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 2j0n_1_A DATA FIRST_RESID 144 DATA SEQUENCE DINEQYLKVY EHAVSSYTQM YQDFSAVLSS LAGWISPGGN DGNSVKLQVN DATA SEQUENCE SLKKALEELK EKYKDKPLYP ANNTVSQEQA NKWLTELGGT IGKVSQKNGG DATA SEQUENCE YVVSINMTPI DNMLKSLDNL GGNGEVVLDN AKYQAWNAGF SAEDETMKNN DATA SEQUENCE LQTLVQKYSN ANSIFDNLVK V 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 144 D HA 0.000 nan 4.640 nan 0.000 0.175 144 D C 0.000 176.163 176.300 -0.228 0.000 2.045 144 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 144 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 145 I N 0.946 121.404 120.570 -0.186 0.000 2.656 145 I HA 0.470 4.632 4.170 -0.013 0.000 0.292 145 I C -1.478 174.649 176.117 0.016 0.000 1.144 145 I CA -0.440 60.674 61.300 -0.310 0.000 1.038 145 I CB 1.785 39.608 38.000 -0.295 0.000 1.244 145 I HN 0.201 nan 8.210 nan 0.000 0.420 146 N N 4.388 123.159 118.700 0.118 0.000 2.531 146 N HA 0.246 4.979 4.740 -0.013 0.000 0.290 146 N C 0.053 175.657 175.510 0.157 0.000 1.257 146 N CA -0.618 52.553 53.050 0.201 0.000 0.863 146 N CB 2.147 40.752 38.487 0.196 0.000 1.320 146 N HN 0.708 nan 8.380 nan 0.000 0.538 147 E N 0.185 120.454 120.200 0.115 0.000 2.418 147 E HA -0.117 4.226 4.350 -0.013 0.000 0.197 147 E C 0.213 176.810 176.600 -0.006 0.000 1.026 147 E CA 1.153 57.497 56.400 -0.093 0.000 0.862 147 E CB 0.357 30.101 29.700 0.072 0.000 0.799 147 E HN 0.408 nan 8.360 nan 0.000 0.518 148 Q N -1.792 118.075 119.800 0.112 0.000 2.281 148 Q HA 0.028 4.360 4.340 -0.013 0.000 0.215 148 Q C 1.033 177.171 176.000 0.231 0.000 0.867 148 Q CA 0.029 55.913 55.803 0.135 0.000 0.940 148 Q CB 0.174 28.992 28.738 0.134 0.000 1.111 148 Q HN 0.317 nan 8.270 nan 0.000 0.513 149 Y N -0.179 120.224 120.300 0.171 0.000 2.397 149 Y HA 0.084 4.628 4.550 -0.010 0.000 0.292 149 Y C 1.251 177.351 175.900 0.334 0.000 1.115 149 Y CA 0.817 59.117 58.100 0.334 0.000 1.208 149 Y CB 0.297 38.943 38.460 0.309 0.000 1.046 149 Y HN 0.008 nan 8.280 nan 0.000 0.552 150 L N 0.347 121.757 121.223 0.311 0.000 2.109 150 L HA -0.156 4.177 4.340 -0.013 0.000 0.207 150 L C 2.483 179.421 176.870 0.112 0.000 1.086 150 L CA 1.329 56.304 54.840 0.225 0.000 0.760 150 L CB -0.553 41.547 42.059 0.069 0.000 0.910 150 L HN 0.148 nan 8.230 nan 0.000 0.437 151 K N 0.065 120.494 120.400 0.048 0.000 2.103 151 K HA -0.174 4.138 4.320 -0.013 0.000 0.207 151 K C 2.039 178.600 176.600 -0.065 0.000 1.048 151 K CA 1.233 57.519 56.287 -0.002 0.000 0.930 151 K CB -0.006 32.492 32.500 -0.004 0.000 0.716 151 K HN 0.094 nan 8.250 nan 0.000 0.444 152 V N 0.170 120.002 119.914 -0.136 0.000 2.358 152 V HA -0.240 3.873 4.120 -0.013 0.000 0.246 152 V C 1.804 177.657 176.094 -0.401 0.000 1.047 152 V CA 1.614 63.697 62.300 -0.363 0.000 1.035 152 V CB -0.430 30.884 31.823 -0.849 0.000 0.658 152 V HN 0.304 nan 8.190 nan 0.000 0.452 153 Y N 0.041 120.116 120.300 -0.375 0.000 2.242 153 Y HA -0.163 4.380 4.550 -0.011 0.000 0.291 153 Y C 2.730 178.240 175.900 -0.649 0.000 1.137 153 Y CA 1.810 59.670 58.100 -0.401 0.000 1.181 153 Y CB 0.007 38.315 38.460 -0.254 0.000 0.989 153 Y HN 0.224 nan 8.280 nan 0.000 0.527 154 E N -0.105 119.772 120.200 -0.538 0.000 2.072 154 E HA -0.287 4.055 4.350 -0.013 0.000 0.191 154 E C 1.832 178.273 176.600 -0.265 0.000 0.985 154 E CA 1.628 57.645 56.400 -0.639 0.000 0.801 154 E CB -0.303 29.276 29.700 -0.202 0.000 0.750 154 E HN 0.625 nan 8.360 nan 0.000 0.452 155 H N 0.065 118.999 119.070 -0.227 0.000 2.395 155 H HA 0.101 4.649 4.556 -0.013 0.000 0.299 155 H C 1.801 177.053 175.328 -0.128 0.000 1.070 155 H CA 1.977 57.939 56.048 -0.143 0.000 1.356 155 H CB -0.092 29.596 29.762 -0.124 0.000 1.401 155 H HN 0.210 nan 8.280 nan 0.000 0.524 156 A N -0.004 122.677 122.820 -0.233 0.000 1.873 156 A HA -0.097 4.215 4.320 -0.013 0.000 0.215 156 A C 2.663 180.147 177.584 -0.165 0.000 1.186 156 A CA 1.534 53.437 52.037 -0.222 0.000 0.616 156 A CB -1.013 17.839 19.000 -0.247 0.000 0.823 156 A HN 0.330 nan 8.150 nan 0.000 0.442 157 V N 0.043 119.849 119.914 -0.180 0.000 2.255 157 V HA -0.254 3.858 4.120 -0.013 0.000 0.247 157 V C 2.966 179.030 176.094 -0.049 0.000 1.051 157 V CA 2.538 64.779 62.300 -0.098 0.000 1.018 157 V CB -0.689 31.044 31.823 -0.149 0.000 0.641 157 V HN 0.752 nan 8.190 nan 0.000 0.445 158 S N -0.839 114.797 115.700 -0.106 0.000 2.370 158 S HA -0.219 4.243 4.470 -0.013 0.000 0.226 158 S C 2.163 176.723 174.600 -0.066 0.000 1.033 158 S CA 2.267 60.428 58.200 -0.065 0.000 1.011 158 S CB -0.337 62.822 63.200 -0.068 0.000 0.852 158 S HN 0.583 nan 8.310 nan 0.000 0.457 159 S N -0.298 115.303 115.700 -0.165 0.000 2.355 159 S HA -0.018 4.444 4.470 -0.013 0.000 0.222 159 S C 1.550 176.132 174.600 -0.031 0.000 1.031 159 S CA 1.305 59.446 58.200 -0.098 0.000 0.993 159 S CB -0.680 62.398 63.200 -0.204 0.000 0.859 159 S HN 0.720 nan 8.310 nan 0.000 0.453 160 Y N 2.298 122.524 120.300 -0.122 0.000 2.181 160 Y HA -0.178 4.365 4.550 -0.012 0.000 0.288 160 Y C 2.708 178.569 175.900 -0.064 0.000 1.146 160 Y CA 1.713 59.744 58.100 -0.116 0.000 1.164 160 Y CB -0.693 37.708 38.460 -0.098 0.000 0.982 160 Y HN 0.194 nan 8.280 nan 0.000 0.515 161 T N 0.057 114.698 114.554 0.144 0.000 2.652 161 T HA -0.282 4.060 4.350 -0.013 0.000 0.267 161 T C 1.729 176.474 174.700 0.076 0.000 1.039 161 T CA 1.978 64.158 62.100 0.134 0.000 1.153 161 T CB -0.299 68.632 68.868 0.106 0.000 0.863 161 T HN 0.427 nan 8.240 nan 0.000 0.428 162 Q N -0.099 119.725 119.800 0.040 0.000 2.084 162 Q HA -0.037 4.295 4.340 -0.013 0.000 0.202 162 Q C 2.420 178.400 176.000 -0.032 0.000 0.978 162 Q CA 1.150 56.996 55.803 0.071 0.000 0.844 162 Q CB -0.223 28.615 28.738 0.167 0.000 0.898 162 Q HN 0.369 nan 8.270 nan 0.000 0.426 163 M N -0.532 118.838 119.600 -0.384 0.000 2.117 163 M HA -0.205 4.268 4.480 -0.013 0.000 0.262 163 M C 1.754 177.845 176.300 -0.348 0.000 1.065 163 M CA 1.688 56.457 55.300 -0.885 0.000 1.114 163 M CB -0.399 31.413 32.600 -1.313 0.000 1.361 163 M HN 0.266 nan 8.290 nan 0.000 0.408 164 Y N 1.189 121.305 120.300 -0.306 0.000 2.352 164 Y HA -0.177 4.366 4.550 -0.012 0.000 0.292 164 Y C 2.327 178.254 175.900 0.044 0.000 1.136 164 Y CA 1.729 59.773 58.100 -0.094 0.000 1.227 164 Y CB -0.291 38.145 38.460 -0.040 0.000 0.991 164 Y HN 0.412 nan 8.280 nan 0.000 0.545 165 Q N -0.411 119.376 119.800 -0.022 0.000 2.079 165 Q HA -0.190 4.142 4.340 -0.013 0.000 0.200 165 Q C 1.630 177.586 176.000 -0.074 0.000 0.974 165 Q CA 1.554 57.336 55.803 -0.035 0.000 0.840 165 Q CB -0.062 28.697 28.738 0.034 0.000 0.898 165 Q HN 0.430 nan 8.270 nan 0.000 0.430 166 D N -0.121 120.265 120.400 -0.024 0.000 2.178 166 D HA -0.137 4.495 4.640 -0.013 0.000 0.202 166 D C 1.433 177.712 176.300 -0.035 0.000 0.974 166 D CA 0.724 54.733 54.000 0.015 0.000 0.841 166 D CB -0.149 40.735 40.800 0.141 0.000 0.953 166 D HN 0.172 nan 8.370 nan 0.000 0.478 167 F N 1.399 121.220 119.950 -0.215 0.000 2.186 167 F HA -0.143 4.376 4.527 -0.013 0.000 0.299 167 F C 2.242 177.894 175.800 -0.247 0.000 1.090 167 F CA 0.984 58.845 58.000 -0.231 0.000 1.307 167 F CB 0.088 38.882 39.000 -0.343 0.000 1.019 167 F HN -0.193 nan 8.300 nan 0.000 0.489 168 S N 0.483 115.890 115.700 -0.489 0.000 2.442 168 S HA -0.105 4.357 4.470 -0.013 0.000 0.236 168 S C 2.168 176.582 174.600 -0.310 0.000 1.007 168 S CA 0.799 58.741 58.200 -0.431 0.000 0.965 168 S CB -0.577 62.454 63.200 -0.283 0.000 0.773 168 S HN 0.524 nan 8.310 nan 0.000 0.504 169 A N 0.943 123.623 122.820 -0.234 0.000 2.014 169 A HA 0.059 4.372 4.320 -0.013 0.000 0.218 169 A C 2.207 179.679 177.584 -0.187 0.000 1.163 169 A CA 0.865 52.807 52.037 -0.158 0.000 0.652 169 A CB -0.517 18.435 19.000 -0.081 0.000 0.808 169 A HN 0.358 nan 8.150 nan 0.000 0.449 170 V N 0.074 119.839 119.914 -0.250 0.000 2.379 170 V HA -0.210 3.903 4.120 -0.013 0.000 0.245 170 V C 2.484 178.422 176.094 -0.259 0.000 1.044 170 V CA 1.661 63.850 62.300 -0.185 0.000 1.036 170 V CB -0.765 30.960 31.823 -0.163 0.000 0.664 170 V HN 0.569 nan 8.190 nan 0.000 0.453 171 L N -0.027 120.950 121.223 -0.411 0.000 2.127 171 L HA -0.185 4.148 4.340 -0.013 0.000 0.211 171 L C 2.582 179.328 176.870 -0.206 0.000 1.089 171 L CA 1.557 56.243 54.840 -0.257 0.000 0.757 171 L CB -0.566 41.345 42.059 -0.248 0.000 0.899 171 L HN 0.316 nan 8.230 nan 0.000 0.434 172 S N -1.068 114.497 115.700 -0.224 0.000 2.423 172 S HA -0.124 4.339 4.470 -0.013 0.000 0.231 172 S C 2.058 176.482 174.600 -0.293 0.000 1.014 172 S CA 1.269 59.347 58.200 -0.204 0.000 0.965 172 S CB 0.023 63.122 63.200 -0.167 0.000 0.785 172 S HN 0.364 nan 8.310 nan 0.000 0.495 173 S N 0.908 116.341 115.700 -0.444 0.000 2.503 173 S HA 0.195 4.657 4.470 -0.013 0.000 0.217 173 S C 1.536 175.543 174.600 -0.987 0.000 0.999 173 S CA -0.134 57.569 58.200 -0.828 0.000 0.914 173 S CB -0.067 62.395 63.200 -1.231 0.000 0.782 173 S HN 0.290 nan 8.310 nan 0.000 0.520 174 L N 2.784 123.703 121.223 -0.507 0.000 1.990 174 L HA -0.097 4.235 4.340 -0.013 0.000 0.213 174 L C 2.378 179.187 176.870 -0.103 0.000 1.072 174 L CA 2.135 56.870 54.840 -0.175 0.000 0.755 174 L CB -1.051 41.003 42.059 -0.007 0.000 0.889 174 L HN 0.286 nan 8.230 nan 0.000 0.432 175 A N -0.858 121.894 122.820 -0.114 0.000 2.024 175 A HA -0.096 4.217 4.320 -0.013 0.000 0.220 175 A C 2.243 179.779 177.584 -0.080 0.000 1.164 175 A CA 1.473 53.482 52.037 -0.048 0.000 0.643 175 A CB -1.457 17.515 19.000 -0.046 0.000 0.806 175 A HN 0.561 nan 8.150 nan 0.000 0.451 176 G N -2.659 106.012 108.800 -0.215 0.000 2.598 176 G HA2 -0.087 3.866 3.960 -0.013 0.000 0.215 176 G HA3 -0.087 3.866 3.960 -0.013 0.000 0.215 176 G C 0.918 175.764 174.900 -0.090 0.000 1.131 176 G CA 0.460 45.435 45.100 -0.209 0.000 0.785 176 G HN 0.597 nan 8.290 nan 0.000 0.539 177 W N 0.414 121.701 121.300 -0.022 0.000 3.220 177 W HA 0.521 5.173 4.660 -0.013 0.000 0.328 177 W C 0.245 176.735 176.519 -0.049 0.000 1.205 177 W CA -1.142 56.180 57.345 -0.038 0.000 1.773 177 W CB -0.020 29.413 29.460 -0.044 0.000 1.086 177 W HN -0.047 nan 8.180 nan 0.000 0.622 178 I N 1.339 121.994 120.570 0.143 0.000 2.441 178 I HA 0.340 4.502 4.170 -0.013 0.000 0.295 178 I C 0.355 176.491 176.117 0.031 0.000 0.994 178 I CA -0.406 60.943 61.300 0.080 0.000 1.144 178 I CB 1.845 39.913 38.000 0.113 0.000 1.314 178 I HN -0.294 nan 8.210 nan 0.000 0.445 179 S N 5.246 120.946 115.700 -0.000 0.000 2.588 179 S HA 0.584 5.046 4.470 -0.013 0.000 0.269 179 S C -3.097 171.480 174.600 -0.039 0.000 1.157 179 S CA -1.446 56.744 58.200 -0.016 0.000 0.824 179 S CB 1.898 65.098 63.200 -0.000 0.000 1.126 179 S HN 0.162 nan 8.310 nan 0.000 0.464 180 P HA 0.288 nan 4.420 nan 0.000 0.265 180 P C 0.449 177.727 177.300 -0.036 0.000 1.193 180 P CA 0.432 63.506 63.100 -0.044 0.000 0.765 180 P CB 0.517 32.196 31.700 -0.034 0.000 0.823 181 G N 1.778 110.554 108.800 -0.040 0.000 2.727 181 G HA2 0.476 4.428 3.960 -0.013 0.000 0.212 181 G HA3 0.476 4.428 3.960 -0.013 0.000 0.212 181 G C 0.827 175.712 174.900 -0.025 0.000 2.076 181 G CA 0.433 45.514 45.100 -0.032 0.000 0.744 181 G HN 0.717 nan 8.290 nan 0.000 0.775 182 G N 1.403 110.189 108.800 -0.023 0.000 2.672 182 G HA2 -0.359 3.593 3.960 -0.013 0.000 0.332 182 G HA3 -0.359 3.593 3.960 -0.013 0.000 0.332 182 G C 0.520 175.411 174.900 -0.015 0.000 1.213 182 G CA 0.774 45.864 45.100 -0.017 0.000 0.980 182 G HN 1.433 nan 8.290 nan 0.000 0.548 183 N N 1.982 120.673 118.700 -0.014 0.000 2.500 183 N HA 0.448 5.181 4.740 -0.013 0.000 0.236 183 N C 0.067 175.570 175.510 -0.011 0.000 1.022 183 N CA 0.703 53.744 53.050 -0.014 0.000 0.935 183 N CB 1.786 40.266 38.487 -0.013 0.000 1.147 183 N HN 0.857 nan 8.380 nan 0.000 0.512 184 D N 2.054 122.448 120.400 -0.011 0.000 2.435 184 D HA 0.114 4.747 4.640 -0.013 0.000 0.159 184 D C 0.538 176.833 176.300 -0.009 0.000 1.452 184 D CA 0.050 54.045 54.000 -0.009 0.000 1.417 184 D CB -0.201 40.595 40.800 -0.007 0.000 2.058 184 D HN 0.411 nan 8.370 nan 0.000 0.311 185 G N -0.650 108.144 108.800 -0.009 0.000 2.938 185 G HA2 0.370 4.322 3.960 -0.013 0.000 0.258 185 G HA3 0.370 4.322 3.960 -0.013 0.000 0.258 185 G C -0.740 174.153 174.900 -0.012 0.000 1.356 185 G CA -0.683 44.413 45.100 -0.008 0.000 1.052 185 G HN 0.154 nan 8.290 nan 0.000 0.550 186 N N 0.866 119.560 118.700 -0.010 0.000 2.434 186 N HA 0.317 5.049 4.740 -0.013 0.000 0.273 186 N C -0.151 175.347 175.510 -0.020 0.000 1.210 186 N CA 0.119 53.160 53.050 -0.016 0.000 0.992 186 N CB 0.099 38.580 38.487 -0.010 0.000 1.355 186 N HN 0.648 nan 8.380 nan 0.000 0.495 187 S N 0.187 115.866 115.700 -0.035 0.000 2.625 187 S HA 0.750 5.213 4.470 -0.013 0.000 0.271 187 S C -0.639 173.918 174.600 -0.072 0.000 1.161 187 S CA -0.843 57.333 58.200 -0.041 0.000 0.820 187 S CB 1.187 64.374 63.200 -0.020 0.000 1.137 187 S HN 0.115 nan 8.310 nan 0.000 0.470 188 V N -1.441 118.425 119.914 -0.081 0.000 3.040 188 V HA 0.839 4.951 4.120 -0.013 0.000 0.312 188 V C -0.788 175.273 176.094 -0.055 0.000 1.115 188 V CA -1.005 61.236 62.300 -0.099 0.000 0.998 188 V CB 1.492 33.191 31.823 -0.207 0.000 1.042 188 V HN 1.158 nan 8.190 nan 0.000 0.433 189 K N 1.577 121.948 120.400 -0.049 0.000 2.164 189 K HA 0.796 5.108 4.320 -0.013 0.000 0.258 189 K C -1.510 175.059 176.600 -0.050 0.000 0.951 189 K CA -0.750 55.509 56.287 -0.046 0.000 0.844 189 K CB 1.787 34.268 32.500 -0.033 0.000 1.099 189 K HN 0.801 nan 8.250 nan 0.000 0.435 190 L N 3.234 124.402 121.223 -0.092 0.000 2.381 190 L HA 0.341 4.673 4.340 -0.013 0.000 0.274 190 L C -1.084 175.704 176.870 -0.138 0.000 0.988 190 L CA -0.212 54.545 54.840 -0.138 0.000 0.824 190 L CB 1.989 43.855 42.059 -0.320 0.000 1.263 190 L HN 0.574 nan 8.230 nan 0.000 0.410 191 Q N 4.484 124.223 119.800 -0.101 0.000 3.026 191 Q HA 0.123 4.455 4.340 -0.013 0.000 0.258 191 Q C 1.290 177.111 176.000 -0.298 0.000 1.388 191 Q CA 0.029 55.724 55.803 -0.180 0.000 1.000 191 Q CB 0.510 29.132 28.738 -0.193 0.000 1.634 191 Q HN 0.716 nan 8.270 nan 0.000 0.571 192 V N 1.510 121.281 119.914 -0.238 0.000 2.324 192 V HA -0.376 3.736 4.120 -0.013 0.000 0.250 192 V C 2.206 178.156 176.094 -0.241 0.000 1.060 192 V CA 2.289 64.450 62.300 -0.230 0.000 1.042 192 V CB -0.477 31.241 31.823 -0.174 0.000 0.650 192 V HN 0.699 nan 8.190 nan 0.000 0.450 193 N N 0.451 119.015 118.700 -0.227 0.000 2.069 193 N HA -0.194 4.538 4.740 -0.013 0.000 0.191 193 N C 1.842 177.165 175.510 -0.312 0.000 1.031 193 N CA 2.080 55.004 53.050 -0.211 0.000 0.852 193 N CB -0.670 37.720 38.487 -0.163 0.000 1.018 193 N HN 0.466 nan 8.380 nan 0.000 0.423 194 S N 1.186 116.583 115.700 -0.504 0.000 2.368 194 S HA -0.052 4.410 4.470 -0.013 0.000 0.225 194 S C 1.988 175.970 174.600 -1.030 0.000 1.030 194 S CA 0.712 58.441 58.200 -0.784 0.000 0.999 194 S CB -0.389 62.088 63.200 -1.206 0.000 0.844 194 S HN 0.264 nan 8.310 nan 0.000 0.459 195 L N 1.913 122.498 121.223 -1.063 0.000 2.056 195 L HA 0.043 4.375 4.340 -0.013 0.000 0.207 195 L C 1.990 178.753 176.870 -0.179 0.000 1.078 195 L CA 1.795 56.275 54.840 -0.600 0.000 0.749 195 L CB -0.566 41.365 42.059 -0.213 0.000 0.901 195 L HN 0.082 nan 8.230 nan 0.000 0.433 196 K N -0.402 119.905 120.400 -0.155 0.000 2.063 196 K HA -0.254 4.058 4.320 -0.013 0.000 0.208 196 K C 2.235 178.811 176.600 -0.040 0.000 1.048 196 K CA 1.812 58.072 56.287 -0.045 0.000 0.928 196 K CB -0.128 32.337 32.500 -0.057 0.000 0.713 196 K HN 0.317 nan 8.250 nan 0.000 0.442 197 K N 0.516 120.854 120.400 -0.102 0.000 2.026 197 K HA -0.131 4.181 4.320 -0.013 0.000 0.208 197 K C 2.004 178.600 176.600 -0.006 0.000 1.048 197 K CA 1.305 57.556 56.287 -0.060 0.000 0.929 197 K CB -0.104 32.341 32.500 -0.091 0.000 0.713 197 K HN 0.115 nan 8.250 nan 0.000 0.439 198 A N 1.036 123.854 122.820 -0.004 0.000 1.933 198 A HA -0.101 4.211 4.320 -0.013 0.000 0.218 198 A C 2.065 179.728 177.584 0.133 0.000 1.175 198 A CA 1.217 53.318 52.037 0.107 0.000 0.628 198 A CB -0.473 18.674 19.000 0.245 0.000 0.814 198 A HN 0.320 nan 8.150 nan 0.000 0.444 199 L N -1.238 120.066 121.223 0.134 0.000 2.095 199 L HA -0.118 4.214 4.340 -0.013 0.000 0.204 199 L C 2.535 179.473 176.870 0.112 0.000 1.080 199 L CA 1.278 56.217 54.840 0.165 0.000 0.759 199 L CB -0.533 41.643 42.059 0.195 0.000 0.914 199 L HN 0.421 nan 8.230 nan 0.000 0.439 200 E N 0.243 120.488 120.200 0.075 0.000 2.077 200 E HA -0.241 4.101 4.350 -0.013 0.000 0.193 200 E C 2.058 178.692 176.600 0.057 0.000 0.989 200 E CA 1.235 57.667 56.400 0.054 0.000 0.800 200 E CB 0.038 29.756 29.700 0.030 0.000 0.746 200 E HN 0.463 nan 8.360 nan 0.000 0.452 201 E N 0.277 120.514 120.200 0.061 0.000 2.106 201 E HA -0.185 4.157 4.350 -0.013 0.000 0.192 201 E C 2.072 178.725 176.600 0.087 0.000 0.984 201 E CA 0.537 56.973 56.400 0.059 0.000 0.806 201 E CB 0.004 29.738 29.700 0.057 0.000 0.750 201 E HN 0.123 nan 8.360 nan 0.000 0.458 202 L N 1.426 122.725 121.223 0.126 0.000 2.056 202 L HA -0.142 4.190 4.340 -0.013 0.000 0.207 202 L C 2.030 179.027 176.870 0.212 0.000 1.078 202 L CA 1.752 56.707 54.840 0.193 0.000 0.749 202 L CB -0.096 42.078 42.059 0.192 0.000 0.901 202 L HN -0.116 nan 8.230 nan 0.000 0.433 203 K N -0.438 120.042 120.400 0.133 0.000 2.002 203 K HA -0.252 4.060 4.320 -0.013 0.000 0.209 203 K C 2.143 178.799 176.600 0.094 0.000 1.048 203 K CA 1.891 58.241 56.287 0.106 0.000 0.930 203 K CB -0.233 32.306 32.500 0.066 0.000 0.714 203 K HN 0.440 nan 8.250 nan 0.000 0.438 204 E N 0.967 121.202 120.200 0.059 0.000 2.130 204 E HA -0.269 4.073 4.350 -0.013 0.000 0.196 204 E C 1.957 178.550 176.600 -0.010 0.000 0.998 204 E CA 1.456 57.870 56.400 0.022 0.000 0.806 204 E CB 0.077 29.784 29.700 0.011 0.000 0.738 204 E HN 0.156 nan 8.360 nan 0.000 0.459 205 K N -0.713 119.674 120.400 -0.021 0.000 2.097 205 K HA -0.148 4.164 4.320 -0.013 0.000 0.205 205 K C 1.160 177.548 176.600 -0.354 0.000 1.050 205 K CA 1.208 57.386 56.287 -0.183 0.000 0.938 205 K CB -0.003 32.361 32.500 -0.226 0.000 0.718 205 K HN 0.176 nan 8.250 nan 0.000 0.442 206 Y N 0.990 121.282 120.300 -0.014 0.000 2.458 206 Y HA 0.083 4.625 4.550 -0.013 0.000 0.256 206 Y C 1.715 177.606 175.900 -0.016 0.000 1.159 206 Y CA -0.015 58.072 58.100 -0.022 0.000 1.261 206 Y CB 0.420 38.856 38.460 -0.040 0.000 1.119 206 Y HN 0.051 nan 8.280 nan 0.000 0.524 207 K N 0.085 120.521 120.400 0.060 0.000 2.152 207 K HA -0.197 4.115 4.320 -0.013 0.000 0.206 207 K C -0.075 176.537 176.600 0.019 0.000 1.048 207 K CA 2.076 58.386 56.287 0.039 0.000 0.933 207 K CB -0.067 32.442 32.500 0.016 0.000 0.721 207 K HN 0.187 nan 8.250 nan 0.000 0.447 208 D N 0.781 121.178 120.400 -0.004 0.000 2.696 208 D HA 0.182 4.814 4.640 -0.013 0.000 0.269 208 D C -0.764 175.534 176.300 -0.003 0.000 1.319 208 D CA -0.006 53.987 54.000 -0.011 0.000 0.826 208 D CB 0.640 41.422 40.800 -0.029 0.000 1.086 208 D HN 0.149 nan 8.370 nan 0.000 0.481 209 K N 2.132 122.550 120.400 0.030 0.000 2.682 209 K HA 0.248 4.560 4.320 -0.013 0.000 0.189 209 K C -2.548 174.114 176.600 0.103 0.000 1.062 209 K CA -1.455 54.870 56.287 0.064 0.000 0.997 209 K CB 2.017 34.552 32.500 0.058 0.000 1.405 209 K HN -0.004 nan 8.250 nan 0.000 0.588 210 P HA 0.025 nan 4.420 nan 0.000 0.272 210 P C 0.648 178.006 177.300 0.095 0.000 1.240 210 P CA -0.226 62.920 63.100 0.077 0.000 0.791 210 P CB 1.048 32.770 31.700 0.037 0.000 0.978 211 L N -0.559 120.708 121.223 0.073 0.000 2.131 211 L HA 0.053 4.385 4.340 -0.013 0.000 0.206 211 L C 0.793 177.733 176.870 0.116 0.000 1.087 211 L CA 1.266 56.129 54.840 0.038 0.000 0.767 211 L CB -0.246 41.824 42.059 0.019 0.000 0.917 211 L HN 0.434 nan 8.230 nan 0.000 0.441 212 Y N -0.145 120.111 120.300 -0.072 0.000 2.436 212 Y HA 0.421 4.964 4.550 -0.012 0.000 0.327 212 Y C -2.991 172.843 175.900 -0.110 0.000 1.138 212 Y CA -2.137 55.858 58.100 -0.174 0.000 1.042 212 Y CB 2.029 40.253 38.460 -0.394 0.000 1.302 212 Y HN -0.251 nan 8.280 nan 0.000 0.439 213 P HA 0.420 nan 4.420 nan 0.000 0.283 213 P C -0.249 176.843 177.300 -0.347 0.000 1.271 213 P CA 0.042 62.678 63.100 -0.773 0.000 0.841 213 P CB 1.638 32.819 31.700 -0.864 0.000 1.122 214 A N 2.168 124.758 122.820 -0.383 0.000 1.851 214 A HA -0.151 4.161 4.320 -0.013 0.000 0.216 214 A C 0.476 177.896 177.584 -0.272 0.000 1.195 214 A CA 1.700 53.440 52.037 -0.495 0.000 0.622 214 A CB -1.387 17.016 19.000 -0.996 0.000 0.831 214 A HN 0.717 nan 8.150 nan 0.000 0.444 215 N N -1.430 117.114 118.700 -0.261 0.000 2.314 215 N HA 0.528 5.261 4.740 -0.013 0.000 0.304 215 N C -0.704 174.696 175.510 -0.184 0.000 1.073 215 N CA -0.406 52.538 53.050 -0.176 0.000 0.822 215 N CB 1.409 39.807 38.487 -0.149 0.000 1.280 215 N HN 0.626 nan 8.380 nan 0.000 0.489 216 N N -0.966 117.647 118.700 -0.145 0.000 6.126 216 N HA -0.178 4.554 4.740 -0.013 0.000 0.400 216 N C -1.673 173.740 175.510 -0.161 0.000 1.215 216 N CA 0.398 53.364 53.050 -0.139 0.000 2.114 216 N CB -0.066 38.344 38.487 -0.127 0.000 0.683 216 N HN 0.637 nan 8.380 nan 0.000 0.547 217 T N -1.995 112.487 114.554 -0.119 0.000 2.906 217 T HA 0.760 5.102 4.350 -0.013 0.000 0.295 217 T C -0.109 174.565 174.700 -0.043 0.000 1.061 217 T CA -0.138 61.905 62.100 -0.094 0.000 1.000 217 T CB 1.766 70.599 68.868 -0.057 0.000 1.103 217 T HN 0.814 nan 8.240 nan 0.000 0.486 218 V N -0.693 119.230 119.914 0.016 0.000 3.145 218 V HA 0.918 5.030 4.120 -0.013 0.000 0.311 218 V C 0.262 176.463 176.094 0.178 0.000 1.238 218 V CA -0.781 61.573 62.300 0.090 0.000 1.066 218 V CB 1.200 33.095 31.823 0.121 0.000 1.144 218 V HN 1.336 nan 8.190 nan 0.000 0.465 219 S N -0.521 115.262 115.700 0.138 0.000 2.600 219 S HA 0.200 4.663 4.470 -0.013 0.000 0.265 219 S C 0.877 175.458 174.600 -0.031 0.000 1.325 219 S CA 0.585 58.839 58.200 0.090 0.000 1.002 219 S CB 0.936 64.161 63.200 0.041 0.000 0.921 219 S HN 0.963 nan 8.310 nan 0.000 0.554 220 Q N 0.573 120.148 119.800 -0.374 0.000 2.030 220 Q HA -0.215 4.117 4.340 -0.013 0.000 0.204 220 Q C 1.650 177.510 176.000 -0.234 0.000 0.986 220 Q CA 2.098 57.490 55.803 -0.684 0.000 0.843 220 Q CB -0.290 27.917 28.738 -0.886 0.000 0.904 220 Q HN 0.850 nan 8.270 nan 0.000 0.420 221 E N 0.229 120.342 120.200 -0.145 0.000 2.118 221 E HA -0.266 4.077 4.350 -0.013 0.000 0.195 221 E C 1.760 178.360 176.600 0.000 0.000 0.992 221 E CA 1.688 58.051 56.400 -0.061 0.000 0.804 221 E CB -0.169 29.505 29.700 -0.043 0.000 0.741 221 E HN 0.457 nan 8.360 nan 0.000 0.458 222 Q N 0.150 119.980 119.800 0.051 0.000 2.123 222 Q HA -0.000 4.332 4.340 -0.013 0.000 0.199 222 Q C 1.971 178.113 176.000 0.237 0.000 0.966 222 Q CA 1.547 57.436 55.803 0.144 0.000 0.845 222 Q CB -0.207 28.650 28.738 0.198 0.000 0.907 222 Q HN 0.237 nan 8.270 nan 0.000 0.439 223 A N 0.799 123.750 122.820 0.218 0.000 1.898 223 A HA -0.172 4.140 4.320 -0.013 0.000 0.216 223 A C 1.951 179.641 177.584 0.177 0.000 1.181 223 A CA 1.496 53.702 52.037 0.281 0.000 0.620 223 A CB -0.733 18.408 19.000 0.236 0.000 0.819 223 A HN 0.473 nan 8.150 nan 0.000 0.442 224 N N -0.106 118.638 118.700 0.073 0.000 2.223 224 N HA -0.127 4.605 4.740 -0.013 0.000 0.185 224 N C 1.629 177.149 175.510 0.017 0.000 1.016 224 N CA 1.382 54.450 53.050 0.031 0.000 0.863 224 N CB -0.246 38.232 38.487 -0.016 0.000 0.983 224 N HN 0.555 nan 8.380 nan 0.000 0.429 225 K N -0.589 119.815 120.400 0.008 0.000 2.026 225 K HA -0.109 4.204 4.320 -0.013 0.000 0.208 225 K C 1.904 178.418 176.600 -0.144 0.000 1.048 225 K CA 1.117 57.356 56.287 -0.080 0.000 0.929 225 K CB -0.146 32.289 32.500 -0.107 0.000 0.713 225 K HN 0.207 nan 8.250 nan 0.000 0.439 226 W N 0.498 121.715 121.300 -0.137 0.000 2.436 226 W HA -0.109 4.544 4.660 -0.013 0.000 0.284 226 W C 1.810 178.216 176.519 -0.188 0.000 1.225 226 W CA 0.186 57.370 57.345 -0.267 0.000 1.271 226 W CB -0.055 29.050 29.460 -0.591 0.000 1.114 226 W HN 0.102 nan 8.180 nan 0.000 0.559 227 L N 0.119 121.412 121.223 0.117 0.000 2.083 227 L HA -0.157 4.176 4.340 -0.013 0.000 0.209 227 L C 2.146 179.027 176.870 0.018 0.000 1.083 227 L CA 2.229 57.110 54.840 0.067 0.000 0.752 227 L CB -1.263 40.834 42.059 0.063 0.000 0.899 227 L HN -0.189 nan 8.230 nan 0.000 0.433 228 T N -0.795 113.752 114.554 -0.012 0.000 2.737 228 T HA -0.189 4.153 4.350 -0.013 0.000 0.265 228 T C 1.702 176.377 174.700 -0.043 0.000 1.038 228 T CA 1.433 63.512 62.100 -0.034 0.000 1.144 228 T CB -0.192 68.644 68.868 -0.053 0.000 0.866 228 T HN 0.368 nan 8.240 nan 0.000 0.434 229 E N 1.373 121.516 120.200 -0.095 0.000 2.097 229 E HA -0.094 4.248 4.350 -0.013 0.000 0.196 229 E C 1.730 178.348 176.600 0.030 0.000 1.000 229 E CA 1.178 57.515 56.400 -0.104 0.000 0.804 229 E CB -0.616 28.838 29.700 -0.409 0.000 0.740 229 E HN 0.487 nan 8.360 nan 0.000 0.454 230 L N -0.740 120.497 121.223 0.024 0.000 2.610 230 L HA 0.215 4.547 4.340 -0.013 0.000 0.232 230 L C 0.901 177.784 176.870 0.021 0.000 1.149 230 L CA 0.272 55.122 54.840 0.017 0.000 0.872 230 L CB -0.273 41.753 42.059 -0.056 0.000 0.992 230 L HN 0.350 nan 8.230 nan 0.000 0.447 231 G N 0.158 108.967 108.800 0.015 0.000 2.756 231 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.272 231 G HA3 -0.167 3.785 3.960 -0.013 0.000 0.272 231 G C 0.721 175.605 174.900 -0.026 0.000 1.128 231 G CA -0.267 44.829 45.100 -0.006 0.000 1.145 231 G HN 0.404 nan 8.290 nan 0.000 0.545 232 G N 0.023 108.813 108.800 -0.016 0.000 3.258 232 G HA2 0.052 4.004 3.960 -0.013 0.000 0.201 232 G HA3 0.052 4.004 3.960 -0.013 0.000 0.201 232 G C 1.268 176.158 174.900 -0.017 0.000 1.178 232 G CA 1.797 46.890 45.100 -0.012 0.000 0.816 232 G HN 1.485 nan 8.290 nan 0.000 0.587 233 T N -1.160 113.373 114.554 -0.035 0.000 2.969 233 T HA 0.140 4.482 4.350 -0.013 0.000 0.250 233 T C 2.296 176.969 174.700 -0.045 0.000 1.021 233 T CA 0.312 62.389 62.100 -0.038 0.000 1.003 233 T CB 0.041 68.879 68.868 -0.050 0.000 1.040 233 T HN 0.468 nan 8.240 nan 0.000 0.492 234 I N 0.511 121.030 120.570 -0.085 0.000 2.617 234 I HA 0.324 4.487 4.170 -0.013 0.000 0.256 234 I C 0.922 177.051 176.117 0.020 0.000 1.167 234 I CA 0.546 61.773 61.300 -0.121 0.000 1.469 234 I CB -0.553 37.255 38.000 -0.321 0.000 1.098 234 I HN 0.187 nan 8.210 nan 0.000 0.436 235 G N 1.012 109.821 108.800 0.015 0.000 2.685 235 G HA2 0.546 4.499 3.960 -0.013 0.000 0.298 235 G HA3 0.546 4.499 3.960 -0.013 0.000 0.298 235 G C -1.478 173.453 174.900 0.051 0.000 1.277 235 G CA -0.689 44.442 45.100 0.051 0.000 0.986 235 G HN 0.197 nan 8.290 nan 0.000 0.487 236 K N 0.090 120.529 120.400 0.065 0.000 2.553 236 K HA 0.410 4.722 4.320 -0.013 0.000 0.250 236 K C -1.129 175.523 176.600 0.085 0.000 0.953 236 K CA -0.591 55.734 56.287 0.064 0.000 0.800 236 K CB 2.579 35.111 32.500 0.053 0.000 1.243 236 K HN 0.295 nan 8.250 nan 0.000 0.435 237 V N 3.716 123.688 119.914 0.097 0.000 2.479 237 V HA 0.122 4.234 4.120 -0.013 0.000 0.281 237 V C 0.162 176.352 176.094 0.160 0.000 1.031 237 V CA 0.261 62.646 62.300 0.142 0.000 1.038 237 V CB 0.631 32.533 31.823 0.132 0.000 0.981 237 V HN 0.839 nan 8.190 nan 0.000 0.478 238 S N 4.673 120.472 115.700 0.164 0.000 2.599 238 S HA 0.587 5.050 4.470 -0.013 0.000 0.287 238 S C -0.906 173.703 174.600 0.016 0.000 1.105 238 S CA -1.061 57.200 58.200 0.102 0.000 0.899 238 S CB 1.880 65.108 63.200 0.047 0.000 1.100 238 S HN 0.629 nan 8.310 nan 0.000 0.482 239 Q N 1.235 120.960 119.800 -0.126 0.000 2.304 239 Q HA 0.386 4.718 4.340 -0.013 0.000 0.260 239 Q C -0.624 175.234 176.000 -0.236 0.000 0.965 239 Q CA -0.039 55.531 55.803 -0.389 0.000 0.898 239 Q CB 0.975 29.503 28.738 -0.350 0.000 1.196 239 Q HN 0.543 nan 8.270 nan 0.000 0.402 240 K N 3.069 123.313 120.400 -0.261 0.000 2.541 240 K HA 0.140 4.452 4.320 -0.013 0.000 0.250 240 K C -0.546 175.967 176.600 -0.146 0.000 0.950 240 K CA -0.340 55.857 56.287 -0.151 0.000 0.805 240 K CB 0.860 33.298 32.500 -0.102 0.000 1.166 240 K HN 0.658 nan 8.250 nan 0.000 0.430 241 N N 1.601 120.234 118.700 -0.111 0.000 1.414 241 N HA -0.326 4.407 4.740 -0.013 0.000 0.142 241 N C 1.106 176.557 175.510 -0.098 0.000 0.587 241 N CA 2.786 55.783 53.050 -0.088 0.000 1.068 241 N CB -1.364 37.083 38.487 -0.068 0.000 1.317 241 N HN 0.778 nan 8.380 nan 0.000 0.463 242 G N -1.216 107.538 108.800 -0.077 0.000 2.539 242 G HA2 0.422 4.374 3.960 -0.013 0.000 0.215 242 G HA3 0.422 4.374 3.960 -0.013 0.000 0.215 242 G C 0.661 175.522 174.900 -0.064 0.000 1.141 242 G CA 1.153 46.218 45.100 -0.058 0.000 0.806 242 G HN 0.737 nan 8.290 nan 0.000 0.533 243 G N -1.297 107.454 108.800 -0.080 0.000 3.286 243 G HA2 0.585 4.537 3.960 -0.013 0.000 0.166 243 G HA3 0.585 4.537 3.960 -0.013 0.000 0.166 243 G C -1.288 173.469 174.900 -0.238 0.000 1.155 243 G CA -0.870 44.228 45.100 -0.004 0.000 0.871 243 G HN 0.103 nan 8.290 nan 0.000 0.637 244 Y N -1.627 118.671 120.300 -0.004 0.000 2.605 244 Y HA 0.613 5.155 4.550 -0.013 0.000 0.343 244 Y C 0.116 176.008 175.900 -0.013 0.000 1.036 244 Y CA -0.865 57.239 58.100 0.006 0.000 1.065 244 Y CB 2.622 41.102 38.460 0.034 0.000 1.288 244 Y HN 0.497 nan 8.280 nan 0.000 0.481 245 V N -1.792 118.212 119.914 0.149 0.000 3.188 245 V HA 0.697 4.809 4.120 -0.013 0.000 0.305 245 V C -1.628 174.549 176.094 0.138 0.000 1.232 245 V CA -1.086 61.256 62.300 0.071 0.000 1.043 245 V CB 1.649 33.463 31.823 -0.016 0.000 1.068 245 V HN 0.441 nan 8.190 nan 0.000 0.439 246 V N 2.563 122.570 119.914 0.156 0.000 2.288 246 V HA 0.421 4.534 4.120 -0.013 0.000 0.266 246 V C 0.718 176.875 176.094 0.106 0.000 1.048 246 V CA 0.231 62.627 62.300 0.160 0.000 0.842 246 V CB 0.307 32.254 31.823 0.206 0.000 1.064 246 V HN 0.987 nan 8.190 nan 0.000 0.472 247 S N 4.607 120.359 115.700 0.087 0.000 2.614 247 S HA 0.499 4.961 4.470 -0.013 0.000 0.265 247 S C 0.279 174.927 174.600 0.080 0.000 1.303 247 S CA -0.405 57.839 58.200 0.073 0.000 1.000 247 S CB 0.843 64.080 63.200 0.061 0.000 0.935 247 S HN 0.536 nan 8.310 nan 0.000 0.551 248 I N 2.862 123.481 120.570 0.081 0.000 2.598 248 I HA 0.003 4.165 4.170 -0.013 0.000 0.284 248 I C 0.644 176.806 176.117 0.075 0.000 1.140 248 I CA -0.178 61.178 61.300 0.094 0.000 1.420 248 I CB 0.263 38.277 38.000 0.023 0.000 1.387 248 I HN 0.476 nan 8.210 nan 0.000 0.553 249 N N 7.777 126.540 118.700 0.106 0.000 2.416 249 N HA 0.042 4.775 4.740 -0.013 0.000 0.265 249 N C 0.265 175.792 175.510 0.029 0.000 1.195 249 N CA 0.180 53.269 53.050 0.065 0.000 0.943 249 N CB 0.697 39.223 38.487 0.064 0.000 1.115 249 N HN 0.467 nan 8.380 nan 0.000 0.481 250 M N 2.308 121.910 119.600 0.004 0.000 2.453 250 M HA 0.039 4.511 4.480 -0.013 0.000 0.239 250 M C 1.235 177.516 176.300 -0.030 0.000 1.151 250 M CA 0.128 55.412 55.300 -0.027 0.000 0.989 250 M CB -0.904 31.690 32.600 -0.010 0.000 1.548 250 M HN 0.393 nan 8.290 nan 0.000 0.479 251 T N 1.755 116.298 114.554 -0.019 0.000 2.721 251 T HA -0.114 4.229 4.350 -0.013 0.000 0.268 251 T C -0.803 173.866 174.700 -0.052 0.000 1.038 251 T CA 1.580 63.666 62.100 -0.025 0.000 1.145 251 T CB -1.081 67.778 68.868 -0.015 0.000 0.858 251 T HN 0.253 nan 8.240 nan 0.000 0.459 252 P HA 0.008 nan 4.420 nan 0.000 0.216 252 P C 1.473 178.676 177.300 -0.161 0.000 1.153 252 P CA 0.719 63.734 63.100 -0.141 0.000 0.848 252 P CB -0.149 31.438 31.700 -0.190 0.000 0.787 253 I N -0.011 120.473 120.570 -0.143 0.000 2.252 253 I HA -0.180 3.982 4.170 -0.013 0.000 0.245 253 I C 1.585 177.688 176.117 -0.023 0.000 1.102 253 I CA 1.686 62.930 61.300 -0.092 0.000 1.385 253 I CB -1.597 36.369 38.000 -0.056 0.000 1.064 253 I HN 0.014 nan 8.210 nan 0.000 0.414 254 D N 1.002 121.391 120.400 -0.018 0.000 2.144 254 D HA -0.151 4.481 4.640 -0.013 0.000 0.199 254 D C 1.872 178.179 176.300 0.012 0.000 0.984 254 D CA 0.970 54.974 54.000 0.006 0.000 0.834 254 D CB -0.306 40.496 40.800 0.004 0.000 0.955 254 D HN 0.285 nan 8.370 nan 0.000 0.465 255 N N 0.145 118.840 118.700 -0.009 0.000 2.188 255 N HA -0.038 4.695 4.740 -0.013 0.000 0.184 255 N C 1.889 177.417 175.510 0.030 0.000 1.018 255 N CA 0.532 53.582 53.050 0.000 0.000 0.858 255 N CB -0.236 38.234 38.487 -0.028 0.000 0.989 255 N HN 0.240 nan 8.380 nan 0.000 0.426 256 M N 0.093 119.702 119.600 0.016 0.000 2.117 256 M HA -0.094 4.379 4.480 -0.013 0.000 0.262 256 M C 1.849 178.258 176.300 0.182 0.000 1.065 256 M CA 1.254 56.618 55.300 0.107 0.000 1.114 256 M CB -0.258 32.375 32.600 0.056 0.000 1.361 256 M HN 0.070 nan 8.290 nan 0.000 0.408 257 L N -0.182 121.113 121.223 0.120 0.000 2.046 257 L HA -0.227 4.105 4.340 -0.013 0.000 0.208 257 L C 2.534 179.458 176.870 0.091 0.000 1.077 257 L CA 1.123 56.028 54.840 0.108 0.000 0.747 257 L CB -0.605 41.497 42.059 0.073 0.000 0.896 257 L HN 0.224 nan 8.230 nan 0.000 0.432 258 K N -0.740 119.705 120.400 0.075 0.000 2.097 258 K HA -0.141 4.172 4.320 -0.013 0.000 0.205 258 K C 2.346 178.997 176.600 0.085 0.000 1.050 258 K CA 1.514 57.839 56.287 0.063 0.000 0.938 258 K CB -0.419 32.108 32.500 0.046 0.000 0.718 258 K HN 0.196 nan 8.250 nan 0.000 0.442 259 S N 1.391 117.165 115.700 0.123 0.000 2.368 259 S HA -0.047 4.415 4.470 -0.013 0.000 0.224 259 S C 2.053 176.760 174.600 0.179 0.000 1.029 259 S CA 0.607 58.908 58.200 0.168 0.000 0.988 259 S CB -0.158 63.182 63.200 0.233 0.000 0.838 259 S HN 0.203 nan 8.310 nan 0.000 0.462 260 L N 1.095 122.428 121.223 0.183 0.000 2.131 260 L HA -0.104 4.228 4.340 -0.013 0.000 0.210 260 L C 2.164 179.059 176.870 0.042 0.000 1.092 260 L CA 1.242 56.145 54.840 0.105 0.000 0.759 260 L CB -0.523 41.599 42.059 0.106 0.000 0.903 260 L HN 0.293 nan 8.230 nan 0.000 0.435 261 D N -0.298 120.132 120.400 0.050 0.000 2.183 261 D HA -0.126 4.506 4.640 -0.013 0.000 0.203 261 D C 1.822 178.138 176.300 0.026 0.000 0.969 261 D CA 0.775 54.792 54.000 0.027 0.000 0.842 261 D CB -0.189 40.629 40.800 0.029 0.000 0.957 261 D HN 0.233 nan 8.370 nan 0.000 0.484 262 N N 0.249 118.976 118.700 0.045 0.000 2.453 262 N HA -0.039 4.693 4.740 -0.013 0.000 0.183 262 N C 0.257 175.785 175.510 0.031 0.000 1.041 262 N CA 0.267 53.343 53.050 0.043 0.000 0.900 262 N CB 0.095 38.620 38.487 0.063 0.000 0.961 262 N HN 0.271 nan 8.380 nan 0.000 0.443 263 L N 0.377 121.611 121.223 0.018 0.000 2.259 263 L HA 0.298 4.630 4.340 -0.013 0.000 0.288 263 L C 1.717 178.573 176.870 -0.022 0.000 1.051 263 L CA -0.745 54.084 54.840 -0.017 0.000 0.824 263 L CB 1.143 43.160 42.059 -0.070 0.000 1.206 263 L HN 0.014 nan 8.230 nan 0.000 0.429 264 G N 3.105 111.895 108.800 -0.017 0.000 2.771 264 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.214 264 G HA3 -0.178 3.775 3.960 -0.013 0.000 0.214 264 G C 0.891 175.774 174.900 -0.027 0.000 1.331 264 G CA 0.359 45.449 45.100 -0.016 0.000 0.812 264 G HN 0.769 nan 8.290 nan 0.000 0.628 265 G N 0.540 109.320 108.800 -0.033 0.000 2.337 265 G HA2 -0.097 3.856 3.960 -0.013 0.000 0.265 265 G HA3 -0.097 3.856 3.960 -0.013 0.000 0.265 265 G C 0.518 175.388 174.900 -0.050 0.000 0.745 265 G CA 0.268 45.344 45.100 -0.040 0.000 1.005 265 G HN 0.605 nan 8.290 nan 0.000 0.323 266 N N 3.203 121.877 118.700 -0.044 0.000 3.243 266 N HA 0.247 4.980 4.740 -0.013 0.000 0.310 266 N C 0.743 176.217 175.510 -0.061 0.000 1.313 266 N CA 0.468 53.487 53.050 -0.051 0.000 1.204 266 N CB -0.223 38.240 38.487 -0.039 0.000 1.483 266 N HN 0.664 nan 8.380 nan 0.000 0.553 267 G N 0.312 109.069 108.800 -0.071 0.000 2.588 267 G HA2 0.066 4.018 3.960 -0.013 0.000 0.281 267 G HA3 0.066 4.018 3.960 -0.013 0.000 0.281 267 G C -1.530 173.317 174.900 -0.088 0.000 1.223 267 G CA -0.623 44.432 45.100 -0.075 0.000 0.871 267 G HN 0.385 nan 8.290 nan 0.000 0.492 268 E N -0.141 120.013 120.200 -0.076 0.000 2.259 268 E HA 0.480 4.822 4.350 -0.013 0.000 0.281 268 E C -0.923 175.634 176.600 -0.073 0.000 1.037 268 E CA -0.511 55.841 56.400 -0.080 0.000 0.854 268 E CB 1.935 31.598 29.700 -0.062 0.000 1.051 268 E HN 0.353 nan 8.360 nan 0.000 0.409 269 V N 4.265 124.124 119.914 -0.092 0.000 2.713 269 V HA 0.326 4.438 4.120 -0.013 0.000 0.307 269 V C -0.662 175.390 176.094 -0.070 0.000 1.052 269 V CA -0.711 61.541 62.300 -0.080 0.000 0.967 269 V CB 1.952 33.718 31.823 -0.095 0.000 1.019 269 V HN 0.666 nan 8.190 nan 0.000 0.459 270 V N 7.074 126.960 119.914 -0.046 0.000 2.370 270 V HA 0.464 4.576 4.120 -0.013 0.000 0.283 270 V C -0.217 175.868 176.094 -0.015 0.000 1.023 270 V CA -0.454 61.827 62.300 -0.031 0.000 0.857 270 V CB 1.338 33.148 31.823 -0.023 0.000 0.985 270 V HN 0.626 nan 8.190 nan 0.000 0.443 271 L N 5.259 126.484 121.223 0.002 0.000 2.322 271 L HA 0.564 4.896 4.340 -0.013 0.000 0.281 271 L C -0.067 176.839 176.870 0.060 0.000 1.014 271 L CA -0.781 54.089 54.840 0.051 0.000 0.815 271 L CB 1.896 44.027 42.059 0.119 0.000 1.247 271 L HN 0.688 nan 8.230 nan 0.000 0.421 272 D N 1.411 121.849 120.400 0.065 0.000 2.451 272 D HA -0.004 4.628 4.640 -0.013 0.000 0.259 272 D C 0.634 176.994 176.300 0.100 0.000 1.201 272 D CA -0.490 53.543 54.000 0.055 0.000 1.028 272 D CB 0.658 41.483 40.800 0.041 0.000 1.095 272 D HN 0.425 nan 8.370 nan 0.000 0.539 273 N N -0.363 118.384 118.700 0.079 0.000 2.061 273 N HA -0.211 4.521 4.740 -0.013 0.000 0.193 273 N C 1.768 177.372 175.510 0.157 0.000 1.030 273 N CA 2.609 55.728 53.050 0.115 0.000 0.856 273 N CB -0.516 38.014 38.487 0.072 0.000 1.023 273 N HN 0.521 nan 8.380 nan 0.000 0.424 274 A N 0.333 123.220 122.820 0.111 0.000 1.873 274 A HA -0.221 4.091 4.320 -0.013 0.000 0.218 274 A C 2.208 179.868 177.584 0.127 0.000 1.193 274 A CA 2.036 54.135 52.037 0.103 0.000 0.629 274 A CB -0.798 18.245 19.000 0.073 0.000 0.826 274 A HN 0.429 nan 8.150 nan 0.000 0.447 275 K N -1.997 118.482 120.400 0.133 0.000 2.057 275 K HA -0.156 4.157 4.320 -0.013 0.000 0.206 275 K C 1.919 178.648 176.600 0.215 0.000 1.050 275 K CA 1.585 57.959 56.287 0.144 0.000 0.935 275 K CB -0.409 32.157 32.500 0.110 0.000 0.715 275 K HN 0.556 nan 8.250 nan 0.000 0.439 276 Y N 1.154 121.536 120.300 0.136 0.000 2.145 276 Y HA -0.250 4.292 4.550 -0.013 0.000 0.286 276 Y C 2.127 178.182 175.900 0.259 0.000 1.145 276 Y CA 1.571 59.799 58.100 0.214 0.000 1.148 276 Y CB 0.036 38.583 38.460 0.145 0.000 0.981 276 Y HN 0.131 nan 8.280 nan 0.000 0.507 277 Q N 0.291 120.252 119.800 0.268 0.000 2.084 277 Q HA -0.176 4.156 4.340 -0.013 0.000 0.202 277 Q C 2.540 178.565 176.000 0.040 0.000 0.978 277 Q CA 1.454 57.341 55.803 0.140 0.000 0.844 277 Q CB -0.902 27.930 28.738 0.155 0.000 0.898 277 Q HN 0.641 nan 8.270 nan 0.000 0.426 278 A N 0.122 122.991 122.820 0.082 0.000 1.877 278 A HA -0.185 4.128 4.320 -0.013 0.000 0.216 278 A C 1.901 179.514 177.584 0.048 0.000 1.186 278 A CA 1.414 53.489 52.037 0.062 0.000 0.620 278 A CB -1.164 17.890 19.000 0.089 0.000 0.822 278 A HN 0.552 nan 8.150 nan 0.000 0.443 279 W N 1.491 122.748 121.300 -0.071 0.000 2.335 279 W HA -0.261 4.391 4.660 -0.012 0.000 0.311 279 W C 1.861 178.323 176.519 -0.095 0.000 1.213 279 W CA 2.095 59.392 57.345 -0.080 0.000 1.274 279 W CB -0.566 28.819 29.460 -0.125 0.000 1.148 279 W HN 0.465 nan 8.180 nan 0.000 0.498 280 N N 0.307 118.662 118.700 -0.575 0.000 2.188 280 N HA -0.166 4.567 4.740 -0.013 0.000 0.184 280 N C 1.854 177.123 175.510 -0.402 0.000 1.018 280 N CA 2.477 55.044 53.050 -0.805 0.000 0.858 280 N CB -0.719 37.430 38.487 -0.564 0.000 0.989 280 N HN 0.171 nan 8.380 nan 0.000 0.426 281 A N -0.317 122.372 122.820 -0.219 0.000 1.902 281 A HA 0.026 4.338 4.320 -0.013 0.000 0.217 281 A C 2.281 179.793 177.584 -0.119 0.000 1.181 281 A CA 1.742 53.709 52.037 -0.116 0.000 0.623 281 A CB -1.411 17.556 19.000 -0.055 0.000 0.818 281 A HN 0.476 nan 8.150 nan 0.000 0.443 282 G N -1.610 107.104 108.800 -0.144 0.000 2.394 282 G HA2 -0.146 3.806 3.960 -0.013 0.000 0.214 282 G HA3 -0.146 3.806 3.960 -0.013 0.000 0.214 282 G C 1.491 176.311 174.900 -0.134 0.000 1.176 282 G CA 0.967 46.001 45.100 -0.111 0.000 0.786 282 G HN 0.481 nan 8.290 nan 0.000 0.533 283 F N 2.642 122.337 119.950 -0.425 0.000 2.134 283 F HA -0.146 4.373 4.527 -0.013 0.000 0.299 283 F C 3.041 178.707 175.800 -0.224 0.000 1.097 283 F CA 2.060 59.833 58.000 -0.380 0.000 1.264 283 F CB 0.005 38.556 39.000 -0.748 0.000 1.001 283 F HN 0.263 nan 8.300 nan 0.000 0.479 284 S N 0.306 116.020 115.700 0.024 0.000 2.428 284 S HA -0.051 4.411 4.470 -0.013 0.000 0.230 284 S C 2.128 176.701 174.600 -0.044 0.000 1.014 284 S CA 0.576 58.799 58.200 0.037 0.000 0.957 284 S CB -0.860 62.359 63.200 0.032 0.000 0.784 284 S HN 0.412 nan 8.310 nan 0.000 0.499 285 A N 2.184 124.956 122.820 -0.080 0.000 1.898 285 A HA -0.023 4.289 4.320 -0.013 0.000 0.216 285 A C 2.277 179.790 177.584 -0.118 0.000 1.181 285 A CA 1.261 53.249 52.037 -0.080 0.000 0.620 285 A CB -0.501 18.457 19.000 -0.070 0.000 0.819 285 A HN 0.459 nan 8.150 nan 0.000 0.442 286 E N 0.255 120.346 120.200 -0.182 0.000 2.110 286 E HA -0.195 4.147 4.350 -0.013 0.000 0.193 286 E C 1.637 178.066 176.600 -0.284 0.000 0.988 286 E CA 1.342 57.600 56.400 -0.238 0.000 0.804 286 E CB -0.413 29.102 29.700 -0.308 0.000 0.745 286 E HN 0.679 nan 8.360 nan 0.000 0.458 287 D N 1.110 121.329 120.400 -0.302 0.000 2.097 287 D HA -0.174 4.458 4.640 -0.013 0.000 0.195 287 D C 1.705 177.967 176.300 -0.064 0.000 0.989 287 D CA 0.987 54.868 54.000 -0.199 0.000 0.827 287 D CB 0.087 40.906 40.800 0.031 0.000 0.966 287 D HN -0.028 nan 8.370 nan 0.000 0.456 288 E N -0.265 119.905 120.200 -0.051 0.000 2.118 288 E HA -0.122 4.221 4.350 -0.013 0.000 0.195 288 E C 2.170 178.720 176.600 -0.082 0.000 0.992 288 E CA 1.055 57.428 56.400 -0.045 0.000 0.804 288 E CB -0.504 29.175 29.700 -0.035 0.000 0.741 288 E HN 0.376 nan 8.360 nan 0.000 0.458 289 T N 1.153 115.650 114.554 -0.096 0.000 2.684 289 T HA -0.139 4.203 4.350 -0.013 0.000 0.267 289 T C 2.024 176.667 174.700 -0.095 0.000 1.036 289 T CA 1.429 63.474 62.100 -0.092 0.000 1.148 289 T CB -0.143 68.670 68.868 -0.092 0.000 0.863 289 T HN 0.154 nan 8.240 nan 0.000 0.436 290 M N 0.533 120.070 119.600 -0.105 0.000 2.132 290 M HA -0.061 4.412 4.480 -0.013 0.000 0.263 290 M C 2.462 178.631 176.300 -0.219 0.000 1.065 290 M CA 1.430 56.699 55.300 -0.052 0.000 1.122 290 M CB -0.329 32.233 32.600 -0.062 0.000 1.365 290 M HN 0.121 nan 8.290 nan 0.000 0.411 291 K N 0.575 120.758 120.400 -0.362 0.000 2.032 291 K HA -0.174 4.138 4.320 -0.013 0.000 0.209 291 K C 1.638 178.085 176.600 -0.256 0.000 1.048 291 K CA 1.436 57.443 56.287 -0.466 0.000 0.927 291 K CB -0.102 32.254 32.500 -0.240 0.000 0.712 291 K HN 0.357 nan 8.250 nan 0.000 0.441 292 N N 1.008 119.609 118.700 -0.166 0.000 2.244 292 N HA -0.121 4.612 4.740 -0.013 0.000 0.183 292 N C 1.518 176.938 175.510 -0.149 0.000 1.016 292 N CA 0.775 53.750 53.050 -0.125 0.000 0.866 292 N CB -0.273 38.160 38.487 -0.090 0.000 0.980 292 N HN 0.275 nan 8.380 nan 0.000 0.430 293 N N 1.493 120.082 118.700 -0.185 0.000 2.084 293 N HA -0.123 4.609 4.740 -0.013 0.000 0.190 293 N C 1.844 177.126 175.510 -0.380 0.000 1.030 293 N CA 0.538 53.417 53.050 -0.284 0.000 0.849 293 N CB -0.476 37.801 38.487 -0.350 0.000 1.012 293 N HN 0.166 nan 8.380 nan 0.000 0.423 294 L N 1.849 122.871 121.223 -0.335 0.000 2.017 294 L HA -0.158 4.174 4.340 -0.013 0.000 0.208 294 L C 2.201 178.991 176.870 -0.133 0.000 1.073 294 L CA 1.704 56.409 54.840 -0.226 0.000 0.745 294 L CB -0.877 41.133 42.059 -0.083 0.000 0.894 294 L HN 0.153 nan 8.230 nan 0.000 0.432 295 Q N -1.310 118.419 119.800 -0.118 0.000 2.096 295 Q HA -0.205 4.127 4.340 -0.013 0.000 0.204 295 Q C 1.993 177.962 176.000 -0.052 0.000 0.982 295 Q CA 2.628 58.392 55.803 -0.066 0.000 0.850 295 Q CB -0.250 28.450 28.738 -0.063 0.000 0.901 295 Q HN 0.577 nan 8.270 nan 0.000 0.422 296 T N 0.980 115.488 114.554 -0.076 0.000 2.708 296 T HA -0.155 4.187 4.350 -0.013 0.000 0.266 296 T C 1.677 176.364 174.700 -0.023 0.000 1.037 296 T CA 1.156 63.225 62.100 -0.052 0.000 1.146 296 T CB -0.310 68.518 68.868 -0.068 0.000 0.865 296 T HN 0.165 nan 8.240 nan 0.000 0.435 297 L N 1.277 122.467 121.223 -0.055 0.000 2.083 297 L HA -0.005 4.327 4.340 -0.013 0.000 0.209 297 L C 2.368 179.289 176.870 0.085 0.000 1.083 297 L CA 1.331 56.178 54.840 0.011 0.000 0.752 297 L CB -0.556 41.447 42.059 -0.094 0.000 0.899 297 L HN 0.062 nan 8.230 nan 0.000 0.433 298 V N -0.570 119.375 119.914 0.052 0.000 2.427 298 V HA -0.240 3.872 4.120 -0.013 0.000 0.248 298 V C 2.608 178.757 176.094 0.092 0.000 1.051 298 V CA 1.488 63.852 62.300 0.106 0.000 1.048 298 V CB -0.584 31.281 31.823 0.071 0.000 0.666 298 V HN 0.517 nan 8.190 nan 0.000 0.456 299 Q N -0.100 119.726 119.800 0.043 0.000 2.119 299 Q HA -0.170 4.162 4.340 -0.013 0.000 0.201 299 Q C 2.290 178.298 176.000 0.013 0.000 0.972 299 Q CA 1.371 57.185 55.803 0.018 0.000 0.847 299 Q CB -0.227 28.512 28.738 0.002 0.000 0.903 299 Q HN 0.580 nan 8.270 nan 0.000 0.433 300 K N -0.251 120.169 120.400 0.033 0.000 2.057 300 K HA -0.152 4.160 4.320 -0.013 0.000 0.207 300 K C 2.024 178.558 176.600 -0.111 0.000 1.049 300 K CA 1.147 57.425 56.287 -0.014 0.000 0.931 300 K CB -0.254 32.300 32.500 0.090 0.000 0.714 300 K HN 0.220 nan 8.250 nan 0.000 0.440 301 Y N 0.569 120.769 120.300 -0.168 0.000 2.145 301 Y HA -0.314 4.229 4.550 -0.011 0.000 0.286 301 Y C 2.727 178.566 175.900 -0.102 0.000 1.145 301 Y CA 1.416 59.413 58.100 -0.172 0.000 1.148 301 Y CB -0.128 38.331 38.460 -0.002 0.000 0.981 301 Y HN 0.115 nan 8.280 nan 0.000 0.507 302 S N 0.331 115.959 115.700 -0.121 0.000 2.365 302 S HA -0.319 4.143 4.470 -0.013 0.000 0.225 302 S C 1.919 176.436 174.600 -0.139 0.000 1.039 302 S CA 1.968 60.057 58.200 -0.184 0.000 1.033 302 S CB -0.978 62.173 63.200 -0.082 0.000 0.887 302 S HN 0.730 nan 8.310 nan 0.000 0.447 303 N N 0.664 119.313 118.700 -0.086 0.000 2.025 303 N HA -0.162 4.570 4.740 -0.013 0.000 0.194 303 N C 2.048 177.528 175.510 -0.049 0.000 1.044 303 N CA 1.397 54.411 53.050 -0.059 0.000 0.851 303 N CB -0.543 37.918 38.487 -0.043 0.000 1.036 303 N HN 0.521 nan 8.380 nan 0.000 0.422 304 A N 1.123 123.909 122.820 -0.058 0.000 1.903 304 A HA -0.254 4.059 4.320 -0.013 0.000 0.219 304 A C 2.035 179.647 177.584 0.047 0.000 1.191 304 A CA 2.077 54.130 52.037 0.028 0.000 0.638 304 A CB -1.177 17.868 19.000 0.075 0.000 0.823 304 A HN 0.538 nan 8.150 nan 0.000 0.451 305 N N -0.879 117.779 118.700 -0.071 0.000 2.223 305 N HA -0.098 4.634 4.740 -0.013 0.000 0.185 305 N C 1.935 177.463 175.510 0.031 0.000 1.016 305 N CA 1.437 54.446 53.050 -0.068 0.000 0.863 305 N CB -0.140 38.154 38.487 -0.322 0.000 0.983 305 N HN 0.396 nan 8.380 nan 0.000 0.429 306 S N -0.478 115.216 115.700 -0.010 0.000 2.357 306 S HA 0.090 4.552 4.470 -0.013 0.000 0.221 306 S C 1.839 176.456 174.600 0.028 0.000 1.031 306 S CA 0.556 58.757 58.200 0.002 0.000 0.982 306 S CB -0.214 62.972 63.200 -0.023 0.000 0.853 306 S HN 0.286 nan 8.310 nan 0.000 0.458 307 I N 0.548 121.139 120.570 0.035 0.000 2.118 307 I HA -0.228 3.934 4.170 -0.013 0.000 0.241 307 I C 2.064 178.220 176.117 0.064 0.000 1.070 307 I CA 1.693 63.013 61.300 0.032 0.000 1.327 307 I CB -0.461 37.552 38.000 0.021 0.000 1.034 307 I HN 0.322 nan 8.210 nan 0.000 0.405 308 F N 2.026 121.966 119.950 -0.018 0.000 2.043 308 F HA -0.380 4.142 4.527 -0.008 0.000 0.297 308 F C 2.290 178.087 175.800 -0.005 0.000 1.118 308 F CA 2.268 60.268 58.000 -0.000 0.000 1.202 308 F CB -0.305 38.711 39.000 0.028 0.000 0.965 308 F HN 0.128 nan 8.300 nan 0.000 0.482 309 D N 0.047 120.500 120.400 0.087 0.000 2.116 309 D HA -0.219 4.413 4.640 -0.013 0.000 0.193 309 D C 1.820 178.053 176.300 -0.111 0.000 0.998 309 D CA 1.973 55.960 54.000 -0.021 0.000 0.836 309 D CB -0.732 40.097 40.800 0.049 0.000 0.951 309 D HN 0.419 nan 8.370 nan 0.000 0.449 310 N N 0.130 118.786 118.700 -0.075 0.000 2.109 310 N HA -0.055 4.677 4.740 -0.013 0.000 0.188 310 N C 1.711 177.154 175.510 -0.112 0.000 1.034 310 N CA 0.613 53.616 53.050 -0.079 0.000 0.846 310 N CB -0.259 38.199 38.487 -0.047 0.000 1.010 310 N HN 0.238 nan 8.380 nan 0.000 0.425 311 L N -1.574 119.572 121.223 -0.129 0.000 2.675 311 L HA 0.269 4.602 4.340 -0.013 0.000 0.239 311 L C 0.098 176.843 176.870 -0.209 0.000 1.151 311 L CA 0.476 55.234 54.840 -0.136 0.000 0.905 311 L CB 0.255 42.260 42.059 -0.090 0.000 1.057 311 L HN -0.085 nan 8.230 nan 0.000 0.435 312 V N -0.307 119.420 119.914 -0.312 0.000 3.070 312 V HA 0.206 4.319 4.120 -0.013 0.000 0.355 312 V C 1.072 177.013 176.094 -0.254 0.000 1.400 312 V CA 0.001 62.084 62.300 -0.361 0.000 1.170 312 V CB 0.526 31.980 31.823 -0.615 0.000 1.169 312 V HN 0.391 nan 8.190 nan 0.000 0.554 313 K N -0.914 119.382 120.400 -0.174 0.000 2.424 313 K HA 0.325 4.638 4.320 -0.013 0.000 0.200 313 K C 0.635 177.187 176.600 -0.081 0.000 1.279 313 K CA 0.338 56.560 56.287 -0.108 0.000 0.918 313 K CB 1.344 33.793 32.500 -0.085 0.000 1.287 313 K HN 0.206 nan 8.250 nan 0.000 0.502 314 V N 0.000 119.864 119.914 -0.083 0.000 2.409 314 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 314 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 314 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556