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 1i8a_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVATAKYGTP VIDGEIDEIW NTTEEIETKA VAMGSLDKNA TAKVRVLWDE DATA SEQUENCE NYLYVLAIVK DPVLNKDNSN PWEQDSVEIF IDENNHKTGY YEDDDAQFRV DATA SEQUENCE NYMNEQTFGT GGSPARFKTA VKLIEGGYIV EAAIKWKTIK PTPNTVIGFN DATA SEQUENCE IQVNDANEKG QRVGIISWSD PTNNSWRDPS KFGNLRLIK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.040 0.000 1.140 0 M CA 0.000 55.158 55.300 -0.236 0.000 0.988 0 M CB 0.000 32.171 32.600 -0.715 0.000 1.302 1 V N 0.334 120.352 119.914 0.174 0.000 2.735 1 V HA 1.107 5.226 4.120 -0.001 0.000 0.310 1 V C -0.142 176.215 176.094 0.438 0.000 1.061 1 V CA -0.397 62.090 62.300 0.311 0.000 0.913 1 V CB 0.799 32.724 31.823 0.169 0.000 1.005 1 V HN 2.941 nan 8.190 nan 0.000 0.428 2 A N 2.870 125.926 122.820 0.393 0.000 2.583 2 A HA 1.046 5.366 4.320 -0.001 0.000 0.289 2 A C -0.203 177.432 177.584 0.085 0.000 1.151 2 A CA -0.140 52.022 52.037 0.208 0.000 0.695 2 A CB 1.870 20.889 19.000 0.031 0.000 1.290 2 A HN 1.981 nan 8.150 nan 0.000 0.419 3 T N -2.275 112.296 114.554 0.029 0.000 2.906 3 T HA 0.850 5.199 4.350 -0.001 0.000 0.295 3 T C -0.556 174.155 174.700 0.019 0.000 1.075 3 T CA -0.108 62.008 62.100 0.028 0.000 1.005 3 T CB 1.766 70.673 68.868 0.065 0.000 1.136 3 T HN 2.182 nan 8.240 nan 0.000 0.498 4 A N 2.090 124.955 122.820 0.075 0.000 2.381 4 A HA 0.713 5.032 4.320 -0.001 0.000 0.299 4 A C -0.313 177.503 177.584 0.386 0.000 1.049 4 A CA -0.977 51.166 52.037 0.176 0.000 0.715 4 A CB 1.121 20.216 19.000 0.158 0.000 1.222 4 A HN 0.675 nan 8.150 nan 0.000 0.428 5 K N 1.102 121.670 120.400 0.280 0.000 2.154 5 K HA 0.171 4.491 4.320 -0.001 0.000 0.264 5 K C -0.606 176.043 176.600 0.082 0.000 1.008 5 K CA -0.174 56.261 56.287 0.245 0.000 0.937 5 K CB 0.891 33.451 32.500 0.100 0.000 1.002 5 K HN 0.733 nan 8.250 nan 0.000 0.469 6 Y N 0.147 120.307 120.300 -0.233 0.000 2.511 6 Y HA 0.299 4.849 4.550 -0.000 0.000 0.332 6 Y C 0.476 176.088 175.900 -0.479 0.000 1.177 6 Y CA 1.215 58.813 58.100 -0.836 0.000 1.422 6 Y CB 0.576 38.585 38.460 -0.751 0.000 1.271 6 Y HN 0.723 nan 8.280 nan 0.000 0.550 7 G N 2.638 110.805 108.800 -1.054 0.000 2.340 7 G HA2 0.361 4.321 3.960 -0.001 0.000 0.298 7 G HA3 0.361 4.321 3.960 -0.001 0.000 0.298 7 G C -1.680 172.771 174.900 -0.748 0.000 1.498 7 G CA -0.911 43.759 45.100 -0.717 0.000 0.847 7 G HN 0.541 nan 8.290 nan 0.000 0.594 8 T N 3.292 117.441 114.554 -0.676 0.000 3.009 8 T HA 0.604 4.954 4.350 -0.001 0.000 0.346 8 T C -2.243 171.997 174.700 -0.767 0.000 1.092 8 T CA -0.660 60.972 62.100 -0.780 0.000 1.080 8 T CB 1.802 70.408 68.868 -0.436 0.000 1.037 8 T HN 0.589 nan 8.240 nan 0.000 0.487 9 P HA 0.496 nan 4.420 nan 0.000 0.278 9 P C -0.720 176.309 177.300 -0.452 0.000 1.266 9 P CA -0.545 62.141 63.100 -0.690 0.000 0.807 9 P CB 1.118 32.318 31.700 -0.833 0.000 1.094 10 V N 2.504 122.279 119.914 -0.232 0.000 2.406 10 V HA 0.119 4.238 4.120 -0.001 0.000 0.272 10 V C 0.702 176.761 176.094 -0.059 0.000 1.043 10 V CA -0.681 61.534 62.300 -0.142 0.000 0.915 10 V CB 0.741 32.506 31.823 -0.097 0.000 0.988 10 V HN 0.355 nan 8.190 nan 0.000 0.466 11 I N 6.305 126.839 120.570 -0.060 0.000 2.389 11 I HA 0.233 4.403 4.170 -0.001 0.000 0.295 11 I C 0.498 176.600 176.117 -0.025 0.000 1.117 11 I CA 0.335 61.624 61.300 -0.018 0.000 1.317 11 I CB 0.129 38.104 38.000 -0.042 0.000 1.431 11 I HN 0.886 nan 8.210 nan 0.000 0.521 12 D N 2.647 123.044 120.400 -0.005 0.000 2.475 12 D HA 0.128 4.767 4.640 -0.001 0.000 0.306 12 D C 1.063 177.358 176.300 -0.008 0.000 1.304 12 D CA 0.542 54.534 54.000 -0.013 0.000 0.862 12 D CB 0.288 41.080 40.800 -0.013 0.000 1.306 12 D HN 0.596 nan 8.370 nan 0.000 0.494 13 G N -0.008 108.790 108.800 -0.004 0.000 2.195 13 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 13 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 13 G C -0.143 174.748 174.900 -0.015 0.000 0.984 13 G CA 0.034 45.125 45.100 -0.015 0.000 0.633 13 G HN 0.308 nan 8.290 nan 0.000 0.525 14 E N 0.123 120.326 120.200 0.007 0.000 2.242 14 E HA 0.521 4.871 4.350 -0.001 0.000 0.275 14 E C 0.492 177.121 176.600 0.048 0.000 1.002 14 E CA -0.719 55.690 56.400 0.014 0.000 0.841 14 E CB 1.323 31.034 29.700 0.018 0.000 1.109 14 E HN 0.381 nan 8.360 nan 0.000 0.394 15 I N 3.050 123.643 120.570 0.038 0.000 2.294 15 I HA 0.025 4.195 4.170 -0.001 0.000 0.295 15 I C -0.081 176.166 176.117 0.217 0.000 1.098 15 I CA -0.450 60.912 61.300 0.104 0.000 1.277 15 I CB 0.018 38.022 38.000 0.007 0.000 1.434 15 I HN 0.172 nan 8.210 nan 0.000 0.498 16 D N 4.620 125.246 120.400 0.377 0.000 2.400 16 D HA -0.062 4.577 4.640 -0.001 0.000 0.238 16 D C 1.173 177.551 176.300 0.130 0.000 1.157 16 D CA -0.068 54.020 54.000 0.147 0.000 0.889 16 D CB 0.902 41.664 40.800 -0.063 0.000 1.199 16 D HN 0.534 nan 8.370 nan 0.000 0.436 17 E N 0.802 121.015 120.200 0.021 0.000 2.110 17 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 17 E C 1.821 178.412 176.600 -0.015 0.000 0.988 17 E CA 0.472 56.880 56.400 0.014 0.000 0.804 17 E CB -0.000 29.691 29.700 -0.016 0.000 0.745 17 E HN 0.613 nan 8.360 nan 0.000 0.458 18 I N -0.059 120.438 120.570 -0.122 0.000 2.530 18 I HA -0.241 3.929 4.170 -0.001 0.000 0.257 18 I C 1.315 177.324 176.117 -0.181 0.000 1.179 18 I CA 1.055 62.232 61.300 -0.205 0.000 1.440 18 I CB -0.080 37.706 38.000 -0.357 0.000 1.087 18 I HN 0.307 nan 8.210 nan 0.000 0.440 19 W N 0.928 122.189 121.300 -0.066 0.000 2.392 19 W HA -0.170 4.489 4.660 -0.000 0.000 0.279 19 W C 2.264 178.763 176.519 -0.034 0.000 1.225 19 W CA 0.535 57.848 57.345 -0.052 0.000 1.233 19 W CB -0.503 28.926 29.460 -0.051 0.000 1.122 19 W HN 0.159 nan 8.180 nan 0.000 0.561 20 N N -0.280 118.523 118.700 0.172 0.000 2.453 20 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 20 N C 1.628 177.178 175.510 0.067 0.000 1.041 20 N CA 1.832 54.944 53.050 0.102 0.000 0.900 20 N CB -0.504 38.022 38.487 0.064 0.000 0.961 20 N HN 0.264 nan 8.380 nan 0.000 0.443 21 T N -3.457 111.123 114.554 0.044 0.000 3.113 21 T HA 0.029 4.378 4.350 -0.001 0.000 0.256 21 T C 0.954 175.683 174.700 0.047 0.000 1.131 21 T CA 0.223 62.340 62.100 0.027 0.000 1.074 21 T CB 0.260 69.123 68.868 -0.009 0.000 0.944 21 T HN -0.133 nan 8.240 nan 0.000 0.516 22 T N 2.050 116.651 114.554 0.077 0.000 2.912 22 T HA 0.409 4.759 4.350 -0.001 0.000 0.288 22 T C -0.492 174.262 174.700 0.089 0.000 1.030 22 T CA -1.004 61.151 62.100 0.092 0.000 1.020 22 T CB 1.645 70.586 68.868 0.121 0.000 1.056 22 T HN 0.596 nan 8.240 nan 0.000 0.480 23 E N 2.338 122.579 120.200 0.069 0.000 2.408 23 E HA 0.177 4.527 4.350 -0.001 0.000 0.259 23 E C -0.215 176.408 176.600 0.037 0.000 1.110 23 E CA -0.537 55.895 56.400 0.053 0.000 0.929 23 E CB 0.652 30.381 29.700 0.049 0.000 0.971 23 E HN 0.600 nan 8.360 nan 0.000 0.438 24 E N 2.631 122.848 120.200 0.029 0.000 2.166 24 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 24 E C -0.541 176.061 176.600 0.003 0.000 0.941 24 E CA -0.822 55.582 56.400 0.006 0.000 0.784 24 E CB 0.947 30.652 29.700 0.009 0.000 1.115 24 E HN 0.582 nan 8.360 nan 0.000 0.399 25 I N 0.318 120.864 120.570 -0.040 0.000 2.797 25 I HA 0.576 4.745 4.170 -0.001 0.000 0.307 25 I C -0.645 175.488 176.117 0.026 0.000 1.033 25 I CA -0.947 60.340 61.300 -0.021 0.000 1.071 25 I CB 1.964 39.802 38.000 -0.269 0.000 1.255 25 I HN 0.301 nan 8.210 nan 0.000 0.445 26 E N 2.232 122.518 120.200 0.144 0.000 2.244 26 E HA 0.312 4.662 4.350 -0.001 0.000 0.266 26 E C -0.739 176.007 176.600 0.243 0.000 0.914 26 E CA -0.749 55.737 56.400 0.144 0.000 0.794 26 E CB 1.941 31.712 29.700 0.118 0.000 1.210 26 E HN 0.726 nan 8.360 nan 0.000 0.414 27 T N -0.908 113.750 114.554 0.173 0.000 2.875 27 T HA 0.386 4.735 4.350 -0.001 0.000 0.307 27 T C 0.367 175.152 174.700 0.141 0.000 1.013 27 T CA -0.586 61.632 62.100 0.195 0.000 0.970 27 T CB 0.135 69.088 68.868 0.143 0.000 0.986 27 T HN 0.310 nan 8.240 nan 0.000 0.536 28 K N 1.547 122.033 120.400 0.142 0.000 2.438 28 K HA 0.360 4.680 4.320 -0.001 0.000 0.206 28 K C 0.603 177.238 176.600 0.059 0.000 1.081 28 K CA -0.383 55.957 56.287 0.088 0.000 1.053 28 K CB 0.993 33.542 32.500 0.081 0.000 0.908 28 K HN 0.673 nan 8.250 nan 0.000 0.556 29 A N 1.985 124.840 122.820 0.059 0.000 2.415 29 A HA 0.327 4.647 4.320 -0.001 0.000 0.309 29 A C 0.023 177.632 177.584 0.042 0.000 1.356 29 A CA -0.335 51.718 52.037 0.026 0.000 0.998 29 A CB 0.077 19.076 19.000 -0.001 0.000 1.145 29 A HN -0.017 nan 8.150 nan 0.000 0.545 30 V N 2.693 122.628 119.914 0.035 0.000 2.461 30 V HA 0.400 4.519 4.120 -0.001 0.000 0.275 30 V C 1.164 177.281 176.094 0.038 0.000 1.047 30 V CA 0.657 62.982 62.300 0.041 0.000 0.955 30 V CB 0.979 32.824 31.823 0.036 0.000 0.988 30 V HN 1.002 nan 8.190 nan 0.000 0.471 31 A N 4.906 127.756 122.820 0.049 0.000 2.055 31 A HA 0.525 4.844 4.320 -0.001 0.000 0.205 31 A C 0.567 178.181 177.584 0.050 0.000 1.235 31 A CA 0.292 52.359 52.037 0.049 0.000 0.822 31 A CB 0.361 19.400 19.000 0.064 0.000 0.903 31 A HN 0.682 nan 8.150 nan 0.000 0.473 32 M N -1.561 118.072 119.600 0.055 0.000 2.413 32 M HA 0.505 4.984 4.480 -0.001 0.000 0.287 32 M C -0.021 176.309 176.300 0.049 0.000 1.186 32 M CA 0.592 55.922 55.300 0.051 0.000 0.927 32 M CB 1.805 34.441 32.600 0.060 0.000 1.715 32 M HN 1.126 nan 8.290 nan 0.000 0.478 33 G N 2.222 111.047 108.800 0.040 0.000 2.568 33 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.222 33 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.222 33 G C -1.056 173.863 174.900 0.033 0.000 1.321 33 G CA -0.198 44.923 45.100 0.036 0.000 0.893 33 G HN 1.596 nan 8.290 nan 0.000 0.569 34 S N -1.617 114.102 115.700 0.031 0.000 2.564 34 S HA 0.693 5.163 4.470 -0.001 0.000 0.274 34 S C 1.105 175.722 174.600 0.029 0.000 1.124 34 S CA -0.040 58.176 58.200 0.028 0.000 0.869 34 S CB 1.767 64.981 63.200 0.022 0.000 1.105 34 S HN 1.181 nan 8.310 nan 0.000 0.472 35 L N 1.028 122.268 121.223 0.029 0.000 2.079 35 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 35 L C 2.301 179.185 176.870 0.022 0.000 1.081 35 L CA 1.936 56.793 54.840 0.029 0.000 0.752 35 L CB -0.618 41.459 42.059 0.030 0.000 0.896 35 L HN 0.898 nan 8.230 nan 0.000 0.433 36 D N -0.141 120.270 120.400 0.019 0.000 2.323 36 D HA -0.096 4.544 4.640 -0.001 0.000 0.209 36 D C 1.857 178.165 176.300 0.013 0.000 0.973 36 D CA 1.256 55.264 54.000 0.015 0.000 0.874 36 D CB 0.201 41.009 40.800 0.013 0.000 0.930 36 D HN 0.288 nan 8.370 nan 0.000 0.521 37 K N -0.098 120.311 120.400 0.016 0.000 2.399 37 K HA 0.203 4.523 4.320 -0.001 0.000 0.196 37 K C 0.784 177.394 176.600 0.017 0.000 1.103 37 K CA 0.094 56.389 56.287 0.015 0.000 0.986 37 K CB -0.272 32.237 32.500 0.015 0.000 0.952 37 K HN 0.216 nan 8.250 nan 0.000 0.541 38 N N -0.885 117.829 118.700 0.023 0.000 2.457 38 N HA 0.597 5.336 4.740 -0.001 0.000 0.290 38 N C -0.611 174.916 175.510 0.028 0.000 1.232 38 N CA -0.254 52.813 53.050 0.028 0.000 0.852 38 N CB 1.783 40.292 38.487 0.037 0.000 1.313 38 N HN 0.345 nan 8.380 nan 0.000 0.522 39 A N 0.263 123.104 122.820 0.035 0.000 2.546 39 A HA 0.402 4.722 4.320 -0.001 0.000 0.243 39 A C 0.193 177.794 177.584 0.028 0.000 1.063 39 A CA 0.369 52.424 52.037 0.030 0.000 0.757 39 A CB -0.709 18.325 19.000 0.056 0.000 0.991 39 A HN 0.653 nan 8.150 nan 0.000 0.503 40 T N -1.186 113.370 114.554 0.003 0.000 2.864 40 T HA 0.830 5.180 4.350 -0.001 0.000 0.299 40 T C -0.542 174.141 174.700 -0.030 0.000 1.166 40 T CA -0.141 61.965 62.100 0.009 0.000 1.007 40 T CB 1.805 70.685 68.868 0.019 0.000 1.219 40 T HN 1.963 nan 8.240 nan 0.000 0.506 41 A N 1.047 123.857 122.820 -0.016 0.000 2.498 41 A HA 0.799 5.118 4.320 -0.001 0.000 0.298 41 A C -0.941 176.624 177.584 -0.032 0.000 1.075 41 A CA -1.089 50.915 52.037 -0.055 0.000 0.714 41 A CB 1.437 20.396 19.000 -0.069 0.000 1.299 41 A HN 0.816 nan 8.150 nan 0.000 0.407 42 K N 0.975 121.336 120.400 -0.064 0.000 2.240 42 K HA 0.603 4.923 4.320 -0.001 0.000 0.271 42 K C -1.181 175.367 176.600 -0.086 0.000 1.018 42 K CA -0.411 55.843 56.287 -0.054 0.000 0.874 42 K CB 1.835 34.299 32.500 -0.062 0.000 1.098 42 K HN 0.409 nan 8.250 nan 0.000 0.458 43 V N 3.542 123.413 119.914 -0.072 0.000 2.680 43 V HA 0.502 4.622 4.120 -0.001 0.000 0.309 43 V C -0.260 175.779 176.094 -0.092 0.000 1.052 43 V CA -1.041 61.203 62.300 -0.095 0.000 0.908 43 V CB 1.866 33.659 31.823 -0.050 0.000 1.001 43 V HN 0.712 nan 8.190 nan 0.000 0.431 44 R N 2.209 122.642 120.500 -0.111 0.000 2.686 44 R HA 0.853 5.192 4.340 -0.001 0.000 0.286 44 R C -1.749 174.637 176.300 0.144 0.000 0.969 44 R CA -0.719 55.393 56.100 0.020 0.000 0.898 44 R CB 2.596 32.955 30.300 0.098 0.000 1.183 44 R HN 0.503 nan 8.270 nan 0.000 0.456 45 V N 3.910 123.945 119.914 0.202 0.000 2.709 45 V HA 0.581 4.701 4.120 -0.001 0.000 0.308 45 V C -0.319 175.933 176.094 0.264 0.000 1.062 45 V CA -0.787 61.644 62.300 0.218 0.000 0.901 45 V CB 2.211 33.952 31.823 -0.137 0.000 1.003 45 V HN 0.561 nan 8.190 nan 0.000 0.425 46 L N 3.413 124.810 121.223 0.291 0.000 2.303 46 L HA 0.780 5.120 4.340 -0.001 0.000 0.256 46 L C -1.212 175.886 176.870 0.379 0.000 1.034 46 L CA -0.482 54.462 54.840 0.173 0.000 0.832 46 L CB 2.602 44.525 42.059 -0.228 0.000 1.403 46 L HN 0.859 nan 8.230 nan 0.000 0.419 47 W N 0.623 121.995 121.300 0.120 0.000 3.066 47 W HA 0.622 5.282 4.660 -0.001 0.000 0.330 47 W C -2.202 174.334 176.519 0.028 0.000 1.253 47 W CA -0.850 56.604 57.345 0.180 0.000 1.187 47 W CB 1.180 30.810 29.460 0.282 0.000 1.434 47 W HN 0.591 nan 8.180 nan 0.000 0.572 48 D N -0.930 119.586 120.400 0.193 0.000 2.759 48 D HA 0.269 4.909 4.640 -0.001 0.000 0.321 48 D C 0.285 176.920 176.300 0.557 0.000 1.267 48 D CA -0.554 53.375 54.000 -0.119 0.000 0.933 48 D CB 0.920 41.567 40.800 -0.256 0.000 1.431 48 D HN 0.182 nan 8.370 nan 0.000 0.504 49 E N -0.633 119.846 120.200 0.465 0.000 2.209 49 E HA -0.079 4.271 4.350 -0.001 0.000 0.196 49 E C 0.899 177.766 176.600 0.445 0.000 0.993 49 E CA 1.378 58.039 56.400 0.435 0.000 0.819 49 E CB -0.164 29.707 29.700 0.286 0.000 0.745 49 E HN 0.356 nan 8.360 nan 0.000 0.477 50 N N -1.296 117.636 118.700 0.385 0.000 2.407 50 N HA 0.052 4.792 4.740 -0.001 0.000 0.182 50 N C -0.372 174.918 175.510 -0.366 0.000 1.079 50 N CA 0.432 53.545 53.050 0.104 0.000 0.882 50 N CB 0.626 39.068 38.487 -0.075 0.000 1.106 50 N HN 0.126 nan 8.380 nan 0.000 0.461 51 Y N -0.189 120.012 120.300 -0.165 0.000 2.644 51 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 51 Y C -0.738 174.590 175.900 -0.954 0.000 1.119 51 Y CA -1.111 56.494 58.100 -0.824 0.000 1.060 51 Y CB 1.275 39.205 38.460 -0.883 0.000 1.294 51 Y HN -0.251 nan 8.280 nan 0.000 0.472 52 L N 1.467 122.086 121.223 -1.006 0.000 2.322 52 L HA 0.609 4.949 4.340 -0.001 0.000 0.281 52 L C -1.890 174.639 176.870 -0.568 0.000 1.014 52 L CA -0.810 53.666 54.840 -0.607 0.000 0.815 52 L CB 0.672 42.339 42.059 -0.654 0.000 1.247 52 L HN 0.519 nan 8.230 nan 0.000 0.421 53 Y N 3.843 124.169 120.300 0.043 0.000 2.377 53 Y HA 0.723 5.272 4.550 -0.001 0.000 0.339 53 Y C -0.375 175.693 175.900 0.281 0.000 1.011 53 Y CA -0.936 57.242 58.100 0.131 0.000 1.093 53 Y CB 2.061 40.563 38.460 0.071 0.000 1.201 53 Y HN 0.278 nan 8.280 nan 0.000 0.455 54 V N 4.578 124.731 119.914 0.397 0.000 2.638 54 V HA 0.385 4.504 4.120 -0.001 0.000 0.306 54 V C -1.204 174.863 176.094 -0.046 0.000 1.052 54 V CA -0.762 61.663 62.300 0.209 0.000 0.885 54 V CB 2.034 33.959 31.823 0.170 0.000 0.999 54 V HN 0.552 nan 8.190 nan 0.000 0.424 55 L N 4.707 125.668 121.223 -0.435 0.000 2.316 55 L HA 0.915 5.255 4.340 -0.001 0.000 0.280 55 L C 0.029 176.657 176.870 -0.402 0.000 1.006 55 L CA -0.161 54.234 54.840 -0.742 0.000 0.836 55 L CB 1.199 42.212 42.059 -1.744 0.000 1.221 55 L HN 0.780 nan 8.230 nan 0.000 0.418 56 A N 6.630 129.294 122.820 -0.260 0.000 2.311 56 A HA 0.696 5.015 4.320 -0.001 0.000 0.306 56 A C -0.685 176.769 177.584 -0.216 0.000 1.189 56 A CA -0.399 51.528 52.037 -0.184 0.000 0.791 56 A CB 0.347 19.288 19.000 -0.098 0.000 1.172 56 A HN 0.678 nan 8.150 nan 0.000 0.481 57 I N 3.511 123.954 120.570 -0.210 0.000 2.297 57 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 57 I C -0.490 175.485 176.117 -0.237 0.000 1.033 57 I CA -0.514 60.657 61.300 -0.214 0.000 1.253 57 I CB 1.368 39.268 38.000 -0.165 0.000 1.396 57 I HN 0.290 nan 8.210 nan 0.000 0.476 58 V N 6.974 126.657 119.914 -0.384 0.000 2.407 58 V HA 0.229 4.349 4.120 -0.001 0.000 0.278 58 V C 0.357 176.271 176.094 -0.301 0.000 1.037 58 V CA -0.801 61.238 62.300 -0.436 0.000 0.900 58 V CB 1.484 32.756 31.823 -0.917 0.000 0.983 58 V HN 0.629 nan 8.190 nan 0.000 0.459 59 K N 3.975 124.279 120.400 -0.160 0.000 2.262 59 K HA 0.378 4.697 4.320 -0.001 0.000 0.282 59 K C -1.240 175.332 176.600 -0.048 0.000 1.066 59 K CA -0.150 56.087 56.287 -0.083 0.000 0.901 59 K CB 0.587 33.057 32.500 -0.049 0.000 1.089 59 K HN 0.775 nan 8.250 nan 0.000 0.476 60 D N 6.138 126.530 120.400 -0.014 0.000 2.300 60 D HA 0.104 4.744 4.640 -0.001 0.000 0.218 60 D C -1.974 174.333 176.300 0.011 0.000 1.326 60 D CA -1.200 52.815 54.000 0.025 0.000 0.942 60 D CB 1.661 42.527 40.800 0.111 0.000 1.495 60 D HN 0.329 nan 8.370 nan 0.000 0.545 61 P HA 0.011 nan 4.420 nan 0.000 0.229 61 P C 0.118 177.394 177.300 -0.040 0.000 1.160 61 P CA 0.252 63.341 63.100 -0.019 0.000 0.777 61 P CB 0.743 32.434 31.700 -0.014 0.000 0.814 62 V N 1.699 121.583 119.914 -0.050 0.000 2.409 62 V HA 0.269 4.389 4.120 -0.001 0.000 0.290 62 V C 0.132 176.141 176.094 -0.141 0.000 1.017 62 V CA -0.684 61.570 62.300 -0.077 0.000 0.841 62 V CB 1.917 33.712 31.823 -0.047 0.000 1.003 62 V HN -0.101 nan 8.190 nan 0.000 0.426 63 L N 4.475 125.545 121.223 -0.254 0.000 2.307 63 L HA 0.643 4.983 4.340 -0.001 0.000 0.282 63 L C -0.161 176.508 176.870 -0.336 0.000 1.051 63 L CA -0.152 54.360 54.840 -0.547 0.000 0.804 63 L CB 1.463 42.893 42.059 -1.047 0.000 1.197 63 L HN 0.717 nan 8.230 nan 0.000 0.431 64 N N 1.361 119.958 118.700 -0.171 0.000 2.446 64 N HA 0.352 5.092 4.740 -0.001 0.000 0.272 64 N C -0.958 174.686 175.510 0.224 0.000 1.127 64 N CA -0.683 52.411 53.050 0.072 0.000 0.896 64 N CB 1.463 39.956 38.487 0.010 0.000 1.658 64 N HN 0.630 nan 8.380 nan 0.000 0.483 65 K N 0.670 121.167 120.400 0.162 0.000 2.932 65 K HA 0.328 4.647 4.320 -0.001 0.000 0.194 65 K C -0.730 175.855 176.600 -0.025 0.000 1.132 65 K CA -0.461 55.855 56.287 0.049 0.000 1.071 65 K CB 0.490 32.957 32.500 -0.054 0.000 0.727 65 K HN 0.258 nan 8.250 nan 0.000 0.441 66 D N 1.035 121.426 120.400 -0.015 0.000 2.178 66 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 66 D C 0.127 176.387 176.300 -0.067 0.000 0.974 66 D CA 0.722 54.700 54.000 -0.037 0.000 0.841 66 D CB 0.040 40.825 40.800 -0.024 0.000 0.953 66 D HN 0.341 nan 8.370 nan 0.000 0.478 67 N N 1.005 119.655 118.700 -0.084 0.000 2.492 67 N HA -0.061 4.679 4.740 -0.001 0.000 0.262 67 N C 1.208 176.613 175.510 -0.176 0.000 1.202 67 N CA 0.191 53.165 53.050 -0.127 0.000 0.926 67 N CB 1.128 39.526 38.487 -0.149 0.000 1.078 67 N HN -0.064 nan 8.380 nan 0.000 0.454 68 S N 2.187 117.778 115.700 -0.182 0.000 2.447 68 S HA -0.030 4.440 4.470 -0.001 0.000 0.233 68 S C 0.459 174.862 174.600 -0.329 0.000 1.006 68 S CA 0.303 58.383 58.200 -0.199 0.000 0.957 68 S CB -0.067 63.044 63.200 -0.147 0.000 0.773 68 S HN 0.530 nan 8.310 nan 0.000 0.507 69 N N 3.568 121.970 118.700 -0.496 0.000 2.430 69 N HA 0.241 4.980 4.740 -0.001 0.000 0.265 69 N C -1.790 173.192 175.510 -0.879 0.000 1.100 69 N CA -1.857 50.588 53.050 -1.008 0.000 0.961 69 N CB 1.322 38.944 38.487 -1.442 0.000 1.075 69 N HN 0.224 nan 8.380 nan 0.000 0.478 70 P HA -0.126 nan 4.420 nan 0.000 0.218 70 P C 0.992 178.186 177.300 -0.177 0.000 1.148 70 P CA 1.328 64.243 63.100 -0.307 0.000 0.822 70 P CB -0.048 31.579 31.700 -0.122 0.000 0.784 71 W N 0.743 122.014 121.300 -0.047 0.000 2.825 71 W HA 0.171 4.831 4.660 -0.000 0.000 0.243 71 W C 1.013 177.526 176.519 -0.010 0.000 1.293 71 W CA 0.158 57.485 57.345 -0.030 0.000 1.403 71 W CB -1.277 28.148 29.460 -0.059 0.000 1.134 71 W HN -0.048 nan 8.180 nan 0.000 0.666 72 E N 0.740 120.772 120.200 -0.280 0.000 2.499 72 E HA 0.089 4.438 4.350 -0.001 0.000 0.199 72 E C 0.033 176.583 176.600 -0.084 0.000 1.016 72 E CA 0.015 56.330 56.400 -0.142 0.000 0.933 72 E CB 0.138 29.694 29.700 -0.240 0.000 1.050 72 E HN 0.448 nan 8.360 nan 0.000 0.462 73 Q N 0.686 120.452 119.800 -0.057 0.000 2.348 73 Q HA 0.215 4.555 4.340 -0.001 0.000 0.271 73 Q C -0.759 175.289 176.000 0.081 0.000 1.067 73 Q CA -0.912 54.892 55.803 0.001 0.000 0.839 73 Q CB 1.586 30.296 28.738 -0.047 0.000 1.354 73 Q HN -0.011 nan 8.270 nan 0.000 0.447 74 D N 2.299 122.789 120.400 0.150 0.000 2.426 74 D HA 0.055 4.694 4.640 -0.001 0.000 0.261 74 D C -0.369 176.060 176.300 0.215 0.000 1.245 74 D CA 0.794 54.906 54.000 0.186 0.000 0.917 74 D CB 0.406 41.276 40.800 0.117 0.000 1.123 74 D HN 0.590 nan 8.370 nan 0.000 0.508 75 S N 0.289 116.127 115.700 0.231 0.000 2.636 75 S HA 0.580 5.050 4.470 -0.001 0.000 0.268 75 S C -0.964 173.780 174.600 0.240 0.000 1.159 75 S CA -0.985 57.349 58.200 0.223 0.000 0.815 75 S CB 1.579 64.850 63.200 0.119 0.000 1.130 75 S HN 0.084 nan 8.310 nan 0.000 0.471 76 V N 1.045 121.085 119.914 0.209 0.000 2.604 76 V HA 0.591 4.711 4.120 -0.001 0.000 0.305 76 V C -0.651 175.501 176.094 0.098 0.000 1.043 76 V CA -0.493 61.901 62.300 0.156 0.000 0.888 76 V CB 1.587 33.499 31.823 0.149 0.000 0.995 76 V HN 0.934 nan 8.190 nan 0.000 0.429 77 E N 4.208 124.435 120.200 0.044 0.000 2.199 77 E HA 0.654 5.003 4.350 -0.001 0.000 0.269 77 E C -1.316 175.124 176.600 -0.266 0.000 0.899 77 E CA -0.627 55.691 56.400 -0.137 0.000 0.772 77 E CB 2.845 32.441 29.700 -0.172 0.000 1.155 77 E HN 0.512 nan 8.360 nan 0.000 0.408 78 I N 2.933 123.269 120.570 -0.391 0.000 2.465 78 I HA 0.368 4.537 4.170 -0.001 0.000 0.291 78 I C -0.997 174.802 176.117 -0.529 0.000 1.014 78 I CA -0.702 60.400 61.300 -0.331 0.000 1.093 78 I CB 0.913 38.874 38.000 -0.066 0.000 1.267 78 I HN 0.367 nan 8.210 nan 0.000 0.431 79 F N 6.400 126.150 119.950 -0.333 0.000 2.469 79 F HA 0.605 5.132 4.527 -0.001 0.000 0.332 79 F C -0.123 175.409 175.800 -0.446 0.000 1.103 79 F CA -0.801 56.925 58.000 -0.456 0.000 0.979 79 F CB 1.560 39.926 39.000 -1.056 0.000 1.137 79 F HN 0.060 nan 8.300 nan 0.000 0.463 80 I N 2.295 122.891 120.570 0.044 0.000 2.582 80 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 80 I C -1.186 175.096 176.117 0.275 0.000 1.066 80 I CA -0.659 60.763 61.300 0.203 0.000 1.053 80 I CB 1.961 40.139 38.000 0.296 0.000 1.241 80 I HN 0.508 nan 8.210 nan 0.000 0.421 81 D N 5.096 125.685 120.400 0.314 0.000 2.375 81 D HA 0.258 4.897 4.640 -0.001 0.000 0.259 81 D C 0.767 177.158 176.300 0.152 0.000 1.235 81 D CA -0.221 53.913 54.000 0.223 0.000 0.924 81 D CB 1.075 42.044 40.800 0.282 0.000 1.143 81 D HN 0.512 nan 8.370 nan 0.000 0.529 82 E N 1.546 121.816 120.200 0.117 0.000 2.077 82 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 82 E C 1.114 177.682 176.600 -0.053 0.000 0.989 82 E CA 1.097 57.539 56.400 0.070 0.000 0.800 82 E CB 0.113 29.871 29.700 0.096 0.000 0.746 82 E HN 0.450 nan 8.360 nan 0.000 0.452 83 N N 0.521 119.139 118.700 -0.136 0.000 2.336 83 N HA -0.090 4.649 4.740 -0.001 0.000 0.189 83 N C 0.087 175.527 175.510 -0.117 0.000 1.113 83 N CA 0.381 53.299 53.050 -0.219 0.000 0.858 83 N CB -0.081 38.093 38.487 -0.522 0.000 0.970 83 N HN -0.044 nan 8.380 nan 0.000 0.471 84 N N 0.350 119.021 118.700 -0.048 0.000 2.716 84 N HA -0.253 4.487 4.740 -0.001 0.000 0.250 84 N C -0.225 175.342 175.510 0.096 0.000 1.033 84 N CA 0.636 53.710 53.050 0.040 0.000 0.727 84 N CB -1.988 36.533 38.487 0.056 0.000 0.950 84 N HN 0.668 nan 8.380 nan 0.000 0.541 85 H N 0.606 119.637 119.070 -0.065 0.000 2.524 85 H HA 0.037 4.593 4.556 -0.001 0.000 0.282 85 H C 0.382 175.631 175.328 -0.131 0.000 1.016 85 H CA 0.546 56.536 56.048 -0.096 0.000 1.270 85 H CB 0.234 29.925 29.762 -0.118 0.000 1.394 85 H HN 0.167 nan 8.280 nan 0.000 0.568 86 K N 1.835 122.214 120.400 -0.035 0.000 3.096 86 K HA -0.138 4.182 4.320 -0.001 0.000 0.266 86 K C 0.036 176.515 176.600 -0.201 0.000 1.043 86 K CA 0.838 57.041 56.287 -0.139 0.000 0.758 86 K CB -1.920 30.528 32.500 -0.087 0.000 1.260 86 K HN 0.515 nan 8.250 nan 0.000 0.481 87 T N -3.566 110.827 114.554 -0.268 0.000 2.766 87 T HA 0.357 4.706 4.350 -0.001 0.000 0.295 87 T C 1.566 176.040 174.700 -0.377 0.000 1.024 87 T CA -0.036 61.838 62.100 -0.378 0.000 1.018 87 T CB 1.435 69.904 68.868 -0.666 0.000 1.002 87 T HN 0.254 nan 8.240 nan 0.000 0.532 88 G N -0.236 108.388 108.800 -0.294 0.000 3.141 88 G HA2 0.398 4.357 3.960 -0.001 0.000 0.218 88 G HA3 0.398 4.357 3.960 -0.001 0.000 0.218 88 G C -0.247 174.630 174.900 -0.038 0.000 1.170 88 G CA -0.239 44.777 45.100 -0.140 0.000 0.769 88 G HN 0.900 nan 8.290 nan 0.000 0.546 89 Y N -3.309 116.942 120.300 -0.082 0.000 2.670 89 Y HA 0.686 5.236 4.550 -0.001 0.000 0.334 89 Y C -1.457 174.495 175.900 0.087 0.000 1.185 89 Y CA -3.025 55.073 58.100 -0.003 0.000 1.053 89 Y CB 0.721 39.172 38.460 -0.015 0.000 1.298 89 Y HN -0.124 nan 8.280 nan 0.000 0.459 90 Y N 2.131 122.481 120.300 0.084 0.000 2.402 90 Y HA 0.313 4.862 4.550 -0.001 0.000 0.333 90 Y C 0.468 176.447 175.900 0.132 0.000 1.076 90 Y CA -0.570 57.560 58.100 0.050 0.000 1.299 90 Y CB 0.639 39.150 38.460 0.085 0.000 1.197 90 Y HN 0.626 nan 8.280 nan 0.000 0.517 91 E N 1.676 121.931 120.200 0.092 0.000 2.302 91 E HA 0.095 4.445 4.350 -0.001 0.000 0.255 91 E C 0.215 176.884 176.600 0.115 0.000 1.099 91 E CA -0.741 55.726 56.400 0.112 0.000 0.929 91 E CB 0.726 30.426 29.700 -0.001 0.000 1.203 91 E HN 0.555 nan 8.360 nan 0.000 0.459 92 D N 1.136 121.593 120.400 0.094 0.000 2.182 92 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 92 D C 1.271 177.614 176.300 0.072 0.000 0.986 92 D CA 1.239 55.290 54.000 0.084 0.000 0.847 92 D CB -0.146 40.693 40.800 0.064 0.000 0.942 92 D HN 0.518 nan 8.370 nan 0.000 0.467 93 D N 0.330 120.753 120.400 0.037 0.000 2.347 93 D HA -0.086 4.554 4.640 -0.001 0.000 0.213 93 D C -0.093 176.246 176.300 0.066 0.000 0.985 93 D CA 0.221 54.247 54.000 0.042 0.000 0.879 93 D CB 0.060 40.852 40.800 -0.014 0.000 0.919 93 D HN 0.036 nan 8.370 nan 0.000 0.526 94 D N 0.949 121.367 120.400 0.029 0.000 2.255 94 D HA 0.515 5.154 4.640 -0.001 0.000 0.249 94 D C -0.225 176.146 176.300 0.118 0.000 1.078 94 D CA -0.090 53.888 54.000 -0.036 0.000 0.896 94 D CB 1.925 42.488 40.800 -0.395 0.000 1.194 94 D HN 0.244 nan 8.370 nan 0.000 0.429 95 A N 1.546 124.472 122.820 0.177 0.000 2.594 95 A HA 0.460 4.780 4.320 -0.001 0.000 0.295 95 A C -1.258 176.473 177.584 0.245 0.000 1.071 95 A CA -0.768 51.405 52.037 0.226 0.000 0.685 95 A CB 2.007 21.005 19.000 -0.004 0.000 1.285 95 A HN 0.466 nan 8.150 nan 0.000 0.405 96 Q N 1.118 120.947 119.800 0.050 0.000 2.325 96 Q HA 0.696 5.035 4.340 -0.001 0.000 0.270 96 Q C -2.031 173.693 176.000 -0.460 0.000 1.020 96 Q CA -0.355 55.369 55.803 -0.132 0.000 0.785 96 Q CB 0.967 29.766 28.738 0.101 0.000 1.259 96 Q HN 0.570 nan 8.270 nan 0.000 0.452 97 F N 1.843 121.529 119.950 -0.441 0.000 2.522 97 F HA 0.635 5.162 4.527 -0.001 0.000 0.324 97 F C 0.080 175.573 175.800 -0.512 0.000 1.077 97 F CA -0.812 56.818 58.000 -0.617 0.000 0.944 97 F CB 2.050 40.356 39.000 -1.156 0.000 1.175 97 F HN 0.453 nan 8.300 nan 0.000 0.468 98 R N 1.362 121.706 120.500 -0.259 0.000 2.651 98 R HA 0.836 5.176 4.340 -0.001 0.000 0.278 98 R C -2.367 173.976 176.300 0.072 0.000 1.010 98 R CA -0.771 55.289 56.100 -0.067 0.000 0.896 98 R CB 2.488 32.740 30.300 -0.081 0.000 1.211 98 R HN 0.633 nan 8.270 nan 0.000 0.456 99 V N 4.546 124.538 119.914 0.131 0.000 2.777 99 V HA 0.421 4.541 4.120 -0.001 0.000 0.306 99 V C -1.462 174.664 176.094 0.053 0.000 1.112 99 V CA -0.761 61.594 62.300 0.092 0.000 0.917 99 V CB 2.009 33.895 31.823 0.104 0.000 1.018 99 V HN 1.030 nan 8.190 nan 0.000 0.426 100 N N 4.485 123.163 118.700 -0.038 0.000 2.491 100 N HA 0.262 5.001 4.740 -0.001 0.000 0.279 100 N C 0.665 176.064 175.510 -0.186 0.000 1.236 100 N CA 0.086 53.083 53.050 -0.088 0.000 0.982 100 N CB 0.147 38.521 38.487 -0.188 0.000 1.194 100 N HN 0.833 nan 8.380 nan 0.000 0.582 101 Y N -2.476 117.578 120.300 -0.409 0.000 2.651 101 Y HA 0.175 4.725 4.550 -0.000 0.000 0.296 101 Y C 1.016 176.734 175.900 -0.304 0.000 1.150 101 Y CA 0.562 58.275 58.100 -0.645 0.000 1.348 101 Y CB -0.149 37.679 38.460 -1.053 0.000 0.983 101 Y HN 0.242 nan 8.280 nan 0.000 0.555 102 M N 0.903 120.164 119.600 -0.566 0.000 2.404 102 M HA 0.140 4.619 4.480 -0.001 0.000 0.271 102 M C 0.399 176.569 176.300 -0.216 0.000 1.128 102 M CA 0.127 55.189 55.300 -0.397 0.000 0.982 102 M CB -0.667 31.628 32.600 -0.508 0.000 1.445 102 M HN 0.502 nan 8.290 nan 0.000 0.495 103 N N 2.671 121.269 118.700 -0.171 0.000 2.747 103 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 103 N C -0.964 174.483 175.510 -0.105 0.000 1.107 103 N CA 0.655 53.637 53.050 -0.112 0.000 0.707 103 N CB -0.723 37.711 38.487 -0.089 0.000 1.054 103 N HN 0.509 nan 8.380 nan 0.000 0.555 104 E N 0.658 120.784 120.200 -0.124 0.000 2.174 104 E HA 0.213 4.563 4.350 -0.001 0.000 0.282 104 E C -0.249 176.312 176.600 -0.065 0.000 0.992 104 E CA -0.448 55.897 56.400 -0.091 0.000 0.803 104 E CB 0.837 30.463 29.700 -0.124 0.000 1.090 104 E HN 0.340 nan 8.360 nan 0.000 0.396 105 Q N 1.570 121.355 119.800 -0.025 0.000 2.230 105 Q HA 0.379 4.718 4.340 -0.001 0.000 0.253 105 Q C -0.241 175.619 176.000 -0.234 0.000 0.919 105 Q CA -0.493 55.265 55.803 -0.074 0.000 0.908 105 Q CB 1.692 30.487 28.738 0.095 0.000 1.245 105 Q HN 0.556 nan 8.270 nan 0.000 0.437 106 T N -1.560 112.693 114.554 -0.502 0.000 2.883 106 T HA 0.776 5.126 4.350 -0.001 0.000 0.296 106 T C -0.940 173.244 174.700 -0.861 0.000 1.117 106 T CA -0.726 61.125 62.100 -0.415 0.000 1.006 106 T CB 0.909 69.707 68.868 -0.116 0.000 1.191 106 T HN 0.350 nan 8.240 nan 0.000 0.508 107 F N -0.438 119.517 119.950 0.008 0.000 2.569 107 F HA 0.729 5.255 4.527 -0.000 0.000 0.312 107 F C 0.791 176.542 175.800 -0.081 0.000 1.109 107 F CA -0.783 57.158 58.000 -0.097 0.000 0.919 107 F CB 2.214 41.131 39.000 -0.138 0.000 1.211 107 F HN 1.051 nan 8.300 nan 0.000 0.446 108 G N 0.187 108.998 108.800 0.019 0.000 2.606 108 G HA2 0.448 4.408 3.960 -0.001 0.000 0.262 108 G HA3 0.448 4.408 3.960 -0.001 0.000 0.262 108 G C -0.635 174.256 174.900 -0.014 0.000 1.394 108 G CA -0.669 44.437 45.100 0.010 0.000 1.044 108 G HN 0.500 nan 8.290 nan 0.000 0.553 109 T N 0.014 114.526 114.554 -0.069 0.000 2.934 109 T HA 0.360 4.710 4.350 -0.001 0.000 0.306 109 T C 1.595 176.337 174.700 0.070 0.000 1.042 109 T CA 1.557 63.620 62.100 -0.061 0.000 1.145 109 T CB 0.631 69.334 68.868 -0.275 0.000 0.982 109 T HN 1.815 nan 8.240 nan 0.000 0.544 110 G N 2.470 111.302 108.800 0.054 0.000 2.284 110 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.261 110 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.261 110 G C 0.540 175.335 174.900 -0.175 0.000 0.997 110 G CA 0.044 45.164 45.100 0.033 0.000 0.621 110 G HN 1.172 nan 8.290 nan 0.000 0.534 111 G N -0.246 108.343 108.800 -0.352 0.000 2.467 111 G HA2 0.586 4.545 3.960 -0.001 0.000 0.257 111 G HA3 0.586 4.545 3.960 -0.001 0.000 0.257 111 G C -0.069 174.537 174.900 -0.490 0.000 1.227 111 G CA 1.152 45.790 45.100 -0.769 0.000 0.835 111 G HN 1.421 nan 8.290 nan 0.000 0.556 112 S N 1.877 117.283 115.700 -0.491 0.000 2.536 112 S HA 0.621 5.091 4.470 -0.001 0.000 0.271 112 S C -1.831 172.436 174.600 -0.555 0.000 1.134 112 S CA -1.203 56.599 58.200 -0.664 0.000 0.897 112 S CB 2.560 65.623 63.200 -0.229 0.000 1.094 112 S HN 0.304 nan 8.310 nan 0.000 0.473 113 P HA 0.049 nan 4.420 nan 0.000 0.223 113 P C 1.104 178.477 177.300 0.121 0.000 1.151 113 P CA 0.933 64.014 63.100 -0.031 0.000 0.787 113 P CB -0.061 31.642 31.700 0.005 0.000 0.788 114 A N 0.337 123.173 122.820 0.026 0.000 2.168 114 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 114 A C 1.950 179.617 177.584 0.138 0.000 1.152 114 A CA 0.752 52.833 52.037 0.074 0.000 0.716 114 A CB -0.681 18.337 19.000 0.030 0.000 0.794 114 A HN 0.153 nan 8.150 nan 0.000 0.465 115 R N -2.254 118.371 120.500 0.209 0.000 2.629 115 R HA 0.287 4.626 4.340 -0.001 0.000 0.386 115 R C -1.325 175.177 176.300 0.337 0.000 1.071 115 R CA -0.138 56.106 56.100 0.239 0.000 1.104 115 R CB 0.499 30.935 30.300 0.226 0.000 1.370 115 R HN 0.309 nan 8.270 nan 0.000 0.574 116 F N 1.742 121.800 119.950 0.180 0.000 2.612 116 F HA 0.385 4.912 4.527 -0.001 0.000 0.332 116 F C -0.915 174.954 175.800 0.116 0.000 1.167 116 F CA -1.478 56.604 58.000 0.136 0.000 0.970 116 F CB 1.294 40.563 39.000 0.449 0.000 1.234 116 F HN -0.297 nan 8.300 nan 0.000 0.453 117 K N 4.479 124.807 120.400 -0.122 0.000 2.323 117 K HA 0.722 5.042 4.320 -0.001 0.000 0.259 117 K C -1.114 175.249 176.600 -0.395 0.000 0.947 117 K CA -0.324 55.843 56.287 -0.200 0.000 0.819 117 K CB 1.466 33.896 32.500 -0.116 0.000 1.109 117 K HN 0.738 nan 8.250 nan 0.000 0.429 118 T N -0.235 114.090 114.554 -0.382 0.000 2.896 118 T HA 0.845 5.195 4.350 -0.001 0.000 0.297 118 T C -1.133 173.456 174.700 -0.186 0.000 1.108 118 T CA -1.017 60.868 62.100 -0.359 0.000 1.004 118 T CB 1.847 70.391 68.868 -0.539 0.000 1.159 118 T HN 0.563 nan 8.240 nan 0.000 0.499 119 A N 0.943 123.687 122.820 -0.127 0.000 2.520 119 A HA 0.791 5.111 4.320 -0.001 0.000 0.298 119 A C -1.304 176.256 177.584 -0.040 0.000 1.051 119 A CA -0.794 51.200 52.037 -0.071 0.000 0.690 119 A CB 1.882 20.852 19.000 -0.050 0.000 1.281 119 A HN 1.037 nan 8.150 nan 0.000 0.402 120 V N 1.552 121.456 119.914 -0.017 0.000 2.638 120 V HA 0.598 4.718 4.120 -0.001 0.000 0.306 120 V C -0.287 175.830 176.094 0.038 0.000 1.052 120 V CA -0.631 61.689 62.300 0.033 0.000 0.885 120 V CB 1.972 33.822 31.823 0.044 0.000 0.999 120 V HN 0.913 nan 8.190 nan 0.000 0.424 121 K N 4.330 124.768 120.400 0.062 0.000 2.426 121 K HA 0.657 4.977 4.320 -0.001 0.000 0.254 121 K C -1.159 175.494 176.600 0.089 0.000 0.936 121 K CA -0.652 55.666 56.287 0.050 0.000 0.801 121 K CB 1.488 34.000 32.500 0.020 0.000 1.139 121 K HN 0.625 nan 8.250 nan 0.000 0.424 122 L N 6.299 127.571 121.223 0.083 0.000 2.397 122 L HA 0.410 4.749 4.340 -0.001 0.000 0.271 122 L C 0.386 177.292 176.870 0.060 0.000 1.148 122 L CA -0.468 54.432 54.840 0.100 0.000 0.825 122 L CB 0.332 42.434 42.059 0.072 0.000 1.117 122 L HN 0.616 nan 8.230 nan 0.000 0.456 123 I N -1.544 119.060 120.570 0.057 0.000 3.145 123 I HA 0.458 4.628 4.170 -0.001 0.000 0.313 123 I C -0.294 175.832 176.117 0.016 0.000 1.122 123 I CA -1.032 60.282 61.300 0.022 0.000 0.987 123 I CB 1.943 39.944 38.000 0.002 0.000 1.236 123 I HN 0.553 nan 8.210 nan 0.000 0.453 124 E N 1.548 121.750 120.200 0.003 0.000 2.415 124 E HA 0.253 4.603 4.350 -0.001 0.000 0.260 124 E C 0.940 177.537 176.600 -0.004 0.000 1.016 124 E CA 1.084 57.484 56.400 -0.001 0.000 0.924 124 E CB 0.264 29.961 29.700 -0.005 0.000 0.961 124 E HN 1.043 nan 8.360 nan 0.000 0.459 125 G N 2.676 111.474 108.800 -0.003 0.000 2.159 125 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.256 125 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.256 125 G C 0.418 175.317 174.900 -0.002 0.000 0.977 125 G CA 0.086 45.182 45.100 -0.007 0.000 0.652 125 G HN 1.157 nan 8.290 nan 0.000 0.531 126 G N -1.252 107.562 108.800 0.023 0.000 2.441 126 G HA2 0.737 4.697 3.960 -0.001 0.000 0.225 126 G HA3 0.737 4.697 3.960 -0.001 0.000 0.225 126 G C -0.911 174.092 174.900 0.172 0.000 1.200 126 G CA 0.167 45.305 45.100 0.064 0.000 0.947 126 G HN 1.803 nan 8.290 nan 0.000 0.484 127 Y N -1.555 118.727 120.300 -0.031 0.000 2.609 127 Y HA 0.816 5.366 4.550 -0.001 0.000 0.336 127 Y C -1.114 174.771 175.900 -0.025 0.000 1.129 127 Y CA -1.607 56.484 58.100 -0.015 0.000 1.040 127 Y CB 1.280 39.753 38.460 0.022 0.000 1.310 127 Y HN 0.538 nan 8.280 nan 0.000 0.460 128 I N 3.065 123.669 120.570 0.057 0.000 2.378 128 I HA 0.503 4.672 4.170 -0.001 0.000 0.291 128 I C -0.967 175.163 176.117 0.023 0.000 0.992 128 I CA -1.221 60.047 61.300 -0.053 0.000 1.154 128 I CB 1.858 39.813 38.000 -0.076 0.000 1.315 128 I HN 0.469 nan 8.210 nan 0.000 0.448 129 V N 5.948 125.845 119.914 -0.029 0.000 2.398 129 V HA 0.351 4.471 4.120 -0.001 0.000 0.286 129 V C -0.172 175.877 176.094 -0.075 0.000 1.026 129 V CA -0.515 61.791 62.300 0.010 0.000 0.868 129 V CB 1.672 33.534 31.823 0.064 0.000 0.982 129 V HN 0.718 nan 8.190 nan 0.000 0.443 130 E N 3.320 123.483 120.200 -0.062 0.000 2.216 130 E HA 0.742 5.092 4.350 -0.001 0.000 0.260 130 E C -0.835 175.748 176.600 -0.029 0.000 0.880 130 E CA -0.437 55.931 56.400 -0.053 0.000 0.765 130 E CB 1.722 31.409 29.700 -0.021 0.000 1.174 130 E HN 0.865 nan 8.360 nan 0.000 0.417 131 A N 2.814 125.648 122.820 0.023 0.000 2.469 131 A HA 0.914 5.234 4.320 -0.001 0.000 0.299 131 A C -1.346 176.278 177.584 0.067 0.000 1.098 131 A CA -0.377 51.639 52.037 -0.034 0.000 0.737 131 A CB 1.910 20.895 19.000 -0.027 0.000 1.312 131 A HN 0.603 nan 8.150 nan 0.000 0.414 132 A N 1.130 123.927 122.820 -0.038 0.000 2.353 132 A HA 0.713 5.033 4.320 -0.001 0.000 0.299 132 A C -1.005 176.540 177.584 -0.065 0.000 1.089 132 A CA -0.251 51.722 52.037 -0.108 0.000 0.736 132 A CB 0.520 19.415 19.000 -0.175 0.000 1.195 132 A HN 0.697 nan 8.150 nan 0.000 0.447 133 I N 2.396 122.851 120.570 -0.192 0.000 2.382 133 I HA 0.287 4.457 4.170 -0.001 0.000 0.286 133 I C 0.251 176.166 176.117 -0.336 0.000 1.002 133 I CA -0.559 60.572 61.300 -0.282 0.000 1.135 133 I CB 1.845 39.501 38.000 -0.574 0.000 1.288 133 I HN 0.702 nan 8.210 nan 0.000 0.448 134 K N 6.194 126.500 120.400 -0.155 0.000 2.368 134 K HA 0.135 4.455 4.320 -0.001 0.000 0.282 134 K C -0.807 175.608 176.600 -0.308 0.000 1.035 134 K CA -0.280 55.747 56.287 -0.434 0.000 0.973 134 K CB 0.629 32.963 32.500 -0.277 0.000 0.957 134 K HN 0.388 nan 8.250 nan 0.000 0.474 135 W N 4.229 125.428 121.300 -0.168 0.000 2.193 135 W HA 0.017 4.677 4.660 -0.000 0.000 0.338 135 W C 1.410 177.907 176.519 -0.038 0.000 1.310 135 W CA -0.141 57.165 57.345 -0.064 0.000 1.243 135 W CB 0.518 29.942 29.460 -0.060 0.000 1.165 135 W HN 0.681 nan 8.180 nan 0.000 0.566 136 K N 0.019 120.581 120.400 0.270 0.000 2.240 136 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 136 K C 1.683 178.355 176.600 0.120 0.000 1.053 136 K CA 1.537 57.920 56.287 0.159 0.000 0.973 136 K CB 0.094 32.684 32.500 0.150 0.000 0.924 136 K HN 0.585 nan 8.250 nan 0.000 0.477 137 T N -1.031 113.592 114.554 0.116 0.000 3.040 137 T HA 0.277 4.627 4.350 -0.001 0.000 0.266 137 T C 0.638 175.341 174.700 0.005 0.000 1.005 137 T CA -0.620 61.511 62.100 0.050 0.000 0.906 137 T CB -0.298 68.586 68.868 0.026 0.000 1.082 137 T HN 0.258 nan 8.240 nan 0.000 0.531 138 I N -3.066 117.498 120.570 -0.009 0.000 3.042 138 I HA 0.925 5.094 4.170 -0.001 0.000 0.310 138 I C -0.824 175.177 176.117 -0.193 0.000 1.117 138 I CA -1.732 59.485 61.300 -0.138 0.000 1.003 138 I CB 2.062 39.896 38.000 -0.276 0.000 1.228 138 I HN -0.120 nan 8.210 nan 0.000 0.443 139 K N 3.702 123.977 120.400 -0.208 0.000 2.592 139 K HA 0.571 4.891 4.320 -0.001 0.000 0.212 139 K C -2.792 173.673 176.600 -0.225 0.000 1.013 139 K CA -1.549 54.642 56.287 -0.160 0.000 1.034 139 K CB -0.128 32.344 32.500 -0.046 0.000 1.292 139 K HN 0.679 nan 8.250 nan 0.000 0.521 140 P HA 0.117 nan 4.420 nan 0.000 0.266 140 P C -0.020 177.229 177.300 -0.086 0.000 1.193 140 P CA 0.475 63.328 63.100 -0.411 0.000 0.770 140 P CB 0.932 32.193 31.700 -0.732 0.000 0.836 141 T N -1.221 113.231 114.554 -0.169 0.000 2.901 141 T HA 0.571 4.920 4.350 -0.001 0.000 0.293 141 T C -3.008 171.652 174.700 -0.066 0.000 1.084 141 T CA -2.702 59.405 62.100 0.013 0.000 1.008 141 T CB 1.028 69.884 68.868 -0.019 0.000 1.170 141 T HN 0.070 nan 8.240 nan 0.000 0.509 142 P HA 0.246 nan 4.420 nan 0.000 0.266 142 P C 0.090 177.372 177.300 -0.031 0.000 1.195 142 P CA 0.402 63.569 63.100 0.112 0.000 0.768 142 P CB 0.063 31.858 31.700 0.158 0.000 0.838 143 N N -1.564 117.099 118.700 -0.062 0.000 2.878 143 N HA -0.129 4.611 4.740 -0.001 0.000 0.247 143 N C -0.389 175.044 175.510 -0.128 0.000 1.021 143 N CA 1.107 54.114 53.050 -0.072 0.000 0.873 143 N CB -2.204 36.267 38.487 -0.027 0.000 1.128 143 N HN 0.377 nan 8.380 nan 0.000 0.571 144 T N 0.973 115.388 114.554 -0.230 0.000 2.919 144 T HA 0.412 4.762 4.350 -0.001 0.000 0.302 144 T C 0.582 175.145 174.700 -0.227 0.000 1.031 144 T CA -0.088 61.864 62.100 -0.248 0.000 1.127 144 T CB 1.754 70.397 68.868 -0.375 0.000 0.952 144 T HN -0.048 nan 8.240 nan 0.000 0.540 145 V N 5.299 125.126 119.914 -0.145 0.000 2.444 145 V HA 0.542 4.662 4.120 -0.001 0.000 0.294 145 V C 0.157 176.225 176.094 -0.044 0.000 1.022 145 V CA -0.871 61.382 62.300 -0.079 0.000 0.850 145 V CB 1.050 32.860 31.823 -0.021 0.000 0.992 145 V HN 0.797 nan 8.190 nan 0.000 0.426 146 I N 1.459 122.030 120.570 0.002 0.000 2.910 146 I HA 0.984 5.154 4.170 -0.001 0.000 0.310 146 I C 0.537 176.774 176.117 0.200 0.000 1.043 146 I CA -0.781 60.569 61.300 0.084 0.000 1.053 146 I CB 2.046 40.125 38.000 0.131 0.000 1.242 146 I HN 0.613 nan 8.210 nan 0.000 0.452 147 G N 2.320 111.274 108.800 0.258 0.000 2.415 147 G HA2 0.537 4.497 3.960 -0.001 0.000 0.269 147 G HA3 0.537 4.497 3.960 -0.001 0.000 0.269 147 G C -1.486 173.697 174.900 0.472 0.000 1.209 147 G CA -0.203 45.126 45.100 0.382 0.000 0.835 147 G HN 0.640 nan 8.290 nan 0.000 0.534 148 F N 1.879 122.005 119.950 0.294 0.000 2.641 148 F HA 0.648 5.175 4.527 -0.001 0.000 0.308 148 F C -1.167 174.776 175.800 0.238 0.000 1.105 148 F CA -1.093 57.000 58.000 0.155 0.000 0.964 148 F CB 2.505 41.602 39.000 0.163 0.000 1.294 148 F HN 0.568 nan 8.300 nan 0.000 0.442 149 N N 3.963 122.085 118.700 -0.963 0.000 2.710 149 N HA 0.575 5.315 4.740 -0.001 0.000 0.257 149 N C -2.251 172.903 175.510 -0.592 0.000 1.327 149 N CA -0.480 52.288 53.050 -0.471 0.000 0.861 149 N CB 2.290 40.648 38.487 -0.214 0.000 1.532 149 N HN 0.842 nan 8.380 nan 0.000 0.499 150 I N 0.999 121.484 120.570 -0.142 0.000 2.569 150 I HA 0.414 4.584 4.170 -0.001 0.000 0.290 150 I C -1.453 174.769 176.117 0.175 0.000 1.088 150 I CA -0.399 60.893 61.300 -0.014 0.000 1.047 150 I CB 1.625 39.611 38.000 -0.023 0.000 1.237 150 I HN 0.560 nan 8.210 nan 0.000 0.421 151 Q N 6.091 126.032 119.800 0.235 0.000 2.365 151 Q HA 0.643 4.983 4.340 -0.001 0.000 0.269 151 Q C -2.047 174.060 176.000 0.179 0.000 1.061 151 Q CA -0.783 55.169 55.803 0.249 0.000 0.816 151 Q CB 2.610 31.589 28.738 0.403 0.000 1.325 151 Q HN 0.576 nan 8.270 nan 0.000 0.446 152 V N 4.079 124.086 119.914 0.154 0.000 2.409 152 V HA 0.371 4.491 4.120 -0.001 0.000 0.291 152 V C -0.574 175.607 176.094 0.145 0.000 1.020 152 V CA -0.956 61.425 62.300 0.135 0.000 0.848 152 V CB 1.559 33.437 31.823 0.092 0.000 0.990 152 V HN 0.739 nan 8.190 nan 0.000 0.430 153 N N 3.140 121.937 118.700 0.162 0.000 2.438 153 N HA 0.334 5.074 4.740 -0.001 0.000 0.282 153 N C -0.946 174.647 175.510 0.138 0.000 1.037 153 N CA -0.385 52.758 53.050 0.155 0.000 0.942 153 N CB 2.000 40.590 38.487 0.172 0.000 1.136 153 N HN 0.678 nan 8.380 nan 0.000 0.481 154 D N 0.885 121.351 120.400 0.110 0.000 2.425 154 D HA 0.519 5.158 4.640 -0.001 0.000 0.240 154 D C -1.148 175.191 176.300 0.066 0.000 1.080 154 D CA -0.503 53.549 54.000 0.088 0.000 0.836 154 D CB 1.165 42.007 40.800 0.071 0.000 1.125 154 D HN 0.521 nan 8.370 nan 0.000 0.525 155 A N 3.489 126.341 122.820 0.054 0.000 2.340 155 A HA 0.644 4.964 4.320 -0.001 0.000 0.331 155 A C 0.102 177.694 177.584 0.014 0.000 1.140 155 A CA -0.812 51.245 52.037 0.032 0.000 0.801 155 A CB 0.841 19.858 19.000 0.029 0.000 1.234 155 A HN 0.708 nan 8.150 nan 0.000 0.469 156 N N 0.341 119.046 118.700 0.008 0.000 2.538 156 N HA 0.193 4.933 4.740 -0.001 0.000 0.292 156 N C 0.801 176.306 175.510 -0.008 0.000 1.262 156 N CA -0.066 52.984 53.050 -0.001 0.000 0.976 156 N CB 0.176 38.665 38.487 0.002 0.000 1.161 156 N HN 0.595 nan 8.380 nan 0.000 0.598 157 E N -0.020 120.173 120.200 -0.011 0.000 2.333 157 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 157 E C 0.252 176.846 176.600 -0.009 0.000 1.007 157 E CA 1.349 57.742 56.400 -0.012 0.000 0.845 157 E CB -0.403 29.289 29.700 -0.013 0.000 0.766 157 E HN 0.705 nan 8.360 nan 0.000 0.507 158 K N 0.054 120.450 120.400 -0.007 0.000 2.404 158 K HA 0.188 4.508 4.320 -0.001 0.000 0.194 158 K C 0.879 177.473 176.600 -0.011 0.000 1.023 158 K CA 0.413 56.696 56.287 -0.008 0.000 1.094 158 K CB 0.316 32.813 32.500 -0.005 0.000 0.841 158 K HN 0.286 nan 8.250 nan 0.000 0.523 159 G N 1.957 110.750 108.800 -0.011 0.000 2.160 159 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.251 159 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.251 159 G C -0.447 174.439 174.900 -0.023 0.000 1.008 159 G CA 0.080 45.168 45.100 -0.019 0.000 0.724 159 G HN 0.383 nan 8.290 nan 0.000 0.514 160 Q N -0.890 118.904 119.800 -0.009 0.000 2.312 160 Q HA 0.567 4.906 4.340 -0.001 0.000 0.263 160 Q C 0.267 176.275 176.000 0.012 0.000 0.995 160 Q CA -0.955 54.846 55.803 -0.002 0.000 0.853 160 Q CB 1.835 30.575 28.738 0.004 0.000 1.300 160 Q HN 0.355 nan 8.270 nan 0.000 0.448 161 R N 1.568 122.083 120.500 0.024 0.000 2.347 161 R HA 0.143 4.483 4.340 -0.001 0.000 0.304 161 R C 0.349 176.679 176.300 0.051 0.000 1.072 161 R CA 0.047 56.177 56.100 0.049 0.000 0.980 161 R CB 0.478 30.828 30.300 0.083 0.000 0.986 161 R HN 0.677 nan 8.270 nan 0.000 0.448 162 V N 1.060 121.003 119.914 0.048 0.000 3.556 162 V HA 0.492 4.611 4.120 -0.001 0.000 0.287 162 V C 0.421 176.545 176.094 0.050 0.000 1.422 162 V CA 0.332 62.657 62.300 0.043 0.000 1.038 162 V CB 0.731 32.572 31.823 0.031 0.000 0.850 162 V HN 0.677 nan 8.190 nan 0.000 0.437 163 G N 0.533 109.370 108.800 0.062 0.000 2.701 163 G HA2 0.749 4.708 3.960 -0.001 0.000 0.300 163 G HA3 0.749 4.708 3.960 -0.001 0.000 0.300 163 G C -1.394 173.558 174.900 0.087 0.000 1.410 163 G CA -0.608 44.533 45.100 0.067 0.000 1.014 163 G HN 0.195 nan 8.290 nan 0.000 0.509 164 I N 2.877 123.499 120.570 0.087 0.000 2.517 164 I HA 0.392 4.561 4.170 -0.001 0.000 0.280 164 I C -0.843 175.331 176.117 0.096 0.000 1.061 164 I CA -0.396 60.967 61.300 0.106 0.000 1.091 164 I CB 1.589 39.654 38.000 0.108 0.000 1.205 164 I HN 0.217 nan 8.210 nan 0.000 0.459 165 I N 4.903 125.535 120.570 0.104 0.000 2.582 165 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 165 I C 0.016 176.206 176.117 0.122 0.000 1.066 165 I CA -0.289 61.069 61.300 0.097 0.000 1.053 165 I CB 2.358 40.407 38.000 0.082 0.000 1.241 165 I HN 0.599 nan 8.210 nan 0.000 0.421 166 S N 3.376 119.151 115.700 0.125 0.000 2.851 166 S HA 0.414 4.883 4.470 -0.001 0.000 0.317 166 S C -0.135 174.593 174.600 0.213 0.000 1.144 166 S CA -0.638 57.662 58.200 0.168 0.000 0.862 166 S CB 1.776 65.068 63.200 0.152 0.000 1.259 166 S HN 0.800 nan 8.310 nan 0.000 0.564 167 W N 1.467 122.794 121.300 0.046 0.000 2.539 167 W HA 0.182 4.841 4.660 -0.001 0.000 0.299 167 W C 2.204 178.757 176.519 0.058 0.000 1.165 167 W CA 1.975 59.357 57.345 0.062 0.000 1.400 167 W CB -0.457 29.059 29.460 0.092 0.000 1.123 167 W HN 0.811 nan 8.180 nan 0.000 0.533 168 S N -1.602 114.030 115.700 -0.114 0.000 2.540 168 S HA 0.133 4.603 4.470 -0.001 0.000 0.222 168 S C -0.417 174.097 174.600 -0.144 0.000 1.008 168 S CA -0.018 57.979 58.200 -0.338 0.000 0.939 168 S CB 0.211 63.186 63.200 -0.375 0.000 0.865 168 S HN 0.106 nan 8.310 nan 0.000 0.499 169 D N 2.323 122.692 120.400 -0.051 0.000 2.481 169 D HA 0.425 5.065 4.640 -0.001 0.000 0.246 169 D C -2.461 173.832 176.300 -0.011 0.000 1.109 169 D CA -2.043 51.934 54.000 -0.038 0.000 0.845 169 D CB 2.374 43.152 40.800 -0.037 0.000 1.160 169 D HN 0.002 nan 8.370 nan 0.000 0.534 170 P HA 0.128 nan 4.420 nan 0.000 0.263 170 P C 0.424 177.730 177.300 0.011 0.000 1.448 170 P CA 0.095 63.197 63.100 0.002 0.000 0.983 170 P CB 0.251 31.946 31.700 -0.009 0.000 1.481 171 T N -5.194 109.364 114.554 0.008 0.000 3.043 171 T HA 0.143 4.493 4.350 -0.001 0.000 0.272 171 T C 0.787 175.518 174.700 0.052 0.000 0.990 171 T CA -0.173 61.938 62.100 0.018 0.000 0.897 171 T CB -0.891 67.972 68.868 -0.008 0.000 1.111 171 T HN -0.067 nan 8.240 nan 0.000 0.529 172 N N 1.790 120.533 118.700 0.071 0.000 2.740 172 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 172 N C -0.213 175.435 175.510 0.230 0.000 1.062 172 N CA 0.830 53.968 53.050 0.146 0.000 0.704 172 N CB -1.825 36.750 38.487 0.146 0.000 0.968 172 N HN 0.565 nan 8.380 nan 0.000 0.547 173 N N -1.346 117.392 118.700 0.063 0.000 2.171 173 N HA 0.190 4.930 4.740 -0.001 0.000 0.212 173 N C 0.584 175.929 175.510 -0.275 0.000 1.184 173 N CA 0.224 53.191 53.050 -0.137 0.000 0.888 173 N CB 0.385 38.769 38.487 -0.170 0.000 1.038 173 N HN 0.185 nan 8.380 nan 0.000 0.517 174 S N 0.719 116.331 115.700 -0.146 0.000 2.400 174 S HA -0.104 4.366 4.470 -0.001 0.000 0.232 174 S C 1.609 176.207 174.600 -0.003 0.000 1.025 174 S CA 0.738 58.780 58.200 -0.263 0.000 0.993 174 S CB -0.229 62.390 63.200 -0.968 0.000 0.808 174 S HN 0.630 nan 8.310 nan 0.000 0.478 175 W N 2.879 124.233 121.300 0.091 0.000 2.611 175 W HA -0.010 4.650 4.660 -0.000 0.000 0.251 175 W C 1.191 177.699 176.519 -0.018 0.000 1.265 175 W CA 0.917 58.403 57.345 0.235 0.000 1.295 175 W CB -0.569 28.922 29.460 0.051 0.000 1.129 175 W HN 0.445 nan 8.180 nan 0.000 0.630 176 R N -0.445 119.700 120.500 -0.592 0.000 2.551 176 R HA 0.153 4.493 4.340 -0.001 0.000 0.316 176 R C -0.636 175.549 176.300 -0.192 0.000 0.934 176 R CA -0.104 55.635 56.100 -0.601 0.000 1.117 176 R CB -0.455 29.076 30.300 -1.282 0.000 1.626 176 R HN -0.174 nan 8.270 nan 0.000 0.513 177 D N 1.518 121.786 120.400 -0.221 0.000 2.375 177 D HA 0.324 4.964 4.640 -0.001 0.000 0.259 177 D C -2.089 173.848 176.300 -0.605 0.000 1.235 177 D CA -2.447 51.369 54.000 -0.307 0.000 0.924 177 D CB 2.095 42.715 40.800 -0.300 0.000 1.143 177 D HN -0.169 nan 8.370 nan 0.000 0.529 178 P HA -0.125 nan 4.420 nan 0.000 0.221 178 P C 1.302 177.984 177.300 -1.029 0.000 1.145 178 P CA 0.881 63.038 63.100 -1.573 0.000 0.795 178 P CB 0.214 31.342 31.700 -0.953 0.000 0.775 179 S N -1.231 114.133 115.700 -0.560 0.000 2.507 179 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 179 S C 1.577 176.019 174.600 -0.263 0.000 0.988 179 S CA 0.802 58.806 58.200 -0.325 0.000 0.944 179 S CB -0.714 62.350 63.200 -0.227 0.000 0.762 179 S HN 0.049 nan 8.310 nan 0.000 0.526 180 K N 0.512 120.712 120.400 -0.332 0.000 2.404 180 K HA 0.285 4.604 4.320 -0.001 0.000 0.194 180 K C -0.367 176.249 176.600 0.026 0.000 1.023 180 K CA -0.110 56.081 56.287 -0.159 0.000 1.094 180 K CB -0.202 32.206 32.500 -0.153 0.000 0.841 180 K HN 0.395 nan 8.250 nan 0.000 0.523 181 F N 0.869 120.746 119.950 -0.121 0.000 2.380 181 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 181 F C 1.638 177.423 175.800 -0.026 0.000 1.136 181 F CA -1.559 56.411 58.000 -0.050 0.000 1.171 181 F CB -0.218 38.792 39.000 0.018 0.000 1.230 181 F HN -0.092 nan 8.300 nan 0.000 0.554 182 G N 0.354 109.307 108.800 0.255 0.000 2.568 182 G HA2 0.306 4.266 3.960 -0.001 0.000 0.293 182 G HA3 0.306 4.266 3.960 -0.001 0.000 0.293 182 G C -0.766 174.355 174.900 0.369 0.000 1.347 182 G CA -0.854 44.291 45.100 0.075 0.000 1.039 182 G HN 0.500 nan 8.290 nan 0.000 0.523 183 N N -0.484 118.421 118.700 0.343 0.000 2.400 183 N HA 0.422 5.162 4.740 -0.001 0.000 0.288 183 N C -1.400 174.342 175.510 0.388 0.000 1.024 183 N CA -0.408 52.834 53.050 0.319 0.000 0.894 183 N CB 2.294 40.888 38.487 0.178 0.000 1.173 183 N HN 0.271 nan 8.380 nan 0.000 0.487 184 L N 1.595 122.975 121.223 0.263 0.000 2.342 184 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 184 L C 0.148 177.025 176.870 0.013 0.000 0.997 184 L CA -0.585 54.320 54.840 0.109 0.000 0.838 184 L CB 0.790 42.825 42.059 -0.040 0.000 1.224 184 L HN 0.582 nan 8.230 nan 0.000 0.416 185 R N 5.513 126.013 120.500 0.001 0.000 2.254 185 R HA 0.625 4.965 4.340 -0.001 0.000 0.318 185 R C -0.871 175.359 176.300 -0.118 0.000 1.031 185 R CA -0.347 55.721 56.100 -0.053 0.000 0.905 185 R CB 0.035 30.333 30.300 -0.005 0.000 1.050 185 R HN 0.731 nan 8.270 nan 0.000 0.456 186 L N 5.035 126.080 121.223 -0.296 0.000 2.295 186 L HA 0.438 4.777 4.340 -0.001 0.000 0.288 186 L C 0.447 177.201 176.870 -0.194 0.000 1.079 186 L CA -0.386 54.101 54.840 -0.588 0.000 0.830 186 L CB 0.035 41.212 42.059 -1.472 0.000 1.200 186 L HN 0.747 nan 8.230 nan 0.000 0.438 187 I N -0.693 120.027 120.570 0.249 0.000 2.707 187 I HA 0.684 4.853 4.170 -0.001 0.000 0.309 187 I C 0.527 176.965 176.117 0.536 0.000 1.001 187 I CA -0.933 60.561 61.300 0.323 0.000 1.129 187 I CB 1.116 39.229 38.000 0.188 0.000 1.308 187 I HN 0.446 nan 8.210 nan 0.000 0.466 188 K N 0.000 120.604 120.400 0.341 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 188 K CA 0.000 56.420 56.287 0.222 0.000 0.838 188 K CB 0.000 32.555 32.500 0.092 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543