.316 223 F C 0.710 176.426 175.800 -0.140 0.000 1.076 223 F CA -0.801 57.081 58.000 -0.196 0.000 0.921 223 F CB 1.745 40.667 39.000 -0.129 0.000 1.209 223 F HN 0.329 nan 8.300 nan 0.000 0.462 224 T N 1.803 116.394 114.554 0.061 0.000 2.888 224 T HA 0.092 4.644 4.350 0.336 0.000 0.301 224 T C 0.264 175.030 174.700 0.109 0.000 1.001 224 T CA -0.272 61.853 62.100 0.041 0.000 1.147 224 T CB 0.149 68.963 68.868 -0.091 0.000 0.931 224 T HN 0.491 nan 8.240 nan 0.000 0.541 225 R N 3.658 124.247 120.500 0.149 0.000 2.291 225 R HA 0.185 4.726 4.340 0.336 0.000 0.333 225 R C 1.013 177.432 176.300 0.198 0.000 1.082 225 R CA -0.273 55.906 56.100 0.132 0.000 0.948 225 R CB -0.103 30.242 30.300 0.075 0.000 1.009 225 R HN 0.524 nan 8.270 nan 0.000 0.460 226 V N 3.170 123.158 119.914 0.123 0.000 2.332 226 V HA -0.295 4.026 4.120 0.336 0.000 0.248 226 V C 2.156 178.320 176.094 0.116 0.000 1.055 226 V CA 2.366 64.742 62.300 0.127 0.000 1.038 226 V CB -0.462 31.371 31.823 0.015 0.000 0.651 226 V HN 0.955 nan 8.190 nan 0.000 0.450 227 S N 0.633 116.340 115.700 0.011 0.000 2.547 227 S HA 0.021 4.693 4.470 0.336 0.000 0.235 227 S C 1.763 176.334 174.600 -0.047 0.000 0.980 227 S CA 0.961 59.144 58.200 -0.029 0.000 0.941 227 S CB -0.270 62.894 63.200 -0.059 0.000 0.763 227 S HN 0.577 nan 8.310 nan 0.000 0.532 228 A N -0.221 122.548 122.820 -0.085 0.000 2.208 228 A HA 0.354 4.876 4.320 0.336 0.000 0.209 228 A C 0.951 178.197 177.584 -0.563 0.000 1.161 228 A CA 0.186 52.018 52.037 -0.341 0.000 0.782 228 A CB -0.401 18.293 19.000 -0.509 0.000 0.816 228 A HN 0.650 nan 8.150 nan 0.000 0.477 229 Y N -1.295 119.039 120.300 0.057 0.000 2.641 229 Y HA 0.264 5.020 4.550 0.343 0.000 0.248 229 Y C 1.496 177.509 175.900 0.188 0.000 1.170 229 Y CA -0.904 57.294 58.100 0.164 0.000 1.201 229 Y CB 0.355 38.923 38.460 0.180 0.000 1.232 229 Y HN 0.122 nan 8.280 nan 0.000 0.537 230 I N -0.547 120.121 120.570 0.163 0.000 2.226 230 I HA -0.266 4.106 4.170 0.336 0.000 0.245 230 I C 2.049 178.212 176.117 0.077 0.000 1.100 230 I CA 1.401 62.757 61.300 0.093 0.000 1.374 230 I CB -1.159 36.857 38.000 0.027 0.000 1.057 230 I HN 0.131 nan 8.210 nan 0.000 0.413 231 S N -0.150 115.602 115.700 0.086 0.000 2.355 231 S HA -0.221 4.451 4.470 0.336 0.000 0.222 231 S C 1.680 176.330 174.600 0.084 0.000 1.031 231 S CA 1.194 59.430 58.200 0.061 0.000 0.993 231 S CB -0.546 62.690 63.200 0.060 0.000 0.859 231 S HN 0.582 nan 8.310 nan 0.000 0.453 232 W N 2.477 123.795 121.300 0.029 0.000 2.317 232 W HA -0.188 4.668 4.660 0.326 0.000 0.318 232 W C 1.748 178.251 176.519 -0.026 0.000 1.227 232 W CA 1.368 58.736 57.345 0.039 0.000 1.269 232 W CB -0.706 28.879 29.460 0.208 0.000 1.155 232 W HN 0.197 nan 8.180 nan 0.000 0.484 233 I N 0.938 121.478 120.570 -0.050 0.000 2.151 233 I HA -0.433 3.939 4.170 0.336 0.000 0.243 233 I C 2.204 178.060 176.117 -0.435 0.000 1.080 233 I CA 1.882 62.973 61.300 -0.348 0.000 1.339 233 I CB -0.827 37.129 38.000 -0.073 0.000 1.039 233 I HN 0.087 nan 8.210 nan 0.000 0.409 234 N N 0.804 119.352 118.700 -0.254 0.000 2.188 234 N HA -0.141 4.801 4.740 0.336 0.000 0.184 234 N C 1.578 176.921 175.510 -0.279 0.000 1.018 234 N CA 1.083 53.990 53.050 -0.238 0.000 0.858 234 N CB -0.575 37.834 38.487 -0.130 0.000 0.989 234 N HN 0.346 nan 8.380 nan 0.000 0.426 235 N N 0.589 119.122 118.700 -0.278 0.000 2.120 235 N HA -0.077 4.865 4.740 0.336 0.000 0.188 235 N C 1.851 177.143 175.510 -0.363 0.000 1.024 235 N CA 0.565 53.459 53.050 -0.259 0.000 0.852 235 N CB -0.452 37.914 38.487 -0.202 0.000 1.003 235 N HN 0.034 nan 8.380 nan 0.000 0.424 236 V N 1.653 121.209 119.914 -0.597 0.000 2.295 236 V HA -0.155 4.166 4.120 0.336 0.000 0.246 236 V C 2.278 178.030 176.094 -0.569 0.000 1.049 236 V CA 1.206 63.122 62.300 -0.640 0.000 1.024 236 V CB -0.365 30.865 31.823 -0.989 0.000 0.648 236 V HN 0.217 nan 8.190 nan 0.000 0.447 237 I N 0.377 120.521 120.570 -0.711 0.000 2.315 237 I HA -0.209 4.163 4.170 0.336 0.000 0.248 237 I C 2.596 178.547 176.117 -0.277 0.000 1.117 237 I CA 1.401 62.270 61.300 -0.719 0.000 1.404 237 I CB -0.503 37.034 38.000 -0.772 0.000 1.071 237 I HN 0.286 nan 8.210 nan 0.000 0.419 238 A N 0.416 123.098 122.820 -0.230 0.000 1.969 238 A HA -0.173 4.349 4.320 0.336 0.000 0.218 238 A C 2.379 179.919 177.584 -0.073 0.000 1.169 238 A CA 1.912 53.877 52.037 -0.119 0.000 0.635 238 A CB -0.568 18.364 19.000 -0.114 0.000 0.810 238 A HN 0.517 nan 8.150 nan 0.000 0.445 239 S N -1.044 114.600 115.700 -0.094 0.000 2.548 239 S HA 0.134 4.806 4.470 0.336 0.000 0.215 239 S C 0.627 175.233 174.600 0.010 0.000 0.976 239 S CA -0.336 57.837 58.200 -0.046 0.000 0.908 239 S CB -0.092 63.068 63.200 -0.068 0.000 0.781 239 S HN 0.478 nan 8.310 nan 0.000 0.519 240 N N 0.000 118.736 118.700 0.060 0.000 1.763 240 N HA 0.000 4.941 4.740 0.336 0.000 0.220 240 N CA 0.000 53.163 53.050 0.189 0.000 0.885 240 N CB 0.000 38.709 38.487 0.369 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667