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 1tsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTA EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 P HA 0.187 nan 4.420 nan 0.000 0.243 2 P C 0.420 177.733 177.300 0.021 0.000 1.134 2 P CA 0.682 63.791 63.100 0.015 0.000 1.109 2 P CB -0.165 31.541 31.700 0.010 0.000 1.140 3 T N 0.345 114.912 114.554 0.022 0.000 2.801 3 T HA 0.435 4.786 4.350 0.001 0.000 0.324 3 T C 1.487 176.202 174.700 0.023 0.000 1.088 3 T CA 0.054 62.172 62.100 0.030 0.000 0.975 3 T CB 0.034 68.919 68.868 0.029 0.000 1.316 3 T HN 0.504 nan 8.240 nan 0.000 0.533 4 G N 0.106 108.923 108.800 0.028 0.000 4.610 4 G HA2 -0.356 3.605 3.960 0.001 0.000 0.323 4 G HA3 -0.356 3.605 3.960 0.001 0.000 0.323 4 G C 0.862 175.769 174.900 0.013 0.000 1.377 4 G CA 1.545 46.655 45.100 0.018 0.000 1.023 4 G HN 1.313 nan 8.290 nan 0.000 0.755 5 T N 0.142 114.691 114.554 -0.008 0.000 3.412 5 T HA 0.494 4.845 4.350 0.001 0.000 0.305 5 T C 1.602 176.276 174.700 -0.043 0.000 0.892 5 T CA 1.405 63.482 62.100 -0.039 0.000 0.936 5 T CB -0.593 68.227 68.868 -0.081 0.000 1.202 5 T HN 1.389 nan 8.240 nan 0.000 0.621 6 G N 2.298 111.086 108.800 -0.020 0.000 2.707 6 G HA2 0.300 4.261 3.960 0.001 0.000 0.204 6 G HA3 0.300 4.261 3.960 0.001 0.000 0.204 6 G C -0.100 174.791 174.900 -0.015 0.000 1.435 6 G CA 0.887 45.976 45.100 -0.019 0.000 0.890 6 G HN 0.726 nan 8.290 nan 0.000 0.552 7 E N -1.876 118.325 120.200 0.003 0.000 2.749 7 E HA 0.271 4.621 4.350 0.001 0.000 0.360 7 E C 0.184 176.797 176.600 0.022 0.000 1.037 7 E CA -0.076 56.329 56.400 0.009 0.000 0.684 7 E CB 0.236 29.939 29.700 0.006 0.000 1.422 7 E HN 0.073 nan 8.360 nan 0.000 0.407 8 S N 1.817 117.538 115.700 0.034 0.000 2.392 8 S HA -0.191 4.279 4.470 0.001 0.000 0.225 8 S C 1.070 175.688 174.600 0.031 0.000 1.041 8 S CA 1.752 59.974 58.200 0.035 0.000 1.100 8 S CB -0.080 63.149 63.200 0.049 0.000 1.029 8 S HN 0.475 nan 8.310 nan 0.000 0.424 9 K N -0.919 119.503 120.400 0.036 0.000 2.506 9 K HA 0.402 4.722 4.320 0.001 0.000 0.204 9 K C -0.663 175.954 176.600 0.027 0.000 1.045 9 K CA -0.068 56.236 56.287 0.029 0.000 1.074 9 K CB 0.521 33.037 32.500 0.027 0.000 0.842 9 K HN 0.315 nan 8.250 nan 0.000 0.514 10 C N 2.409 121.723 119.300 0.024 0.000 2.910 10 C HA -0.058 4.402 4.460 0.001 0.000 0.282 10 C C -1.034 173.950 174.990 -0.010 0.000 1.027 10 C CA -0.434 58.585 59.018 0.001 0.000 2.632 10 C CB -0.349 27.401 27.740 0.017 0.000 1.573 10 C HN 0.477 nan 8.230 nan 0.000 0.443 11 P HA 0.068 nan 4.420 nan 0.000 0.225 11 P C 0.176 177.465 177.300 -0.019 0.000 1.156 11 P CA 0.962 64.098 63.100 0.060 0.000 0.787 11 P CB 0.316 32.132 31.700 0.193 0.000 0.802 12 L N -0.082 121.017 121.223 -0.206 0.000 2.406 12 L HA 0.586 4.927 4.340 0.001 0.000 0.272 12 L C -0.998 175.763 176.870 -0.181 0.000 0.980 12 L CA -0.724 53.982 54.840 -0.223 0.000 0.831 12 L CB 1.893 43.657 42.059 -0.490 0.000 1.253 12 L HN -0.208 nan 8.230 nan 0.000 0.406 13 M N 5.174 124.680 119.600 -0.157 0.000 2.446 13 M HA 0.622 5.102 4.480 0.001 0.000 0.294 13 M C -1.883 174.308 176.300 -0.182 0.000 1.158 13 M CA -0.591 54.566 55.300 -0.238 0.000 0.899 13 M CB 2.290 34.697 32.600 -0.322 0.000 1.687 13 M HN 0.368 nan 8.290 nan 0.000 0.455 14 V N 4.393 124.196 119.914 -0.186 0.000 2.555 14 V HA 0.617 4.738 4.120 0.001 0.000 0.302 14 V C -0.382 175.636 176.094 -0.126 0.000 1.038 14 V CA -0.844 61.377 62.300 -0.132 0.000 0.887 14 V CB 2.074 33.833 31.823 -0.107 0.000 0.991 14 V HN 0.681 nan 8.190 nan 0.000 0.434 15 K N 3.144 123.484 120.400 -0.099 0.000 2.507 15 K HA 0.661 4.982 4.320 0.001 0.000 0.252 15 K C -1.794 174.757 176.600 -0.080 0.000 0.943 15 K CA -0.337 55.903 56.287 -0.078 0.000 0.808 15 K CB 2.059 34.522 32.500 -0.062 0.000 1.142 15 K HN 0.493 nan 8.250 nan 0.000 0.426 16 V N 5.563 125.419 119.914 -0.097 0.000 2.540 16 V HA 0.567 4.687 4.120 0.001 0.000 0.302 16 V C -0.175 175.844 176.094 -0.125 0.000 1.035 16 V CA -0.915 61.306 62.300 -0.132 0.000 0.873 16 V CB 1.903 33.600 31.823 -0.210 0.000 0.992 16 V HN 0.599 nan 8.190 nan 0.000 0.428 17 L N 2.914 124.079 121.223 -0.096 0.000 2.354 17 L HA 0.654 4.995 4.340 0.001 0.000 0.264 17 L C -0.937 175.911 176.870 -0.038 0.000 1.008 17 L CA -0.611 54.196 54.840 -0.054 0.000 0.819 17 L CB 2.408 44.465 42.059 -0.004 0.000 1.339 17 L HN 0.567 nan 8.230 nan 0.000 0.420 18 D N 1.012 121.418 120.400 0.010 0.000 2.392 18 D HA 0.381 5.022 4.640 0.001 0.000 0.228 18 D C 0.378 176.788 176.300 0.183 0.000 1.074 18 D CA -0.336 53.733 54.000 0.115 0.000 0.838 18 D CB 2.262 43.134 40.800 0.120 0.000 1.067 18 D HN 0.606 nan 8.370 nan 0.000 0.511 19 A N 3.275 126.245 122.820 0.250 0.000 2.119 19 A HA 0.019 4.340 4.320 0.001 0.000 0.216 19 A C 1.871 179.577 177.584 0.203 0.000 1.152 19 A CA 0.532 52.687 52.037 0.197 0.000 0.708 19 A CB 0.143 19.253 19.000 0.182 0.000 0.805 19 A HN 0.482 nan 8.150 nan 0.000 0.460 20 V N -0.594 119.500 119.914 0.300 0.000 2.725 20 V HA -0.046 4.075 4.120 0.001 0.000 0.247 20 V C 2.285 178.495 176.094 0.192 0.000 1.058 20 V CA 1.519 63.968 62.300 0.249 0.000 1.080 20 V CB -0.502 31.524 31.823 0.339 0.000 0.713 20 V HN 0.517 nan 8.190 nan 0.000 0.465 21 R N -0.159 120.459 120.500 0.198 0.000 2.335 21 R HA 0.301 4.642 4.340 0.001 0.000 0.210 21 R C 1.368 177.727 176.300 0.099 0.000 0.892 21 R CA 0.633 56.814 56.100 0.135 0.000 1.048 21 R CB 0.590 30.968 30.300 0.131 0.000 1.067 21 R HN 0.492 nan 8.270 nan 0.000 0.524 22 G N 2.269 111.130 108.800 0.102 0.000 2.298 22 G HA2 -0.278 3.682 3.960 0.001 0.000 0.287 22 G HA3 -0.278 3.682 3.960 0.001 0.000 0.287 22 G C -0.140 174.795 174.900 0.059 0.000 1.075 22 G CA 0.552 45.695 45.100 0.073 0.000 0.960 22 G HN 0.449 nan 8.290 nan 0.000 0.502 23 S N -1.927 113.811 115.700 0.063 0.000 2.656 23 S HA 0.881 5.351 4.470 0.001 0.000 0.273 23 S C -3.260 171.357 174.600 0.029 0.000 1.168 23 S CA -1.455 56.772 58.200 0.045 0.000 0.817 23 S CB 2.796 66.027 63.200 0.051 0.000 1.146 23 S HN 0.101 nan 8.310 nan 0.000 0.475 24 P HA 0.457 nan 4.420 nan 0.000 0.274 24 P C -1.159 176.120 177.300 -0.034 0.000 1.237 24 P CA -0.324 62.764 63.100 -0.019 0.000 0.793 24 P CB 0.381 32.073 31.700 -0.013 0.000 0.977 25 A N 3.354 126.094 122.820 -0.133 0.000 2.294 25 A HA 0.422 4.743 4.320 0.001 0.000 0.316 25 A C 0.078 177.571 177.584 -0.151 0.000 1.359 25 A CA -0.508 51.358 52.037 -0.284 0.000 0.956 25 A CB -0.822 17.720 19.000 -0.765 0.000 1.155 25 A HN 0.440 nan 8.150 nan 0.000 0.544 26 I N 2.024 122.615 120.570 0.034 0.000 2.472 26 I HA 0.163 4.334 4.170 0.001 0.000 0.290 26 I C 1.049 177.204 176.117 0.062 0.000 1.016 26 I CA -0.406 60.913 61.300 0.032 0.000 1.348 26 I CB 0.788 38.814 38.000 0.042 0.000 1.417 26 I HN 0.846 nan 8.210 nan 0.000 0.521 27 N N 2.420 121.128 118.700 0.013 0.000 2.776 27 N HA -0.145 4.595 4.740 0.001 0.000 0.249 27 N C -0.759 174.763 175.510 0.019 0.000 1.111 27 N CA 0.090 53.149 53.050 0.015 0.000 0.711 27 N CB -0.294 38.210 38.487 0.029 0.000 1.065 27 N HN 0.277 nan 8.380 nan 0.000 0.556 28 V N 1.223 121.118 119.914 -0.032 0.000 2.461 28 V HA 0.476 4.597 4.120 0.001 0.000 0.275 28 V C 0.984 177.040 176.094 -0.063 0.000 1.047 28 V CA -0.238 62.025 62.300 -0.062 0.000 0.955 28 V CB 1.398 33.096 31.823 -0.209 0.000 0.988 28 V HN 0.323 nan 8.190 nan 0.000 0.471 29 A N 5.478 128.279 122.820 -0.031 0.000 2.409 29 A HA 0.621 4.942 4.320 0.001 0.000 0.262 29 A C -0.368 177.169 177.584 -0.078 0.000 1.113 29 A CA -0.211 51.789 52.037 -0.062 0.000 0.790 29 A CB 0.441 19.452 19.000 0.018 0.000 1.046 29 A HN 0.701 nan 8.150 nan 0.000 0.496 30 V N 4.677 124.476 119.914 -0.191 0.000 2.531 30 V HA 0.388 4.508 4.120 0.001 0.000 0.301 30 V C -0.527 175.376 176.094 -0.317 0.000 1.034 30 V CA -0.572 61.634 62.300 -0.158 0.000 0.865 30 V CB 1.546 33.290 31.823 -0.132 0.000 0.995 30 V HN 0.955 nan 8.190 nan 0.000 0.424 31 H N 2.923 121.929 119.070 -0.108 0.000 2.529 31 H HA 0.645 5.201 4.556 0.001 0.000 0.348 31 H C -1.129 174.017 175.328 -0.303 0.000 1.079 31 H CA -0.505 55.398 56.048 -0.242 0.000 1.198 31 H CB 2.576 32.192 29.762 -0.243 0.000 1.521 31 H HN 0.407 nan 8.280 nan 0.000 0.514 32 V N 4.531 124.268 119.914 -0.295 0.000 2.555 32 V HA 0.366 4.486 4.120 0.001 0.000 0.302 32 V C -0.586 175.330 176.094 -0.296 0.000 1.038 32 V CA -0.622 61.608 62.300 -0.116 0.000 0.887 32 V CB 1.124 33.043 31.823 0.160 0.000 0.991 32 V HN 0.482 nan 8.190 nan 0.000 0.434 33 F N 2.598 122.624 119.950 0.128 0.000 2.577 33 F HA 0.743 5.270 4.527 0.001 0.000 0.318 33 F C 0.111 175.990 175.800 0.133 0.000 1.065 33 F CA -0.816 57.284 58.000 0.165 0.000 0.929 33 F CB 1.988 41.020 39.000 0.053 0.000 1.237 33 F HN 0.322 nan 8.300 nan 0.000 0.468 34 R N 1.537 122.222 120.500 0.309 0.000 2.599 34 R HA 0.422 4.762 4.340 0.001 0.000 0.295 34 R C -1.115 175.198 176.300 0.022 0.000 0.963 34 R CA -0.961 55.027 56.100 -0.187 0.000 0.883 34 R CB 1.685 31.660 30.300 -0.541 0.000 1.171 34 R HN 0.708 nan 8.270 nan 0.000 0.450 35 K N 2.507 122.781 120.400 -0.210 0.000 2.378 35 K HA 0.233 4.554 4.320 0.001 0.000 0.288 35 K C -0.505 175.902 176.600 -0.320 0.000 1.057 35 K CA -0.024 55.963 56.287 -0.500 0.000 0.971 35 K CB 0.976 33.041 32.500 -0.726 0.000 0.975 35 K HN 0.644 nan 8.250 nan 0.000 0.475 36 A N 3.416 126.083 122.820 -0.255 0.000 2.272 36 A HA 0.433 4.753 4.320 0.001 0.000 0.275 36 A C 1.242 178.726 177.584 -0.167 0.000 1.096 36 A CA 0.337 52.279 52.037 -0.158 0.000 0.822 36 A CB 0.461 19.406 19.000 -0.092 0.000 1.088 36 A HN 0.928 nan 8.150 nan 0.000 0.495 37 A N 0.338 123.090 122.820 -0.113 0.000 1.948 37 A HA -0.201 4.120 4.320 0.001 0.000 0.220 37 A C 1.316 178.835 177.584 -0.109 0.000 1.177 37 A CA 2.285 54.262 52.037 -0.100 0.000 0.636 37 A CB -0.848 18.112 19.000 -0.067 0.000 0.815 37 A HN 0.906 nan 8.150 nan 0.000 0.449 38 D N -1.829 118.506 120.400 -0.107 0.000 2.324 38 D HA 0.082 4.723 4.640 0.001 0.000 0.235 38 D C 0.304 176.517 176.300 -0.145 0.000 1.095 38 D CA 0.705 54.642 54.000 -0.105 0.000 0.871 38 D CB -0.491 40.261 40.800 -0.079 0.000 0.906 38 D HN 0.436 nan 8.370 nan 0.000 0.522 39 D N -0.929 119.349 120.400 -0.204 0.000 2.981 39 D HA -0.175 4.466 4.640 0.001 0.000 0.223 39 D C -0.682 175.400 176.300 -0.364 0.000 1.151 39 D CA 1.513 55.343 54.000 -0.283 0.000 0.827 39 D CB -1.373 39.302 40.800 -0.208 0.000 1.101 39 D HN 0.510 nan 8.370 nan 0.000 0.426 40 T N -3.684 110.670 114.554 -0.334 0.000 2.932 40 T HA 0.626 4.977 4.350 0.001 0.000 0.289 40 T C -0.023 174.454 174.700 -0.372 0.000 1.039 40 T CA -0.857 61.055 62.100 -0.313 0.000 1.024 40 T CB 0.944 69.735 68.868 -0.128 0.000 1.090 40 T HN 0.222 nan 8.240 nan 0.000 0.496 41 W N 1.433 122.687 121.300 -0.076 0.000 2.388 41 W HA 0.403 5.063 4.660 0.001 0.000 0.308 41 W C 0.604 177.166 176.519 0.071 0.000 1.263 41 W CA -0.570 56.742 57.345 -0.055 0.000 1.286 41 W CB 0.507 29.825 29.460 -0.238 0.000 1.294 41 W HN 0.602 nan 8.180 nan 0.000 0.493 42 E N 4.642 125.067 120.200 0.374 0.000 2.191 42 E HA 0.234 4.585 4.350 0.001 0.000 0.278 42 E C -2.229 174.636 176.600 0.441 0.000 0.972 42 E CA -2.117 54.474 56.400 0.319 0.000 0.804 42 E CB 1.234 31.043 29.700 0.181 0.000 1.110 42 E HN -0.048 nan 8.360 nan 0.000 0.394 43 P HA -0.060 nan 4.420 nan 0.000 0.266 43 P C -0.745 176.643 177.300 0.147 0.000 1.215 43 P CA 0.447 63.639 63.100 0.154 0.000 0.763 43 P CB 0.208 31.973 31.700 0.108 0.000 0.806 44 F N 4.144 124.051 119.950 -0.072 0.000 2.514 44 F HA 0.566 5.094 4.527 0.001 0.000 0.281 44 F C 0.327 176.106 175.800 -0.034 0.000 1.060 44 F CA 0.544 58.551 58.000 0.011 0.000 1.397 44 F CB 0.402 39.475 39.000 0.121 0.000 1.129 44 F HN 0.347 nan 8.300 nan 0.000 0.620 45 A N -0.441 122.307 122.820 -0.121 0.000 2.586 45 A HA 0.642 4.962 4.320 0.001 0.000 0.291 45 A C -1.128 176.342 177.584 -0.190 0.000 1.062 45 A CA 0.036 51.944 52.037 -0.215 0.000 0.666 45 A CB 0.567 19.428 19.000 -0.232 0.000 1.281 45 A HN 0.513 nan 8.150 nan 0.000 0.421 46 S N -0.675 114.901 115.700 -0.208 0.000 2.565 46 S HA 0.971 5.441 4.470 0.001 0.000 0.269 46 S C -0.234 174.222 174.600 -0.240 0.000 1.153 46 S CA 0.093 58.118 58.200 -0.291 0.000 0.835 46 S CB 1.197 64.152 63.200 -0.409 0.000 1.122 46 S HN 2.714 nan 8.310 nan 0.000 0.462 47 G N 0.548 109.186 108.800 -0.271 0.000 2.428 47 G HA2 0.576 4.536 3.960 0.001 0.000 0.304 47 G HA3 0.576 4.536 3.960 0.001 0.000 0.304 47 G C -2.329 172.471 174.900 -0.167 0.000 1.303 47 G CA -0.883 44.109 45.100 -0.179 0.000 0.825 47 G HN 0.748 nan 8.290 nan 0.000 0.484 48 K N 0.303 120.639 120.400 -0.108 0.000 2.422 48 K HA 0.603 4.924 4.320 0.001 0.000 0.251 48 K C -0.024 176.539 176.600 -0.061 0.000 0.933 48 K CA -0.647 55.590 56.287 -0.084 0.000 0.798 48 K CB 2.141 34.605 32.500 -0.060 0.000 1.238 48 K HN 0.829 nan 8.250 nan 0.000 0.428 49 T N -0.578 113.939 114.554 -0.062 0.000 2.940 49 T HA 0.070 4.421 4.350 0.001 0.000 0.309 49 T C 0.799 175.482 174.700 -0.027 0.000 1.056 49 T CA -0.605 61.467 62.100 -0.047 0.000 1.137 49 T CB 0.788 69.610 68.868 -0.076 0.000 0.976 49 T HN 0.569 nan 8.240 nan 0.000 0.547 50 S N 1.959 117.653 115.700 -0.010 0.000 2.632 50 S HA 0.214 4.685 4.470 0.001 0.000 0.267 50 S C 1.144 175.737 174.600 -0.011 0.000 1.193 50 S CA -0.808 57.386 58.200 -0.011 0.000 1.003 50 S CB 0.309 63.504 63.200 -0.009 0.000 1.073 50 S HN 0.725 nan 8.310 nan 0.000 0.553 51 E N 0.817 121.010 120.200 -0.011 0.000 2.338 51 E HA -0.060 4.291 4.350 0.001 0.000 0.197 51 E C 1.990 178.587 176.600 -0.005 0.000 1.007 51 E CA 1.270 57.666 56.400 -0.007 0.000 0.849 51 E CB -0.565 29.130 29.700 -0.009 0.000 0.774 51 E HN 0.752 nan 8.360 nan 0.000 0.506 52 S N -1.150 114.547 115.700 -0.005 0.000 2.575 52 S HA 0.261 4.732 4.470 0.001 0.000 0.215 52 S C 1.531 176.131 174.600 -0.000 0.000 0.966 52 S CA 0.428 58.629 58.200 0.001 0.000 0.911 52 S CB 0.363 63.567 63.200 0.006 0.000 0.780 52 S HN 0.247 nan 8.310 nan 0.000 0.514 53 G N 0.828 109.621 108.800 -0.012 0.000 2.143 53 G HA2 -0.231 3.730 3.960 0.001 0.000 0.248 53 G HA3 -0.231 3.730 3.960 0.001 0.000 0.248 53 G C -0.303 174.580 174.900 -0.029 0.000 0.991 53 G CA 0.261 45.338 45.100 -0.038 0.000 0.689 53 G HN 0.628 nan 8.290 nan 0.000 0.522 54 E N -1.043 119.170 120.200 0.021 0.000 2.235 54 E HA 0.738 5.089 4.350 0.001 0.000 0.265 54 E C -0.906 175.740 176.600 0.078 0.000 0.940 54 E CA -1.123 55.310 56.400 0.055 0.000 0.819 54 E CB 2.251 32.087 29.700 0.227 0.000 1.206 54 E HN 0.186 nan 8.360 nan 0.000 0.409 55 L N 2.234 123.455 121.223 -0.003 0.000 2.446 55 L HA 0.367 4.708 4.340 0.001 0.000 0.268 55 L C -1.602 175.205 176.870 -0.105 0.000 0.975 55 L CA -0.287 54.554 54.840 0.001 0.000 0.848 55 L CB 0.827 42.845 42.059 -0.068 0.000 1.225 55 L HN 0.549 nan 8.230 nan 0.000 0.410 56 H N 2.531 121.562 119.070 -0.065 0.000 2.754 56 H HA 0.743 5.300 4.556 0.001 0.000 0.352 56 H C 0.835 176.121 175.328 -0.069 0.000 1.213 56 H CA -0.283 55.727 56.048 -0.062 0.000 1.244 56 H CB 1.639 31.372 29.762 -0.050 0.000 1.843 56 H HN 0.727 nan 8.280 nan 0.000 0.587 57 G N 0.307 109.141 108.800 0.058 0.000 2.225 57 G HA2 -0.293 3.668 3.960 0.001 0.000 0.267 57 G HA3 -0.293 3.668 3.960 0.001 0.000 0.267 57 G C 0.813 175.680 174.900 -0.055 0.000 1.024 57 G CA 0.736 45.835 45.100 -0.002 0.000 0.784 57 G HN 0.533 nan 8.290 nan 0.000 0.507 58 L N -1.169 120.003 121.223 -0.084 0.000 2.201 58 L HA 0.187 4.528 4.340 0.001 0.000 0.212 58 L C 1.615 178.398 176.870 -0.144 0.000 1.105 58 L CA 1.777 56.548 54.840 -0.114 0.000 0.775 58 L CB 0.107 42.101 42.059 -0.108 0.000 0.913 58 L HN 0.477 nan 8.230 nan 0.000 0.440 59 T N -1.986 112.496 114.554 -0.121 0.000 2.802 59 T HA 0.649 5.000 4.350 0.001 0.000 0.311 59 T C -1.466 173.217 174.700 -0.030 0.000 1.405 59 T CA -0.242 61.802 62.100 -0.094 0.000 1.016 59 T CB 1.476 70.347 68.868 0.005 0.000 1.352 59 T HN 0.031 nan 8.240 nan 0.000 0.498 60 A N 1.148 123.987 122.820 0.032 0.000 2.269 60 A HA 0.659 4.980 4.320 0.001 0.000 0.319 60 A C 1.116 178.790 177.584 0.150 0.000 1.110 60 A CA 0.185 52.260 52.037 0.064 0.000 0.847 60 A CB 0.889 19.920 19.000 0.053 0.000 1.161 60 A HN 1.061 nan 8.150 nan 0.000 0.497 61 E N 0.184 120.471 120.200 0.145 0.000 2.106 61 E HA -0.191 4.160 4.350 0.001 0.000 0.192 61 E C 1.126 177.847 176.600 0.200 0.000 0.984 61 E CA 1.891 58.412 56.400 0.202 0.000 0.806 61 E CB -0.075 29.710 29.700 0.142 0.000 0.750 61 E HN 0.608 nan 8.360 nan 0.000 0.458 62 E N 0.608 120.895 120.200 0.145 0.000 2.118 62 E HA -0.224 4.127 4.350 0.001 0.000 0.195 62 E C 1.941 178.642 176.600 0.167 0.000 0.992 62 E CA 1.749 58.225 56.400 0.128 0.000 0.804 62 E CB -0.101 29.653 29.700 0.090 0.000 0.741 62 E HN 0.797 nan 8.360 nan 0.000 0.458 63 E N -0.803 119.526 120.200 0.216 0.000 2.442 63 E HA -0.072 4.279 4.350 0.001 0.000 0.195 63 E C 0.553 177.446 176.600 0.489 0.000 1.030 63 E CA -0.093 56.481 56.400 0.291 0.000 0.869 63 E CB -0.201 29.640 29.700 0.234 0.000 0.857 63 E HN -0.039 nan 8.360 nan 0.000 0.505 64 F N 3.719 123.827 119.950 0.263 0.000 2.626 64 F HA 0.211 4.739 4.527 0.001 0.000 0.353 64 F C 0.177 176.058 175.800 0.136 0.000 1.230 64 F CA -1.907 56.221 58.000 0.213 0.000 1.298 64 F CB -0.288 38.789 39.000 0.129 0.000 1.670 64 F HN -0.054 nan 8.300 nan 0.000 0.633 65 V N 1.234 121.208 119.914 0.101 0.000 3.441 65 V HA 0.356 4.477 4.120 0.001 0.000 0.300 65 V C 0.478 176.505 176.094 -0.111 0.000 1.062 65 V CA -1.084 61.210 62.300 -0.010 0.000 1.064 65 V CB 0.716 32.572 31.823 0.055 0.000 1.197 65 V HN 0.537 nan 8.190 nan 0.000 0.451 66 E N 0.282 120.433 120.200 -0.081 0.000 2.442 66 E HA 0.473 4.824 4.350 0.001 0.000 0.262 66 E C 0.085 176.657 176.600 -0.046 0.000 1.004 66 E CA 0.705 57.059 56.400 -0.076 0.000 0.928 66 E CB 0.198 29.869 29.700 -0.047 0.000 0.937 66 E HN 1.324 nan 8.360 nan 0.000 0.446 67 G N 2.782 111.566 108.800 -0.028 0.000 2.315 67 G HA2 0.230 4.191 3.960 0.001 0.000 0.294 67 G HA3 0.230 4.191 3.960 0.001 0.000 0.294 67 G C -1.366 173.443 174.900 -0.152 0.000 1.300 67 G CA -0.913 44.095 45.100 -0.153 0.000 0.843 67 G HN 0.521 nan 8.290 nan 0.000 0.527 68 I N 0.891 121.291 120.570 -0.284 0.000 2.339 68 I HA 0.458 4.628 4.170 0.001 0.000 0.290 68 I C -0.883 175.086 176.117 -0.247 0.000 0.994 68 I CA -0.594 60.607 61.300 -0.165 0.000 1.191 68 I CB 1.251 39.205 38.000 -0.077 0.000 1.343 68 I HN 0.374 nan 8.210 nan 0.000 0.458 69 Y N 4.796 124.865 120.300 -0.386 0.000 2.509 69 Y HA 0.511 5.061 4.550 0.001 0.000 0.341 69 Y C -0.039 175.640 175.900 -0.369 0.000 1.038 69 Y CA -0.995 56.879 58.100 -0.376 0.000 1.089 69 Y CB 1.836 39.892 38.460 -0.673 0.000 1.241 69 Y HN 0.379 nan 8.280 nan 0.000 0.468 70 K N 1.462 121.784 120.400 -0.130 0.000 2.507 70 K HA 0.697 5.018 4.320 0.001 0.000 0.252 70 K C -2.162 174.458 176.600 0.033 0.000 0.943 70 K CA -0.551 55.595 56.287 -0.236 0.000 0.808 70 K CB 1.307 33.267 32.500 -0.900 0.000 1.142 70 K HN 0.519 nan 8.250 nan 0.000 0.426 71 V N 4.064 124.043 119.914 0.108 0.000 2.347 71 V HA 0.277 4.398 4.120 0.001 0.000 0.280 71 V C -0.377 175.742 176.094 0.041 0.000 1.021 71 V CA -0.605 61.761 62.300 0.111 0.000 0.847 71 V CB 1.200 33.108 31.823 0.141 0.000 0.990 71 V HN 0.811 nan 8.190 nan 0.000 0.444 72 E N 5.220 125.450 120.200 0.050 0.000 2.145 72 E HA 0.538 4.889 4.350 0.001 0.000 0.270 72 E C -1.260 175.341 176.600 0.002 0.000 0.906 72 E CA -0.606 55.782 56.400 -0.019 0.000 0.761 72 E CB 1.380 31.074 29.700 -0.010 0.000 1.116 72 E HN 0.640 nan 8.360 nan 0.000 0.408 73 I N 3.656 124.204 120.570 -0.037 0.000 2.339 73 I HA 0.114 4.285 4.170 0.001 0.000 0.290 73 I C -0.151 175.973 176.117 0.012 0.000 0.994 73 I CA -0.743 60.535 61.300 -0.038 0.000 1.191 73 I CB 1.375 39.310 38.000 -0.108 0.000 1.343 73 I HN 0.453 nan 8.210 nan 0.000 0.458 74 D N 4.938 125.368 120.400 0.050 0.000 2.508 74 D HA 0.015 4.656 4.640 0.001 0.000 0.224 74 D C 1.446 177.795 176.300 0.082 0.000 1.171 74 D CA -0.072 53.989 54.000 0.101 0.000 1.006 74 D CB 0.635 41.509 40.800 0.123 0.000 1.073 74 D HN 0.674 nan 8.370 nan 0.000 0.513 75 T N 0.229 114.840 114.554 0.094 0.000 2.857 75 T HA -0.146 4.205 4.350 0.001 0.000 0.266 75 T C 1.818 176.686 174.700 0.280 0.000 1.048 75 T CA 0.736 62.916 62.100 0.132 0.000 1.139 75 T CB -0.023 68.949 68.868 0.173 0.000 0.874 75 T HN 0.272 nan 8.240 nan 0.000 0.455 76 K N 1.074 121.625 120.400 0.252 0.000 2.009 76 K HA -0.111 4.210 4.320 0.001 0.000 0.210 76 K C 2.638 179.361 176.600 0.204 0.000 1.049 76 K CA 1.649 58.083 56.287 0.244 0.000 0.929 76 K CB -0.400 32.186 32.500 0.143 0.000 0.714 76 K HN 0.325 nan 8.250 nan 0.000 0.440 77 S N -0.054 115.735 115.700 0.147 0.000 2.370 77 S HA -0.191 4.279 4.470 0.001 0.000 0.226 77 S C 1.594 176.242 174.600 0.079 0.000 1.033 77 S CA 1.410 59.672 58.200 0.104 0.000 1.011 77 S CB -0.484 62.769 63.200 0.088 0.000 0.852 77 S HN 0.420 nan 8.310 nan 0.000 0.457 78 Y N 0.715 120.977 120.300 -0.064 0.000 2.097 78 Y HA -0.217 4.333 4.550 0.001 0.000 0.282 78 Y C 1.870 177.647 175.900 -0.205 0.000 1.152 78 Y CA 1.491 59.465 58.100 -0.210 0.000 1.136 78 Y CB -0.556 37.663 38.460 -0.401 0.000 0.975 78 Y HN 0.301 nan 8.280 nan 0.000 0.498 79 W N 0.590 121.919 121.300 0.047 0.000 2.418 79 W HA -0.070 4.590 4.660 0.001 0.000 0.292 79 W C 2.431 178.918 176.519 -0.053 0.000 1.213 79 W CA 1.072 58.404 57.345 -0.021 0.000 1.283 79 W CB -0.160 29.364 29.460 0.106 0.000 1.119 79 W HN -0.119 nan 8.180 nan 0.000 0.542 80 K N 0.175 120.689 120.400 0.190 0.000 2.097 80 K HA -0.110 4.210 4.320 0.001 0.000 0.206 80 K C 2.104 178.724 176.600 0.033 0.000 1.049 80 K CA 1.353 57.704 56.287 0.106 0.000 0.933 80 K CB -0.480 32.073 32.500 0.089 0.000 0.717 80 K HN 0.073 nan 8.250 nan 0.000 0.442 81 A N 0.374 123.176 122.820 -0.030 0.000 2.248 81 A HA -0.056 4.265 4.320 0.001 0.000 0.210 81 A C 1.430 178.957 177.584 -0.094 0.000 1.174 81 A CA 1.004 52.999 52.037 -0.069 0.000 0.750 81 A CB -0.021 18.915 19.000 -0.107 0.000 0.780 81 A HN 0.102 nan 8.150 nan 0.000 0.478 82 L N -2.104 119.072 121.223 -0.077 0.000 2.766 82 L HA 0.348 4.689 4.340 0.001 0.000 0.242 82 L C 1.524 178.419 176.870 0.041 0.000 1.136 82 L CA 0.923 55.736 54.840 -0.044 0.000 0.933 82 L CB 0.078 42.098 42.059 -0.064 0.000 1.241 82 L HN 0.543 nan 8.230 nan 0.000 0.522 83 G N 0.286 109.117 108.800 0.052 0.000 2.141 83 G HA2 -0.255 3.705 3.960 0.001 0.000 0.242 83 G HA3 -0.255 3.705 3.960 0.001 0.000 0.242 83 G C 0.229 175.181 174.900 0.087 0.000 0.982 83 G CA 0.176 45.312 45.100 0.061 0.000 0.662 83 G HN 0.253 nan 8.290 nan 0.000 0.527 84 I N 1.648 122.300 120.570 0.136 0.000 2.378 84 I HA 0.433 4.604 4.170 0.001 0.000 0.291 84 I C 0.189 176.385 176.117 0.132 0.000 0.992 84 I CA -0.779 60.601 61.300 0.134 0.000 1.154 84 I CB 2.127 40.224 38.000 0.161 0.000 1.315 84 I HN 0.070 nan 8.210 nan 0.000 0.448 85 S N 7.785 123.536 115.700 0.085 0.000 2.399 85 S HA 0.367 4.837 4.470 0.001 0.000 0.301 85 S C -2.103 172.505 174.600 0.014 0.000 1.093 85 S CA -1.059 57.179 58.200 0.062 0.000 1.077 85 S CB -0.006 63.224 63.200 0.049 0.000 0.980 85 S HN 0.437 nan 8.310 nan 0.000 0.494 86 P HA 0.289 nan 4.420 nan 0.000 0.278 86 P C 0.506 177.632 177.300 -0.291 0.000 1.266 86 P CA -0.788 62.200 63.100 -0.185 0.000 0.807 86 P CB 0.760 32.422 31.700 -0.065 0.000 1.094 87 F N 0.758 120.242 119.950 -0.776 0.000 2.098 87 F HA -0.043 4.485 4.527 0.001 0.000 0.294 87 F C 1.056 176.576 175.800 -0.467 0.000 1.107 87 F CA 1.145 58.659 58.000 -0.811 0.000 1.234 87 F CB -0.802 37.475 39.000 -1.204 0.000 1.002 87 F HN 0.307 nan 8.300 nan 0.000 0.472 88 H N 0.323 119.337 119.070 -0.094 0.000 2.551 88 H HA 0.139 4.696 4.556 0.001 0.000 0.358 88 H C 1.243 176.480 175.328 -0.150 0.000 1.151 88 H CA -0.055 55.919 56.048 -0.124 0.000 1.374 88 H CB 0.567 30.421 29.762 0.153 0.000 1.473 88 H HN 0.071 nan 8.280 nan 0.000 0.574 89 E N 1.004 121.124 120.200 -0.132 0.000 2.112 89 E HA -0.031 4.320 4.350 0.001 0.000 0.190 89 E C -0.039 176.506 176.600 -0.092 0.000 0.979 89 E CA 1.040 57.327 56.400 -0.188 0.000 0.814 89 E CB 0.126 29.613 29.700 -0.356 0.000 0.762 89 E HN 0.804 nan 8.360 nan 0.000 0.460 90 H N -3.033 116.076 119.070 0.065 0.000 2.849 90 H HA 0.649 5.205 4.556 0.001 0.000 0.271 90 H C -1.431 173.827 175.328 -0.116 0.000 1.461 90 H CA -0.734 55.311 56.048 -0.005 0.000 1.146 90 H CB 0.625 30.380 29.762 -0.011 0.000 1.834 90 H HN -0.026 nan 8.280 nan 0.000 0.555 91 A N 0.585 123.391 122.820 -0.022 0.000 2.343 91 A HA 0.712 5.032 4.320 0.001 0.000 0.316 91 A C -1.235 176.309 177.584 -0.066 0.000 1.104 91 A CA -0.811 51.004 52.037 -0.369 0.000 0.768 91 A CB 0.924 19.369 19.000 -0.925 0.000 1.213 91 A HN 0.633 nan 8.150 nan 0.000 0.456 92 E N 1.029 121.251 120.200 0.038 0.000 2.234 92 E HA 0.597 4.947 4.350 0.001 0.000 0.266 92 E C -1.137 175.505 176.600 0.070 0.000 0.877 92 E CA -0.867 55.551 56.400 0.030 0.000 0.758 92 E CB 1.693 31.412 29.700 0.032 0.000 1.170 92 E HN 0.217 nan 8.360 nan 0.000 0.415 93 V N 2.548 122.507 119.914 0.075 0.000 2.444 93 V HA 0.486 4.607 4.120 0.001 0.000 0.294 93 V C -0.694 175.538 176.094 0.230 0.000 1.022 93 V CA -0.879 61.511 62.300 0.150 0.000 0.850 93 V CB 1.699 33.600 31.823 0.129 0.000 0.992 93 V HN 0.585 nan 8.190 nan 0.000 0.426 94 V N 6.581 126.636 119.914 0.235 0.000 2.448 94 V HA 0.735 4.855 4.120 0.001 0.000 0.295 94 V C -0.547 175.756 176.094 0.348 0.000 1.025 94 V CA -0.512 61.913 62.300 0.209 0.000 0.859 94 V CB 1.288 33.192 31.823 0.134 0.000 0.988 94 V HN 0.824 nan 8.190 nan 0.000 0.431 95 F N 0.981 120.991 119.950 0.099 0.000 2.668 95 F HA 0.761 5.289 4.527 0.001 0.000 0.309 95 F C -0.427 175.427 175.800 0.091 0.000 1.117 95 F CA -0.991 57.055 58.000 0.077 0.000 0.951 95 F CB 1.243 40.260 39.000 0.029 0.000 1.323 95 F HN 0.244 nan 8.300 nan 0.000 0.451 96 T N 1.912 116.543 114.554 0.127 0.000 2.845 96 T HA 0.760 5.111 4.350 0.001 0.000 0.288 96 T C -0.275 174.473 174.700 0.081 0.000 0.980 96 T CA -0.015 62.104 62.100 0.031 0.000 1.071 96 T CB 1.127 70.032 68.868 0.060 0.000 0.941 96 T HN 0.953 nan 8.240 nan 0.000 0.487 97 A N 3.016 125.802 122.820 -0.057 0.000 2.413 97 A HA 0.701 5.022 4.320 0.001 0.000 0.307 97 A C 0.437 177.960 177.584 -0.101 0.000 1.087 97 A CA -0.909 51.044 52.037 -0.141 0.000 0.750 97 A CB 0.633 19.264 19.000 -0.616 0.000 1.296 97 A HN 0.809 nan 8.150 nan 0.000 0.423 98 N N 0.644 119.373 118.700 0.049 0.000 2.708 98 N HA -0.202 4.538 4.740 0.001 0.000 0.251 98 N C 0.507 176.022 175.510 0.009 0.000 1.123 98 N CA 1.360 54.414 53.050 0.008 0.000 0.739 98 N CB -0.903 37.484 38.487 -0.167 0.000 1.113 98 N HN 0.932 nan 8.380 nan 0.000 0.561 99 D N -0.635 119.789 120.400 0.039 0.000 2.183 99 D HA -0.051 4.590 4.640 0.001 0.000 0.203 99 D C 0.324 176.640 176.300 0.027 0.000 0.969 99 D CA 0.813 54.828 54.000 0.025 0.000 0.842 99 D CB -0.242 40.577 40.800 0.032 0.000 0.957 99 D HN 0.186 nan 8.370 nan 0.000 0.484 100 S N 0.142 115.865 115.700 0.039 0.000 2.484 100 S HA 0.564 5.035 4.470 0.001 0.000 0.242 100 S C 0.530 175.145 174.600 0.024 0.000 1.158 100 S CA -0.204 58.013 58.200 0.028 0.000 1.162 100 S CB 0.591 63.810 63.200 0.031 0.000 0.850 100 S HN 0.762 nan 8.310 nan 0.000 0.477 101 G N 2.924 111.737 108.800 0.021 0.000 2.707 101 G HA2 -0.099 3.862 3.960 0.001 0.000 0.686 101 G HA3 -0.099 3.862 3.960 0.001 0.000 0.686 101 G C -3.388 171.529 174.900 0.027 0.000 1.315 101 G CA -1.320 43.791 45.100 0.019 0.000 0.832 101 G HN 0.181 nan 8.290 nan 0.000 0.573 102 P HA 0.391 nan 4.420 nan 0.000 0.271 102 P C -0.359 176.963 177.300 0.037 0.000 1.216 102 P CA 0.170 63.303 63.100 0.054 0.000 0.771 102 P CB 0.912 32.650 31.700 0.064 0.000 0.864 103 R N 2.420 122.951 120.500 0.052 0.000 2.855 103 R HA 0.501 4.842 4.340 0.001 0.000 0.266 103 R C 0.167 176.398 176.300 -0.115 0.000 1.034 103 R CA -1.040 54.977 56.100 -0.138 0.000 0.944 103 R CB 1.800 31.847 30.300 -0.422 0.000 1.219 103 R HN 0.503 nan 8.270 nan 0.000 0.474 104 R N 0.957 121.308 120.500 -0.249 0.000 2.338 104 R HA 0.438 4.779 4.340 0.001 0.000 0.317 104 R C -0.913 175.201 176.300 -0.311 0.000 0.968 104 R CA -0.480 55.550 56.100 -0.117 0.000 0.849 104 R CB 1.187 31.445 30.300 -0.071 0.000 1.128 104 R HN 0.436 nan 8.270 nan 0.000 0.448 105 Y N 0.342 120.654 120.300 0.021 0.000 2.364 105 Y HA 0.325 4.875 4.550 0.001 0.000 0.340 105 Y C 0.223 176.057 175.900 -0.110 0.000 0.975 105 Y CA -0.652 57.419 58.100 -0.049 0.000 1.089 105 Y CB 2.564 41.004 38.460 -0.034 0.000 1.192 105 Y HN 0.392 nan 8.280 nan 0.000 0.454 106 T N 5.220 119.775 114.554 0.001 0.000 2.815 106 T HA 0.487 4.837 4.350 0.001 0.000 0.289 106 T C -0.653 174.001 174.700 -0.075 0.000 1.000 106 T CA -0.532 61.534 62.100 -0.057 0.000 0.958 106 T CB 0.370 69.198 68.868 -0.067 0.000 0.944 106 T HN 0.267 nan 8.240 nan 0.000 0.442 107 I N 3.362 123.873 120.570 -0.098 0.000 2.312 107 I HA 0.596 4.767 4.170 0.001 0.000 0.290 107 I C 0.417 176.487 176.117 -0.079 0.000 1.008 107 I CA -0.882 60.352 61.300 -0.110 0.000 1.226 107 I CB 0.674 38.601 38.000 -0.122 0.000 1.371 107 I HN 0.641 nan 8.210 nan 0.000 0.468 108 A N 5.569 128.354 122.820 -0.058 0.000 2.337 108 A HA 0.934 5.255 4.320 0.001 0.000 0.329 108 A C -0.427 177.144 177.584 -0.021 0.000 1.146 108 A CA -0.509 51.503 52.037 -0.042 0.000 0.800 108 A CB 1.535 20.518 19.000 -0.029 0.000 1.220 108 A HN 0.819 nan 8.150 nan 0.000 0.472 109 A N 1.280 124.086 122.820 -0.024 0.000 2.422 109 A HA 0.681 5.002 4.320 0.001 0.000 0.302 109 A C -1.441 176.152 177.584 0.016 0.000 1.041 109 A CA -0.417 51.621 52.037 0.003 0.000 0.708 109 A CB 1.271 20.242 19.000 -0.048 0.000 1.257 109 A HN 1.568 nan 8.150 nan 0.000 0.414 110 L N 3.091 124.361 121.223 0.077 0.000 2.325 110 L HA 0.686 5.026 4.340 0.001 0.000 0.281 110 L C -1.237 175.738 176.870 0.175 0.000 1.004 110 L CA -0.295 54.602 54.840 0.095 0.000 0.823 110 L CB 0.971 43.085 42.059 0.092 0.000 1.236 110 L HN 0.612 nan 8.230 nan 0.000 0.415 111 L N 4.269 125.612 121.223 0.200 0.000 2.317 111 L HA 0.718 5.059 4.340 0.001 0.000 0.281 111 L C -0.027 177.202 176.870 0.597 0.000 1.024 111 L CA -0.387 54.689 54.840 0.394 0.000 0.810 111 L CB 1.667 43.932 42.059 0.343 0.000 1.240 111 L HN 0.613 nan 8.230 nan 0.000 0.427 112 S N 1.705 117.710 115.700 0.509 0.000 2.595 112 S HA 0.434 4.904 4.470 0.001 0.000 0.281 112 S C -2.075 172.424 174.600 -0.167 0.000 1.117 112 S CA -0.936 57.387 58.200 0.204 0.000 0.873 112 S CB 2.471 65.750 63.200 0.131 0.000 1.108 112 S HN 0.357 nan 8.310 nan 0.000 0.477 113 P HA -0.074 nan 4.420 nan 0.000 0.216 113 P C 0.019 177.209 177.300 -0.183 0.000 1.150 113 P CA 1.412 64.053 63.100 -0.765 0.000 0.843 113 P CB 0.063 31.463 31.700 -0.500 0.000 0.787 114 Y N -1.918 118.305 120.300 -0.128 0.000 2.696 114 Y HA 0.494 5.045 4.550 0.001 0.000 0.260 114 Y C 0.589 176.524 175.900 0.057 0.000 1.165 114 Y CA -0.120 57.940 58.100 -0.067 0.000 1.189 114 Y CB 0.560 38.907 38.460 -0.189 0.000 1.180 114 Y HN -0.180 nan 8.280 nan 0.000 0.538 115 S N 0.062 115.951 115.700 0.315 0.000 2.552 115 S HA 0.636 5.106 4.470 0.001 0.000 0.272 115 S C -2.044 172.744 174.600 0.313 0.000 1.150 115 S CA -0.531 57.826 58.200 0.262 0.000 0.849 115 S CB 0.774 64.041 63.200 0.113 0.000 1.113 115 S HN 0.188 nan 8.310 nan 0.000 0.458 116 Y N -0.410 119.947 120.300 0.095 0.000 2.552 116 Y HA 0.834 5.385 4.550 0.001 0.000 0.337 116 Y C -1.002 174.914 175.900 0.027 0.000 1.094 116 Y CA -0.851 57.281 58.100 0.054 0.000 1.028 116 Y CB 0.986 39.448 38.460 0.003 0.000 1.321 116 Y HN 0.444 nan 8.280 nan 0.000 0.456 117 S N 1.425 117.269 115.700 0.239 0.000 2.536 117 S HA 0.771 5.242 4.470 0.001 0.000 0.298 117 S C -1.048 173.662 174.600 0.183 0.000 1.083 117 S CA -0.776 57.504 58.200 0.133 0.000 0.995 117 S CB 1.943 65.189 63.200 0.077 0.000 1.058 117 S HN 0.844 nan 8.310 nan 0.000 0.488 118 T N 1.076 115.712 114.554 0.137 0.000 2.912 118 T HA 0.697 5.047 4.350 0.001 0.000 0.299 118 T C -1.041 173.688 174.700 0.048 0.000 1.052 118 T CA -0.272 61.887 62.100 0.099 0.000 0.996 118 T CB 1.779 70.726 68.868 0.131 0.000 1.070 118 T HN 0.567 nan 8.240 nan 0.000 0.465 119 T N 1.817 116.380 114.554 0.016 0.000 2.883 119 T HA 0.816 5.167 4.350 0.001 0.000 0.296 119 T C -1.513 173.168 174.700 -0.032 0.000 1.117 119 T CA -0.296 61.803 62.100 -0.002 0.000 1.006 119 T CB 1.397 70.265 68.868 0.000 0.000 1.191 119 T HN 0.969 nan 8.240 nan 0.000 0.508 120 A N 1.954 124.750 122.820 -0.039 0.000 2.386 120 A HA 0.787 5.108 4.320 0.001 0.000 0.311 120 A C -1.242 176.316 177.584 -0.042 0.000 1.068 120 A CA -0.548 51.451 52.037 -0.064 0.000 0.743 120 A CB 1.600 20.541 19.000 -0.098 0.000 1.258 120 A HN 0.703 nan 8.150 nan 0.000 0.429 121 V N 2.749 122.633 119.914 -0.049 0.000 2.407 121 V HA 0.423 4.543 4.120 0.001 0.000 0.291 121 V C -0.540 175.501 176.094 -0.088 0.000 1.018 121 V CA -0.491 61.776 62.300 -0.055 0.000 0.842 121 V CB 1.344 33.137 31.823 -0.050 0.000 0.996 121 V HN 0.640 nan 8.190 nan 0.000 0.426 122 V N 4.054 123.898 119.914 -0.116 0.000 2.357 122 V HA 0.524 4.644 4.120 0.001 0.000 0.284 122 V C 0.311 176.287 176.094 -0.197 0.000 1.018 122 V CA -0.170 61.984 62.300 -0.244 0.000 0.841 122 V CB 1.666 33.347 31.823 -0.237 0.000 0.991 122 V HN 0.883 nan 8.190 nan 0.000 0.437 123 T N 3.951 118.372 114.554 -0.221 0.000 2.918 123 T HA 0.367 4.718 4.350 0.001 0.000 0.286 123 T C -0.243 174.371 174.700 -0.143 0.000 1.026 123 T CA -0.498 61.517 62.100 -0.141 0.000 1.031 123 T CB 1.389 70.196 68.868 -0.100 0.000 1.046 123 T HN 0.713 nan 8.240 nan 0.000 0.479 124 N N 3.063 121.709 118.700 -0.089 0.000 2.457 124 N HA 0.362 5.103 4.740 0.001 0.000 0.250 124 N C -2.297 173.188 175.510 -0.042 0.000 0.982 124 N CA -1.662 51.348 53.050 -0.065 0.000 0.941 124 N CB 0.805 39.264 38.487 -0.046 0.000 1.120 124 N HN 0.317 nan 8.380 nan 0.000 0.505 125 P HA 0.006 nan 4.420 nan 0.000 0.265 125 P C -1.217 176.078 177.300 -0.008 0.000 1.187 125 P CA 0.323 63.414 63.100 -0.014 0.000 0.766 125 P CB 0.685 32.386 31.700 0.002 0.000 0.820 126 K N 2.164 122.561 120.400 -0.005 0.000 2.652 126 K HA 0.329 4.650 4.320 0.001 0.000 0.249 126 K C -0.948 175.652 176.600 0.000 0.000 0.986 126 K CA -0.416 55.870 56.287 -0.003 0.000 0.867 126 K CB 1.506 34.002 32.500 -0.006 0.000 1.201 126 K HN 0.464 nan 8.250 nan 0.000 0.450 127 E N 0.000 120.202 120.200 0.003 0.000 2.725 127 E HA 0.000 4.351 4.350 0.001 0.000 0.291 127 E CA 0.000 56.403 56.400 0.005 0.000 0.976 127 E CB 0.000 29.704 29.700 0.007 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440