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 3cn9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEPLILDAPN ADACIIWLHG LGADRTDFKP VAEALQMVLP STRFILPQAP DATA SEQUENCE SQAVTVNGGW VMPSWYDILA FSPARAIDED QLNASADQVI ALIDEQRAKG DATA SEQUENCE IAAERIILAG FSQGGAVVLH TAFRRYAQPL GGVLALSTYA PTFDDLALDE DATA SEQUENCE RHKRIPVLHL HGSQDDVVDP ALGRAAHDAL QAQGVEVGWH DYPMGHEVSL DATA SEQUENCE EEIHDIGAWL RKRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.215 63.200 0.024 0.000 0.593 3 E N 2.711 122.943 120.200 0.053 0.000 2.342 3 E HA 0.435 4.785 4.350 0.001 0.000 0.257 3 E C -2.272 174.379 176.600 0.085 0.000 1.150 3 E CA -1.739 54.701 56.400 0.066 0.000 0.926 3 E CB 0.364 30.095 29.700 0.052 0.000 1.074 3 E HN 0.483 nan 8.360 nan 0.000 0.449 4 P HA 0.110 nan 4.420 nan 0.000 0.278 4 P C -0.290 177.070 177.300 0.101 0.000 1.238 4 P CA -0.583 62.591 63.100 0.124 0.000 0.794 4 P CB 0.608 32.387 31.700 0.131 0.000 0.955 5 L N 3.953 125.244 121.223 0.113 0.000 2.360 5 L HA 0.266 4.607 4.340 0.001 0.000 0.276 5 L C -0.364 176.565 176.870 0.099 0.000 1.121 5 L CA 0.139 55.033 54.840 0.090 0.000 0.845 5 L CB -0.633 41.476 42.059 0.084 0.000 1.143 5 L HN 0.233 nan 8.230 nan 0.000 0.452 6 I N 6.598 127.216 120.570 0.081 0.000 2.389 6 I HA 0.258 4.428 4.170 0.001 0.000 0.288 6 I C -0.724 175.444 176.117 0.084 0.000 0.999 6 I CA -0.545 60.809 61.300 0.091 0.000 1.129 6 I CB 1.473 39.517 38.000 0.073 0.000 1.288 6 I HN 0.418 nan 8.210 nan 0.000 0.444 7 L N 5.459 126.753 121.223 0.119 0.000 2.314 7 L HA 0.350 4.691 4.340 0.001 0.000 0.275 7 L C -0.041 176.906 176.870 0.127 0.000 1.068 7 L CA -0.410 54.490 54.840 0.101 0.000 0.894 7 L CB 0.458 42.569 42.059 0.088 0.000 1.275 7 L HN 0.547 nan 8.230 nan 0.000 0.432 8 D N 2.285 122.735 120.400 0.083 0.000 2.363 8 D HA 0.555 5.196 4.640 0.001 0.000 0.240 8 D C -0.239 176.109 176.300 0.079 0.000 1.236 8 D CA 0.179 54.224 54.000 0.076 0.000 0.927 8 D CB 1.679 42.509 40.800 0.050 0.000 1.150 8 D HN 0.597 nan 8.370 nan 0.000 0.458 9 A N 1.152 124.013 122.820 0.069 0.000 2.498 9 A HA 0.623 4.943 4.320 0.001 0.000 0.298 9 A C -2.678 174.932 177.584 0.043 0.000 1.075 9 A CA -1.203 50.873 52.037 0.065 0.000 0.714 9 A CB 1.843 20.894 19.000 0.085 0.000 1.299 9 A HN 0.464 nan 8.150 nan 0.000 0.407 10 P HA 0.169 nan 4.420 nan 0.000 0.276 10 P C -0.732 176.582 177.300 0.025 0.000 1.230 10 P CA 0.023 63.139 63.100 0.026 0.000 0.776 10 P CB 0.471 32.184 31.700 0.023 0.000 0.888 11 N N -0.570 118.141 118.700 0.019 0.000 2.727 11 N HA -0.197 4.543 4.740 0.001 0.000 0.249 11 N C 0.157 175.677 175.510 0.017 0.000 1.048 11 N CA 1.095 54.155 53.050 0.016 0.000 0.714 11 N CB -2.050 36.446 38.487 0.014 0.000 0.959 11 N HN 0.704 nan 8.380 nan 0.000 0.544 12 A N 0.947 123.779 122.820 0.019 0.000 2.566 12 A HA 0.159 4.479 4.320 0.001 0.000 0.245 12 A C 1.083 178.671 177.584 0.007 0.000 1.056 12 A CA 0.856 52.904 52.037 0.018 0.000 0.757 12 A CB 0.132 19.145 19.000 0.021 0.000 0.979 12 A HN 0.409 nan 8.150 nan 0.000 0.508 13 D N 0.070 120.471 120.400 0.003 0.000 2.540 13 D HA 0.489 5.130 4.640 0.001 0.000 0.229 13 D C -0.084 176.206 176.300 -0.017 0.000 1.250 13 D CA 0.581 54.577 54.000 -0.006 0.000 0.817 13 D CB 0.032 40.830 40.800 -0.003 0.000 1.060 13 D HN 0.744 nan 8.370 nan 0.000 0.508 14 A N -0.839 121.966 122.820 -0.025 0.000 2.609 14 A HA 0.711 5.032 4.320 0.001 0.000 0.291 14 A C -1.625 175.913 177.584 -0.078 0.000 1.096 14 A CA -0.766 51.242 52.037 -0.049 0.000 0.684 14 A CB 1.725 20.695 19.000 -0.050 0.000 1.282 14 A HN 0.343 nan 8.150 nan 0.000 0.412 15 C N 1.295 120.528 119.300 -0.111 0.000 2.782 15 C HA 0.757 5.218 4.460 0.001 0.000 0.328 15 C C -1.409 173.452 174.990 -0.215 0.000 1.145 15 C CA -0.450 58.475 59.018 -0.155 0.000 1.358 15 C CB -0.017 27.668 27.740 -0.092 0.000 1.841 15 C HN 0.694 nan 8.230 nan 0.000 0.477 16 I N 6.166 126.515 120.570 -0.367 0.000 2.389 16 I HA 0.455 4.626 4.170 0.001 0.000 0.288 16 I C -0.522 175.513 176.117 -0.137 0.000 0.999 16 I CA -0.391 60.713 61.300 -0.326 0.000 1.129 16 I CB 1.553 39.189 38.000 -0.607 0.000 1.288 16 I HN 0.508 nan 8.210 nan 0.000 0.444 17 I N 6.162 126.700 120.570 -0.053 0.000 2.328 17 I HA 0.231 4.401 4.170 0.001 0.000 0.287 17 I C -0.847 175.302 176.117 0.054 0.000 1.012 17 I CA -0.292 61.017 61.300 0.015 0.000 1.195 17 I CB 1.104 39.067 38.000 -0.061 0.000 1.350 17 I HN 0.527 nan 8.210 nan 0.000 0.464 18 W N 8.489 129.775 121.300 -0.022 0.000 2.417 18 W HA 0.491 5.152 4.660 0.001 0.000 0.315 18 W C -1.878 174.606 176.519 -0.057 0.000 1.045 18 W CA -0.990 56.320 57.345 -0.059 0.000 1.221 18 W CB 1.521 30.990 29.460 0.015 0.000 1.309 18 W HN 0.190 nan 8.180 nan 0.000 0.453 19 L N 6.129 127.358 121.223 0.011 0.000 2.295 19 L HA 0.224 4.564 4.340 0.001 0.000 0.285 19 L C 0.768 177.777 176.870 0.232 0.000 1.035 19 L CA -0.550 54.317 54.840 0.046 0.000 0.806 19 L CB 0.899 42.690 42.059 -0.447 0.000 1.214 19 L HN 0.481 nan 8.230 nan 0.000 0.426 20 H N 0.624 120.059 119.070 0.607 0.000 2.581 20 H HA 0.693 5.249 4.556 0.000 0.000 0.369 20 H C 0.444 176.193 175.328 0.701 0.000 1.351 20 H CA -0.440 56.020 56.048 0.688 0.000 1.434 20 H CB 0.232 30.344 29.762 0.583 0.000 1.558 20 H HN 0.594 nan 8.280 nan 0.000 0.608 21 G N -0.591 108.745 108.800 0.893 0.000 2.537 21 G HA2 0.352 4.313 3.960 0.001 0.000 0.297 21 G HA3 0.352 4.313 3.960 0.001 0.000 0.297 21 G C -0.724 174.530 174.900 0.589 0.000 1.310 21 G CA -0.857 44.675 45.100 0.720 0.000 1.027 21 G HN 0.789 nan 8.290 nan 0.000 0.505 22 L N 0.510 121.964 121.223 0.384 0.000 2.615 22 L HA 0.353 4.693 4.340 0.001 0.000 0.284 22 L C 1.605 178.584 176.870 0.181 0.000 1.237 22 L CA 2.003 56.970 54.840 0.212 0.000 0.905 22 L CB 0.175 42.323 42.059 0.147 0.000 1.149 22 L HN 1.511 nan 8.230 nan 0.000 0.499 23 G N 2.696 111.549 108.800 0.089 0.000 2.189 23 G HA2 -0.259 3.702 3.960 0.001 0.000 0.267 23 G HA3 -0.259 3.702 3.960 0.001 0.000 0.267 23 G C 0.513 175.394 174.900 -0.033 0.000 0.975 23 G CA 0.616 45.731 45.100 0.025 0.000 0.644 23 G HN 1.296 nan 8.290 nan 0.000 0.537 24 A N -0.589 122.209 122.820 -0.037 0.000 2.240 24 A HA 0.683 5.003 4.320 0.001 0.000 0.292 24 A C 0.118 177.326 177.584 -0.626 0.000 1.121 24 A CA 0.565 52.463 52.037 -0.232 0.000 0.851 24 A CB 0.531 19.505 19.000 -0.042 0.000 1.167 24 A HN 0.502 nan 8.150 nan 0.000 0.503 25 D N -2.175 117.948 120.400 -0.462 0.000 2.198 25 D HA 0.401 5.042 4.640 0.001 0.000 0.247 25 D C 1.443 177.596 176.300 -0.246 0.000 1.010 25 D CA -0.475 53.309 54.000 -0.361 0.000 0.880 25 D CB 1.114 41.806 40.800 -0.180 0.000 1.209 25 D HN 0.482 nan 8.370 nan 0.000 0.451 26 R N 0.631 121.099 120.500 -0.053 0.000 2.159 26 R HA -0.142 4.198 4.340 0.001 0.000 0.237 26 R C 1.304 177.675 176.300 0.118 0.000 1.131 26 R CA 1.820 58.032 56.100 0.186 0.000 0.982 26 R CB -1.032 29.378 30.300 0.184 0.000 0.868 26 R HN 0.482 nan 8.270 nan 0.000 0.453 27 T N -2.364 112.196 114.554 0.010 0.000 3.085 27 T HA -0.027 4.324 4.350 0.001 0.000 0.263 27 T C 1.020 175.666 174.700 -0.089 0.000 1.127 27 T CA 0.876 62.957 62.100 -0.032 0.000 1.103 27 T CB -0.056 68.776 68.868 -0.059 0.000 0.921 27 T HN 0.113 nan 8.240 nan 0.000 0.510 28 D N 1.297 121.636 120.400 -0.103 0.000 2.157 28 D HA -0.109 4.531 4.640 0.001 0.000 0.191 28 D C 0.788 176.788 176.300 -0.500 0.000 1.004 28 D CA 1.335 55.166 54.000 -0.282 0.000 0.854 28 D CB -0.375 40.283 40.800 -0.236 0.000 0.936 28 D HN 0.555 nan 8.370 nan 0.000 0.446 29 F N -0.176 119.665 119.950 -0.182 0.000 2.641 29 F HA 0.250 4.777 4.527 0.000 0.000 0.302 29 F C 1.830 177.395 175.800 -0.392 0.000 1.098 29 F CA -0.251 57.525 58.000 -0.373 0.000 1.318 29 F CB 0.165 38.794 39.000 -0.618 0.000 1.035 29 F HN -0.194 nan 8.300 nan 0.000 0.551 30 K N 1.321 121.625 120.400 -0.159 0.000 2.032 30 K HA -0.139 4.181 4.320 0.001 0.000 0.209 30 K C -0.877 175.584 176.600 -0.233 0.000 1.048 30 K CA 1.609 57.794 56.287 -0.169 0.000 0.927 30 K CB -0.875 31.555 32.500 -0.117 0.000 0.712 30 K HN 0.112 nan 8.250 nan 0.000 0.441 31 P HA -0.125 nan 4.420 nan 0.000 0.217 31 P C 1.335 178.471 177.300 -0.273 0.000 1.150 31 P CA 0.873 63.835 63.100 -0.230 0.000 0.832 31 P CB 0.137 31.708 31.700 -0.214 0.000 0.787 32 V N 0.218 119.941 119.914 -0.319 0.000 2.295 32 V HA -0.259 3.861 4.120 0.001 0.000 0.246 32 V C 2.436 178.240 176.094 -0.483 0.000 1.049 32 V CA 2.326 64.411 62.300 -0.358 0.000 1.024 32 V CB -1.639 29.960 31.823 -0.373 0.000 0.648 32 V HN 0.092 nan 8.190 nan 0.000 0.447 33 A N -0.294 122.161 122.820 -0.609 0.000 1.902 33 A HA -0.260 4.060 4.320 0.001 0.000 0.217 33 A C 2.128 179.206 177.584 -0.843 0.000 1.181 33 A CA 1.995 53.440 52.037 -0.986 0.000 0.623 33 A CB -0.492 18.041 19.000 -0.778 0.000 0.818 33 A HN 0.660 nan 8.150 nan 0.000 0.443 34 E N -0.169 119.747 120.200 -0.472 0.000 2.110 34 E HA -0.089 4.262 4.350 0.001 0.000 0.193 34 E C 2.291 178.736 176.600 -0.258 0.000 0.988 34 E CA 0.898 57.112 56.400 -0.310 0.000 0.804 34 E CB -0.312 29.264 29.700 -0.207 0.000 0.745 34 E HN 0.624 nan 8.360 nan 0.000 0.458 35 A N 1.308 123.973 122.820 -0.259 0.000 1.902 35 A HA -0.141 4.180 4.320 0.001 0.000 0.217 35 A C 2.187 179.672 177.584 -0.166 0.000 1.181 35 A CA 1.052 52.972 52.037 -0.196 0.000 0.623 35 A CB -0.564 18.312 19.000 -0.206 0.000 0.818 35 A HN 0.133 nan 8.150 nan 0.000 0.443 36 L N -0.878 120.218 121.223 -0.211 0.000 2.217 36 L HA -0.155 4.186 4.340 0.001 0.000 0.211 36 L C 2.658 179.540 176.870 0.021 0.000 1.107 36 L CA 0.840 55.649 54.840 -0.052 0.000 0.783 36 L CB -0.449 41.650 42.059 0.067 0.000 0.919 36 L HN 0.474 nan 8.230 nan 0.000 0.442 37 Q N -0.668 119.056 119.800 -0.125 0.000 2.291 37 Q HA -0.136 4.204 4.340 0.001 0.000 0.205 37 Q C 2.198 178.220 176.000 0.035 0.000 0.970 37 Q CA 0.922 56.745 55.803 0.033 0.000 0.876 37 Q CB 0.082 28.797 28.738 -0.037 0.000 0.935 37 Q HN 0.480 nan 8.270 nan 0.000 0.455 38 M N -0.420 119.175 119.600 -0.009 0.000 2.200 38 M HA -0.104 4.376 4.480 0.001 0.000 0.265 38 M C 2.159 178.483 176.300 0.039 0.000 1.066 38 M CA 1.062 56.366 55.300 0.006 0.000 1.127 38 M CB -0.618 31.974 32.600 -0.015 0.000 1.379 38 M HN 0.049 nan 8.290 nan 0.000 0.420 39 V N 0.041 119.988 119.914 0.055 0.000 2.548 39 V HA -0.089 4.032 4.120 0.001 0.000 0.249 39 V C 1.255 177.409 176.094 0.099 0.000 1.055 39 V CA 0.958 63.308 62.300 0.083 0.000 1.065 39 V CB -0.296 31.590 31.823 0.105 0.000 0.681 39 V HN 0.338 nan 8.190 nan 0.000 0.462 40 L N 1.827 123.126 121.223 0.127 0.000 2.457 40 L HA 0.323 4.663 4.340 0.001 0.000 0.252 40 L C -1.612 175.334 176.870 0.128 0.000 1.132 40 L CA -1.097 53.823 54.840 0.133 0.000 0.938 40 L CB 1.566 43.737 42.059 0.186 0.000 1.246 40 L HN 0.059 nan 8.230 nan 0.000 0.476 41 P HA -0.119 nan 4.420 nan 0.000 0.228 41 P C 0.852 178.194 177.300 0.070 0.000 1.151 41 P CA 0.866 64.009 63.100 0.072 0.000 0.770 41 P CB 0.364 32.093 31.700 0.048 0.000 0.786 42 S N -2.896 112.844 115.700 0.066 0.000 2.602 42 S HA 0.193 4.663 4.470 0.001 0.000 0.240 42 S C 0.423 175.054 174.600 0.050 0.000 0.992 42 S CA -0.405 57.825 58.200 0.050 0.000 0.971 42 S CB -0.626 62.593 63.200 0.031 0.000 0.855 42 S HN -0.117 nan 8.310 nan 0.000 0.481 43 T N 3.194 117.797 114.554 0.083 0.000 2.771 43 T HA 0.414 4.764 4.350 0.001 0.000 0.281 43 T C -0.248 174.508 174.700 0.093 0.000 0.982 43 T CA -0.606 61.518 62.100 0.039 0.000 0.978 43 T CB 1.309 70.184 68.868 0.011 0.000 0.930 43 T HN 0.449 nan 8.240 nan 0.000 0.447 44 R N 2.666 123.173 120.500 0.011 0.000 2.459 44 R HA 0.483 4.823 4.340 0.001 0.000 0.281 44 R C -1.351 174.941 176.300 -0.013 0.000 1.050 44 R CA -0.283 55.864 56.100 0.079 0.000 1.055 44 R CB 0.432 30.755 30.300 0.038 0.000 1.045 44 R HN 0.414 nan 8.270 nan 0.000 0.495 45 F N 3.917 123.896 119.950 0.048 0.000 2.520 45 F HA 0.500 5.027 4.527 0.000 0.000 0.322 45 F C -0.091 175.749 175.800 0.068 0.000 1.103 45 F CA -0.701 57.341 58.000 0.069 0.000 0.926 45 F CB 1.828 40.862 39.000 0.057 0.000 1.154 45 F HN 0.285 nan 8.300 nan 0.000 0.453 46 I N 4.958 125.655 120.570 0.213 0.000 2.410 46 I HA 0.348 4.518 4.170 0.001 0.000 0.286 46 I C -1.110 175.137 176.117 0.216 0.000 1.009 46 I CA -0.512 60.888 61.300 0.167 0.000 1.111 46 I CB 1.618 39.673 38.000 0.092 0.000 1.262 46 I HN 0.358 nan 8.210 nan 0.000 0.443 47 L N 8.586 129.942 121.223 0.222 0.000 2.356 47 L HA 0.450 4.790 4.340 0.001 0.000 0.264 47 L C -2.340 174.695 176.870 0.274 0.000 1.029 47 L CA -1.699 53.304 54.840 0.273 0.000 0.897 47 L CB 0.927 43.136 42.059 0.251 0.000 1.256 47 L HN 0.266 nan 8.230 nan 0.000 0.444 48 P HA 0.090 nan 4.420 nan 0.000 0.276 48 P C -1.106 176.473 177.300 0.464 0.000 1.252 48 P CA -0.514 62.792 63.100 0.343 0.000 0.802 48 P CB 1.313 33.222 31.700 0.348 0.000 1.035 49 Q N 0.894 120.895 119.800 0.335 0.000 2.307 49 Q HA 0.555 4.896 4.340 0.001 0.000 0.262 49 Q C -0.865 175.114 176.000 -0.036 0.000 0.961 49 Q CA -0.732 55.218 55.803 0.245 0.000 0.882 49 Q CB 0.938 29.743 28.738 0.111 0.000 1.264 49 Q HN 0.547 nan 8.270 nan 0.000 0.446 50 A N 6.309 128.873 122.820 -0.427 0.000 2.462 50 A HA 0.497 4.817 4.320 0.001 0.000 0.243 50 A C -2.140 175.185 177.584 -0.432 0.000 1.076 50 A CA -0.997 50.312 52.037 -1.213 0.000 0.773 50 A CB -0.373 17.581 19.000 -1.743 0.000 1.010 50 A HN 0.769 nan 8.150 nan 0.000 0.493 51 P HA 0.133 nan 4.420 nan 0.000 0.274 51 P C -0.457 176.770 177.300 -0.121 0.000 1.237 51 P CA -0.214 62.812 63.100 -0.123 0.000 0.793 51 P CB 0.718 32.390 31.700 -0.047 0.000 0.977 52 S N 1.495 117.155 115.700 -0.067 0.000 2.448 52 S HA 0.234 4.704 4.470 0.001 0.000 0.279 52 S C 0.296 174.881 174.600 -0.025 0.000 1.195 52 S CA -0.389 57.782 58.200 -0.047 0.000 1.051 52 S CB -0.139 63.045 63.200 -0.026 0.000 0.948 52 S HN 0.434 nan 8.310 nan 0.000 0.493 53 Q N 1.450 121.236 119.800 -0.022 0.000 2.565 53 Q HA 0.779 5.119 4.340 0.001 0.000 0.294 53 Q C -1.203 174.802 176.000 0.008 0.000 1.005 53 Q CA -1.411 54.390 55.803 -0.003 0.000 0.771 53 Q CB 1.474 30.211 28.738 -0.002 0.000 1.486 53 Q HN 0.503 nan 8.270 nan 0.000 0.422 54 A N 0.793 123.619 122.820 0.010 0.000 2.477 54 A HA 0.470 4.791 4.320 0.001 0.000 0.246 54 A C -0.323 177.267 177.584 0.010 0.000 1.078 54 A CA -0.306 51.738 52.037 0.011 0.000 0.770 54 A CB 0.298 19.291 19.000 -0.013 0.000 1.011 54 A HN 0.398 nan 8.150 nan 0.000 0.494 55 V N 3.948 123.876 119.914 0.023 0.000 2.326 55 V HA 0.155 4.275 4.120 0.001 0.000 0.281 55 V C 1.173 177.267 176.094 0.001 0.000 1.015 55 V CA -0.061 62.248 62.300 0.014 0.000 0.823 55 V CB 0.717 32.559 31.823 0.031 0.000 1.009 55 V HN 1.103 nan 8.190 nan 0.000 0.436 56 T N 3.425 117.963 114.554 -0.027 0.000 2.607 56 T HA -0.209 4.141 4.350 0.001 0.000 0.267 56 T C 1.917 176.570 174.700 -0.078 0.000 1.049 56 T CA 2.208 64.277 62.100 -0.051 0.000 1.162 56 T CB -0.074 68.761 68.868 -0.054 0.000 0.863 56 T HN 0.457 nan 8.240 nan 0.000 0.424 57 V N 2.215 122.037 119.914 -0.155 0.000 2.944 57 V HA -0.144 3.976 4.120 0.001 0.000 0.265 57 V C 1.459 177.488 176.094 -0.108 0.000 1.125 57 V CA 1.589 63.699 62.300 -0.317 0.000 1.145 57 V CB -0.621 30.785 31.823 -0.695 0.000 0.725 57 V HN 0.413 nan 8.190 nan 0.000 0.510 58 N N 0.004 118.724 118.700 0.033 0.000 2.254 58 N HA 0.232 4.973 4.740 0.001 0.000 0.190 58 N C 1.236 176.907 175.510 0.269 0.000 1.107 58 N CA 1.007 54.167 53.050 0.185 0.000 0.869 58 N CB 1.124 39.737 38.487 0.209 0.000 0.983 58 N HN 0.595 nan 8.380 nan 0.000 0.487 59 G N -0.984 107.889 108.800 0.123 0.000 2.173 59 G HA2 -0.025 3.935 3.960 0.001 0.000 0.142 59 G HA3 -0.025 3.935 3.960 0.001 0.000 0.142 59 G C 0.697 175.450 174.900 -0.246 0.000 1.019 59 G CA 0.066 45.175 45.100 0.014 0.000 0.699 59 G HN 0.542 nan 8.290 nan 0.000 0.495 60 G N -1.398 107.326 108.800 -0.128 0.000 2.179 60 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 60 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 60 G C 0.563 175.358 174.900 -0.176 0.000 0.977 60 G CA 0.481 45.478 45.100 -0.173 0.000 0.641 60 G HN 1.083 nan 8.290 nan 0.000 0.533 61 W N -0.368 120.930 121.300 -0.004 0.000 2.137 61 W HA 0.477 5.138 4.660 0.001 0.000 0.344 61 W C 0.749 177.261 176.519 -0.011 0.000 1.286 61 W CA -0.558 56.784 57.345 -0.005 0.000 1.240 61 W CB 0.646 30.106 29.460 0.000 0.000 1.141 61 W HN 0.098 nan 8.180 nan 0.000 0.579 62 V N 5.360 125.425 119.914 0.252 0.000 2.465 62 V HA 0.520 4.640 4.120 0.001 0.000 0.279 62 V C 0.337 176.492 176.094 0.101 0.000 1.045 62 V CA -0.693 61.683 62.300 0.127 0.000 0.938 62 V CB 0.517 32.392 31.823 0.087 0.000 0.986 62 V HN 0.585 nan 8.190 nan 0.000 0.467 63 M N 4.509 124.137 119.600 0.047 0.000 2.833 63 M HA 0.621 5.101 4.480 0.001 0.000 0.270 63 M C -3.257 173.023 176.300 -0.033 0.000 1.209 63 M CA -2.015 53.292 55.300 0.010 0.000 0.826 63 M CB 2.117 34.731 32.600 0.022 0.000 1.657 63 M HN 0.176 nan 8.290 nan 0.000 0.492 64 P HA 0.173 nan 4.420 nan 0.000 0.263 64 P C -1.107 176.111 177.300 -0.137 0.000 1.195 64 P CA 0.437 63.466 63.100 -0.119 0.000 0.762 64 P CB 0.646 32.273 31.700 -0.121 0.000 0.799 65 S N 2.624 118.182 115.700 -0.236 0.000 2.562 65 S HA 0.296 4.767 4.470 0.001 0.000 0.274 65 S C -0.351 174.086 174.600 -0.272 0.000 1.160 65 S CA -0.649 57.410 58.200 -0.236 0.000 0.933 65 S CB 0.306 63.434 63.200 -0.121 0.000 1.100 65 S HN 0.348 nan 8.310 nan 0.000 0.468 66 W N 3.402 124.634 121.300 -0.113 0.000 2.770 66 W HA 0.264 4.924 4.660 0.000 0.000 0.256 66 W C 0.258 176.814 176.519 0.062 0.000 1.291 66 W CA -0.117 57.208 57.345 -0.034 0.000 1.396 66 W CB 0.173 29.631 29.460 -0.003 0.000 1.114 66 W HN 0.742 nan 8.180 nan 0.000 0.637 67 Y N -3.113 117.301 120.300 0.191 0.000 2.583 67 Y HA 0.276 4.826 4.550 0.000 0.000 0.330 67 Y C -1.119 174.826 175.900 0.075 0.000 1.185 67 Y CA -2.377 55.786 58.100 0.106 0.000 1.107 67 Y CB -0.072 38.431 38.460 0.072 0.000 1.344 67 Y HN -0.361 nan 8.280 nan 0.000 0.463 68 D N 2.181 122.696 120.400 0.192 0.000 2.414 68 D HA 0.300 4.941 4.640 0.001 0.000 0.242 68 D C -0.644 175.763 176.300 0.179 0.000 1.129 68 D CA 0.423 54.488 54.000 0.109 0.000 0.885 68 D CB 0.767 41.613 40.800 0.075 0.000 1.198 68 D HN 0.632 nan 8.370 nan 0.000 0.437 69 I N 4.949 125.566 120.570 0.078 0.000 2.382 69 I HA 0.079 4.249 4.170 0.001 0.000 0.285 69 I C 1.086 177.184 176.117 -0.032 0.000 1.007 69 I CA -0.503 60.843 61.300 0.078 0.000 1.142 69 I CB 1.473 39.498 38.000 0.042 0.000 1.289 69 I HN 0.348 nan 8.210 nan 0.000 0.453 70 L N 5.729 126.941 121.223 -0.018 0.000 2.313 70 L HA 0.325 4.665 4.340 0.001 0.000 0.214 70 L C 0.919 177.713 176.870 -0.128 0.000 1.119 70 L CA 0.336 55.141 54.840 -0.060 0.000 0.809 70 L CB -0.311 41.737 42.059 -0.019 0.000 0.933 70 L HN 0.692 nan 8.230 nan 0.000 0.449 71 A N -2.038 120.684 122.820 -0.164 0.000 2.601 71 A HA 0.523 4.844 4.320 0.001 0.000 0.291 71 A C -0.513 176.922 177.584 -0.248 0.000 1.075 71 A CA -0.607 51.298 52.037 -0.221 0.000 0.671 71 A CB 0.305 19.269 19.000 -0.059 0.000 1.277 71 A HN -0.041 nan 8.150 nan 0.000 0.417 72 F N 0.671 120.634 119.950 0.021 0.000 2.416 72 F HA 0.286 4.813 4.527 0.001 0.000 0.296 72 F C 1.432 177.229 175.800 -0.005 0.000 1.099 72 F CA 1.593 59.595 58.000 0.002 0.000 1.427 72 F CB 0.417 39.413 39.000 -0.006 0.000 1.079 72 F HN 0.477 nan 8.300 nan 0.000 0.536 73 S N -0.617 115.175 115.700 0.153 0.000 2.566 73 S HA 0.550 5.020 4.470 0.001 0.000 0.273 73 S C -2.844 171.795 174.600 0.063 0.000 1.157 73 S CA -1.314 56.942 58.200 0.093 0.000 0.938 73 S CB 0.882 64.134 63.200 0.087 0.000 1.087 73 S HN -0.238 nan 8.310 nan 0.000 0.474 74 P HA 0.379 nan 4.420 nan 0.000 0.275 74 P C 0.443 177.786 177.300 0.071 0.000 1.228 74 P CA -0.474 62.659 63.100 0.055 0.000 0.786 74 P CB 0.679 32.407 31.700 0.047 0.000 0.927 75 A N 2.365 125.236 122.820 0.085 0.000 2.067 75 A HA -0.176 4.144 4.320 0.001 0.000 0.219 75 A C 2.062 179.765 177.584 0.198 0.000 1.158 75 A CA 1.241 53.361 52.037 0.139 0.000 0.661 75 A CB -0.706 18.369 19.000 0.126 0.000 0.801 75 A HN 0.421 nan 8.150 nan 0.000 0.452 76 R N 0.610 121.183 120.500 0.121 0.000 2.280 76 R HA 0.111 4.451 4.340 0.001 0.000 0.207 76 R C 0.885 177.215 176.300 0.050 0.000 1.043 76 R CA 0.906 57.051 56.100 0.075 0.000 1.006 76 R CB -0.855 29.476 30.300 0.051 0.000 0.885 76 R HN 0.285 nan 8.270 nan 0.000 0.467 77 A N 2.174 125.030 122.820 0.060 0.000 2.906 77 A HA 0.337 4.658 4.320 0.001 0.000 0.289 77 A C 0.137 177.754 177.584 0.056 0.000 1.675 77 A CA -0.384 51.677 52.037 0.040 0.000 1.372 77 A CB -1.251 17.765 19.000 0.026 0.000 1.091 77 A HN 0.517 nan 8.150 nan 0.000 0.579 78 I N -2.397 118.197 120.570 0.040 0.000 3.108 78 I HA 0.554 4.725 4.170 0.001 0.000 0.312 78 I C -0.755 175.382 176.117 0.032 0.000 1.095 78 I CA -1.189 60.153 61.300 0.070 0.000 1.000 78 I CB 1.951 39.946 38.000 -0.008 0.000 1.229 78 I HN 0.146 nan 8.210 nan 0.000 0.454 79 D N 2.557 123.006 120.400 0.082 0.000 2.422 79 D HA 0.076 4.716 4.640 0.001 0.000 0.227 79 D C 0.637 176.936 176.300 -0.001 0.000 1.190 79 D CA 0.240 54.270 54.000 0.050 0.000 0.905 79 D CB 1.140 41.992 40.800 0.087 0.000 1.034 79 D HN 0.804 nan 8.370 nan 0.000 0.507 80 E N 2.635 122.803 120.200 -0.054 0.000 2.268 80 E HA -0.164 4.186 4.350 0.001 0.000 0.195 80 E C 0.591 177.155 176.600 -0.060 0.000 0.995 80 E CA 0.813 57.144 56.400 -0.115 0.000 0.836 80 E CB 0.413 30.052 29.700 -0.102 0.000 0.763 80 E HN 0.428 nan 8.360 nan 0.000 0.491 81 D N 0.462 120.858 120.400 -0.006 0.000 2.117 81 D HA -0.144 4.496 4.640 0.001 0.000 0.198 81 D C 1.876 178.203 176.300 0.044 0.000 0.982 81 D CA 0.895 54.907 54.000 0.020 0.000 0.828 81 D CB -0.114 40.703 40.800 0.027 0.000 0.967 81 D HN 0.344 nan 8.370 nan 0.000 0.464 82 Q N -0.036 119.805 119.800 0.068 0.000 2.079 82 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 82 Q C 2.247 178.337 176.000 0.150 0.000 0.974 82 Q CA 0.515 56.391 55.803 0.122 0.000 0.840 82 Q CB -0.107 28.726 28.738 0.159 0.000 0.898 82 Q HN 0.179 nan 8.270 nan 0.000 0.430 83 L N 1.531 122.805 121.223 0.086 0.000 2.012 83 L HA -0.189 4.151 4.340 0.001 0.000 0.210 83 L C 1.639 178.503 176.870 -0.009 0.000 1.073 83 L CA 1.814 56.644 54.840 -0.017 0.000 0.748 83 L CB -0.652 41.164 42.059 -0.405 0.000 0.891 83 L HN 0.129 nan 8.230 nan 0.000 0.431 84 N N 0.049 118.743 118.700 -0.010 0.000 2.244 84 N HA -0.097 4.643 4.740 0.001 0.000 0.183 84 N C 1.806 177.365 175.510 0.081 0.000 1.016 84 N CA 1.371 54.458 53.050 0.063 0.000 0.866 84 N CB -0.307 38.222 38.487 0.070 0.000 0.980 84 N HN 0.563 nan 8.380 nan 0.000 0.430 85 A N 0.505 123.377 122.820 0.086 0.000 1.877 85 A HA -0.083 4.237 4.320 0.001 0.000 0.216 85 A C 2.524 180.182 177.584 0.125 0.000 1.186 85 A CA 1.659 53.755 52.037 0.098 0.000 0.620 85 A CB -0.688 18.374 19.000 0.102 0.000 0.822 85 A HN 0.241 nan 8.150 nan 0.000 0.443 86 S N -0.200 115.601 115.700 0.168 0.000 2.368 86 S HA -0.042 4.429 4.470 0.001 0.000 0.225 86 S C 2.308 176.944 174.600 0.060 0.000 1.030 86 S CA 1.166 59.491 58.200 0.209 0.000 0.999 86 S CB -0.472 62.929 63.200 0.334 0.000 0.844 86 S HN 0.799 nan 8.310 nan 0.000 0.459 87 A N 1.958 124.806 122.820 0.047 0.000 1.940 87 A HA -0.176 4.144 4.320 0.001 0.000 0.219 87 A C 1.777 179.367 177.584 0.010 0.000 1.176 87 A CA 1.732 53.779 52.037 0.017 0.000 0.631 87 A CB -0.637 18.430 19.000 0.110 0.000 0.814 87 A HN 0.355 nan 8.150 nan 0.000 0.446 88 D N -0.517 119.911 120.400 0.046 0.000 2.178 88 D HA -0.130 4.510 4.640 0.001 0.000 0.202 88 D C 2.131 178.447 176.300 0.027 0.000 0.974 88 D CA 1.148 55.173 54.000 0.041 0.000 0.841 88 D CB -0.333 40.502 40.800 0.058 0.000 0.953 88 D HN 0.616 nan 8.370 nan 0.000 0.478 89 Q N 0.111 119.939 119.800 0.047 0.000 2.124 89 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 89 Q C 2.328 178.328 176.000 0.000 0.000 0.977 89 Q CA 0.783 56.620 55.803 0.058 0.000 0.850 89 Q CB 0.192 29.014 28.738 0.141 0.000 0.901 89 Q HN 0.177 nan 8.270 nan 0.000 0.429 90 V N 0.963 120.841 119.914 -0.060 0.000 2.453 90 V HA -0.222 3.898 4.120 0.001 0.000 0.247 90 V C 2.155 178.148 176.094 -0.168 0.000 1.048 90 V CA 1.059 63.281 62.300 -0.131 0.000 1.049 90 V CB -0.392 31.312 31.823 -0.198 0.000 0.672 90 V HN 0.348 nan 8.190 nan 0.000 0.457 91 I N 0.975 121.449 120.570 -0.160 0.000 2.226 91 I HA -0.218 3.952 4.170 0.001 0.000 0.245 91 I C 2.702 178.742 176.117 -0.128 0.000 1.100 91 I CA 1.939 63.106 61.300 -0.221 0.000 1.374 91 I CB -1.663 36.297 38.000 -0.066 0.000 1.057 91 I HN 0.311 nan 8.210 nan 0.000 0.413 92 A N 0.845 123.635 122.820 -0.051 0.000 1.933 92 A HA -0.149 4.171 4.320 0.001 0.000 0.218 92 A C 2.413 179.979 177.584 -0.030 0.000 1.175 92 A CA 1.258 53.286 52.037 -0.016 0.000 0.628 92 A CB -0.764 18.243 19.000 0.013 0.000 0.814 92 A HN 0.405 nan 8.150 nan 0.000 0.444 93 L N -0.677 120.518 121.223 -0.047 0.000 2.056 93 L HA -0.143 4.197 4.340 0.001 0.000 0.207 93 L C 2.457 179.282 176.870 -0.075 0.000 1.078 93 L CA 1.073 55.888 54.840 -0.042 0.000 0.749 93 L CB -0.500 41.538 42.059 -0.035 0.000 0.901 93 L HN 0.371 nan 8.230 nan 0.000 0.433 94 I N -0.186 120.296 120.570 -0.146 0.000 2.179 94 I HA -0.288 3.882 4.170 0.001 0.000 0.242 94 I C 2.109 178.174 176.117 -0.088 0.000 1.088 94 I CA 1.210 62.401 61.300 -0.182 0.000 1.357 94 I CB -0.409 37.332 38.000 -0.431 0.000 1.051 94 I HN 0.256 nan 8.210 nan 0.000 0.409 95 D N 0.552 120.918 120.400 -0.057 0.000 2.144 95 D HA -0.223 4.418 4.640 0.001 0.000 0.199 95 D C 2.031 178.338 176.300 0.012 0.000 0.984 95 D CA 1.133 55.147 54.000 0.022 0.000 0.834 95 D CB -0.225 40.603 40.800 0.047 0.000 0.955 95 D HN 0.405 nan 8.370 nan 0.000 0.465 96 E N 0.210 120.408 120.200 -0.002 0.000 2.077 96 E HA -0.182 4.168 4.350 0.001 0.000 0.193 96 E C 1.850 178.450 176.600 0.001 0.000 0.989 96 E CA 0.789 57.191 56.400 0.004 0.000 0.800 96 E CB 0.244 29.947 29.700 0.004 0.000 0.746 96 E HN 0.157 nan 8.360 nan 0.000 0.452 97 Q N 0.246 120.039 119.800 -0.011 0.000 2.119 97 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 97 Q C 2.201 178.198 176.000 -0.005 0.000 0.972 97 Q CA 1.113 56.909 55.803 -0.012 0.000 0.847 97 Q CB -0.275 28.446 28.738 -0.028 0.000 0.903 97 Q HN 0.305 nan 8.270 nan 0.000 0.433 98 R N 0.397 120.898 120.500 0.002 0.000 2.096 98 R HA -0.026 4.314 4.340 0.001 0.000 0.235 98 R C 2.209 178.516 176.300 0.011 0.000 1.127 98 R CA 1.123 57.231 56.100 0.013 0.000 0.968 98 R CB -0.398 29.923 30.300 0.036 0.000 0.861 98 R HN 0.190 nan 8.270 nan 0.000 0.440 99 A N 1.423 124.251 122.820 0.013 0.000 2.070 99 A HA -0.151 4.169 4.320 0.001 0.000 0.220 99 A C 1.646 179.235 177.584 0.008 0.000 1.159 99 A CA 1.243 53.287 52.037 0.012 0.000 0.656 99 A CB -0.138 18.870 19.000 0.014 0.000 0.800 99 A HN 0.204 nan 8.150 nan 0.000 0.453 100 K N -1.640 118.764 120.400 0.006 0.000 2.444 100 K HA 0.245 4.565 4.320 0.001 0.000 0.193 100 K C 0.976 177.578 176.600 0.003 0.000 1.024 100 K CA 0.478 56.768 56.287 0.005 0.000 1.077 100 K CB 0.100 32.603 32.500 0.005 0.000 0.833 100 K HN 0.617 nan 8.250 nan 0.000 0.517 101 G N 1.240 110.041 108.800 0.002 0.000 2.163 101 G HA2 -0.169 3.792 3.960 0.001 0.000 0.213 101 G HA3 -0.169 3.792 3.960 0.001 0.000 0.213 101 G C -0.061 174.837 174.900 -0.004 0.000 0.991 101 G CA -0.592 44.507 45.100 -0.001 0.000 0.653 101 G HN 0.087 nan 8.290 nan 0.000 0.518 102 I N 1.966 122.532 120.570 -0.006 0.000 2.396 102 I HA 0.548 4.718 4.170 0.001 0.000 0.289 102 I C 1.238 177.348 176.117 -0.012 0.000 1.056 102 I CA -0.600 60.692 61.300 -0.012 0.000 1.365 102 I CB 0.476 38.464 38.000 -0.019 0.000 1.407 102 I HN 0.393 nan 8.210 nan 0.000 0.509 103 A N 5.242 128.053 122.820 -0.015 0.000 2.462 103 A HA 0.412 4.732 4.320 0.001 0.000 0.243 103 A C 1.402 178.976 177.584 -0.016 0.000 1.076 103 A CA 0.356 52.384 52.037 -0.015 0.000 0.773 103 A CB 0.350 19.338 19.000 -0.020 0.000 1.010 103 A HN 0.935 nan 8.150 nan 0.000 0.493 104 A N 1.662 124.478 122.820 -0.007 0.000 1.978 104 A HA -0.116 4.204 4.320 0.001 0.000 0.220 104 A C 1.612 179.185 177.584 -0.018 0.000 1.170 104 A CA 2.062 54.102 52.037 0.004 0.000 0.636 104 A CB -0.506 18.509 19.000 0.024 0.000 0.810 104 A HN 0.854 nan 8.150 nan 0.000 0.448 105 E N -0.329 119.853 120.200 -0.029 0.000 2.333 105 E HA -0.085 4.265 4.350 0.001 0.000 0.198 105 E C 1.395 177.970 176.600 -0.042 0.000 1.007 105 E CA 0.804 57.180 56.400 -0.039 0.000 0.845 105 E CB -0.119 29.556 29.700 -0.042 0.000 0.766 105 E HN 0.594 nan 8.360 nan 0.000 0.507 106 R N 0.047 120.524 120.500 -0.039 0.000 2.633 106 R HA 0.354 4.694 4.340 0.001 0.000 0.348 106 R C -0.354 175.914 176.300 -0.053 0.000 1.100 106 R CA -0.094 55.979 56.100 -0.045 0.000 1.068 106 R CB 0.538 30.815 30.300 -0.039 0.000 1.351 106 R HN 0.078 nan 8.270 nan 0.000 0.575 107 I N 1.538 122.077 120.570 -0.052 0.000 2.389 107 I HA 0.394 4.564 4.170 0.001 0.000 0.288 107 I C -0.413 175.664 176.117 -0.066 0.000 0.999 107 I CA -0.676 60.583 61.300 -0.069 0.000 1.129 107 I CB 1.837 39.796 38.000 -0.068 0.000 1.288 107 I HN -0.067 nan 8.210 nan 0.000 0.444 108 I N 6.712 127.237 120.570 -0.074 0.000 2.509 108 I HA 0.433 4.603 4.170 0.001 0.000 0.293 108 I C -0.479 175.582 176.117 -0.093 0.000 1.020 108 I CA -0.682 60.590 61.300 -0.046 0.000 1.088 108 I CB 2.117 40.131 38.000 0.024 0.000 1.267 108 I HN 0.308 nan 8.210 nan 0.000 0.430 109 L N 5.161 126.314 121.223 -0.116 0.000 2.360 109 L HA 0.859 5.199 4.340 0.001 0.000 0.271 109 L C -0.026 176.684 176.870 -0.267 0.000 1.057 109 L CA -0.554 54.178 54.840 -0.181 0.000 0.803 109 L CB 1.647 43.592 42.059 -0.190 0.000 1.207 109 L HN 0.680 nan 8.230 nan 0.000 0.445 110 A N 1.103 123.680 122.820 -0.406 0.000 2.549 110 A HA 0.912 5.232 4.320 0.001 0.000 0.297 110 A C -0.629 176.448 177.584 -0.845 0.000 1.061 110 A CA -0.255 51.325 52.037 -0.761 0.000 0.690 110 A CB 2.050 20.292 19.000 -1.263 0.000 1.287 110 A HN 0.787 nan 8.150 nan 0.000 0.402 111 G N -0.359 107.950 108.800 -0.820 0.000 2.742 111 G HA2 0.588 4.548 3.960 0.001 0.000 0.296 111 G HA3 0.588 4.548 3.960 0.001 0.000 0.296 111 G C -1.782 172.919 174.900 -0.331 0.000 1.436 111 G CA -0.465 44.306 45.100 -0.549 0.000 0.928 111 G HN 1.196 nan 8.290 nan 0.000 0.520 112 F N 2.393 122.194 119.950 -0.248 0.000 2.458 112 F HA 0.652 5.180 4.527 0.001 0.000 0.336 112 F C 1.041 176.902 175.800 0.101 0.000 1.114 112 F CA 0.759 58.740 58.000 -0.032 0.000 0.987 112 F CB 2.022 41.142 39.000 0.198 0.000 1.130 112 F HN 0.921 nan 8.300 nan 0.000 0.458 113 S N 2.758 118.159 115.700 -0.499 0.000 4.110 113 S HA -0.445 4.026 4.470 0.001 0.000 0.573 113 S C 1.671 176.363 174.600 0.153 0.000 1.936 113 S CA 1.868 59.997 58.200 -0.120 0.000 4.227 113 S CB -1.502 61.702 63.200 0.007 0.000 0.327 113 S HN 0.983 nan 8.310 nan 0.000 0.532 114 Q N 0.650 120.618 119.800 0.280 0.000 2.133 114 Q HA -0.156 4.184 4.340 0.001 0.000 0.208 114 Q C 2.192 178.316 176.000 0.207 0.000 0.991 114 Q CA 2.114 58.091 55.803 0.291 0.000 0.867 114 Q CB -1.035 27.829 28.738 0.210 0.000 0.911 114 Q HN 0.790 nan 8.270 nan 0.000 0.417 115 G N -0.638 108.265 108.800 0.171 0.000 2.432 115 G HA2 -0.203 3.757 3.960 0.001 0.000 0.219 115 G HA3 -0.203 3.757 3.960 0.001 0.000 0.219 115 G C 1.239 176.002 174.900 -0.230 0.000 1.135 115 G CA 0.700 45.697 45.100 -0.172 0.000 0.767 115 G HN 0.525 nan 8.290 nan 0.000 0.550 116 G N 0.896 109.618 108.800 -0.131 0.000 2.421 116 G HA2 0.116 4.077 3.960 0.001 0.000 0.217 116 G HA3 0.116 4.077 3.960 0.001 0.000 0.217 116 G C 1.979 176.770 174.900 -0.182 0.000 1.143 116 G CA 1.315 46.304 45.100 -0.184 0.000 0.784 116 G HN 0.582 nan 8.290 nan 0.000 0.541 117 A N 0.200 122.919 122.820 -0.168 0.000 1.969 117 A HA 0.130 4.450 4.320 0.001 0.000 0.218 117 A C 2.562 180.022 177.584 -0.208 0.000 1.169 117 A CA 1.635 53.496 52.037 -0.293 0.000 0.635 117 A CB -0.431 18.320 19.000 -0.415 0.000 0.810 117 A HN 0.229 nan 8.150 nan 0.000 0.445 118 V N 0.309 120.132 119.914 -0.152 0.000 2.307 118 V HA -0.233 3.888 4.120 0.001 0.000 0.245 118 V C 2.741 178.742 176.094 -0.156 0.000 1.045 118 V CA 2.040 64.236 62.300 -0.173 0.000 1.024 118 V CB -0.945 30.655 31.823 -0.372 0.000 0.651 118 V HN 0.580 nan 8.190 nan 0.000 0.449 119 V N -1.839 117.946 119.914 -0.214 0.000 2.427 119 V HA -0.157 3.963 4.120 0.001 0.000 0.248 119 V C 2.216 178.283 176.094 -0.046 0.000 1.051 119 V CA 1.613 63.810 62.300 -0.172 0.000 1.048 119 V CB -0.859 30.820 31.823 -0.239 0.000 0.666 119 V HN 0.428 nan 8.190 nan 0.000 0.456 120 L N -0.031 121.189 121.223 -0.005 0.000 2.046 120 L HA -0.143 4.198 4.340 0.001 0.000 0.208 120 L C 2.795 179.868 176.870 0.338 0.000 1.077 120 L CA 2.325 57.292 54.840 0.212 0.000 0.747 120 L CB -0.818 41.231 42.059 -0.017 0.000 0.896 120 L HN 0.444 nan 8.230 nan 0.000 0.432 121 H N -0.473 118.626 119.070 0.049 0.000 2.353 121 H HA -0.145 4.411 4.556 0.000 0.000 0.300 121 H C 2.193 177.570 175.328 0.081 0.000 1.090 121 H CA 2.076 58.181 56.048 0.096 0.000 1.327 121 H CB 0.033 29.757 29.762 -0.064 0.000 1.383 121 H HN 0.125 nan 8.280 nan 0.000 0.508 122 T N -0.105 114.468 114.554 0.033 0.000 2.674 122 T HA -0.151 4.199 4.350 0.001 0.000 0.265 122 T C 2.207 176.873 174.700 -0.057 0.000 1.039 122 T CA 1.517 63.594 62.100 -0.038 0.000 1.150 122 T CB -0.696 68.118 68.868 -0.089 0.000 0.864 122 T HN 0.536 nan 8.240 nan 0.000 0.427 123 A N 0.120 122.881 122.820 -0.098 0.000 1.968 123 A HA 0.135 4.455 4.320 0.001 0.000 0.217 123 A C 1.615 178.945 177.584 -0.423 0.000 1.169 123 A CA 1.110 52.982 52.037 -0.275 0.000 0.638 123 A CB -0.511 18.198 19.000 -0.486 0.000 0.812 123 A HN 0.514 nan 8.150 nan 0.000 0.446 124 F N -1.915 118.046 119.950 0.018 0.000 2.706 124 F HA 0.290 4.817 4.527 0.000 0.000 0.308 124 F C 2.057 177.702 175.800 -0.258 0.000 1.095 124 F CA -0.022 57.909 58.000 -0.115 0.000 1.244 124 F CB 0.613 39.532 39.000 -0.135 0.000 1.063 124 F HN -0.002 nan 8.300 nan 0.000 0.582 125 R N -1.082 119.336 120.500 -0.137 0.000 2.435 125 R HA 0.325 4.665 4.340 0.001 0.000 0.221 125 R C 1.658 177.781 176.300 -0.295 0.000 0.885 125 R CA 0.193 56.121 56.100 -0.287 0.000 1.018 125 R CB 0.542 30.515 30.300 -0.546 0.000 1.259 125 R HN 0.204 nan 8.270 nan 0.000 0.597 126 R N -1.091 119.270 120.500 -0.232 0.000 2.610 126 R HA 0.152 4.492 4.340 0.001 0.000 0.171 126 R C -0.270 176.051 176.300 0.035 0.000 0.892 126 R CA -0.179 55.865 56.100 -0.094 0.000 1.086 126 R CB 0.369 30.633 30.300 -0.061 0.000 1.320 126 R HN -0.108 nan 8.270 nan 0.000 0.582 127 Y N 1.697 121.957 120.300 -0.068 0.000 2.569 127 Y HA 0.099 4.649 4.550 0.000 0.000 0.332 127 Y C 0.828 176.776 175.900 0.079 0.000 1.120 127 Y CA -0.299 57.791 58.100 -0.016 0.000 1.416 127 Y CB 1.195 39.628 38.460 -0.045 0.000 1.210 127 Y HN 0.312 nan 8.280 nan 0.000 0.528 128 A N 4.276 126.919 122.820 -0.295 0.000 1.902 128 A HA -0.176 4.144 4.320 0.001 0.000 0.217 128 A C 1.079 178.466 177.584 -0.328 0.000 1.181 128 A CA 1.078 53.004 52.037 -0.185 0.000 0.623 128 A CB -0.536 18.343 19.000 -0.203 0.000 0.818 128 A HN 0.713 nan 8.150 nan 0.000 0.443 129 Q N 1.346 120.724 119.800 -0.702 0.000 2.293 129 Q HA 0.270 4.610 4.340 0.001 0.000 0.263 129 Q C -2.571 173.249 176.000 -0.299 0.000 1.002 129 Q CA -2.567 52.944 55.803 -0.486 0.000 0.910 129 Q CB 0.581 29.057 28.738 -0.437 0.000 1.185 129 Q HN 0.281 nan 8.270 nan 0.000 0.401 130 P HA -0.014 nan 4.420 nan 0.000 0.268 130 P C -0.751 176.484 177.300 -0.107 0.000 1.204 130 P CA 0.266 63.191 63.100 -0.291 0.000 0.768 130 P CB 0.763 32.251 31.700 -0.353 0.000 0.842 131 L N 1.827 123.004 121.223 -0.077 0.000 2.472 131 L HA 0.421 4.761 4.340 0.001 0.000 0.256 131 L C 2.254 179.094 176.870 -0.050 0.000 1.111 131 L CA -0.354 54.461 54.840 -0.042 0.000 0.800 131 L CB 0.093 42.118 42.059 -0.058 0.000 1.286 131 L HN 0.402 nan 8.230 nan 0.000 0.479 132 G N -0.972 107.806 108.800 -0.036 0.000 2.534 132 G HA2 0.372 4.332 3.960 0.001 0.000 0.217 132 G HA3 0.372 4.332 3.960 0.001 0.000 0.217 132 G C 0.471 175.378 174.900 0.012 0.000 1.128 132 G CA 0.756 45.839 45.100 -0.028 0.000 0.784 132 G HN 0.896 nan 8.290 nan 0.000 0.542 133 G N -2.303 106.530 108.800 0.054 0.000 2.339 133 G HA2 0.418 4.378 3.960 0.001 0.000 0.302 133 G HA3 0.418 4.378 3.960 0.001 0.000 0.302 133 G C -2.026 172.967 174.900 0.155 0.000 1.425 133 G CA -0.311 44.911 45.100 0.205 0.000 0.899 133 G HN 0.601 nan 8.290 nan 0.000 0.619 134 V N 0.355 120.380 119.914 0.184 0.000 2.760 134 V HA 0.656 4.776 4.120 0.001 0.000 0.309 134 V C -0.227 175.728 176.094 -0.230 0.000 1.077 134 V CA -0.694 61.597 62.300 -0.014 0.000 0.910 134 V CB 1.804 33.666 31.823 0.064 0.000 1.008 134 V HN 0.718 nan 8.190 nan 0.000 0.424 135 L N 3.897 124.908 121.223 -0.354 0.000 2.298 135 L HA 0.812 5.153 4.340 0.001 0.000 0.284 135 L C 0.165 176.750 176.870 -0.475 0.000 1.013 135 L CA -0.527 54.002 54.840 -0.518 0.000 0.824 135 L CB 1.728 43.462 42.059 -0.541 0.000 1.221 135 L HN 0.763 nan 8.230 nan 0.000 0.418 136 A N 5.236 127.797 122.820 -0.432 0.000 2.328 136 A HA 0.693 5.014 4.320 0.001 0.000 0.318 136 A C -0.854 176.599 177.584 -0.218 0.000 1.347 136 A CA -0.426 51.429 52.037 -0.303 0.000 0.842 136 A CB 0.319 19.167 19.000 -0.253 0.000 1.148 136 A HN 0.516 nan 8.150 nan 0.000 0.499 137 L N 1.750 122.846 121.223 -0.212 0.000 2.264 137 L HA 0.388 4.729 4.340 0.001 0.000 0.289 137 L C 0.932 177.618 176.870 -0.306 0.000 1.044 137 L CA 0.476 55.238 54.840 -0.131 0.000 0.807 137 L CB 1.116 43.235 42.059 0.100 0.000 1.192 137 L HN 0.765 nan 8.230 nan 0.000 0.425 138 S N 0.538 115.972 115.700 -0.444 0.000 3.491 138 S HA -0.204 4.266 4.470 0.001 0.000 0.371 138 S C 0.369 174.654 174.600 -0.526 0.000 0.980 138 S CA 1.320 58.963 58.200 -0.928 0.000 1.204 138 S CB -1.269 61.440 63.200 -0.818 0.000 0.915 138 S HN 0.908 nan 8.310 nan 0.000 0.482 139 T N -0.556 113.927 114.554 -0.119 0.000 2.633 139 T HA 0.828 5.178 4.350 0.001 0.000 0.262 139 T C -1.253 173.706 174.700 0.431 0.000 0.920 139 T CA -0.136 62.053 62.100 0.150 0.000 1.062 139 T CB 1.165 70.035 68.868 0.003 0.000 1.390 139 T HN 0.685 nan 8.240 nan 0.000 0.549 140 Y N -1.768 118.565 120.300 0.054 0.000 2.725 140 Y HA 0.791 5.341 4.550 0.000 0.000 0.333 140 Y C -1.304 174.531 175.900 -0.107 0.000 1.242 140 Y CA -1.653 56.466 58.100 0.032 0.000 1.059 140 Y CB 0.959 39.455 38.460 0.060 0.000 1.306 140 Y HN 0.705 nan 8.280 nan 0.000 0.454 141 A N 2.176 124.782 122.820 -0.357 0.000 2.943 141 A HA 0.513 4.834 4.320 0.001 0.000 0.327 141 A C -2.334 174.986 177.584 -0.440 0.000 1.141 141 A CA -1.382 50.231 52.037 -0.707 0.000 0.773 141 A CB 0.180 18.328 19.000 -1.420 0.000 1.143 141 A HN 0.579 nan 8.150 nan 0.000 0.463 142 P HA -0.197 nan 4.420 nan 0.000 0.216 142 P C 1.278 178.537 177.300 -0.068 0.000 1.150 142 P CA 2.201 65.228 63.100 -0.123 0.000 0.843 142 P CB -0.194 31.428 31.700 -0.131 0.000 0.787 143 T N -5.324 109.172 114.554 -0.097 0.000 3.148 143 T HA 0.061 4.411 4.350 0.001 0.000 0.253 143 T C 1.175 176.060 174.700 0.309 0.000 1.134 143 T CA -0.103 62.053 62.100 0.092 0.000 1.051 143 T CB -0.977 67.997 68.868 0.176 0.000 0.959 143 T HN -0.185 nan 8.240 nan 0.000 0.525 144 F N 3.175 123.135 119.950 0.016 0.000 2.802 144 F HA 0.131 4.658 4.527 0.000 0.000 0.300 144 F C 1.655 177.451 175.800 -0.006 0.000 1.168 144 F CA -0.966 57.035 58.000 0.001 0.000 1.433 144 F CB -0.509 38.482 39.000 -0.017 0.000 1.115 144 F HN 0.379 nan 8.300 nan 0.000 0.582 145 D N -0.857 119.652 120.400 0.182 0.000 2.178 145 D HA -0.183 4.458 4.640 0.001 0.000 0.201 145 D C 0.736 177.074 176.300 0.063 0.000 0.980 145 D CA 1.113 55.170 54.000 0.096 0.000 0.842 145 D CB -0.464 40.377 40.800 0.068 0.000 0.948 145 D HN 0.140 nan 8.370 nan 0.000 0.472 146 D N -0.039 120.406 120.400 0.075 0.000 2.525 146 D HA 0.115 4.755 4.640 0.001 0.000 0.229 146 D C 0.074 176.373 176.300 -0.002 0.000 1.202 146 D CA -0.564 53.457 54.000 0.035 0.000 0.828 146 D CB -0.014 40.813 40.800 0.044 0.000 1.008 146 D HN 0.133 nan 8.370 nan 0.000 0.493 147 L N 1.630 122.833 121.223 -0.034 0.000 2.534 147 L HA 0.238 4.578 4.340 0.001 0.000 0.271 147 L C 0.015 176.802 176.870 -0.138 0.000 1.178 147 L CA 0.038 54.778 54.840 -0.167 0.000 0.907 147 L CB 0.326 42.177 42.059 -0.347 0.000 1.164 147 L HN 0.039 nan 8.230 nan 0.000 0.482 148 A N 7.004 129.741 122.820 -0.137 0.000 3.156 148 A HA 0.426 4.747 4.320 0.001 0.000 0.311 148 A C -0.729 176.789 177.584 -0.110 0.000 1.129 148 A CA -0.578 51.398 52.037 -0.103 0.000 0.809 148 A CB -0.118 18.839 19.000 -0.072 0.000 1.257 148 A HN 0.605 nan 8.150 nan 0.000 0.491 149 L N 2.201 123.360 121.223 -0.107 0.000 2.380 149 L HA 0.276 4.617 4.340 0.001 0.000 0.273 149 L C 0.253 177.117 176.870 -0.010 0.000 1.138 149 L CA -0.591 54.212 54.840 -0.063 0.000 0.832 149 L CB 0.651 42.693 42.059 -0.029 0.000 1.124 149 L HN 0.764 nan 8.230 nan 0.000 0.454 150 D N 1.148 121.575 120.400 0.044 0.000 2.451 150 D HA 0.048 4.688 4.640 0.001 0.000 0.259 150 D C 0.637 176.987 176.300 0.083 0.000 1.201 150 D CA -0.619 53.419 54.000 0.062 0.000 1.028 150 D CB 0.804 41.657 40.800 0.087 0.000 1.095 150 D HN 0.344 nan 8.370 nan 0.000 0.539 151 E N -0.737 119.491 120.200 0.047 0.000 2.110 151 E HA -0.186 4.164 4.350 0.001 0.000 0.193 151 E C 2.088 178.707 176.600 0.030 0.000 0.988 151 E CA 1.508 57.928 56.400 0.032 0.000 0.804 151 E CB -0.131 29.575 29.700 0.009 0.000 0.745 151 E HN 0.584 nan 8.360 nan 0.000 0.458 152 R N -1.104 119.401 120.500 0.009 0.000 2.115 152 R HA -0.112 4.229 4.340 0.001 0.000 0.230 152 R C 1.430 177.666 176.300 -0.107 0.000 1.111 152 R CA 1.711 57.766 56.100 -0.076 0.000 0.976 152 R CB -0.690 29.516 30.300 -0.157 0.000 0.870 152 R HN 0.299 nan 8.270 nan 0.000 0.445 153 H N 0.628 119.700 119.070 0.004 0.000 2.535 153 H HA 0.156 4.712 4.556 0.001 0.000 0.273 153 H C 1.290 176.705 175.328 0.146 0.000 0.983 153 H CA 0.884 56.956 56.048 0.040 0.000 1.238 153 H CB 0.325 30.121 29.762 0.057 0.000 1.412 153 H HN 0.251 nan 8.280 nan 0.000 0.562 154 K N 0.478 120.993 120.400 0.192 0.000 2.365 154 K HA -0.000 4.320 4.320 0.001 0.000 0.199 154 K C 1.435 178.110 176.600 0.124 0.000 1.045 154 K CA 0.511 56.886 56.287 0.147 0.000 0.962 154 K CB 0.199 32.740 32.500 0.069 0.000 0.759 154 K HN 0.298 nan 8.250 nan 0.000 0.469 155 R N 0.652 121.204 120.500 0.087 0.000 2.299 155 R HA 0.117 4.458 4.340 0.001 0.000 0.197 155 R C 0.324 176.670 176.300 0.076 0.000 0.971 155 R CA 0.236 56.368 56.100 0.053 0.000 1.030 155 R CB -0.056 30.245 30.300 0.002 0.000 0.932 155 R HN 0.120 nan 8.270 nan 0.000 0.477 156 I N 4.282 124.936 120.570 0.140 0.000 2.363 156 I HA 0.101 4.271 4.170 0.001 0.000 0.292 156 I C -1.894 174.392 176.117 0.282 0.000 1.075 156 I CA -2.050 59.344 61.300 0.157 0.000 1.333 156 I CB 0.758 38.795 38.000 0.061 0.000 1.415 156 I HN -0.193 nan 8.210 nan 0.000 0.502 157 P HA 0.246 nan 4.420 nan 0.000 0.278 157 P C -0.886 176.707 177.300 0.488 0.000 1.238 157 P CA -0.154 63.144 63.100 0.330 0.000 0.794 157 P CB 1.862 33.700 31.700 0.229 0.000 0.955 158 V N 3.002 123.168 119.914 0.421 0.000 2.841 158 V HA 0.392 4.512 4.120 0.001 0.000 0.310 158 V C -0.328 175.721 176.094 -0.075 0.000 1.090 158 V CA -0.795 61.596 62.300 0.152 0.000 0.930 158 V CB 2.009 33.873 31.823 0.067 0.000 1.014 158 V HN 0.425 nan 8.190 nan 0.000 0.425 159 L N 3.863 124.721 121.223 -0.608 0.000 2.343 159 L HA 0.607 4.947 4.340 0.001 0.000 0.278 159 L C -0.620 175.921 176.870 -0.549 0.000 0.996 159 L CA 0.045 54.453 54.840 -0.720 0.000 0.831 159 L CB 1.184 42.342 42.059 -1.502 0.000 1.232 159 L HN 0.670 nan 8.230 nan 0.000 0.413 160 H N 6.255 125.210 119.070 -0.192 0.000 2.488 160 H HA 0.567 5.123 4.556 0.000 0.000 0.322 160 H C -1.021 174.056 175.328 -0.420 0.000 1.078 160 H CA -0.446 55.510 56.048 -0.154 0.000 1.260 160 H CB 1.642 31.518 29.762 0.189 0.000 1.425 160 H HN 0.502 nan 8.280 nan 0.000 0.471 161 L N 2.714 123.789 121.223 -0.247 0.000 2.370 161 L HA 0.472 4.812 4.340 0.001 0.000 0.266 161 L C -0.463 176.312 176.870 -0.159 0.000 1.002 161 L CA -0.536 54.177 54.840 -0.211 0.000 0.818 161 L CB 2.323 44.394 42.059 0.020 0.000 1.325 161 L HN 0.633 nan 8.230 nan 0.000 0.418 162 H N -0.286 118.674 119.070 -0.183 0.000 3.094 162 H HA 0.529 5.085 4.556 0.000 0.000 0.346 162 H C -0.517 174.897 175.328 0.143 0.000 1.238 162 H CA -0.514 55.519 56.048 -0.025 0.000 1.209 162 H CB 1.884 31.606 29.762 -0.066 0.000 1.911 162 H HN 0.768 nan 8.280 nan 0.000 0.540 163 G N 0.684 109.698 108.800 0.356 0.000 2.353 163 G HA2 0.282 4.243 3.960 0.001 0.000 0.284 163 G HA3 0.282 4.243 3.960 0.001 0.000 0.284 163 G C 0.867 175.974 174.900 0.345 0.000 1.172 163 G CA 0.070 45.370 45.100 0.332 0.000 0.854 163 G HN 0.674 nan 8.290 nan 0.000 0.485 164 S N 1.384 117.234 115.700 0.250 0.000 2.515 164 S HA -0.105 4.365 4.470 0.001 0.000 0.231 164 S C 1.437 176.129 174.600 0.154 0.000 0.987 164 S CA 0.721 59.036 58.200 0.191 0.000 0.936 164 S CB 0.016 63.303 63.200 0.145 0.000 0.766 164 S HN 0.654 nan 8.310 nan 0.000 0.528 165 Q N 1.038 120.935 119.800 0.162 0.000 2.220 165 Q HA 0.250 4.590 4.340 0.001 0.000 0.205 165 Q C -0.512 175.574 176.000 0.144 0.000 0.865 165 Q CA -0.313 55.566 55.803 0.127 0.000 0.960 165 Q CB 0.189 28.992 28.738 0.109 0.000 1.097 165 Q HN 0.400 nan 8.270 nan 0.000 0.493 166 D N 2.475 122.999 120.400 0.206 0.000 2.451 166 D HA -0.089 4.552 4.640 0.001 0.000 0.254 166 D C 0.106 176.481 176.300 0.124 0.000 1.204 166 D CA 0.512 54.649 54.000 0.228 0.000 0.896 166 D CB 0.742 41.768 40.800 0.377 0.000 1.136 166 D HN 0.275 nan 8.370 nan 0.000 0.499 167 D N 2.386 122.831 120.400 0.075 0.000 2.368 167 D HA -0.021 4.619 4.640 0.001 0.000 0.218 167 D C 1.055 177.314 176.300 -0.068 0.000 1.112 167 D CA -0.085 53.919 54.000 0.007 0.000 0.834 167 D CB 0.311 41.116 40.800 0.008 0.000 0.953 167 D HN 0.214 nan 8.370 nan 0.000 0.505 168 V N -0.610 119.214 119.914 -0.149 0.000 2.840 168 V HA 0.166 4.287 4.120 0.001 0.000 0.234 168 V C 0.677 176.624 176.094 -0.245 0.000 1.159 168 V CA 0.153 62.268 62.300 -0.307 0.000 1.194 168 V CB 0.848 32.206 31.823 -0.776 0.000 0.971 168 V HN 0.004 nan 8.190 nan 0.000 0.494 169 V N 2.296 122.094 119.914 -0.194 0.000 2.334 169 V HA 0.348 4.468 4.120 0.001 0.000 0.281 169 V C -0.505 175.677 176.094 0.148 0.000 1.016 169 V CA -0.685 61.592 62.300 -0.039 0.000 0.832 169 V CB 1.247 33.108 31.823 0.063 0.000 0.999 169 V HN 0.411 nan 8.190 nan 0.000 0.439 170 D N 7.231 127.649 120.400 0.030 0.000 2.531 170 D HA 0.039 4.679 4.640 0.001 0.000 0.239 170 D C -1.500 174.776 176.300 -0.041 0.000 1.144 170 D CA -1.173 52.839 54.000 0.020 0.000 0.869 170 D CB 2.020 42.805 40.800 -0.025 0.000 1.160 170 D HN 0.228 nan 8.370 nan 0.000 0.484 171 P HA -0.138 nan 4.420 nan 0.000 0.218 171 P C 0.809 177.948 177.300 -0.268 0.000 1.146 171 P CA 1.445 64.247 63.100 -0.497 0.000 0.813 171 P CB 0.182 31.804 31.700 -0.130 0.000 0.778 172 A N -0.936 121.800 122.820 -0.140 0.000 1.969 172 A HA -0.112 4.208 4.320 0.001 0.000 0.218 172 A C 2.118 179.659 177.584 -0.072 0.000 1.169 172 A CA 1.160 53.127 52.037 -0.117 0.000 0.635 172 A CB -1.442 17.510 19.000 -0.081 0.000 0.810 172 A HN 0.142 nan 8.150 nan 0.000 0.445 173 L N -0.915 120.295 121.223 -0.023 0.000 2.156 173 L HA -0.043 4.298 4.340 0.001 0.000 0.208 173 L C 2.788 179.744 176.870 0.142 0.000 1.095 173 L CA 0.843 55.721 54.840 0.063 0.000 0.770 173 L CB -0.712 41.388 42.059 0.068 0.000 0.914 173 L HN 0.473 nan 8.230 nan 0.000 0.439 174 G N 0.119 109.007 108.800 0.146 0.000 2.421 174 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 174 G HA3 -0.314 3.646 3.960 0.001 0.000 0.216 174 G C 1.711 176.802 174.900 0.318 0.000 1.171 174 G CA 0.725 46.038 45.100 0.354 0.000 0.775 174 G HN 0.190 nan 8.290 nan 0.000 0.543 175 R N 1.027 121.536 120.500 0.014 0.000 2.115 175 R HA 0.159 4.499 4.340 0.001 0.000 0.230 175 R C 2.700 178.898 176.300 -0.170 0.000 1.111 175 R CA 1.599 57.449 56.100 -0.417 0.000 0.976 175 R CB -0.689 29.172 30.300 -0.733 0.000 0.870 175 R HN 0.240 nan 8.270 nan 0.000 0.445 176 A N 0.161 122.947 122.820 -0.056 0.000 1.933 176 A HA -0.060 4.260 4.320 0.001 0.000 0.218 176 A C 2.330 179.953 177.584 0.066 0.000 1.175 176 A CA 1.697 53.735 52.037 0.001 0.000 0.628 176 A CB -0.924 18.094 19.000 0.030 0.000 0.814 176 A HN 0.479 nan 8.150 nan 0.000 0.444 177 A N -0.924 121.958 122.820 0.103 0.000 1.873 177 A HA -0.185 4.136 4.320 0.001 0.000 0.215 177 A C 2.149 179.811 177.584 0.131 0.000 1.186 177 A CA 1.717 53.863 52.037 0.180 0.000 0.616 177 A CB -0.950 18.141 19.000 0.151 0.000 0.823 177 A HN 0.766 nan 8.150 nan 0.000 0.442 178 H N 0.397 119.277 119.070 -0.318 0.000 2.352 178 H HA -0.149 4.407 4.556 0.000 0.000 0.299 178 H C 1.152 176.352 175.328 -0.212 0.000 1.097 178 H CA 2.011 57.695 56.048 -0.605 0.000 1.311 178 H CB -0.305 29.057 29.762 -0.666 0.000 1.377 178 H HN 0.371 nan 8.280 nan 0.000 0.504 179 D N 0.677 121.127 120.400 0.083 0.000 2.144 179 D HA -0.037 4.603 4.640 0.001 0.000 0.200 179 D C 2.309 178.575 176.300 -0.057 0.000 0.978 179 D CA 1.295 55.308 54.000 0.021 0.000 0.833 179 D CB -0.479 40.329 40.800 0.012 0.000 0.961 179 D HN 0.516 nan 8.370 nan 0.000 0.470 180 A N 0.437 123.248 122.820 -0.015 0.000 1.930 180 A HA -0.081 4.239 4.320 0.001 0.000 0.217 180 A C 2.310 179.791 177.584 -0.173 0.000 1.175 180 A CA 0.795 52.804 52.037 -0.045 0.000 0.627 180 A CB -0.613 18.428 19.000 0.068 0.000 0.815 180 A HN 0.196 nan 8.150 nan 0.000 0.443 181 L N -1.129 119.966 121.223 -0.213 0.000 2.072 181 L HA -0.180 4.160 4.340 0.001 0.000 0.205 181 L C 2.841 179.561 176.870 -0.249 0.000 1.079 181 L CA 1.562 56.194 54.840 -0.347 0.000 0.752 181 L CB -0.497 41.342 42.059 -0.368 0.000 0.906 181 L HN 0.568 nan 8.230 nan 0.000 0.436 182 Q N 0.429 120.083 119.800 -0.242 0.000 2.061 182 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 182 Q C 2.251 178.173 176.000 -0.131 0.000 0.984 182 Q CA 1.960 57.639 55.803 -0.206 0.000 0.846 182 Q CB -0.132 28.450 28.738 -0.260 0.000 0.902 182 Q HN 0.502 nan 8.270 nan 0.000 0.421 183 A N 0.302 123.051 122.820 -0.118 0.000 2.076 183 A HA -0.170 4.151 4.320 0.001 0.000 0.220 183 A C 1.542 179.072 177.584 -0.090 0.000 1.160 183 A CA 1.309 53.294 52.037 -0.086 0.000 0.653 183 A CB -0.210 18.746 19.000 -0.074 0.000 0.801 183 A HN 0.519 nan 8.150 nan 0.000 0.455 184 Q N -1.589 118.139 119.800 -0.121 0.000 2.204 184 Q HA 0.302 4.642 4.340 0.001 0.000 0.209 184 Q C 0.770 176.720 176.000 -0.083 0.000 0.861 184 Q CA 0.255 55.992 55.803 -0.110 0.000 0.971 184 Q CB 0.309 28.956 28.738 -0.152 0.000 1.095 184 Q HN 0.837 nan 8.270 nan 0.000 0.486 185 G N 0.482 109.239 108.800 -0.072 0.000 2.136 185 G HA2 -0.233 3.728 3.960 0.001 0.000 0.242 185 G HA3 -0.233 3.728 3.960 0.001 0.000 0.242 185 G C 0.127 175.009 174.900 -0.029 0.000 0.989 185 G CA 0.001 45.076 45.100 -0.042 0.000 0.682 185 G HN 0.239 nan 8.290 nan 0.000 0.522 186 V N 0.705 120.584 119.914 -0.059 0.000 2.567 186 V HA 0.428 4.548 4.120 0.001 0.000 0.289 186 V C 0.876 176.968 176.094 -0.003 0.000 1.049 186 V CA -0.542 61.745 62.300 -0.022 0.000 0.969 186 V CB 1.923 33.685 31.823 -0.102 0.000 0.995 186 V HN 0.403 nan 8.190 nan 0.000 0.471 187 E N 3.805 124.040 120.200 0.059 0.000 2.104 187 E HA 0.350 4.700 4.350 0.001 0.000 0.278 187 E C -0.795 175.881 176.600 0.126 0.000 1.127 187 E CA -0.287 56.162 56.400 0.083 0.000 0.897 187 E CB 1.020 30.782 29.700 0.104 0.000 1.043 187 E HN 0.609 nan 8.360 nan 0.000 0.410 188 V N 1.291 121.255 119.914 0.083 0.000 2.815 188 V HA 0.933 5.053 4.120 0.001 0.000 0.314 188 V C 0.225 176.459 176.094 0.234 0.000 1.064 188 V CA -0.598 61.785 62.300 0.137 0.000 0.952 188 V CB 1.807 33.569 31.823 -0.101 0.000 1.020 188 V HN 0.584 nan 8.190 nan 0.000 0.439 189 G N 1.765 110.754 108.800 0.315 0.000 2.519 189 G HA2 0.616 4.577 3.960 0.001 0.000 0.307 189 G HA3 0.616 4.577 3.960 0.001 0.000 0.307 189 G C -1.861 173.230 174.900 0.318 0.000 1.266 189 G CA -0.627 44.616 45.100 0.239 0.000 0.970 189 G HN 1.040 nan 8.290 nan 0.000 0.481 190 W N 1.972 123.260 121.300 -0.020 0.000 2.957 190 W HA 0.616 5.276 4.660 0.000 0.000 0.336 190 W C -1.781 174.687 176.519 -0.085 0.000 1.087 190 W CA -0.676 56.638 57.345 -0.053 0.000 1.235 190 W CB 1.662 31.014 29.460 -0.180 0.000 1.399 190 W HN 0.666 nan 8.180 nan 0.000 0.480 191 H N 3.711 122.359 119.070 -0.703 0.000 3.018 191 H HA 0.175 4.731 4.556 0.001 0.000 0.334 191 H C -0.816 174.009 175.328 -0.839 0.000 0.983 191 H CA -0.704 55.008 56.048 -0.559 0.000 1.363 191 H CB 1.946 31.526 29.762 -0.303 0.000 1.668 191 H HN 0.320 nan 8.280 nan 0.000 0.513 192 D N 1.577 121.661 120.400 -0.526 0.000 2.340 192 D HA 0.400 5.040 4.640 0.001 0.000 0.243 192 D C -0.976 174.959 176.300 -0.608 0.000 0.988 192 D CA -0.553 53.228 54.000 -0.364 0.000 0.959 192 D CB 1.534 42.394 40.800 0.100 0.000 1.226 192 D HN 0.277 nan 8.370 nan 0.000 0.509 193 Y N -2.008 118.335 120.300 0.071 0.000 2.553 193 Y HA 0.409 4.960 4.550 0.000 0.000 0.347 193 Y C -2.225 173.724 175.900 0.081 0.000 1.019 193 Y CA -2.552 55.587 58.100 0.064 0.000 1.032 193 Y CB 2.364 40.855 38.460 0.050 0.000 1.284 193 Y HN 0.247 nan 8.280 nan 0.000 0.466 194 P HA 0.105 nan 4.420 nan 0.000 0.230 194 P C -0.904 176.484 177.300 0.148 0.000 1.791 194 P CA 0.485 63.674 63.100 0.148 0.000 1.020 194 P CB -0.348 31.417 31.700 0.108 0.000 1.977 195 M N -0.933 118.770 119.600 0.171 0.000 2.843 195 M HA 0.770 5.250 4.480 0.001 0.000 0.273 195 M C -0.382 176.015 176.300 0.162 0.000 1.286 195 M CA -0.860 54.526 55.300 0.143 0.000 0.807 195 M CB 1.303 33.981 32.600 0.129 0.000 1.684 195 M HN -0.089 nan 8.290 nan 0.000 0.458 196 G N -0.784 108.106 108.800 0.150 0.000 2.882 196 G HA2 0.298 4.258 3.960 0.001 0.000 0.164 196 G HA3 0.298 4.258 3.960 0.001 0.000 0.164 196 G C -1.103 173.944 174.900 0.245 0.000 1.429 196 G CA -0.271 44.940 45.100 0.184 0.000 1.059 196 G HN 0.854 nan 8.290 nan 0.000 0.581 197 H N 1.207 120.368 119.070 0.152 0.000 3.092 197 H HA 0.359 4.915 4.556 0.001 0.000 0.263 197 H C 0.365 175.880 175.328 0.311 0.000 1.611 197 H CA 0.242 56.419 56.048 0.217 0.000 1.457 197 H CB -0.707 29.169 29.762 0.189 0.000 1.731 197 H HN 0.573 nan 8.280 nan 0.000 0.532 198 E N 0.512 120.827 120.200 0.192 0.000 2.377 198 E HA 0.445 4.795 4.350 0.001 0.000 0.266 198 E C -1.718 174.928 176.600 0.077 0.000 1.111 198 E CA -1.094 55.345 56.400 0.064 0.000 0.889 198 E CB 1.019 30.733 29.700 0.024 0.000 1.644 198 E HN 0.090 nan 8.360 nan 0.000 0.464 199 V N 1.018 120.897 119.914 -0.058 0.000 2.769 199 V HA 0.609 4.729 4.120 0.001 0.000 0.312 199 V C -0.519 175.519 176.094 -0.094 0.000 1.061 199 V CA -0.229 62.049 62.300 -0.036 0.000 0.931 199 V CB 1.759 33.566 31.823 -0.028 0.000 1.010 199 V HN 0.803 nan 8.190 nan 0.000 0.433 200 S N 3.058 118.674 115.700 -0.140 0.000 2.599 200 S HA 0.561 5.032 4.470 0.001 0.000 0.294 200 S C 0.298 174.822 174.600 -0.126 0.000 1.094 200 S CA -0.602 57.513 58.200 -0.142 0.000 0.931 200 S CB 1.861 64.953 63.200 -0.179 0.000 1.093 200 S HN 0.506 nan 8.310 nan 0.000 0.488 201 L N 1.400 122.580 121.223 -0.071 0.000 2.083 201 L HA 0.038 4.379 4.340 0.001 0.000 0.209 201 L C 2.497 179.401 176.870 0.056 0.000 1.083 201 L CA 2.188 57.012 54.840 -0.027 0.000 0.752 201 L CB -1.025 41.044 42.059 0.017 0.000 0.899 201 L HN 1.045 nan 8.230 nan 0.000 0.433 202 E N -0.597 119.623 120.200 0.034 0.000 2.051 202 E HA -0.306 4.044 4.350 0.001 0.000 0.192 202 E C 2.095 178.705 176.600 0.018 0.000 0.991 202 E CA 1.467 57.917 56.400 0.084 0.000 0.799 202 E CB -0.176 29.562 29.700 0.063 0.000 0.748 202 E HN 0.669 nan 8.360 nan 0.000 0.449 203 E N 0.066 120.102 120.200 -0.273 0.000 2.058 203 E HA -0.214 4.136 4.350 0.001 0.000 0.194 203 E C 2.066 178.661 176.600 -0.009 0.000 0.997 203 E CA 1.425 57.621 56.400 -0.339 0.000 0.801 203 E CB -0.015 29.344 29.700 -0.569 0.000 0.746 203 E HN 0.303 nan 8.360 nan 0.000 0.450 204 I N 1.094 121.654 120.570 -0.015 0.000 2.286 204 I HA -0.245 3.925 4.170 0.001 0.000 0.248 204 I C 2.311 178.446 176.117 0.029 0.000 1.115 204 I CA 1.438 62.746 61.300 0.013 0.000 1.392 204 I CB -1.640 36.309 38.000 -0.085 0.000 1.065 204 I HN 0.297 nan 8.210 nan 0.000 0.418 205 H N 0.988 120.094 119.070 0.060 0.000 2.357 205 H HA -0.126 4.430 4.556 0.001 0.000 0.301 205 H C 1.768 177.175 175.328 0.131 0.000 1.082 205 H CA 1.534 57.632 56.048 0.083 0.000 1.342 205 H CB 0.048 29.845 29.762 0.059 0.000 1.389 205 H HN 0.327 nan 8.280 nan 0.000 0.511 206 D N 0.562 121.124 120.400 0.271 0.000 2.117 206 D HA -0.100 4.540 4.640 0.001 0.000 0.197 206 D C 2.406 178.896 176.300 0.317 0.000 0.987 206 D CA 0.545 54.716 54.000 0.286 0.000 0.829 206 D CB -0.287 40.699 40.800 0.309 0.000 0.961 206 D HN 0.352 nan 8.370 nan 0.000 0.460 207 I N 0.962 121.690 120.570 0.264 0.000 2.252 207 I HA -0.157 4.013 4.170 0.001 0.000 0.245 207 I C 2.543 178.857 176.117 0.327 0.000 1.102 207 I CA 1.241 62.700 61.300 0.264 0.000 1.385 207 I CB -0.431 37.708 38.000 0.231 0.000 1.064 207 I HN 0.016 nan 8.210 nan 0.000 0.414 208 G N 0.530 109.486 108.800 0.259 0.000 2.440 208 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 208 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 208 G C 1.830 176.878 174.900 0.246 0.000 1.154 208 G CA 0.896 46.136 45.100 0.235 0.000 0.767 208 G HN 0.501 nan 8.290 nan 0.000 0.552 209 A N -0.263 122.713 122.820 0.260 0.000 1.930 209 A HA 0.001 4.321 4.320 0.001 0.000 0.217 209 A C 2.134 179.879 177.584 0.268 0.000 1.175 209 A CA 1.487 53.664 52.037 0.233 0.000 0.627 209 A CB -0.676 18.459 19.000 0.225 0.000 0.815 209 A HN 0.570 nan 8.150 nan 0.000 0.443 210 W N 0.625 122.007 121.300 0.136 0.000 2.358 210 W HA -0.137 4.523 4.660 0.001 0.000 0.303 210 W C 1.724 178.295 176.519 0.087 0.000 1.208 210 W CA 1.875 59.287 57.345 0.112 0.000 1.274 210 W CB -0.209 29.318 29.460 0.112 0.000 1.138 210 W HN 0.249 nan 8.180 nan 0.000 0.515 211 L N 0.905 122.366 121.223 0.397 0.000 2.027 211 L HA -0.214 4.126 4.340 0.001 0.000 0.206 211 L C 2.824 179.721 176.870 0.044 0.000 1.074 211 L CA 2.037 57.003 54.840 0.209 0.000 0.745 211 L CB -1.062 41.186 42.059 0.314 0.000 0.898 211 L HN 0.064 nan 8.230 nan 0.000 0.433 212 R N 0.450 121.002 120.500 0.087 0.000 2.200 212 R HA -0.179 4.161 4.340 0.001 0.000 0.234 212 R C 1.876 178.167 176.300 -0.014 0.000 1.127 212 R CA 1.258 57.386 56.100 0.046 0.000 0.989 212 R CB -0.407 29.937 30.300 0.074 0.000 0.869 212 R HN 0.299 nan 8.270 nan 0.000 0.459 213 K N 0.435 120.799 120.400 -0.061 0.000 2.296 213 K HA 0.040 4.360 4.320 0.001 0.000 0.200 213 K C 1.520 178.012 176.600 -0.180 0.000 1.048 213 K CA 0.854 57.073 56.287 -0.113 0.000 0.966 213 K CB 0.248 32.663 32.500 -0.142 0.000 0.754 213 K HN 0.256 nan 8.250 nan 0.000 0.466 214 R N -0.478 119.877 120.500 -0.240 0.000 2.437 214 R HA 0.278 4.619 4.340 0.001 0.000 0.257 214 R C 0.273 176.486 176.300 -0.146 0.000 0.927 214 R CA -0.066 55.882 56.100 -0.254 0.000 1.078 214 R CB 0.611 30.631 30.300 -0.466 0.000 1.161 214 R HN -0.014 nan 8.270 nan 0.000 0.529 215 L N 0.000 121.169 121.223 -0.090 0.000 2.949 215 L HA 0.000 4.340 4.340 0.001 0.000 0.249 215 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 215 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502