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 3lrd_1_A DATA FIRST_RESID 6 DATA SEQUENCE HTTPWTNPGL AENFMNSFMQ GLSSMPGFTA SQLDNMSTIA QSMVQSIQSL DATA SEQUENCE AAQGRTSPNK LQALNMAFAS SMAEIAASQE GGGSLSTKTS SIASAMSNAF DATA SEQUENCE LQTTGVVNQP FINEITQLVS MFAQAGMND 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.264 175.328 -0.106 0.000 0.993 6 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 6 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 7 T N 3.618 118.218 114.554 0.076 0.000 2.814 7 T HA 0.468 4.818 4.350 0.001 0.000 0.297 7 T C 0.611 175.138 174.700 -0.289 0.000 0.956 7 T CA 0.257 62.297 62.100 -0.100 0.000 1.123 7 T CB 0.324 69.159 68.868 -0.056 0.000 0.902 7 T HN 0.626 nan 8.240 nan 0.000 0.528 8 T N 0.778 115.042 114.554 -0.483 0.000 2.864 8 T HA 0.507 4.857 4.350 0.001 0.000 0.289 8 T C -2.376 171.800 174.700 -0.874 0.000 1.082 8 T CA -2.159 59.404 62.100 -0.894 0.000 1.009 8 T CB 1.528 69.369 68.868 -1.711 0.000 1.234 8 T HN 0.071 nan 8.240 nan 0.000 0.526 9 P HA 0.089 nan 4.420 nan 0.000 0.228 9 P C 0.348 177.446 177.300 -0.336 0.000 1.151 9 P CA 0.701 63.405 63.100 -0.660 0.000 0.770 9 P CB -0.219 30.929 31.700 -0.920 0.000 0.786 10 W N -3.312 117.874 121.300 -0.189 0.000 3.239 10 W HA 0.372 5.032 4.660 -0.001 0.000 0.348 10 W C 1.062 177.532 176.519 -0.081 0.000 1.183 10 W CA -0.108 57.161 57.345 -0.126 0.000 1.819 10 W CB -1.731 27.649 29.460 -0.132 0.000 1.091 10 W HN -0.339 nan 8.180 nan 0.000 0.629 11 T N 1.689 116.141 114.554 -0.170 0.000 2.737 11 T HA -0.145 4.205 4.350 0.001 0.000 0.265 11 T C 0.462 175.146 174.700 -0.027 0.000 1.038 11 T CA 1.825 63.871 62.100 -0.090 0.000 1.144 11 T CB -0.449 68.330 68.868 -0.149 0.000 0.866 11 T HN 0.398 nan 8.240 nan 0.000 0.434 12 N N -0.784 117.895 118.700 -0.036 0.000 2.825 12 N HA 0.319 5.060 4.740 0.001 0.000 0.253 12 N C -2.931 172.574 175.510 -0.008 0.000 1.426 12 N CA -1.887 51.156 53.050 -0.011 0.000 0.851 12 N CB 0.782 39.259 38.487 -0.017 0.000 1.470 12 N HN -0.271 nan 8.380 nan 0.000 0.517 13 P HA 0.021 nan 4.420 nan 0.000 0.218 13 P C 1.304 178.599 177.300 -0.009 0.000 1.149 13 P CA 1.821 64.923 63.100 0.002 0.000 0.817 13 P CB -0.147 31.555 31.700 0.003 0.000 0.785 14 G N 0.005 108.797 108.800 -0.013 0.000 2.402 14 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 14 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 14 G C 1.555 176.444 174.900 -0.019 0.000 1.162 14 G CA 0.423 45.514 45.100 -0.015 0.000 0.777 14 G HN 0.225 nan 8.290 nan 0.000 0.539 15 L N 0.622 121.827 121.223 -0.031 0.000 2.056 15 L HA -0.009 4.331 4.340 0.001 0.000 0.207 15 L C 3.403 180.256 176.870 -0.028 0.000 1.078 15 L CA 0.915 55.729 54.840 -0.044 0.000 0.749 15 L CB -0.376 41.625 42.059 -0.095 0.000 0.901 15 L HN 0.295 nan 8.230 nan 0.000 0.433 16 A N 0.210 123.015 122.820 -0.026 0.000 1.877 16 A HA -0.237 4.083 4.320 0.001 0.000 0.216 16 A C 2.162 179.746 177.584 -0.001 0.000 1.186 16 A CA 1.876 53.916 52.037 0.006 0.000 0.620 16 A CB -0.457 18.556 19.000 0.021 0.000 0.822 16 A HN 0.462 nan 8.150 nan 0.000 0.443 17 E N -0.138 120.047 120.200 -0.025 0.000 2.072 17 E HA -0.155 4.196 4.350 0.001 0.000 0.191 17 E C 1.817 178.385 176.600 -0.054 0.000 0.985 17 E CA 1.111 57.478 56.400 -0.055 0.000 0.801 17 E CB -0.199 29.478 29.700 -0.038 0.000 0.750 17 E HN 0.534 nan 8.360 nan 0.000 0.452 18 N N 0.548 119.237 118.700 -0.018 0.000 2.166 18 N HA -0.153 4.587 4.740 0.001 0.000 0.186 18 N C 1.544 177.056 175.510 0.003 0.000 1.019 18 N CA 0.754 53.797 53.050 -0.011 0.000 0.856 18 N CB -0.379 38.110 38.487 0.004 0.000 0.993 18 N HN 0.118 nan 8.380 nan 0.000 0.426 19 F N 1.579 121.445 119.950 -0.141 0.000 2.102 19 F HA -0.082 4.446 4.527 0.002 0.000 0.298 19 F C 2.233 177.940 175.800 -0.156 0.000 1.105 19 F CA 1.329 59.227 58.000 -0.169 0.000 1.239 19 F CB -0.269 38.586 39.000 -0.240 0.000 0.991 19 F HN -0.072 nan 8.300 nan 0.000 0.474 20 M N 0.132 119.527 119.600 -0.342 0.000 2.086 20 M HA -0.257 4.224 4.480 0.001 0.000 0.261 20 M C 1.920 178.059 176.300 -0.270 0.000 1.067 20 M CA 2.297 57.206 55.300 -0.650 0.000 1.116 20 M CB -0.848 31.241 32.600 -0.852 0.000 1.348 20 M HN 0.232 nan 8.290 nan 0.000 0.407 21 N N -0.362 118.236 118.700 -0.171 0.000 2.142 21 N HA -0.139 4.601 4.740 0.001 0.000 0.186 21 N C 1.811 177.273 175.510 -0.080 0.000 1.023 21 N CA 1.410 54.407 53.050 -0.088 0.000 0.852 21 N CB -0.061 38.385 38.487 -0.067 0.000 0.998 21 N HN 0.190 nan 8.380 nan 0.000 0.424 22 S N 0.079 115.718 115.700 -0.102 0.000 2.368 22 S HA -0.151 4.320 4.470 0.001 0.000 0.225 22 S C 1.705 176.230 174.600 -0.126 0.000 1.030 22 S CA 0.835 58.976 58.200 -0.098 0.000 0.999 22 S CB -0.430 62.726 63.200 -0.074 0.000 0.844 22 S HN 0.400 nan 8.310 nan 0.000 0.459 23 F N 1.804 121.559 119.950 -0.324 0.000 2.095 23 F HA -0.124 4.404 4.527 0.002 0.000 0.298 23 F C 2.143 177.870 175.800 -0.122 0.000 1.104 23 F CA 1.869 59.710 58.000 -0.266 0.000 1.232 23 F CB -0.354 38.470 39.000 -0.293 0.000 0.987 23 F HN 0.202 nan 8.300 nan 0.000 0.475 24 M N 0.497 120.018 119.600 -0.132 0.000 2.086 24 M HA -0.211 4.270 4.480 0.001 0.000 0.261 24 M C 2.193 178.341 176.300 -0.253 0.000 1.067 24 M CA 1.639 56.811 55.300 -0.214 0.000 1.116 24 M CB -1.420 31.187 32.600 0.011 0.000 1.348 24 M HN 0.337 nan 8.290 nan 0.000 0.407 25 Q N -0.691 119.010 119.800 -0.166 0.000 2.062 25 Q HA -0.183 4.158 4.340 0.001 0.000 0.209 25 Q C 2.073 177.971 176.000 -0.169 0.000 0.996 25 Q CA 1.821 57.544 55.803 -0.133 0.000 0.859 25 Q CB -0.688 27.995 28.738 -0.091 0.000 0.920 25 Q HN 0.674 nan 8.270 nan 0.000 0.415 26 G N 0.807 109.479 108.800 -0.214 0.000 2.404 26 G HA2 -0.239 3.722 3.960 0.001 0.000 0.215 26 G HA3 -0.239 3.722 3.960 0.001 0.000 0.215 26 G C 1.380 176.126 174.900 -0.257 0.000 1.174 26 G CA 0.568 45.548 45.100 -0.199 0.000 0.780 26 G HN 0.218 nan 8.290 nan 0.000 0.537 27 L N 1.932 122.872 121.223 -0.471 0.000 2.081 27 L HA -0.109 4.231 4.340 0.001 0.000 0.212 27 L C 3.086 179.783 176.870 -0.289 0.000 1.080 27 L CA 2.379 56.926 54.840 -0.488 0.000 0.754 27 L CB -0.422 41.099 42.059 -0.898 0.000 0.893 27 L HN 0.361 nan 8.230 nan 0.000 0.433 28 S N -2.074 113.479 115.700 -0.245 0.000 2.507 28 S HA -0.098 4.373 4.470 0.001 0.000 0.235 28 S C 1.663 176.218 174.600 -0.075 0.000 0.988 28 S CA 0.754 58.869 58.200 -0.142 0.000 0.944 28 S CB -0.774 62.354 63.200 -0.119 0.000 0.762 28 S HN 0.607 nan 8.310 nan 0.000 0.526 29 S N 0.262 115.916 115.700 -0.076 0.000 2.583 29 S HA 0.493 4.964 4.470 0.001 0.000 0.239 29 S C 0.132 174.725 174.600 -0.012 0.000 0.966 29 S CA -0.773 57.405 58.200 -0.036 0.000 0.973 29 S CB -0.471 62.706 63.200 -0.039 0.000 0.794 29 S HN 0.472 nan 8.310 nan 0.000 0.463 30 M N 2.286 121.891 119.600 0.008 0.000 2.591 30 M HA 0.548 5.028 4.480 0.001 0.000 0.306 30 M C -2.787 173.595 176.300 0.135 0.000 1.190 30 M CA -2.089 53.246 55.300 0.058 0.000 0.889 30 M CB 2.256 34.887 32.600 0.052 0.000 1.728 30 M HN -0.023 nan 8.290 nan 0.000 0.458 31 P HA 0.389 nan 4.420 nan 0.000 0.276 31 P C 0.515 177.813 177.300 -0.003 0.000 1.252 31 P CA 0.185 63.322 63.100 0.061 0.000 0.802 31 P CB 0.923 32.630 31.700 0.012 0.000 1.035 32 G N -1.121 107.604 108.800 -0.124 0.000 2.195 32 G HA2 -0.171 3.790 3.960 0.001 0.000 0.224 32 G HA3 -0.171 3.790 3.960 0.001 0.000 0.224 32 G C -0.334 174.215 174.900 -0.585 0.000 0.990 32 G CA -0.464 44.403 45.100 -0.389 0.000 0.639 32 G HN 0.400 nan 8.290 nan 0.000 0.514 33 F N 1.685 121.632 119.950 -0.005 0.000 2.522 33 F HA 0.677 5.205 4.527 0.001 0.000 0.324 33 F C 1.005 176.803 175.800 -0.004 0.000 1.077 33 F CA -0.136 57.862 58.000 -0.003 0.000 0.944 33 F CB 1.787 40.784 39.000 -0.006 0.000 1.175 33 F HN 0.167 nan 8.300 nan 0.000 0.468 34 T N -1.180 113.485 114.554 0.185 0.000 2.874 34 T HA 0.515 4.865 4.350 0.001 0.000 0.281 34 T C 1.103 175.864 174.700 0.101 0.000 0.994 34 T CA -0.240 61.923 62.100 0.106 0.000 1.015 34 T CB 1.524 70.433 68.868 0.069 0.000 1.028 34 T HN 0.724 nan 8.240 nan 0.000 0.523 35 A N 1.144 124.000 122.820 0.060 0.000 1.940 35 A HA -0.057 4.263 4.320 0.001 0.000 0.219 35 A C 2.679 180.284 177.584 0.035 0.000 1.176 35 A CA 2.244 54.305 52.037 0.039 0.000 0.631 35 A CB -1.473 17.542 19.000 0.025 0.000 0.814 35 A HN 0.918 nan 8.150 nan 0.000 0.446 36 S N -0.883 114.841 115.700 0.039 0.000 2.356 36 S HA -0.244 4.227 4.470 0.001 0.000 0.223 36 S C 2.171 176.796 174.600 0.040 0.000 1.032 36 S CA 1.792 60.012 58.200 0.034 0.000 1.005 36 S CB -0.366 62.854 63.200 0.032 0.000 0.867 36 S HN 0.689 nan 8.310 nan 0.000 0.449 37 Q N 0.283 120.124 119.800 0.068 0.000 2.061 37 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 37 Q C 2.312 178.326 176.000 0.023 0.000 0.984 37 Q CA 1.699 57.552 55.803 0.084 0.000 0.846 37 Q CB -0.298 28.558 28.738 0.198 0.000 0.902 37 Q HN 0.511 nan 8.270 nan 0.000 0.421 38 L N 0.580 121.805 121.223 0.003 0.000 2.046 38 L HA -0.218 4.123 4.340 0.001 0.000 0.208 38 L C 1.853 178.706 176.870 -0.028 0.000 1.077 38 L CA 0.908 55.712 54.840 -0.060 0.000 0.747 38 L CB -0.433 41.593 42.059 -0.055 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.432 39 D N -0.012 120.386 120.400 -0.004 0.000 2.123 39 D HA -0.175 4.466 4.640 0.001 0.000 0.196 39 D C 1.956 178.262 176.300 0.009 0.000 0.992 39 D CA 1.133 55.134 54.000 0.003 0.000 0.833 39 D CB -0.273 40.532 40.800 0.009 0.000 0.954 39 D HN 0.254 nan 8.370 nan 0.000 0.455 40 N N 0.096 118.803 118.700 0.012 0.000 2.106 40 N HA -0.054 4.687 4.740 0.001 0.000 0.188 40 N C 1.982 177.504 175.510 0.021 0.000 1.029 40 N CA 0.661 53.721 53.050 0.017 0.000 0.848 40 N CB -0.301 38.197 38.487 0.018 0.000 1.007 40 N HN 0.237 nan 8.380 nan 0.000 0.423 41 M N 0.027 119.633 119.600 0.011 0.000 2.080 41 M HA -0.148 4.333 4.480 0.001 0.000 0.260 41 M C 2.321 178.667 176.300 0.077 0.000 1.068 41 M CA 1.316 56.633 55.300 0.029 0.000 1.109 41 M CB -0.366 32.228 32.600 -0.010 0.000 1.342 41 M HN 0.083 nan 8.290 nan 0.000 0.405 42 S N -0.404 115.324 115.700 0.046 0.000 2.370 42 S HA -0.173 4.298 4.470 0.001 0.000 0.226 42 S C 1.841 176.477 174.600 0.059 0.000 1.033 42 S CA 2.095 60.327 58.200 0.054 0.000 1.011 42 S CB -0.383 62.825 63.200 0.014 0.000 0.852 42 S HN 0.488 nan 8.310 nan 0.000 0.457 43 T N 2.924 117.504 114.554 0.044 0.000 2.684 43 T HA -0.039 4.312 4.350 0.001 0.000 0.267 43 T C 1.766 176.501 174.700 0.058 0.000 1.036 43 T CA 1.546 63.670 62.100 0.040 0.000 1.148 43 T CB -0.305 68.580 68.868 0.028 0.000 0.863 43 T HN 0.359 nan 8.240 nan 0.000 0.436 44 I N 1.506 122.121 120.570 0.074 0.000 2.252 44 I HA -0.092 4.078 4.170 0.001 0.000 0.245 44 I C 2.988 179.201 176.117 0.160 0.000 1.102 44 I CA 1.147 62.506 61.300 0.097 0.000 1.385 44 I CB -1.541 36.509 38.000 0.084 0.000 1.064 44 I HN 0.189 nan 8.210 nan 0.000 0.414 45 A N 0.379 123.331 122.820 0.220 0.000 1.883 45 A HA -0.283 4.038 4.320 0.001 0.000 0.217 45 A C 2.370 180.003 177.584 0.082 0.000 1.186 45 A CA 1.920 54.110 52.037 0.255 0.000 0.624 45 A CB -0.819 18.367 19.000 0.310 0.000 0.822 45 A HN 0.509 nan 8.150 nan 0.000 0.444 46 Q N -0.346 119.492 119.800 0.063 0.000 2.050 46 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 46 Q C 2.329 178.345 176.000 0.026 0.000 0.980 46 Q CA 1.839 57.659 55.803 0.028 0.000 0.840 46 Q CB -0.134 28.619 28.738 0.025 0.000 0.898 46 Q HN 0.645 nan 8.270 nan 0.000 0.424 47 S N 0.281 116.006 115.700 0.041 0.000 2.370 47 S HA -0.150 4.321 4.470 0.001 0.000 0.226 47 S C 1.906 176.530 174.600 0.040 0.000 1.033 47 S CA 1.291 59.514 58.200 0.038 0.000 1.011 47 S CB -0.120 63.106 63.200 0.044 0.000 0.852 47 S HN 0.392 nan 8.310 nan 0.000 0.457 48 M N 0.824 120.459 119.600 0.058 0.000 2.132 48 M HA -0.027 4.453 4.480 0.001 0.000 0.263 48 M C 2.253 178.555 176.300 0.003 0.000 1.065 48 M CA 1.092 56.422 55.300 0.050 0.000 1.122 48 M CB -1.497 31.156 32.600 0.089 0.000 1.365 48 M HN 0.177 nan 8.290 nan 0.000 0.411 49 V N 0.645 120.544 119.914 -0.024 0.000 2.295 49 V HA -0.287 3.834 4.120 0.001 0.000 0.246 49 V C 2.443 178.528 176.094 -0.014 0.000 1.049 49 V CA 1.758 64.035 62.300 -0.038 0.000 1.024 49 V CB -0.859 30.935 31.823 -0.048 0.000 0.648 49 V HN 0.518 nan 8.190 nan 0.000 0.447 50 Q N -0.310 119.488 119.800 -0.003 0.000 2.096 50 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 50 Q C 2.501 178.505 176.000 0.006 0.000 0.982 50 Q CA 1.954 57.758 55.803 0.002 0.000 0.850 50 Q CB -0.280 28.462 28.738 0.006 0.000 0.901 50 Q HN 0.605 nan 8.270 nan 0.000 0.422 51 S N 0.765 116.472 115.700 0.012 0.000 2.370 51 S HA -0.147 4.323 4.470 0.001 0.000 0.226 51 S C 1.925 176.533 174.600 0.013 0.000 1.033 51 S CA 1.075 59.284 58.200 0.015 0.000 1.011 51 S CB -0.216 62.998 63.200 0.024 0.000 0.852 51 S HN 0.289 nan 8.310 nan 0.000 0.457 52 I N 1.478 122.054 120.570 0.010 0.000 2.252 52 I HA -0.229 3.942 4.170 0.001 0.000 0.245 52 I C 2.669 178.789 176.117 0.005 0.000 1.102 52 I CA 1.156 62.461 61.300 0.009 0.000 1.385 52 I CB -0.361 37.641 38.000 0.004 0.000 1.064 52 I HN 0.321 nan 8.210 nan 0.000 0.414 53 Q N -0.200 119.600 119.800 0.000 0.000 2.084 53 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 53 Q C 2.415 178.417 176.000 0.003 0.000 0.978 53 Q CA 1.956 57.759 55.803 -0.000 0.000 0.844 53 Q CB -0.230 28.506 28.738 -0.003 0.000 0.898 53 Q HN 0.447 nan 8.270 nan 0.000 0.426 54 S N 0.430 116.132 115.700 0.004 0.000 2.368 54 S HA -0.096 4.375 4.470 0.001 0.000 0.224 54 S C 1.921 176.525 174.600 0.007 0.000 1.029 54 S CA 0.738 58.942 58.200 0.006 0.000 0.988 54 S CB -0.155 63.049 63.200 0.007 0.000 0.838 54 S HN 0.304 nan 8.310 nan 0.000 0.462 55 L N 1.151 122.379 121.223 0.009 0.000 2.046 55 L HA -0.052 4.288 4.340 0.001 0.000 0.208 55 L C 3.069 179.944 176.870 0.009 0.000 1.077 55 L CA 1.215 56.061 54.840 0.010 0.000 0.747 55 L CB -0.812 41.255 42.059 0.013 0.000 0.896 55 L HN 0.450 nan 8.230 nan 0.000 0.432 56 A N 0.201 123.026 122.820 0.008 0.000 1.908 56 A HA -0.231 4.090 4.320 0.001 0.000 0.218 56 A C 2.513 180.100 177.584 0.005 0.000 1.181 56 A CA 1.864 53.905 52.037 0.006 0.000 0.627 56 A CB -0.780 18.222 19.000 0.004 0.000 0.818 56 A HN 0.417 nan 8.150 nan 0.000 0.445 57 A N -1.094 121.729 122.820 0.004 0.000 2.024 57 A HA -0.184 4.137 4.320 0.001 0.000 0.220 57 A C 1.964 179.550 177.584 0.004 0.000 1.164 57 A CA 1.590 53.629 52.037 0.003 0.000 0.643 57 A CB -0.399 18.603 19.000 0.003 0.000 0.806 57 A HN 0.687 nan 8.150 nan 0.000 0.451 58 Q N -1.759 118.044 119.800 0.005 0.000 2.319 58 Q HA 0.273 4.613 4.340 0.001 0.000 0.202 58 Q C 0.935 176.938 176.000 0.005 0.000 0.896 58 Q CA 0.240 56.046 55.803 0.005 0.000 0.942 58 Q CB 0.305 29.046 28.738 0.006 0.000 1.083 58 Q HN 0.824 nan 8.270 nan 0.000 0.510 59 G N 1.960 110.763 108.800 0.006 0.000 2.198 59 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 59 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 59 G C 0.565 175.470 174.900 0.008 0.000 1.025 59 G CA 0.378 45.481 45.100 0.007 0.000 0.769 59 G HN 0.337 nan 8.290 nan 0.000 0.507 60 R N -0.028 120.477 120.500 0.009 0.000 2.362 60 R HA 0.173 4.514 4.340 0.001 0.000 0.227 60 R C 1.517 177.826 176.300 0.014 0.000 0.905 60 R CA 0.699 56.805 56.100 0.011 0.000 1.067 60 R CB 0.280 30.586 30.300 0.010 0.000 1.078 60 R HN 0.575 nan 8.270 nan 0.000 0.516 61 T N -0.940 113.624 114.554 0.015 0.000 2.882 61 T HA 0.451 4.801 4.350 0.001 0.000 0.287 61 T C 0.326 175.039 174.700 0.023 0.000 1.014 61 T CA -0.554 61.559 62.100 0.021 0.000 1.049 61 T CB 1.790 70.671 68.868 0.023 0.000 1.001 61 T HN 0.103 nan 8.240 nan 0.000 0.525 62 S N 0.415 116.133 115.700 0.030 0.000 2.615 62 S HA 0.538 5.008 4.470 0.001 0.000 0.269 62 S C -2.644 171.988 174.600 0.053 0.000 1.161 62 S CA -1.347 56.873 58.200 0.034 0.000 0.817 62 S CB 1.307 64.522 63.200 0.025 0.000 1.131 62 S HN 0.389 nan 8.310 nan 0.000 0.467 63 P HA -0.072 nan 4.420 nan 0.000 0.216 63 P C 1.074 178.421 177.300 0.079 0.000 1.150 63 P CA 1.283 64.451 63.100 0.115 0.000 0.843 63 P CB -0.050 31.721 31.700 0.120 0.000 0.787 64 N N -0.665 118.054 118.700 0.032 0.000 2.142 64 N HA -0.097 4.644 4.740 0.001 0.000 0.186 64 N C 1.520 177.019 175.510 -0.018 0.000 1.023 64 N CA 1.165 54.208 53.050 -0.012 0.000 0.852 64 N CB -0.342 38.140 38.487 -0.008 0.000 0.998 64 N HN 0.233 nan 8.380 nan 0.000 0.424 65 K N 0.611 121.015 120.400 0.008 0.000 2.097 65 K HA 0.056 4.377 4.320 0.001 0.000 0.205 65 K C 2.075 178.688 176.600 0.022 0.000 1.050 65 K CA 0.562 56.855 56.287 0.011 0.000 0.938 65 K CB -0.065 32.446 32.500 0.018 0.000 0.718 65 K HN 0.110 nan 8.250 nan 0.000 0.442 66 L N 0.864 122.117 121.223 0.050 0.000 2.141 66 L HA -0.185 4.156 4.340 0.001 0.000 0.209 66 L C 2.741 179.659 176.870 0.080 0.000 1.094 66 L CA 1.122 56.017 54.840 0.091 0.000 0.763 66 L CB -0.287 41.856 42.059 0.140 0.000 0.908 66 L HN 0.297 nan 8.230 nan 0.000 0.437 67 Q N 0.062 119.843 119.800 -0.033 0.000 2.119 67 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 67 Q C 2.290 178.153 176.000 -0.227 0.000 0.972 67 Q CA 1.537 57.122 55.803 -0.363 0.000 0.847 67 Q CB -0.003 28.333 28.738 -0.671 0.000 0.903 67 Q HN 0.501 nan 8.270 nan 0.000 0.433 68 A N 0.560 123.317 122.820 -0.105 0.000 1.930 68 A HA -0.128 4.192 4.320 0.001 0.000 0.217 68 A C 1.987 179.584 177.584 0.022 0.000 1.175 68 A CA 1.044 53.056 52.037 -0.042 0.000 0.627 68 A CB -0.572 18.414 19.000 -0.024 0.000 0.815 68 A HN 0.436 nan 8.150 nan 0.000 0.443 69 L N -0.359 120.891 121.223 0.045 0.000 2.109 69 L HA -0.145 4.195 4.340 0.001 0.000 0.207 69 L C 2.344 179.314 176.870 0.166 0.000 1.086 69 L CA 0.918 55.814 54.840 0.092 0.000 0.760 69 L CB -0.543 41.563 42.059 0.077 0.000 0.910 69 L HN 0.420 nan 8.230 nan 0.000 0.437 70 N N -0.068 118.732 118.700 0.167 0.000 2.166 70 N HA -0.211 4.530 4.740 0.001 0.000 0.186 70 N C 1.872 177.624 175.510 0.404 0.000 1.019 70 N CA 1.410 54.640 53.050 0.300 0.000 0.856 70 N CB -0.053 38.585 38.487 0.250 0.000 0.993 70 N HN 0.222 nan 8.380 nan 0.000 0.426 71 M N 1.406 121.149 119.600 0.239 0.000 2.175 71 M HA 0.011 4.491 4.480 0.001 0.000 0.264 71 M C 1.968 178.372 176.300 0.172 0.000 1.063 71 M CA 0.972 56.411 55.300 0.232 0.000 1.119 71 M CB -0.497 32.171 32.600 0.113 0.000 1.377 71 M HN 0.110 nan 8.290 nan 0.000 0.415 72 A N -0.259 122.653 122.820 0.153 0.000 1.883 72 A HA -0.202 4.118 4.320 0.001 0.000 0.217 72 A C 2.134 179.812 177.584 0.156 0.000 1.186 72 A CA 1.994 54.108 52.037 0.129 0.000 0.624 72 A CB -1.424 17.643 19.000 0.111 0.000 0.822 72 A HN 0.642 nan 8.150 nan 0.000 0.444 73 F N 1.082 121.077 119.950 0.074 0.000 2.069 73 F HA -0.087 4.440 4.527 0.001 0.000 0.298 73 F C 2.513 178.316 175.800 0.006 0.000 1.113 73 F CA 1.511 59.538 58.000 0.046 0.000 1.214 73 F CB -0.709 38.331 39.000 0.067 0.000 0.978 73 F HN 0.236 nan 8.300 nan 0.000 0.474 74 A N 0.035 122.743 122.820 -0.187 0.000 1.933 74 A HA -0.184 4.137 4.320 0.001 0.000 0.218 74 A C 2.352 179.784 177.584 -0.254 0.000 1.175 74 A CA 2.244 54.058 52.037 -0.372 0.000 0.628 74 A CB -1.440 17.525 19.000 -0.058 0.000 0.814 74 A HN 0.581 nan 8.150 nan 0.000 0.444 75 S N -0.717 114.946 115.700 -0.062 0.000 2.383 75 S HA -0.105 4.365 4.470 0.001 0.000 0.227 75 S C 2.026 176.679 174.600 0.088 0.000 1.026 75 S CA 1.446 59.713 58.200 0.112 0.000 0.981 75 S CB -0.630 62.686 63.200 0.193 0.000 0.818 75 S HN 0.407 nan 8.310 nan 0.000 0.472 76 S N 1.720 117.387 115.700 -0.055 0.000 2.368 76 S HA 0.019 4.490 4.470 0.001 0.000 0.225 76 S C 2.016 176.552 174.600 -0.107 0.000 1.030 76 S CA 1.520 59.670 58.200 -0.082 0.000 0.999 76 S CB -0.407 62.743 63.200 -0.083 0.000 0.844 76 S HN 0.396 nan 8.310 nan 0.000 0.459 77 M N 1.137 120.587 119.600 -0.249 0.000 2.132 77 M HA 0.030 4.511 4.480 0.001 0.000 0.263 77 M C 2.449 178.726 176.300 -0.038 0.000 1.065 77 M CA 1.333 56.501 55.300 -0.220 0.000 1.122 77 M CB -1.766 30.538 32.600 -0.494 0.000 1.365 77 M HN 0.358 nan 8.290 nan 0.000 0.411 78 A N -0.390 122.430 122.820 -0.000 0.000 1.930 78 A HA -0.149 4.172 4.320 0.001 0.000 0.217 78 A C 2.246 179.994 177.584 0.273 0.000 1.175 78 A CA 1.548 53.662 52.037 0.129 0.000 0.627 78 A CB -0.549 18.505 19.000 0.091 0.000 0.815 78 A HN 0.442 nan 8.150 nan 0.000 0.443 79 E N 0.355 120.706 120.200 0.251 0.000 2.051 79 E HA -0.155 4.195 4.350 0.001 0.000 0.192 79 E C 1.991 178.626 176.600 0.058 0.000 0.991 79 E CA 1.141 57.588 56.400 0.080 0.000 0.799 79 E CB -0.252 29.324 29.700 -0.206 0.000 0.748 79 E HN 0.493 nan 8.360 nan 0.000 0.449 80 I N 1.155 121.755 120.570 0.050 0.000 2.163 80 I HA -0.252 3.919 4.170 0.001 0.000 0.243 80 I C 2.581 178.777 176.117 0.131 0.000 1.085 80 I CA 1.299 62.638 61.300 0.064 0.000 1.347 80 I CB -1.564 36.465 38.000 0.047 0.000 1.044 80 I HN 0.043 nan 8.210 nan 0.000 0.408 81 A N 0.839 123.775 122.820 0.193 0.000 1.902 81 A HA -0.125 4.196 4.320 0.001 0.000 0.217 81 A C 2.529 180.206 177.584 0.156 0.000 1.181 81 A CA 2.136 54.345 52.037 0.287 0.000 0.623 81 A CB -0.749 18.482 19.000 0.386 0.000 0.818 81 A HN 0.445 nan 8.150 nan 0.000 0.443 82 A N -1.705 121.201 122.820 0.144 0.000 1.968 82 A HA 0.111 4.432 4.320 0.001 0.000 0.217 82 A C 2.216 179.849 177.584 0.081 0.000 1.169 82 A CA 1.947 54.054 52.037 0.115 0.000 0.638 82 A CB -0.250 18.858 19.000 0.181 0.000 0.812 82 A HN 0.431 nan 8.150 nan 0.000 0.446 83 S N -1.936 113.807 115.700 0.072 0.000 2.554 83 S HA 0.132 4.603 4.470 0.001 0.000 0.227 83 S C 0.755 175.372 174.600 0.028 0.000 1.050 83 S CA -0.337 57.886 58.200 0.038 0.000 0.927 83 S CB 0.149 63.356 63.200 0.012 0.000 0.859 83 S HN 0.673 nan 8.310 nan 0.000 0.494 84 Q N 2.650 122.474 119.800 0.041 0.000 2.293 84 Q HA 0.163 4.504 4.340 0.001 0.000 0.263 84 Q C -0.124 175.899 176.000 0.037 0.000 1.002 84 Q CA -0.098 55.727 55.803 0.038 0.000 0.910 84 Q CB 0.489 29.257 28.738 0.050 0.000 1.185 84 Q HN 0.323 nan 8.270 nan 0.000 0.401 85 E N 2.977 123.191 120.200 0.023 0.000 2.437 85 E HA 0.302 4.653 4.350 0.001 0.000 0.263 85 E C -0.159 176.451 176.600 0.018 0.000 1.030 85 E CA 0.939 57.348 56.400 0.015 0.000 0.934 85 E CB 0.341 30.047 29.700 0.009 0.000 0.943 85 E HN 0.900 nan 8.360 nan 0.000 0.444 86 G N 1.389 110.193 108.800 0.006 0.000 2.479 86 G HA2 0.353 4.314 3.960 0.001 0.000 0.686 86 G HA3 0.353 4.314 3.960 0.001 0.000 0.686 86 G C 0.183 175.073 174.900 -0.016 0.000 1.295 86 G CA -0.533 44.568 45.100 0.002 0.000 0.922 86 G HN 1.348 nan 8.290 nan 0.000 0.582 87 G N -1.349 107.437 108.800 -0.023 0.000 2.660 87 G HA2 0.503 4.464 3.960 0.001 0.000 0.215 87 G HA3 0.503 4.464 3.960 0.001 0.000 0.215 87 G C 1.177 176.021 174.900 -0.095 0.000 1.345 87 G CA 0.846 45.909 45.100 -0.061 0.000 0.877 87 G HN 2.508 nan 8.290 nan 0.000 0.549 88 G N -0.513 108.194 108.800 -0.154 0.000 2.489 88 G HA2 0.662 4.622 3.960 0.001 0.000 0.271 88 G HA3 0.662 4.622 3.960 0.001 0.000 0.271 88 G C 1.072 175.890 174.900 -0.136 0.000 1.427 88 G CA 1.300 46.319 45.100 -0.136 0.000 1.057 88 G HN 2.254 nan 8.290 nan 0.000 0.532 89 S N -1.323 114.311 115.700 -0.110 0.000 2.596 89 S HA 0.065 4.535 4.470 0.001 0.000 0.260 89 S C 1.431 175.965 174.600 -0.110 0.000 1.336 89 S CA -0.159 57.988 58.200 -0.088 0.000 0.993 89 S CB 1.014 64.177 63.200 -0.062 0.000 0.923 89 S HN 0.595 nan 8.310 nan 0.000 0.567 90 L N 1.727 122.906 121.223 -0.073 0.000 2.093 90 L HA 0.005 4.346 4.340 0.001 0.000 0.208 90 L C 2.784 179.621 176.870 -0.055 0.000 1.085 90 L CA 2.268 57.072 54.840 -0.061 0.000 0.755 90 L CB -1.212 40.828 42.059 -0.031 0.000 0.904 90 L HN 1.000 nan 8.230 nan 0.000 0.435 91 S N -1.600 114.073 115.700 -0.045 0.000 2.370 91 S HA -0.232 4.239 4.470 0.001 0.000 0.226 91 S C 1.936 176.513 174.600 -0.039 0.000 1.033 91 S CA 2.128 60.309 58.200 -0.033 0.000 1.011 91 S CB -0.560 62.624 63.200 -0.026 0.000 0.852 91 S HN 0.628 nan 8.310 nan 0.000 0.457 92 T N 1.807 116.320 114.554 -0.068 0.000 2.737 92 T HA -0.021 4.330 4.350 0.001 0.000 0.265 92 T C 1.850 176.483 174.700 -0.112 0.000 1.038 92 T CA 1.527 63.577 62.100 -0.083 0.000 1.144 92 T CB -0.291 68.511 68.868 -0.111 0.000 0.866 92 T HN 0.483 nan 8.240 nan 0.000 0.434 93 K N 0.590 120.862 120.400 -0.214 0.000 2.097 93 K HA -0.069 4.251 4.320 0.001 0.000 0.206 93 K C 2.581 179.219 176.600 0.063 0.000 1.049 93 K CA 1.469 57.595 56.287 -0.268 0.000 0.933 93 K CB -0.298 31.976 32.500 -0.378 0.000 0.717 93 K HN 0.252 nan 8.250 nan 0.000 0.442 94 T N 0.667 115.239 114.554 0.029 0.000 2.674 94 T HA -0.152 4.198 4.350 0.001 0.000 0.265 94 T C 2.134 176.884 174.700 0.084 0.000 1.039 94 T CA 1.792 63.930 62.100 0.062 0.000 1.150 94 T CB -0.316 68.565 68.868 0.021 0.000 0.864 94 T HN 0.371 nan 8.240 nan 0.000 0.427 95 S N 1.498 117.234 115.700 0.059 0.000 2.402 95 S HA -0.072 4.399 4.470 0.001 0.000 0.229 95 S C 2.313 176.976 174.600 0.104 0.000 1.021 95 S CA 1.181 59.422 58.200 0.069 0.000 0.974 95 S CB -0.609 62.617 63.200 0.042 0.000 0.800 95 S HN 0.321 nan 8.310 nan 0.000 0.484 96 S N 1.882 117.662 115.700 0.132 0.000 2.368 96 S HA 0.117 4.587 4.470 0.001 0.000 0.224 96 S C 1.759 176.486 174.600 0.213 0.000 1.029 96 S CA 1.223 59.535 58.200 0.187 0.000 0.988 96 S CB -0.498 62.890 63.200 0.312 0.000 0.838 96 S HN 0.499 nan 8.310 nan 0.000 0.462 97 I N 1.484 122.222 120.570 0.280 0.000 2.179 97 I HA -0.234 3.936 4.170 0.001 0.000 0.242 97 I C 2.685 178.972 176.117 0.284 0.000 1.088 97 I CA 1.156 62.648 61.300 0.319 0.000 1.357 97 I CB -0.487 37.687 38.000 0.289 0.000 1.051 97 I HN 0.272 nan 8.210 nan 0.000 0.409 98 A N 0.211 123.149 122.820 0.196 0.000 1.877 98 A HA -0.209 4.111 4.320 0.001 0.000 0.216 98 A C 2.477 180.179 177.584 0.198 0.000 1.186 98 A CA 2.299 54.446 52.037 0.183 0.000 0.620 98 A CB -0.833 18.242 19.000 0.125 0.000 0.822 98 A HN 0.411 nan 8.150 nan 0.000 0.443 99 S N 0.153 115.945 115.700 0.153 0.000 2.370 99 S HA -0.072 4.398 4.470 0.001 0.000 0.226 99 S C 2.273 176.954 174.600 0.135 0.000 1.033 99 S CA 1.264 59.542 58.200 0.130 0.000 1.011 99 S CB -0.531 62.721 63.200 0.088 0.000 0.852 99 S HN 0.815 nan 8.310 nan 0.000 0.457 100 A N 1.980 124.873 122.820 0.121 0.000 1.902 100 A HA -0.056 4.264 4.320 0.001 0.000 0.217 100 A C 2.157 179.878 177.584 0.230 0.000 1.181 100 A CA 1.370 53.435 52.037 0.047 0.000 0.623 100 A CB -0.528 18.332 19.000 -0.234 0.000 0.818 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 M N -0.303 119.540 119.600 0.406 0.000 2.086 101 M HA -0.116 4.365 4.480 0.001 0.000 0.261 101 M C 2.520 179.119 176.300 0.499 0.000 1.067 101 M CA 1.912 57.467 55.300 0.425 0.000 1.116 101 M CB -1.593 31.302 32.600 0.492 0.000 1.348 101 M HN 0.562 nan 8.290 nan 0.000 0.407 102 S N 1.086 117.069 115.700 0.472 0.000 2.359 102 S HA -0.194 4.276 4.470 0.001 0.000 0.223 102 S C 1.744 176.560 174.600 0.360 0.000 1.039 102 S CA 1.877 60.349 58.200 0.454 0.000 1.042 102 S CB -0.231 63.128 63.200 0.266 0.000 0.915 102 S HN 0.457 nan 8.310 nan 0.000 0.439 103 N N 1.772 120.606 118.700 0.224 0.000 2.120 103 N HA -0.003 4.738 4.740 0.001 0.000 0.188 103 N C 1.966 177.566 175.510 0.149 0.000 1.024 103 N CA 1.373 54.512 53.050 0.149 0.000 0.852 103 N CB -1.028 37.505 38.487 0.076 0.000 1.003 103 N HN 0.562 nan 8.380 nan 0.000 0.424 104 A N 0.614 123.507 122.820 0.122 0.000 1.902 104 A HA -0.105 4.216 4.320 0.001 0.000 0.217 104 A C 2.008 179.729 177.584 0.230 0.000 1.181 104 A CA 1.007 53.064 52.037 0.034 0.000 0.623 104 A CB -0.861 17.960 19.000 -0.297 0.000 0.818 104 A HN 0.143 nan 8.150 nan 0.000 0.443 105 F N 0.068 120.288 119.950 0.450 0.000 2.046 105 F HA -0.173 4.355 4.527 0.001 0.000 0.297 105 F C 2.208 178.082 175.800 0.123 0.000 1.123 105 F CA 1.616 59.774 58.000 0.264 0.000 1.199 105 F CB -0.824 38.272 39.000 0.159 0.000 0.972 105 F HN 0.087 nan 8.300 nan 0.000 0.474 106 L N -0.519 120.897 121.223 0.322 0.000 2.081 106 L HA -0.263 4.077 4.340 0.001 0.000 0.212 106 L C 2.461 179.404 176.870 0.122 0.000 1.080 106 L CA 1.235 56.181 54.840 0.176 0.000 0.754 106 L CB -0.675 41.468 42.059 0.141 0.000 0.893 106 L HN 0.239 nan 8.230 nan 0.000 0.433 107 Q N -1.181 118.689 119.800 0.116 0.000 2.311 107 Q HA -0.045 4.295 4.340 0.001 0.000 0.203 107 Q C 1.977 178.018 176.000 0.067 0.000 0.954 107 Q CA 1.331 57.177 55.803 0.071 0.000 0.885 107 Q CB -0.017 28.750 28.738 0.048 0.000 0.963 107 Q HN 0.518 nan 8.270 nan 0.000 0.471 108 T N 0.289 114.903 114.554 0.099 0.000 3.031 108 T HA -0.035 4.316 4.350 0.001 0.000 0.236 108 T C 1.925 176.652 174.700 0.045 0.000 1.005 108 T CA 1.617 63.763 62.100 0.077 0.000 1.230 108 T CB -0.151 68.792 68.868 0.126 0.000 0.913 108 T HN 0.459 nan 8.240 nan 0.000 0.419 109 T N -1.472 113.116 114.554 0.058 0.000 3.015 109 T HA 0.434 4.784 4.350 0.001 0.000 0.250 109 T C 1.816 176.532 174.700 0.026 0.000 1.057 109 T CA 0.893 62.998 62.100 0.010 0.000 1.066 109 T CB 0.145 68.992 68.868 -0.034 0.000 0.959 109 T HN 0.617 nan 8.240 nan 0.000 0.488 110 G N 0.657 109.495 108.800 0.063 0.000 2.176 110 G HA2 -0.175 3.786 3.960 0.001 0.000 0.253 110 G HA3 -0.175 3.786 3.960 0.001 0.000 0.253 110 G C -0.019 174.906 174.900 0.040 0.000 0.979 110 G CA -0.050 45.082 45.100 0.054 0.000 0.641 110 G HN 0.917 nan 8.290 nan 0.000 0.530 111 V N 0.743 120.669 119.914 0.021 0.000 2.612 111 V HA 0.538 4.658 4.120 0.001 0.000 0.301 111 V C 0.477 176.456 176.094 -0.192 0.000 1.059 111 V CA -0.922 61.329 62.300 -0.082 0.000 0.886 111 V CB 1.961 33.677 31.823 -0.178 0.000 1.007 111 V HN 0.331 nan 8.190 nan 0.000 0.426 112 V N 3.940 123.732 119.914 -0.204 0.000 2.572 112 V HA 0.169 4.290 4.120 0.001 0.000 0.291 112 V C 0.708 176.379 176.094 -0.704 0.000 1.039 112 V CA -0.092 61.951 62.300 -0.427 0.000 1.055 112 V CB 1.113 32.860 31.823 -0.126 0.000 0.969 112 V HN 0.905 nan 8.190 nan 0.000 0.482 113 N N 3.676 121.561 118.700 -1.358 0.000 2.678 113 N HA 0.114 4.855 4.740 0.001 0.000 0.231 113 N C 0.834 176.158 175.510 -0.311 0.000 1.038 113 N CA -0.320 52.269 53.050 -0.770 0.000 0.932 113 N CB 1.388 39.426 38.487 -0.749 0.000 1.176 113 N HN 0.725 nan 8.380 nan 0.000 0.511 114 Q N 3.740 123.445 119.800 -0.158 0.000 2.084 114 Q HA 0.025 4.366 4.340 0.001 0.000 0.202 114 Q C -1.100 174.931 176.000 0.051 0.000 0.978 114 Q CA 1.894 57.685 55.803 -0.021 0.000 0.844 114 Q CB -0.666 28.060 28.738 -0.020 0.000 0.898 114 Q HN 0.464 nan 8.270 nan 0.000 0.426 115 P HA -0.129 nan 4.420 nan 0.000 0.216 115 P C 0.781 178.180 177.300 0.166 0.000 1.150 115 P CA 0.959 64.115 63.100 0.093 0.000 0.837 115 P CB -0.201 31.553 31.700 0.091 0.000 0.786 116 F N 0.092 120.099 119.950 0.095 0.000 2.113 116 F HA -0.129 4.399 4.527 0.001 0.000 0.297 116 F C 2.064 177.980 175.800 0.193 0.000 1.103 116 F CA 1.270 59.379 58.000 0.182 0.000 1.248 116 F CB -0.828 38.408 39.000 0.393 0.000 0.999 116 F HN -0.241 nan 8.300 nan 0.000 0.475 117 I N 0.314 121.023 120.570 0.233 0.000 2.163 117 I HA -0.393 3.777 4.170 0.001 0.000 0.243 117 I C 2.054 178.172 176.117 0.003 0.000 1.085 117 I CA 1.440 62.814 61.300 0.124 0.000 1.347 117 I CB -0.694 37.434 38.000 0.214 0.000 1.044 117 I HN 0.170 nan 8.210 nan 0.000 0.408 118 N N 0.820 119.528 118.700 0.014 0.000 2.069 118 N HA -0.213 4.527 4.740 0.001 0.000 0.191 118 N C 1.745 177.213 175.510 -0.071 0.000 1.031 118 N CA 1.337 54.376 53.050 -0.018 0.000 0.852 118 N CB -0.408 38.078 38.487 -0.001 0.000 1.018 118 N HN 0.415 nan 8.380 nan 0.000 0.423 119 E N -0.061 120.083 120.200 -0.094 0.000 2.097 119 E HA -0.148 4.203 4.350 0.001 0.000 0.196 119 E C 1.594 178.058 176.600 -0.226 0.000 1.000 119 E CA 0.819 57.131 56.400 -0.148 0.000 0.804 119 E CB 0.040 29.654 29.700 -0.142 0.000 0.740 119 E HN 0.227 nan 8.360 nan 0.000 0.454 120 I N 0.719 121.113 120.570 -0.294 0.000 2.406 120 I HA -0.165 4.005 4.170 0.001 0.000 0.249 120 I C 2.721 178.723 176.117 -0.192 0.000 1.122 120 I CA 1.461 62.583 61.300 -0.297 0.000 1.431 120 I CB -1.725 36.052 38.000 -0.372 0.000 1.087 120 I HN 0.221 nan 8.210 nan 0.000 0.424 121 T N -1.311 113.168 114.554 -0.125 0.000 2.867 121 T HA -0.235 4.115 4.350 0.001 0.000 0.268 121 T C 1.843 176.476 174.700 -0.112 0.000 1.057 121 T CA 1.280 63.332 62.100 -0.080 0.000 1.136 121 T CB -0.440 68.409 68.868 -0.031 0.000 0.874 121 T HN 0.328 nan 8.240 nan 0.000 0.466 122 Q N 0.509 120.228 119.800 -0.134 0.000 2.084 122 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 122 Q C 2.322 178.170 176.000 -0.253 0.000 0.978 122 Q CA 1.299 57.010 55.803 -0.153 0.000 0.844 122 Q CB -0.401 28.258 28.738 -0.133 0.000 0.898 122 Q HN 0.586 nan 8.270 nan 0.000 0.426 123 L N -0.485 120.522 121.223 -0.360 0.000 2.046 123 L HA -0.198 4.143 4.340 0.001 0.000 0.208 123 L C 2.356 178.833 176.870 -0.655 0.000 1.077 123 L CA 0.856 55.275 54.840 -0.702 0.000 0.747 123 L CB -0.485 41.143 42.059 -0.718 0.000 0.896 123 L HN 0.177 nan 8.230 nan 0.000 0.432 124 V N -0.727 119.012 119.914 -0.291 0.000 2.252 124 V HA -0.355 3.765 4.120 0.001 0.000 0.249 124 V C 2.728 178.778 176.094 -0.074 0.000 1.056 124 V CA 2.179 64.418 62.300 -0.101 0.000 1.022 124 V CB -0.639 31.170 31.823 -0.024 0.000 0.641 124 V HN 0.519 nan 8.190 nan 0.000 0.445 125 S N -0.924 114.717 115.700 -0.100 0.000 2.359 125 S HA -0.302 4.168 4.470 0.001 0.000 0.224 125 S C 2.058 176.626 174.600 -0.053 0.000 1.035 125 S CA 2.477 60.640 58.200 -0.061 0.000 1.018 125 S CB -0.355 62.807 63.200 -0.062 0.000 0.876 125 S HN 0.485 nan 8.310 nan 0.000 0.448 126 M N -0.239 119.282 119.600 -0.131 0.000 2.080 126 M HA -0.046 4.435 4.480 0.001 0.000 0.260 126 M C 1.504 177.857 176.300 0.088 0.000 1.068 126 M CA 1.742 56.990 55.300 -0.087 0.000 1.109 126 M CB -0.243 32.207 32.600 -0.250 0.000 1.342 126 M HN 0.410 nan 8.290 nan 0.000 0.405 127 F N -0.235 119.705 119.950 -0.015 0.000 2.259 127 F HA 0.055 4.583 4.527 0.001 0.000 0.298 127 F C 2.552 178.347 175.800 -0.008 0.000 1.088 127 F CA 0.771 58.764 58.000 -0.013 0.000 1.358 127 F CB -1.703 37.288 39.000 -0.016 0.000 1.040 127 F HN 0.175 nan 8.300 nan 0.000 0.505 128 A N -0.209 122.711 122.820 0.167 0.000 1.877 128 A HA -0.186 4.135 4.320 0.001 0.000 0.216 128 A C 2.259 179.882 177.584 0.063 0.000 1.186 128 A CA 1.343 53.434 52.037 0.089 0.000 0.620 128 A CB -0.621 18.409 19.000 0.050 0.000 0.822 128 A HN 0.235 nan 8.150 nan 0.000 0.443 129 Q N -0.430 119.405 119.800 0.057 0.000 2.050 129 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 129 Q C 2.454 178.483 176.000 0.047 0.000 0.980 129 Q CA 1.904 57.731 55.803 0.040 0.000 0.840 129 Q CB -0.826 27.930 28.738 0.029 0.000 0.898 129 Q HN 0.647 nan 8.270 nan 0.000 0.424 130 A N -0.129 122.735 122.820 0.074 0.000 1.854 130 A HA 0.278 4.599 4.320 0.001 0.000 0.214 130 A C 1.167 178.775 177.584 0.039 0.000 1.192 130 A CA 1.591 53.666 52.037 0.063 0.000 0.611 130 A CB -0.833 18.224 19.000 0.096 0.000 0.832 130 A HN 0.474 nan 8.150 nan 0.000 0.442 131 G N -2.131 106.694 108.800 0.042 0.000 2.828 131 G HA2 -0.110 3.851 3.960 0.001 0.000 0.463 131 G HA3 -0.110 3.851 3.960 0.001 0.000 0.463 131 G C -0.203 174.681 174.900 -0.027 0.000 1.394 131 G CA 0.011 45.117 45.100 0.009 0.000 0.862 131 G HN 0.620 nan 8.290 nan 0.000 0.540 132 M N 1.952 121.529 119.600 -0.040 0.000 2.389 132 M HA 0.263 4.744 4.480 0.001 0.000 0.206 132 M C -0.039 176.241 176.300 -0.034 0.000 0.976 132 M CA -0.339 54.929 55.300 -0.054 0.000 0.648 132 M CB 0.634 33.181 32.600 -0.090 0.000 1.474 132 M HN 0.546 nan 8.290 nan 0.000 0.398 133 N N 0.460 119.147 118.700 -0.022 0.000 2.518 133 N HA 0.631 5.371 4.740 0.001 0.000 0.284 133 N C -0.703 174.798 175.510 -0.014 0.000 1.230 133 N CA -0.596 52.445 53.050 -0.015 0.000 0.941 133 N CB 0.796 39.278 38.487 -0.009 0.000 1.219 133 N HN 0.396 nan 8.380 nan 0.000 0.560 134 D N 0.000 120.393 120.400 -0.011 0.000 6.856 134 D HA 0.000 4.641 4.640 0.001 0.000 0.175 134 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 134 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683