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 2o03_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASAAGVRSTR QRAAISTLLE TLDDFRSAQE LHDELRRRGE NIGLTTVYRT DATA SEQUENCE LQSMASSGLV DTLHTDTGES VYRRCSEHHH HHLVCRSCGS TIEVGDHEVE DATA SEQUENCE AWAAEVATKH GFSDVSHTIE IFGTCSDCR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 S N -0.039 115.660 115.700 -0.001 0.000 2.439 3 S HA 0.309 4.778 4.470 -0.001 0.000 0.224 3 S C 1.939 176.539 174.600 -0.001 0.000 1.029 3 S CA 1.299 59.498 58.200 -0.001 0.000 0.946 3 S CB 0.053 63.252 63.200 -0.001 0.000 0.797 3 S HN 1.178 nan 8.310 nan 0.000 0.504 4 A N 0.946 123.766 122.820 -0.000 0.000 1.975 4 A HA 0.483 4.803 4.320 -0.001 0.000 0.215 4 A C 2.070 179.654 177.584 0.000 0.000 1.170 4 A CA 1.237 53.274 52.037 0.000 0.000 0.656 4 A CB -0.505 18.495 19.000 0.001 0.000 0.821 4 A HN 0.461 nan 8.150 nan 0.000 0.449 5 A N -0.936 121.885 122.820 0.001 0.000 1.909 5 A HA 0.397 4.716 4.320 -0.001 0.000 0.209 5 A C 2.282 179.866 177.584 0.000 0.000 1.247 5 A CA 1.243 53.280 52.037 0.001 0.000 0.660 5 A CB -1.097 17.905 19.000 0.002 0.000 0.910 5 A HN 0.608 nan 8.150 nan 0.000 0.465 6 G N -0.880 107.919 108.800 -0.000 0.000 2.448 6 G HA2 0.020 3.980 3.960 -0.001 0.000 0.218 6 G HA3 0.020 3.980 3.960 -0.001 0.000 0.218 6 G C 1.429 176.328 174.900 -0.003 0.000 1.135 6 G CA 1.146 46.245 45.100 -0.001 0.000 0.784 6 G HN 0.302 nan 8.290 nan 0.000 0.543 7 V N 0.190 120.103 119.914 -0.003 0.000 2.649 7 V HA 0.075 4.194 4.120 -0.001 0.000 0.248 7 V C 2.741 178.833 176.094 -0.004 0.000 1.054 7 V CA 1.267 63.565 62.300 -0.004 0.000 1.073 7 V CB -0.118 31.703 31.823 -0.003 0.000 0.699 7 V HN 0.305 nan 8.190 nan 0.000 0.463 8 R N -0.389 120.109 120.500 -0.003 0.000 2.119 8 R HA -0.072 4.267 4.340 -0.001 0.000 0.222 8 R C 2.483 178.781 176.300 -0.003 0.000 1.088 8 R CA 1.584 57.682 56.100 -0.003 0.000 0.984 8 R CB -0.445 29.854 30.300 -0.001 0.000 0.884 8 R HN 0.527 nan 8.270 nan 0.000 0.447 9 S N 0.046 115.744 115.700 -0.003 0.000 2.348 9 S HA -0.142 4.327 4.470 -0.001 0.000 0.221 9 S C 1.966 176.562 174.600 -0.007 0.000 1.033 9 S CA 2.351 60.549 58.200 -0.003 0.000 1.010 9 S CB -0.462 62.736 63.200 -0.002 0.000 0.891 9 S HN 0.632 nan 8.310 nan 0.000 0.442 10 T N -0.263 114.287 114.554 -0.008 0.000 2.881 10 T HA -0.008 4.342 4.350 -0.001 0.000 0.270 10 T C 2.036 176.729 174.700 -0.012 0.000 1.068 10 T CA 0.898 62.991 62.100 -0.010 0.000 1.131 10 T CB -0.489 68.373 68.868 -0.009 0.000 0.871 10 T HN 0.245 nan 8.240 nan 0.000 0.479 11 R N 1.013 121.507 120.500 -0.010 0.000 2.115 11 R HA 0.004 4.343 4.340 -0.001 0.000 0.230 11 R C 2.452 178.745 176.300 -0.012 0.000 1.111 11 R CA 1.244 57.338 56.100 -0.010 0.000 0.976 11 R CB -0.323 29.972 30.300 -0.008 0.000 0.870 11 R HN 0.605 nan 8.270 nan 0.000 0.445 12 Q N -0.296 119.497 119.800 -0.011 0.000 1.994 12 Q HA -0.124 4.215 4.340 -0.001 0.000 0.198 12 Q C 2.246 178.235 176.000 -0.018 0.000 0.976 12 Q CA 1.397 57.193 55.803 -0.012 0.000 0.828 12 Q CB -0.173 28.561 28.738 -0.007 0.000 0.894 12 Q HN 0.213 nan 8.270 nan 0.000 0.432 13 R N 0.339 120.827 120.500 -0.020 0.000 2.112 13 R HA -0.241 4.098 4.340 -0.001 0.000 0.242 13 R C 2.164 178.447 176.300 -0.027 0.000 1.137 13 R CA 1.572 57.656 56.100 -0.027 0.000 0.944 13 R CB -0.406 29.878 30.300 -0.027 0.000 0.857 13 R HN 0.282 nan 8.270 nan 0.000 0.435 14 A N 0.515 123.322 122.820 -0.022 0.000 1.917 14 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 14 A C 2.357 179.927 177.584 -0.022 0.000 1.182 14 A CA 2.013 54.037 52.037 -0.021 0.000 0.633 14 A CB -0.832 18.158 19.000 -0.017 0.000 0.819 14 A HN 0.598 nan 8.150 nan 0.000 0.448 15 A N -0.376 122.431 122.820 -0.022 0.000 1.930 15 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 15 A C 2.110 179.677 177.584 -0.027 0.000 1.175 15 A CA 1.467 53.490 52.037 -0.023 0.000 0.627 15 A CB -0.544 18.443 19.000 -0.023 0.000 0.815 15 A HN 0.517 nan 8.150 nan 0.000 0.443 16 I N 0.001 120.553 120.570 -0.031 0.000 2.163 16 I HA -0.211 3.958 4.170 -0.001 0.000 0.240 16 I C 3.238 179.331 176.117 -0.039 0.000 1.081 16 I CA 1.281 62.558 61.300 -0.038 0.000 1.353 16 I CB -0.598 37.373 38.000 -0.049 0.000 1.054 16 I HN 0.409 nan 8.210 nan 0.000 0.407 17 S N 0.515 116.192 115.700 -0.038 0.000 2.389 17 S HA -0.294 4.175 4.470 -0.001 0.000 0.231 17 S C 2.138 176.720 174.600 -0.029 0.000 1.052 17 S CA 2.834 61.013 58.200 -0.035 0.000 1.053 17 S CB -1.187 61.995 63.200 -0.031 0.000 0.886 17 S HN 0.411 nan 8.310 nan 0.000 0.456 18 T N 1.230 115.769 114.554 -0.025 0.000 2.821 18 T HA 0.009 4.358 4.350 -0.001 0.000 0.267 18 T C 1.829 176.516 174.700 -0.021 0.000 1.046 18 T CA 1.300 63.388 62.100 -0.022 0.000 1.139 18 T CB -0.333 68.523 68.868 -0.019 0.000 0.871 18 T HN 0.434 nan 8.240 nan 0.000 0.454 19 L N 1.055 122.264 121.223 -0.023 0.000 2.046 19 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 19 L C 2.100 178.958 176.870 -0.020 0.000 1.077 19 L CA 1.571 56.399 54.840 -0.020 0.000 0.747 19 L CB -0.702 41.345 42.059 -0.020 0.000 0.896 19 L HN 0.235 nan 8.230 nan 0.000 0.432 20 L N -0.075 121.133 121.223 -0.026 0.000 2.012 20 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 20 L C 2.997 179.848 176.870 -0.030 0.000 1.073 20 L CA 1.865 56.686 54.840 -0.031 0.000 0.748 20 L CB -1.491 40.545 42.059 -0.038 0.000 0.891 20 L HN 0.474 nan 8.230 nan 0.000 0.431 21 E N 0.029 120.213 120.200 -0.026 0.000 2.219 21 E HA -0.284 4.066 4.350 -0.001 0.000 0.198 21 E C 2.072 178.660 176.600 -0.020 0.000 0.998 21 E CA 1.961 58.347 56.400 -0.023 0.000 0.818 21 E CB -1.205 28.483 29.700 -0.020 0.000 0.741 21 E HN 0.699 nan 8.360 nan 0.000 0.477 22 T N -2.555 111.989 114.554 -0.018 0.000 3.057 22 T HA 0.355 4.705 4.350 -0.001 0.000 0.254 22 T C 0.810 175.504 174.700 -0.010 0.000 1.094 22 T CA -0.146 61.946 62.100 -0.012 0.000 1.088 22 T CB -0.197 68.665 68.868 -0.010 0.000 0.934 22 T HN 0.263 nan 8.240 nan 0.000 0.497 23 L N 1.828 123.041 121.223 -0.016 0.000 2.289 23 L HA 0.461 4.801 4.340 -0.001 0.000 0.285 23 L C 0.595 177.449 176.870 -0.027 0.000 1.049 23 L CA -0.670 54.161 54.840 -0.015 0.000 0.804 23 L CB 1.361 43.411 42.059 -0.014 0.000 1.195 23 L HN -0.011 nan 8.230 nan 0.000 0.428 24 D N 1.121 121.513 120.400 -0.014 0.000 2.360 24 D HA 0.083 4.722 4.640 -0.001 0.000 0.210 24 D C 0.326 176.611 176.300 -0.025 0.000 1.047 24 D CA 0.573 54.567 54.000 -0.010 0.000 0.854 24 D CB 0.544 41.356 40.800 0.020 0.000 0.936 24 D HN 0.760 nan 8.370 nan 0.000 0.514 25 D N -0.521 119.863 120.400 -0.026 0.000 2.527 25 D HA 0.422 5.061 4.640 -0.001 0.000 0.233 25 D C -0.557 175.734 176.300 -0.015 0.000 1.063 25 D CA -0.743 53.262 54.000 0.010 0.000 0.880 25 D CB 0.916 41.757 40.800 0.068 0.000 1.457 25 D HN -0.207 nan 8.370 nan 0.000 0.475 26 F N 1.302 121.257 119.950 0.009 0.000 2.608 26 F HA 0.362 4.889 4.527 -0.001 0.000 0.380 26 F C 1.339 177.151 175.800 0.021 0.000 1.083 26 F CA 0.495 58.498 58.000 0.005 0.000 1.266 26 F CB 0.731 39.711 39.000 -0.034 0.000 1.076 26 F HN 0.259 nan 8.300 nan 0.000 0.574 27 R N 1.522 122.150 120.500 0.213 0.000 2.673 27 R HA 0.331 4.671 4.340 -0.001 0.000 0.281 27 R C -0.488 175.949 176.300 0.227 0.000 0.991 27 R CA -0.952 55.252 56.100 0.174 0.000 0.896 27 R CB 1.721 32.096 30.300 0.126 0.000 1.201 27 R HN 0.686 nan 8.270 nan 0.000 0.457 28 S N 0.414 116.225 115.700 0.184 0.000 2.596 28 S HA 0.208 4.677 4.470 -0.001 0.000 0.260 28 S C 1.335 176.106 174.600 0.285 0.000 1.336 28 S CA 0.086 58.422 58.200 0.227 0.000 0.993 28 S CB 0.968 64.258 63.200 0.149 0.000 0.923 28 S HN 0.663 nan 8.310 nan 0.000 0.567 29 A N 0.313 123.335 122.820 0.338 0.000 1.930 29 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 29 A C 2.273 179.965 177.584 0.179 0.000 1.175 29 A CA 1.771 53.950 52.037 0.237 0.000 0.627 29 A CB -1.216 17.963 19.000 0.299 0.000 0.815 29 A HN 0.856 nan 8.150 nan 0.000 0.443 30 Q N 0.287 120.177 119.800 0.151 0.000 2.002 30 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 30 Q C 1.836 177.927 176.000 0.151 0.000 0.988 30 Q CA 2.431 58.300 55.803 0.110 0.000 0.843 30 Q CB -0.451 28.329 28.738 0.070 0.000 0.908 30 Q HN 0.739 nan 8.270 nan 0.000 0.420 31 E N -0.434 119.843 120.200 0.129 0.000 2.118 31 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 31 E C 2.016 178.681 176.600 0.108 0.000 0.992 31 E CA 1.304 57.770 56.400 0.111 0.000 0.804 31 E CB -0.170 29.589 29.700 0.098 0.000 0.741 31 E HN 0.345 nan 8.360 nan 0.000 0.458 32 L N 0.299 121.594 121.223 0.120 0.000 2.109 32 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 32 L C 2.753 179.676 176.870 0.087 0.000 1.086 32 L CA 1.001 55.893 54.840 0.086 0.000 0.760 32 L CB -0.552 41.551 42.059 0.073 0.000 0.910 32 L HN 0.323 nan 8.230 nan 0.000 0.437 33 H N 0.629 119.718 119.070 0.032 0.000 2.353 33 H HA -0.190 4.365 4.556 -0.001 0.000 0.300 33 H C 1.385 176.726 175.328 0.021 0.000 1.090 33 H CA 2.029 58.091 56.048 0.024 0.000 1.327 33 H CB 0.101 29.883 29.762 0.033 0.000 1.383 33 H HN 0.307 nan 8.280 nan 0.000 0.508 34 D N 0.193 120.663 120.400 0.117 0.000 2.219 34 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 34 D C 2.194 178.471 176.300 -0.037 0.000 0.970 34 D CA 1.099 55.128 54.000 0.049 0.000 0.851 34 D CB -0.122 40.755 40.800 0.129 0.000 0.943 34 D HN 0.461 nan 8.370 nan 0.000 0.488 35 E N 0.044 120.231 120.200 -0.023 0.000 2.190 35 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 35 E C 2.003 178.572 176.600 -0.052 0.000 0.978 35 E CA 0.269 56.656 56.400 -0.023 0.000 0.839 35 E CB -0.168 29.533 29.700 0.001 0.000 0.787 35 E HN 0.191 nan 8.360 nan 0.000 0.473 36 L N 0.126 121.300 121.223 -0.082 0.000 2.017 36 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 36 L C 2.707 179.502 176.870 -0.124 0.000 1.073 36 L CA 1.611 56.392 54.840 -0.098 0.000 0.745 36 L CB -0.366 41.626 42.059 -0.112 0.000 0.894 36 L HN 0.107 nan 8.230 nan 0.000 0.432 37 R N 0.189 120.569 120.500 -0.201 0.000 2.083 37 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 37 R C 2.487 178.735 176.300 -0.087 0.000 1.137 37 R CA 1.554 57.550 56.100 -0.174 0.000 0.951 37 R CB -0.245 29.904 30.300 -0.252 0.000 0.851 37 R HN 0.131 nan 8.270 nan 0.000 0.434 38 R N 0.128 120.588 120.500 -0.066 0.000 2.120 38 R HA -0.055 4.284 4.340 -0.001 0.000 0.234 38 R C 1.638 177.919 176.300 -0.031 0.000 1.123 38 R CA 1.498 57.577 56.100 -0.035 0.000 0.975 38 R CB 0.007 30.294 30.300 -0.021 0.000 0.866 38 R HN 0.222 nan 8.270 nan 0.000 0.446 39 R N -0.989 119.489 120.500 -0.037 0.000 2.319 39 R HA 0.048 4.387 4.340 -0.001 0.000 0.204 39 R C 0.862 177.143 176.300 -0.031 0.000 0.954 39 R CA 0.580 56.663 56.100 -0.030 0.000 1.066 39 R CB 0.493 30.775 30.300 -0.029 0.000 0.991 39 R HN 0.518 nan 8.270 nan 0.000 0.486 40 G N 0.589 109.367 108.800 -0.036 0.000 2.194 40 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.236 40 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.236 40 G C -0.017 174.863 174.900 -0.034 0.000 0.987 40 G CA -0.341 44.741 45.100 -0.030 0.000 0.635 40 G HN 0.231 nan 8.290 nan 0.000 0.520 41 E N 0.390 120.563 120.200 -0.045 0.000 2.408 41 E HA 0.378 4.728 4.350 -0.001 0.000 0.259 41 E C 0.064 176.633 176.600 -0.053 0.000 1.110 41 E CA -0.253 56.119 56.400 -0.046 0.000 0.929 41 E CB 0.776 30.443 29.700 -0.054 0.000 0.971 41 E HN 0.328 nan 8.360 nan 0.000 0.438 42 N N 1.865 120.544 118.700 -0.035 0.000 2.664 42 N HA 0.278 5.017 4.740 -0.001 0.000 0.257 42 N C -1.694 173.811 175.510 -0.009 0.000 1.108 42 N CA -0.236 52.799 53.050 -0.024 0.000 0.822 42 N CB -0.123 38.359 38.487 -0.009 0.000 1.199 42 N HN 0.337 nan 8.380 nan 0.000 0.529 43 I N 1.379 121.942 120.570 -0.011 0.000 2.497 43 I HA 0.397 4.566 4.170 -0.001 0.000 0.284 43 I C 0.943 177.125 176.117 0.107 0.000 1.060 43 I CA -1.121 60.195 61.300 0.026 0.000 1.071 43 I CB 2.005 40.010 38.000 0.007 0.000 1.216 43 I HN 0.401 nan 8.210 nan 0.000 0.442 44 G N 4.072 112.939 108.800 0.112 0.000 2.484 44 G HA2 0.125 4.084 3.960 -0.001 0.000 0.235 44 G HA3 0.125 4.084 3.960 -0.001 0.000 0.235 44 G C 0.828 175.838 174.900 0.183 0.000 1.282 44 G CA -0.307 44.882 45.100 0.149 0.000 0.857 44 G HN 0.713 nan 8.290 nan 0.000 0.571 45 L N 2.074 123.365 121.223 0.113 0.000 2.081 45 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 45 L C 2.797 179.696 176.870 0.050 0.000 1.080 45 L CA 2.869 57.699 54.840 -0.016 0.000 0.754 45 L CB -0.805 41.061 42.059 -0.321 0.000 0.893 45 L HN 0.582 nan 8.230 nan 0.000 0.433 46 T N -1.125 113.452 114.554 0.038 0.000 2.720 46 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 46 T C 1.730 176.496 174.700 0.109 0.000 1.037 46 T CA 1.949 64.092 62.100 0.072 0.000 1.144 46 T CB -0.543 68.350 68.868 0.042 0.000 0.864 46 T HN 0.475 nan 8.240 nan 0.000 0.444 47 T N 1.734 116.336 114.554 0.080 0.000 2.821 47 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 47 T C 2.215 176.945 174.700 0.049 0.000 1.046 47 T CA 0.760 62.895 62.100 0.058 0.000 1.139 47 T CB -0.428 68.466 68.868 0.043 0.000 0.871 47 T HN 0.166 nan 8.240 nan 0.000 0.454 48 V N 0.709 120.667 119.914 0.074 0.000 2.255 48 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 48 V C 2.011 178.109 176.094 0.006 0.000 1.051 48 V CA 1.826 64.153 62.300 0.046 0.000 1.018 48 V CB -0.816 31.069 31.823 0.104 0.000 0.641 48 V HN 0.495 nan 8.190 nan 0.000 0.445 49 Y N 1.896 122.171 120.300 -0.041 0.000 2.114 49 Y HA -0.345 4.204 4.550 -0.001 0.000 0.282 49 Y C 2.703 178.566 175.900 -0.061 0.000 1.165 49 Y CA 3.162 61.232 58.100 -0.050 0.000 1.148 49 Y CB -0.642 37.817 38.460 -0.002 0.000 0.972 49 Y HN 0.155 nan 8.280 nan 0.000 0.504 50 R N -0.251 120.234 120.500 -0.026 0.000 2.091 50 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 50 R C 2.173 178.379 176.300 -0.158 0.000 1.136 50 R CA 2.221 58.264 56.100 -0.095 0.000 0.959 50 R CB -2.035 28.281 30.300 0.027 0.000 0.856 50 R HN 0.541 nan 8.270 nan 0.000 0.437 51 T N 1.413 115.889 114.554 -0.131 0.000 2.701 51 T HA -0.032 4.317 4.350 -0.001 0.000 0.263 51 T C 2.157 176.728 174.700 -0.216 0.000 1.040 51 T CA 1.411 63.431 62.100 -0.134 0.000 1.147 51 T CB -0.307 68.503 68.868 -0.097 0.000 0.865 51 T HN 0.338 nan 8.240 nan 0.000 0.426 52 L N 1.006 122.027 121.223 -0.338 0.000 2.079 52 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 52 L C 3.039 179.644 176.870 -0.442 0.000 1.081 52 L CA 1.072 55.587 54.840 -0.541 0.000 0.752 52 L CB -0.620 40.818 42.059 -1.035 0.000 0.896 52 L HN 0.204 nan 8.230 nan 0.000 0.433 53 Q N -0.204 119.348 119.800 -0.414 0.000 2.061 53 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 53 Q C 2.675 178.599 176.000 -0.127 0.000 0.984 53 Q CA 2.071 57.725 55.803 -0.247 0.000 0.846 53 Q CB -0.762 27.790 28.738 -0.311 0.000 0.902 53 Q HN 0.653 nan 8.270 nan 0.000 0.421 54 S N 0.795 116.420 115.700 -0.125 0.000 2.359 54 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 54 S C 2.046 176.609 174.600 -0.060 0.000 1.035 54 S CA 1.951 60.107 58.200 -0.072 0.000 1.018 54 S CB -0.359 62.803 63.200 -0.063 0.000 0.876 54 S HN 0.244 nan 8.310 nan 0.000 0.448 55 M N 0.814 120.364 119.600 -0.084 0.000 2.117 55 M HA -0.053 4.426 4.480 -0.001 0.000 0.262 55 M C 2.574 178.861 176.300 -0.021 0.000 1.065 55 M CA 1.332 56.596 55.300 -0.059 0.000 1.114 55 M CB -0.302 32.248 32.600 -0.083 0.000 1.361 55 M HN 0.460 nan 8.290 nan 0.000 0.408 56 A N -0.395 122.426 122.820 0.002 0.000 2.121 56 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 56 A C 2.026 179.635 177.584 0.042 0.000 1.154 56 A CA 1.676 53.758 52.037 0.076 0.000 0.679 56 A CB -0.511 18.604 19.000 0.192 0.000 0.795 56 A HN 0.560 nan 8.150 nan 0.000 0.458 57 S N -1.445 114.264 115.700 0.015 0.000 2.730 57 S HA 0.151 4.620 4.470 -0.001 0.000 0.244 57 S C 0.957 175.560 174.600 0.005 0.000 1.022 57 S CA 0.585 58.795 58.200 0.017 0.000 1.014 57 S CB -0.251 62.962 63.200 0.022 0.000 0.963 57 S HN 0.706 nan 8.310 nan 0.000 0.540 58 S N -0.012 115.684 115.700 -0.007 0.000 2.603 58 S HA 0.543 5.013 4.470 -0.001 0.000 0.232 58 S C 1.340 175.928 174.600 -0.020 0.000 1.016 58 S CA 0.265 58.458 58.200 -0.011 0.000 0.976 58 S CB -0.020 63.171 63.200 -0.015 0.000 0.921 58 S HN 1.581 nan 8.310 nan 0.000 0.516 59 G N 1.133 109.914 108.800 -0.032 0.000 2.204 59 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.244 59 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.244 59 G C 0.241 175.109 174.900 -0.055 0.000 1.062 59 G CA 0.458 45.517 45.100 -0.069 0.000 0.798 59 G HN 0.492 nan 8.290 nan 0.000 0.496 60 L N -0.918 120.285 121.223 -0.033 0.000 2.362 60 L HA 0.394 4.733 4.340 -0.001 0.000 0.204 60 L C 1.619 178.479 176.870 -0.015 0.000 1.060 60 L CA 0.985 55.810 54.840 -0.024 0.000 0.827 60 L CB 0.239 42.282 42.059 -0.026 0.000 1.027 60 L HN 0.501 nan 8.230 nan 0.000 0.474 61 V N -3.294 116.618 119.914 -0.003 0.000 2.769 61 V HA 0.551 4.670 4.120 -0.001 0.000 0.312 61 V C -1.060 175.066 176.094 0.053 0.000 1.058 61 V CA -0.874 61.441 62.300 0.024 0.000 0.952 61 V CB 1.913 33.775 31.823 0.065 0.000 1.019 61 V HN -0.087 nan 8.190 nan 0.000 0.445 62 D N 1.432 121.868 120.400 0.061 0.000 2.277 62 D HA 0.676 5.315 4.640 -0.001 0.000 0.250 62 D C -0.269 176.171 176.300 0.233 0.000 1.032 62 D CA 0.021 54.100 54.000 0.133 0.000 0.947 62 D CB 1.899 42.801 40.800 0.169 0.000 1.159 62 D HN 0.861 nan 8.370 nan 0.000 0.460 63 T N 0.439 115.118 114.554 0.207 0.000 2.906 63 T HA 0.764 5.113 4.350 -0.001 0.000 0.295 63 T C -1.038 173.615 174.700 -0.078 0.000 1.061 63 T CA -0.465 61.668 62.100 0.054 0.000 1.000 63 T CB 0.740 69.540 68.868 -0.114 0.000 1.103 63 T HN 0.172 nan 8.240 nan 0.000 0.486 64 L N 1.696 122.724 121.223 -0.325 0.000 2.409 64 L HA 0.545 4.884 4.340 -0.001 0.000 0.255 64 L C -1.222 175.361 176.870 -0.478 0.000 1.027 64 L CA -0.971 53.632 54.840 -0.395 0.000 0.834 64 L CB 2.426 44.138 42.059 -0.577 0.000 1.426 64 L HN 0.743 nan 8.230 nan 0.000 0.411 65 H N -0.262 118.711 119.070 -0.162 0.000 2.638 65 H HA 0.324 4.879 4.556 -0.001 0.000 0.303 65 H C -0.221 175.043 175.328 -0.106 0.000 1.034 65 H CA -0.418 55.562 56.048 -0.112 0.000 1.225 65 H CB 1.302 31.024 29.762 -0.068 0.000 1.394 65 H HN 0.543 nan 8.280 nan 0.000 0.477 66 T N -0.498 114.046 114.554 -0.017 0.000 2.860 66 T HA -0.015 4.334 4.350 -0.001 0.000 0.299 66 T C 1.061 175.762 174.700 0.002 0.000 1.045 66 T CA -0.629 61.452 62.100 -0.031 0.000 1.071 66 T CB 0.790 69.634 68.868 -0.041 0.000 0.985 66 T HN 0.461 nan 8.240 nan 0.000 0.537 67 D N 0.614 121.007 120.400 -0.011 0.000 2.315 67 D HA -0.100 4.539 4.640 -0.001 0.000 0.211 67 D C 2.292 178.593 176.300 0.002 0.000 0.977 67 D CA 1.884 55.880 54.000 -0.006 0.000 0.894 67 D CB -0.353 40.440 40.800 -0.012 0.000 0.910 67 D HN 0.881 nan 8.370 nan 0.000 0.490 68 T N -3.757 110.801 114.554 0.007 0.000 2.643 68 T HA 0.035 4.385 4.350 -0.001 0.000 0.264 68 T C 1.889 176.601 174.700 0.021 0.000 1.045 68 T CA 1.787 63.895 62.100 0.013 0.000 1.155 68 T CB -0.139 68.739 68.868 0.016 0.000 0.863 68 T HN 0.246 nan 8.240 nan 0.000 0.420 69 G N 0.293 109.119 108.800 0.042 0.000 2.813 69 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.194 69 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.194 69 G C -0.137 174.847 174.900 0.141 0.000 1.010 69 G CA -0.043 45.097 45.100 0.068 0.000 0.771 69 G HN 0.665 nan 8.290 nan 0.000 0.485 70 E N 1.608 121.865 120.200 0.094 0.000 2.452 70 E HA 0.442 4.791 4.350 -0.001 0.000 0.261 70 E C 0.155 176.771 176.600 0.028 0.000 0.987 70 E CA 0.245 56.699 56.400 0.089 0.000 0.926 70 E CB 0.517 30.252 29.700 0.058 0.000 0.934 70 E HN 0.197 nan 8.360 nan 0.000 0.452 71 S N 1.787 117.470 115.700 -0.029 0.000 2.528 71 S HA 0.238 4.708 4.470 -0.001 0.000 0.277 71 S C -0.396 173.946 174.600 -0.430 0.000 1.297 71 S CA -0.863 57.097 58.200 -0.399 0.000 1.052 71 S CB 0.671 63.674 63.200 -0.328 0.000 0.917 71 S HN 0.383 nan 8.310 nan 0.000 0.492 72 V N 1.917 121.504 119.914 -0.544 0.000 2.919 72 V HA 0.784 4.903 4.120 -0.001 0.000 0.316 72 V C -1.512 174.367 176.094 -0.359 0.000 1.077 72 V CA -0.928 61.202 62.300 -0.285 0.000 0.977 72 V CB 0.952 32.771 31.823 -0.006 0.000 1.039 72 V HN 0.779 nan 8.190 nan 0.000 0.441 73 Y N 0.263 120.709 120.300 0.242 0.000 2.524 73 Y HA 0.953 5.503 4.550 -0.001 0.000 0.347 73 Y C 0.389 176.188 175.900 -0.168 0.000 1.005 73 Y CA -0.425 57.727 58.100 0.087 0.000 1.025 73 Y CB 2.227 40.694 38.460 0.012 0.000 1.275 73 Y HN 1.097 nan 8.280 nan 0.000 0.460 74 R N -0.033 120.333 120.500 -0.224 0.000 2.626 74 R HA 0.869 5.209 4.340 -0.001 0.000 0.274 74 R C -0.508 175.684 176.300 -0.180 0.000 1.031 74 R CA -0.788 55.095 56.100 -0.362 0.000 0.898 74 R CB 0.353 30.128 30.300 -0.875 0.000 1.222 74 R HN 1.164 nan 8.270 nan 0.000 0.455 75 R N 0.293 120.726 120.500 -0.111 0.000 2.640 75 R HA 0.409 4.748 4.340 -0.001 0.000 0.270 75 R C 0.814 177.082 176.300 -0.053 0.000 1.024 75 R CA 0.368 56.432 56.100 -0.060 0.000 1.085 75 R CB -0.616 29.658 30.300 -0.043 0.000 0.963 75 R HN 1.460 nan 8.270 nan 0.000 0.426 76 C N 1.933 121.238 119.300 0.009 0.000 2.502 76 C HA 0.313 4.773 4.460 -0.001 0.000 0.404 76 C C 2.260 177.317 174.990 0.111 0.000 1.409 76 C CA 0.897 59.976 59.018 0.102 0.000 1.648 76 C CB -0.960 26.872 27.740 0.152 0.000 2.571 76 C HN 1.036 nan 8.230 nan 0.000 0.601 77 S N 2.085 117.914 115.700 0.214 0.000 2.603 77 S HA 0.294 4.763 4.470 -0.001 0.000 0.229 77 S C 1.490 176.168 174.600 0.130 0.000 0.972 77 S CA 2.557 60.833 58.200 0.127 0.000 0.935 77 S CB -0.506 62.710 63.200 0.027 0.000 0.769 77 S HN 1.787 nan 8.310 nan 0.000 0.536 78 E N -0.298 119.957 120.200 0.092 0.000 5.150 78 E HA -0.272 4.077 4.350 -0.001 0.000 0.167 78 E C 0.510 177.059 176.600 -0.085 0.000 1.196 78 E CA 1.586 57.961 56.400 -0.041 0.000 2.189 78 E CB -2.579 27.045 29.700 -0.127 0.000 1.820 78 E HN 0.866 nan 8.360 nan 0.000 0.420 79 H N 0.473 119.606 119.070 0.106 0.000 2.764 79 H HA 0.445 5.000 4.556 -0.001 0.000 0.341 79 H C 0.382 175.809 175.328 0.165 0.000 1.072 79 H CA 0.208 56.329 56.048 0.121 0.000 1.444 79 H CB 0.540 30.367 29.762 0.108 0.000 1.458 79 H HN 0.706 nan 8.280 nan 0.000 0.572 80 H N 4.428 123.569 119.070 0.117 0.000 3.107 80 H HA 0.002 4.558 4.556 -0.001 0.000 0.301 80 H C 0.204 175.507 175.328 -0.042 0.000 0.981 80 H CA 0.409 56.429 56.048 -0.047 0.000 1.443 80 H CB -0.029 29.702 29.762 -0.050 0.000 1.479 80 H HN 0.697 nan 8.280 nan 0.000 0.564 81 H N 2.814 121.541 119.070 -0.571 0.000 2.942 81 H HA 0.352 4.908 4.556 -0.001 0.000 0.316 81 H C -0.871 173.908 175.328 -0.915 0.000 1.323 81 H CA -1.100 54.628 56.048 -0.533 0.000 1.144 81 H CB 1.229 30.854 29.762 -0.229 0.000 1.866 81 H HN 0.619 nan 8.280 nan 0.000 0.545 82 H N -0.554 118.396 119.070 -0.201 0.000 2.812 82 H HA 0.398 4.953 4.556 -0.001 0.000 0.355 82 H C -0.598 174.547 175.328 -0.306 0.000 1.207 82 H CA -0.550 55.291 56.048 -0.344 0.000 1.217 82 H CB 1.806 31.484 29.762 -0.141 0.000 1.874 82 H HN 0.650 nan 8.280 nan 0.000 0.581 83 H N -0.150 119.013 119.070 0.155 0.000 2.622 83 H HA 0.286 4.842 4.556 -0.001 0.000 0.363 83 H C -0.691 174.617 175.328 -0.033 0.000 1.151 83 H CA -0.913 55.186 56.048 0.085 0.000 1.184 83 H CB 2.241 32.047 29.762 0.073 0.000 1.643 83 H HN 0.141 nan 8.280 nan 0.000 0.531 84 L N 3.032 124.326 121.223 0.118 0.000 2.312 84 L HA 0.529 4.869 4.340 -0.001 0.000 0.281 84 L C -1.181 175.719 176.870 0.050 0.000 1.070 84 L CA -0.372 54.475 54.840 0.010 0.000 0.805 84 L CB 0.940 43.020 42.059 0.034 0.000 1.174 84 L HN 0.487 nan 8.230 nan 0.000 0.434 85 V N 4.019 123.957 119.914 0.041 0.000 2.709 85 V HA 0.304 4.423 4.120 -0.001 0.000 0.308 85 V C -0.503 175.722 176.094 0.218 0.000 1.062 85 V CA -0.896 61.500 62.300 0.161 0.000 0.901 85 V CB 1.673 33.641 31.823 0.242 0.000 1.003 85 V HN 0.937 nan 8.190 nan 0.000 0.425 86 C N 5.012 124.406 119.300 0.156 0.000 2.566 86 C HA 0.262 4.722 4.460 -0.001 0.000 0.393 86 C C 2.095 177.160 174.990 0.124 0.000 1.309 86 C CA -0.291 58.806 59.018 0.132 0.000 1.801 86 C CB -0.557 27.240 27.740 0.095 0.000 2.493 86 C HN 0.970 nan 8.230 nan 0.000 0.575 87 R N 2.707 123.274 120.500 0.112 0.000 2.159 87 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 87 R C 2.161 178.481 176.300 0.032 0.000 1.131 87 R CA 1.687 57.817 56.100 0.050 0.000 0.982 87 R CB -0.091 30.220 30.300 0.018 0.000 0.868 87 R HN 0.728 nan 8.270 nan 0.000 0.453 88 S N -0.509 115.217 115.700 0.042 0.000 2.441 88 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 88 S C 1.925 176.545 174.600 0.033 0.000 1.043 88 S CA 0.949 59.168 58.200 0.031 0.000 0.948 88 S CB 0.322 63.541 63.200 0.031 0.000 0.810 88 S HN 0.634 nan 8.310 nan 0.000 0.504 89 C N -0.959 118.368 119.300 0.045 0.000 3.580 89 C HA 0.705 5.164 4.460 -0.001 0.000 0.337 89 C C 1.747 176.765 174.990 0.046 0.000 1.412 89 C CA 0.100 59.145 59.018 0.044 0.000 1.797 89 C CB -0.081 27.691 27.740 0.052 0.000 2.470 89 C HN 0.574 nan 8.230 nan 0.000 0.691 90 G N 1.376 110.210 108.800 0.058 0.000 2.176 90 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 90 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 90 G C 0.223 175.161 174.900 0.063 0.000 0.979 90 G CA 0.510 45.647 45.100 0.061 0.000 0.641 90 G HN 1.100 nan 8.290 nan 0.000 0.530 91 S N 1.405 117.148 115.700 0.072 0.000 2.885 91 S HA 0.381 4.851 4.470 -0.001 0.000 0.334 91 S C 0.786 175.431 174.600 0.075 0.000 1.224 91 S CA 1.255 59.502 58.200 0.078 0.000 1.080 91 S CB -0.029 63.230 63.200 0.098 0.000 0.801 91 S HN 0.686 nan 8.310 nan 0.000 0.510 92 T N 7.251 121.838 114.554 0.056 0.000 2.749 92 T HA 0.521 4.870 4.350 -0.001 0.000 0.287 92 T C -0.041 174.709 174.700 0.083 0.000 0.970 92 T CA -0.436 61.687 62.100 0.039 0.000 0.980 92 T CB 0.487 69.313 68.868 -0.070 0.000 0.924 92 T HN 0.551 nan 8.240 nan 0.000 0.456 93 I N 2.192 122.833 120.570 0.119 0.000 2.474 93 I HA 0.335 4.504 4.170 -0.001 0.000 0.294 93 I C 0.433 176.671 176.117 0.202 0.000 1.005 93 I CA -0.952 60.425 61.300 0.128 0.000 1.113 93 I CB 2.142 40.188 38.000 0.077 0.000 1.289 93 I HN 0.614 nan 8.210 nan 0.000 0.436 94 E N 5.977 126.290 120.200 0.189 0.000 2.316 94 E HA 0.428 4.778 4.350 -0.001 0.000 0.275 94 E C -1.238 175.402 176.600 0.067 0.000 1.029 94 E CA -0.482 56.001 56.400 0.138 0.000 0.871 94 E CB 1.137 30.823 29.700 -0.024 0.000 1.022 94 E HN 0.446 nan 8.360 nan 0.000 0.418 95 V N 0.973 120.936 119.914 0.082 0.000 3.007 95 V HA 0.994 5.113 4.120 -0.001 0.000 0.311 95 V C -0.050 176.108 176.094 0.107 0.000 1.120 95 V CA -0.081 62.263 62.300 0.073 0.000 0.980 95 V CB 1.587 33.452 31.823 0.069 0.000 1.033 95 V HN 0.789 nan 8.190 nan 0.000 0.429 96 G N 1.029 109.893 108.800 0.106 0.000 2.619 96 G HA2 0.685 4.645 3.960 -0.001 0.000 0.305 96 G HA3 0.685 4.645 3.960 -0.001 0.000 0.305 96 G C -2.241 172.739 174.900 0.133 0.000 1.330 96 G CA -0.049 45.141 45.100 0.150 0.000 0.789 96 G HN 1.189 nan 8.290 nan 0.000 0.487 97 D N -2.884 117.609 120.400 0.155 0.000 2.474 97 D HA 0.168 4.807 4.640 -0.001 0.000 0.199 97 D C 0.755 177.156 176.300 0.168 0.000 1.151 97 D CA -0.512 53.574 54.000 0.142 0.000 0.785 97 D CB 0.859 41.727 40.800 0.114 0.000 2.567 97 D HN 0.447 nan 8.370 nan 0.000 0.491 98 H N 2.790 121.898 119.070 0.064 0.000 2.319 98 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 98 H C 1.291 176.654 175.328 0.059 0.000 1.092 98 H CA 2.722 58.803 56.048 0.055 0.000 1.302 98 H CB 0.366 30.150 29.762 0.036 0.000 1.373 98 H HN 0.572 nan 8.280 nan 0.000 0.497 99 E N 0.528 120.905 120.200 0.296 0.000 2.479 99 E HA 0.220 4.569 4.350 -0.001 0.000 0.193 99 E C 2.318 179.000 176.600 0.136 0.000 1.049 99 E CA 0.608 57.145 56.400 0.227 0.000 0.870 99 E CB -0.321 29.521 29.700 0.237 0.000 0.944 99 E HN 0.373 nan 8.360 nan 0.000 0.492 100 V N 0.284 120.272 119.914 0.123 0.000 2.426 100 V HA -0.070 4.050 4.120 -0.001 0.000 0.242 100 V C 2.492 178.687 176.094 0.170 0.000 1.036 100 V CA 1.615 64.001 62.300 0.143 0.000 1.044 100 V CB 0.364 32.253 31.823 0.110 0.000 0.688 100 V HN 0.531 nan 8.190 nan 0.000 0.462 101 E N 0.694 120.947 120.200 0.089 0.000 2.160 101 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 101 E C 2.075 178.630 176.600 -0.075 0.000 0.991 101 E CA 1.526 57.920 56.400 -0.009 0.000 0.810 101 E CB -0.304 29.406 29.700 0.017 0.000 0.742 101 E HN 0.561 nan 8.360 nan 0.000 0.466 102 A N -0.152 122.635 122.820 -0.056 0.000 1.873 102 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 102 A C 2.045 179.632 177.584 0.005 0.000 1.186 102 A CA 1.407 53.401 52.037 -0.071 0.000 0.616 102 A CB -1.249 17.701 19.000 -0.083 0.000 0.823 102 A HN 0.632 nan 8.150 nan 0.000 0.442 103 W N 0.945 122.194 121.300 -0.084 0.000 2.333 103 W HA -0.193 4.467 4.660 -0.000 0.000 0.316 103 W C 2.345 178.811 176.519 -0.088 0.000 1.215 103 W CA 2.461 59.764 57.345 -0.069 0.000 1.278 103 W CB -0.483 28.946 29.460 -0.052 0.000 1.154 103 W HN 0.342 nan 8.180 nan 0.000 0.486 104 A N 0.783 123.399 122.820 -0.340 0.000 1.986 104 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 104 A C 2.104 179.395 177.584 -0.489 0.000 1.171 104 A CA 2.891 54.530 52.037 -0.664 0.000 0.640 104 A CB -1.507 17.221 19.000 -0.453 0.000 0.811 104 A HN 0.535 nan 8.150 nan 0.000 0.451 105 A N -0.989 121.642 122.820 -0.314 0.000 1.855 105 A HA 0.188 4.507 4.320 -0.001 0.000 0.213 105 A C 2.191 179.653 177.584 -0.204 0.000 1.195 105 A CA 2.068 53.979 52.037 -0.209 0.000 0.610 105 A CB -1.085 17.828 19.000 -0.144 0.000 0.837 105 A HN 0.714 nan 8.150 nan 0.000 0.444 106 E N -0.088 119.989 120.200 -0.205 0.000 2.077 106 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 106 E C 2.127 178.597 176.600 -0.217 0.000 0.989 106 E CA 2.112 58.413 56.400 -0.166 0.000 0.800 106 E CB -1.684 27.949 29.700 -0.111 0.000 0.746 106 E HN 1.135 nan 8.360 nan 0.000 0.452 107 V N -1.764 117.939 119.914 -0.351 0.000 2.594 107 V HA 0.049 4.168 4.120 -0.001 0.000 0.253 107 V C 2.673 178.627 176.094 -0.234 0.000 1.069 107 V CA 1.864 63.962 62.300 -0.337 0.000 1.082 107 V CB -0.997 30.509 31.823 -0.529 0.000 0.680 107 V HN 0.576 nan 8.190 nan 0.000 0.469 108 A N 1.443 124.113 122.820 -0.251 0.000 1.855 108 A HA -0.078 4.241 4.320 -0.001 0.000 0.213 108 A C 2.305 179.846 177.584 -0.072 0.000 1.195 108 A CA 2.094 54.018 52.037 -0.187 0.000 0.610 108 A CB -1.217 17.714 19.000 -0.114 0.000 0.837 108 A HN 0.564 nan 8.150 nan 0.000 0.444 109 T N -0.350 114.169 114.554 -0.059 0.000 3.113 109 T HA -0.006 4.343 4.350 -0.001 0.000 0.263 109 T C 1.686 176.355 174.700 -0.052 0.000 1.143 109 T CA 1.051 63.140 62.100 -0.019 0.000 1.090 109 T CB 0.026 68.878 68.868 -0.027 0.000 0.922 109 T HN 0.406 nan 8.240 nan 0.000 0.521 110 K N 1.083 121.409 120.400 -0.123 0.000 2.007 110 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 110 K C 1.506 177.959 176.600 -0.245 0.000 1.047 110 K CA 1.235 57.393 56.287 -0.215 0.000 0.937 110 K CB -0.134 32.167 32.500 -0.332 0.000 0.718 110 K HN 0.443 nan 8.250 nan 0.000 0.438 111 H N -1.272 117.734 119.070 -0.107 0.000 2.539 111 H HA 0.148 4.704 4.556 -0.001 0.000 0.267 111 H C 0.393 175.774 175.328 0.089 0.000 0.982 111 H CA 0.525 56.531 56.048 -0.070 0.000 1.146 111 H CB 0.524 30.142 29.762 -0.241 0.000 1.382 111 H HN 0.519 nan 8.280 nan 0.000 0.577 112 G N 0.612 109.524 108.800 0.186 0.000 2.401 112 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.283 112 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.283 112 G C -0.699 174.420 174.900 0.365 0.000 1.117 112 G CA -0.488 44.737 45.100 0.209 0.000 1.051 112 G HN 0.154 nan 8.290 nan 0.000 0.510 113 F N 0.800 120.758 119.950 0.014 0.000 2.458 113 F HA 0.785 5.311 4.527 -0.001 0.000 0.336 113 F C 0.767 176.563 175.800 -0.007 0.000 1.114 113 F CA -0.434 57.569 58.000 0.004 0.000 0.987 113 F CB 1.821 40.822 39.000 0.001 0.000 1.130 113 F HN 0.495 nan 8.300 nan 0.000 0.458 114 S N 0.978 116.711 115.700 0.055 0.000 2.687 114 S HA 0.571 5.040 4.470 -0.001 0.000 0.283 114 S C -0.303 174.310 174.600 0.022 0.000 1.170 114 S CA -0.737 57.478 58.200 0.026 0.000 1.008 114 S CB 0.193 63.384 63.200 -0.015 0.000 1.026 114 S HN 0.683 nan 8.310 nan 0.000 0.541 115 D N 0.101 120.514 120.400 0.022 0.000 2.737 115 D HA -0.099 4.540 4.640 -0.001 0.000 0.238 115 D C -0.255 176.075 176.300 0.049 0.000 1.157 115 D CA 0.622 54.634 54.000 0.021 0.000 0.694 115 D CB -1.952 38.847 40.800 -0.001 0.000 1.021 115 D HN 0.399 nan 8.370 nan 0.000 0.420 116 V N 0.111 120.065 119.914 0.067 0.000 2.775 116 V HA 0.578 4.697 4.120 -0.001 0.000 0.299 116 V C 1.041 177.187 176.094 0.087 0.000 1.062 116 V CA 0.379 62.734 62.300 0.091 0.000 1.063 116 V CB 1.663 33.529 31.823 0.071 0.000 0.994 116 V HN 0.548 nan 8.190 nan 0.000 0.483 117 S N 2.672 118.439 115.700 0.111 0.000 2.625 117 S HA 0.739 5.209 4.470 -0.001 0.000 0.271 117 S C -1.172 173.532 174.600 0.174 0.000 1.161 117 S CA -0.891 57.380 58.200 0.118 0.000 0.820 117 S CB 2.423 65.656 63.200 0.055 0.000 1.137 117 S HN 1.165 nan 8.310 nan 0.000 0.470 118 H N -0.974 118.146 119.070 0.083 0.000 3.046 118 H HA 0.720 5.275 4.556 -0.001 0.000 0.361 118 H C -1.633 173.761 175.328 0.109 0.000 1.235 118 H CA -0.377 55.719 56.048 0.080 0.000 1.146 118 H CB 1.346 31.148 29.762 0.067 0.000 1.859 118 H HN 1.013 nan 8.280 nan 0.000 0.548 119 T N 0.908 115.517 114.554 0.091 0.000 2.879 119 T HA 0.643 4.993 4.350 -0.001 0.000 0.290 119 T C -0.555 174.133 174.700 -0.020 0.000 0.993 119 T CA -0.727 61.382 62.100 0.015 0.000 0.975 119 T CB 0.639 69.527 68.868 0.034 0.000 0.981 119 T HN 0.522 nan 8.240 nan 0.000 0.439 120 I N 2.577 123.005 120.570 -0.237 0.000 2.418 120 I HA 0.506 4.676 4.170 -0.001 0.000 0.287 120 I C -0.261 175.713 176.117 -0.237 0.000 1.008 120 I CA -0.644 60.476 61.300 -0.301 0.000 1.104 120 I CB 2.014 39.661 38.000 -0.589 0.000 1.264 120 I HN 0.696 nan 8.210 nan 0.000 0.438 121 E N 6.642 126.739 120.200 -0.172 0.000 2.275 121 E HA 0.622 4.971 4.350 -0.001 0.000 0.270 121 E C -1.250 175.057 176.600 -0.488 0.000 0.882 121 E CA -0.624 55.591 56.400 -0.309 0.000 0.758 121 E CB 3.088 32.639 29.700 -0.248 0.000 1.195 121 E HN 0.415 nan 8.360 nan 0.000 0.419 122 I N 2.252 122.464 120.570 -0.596 0.000 2.693 122 I HA 0.580 4.749 4.170 -0.001 0.000 0.303 122 I C -0.863 174.811 176.117 -0.738 0.000 1.025 122 I CA -0.839 60.165 61.300 -0.494 0.000 1.086 122 I CB 1.022 38.913 38.000 -0.180 0.000 1.268 122 I HN 0.393 nan 8.210 nan 0.000 0.440 123 F N 1.263 121.240 119.950 0.045 0.000 2.645 123 F HA 0.842 5.368 4.527 -0.001 0.000 0.310 123 F C 0.313 176.132 175.800 0.033 0.000 1.102 123 F CA -0.694 57.331 58.000 0.041 0.000 0.952 123 F CB 2.239 41.260 39.000 0.035 0.000 1.326 123 F HN 0.576 nan 8.300 nan 0.000 0.456 124 G N -0.837 108.104 108.800 0.235 0.000 2.356 124 G HA2 0.565 4.524 3.960 -0.001 0.000 0.294 124 G HA3 0.565 4.524 3.960 -0.001 0.000 0.294 124 G C -1.792 173.171 174.900 0.104 0.000 1.423 124 G CA -0.198 44.981 45.100 0.132 0.000 0.806 124 G HN 0.849 nan 8.290 nan 0.000 0.527 125 T N -0.637 113.959 114.554 0.069 0.000 2.733 125 T HA 0.602 4.951 4.350 -0.001 0.000 0.294 125 T C 0.967 175.694 174.700 0.046 0.000 0.956 125 T CA 0.305 62.437 62.100 0.054 0.000 0.987 125 T CB -0.396 68.495 68.868 0.038 0.000 0.920 125 T HN 1.935 nan 8.240 nan 0.000 0.470 126 C N 2.403 121.732 119.300 0.049 0.000 2.639 126 C HA 0.612 5.071 4.460 -0.001 0.000 0.360 126 C C 2.269 177.271 174.990 0.019 0.000 1.351 126 C CA 0.188 59.231 59.018 0.042 0.000 2.408 126 C CB 0.308 28.083 27.740 0.058 0.000 2.517 126 C HN 0.893 nan 8.230 nan 0.000 0.696 127 S N 0.102 115.802 115.700 -0.000 0.000 2.348 127 S HA -0.186 4.283 4.470 -0.001 0.000 0.221 127 S C 1.532 176.116 174.600 -0.027 0.000 1.033 127 S CA 2.260 60.445 58.200 -0.026 0.000 1.010 127 S CB -0.791 62.371 63.200 -0.063 0.000 0.891 127 S HN 0.967 nan 8.310 nan 0.000 0.442 128 D N -0.006 120.375 120.400 -0.031 0.000 2.158 128 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 128 D C 1.859 178.167 176.300 0.014 0.000 0.995 128 D CA 1.364 55.361 54.000 -0.006 0.000 0.846 128 D CB -0.349 40.463 40.800 0.020 0.000 0.941 128 D HN 0.447 nan 8.370 nan 0.000 0.456 129 C N 0.370 119.683 119.300 0.021 0.000 2.481 129 C HA 0.185 4.644 4.460 -0.001 0.000 0.275 129 C C 1.376 176.376 174.990 0.018 0.000 1.419 129 C CA -0.333 58.700 59.018 0.026 0.000 1.773 129 C CB -1.044 26.717 27.740 0.034 0.000 1.862 129 C HN 0.216 nan 8.230 nan 0.000 0.530 130 R N 0.000 120.507 120.500 0.012 0.000 2.786 130 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 130 R CA 0.000 56.105 56.100 0.008 0.000 0.921 130 R CB 0.000 30.302 30.300 0.004 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535