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 3d74_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVAKGNLV NEPSITcYMY DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK DATA SEQUENCE IYNLAKcVQE SAPDVWFVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.052 19.000 0.087 0.000 0.831 2 P HA 0.207 nan 4.420 nan 0.000 0.266 2 P C -0.448 176.672 177.300 -0.299 0.000 1.193 2 P CA 0.267 63.246 63.100 -0.202 0.000 0.770 2 P CB 0.359 31.890 31.700 -0.281 0.000 0.836 3 D N 0.632 120.975 120.400 -0.095 0.000 2.310 3 D HA -0.088 4.553 4.640 0.002 0.000 0.212 3 D C 1.558 177.840 176.300 -0.029 0.000 0.965 3 D CA 0.734 54.705 54.000 -0.049 0.000 0.879 3 D CB -0.144 40.670 40.800 0.023 0.000 0.921 3 D HN 0.643 nan 8.370 nan 0.000 0.510 4 W N 0.919 122.186 121.300 -0.055 0.000 2.678 4 W HA 0.107 4.767 4.660 0.001 0.000 0.256 4 W C -0.011 176.424 176.519 -0.141 0.000 1.280 4 W CA -0.190 57.107 57.345 -0.080 0.000 1.345 4 W CB -0.644 28.769 29.460 -0.078 0.000 1.118 4 W HN -0.331 nan 8.180 nan 0.000 0.629 5 V N 5.014 124.448 119.914 -0.801 0.000 2.540 5 V HA -0.012 4.109 4.120 0.002 0.000 0.297 5 V C -1.610 174.288 176.094 -0.328 0.000 1.024 5 V CA -0.958 60.730 62.300 -1.020 0.000 1.105 5 V CB -0.199 30.800 31.823 -1.373 0.000 0.938 5 V HN -0.243 nan 8.190 nan 0.000 0.482 6 P HA 0.095 nan 4.420 nan 0.000 0.262 6 P C -1.986 175.333 177.300 0.032 0.000 1.182 6 P CA -0.974 62.102 63.100 -0.041 0.000 0.761 6 P CB 0.066 31.748 31.700 -0.031 0.000 0.795 7 P HA -0.232 nan 4.420 nan 0.000 0.217 7 P C 1.139 178.564 177.300 0.209 0.000 1.151 7 P CA 1.567 64.788 63.100 0.200 0.000 0.849 7 P CB 0.045 31.788 31.700 0.071 0.000 0.787 8 E N -0.950 119.298 120.200 0.081 0.000 2.153 8 E HA -0.115 4.236 4.350 0.002 0.000 0.194 8 E C 1.995 178.603 176.600 0.013 0.000 0.988 8 E CA 0.624 57.047 56.400 0.038 0.000 0.811 8 E CB -1.275 28.422 29.700 -0.006 0.000 0.746 8 E HN 0.028 nan 8.360 nan 0.000 0.466 9 V N -0.120 119.760 119.914 -0.057 0.000 2.626 9 V HA -0.205 3.916 4.120 0.002 0.000 0.252 9 V C 1.367 177.383 176.094 -0.130 0.000 1.067 9 V CA 1.299 63.511 62.300 -0.147 0.000 1.081 9 V CB -0.352 31.342 31.823 -0.216 0.000 0.686 9 V HN 0.230 nan 8.190 nan 0.000 0.468 10 F N 0.391 120.342 119.950 0.001 0.000 2.134 10 F HA -0.156 4.372 4.527 0.001 0.000 0.299 10 F C 2.328 178.149 175.800 0.034 0.000 1.097 10 F CA 1.989 60.002 58.000 0.022 0.000 1.264 10 F CB -0.402 38.594 39.000 -0.007 0.000 1.001 10 F HN 0.248 nan 8.300 nan 0.000 0.479 11 D N -0.139 120.370 120.400 0.182 0.000 2.162 11 D HA -0.100 4.541 4.640 0.002 0.000 0.203 11 D C 2.238 178.585 176.300 0.078 0.000 0.967 11 D CA 0.725 54.791 54.000 0.110 0.000 0.840 11 D CB -0.536 40.308 40.800 0.075 0.000 0.972 11 D HN 0.166 nan 8.370 nan 0.000 0.482 12 L N 1.217 122.464 121.223 0.040 0.000 2.046 12 L HA -0.120 4.221 4.340 0.002 0.000 0.208 12 L C 2.226 179.163 176.870 0.112 0.000 1.077 12 L CA 1.264 56.102 54.840 -0.003 0.000 0.747 12 L CB -0.399 41.576 42.059 -0.140 0.000 0.896 12 L HN 0.019 nan 8.230 nan 0.000 0.432 13 V N -3.259 116.766 119.914 0.186 0.000 3.306 13 V HA 0.162 4.283 4.120 0.002 0.000 0.264 13 V C 2.397 178.605 176.094 0.191 0.000 1.149 13 V CA 0.865 63.367 62.300 0.336 0.000 1.143 13 V CB -1.340 30.653 31.823 0.284 0.000 0.767 13 V HN 0.361 nan 8.190 nan 0.000 0.476 14 A N 0.912 123.821 122.820 0.148 0.000 1.917 14 A HA -0.295 4.026 4.320 0.002 0.000 0.219 14 A C 2.271 179.915 177.584 0.100 0.000 1.182 14 A CA 2.366 54.475 52.037 0.121 0.000 0.633 14 A CB -0.638 18.424 19.000 0.104 0.000 0.819 14 A HN 0.735 nan 8.150 nan 0.000 0.448 15 E N -0.494 119.763 120.200 0.096 0.000 2.031 15 E HA -0.218 4.133 4.350 0.002 0.000 0.193 15 E C 1.251 177.889 176.600 0.062 0.000 0.994 15 E CA 1.391 57.835 56.400 0.073 0.000 0.800 15 E CB -0.140 29.602 29.700 0.069 0.000 0.752 15 E HN 0.574 nan 8.360 nan 0.000 0.447 16 D N 0.146 120.581 120.400 0.057 0.000 2.234 16 D HA -0.119 4.522 4.640 0.002 0.000 0.205 16 D C 1.790 178.102 176.300 0.020 0.000 0.962 16 D CA 0.557 54.552 54.000 -0.007 0.000 0.855 16 D CB -0.053 40.671 40.800 -0.127 0.000 0.951 16 D HN 0.185 nan 8.370 nan 0.000 0.500 17 K N 1.434 121.880 120.400 0.077 0.000 2.001 17 K HA -0.203 4.118 4.320 0.002 0.000 0.214 17 K C 2.075 178.787 176.600 0.187 0.000 1.050 17 K CA 1.732 58.131 56.287 0.186 0.000 0.934 17 K CB -0.095 32.513 32.500 0.179 0.000 0.718 17 K HN -0.026 nan 8.250 nan 0.000 0.443 18 A N 1.490 124.377 122.820 0.111 0.000 1.883 18 A HA -0.225 4.096 4.320 0.002 0.000 0.217 18 A C 2.254 179.880 177.584 0.071 0.000 1.186 18 A CA 1.911 53.994 52.037 0.077 0.000 0.624 18 A CB -0.754 18.279 19.000 0.055 0.000 0.822 18 A HN 0.516 nan 8.150 nan 0.000 0.444 19 R N -0.702 119.835 120.500 0.061 0.000 2.073 19 R HA -0.162 4.179 4.340 0.002 0.000 0.234 19 R C 2.166 178.505 176.300 0.065 0.000 1.134 19 R CA 2.048 58.172 56.100 0.040 0.000 0.952 19 R CB -0.687 29.625 30.300 0.020 0.000 0.850 19 R HN 0.574 nan 8.270 nan 0.000 0.433 20 c N 0.472 119.150 118.600 0.131 0.000 2.446 20 c HA 0.003 4.574 4.570 0.002 0.000 0.277 20 c C 2.685 177.004 174.090 0.382 0.000 1.275 20 c CA 0.584 57.073 56.329 0.266 0.000 1.727 20 c CB -0.743 41.903 42.510 0.226 0.000 2.010 20 c HN 0.566 nan 8.230 nan 0.000 0.486 21 M N 0.465 120.234 119.600 0.281 0.000 2.117 21 M HA -0.155 4.326 4.480 0.002 0.000 0.262 21 M C 2.534 178.864 176.300 0.049 0.000 1.065 21 M CA 1.858 57.199 55.300 0.068 0.000 1.114 21 M CB -0.691 31.868 32.600 -0.069 0.000 1.361 21 M HN 0.458 nan 8.290 nan 0.000 0.408 22 S N 0.368 116.088 115.700 0.034 0.000 2.356 22 S HA -0.175 4.296 4.470 0.002 0.000 0.223 22 S C 1.709 176.284 174.600 -0.042 0.000 1.032 22 S CA 1.523 59.722 58.200 -0.002 0.000 1.005 22 S CB -0.206 62.992 63.200 -0.004 0.000 0.867 22 S HN 0.463 nan 8.310 nan 0.000 0.449 23 E N -0.649 119.494 120.200 -0.095 0.000 2.110 23 E HA -0.134 4.217 4.350 0.002 0.000 0.193 23 E C 1.361 177.721 176.600 -0.401 0.000 0.988 23 E CA 1.133 57.361 56.400 -0.286 0.000 0.804 23 E CB -0.111 29.328 29.700 -0.434 0.000 0.745 23 E HN 0.655 nan 8.360 nan 0.000 0.458 24 H N -1.471 117.639 119.070 0.068 0.000 2.652 24 H HA 0.196 4.753 4.556 0.002 0.000 0.274 24 H C 1.106 176.454 175.328 0.033 0.000 1.021 24 H CA 0.690 56.778 56.048 0.067 0.000 1.187 24 H CB 1.268 31.104 29.762 0.123 0.000 1.505 24 H HN 0.284 nan 8.280 nan 0.000 0.530 25 G N 2.013 110.858 108.800 0.074 0.000 2.179 25 G HA2 -0.301 3.660 3.960 0.002 0.000 0.257 25 G HA3 -0.301 3.660 3.960 0.002 0.000 0.257 25 G C 0.316 175.225 174.900 0.014 0.000 1.010 25 G CA 0.666 45.786 45.100 0.033 0.000 0.736 25 G HN 0.353 nan 8.290 nan 0.000 0.513 26 T N 1.394 115.948 114.554 -0.001 0.000 2.930 26 T HA 0.496 4.847 4.350 0.002 0.000 0.306 26 T C 0.928 175.559 174.700 -0.115 0.000 1.045 26 T CA 0.723 62.767 62.100 -0.094 0.000 1.134 26 T CB 1.343 70.036 68.868 -0.292 0.000 0.961 26 T HN 0.956 nan 8.240 nan 0.000 0.545 27 T N 0.418 114.910 114.554 -0.103 0.000 2.945 27 T HA 0.345 4.696 4.350 0.002 0.000 0.286 27 T C 1.118 175.757 174.700 -0.102 0.000 1.025 27 T CA -0.939 61.111 62.100 -0.084 0.000 1.039 27 T CB 1.665 70.508 68.868 -0.043 0.000 1.068 27 T HN 0.322 nan 8.240 nan 0.000 0.497 28 Q N 1.335 121.092 119.800 -0.072 0.000 2.152 28 Q HA -0.067 4.274 4.340 0.002 0.000 0.206 28 Q C 2.253 178.237 176.000 -0.027 0.000 0.985 28 Q CA 2.425 58.198 55.803 -0.051 0.000 0.863 28 Q CB -1.092 27.634 28.738 -0.021 0.000 0.904 28 Q HN 0.934 nan 8.270 nan 0.000 0.422 29 A N -0.127 122.682 122.820 -0.019 0.000 1.898 29 A HA -0.228 4.093 4.320 0.002 0.000 0.216 29 A C 2.012 179.601 177.584 0.007 0.000 1.181 29 A CA 1.514 53.551 52.037 -0.000 0.000 0.620 29 A CB -0.542 18.458 19.000 0.001 0.000 0.819 29 A HN 0.547 nan 8.150 nan 0.000 0.442 30 Q N -0.400 119.397 119.800 -0.006 0.000 2.112 30 Q HA -0.188 4.153 4.340 0.002 0.000 0.206 30 Q C 2.038 178.057 176.000 0.033 0.000 0.987 30 Q CA 1.801 57.610 55.803 0.010 0.000 0.858 30 Q CB -0.416 28.317 28.738 -0.010 0.000 0.905 30 Q HN 0.760 nan 8.270 nan 0.000 0.420 31 I N 0.918 121.492 120.570 0.007 0.000 2.142 31 I HA -0.277 3.894 4.170 0.002 0.000 0.240 31 I C 1.644 177.809 176.117 0.079 0.000 1.078 31 I CA 1.096 62.427 61.300 0.051 0.000 1.343 31 I CB -0.365 37.644 38.000 0.016 0.000 1.046 31 I HN 0.154 nan 8.210 nan 0.000 0.405 32 D N 0.861 121.296 120.400 0.058 0.000 2.149 32 D HA -0.207 4.434 4.640 0.002 0.000 0.198 32 D C 1.772 178.114 176.300 0.070 0.000 0.990 32 D CA 1.226 55.264 54.000 0.064 0.000 0.839 32 D CB -0.517 40.310 40.800 0.045 0.000 0.948 32 D HN 0.267 nan 8.370 nan 0.000 0.460 33 D N 0.073 120.511 120.400 0.064 0.000 2.158 33 D HA -0.121 4.520 4.640 0.002 0.000 0.197 33 D C 2.184 178.538 176.300 0.090 0.000 0.995 33 D CA 0.387 54.428 54.000 0.068 0.000 0.846 33 D CB -0.021 40.816 40.800 0.062 0.000 0.941 33 D HN 0.077 nan 8.370 nan 0.000 0.456 34 V N 1.250 121.233 119.914 0.114 0.000 2.261 34 V HA -0.248 3.873 4.120 0.002 0.000 0.246 34 V C 2.604 178.788 176.094 0.149 0.000 1.047 34 V CA 1.769 64.157 62.300 0.146 0.000 1.015 34 V CB -0.918 31.020 31.823 0.192 0.000 0.642 34 V HN 0.197 nan 8.190 nan 0.000 0.446 35 A N -0.241 122.666 122.820 0.144 0.000 1.997 35 A HA -0.303 4.018 4.320 0.002 0.000 0.221 35 A C 2.143 179.797 177.584 0.117 0.000 1.172 35 A CA 2.194 54.315 52.037 0.140 0.000 0.645 35 A CB -0.517 18.552 19.000 0.115 0.000 0.813 35 A HN 0.608 nan 8.150 nan 0.000 0.454 36 K N -1.468 118.990 120.400 0.097 0.000 2.487 36 K HA 0.244 4.565 4.320 0.002 0.000 0.192 36 K C 0.835 177.481 176.600 0.077 0.000 1.027 36 K CA 0.420 56.754 56.287 0.079 0.000 1.054 36 K CB -0.125 32.414 32.500 0.065 0.000 0.824 36 K HN 0.722 nan 8.250 nan 0.000 0.510 37 G N 2.198 111.051 108.800 0.089 0.000 2.248 37 G HA2 -0.260 3.701 3.960 0.002 0.000 0.263 37 G HA3 -0.260 3.701 3.960 0.002 0.000 0.263 37 G C -0.339 174.602 174.900 0.069 0.000 1.082 37 G CA -0.077 45.069 45.100 0.077 0.000 0.863 37 G HN 0.510 nan 8.290 nan 0.000 0.495 38 N N -0.541 118.207 118.700 0.081 0.000 2.416 38 N HA 0.273 5.014 4.740 0.002 0.000 0.267 38 N C 0.197 175.763 175.510 0.093 0.000 1.294 38 N CA -0.784 52.312 53.050 0.075 0.000 0.891 38 N CB 0.896 39.421 38.487 0.063 0.000 1.238 38 N HN 0.324 nan 8.380 nan 0.000 0.508 39 L N 2.563 123.852 121.223 0.109 0.000 2.513 39 L HA 0.145 4.486 4.340 0.002 0.000 0.272 39 L C -0.045 176.958 176.870 0.221 0.000 1.187 39 L CA -0.051 54.882 54.840 0.154 0.000 0.895 39 L CB 0.353 42.484 42.059 0.120 0.000 1.147 39 L HN -0.007 nan 8.230 nan 0.000 0.483 40 V N 2.460 122.487 119.914 0.188 0.000 2.667 40 V HA 0.539 4.660 4.120 0.002 0.000 0.308 40 V C 0.167 176.237 176.094 -0.041 0.000 1.048 40 V CA -1.034 61.327 62.300 0.102 0.000 0.928 40 V CB 1.620 33.459 31.823 0.027 0.000 1.004 40 V HN 0.825 nan 8.190 nan 0.000 0.444 41 N N 3.090 121.543 118.700 -0.411 0.000 2.895 41 N HA 0.174 4.915 4.740 0.002 0.000 0.277 41 N C -0.471 174.850 175.510 -0.314 0.000 1.185 41 N CA 0.227 52.823 53.050 -0.757 0.000 1.106 41 N CB -0.418 37.403 38.487 -1.110 0.000 1.422 41 N HN 0.822 nan 8.380 nan 0.000 0.521 42 E N 1.704 121.809 120.200 -0.159 0.000 2.246 42 E HA 0.257 4.608 4.350 0.002 0.000 0.266 42 E C -1.907 174.668 176.600 -0.041 0.000 0.880 42 E CA -1.850 54.501 56.400 -0.082 0.000 0.762 42 E CB 2.128 31.803 29.700 -0.042 0.000 1.180 42 E HN 0.209 nan 8.360 nan 0.000 0.416 43 P HA -0.200 nan 4.420 nan 0.000 0.217 43 P C 1.347 178.657 177.300 0.017 0.000 1.148 43 P CA 1.431 64.520 63.100 -0.018 0.000 0.828 43 P CB 0.252 31.949 31.700 -0.005 0.000 0.783 44 S N -1.362 114.364 115.700 0.042 0.000 2.400 44 S HA -0.182 4.289 4.470 0.002 0.000 0.232 44 S C 1.864 176.516 174.600 0.088 0.000 1.025 44 S CA 1.286 59.532 58.200 0.076 0.000 0.993 44 S CB -1.228 61.998 63.200 0.044 0.000 0.808 44 S HN 0.041 nan 8.310 nan 0.000 0.478 45 I N 2.411 123.028 120.570 0.077 0.000 2.810 45 I HA 0.024 4.195 4.170 0.002 0.000 0.262 45 I C 2.517 178.741 176.117 0.177 0.000 1.131 45 I CA 1.392 62.775 61.300 0.138 0.000 1.453 45 I CB -0.703 37.363 38.000 0.110 0.000 1.161 45 I HN 0.506 nan 8.210 nan 0.000 0.444 46 T N -1.899 112.718 114.554 0.105 0.000 2.777 46 T HA -0.169 4.182 4.350 0.002 0.000 0.266 46 T C 2.047 176.777 174.700 0.050 0.000 1.040 46 T CA 1.621 63.784 62.100 0.105 0.000 1.141 46 T CB -1.471 67.441 68.868 0.073 0.000 0.868 46 T HN 0.365 nan 8.240 nan 0.000 0.444 47 c N 0.348 118.913 118.600 -0.058 0.000 2.446 47 c HA 0.160 4.731 4.570 0.002 0.000 0.279 47 c C 2.341 176.233 174.090 -0.330 0.000 1.366 47 c CA -0.090 56.086 56.329 -0.255 0.000 1.763 47 c CB -1.738 40.458 42.510 -0.524 0.000 1.929 47 c HN 0.654 nan 8.230 nan 0.000 0.509 48 Y N 1.828 121.985 120.300 -0.238 0.000 2.145 48 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 48 Y C 2.373 178.253 175.900 -0.034 0.000 1.145 48 Y CA 1.656 59.711 58.100 -0.076 0.000 1.148 48 Y CB -0.563 37.906 38.460 0.016 0.000 0.981 48 Y HN 0.242 nan 8.280 nan 0.000 0.507 49 M N -1.353 118.178 119.600 -0.114 0.000 2.117 49 M HA -0.242 4.239 4.480 0.002 0.000 0.262 49 M C 2.123 178.344 176.300 -0.132 0.000 1.065 49 M CA 2.196 57.408 55.300 -0.146 0.000 1.114 49 M CB -0.844 31.850 32.600 0.156 0.000 1.361 49 M HN 0.451 nan 8.290 nan 0.000 0.408 50 Y N 0.302 120.528 120.300 -0.123 0.000 2.165 50 Y HA -0.334 4.217 4.550 0.001 0.000 0.286 50 Y C 2.678 178.482 175.900 -0.160 0.000 1.155 50 Y CA 1.866 59.902 58.100 -0.107 0.000 1.164 50 Y CB -0.689 37.717 38.460 -0.090 0.000 0.978 50 Y HN 0.358 nan 8.280 nan 0.000 0.513 51 c N -0.341 118.126 118.600 -0.221 0.000 2.429 51 c HA -0.139 4.432 4.570 0.002 0.000 0.277 51 c C 2.653 176.486 174.090 -0.428 0.000 1.262 51 c CA 1.162 57.355 56.329 -0.226 0.000 1.733 51 c CB -1.686 40.844 42.510 0.034 0.000 2.010 51 c HN 0.672 nan 8.230 nan 0.000 0.483 52 L N 0.593 121.483 121.223 -0.555 0.000 2.056 52 L HA -0.011 4.330 4.340 0.002 0.000 0.207 52 L C 2.398 178.839 176.870 -0.714 0.000 1.078 52 L CA 1.742 56.163 54.840 -0.699 0.000 0.749 52 L CB -0.875 40.729 42.059 -0.758 0.000 0.901 52 L HN 0.352 nan 8.230 nan 0.000 0.433 53 L N -0.994 119.922 121.223 -0.512 0.000 2.083 53 L HA -0.194 4.147 4.340 0.002 0.000 0.209 53 L C 2.591 179.235 176.870 -0.377 0.000 1.083 53 L CA 1.225 55.845 54.840 -0.367 0.000 0.752 53 L CB -0.547 41.368 42.059 -0.240 0.000 0.899 53 L HN 0.342 nan 8.230 nan 0.000 0.433 54 E N 0.629 120.513 120.200 -0.527 0.000 2.106 54 E HA -0.195 4.155 4.350 0.002 0.000 0.192 54 E C 2.154 178.585 176.600 -0.280 0.000 0.984 54 E CA 1.273 57.417 56.400 -0.426 0.000 0.806 54 E CB 0.100 29.457 29.700 -0.570 0.000 0.750 54 E HN 0.411 nan 8.360 nan 0.000 0.458 55 A N 0.245 122.832 122.820 -0.388 0.000 2.024 55 A HA -0.138 4.183 4.320 0.002 0.000 0.220 55 A C 1.405 178.915 177.584 -0.123 0.000 1.164 55 A CA 1.009 52.842 52.037 -0.341 0.000 0.643 55 A CB -0.542 18.120 19.000 -0.564 0.000 0.806 55 A HN 0.215 nan 8.150 nan 0.000 0.451 56 F N -0.061 119.819 119.950 -0.116 0.000 2.645 56 F HA 0.283 4.811 4.527 0.001 0.000 0.300 56 F C 1.212 176.966 175.800 -0.076 0.000 1.115 56 F CA -0.450 57.497 58.000 -0.089 0.000 1.355 56 F CB -1.054 37.888 39.000 -0.097 0.000 1.026 56 F HN 0.118 nan 8.300 nan 0.000 0.536 57 S N 0.485 116.220 115.700 0.059 0.000 3.641 57 S HA -0.209 4.262 4.470 0.002 0.000 0.346 57 S C 1.186 175.793 174.600 0.010 0.000 1.074 57 S CA 0.495 58.705 58.200 0.015 0.000 1.026 57 S CB -1.819 61.402 63.200 0.034 0.000 0.908 57 S HN 0.455 nan 8.310 nan 0.000 0.479 58 L N -0.309 120.908 121.223 -0.011 0.000 2.554 58 L HA 0.223 4.564 4.340 0.002 0.000 0.225 58 L C 0.841 177.706 176.870 -0.009 0.000 1.104 58 L CA 0.437 55.278 54.840 0.002 0.000 0.866 58 L CB 0.352 42.419 42.059 0.013 0.000 1.047 58 L HN 0.468 nan 8.230 nan 0.000 0.468 59 V N -3.799 116.081 119.914 -0.056 0.000 2.962 59 V HA 0.565 4.686 4.120 0.002 0.000 0.313 59 V C -0.955 175.140 176.094 0.001 0.000 1.099 59 V CA -1.059 61.232 62.300 -0.015 0.000 0.971 59 V CB 2.017 33.822 31.823 -0.030 0.000 1.028 59 V HN 0.080 nan 8.190 nan 0.000 0.430 60 D N 0.783 121.228 120.400 0.075 0.000 2.539 60 D HA 0.302 4.943 4.640 0.002 0.000 0.276 60 D C 0.380 176.786 176.300 0.176 0.000 1.206 60 D CA -0.457 53.596 54.000 0.088 0.000 1.081 60 D CB 0.459 41.298 40.800 0.066 0.000 1.142 60 D HN 0.459 nan 8.370 nan 0.000 0.595 61 D N -0.963 119.519 120.400 0.137 0.000 2.378 61 D HA -0.067 4.574 4.640 0.002 0.000 0.222 61 D C 0.379 176.732 176.300 0.088 0.000 0.980 61 D CA 0.766 54.853 54.000 0.145 0.000 0.907 61 D CB 0.056 40.906 40.800 0.082 0.000 0.899 61 D HN 0.529 nan 8.370 nan 0.000 0.527 62 E N -0.464 119.787 120.200 0.084 0.000 2.558 62 E HA 0.396 4.747 4.350 0.002 0.000 0.205 62 E C 0.461 177.096 176.600 0.059 0.000 1.006 62 E CA -0.085 56.337 56.400 0.036 0.000 0.961 62 E CB 0.777 30.493 29.700 0.027 0.000 1.044 62 E HN 0.064 nan 8.360 nan 0.000 0.465 63 A N 1.748 124.668 122.820 0.167 0.000 2.799 63 A HA -0.207 4.114 4.320 0.002 0.000 0.287 63 A C -0.215 177.446 177.584 0.128 0.000 1.484 63 A CA 0.416 52.593 52.037 0.232 0.000 0.813 63 A CB -2.018 17.074 19.000 0.152 0.000 1.009 63 A HN 0.341 nan 8.150 nan 0.000 0.545 64 N N -0.138 118.620 118.700 0.097 0.000 2.475 64 N HA 0.345 5.086 4.740 0.002 0.000 0.267 64 N C -0.002 175.551 175.510 0.071 0.000 1.169 64 N CA 0.187 53.278 53.050 0.068 0.000 0.947 64 N CB 1.192 39.709 38.487 0.050 0.000 1.061 64 N HN 0.240 nan 8.380 nan 0.000 0.466 65 V N 1.909 121.862 119.914 0.066 0.000 2.546 65 V HA -0.001 4.120 4.120 0.002 0.000 0.284 65 V C 0.625 176.749 176.094 0.050 0.000 1.050 65 V CA -0.619 61.721 62.300 0.067 0.000 0.981 65 V CB 1.347 33.221 31.823 0.086 0.000 0.990 65 V HN 0.526 nan 8.190 nan 0.000 0.474 66 D N 3.770 124.196 120.400 0.043 0.000 2.416 66 D HA 0.021 4.662 4.640 0.002 0.000 0.240 66 D C 1.105 177.428 176.300 0.038 0.000 1.250 66 D CA 0.264 54.285 54.000 0.035 0.000 0.967 66 D CB 0.729 41.546 40.800 0.028 0.000 1.059 66 D HN 0.745 nan 8.370 nan 0.000 0.512 67 E N 2.488 122.711 120.200 0.038 0.000 2.077 67 E HA -0.191 4.160 4.350 0.002 0.000 0.193 67 E C 0.646 177.264 176.600 0.030 0.000 0.989 67 E CA 0.938 57.362 56.400 0.039 0.000 0.800 67 E CB 0.384 30.105 29.700 0.035 0.000 0.746 67 E HN 0.451 nan 8.360 nan 0.000 0.452 68 D N 0.456 120.870 120.400 0.023 0.000 2.117 68 D HA -0.153 4.488 4.640 0.002 0.000 0.197 68 D C 1.947 178.256 176.300 0.015 0.000 0.987 68 D CA 0.814 54.824 54.000 0.016 0.000 0.829 68 D CB -0.021 40.787 40.800 0.013 0.000 0.961 68 D HN 0.257 nan 8.370 nan 0.000 0.460 69 I N 0.789 121.369 120.570 0.017 0.000 2.333 69 I HA -0.115 4.056 4.170 0.002 0.000 0.246 69 I C 2.485 178.613 176.117 0.018 0.000 1.106 69 I CA 0.496 61.804 61.300 0.014 0.000 1.411 69 I CB -0.896 37.113 38.000 0.015 0.000 1.082 69 I HN 0.048 nan 8.210 nan 0.000 0.420 70 M N 0.656 120.272 119.600 0.028 0.000 2.088 70 M HA -0.267 4.214 4.480 0.002 0.000 0.256 70 M C 2.270 178.590 176.300 0.033 0.000 1.071 70 M CA 2.068 57.389 55.300 0.034 0.000 1.097 70 M CB -0.108 32.521 32.600 0.048 0.000 1.315 70 M HN 0.134 nan 8.290 nan 0.000 0.406 71 L N -0.785 120.455 121.223 0.028 0.000 2.093 71 L HA -0.098 4.243 4.340 0.002 0.000 0.208 71 L C 2.591 179.465 176.870 0.006 0.000 1.085 71 L CA 1.179 56.029 54.840 0.016 0.000 0.755 71 L CB -1.219 40.846 42.059 0.011 0.000 0.904 71 L HN 0.522 nan 8.230 nan 0.000 0.435 72 G N -0.180 108.624 108.800 0.007 0.000 2.443 72 G HA2 -0.154 3.807 3.960 0.002 0.000 0.219 72 G HA3 -0.154 3.807 3.960 0.002 0.000 0.219 72 G C 1.582 176.482 174.900 0.000 0.000 1.131 72 G CA 0.245 45.346 45.100 0.000 0.000 0.775 72 G HN 0.248 nan 8.290 nan 0.000 0.547 73 L N -0.117 121.111 121.223 0.008 0.000 2.418 73 L HA 0.286 4.627 4.340 0.002 0.000 0.218 73 L C 0.946 177.839 176.870 0.038 0.000 1.125 73 L CA -0.227 54.619 54.840 0.010 0.000 0.835 73 L CB -0.095 41.967 42.059 0.004 0.000 0.953 73 L HN 0.106 nan 8.230 nan 0.000 0.454 74 L N 0.174 121.421 121.223 0.039 0.000 2.395 74 L HA 0.244 4.585 4.340 0.002 0.000 0.269 74 L C -1.964 174.907 176.870 0.001 0.000 1.133 74 L CA -1.890 52.977 54.840 0.044 0.000 0.812 74 L CB 0.470 42.517 42.059 -0.020 0.000 1.125 74 L HN -0.225 nan 8.230 nan 0.000 0.452 75 P HA 0.024 nan 4.420 nan 0.000 0.270 75 P C -0.176 177.080 177.300 -0.073 0.000 1.223 75 P CA -0.297 62.792 63.100 -0.018 0.000 0.785 75 P CB 0.550 32.261 31.700 0.018 0.000 0.923 76 D N 0.332 120.701 120.400 -0.051 0.000 2.160 76 D HA -0.226 4.415 4.640 0.002 0.000 0.189 76 D C 1.784 178.033 176.300 -0.085 0.000 1.003 76 D CA 1.826 55.793 54.000 -0.056 0.000 0.846 76 D CB -0.390 40.388 40.800 -0.038 0.000 0.949 76 D HN 0.527 nan 8.370 nan 0.000 0.446 77 Q N -0.759 118.978 119.800 -0.105 0.000 2.167 77 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 77 Q C 2.097 177.979 176.000 -0.196 0.000 0.970 77 Q CA 0.434 56.160 55.803 -0.129 0.000 0.855 77 Q CB 0.103 28.770 28.738 -0.118 0.000 0.911 77 Q HN 0.257 nan 8.270 nan 0.000 0.438 78 L N 0.524 121.568 121.223 -0.298 0.000 2.109 78 L HA -0.158 4.183 4.340 0.002 0.000 0.207 78 L C 2.363 179.092 176.870 -0.234 0.000 1.086 78 L CA 1.563 56.153 54.840 -0.417 0.000 0.760 78 L CB -1.092 40.484 42.059 -0.806 0.000 0.910 78 L HN 0.373 nan 8.230 nan 0.000 0.437 79 Q N 0.213 119.916 119.800 -0.161 0.000 2.061 79 Q HA -0.271 4.070 4.340 0.002 0.000 0.204 79 Q C 2.125 178.083 176.000 -0.069 0.000 0.984 79 Q CA 2.149 57.899 55.803 -0.087 0.000 0.846 79 Q CB 0.056 28.757 28.738 -0.062 0.000 0.902 79 Q HN 0.482 nan 8.270 nan 0.000 0.421 80 E N -0.115 120.040 120.200 -0.075 0.000 2.051 80 E HA -0.230 4.121 4.350 0.002 0.000 0.192 80 E C 2.035 178.603 176.600 -0.054 0.000 0.991 80 E CA 1.152 57.519 56.400 -0.056 0.000 0.799 80 E CB 0.081 29.748 29.700 -0.054 0.000 0.748 80 E HN 0.313 nan 8.360 nan 0.000 0.449 81 R N -0.086 120.368 120.500 -0.077 0.000 2.092 81 R HA -0.047 4.294 4.340 0.002 0.000 0.231 81 R C 2.385 178.659 176.300 -0.042 0.000 1.119 81 R CA 1.034 57.094 56.100 -0.065 0.000 0.970 81 R CB -0.237 30.005 30.300 -0.097 0.000 0.864 81 R HN 0.145 nan 8.270 nan 0.000 0.440 82 A N 0.972 123.763 122.820 -0.048 0.000 1.969 82 A HA -0.179 4.142 4.320 0.002 0.000 0.218 82 A C 2.104 179.691 177.584 0.005 0.000 1.169 82 A CA 0.907 52.939 52.037 -0.009 0.000 0.635 82 A CB -0.370 18.625 19.000 -0.009 0.000 0.810 82 A HN 0.314 nan 8.150 nan 0.000 0.445 83 Q N -0.046 119.748 119.800 -0.009 0.000 2.030 83 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 83 Q C 2.389 178.390 176.000 0.002 0.000 0.986 83 Q CA 2.175 57.977 55.803 -0.002 0.000 0.843 83 Q CB -0.277 28.456 28.738 -0.009 0.000 0.904 83 Q HN 0.634 nan 8.270 nan 0.000 0.420 84 S N -0.599 115.099 115.700 -0.003 0.000 2.351 84 S HA -0.144 4.327 4.470 0.002 0.000 0.220 84 S C 2.056 176.659 174.600 0.005 0.000 1.035 84 S CA 1.694 59.893 58.200 -0.001 0.000 1.031 84 S CB -0.512 62.684 63.200 -0.005 0.000 0.928 84 S HN 0.339 nan 8.310 nan 0.000 0.433 85 V N 2.523 122.442 119.914 0.009 0.000 2.324 85 V HA -0.215 3.906 4.120 0.002 0.000 0.250 85 V C 2.627 178.735 176.094 0.024 0.000 1.060 85 V CA 2.063 64.373 62.300 0.018 0.000 1.042 85 V CB -0.647 31.196 31.823 0.032 0.000 0.650 85 V HN 0.545 nan 8.190 nan 0.000 0.450 86 M N 0.055 119.675 119.600 0.033 0.000 2.288 86 M HA 0.037 4.518 4.480 0.002 0.000 0.266 86 M C 2.356 178.671 176.300 0.024 0.000 1.072 86 M CA 1.638 56.962 55.300 0.041 0.000 1.132 86 M CB -1.641 30.992 32.600 0.055 0.000 1.386 86 M HN 0.450 nan 8.290 nan 0.000 0.432 87 G N 0.852 109.661 108.800 0.016 0.000 2.442 87 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 87 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 87 G C 1.755 176.658 174.900 0.005 0.000 1.141 87 G CA 1.367 46.472 45.100 0.009 0.000 0.763 87 G HN 0.491 nan 8.290 nan 0.000 0.554 88 K N -0.386 120.016 120.400 0.003 0.000 2.021 88 K HA -0.027 4.294 4.320 0.002 0.000 0.205 88 K C 2.193 178.788 176.600 -0.009 0.000 1.047 88 K CA 1.404 57.689 56.287 -0.004 0.000 0.943 88 K CB -0.396 32.100 32.500 -0.007 0.000 0.725 88 K HN 0.258 nan 8.250 nan 0.000 0.439 89 c N 1.312 119.906 118.600 -0.009 0.000 2.539 89 c HA 0.313 4.884 4.570 0.002 0.000 0.271 89 c C 0.592 174.674 174.090 -0.014 0.000 1.412 89 c CA -0.493 55.822 56.329 -0.023 0.000 1.729 89 c CB -1.163 41.325 42.510 -0.037 0.000 1.739 89 c HN 0.325 nan 8.230 nan 0.000 0.570 90 L N 1.602 122.827 121.223 0.003 0.000 2.354 90 L HA 0.480 4.821 4.340 0.002 0.000 0.269 90 L C -2.122 174.753 176.870 0.008 0.000 1.005 90 L CA -1.527 53.320 54.840 0.011 0.000 0.819 90 L CB 1.577 43.653 42.059 0.028 0.000 1.311 90 L HN -0.099 nan 8.230 nan 0.000 0.423 91 P HA 0.152 nan 4.420 nan 0.000 0.274 91 P C -0.552 176.751 177.300 0.005 0.000 1.237 91 P CA -0.394 62.713 63.100 0.012 0.000 0.793 91 P CB 0.651 32.358 31.700 0.012 0.000 0.977 92 T N -1.407 113.154 114.554 0.011 0.000 2.860 92 T HA 0.462 4.813 4.350 0.002 0.000 0.299 92 T C 0.246 174.945 174.700 -0.002 0.000 1.045 92 T CA -0.433 61.668 62.100 0.002 0.000 1.071 92 T CB -0.044 68.834 68.868 0.017 0.000 0.985 92 T HN 0.606 nan 8.240 nan 0.000 0.537 93 S N -0.086 115.608 115.700 -0.011 0.000 2.556 93 S HA 0.907 5.378 4.470 0.002 0.000 0.271 93 S C -0.264 174.331 174.600 -0.009 0.000 1.135 93 S CA -0.373 57.821 58.200 -0.009 0.000 0.858 93 S CB 1.650 64.844 63.200 -0.010 0.000 1.114 93 S HN 1.933 nan 8.310 nan 0.000 0.468 94 G N 0.476 109.271 108.800 -0.008 0.000 2.336 94 G HA2 0.392 4.353 3.960 0.002 0.000 0.300 94 G HA3 0.392 4.353 3.960 0.002 0.000 0.300 94 G C 0.251 175.141 174.900 -0.016 0.000 1.375 94 G CA 0.058 45.154 45.100 -0.007 0.000 0.885 94 G HN 1.590 nan 8.290 nan 0.000 0.599 95 S N -0.997 114.692 115.700 -0.019 0.000 2.414 95 S HA 0.264 4.735 4.470 0.002 0.000 0.227 95 S C 0.664 175.240 174.600 -0.039 0.000 1.022 95 S CA 1.985 60.169 58.200 -0.026 0.000 0.958 95 S CB -0.211 62.973 63.200 -0.027 0.000 0.797 95 S HN 1.350 nan 8.310 nan 0.000 0.493 96 D N -0.624 119.746 120.400 -0.051 0.000 2.664 96 D HA 0.339 4.980 4.640 0.002 0.000 0.292 96 D C 0.040 176.275 176.300 -0.107 0.000 1.214 96 D CA -0.855 53.097 54.000 -0.079 0.000 0.932 96 D CB -0.101 40.649 40.800 -0.083 0.000 1.420 96 D HN -0.162 nan 8.370 nan 0.000 0.471 97 N N -0.534 118.052 118.700 -0.191 0.000 2.166 97 N HA -0.075 4.666 4.740 0.002 0.000 0.186 97 N C 1.566 176.951 175.510 -0.207 0.000 1.019 97 N CA 1.158 54.034 53.050 -0.290 0.000 0.856 97 N CB -0.595 37.468 38.487 -0.707 0.000 0.993 97 N HN 0.480 nan 8.380 nan 0.000 0.426 98 c N 0.401 118.894 118.600 -0.178 0.000 2.489 98 c HA 0.015 4.586 4.570 0.002 0.000 0.279 98 c C 2.429 176.516 174.090 -0.005 0.000 1.266 98 c CA 0.162 56.443 56.329 -0.080 0.000 1.707 98 c CB -1.430 41.024 42.510 -0.093 0.000 2.059 98 c HN 0.512 nan 8.230 nan 0.000 0.481 99 N N 0.729 119.417 118.700 -0.020 0.000 2.137 99 N HA -0.156 4.585 4.740 0.002 0.000 0.190 99 N C 1.718 177.260 175.510 0.054 0.000 1.017 99 N CA 1.274 54.342 53.050 0.029 0.000 0.859 99 N CB -0.145 38.337 38.487 -0.009 0.000 1.002 99 N HN 0.539 nan 8.380 nan 0.000 0.428 100 K N 0.083 120.488 120.400 0.008 0.000 2.063 100 K HA -0.111 4.210 4.320 0.002 0.000 0.208 100 K C 1.486 178.084 176.600 -0.004 0.000 1.048 100 K CA 0.925 57.213 56.287 0.002 0.000 0.928 100 K CB -0.032 32.468 32.500 0.001 0.000 0.713 100 K HN 0.159 nan 8.250 nan 0.000 0.442 101 I N 0.076 120.664 120.570 0.029 0.000 2.353 101 I HA -0.230 3.941 4.170 0.002 0.000 0.248 101 I C 2.201 178.257 176.117 -0.101 0.000 1.119 101 I CA 1.204 62.511 61.300 0.012 0.000 1.417 101 I CB -1.121 36.960 38.000 0.134 0.000 1.078 101 I HN 0.150 nan 8.210 nan 0.000 0.421 102 Y N 2.415 122.639 120.300 -0.126 0.000 2.145 102 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 102 Y C 2.310 178.091 175.900 -0.198 0.000 1.145 102 Y CA 2.120 60.128 58.100 -0.154 0.000 1.148 102 Y CB -0.658 37.748 38.460 -0.090 0.000 0.981 102 Y HN 0.285 nan 8.280 nan 0.000 0.507 103 N N -0.139 118.476 118.700 -0.142 0.000 2.104 103 N HA -0.215 4.526 4.740 0.002 0.000 0.190 103 N C 1.710 177.030 175.510 -0.316 0.000 1.024 103 N CA 1.159 54.081 53.050 -0.213 0.000 0.853 103 N CB -0.328 38.123 38.487 -0.060 0.000 1.008 103 N HN 0.328 nan 8.380 nan 0.000 0.424 104 L N 1.367 122.400 121.223 -0.317 0.000 2.017 104 L HA -0.042 4.299 4.340 0.002 0.000 0.208 104 L C 2.220 178.687 176.870 -0.673 0.000 1.073 104 L CA 1.497 56.108 54.840 -0.383 0.000 0.745 104 L CB -0.869 41.006 42.059 -0.308 0.000 0.894 104 L HN 0.095 nan 8.230 nan 0.000 0.432 105 A N -0.363 121.833 122.820 -1.039 0.000 1.873 105 A HA -0.226 4.095 4.320 0.002 0.000 0.218 105 A C 2.272 179.399 177.584 -0.761 0.000 1.193 105 A CA 2.021 53.194 52.037 -1.439 0.000 0.629 105 A CB -0.616 17.583 19.000 -1.336 0.000 0.826 105 A HN 0.438 nan 8.150 nan 0.000 0.447 106 K N -0.564 119.433 120.400 -0.672 0.000 2.057 106 K HA -0.146 4.175 4.320 0.002 0.000 0.207 106 K C 2.160 178.581 176.600 -0.299 0.000 1.049 106 K CA 1.262 57.259 56.287 -0.484 0.000 0.931 106 K CB -1.371 30.762 32.500 -0.611 0.000 0.714 106 K HN 0.611 nan 8.250 nan 0.000 0.440 107 c N 0.958 119.387 118.600 -0.286 0.000 2.432 107 c HA -0.091 4.480 4.570 0.002 0.000 0.277 107 c C 2.723 176.741 174.090 -0.120 0.000 1.249 107 c CA 0.712 56.938 56.329 -0.171 0.000 1.725 107 c CB -0.752 41.669 42.510 -0.149 0.000 2.028 107 c HN 0.232 nan 8.230 nan 0.000 0.477 108 V N 0.543 120.373 119.914 -0.139 0.000 2.343 108 V HA -0.245 3.876 4.120 0.002 0.000 0.247 108 V C 2.558 178.659 176.094 0.012 0.000 1.051 108 V CA 2.196 64.485 62.300 -0.018 0.000 1.036 108 V CB -0.867 31.013 31.823 0.095 0.000 0.654 108 V HN 0.613 nan 8.190 nan 0.000 0.451 109 Q N -0.514 119.267 119.800 -0.033 0.000 2.297 109 Q HA -0.211 4.130 4.340 0.002 0.000 0.204 109 Q C 2.275 178.277 176.000 0.004 0.000 0.962 109 Q CA 1.184 56.997 55.803 0.017 0.000 0.879 109 Q CB -0.081 28.653 28.738 -0.007 0.000 0.947 109 Q HN 0.759 nan 8.270 nan 0.000 0.462 110 E N 0.432 120.615 120.200 -0.028 0.000 2.110 110 E HA -0.168 4.183 4.350 0.002 0.000 0.193 110 E C 1.365 177.965 176.600 0.001 0.000 0.988 110 E CA 1.614 58.003 56.400 -0.019 0.000 0.804 110 E CB 0.235 29.914 29.700 -0.035 0.000 0.745 110 E HN 0.291 nan 8.360 nan 0.000 0.458 111 S N -1.012 114.692 115.700 0.007 0.000 2.524 111 S HA 0.412 4.883 4.470 0.002 0.000 0.222 111 S C 0.653 175.270 174.600 0.029 0.000 1.040 111 S CA -0.010 58.199 58.200 0.014 0.000 0.915 111 S CB 1.450 64.654 63.200 0.007 0.000 0.831 111 S HN 0.291 nan 8.310 nan 0.000 0.492 112 A N 2.310 125.159 122.820 0.048 0.000 3.300 112 A HA 0.571 4.892 4.320 0.002 0.000 0.300 112 A C -2.370 175.288 177.584 0.124 0.000 1.099 112 A CA -0.950 51.130 52.037 0.070 0.000 0.846 112 A CB 0.660 19.695 19.000 0.059 0.000 1.255 112 A HN 0.156 nan 8.150 nan 0.000 0.519 113 P HA -0.065 nan 4.420 nan 0.000 0.233 113 P C 0.301 177.735 177.300 0.222 0.000 1.167 113 P CA 1.090 64.283 63.100 0.154 0.000 0.770 113 P CB 0.248 32.013 31.700 0.108 0.000 0.837 114 D N -0.868 119.672 120.400 0.234 0.000 2.367 114 D HA -0.015 4.626 4.640 0.002 0.000 0.207 114 D C 1.647 178.245 176.300 0.497 0.000 1.034 114 D CA 0.158 54.361 54.000 0.339 0.000 0.861 114 D CB -0.723 40.264 40.800 0.311 0.000 0.943 114 D HN 0.020 nan 8.370 nan 0.000 0.515 115 V N -0.057 120.071 119.914 0.357 0.000 2.407 115 V HA -0.061 4.060 4.120 0.002 0.000 0.245 115 V C 0.949 177.350 176.094 0.511 0.000 1.041 115 V CA 0.429 62.940 62.300 0.352 0.000 1.040 115 V CB -0.389 31.533 31.823 0.165 0.000 0.671 115 V HN 0.358 nan 8.190 nan 0.000 0.455 116 W N 3.273 124.737 121.300 0.273 0.000 2.497 116 W HA 0.330 4.991 4.660 0.002 0.000 0.354 116 W C -0.761 175.887 176.519 0.215 0.000 1.111 116 W CA -0.910 56.547 57.345 0.187 0.000 1.510 116 W CB 0.553 30.054 29.460 0.069 0.000 1.466 116 W HN 0.262 nan 8.180 nan 0.000 0.409 117 F N 4.486 124.302 119.950 -0.223 0.000 2.470 117 F HA 0.763 5.291 4.527 0.001 0.000 0.329 117 F C -1.363 174.283 175.800 -0.257 0.000 1.072 117 F CA -1.234 56.674 58.000 -0.153 0.000 0.989 117 F CB 0.761 39.618 39.000 -0.238 0.000 1.193 117 F HN -0.165 nan 8.300 nan 0.000 0.481 118 V N 4.644 124.482 119.914 -0.126 0.000 2.789 118 V HA 0.644 4.765 4.120 0.002 0.000 0.311 118 V C -0.005 176.134 176.094 0.074 0.000 1.073 118 V CA -0.725 61.487 62.300 -0.146 0.000 0.921 118 V CB 1.548 33.411 31.823 0.067 0.000 1.009 118 V HN 0.974 nan 8.190 nan 0.000 0.426 119 I N 0.000 120.615 120.570 0.074 0.000 2.984 119 I HA 0.000 4.171 4.170 0.002 0.000 0.288 119 I CA 0.000 61.397 61.300 0.162 0.000 1.566 119 I CB 0.000 38.060 38.000 0.101 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494