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 3e3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ 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 0.000 176.121 176.094 0.045 0.000 1.182 1 V CA 0.000 62.325 62.300 0.041 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 V N 3.249 123.193 119.914 0.050 0.000 2.465 2 V HA 0.724 5.060 4.120 0.361 0.000 0.279 2 V C 1.301 177.425 176.094 0.050 0.000 1.045 2 V CA 0.892 63.221 62.300 0.048 0.000 0.938 2 V CB 1.150 33.001 31.823 0.046 0.000 0.986 2 V HN 1.643 nan 8.190 nan 0.000 0.467 3 G N 3.523 112.352 108.800 0.049 0.000 2.160 3 G HA2 -0.150 4.026 3.960 0.361 0.000 0.251 3 G HA3 -0.150 4.026 3.960 0.361 0.000 0.251 3 G C 0.487 175.427 174.900 0.067 0.000 1.008 3 G CA 0.084 45.217 45.100 0.054 0.000 0.724 3 G HN 1.311 nan 8.290 nan 0.000 0.514 4 G N -1.016 107.821 108.800 0.063 0.000 2.557 4 G HA2 0.833 5.009 3.960 0.361 0.000 0.292 4 G HA3 0.833 5.009 3.960 0.361 0.000 0.292 4 G C 0.288 175.231 174.900 0.073 0.000 1.237 4 G CA 0.632 45.776 45.100 0.074 0.000 0.978 4 G HN 1.403 nan 8.290 nan 0.000 0.498 5 T N -2.677 111.927 114.554 0.084 0.000 2.916 5 T HA 0.532 5.098 4.350 0.361 0.000 0.292 5 T C -0.431 174.305 174.700 0.060 0.000 1.055 5 T CA -0.744 61.400 62.100 0.074 0.000 1.009 5 T CB 2.220 71.142 68.868 0.090 0.000 1.118 5 T HN 0.556 nan 8.240 nan 0.000 0.497 6 E N 0.814 121.047 120.200 0.054 0.000 2.366 6 E HA 0.439 5.005 4.350 0.361 0.000 0.266 6 E C 0.240 176.897 176.600 0.095 0.000 1.015 6 E CA -0.643 55.792 56.400 0.057 0.000 0.906 6 E CB 0.426 30.171 29.700 0.075 0.000 0.979 6 E HN 0.853 nan 8.360 nan 0.000 0.443 7 A N 4.641 127.533 122.820 0.120 0.000 2.407 7 A HA 0.100 4.636 4.320 0.361 0.000 0.248 7 A C -0.078 177.615 177.584 0.180 0.000 1.082 7 A CA -0.317 51.824 52.037 0.173 0.000 0.785 7 A CB 0.425 19.591 19.000 0.278 0.000 1.020 7 A HN 0.765 nan 8.150 nan 0.000 0.489 8 Q N 0.395 120.203 119.800 0.014 0.000 2.392 8 Q HA 0.153 4.709 4.340 0.361 0.000 0.262 8 Q C 1.086 177.017 176.000 -0.115 0.000 1.003 8 Q CA -0.306 55.455 55.803 -0.071 0.000 0.888 8 Q CB 0.783 29.436 28.738 -0.140 0.000 1.260 8 Q HN 0.787 nan 8.270 nan 0.000 0.435 9 R N 1.708 122.052 120.500 -0.260 0.000 2.139 9 R HA -0.188 4.368 4.340 0.361 0.000 0.243 9 R C 0.664 176.963 176.300 -0.001 0.000 1.145 9 R CA 1.846 57.762 56.100 -0.306 0.000 0.976 9 R CB 0.117 30.258 30.300 -0.266 0.000 0.866 9 R HN 0.725 nan 8.270 nan 0.000 0.449 10 N N -1.363 117.277 118.700 -0.101 0.000 2.234 10 N HA 0.050 5.007 4.740 0.361 0.000 0.227 10 N C 0.304 175.638 175.510 -0.293 0.000 1.151 10 N CA -0.127 52.818 53.050 -0.175 0.000 0.865 10 N CB 0.755 39.057 38.487 -0.309 0.000 1.066 10 N HN -0.105 nan 8.380 nan 0.000 0.515 11 S N -0.430 115.019 115.700 -0.418 0.000 2.395 11 S HA 0.060 4.746 4.470 0.361 0.000 0.225 11 S C -0.287 173.664 174.600 -1.083 0.000 1.027 11 S CA 0.567 58.232 58.200 -0.891 0.000 0.965 11 S CB -0.154 62.280 63.200 -1.277 0.000 0.812 11 S HN 0.607 nan 8.310 nan 0.000 0.482 12 W N 1.812 122.995 121.300 -0.195 0.000 1.950 12 W HA 0.378 5.258 4.660 0.366 0.000 0.289 12 W C -2.292 174.203 176.519 -0.040 0.000 0.883 12 W CA -1.583 55.638 57.345 -0.207 0.000 2.031 12 W CB 0.507 29.803 29.460 -0.273 0.000 2.266 12 W HN 0.066 nan 8.180 nan 0.000 0.400 13 P HA -0.126 nan 4.420 nan 0.000 0.237 13 P C 1.409 178.804 177.300 0.158 0.000 1.178 13 P CA 1.269 64.441 63.100 0.120 0.000 0.766 13 P CB 0.264 31.980 31.700 0.027 0.000 0.876 14 S N -1.882 113.936 115.700 0.197 0.000 2.558 14 S HA -0.004 4.682 4.470 0.361 0.000 0.217 14 S C 1.079 175.806 174.600 0.213 0.000 0.975 14 S CA -0.294 58.021 58.200 0.192 0.000 0.912 14 S CB -0.711 62.608 63.200 0.199 0.000 0.776 14 S HN 0.065 nan 8.310 nan 0.000 0.526 15 Q N 1.907 121.862 119.800 0.259 0.000 2.311 15 Q HA 0.470 5.027 4.340 0.361 0.000 0.272 15 Q C -0.398 175.779 176.000 0.295 0.000 1.012 15 Q CA -0.262 55.693 55.803 0.254 0.000 0.891 15 Q CB 0.360 29.228 28.738 0.216 0.000 1.201 15 Q HN 0.613 nan 8.270 nan 0.000 0.391 16 I N -0.080 120.668 120.570 0.297 0.000 2.846 16 I HA 0.664 5.050 4.170 0.361 0.000 0.307 16 I C -0.720 175.622 176.117 0.375 0.000 1.053 16 I CA -0.778 60.687 61.300 0.275 0.000 1.050 16 I CB 2.380 40.465 38.000 0.142 0.000 1.239 16 I HN 0.465 nan 8.210 nan 0.000 0.439 17 S N 3.917 119.726 115.700 0.181 0.000 2.433 17 S HA 0.667 5.353 4.470 0.361 0.000 0.310 17 S C -0.819 173.804 174.600 0.039 0.000 1.097 17 S CA -0.567 57.688 58.200 0.092 0.000 1.103 17 S CB 0.540 63.548 63.200 -0.319 0.000 0.992 17 S HN 0.733 nan 8.310 nan 0.000 0.469 18 L N 5.791 127.022 121.223 0.013 0.000 2.264 18 L HA 0.548 5.104 4.340 0.361 0.000 0.289 18 L C -0.496 176.405 176.870 0.051 0.000 1.044 18 L CA 0.452 55.304 54.840 0.021 0.000 0.807 18 L CB 1.030 43.081 42.059 -0.012 0.000 1.192 18 L HN 0.756 nan 8.230 nan 0.000 0.425 19 Q N 4.429 124.343 119.800 0.190 0.000 2.394 19 Q HA 0.458 5.014 4.340 0.361 0.000 0.273 19 Q C -1.677 174.628 176.000 0.508 0.000 1.089 19 Q CA -0.775 55.178 55.803 0.251 0.000 0.812 19 Q CB 2.589 31.428 28.738 0.169 0.000 1.353 19 Q HN 0.663 nan 8.270 nan 0.000 0.438 20 Y N -1.817 118.670 120.300 0.312 0.000 2.549 20 Y HA 0.666 5.421 4.550 0.343 0.000 0.339 20 Y C -0.619 175.278 175.900 -0.005 0.000 1.053 20 Y CA -1.467 56.701 58.100 0.113 0.000 1.105 20 Y CB 1.138 39.483 38.460 -0.191 0.000 1.258 20 Y HN 0.526 nan 8.280 nan 0.000 0.478 21 R N 1.935 122.266 120.500 -0.282 0.000 2.389 21 R HA 0.450 5.006 4.340 0.361 0.000 0.295 21 R C -0.833 175.244 176.300 -0.371 0.000 1.075 21 R CA 0.173 55.769 56.100 -0.840 0.000 1.005 21 R CB 0.477 30.196 30.300 -0.969 0.000 0.987 21 R HN 0.903 nan 8.270 nan 0.000 0.452 22 S N 3.723 119.164 115.700 -0.431 0.000 2.746 22 S HA 0.429 5.115 4.470 0.361 0.000 0.273 22 S C 0.640 175.109 174.600 -0.218 0.000 1.172 22 S CA -0.069 57.999 58.200 -0.219 0.000 1.116 22 S CB 1.193 64.267 63.200 -0.209 0.000 1.057 22 S HN 1.052 nan 8.310 nan 0.000 0.483 23 G N 4.314 113.011 108.800 -0.171 0.000 2.692 23 G HA2 -0.398 3.778 3.960 0.361 0.000 0.339 23 G HA3 -0.398 3.778 3.960 0.361 0.000 0.339 23 G C 1.034 175.808 174.900 -0.210 0.000 1.226 23 G CA 1.020 46.026 45.100 -0.157 0.000 0.979 23 G HN 1.974 nan 8.290 nan 0.000 0.549 24 S N -0.378 115.219 115.700 -0.171 0.000 2.634 24 S HA 0.624 5.310 4.470 0.361 0.000 0.221 24 S C 0.494 174.980 174.600 -0.191 0.000 0.952 24 S CA 0.975 59.079 58.200 -0.160 0.000 0.930 24 S CB 0.536 63.678 63.200 -0.095 0.000 0.780 24 S HN 1.072 nan 8.310 nan 0.000 0.498 25 S N -0.172 115.355 115.700 -0.289 0.000 2.661 25 S HA 0.744 5.431 4.470 0.361 0.000 0.285 25 S C -2.125 172.215 174.600 -0.433 0.000 1.138 25 S CA -0.886 57.177 58.200 -0.229 0.000 0.855 25 S CB 0.929 64.046 63.200 -0.138 0.000 1.136 25 S HN 0.515 nan 8.310 nan 0.000 0.484 26 W N 1.084 122.294 121.300 -0.151 0.000 2.736 26 W HA 0.756 5.632 4.660 0.359 0.000 0.335 26 W C -0.357 176.011 176.519 -0.252 0.000 1.059 26 W CA -0.533 56.696 57.345 -0.194 0.000 1.226 26 W CB 1.863 31.246 29.460 -0.128 0.000 1.416 26 W HN 0.763 nan 8.180 nan 0.000 0.505 27 A N 1.737 124.442 122.820 -0.192 0.000 2.356 27 A HA 0.462 4.998 4.320 0.361 0.000 0.310 27 A C -1.391 176.117 177.584 -0.128 0.000 1.075 27 A CA -0.824 51.056 52.037 -0.261 0.000 0.746 27 A CB 0.545 19.211 19.000 -0.557 0.000 1.221 27 A HN 0.764 nan 8.150 nan 0.000 0.443 28 H N 1.066 120.091 119.070 -0.075 0.000 2.928 28 H HA 0.313 5.013 4.556 0.240 0.000 0.338 28 H C 0.995 176.398 175.328 0.125 0.000 1.047 28 H CA 1.976 58.023 56.048 -0.001 0.000 1.435 28 H CB 1.038 30.760 29.762 -0.066 0.000 1.428 28 H HN 0.609 nan 8.280 nan 0.000 0.590 29 T N 2.762 117.128 114.554 -0.314 0.000 3.010 29 T HA 0.245 4.811 4.350 0.361 0.000 0.252 29 T C -0.466 174.116 174.700 -0.198 0.000 0.963 29 T CA 0.500 62.589 62.100 -0.018 0.000 0.952 29 T CB 0.174 69.255 68.868 0.355 0.000 1.182 29 T HN 0.606 nan 8.240 nan 0.000 0.495 30 c N 0.127 118.447 118.600 -0.465 0.000 3.311 30 c HA 0.778 5.564 4.570 0.361 0.000 0.325 30 c C 0.691 174.763 174.090 -0.030 0.000 1.352 30 c CA -0.966 55.278 56.329 -0.142 0.000 1.308 30 c CB 1.216 43.670 42.510 -0.093 0.000 1.619 30 c HN 0.568 nan 8.230 nan 0.000 0.469 31 G N -0.137 108.756 108.800 0.155 0.000 2.535 31 G HA2 0.759 4.935 3.960 0.361 0.000 0.303 31 G HA3 0.759 4.935 3.960 0.361 0.000 0.303 31 G C -0.200 174.762 174.900 0.103 0.000 1.237 31 G CA 0.312 45.554 45.100 0.237 0.000 0.986 31 G HN 1.401 nan 8.290 nan 0.000 0.494 32 G N -2.108 106.768 108.800 0.126 0.000 2.550 32 G HA2 0.542 4.718 3.960 0.361 0.000 0.293 32 G HA3 0.542 4.718 3.960 0.361 0.000 0.293 32 G C -1.389 173.568 174.900 0.094 0.000 1.402 32 G CA -0.391 44.752 45.100 0.071 0.000 0.784 32 G HN 0.682 nan 8.290 nan 0.000 0.482 33 T N 0.844 115.443 114.554 0.074 0.000 2.809 33 T HA 0.426 4.992 4.350 0.361 0.000 0.284 33 T C -0.485 174.274 174.700 0.098 0.000 0.992 33 T CA -0.321 61.832 62.100 0.088 0.000 0.957 33 T CB 1.528 70.430 68.868 0.057 0.000 0.942 33 T HN 0.534 nan 8.240 nan 0.000 0.439 34 L N 5.701 126.991 121.223 0.111 0.000 2.500 34 L HA 0.343 4.900 4.340 0.361 0.000 0.272 34 L C 0.877 177.811 176.870 0.107 0.000 1.149 34 L CA 0.434 55.339 54.840 0.108 0.000 0.897 34 L CB -0.131 41.989 42.059 0.100 0.000 1.178 34 L HN 0.781 nan 8.230 nan 0.000 0.473 35 I N 0.754 121.394 120.570 0.118 0.000 4.323 35 I HA 0.412 4.798 4.170 0.361 0.000 0.328 35 I C 0.407 176.584 176.117 0.100 0.000 1.310 35 I CA -0.245 61.112 61.300 0.094 0.000 1.186 35 I CB 0.029 38.069 38.000 0.067 0.000 1.130 35 I HN 0.387 nan 8.210 nan 0.000 0.411 36 R N 1.059 121.653 120.500 0.157 0.000 2.855 36 R HA 0.398 4.954 4.340 0.361 0.000 0.266 36 R C 0.065 176.450 176.300 0.142 0.000 1.034 36 R CA -0.625 55.575 56.100 0.166 0.000 0.944 36 R CB 0.928 31.392 30.300 0.273 0.000 1.219 36 R HN 0.059 nan 8.270 nan 0.000 0.474 37 Q N 0.816 120.679 119.800 0.105 0.000 2.364 37 Q HA -0.117 4.439 4.340 0.361 0.000 0.209 37 Q C 0.534 176.554 176.000 0.033 0.000 0.977 37 Q CA 1.475 57.315 55.803 0.062 0.000 0.885 37 Q CB 0.132 28.895 28.738 0.043 0.000 0.941 37 Q HN 0.421 nan 8.270 nan 0.000 0.464 38 N N -1.750 116.974 118.700 0.039 0.000 2.291 38 N HA 0.039 4.995 4.740 0.361 0.000 0.244 38 N C -1.381 173.983 175.510 -0.244 0.000 1.216 38 N CA -0.141 52.840 53.050 -0.116 0.000 0.879 38 N CB 0.040 38.410 38.487 -0.196 0.000 1.167 38 N HN 0.045 nan 8.380 nan 0.000 0.515 39 W N 0.186 121.480 121.300 -0.010 0.000 2.957 39 W HA 0.594 5.464 4.660 0.351 0.000 0.336 39 W C -0.946 175.569 176.519 -0.007 0.000 1.087 39 W CA -0.735 56.600 57.345 -0.017 0.000 1.235 39 W CB 1.914 31.356 29.460 -0.030 0.000 1.399 39 W HN -0.317 nan 8.180 nan 0.000 0.480 40 V N 4.570 124.632 119.914 0.246 0.000 2.555 40 V HA 0.445 4.782 4.120 0.361 0.000 0.302 40 V C -0.135 176.050 176.094 0.152 0.000 1.038 40 V CA -1.108 61.284 62.300 0.153 0.000 0.887 40 V CB 1.768 33.637 31.823 0.075 0.000 0.991 40 V HN 0.602 nan 8.190 nan 0.000 0.434 41 M N 4.247 123.911 119.600 0.106 0.000 2.157 41 M HA 0.570 5.266 4.480 0.361 0.000 0.354 41 M C -0.306 176.009 176.300 0.025 0.000 1.170 41 M CA 0.415 55.761 55.300 0.077 0.000 1.060 41 M CB 1.276 33.917 32.600 0.068 0.000 1.615 41 M HN 0.852 nan 8.290 nan 0.000 0.460 42 T N 2.758 117.302 114.554 -0.017 0.000 2.654 42 T HA 0.805 5.371 4.350 0.361 0.000 0.289 42 T C -1.441 173.157 174.700 -0.169 0.000 1.062 42 T CA -0.491 61.555 62.100 -0.090 0.000 1.041 42 T CB 1.420 70.218 68.868 -0.117 0.000 1.417 42 T HN 0.786 nan 8.240 nan 0.000 0.510 43 A N 0.589 123.248 122.820 -0.269 0.000 2.327 43 A HA 0.706 5.243 4.320 0.361 0.000 0.283 43 A C 1.527 178.804 177.584 -0.512 0.000 1.127 43 A CA 0.257 52.050 52.037 -0.407 0.000 0.810 43 A CB 0.194 18.885 19.000 -0.515 0.000 1.066 43 A HN 1.181 nan 8.150 nan 0.000 0.492 44 A N 1.383 123.808 122.820 -0.660 0.000 1.908 44 A HA -0.208 4.328 4.320 0.361 0.000 0.218 44 A C 1.848 179.019 177.584 -0.688 0.000 1.181 44 A CA 1.968 53.516 52.037 -0.815 0.000 0.627 44 A CB -1.140 16.993 19.000 -1.446 0.000 0.818 44 A HN 1.123 nan 8.150 nan 0.000 0.445 45 H N -1.715 116.943 119.070 -0.686 0.000 2.489 45 H HA -0.098 4.684 4.556 0.376 0.000 0.293 45 H C 1.854 177.150 175.328 -0.054 0.000 1.066 45 H CA 1.410 57.371 56.048 -0.146 0.000 1.305 45 H CB -0.795 28.996 29.762 0.048 0.000 1.386 45 H HN 0.427 nan 8.280 nan 0.000 0.551 46 c N 1.537 119.858 118.600 -0.464 0.000 2.432 46 c HA -0.013 4.773 4.570 0.361 0.000 0.282 46 c C 2.372 176.367 174.090 -0.159 0.000 1.388 46 c CA 0.874 57.030 56.329 -0.287 0.000 1.777 46 c CB -0.689 41.604 42.510 -0.362 0.000 1.882 46 c HN 0.697 nan 8.230 nan 0.000 0.520 47 V N -3.437 116.364 119.914 -0.187 0.000 3.085 47 V HA 0.277 4.613 4.120 0.361 0.000 0.345 47 V C 0.898 177.047 176.094 0.091 0.000 1.397 47 V CA 0.333 62.534 62.300 -0.166 0.000 1.165 47 V CB -0.512 31.078 31.823 -0.388 0.000 1.153 47 V HN 0.168 nan 8.190 nan 0.000 0.495 48 D N 1.955 122.442 120.400 0.144 0.000 2.117 48 D HA -0.065 4.791 4.640 0.361 0.000 0.197 48 D C 1.169 177.580 176.300 0.185 0.000 0.987 48 D CA 1.107 55.232 54.000 0.209 0.000 0.829 48 D CB 0.078 41.035 40.800 0.262 0.000 0.961 48 D HN 0.531 nan 8.370 nan 0.000 0.460 49 R N 1.454 122.067 120.500 0.189 0.000 2.543 49 R HA 0.115 4.671 4.340 0.361 0.000 0.277 49 R C 0.518 176.904 176.300 0.144 0.000 1.074 49 R CA -0.025 56.142 56.100 0.113 0.000 1.076 49 R CB 0.572 30.876 30.300 0.006 0.000 0.993 49 R HN 0.018 nan 8.270 nan 0.000 0.459 50 E N 3.780 124.015 120.200 0.058 0.000 2.515 50 E HA 0.022 4.588 4.350 0.361 0.000 0.315 50 E C -0.112 176.458 176.600 -0.049 0.000 1.523 50 E CA 0.219 56.649 56.400 0.050 0.000 1.704 50 E CB -0.233 29.487 29.700 0.034 0.000 1.395 50 E HN 0.350 nan 8.360 nan 0.000 0.490 51 L N -0.054 121.057 121.223 -0.187 0.000 2.365 51 L HA 0.340 4.897 4.340 0.361 0.000 0.267 51 L C 0.729 177.332 176.870 -0.445 0.000 1.033 51 L CA -0.845 53.731 54.840 -0.439 0.000 0.802 51 L CB 1.173 42.761 42.059 -0.785 0.000 1.267 51 L HN -0.083 nan 8.230 nan 0.000 0.457 52 T N 1.257 115.619 114.554 -0.320 0.000 2.729 52 T HA 0.442 5.008 4.350 0.361 0.000 0.296 52 T C -0.619 174.041 174.700 -0.066 0.000 0.928 52 T CA 0.031 62.061 62.100 -0.116 0.000 1.045 52 T CB -0.194 68.650 68.868 -0.040 0.000 0.902 52 T HN 0.092 nan 8.240 nan 0.000 0.500 53 F N 3.005 123.113 119.950 0.264 0.000 2.492 53 F HA 0.658 5.397 4.527 0.353 0.000 0.327 53 F C 0.768 176.704 175.800 0.227 0.000 1.079 53 F CA -1.219 56.955 58.000 0.290 0.000 0.967 53 F CB 1.583 40.675 39.000 0.153 0.000 1.169 53 F HN 0.433 nan 8.300 nan 0.000 0.472 54 R N 0.265 120.951 120.500 0.311 0.000 2.867 54 R HA 0.917 5.474 4.340 0.361 0.000 0.268 54 R C -2.280 174.008 176.300 -0.020 0.000 1.014 54 R CA -0.964 55.117 56.100 -0.032 0.000 0.946 54 R CB 1.713 31.687 30.300 -0.543 0.000 1.208 54 R HN 0.422 nan 8.270 nan 0.000 0.477 55 V N 1.717 121.593 119.914 -0.064 0.000 2.513 55 V HA 0.411 4.748 4.120 0.361 0.000 0.299 55 V C -0.626 175.409 176.094 -0.099 0.000 1.035 55 V CA -0.756 61.514 62.300 -0.050 0.000 0.889 55 V CB 1.982 33.788 31.823 -0.028 0.000 0.988 55 V HN 0.569 nan 8.190 nan 0.000 0.440 56 V N 5.653 125.502 119.914 -0.108 0.000 2.357 56 V HA 0.509 4.846 4.120 0.361 0.000 0.284 56 V C -0.004 176.016 176.094 -0.123 0.000 1.018 56 V CA -0.638 61.538 62.300 -0.206 0.000 0.841 56 V CB 1.544 33.214 31.823 -0.255 0.000 0.991 56 V HN 0.725 nan 8.190 nan 0.000 0.437 57 V N 1.847 121.679 119.914 -0.137 0.000 2.837 57 V HA 0.970 5.306 4.120 0.361 0.000 0.310 57 V C 1.077 177.141 176.094 -0.049 0.000 1.059 57 V CA 0.196 62.477 62.300 -0.033 0.000 1.004 57 V CB 1.052 32.869 31.823 -0.010 0.000 1.045 57 V HN 1.553 nan 8.190 nan 0.000 0.465 58 G N 1.210 110.050 108.800 0.066 0.000 2.179 58 G HA2 -0.258 3.918 3.960 0.361 0.000 0.257 58 G HA3 -0.258 3.918 3.960 0.361 0.000 0.257 58 G C -0.000 174.929 174.900 0.048 0.000 1.010 58 G CA 0.696 45.842 45.100 0.076 0.000 0.736 58 G HN 1.380 nan 8.290 nan 0.000 0.513 59 E N -1.032 119.242 120.200 0.125 0.000 2.313 59 E HA 0.661 5.227 4.350 0.361 0.000 0.272 59 E C 0.785 177.666 176.600 0.468 0.000 1.038 59 E CA -0.533 55.967 56.400 0.167 0.000 0.863 59 E CB 0.840 30.539 29.700 -0.002 0.000 1.060 59 E HN 0.413 nan 8.360 nan 0.000 0.402 60 H N 2.202 121.450 119.070 0.297 0.000 1.955 60 H HA 0.335 5.109 4.556 0.363 0.000 0.196 60 H C -0.570 175.010 175.328 0.420 0.000 0.891 60 H CA -0.033 56.228 56.048 0.356 0.000 1.001 60 H CB 0.456 30.317 29.762 0.165 0.000 1.195 60 H HN 0.383 nan 8.280 nan 0.000 0.384 61 N N 1.411 120.235 118.700 0.206 0.000 2.446 61 N HA 0.122 5.078 4.740 0.361 0.000 0.265 61 N C 0.510 176.038 175.510 0.030 0.000 0.975 61 N CA -0.072 53.043 53.050 0.109 0.000 0.928 61 N CB 1.178 39.730 38.487 0.109 0.000 1.160 61 N HN 0.407 nan 8.380 nan 0.000 0.495 62 L N 2.442 123.630 121.223 -0.057 0.000 2.275 62 L HA -0.086 4.471 4.340 0.361 0.000 0.215 62 L C 1.848 178.679 176.870 -0.064 0.000 1.119 62 L CA 1.325 56.057 54.840 -0.178 0.000 0.790 62 L CB -0.391 41.486 42.059 -0.304 0.000 0.919 62 L HN 0.694 nan 8.230 nan 0.000 0.443 63 N N -1.004 117.686 118.700 -0.017 0.000 2.187 63 N HA 0.377 5.333 4.740 0.361 0.000 0.212 63 N C 0.481 176.001 175.510 0.016 0.000 1.152 63 N CA 0.670 53.721 53.050 0.001 0.000 0.872 63 N CB 0.238 38.729 38.487 0.006 0.000 1.025 63 N HN 0.371 nan 8.380 nan 0.000 0.514 64 Q N 0.117 119.933 119.800 0.027 0.000 2.372 64 Q HA 0.621 5.177 4.340 0.361 0.000 0.273 64 Q C -0.898 175.127 176.000 0.042 0.000 1.078 64 Q CA -0.830 54.994 55.803 0.035 0.000 0.806 64 Q CB 0.510 29.274 28.738 0.044 0.000 1.332 64 Q HN 0.632 nan 8.270 nan 0.000 0.435 65 N N 1.346 120.069 118.700 0.037 0.000 2.452 65 N HA 0.059 5.015 4.740 0.361 0.000 0.266 65 N C 0.079 175.603 175.510 0.024 0.000 1.175 65 N CA 0.228 53.303 53.050 0.041 0.000 0.945 65 N CB 0.635 39.142 38.487 0.034 0.000 1.063 65 N HN 0.679 nan 8.380 nan 0.000 0.472 66 N N 2.922 121.629 118.700 0.011 0.000 2.325 66 N HA 0.086 5.043 4.740 0.361 0.000 0.182 66 N C 0.741 176.202 175.510 -0.081 0.000 1.088 66 N CA 0.717 53.750 53.050 -0.027 0.000 0.879 66 N CB 0.303 38.770 38.487 -0.035 0.000 0.983 66 N HN 0.798 nan 8.380 nan 0.000 0.471 67 G N 1.128 109.893 108.800 -0.058 0.000 2.148 67 G HA2 -0.300 3.876 3.960 0.361 0.000 0.254 67 G HA3 -0.300 3.876 3.960 0.361 0.000 0.254 67 G C 0.811 175.634 174.900 -0.128 0.000 0.981 67 G CA 1.284 46.342 45.100 -0.071 0.000 0.670 67 G HN 0.488 nan 8.290 nan 0.000 0.528 68 T N -2.740 111.699 114.554 -0.191 0.000 3.058 68 T HA 0.449 5.015 4.350 0.361 0.000 0.278 68 T C 0.397 174.992 174.700 -0.176 0.000 0.974 68 T CA 0.533 62.479 62.100 -0.257 0.000 0.893 68 T CB 0.794 69.293 68.868 -0.615 0.000 1.138 68 T HN 0.345 nan 8.240 nan 0.000 0.529 69 E N 2.112 122.201 120.200 -0.186 0.000 2.373 69 E HA 0.449 5.015 4.350 0.361 0.000 0.267 69 E C -0.388 175.970 176.600 -0.404 0.000 1.032 69 E CA 0.024 56.211 56.400 -0.354 0.000 0.889 69 E CB 0.584 29.979 29.700 -0.509 0.000 0.984 69 E HN 0.476 nan 8.360 nan 0.000 0.425 70 Q N 1.793 121.320 119.800 -0.455 0.000 2.340 70 Q HA 0.406 4.962 4.340 0.361 0.000 0.268 70 Q C -1.291 174.414 176.000 -0.492 0.000 1.031 70 Q CA -0.699 54.903 55.803 -0.336 0.000 0.804 70 Q CB 1.546 30.203 28.738 -0.136 0.000 1.286 70 Q HN 0.506 nan 8.270 nan 0.000 0.448 71 Y N 0.732 120.968 120.300 -0.106 0.000 2.328 71 Y HA 0.576 5.341 4.550 0.358 0.000 0.337 71 Y C -0.347 175.461 175.900 -0.154 0.000 0.966 71 Y CA -0.951 57.047 58.100 -0.171 0.000 1.136 71 Y CB 1.358 39.680 38.460 -0.230 0.000 1.170 71 Y HN 0.262 nan 8.280 nan 0.000 0.470 72 V N 2.206 122.095 119.914 -0.042 0.000 2.686 72 V HA 0.633 4.969 4.120 0.361 0.000 0.306 72 V C 0.366 176.424 176.094 -0.061 0.000 1.065 72 V CA -1.217 61.055 62.300 -0.047 0.000 0.894 72 V CB 1.820 33.614 31.823 -0.049 0.000 1.004 72 V HN 0.959 nan 8.190 nan 0.000 0.424 73 G N 2.255 111.035 108.800 -0.035 0.000 2.491 73 G HA2 0.415 4.591 3.960 0.361 0.000 0.242 73 G HA3 0.415 4.591 3.960 0.361 0.000 0.242 73 G C -0.304 174.598 174.900 0.004 0.000 1.266 73 G CA -0.236 44.867 45.100 0.003 0.000 0.844 73 G HN 0.618 nan 8.290 nan 0.000 0.571 74 V N 1.936 121.884 119.914 0.056 0.000 2.455 74 V HA 0.111 4.447 4.120 0.361 0.000 0.273 74 V C 1.204 177.314 176.094 0.027 0.000 1.045 74 V CA 0.073 62.393 62.300 0.032 0.000 0.976 74 V CB 1.231 33.108 31.823 0.089 0.000 0.993 74 V HN 1.016 nan 8.190 nan 0.000 0.475 75 Q N 4.590 124.363 119.800 -0.045 0.000 2.349 75 Q HA 0.193 4.749 4.340 0.361 0.000 0.209 75 Q C 0.725 176.701 176.000 -0.041 0.000 0.920 75 Q CA 0.628 56.404 55.803 -0.045 0.000 0.901 75 Q CB 0.566 29.249 28.738 -0.092 0.000 1.021 75 Q HN 0.671 nan 8.270 nan 0.000 0.519 76 K N 0.474 120.828 120.400 -0.078 0.000 2.498 76 K HA 0.462 4.999 4.320 0.361 0.000 0.254 76 K C -1.726 174.871 176.600 -0.004 0.000 0.933 76 K CA -0.545 55.721 56.287 -0.036 0.000 0.806 76 K CB 1.706 34.169 32.500 -0.061 0.000 1.301 76 K HN 0.100 nan 8.250 nan 0.000 0.432 77 I N 3.876 124.478 120.570 0.053 0.000 2.418 77 I HA 0.301 4.688 4.170 0.361 0.000 0.287 77 I C -0.836 175.355 176.117 0.124 0.000 1.008 77 I CA -1.177 60.167 61.300 0.074 0.000 1.104 77 I CB 2.026 40.054 38.000 0.047 0.000 1.264 77 I HN 0.213 nan 8.210 nan 0.000 0.438 78 V N 7.248 127.270 119.914 0.180 0.000 2.304 78 V HA 0.295 4.631 4.120 0.361 0.000 0.278 78 V C 0.158 176.424 176.094 0.287 0.000 1.018 78 V CA -0.677 61.750 62.300 0.212 0.000 0.814 78 V CB 1.468 33.405 31.823 0.189 0.000 1.021 78 V HN 0.398 nan 8.190 nan 0.000 0.440 79 V N 3.458 123.511 119.914 0.232 0.000 2.607 79 V HA 0.226 4.562 4.120 0.361 0.000 0.289 79 V C 0.466 176.718 176.094 0.262 0.000 1.053 79 V CA -0.637 61.784 62.300 0.201 0.000 0.996 79 V CB 1.035 32.945 31.823 0.144 0.000 0.995 79 V HN 0.917 nan 8.190 nan 0.000 0.476 80 H N 7.593 126.650 119.070 -0.022 0.000 3.125 80 H HA 0.029 4.801 4.556 0.359 0.000 0.310 80 H C -1.482 173.852 175.328 0.010 0.000 0.980 80 H CA -0.667 55.221 56.048 -0.267 0.000 1.422 80 H CB 1.004 30.405 29.762 -0.601 0.000 1.432 80 H HN 0.395 nan 8.280 nan 0.000 0.577 81 P HA -0.173 nan 4.420 nan 0.000 0.226 81 P C 0.411 177.759 177.300 0.080 0.000 1.153 81 P CA 1.145 64.206 63.100 -0.065 0.000 0.777 81 P CB 0.270 31.856 31.700 -0.191 0.000 0.794 82 Y N -1.921 118.335 120.300 -0.073 0.000 2.466 82 Y HA 0.110 4.875 4.550 0.359 0.000 0.272 82 Y C 1.145 176.996 175.900 -0.082 0.000 1.169 82 Y CA -1.597 56.350 58.100 -0.255 0.000 1.285 82 Y CB -0.777 37.132 38.460 -0.918 0.000 1.078 82 Y HN 0.075 nan 8.280 nan 0.000 0.523 83 W N 2.701 124.075 121.300 0.124 0.000 2.210 83 W HA 0.137 5.025 4.660 0.379 0.000 0.330 83 W C -0.648 175.922 176.519 0.085 0.000 1.334 83 W CA 0.071 57.498 57.345 0.136 0.000 1.227 83 W CB 0.652 30.179 29.460 0.111 0.000 1.178 83 W HN 0.043 nan 8.180 nan 0.000 0.560 84 N N 3.856 121.999 118.700 -0.927 0.000 2.491 84 N HA 0.070 5.026 4.740 0.361 0.000 0.274 84 N C 0.472 175.127 175.510 -1.424 0.000 1.023 84 N CA -0.214 52.288 53.050 -0.913 0.000 0.902 84 N CB 1.747 39.968 38.487 -0.442 0.000 1.267 84 N HN 0.461 nan 8.380 nan 0.000 0.503 85 T N 1.022 114.931 114.554 -1.076 0.000 2.881 85 T HA -0.063 4.503 4.350 0.361 0.000 0.270 85 T C 0.188 174.678 174.700 -0.349 0.000 1.068 85 T CA 1.312 63.071 62.100 -0.568 0.000 1.131 85 T CB -0.045 68.830 68.868 0.012 0.000 0.871 85 T HN 0.488 nan 8.240 nan 0.000 0.479 86 D N 0.921 121.127 120.400 -0.324 0.000 2.358 86 D HA 0.132 4.989 4.640 0.361 0.000 0.224 86 D C 0.003 176.165 176.300 -0.230 0.000 1.123 86 D CA 0.182 54.058 54.000 -0.208 0.000 0.833 86 D CB 0.311 41.025 40.800 -0.144 0.000 0.946 86 D HN 0.345 nan 8.370 nan 0.000 0.505 87 D N 0.774 120.971 120.400 -0.338 0.000 2.735 87 D HA -0.015 4.841 4.640 0.361 0.000 0.291 87 D C 0.948 177.086 176.300 -0.269 0.000 1.205 87 D CA -0.394 53.447 54.000 -0.264 0.000 0.777 87 D CB 0.539 41.210 40.800 -0.216 0.000 1.234 87 D HN -0.221 nan 8.370 nan 0.000 0.520 88 V N 2.005 121.788 119.914 -0.217 0.000 2.490 88 V HA -0.090 4.246 4.120 0.361 0.000 0.250 88 V C 2.041 178.085 176.094 -0.083 0.000 1.061 88 V CA 2.404 64.686 62.300 -0.029 0.000 1.064 88 V CB -0.233 31.571 31.823 -0.031 0.000 0.670 88 V HN 0.490 nan 8.190 nan 0.000 0.461 89 A N -0.428 122.248 122.820 -0.240 0.000 2.121 89 A HA 0.122 4.658 4.320 0.361 0.000 0.218 89 A C 2.298 179.854 177.584 -0.045 0.000 1.154 89 A CA 1.539 53.460 52.037 -0.192 0.000 0.679 89 A CB -0.628 18.249 19.000 -0.204 0.000 0.795 89 A HN 0.815 nan 8.150 nan 0.000 0.458 90 A N -1.367 121.437 122.820 -0.026 0.000 2.066 90 A HA 0.428 4.964 4.320 0.361 0.000 0.218 90 A C 1.688 179.268 177.584 -0.007 0.000 1.157 90 A CA 1.585 53.632 52.037 0.017 0.000 0.670 90 A CB -0.820 18.214 19.000 0.057 0.000 0.804 90 A HN 2.025 nan 8.150 nan 0.000 0.453 91 G N -2.335 106.500 108.800 0.058 0.000 2.482 91 G HA2 -0.070 4.107 3.960 0.361 0.000 0.214 91 G HA3 -0.070 4.107 3.960 0.361 0.000 0.214 91 G C 0.193 175.201 174.900 0.180 0.000 1.271 91 G CA 0.029 45.124 45.100 -0.009 0.000 0.944 91 G HN 1.102 nan 8.290 nan 0.000 0.568 92 Y N -1.119 119.244 120.300 0.105 0.000 4.409 92 Y HA -0.157 4.608 4.550 0.358 0.000 0.228 92 Y C 0.875 176.697 175.900 -0.130 0.000 1.108 92 Y CA 1.037 59.068 58.100 -0.115 0.000 1.955 92 Y CB -1.808 36.701 38.460 0.082 0.000 1.615 92 Y HN 0.732 nan 8.280 nan 0.000 0.665 93 D N 1.671 122.029 120.400 -0.070 0.000 2.551 93 D HA 0.448 5.305 4.640 0.361 0.000 0.223 93 D C -0.028 175.988 176.300 -0.473 0.000 1.144 93 D CA 0.436 54.196 54.000 -0.400 0.000 1.025 93 D CB -0.349 40.350 40.800 -0.168 0.000 1.085 93 D HN 0.470 nan 8.370 nan 0.000 0.506 94 I N 0.768 121.016 120.570 -0.537 0.000 2.787 94 I HA 0.631 5.017 4.170 0.361 0.000 0.294 94 I C -1.937 174.006 176.117 -0.290 0.000 1.365 94 I CA -0.590 60.444 61.300 -0.444 0.000 1.029 94 I CB 1.758 39.379 38.000 -0.633 0.000 1.313 94 I HN 0.235 nan 8.210 nan 0.000 0.431 95 A N 7.158 129.933 122.820 -0.075 0.000 2.574 95 A HA 0.789 5.325 4.320 0.361 0.000 0.297 95 A C -2.154 175.548 177.584 0.197 0.000 1.062 95 A CA -0.528 51.574 52.037 0.108 0.000 0.686 95 A CB 1.797 20.764 19.000 -0.055 0.000 1.285 95 A HN 0.601 nan 8.150 nan 0.000 0.403 96 L N 1.654 123.044 121.223 0.278 0.000 2.346 96 L HA 0.590 5.147 4.340 0.361 0.000 0.276 96 L C -1.033 176.021 176.870 0.306 0.000 1.006 96 L CA -0.562 54.438 54.840 0.267 0.000 0.817 96 L CB 1.693 43.841 42.059 0.149 0.000 1.272 96 L HN 0.614 nan 8.230 nan 0.000 0.421 97 L N 3.558 124.937 121.223 0.260 0.000 2.305 97 L HA 0.556 5.113 4.340 0.361 0.000 0.284 97 L C -0.097 176.709 176.870 -0.107 0.000 1.013 97 L CA -0.508 54.376 54.840 0.073 0.000 0.819 97 L CB 1.669 43.719 42.059 -0.015 0.000 1.227 97 L HN 0.574 nan 8.230 nan 0.000 0.417 98 R N 3.559 123.755 120.500 -0.506 0.000 2.308 98 R HA 0.566 5.122 4.340 0.361 0.000 0.305 98 R C -0.791 175.212 176.300 -0.494 0.000 1.053 98 R CA -0.499 54.976 56.100 -1.042 0.000 0.957 98 R CB 0.797 30.281 30.300 -1.360 0.000 1.022 98 R HN 0.606 nan 8.270 nan 0.000 0.461 99 L N 3.534 124.504 121.223 -0.421 0.000 2.399 99 L HA 0.307 4.863 4.340 0.361 0.000 0.266 99 L C 1.341 178.096 176.870 -0.191 0.000 1.114 99 L CA -0.389 54.319 54.840 -0.219 0.000 0.804 99 L CB 1.436 43.400 42.059 -0.157 0.000 1.146 99 L HN 0.840 nan 8.230 nan 0.000 0.451 100 A N 1.643 124.395 122.820 -0.113 0.000 2.014 100 A HA -0.006 4.530 4.320 0.361 0.000 0.218 100 A C 0.682 178.223 177.584 -0.072 0.000 1.163 100 A CA 1.005 52.993 52.037 -0.083 0.000 0.652 100 A CB -0.045 18.930 19.000 -0.042 0.000 0.808 100 A HN 0.764 nan 8.150 nan 0.000 0.449 101 Q N -0.985 118.773 119.800 -0.070 0.000 2.423 101 Q HA 0.552 5.109 4.340 0.361 0.000 0.278 101 Q C -0.829 175.136 176.000 -0.059 0.000 1.097 101 Q CA -0.312 55.460 55.803 -0.052 0.000 0.809 101 Q CB 2.035 30.754 28.738 -0.031 0.000 1.391 101 Q HN 0.166 nan 8.270 nan 0.000 0.428 102 S N 0.723 116.398 115.700 -0.042 0.000 2.528 102 S HA 0.355 5.041 4.470 0.361 0.000 0.277 102 S C 0.012 174.602 174.600 -0.015 0.000 1.297 102 S CA -0.747 57.437 58.200 -0.027 0.000 1.052 102 S CB 0.257 63.451 63.200 -0.011 0.000 0.917 102 S HN 0.459 nan 8.310 nan 0.000 0.492 103 V N 2.254 122.161 119.914 -0.010 0.000 2.953 103 V HA 0.494 4.830 4.120 0.361 0.000 0.304 103 V C 0.360 176.457 176.094 0.006 0.000 1.073 103 V CA -0.595 61.701 62.300 -0.006 0.000 1.064 103 V CB 0.640 32.460 31.823 -0.006 0.000 1.047 103 V HN 0.696 nan 8.190 nan 0.000 0.478 104 T N 5.470 120.028 114.554 0.007 0.000 2.817 104 T HA 0.527 5.093 4.350 0.361 0.000 0.293 104 T C -0.010 174.704 174.700 0.023 0.000 0.964 104 T CA -0.216 61.892 62.100 0.014 0.000 1.085 104 T CB 0.535 69.411 68.868 0.014 0.000 0.921 104 T HN 0.591 nan 8.240 nan 0.000 0.502 105 L N 4.557 125.795 121.223 0.023 0.000 2.350 105 L HA 0.531 5.087 4.340 0.361 0.000 0.275 105 L C 0.530 177.413 176.870 0.023 0.000 1.099 105 L CA -0.594 54.261 54.840 0.026 0.000 0.808 105 L CB 0.479 42.550 42.059 0.021 0.000 1.149 105 L HN 0.819 nan 8.230 nan 0.000 0.442 106 N N -1.183 117.531 118.700 0.022 0.000 3.517 106 N HA 0.068 5.024 4.740 0.361 0.000 0.329 106 N C 0.143 175.615 175.510 -0.065 0.000 1.569 106 N CA -0.182 52.869 53.050 0.002 0.000 0.852 106 N CB 0.316 38.837 38.487 0.056 0.000 1.955 106 N HN 0.307 nan 8.380 nan 0.000 0.555 107 S N -2.068 113.515 115.700 -0.195 0.000 2.515 107 S HA -0.023 4.664 4.470 0.361 0.000 0.231 107 S C 0.448 174.755 174.600 -0.488 0.000 0.987 107 S CA 0.590 58.556 58.200 -0.391 0.000 0.936 107 S CB -0.779 62.090 63.200 -0.552 0.000 0.766 107 S HN 0.537 nan 8.310 nan 0.000 0.528 108 Y N 0.781 121.069 120.300 -0.020 0.000 2.449 108 Y HA 0.508 5.272 4.550 0.355 0.000 0.254 108 Y C 0.247 176.158 175.900 0.019 0.000 1.140 108 Y CA -0.516 57.581 58.100 -0.006 0.000 1.272 108 Y CB 0.667 39.125 38.460 -0.004 0.000 1.114 108 Y HN 0.113 nan 8.280 nan 0.000 0.525 109 V N 1.816 121.798 119.914 0.113 0.000 2.509 109 V HA 0.412 4.748 4.120 0.361 0.000 0.289 109 V C -0.782 175.346 176.094 0.057 0.000 1.026 109 V CA -0.793 61.563 62.300 0.093 0.000 0.872 109 V CB 1.416 33.287 31.823 0.080 0.000 1.017 109 V HN -0.014 nan 8.190 nan 0.000 0.436 110 Q N 3.200 123.038 119.800 0.063 0.000 2.462 110 Q HA 0.600 5.157 4.340 0.361 0.000 0.285 110 Q C -1.058 174.987 176.000 0.074 0.000 1.035 110 Q CA -0.807 55.028 55.803 0.052 0.000 0.799 110 Q CB 3.317 32.075 28.738 0.033 0.000 1.452 110 Q HN 0.603 nan 8.270 nan 0.000 0.404 111 L N 0.891 122.155 121.223 0.068 0.000 2.416 111 L HA 0.364 4.920 4.340 0.361 0.000 0.272 111 L C 1.054 177.981 176.870 0.094 0.000 1.161 111 L CA -0.306 54.581 54.840 0.079 0.000 0.845 111 L CB 0.224 42.322 42.059 0.065 0.000 1.119 111 L HN 0.666 nan 8.230 nan 0.000 0.464 112 G N 2.415 111.280 108.800 0.109 0.000 2.442 112 G HA2 0.382 4.558 3.960 0.361 0.000 0.249 112 G HA3 0.382 4.558 3.960 0.361 0.000 0.249 112 G C -0.269 174.689 174.900 0.098 0.000 1.263 112 G CA -0.448 44.729 45.100 0.128 0.000 0.846 112 G HN 0.348 nan 8.290 nan 0.000 0.555 113 V N 3.217 123.199 119.914 0.114 0.000 2.461 113 V HA 0.212 4.548 4.120 0.361 0.000 0.275 113 V C 0.061 176.188 176.094 0.054 0.000 1.047 113 V CA -0.705 61.644 62.300 0.082 0.000 0.955 113 V CB 1.011 32.894 31.823 0.100 0.000 0.988 113 V HN 0.412 nan 8.190 nan 0.000 0.471 114 L N 7.844 129.074 121.223 0.012 0.000 2.360 114 L HA 0.634 5.190 4.340 0.361 0.000 0.271 114 L C -1.859 174.960 176.870 -0.086 0.000 1.057 114 L CA -2.132 52.684 54.840 -0.039 0.000 0.803 114 L CB 0.960 43.002 42.059 -0.027 0.000 1.207 114 L HN 0.446 nan 8.230 nan 0.000 0.445 115 P HA 0.306 nan 4.420 nan 0.000 0.274 115 P C -0.493 176.744 177.300 -0.106 0.000 1.246 115 P CA -0.548 62.417 63.100 -0.225 0.000 0.795 115 P CB 0.270 31.644 31.700 -0.543 0.000 1.006 116 R N 0.679 121.146 120.500 -0.055 0.000 2.590 116 R HA 0.479 5.035 4.340 0.361 0.000 0.274 116 R C 0.844 177.124 176.300 -0.033 0.000 1.061 116 R CA 0.122 56.204 56.100 -0.030 0.000 1.081 116 R CB -1.158 29.136 30.300 -0.010 0.000 0.984 116 R HN 0.759 nan 8.270 nan 0.000 0.448 117 A N 0.616 123.421 122.820 -0.024 0.000 2.584 117 A HA 0.433 4.970 4.320 0.361 0.000 0.239 117 A C 1.866 179.436 177.584 -0.024 0.000 1.043 117 A CA 1.183 53.206 52.037 -0.024 0.000 0.756 117 A CB -0.657 18.333 19.000 -0.017 0.000 0.963 117 A HN 2.610 nan 8.150 nan 0.000 0.511 118 G N 2.030 110.811 108.800 -0.032 0.000 2.199 118 G HA2 -0.222 3.954 3.960 0.361 0.000 0.254 118 G HA3 -0.222 3.954 3.960 0.361 0.000 0.254 118 G C 0.497 175.389 174.900 -0.014 0.000 0.982 118 G CA 0.464 45.545 45.100 -0.032 0.000 0.632 118 G HN 1.323 nan 8.290 nan 0.000 0.529 119 T N 2.585 117.140 114.554 0.003 0.000 2.871 119 T HA 0.442 5.008 4.350 0.361 0.000 0.296 119 T C 0.396 175.134 174.700 0.063 0.000 0.998 119 T CA 0.500 62.626 62.100 0.042 0.000 1.162 119 T CB 0.848 69.764 68.868 0.081 0.000 0.947 119 T HN 0.278 nan 8.240 nan 0.000 0.536 120 I N 4.390 124.987 120.570 0.046 0.000 2.436 120 I HA 0.341 4.727 4.170 0.361 0.000 0.289 120 I C 0.194 176.322 176.117 0.019 0.000 1.010 120 I CA -0.869 60.450 61.300 0.032 0.000 1.098 120 I CB 1.435 39.437 38.000 0.003 0.000 1.266 120 I HN 0.497 nan 8.210 nan 0.000 0.434 121 L N 4.670 125.891 121.223 -0.003 0.000 2.397 121 L HA 0.457 5.014 4.340 0.361 0.000 0.271 121 L C 1.005 177.851 176.870 -0.041 0.000 1.148 121 L CA -0.415 54.391 54.840 -0.057 0.000 0.825 121 L CB 0.941 42.914 42.059 -0.143 0.000 1.117 121 L HN 0.710 nan 8.230 nan 0.000 0.456 122 A N 2.789 125.584 122.820 -0.041 0.000 2.425 122 A HA 0.061 4.597 4.320 0.361 0.000 0.242 122 A C 0.214 177.775 177.584 -0.038 0.000 1.077 122 A CA -0.302 51.717 52.037 -0.030 0.000 0.781 122 A CB -0.057 18.928 19.000 -0.025 0.000 1.020 122 A HN 0.816 nan 8.150 nan 0.000 0.494 123 N N 0.704 119.386 118.700 -0.029 0.000 2.294 123 N HA -0.076 4.880 4.740 0.361 0.000 0.248 123 N C 0.571 176.058 175.510 -0.039 0.000 1.242 123 N CA 1.575 54.603 53.050 -0.036 0.000 0.848 123 N CB -0.047 38.420 38.487 -0.033 0.000 1.084 123 N HN 0.780 nan 8.380 nan 0.000 0.457 124 N N 0.246 118.918 118.700 -0.048 0.000 2.776 124 N HA -0.215 4.741 4.740 0.361 0.000 0.250 124 N C -1.350 174.126 175.510 -0.056 0.000 1.112 124 N CA 0.953 53.975 53.050 -0.047 0.000 0.733 124 N CB -1.309 37.168 38.487 -0.017 0.000 1.097 124 N HN 0.442 nan 8.380 nan 0.000 0.558 125 S N 1.058 116.708 115.700 -0.082 0.000 2.564 125 S HA 0.301 4.988 4.470 0.361 0.000 0.278 125 S C -2.258 172.271 174.600 -0.119 0.000 1.333 125 S CA -0.626 57.519 58.200 -0.091 0.000 1.048 125 S CB 1.020 64.145 63.200 -0.125 0.000 0.900 125 S HN 0.191 nan 8.310 nan 0.000 0.505 126 P HA 0.359 nan 4.420 nan 0.000 0.282 126 P C -1.035 176.251 177.300 -0.023 0.000 1.274 126 P CA -0.273 62.824 63.100 -0.005 0.000 0.770 126 P CB 0.049 31.879 31.700 0.217 0.000 0.867 127 c N 3.671 122.146 118.600 -0.208 0.000 3.090 127 c HA 0.543 5.329 4.570 0.361 0.000 0.305 127 c C -0.796 173.167 174.090 -0.211 0.000 1.292 127 c CA -0.501 55.777 56.329 -0.085 0.000 1.482 127 c CB 1.347 43.732 42.510 -0.208 0.000 1.897 127 c HN 0.497 nan 8.230 nan 0.000 0.469 128 Y N 0.989 121.304 120.300 0.024 0.000 2.364 128 Y HA 0.636 5.399 4.550 0.357 0.000 0.340 128 Y C 0.226 176.011 175.900 -0.192 0.000 0.975 128 Y CA -0.492 57.563 58.100 -0.074 0.000 1.089 128 Y CB 1.222 39.592 38.460 -0.151 0.000 1.192 128 Y HN 0.633 nan 8.280 nan 0.000 0.454 129 I N 3.507 124.069 120.570 -0.013 0.000 2.499 129 I HA 0.432 4.819 4.170 0.361 0.000 0.296 129 I C -0.323 175.726 176.117 -0.113 0.000 0.992 129 I CA -0.096 61.178 61.300 -0.043 0.000 1.297 129 I CB 0.894 38.949 38.000 0.091 0.000 1.410 129 I HN 0.786 nan 8.210 nan 0.000 0.507 130 T N 2.790 117.235 114.554 -0.181 0.000 2.907 130 T HA 0.929 5.496 4.350 0.361 0.000 0.292 130 T C -0.350 174.237 174.700 -0.188 0.000 1.043 130 T CA -0.509 61.428 62.100 -0.272 0.000 1.003 130 T CB 1.910 70.483 68.868 -0.492 0.000 1.084 130 T HN 1.036 nan 8.240 nan 0.000 0.483 131 G N -0.125 108.507 108.800 -0.280 0.000 2.313 131 G HA2 0.354 4.530 3.960 0.361 0.000 0.296 131 G HA3 0.354 4.530 3.960 0.361 0.000 0.296 131 G C -1.200 173.502 174.900 -0.329 0.000 1.356 131 G CA -0.860 44.096 45.100 -0.240 0.000 0.833 131 G HN 0.674 nan 8.290 nan 0.000 0.552 132 W N 1.163 122.423 121.300 -0.067 0.000 3.102 132 W HA 0.383 5.138 4.660 0.158 0.000 0.401 132 W C 1.159 177.616 176.519 -0.103 0.000 1.070 132 W CA -0.128 57.105 57.345 -0.186 0.000 1.921 132 W CB 0.718 29.882 29.460 -0.494 0.000 1.118 132 W HN 0.810 nan 8.180 nan 0.000 0.647 133 G N 0.984 109.896 108.800 0.187 0.000 2.683 133 G HA2 0.228 4.404 3.960 0.361 0.000 0.260 133 G HA3 0.228 4.404 3.960 0.361 0.000 0.260 133 G C -0.268 174.709 174.900 0.128 0.000 1.238 133 G CA -0.584 44.629 45.100 0.189 0.000 0.934 133 G HN -0.152 nan 8.290 nan 0.000 0.534 134 L N -0.148 121.150 121.223 0.124 0.000 2.573 134 L HA 0.066 4.622 4.340 0.361 0.000 0.290 134 L C 2.184 179.099 176.870 0.074 0.000 1.247 134 L CA 1.241 56.138 54.840 0.095 0.000 0.876 134 L CB 0.798 42.911 42.059 0.091 0.000 1.123 134 L HN 0.741 nan 8.230 nan 0.000 0.505 135 T N -0.048 114.544 114.554 0.063 0.000 3.086 135 T HA 0.281 4.848 4.350 0.361 0.000 0.250 135 T C 0.753 175.481 174.700 0.047 0.000 1.074 135 T CA -0.107 62.024 62.100 0.051 0.000 0.988 135 T CB 0.120 69.015 68.868 0.045 0.000 0.988 135 T HN 0.470 nan 8.240 nan 0.000 0.530 136 R N 0.492 121.021 120.500 0.049 0.000 2.707 136 R HA 0.434 4.990 4.340 0.361 0.000 0.272 136 R C -1.045 175.283 176.300 0.047 0.000 1.011 136 R CA -0.748 55.378 56.100 0.043 0.000 0.893 136 R CB 1.434 31.756 30.300 0.037 0.000 1.233 136 R HN 0.055 nan 8.270 nan 0.000 0.464 137 T N 3.227 117.806 114.554 0.042 0.000 2.866 137 T HA -0.047 4.519 4.350 0.361 0.000 0.293 137 T C 0.601 175.326 174.700 0.042 0.000 1.005 137 T CA 0.566 62.691 62.100 0.043 0.000 1.162 137 T CB -0.142 68.747 68.868 0.035 0.000 0.968 137 T HN 0.616 nan 8.240 nan 0.000 0.530 138 N N 0.701 119.430 118.700 0.048 0.000 2.741 138 N HA -0.144 4.813 4.740 0.361 0.000 0.250 138 N C 0.630 176.168 175.510 0.046 0.000 1.115 138 N CA 1.148 54.225 53.050 0.046 0.000 0.724 138 N CB -1.251 37.258 38.487 0.036 0.000 1.090 138 N HN 0.830 nan 8.380 nan 0.000 0.558 139 G N -0.250 108.581 108.800 0.052 0.000 2.882 139 G HA2 0.527 4.703 3.960 0.361 0.000 0.164 139 G HA3 0.527 4.703 3.960 0.361 0.000 0.164 139 G C 0.026 174.962 174.900 0.059 0.000 1.429 139 G CA 0.116 45.247 45.100 0.051 0.000 1.059 139 G HN 0.340 nan 8.290 nan 0.000 0.581 140 Q N -1.119 118.718 119.800 0.061 0.000 2.451 140 Q HA 0.611 5.167 4.340 0.361 0.000 0.281 140 Q C -0.857 175.190 176.000 0.078 0.000 1.099 140 Q CA -0.927 54.917 55.803 0.068 0.000 0.806 140 Q CB 1.819 30.591 28.738 0.057 0.000 1.419 140 Q HN 0.364 nan 8.270 nan 0.000 0.427 141 L N 1.525 122.802 121.223 0.091 0.000 2.506 141 L HA 0.220 4.776 4.340 0.361 0.000 0.281 141 L C 0.517 177.437 176.870 0.083 0.000 1.228 141 L CA -0.098 54.802 54.840 0.099 0.000 0.850 141 L CB 0.113 42.231 42.059 0.099 0.000 1.110 141 L HN 0.849 nan 8.230 nan 0.000 0.496 142 A N 2.873 125.752 122.820 0.097 0.000 2.445 142 A HA 0.115 4.651 4.320 0.361 0.000 0.242 142 A C 0.915 178.578 177.584 0.132 0.000 1.075 142 A CA -0.122 51.972 52.037 0.096 0.000 0.777 142 A CB 0.415 19.456 19.000 0.070 0.000 1.013 142 A HN 0.916 nan 8.150 nan 0.000 0.493 143 Q N 0.185 120.043 119.800 0.098 0.000 2.096 143 Q HA -0.005 4.552 4.340 0.361 0.000 0.197 143 Q C 0.712 176.809 176.000 0.161 0.000 0.964 143 Q CA 1.448 57.309 55.803 0.098 0.000 0.838 143 Q CB -0.164 28.608 28.738 0.056 0.000 0.906 143 Q HN 0.933 nan 8.270 nan 0.000 0.444 144 T N -1.580 113.024 114.554 0.085 0.000 2.918 144 T HA 0.461 5.027 4.350 0.361 0.000 0.286 144 T C -0.305 174.262 174.700 -0.221 0.000 1.026 144 T CA -1.011 61.050 62.100 -0.064 0.000 1.031 144 T CB 1.547 70.299 68.868 -0.193 0.000 1.046 144 T HN 0.023 nan 8.240 nan 0.000 0.479 145 L N 2.582 123.485 121.223 -0.533 0.000 2.540 145 L HA 0.220 4.777 4.340 0.361 0.000 0.276 145 L C 0.044 176.669 176.870 -0.409 0.000 1.212 145 L CA 0.774 55.094 54.840 -0.868 0.000 0.893 145 L CB -0.084 41.519 42.059 -0.760 0.000 1.138 145 L HN 0.632 nan 8.230 nan 0.000 0.491 146 Q N 4.615 124.194 119.800 -0.370 0.000 2.248 146 Q HA 0.451 5.007 4.340 0.361 0.000 0.263 146 Q C -1.027 174.897 176.000 -0.127 0.000 1.007 146 Q CA -0.563 55.148 55.803 -0.154 0.000 0.877 146 Q CB 1.978 30.660 28.738 -0.093 0.000 1.315 146 Q HN 0.762 nan 8.270 nan 0.000 0.454 147 Q N -0.798 118.995 119.800 -0.011 0.000 2.397 147 Q HA 0.887 5.443 4.340 0.361 0.000 0.275 147 Q C -1.678 174.418 176.000 0.161 0.000 1.090 147 Q CA -1.144 54.683 55.803 0.039 0.000 0.809 147 Q CB 2.302 31.095 28.738 0.091 0.000 1.362 147 Q HN 0.534 nan 8.270 nan 0.000 0.431 148 A N 1.643 124.589 122.820 0.211 0.000 2.486 148 A HA 0.463 4.999 4.320 0.361 0.000 0.300 148 A C -2.082 175.599 177.584 0.162 0.000 1.048 148 A CA -0.662 51.502 52.037 0.212 0.000 0.696 148 A CB 1.291 20.357 19.000 0.110 0.000 1.278 148 A HN 0.714 nan 8.150 nan 0.000 0.405 149 Y N 2.808 123.044 120.300 -0.107 0.000 2.587 149 Y HA 0.503 5.269 4.550 0.360 0.000 0.344 149 Y C -0.669 175.106 175.900 -0.208 0.000 1.061 149 Y CA -0.187 57.643 58.100 -0.450 0.000 1.370 149 Y CB 0.228 38.465 38.460 -0.371 0.000 1.163 149 Y HN 0.472 nan 8.280 nan 0.000 0.527 150 L N 10.249 131.108 121.223 -0.606 0.000 2.401 150 L HA 0.372 4.928 4.340 0.361 0.000 0.263 150 L C -2.503 174.051 176.870 -0.527 0.000 1.004 150 L CA -2.068 52.528 54.840 -0.407 0.000 0.881 150 L CB 1.519 43.481 42.059 -0.160 0.000 1.219 150 L HN 0.517 nan 8.230 nan 0.000 0.441 151 P HA 0.147 nan 4.420 nan 0.000 0.274 151 P C 0.006 177.183 177.300 -0.204 0.000 1.231 151 P CA -0.241 62.613 63.100 -0.409 0.000 0.790 151 P CB 0.685 32.194 31.700 -0.317 0.000 0.951 152 T N -1.184 113.269 114.554 -0.169 0.000 2.900 152 T HA 0.284 4.850 4.350 0.361 0.000 0.307 152 T C 0.036 174.700 174.700 -0.059 0.000 1.065 152 T CA -0.417 61.620 62.100 -0.104 0.000 1.105 152 T CB 0.004 68.807 68.868 -0.108 0.000 0.979 152 T HN 0.124 nan 8.240 nan 0.000 0.544 153 V N 3.875 123.772 119.914 -0.027 0.000 2.376 153 V HA 0.311 4.647 4.120 0.361 0.000 0.287 153 V C 0.052 176.121 176.094 -0.041 0.000 1.015 153 V CA -1.089 61.188 62.300 -0.038 0.000 0.834 153 V CB 0.896 32.714 31.823 -0.009 0.000 1.001 153 V HN 1.139 nan 8.190 nan 0.000 0.428 154 D N 2.903 123.271 120.400 -0.054 0.000 2.371 154 D HA -0.049 4.808 4.640 0.361 0.000 0.242 154 D C 1.093 177.398 176.300 0.007 0.000 1.218 154 D CA -0.273 53.723 54.000 -0.007 0.000 0.945 154 D CB 0.707 41.505 40.800 -0.003 0.000 1.137 154 D HN 0.441 nan 8.370 nan 0.000 0.464 155 Y N 0.887 121.159 120.300 -0.046 0.000 2.151 155 Y HA -0.211 4.554 4.550 0.359 0.000 0.284 155 Y C 2.406 178.281 175.900 -0.041 0.000 1.166 155 Y CA 2.704 60.784 58.100 -0.033 0.000 1.163 155 Y CB -0.600 37.847 38.460 -0.022 0.000 0.974 155 Y HN 0.487 nan 8.280 nan 0.000 0.511 156 A N 0.067 122.852 122.820 -0.058 0.000 1.933 156 A HA -0.152 4.384 4.320 0.361 0.000 0.218 156 A C 2.247 179.690 177.584 -0.234 0.000 1.175 156 A CA 2.003 53.949 52.037 -0.152 0.000 0.628 156 A CB -1.011 17.976 19.000 -0.022 0.000 0.814 156 A HN 0.581 nan 8.150 nan 0.000 0.444 157 I N -1.495 118.927 120.570 -0.247 0.000 2.277 157 I HA -0.202 4.184 4.170 0.361 0.000 0.243 157 I C 2.568 178.357 176.117 -0.546 0.000 1.094 157 I CA 0.891 61.948 61.300 -0.405 0.000 1.393 157 I CB -0.356 37.374 38.000 -0.451 0.000 1.078 157 I HN 0.474 nan 8.210 nan 0.000 0.417 158 c N 0.832 119.203 118.600 -0.381 0.000 2.422 158 c HA -0.103 4.684 4.570 0.361 0.000 0.279 158 c C 2.945 177.014 174.090 -0.036 0.000 1.305 158 c CA 1.522 57.756 56.329 -0.159 0.000 1.757 158 c CB -1.120 41.389 42.510 -0.002 0.000 1.962 158 c HN 0.625 nan 8.230 nan 0.000 0.499 159 S N 0.277 115.821 115.700 -0.259 0.000 2.577 159 S HA 0.129 4.815 4.470 0.361 0.000 0.219 159 S C 0.599 175.126 174.600 -0.123 0.000 0.962 159 S CA 0.419 58.476 58.200 -0.239 0.000 0.921 159 S CB -0.527 62.275 63.200 -0.663 0.000 0.789 159 S HN 0.763 nan 8.310 nan 0.000 0.497 160 S N 1.338 116.985 115.700 -0.088 0.000 2.600 160 S HA 0.329 5.015 4.470 0.361 0.000 0.265 160 S C 1.237 175.885 174.600 0.079 0.000 1.325 160 S CA 0.011 58.205 58.200 -0.011 0.000 1.002 160 S CB 1.250 64.439 63.200 -0.019 0.000 0.921 160 S HN 0.330 nan 8.310 nan 0.000 0.554 161 S N 1.096 116.832 115.700 0.060 0.000 2.399 161 S HA -0.136 4.550 4.470 0.361 0.000 0.231 161 S C 1.880 176.505 174.600 0.041 0.000 1.022 161 S CA 1.519 59.747 58.200 0.047 0.000 0.983 161 S CB -1.115 62.100 63.200 0.024 0.000 0.803 161 S HN 1.095 nan 8.310 nan 0.000 0.480 162 S N -1.049 114.691 115.700 0.068 0.000 2.528 162 S HA 0.214 4.901 4.470 0.361 0.000 0.219 162 S C 1.033 175.547 174.600 -0.145 0.000 0.985 162 S CA -0.348 57.833 58.200 -0.032 0.000 0.914 162 S CB -0.427 62.752 63.200 -0.037 0.000 0.776 162 S HN 0.603 nan 8.310 nan 0.000 0.526 163 Y N -0.205 120.043 120.300 -0.086 0.000 2.984 163 Y HA 0.395 5.161 4.550 0.359 0.000 0.193 163 Y C 1.443 177.239 175.900 -0.174 0.000 0.897 163 Y CA 0.040 58.064 58.100 -0.126 0.000 1.183 163 Y CB -0.488 37.966 38.460 -0.010 0.000 1.064 163 Y HN 0.199 nan 8.280 nan 0.000 0.462 164 W N 0.160 121.572 121.300 0.187 0.000 3.177 164 W HA 0.357 5.234 4.660 0.362 0.000 0.309 164 W C 1.249 177.814 176.519 0.076 0.000 1.224 164 W CA 0.665 58.084 57.345 0.123 0.000 1.718 164 W CB -0.038 29.511 29.460 0.149 0.000 1.078 164 W HN 0.640 nan 8.180 nan 0.000 0.618 165 G N 1.451 110.389 108.800 0.230 0.000 2.614 165 G HA2 -0.482 3.695 3.960 0.361 0.000 0.303 165 G HA3 -0.482 3.695 3.960 0.361 0.000 0.303 165 G C 1.225 176.204 174.900 0.131 0.000 1.270 165 G CA 1.399 46.577 45.100 0.131 0.000 0.988 165 G HN 0.447 nan 8.290 nan 0.000 0.551 166 S N -1.273 114.493 115.700 0.111 0.000 2.515 166 S HA 0.025 4.711 4.470 0.361 0.000 0.231 166 S C 2.102 176.776 174.600 0.123 0.000 0.987 166 S CA 2.125 60.386 58.200 0.101 0.000 0.936 166 S CB -0.314 62.929 63.200 0.073 0.000 0.766 166 S HN 0.920 nan 8.310 nan 0.000 0.528 167 T N 1.814 116.472 114.554 0.173 0.000 2.821 167 T HA 0.087 4.653 4.350 0.361 0.000 0.267 167 T C 0.707 175.495 174.700 0.147 0.000 1.046 167 T CA 0.810 63.005 62.100 0.159 0.000 1.139 167 T CB -0.242 68.800 68.868 0.291 0.000 0.871 167 T HN 0.268 nan 8.240 nan 0.000 0.454 168 V N 2.632 122.653 119.914 0.178 0.000 2.649 168 V HA 0.276 4.612 4.120 0.361 0.000 0.292 168 V C 0.086 176.306 176.094 0.210 0.000 1.055 168 V CA -0.327 62.053 62.300 0.133 0.000 1.023 168 V CB 1.295 33.172 31.823 0.090 0.000 0.992 168 V HN 0.174 nan 8.190 nan 0.000 0.480 169 K N 3.036 123.543 120.400 0.179 0.000 2.295 169 K HA 0.364 4.900 4.320 0.361 0.000 0.239 169 K C 0.619 177.271 176.600 0.087 0.000 0.991 169 K CA -0.922 55.457 56.287 0.152 0.000 0.845 169 K CB 0.890 33.402 32.500 0.019 0.000 1.197 169 K HN 0.453 nan 8.250 nan 0.000 0.441 170 N N 0.380 118.982 118.700 -0.165 0.000 2.520 170 N HA -0.132 4.824 4.740 0.361 0.000 0.185 170 N C 0.784 176.204 175.510 -0.150 0.000 1.068 170 N CA 1.039 53.902 53.050 -0.312 0.000 0.911 170 N CB 0.134 38.315 38.487 -0.509 0.000 0.961 170 N HN 0.530 nan 8.380 nan 0.000 0.446 171 S N -1.226 114.403 115.700 -0.119 0.000 2.650 171 S HA 0.162 4.849 4.470 0.361 0.000 0.219 171 S C 0.449 175.048 174.600 -0.002 0.000 0.960 171 S CA -0.146 57.995 58.200 -0.098 0.000 0.925 171 S CB -0.307 62.793 63.200 -0.167 0.000 0.775 171 S HN 0.156 nan 8.310 nan 0.000 0.525 172 M N 0.950 120.555 119.600 0.008 0.000 2.662 172 M HA 0.558 5.255 4.480 0.361 0.000 0.310 172 M C -1.268 175.061 176.300 0.050 0.000 1.204 172 M CA -0.851 54.467 55.300 0.030 0.000 0.891 172 M CB 2.446 35.039 32.600 -0.012 0.000 1.732 172 M HN -0.144 nan 8.290 nan 0.000 0.467 173 V N 0.651 120.611 119.914 0.076 0.000 2.459 173 V HA 0.418 4.755 4.120 0.361 0.000 0.295 173 V C -0.755 175.425 176.094 0.143 0.000 1.029 173 V CA -0.823 61.529 62.300 0.087 0.000 0.874 173 V CB 1.606 33.457 31.823 0.046 0.000 0.985 173 V HN 0.952 nan 8.190 nan 0.000 0.438 174 c N 3.901 122.560 118.600 0.098 0.000 2.358 174 c HA 0.937 5.724 4.570 0.361 0.000 0.342 174 c C 0.537 174.710 174.090 0.139 0.000 1.234 174 c CA -0.452 55.952 56.329 0.125 0.000 1.969 174 c CB 0.427 42.999 42.510 0.104 0.000 2.346 174 c HN 1.061 nan 8.230 nan 0.000 0.525 175 A N 2.451 125.406 122.820 0.226 0.000 2.488 175 A HA 0.910 5.446 4.320 0.361 0.000 0.298 175 A C 0.076 177.737 177.584 0.128 0.000 1.044 175 A CA 0.487 52.590 52.037 0.110 0.000 0.693 175 A CB 0.941 19.931 19.000 -0.017 0.000 1.272 175 A HN 2.359 nan 8.150 nan 0.000 0.402 176 G N 0.952 109.779 108.800 0.044 0.000 2.578 176 G HA2 0.447 4.624 3.960 0.361 0.000 0.232 176 G HA3 0.447 4.624 3.960 0.361 0.000 0.232 176 G C 1.350 176.301 174.900 0.085 0.000 1.176 176 G CA 1.349 46.473 45.100 0.039 0.000 0.968 176 G HN 2.855 nan 8.290 nan 0.000 0.583 177 G N -0.349 108.502 108.800 0.086 0.000 2.132 177 G HA2 0.007 4.184 3.960 0.361 0.000 0.234 177 G HA3 0.007 4.184 3.960 0.361 0.000 0.234 177 G C 0.772 175.690 174.900 0.030 0.000 0.989 177 G CA 1.416 46.561 45.100 0.076 0.000 0.676 177 G HN 2.199 nan 8.290 nan 0.000 0.522 178 D N -0.139 120.279 120.400 0.031 0.000 2.355 178 D HA 0.340 5.196 4.640 0.361 0.000 0.218 178 D C 1.902 178.205 176.300 0.005 0.000 1.004 178 D CA 0.981 54.993 54.000 0.021 0.000 0.880 178 D CB -0.548 40.272 40.800 0.033 0.000 0.911 178 D HN 1.602 nan 8.370 nan 0.000 0.528 179 G N -0.817 107.983 108.800 -0.000 0.000 2.175 179 G HA2 -0.296 3.880 3.960 0.361 0.000 0.244 179 G HA3 -0.296 3.880 3.960 0.361 0.000 0.244 179 G C 0.874 175.779 174.900 0.007 0.000 0.982 179 G CA 0.384 45.479 45.100 -0.008 0.000 0.641 179 G HN 0.384 nan 8.290 nan 0.000 0.527 180 V N -0.192 119.734 119.914 0.020 0.000 3.058 180 V HA 0.376 4.712 4.120 0.361 0.000 0.233 180 V C 1.311 177.428 176.094 0.038 0.000 1.255 180 V CA 1.010 63.327 62.300 0.028 0.000 1.267 180 V CB 0.267 32.109 31.823 0.033 0.000 1.049 180 V HN 0.299 nan 8.190 nan 0.000 0.486 181 R N 0.391 120.917 120.500 0.044 0.000 2.460 181 R HA 0.753 5.309 4.340 0.361 0.000 0.303 181 R C -0.664 175.667 176.300 0.051 0.000 0.968 181 R CA 0.189 56.320 56.100 0.051 0.000 0.889 181 R CB 1.915 32.250 30.300 0.059 0.000 1.123 181 R HN 0.364 nan 8.270 nan 0.000 0.455 182 S N 0.413 116.147 115.700 0.057 0.000 2.595 182 S HA 0.447 5.133 4.470 0.361 0.000 0.270 182 S C -0.653 173.984 174.600 0.063 0.000 1.145 182 S CA -0.524 57.713 58.200 0.062 0.000 0.825 182 S CB 1.322 64.555 63.200 0.055 0.000 1.107 182 S HN 0.751 nan 8.310 nan 0.000 0.461 183 G N 0.477 109.312 108.800 0.057 0.000 2.667 183 G HA2 0.536 4.712 3.960 0.361 0.000 0.250 183 G HA3 0.536 4.712 3.960 0.361 0.000 0.250 183 G C 0.007 174.933 174.900 0.042 0.000 1.212 183 G CA 0.168 45.291 45.100 0.039 0.000 0.874 183 G HN 1.022 nan 8.290 nan 0.000 0.561 184 c N -1.213 117.423 118.600 0.060 0.000 3.336 184 c HA 0.550 5.336 4.570 0.361 0.000 0.339 184 c C -0.544 173.607 174.090 0.102 0.000 1.468 184 c CA -0.691 55.684 56.329 0.076 0.000 1.287 184 c CB 1.014 43.569 42.510 0.075 0.000 1.682 184 c HN 0.813 nan 8.230 nan 0.000 0.451 185 Q N 0.629 120.497 119.800 0.113 0.000 2.315 185 Q HA 0.420 4.977 4.340 0.361 0.000 0.289 185 Q C 1.006 177.115 176.000 0.182 0.000 1.044 185 Q CA 2.156 58.044 55.803 0.143 0.000 0.920 185 Q CB 0.291 29.107 28.738 0.130 0.000 1.214 185 Q HN 1.484 nan 8.270 nan 0.000 0.392 186 G N 2.312 111.244 108.800 0.219 0.000 2.234 186 G HA2 -0.236 3.940 3.960 0.361 0.000 0.235 186 G HA3 -0.236 3.940 3.960 0.361 0.000 0.235 186 G C 0.497 175.618 174.900 0.368 0.000 0.997 186 G CA 0.176 45.468 45.100 0.319 0.000 0.623 186 G HN 0.639 nan 8.290 nan 0.000 0.514 187 D N 1.023 121.564 120.400 0.236 0.000 2.333 187 D HA 0.189 5.046 4.640 0.361 0.000 0.208 187 D C 1.396 177.778 176.300 0.137 0.000 0.984 187 D CA 0.725 54.838 54.000 0.188 0.000 0.873 187 D CB 0.073 40.942 40.800 0.116 0.000 0.935 187 D HN 0.364 nan 8.370 nan 0.000 0.521 188 S N -0.423 115.353 115.700 0.128 0.000 2.573 188 S HA 0.263 4.950 4.470 0.361 0.000 0.297 188 S C 1.591 176.178 174.600 -0.022 0.000 1.280 188 S CA 0.858 59.104 58.200 0.077 0.000 1.061 188 S CB 0.854 64.167 63.200 0.188 0.000 0.812 188 S HN 0.481 nan 8.310 nan 0.000 0.500 189 G N 2.178 110.933 108.800 -0.075 0.000 2.284 189 G HA2 -0.214 3.962 3.960 0.361 0.000 0.247 189 G HA3 -0.214 3.962 3.960 0.361 0.000 0.247 189 G C 0.481 175.374 174.900 -0.012 0.000 1.012 189 G CA 0.111 45.152 45.100 -0.098 0.000 0.618 189 G HN 1.133 nan 8.290 nan 0.000 0.521 190 G N 0.900 109.725 108.800 0.043 0.000 2.621 190 G HA2 0.608 4.784 3.960 0.361 0.000 0.271 190 G HA3 0.608 4.784 3.960 0.361 0.000 0.271 190 G C -2.016 172.889 174.900 0.008 0.000 1.236 190 G CA -0.205 44.925 45.100 0.050 0.000 0.958 190 G HN 0.395 nan 8.290 nan 0.000 0.512 191 P HA 0.294 nan 4.420 nan 0.000 0.282 191 P C -1.040 176.029 177.300 -0.386 0.000 1.249 191 P CA -0.549 62.365 63.100 -0.309 0.000 0.806 191 P CB 1.913 33.237 31.700 -0.627 0.000 0.984 192 L N 4.173 125.140 121.223 -0.427 0.000 2.280 192 L HA 0.360 4.916 4.340 0.361 0.000 0.287 192 L C -0.244 176.400 176.870 -0.377 0.000 1.023 192 L CA -0.362 54.156 54.840 -0.536 0.000 0.819 192 L CB 0.134 41.600 42.059 -0.987 0.000 1.212 192 L HN 0.351 nan 8.230 nan 0.000 0.420 193 H N 4.579 123.571 119.070 -0.130 0.000 2.594 193 H HA 0.377 5.145 4.556 0.354 0.000 0.304 193 H C -0.834 174.659 175.328 0.275 0.000 1.068 193 H CA -0.548 55.551 56.048 0.085 0.000 1.308 193 H CB 1.034 30.766 29.762 -0.049 0.000 1.409 193 H HN 0.578 nan 8.280 nan 0.000 0.460 194 c N 4.171 123.013 118.600 0.404 0.000 2.455 194 c HA 0.205 4.991 4.570 0.361 0.000 0.320 194 c C 0.375 174.535 174.090 0.116 0.000 1.226 194 c CA -0.953 55.484 56.329 0.179 0.000 1.569 194 c CB 1.236 43.611 42.510 -0.226 0.000 2.200 194 c HN 0.651 nan 8.230 nan 0.000 0.491 195 L N 4.310 125.474 121.223 -0.097 0.000 2.315 195 L HA 0.617 5.173 4.340 0.361 0.000 0.283 195 L C -0.526 176.243 176.870 -0.167 0.000 1.089 195 L CA 0.659 55.276 54.840 -0.372 0.000 0.833 195 L CB 0.362 42.124 42.059 -0.495 0.000 1.170 195 L HN 0.560 nan 8.230 nan 0.000 0.442 196 V N 5.606 125.457 119.914 -0.106 0.000 2.525 196 V HA 0.400 4.736 4.120 0.361 0.000 0.299 196 V C -0.000 176.076 176.094 -0.029 0.000 1.034 196 V CA -0.951 61.323 62.300 -0.043 0.000 0.863 196 V CB 1.523 33.364 31.823 0.029 0.000 0.999 196 V HN 0.816 nan 8.190 nan 0.000 0.423 197 N N 3.919 122.601 118.700 -0.031 0.000 2.727 197 N HA -0.228 4.728 4.740 0.361 0.000 0.249 197 N C 1.179 176.670 175.510 -0.031 0.000 1.048 197 N CA 1.573 54.610 53.050 -0.021 0.000 0.714 197 N CB -0.896 37.588 38.487 -0.004 0.000 0.959 197 N HN 1.583 nan 8.380 nan 0.000 0.544 198 G N -0.893 107.871 108.800 -0.060 0.000 2.195 198 G HA2 -0.336 3.840 3.960 0.361 0.000 0.246 198 G HA3 -0.336 3.840 3.960 0.361 0.000 0.246 198 G C -0.204 174.649 174.900 -0.079 0.000 0.984 198 G CA 0.658 45.719 45.100 -0.065 0.000 0.633 198 G HN 0.665 nan 8.290 nan 0.000 0.525 199 Q N -0.395 119.361 119.800 -0.074 0.000 2.353 199 Q HA 0.626 5.182 4.340 0.361 0.000 0.268 199 Q C -0.984 175.004 176.000 -0.020 0.000 1.045 199 Q CA -1.029 54.765 55.803 -0.014 0.000 0.811 199 Q CB 1.265 30.025 28.738 0.036 0.000 1.305 199 Q HN 0.221 nan 8.270 nan 0.000 0.447 200 Y N 1.054 121.434 120.300 0.133 0.000 2.359 200 Y HA 0.482 5.252 4.550 0.367 0.000 0.330 200 Y C 0.335 176.368 175.900 0.221 0.000 1.143 200 Y CA 0.354 58.583 58.100 0.216 0.000 1.318 200 Y CB 1.458 40.097 38.460 0.298 0.000 1.234 200 Y HN 0.658 nan 8.280 nan 0.000 0.522 201 A N 2.101 125.174 122.820 0.421 0.000 2.479 201 A HA 0.742 5.278 4.320 0.361 0.000 0.296 201 A C -1.519 176.264 177.584 0.332 0.000 1.121 201 A CA -0.814 51.410 52.037 0.312 0.000 0.743 201 A CB 1.101 20.216 19.000 0.192 0.000 1.323 201 A HN 0.434 nan 8.150 nan 0.000 0.415 202 V N 2.913 122.918 119.914 0.151 0.000 2.322 202 V HA 0.177 4.513 4.120 0.361 0.000 0.258 202 V C 0.785 176.865 176.094 -0.023 0.000 1.074 202 V CA -0.014 62.311 62.300 0.041 0.000 0.909 202 V CB -0.330 31.481 31.823 -0.020 0.000 1.090 202 V HN 0.994 nan 8.190 nan 0.000 0.486 203 H N 3.115 122.144 119.070 -0.068 0.000 2.544 203 H HA 0.236 5.006 4.556 0.358 0.000 0.269 203 H C 1.096 176.367 175.328 -0.094 0.000 0.970 203 H CA 0.717 56.725 56.048 -0.067 0.000 1.219 203 H CB 1.262 30.976 29.762 -0.080 0.000 1.421 203 H HN 0.675 nan 8.280 nan 0.000 0.555 204 G N 0.411 109.174 108.800 -0.061 0.000 2.612 204 G HA2 0.445 4.621 3.960 0.361 0.000 0.298 204 G HA3 0.445 4.621 3.960 0.361 0.000 0.298 204 G C -1.360 173.563 174.900 0.038 0.000 1.336 204 G CA -0.355 44.718 45.100 -0.046 0.000 0.953 204 G HN -0.018 nan 8.290 nan 0.000 0.482 205 V N 1.399 121.397 119.914 0.140 0.000 2.378 205 V HA 0.341 4.677 4.120 0.361 0.000 0.288 205 V C 0.437 176.631 176.094 0.167 0.000 1.016 205 V CA -0.667 61.694 62.300 0.101 0.000 0.840 205 V CB 1.314 33.128 31.823 -0.015 0.000 0.994 205 V HN 0.812 nan 8.190 nan 0.000 0.431 206 T N 3.500 118.165 114.554 0.185 0.000 2.871 206 T HA 0.072 4.638 4.350 0.361 0.000 0.296 206 T C 1.027 175.663 174.700 -0.106 0.000 0.998 206 T CA 0.792 62.838 62.100 -0.090 0.000 1.162 206 T CB 1.033 69.879 68.868 -0.037 0.000 0.947 206 T HN 0.817 nan 8.240 nan 0.000 0.536 207 S N 2.349 117.914 115.700 -0.224 0.000 2.891 207 S HA 0.456 5.142 4.470 0.361 0.000 0.247 207 S C -0.201 174.463 174.600 0.107 0.000 1.063 207 S CA -0.391 57.829 58.200 0.032 0.000 0.857 207 S CB 0.222 63.435 63.200 0.022 0.000 0.800 207 S HN 0.689 nan 8.310 nan 0.000 0.540 208 F N 1.030 120.848 119.950 -0.220 0.000 2.693 208 F HA 0.771 5.513 4.527 0.358 0.000 0.309 208 F C -0.961 174.746 175.800 -0.155 0.000 1.129 208 F CA -1.251 56.638 58.000 -0.185 0.000 0.948 208 F CB 1.242 40.122 39.000 -0.201 0.000 1.315 208 F HN 0.063 nan 8.300 nan 0.000 0.447 209 V N -1.196 118.855 119.914 0.229 0.000 3.155 209 V HA 0.775 5.111 4.120 0.361 0.000 0.313 209 V C -0.042 176.380 176.094 0.545 0.000 1.162 209 V CA -0.739 61.753 62.300 0.320 0.000 1.048 209 V CB 1.058 32.979 31.823 0.165 0.000 1.092 209 V HN 1.193 nan 8.190 nan 0.000 0.447 210 S N -0.187 115.803 115.700 0.483 0.000 2.560 210 S HA 0.225 4.912 4.470 0.361 0.000 0.284 210 S C 1.139 175.847 174.600 0.180 0.000 1.327 210 S CA 0.138 58.522 58.200 0.307 0.000 1.055 210 S CB 0.370 63.571 63.200 0.003 0.000 0.868 210 S HN 0.776 nan 8.310 nan 0.000 0.506 211 R N 2.845 123.428 120.500 0.138 0.000 2.200 211 R HA -0.014 4.543 4.340 0.361 0.000 0.234 211 R C 1.884 178.207 176.300 0.038 0.000 1.127 211 R CA 1.238 57.382 56.100 0.073 0.000 0.989 211 R CB -0.305 30.024 30.300 0.049 0.000 0.869 211 R HN 0.653 nan 8.270 nan 0.000 0.459 212 L N -0.858 120.374 121.223 0.014 0.000 2.217 212 L HA 0.031 4.588 4.340 0.361 0.000 0.211 212 L C 0.942 177.816 176.870 0.006 0.000 1.107 212 L CA 0.698 55.535 54.840 -0.006 0.000 0.783 212 L CB 0.191 42.226 42.059 -0.040 0.000 0.919 212 L HN 0.352 nan 8.230 nan 0.000 0.442 213 G N -3.847 104.968 108.800 0.024 0.000 2.328 213 G HA2 0.073 4.249 3.960 0.361 0.000 0.299 213 G HA3 0.073 4.249 3.960 0.361 0.000 0.299 213 G C -0.302 174.627 174.900 0.049 0.000 1.435 213 G CA -0.345 44.773 45.100 0.031 0.000 0.865 213 G HN -0.184 nan 8.290 nan 0.000 0.601 214 c N 0.087 118.717 118.600 0.051 0.000 2.587 214 c HA 0.124 4.910 4.570 0.361 0.000 0.282 214 c C 1.429 175.549 174.090 0.050 0.000 1.277 214 c CA 0.951 57.317 56.329 0.061 0.000 1.702 214 c CB -0.771 41.775 42.510 0.058 0.000 2.113 214 c HN 0.768 nan 8.230 nan 0.000 0.490 215 N N 1.329 120.050 118.700 0.034 0.000 2.918 215 N HA 0.264 5.221 4.740 0.361 0.000 0.247 215 N C -1.215 174.295 175.510 0.000 0.000 1.117 215 N CA 0.274 53.338 53.050 0.024 0.000 1.005 215 N CB 0.509 39.011 38.487 0.025 0.000 1.297 215 N HN 0.229 nan 8.380 nan 0.000 0.513 216 V N 1.508 121.413 119.914 -0.016 0.000 2.417 216 V HA 0.250 4.586 4.120 0.361 0.000 0.291 216 V C 0.427 176.468 176.094 -0.089 0.000 1.024 216 V CA -0.693 61.571 62.300 -0.061 0.000 0.861 216 V CB 1.618 33.389 31.823 -0.088 0.000 0.985 216 V HN 0.507 nan 8.190 nan 0.000 0.436 217 T N 5.630 120.124 114.554 -0.100 0.000 2.908 217 T HA 0.146 4.712 4.350 0.361 0.000 0.301 217 T C 0.961 175.516 174.700 -0.242 0.000 1.019 217 T CA 0.206 62.227 62.100 -0.131 0.000 1.152 217 T CB -0.105 68.695 68.868 -0.114 0.000 0.966 217 T HN 0.777 nan 8.240 nan 0.000 0.540 218 R N 0.142 120.456 120.500 -0.310 0.000 3.953 218 R HA -0.133 4.423 4.340 0.361 0.000 0.340 218 R C -0.389 175.609 176.300 -0.503 0.000 1.195 218 R CA 0.785 56.493 56.100 -0.652 0.000 0.929 218 R CB -0.938 28.821 30.300 -0.903 0.000 1.402 218 R HN 0.420 nan 8.270 nan 0.000 0.540 219 K N 0.505 120.728 120.400 -0.296 0.000 2.762 219 K HA 0.259 4.795 4.320 0.361 0.000 0.180 219 K C -2.467 174.214 176.600 0.135 0.000 1.067 219 K CA -1.681 54.408 56.287 -0.331 0.000 0.973 219 K CB 1.521 33.715 32.500 -0.510 0.000 1.290 219 K HN 0.011 nan 8.250 nan 0.000 0.604 220 P HA -0.016 nan 4.420 nan 0.000 0.268 220 P C -0.078 177.423 177.300 0.335 0.000 1.208 220 P CA 0.039 63.327 63.100 0.313 0.000 0.777 220 P CB 0.385 32.273 31.700 0.312 0.000 0.875 221 T N 0.961 115.594 114.554 0.131 0.000 2.940 221 T HA 0.194 4.760 4.350 0.361 0.000 0.309 221 T C 0.285 174.751 174.700 -0.391 0.000 1.056 221 T CA 0.031 62.050 62.100 -0.136 0.000 1.137 221 T CB 0.028 68.788 68.868 -0.181 0.000 0.976 221 T HN 0.108 nan 8.240 nan 0.000 0.547 222 V N 3.896 123.296 119.914 -0.856 0.000 2.555 222 V HA 0.602 4.938 4.120 0.361 0.000 0.302 222 V C -0.721 174.777 176.094 -0.993 0.000 1.038 222 V CA -0.833 60.891 62.300 -0.959 0.000 0.887 222 V CB 1.175 31.944 31.823 -1.757 0.000 0.991 222 V HN 0.728 nan 8.190 nan 0.000 0.434 223 F N 0.554 120.309 119.950 -0.325 0.000 2.532 223 F HA 0.502 5.237 4.527 0.347 0.000 0.321 223 F C 0.795 176.515 175.800 -0.134 0.000 1.089 223 F CA -0.772 57.116 58.000 -0.187 0.000 0.926 223 F CB 1.797 40.722 39.000 -0.124 0.000 1.168 223 F HN 0.338 nan 8.300 nan 0.000 0.459 224 T N 2.072 116.665 114.554 0.064 0.000 2.867 224 T HA 0.056 4.622 4.350 0.361 0.000 0.297 224 T C 0.321 175.086 174.700 0.109 0.000 0.989 224 T CA -0.206 61.919 62.100 0.042 0.000 1.159 224 T CB 0.080 68.893 68.868 -0.091 0.000 0.928 224 T HN 0.470 nan 8.240 nan 0.000 0.538 225 R N 3.728 124.314 120.500 0.144 0.000 2.309 225 R HA 0.187 4.743 4.340 0.361 0.000 0.331 225 R C 1.030 177.443 176.300 0.188 0.000 1.116 225 R CA -0.285 55.892 56.100 0.128 0.000 0.970 225 R CB -0.125 30.220 30.300 0.074 0.000 1.024 225 R HN 0.534 nan 8.270 nan 0.000 0.472 226 V N 2.991 122.977 119.914 0.121 0.000 2.392 226 V HA -0.288 4.048 4.120 0.361 0.000 0.249 226 V C 2.112 178.274 176.094 0.113 0.000 1.059 226 V CA 2.356 64.732 62.300 0.126 0.000 1.051 226 V CB -0.393 31.442 31.823 0.020 0.000 0.658 226 V HN 0.930 nan 8.190 nan 0.000 0.455 227 S N 0.567 116.278 115.700 0.018 0.000 2.555 227 S HA 0.060 4.746 4.470 0.361 0.000 0.230 227 S C 1.810 176.387 174.600 -0.039 0.000 0.978 227 S CA 0.856 59.043 58.200 -0.022 0.000 0.934 227 S CB -0.227 62.944 63.200 -0.047 0.000 0.766 227 S HN 0.561 nan 8.310 nan 0.000 0.533 228 A N -0.084 122.688 122.820 -0.080 0.000 2.167 228 A HA 0.290 4.826 4.320 0.361 0.000 0.214 228 A C 1.057 178.346 177.584 -0.491 0.000 1.151 228 A CA 0.395 52.238 52.037 -0.323 0.000 0.735 228 A CB -0.476 18.223 19.000 -0.502 0.000 0.802 228 A HN 0.654 nan 8.150 nan 0.000 0.467 229 Y N -1.530 118.803 120.300 0.055 0.000 2.675 229 Y HA 0.260 5.031 4.550 0.368 0.000 0.248 229 Y C 1.509 177.525 175.900 0.195 0.000 1.161 229 Y CA -0.943 57.251 58.100 0.156 0.000 1.203 229 Y CB 0.406 38.957 38.460 0.151 0.000 1.262 229 Y HN 0.115 nan 8.280 nan 0.000 0.544 230 I N 0.111 120.783 120.570 0.169 0.000 2.208 230 I HA -0.286 4.100 4.170 0.361 0.000 0.245 230 I C 2.385 178.559 176.117 0.094 0.000 1.097 230 I CA 1.976 63.340 61.300 0.107 0.000 1.363 230 I CB -1.339 36.682 38.000 0.036 0.000 1.051 230 I HN 0.267 nan 8.210 nan 0.000 0.413 231 S N -0.357 115.403 115.700 0.100 0.000 2.383 231 S HA -0.232 4.454 4.470 0.361 0.000 0.227 231 S C 1.876 176.540 174.600 0.107 0.000 1.026 231 S CA 0.649 58.892 58.200 0.071 0.000 0.981 231 S CB -1.109 62.127 63.200 0.060 0.000 0.818 231 S HN 0.591 nan 8.310 nan 0.000 0.472 232 W N 2.500 123.838 121.300 0.063 0.000 2.333 232 W HA -0.024 4.846 4.660 0.351 0.000 0.316 232 W C 1.784 178.311 176.519 0.013 0.000 1.215 232 W CA 1.343 58.739 57.345 0.087 0.000 1.278 232 W CB -0.518 29.117 29.460 0.292 0.000 1.154 232 W HN 0.230 nan 8.180 nan 0.000 0.486 233 I N 0.963 121.534 120.570 0.001 0.000 2.127 233 I HA -0.415 3.972 4.170 0.361 0.000 0.241 233 I C 2.053 177.920 176.117 -0.416 0.000 1.075 233 I CA 2.282 63.392 61.300 -0.317 0.000 1.334 233 I CB -0.949 37.031 38.000 -0.033 0.000 1.040 233 I HN 0.139 nan 8.210 nan 0.000 0.405 234 N N 0.700 119.259 118.700 -0.235 0.000 2.120 234 N HA -0.180 4.776 4.740 0.361 0.000 0.188 234 N C 1.588 176.931 175.510 -0.278 0.000 1.024 234 N CA 1.144 54.056 53.050 -0.231 0.000 0.852 234 N CB -0.173 38.238 38.487 -0.127 0.000 1.003 234 N HN 0.330 nan 8.380 nan 0.000 0.424 235 N N 0.628 119.164 118.700 -0.274 0.000 2.166 235 N HA -0.087 4.870 4.740 0.361 0.000 0.186 235 N C 1.747 177.039 175.510 -0.363 0.000 1.019 235 N CA 0.721 53.615 53.050 -0.261 0.000 0.856 235 N CB -0.431 37.935 38.487 -0.202 0.000 0.993 235 N HN 0.083 nan 8.380 nan 0.000 0.426 236 V N 1.405 120.964 119.914 -0.593 0.000 2.358 236 V HA -0.112 4.224 4.120 0.361 0.000 0.246 236 V C 2.227 177.964 176.094 -0.596 0.000 1.047 236 V CA 1.067 62.986 62.300 -0.635 0.000 1.035 236 V CB -0.309 30.924 31.823 -0.984 0.000 0.658 236 V HN 0.203 nan 8.190 nan 0.000 0.452 237 I N 0.507 120.632 120.570 -0.741 0.000 2.315 237 I HA -0.177 4.210 4.170 0.361 0.000 0.248 237 I C 2.591 178.527 176.117 -0.303 0.000 1.117 237 I CA 1.325 62.158 61.300 -0.777 0.000 1.404 237 I CB -0.481 37.028 38.000 -0.819 0.000 1.071 237 I HN 0.270 nan 8.210 nan 0.000 0.419 238 A N -0.117 122.552 122.820 -0.252 0.000 2.015 238 A HA -0.132 4.405 4.320 0.361 0.000 0.219 238 A C 2.294 179.828 177.584 -0.083 0.000 1.163 238 A CA 1.908 53.866 52.037 -0.132 0.000 0.646 238 A CB -0.384 18.541 19.000 -0.125 0.000 0.806 238 A HN 0.418 nan 8.150 nan 0.000 0.448 239 S N -0.307 115.329 115.700 -0.106 0.000 2.524 239 S HA 0.162 4.848 4.470 0.361 0.000 0.215 239 S C 0.573 175.178 174.600 0.008 0.000 0.986 239 S CA -0.482 57.686 58.200 -0.053 0.000 0.911 239 S CB 0.041 63.193 63.200 -0.081 0.000 0.805 239 S HN 0.574 nan 8.310 nan 0.000 0.501 240 N N 0.000 118.738 118.700 0.063 0.000 1.763 240 N HA 0.000 4.956 4.740 0.361 0.000 0.220 240 N CA 0.000 53.178 53.050 0.213 0.000 0.885 240 N CB 0.000 38.733 38.487 0.409 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667