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 1t97_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAXXXXXXX XGANTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.680 176.300 -1.033 0.000 1.140 1 M CA 0.000 54.689 55.300 -1.019 0.000 0.988 1 M CB 0.000 31.583 32.600 -1.695 0.000 1.302 2 N N 0.976 119.148 118.700 -0.880 0.000 2.708 2 N HA 0.376 5.116 4.740 -0.000 0.000 0.257 2 N C -0.061 175.289 175.510 -0.267 0.000 1.373 2 N CA -0.984 51.838 53.050 -0.381 0.000 0.843 2 N CB 0.660 39.123 38.487 -0.040 0.000 1.503 2 N HN 0.648 nan 8.380 nan 0.000 0.504 3 I N -0.021 120.527 120.570 -0.037 0.000 2.236 3 I HA -0.229 3.941 4.170 -0.000 0.000 0.249 3 I C 0.906 176.896 176.117 -0.211 0.000 1.102 3 I CA 1.672 62.891 61.300 -0.135 0.000 1.365 3 I CB -0.646 37.204 38.000 -0.250 0.000 1.051 3 I HN 0.606 nan 8.210 nan 0.000 0.420 4 F N 1.171 121.105 119.950 -0.026 0.000 2.113 4 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 4 F C 2.604 178.487 175.800 0.138 0.000 1.103 4 F CA 1.519 59.602 58.000 0.138 0.000 1.248 4 F CB -0.664 38.407 39.000 0.119 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.068 120.212 120.200 0.133 0.000 2.106 5 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 5 E C 2.206 178.749 176.600 -0.095 0.000 0.984 5 E CA 1.195 57.581 56.400 -0.022 0.000 0.806 5 E CB -0.271 29.345 29.700 -0.140 0.000 0.750 5 E HN 0.408 nan 8.360 nan 0.000 0.458 6 M N 0.664 120.142 119.600 -0.205 0.000 2.073 6 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 6 M C 2.027 178.264 176.300 -0.104 0.000 1.070 6 M CA 1.660 56.779 55.300 -0.301 0.000 1.103 6 M CB -0.023 32.383 32.600 -0.322 0.000 1.321 6 M HN 0.122 nan 8.290 nan 0.000 0.405 7 L N -0.756 120.426 121.223 -0.068 0.000 2.156 7 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 7 L C 2.773 179.564 176.870 -0.133 0.000 1.095 7 L CA 0.535 55.315 54.840 -0.101 0.000 0.770 7 L CB -0.692 41.284 42.059 -0.138 0.000 0.914 7 L HN 0.307 nan 8.230 nan 0.000 0.439 8 R N 0.735 121.149 120.500 -0.143 0.000 2.094 8 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 8 R C 2.140 178.368 176.300 -0.119 0.000 1.137 8 R CA 1.844 57.799 56.100 -0.242 0.000 0.943 8 R CB -0.728 29.480 30.300 -0.153 0.000 0.850 8 R HN 0.338 nan 8.270 nan 0.000 0.433 9 I N 0.741 121.290 120.570 -0.034 0.000 2.142 9 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 9 I C 1.700 177.841 176.117 0.040 0.000 1.078 9 I CA 1.495 62.812 61.300 0.027 0.000 1.343 9 I CB -0.422 37.657 38.000 0.131 0.000 1.046 9 I HN 0.073 nan 8.210 nan 0.000 0.405 10 D N 0.389 120.841 120.400 0.087 0.000 2.378 10 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 10 D C 1.777 178.107 176.300 0.050 0.000 0.980 10 D CA 0.937 54.995 54.000 0.096 0.000 0.907 10 D CB 0.095 40.991 40.800 0.160 0.000 0.899 10 D HN 0.460 nan 8.370 nan 0.000 0.527 11 E N -0.586 119.611 120.200 -0.005 0.000 2.441 11 E HA 0.222 4.572 4.350 -0.000 0.000 0.212 11 E C 1.195 177.763 176.600 -0.054 0.000 0.840 11 E CA 0.337 56.745 56.400 0.013 0.000 1.143 11 E CB 1.212 30.930 29.700 0.029 0.000 1.153 11 E HN 0.142 nan 8.360 nan 0.000 0.539 12 G N 1.893 110.637 108.800 -0.093 0.000 2.846 12 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.660 12 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.660 12 G C -0.844 173.984 174.900 -0.120 0.000 1.464 12 G CA -0.127 44.904 45.100 -0.115 0.000 0.891 12 G HN 0.141 nan 8.290 nan 0.000 0.552 13 L N 0.439 121.600 121.223 -0.102 0.000 2.353 13 L HA 0.796 5.136 4.340 -0.000 0.000 0.270 13 L C 0.281 177.134 176.870 -0.027 0.000 1.003 13 L CA -0.583 54.220 54.840 -0.062 0.000 0.862 13 L CB 1.044 43.062 42.059 -0.068 0.000 1.221 13 L HN 0.637 nan 8.230 nan 0.000 0.430 14 R N 4.813 125.332 120.500 0.032 0.000 2.393 14 R HA 0.433 4.773 4.340 -0.000 0.000 0.315 14 R C 0.546 176.943 176.300 0.162 0.000 0.952 14 R CA -0.568 55.576 56.100 0.074 0.000 0.842 14 R CB 1.585 31.895 30.300 0.017 0.000 1.163 14 R HN 0.724 nan 8.270 nan 0.000 0.450 15 L N 1.624 122.910 121.223 0.104 0.000 2.395 15 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 15 L C 0.140 177.076 176.870 0.109 0.000 1.130 15 L CA 1.002 55.899 54.840 0.095 0.000 0.826 15 L CB -0.187 41.906 42.059 0.056 0.000 0.941 15 L HN 0.306 nan 8.230 nan 0.000 0.451 16 K N 0.050 120.532 120.400 0.137 0.000 2.156 16 K HA 0.458 4.778 4.320 -0.000 0.000 0.250 16 K C -0.286 176.434 176.600 0.200 0.000 0.955 16 K CA -0.620 55.746 56.287 0.133 0.000 0.855 16 K CB 1.717 34.282 32.500 0.109 0.000 1.101 16 K HN -0.139 nan 8.250 nan 0.000 0.434 17 I N 3.513 124.169 120.570 0.143 0.000 2.845 17 I HA -0.079 4.091 4.170 -0.000 0.000 0.296 17 I C -0.090 176.163 176.117 0.226 0.000 1.216 17 I CA 0.539 61.913 61.300 0.124 0.000 1.438 17 I CB -0.152 37.915 38.000 0.111 0.000 1.342 17 I HN 0.578 nan 8.210 nan 0.000 0.577 18 Y N 4.246 124.637 120.300 0.152 0.000 2.715 18 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 18 Y C -1.096 174.842 175.900 0.064 0.000 1.197 18 Y CA -1.559 56.602 58.100 0.102 0.000 1.079 18 Y CB 0.814 39.314 38.460 0.068 0.000 1.298 18 Y HN 0.183 nan 8.280 nan 0.000 0.477 19 K N 1.708 122.251 120.400 0.240 0.000 2.159 19 K HA 0.212 4.532 4.320 -0.000 0.000 0.266 19 K C -1.029 175.686 176.600 0.192 0.000 0.975 19 K CA -0.579 55.732 56.287 0.040 0.000 0.865 19 K CB 2.078 34.532 32.500 -0.076 0.000 1.087 19 K HN 0.866 nan 8.250 nan 0.000 0.446 20 D N 0.462 120.920 120.400 0.098 0.000 2.278 20 D HA -0.099 4.541 4.640 -0.000 0.000 0.240 20 D C 1.396 177.744 176.300 0.080 0.000 1.347 20 D CA 0.768 54.860 54.000 0.153 0.000 0.945 20 D CB 0.732 41.616 40.800 0.140 0.000 1.175 20 D HN 0.605 nan 8.370 nan 0.000 0.519 21 T N -2.164 112.441 114.554 0.084 0.000 2.915 21 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 21 T C 1.127 175.805 174.700 -0.037 0.000 1.071 21 T CA 1.186 63.308 62.100 0.037 0.000 1.132 21 T CB -0.219 68.688 68.868 0.065 0.000 0.878 21 T HN 0.463 nan 8.240 nan 0.000 0.479 22 E N 0.779 120.921 120.200 -0.097 0.000 2.479 22 E HA 0.361 4.711 4.350 -0.000 0.000 0.193 22 E C 1.219 177.568 176.600 -0.418 0.000 1.049 22 E CA 0.029 56.268 56.400 -0.268 0.000 0.870 22 E CB 0.069 29.545 29.700 -0.375 0.000 0.944 22 E HN 0.661 nan 8.360 nan 0.000 0.492 23 G N 1.401 110.043 108.800 -0.264 0.000 2.182 23 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 23 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 23 G C -0.492 174.224 174.900 -0.306 0.000 1.042 23 G CA -0.209 44.733 45.100 -0.264 0.000 0.775 23 G HN 0.154 nan 8.290 nan 0.000 0.501 24 Y N -0.649 119.562 120.300 -0.148 0.000 2.310 24 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 24 Y C 0.824 176.588 175.900 -0.226 0.000 1.151 24 Y CA -1.956 56.044 58.100 -0.167 0.000 1.195 24 Y CB 0.587 39.004 38.460 -0.072 0.000 1.210 24 Y HN 0.201 nan 8.280 nan 0.000 0.483 25 Y N 2.110 122.479 120.300 0.114 0.000 2.733 25 Y HA 0.064 4.614 4.550 -0.000 0.000 0.359 25 Y C 0.710 176.532 175.900 -0.129 0.000 1.242 25 Y CA 0.262 58.350 58.100 -0.020 0.000 1.715 25 Y CB -0.806 37.646 38.460 -0.013 0.000 1.365 25 Y HN 0.448 nan 8.280 nan 0.000 0.488 26 T N 4.244 118.673 114.554 -0.210 0.000 2.952 26 T HA 0.636 4.986 4.350 -0.000 0.000 0.286 26 T C -0.633 173.580 174.700 -0.811 0.000 1.024 26 T CA -0.689 61.142 62.100 -0.448 0.000 1.029 26 T CB 1.903 70.496 68.868 -0.457 0.000 1.094 26 T HN 0.296 nan 8.240 nan 0.000 0.515 27 I N -0.562 119.721 120.570 -0.477 0.000 3.279 27 I HA 0.535 4.705 4.170 -0.000 0.000 0.315 27 I C 0.982 177.220 176.117 0.201 0.000 1.225 27 I CA 0.186 61.388 61.300 -0.164 0.000 0.947 27 I CB 1.339 39.356 38.000 0.028 0.000 1.293 27 I HN 0.855 nan 8.210 nan 0.000 0.468 28 G N 4.657 113.635 108.800 0.297 0.000 2.651 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.315 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.315 28 G C 0.192 175.271 174.900 0.298 0.000 1.258 28 G CA 0.558 45.809 45.100 0.250 0.000 1.002 28 G HN 0.624 nan 8.290 nan 0.000 0.551 29 I N 2.511 123.211 120.570 0.217 0.000 2.448 29 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 29 I C 1.419 177.767 176.117 0.384 0.000 1.135 29 I CA 0.635 62.011 61.300 0.127 0.000 1.207 29 I CB -0.010 37.790 38.000 -0.334 0.000 1.548 29 I HN 1.652 nan 8.210 nan 0.000 0.543 30 G N 2.700 111.794 108.800 0.490 0.000 2.160 30 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.251 30 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.251 30 G C 0.158 175.278 174.900 0.368 0.000 1.008 30 G CA 0.049 45.466 45.100 0.529 0.000 0.724 30 G HN 0.745 nan 8.290 nan 0.000 0.514 31 H N -0.136 119.062 119.070 0.215 0.000 2.846 31 H HA 0.576 5.132 4.556 -0.000 0.000 0.278 31 H C 0.561 175.890 175.328 0.002 0.000 1.117 31 H CA -0.828 55.275 56.048 0.092 0.000 1.406 31 H CB 0.432 30.262 29.762 0.113 0.000 1.445 31 H HN 0.315 nan 8.280 nan 0.000 0.469 32 L N 5.314 126.316 121.223 -0.369 0.000 2.416 32 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 32 L C -0.143 176.468 176.870 -0.432 0.000 1.161 32 L CA 0.441 55.103 54.840 -0.298 0.000 0.845 32 L CB 0.450 42.374 42.059 -0.225 0.000 1.119 32 L HN 0.894 nan 8.230 nan 0.000 0.464 33 L N 2.420 123.524 121.223 -0.198 0.000 2.467 33 L HA 0.296 4.636 4.340 -0.000 0.000 0.213 33 L C 0.318 177.137 176.870 -0.085 0.000 1.053 33 L CA 0.573 55.349 54.840 -0.107 0.000 0.847 33 L CB 0.372 42.433 42.059 0.003 0.000 1.075 33 L HN 0.794 nan 8.230 nan 0.000 0.479 34 T N -1.448 113.064 114.554 -0.070 0.000 3.559 34 T HA 0.122 4.472 4.350 -0.000 0.000 0.391 34 T C -0.197 174.440 174.700 -0.105 0.000 1.522 34 T CA -0.630 61.423 62.100 -0.078 0.000 1.159 34 T CB 1.099 69.958 68.868 -0.016 0.000 1.384 34 T HN -0.001 nan 8.240 nan 0.000 0.475 35 K N 1.696 121.922 120.400 -0.290 0.000 2.432 35 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 35 K C 1.074 177.637 176.600 -0.062 0.000 1.038 35 K CA 0.413 56.352 56.287 -0.579 0.000 0.986 35 K CB 0.036 32.026 32.500 -0.851 0.000 0.782 35 K HN 0.721 nan 8.250 nan 0.000 0.485 36 S N 1.918 117.629 115.700 0.018 0.000 2.562 36 S HA 0.098 4.568 4.470 -0.000 0.000 0.281 36 S C -1.485 173.254 174.600 0.232 0.000 1.333 36 S CA -1.170 57.089 58.200 0.099 0.000 1.052 36 S CB 0.882 64.112 63.200 0.051 0.000 0.884 36 S HN -0.002 nan 8.310 nan 0.000 0.506 37 P HA 0.058 nan 4.420 nan 0.000 0.242 37 P C 0.244 177.745 177.300 0.336 0.000 1.197 37 P CA 0.076 63.359 63.100 0.305 0.000 0.765 37 P CB -0.042 31.762 31.700 0.174 0.000 0.936 38 S N 0.096 115.895 115.700 0.165 0.000 2.505 38 S HA 0.206 4.676 4.470 -0.000 0.000 0.276 38 S C 1.459 175.921 174.600 -0.229 0.000 1.274 38 S CA -0.618 57.589 58.200 0.012 0.000 1.053 38 S CB -0.166 63.026 63.200 -0.012 0.000 0.919 38 S HN -0.082 nan 8.310 nan 0.000 0.490 39 I N 4.595 124.973 120.570 -0.321 0.000 2.233 39 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 39 I C 2.097 177.984 176.117 -0.384 0.000 1.093 39 I CA 0.684 61.617 61.300 -0.611 0.000 1.380 39 I CB -0.379 37.442 38.000 -0.299 0.000 1.067 39 I HN 0.618 nan 8.210 nan 0.000 0.413 40 N N 1.404 119.983 118.700 -0.202 0.000 2.289 40 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 40 N C 1.927 177.364 175.510 -0.121 0.000 1.016 40 N CA 1.449 54.421 53.050 -0.130 0.000 0.872 40 N CB -0.171 38.270 38.487 -0.077 0.000 0.973 40 N HN 0.370 nan 8.380 nan 0.000 0.433 41 A N 1.653 124.395 122.820 -0.130 0.000 1.845 41 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 41 A C 2.471 179.998 177.584 -0.095 0.000 1.195 41 A CA 2.057 54.042 52.037 -0.088 0.000 0.616 41 A CB -1.087 17.878 19.000 -0.058 0.000 0.832 41 A HN 0.295 nan 8.150 nan 0.000 0.443 42 A N 0.095 122.822 122.820 -0.156 0.000 1.870 42 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 42 A C 2.057 179.598 177.584 -0.071 0.000 1.224 42 A CA 2.452 54.424 52.037 -0.108 0.000 0.650 42 A CB -0.834 18.046 19.000 -0.200 0.000 0.836 42 A HN 0.576 nan 8.150 nan 0.000 0.454 43 K N -0.452 119.888 120.400 -0.099 0.000 2.228 43 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 43 K C 2.395 178.974 176.600 -0.035 0.000 1.045 43 K CA 1.370 57.624 56.287 -0.056 0.000 0.931 43 K CB -0.228 32.233 32.500 -0.066 0.000 0.727 43 K HN 0.507 nan 8.250 nan 0.000 0.458 44 S N 0.873 116.549 115.700 -0.041 0.000 2.345 44 S HA -0.123 4.347 4.470 -0.000 0.000 0.219 44 S C 1.774 176.368 174.600 -0.010 0.000 1.031 44 S CA 0.981 59.165 58.200 -0.025 0.000 0.984 44 S CB -0.012 63.170 63.200 -0.030 0.000 0.874 44 S HN 0.190 nan 8.310 nan 0.000 0.451 45 E N 1.075 121.271 120.200 -0.007 0.000 2.204 45 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 45 E C 2.006 178.630 176.600 0.041 0.000 0.989 45 E CA 0.519 56.928 56.400 0.015 0.000 0.824 45 E CB -0.607 29.099 29.700 0.010 0.000 0.756 45 E HN 0.461 nan 8.360 nan 0.000 0.477 46 L N 2.002 123.244 121.223 0.032 0.000 1.961 46 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 46 L C 1.398 178.281 176.870 0.022 0.000 1.072 46 L CA 2.133 56.998 54.840 0.041 0.000 0.749 46 L CB -0.795 41.279 42.059 0.024 0.000 0.889 46 L HN -0.120 nan 8.230 nan 0.000 0.432 47 D N -0.392 120.013 120.400 0.008 0.000 2.190 47 D HA -0.241 4.399 4.640 -0.000 0.000 0.200 47 D C 2.111 178.414 176.300 0.005 0.000 0.992 47 D CA 1.493 55.495 54.000 0.003 0.000 0.854 47 D CB -0.182 40.616 40.800 -0.003 0.000 0.936 47 D HN 0.428 nan 8.370 nan 0.000 0.462 48 K N 0.494 120.899 120.400 0.009 0.000 1.991 48 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 48 K C 1.997 178.605 176.600 0.013 0.000 1.049 48 K CA 1.609 57.902 56.287 0.011 0.000 0.932 48 K CB -0.161 32.348 32.500 0.015 0.000 0.717 48 K HN 0.108 nan 8.250 nan 0.000 0.441 49 A N 0.512 123.345 122.820 0.021 0.000 1.968 49 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 49 A C 1.930 179.508 177.584 -0.011 0.000 1.169 49 A CA 0.986 53.027 52.037 0.008 0.000 0.638 49 A CB -0.357 18.647 19.000 0.007 0.000 0.812 49 A HN 0.290 nan 8.150 nan 0.000 0.446 50 I N 1.437 122.002 120.570 -0.008 0.000 2.086 50 I HA -0.217 3.953 4.170 -0.000 0.000 0.233 50 I C 1.194 177.308 176.117 -0.005 0.000 1.060 50 I CA 1.706 63.000 61.300 -0.010 0.000 1.326 50 I CB -0.920 37.078 38.000 -0.004 0.000 1.067 50 I HN 0.556 nan 8.210 nan 0.000 0.398 51 N N 0.688 119.387 118.700 -0.002 0.000 2.581 51 N HA 0.216 4.956 4.740 -0.000 0.000 0.230 51 N C 0.318 175.827 175.510 -0.001 0.000 1.310 51 N CA 0.739 53.789 53.050 -0.001 0.000 0.886 51 N CB -0.033 38.453 38.487 -0.001 0.000 1.205 51 N HN 0.377 nan 8.380 nan 0.000 0.488 52 A N -0.439 122.380 122.820 -0.002 0.000 1.865 52 A HA 0.678 4.998 4.320 -0.000 0.000 0.204 52 A C 1.188 178.771 177.584 -0.001 0.000 1.791 52 A CA 0.332 52.369 52.037 -0.001 0.000 1.067 52 A CB -0.727 18.273 19.000 0.001 0.000 1.069 52 A HN 0.429 nan 8.150 nan 0.000 0.556 63 A N 0.335 123.154 122.820 -0.001 0.000 2.259 63 A HA 0.858 5.178 4.320 -0.000 0.000 0.278 63 A C 0.302 177.885 177.584 -0.001 0.000 1.107 63 A CA -0.429 51.607 52.037 -0.000 0.000 0.828 63 A CB 0.769 19.769 19.000 0.001 0.000 1.111 63 A HN 0.306 nan 8.150 nan 0.000 0.498 64 N N -1.439 117.260 118.700 -0.000 0.000 3.100 64 N HA 0.658 5.398 4.740 -0.000 0.000 0.344 64 N C -1.449 174.061 175.510 0.000 0.000 1.413 64 N CA -0.311 52.738 53.050 -0.001 0.000 0.752 64 N CB 1.583 40.068 38.487 -0.003 0.000 1.519 64 N HN 0.516 nan 8.380 nan 0.000 0.620 65 T N 0.270 114.823 114.554 -0.001 0.000 3.566 65 T HA 0.284 4.634 4.350 -0.000 0.000 0.330 65 T C -0.926 173.773 174.700 -0.002 0.000 0.877 65 T CA -0.574 61.527 62.100 0.002 0.000 1.030 65 T CB -0.065 68.806 68.868 0.004 0.000 1.033 65 T HN 0.345 nan 8.240 nan 0.000 0.463 66 N N 2.321 121.022 118.700 0.001 0.000 3.083 66 N HA 0.393 5.133 4.740 -0.000 0.000 0.260 66 N C 1.329 176.843 175.510 0.007 0.000 1.163 66 N CA 0.014 53.063 53.050 -0.003 0.000 1.060 66 N CB 0.615 39.101 38.487 -0.001 0.000 1.345 66 N HN 0.976 nan 8.380 nan 0.000 0.515 67 G N 0.063 108.867 108.800 0.007 0.000 2.708 67 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.229 67 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.229 67 G C 0.424 175.351 174.900 0.045 0.000 1.236 67 G CA 0.177 45.293 45.100 0.027 0.000 0.749 67 G HN 0.353 nan 8.290 nan 0.000 0.515 68 V N 2.081 122.018 119.914 0.038 0.000 3.237 68 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 68 V C 0.929 177.045 176.094 0.037 0.000 1.096 68 V CA 0.864 63.189 62.300 0.042 0.000 1.130 68 V CB 1.571 33.413 31.823 0.031 0.000 1.048 68 V HN 0.695 nan 8.190 nan 0.000 0.484 69 I N 0.778 121.372 120.570 0.040 0.000 3.149 69 I HA 0.491 4.661 4.170 -0.000 0.000 0.310 69 I C -0.556 175.579 176.117 0.030 0.000 1.343 69 I CA -0.460 60.859 61.300 0.033 0.000 0.955 69 I CB 2.781 40.806 38.000 0.042 0.000 1.309 69 I HN 0.800 nan 8.210 nan 0.000 0.478 70 T N 1.061 115.628 114.554 0.022 0.000 2.895 70 T HA 0.407 4.757 4.350 -0.000 0.000 0.283 70 T C -0.259 174.454 174.700 0.020 0.000 1.014 70 T CA -0.697 61.414 62.100 0.019 0.000 1.037 70 T CB 1.766 70.641 68.868 0.012 0.000 1.006 70 T HN 0.705 nan 8.240 nan 0.000 0.468 71 K N 1.244 121.655 120.400 0.018 0.000 2.339 71 K HA 0.014 4.334 4.320 -0.000 0.000 0.260 71 K C 0.899 177.510 176.600 0.019 0.000 0.989 71 K CA 1.126 57.423 56.287 0.017 0.000 0.888 71 K CB 0.029 32.535 32.500 0.008 0.000 0.983 71 K HN 1.039 nan 8.250 nan 0.000 0.515 72 D N -1.110 119.305 120.400 0.026 0.000 2.673 72 D HA -0.336 4.304 4.640 -0.000 0.000 0.186 72 D C 0.762 177.079 176.300 0.030 0.000 1.079 72 D CA 2.210 56.228 54.000 0.029 0.000 1.050 72 D CB -0.876 39.932 40.800 0.013 0.000 1.118 72 D HN 0.776 nan 8.370 nan 0.000 0.426 73 E N -0.051 120.163 120.200 0.024 0.000 2.276 73 E HA 0.271 4.621 4.350 -0.000 0.000 0.193 73 E C 2.073 178.683 176.600 0.017 0.000 0.983 73 E CA 0.681 57.089 56.400 0.013 0.000 0.861 73 E CB -0.119 29.587 29.700 0.009 0.000 0.817 73 E HN 0.528 nan 8.360 nan 0.000 0.485 74 A N 0.907 123.750 122.820 0.037 0.000 1.984 74 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 74 A C 1.714 179.371 177.584 0.121 0.000 1.173 74 A CA 0.557 52.629 52.037 0.058 0.000 0.673 74 A CB -0.125 18.913 19.000 0.063 0.000 0.830 74 A HN 0.211 nan 8.150 nan 0.000 0.453 75 E N -0.252 120.019 120.200 0.118 0.000 2.358 75 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 75 E C 1.792 178.506 176.600 0.189 0.000 1.010 75 E CA 0.924 57.447 56.400 0.205 0.000 0.856 75 E CB 0.035 29.816 29.700 0.135 0.000 0.795 75 E HN 0.439 nan 8.360 nan 0.000 0.504 76 K N 1.708 122.169 120.400 0.101 0.000 2.007 76 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 76 K C 1.864 178.507 176.600 0.070 0.000 1.047 76 K CA 1.108 57.433 56.287 0.063 0.000 0.937 76 K CB -0.403 32.111 32.500 0.023 0.000 0.718 76 K HN 0.063 nan 8.250 nan 0.000 0.438 77 L N -0.074 121.172 121.223 0.039 0.000 2.046 77 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 77 L C 2.373 179.348 176.870 0.174 0.000 1.077 77 L CA 1.300 56.131 54.840 -0.015 0.000 0.747 77 L CB -0.598 41.290 42.059 -0.285 0.000 0.896 77 L HN 0.143 nan 8.230 nan 0.000 0.432 78 F N 1.384 121.402 119.950 0.112 0.000 2.095 78 F HA -0.260 4.267 4.527 0.000 0.000 0.298 78 F C 2.497 178.453 175.800 0.260 0.000 1.104 78 F CA 1.663 59.799 58.000 0.227 0.000 1.232 78 F CB -0.551 38.577 39.000 0.213 0.000 0.987 78 F HN 0.106 nan 8.300 nan 0.000 0.475 79 N N 0.620 119.400 118.700 0.134 0.000 2.104 79 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 79 N C 1.841 177.382 175.510 0.051 0.000 1.024 79 N CA 1.924 55.026 53.050 0.087 0.000 0.853 79 N CB -0.300 38.243 38.487 0.094 0.000 1.008 79 N HN 0.627 nan 8.380 nan 0.000 0.424 80 Q N 0.121 119.956 119.800 0.058 0.000 1.990 80 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 80 Q C 1.203 177.224 176.000 0.035 0.000 0.980 80 Q CA 1.025 56.855 55.803 0.044 0.000 0.832 80 Q CB -0.535 28.229 28.738 0.044 0.000 0.897 80 Q HN 0.229 nan 8.270 nan 0.000 0.427 81 D N 1.083 121.529 120.400 0.078 0.000 2.200 81 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 81 D C 2.124 178.445 176.300 0.035 0.000 1.008 81 D CA 1.596 55.637 54.000 0.068 0.000 0.872 81 D CB -0.205 40.703 40.800 0.181 0.000 0.923 81 D HN 0.114 nan 8.370 nan 0.000 0.447 82 V N 0.747 120.655 119.914 -0.010 0.000 2.358 82 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 82 V C 2.154 178.190 176.094 -0.098 0.000 1.047 82 V CA 1.887 64.121 62.300 -0.110 0.000 1.035 82 V CB -0.433 31.086 31.823 -0.507 0.000 0.658 82 V HN 0.080 nan 8.190 nan 0.000 0.452 83 D N 0.395 120.763 120.400 -0.052 0.000 2.097 83 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 83 D C 2.123 178.404 176.300 -0.033 0.000 0.984 83 D CA 1.419 55.405 54.000 -0.023 0.000 0.826 83 D CB -0.197 40.612 40.800 0.015 0.000 0.973 83 D HN 0.340 nan 8.370 nan 0.000 0.460 84 A N 0.268 123.073 122.820 -0.026 0.000 2.024 84 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 84 A C 2.246 179.796 177.584 -0.057 0.000 1.164 84 A CA 2.105 54.121 52.037 -0.034 0.000 0.643 84 A CB -0.863 18.119 19.000 -0.030 0.000 0.806 84 A HN 0.341 nan 8.150 nan 0.000 0.451 85 A N -0.442 122.341 122.820 -0.062 0.000 1.840 85 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 85 A C 2.138 179.641 177.584 -0.134 0.000 1.198 85 A CA 1.651 53.640 52.037 -0.080 0.000 0.608 85 A CB -1.112 17.869 19.000 -0.031 0.000 0.839 85 A HN 0.502 nan 8.150 nan 0.000 0.443 86 V N 0.613 120.436 119.914 -0.153 0.000 2.453 86 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 86 V C 2.598 178.608 176.094 -0.140 0.000 1.068 86 V CA 2.317 64.489 62.300 -0.213 0.000 1.070 86 V CB -1.088 30.669 31.823 -0.110 0.000 0.664 86 V HN 0.496 nan 8.190 nan 0.000 0.461 87 R N 0.364 120.816 120.500 -0.081 0.000 2.066 87 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 87 R C 2.613 178.877 176.300 -0.059 0.000 1.131 87 R CA 1.400 57.471 56.100 -0.049 0.000 0.955 87 R CB -0.925 29.357 30.300 -0.031 0.000 0.851 87 R HN 0.565 nan 8.270 nan 0.000 0.432 88 G N 1.618 110.374 108.800 -0.074 0.000 2.440 88 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 88 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 88 G C 1.493 176.345 174.900 -0.079 0.000 1.154 88 G CA 0.678 45.736 45.100 -0.069 0.000 0.767 88 G HN 0.151 nan 8.290 nan 0.000 0.552 89 I N 0.378 120.869 120.570 -0.133 0.000 2.163 89 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 89 I C 2.605 178.677 176.117 -0.076 0.000 1.085 89 I CA 0.908 62.113 61.300 -0.159 0.000 1.347 89 I CB -0.149 37.618 38.000 -0.389 0.000 1.044 89 I HN 0.140 nan 8.210 nan 0.000 0.408 90 L N -0.160 121.031 121.223 -0.054 0.000 2.291 90 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 90 L C 2.351 179.229 176.870 0.014 0.000 1.120 90 L CA 0.819 55.672 54.840 0.020 0.000 0.799 90 L CB -0.472 41.614 42.059 0.046 0.000 0.925 90 L HN 0.177 nan 8.230 nan 0.000 0.446 91 R N -0.342 120.154 120.500 -0.006 0.000 2.275 91 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 91 R C 0.701 177.000 176.300 -0.002 0.000 0.989 91 R CA -0.001 56.097 56.100 -0.003 0.000 1.016 91 R CB 0.007 30.300 30.300 -0.012 0.000 0.918 91 R HN 0.205 nan 8.270 nan 0.000 0.473 92 N N 0.165 118.863 118.700 -0.004 0.000 2.400 92 N HA 0.146 4.886 4.740 -0.000 0.000 0.288 92 N C 0.177 175.694 175.510 0.013 0.000 1.024 92 N CA 0.025 53.075 53.050 0.000 0.000 0.894 92 N CB 1.869 40.351 38.487 -0.009 0.000 1.173 92 N HN -0.020 nan 8.380 nan 0.000 0.487 93 A N 4.608 127.437 122.820 0.014 0.000 1.898 93 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 93 A C 1.918 179.517 177.584 0.025 0.000 1.181 93 A CA 1.174 53.223 52.037 0.021 0.000 0.620 93 A CB -0.220 18.790 19.000 0.016 0.000 0.819 93 A HN 0.805 nan 8.150 nan 0.000 0.442 94 K N -0.528 119.885 120.400 0.021 0.000 2.209 94 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 94 K C 1.587 178.208 176.600 0.033 0.000 1.048 94 K CA 1.289 57.591 56.287 0.025 0.000 0.940 94 K CB -0.240 32.274 32.500 0.025 0.000 0.729 94 K HN 0.532 nan 8.250 nan 0.000 0.451 95 L N -0.210 121.032 121.223 0.032 0.000 2.357 95 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 95 L C 2.377 179.301 176.870 0.090 0.000 1.075 95 L CA 0.295 55.160 54.840 0.042 0.000 0.830 95 L CB -0.321 41.738 42.059 0.001 0.000 0.996 95 L HN 0.027 nan 8.230 nan 0.000 0.467 96 K N 1.154 121.603 120.400 0.081 0.000 2.044 96 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 96 K C -0.462 176.222 176.600 0.139 0.000 1.049 96 K CA 1.778 58.142 56.287 0.128 0.000 0.927 96 K CB -0.737 31.814 32.500 0.085 0.000 0.713 96 K HN 0.134 nan 8.250 nan 0.000 0.443 97 P HA -0.138 nan 4.420 nan 0.000 0.215 97 P C 1.462 178.811 177.300 0.082 0.000 1.157 97 P CA 1.065 64.206 63.100 0.069 0.000 0.863 97 P CB 0.074 31.802 31.700 0.047 0.000 0.787 98 V N -0.949 119.025 119.914 0.099 0.000 2.233 98 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 98 V C 2.304 178.496 176.094 0.163 0.000 1.050 98 V CA 1.972 64.341 62.300 0.115 0.000 1.010 98 V CB -1.582 30.304 31.823 0.106 0.000 0.637 98 V HN 0.072 nan 8.190 nan 0.000 0.444 99 Y N 1.137 121.469 120.300 0.053 0.000 2.139 99 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 99 Y C 2.348 178.277 175.900 0.048 0.000 1.179 99 Y CA 2.097 60.228 58.100 0.052 0.000 1.161 99 Y CB -0.127 38.353 38.460 0.033 0.000 0.970 99 Y HN 0.325 nan 8.280 nan 0.000 0.511 100 D N -0.919 119.454 120.400 -0.044 0.000 2.224 100 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 100 D C 2.258 178.512 176.300 -0.077 0.000 0.965 100 D CA 1.423 55.350 54.000 -0.122 0.000 0.852 100 D CB -0.190 40.598 40.800 -0.019 0.000 0.947 100 D HN 0.431 nan 8.370 nan 0.000 0.494 101 S N -0.786 114.910 115.700 -0.007 0.000 2.558 101 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 101 S C 0.779 175.417 174.600 0.063 0.000 0.975 101 S CA -0.281 57.937 58.200 0.030 0.000 0.912 101 S CB -0.107 63.127 63.200 0.057 0.000 0.776 101 S HN 0.055 nan 8.310 nan 0.000 0.526 102 L N 2.959 124.202 121.223 0.032 0.000 2.379 102 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 102 L C 0.528 177.373 176.870 -0.042 0.000 1.084 102 L CA -1.023 53.848 54.840 0.052 0.000 0.802 102 L CB 0.593 42.704 42.059 0.087 0.000 1.175 102 L HN 0.350 nan 8.230 nan 0.000 0.448 103 D N 1.314 121.681 120.400 -0.055 0.000 2.414 103 D HA 0.086 4.726 4.640 -0.000 0.000 0.251 103 D C 0.906 177.138 176.300 -0.113 0.000 1.252 103 D CA -0.069 53.880 54.000 -0.086 0.000 0.999 103 D CB 1.072 41.809 40.800 -0.106 0.000 1.093 103 D HN 0.556 nan 8.370 nan 0.000 0.515 104 A N 0.337 123.107 122.820 -0.084 0.000 1.884 104 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 104 A C 2.437 179.971 177.584 -0.083 0.000 1.197 104 A CA 2.393 54.404 52.037 -0.044 0.000 0.637 104 A CB -1.110 17.901 19.000 0.018 0.000 0.827 104 A HN 0.433 nan 8.150 nan 0.000 0.450 105 V N -0.222 119.558 119.914 -0.224 0.000 2.307 105 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 105 V C 2.605 178.362 176.094 -0.561 0.000 1.045 105 V CA 2.193 64.156 62.300 -0.561 0.000 1.024 105 V CB -0.824 30.493 31.823 -0.843 0.000 0.651 105 V HN 0.516 nan 8.190 nan 0.000 0.449 106 R N -0.363 119.883 120.500 -0.424 0.000 2.148 106 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 106 R C 2.491 178.691 176.300 -0.167 0.000 1.103 106 R CA 0.867 56.740 56.100 -0.378 0.000 0.983 106 R CB -0.274 29.892 30.300 -0.223 0.000 0.874 106 R HN 0.484 nan 8.270 nan 0.000 0.451 107 R N 0.248 120.710 120.500 -0.064 0.000 2.120 107 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 107 R C 2.198 178.582 176.300 0.140 0.000 1.123 107 R CA 1.303 57.492 56.100 0.148 0.000 0.975 107 R CB -0.206 30.124 30.300 0.050 0.000 0.866 107 R HN 0.172 nan 8.270 nan 0.000 0.446 108 A N 0.949 123.751 122.820 -0.029 0.000 1.968 108 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 108 A C 2.272 179.761 177.584 -0.158 0.000 1.169 108 A CA 1.377 53.388 52.037 -0.044 0.000 0.638 108 A CB -0.323 18.722 19.000 0.074 0.000 0.812 108 A HN 0.364 nan 8.150 nan 0.000 0.446 109 A N -0.783 121.806 122.820 -0.385 0.000 2.014 109 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 109 A C 2.038 179.488 177.584 -0.223 0.000 1.163 109 A CA 1.551 53.233 52.037 -0.592 0.000 0.652 109 A CB -0.384 17.642 19.000 -1.623 0.000 0.808 109 A HN 0.530 nan 8.150 nan 0.000 0.449 110 L N -0.154 121.092 121.223 0.037 0.000 2.095 110 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 110 L C 2.063 178.945 176.870 0.020 0.000 1.080 110 L CA 1.289 56.264 54.840 0.226 0.000 0.759 110 L CB -0.416 41.817 42.059 0.290 0.000 0.914 110 L HN 0.294 nan 8.230 nan 0.000 0.439 111 I N 0.150 120.703 120.570 -0.028 0.000 2.194 111 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 111 I C 2.318 178.428 176.117 -0.013 0.000 1.093 111 I CA 1.806 63.057 61.300 -0.082 0.000 1.355 111 I CB -1.659 36.278 38.000 -0.105 0.000 1.046 111 I HN 0.489 nan 8.210 nan 0.000 0.413 112 N N 0.706 119.394 118.700 -0.020 0.000 2.036 112 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 112 N C 2.040 177.605 175.510 0.091 0.000 1.037 112 N CA 1.656 54.718 53.050 0.019 0.000 0.855 112 N CB -0.049 38.448 38.487 0.015 0.000 1.033 112 N HN 0.174 nan 8.380 nan 0.000 0.423 113 M N -0.269 119.328 119.600 -0.004 0.000 2.065 113 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 113 M C 2.050 178.284 176.300 -0.109 0.000 1.069 113 M CA 1.315 56.511 55.300 -0.173 0.000 1.110 113 M CB -0.291 32.072 32.600 -0.395 0.000 1.328 113 M HN 0.111 nan 8.290 nan 0.000 0.405 114 V N -0.036 119.836 119.914 -0.069 0.000 2.392 114 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 114 V C 2.097 178.198 176.094 0.012 0.000 1.059 114 V CA 1.838 64.106 62.300 -0.054 0.000 1.051 114 V CB -0.917 30.860 31.823 -0.077 0.000 0.658 114 V HN 0.386 nan 8.190 nan 0.000 0.455 115 F N 0.991 120.901 119.950 -0.066 0.000 2.102 115 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 115 F C 2.594 178.407 175.800 0.022 0.000 1.105 115 F CA 2.416 60.405 58.000 -0.018 0.000 1.239 115 F CB -0.390 38.612 39.000 0.003 0.000 0.991 115 F HN 0.166 nan 8.300 nan 0.000 0.474 116 Q N 0.291 120.308 119.800 0.361 0.000 2.046 116 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 116 Q C 1.768 177.832 176.000 0.107 0.000 0.975 116 Q CA 2.262 58.231 55.803 0.277 0.000 0.836 116 Q CB -0.179 28.735 28.738 0.293 0.000 0.896 116 Q HN 0.622 nan 8.270 nan 0.000 0.428 117 M N -1.942 117.678 119.600 0.035 0.000 2.412 117 M HA 0.441 4.921 4.480 -0.000 0.000 0.315 117 M C 0.313 176.609 176.300 -0.007 0.000 1.092 117 M CA 0.291 55.607 55.300 0.027 0.000 0.974 117 M CB 1.239 33.865 32.600 0.043 0.000 1.437 117 M HN 0.160 nan 8.290 nan 0.000 0.524 118 G N 2.180 110.955 108.800 -0.042 0.000 2.755 118 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 118 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 118 G C 0.066 174.940 174.900 -0.044 0.000 1.427 118 G CA 0.153 45.219 45.100 -0.055 0.000 0.873 118 G HN 0.679 nan 8.290 nan 0.000 0.580 119 E N -0.376 119.794 120.200 -0.051 0.000 2.063 119 E HA -0.343 4.007 4.350 -0.000 0.000 0.221 119 E C 2.676 179.264 176.600 -0.020 0.000 1.052 119 E CA 3.726 60.100 56.400 -0.044 0.000 0.891 119 E CB -0.539 29.136 29.700 -0.043 0.000 0.792 119 E HN 1.293 nan 8.360 nan 0.000 0.482 120 T N -2.230 112.318 114.554 -0.010 0.000 2.929 120 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 120 T C 1.871 176.590 174.700 0.033 0.000 1.085 120 T CA 1.402 63.507 62.100 0.008 0.000 1.125 120 T CB -0.707 68.163 68.868 0.003 0.000 0.874 120 T HN 0.347 nan 8.240 nan 0.000 0.494 121 G N 0.991 109.811 108.800 0.033 0.000 2.402 121 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.216 121 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.216 121 G C 1.498 176.498 174.900 0.167 0.000 1.162 121 G CA 0.920 46.067 45.100 0.079 0.000 0.777 121 G HN 0.541 nan 8.290 nan 0.000 0.539 122 V N 1.073 121.027 119.914 0.067 0.000 3.573 122 V HA 0.235 4.355 4.120 -0.000 0.000 0.270 122 V C 2.730 178.887 176.094 0.104 0.000 1.221 122 V CA 1.048 63.355 62.300 0.013 0.000 1.163 122 V CB 0.100 31.810 31.823 -0.189 0.000 0.847 122 V HN 0.445 nan 8.190 nan 0.000 0.468 123 A N 0.703 123.581 122.820 0.097 0.000 2.132 123 A HA 0.214 4.534 4.320 -0.000 0.000 0.213 123 A C 2.268 179.915 177.584 0.104 0.000 1.154 123 A CA 1.074 53.156 52.037 0.075 0.000 0.753 123 A CB -0.452 18.569 19.000 0.035 0.000 0.826 123 A HN 0.486 nan 8.150 nan 0.000 0.469 124 G N -0.859 108.025 108.800 0.140 0.000 2.448 124 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 124 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 124 G C 0.435 175.348 174.900 0.022 0.000 1.135 124 G CA 0.130 45.257 45.100 0.046 0.000 0.784 124 G HN 0.384 nan 8.290 nan 0.000 0.543 125 F N 2.533 122.465 119.950 -0.031 0.000 2.626 125 F HA 0.200 4.727 4.527 -0.000 0.000 0.374 125 F C 1.979 177.761 175.800 -0.030 0.000 1.184 125 F CA -0.099 57.886 58.000 -0.026 0.000 1.339 125 F CB -0.661 38.307 39.000 -0.053 0.000 1.730 125 F HN -0.092 nan 8.300 nan 0.000 0.650 126 T N -0.379 114.226 114.554 0.085 0.000 2.684 126 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 126 T C 2.002 176.727 174.700 0.042 0.000 1.036 126 T CA 1.677 63.807 62.100 0.050 0.000 1.148 126 T CB -0.058 68.820 68.868 0.017 0.000 0.863 126 T HN 0.350 nan 8.240 nan 0.000 0.436 127 N N 1.223 119.945 118.700 0.037 0.000 2.080 127 N HA -0.012 4.728 4.740 -0.000 0.000 0.189 127 N C 2.154 177.684 175.510 0.033 0.000 1.036 127 N CA 1.096 54.161 53.050 0.026 0.000 0.846 127 N CB -0.707 37.790 38.487 0.018 0.000 1.015 127 N HN 0.258 nan 8.380 nan 0.000 0.423 128 S N 1.076 116.820 115.700 0.073 0.000 2.440 128 S HA 0.004 4.474 4.470 -0.000 0.000 0.238 128 S C 2.024 176.617 174.600 -0.012 0.000 1.010 128 S CA 0.566 58.796 58.200 0.051 0.000 0.972 128 S CB -0.191 63.088 63.200 0.132 0.000 0.774 128 S HN 0.252 nan 8.310 nan 0.000 0.501 129 L N 0.635 121.866 121.223 0.012 0.000 2.131 129 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 129 L C 2.710 179.575 176.870 -0.008 0.000 1.087 129 L CA 0.861 55.696 54.840 -0.009 0.000 0.767 129 L CB -0.334 41.737 42.059 0.019 0.000 0.917 129 L HN 0.242 nan 8.230 nan 0.000 0.441 130 R N 0.621 121.118 120.500 -0.005 0.000 2.070 130 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 130 R C 2.377 178.652 176.300 -0.041 0.000 1.138 130 R CA 1.733 57.822 56.100 -0.018 0.000 0.936 130 R CB -0.255 30.035 30.300 -0.015 0.000 0.839 130 R HN 0.175 nan 8.270 nan 0.000 0.429 131 M N 0.633 120.207 119.600 -0.044 0.000 2.143 131 M HA -0.259 4.221 4.480 -0.000 0.000 0.258 131 M C 2.331 178.567 176.300 -0.108 0.000 1.071 131 M CA 1.732 56.987 55.300 -0.075 0.000 1.088 131 M CB -0.351 32.221 32.600 -0.046 0.000 1.360 131 M HN 0.277 nan 8.290 nan 0.000 0.404 132 L N -0.505 120.690 121.223 -0.048 0.000 2.093 132 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 132 L C 2.602 179.478 176.870 0.010 0.000 1.085 132 L CA 1.252 56.110 54.840 0.029 0.000 0.755 132 L CB -0.461 41.621 42.059 0.038 0.000 0.904 132 L HN 0.415 nan 8.230 nan 0.000 0.435 133 Q N -0.447 119.344 119.800 -0.015 0.000 2.119 133 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 133 Q C 1.696 177.651 176.000 -0.074 0.000 0.972 133 Q CA 1.185 56.982 55.803 -0.010 0.000 0.847 133 Q CB -0.014 28.721 28.738 -0.005 0.000 0.903 133 Q HN 0.567 nan 8.270 nan 0.000 0.433 134 Q N 0.403 120.123 119.800 -0.133 0.000 2.373 134 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 134 Q C -0.588 175.202 176.000 -0.349 0.000 0.942 134 Q CA -0.059 55.635 55.803 -0.182 0.000 0.953 134 Q CB 0.335 28.985 28.738 -0.147 0.000 1.022 134 Q HN 0.032 nan 8.270 nan 0.000 0.502 135 K N 0.506 120.579 120.400 -0.545 0.000 3.148 135 K HA -0.210 4.110 4.320 -0.000 0.000 0.267 135 K C -0.721 175.017 176.600 -1.437 0.000 0.996 135 K CA 0.625 56.111 56.287 -1.336 0.000 0.737 135 K CB -1.233 30.815 32.500 -0.753 0.000 1.308 135 K HN 0.241 nan 8.250 nan 0.000 0.470 136 R N -0.188 119.773 120.500 -0.899 0.000 3.760 136 R HA 0.129 4.469 4.340 -0.000 0.000 0.310 136 R C 0.645 176.780 176.300 -0.274 0.000 1.414 136 R CA -0.385 55.406 56.100 -0.515 0.000 1.410 136 R CB -0.060 30.087 30.300 -0.256 0.000 1.459 136 R HN 0.367 nan 8.270 nan 0.000 0.663 137 W N 0.947 122.259 121.300 0.019 0.000 2.208 137 W HA -0.347 4.313 4.660 -0.000 0.000 0.329 137 W C 1.418 177.956 176.519 0.031 0.000 1.277 137 W CA 1.154 58.521 57.345 0.037 0.000 1.134 137 W CB -0.556 28.932 29.460 0.046 0.000 1.128 137 W HN 0.307 nan 8.180 nan 0.000 0.477 138 D N -0.251 120.313 120.400 0.273 0.000 2.170 138 D HA -0.268 4.372 4.640 -0.000 0.000 0.193 138 D C 1.799 178.151 176.300 0.087 0.000 1.004 138 D CA 2.224 56.313 54.000 0.148 0.000 0.860 138 D CB -0.523 40.339 40.800 0.104 0.000 0.931 138 D HN 0.339 nan 8.370 nan 0.000 0.448 139 E N -0.456 119.772 120.200 0.047 0.000 2.106 139 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 139 E C 2.022 178.639 176.600 0.028 0.000 0.984 139 E CA 0.842 57.252 56.400 0.016 0.000 0.806 139 E CB -0.010 29.677 29.700 -0.021 0.000 0.750 139 E HN 0.292 nan 8.360 nan 0.000 0.458 140 A N 0.766 123.614 122.820 0.046 0.000 1.968 140 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 140 A C 2.244 179.872 177.584 0.072 0.000 1.169 140 A CA 1.278 53.343 52.037 0.046 0.000 0.638 140 A CB -0.329 18.700 19.000 0.048 0.000 0.812 140 A HN 0.333 nan 8.150 nan 0.000 0.446 141 A N -0.907 121.984 122.820 0.119 0.000 2.066 141 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 141 A C 2.140 179.769 177.584 0.074 0.000 1.157 141 A CA 1.471 53.589 52.037 0.134 0.000 0.670 141 A CB -0.543 18.558 19.000 0.170 0.000 0.804 141 A HN 0.680 nan 8.150 nan 0.000 0.453 142 V N -0.044 119.897 119.914 0.044 0.000 2.878 142 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 142 V C 1.894 177.984 176.094 -0.006 0.000 1.075 142 V CA 1.899 64.197 62.300 -0.004 0.000 1.096 142 V CB -0.599 31.221 31.823 -0.004 0.000 0.724 142 V HN 0.748 nan 8.190 nan 0.000 0.467 143 N N -0.389 118.330 118.700 0.031 0.000 2.142 143 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 143 N C 1.815 177.388 175.510 0.106 0.000 1.023 143 N CA 1.232 54.311 53.050 0.048 0.000 0.852 143 N CB -0.109 38.409 38.487 0.051 0.000 0.998 143 N HN 0.480 nan 8.380 nan 0.000 0.424 144 L N 0.616 121.935 121.223 0.160 0.000 2.191 144 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 144 L C 2.411 179.432 176.870 0.252 0.000 1.103 144 L CA 0.653 55.692 54.840 0.331 0.000 0.769 144 L CB -0.351 41.928 42.059 0.366 0.000 0.908 144 L HN 0.240 nan 8.230 nan 0.000 0.438 145 A N -0.315 122.500 122.820 -0.008 0.000 2.131 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 145 A C 0.843 178.247 177.584 -0.299 0.000 1.158 145 A CA 1.148 52.950 52.037 -0.391 0.000 0.665 145 A CB -0.315 18.414 19.000 -0.451 0.000 0.795 145 A HN 0.200 nan 8.150 nan 0.000 0.460 146 K N 0.816 121.198 120.400 -0.029 0.000 2.389 146 K HA 0.542 4.862 4.320 -0.000 0.000 0.261 146 K C -0.706 175.966 176.600 0.120 0.000 1.014 146 K CA 0.499 56.804 56.287 0.030 0.000 0.920 146 K CB 1.362 33.865 32.500 0.006 0.000 1.149 146 K HN 0.373 nan 8.250 nan 0.000 0.444 147 S N 0.491 116.295 115.700 0.174 0.000 2.712 147 S HA 0.220 4.690 4.470 -0.000 0.000 0.279 147 S C 0.131 174.868 174.600 0.228 0.000 1.025 147 S CA -1.156 57.151 58.200 0.178 0.000 0.861 147 S CB 0.623 63.994 63.200 0.285 0.000 1.091 147 S HN 0.520 nan 8.310 nan 0.000 0.457 148 R N -0.465 120.141 120.500 0.176 0.000 2.120 148 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 148 R C 1.846 178.300 176.300 0.257 0.000 1.123 148 R CA 1.841 58.042 56.100 0.168 0.000 0.975 148 R CB -0.343 30.031 30.300 0.123 0.000 0.866 148 R HN 0.716 nan 8.270 nan 0.000 0.446 149 W N 1.141 122.558 121.300 0.195 0.000 2.311 149 W HA -0.324 4.337 4.660 0.000 0.000 0.326 149 W C 2.035 178.672 176.519 0.196 0.000 1.239 149 W CA 1.512 59.005 57.345 0.247 0.000 1.258 149 W CB -1.165 28.564 29.460 0.449 0.000 1.165 149 W HN 0.086 nan 8.180 nan 0.000 0.466 150 Y N 1.811 122.032 120.300 -0.131 0.000 2.165 150 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 150 Y C 2.269 178.061 175.900 -0.180 0.000 1.155 150 Y CA 2.777 60.654 58.100 -0.371 0.000 1.164 150 Y CB -0.996 37.349 38.460 -0.192 0.000 0.978 150 Y HN 0.024 nan 8.280 nan 0.000 0.513 151 N N -0.294 118.415 118.700 0.015 0.000 2.084 151 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 151 N C 1.743 177.186 175.510 -0.111 0.000 1.030 151 N CA 1.754 54.787 53.050 -0.027 0.000 0.849 151 N CB -0.238 38.291 38.487 0.070 0.000 1.012 151 N HN 0.386 nan 8.380 nan 0.000 0.423 152 Q N -0.735 119.031 119.800 -0.057 0.000 2.096 152 Q HA 0.041 4.381 4.340 -0.000 0.000 0.197 152 Q C 0.441 176.383 176.000 -0.097 0.000 0.964 152 Q CA 1.209 56.987 55.803 -0.042 0.000 0.838 152 Q CB -0.182 28.581 28.738 0.041 0.000 0.906 152 Q HN 0.505 nan 8.270 nan 0.000 0.444 153 T N -2.043 112.408 114.554 -0.172 0.000 3.504 153 T HA 0.269 4.619 4.350 -0.000 0.000 0.286 153 T C -2.186 172.259 174.700 -0.426 0.000 1.530 153 T CA -1.499 60.478 62.100 -0.204 0.000 1.652 153 T CB 1.327 70.168 68.868 -0.045 0.000 0.895 153 T HN -0.074 nan 8.240 nan 0.000 0.674 154 P HA -0.155 nan 4.420 nan 0.000 0.216 154 P C 1.141 178.164 177.300 -0.462 0.000 1.150 154 P CA 1.124 63.723 63.100 -0.835 0.000 0.837 154 P CB 0.151 31.348 31.700 -0.839 0.000 0.786 155 N N -0.541 117.990 118.700 -0.282 0.000 2.084 155 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 155 N C 2.256 177.682 175.510 -0.139 0.000 1.030 155 N CA 0.539 53.486 53.050 -0.172 0.000 0.849 155 N CB -0.260 38.154 38.487 -0.121 0.000 1.012 155 N HN 0.009 nan 8.380 nan 0.000 0.423 156 R N 1.409 121.838 120.500 -0.118 0.000 2.062 156 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 156 R C 2.184 178.466 176.300 -0.029 0.000 1.136 156 R CA 1.318 57.415 56.100 -0.005 0.000 0.948 156 R CB -0.673 29.684 30.300 0.095 0.000 0.845 156 R HN 0.187 nan 8.270 nan 0.000 0.430 157 A N 1.473 124.096 122.820 -0.328 0.000 1.948 157 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 157 A C 2.150 179.636 177.584 -0.163 0.000 1.177 157 A CA 1.776 53.420 52.037 -0.654 0.000 0.636 157 A CB -0.366 17.965 19.000 -1.115 0.000 0.815 157 A HN 0.340 nan 8.150 nan 0.000 0.449 158 K N -0.838 119.507 120.400 -0.092 0.000 2.057 158 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 158 K C 2.370 178.979 176.600 0.014 0.000 1.049 158 K CA 1.480 57.780 56.287 0.023 0.000 0.931 158 K CB -0.195 32.299 32.500 -0.010 0.000 0.714 158 K HN 0.404 nan 8.250 nan 0.000 0.440 159 R N 0.429 120.906 120.500 -0.039 0.000 2.066 159 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 159 R C 2.334 178.713 176.300 0.131 0.000 1.131 159 R CA 1.184 57.225 56.100 -0.099 0.000 0.955 159 R CB -0.325 29.762 30.300 -0.355 0.000 0.851 159 R HN 0.010 nan 8.270 nan 0.000 0.432 160 V N 1.454 121.522 119.914 0.258 0.000 2.358 160 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 160 V C 2.315 178.617 176.094 0.346 0.000 1.047 160 V CA 1.319 63.810 62.300 0.320 0.000 1.035 160 V CB -0.371 31.772 31.823 0.534 0.000 0.658 160 V HN 0.241 nan 8.190 nan 0.000 0.452 161 I N 0.195 120.998 120.570 0.389 0.000 2.142 161 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 161 I C 2.603 178.871 176.117 0.251 0.000 1.078 161 I CA 1.992 63.527 61.300 0.391 0.000 1.343 161 I CB -1.836 36.311 38.000 0.245 0.000 1.046 161 I HN 0.299 nan 8.210 nan 0.000 0.405 162 T N 1.041 115.680 114.554 0.141 0.000 2.620 162 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 162 T C 1.873 176.586 174.700 0.023 0.000 1.044 162 T CA 2.549 64.691 62.100 0.070 0.000 1.161 162 T CB -0.437 68.449 68.868 0.030 0.000 0.862 162 T HN 0.394 nan 8.240 nan 0.000 0.438 163 T N 1.212 115.762 114.554 -0.005 0.000 2.759 163 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 163 T C 1.565 176.085 174.700 -0.299 0.000 1.042 163 T CA 1.072 63.056 62.100 -0.193 0.000 1.140 163 T CB -0.437 68.285 68.868 -0.244 0.000 0.864 163 T HN 0.272 nan 8.240 nan 0.000 0.455 164 F N 1.079 120.975 119.950 -0.089 0.000 2.128 164 F HA 0.146 4.673 4.527 -0.000 0.000 0.295 164 F C 2.564 178.268 175.800 -0.160 0.000 1.100 164 F CA 0.669 58.598 58.000 -0.119 0.000 1.260 164 F CB -0.368 38.655 39.000 0.039 0.000 1.009 164 F HN -0.044 nan 8.300 nan 0.000 0.476 165 R N -0.034 120.568 120.500 0.170 0.000 2.115 165 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 165 R C 1.902 178.194 176.300 -0.014 0.000 1.111 165 R CA 1.979 58.165 56.100 0.144 0.000 0.976 165 R CB -0.306 30.084 30.300 0.150 0.000 0.870 165 R HN 0.419 nan 8.270 nan 0.000 0.445 166 T N -5.022 109.462 114.554 -0.117 0.000 3.000 166 T HA 0.232 4.582 4.350 -0.000 0.000 0.248 166 T C 1.298 175.823 174.700 -0.291 0.000 1.034 166 T CA 0.468 62.475 62.100 -0.154 0.000 1.060 166 T CB 0.670 69.487 68.868 -0.085 0.000 0.983 166 T HN 0.335 nan 8.240 nan 0.000 0.482 167 G N 1.717 110.275 108.800 -0.404 0.000 2.143 167 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 167 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 167 G C 0.243 174.889 174.900 -0.424 0.000 0.991 167 G CA 0.845 45.656 45.100 -0.482 0.000 0.689 167 G HN 1.269 nan 8.290 nan 0.000 0.522 168 T N -4.361 109.971 114.554 -0.371 0.000 2.883 168 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 168 T C 0.285 174.780 174.700 -0.342 0.000 1.041 168 T CA -0.407 61.510 62.100 -0.305 0.000 1.007 168 T CB 1.380 70.191 68.868 -0.095 0.000 1.220 168 T HN 0.367 nan 8.240 nan 0.000 0.552 169 W N 0.121 121.429 121.300 0.013 0.000 3.102 169 W HA 0.310 4.970 4.660 -0.000 0.000 0.401 169 W C 0.910 177.515 176.519 0.144 0.000 1.070 169 W CA -0.565 56.834 57.345 0.091 0.000 1.921 169 W CB 0.023 29.503 29.460 0.034 0.000 1.118 169 W HN 0.702 nan 8.180 nan 0.000 0.647 170 D N 1.186 121.718 120.400 0.220 0.000 2.172 170 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 170 D C 2.213 178.573 176.300 0.100 0.000 0.999 170 D CA 1.918 55.999 54.000 0.134 0.000 0.856 170 D CB -0.470 40.367 40.800 0.061 0.000 0.934 170 D HN 0.196 nan 8.370 nan 0.000 0.453 171 A N -0.693 122.171 122.820 0.074 0.000 2.172 171 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 171 A C 0.822 178.215 177.584 -0.318 0.000 1.154 171 A CA 0.720 52.669 52.037 -0.146 0.000 0.701 171 A CB -0.467 18.374 19.000 -0.264 0.000 0.789 171 A HN 0.301 nan 8.150 nan 0.000 0.465 172 Y N -0.314 120.051 120.300 0.108 0.000 2.660 172 Y HA 0.230 4.780 4.550 0.000 0.000 0.254 172 Y C 0.654 176.585 175.900 0.052 0.000 1.176 172 Y CA -0.969 57.184 58.100 0.087 0.000 1.195 172 Y CB 0.305 38.844 38.460 0.132 0.000 1.190 172 Y HN -0.037 nan 8.280 nan 0.000 0.535 173 K N 0.000 120.487 120.400 0.145 0.000 2.780 173 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 173 K CA 0.000 56.342 56.287 0.091 0.000 0.838 173 K CB 0.000 32.542 32.500 0.070 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543