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 3nw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 D N 2.428 122.810 120.400 -0.030 0.000 2.462 2 D HA 0.173 4.814 4.640 0.000 0.000 0.249 2 D C -1.786 174.497 176.300 -0.029 0.000 1.117 2 D CA -1.320 52.659 54.000 -0.035 0.000 0.900 2 D CB 1.648 42.416 40.800 -0.053 0.000 1.039 2 D HN -0.022 nan 8.370 nan 0.000 0.516 3 P HA -0.113 nan 4.420 nan 0.000 0.214 3 P C -1.633 175.660 177.300 -0.012 0.000 1.164 3 P CA 1.055 64.147 63.100 -0.013 0.000 0.942 3 P CB -1.422 30.272 31.700 -0.011 0.000 0.791 4 P HA 0.261 nan 4.420 nan 0.000 0.271 4 P C -0.422 176.871 177.300 -0.012 0.000 1.220 4 P CA -0.004 63.089 63.100 -0.012 0.000 0.768 4 P CB 0.695 32.386 31.700 -0.016 0.000 0.848 5 A N 2.431 125.251 122.820 -0.000 0.000 2.327 5 A HA 0.409 4.730 4.320 0.000 0.000 0.255 5 A C 0.073 177.660 177.584 0.006 0.000 1.099 5 A CA -0.264 51.779 52.037 0.011 0.000 0.801 5 A CB 0.038 19.054 19.000 0.026 0.000 1.062 5 A HN 0.754 nan 8.150 nan 0.000 0.496 6 c N -0.915 117.700 118.600 0.024 0.000 2.994 6 c HA 0.771 5.341 4.570 0.000 0.000 0.304 6 c C 0.872 174.974 174.090 0.020 0.000 1.273 6 c CA 0.721 57.057 56.329 0.011 0.000 1.537 6 c CB 0.611 43.114 42.510 -0.012 0.000 2.001 6 c HN 2.464 nan 8.230 nan 0.000 0.471 7 G N 2.969 111.764 108.800 -0.008 0.000 2.668 7 G HA2 -0.129 3.832 3.960 0.000 0.000 0.266 7 G HA3 -0.129 3.832 3.960 0.000 0.000 0.266 7 G C -0.206 174.682 174.900 -0.020 0.000 1.328 7 G CA 0.143 45.228 45.100 -0.024 0.000 0.911 7 G HN 1.387 nan 8.290 nan 0.000 0.567 8 S N 0.196 115.870 115.700 -0.043 0.000 2.269 8 S HA 0.515 4.985 4.470 0.000 0.000 0.194 8 S C 0.331 174.885 174.600 -0.076 0.000 1.547 8 S CA -0.362 57.809 58.200 -0.048 0.000 1.186 8 S CB 0.132 63.300 63.200 -0.053 0.000 1.069 8 S HN 0.571 nan 8.310 nan 0.000 0.473 9 I N 2.081 122.626 120.570 -0.042 0.000 2.385 9 I HA 0.317 4.488 4.170 0.000 0.000 0.294 9 I C -0.068 176.025 176.117 -0.039 0.000 0.988 9 I CA -0.851 60.424 61.300 -0.041 0.000 1.265 9 I CB 1.523 39.562 38.000 0.064 0.000 1.388 9 I HN 0.119 nan 8.210 nan 0.000 0.480 10 V N 8.792 128.628 119.914 -0.131 0.000 2.405 10 V HA 0.162 4.283 4.120 0.000 0.000 0.264 10 V C -1.717 174.481 176.094 0.174 0.000 1.048 10 V CA -1.318 60.949 62.300 -0.054 0.000 0.966 10 V CB 0.269 31.934 31.823 -0.263 0.000 1.015 10 V HN 0.609 nan 8.190 nan 0.000 0.477 11 P HA 0.225 nan 4.420 nan 0.000 0.275 11 P C 0.607 178.007 177.300 0.167 0.000 1.266 11 P CA -0.381 62.823 63.100 0.173 0.000 0.793 11 P CB 1.136 32.887 31.700 0.085 0.000 1.074 12 R N 0.257 120.753 120.500 -0.006 0.000 2.088 12 R HA -0.131 4.209 4.340 0.000 0.000 0.232 12 R C 2.265 178.270 176.300 -0.492 0.000 1.136 12 R CA 1.389 57.215 56.100 -0.457 0.000 0.926 12 R CB -0.668 29.438 30.300 -0.324 0.000 0.837 12 R HN 0.388 nan 8.270 nan 0.000 0.429 13 R N 1.104 121.464 120.500 -0.233 0.000 2.226 13 R HA -0.194 4.146 4.340 0.000 0.000 0.246 13 R C 1.822 178.058 176.300 -0.107 0.000 1.161 13 R CA 1.326 57.329 56.100 -0.161 0.000 0.997 13 R CB -0.454 29.798 30.300 -0.081 0.000 0.870 13 R HN 0.559 nan 8.270 nan 0.000 0.465 14 E N 0.112 120.282 120.200 -0.050 0.000 2.250 14 E HA -0.058 4.292 4.350 0.000 0.000 0.192 14 E C 1.017 177.722 176.600 0.175 0.000 0.986 14 E CA 0.315 56.754 56.400 0.065 0.000 0.849 14 E CB 0.149 29.915 29.700 0.111 0.000 0.797 14 E HN 0.517 nan 8.360 nan 0.000 0.482 15 W N 0.513 121.876 121.300 0.106 0.000 3.194 15 W HA 0.366 5.026 4.660 0.000 0.000 0.408 15 W C -0.637 175.927 176.519 0.076 0.000 1.072 15 W CA -0.536 56.887 57.345 0.129 0.000 1.953 15 W CB -0.400 29.198 29.460 0.229 0.000 1.091 15 W HN -0.094 nan 8.180 nan 0.000 0.699 16 R N 0.877 121.319 120.500 -0.098 0.000 3.333 16 R HA -0.168 4.172 4.340 0.000 0.000 0.256 16 R C 0.426 176.522 176.300 -0.341 0.000 1.010 16 R CA 0.710 56.709 56.100 -0.167 0.000 0.680 16 R CB -2.121 28.172 30.300 -0.012 0.000 1.102 16 R HN 0.277 nan 8.270 nan 0.000 0.440 17 A N 0.980 123.291 122.820 -0.849 0.000 2.425 17 A HA 0.369 4.690 4.320 0.000 0.000 0.249 17 A C 0.868 178.207 177.584 -0.408 0.000 1.084 17 A CA -0.345 51.100 52.037 -0.988 0.000 0.781 17 A CB 0.392 18.373 19.000 -1.699 0.000 1.019 17 A HN 0.345 nan 8.150 nan 0.000 0.490 18 L N 1.461 122.559 121.223 -0.209 0.000 2.467 18 L HA 0.286 4.626 4.340 0.000 0.000 0.270 18 L C 1.259 178.068 176.870 -0.101 0.000 1.205 18 L CA -0.187 54.594 54.840 -0.098 0.000 0.828 18 L CB 0.399 42.446 42.059 -0.019 0.000 1.101 18 L HN 0.868 nan 8.230 nan 0.000 0.479 19 A N 2.097 124.875 122.820 -0.068 0.000 2.448 19 A HA 0.244 4.564 4.320 0.000 0.000 0.239 19 A C 0.208 177.779 177.584 -0.022 0.000 1.080 19 A CA -0.030 51.975 52.037 -0.053 0.000 0.779 19 A CB 0.436 19.414 19.000 -0.037 0.000 1.026 19 A HN 0.631 nan 8.150 nan 0.000 0.499 20 S N -0.309 115.382 115.700 -0.014 0.000 2.508 20 S HA 0.386 4.857 4.470 0.000 0.000 0.284 20 S C 0.053 174.658 174.600 0.009 0.000 1.192 20 S CA -0.525 57.681 58.200 0.010 0.000 1.070 20 S CB 0.544 63.751 63.200 0.011 0.000 1.004 20 S HN 0.571 nan 8.310 nan 0.000 0.493 21 E N 2.728 122.939 120.200 0.019 0.000 2.585 21 E HA 0.207 4.557 4.350 0.000 0.000 0.206 21 E C -0.636 175.971 176.600 0.012 0.000 1.007 21 E CA -0.072 56.336 56.400 0.015 0.000 1.028 21 E CB 0.030 29.741 29.700 0.020 0.000 1.087 21 E HN 0.514 nan 8.360 nan 0.000 0.455 22 c N 0.644 119.250 118.600 0.010 0.000 2.365 22 c HA 0.444 5.014 4.570 0.000 0.000 0.351 22 c C 1.550 175.639 174.090 -0.002 0.000 1.240 22 c CA -0.629 55.700 56.329 -0.001 0.000 2.062 22 c CB 1.016 43.524 42.510 -0.004 0.000 2.387 22 c HN 0.337 nan 8.230 nan 0.000 0.537 23 R N 0.461 120.957 120.500 -0.007 0.000 2.573 23 R HA 0.145 4.485 4.340 0.000 0.000 0.224 23 R C 0.083 176.381 176.300 -0.003 0.000 0.904 23 R CA -0.072 56.027 56.100 -0.003 0.000 0.995 23 R CB -0.232 30.067 30.300 -0.002 0.000 1.430 23 R HN 0.729 nan 8.270 nan 0.000 0.631 24 E N 2.255 122.448 120.200 -0.012 0.000 2.406 24 E HA 0.030 4.380 4.350 0.000 0.000 0.258 24 E C -0.204 176.396 176.600 -0.000 0.000 1.043 24 E CA 0.344 56.737 56.400 -0.012 0.000 0.929 24 E CB 0.531 30.214 29.700 -0.028 0.000 0.969 24 E HN -0.036 nan 8.360 nan 0.000 0.462 25 R N 2.667 123.174 120.500 0.011 0.000 2.546 25 R HA 0.462 4.802 4.340 0.000 0.000 0.266 25 R C -0.237 176.087 176.300 0.039 0.000 1.086 25 R CA -0.687 55.430 56.100 0.029 0.000 1.160 25 R CB 0.779 31.099 30.300 0.033 0.000 1.138 25 R HN 0.417 nan 8.270 nan 0.000 0.567 26 L N 0.461 121.722 121.223 0.063 0.000 2.325 26 L HA 0.320 4.661 4.340 0.000 0.000 0.278 26 L C -0.162 176.753 176.870 0.075 0.000 1.023 26 L CA -0.595 54.293 54.840 0.080 0.000 0.811 26 L CB 2.183 44.316 42.059 0.122 0.000 1.249 26 L HN 0.595 nan 8.230 nan 0.000 0.431 27 T N 3.132 117.727 114.554 0.067 0.000 2.779 27 T HA 0.279 4.629 4.350 0.000 0.000 0.296 27 T C 0.139 174.878 174.700 0.064 0.000 0.938 27 T CA -0.282 61.851 62.100 0.055 0.000 1.119 27 T CB 0.164 69.059 68.868 0.045 0.000 0.891 27 T HN 0.409 nan 8.240 nan 0.000 0.526 28 R N 3.848 124.379 120.500 0.051 0.000 2.404 28 R HA 0.428 4.768 4.340 0.000 0.000 0.291 28 R C -1.992 174.321 176.300 0.022 0.000 1.025 28 R CA -1.575 54.548 56.100 0.040 0.000 0.991 28 R CB 0.517 30.832 30.300 0.024 0.000 1.053 28 R HN 0.466 nan 8.270 nan 0.000 0.479 29 P HA 0.150 nan 4.420 nan 0.000 0.288 29 P C -0.626 176.700 177.300 0.043 0.000 1.267 29 P CA -0.433 62.672 63.100 0.010 0.000 0.815 29 P CB 1.209 32.903 31.700 -0.010 0.000 0.989 30 V N 3.898 123.855 119.914 0.072 0.000 2.649 30 V HA 0.166 4.286 4.120 0.000 0.000 0.292 30 V C 2.123 178.272 176.094 0.091 0.000 1.055 30 V CA -0.070 62.303 62.300 0.122 0.000 1.023 30 V CB 1.044 32.986 31.823 0.197 0.000 0.992 30 V HN 0.682 nan 8.190 nan 0.000 0.480 31 R N 2.249 122.783 120.500 0.058 0.000 2.156 31 R HA 0.117 4.458 4.340 0.000 0.000 0.207 31 R C -0.297 175.862 176.300 -0.235 0.000 1.040 31 R CA 0.478 56.486 56.100 -0.154 0.000 1.013 31 R CB 0.244 30.310 30.300 -0.390 0.000 0.931 31 R HN 0.668 nan 8.270 nan 0.000 0.465 32 Y N -0.763 119.715 120.300 0.297 0.000 2.528 32 Y HA 0.519 5.069 4.550 -0.000 0.000 0.335 32 Y C -0.525 175.558 175.900 0.305 0.000 1.093 32 Y CA -1.088 57.213 58.100 0.333 0.000 1.134 32 Y CB 2.160 40.873 38.460 0.423 0.000 1.253 32 Y HN -0.360 nan 8.280 nan 0.000 0.478 33 V N 2.455 122.642 119.914 0.455 0.000 2.569 33 V HA 0.431 4.551 4.120 0.000 0.000 0.301 33 V C -1.095 175.155 176.094 0.260 0.000 1.044 33 V CA -0.881 61.614 62.300 0.325 0.000 0.874 33 V CB 1.695 33.705 31.823 0.311 0.000 1.002 33 V HN 0.523 nan 8.190 nan 0.000 0.424 34 V N 5.357 125.367 119.914 0.161 0.000 2.384 34 V HA 0.453 4.573 4.120 0.000 0.000 0.287 34 V C -0.059 176.071 176.094 0.059 0.000 1.020 34 V CA -0.689 61.661 62.300 0.084 0.000 0.850 34 V CB 1.872 33.716 31.823 0.035 0.000 0.987 34 V HN 0.605 nan 8.190 nan 0.000 0.436 35 V N 5.164 125.146 119.914 0.112 0.000 2.432 35 V HA 0.601 4.721 4.120 0.000 0.000 0.275 35 V C 0.461 176.644 176.094 0.149 0.000 1.043 35 V CA 0.075 62.457 62.300 0.138 0.000 0.925 35 V CB 1.406 33.298 31.823 0.116 0.000 0.985 35 V HN 1.070 nan 8.190 nan 0.000 0.466 36 S N 3.796 119.594 115.700 0.163 0.000 2.704 36 S HA 0.781 5.251 4.470 0.000 0.000 0.296 36 S C -0.979 173.822 174.600 0.336 0.000 1.138 36 S CA -0.818 57.541 58.200 0.265 0.000 0.875 36 S CB 2.350 65.687 63.200 0.228 0.000 1.151 36 S HN 0.944 nan 8.310 nan 0.000 0.500 37 H N -1.163 118.042 119.070 0.224 0.000 2.690 37 H HA 0.526 5.082 4.556 0.000 0.000 0.368 37 H C 0.830 176.268 175.328 0.183 0.000 1.150 37 H CA -0.157 56.038 56.048 0.245 0.000 1.174 37 H CB 0.771 30.742 29.762 0.348 0.000 1.684 37 H HN 0.771 nan 8.280 nan 0.000 0.538 38 T N -0.819 113.742 114.554 0.013 0.000 2.867 38 T HA 0.064 4.415 4.350 0.000 0.000 0.268 38 T C 1.479 176.039 174.700 -0.234 0.000 1.057 38 T CA 1.524 63.611 62.100 -0.022 0.000 1.136 38 T CB -0.597 68.265 68.868 -0.010 0.000 0.874 38 T HN 1.474 nan 8.240 nan 0.000 0.466 39 A N 0.200 122.708 122.820 -0.520 0.000 2.952 39 A HA 0.029 4.349 4.320 0.000 0.000 0.252 39 A C 1.030 178.459 177.584 -0.259 0.000 1.323 39 A CA 1.305 53.018 52.037 -0.540 0.000 0.957 39 A CB -2.234 16.448 19.000 -0.529 0.000 1.130 39 A HN 1.224 nan 8.150 nan 0.000 0.799 40 G N -0.973 107.706 108.800 -0.201 0.000 2.849 40 G HA2 0.585 4.545 3.960 0.000 0.000 0.174 40 G HA3 0.585 4.545 3.960 0.000 0.000 0.174 40 G C 0.203 175.016 174.900 -0.144 0.000 1.370 40 G CA 0.397 45.397 45.100 -0.167 0.000 1.040 40 G HN 0.877 nan 8.290 nan 0.000 0.582 41 S N -0.034 115.584 115.700 -0.136 0.000 2.584 41 S HA 0.415 4.885 4.470 0.000 0.000 0.273 41 S C -0.115 174.433 174.600 -0.087 0.000 1.311 41 S CA -0.403 57.709 58.200 -0.146 0.000 1.034 41 S CB 0.745 63.845 63.200 -0.168 0.000 0.939 41 S HN 0.770 nan 8.310 nan 0.000 0.513 42 H N -1.134 117.895 119.070 -0.068 0.000 2.508 42 H HA 0.759 5.316 4.556 0.000 0.000 0.344 42 H C -0.247 175.073 175.328 -0.014 0.000 1.192 42 H CA -1.238 54.799 56.048 -0.019 0.000 1.290 42 H CB 0.447 30.220 29.762 0.018 0.000 1.571 42 H HN 0.703 nan 8.280 nan 0.000 0.555 43 c N 1.591 120.320 118.600 0.215 0.000 2.880 43 c HA 0.487 5.057 4.570 0.000 0.000 0.320 43 c C -0.800 173.392 174.090 0.169 0.000 1.176 43 c CA -0.695 55.705 56.329 0.118 0.000 1.390 43 c CB 1.384 43.898 42.510 0.007 0.000 1.846 43 c HN 1.048 nan 8.230 nan 0.000 0.478 44 D N 0.264 120.750 120.400 0.143 0.000 2.720 44 D HA 0.329 4.969 4.640 0.000 0.000 0.285 44 D C 0.093 176.448 176.300 0.092 0.000 1.359 44 D CA 0.112 54.185 54.000 0.122 0.000 0.818 44 D CB 0.182 41.056 40.800 0.123 0.000 1.108 44 D HN 1.008 nan 8.370 nan 0.000 0.474 45 T N -4.260 110.345 114.554 0.086 0.000 2.956 45 T HA 0.443 4.793 4.350 0.000 0.000 0.312 45 T C -2.449 172.310 174.700 0.098 0.000 1.151 45 T CA -1.752 60.395 62.100 0.078 0.000 1.024 45 T CB 2.443 71.347 68.868 0.060 0.000 1.140 45 T HN -0.413 nan 8.240 nan 0.000 0.473 46 P HA -0.172 nan 4.420 nan 0.000 0.218 46 P C 1.674 179.065 177.300 0.152 0.000 1.154 46 P CA 2.123 65.317 63.100 0.157 0.000 0.872 46 P CB -0.109 31.658 31.700 0.112 0.000 0.790 47 A N -0.482 122.398 122.820 0.100 0.000 1.898 47 A HA -0.158 4.162 4.320 0.000 0.000 0.216 47 A C 2.324 179.941 177.584 0.056 0.000 1.181 47 A CA 2.173 54.260 52.037 0.082 0.000 0.620 47 A CB -1.476 17.560 19.000 0.060 0.000 0.819 47 A HN 0.339 nan 8.150 nan 0.000 0.442 48 S N -1.351 114.372 115.700 0.038 0.000 2.406 48 S HA -0.137 4.333 4.470 0.000 0.000 0.228 48 S C 1.827 176.406 174.600 -0.036 0.000 1.020 48 S CA 1.183 59.386 58.200 0.004 0.000 0.965 48 S CB -1.011 62.191 63.200 0.004 0.000 0.798 48 S HN 0.534 nan 8.310 nan 0.000 0.488 49 c N 1.721 120.302 118.600 -0.032 0.000 2.464 49 c HA 0.425 4.995 4.570 0.000 0.000 0.278 49 c C 3.202 177.064 174.090 -0.381 0.000 1.375 49 c CA 0.261 56.477 56.329 -0.188 0.000 1.761 49 c CB -1.428 41.039 42.510 -0.071 0.000 1.944 49 c HN 0.749 nan 8.230 nan 0.000 0.509 50 A N 0.104 122.878 122.820 -0.076 0.000 1.930 50 A HA -0.223 4.097 4.320 0.000 0.000 0.217 50 A C 2.059 179.652 177.584 0.015 0.000 1.175 50 A CA 2.009 54.081 52.037 0.059 0.000 0.627 50 A CB -0.592 18.560 19.000 0.254 0.000 0.815 50 A HN 0.578 nan 8.150 nan 0.000 0.443 51 Q N -0.555 119.243 119.800 -0.003 0.000 2.020 51 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 51 Q C 2.179 178.144 176.000 -0.059 0.000 0.982 51 Q CA 2.332 58.137 55.803 0.003 0.000 0.838 51 Q CB -0.438 28.297 28.738 -0.005 0.000 0.899 51 Q HN 0.554 nan 8.270 nan 0.000 0.423 52 Q N -0.332 119.383 119.800 -0.143 0.000 2.135 52 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 52 Q C 1.834 177.688 176.000 -0.244 0.000 0.981 52 Q CA 1.920 57.616 55.803 -0.179 0.000 0.856 52 Q CB -0.728 27.890 28.738 -0.200 0.000 0.902 52 Q HN 0.496 nan 8.270 nan 0.000 0.425 53 A N -0.103 122.466 122.820 -0.419 0.000 1.858 53 A HA -0.277 4.043 4.320 0.000 0.000 0.216 53 A C 2.068 179.485 177.584 -0.278 0.000 1.190 53 A CA 1.750 53.401 52.037 -0.643 0.000 0.617 53 A CB -0.761 17.445 19.000 -1.323 0.000 0.827 53 A HN 0.521 nan 8.150 nan 0.000 0.443 54 Q N -0.511 119.327 119.800 0.064 0.000 2.077 54 Q HA -0.249 4.092 4.340 0.000 0.000 0.206 54 Q C 1.959 178.043 176.000 0.139 0.000 0.989 54 Q CA 2.014 58.011 55.803 0.322 0.000 0.853 54 Q CB -0.165 28.730 28.738 0.263 0.000 0.907 54 Q HN 0.679 nan 8.270 nan 0.000 0.418 55 N N -0.636 118.081 118.700 0.029 0.000 2.069 55 N HA -0.152 4.588 4.740 0.000 0.000 0.191 55 N C 1.687 177.188 175.510 -0.014 0.000 1.031 55 N CA 1.513 54.560 53.050 -0.005 0.000 0.852 55 N CB -0.447 38.006 38.487 -0.057 0.000 1.018 55 N HN 0.086 nan 8.380 nan 0.000 0.423 56 V N 1.263 121.140 119.914 -0.061 0.000 2.358 56 V HA -0.226 3.894 4.120 0.000 0.000 0.246 56 V C 2.499 178.532 176.094 -0.101 0.000 1.047 56 V CA 1.690 63.925 62.300 -0.108 0.000 1.035 56 V CB -0.679 31.101 31.823 -0.071 0.000 0.658 56 V HN 0.405 nan 8.190 nan 0.000 0.452 57 Q N 0.397 120.241 119.800 0.074 0.000 2.002 57 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 57 Q C 2.492 178.572 176.000 0.134 0.000 0.988 57 Q CA 2.650 58.581 55.803 0.214 0.000 0.843 57 Q CB -0.437 28.561 28.738 0.433 0.000 0.908 57 Q HN 0.598 nan 8.270 nan 0.000 0.420 58 S N -0.673 115.098 115.700 0.118 0.000 2.380 58 S HA -0.265 4.205 4.470 0.000 0.000 0.229 58 S C 1.871 176.492 174.600 0.034 0.000 1.043 58 S CA 1.568 59.812 58.200 0.074 0.000 1.038 58 S CB -0.735 62.508 63.200 0.073 0.000 0.872 58 S HN 0.687 nan 8.310 nan 0.000 0.456 59 Y N 1.119 121.354 120.300 -0.108 0.000 2.352 59 Y HA -0.022 4.529 4.550 0.000 0.000 0.292 59 Y C 2.020 177.818 175.900 -0.170 0.000 1.136 59 Y CA 1.997 60.002 58.100 -0.158 0.000 1.227 59 Y CB -0.702 37.631 38.460 -0.212 0.000 0.991 59 Y HN 0.566 nan 8.280 nan 0.000 0.545 60 H N -1.995 116.892 119.070 -0.305 0.000 2.403 60 H HA -0.061 4.495 4.556 0.001 0.000 0.298 60 H C 2.106 177.202 175.328 -0.387 0.000 1.059 60 H CA 1.124 56.879 56.048 -0.488 0.000 1.363 60 H CB 0.250 29.967 29.762 -0.075 0.000 1.410 60 H HN 0.206 nan 8.280 nan 0.000 0.528 61 V N 0.815 120.714 119.914 -0.026 0.000 2.278 61 V HA -0.158 3.962 4.120 0.000 0.000 0.238 61 V C 2.341 178.385 176.094 -0.083 0.000 1.039 61 V CA 1.259 63.554 62.300 -0.009 0.000 1.017 61 V CB -0.228 31.627 31.823 0.052 0.000 0.657 61 V HN 0.328 nan 8.190 nan 0.000 0.462 62 R N 0.882 121.340 120.500 -0.069 0.000 2.091 62 R HA -0.120 4.220 4.340 0.000 0.000 0.238 62 R C 1.917 178.143 176.300 -0.123 0.000 1.136 62 R CA 1.597 57.656 56.100 -0.068 0.000 0.959 62 R CB -0.979 29.304 30.300 -0.029 0.000 0.856 62 R HN 0.516 nan 8.270 nan 0.000 0.437 63 N N 0.092 118.658 118.700 -0.222 0.000 2.368 63 N HA 0.066 4.806 4.740 0.000 0.000 0.178 63 N C 1.851 177.117 175.510 -0.405 0.000 1.021 63 N CA 0.612 53.492 53.050 -0.283 0.000 0.875 63 N CB -0.002 38.309 38.487 -0.294 0.000 1.020 63 N HN 0.118 nan 8.380 nan 0.000 0.433 64 L N -0.481 120.353 121.223 -0.649 0.000 2.477 64 L HA 0.233 4.573 4.340 0.000 0.000 0.220 64 L C 0.792 177.340 176.870 -0.536 0.000 1.106 64 L CA 0.312 54.687 54.840 -0.776 0.000 0.851 64 L CB -0.129 41.022 42.059 -1.514 0.000 0.994 64 L HN 0.256 nan 8.230 nan 0.000 0.462 65 G N -0.890 107.713 108.800 -0.328 0.000 2.160 65 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 65 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 65 G C -0.316 174.663 174.900 0.132 0.000 1.022 65 G CA -0.409 44.646 45.100 -0.076 0.000 0.741 65 G HN 0.126 nan 8.290 nan 0.000 0.508 66 W N -0.502 120.760 121.300 -0.064 0.000 2.313 66 W HA 0.517 5.178 4.660 0.001 0.000 0.328 66 W C 1.953 178.450 176.519 -0.037 0.000 1.197 66 W CA -1.305 56.001 57.345 -0.065 0.000 1.235 66 W CB -0.095 29.299 29.460 -0.110 0.000 1.158 66 W HN 0.571 nan 8.180 nan 0.000 0.578 67 c N -0.915 117.792 118.600 0.178 0.000 2.401 67 c HA -0.118 4.452 4.570 0.000 0.000 0.286 67 c C 0.495 174.643 174.090 0.097 0.000 1.332 67 c CA 1.229 57.613 56.329 0.092 0.000 1.795 67 c CB -1.240 41.292 42.510 0.036 0.000 1.922 67 c HN 0.624 nan 8.230 nan 0.000 0.520 68 D N -2.228 118.256 120.400 0.140 0.000 2.725 68 D HA 0.252 4.892 4.640 0.000 0.000 0.292 68 D C -1.031 175.404 176.300 0.226 0.000 1.288 68 D CA -0.365 53.725 54.000 0.150 0.000 0.784 68 D CB 1.330 42.189 40.800 0.099 0.000 1.308 68 D HN 0.086 nan 8.370 nan 0.000 0.429 69 V N 1.666 121.748 119.914 0.279 0.000 2.644 69 V HA 0.343 4.463 4.120 0.000 0.000 0.305 69 V C 1.679 177.915 176.094 0.236 0.000 1.053 69 V CA 1.539 64.086 62.300 0.412 0.000 1.186 69 V CB 0.805 32.877 31.823 0.415 0.000 0.895 69 V HN 0.710 nan 8.190 nan 0.000 0.490 70 G N 5.883 114.701 108.800 0.031 0.000 2.479 70 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 70 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 70 G C 0.284 175.092 174.900 -0.155 0.000 1.115 70 G CA 0.566 45.506 45.100 -0.266 0.000 0.757 70 G HN 0.718 nan 8.290 nan 0.000 0.560 71 Y N 0.055 120.452 120.300 0.162 0.000 2.301 71 Y HA 0.299 4.849 4.550 0.000 0.000 0.325 71 Y C 1.412 177.290 175.900 -0.037 0.000 1.203 71 Y CA -1.164 56.980 58.100 0.074 0.000 1.255 71 Y CB 0.723 39.226 38.460 0.071 0.000 1.232 71 Y HN -0.124 nan 8.280 nan 0.000 0.501 72 N N 1.227 119.948 118.700 0.035 0.000 2.331 72 N HA -0.044 4.696 4.740 0.000 0.000 0.180 72 N C -0.827 174.242 175.510 -0.737 0.000 1.019 72 N CA 1.221 54.097 53.050 -0.290 0.000 0.881 72 N CB 0.130 38.506 38.487 -0.185 0.000 0.972 72 N HN 0.410 nan 8.380 nan 0.000 0.435 73 F N -0.541 119.359 119.950 -0.083 0.000 2.641 73 F HA 0.434 4.961 4.527 0.000 0.000 0.308 73 F C -0.895 174.833 175.800 -0.120 0.000 1.105 73 F CA -0.838 57.081 58.000 -0.135 0.000 0.964 73 F CB 1.291 40.132 39.000 -0.265 0.000 1.294 73 F HN -0.343 nan 8.300 nan 0.000 0.442 74 L N 3.757 125.032 121.223 0.086 0.000 2.354 74 L HA 0.644 4.984 4.340 0.000 0.000 0.269 74 L C -1.031 175.820 176.870 -0.030 0.000 1.005 74 L CA -0.530 54.273 54.840 -0.061 0.000 0.819 74 L CB 1.950 43.929 42.059 -0.133 0.000 1.311 74 L HN 0.319 nan 8.230 nan 0.000 0.423 75 I N 1.536 121.998 120.570 -0.180 0.000 2.406 75 I HA 0.498 4.668 4.170 0.000 0.000 0.290 75 I C 0.549 176.634 176.117 -0.054 0.000 0.999 75 I CA -0.250 60.920 61.300 -0.216 0.000 1.124 75 I CB 1.368 38.896 38.000 -0.786 0.000 1.289 75 I HN 0.647 nan 8.210 nan 0.000 0.441 76 G N 4.050 112.924 108.800 0.123 0.000 2.477 76 G HA2 0.381 4.342 3.960 0.000 0.000 0.304 76 G HA3 0.381 4.342 3.960 0.000 0.000 0.304 76 G C 0.296 175.279 174.900 0.139 0.000 1.175 76 G CA -0.321 44.864 45.100 0.143 0.000 0.907 76 G HN 0.702 nan 8.290 nan 0.000 0.509 77 E N -0.186 120.106 120.200 0.153 0.000 2.489 77 E HA -0.045 4.305 4.350 0.000 0.000 0.193 77 E C 0.760 177.428 176.600 0.114 0.000 1.057 77 E CA 0.260 56.746 56.400 0.144 0.000 0.866 77 E CB 0.394 30.181 29.700 0.145 0.000 0.916 77 E HN 0.644 nan 8.360 nan 0.000 0.500 78 D N -0.403 120.071 120.400 0.124 0.000 2.349 78 D HA -0.004 4.636 4.640 0.000 0.000 0.215 78 D C 1.322 177.669 176.300 0.079 0.000 1.016 78 D CA 0.672 54.736 54.000 0.106 0.000 0.870 78 D CB 0.157 41.038 40.800 0.134 0.000 0.917 78 D HN 0.148 nan 8.370 nan 0.000 0.524 79 G N 0.058 108.904 108.800 0.076 0.000 2.141 79 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 79 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 79 G C -0.121 174.776 174.900 -0.006 0.000 0.982 79 G CA 0.278 45.400 45.100 0.035 0.000 0.662 79 G HN 0.394 nan 8.290 nan 0.000 0.527 80 L N -0.067 121.155 121.223 -0.000 0.000 2.330 80 L HA 0.764 5.104 4.340 0.000 0.000 0.271 80 L C 0.490 177.242 176.870 -0.197 0.000 1.013 80 L CA -1.473 53.283 54.840 -0.139 0.000 0.816 80 L CB 2.081 43.984 42.059 -0.260 0.000 1.287 80 L HN -0.094 nan 8.230 nan 0.000 0.435 81 V N 1.503 121.251 119.914 -0.277 0.000 2.481 81 V HA 0.290 4.411 4.120 0.000 0.000 0.286 81 V C -0.933 174.958 176.094 -0.339 0.000 1.042 81 V CA -0.309 61.867 62.300 -0.206 0.000 0.928 81 V CB 1.226 32.939 31.823 -0.183 0.000 0.986 81 V HN 0.391 nan 8.190 nan 0.000 0.462 82 Y N 2.205 122.476 120.300 -0.049 0.000 2.328 82 Y HA 0.347 4.897 4.550 0.000 0.000 0.337 82 Y C 0.520 176.458 175.900 0.063 0.000 0.966 82 Y CA -0.562 57.487 58.100 -0.085 0.000 1.136 82 Y CB 1.285 39.496 38.460 -0.414 0.000 1.170 82 Y HN 0.605 nan 8.280 nan 0.000 0.470 83 E N 2.371 122.774 120.200 0.338 0.000 2.351 83 E HA 0.188 4.538 4.350 0.000 0.000 0.266 83 E C 0.222 176.982 176.600 0.268 0.000 1.031 83 E CA 0.138 56.697 56.400 0.265 0.000 0.911 83 E CB 0.631 30.489 29.700 0.264 0.000 0.986 83 E HN 0.974 nan 8.360 nan 0.000 0.446 84 G N 3.914 112.657 108.800 -0.095 0.000 3.434 84 G HA2 0.023 3.983 3.960 0.000 0.000 0.192 84 G HA3 0.023 3.983 3.960 0.000 0.000 0.192 84 G C 0.727 175.578 174.900 -0.083 0.000 1.704 84 G CA -0.301 44.810 45.100 0.018 0.000 0.936 84 G HN 0.544 nan 8.290 nan 0.000 0.623 85 R N 0.238 120.643 120.500 -0.159 0.000 2.236 85 R HA 0.233 4.573 4.340 0.000 0.000 0.208 85 R C 1.419 177.559 176.300 -0.268 0.000 1.036 85 R CA 0.686 56.706 56.100 -0.134 0.000 1.001 85 R CB -0.298 29.958 30.300 -0.074 0.000 0.896 85 R HN 0.787 nan 8.270 nan 0.000 0.464 86 G N 0.151 108.559 108.800 -0.653 0.000 2.568 86 G HA2 -0.294 3.666 3.960 0.000 0.000 0.222 86 G HA3 -0.294 3.666 3.960 0.000 0.000 0.222 86 G C 0.033 174.607 174.900 -0.543 0.000 1.321 86 G CA -0.071 44.505 45.100 -0.874 0.000 0.893 86 G HN 0.387 nan 8.290 nan 0.000 0.569 87 W N 0.351 121.672 121.300 0.035 0.000 2.523 87 W HA 0.155 4.816 4.660 0.000 0.000 0.278 87 W C 2.520 179.085 176.519 0.077 0.000 1.236 87 W CA 0.643 58.074 57.345 0.143 0.000 1.306 87 W CB 0.008 29.575 29.460 0.177 0.000 1.101 87 W HN 0.434 nan 8.180 nan 0.000 0.577 88 N N 0.078 118.940 118.700 0.269 0.000 2.405 88 N HA 0.030 4.771 4.740 0.000 0.000 0.175 88 N C 0.344 175.915 175.510 0.102 0.000 1.051 88 N CA 0.723 53.874 53.050 0.169 0.000 0.899 88 N CB 0.315 38.883 38.487 0.136 0.000 1.000 88 N HN -0.042 nan 8.380 nan 0.000 0.451 89 I N 1.659 122.268 120.570 0.065 0.000 2.353 89 I HA 0.177 4.347 4.170 0.000 0.000 0.293 89 I C 0.813 176.950 176.117 0.032 0.000 0.992 89 I CA -0.951 60.368 61.300 0.031 0.000 1.268 89 I CB 1.088 39.089 38.000 0.001 0.000 1.387 89 I HN -0.143 nan 8.210 nan 0.000 0.478 90 K N 3.566 123.979 120.400 0.021 0.000 2.382 90 K HA 0.392 4.712 4.320 0.000 0.000 0.275 90 K C 0.194 176.781 176.600 -0.022 0.000 1.009 90 K CA -0.042 56.253 56.287 0.014 0.000 0.970 90 K CB 0.780 33.269 32.500 -0.018 0.000 0.934 90 K HN 0.922 nan 8.250 nan 0.000 0.479 91 G N 0.946 109.743 108.800 -0.005 0.000 2.597 91 G HA2 0.646 4.606 3.960 0.000 0.000 0.317 91 G HA3 0.646 4.606 3.960 0.000 0.000 0.317 91 G C -1.484 173.256 174.900 -0.267 0.000 1.230 91 G CA -0.826 44.251 45.100 -0.037 0.000 0.996 91 G HN 0.663 nan 8.290 nan 0.000 0.490 92 A N -0.059 122.532 122.820 -0.382 0.000 2.536 92 A HA 0.650 4.970 4.320 0.000 0.000 0.329 92 A C -0.017 177.225 177.584 -0.570 0.000 1.321 92 A CA -0.404 51.231 52.037 -0.670 0.000 0.804 92 A CB 0.022 18.346 19.000 -1.127 0.000 1.126 92 A HN 1.106 nan 8.150 nan 0.000 0.480 93 H N -1.234 117.688 119.070 -0.247 0.000 3.950 93 H HA 0.496 5.052 4.556 0.000 0.000 0.262 93 H C 0.558 175.856 175.328 -0.050 0.000 1.115 93 H CA 0.662 56.625 56.048 -0.142 0.000 1.171 93 H CB 0.427 30.162 29.762 -0.045 0.000 1.477 93 H HN 0.557 nan 8.280 nan 0.000 0.729 94 A N 0.800 123.518 122.820 -0.170 0.000 2.635 94 A HA 0.710 5.030 4.320 0.000 0.000 0.279 94 A C 0.996 178.662 177.584 0.137 0.000 1.122 94 A CA 0.188 52.290 52.037 0.108 0.000 0.965 94 A CB -0.231 18.889 19.000 0.200 0.000 1.221 94 A HN 1.101 nan 8.150 nan 0.000 0.566 95 G N 0.371 109.178 108.800 0.012 0.000 2.690 95 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 95 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 95 G C -1.413 173.489 174.900 0.003 0.000 1.277 95 G CA -0.250 44.875 45.100 0.042 0.000 0.799 95 G HN 0.107 nan 8.290 nan 0.000 0.613 96 P HA -0.149 nan 4.420 nan 0.000 0.218 96 P C 1.654 178.905 177.300 -0.081 0.000 1.146 96 P CA 2.212 65.273 63.100 -0.064 0.000 0.813 96 P CB -0.053 31.613 31.700 -0.057 0.000 0.778 97 T N -1.290 113.217 114.554 -0.079 0.000 2.701 97 T HA -0.115 4.235 4.350 0.000 0.000 0.263 97 T C 1.500 175.961 174.700 -0.399 0.000 1.040 97 T CA 1.484 63.420 62.100 -0.273 0.000 1.147 97 T CB -0.835 67.806 68.868 -0.379 0.000 0.865 97 T HN 0.220 nan 8.240 nan 0.000 0.426 98 W N 1.826 123.090 121.300 -0.060 0.000 2.523 98 W HA 0.190 4.851 4.660 0.001 0.000 0.278 98 W C 2.286 178.782 176.519 -0.039 0.000 1.236 98 W CA -0.356 56.962 57.345 -0.045 0.000 1.306 98 W CB -0.493 28.955 29.460 -0.019 0.000 1.101 98 W HN 0.147 nan 8.180 nan 0.000 0.577 99 N N 0.743 119.469 118.700 0.043 0.000 2.205 99 N HA -0.142 4.598 4.740 0.000 0.000 0.186 99 N C -0.931 174.575 175.510 -0.007 0.000 1.015 99 N CA 1.572 54.558 53.050 -0.107 0.000 0.862 99 N CB -1.733 36.597 38.487 -0.260 0.000 0.986 99 N HN 0.216 nan 8.380 nan 0.000 0.429 100 P HA 0.068 nan 4.420 nan 0.000 0.239 100 P C 1.147 178.494 177.300 0.080 0.000 1.188 100 P CA 0.739 63.850 63.100 0.019 0.000 0.794 100 P CB 0.060 31.747 31.700 -0.022 0.000 0.937 101 I N -3.054 117.589 120.570 0.122 0.000 3.927 101 I HA 0.312 4.483 4.170 0.000 0.000 0.332 101 I C 0.202 176.550 176.117 0.387 0.000 1.485 101 I CA -0.492 60.937 61.300 0.215 0.000 1.131 101 I CB 0.035 38.143 38.000 0.180 0.000 1.092 101 I HN -0.161 nan 8.210 nan 0.000 0.410 102 S N 0.517 116.443 115.700 0.377 0.000 2.720 102 S HA 0.705 5.176 4.470 0.000 0.000 0.287 102 S C -0.893 173.944 174.600 0.395 0.000 1.168 102 S CA -0.790 57.686 58.200 0.460 0.000 0.832 102 S CB 2.528 66.071 63.200 0.572 0.000 1.166 102 S HN 0.073 nan 8.310 nan 0.000 0.493 103 I N 1.319 122.101 120.570 0.354 0.000 2.406 103 I HA 0.536 4.706 4.170 0.000 0.000 0.290 103 I C 0.470 176.629 176.117 0.071 0.000 0.999 103 I CA -0.276 61.182 61.300 0.263 0.000 1.124 103 I CB 1.069 39.257 38.000 0.315 0.000 1.289 103 I HN 1.013 nan 8.210 nan 0.000 0.441 104 G N 7.541 116.192 108.800 -0.249 0.000 2.370 104 G HA2 0.683 4.643 3.960 0.000 0.000 0.317 104 G HA3 0.683 4.643 3.960 0.000 0.000 0.317 104 G C -0.553 174.243 174.900 -0.173 0.000 1.162 104 G CA -0.427 44.274 45.100 -0.664 0.000 0.922 104 G HN 0.610 nan 8.290 nan 0.000 0.454 105 I N -0.025 120.504 120.570 -0.067 0.000 2.474 105 I HA 0.808 4.978 4.170 0.000 0.000 0.294 105 I C -0.702 175.343 176.117 -0.120 0.000 1.005 105 I CA -0.760 60.521 61.300 -0.032 0.000 1.113 105 I CB 2.522 40.525 38.000 0.005 0.000 1.289 105 I HN 0.326 nan 8.210 nan 0.000 0.436 106 S N 5.291 120.803 115.700 -0.313 0.000 2.500 106 S HA 0.630 5.100 4.470 0.000 0.000 0.301 106 S C -0.989 173.498 174.600 -0.188 0.000 1.092 106 S CA -0.479 57.483 58.200 -0.397 0.000 1.030 106 S CB 0.917 63.301 63.200 -1.360 0.000 1.031 106 S HN 0.501 nan 8.310 nan 0.000 0.483 107 F N 3.934 123.856 119.950 -0.047 0.000 2.404 107 F HA 0.364 4.891 4.527 0.000 0.000 0.358 107 F C 0.893 176.789 175.800 0.159 0.000 1.120 107 F CA -0.433 57.608 58.000 0.068 0.000 1.144 107 F CB 0.882 39.915 39.000 0.056 0.000 1.133 107 F HN 0.371 nan 8.300 nan 0.000 0.495 108 M N 4.601 124.315 119.600 0.190 0.000 2.628 108 M HA 0.324 4.805 4.480 0.000 0.000 0.326 108 M C 0.537 176.957 176.300 0.201 0.000 1.613 108 M CA 0.340 55.704 55.300 0.107 0.000 1.387 108 M CB -0.647 31.931 32.600 -0.037 0.000 1.761 108 M HN 0.842 nan 8.290 nan 0.000 0.459 109 G N 2.062 110.925 108.800 0.105 0.000 2.327 109 G HA2 0.032 3.992 3.960 0.000 0.000 0.291 109 G HA3 0.032 3.992 3.960 0.000 0.000 0.291 109 G C -2.081 172.579 174.900 -0.401 0.000 1.290 109 G CA -0.857 44.157 45.100 -0.142 0.000 0.857 109 G HN 0.512 nan 8.290 nan 0.000 0.520 110 N N -0.384 117.955 118.700 -0.602 0.000 2.399 110 N HA 0.494 5.234 4.740 0.000 0.000 0.280 110 N C -1.207 173.996 175.510 -0.511 0.000 1.008 110 N CA -0.522 52.341 53.050 -0.311 0.000 0.894 110 N CB 1.336 39.728 38.487 -0.160 0.000 1.273 110 N HN 0.429 nan 8.380 nan 0.000 0.486 111 Y N 2.959 123.416 120.300 0.263 0.000 2.751 111 Y HA 0.272 4.823 4.550 0.000 0.000 0.289 111 Y C 1.556 177.431 175.900 -0.041 0.000 1.110 111 Y CA -0.400 57.717 58.100 0.027 0.000 1.251 111 Y CB 0.339 38.757 38.460 -0.070 0.000 1.178 111 Y HN 0.433 nan 8.280 nan 0.000 0.540 112 M N -0.193 119.438 119.600 0.052 0.000 2.193 112 M HA -0.051 4.430 4.480 0.000 0.000 0.265 112 M C 0.793 177.106 176.300 0.021 0.000 1.071 112 M CA 1.393 56.705 55.300 0.019 0.000 1.140 112 M CB -0.304 32.309 32.600 0.021 0.000 1.369 112 M HN 0.315 nan 8.290 nan 0.000 0.423 113 N N 0.101 118.815 118.700 0.024 0.000 2.177 113 N HA 0.174 4.914 4.740 0.000 0.000 0.218 113 N C -0.295 175.235 175.510 0.033 0.000 1.182 113 N CA 0.095 53.157 53.050 0.020 0.000 0.882 113 N CB 1.341 39.834 38.487 0.010 0.000 1.052 113 N HN 0.281 nan 8.380 nan 0.000 0.519 114 R N 0.454 120.996 120.500 0.070 0.000 2.744 114 R HA 0.499 4.839 4.340 0.000 0.000 0.279 114 R C -0.535 175.871 176.300 0.177 0.000 0.977 114 R CA -0.809 55.351 56.100 0.101 0.000 0.906 114 R CB 2.741 33.096 30.300 0.093 0.000 1.197 114 R HN -0.142 nan 8.270 nan 0.000 0.463 115 V N -0.277 119.684 119.914 0.078 0.000 2.612 115 V HA 0.653 4.773 4.120 0.000 0.000 0.301 115 V C -2.238 173.834 176.094 -0.035 0.000 1.046 115 V CA -2.174 60.116 62.300 -0.018 0.000 0.946 115 V CB 1.386 33.176 31.823 -0.054 0.000 1.003 115 V HN 0.654 nan 8.190 nan 0.000 0.459 116 P HA 0.407 nan 4.420 nan 0.000 0.276 116 P C -2.754 174.518 177.300 -0.048 0.000 1.252 116 P CA -1.643 61.359 63.100 -0.164 0.000 0.802 116 P CB 0.293 31.740 31.700 -0.421 0.000 1.035 117 P HA 0.173 nan 4.420 nan 0.000 0.272 117 P C -2.099 175.227 177.300 0.043 0.000 1.223 117 P CA -1.544 61.570 63.100 0.024 0.000 0.784 117 P CB -0.454 31.265 31.700 0.032 0.000 0.923 118 P HA -0.187 nan 4.420 nan 0.000 0.217 118 P C 1.569 178.898 177.300 0.047 0.000 1.151 118 P CA 1.874 64.997 63.100 0.039 0.000 0.849 118 P CB -0.193 31.519 31.700 0.021 0.000 0.787 119 R N -0.615 119.910 120.500 0.042 0.000 2.148 119 R HA 0.025 4.365 4.340 0.000 0.000 0.227 119 R C 2.070 178.404 176.300 0.056 0.000 1.103 119 R CA 1.494 57.615 56.100 0.035 0.000 0.983 119 R CB -1.348 28.970 30.300 0.029 0.000 0.874 119 R HN 0.068 nan 8.270 nan 0.000 0.451 120 A N 2.070 124.952 122.820 0.104 0.000 1.872 120 A HA 0.040 4.360 4.320 0.000 0.000 0.214 120 A C 2.293 180.041 177.584 0.273 0.000 1.187 120 A CA 0.775 52.914 52.037 0.169 0.000 0.614 120 A CB -0.410 18.749 19.000 0.265 0.000 0.826 120 A HN 0.236 nan 8.150 nan 0.000 0.442 121 L N -0.910 120.490 121.223 0.296 0.000 2.012 121 L HA -0.220 4.121 4.340 0.000 0.000 0.210 121 L C 2.885 179.832 176.870 0.129 0.000 1.073 121 L CA 1.624 56.671 54.840 0.345 0.000 0.748 121 L CB -0.580 41.626 42.059 0.244 0.000 0.891 121 L HN 0.353 nan 8.230 nan 0.000 0.431 122 R N -0.118 120.405 120.500 0.037 0.000 2.091 122 R HA -0.194 4.146 4.340 0.000 0.000 0.238 122 R C 2.401 178.662 176.300 -0.065 0.000 1.136 122 R CA 1.532 57.606 56.100 -0.044 0.000 0.959 122 R CB -0.532 29.749 30.300 -0.031 0.000 0.856 122 R HN 0.403 nan 8.270 nan 0.000 0.437 123 A N 0.989 123.784 122.820 -0.040 0.000 1.902 123 A HA -0.139 4.182 4.320 0.000 0.000 0.217 123 A C 2.341 179.853 177.584 -0.120 0.000 1.181 123 A CA 1.775 53.762 52.037 -0.083 0.000 0.623 123 A CB -0.566 18.383 19.000 -0.085 0.000 0.818 123 A HN 0.432 nan 8.150 nan 0.000 0.443 124 A N -0.783 121.984 122.820 -0.088 0.000 1.855 124 A HA -0.203 4.117 4.320 0.000 0.000 0.215 124 A C 2.116 179.629 177.584 -0.119 0.000 1.191 124 A CA 1.665 53.659 52.037 -0.072 0.000 0.613 124 A CB -0.708 18.407 19.000 0.191 0.000 0.829 124 A HN 0.608 nan 8.150 nan 0.000 0.442 125 Q N -0.383 119.272 119.800 -0.241 0.000 2.112 125 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 125 Q C 1.840 177.716 176.000 -0.207 0.000 0.987 125 Q CA 1.608 57.192 55.803 -0.366 0.000 0.858 125 Q CB -0.207 28.238 28.738 -0.487 0.000 0.905 125 Q HN 0.617 nan 8.270 nan 0.000 0.420 126 N N 0.250 118.854 118.700 -0.161 0.000 2.354 126 N HA -0.095 4.645 4.740 0.000 0.000 0.179 126 N C 1.710 177.148 175.510 -0.121 0.000 1.021 126 N CA 0.487 53.462 53.050 -0.125 0.000 0.887 126 N CB 0.047 38.473 38.487 -0.102 0.000 0.974 126 N HN 0.177 nan 8.380 nan 0.000 0.437 127 L N 1.311 122.446 121.223 -0.147 0.000 2.093 127 L HA -0.027 4.313 4.340 0.000 0.000 0.208 127 L C 1.951 178.766 176.870 -0.091 0.000 1.085 127 L CA 1.293 56.031 54.840 -0.170 0.000 0.755 127 L CB -0.487 41.382 42.059 -0.316 0.000 0.904 127 L HN 0.059 nan 8.230 nan 0.000 0.435 128 L N -0.426 120.719 121.223 -0.131 0.000 2.056 128 L HA -0.129 4.212 4.340 0.000 0.000 0.207 128 L C 2.725 179.439 176.870 -0.260 0.000 1.078 128 L CA 1.144 55.852 54.840 -0.220 0.000 0.749 128 L CB -1.165 40.734 42.059 -0.267 0.000 0.901 128 L HN 0.394 nan 8.230 nan 0.000 0.433 129 A N -0.814 121.910 122.820 -0.159 0.000 1.972 129 A HA -0.210 4.110 4.320 0.000 0.000 0.219 129 A C 2.433 179.931 177.584 -0.142 0.000 1.169 129 A CA 1.668 53.634 52.037 -0.118 0.000 0.635 129 A CB -1.032 17.921 19.000 -0.078 0.000 0.810 129 A HN 0.510 nan 8.150 nan 0.000 0.446 130 c N -1.130 117.391 118.600 -0.132 0.000 2.432 130 c HA 0.009 4.580 4.570 0.000 0.000 0.277 130 c C 3.049 176.958 174.090 -0.301 0.000 1.249 130 c CA 0.749 56.999 56.329 -0.132 0.000 1.725 130 c CB -1.540 40.953 42.510 -0.029 0.000 2.028 130 c HN 0.699 nan 8.230 nan 0.000 0.477 131 G N 0.138 108.679 108.800 -0.431 0.000 2.469 131 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 131 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 131 G C 1.649 176.166 174.900 -0.637 0.000 1.150 131 G CA 1.543 46.019 45.100 -1.040 0.000 0.763 131 G HN 0.407 nan 8.290 nan 0.000 0.561 132 V N 1.575 121.260 119.914 -0.382 0.000 2.229 132 V HA -0.102 4.018 4.120 0.000 0.000 0.243 132 V C 3.355 179.334 176.094 -0.192 0.000 1.042 132 V CA 2.078 64.246 62.300 -0.221 0.000 1.000 132 V CB -1.141 30.628 31.823 -0.090 0.000 0.637 132 V HN 0.487 nan 8.190 nan 0.000 0.446 133 A N -0.457 122.264 122.820 -0.165 0.000 1.971 133 A HA -0.255 4.065 4.320 0.000 0.000 0.222 133 A C 2.206 179.697 177.584 -0.155 0.000 1.182 133 A CA 2.227 54.187 52.037 -0.128 0.000 0.649 133 A CB -0.674 18.263 19.000 -0.106 0.000 0.818 133 A HN 0.533 nan 8.150 nan 0.000 0.458 134 L N -2.206 118.871 121.223 -0.244 0.000 2.313 134 L HA 0.111 4.452 4.340 0.000 0.000 0.214 134 L C 1.854 178.584 176.870 -0.233 0.000 1.119 134 L CA 0.736 55.423 54.840 -0.255 0.000 0.809 134 L CB -0.229 41.587 42.059 -0.406 0.000 0.933 134 L HN 0.660 nan 8.230 nan 0.000 0.449 135 G N -1.113 107.539 108.800 -0.247 0.000 2.141 135 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 135 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 135 G C 0.864 175.643 174.900 -0.200 0.000 0.984 135 G CA 0.375 45.370 45.100 -0.174 0.000 0.660 135 G HN 0.403 nan 8.290 nan 0.000 0.525 136 A N -0.799 121.803 122.820 -0.362 0.000 1.975 136 A HA 0.681 5.001 4.320 0.000 0.000 0.215 136 A C 1.105 178.568 177.584 -0.202 0.000 1.170 136 A CA 1.034 52.874 52.037 -0.327 0.000 0.656 136 A CB 0.143 18.722 19.000 -0.701 0.000 0.821 136 A HN 0.699 nan 8.150 nan 0.000 0.449 137 L N 0.392 121.450 121.223 -0.275 0.000 2.346 137 L HA 0.402 4.743 4.340 0.000 0.000 0.274 137 L C -0.158 176.679 176.870 -0.056 0.000 1.007 137 L CA -0.962 53.794 54.840 -0.140 0.000 0.818 137 L CB 1.755 43.641 42.059 -0.288 0.000 1.284 137 L HN 0.219 nan 8.230 nan 0.000 0.424 138 R N 0.639 121.164 120.500 0.041 0.000 2.590 138 R HA 0.018 4.358 4.340 0.000 0.000 0.274 138 R C 1.364 177.757 176.300 0.155 0.000 1.061 138 R CA 0.308 56.449 56.100 0.069 0.000 1.081 138 R CB 0.667 31.005 30.300 0.063 0.000 0.984 138 R HN 0.839 nan 8.270 nan 0.000 0.448 139 S N 1.908 117.673 115.700 0.109 0.000 2.402 139 S HA -0.192 4.278 4.470 0.000 0.000 0.233 139 S C 1.045 175.787 174.600 0.238 0.000 1.030 139 S CA 1.494 59.786 58.200 0.154 0.000 1.003 139 S CB -0.249 63.001 63.200 0.082 0.000 0.813 139 S HN 0.810 nan 8.310 nan 0.000 0.477 140 N N 1.259 120.052 118.700 0.155 0.000 2.558 140 N HA 0.097 4.837 4.740 0.000 0.000 0.281 140 N C -0.115 175.461 175.510 0.111 0.000 1.219 140 N CA -0.822 52.286 53.050 0.096 0.000 0.942 140 N CB -1.067 37.423 38.487 0.006 0.000 1.241 140 N HN 0.724 nan 8.380 nan 0.000 0.511 141 Y N -0.055 120.355 120.300 0.183 0.000 2.511 141 Y HA 0.322 4.872 4.550 0.000 0.000 0.347 141 Y C -0.207 175.826 175.900 0.221 0.000 1.257 141 Y CA -0.687 57.474 58.100 0.102 0.000 1.469 141 Y CB 0.479 38.957 38.460 0.031 0.000 1.353 141 Y HN 0.044 nan 8.280 nan 0.000 0.617 142 E N 1.847 122.160 120.200 0.188 0.000 2.210 142 E HA 0.517 4.867 4.350 0.000 0.000 0.266 142 E C -1.375 175.440 176.600 0.359 0.000 0.883 142 E CA -1.136 55.370 56.400 0.178 0.000 0.761 142 E CB 2.421 32.216 29.700 0.160 0.000 1.156 142 E HN 0.551 nan 8.360 nan 0.000 0.412 143 V N 2.829 122.942 119.914 0.331 0.000 2.481 143 V HA 0.413 4.534 4.120 0.000 0.000 0.286 143 V C 0.021 176.236 176.094 0.202 0.000 1.042 143 V CA -0.666 61.860 62.300 0.376 0.000 0.928 143 V CB 1.119 33.244 31.823 0.504 0.000 0.986 143 V HN 0.569 nan 8.190 nan 0.000 0.462 144 K N 1.970 122.470 120.400 0.167 0.000 2.426 144 K HA 0.610 4.930 4.320 0.000 0.000 0.251 144 K C 0.104 176.798 176.600 0.157 0.000 0.941 144 K CA -0.657 55.656 56.287 0.044 0.000 0.808 144 K CB 2.617 35.031 32.500 -0.144 0.000 1.265 144 K HN 0.893 nan 8.250 nan 0.000 0.432 145 G N -0.098 108.876 108.800 0.290 0.000 2.569 145 G HA2 -0.015 3.945 3.960 0.000 0.000 0.249 145 G HA3 -0.015 3.945 3.960 0.000 0.000 0.249 145 G C 0.547 175.567 174.900 0.201 0.000 1.216 145 G CA -0.009 45.295 45.100 0.339 0.000 0.845 145 G HN 0.884 nan 8.290 nan 0.000 0.568 146 H N 0.979 120.094 119.070 0.075 0.000 2.353 146 H HA -0.154 4.402 4.556 0.000 0.000 0.300 146 H C 2.615 177.924 175.328 -0.031 0.000 1.090 146 H CA 1.482 57.551 56.048 0.034 0.000 1.327 146 H CB 0.273 30.099 29.762 0.106 0.000 1.383 146 H HN 0.606 nan 8.280 nan 0.000 0.508 147 R N 0.258 120.765 120.500 0.013 0.000 2.237 147 R HA -0.068 4.272 4.340 0.000 0.000 0.219 147 R C 0.553 176.796 176.300 -0.095 0.000 1.080 147 R CA 1.509 57.523 56.100 -0.142 0.000 0.995 147 R CB 0.048 30.160 30.300 -0.314 0.000 0.875 147 R HN 0.343 nan 8.270 nan 0.000 0.462 148 D N 1.039 121.424 120.400 -0.026 0.000 2.340 148 D HA -0.019 4.621 4.640 0.000 0.000 0.220 148 D C 1.375 177.593 176.300 -0.136 0.000 1.039 148 D CA 0.800 54.779 54.000 -0.034 0.000 0.866 148 D CB 1.018 41.831 40.800 0.022 0.000 0.913 148 D HN 0.361 nan 8.370 nan 0.000 0.523 149 V N -3.783 116.016 119.914 -0.191 0.000 3.382 149 V HA 0.356 4.476 4.120 0.000 0.000 0.296 149 V C 0.095 176.153 176.094 -0.060 0.000 1.529 149 V CA -0.279 61.837 62.300 -0.308 0.000 1.048 149 V CB 0.350 31.514 31.823 -1.097 0.000 0.878 149 V HN -0.164 nan 8.190 nan 0.000 0.442 150 Q N 0.956 120.739 119.800 -0.027 0.000 2.578 150 Q HA 0.423 4.763 4.340 0.000 0.000 0.284 150 Q C -3.147 172.813 176.000 -0.068 0.000 0.960 150 Q CA -1.550 54.251 55.803 -0.004 0.000 0.809 150 Q CB 3.378 32.136 28.738 0.034 0.000 1.462 150 Q HN 0.139 nan 8.270 nan 0.000 0.392 151 P HA 0.123 nan 4.420 nan 0.000 0.286 151 P C -0.782 176.455 177.300 -0.104 0.000 1.321 151 P CA 0.248 63.308 63.100 -0.065 0.000 0.790 151 P CB 0.992 32.675 31.700 -0.028 0.000 0.897 152 T N 1.799 116.269 114.554 -0.140 0.000 2.717 152 T HA 0.199 4.549 4.350 0.000 0.000 0.315 152 T C 0.549 175.158 174.700 -0.151 0.000 1.746 152 T CA -0.544 61.467 62.100 -0.150 0.000 1.001 152 T CB 0.084 68.793 68.868 -0.266 0.000 1.673 152 T HN 0.039 nan 8.240 nan 0.000 0.498 153 L N 1.194 122.359 121.223 -0.097 0.000 2.249 153 L HA 0.318 4.658 4.340 0.000 0.000 0.207 153 L C 1.730 178.510 176.870 -0.150 0.000 1.090 153 L CA 0.230 55.003 54.840 -0.111 0.000 0.802 153 L CB -0.289 41.748 42.059 -0.037 0.000 0.947 153 L HN 0.614 nan 8.230 nan 0.000 0.453 154 S N 1.419 117.089 115.700 -0.050 0.000 2.571 154 S HA -0.014 4.456 4.470 0.000 0.000 0.298 154 S C -1.532 173.043 174.600 -0.043 0.000 1.280 154 S CA -0.850 57.343 58.200 -0.012 0.000 1.052 154 S CB 0.457 63.865 63.200 0.347 0.000 0.799 154 S HN 0.062 nan 8.310 nan 0.000 0.501 155 P HA 0.225 nan 4.420 nan 0.000 0.255 155 P C 0.360 177.268 177.300 -0.654 0.000 1.357 155 P CA 0.490 63.468 63.100 -0.203 0.000 0.839 155 P CB -0.873 30.820 31.700 -0.012 0.000 1.356 156 G N 0.784 109.236 108.800 -0.580 0.000 2.784 156 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 156 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 156 G C -0.019 174.804 174.900 -0.129 0.000 1.156 156 G CA -0.464 44.410 45.100 -0.376 0.000 0.757 156 G HN -0.056 nan 8.290 nan 0.000 0.642 157 D N 0.663 121.020 120.400 -0.071 0.000 2.116 157 D HA -0.130 4.510 4.640 0.000 0.000 0.193 157 D C 2.606 178.908 176.300 0.004 0.000 0.998 157 D CA 1.523 55.514 54.000 -0.013 0.000 0.836 157 D CB 0.073 40.861 40.800 -0.018 0.000 0.951 157 D HN 0.430 nan 8.370 nan 0.000 0.449 158 R N 0.082 120.570 120.500 -0.020 0.000 2.070 158 R HA -0.067 4.273 4.340 0.000 0.000 0.233 158 R C 2.323 178.542 176.300 -0.135 0.000 1.137 158 R CA 0.406 56.475 56.100 -0.051 0.000 0.945 158 R CB -1.303 28.988 30.300 -0.015 0.000 0.845 158 R HN 0.255 nan 8.270 nan 0.000 0.430 159 L N 0.421 121.541 121.223 -0.172 0.000 2.046 159 L HA -0.171 4.169 4.340 0.000 0.000 0.208 159 L C 2.236 178.895 176.870 -0.351 0.000 1.077 159 L CA 1.627 56.247 54.840 -0.367 0.000 0.747 159 L CB -1.010 40.759 42.059 -0.483 0.000 0.896 159 L HN 0.131 nan 8.230 nan 0.000 0.432 160 Y N 0.938 121.046 120.300 -0.320 0.000 2.097 160 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 160 Y C 2.501 178.195 175.900 -0.342 0.000 1.152 160 Y CA 2.349 60.267 58.100 -0.303 0.000 1.136 160 Y CB -0.409 37.928 38.460 -0.205 0.000 0.975 160 Y HN 0.394 nan 8.280 nan 0.000 0.498 161 E N 0.030 120.067 120.200 -0.272 0.000 2.097 161 E HA -0.254 4.097 4.350 0.000 0.000 0.196 161 E C 2.182 178.523 176.600 -0.432 0.000 1.000 161 E CA 1.894 58.096 56.400 -0.331 0.000 0.804 161 E CB -0.328 29.282 29.700 -0.150 0.000 0.740 161 E HN 0.565 nan 8.360 nan 0.000 0.454 162 I N 1.324 121.647 120.570 -0.411 0.000 2.090 162 I HA -0.263 3.907 4.170 0.000 0.000 0.236 162 I C 2.606 178.315 176.117 -0.681 0.000 1.064 162 I CA 1.111 62.168 61.300 -0.406 0.000 1.324 162 I CB -0.544 37.258 38.000 -0.330 0.000 1.044 162 I HN 0.209 nan 8.210 nan 0.000 0.399 163 I N -0.667 119.271 120.570 -1.053 0.000 2.623 163 I HA -0.300 3.871 4.170 0.000 0.000 0.261 163 I C 1.989 177.416 176.117 -1.149 0.000 1.204 163 I CA 1.518 61.893 61.300 -1.541 0.000 1.444 163 I CB -0.692 36.518 38.000 -1.316 0.000 1.094 163 I HN 0.408 nan 8.210 nan 0.000 0.451 164 Q N 1.227 120.334 119.800 -1.155 0.000 2.437 164 Q HA -0.110 4.230 4.340 0.000 0.000 0.210 164 Q C 2.065 177.722 176.000 -0.572 0.000 0.972 164 Q CA 1.858 56.896 55.803 -1.275 0.000 0.903 164 Q CB -0.046 28.107 28.738 -0.975 0.000 0.967 164 Q HN 0.827 nan 8.270 nan 0.000 0.486 165 T N -3.579 110.767 114.554 -0.347 0.000 3.037 165 T HA -0.006 4.344 4.350 0.000 0.000 0.251 165 T C 0.289 175.097 174.700 0.181 0.000 1.079 165 T CA -0.489 61.580 62.100 -0.051 0.000 1.067 165 T CB 0.024 68.895 68.868 0.005 0.000 0.948 165 T HN 0.057 nan 8.240 nan 0.000 0.496 166 W N 3.414 124.667 121.300 -0.078 0.000 2.170 166 W HA 0.380 5.039 4.660 -0.000 0.000 0.342 166 W C 1.876 178.436 176.519 0.069 0.000 1.294 166 W CA -0.863 56.495 57.345 0.022 0.000 1.246 166 W CB 0.134 29.635 29.460 0.068 0.000 1.156 166 W HN 0.343 nan 8.180 nan 0.000 0.572 167 S N 0.456 116.317 115.700 0.268 0.000 2.447 167 S HA -0.208 4.262 4.470 0.000 0.000 0.233 167 S C 0.974 175.613 174.600 0.065 0.000 1.006 167 S CA 1.262 59.543 58.200 0.134 0.000 0.957 167 S CB -0.446 62.788 63.200 0.057 0.000 0.773 167 S HN 0.578 nan 8.310 nan 0.000 0.507 168 H N -0.372 118.731 119.070 0.055 0.000 2.519 168 H HA 0.383 4.939 4.556 0.000 0.000 0.289 168 H C -0.478 174.887 175.328 0.062 0.000 1.040 168 H CA -0.601 55.388 56.048 -0.099 0.000 1.165 168 H CB -0.237 29.207 29.762 -0.530 0.000 1.462 168 H HN 0.534 nan 8.280 nan 0.000 0.555 169 Y N 1.732 122.110 120.300 0.130 0.000 2.319 169 Y HA 0.365 4.915 4.550 0.001 0.000 0.328 169 Y C -0.361 175.571 175.900 0.052 0.000 1.133 169 Y CA -0.697 57.459 58.100 0.092 0.000 1.265 169 Y CB 0.527 39.009 38.460 0.037 0.000 1.218 169 Y HN -0.027 nan 8.280 nan 0.000 0.508 170 R N 4.937 124.996 120.500 -0.735 0.000 2.510 170 R HA 0.488 4.828 4.340 0.000 0.000 0.294 170 R C -0.328 175.534 176.300 -0.730 0.000 1.056 170 R CA -0.710 55.092 56.100 -0.496 0.000 0.918 170 R CB 1.309 31.521 30.300 -0.147 0.000 1.187 170 R HN 0.887 nan 8.270 nan 0.000 0.437 171 A N 0.000 122.522 122.820 -0.497 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.914 52.037 -0.204 0.000 0.836 171 A CB 0.000 19.021 19.000 0.035 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486