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 1vke_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKFVEARREL NEKVXSRGTL NTKRFFNLDS AVYRPGKLDV KTKELMGLVA DATA SEQUENCE STVLRCDDCI RYHLVRCVQE GASDEEIFEA LDIALVVGGS IVIPHLRRAV DATA SEQUENCE GFLEELREME KNGETISL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.678 176.600 0.130 0.000 0.988 4 K CA 0.000 56.365 56.287 0.131 0.000 0.838 4 K CB 0.000 32.555 32.500 0.092 0.000 1.064 5 K N 0.737 121.214 120.400 0.128 0.000 2.034 5 K HA -0.033 4.271 4.320 -0.026 0.000 0.214 5 K C 2.181 178.857 176.600 0.125 0.000 1.051 5 K CA 2.473 58.824 56.287 0.106 0.000 0.931 5 K CB -1.335 31.227 32.500 0.104 0.000 0.715 5 K HN 0.900 nan 8.250 nan 0.000 0.446 6 F N 1.342 121.326 119.950 0.057 0.000 2.063 6 F HA -0.200 4.311 4.527 -0.026 0.000 0.298 6 F C 2.519 178.356 175.800 0.061 0.000 1.109 6 F CA 2.418 60.448 58.000 0.050 0.000 1.212 6 F CB -0.623 38.413 39.000 0.060 0.000 0.973 6 F HN 0.170 nan 8.300 nan 0.000 0.480 7 V N 0.456 120.361 119.914 -0.015 0.000 2.233 7 V HA -0.255 3.850 4.120 -0.026 0.000 0.247 7 V C 2.201 178.219 176.094 -0.127 0.000 1.050 7 V CA 3.862 66.092 62.300 -0.116 0.000 1.010 7 V CB -1.938 29.915 31.823 0.050 0.000 0.637 7 V HN 0.453 nan 8.190 nan 0.000 0.444 8 E N 0.327 120.501 120.200 -0.044 0.000 2.097 8 E HA -0.129 4.206 4.350 -0.026 0.000 0.196 8 E C 2.331 178.894 176.600 -0.061 0.000 1.000 8 E CA 2.701 59.080 56.400 -0.035 0.000 0.804 8 E CB -1.031 28.669 29.700 -0.002 0.000 0.740 8 E HN 1.428 nan 8.360 nan 0.000 0.454 9 A N -0.050 122.719 122.820 -0.085 0.000 2.014 9 A HA 0.048 4.352 4.320 -0.026 0.000 0.218 9 A C 2.268 179.780 177.584 -0.120 0.000 1.163 9 A CA 1.528 53.517 52.037 -0.081 0.000 0.652 9 A CB -0.254 18.712 19.000 -0.055 0.000 0.808 9 A HN 0.428 nan 8.150 nan 0.000 0.449 10 R N -0.528 119.844 120.500 -0.213 0.000 2.062 10 R HA -0.128 4.197 4.340 -0.026 0.000 0.229 10 R C 2.643 178.884 176.300 -0.097 0.000 1.128 10 R CA 1.585 57.565 56.100 -0.201 0.000 0.960 10 R CB -0.339 29.761 30.300 -0.334 0.000 0.855 10 R HN 0.442 nan 8.270 nan 0.000 0.432 11 R N 0.504 120.952 120.500 -0.086 0.000 2.083 11 R HA -0.157 4.168 4.340 -0.026 0.000 0.237 11 R C 2.340 178.615 176.300 -0.041 0.000 1.137 11 R CA 2.345 58.417 56.100 -0.046 0.000 0.951 11 R CB -2.030 28.249 30.300 -0.035 0.000 0.851 11 R HN 0.689 nan 8.270 nan 0.000 0.434 12 E N 0.685 120.859 120.200 -0.044 0.000 2.110 12 E HA -0.002 4.333 4.350 -0.026 0.000 0.193 12 E C 2.096 178.671 176.600 -0.042 0.000 0.988 12 E CA 1.463 57.840 56.400 -0.037 0.000 0.804 12 E CB -0.580 29.101 29.700 -0.031 0.000 0.745 12 E HN 0.548 nan 8.360 nan 0.000 0.458 13 L N 1.517 122.717 121.223 -0.038 0.000 2.005 13 L HA -0.098 4.227 4.340 -0.026 0.000 0.207 13 L C 1.758 178.584 176.870 -0.073 0.000 1.072 13 L CA 2.348 57.169 54.840 -0.032 0.000 0.744 13 L CB -0.538 41.534 42.059 0.022 0.000 0.895 13 L HN 0.263 nan 8.230 nan 0.000 0.433 14 N N 0.372 119.045 118.700 -0.044 0.000 2.223 14 N HA -0.169 4.556 4.740 -0.026 0.000 0.185 14 N C 1.875 177.329 175.510 -0.093 0.000 1.016 14 N CA 1.486 54.495 53.050 -0.070 0.000 0.863 14 N CB -0.405 38.081 38.487 -0.001 0.000 0.983 14 N HN 0.672 nan 8.380 nan 0.000 0.429 15 E N 1.273 121.432 120.200 -0.067 0.000 2.077 15 E HA -0.188 4.147 4.350 -0.026 0.000 0.193 15 E C 2.200 178.751 176.600 -0.081 0.000 0.989 15 E CA 2.125 58.488 56.400 -0.061 0.000 0.800 15 E CB -1.013 nan 29.700 nan 0.000 0.746 15 E HN 0.631 nan 8.360 nan 0.000 0.452 16 K N 0.144 120.487 120.400 -0.096 0.000 2.062 16 K HA 0.517 4.821 4.320 -0.026 0.000 0.205 16 K C 1.989 178.497 176.600 -0.154 0.000 1.051 16 K CA 1.046 57.272 56.287 -0.103 0.000 0.941 16 K CB -1.597 30.850 32.500 -0.088 0.000 0.719 16 K HN 1.087 nan 8.250 nan 0.000 0.440 20 R N 1.280 121.736 120.500 -0.073 0.000 2.574 20 R HA 0.817 5.142 4.340 -0.026 0.000 0.266 20 R C 1.713 177.962 176.300 -0.086 0.000 1.157 20 R CA 0.762 56.822 56.100 -0.067 0.000 1.187 20 R CB -1.370 28.893 30.300 -0.062 0.000 1.179 20 R HN 2.479 nan 8.270 nan 0.000 0.600 21 G N -0.873 107.885 108.800 -0.068 0.000 2.598 21 G HA2 0.088 4.032 3.960 -0.026 0.000 0.244 21 G HA3 0.088 4.032 3.960 -0.026 0.000 0.244 21 G C 0.451 175.324 174.900 -0.045 0.000 1.302 21 G CA 1.138 46.201 45.100 -0.063 0.000 0.903 21 G HN 2.234 nan 8.290 nan 0.000 0.575 22 T N -3.006 111.529 114.554 -0.032 0.000 2.831 22 T HA 0.694 5.029 4.350 -0.026 0.000 0.287 22 T C 1.567 176.265 174.700 -0.004 0.000 1.070 22 T CA 0.064 62.156 62.100 -0.013 0.000 1.010 22 T CB 1.543 70.411 68.868 0.001 0.000 1.264 22 T HN 0.882 nan 8.240 nan 0.000 0.532 23 L N 0.801 122.027 121.223 0.006 0.000 2.079 23 L HA -0.093 4.232 4.340 -0.026 0.000 0.210 23 L C 2.599 179.496 176.870 0.044 0.000 1.081 23 L CA 1.283 56.133 54.840 0.018 0.000 0.752 23 L CB -0.554 41.514 42.059 0.016 0.000 0.896 23 L HN 0.640 nan 8.230 nan 0.000 0.433 24 N N -0.818 117.913 118.700 0.052 0.000 2.120 24 N HA -0.141 4.584 4.740 -0.026 0.000 0.188 24 N C 1.788 177.384 175.510 0.143 0.000 1.024 24 N CA 1.898 55.001 53.050 0.087 0.000 0.852 24 N CB -0.537 37.993 38.487 0.071 0.000 1.003 24 N HN 0.333 nan 8.380 nan 0.000 0.424 25 T N 1.572 116.190 114.554 0.106 0.000 2.708 25 T HA -0.073 4.261 4.350 -0.026 0.000 0.266 25 T C 1.876 176.700 174.700 0.207 0.000 1.037 25 T CA 1.133 63.324 62.100 0.153 0.000 1.146 25 T CB -0.062 68.815 68.868 0.015 0.000 0.865 25 T HN 0.302 nan 8.240 nan 0.000 0.435 26 K N 0.850 121.293 120.400 0.071 0.000 2.057 26 K HA -0.021 4.284 4.320 -0.026 0.000 0.207 26 K C 2.655 179.351 176.600 0.160 0.000 1.049 26 K CA 1.070 57.391 56.287 0.057 0.000 0.931 26 K CB -0.149 32.354 32.500 0.004 0.000 0.714 26 K HN 0.225 nan 8.250 nan 0.000 0.440 27 R N -0.189 120.399 120.500 0.146 0.000 2.096 27 R HA -0.131 4.193 4.340 -0.026 0.000 0.235 27 R C 2.193 178.589 176.300 0.160 0.000 1.127 27 R CA 1.421 57.596 56.100 0.125 0.000 0.968 27 R CB -0.328 30.028 30.300 0.094 0.000 0.861 27 R HN 0.174 nan 8.270 nan 0.000 0.440 28 F N 0.389 120.426 119.950 0.144 0.000 2.113 28 F HA -0.165 4.347 4.527 -0.026 0.000 0.297 28 F C 1.666 177.553 175.800 0.146 0.000 1.103 28 F CA 1.359 59.439 58.000 0.132 0.000 1.248 28 F CB -0.217 38.869 39.000 0.143 0.000 0.999 28 F HN -0.150 nan 8.300 nan 0.000 0.475 29 F N 1.002 121.109 119.950 0.260 0.000 2.171 29 F HA -0.203 4.310 4.527 -0.024 0.000 0.300 29 F C 2.268 178.078 175.800 0.016 0.000 1.090 29 F CA 1.373 59.468 58.000 0.158 0.000 1.293 29 F CB -1.125 37.949 39.000 0.124 0.000 1.013 29 F HN 0.007 nan 8.300 nan 0.000 0.486 30 N N 0.251 119.062 118.700 0.185 0.000 2.166 30 N HA -0.133 4.592 4.740 -0.026 0.000 0.186 30 N C 2.058 177.563 175.510 -0.010 0.000 1.019 30 N CA 1.030 54.126 53.050 0.077 0.000 0.856 30 N CB -0.623 37.901 38.487 0.062 0.000 0.993 30 N HN 0.274 nan 8.380 nan 0.000 0.426 31 L N 0.510 121.671 121.223 -0.104 0.000 2.093 31 L HA -0.148 4.176 4.340 -0.026 0.000 0.208 31 L C 2.014 178.753 176.870 -0.219 0.000 1.085 31 L CA 1.037 55.764 54.840 -0.189 0.000 0.755 31 L CB -0.342 41.541 42.059 -0.294 0.000 0.904 31 L HN 0.065 nan 8.230 nan 0.000 0.435 32 D N -0.788 119.432 120.400 -0.301 0.000 2.123 32 D HA -0.229 4.396 4.640 -0.026 0.000 0.196 32 D C 2.345 178.697 176.300 0.086 0.000 0.992 32 D CA 1.576 55.481 54.000 -0.158 0.000 0.833 32 D CB 0.101 40.777 40.800 -0.206 0.000 0.954 32 D HN 0.119 nan 8.370 nan 0.000 0.455 33 S N -1.015 114.724 115.700 0.066 0.000 2.368 33 S HA -0.098 4.357 4.470 -0.026 0.000 0.224 33 S C 2.102 176.792 174.600 0.150 0.000 1.029 33 S CA 1.512 59.799 58.200 0.145 0.000 0.988 33 S CB -0.551 62.711 63.200 0.103 0.000 0.838 33 S HN 0.357 nan 8.310 nan 0.000 0.462 34 A N 1.177 124.028 122.820 0.050 0.000 1.933 34 A HA -0.045 4.260 4.320 -0.026 0.000 0.218 34 A C 2.310 179.882 177.584 -0.019 0.000 1.175 34 A CA 1.849 53.895 52.037 0.015 0.000 0.628 34 A CB -1.117 17.869 19.000 -0.023 0.000 0.814 34 A HN 1.053 nan 8.150 nan 0.000 0.444 35 V N -4.473 115.380 119.914 -0.102 0.000 3.305 35 V HA -0.047 4.058 4.120 -0.026 0.000 0.269 35 V C 1.619 177.485 176.094 -0.380 0.000 1.157 35 V CA 1.198 63.339 62.300 -0.264 0.000 1.157 35 V CB -1.358 30.237 31.823 -0.380 0.000 0.772 35 V HN 0.526 nan 8.190 nan 0.000 0.498 36 Y N 0.342 120.662 120.300 0.035 0.000 2.458 36 Y HA 0.453 4.983 4.550 -0.033 0.000 0.256 36 Y C 1.575 177.506 175.900 0.050 0.000 1.159 36 Y CA -0.921 57.216 58.100 0.062 0.000 1.261 36 Y CB 0.045 38.586 38.460 0.135 0.000 1.119 36 Y HN 0.179 nan 8.280 nan 0.000 0.524 37 R N 2.102 122.678 120.500 0.127 0.000 2.679 37 R HA 0.134 4.459 4.340 -0.026 0.000 0.269 37 R C -2.403 173.930 176.300 0.054 0.000 1.076 37 R CA -1.669 54.482 56.100 0.086 0.000 1.160 37 R CB -0.407 29.927 30.300 0.056 0.000 1.054 37 R HN -0.053 nan 8.270 nan 0.000 0.507 38 P HA 0.048 nan 4.420 nan 0.000 0.268 38 P C -0.452 176.857 177.300 0.015 0.000 1.205 38 P CA 0.095 63.214 63.100 0.031 0.000 0.771 38 P CB 1.185 32.902 31.700 0.028 0.000 0.858 39 G N 2.372 111.177 108.800 0.008 0.000 3.187 39 G HA2 0.182 4.126 3.960 -0.026 0.000 0.175 39 G HA3 0.182 4.126 3.960 -0.026 0.000 0.175 39 G C 0.551 175.451 174.900 -0.001 0.000 1.112 39 G CA -0.342 44.757 45.100 -0.001 0.000 0.821 39 G HN 0.188 nan 8.290 nan 0.000 0.636 40 K N -0.324 120.073 120.400 -0.005 0.000 2.211 40 K HA 0.127 4.431 4.320 -0.026 0.000 0.203 40 K C 0.993 177.591 176.600 -0.002 0.000 1.050 40 K CA 0.396 56.680 56.287 -0.004 0.000 0.945 40 K CB -0.455 32.041 32.500 -0.007 0.000 0.732 40 K HN 0.239 nan 8.250 nan 0.000 0.451 41 L N 2.859 124.080 121.223 -0.003 0.000 2.326 41 L HA 0.068 4.393 4.340 -0.026 0.000 0.278 41 L C 0.246 177.123 176.870 0.012 0.000 1.092 41 L CA -0.912 53.930 54.840 0.003 0.000 0.810 41 L CB 0.878 42.936 42.059 -0.002 0.000 1.153 41 L HN 0.114 nan 8.230 nan 0.000 0.439 42 D N 1.932 122.341 120.400 0.016 0.000 2.377 42 D HA 0.103 4.727 4.640 -0.026 0.000 0.245 42 D C 0.889 177.212 176.300 0.039 0.000 1.196 42 D CA -0.670 53.344 54.000 0.023 0.000 0.962 42 D CB 1.035 41.845 40.800 0.017 0.000 1.127 42 D HN 0.142 nan 8.370 nan 0.000 0.471 43 V N 0.284 120.226 119.914 0.046 0.000 2.427 43 V HA -0.225 3.879 4.120 -0.026 0.000 0.248 43 V C 2.493 178.628 176.094 0.069 0.000 1.051 43 V CA 2.041 64.385 62.300 0.073 0.000 1.048 43 V CB -0.896 30.968 31.823 0.068 0.000 0.666 43 V HN 0.699 nan 8.190 nan 0.000 0.456 44 K N -0.033 120.391 120.400 0.040 0.000 2.044 44 K HA -0.237 4.068 4.320 -0.026 0.000 0.210 44 K C 2.157 178.779 176.600 0.036 0.000 1.049 44 K CA 2.217 58.521 56.287 0.028 0.000 0.927 44 K CB -0.326 32.180 32.500 0.010 0.000 0.713 44 K HN 0.505 nan 8.250 nan 0.000 0.443 45 T N 1.047 115.622 114.554 0.035 0.000 2.737 45 T HA -0.085 4.249 4.350 -0.026 0.000 0.265 45 T C 1.621 176.352 174.700 0.053 0.000 1.038 45 T CA 1.416 63.535 62.100 0.032 0.000 1.144 45 T CB -0.058 68.822 68.868 0.021 0.000 0.866 45 T HN 0.319 nan 8.240 nan 0.000 0.434 46 K N 0.799 121.248 120.400 0.082 0.000 2.097 46 K HA -0.065 4.240 4.320 -0.026 0.000 0.206 46 K C 2.409 179.151 176.600 0.237 0.000 1.049 46 K CA 0.936 57.308 56.287 0.141 0.000 0.933 46 K CB -0.036 32.566 32.500 0.169 0.000 0.717 46 K HN 0.287 nan 8.250 nan 0.000 0.442 47 E N 1.008 121.319 120.200 0.186 0.000 2.150 47 E HA -0.124 4.211 4.350 -0.026 0.000 0.193 47 E C 2.120 178.746 176.600 0.044 0.000 0.985 47 E CA 0.811 57.287 56.400 0.126 0.000 0.814 47 E CB -0.107 29.646 29.700 0.088 0.000 0.752 47 E HN 0.309 nan 8.360 nan 0.000 0.466 48 L N 0.078 121.325 121.223 0.039 0.000 2.093 48 L HA -0.132 4.193 4.340 -0.026 0.000 0.208 48 L C 2.612 179.484 176.870 0.003 0.000 1.085 48 L CA 0.909 55.759 54.840 0.016 0.000 0.755 48 L CB -0.339 41.728 42.059 0.013 0.000 0.904 48 L HN 0.117 nan 8.230 nan 0.000 0.435 49 M N -0.723 118.888 119.600 0.018 0.000 2.117 49 M HA -0.128 4.336 4.480 -0.026 0.000 0.262 49 M C 2.334 178.617 176.300 -0.027 0.000 1.065 49 M CA 1.880 57.184 55.300 0.006 0.000 1.114 49 M CB -0.876 31.733 32.600 0.014 0.000 1.361 49 M HN 0.347 nan 8.290 nan 0.000 0.408 50 G N 0.466 109.227 108.800 -0.065 0.000 2.422 50 G HA2 -0.216 3.729 3.960 -0.026 0.000 0.218 50 G HA3 -0.216 3.729 3.960 -0.026 0.000 0.218 50 G C 1.417 176.073 174.900 -0.407 0.000 1.146 50 G CA 0.694 45.551 45.100 -0.406 0.000 0.769 50 G HN 0.332 nan 8.290 nan 0.000 0.547 51 L N 0.806 121.910 121.223 -0.199 0.000 2.017 51 L HA -0.011 4.314 4.340 -0.026 0.000 0.208 51 L C 2.933 179.803 176.870 -0.000 0.000 1.073 51 L CA 1.480 56.313 54.840 -0.012 0.000 0.745 51 L CB -0.631 41.451 42.059 0.039 0.000 0.894 51 L HN 0.083 nan 8.230 nan 0.000 0.432 52 V N 0.204 120.112 119.914 -0.009 0.000 2.255 52 V HA -0.323 3.781 4.120 -0.026 0.000 0.247 52 V C 2.815 178.908 176.094 -0.001 0.000 1.051 52 V CA 1.806 64.109 62.300 0.005 0.000 1.018 52 V CB -1.433 30.393 31.823 0.005 0.000 0.641 52 V HN 0.626 nan 8.190 nan 0.000 0.445 53 A N -0.530 122.283 122.820 -0.013 0.000 1.902 53 A HA -0.216 4.088 4.320 -0.026 0.000 0.217 53 A C 2.473 180.060 177.584 0.005 0.000 1.181 53 A CA 2.283 54.318 52.037 -0.003 0.000 0.623 53 A CB -0.744 18.256 19.000 0.000 0.000 0.818 53 A HN 0.511 nan 8.150 nan 0.000 0.443 54 S N -0.520 115.190 115.700 0.017 0.000 2.382 54 S HA -0.119 4.336 4.470 -0.026 0.000 0.228 54 S C 2.003 176.604 174.600 0.002 0.000 1.027 54 S CA 1.787 60.013 58.200 0.044 0.000 0.991 54 S CB -0.432 62.849 63.200 0.134 0.000 0.823 54 S HN 0.724 nan 8.310 nan 0.000 0.469 55 T N 2.098 116.655 114.554 0.006 0.000 2.809 55 T HA -0.053 4.282 4.350 -0.026 0.000 0.260 55 T C 2.183 176.859 174.700 -0.039 0.000 1.039 55 T CA 1.379 63.474 62.100 -0.008 0.000 1.141 55 T CB -0.515 68.372 68.868 0.032 0.000 0.869 55 T HN 0.441 nan 8.240 nan 0.000 0.437 56 V N 0.440 120.341 119.914 -0.021 0.000 2.490 56 V HA 0.028 4.132 4.120 -0.026 0.000 0.250 56 V C 1.993 178.058 176.094 -0.048 0.000 1.061 56 V CA 1.526 63.812 62.300 -0.024 0.000 1.064 56 V CB -1.081 30.737 31.823 -0.009 0.000 0.670 56 V HN 0.432 nan 8.190 nan 0.000 0.461 57 L N -0.651 120.539 121.223 -0.055 0.000 2.591 57 L HA 0.343 4.667 4.340 -0.026 0.000 0.228 57 L C 1.238 178.028 176.870 -0.133 0.000 1.133 57 L CA 0.049 54.850 54.840 -0.066 0.000 0.880 57 L CB -0.338 41.702 42.059 -0.032 0.000 1.033 57 L HN 0.310 nan 8.230 nan 0.000 0.450 58 R N -0.381 119.979 120.500 -0.233 0.000 3.267 58 R HA -0.210 4.115 4.340 -0.026 0.000 0.254 58 R C -0.349 175.723 176.300 -0.379 0.000 0.993 58 R CA 0.419 56.180 56.100 -0.565 0.000 0.670 58 R CB -2.291 27.642 30.300 -0.610 0.000 1.125 58 R HN 0.370 nan 8.270 nan 0.000 0.434 59 C N 0.894 120.090 119.300 -0.174 0.000 2.225 59 C HA 0.231 4.676 4.460 -0.026 0.000 0.323 59 C C 1.630 176.620 174.990 0.001 0.000 1.164 59 C CA -0.915 58.072 59.018 -0.051 0.000 1.565 59 C CB 0.399 28.134 27.740 -0.008 0.000 2.124 59 C HN 0.479 nan 8.230 nan 0.000 0.461 60 D N 2.121 122.551 120.400 0.049 0.000 2.117 60 D HA -0.108 4.517 4.640 -0.026 0.000 0.197 60 D C 1.426 177.711 176.300 -0.025 0.000 0.987 60 D CA 1.665 55.695 54.000 0.050 0.000 0.829 60 D CB 0.100 40.944 40.800 0.074 0.000 0.961 60 D HN 0.681 nan 8.370 nan 0.000 0.460 61 D N -0.112 120.300 120.400 0.021 0.000 2.178 61 D HA -0.090 4.535 4.640 -0.026 0.000 0.201 61 D C 2.209 178.577 176.300 0.112 0.000 0.980 61 D CA 0.447 54.496 54.000 0.083 0.000 0.842 61 D CB -0.304 40.589 40.800 0.156 0.000 0.948 61 D HN 0.228 nan 8.370 nan 0.000 0.472 62 C N 0.332 119.684 119.300 0.086 0.000 2.453 62 C HA -0.026 4.419 4.460 -0.026 0.000 0.277 62 C C 2.807 177.904 174.990 0.179 0.000 1.262 62 C CA -0.158 58.940 59.018 0.135 0.000 1.718 62 C CB -0.968 26.858 27.740 0.142 0.000 2.031 62 C HN 0.329 nan 8.230 nan 0.000 0.480 63 I N 0.777 121.402 120.570 0.092 0.000 2.127 63 I HA -0.244 3.910 4.170 -0.026 0.000 0.241 63 I C 2.844 178.952 176.117 -0.015 0.000 1.075 63 I CA 1.505 62.845 61.300 0.068 0.000 1.334 63 I CB -0.513 37.505 38.000 0.031 0.000 1.040 63 I HN 0.315 nan 8.210 nan 0.000 0.405 64 R N 0.009 120.372 120.500 -0.230 0.000 2.083 64 R HA -0.241 4.084 4.340 -0.026 0.000 0.237 64 R C 2.291 178.422 176.300 -0.282 0.000 1.137 64 R CA 1.907 57.642 56.100 -0.608 0.000 0.951 64 R CB -1.200 28.286 30.300 -1.357 0.000 0.851 64 R HN 0.421 nan 8.270 nan 0.000 0.434 65 Y N 1.416 121.633 120.300 -0.138 0.000 2.097 65 Y HA -0.255 4.284 4.550 -0.018 0.000 0.282 65 Y C 2.476 178.300 175.900 -0.128 0.000 1.152 65 Y CA 1.782 59.905 58.100 0.038 0.000 1.136 65 Y CB -0.386 38.042 38.460 -0.053 0.000 0.975 65 Y HN 0.166 nan 8.280 nan 0.000 0.498 66 H N -0.242 118.847 119.070 0.031 0.000 2.428 66 H HA -0.085 4.454 4.556 -0.030 0.000 0.296 66 H C 2.468 177.741 175.328 -0.092 0.000 1.062 66 H CA 1.512 57.504 56.048 -0.094 0.000 1.350 66 H CB -0.318 29.448 29.762 0.006 0.000 1.403 66 H HN 0.404 nan 8.280 nan 0.000 0.533 67 L N 0.057 121.322 121.223 0.071 0.000 2.012 67 L HA -0.181 4.144 4.340 -0.026 0.000 0.210 67 L C 2.648 179.528 176.870 0.017 0.000 1.073 67 L CA 0.831 55.713 54.840 0.070 0.000 0.748 67 L CB -0.429 41.736 42.059 0.175 0.000 0.891 67 L HN 0.064 nan 8.230 nan 0.000 0.431 68 V N -0.329 119.594 119.914 0.014 0.000 2.255 68 V HA -0.304 3.801 4.120 -0.026 0.000 0.247 68 V C 2.720 178.741 176.094 -0.121 0.000 1.051 68 V CA 1.706 63.983 62.300 -0.037 0.000 1.018 68 V CB -0.657 31.172 31.823 0.011 0.000 0.641 68 V HN 0.434 nan 8.190 nan 0.000 0.445 69 R N -0.637 119.722 120.500 -0.235 0.000 2.081 69 R HA -0.142 4.182 4.340 -0.026 0.000 0.235 69 R C 2.320 178.567 176.300 -0.088 0.000 1.131 69 R CA 1.791 57.769 56.100 -0.203 0.000 0.960 69 R CB -1.504 28.617 30.300 -0.297 0.000 0.856 69 R HN 0.515 nan 8.270 nan 0.000 0.436 70 C N 0.130 119.397 119.300 -0.056 0.000 2.429 70 C HA -0.047 4.398 4.460 -0.026 0.000 0.277 70 C C 2.915 177.877 174.990 -0.048 0.000 1.262 70 C CA 0.481 59.480 59.018 -0.032 0.000 1.733 70 C CB -0.800 26.928 27.740 -0.020 0.000 2.010 70 C HN 0.214 nan 8.230 nan 0.000 0.483 71 V N 0.433 120.311 119.914 -0.060 0.000 2.295 71 V HA -0.275 3.830 4.120 -0.026 0.000 0.246 71 V C 2.464 178.524 176.094 -0.057 0.000 1.049 71 V CA 1.917 64.176 62.300 -0.068 0.000 1.024 71 V CB -0.869 30.904 31.823 -0.084 0.000 0.648 71 V HN 0.608 nan 8.190 nan 0.000 0.447 72 Q N -0.392 119.374 119.800 -0.056 0.000 2.181 72 Q HA -0.207 4.118 4.340 -0.026 0.000 0.205 72 Q C 1.802 177.783 176.000 -0.032 0.000 0.980 72 Q CA 1.335 57.111 55.803 -0.044 0.000 0.862 72 Q CB -0.109 28.601 28.738 -0.048 0.000 0.905 72 Q HN 0.581 nan 8.270 nan 0.000 0.429 73 E N -1.014 119.168 120.200 -0.031 0.000 2.437 73 E HA 0.084 4.419 4.350 -0.026 0.000 0.189 73 E C 0.731 177.318 176.600 -0.020 0.000 1.054 73 E CA 0.519 56.909 56.400 -0.017 0.000 0.874 73 E CB 0.840 30.536 29.700 -0.007 0.000 1.011 73 E HN 0.485 nan 8.360 nan 0.000 0.474 74 G N 1.245 110.027 108.800 -0.031 0.000 2.132 74 G HA2 -0.292 3.653 3.960 -0.026 0.000 0.234 74 G HA3 -0.292 3.653 3.960 -0.026 0.000 0.234 74 G C 0.524 175.400 174.900 -0.040 0.000 0.989 74 G CA 0.128 45.208 45.100 -0.033 0.000 0.676 74 G HN 0.487 nan 8.290 nan 0.000 0.522 75 A N 0.293 123.085 122.820 -0.046 0.000 2.462 75 A HA 0.685 4.990 4.320 -0.026 0.000 0.243 75 A C 1.105 178.638 177.584 -0.085 0.000 1.076 75 A CA 0.985 52.987 52.037 -0.059 0.000 0.773 75 A CB 0.318 19.283 19.000 -0.059 0.000 1.010 75 A HN 2.008 nan 8.150 nan 0.000 0.493 76 S N 1.222 116.865 115.700 -0.095 0.000 2.652 76 S HA 0.259 4.713 4.470 -0.026 0.000 0.270 76 S C 0.286 174.753 174.600 -0.222 0.000 1.243 76 S CA -0.184 57.942 58.200 -0.124 0.000 0.999 76 S CB 0.873 64.018 63.200 -0.092 0.000 0.973 76 S HN 0.598 nan 8.310 nan 0.000 0.544 77 D N 0.758 120.982 120.400 -0.293 0.000 2.149 77 D HA -0.122 4.503 4.640 -0.026 0.000 0.198 77 D C 1.712 177.540 176.300 -0.787 0.000 0.990 77 D CA 1.635 55.255 54.000 -0.632 0.000 0.839 77 D CB -0.308 40.179 40.800 -0.522 0.000 0.948 77 D HN 0.868 nan 8.370 nan 0.000 0.460 78 E N 0.550 120.565 120.200 -0.307 0.000 2.077 78 E HA -0.185 4.150 4.350 -0.026 0.000 0.193 78 E C 1.745 178.299 176.600 -0.077 0.000 0.989 78 E CA 0.912 57.261 56.400 -0.085 0.000 0.800 78 E CB 0.138 29.846 29.700 0.013 0.000 0.746 78 E HN 0.307 nan 8.360 nan 0.000 0.452 79 E N 0.313 120.448 120.200 -0.108 0.000 2.051 79 E HA -0.195 4.139 4.350 -0.026 0.000 0.192 79 E C 2.203 178.760 176.600 -0.071 0.000 0.991 79 E CA 1.301 57.662 56.400 -0.065 0.000 0.799 79 E CB -0.110 29.554 29.700 -0.060 0.000 0.748 79 E HN 0.363 nan 8.360 nan 0.000 0.449 80 I N 0.450 120.919 120.570 -0.168 0.000 2.163 80 I HA -0.276 3.878 4.170 -0.026 0.000 0.243 80 I C 1.982 178.091 176.117 -0.014 0.000 1.085 80 I CA 1.051 62.266 61.300 -0.141 0.000 1.347 80 I CB -0.216 37.637 38.000 -0.245 0.000 1.044 80 I HN 0.061 nan 8.210 nan 0.000 0.408 81 F N 1.058 121.015 119.950 0.012 0.000 2.186 81 F HA -0.132 4.401 4.527 0.009 0.000 0.299 81 F C 2.499 178.306 175.800 0.011 0.000 1.090 81 F CA 0.930 58.938 58.000 0.012 0.000 1.307 81 F CB -1.066 37.939 39.000 0.009 0.000 1.019 81 F HN 0.118 nan 8.300 nan 0.000 0.489 82 E N 0.120 120.427 120.200 0.179 0.000 2.110 82 E HA -0.182 4.152 4.350 -0.026 0.000 0.193 82 E C 2.412 179.058 176.600 0.077 0.000 0.988 82 E CA 1.093 57.555 56.400 0.104 0.000 0.804 82 E CB -0.297 29.443 29.700 0.066 0.000 0.745 82 E HN 0.346 nan 8.360 nan 0.000 0.458 83 A N 1.123 123.983 122.820 0.066 0.000 1.873 83 A HA -0.118 4.187 4.320 -0.026 0.000 0.215 83 A C 2.180 179.803 177.584 0.065 0.000 1.186 83 A CA 0.870 52.937 52.037 0.050 0.000 0.616 83 A CB -0.571 18.450 19.000 0.034 0.000 0.823 83 A HN 0.121 nan 8.150 nan 0.000 0.442 84 L N -0.420 120.863 121.223 0.099 0.000 2.131 84 L HA -0.193 4.132 4.340 -0.026 0.000 0.210 84 L C 1.975 178.893 176.870 0.079 0.000 1.092 84 L CA 1.260 56.162 54.840 0.104 0.000 0.759 84 L CB -0.602 41.553 42.059 0.160 0.000 0.903 84 L HN 0.303 nan 8.230 nan 0.000 0.435 85 D N 0.272 120.720 120.400 0.080 0.000 2.144 85 D HA -0.151 4.473 4.640 -0.026 0.000 0.199 85 D C 2.265 178.588 176.300 0.038 0.000 0.984 85 D CA 1.208 55.239 54.000 0.051 0.000 0.834 85 D CB -0.036 40.794 40.800 0.051 0.000 0.955 85 D HN 0.299 nan 8.370 nan 0.000 0.465 86 I N 1.042 121.635 120.570 0.039 0.000 2.179 86 I HA -0.275 3.880 4.170 -0.026 0.000 0.242 86 I C 2.468 178.600 176.117 0.025 0.000 1.088 86 I CA 1.115 62.432 61.300 0.028 0.000 1.357 86 I CB -0.236 37.778 38.000 0.025 0.000 1.051 86 I HN -0.071 nan 8.210 nan 0.000 0.409 87 A N 0.622 123.461 122.820 0.030 0.000 1.940 87 A HA -0.230 4.074 4.320 -0.026 0.000 0.219 87 A C 2.250 179.850 177.584 0.027 0.000 1.176 87 A CA 1.695 53.748 52.037 0.027 0.000 0.631 87 A CB -0.777 18.242 19.000 0.033 0.000 0.814 87 A HN 0.408 nan 8.150 nan 0.000 0.446 88 L N -0.211 121.032 121.223 0.032 0.000 2.005 88 L HA -0.080 4.244 4.340 -0.026 0.000 0.207 88 L C 2.369 179.252 176.870 0.022 0.000 1.072 88 L CA 2.017 56.875 54.840 0.030 0.000 0.744 88 L CB -0.595 41.481 42.059 0.029 0.000 0.895 88 L HN 0.133 nan 8.230 nan 0.000 0.433 89 V N -1.133 118.792 119.914 0.019 0.000 2.358 89 V HA -0.228 3.876 4.120 -0.026 0.000 0.246 89 V C 2.484 178.586 176.094 0.012 0.000 1.047 89 V CA 1.541 63.850 62.300 0.014 0.000 1.035 89 V CB -0.345 31.485 31.823 0.013 0.000 0.658 89 V HN 0.348 nan 8.190 nan 0.000 0.452 90 V N 0.767 120.689 119.914 0.013 0.000 2.307 90 V HA -0.103 4.002 4.120 -0.026 0.000 0.245 90 V C 2.454 178.553 176.094 0.009 0.000 1.045 90 V CA 2.188 64.494 62.300 0.010 0.000 1.024 90 V CB -1.025 30.803 31.823 0.008 0.000 0.651 90 V HN 0.606 nan 8.190 nan 0.000 0.449 91 G N -1.513 107.293 108.800 0.011 0.000 2.838 91 G HA2 0.447 4.391 3.960 -0.026 0.000 0.210 91 G HA3 0.447 4.391 3.960 -0.026 0.000 0.210 91 G C 0.753 175.662 174.900 0.015 0.000 1.153 91 G CA 0.741 45.846 45.100 0.009 0.000 0.778 91 G HN 1.024 nan 8.290 nan 0.000 0.539 92 G N -0.472 108.339 108.800 0.018 0.000 2.710 92 G HA2 0.044 3.988 3.960 -0.026 0.000 0.668 92 G HA3 0.044 3.988 3.960 -0.026 0.000 0.668 92 G C 1.069 175.984 174.900 0.026 0.000 1.320 92 G CA 0.394 45.506 45.100 0.019 0.000 0.860 92 G HN 1.142 nan 8.290 nan 0.000 0.538 93 S N -0.639 115.075 115.700 0.023 0.000 2.442 93 S HA -0.133 4.321 4.470 -0.026 0.000 0.236 93 S C 2.629 177.252 174.600 0.038 0.000 1.007 93 S CA 2.054 60.269 58.200 0.025 0.000 0.965 93 S CB -0.671 62.538 63.200 0.015 0.000 0.773 93 S HN 1.770 nan 8.310 nan 0.000 0.504 94 I N -0.508 120.089 120.570 0.045 0.000 2.657 94 I HA -0.040 4.114 4.170 -0.026 0.000 0.261 94 I C 1.821 178.017 176.117 0.132 0.000 1.212 94 I CA 0.848 62.191 61.300 0.072 0.000 1.453 94 I CB -0.661 37.375 38.000 0.061 0.000 1.092 94 I HN 0.155 nan 8.210 nan 0.000 0.452 95 V N 1.534 121.514 119.914 0.110 0.000 2.871 95 V HA -0.133 3.972 4.120 -0.026 0.000 0.256 95 V C 2.468 178.656 176.094 0.156 0.000 1.082 95 V CA 1.298 63.691 62.300 0.155 0.000 1.105 95 V CB -0.335 31.535 31.823 0.078 0.000 0.713 95 V HN 0.434 nan 8.190 nan 0.000 0.473 96 I N 0.582 121.200 120.570 0.081 0.000 2.151 96 I HA -0.202 3.952 4.170 -0.026 0.000 0.243 96 I C -0.063 176.054 176.117 -0.000 0.000 1.080 96 I CA 1.863 63.184 61.300 0.035 0.000 1.339 96 I CB -1.495 36.512 38.000 0.012 0.000 1.039 96 I HN 0.368 nan 8.210 nan 0.000 0.409 97 P HA -0.180 nan 4.420 nan 0.000 0.216 97 P C 1.437 178.585 177.300 -0.254 0.000 1.150 97 P CA 1.554 64.546 63.100 -0.179 0.000 0.843 97 P CB -0.228 31.306 31.700 -0.277 0.000 0.787 98 H N -1.426 117.647 119.070 0.006 0.000 2.395 98 H HA -0.029 4.511 4.556 -0.027 0.000 0.299 98 H C 1.966 177.304 175.328 0.016 0.000 1.070 98 H CA 0.945 56.997 56.048 0.006 0.000 1.356 98 H CB -0.791 28.976 29.762 0.008 0.000 1.401 98 H HN 0.085 nan 8.280 nan 0.000 0.524 99 L N 1.203 122.494 121.223 0.114 0.000 2.056 99 L HA -0.167 4.157 4.340 -0.026 0.000 0.207 99 L C 2.712 179.615 176.870 0.054 0.000 1.078 99 L CA 1.197 56.087 54.840 0.083 0.000 0.749 99 L CB -0.363 41.733 42.059 0.062 0.000 0.901 99 L HN -0.141 nan 8.230 nan 0.000 0.433 100 R N -0.385 120.126 120.500 0.019 0.000 2.083 100 R HA -0.065 4.260 4.340 -0.026 0.000 0.237 100 R C 2.381 178.694 176.300 0.022 0.000 1.137 100 R CA 1.861 57.964 56.100 0.006 0.000 0.951 100 R CB -1.206 29.081 30.300 -0.021 0.000 0.851 100 R HN 0.560 nan 8.270 nan 0.000 0.434 101 R N 0.137 120.642 120.500 0.008 0.000 2.096 101 R HA 0.035 4.360 4.340 -0.026 0.000 0.235 101 R C 2.675 179.018 176.300 0.072 0.000 1.127 101 R CA 1.362 57.475 56.100 0.022 0.000 0.968 101 R CB -0.613 29.676 30.300 -0.020 0.000 0.861 101 R HN 0.425 nan 8.270 nan 0.000 0.440 102 A N 0.847 123.718 122.820 0.085 0.000 1.883 102 A HA -0.139 4.165 4.320 -0.026 0.000 0.217 102 A C 2.371 180.058 177.584 0.171 0.000 1.186 102 A CA 1.588 53.702 52.037 0.128 0.000 0.624 102 A CB -0.596 18.479 19.000 0.124 0.000 0.822 102 A HN 0.122 nan 8.150 nan 0.000 0.444 103 V N -0.133 119.867 119.914 0.144 0.000 2.427 103 V HA -0.151 3.954 4.120 -0.026 0.000 0.248 103 V C 2.803 178.971 176.094 0.123 0.000 1.051 103 V CA 1.825 64.220 62.300 0.158 0.000 1.048 103 V CB -1.448 30.444 31.823 0.115 0.000 0.666 103 V HN 0.626 nan 8.190 nan 0.000 0.456 104 G N -0.801 108.061 108.800 0.104 0.000 2.446 104 G HA2 -0.318 3.626 3.960 -0.026 0.000 0.217 104 G HA3 -0.318 3.626 3.960 -0.026 0.000 0.217 104 G C 1.558 176.526 174.900 0.114 0.000 1.168 104 G CA 1.010 46.164 45.100 0.090 0.000 0.771 104 G HN 0.466 nan 8.290 nan 0.000 0.551 105 F N 0.773 120.713 119.950 -0.017 0.000 2.186 105 F HA 0.055 4.563 4.527 -0.031 0.000 0.299 105 F C 2.288 178.067 175.800 -0.036 0.000 1.090 105 F CA 0.965 58.938 58.000 -0.045 0.000 1.307 105 F CB -0.271 38.679 39.000 -0.083 0.000 1.019 105 F HN 0.112 nan 8.300 nan 0.000 0.489 106 L N 0.762 121.994 121.223 0.016 0.000 2.046 106 L HA -0.190 4.135 4.340 -0.026 0.000 0.208 106 L C 2.153 178.958 176.870 -0.108 0.000 1.077 106 L CA 1.951 56.748 54.840 -0.071 0.000 0.747 106 L CB -1.036 41.044 42.059 0.034 0.000 0.896 106 L HN 0.206 nan 8.230 nan 0.000 0.432 107 E N -0.624 119.553 120.200 -0.039 0.000 2.118 107 E HA -0.302 4.032 4.350 -0.026 0.000 0.195 107 E C 2.055 178.598 176.600 -0.094 0.000 0.992 107 E CA 1.431 57.807 56.400 -0.039 0.000 0.804 107 E CB -0.138 29.565 29.700 0.005 0.000 0.741 107 E HN 0.661 nan 8.360 nan 0.000 0.458 108 E N 0.876 120.987 120.200 -0.149 0.000 2.077 108 E HA -0.193 4.142 4.350 -0.026 0.000 0.193 108 E C 2.137 178.588 176.600 -0.247 0.000 0.989 108 E CA 0.727 57.014 56.400 -0.188 0.000 0.800 108 E CB 0.012 29.573 29.700 -0.233 0.000 0.746 108 E HN 0.204 nan 8.360 nan 0.000 0.452 109 L N 0.359 121.360 121.223 -0.371 0.000 2.046 109 L HA -0.178 4.147 4.340 -0.026 0.000 0.208 109 L C 2.762 179.527 176.870 -0.175 0.000 1.077 109 L CA 0.921 55.574 54.840 -0.311 0.000 0.747 109 L CB -0.456 41.385 42.059 -0.363 0.000 0.896 109 L HN 0.094 nan 8.230 nan 0.000 0.432 110 R N 0.079 120.494 120.500 -0.142 0.000 2.120 110 R HA -0.182 4.143 4.340 -0.026 0.000 0.234 110 R C 2.092 178.349 176.300 -0.072 0.000 1.123 110 R CA 1.167 57.213 56.100 -0.091 0.000 0.975 110 R CB -0.507 29.752 30.300 -0.068 0.000 0.866 110 R HN 0.335 nan 8.270 nan 0.000 0.446 111 E N 0.730 120.885 120.200 -0.075 0.000 2.072 111 E HA -0.082 4.253 4.350 -0.026 0.000 0.191 111 E C 1.970 178.537 176.600 -0.055 0.000 0.985 111 E CA 1.258 57.625 56.400 -0.055 0.000 0.801 111 E CB -0.107 29.562 29.700 -0.051 0.000 0.750 111 E HN 0.211 nan 8.360 nan 0.000 0.452 112 M N -0.023 119.534 119.600 -0.072 0.000 2.080 112 M HA -0.169 4.295 4.480 -0.026 0.000 0.260 112 M C 2.389 178.659 176.300 -0.050 0.000 1.068 112 M CA 1.955 57.218 55.300 -0.061 0.000 1.109 112 M CB -0.321 32.233 32.600 -0.077 0.000 1.342 112 M HN 0.155 nan 8.290 nan 0.000 0.405 113 E N 0.673 120.837 120.200 -0.060 0.000 2.085 113 E HA -0.264 4.071 4.350 -0.026 0.000 0.194 113 E C 2.001 178.579 176.600 -0.037 0.000 0.994 113 E CA 1.451 57.822 56.400 -0.048 0.000 0.801 113 E CB -0.011 29.656 29.700 -0.056 0.000 0.743 113 E HN 0.314 nan 8.360 nan 0.000 0.453 114 K N 0.208 120.586 120.400 -0.037 0.000 2.147 114 K HA -0.157 4.148 4.320 -0.026 0.000 0.205 114 K C 0.986 177.573 176.600 -0.023 0.000 1.049 114 K CA 1.708 57.978 56.287 -0.028 0.000 0.936 114 K CB -0.068 32.416 32.500 -0.026 0.000 0.722 114 K HN 0.141 nan 8.250 nan 0.000 0.446 115 N N -0.936 117.749 118.700 -0.024 0.000 2.336 115 N HA 0.076 4.800 4.740 -0.026 0.000 0.189 115 N C 0.268 175.768 175.510 -0.017 0.000 1.113 115 N CA 0.403 53.442 53.050 -0.019 0.000 0.858 115 N CB 0.988 39.465 38.487 -0.018 0.000 0.970 115 N HN 0.360 nan 8.380 nan 0.000 0.471 116 G N 1.110 109.898 108.800 -0.019 0.000 2.143 116 G HA2 -0.298 3.647 3.960 -0.026 0.000 0.248 116 G HA3 -0.298 3.647 3.960 -0.026 0.000 0.248 116 G C -0.420 174.471 174.900 -0.015 0.000 0.991 116 G CA -0.149 44.942 45.100 -0.016 0.000 0.689 116 G HN 0.405 nan 8.290 nan 0.000 0.522 117 E N 1.132 121.321 120.200 -0.019 0.000 2.130 117 E HA 0.414 4.749 4.350 -0.026 0.000 0.284 117 E C 0.327 176.917 176.600 -0.017 0.000 1.018 117 E CA -0.247 56.144 56.400 -0.015 0.000 0.817 117 E CB 0.817 30.507 29.700 -0.016 0.000 1.078 117 E HN 0.145 nan 8.360 nan 0.000 0.396 118 T N 3.914 118.462 114.554 -0.010 0.000 2.888 118 T HA 0.063 4.398 4.350 -0.026 0.000 0.301 118 T C 0.503 175.198 174.700 -0.008 0.000 1.001 118 T CA -0.297 61.797 62.100 -0.010 0.000 1.147 118 T CB 0.223 69.089 68.868 -0.004 0.000 0.931 118 T HN 0.268 nan 8.240 nan 0.000 0.541 119 I N 4.829 125.389 120.570 -0.016 0.000 2.329 119 I HA 0.198 4.353 4.170 -0.026 0.000 0.295 119 I C 0.964 177.083 176.117 0.003 0.000 1.109 119 I CA 0.077 61.368 61.300 -0.014 0.000 1.297 119 I CB -0.900 37.076 38.000 -0.039 0.000 1.433 119 I HN 0.659 nan 8.210 nan 0.000 0.509 120 S N 6.319 122.035 115.700 0.025 0.000 2.671 120 S HA 0.901 5.355 4.470 -0.026 0.000 0.299 120 S C -0.569 174.066 174.600 0.058 0.000 1.116 120 S CA -0.605 57.614 58.200 0.031 0.000 0.912 120 S CB 2.645 65.860 63.200 0.025 0.000 1.130 120 S HN 0.249 nan 8.310 nan 0.000 0.501 121 L N 0.000 121.254 121.223 0.052 0.000 2.949 121 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 121 L CA 0.000 54.879 54.840 0.064 0.000 0.813 121 L CB 0.000 42.117 42.059 0.096 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502