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 3jxv_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSVRDIAKDG GIFKKILKEG DKWENPKDPD EVFVKYEARL EDGTVVSKSE DATA SEQUENCE GVEFTVKDGH LCPALAKAVK TMKKGEKVLL AVKPQYGFGE MGRPAAGXXG DATA SEQUENCE AVPPNASLVI DLELVSWKTV TEIGDDKKIL KKVLKE?EGY ERPNEGAVVT DATA SEQUENCE VKITGKLQDG TVFLKKGHDE QEPFEFKTDE EAVIEGLDRA VLNMKKGEVA DATA SEQUENCE LVTIPPEYAY GSTESKQDAI VPPNSTVIYE VELVSFVKD 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 148 T HA 0.000 nan 4.350 nan 0.000 0.228 148 T C 0.000 174.708 174.700 0.013 0.000 1.109 148 T CA 0.000 62.106 62.100 0.010 0.000 1.349 148 T CB 0.000 68.873 68.868 0.008 0.000 0.612 149 S N 1.200 116.911 115.700 0.018 0.000 2.549 149 S HA 0.611 5.080 4.470 -0.001 0.000 0.279 149 S C -0.310 174.308 174.600 0.029 0.000 1.321 149 S CA -0.477 57.737 58.200 0.024 0.000 1.054 149 S CB 0.541 63.755 63.200 0.024 0.000 0.899 149 S HN 0.771 nan 8.310 nan 0.000 0.497 150 V N 5.546 125.485 119.914 0.041 0.000 2.532 150 V HA 0.433 4.552 4.120 -0.001 0.000 0.294 150 V C -0.511 175.647 176.094 0.106 0.000 1.036 150 V CA -0.844 61.499 62.300 0.071 0.000 0.876 150 V CB 1.640 33.495 31.823 0.052 0.000 1.012 150 V HN 0.697 nan 8.190 nan 0.000 0.432 151 R N 2.031 122.590 120.500 0.098 0.000 2.514 151 R HA 0.426 4.765 4.340 -0.001 0.000 0.301 151 R C -0.744 175.580 176.300 0.040 0.000 0.962 151 R CA -0.763 55.374 56.100 0.061 0.000 0.882 151 R CB 2.171 32.468 30.300 -0.004 0.000 1.143 151 R HN 0.740 nan 8.270 nan 0.000 0.452 152 D N 3.786 124.180 120.400 -0.009 0.000 2.522 152 D HA 0.074 4.713 4.640 -0.001 0.000 0.218 152 D C 1.474 177.646 176.300 -0.215 0.000 1.149 152 D CA -0.327 53.536 54.000 -0.228 0.000 0.981 152 D CB 0.115 40.807 40.800 -0.180 0.000 1.041 152 D HN 0.608 nan 8.370 nan 0.000 0.518 153 I N -0.031 120.395 120.570 -0.241 0.000 2.761 153 I HA 0.048 4.217 4.170 -0.001 0.000 0.261 153 I C 1.546 177.522 176.117 -0.234 0.000 1.198 153 I CA 0.467 61.647 61.300 -0.200 0.000 1.482 153 I CB 0.017 37.903 38.000 -0.191 0.000 1.100 153 I HN 0.228 nan 8.210 nan 0.000 0.445 154 A N 1.004 123.627 122.820 -0.328 0.000 2.147 154 A HA 0.110 4.429 4.320 -0.001 0.000 0.211 154 A C 1.321 178.796 177.584 -0.182 0.000 1.160 154 A CA 0.148 51.990 52.037 -0.325 0.000 0.781 154 A CB -0.252 18.384 19.000 -0.607 0.000 0.842 154 A HN 0.483 nan 8.150 nan 0.000 0.475 155 K N -0.953 119.338 120.400 -0.182 0.000 3.161 155 K HA -0.168 4.152 4.320 -0.001 0.000 0.270 155 K C -0.546 176.005 176.600 -0.081 0.000 1.115 155 K CA 0.870 57.092 56.287 -0.110 0.000 0.789 155 K CB -1.076 31.384 32.500 -0.066 0.000 1.256 155 K HN 0.471 nan 8.250 nan 0.000 0.492 156 D N -1.728 118.597 120.400 -0.125 0.000 2.401 156 D HA 0.134 4.773 4.640 -0.001 0.000 0.269 156 D C 1.268 177.517 176.300 -0.086 0.000 1.117 156 D CA 1.069 55.036 54.000 -0.055 0.000 0.829 156 D CB 0.655 41.473 40.800 0.031 0.000 1.350 156 D HN 0.335 nan 8.370 nan 0.000 0.529 157 G N 0.790 109.429 108.800 -0.269 0.000 2.196 157 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.268 157 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.268 157 G C 1.396 176.080 174.900 -0.360 0.000 0.975 157 G CA 1.059 45.916 45.100 -0.405 0.000 0.648 157 G HN 0.485 nan 8.290 nan 0.000 0.538 158 G N -0.068 108.618 108.800 -0.191 0.000 2.476 158 G HA2 0.172 4.131 3.960 -0.001 0.000 0.218 158 G HA3 0.172 4.131 3.960 -0.001 0.000 0.218 158 G C 0.702 175.510 174.900 -0.153 0.000 1.164 158 G CA 1.183 46.310 45.100 0.045 0.000 0.768 158 G HN 0.833 nan 8.290 nan 0.000 0.560 159 I N -0.631 119.655 120.570 -0.474 0.000 2.512 159 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 159 I C -1.514 174.314 176.117 -0.483 0.000 1.069 159 I CA -0.811 60.264 61.300 -0.375 0.000 1.056 159 I CB 2.467 40.225 38.000 -0.404 0.000 1.229 159 I HN -0.162 nan 8.210 nan 0.000 0.429 160 F N 5.266 125.181 119.950 -0.059 0.000 2.411 160 F HA 0.435 4.961 4.527 -0.001 0.000 0.352 160 F C 0.354 176.127 175.800 -0.046 0.000 1.123 160 F CA -0.651 57.320 58.000 -0.048 0.000 1.044 160 F CB 1.516 40.501 39.000 -0.024 0.000 1.135 160 F HN 0.286 nan 8.300 nan 0.000 0.461 161 K N 4.656 125.112 120.400 0.092 0.000 2.211 161 K HA 0.307 4.627 4.320 -0.001 0.000 0.275 161 K C -0.741 175.900 176.600 0.067 0.000 1.024 161 K CA -0.649 55.668 56.287 0.049 0.000 0.887 161 K CB 0.918 33.412 32.500 -0.011 0.000 1.084 161 K HN 0.645 nan 8.250 nan 0.000 0.463 162 K N 6.920 127.353 120.400 0.055 0.000 2.339 162 K HA 0.246 4.566 4.320 -0.001 0.000 0.264 162 K C -0.676 175.940 176.600 0.026 0.000 0.986 162 K CA -0.566 55.745 56.287 0.040 0.000 0.866 162 K CB 0.792 33.312 32.500 0.034 0.000 1.103 162 K HN 0.641 nan 8.250 nan 0.000 0.441 163 I N 7.092 127.675 120.570 0.021 0.000 2.421 163 I HA -0.011 4.158 4.170 -0.001 0.000 0.291 163 I C 1.059 177.187 176.117 0.018 0.000 1.089 163 I CA -0.098 61.212 61.300 0.017 0.000 1.354 163 I CB 0.675 38.684 38.000 0.015 0.000 1.413 163 I HN 0.661 nan 8.210 nan 0.000 0.513 164 L N 5.611 126.845 121.223 0.018 0.000 2.416 164 L HA 0.185 4.525 4.340 -0.001 0.000 0.216 164 L C 0.841 177.722 176.870 0.018 0.000 1.098 164 L CA 0.554 55.404 54.840 0.018 0.000 0.840 164 L CB -0.115 41.955 42.059 0.018 0.000 0.981 164 L HN 0.519 nan 8.230 nan 0.000 0.462 165 K N 0.848 121.260 120.400 0.020 0.000 2.588 165 K HA 0.259 4.579 4.320 -0.001 0.000 0.250 165 K C -0.947 175.667 176.600 0.024 0.000 0.972 165 K CA -0.436 55.864 56.287 0.022 0.000 0.821 165 K CB 1.760 34.273 32.500 0.021 0.000 1.249 165 K HN -0.084 nan 8.250 nan 0.000 0.442 166 E N 1.446 121.663 120.200 0.028 0.000 2.373 166 E HA 0.159 4.508 4.350 -0.001 0.000 0.267 166 E C 0.365 176.988 176.600 0.039 0.000 1.032 166 E CA -0.297 56.122 56.400 0.032 0.000 0.889 166 E CB 1.029 30.752 29.700 0.038 0.000 0.984 166 E HN 0.680 nan 8.360 nan 0.000 0.425 167 G N 1.877 110.702 108.800 0.043 0.000 2.535 167 G HA2 0.135 4.095 3.960 -0.001 0.000 0.303 167 G HA3 0.135 4.095 3.960 -0.001 0.000 0.303 167 G C -0.495 174.446 174.900 0.068 0.000 1.237 167 G CA -0.517 44.617 45.100 0.058 0.000 0.986 167 G HN 0.405 nan 8.290 nan 0.000 0.494 168 D N 0.049 120.496 120.400 0.077 0.000 2.225 168 D HA 0.498 5.138 4.640 -0.001 0.000 0.249 168 D C 0.408 176.771 176.300 0.105 0.000 1.052 168 D CA 0.231 54.278 54.000 0.078 0.000 0.909 168 D CB 1.659 42.492 40.800 0.055 0.000 1.186 168 D HN 0.467 nan 8.370 nan 0.000 0.431 169 K N -0.231 120.244 120.400 0.125 0.000 2.701 169 K HA -0.179 4.140 4.320 -0.001 0.000 0.829 169 K C -0.223 176.539 176.600 0.271 0.000 2.061 169 K CA 0.193 56.582 56.287 0.170 0.000 1.347 169 K CB -0.880 31.700 32.500 0.134 0.000 2.525 169 K HN 0.603 nan 8.250 nan 0.000 0.243 170 W N 1.242 122.587 121.300 0.075 0.000 2.975 170 W HA 0.173 4.833 4.660 -0.001 0.000 0.316 170 W C -0.420 176.164 176.519 0.108 0.000 1.131 170 W CA 0.289 57.678 57.345 0.074 0.000 1.624 170 W CB 0.637 30.128 29.460 0.052 0.000 1.038 170 W HN 0.481 nan 8.180 nan 0.000 0.571 171 E N 1.943 122.223 120.200 0.133 0.000 2.331 171 E HA 0.143 4.492 4.350 -0.001 0.000 0.272 171 E C -0.376 176.290 176.600 0.110 0.000 1.036 171 E CA 0.209 56.699 56.400 0.151 0.000 0.864 171 E CB 0.575 30.482 29.700 0.345 0.000 1.035 171 E HN -0.089 nan 8.360 nan 0.000 0.408 172 N N 2.286 120.924 118.700 -0.103 0.000 2.292 172 N HA 0.447 5.186 4.740 -0.001 0.000 0.303 172 N C -2.584 172.563 175.510 -0.606 0.000 1.140 172 N CA -1.827 50.980 53.050 -0.405 0.000 0.788 172 N CB 1.163 39.424 38.487 -0.377 0.000 1.361 172 N HN 0.222 nan 8.380 nan 0.000 0.489 173 P HA 0.235 nan 4.420 nan 0.000 0.274 173 P C -0.647 176.366 177.300 -0.478 0.000 1.246 173 P CA -0.079 62.364 63.100 -1.095 0.000 0.795 173 P CB 1.348 32.249 31.700 -1.331 0.000 1.006 174 K N 0.276 120.502 120.400 -0.290 0.000 2.352 174 K HA 0.231 4.550 4.320 -0.001 0.000 0.240 174 K C 0.751 177.281 176.600 -0.116 0.000 1.017 174 K CA -0.735 55.460 56.287 -0.153 0.000 0.851 174 K CB 0.763 33.219 32.500 -0.073 0.000 1.261 174 K HN 0.152 nan 8.250 nan 0.000 0.451 175 D N 1.393 121.751 120.400 -0.070 0.000 2.170 175 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 175 D C -1.014 175.274 176.300 -0.019 0.000 1.004 175 D CA 1.770 55.748 54.000 -0.037 0.000 0.860 175 D CB -0.860 39.930 40.800 -0.016 0.000 0.931 175 D HN 0.380 nan 8.370 nan 0.000 0.448 176 P HA 0.073 nan 4.420 nan 0.000 0.245 176 P C -0.191 177.116 177.300 0.012 0.000 1.206 176 P CA 0.341 63.447 63.100 0.011 0.000 0.781 176 P CB 0.252 31.964 31.700 0.021 0.000 0.994 177 D N 0.610 121.003 120.400 -0.012 0.000 2.358 177 D HA 0.102 4.741 4.640 -0.001 0.000 0.244 177 D C 0.233 176.525 176.300 -0.014 0.000 1.163 177 D CA 0.100 54.113 54.000 0.021 0.000 0.945 177 D CB 0.812 41.610 40.800 -0.004 0.000 1.152 177 D HN 0.056 nan 8.370 nan 0.000 0.451 178 E N 0.748 120.971 120.200 0.038 0.000 2.129 178 E HA 0.402 4.752 4.350 -0.001 0.000 0.268 178 E C -0.855 175.749 176.600 0.007 0.000 0.900 178 E CA -0.757 55.636 56.400 -0.011 0.000 0.755 178 E CB 0.903 30.622 29.700 0.032 0.000 1.117 178 E HN 0.253 nan 8.360 nan 0.000 0.410 179 V N 1.972 121.768 119.914 -0.197 0.000 2.834 179 V HA 0.642 4.762 4.120 -0.001 0.000 0.313 179 V C -0.667 175.428 176.094 0.002 0.000 1.060 179 V CA -0.899 61.333 62.300 -0.112 0.000 0.989 179 V CB 1.248 32.837 31.823 -0.389 0.000 1.041 179 V HN 0.618 nan 8.190 nan 0.000 0.459 180 F N 4.258 124.193 119.950 -0.024 0.000 2.507 180 F HA 0.805 5.331 4.527 -0.001 0.000 0.328 180 F C -0.473 175.365 175.800 0.063 0.000 1.136 180 F CA -0.971 57.041 58.000 0.019 0.000 0.930 180 F CB 1.478 40.502 39.000 0.040 0.000 1.166 180 F HN 0.727 nan 8.300 nan 0.000 0.436 181 V N 2.675 122.482 119.914 -0.178 0.000 3.141 181 V HA 0.734 4.853 4.120 -0.001 0.000 0.312 181 V C -1.314 174.660 176.094 -0.200 0.000 1.157 181 V CA -1.157 61.060 62.300 -0.138 0.000 1.041 181 V CB 2.195 34.111 31.823 0.156 0.000 1.071 181 V HN 0.723 nan 8.190 nan 0.000 0.441 182 K N 1.275 121.611 120.400 -0.106 0.000 2.395 182 K HA 0.828 5.147 4.320 -0.001 0.000 0.247 182 K C -1.710 174.950 176.600 0.100 0.000 0.973 182 K CA -0.618 55.623 56.287 -0.076 0.000 0.828 182 K CB 2.340 34.757 32.500 -0.139 0.000 1.272 182 K HN 0.981 nan 8.250 nan 0.000 0.439 183 Y N -1.970 118.330 120.300 -0.000 0.000 2.677 183 Y HA 0.480 5.029 4.550 -0.001 0.000 0.334 183 Y C -1.666 174.254 175.900 0.033 0.000 1.196 183 Y CA -1.122 56.993 58.100 0.025 0.000 1.059 183 Y CB 1.644 40.136 38.460 0.054 0.000 1.315 183 Y HN 0.605 nan 8.280 nan 0.000 0.455 184 E N 1.749 122.068 120.200 0.198 0.000 2.263 184 E HA 0.767 5.116 4.350 -0.001 0.000 0.268 184 E C -1.723 175.028 176.600 0.251 0.000 0.884 184 E CA -1.102 55.387 56.400 0.149 0.000 0.766 184 E CB 1.832 31.562 29.700 0.050 0.000 1.196 184 E HN 1.035 nan 8.360 nan 0.000 0.416 185 A N 4.905 127.899 122.820 0.291 0.000 2.318 185 A HA 0.733 5.052 4.320 -0.001 0.000 0.324 185 A C -0.635 177.036 177.584 0.144 0.000 1.170 185 A CA -0.605 51.565 52.037 0.221 0.000 0.810 185 A CB 0.888 20.038 19.000 0.250 0.000 1.198 185 A HN 0.684 nan 8.150 nan 0.000 0.484 186 R N 1.506 122.071 120.500 0.109 0.000 2.837 186 R HA 0.590 4.930 4.340 -0.001 0.000 0.271 186 R C -0.871 175.472 176.300 0.072 0.000 0.993 186 R CA -0.864 55.282 56.100 0.077 0.000 0.931 186 R CB 1.664 32.000 30.300 0.060 0.000 1.206 186 R HN 0.677 nan 8.270 nan 0.000 0.474 187 L N 1.729 122.984 121.223 0.053 0.000 2.475 187 L HA 0.100 4.439 4.340 -0.001 0.000 0.253 187 L C 1.674 178.569 176.870 0.042 0.000 1.198 187 L CA -0.107 54.761 54.840 0.047 0.000 0.814 187 L CB 0.476 42.553 42.059 0.029 0.000 1.134 187 L HN 0.685 nan 8.230 nan 0.000 0.478 188 E N 0.918 121.141 120.200 0.039 0.000 2.209 188 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 188 E C 0.723 177.338 176.600 0.025 0.000 0.993 188 E CA 1.383 57.803 56.400 0.033 0.000 0.819 188 E CB -0.235 29.483 29.700 0.030 0.000 0.745 188 E HN 0.721 nan 8.360 nan 0.000 0.477 189 D N -0.393 120.020 120.400 0.022 0.000 2.336 189 D HA 0.058 4.698 4.640 -0.001 0.000 0.229 189 D C 1.289 177.599 176.300 0.017 0.000 1.061 189 D CA 0.653 54.662 54.000 0.016 0.000 0.875 189 D CB 0.277 41.084 40.800 0.012 0.000 0.904 189 D HN 0.232 nan 8.370 nan 0.000 0.525 190 G N -0.621 108.192 108.800 0.022 0.000 2.195 190 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.246 190 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.246 190 G C 0.457 175.370 174.900 0.022 0.000 0.984 190 G CA 0.168 45.282 45.100 0.022 0.000 0.633 190 G HN 0.440 nan 8.290 nan 0.000 0.525 191 T N 1.492 116.058 114.554 0.019 0.000 2.867 191 T HA 0.395 4.744 4.350 -0.001 0.000 0.297 191 T C 0.640 175.355 174.700 0.025 0.000 0.989 191 T CA 0.214 62.324 62.100 0.016 0.000 1.159 191 T CB 1.946 70.820 68.868 0.010 0.000 0.928 191 T HN 0.444 nan 8.240 nan 0.000 0.538 192 V N 5.604 125.532 119.914 0.023 0.000 2.406 192 V HA 0.130 4.249 4.120 -0.001 0.000 0.272 192 V C 1.296 177.409 176.094 0.031 0.000 1.043 192 V CA -0.121 62.199 62.300 0.034 0.000 0.915 192 V CB 1.077 32.915 31.823 0.026 0.000 0.988 192 V HN 0.895 nan 8.190 nan 0.000 0.466 193 V N 1.875 121.818 119.914 0.048 0.000 3.431 193 V HA 0.414 4.533 4.120 -0.001 0.000 0.253 193 V C 0.645 176.774 176.094 0.059 0.000 1.184 193 V CA 0.681 62.998 62.300 0.027 0.000 1.104 193 V CB 0.695 32.516 31.823 -0.003 0.000 0.799 193 V HN 0.686 nan 8.190 nan 0.000 0.462 194 S N -0.605 115.172 115.700 0.127 0.000 2.565 194 S HA 0.687 5.156 4.470 -0.001 0.000 0.269 194 S C -1.337 173.361 174.600 0.163 0.000 1.153 194 S CA -0.699 57.612 58.200 0.186 0.000 0.835 194 S CB 2.193 65.583 63.200 0.316 0.000 1.122 194 S HN 0.548 nan 8.310 nan 0.000 0.462 195 K N 0.785 121.163 120.400 -0.038 0.000 2.562 195 K HA 0.611 4.930 4.320 -0.001 0.000 0.267 195 K C -1.983 174.290 176.600 -0.544 0.000 0.938 195 K CA -0.469 55.618 56.287 -0.333 0.000 0.840 195 K CB 1.963 34.378 32.500 -0.141 0.000 1.390 195 K HN 0.564 nan 8.250 nan 0.000 0.428 196 S N 1.527 116.752 115.700 -0.792 0.000 2.546 196 S HA 0.258 4.728 4.470 -0.001 0.000 0.272 196 S C -0.608 173.817 174.600 -0.291 0.000 1.140 196 S CA -0.558 57.370 58.200 -0.454 0.000 0.920 196 S CB 1.581 64.514 63.200 -0.446 0.000 1.083 196 S HN 0.697 nan 8.310 nan 0.000 0.476 197 E N 2.039 122.155 120.200 -0.140 0.000 2.476 197 E HA 0.335 4.685 4.350 -0.001 0.000 0.191 197 E C 0.474 177.038 176.600 -0.061 0.000 1.064 197 E CA 0.076 56.424 56.400 -0.087 0.000 0.866 197 E CB 0.595 30.273 29.700 -0.036 0.000 0.952 197 E HN 0.775 nan 8.360 nan 0.000 0.492 198 G N 0.628 109.401 108.800 -0.046 0.000 1.932 198 G HA2 0.251 4.210 3.960 -0.001 0.000 0.260 198 G HA3 0.251 4.210 3.960 -0.001 0.000 0.260 198 G C -1.779 173.256 174.900 0.225 0.000 1.708 198 G CA -0.597 44.502 45.100 -0.002 0.000 0.912 198 G HN 0.049 nan 8.290 nan 0.000 0.710 199 V N 1.773 121.815 119.914 0.213 0.000 3.012 199 V HA 0.815 4.935 4.120 -0.001 0.000 0.307 199 V C -0.857 175.445 176.094 0.348 0.000 1.166 199 V CA -0.805 61.644 62.300 0.248 0.000 0.974 199 V CB 2.193 34.052 31.823 0.060 0.000 1.040 199 V HN 0.802 nan 8.190 nan 0.000 0.428 200 E N 4.489 124.868 120.200 0.298 0.000 2.202 200 E HA 0.727 5.076 4.350 -0.001 0.000 0.272 200 E C -1.511 175.248 176.600 0.265 0.000 0.951 200 E CA -0.374 56.172 56.400 0.244 0.000 0.813 200 E CB 2.311 32.100 29.700 0.149 0.000 1.151 200 E HN 0.590 nan 8.360 nan 0.000 0.398 201 F N -2.239 117.752 119.950 0.068 0.000 2.686 201 F HA 0.455 4.981 4.527 -0.001 0.000 0.311 201 F C -0.690 175.150 175.800 0.066 0.000 1.128 201 F CA -1.161 56.877 58.000 0.064 0.000 0.946 201 F CB 0.999 40.042 39.000 0.072 0.000 1.336 201 F HN 0.050 nan 8.300 nan 0.000 0.457 202 T N 1.962 116.636 114.554 0.199 0.000 2.794 202 T HA 0.267 4.616 4.350 -0.001 0.000 0.296 202 T C 1.261 176.063 174.700 0.170 0.000 0.949 202 T CA -0.494 61.658 62.100 0.087 0.000 1.101 202 T CB 1.571 70.504 68.868 0.107 0.000 0.905 202 T HN 0.600 nan 8.240 nan 0.000 0.516 203 V N 4.559 124.468 119.914 -0.008 0.000 2.231 203 V HA -0.302 3.818 4.120 -0.001 0.000 0.250 203 V C 2.660 178.849 176.094 0.159 0.000 1.058 203 V CA 2.150 64.487 62.300 0.061 0.000 1.022 203 V CB -0.670 31.105 31.823 -0.080 0.000 0.640 203 V HN 0.947 nan 8.190 nan 0.000 0.445 204 K N -0.070 120.380 120.400 0.083 0.000 2.280 204 K HA -0.213 4.107 4.320 -0.001 0.000 0.202 204 K C 1.359 178.010 176.600 0.084 0.000 1.047 204 K CA 1.968 58.295 56.287 0.067 0.000 0.942 204 K CB -0.429 32.095 32.500 0.040 0.000 0.739 204 K HN 0.437 nan 8.250 nan 0.000 0.457 205 D N 1.132 121.609 120.400 0.128 0.000 2.289 205 D HA 0.071 4.711 4.640 -0.001 0.000 0.207 205 D C 0.993 177.350 176.300 0.095 0.000 0.966 205 D CA 1.148 55.216 54.000 0.112 0.000 0.868 205 D CB 0.171 41.050 40.800 0.132 0.000 0.943 205 D HN 0.483 nan 8.370 nan 0.000 0.514 206 G N 0.223 109.119 108.800 0.159 0.000 2.846 206 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.660 206 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.660 206 G C -0.670 174.042 174.900 -0.313 0.000 1.464 206 G CA -0.355 44.719 45.100 -0.043 0.000 0.891 206 G HN 0.429 nan 8.290 nan 0.000 0.552 207 H N 0.278 118.867 119.070 -0.802 0.000 3.029 207 H HA 0.454 5.010 4.556 -0.001 0.000 0.358 207 H C 0.866 175.868 175.328 -0.543 0.000 1.129 207 H CA 0.188 55.779 56.048 -0.761 0.000 1.230 207 H CB 1.420 30.369 29.762 -1.356 0.000 1.827 207 H HN 1.904 nan 8.280 nan 0.000 0.530 208 L N 3.053 123.771 121.223 -0.841 0.000 3.470 208 L HA -0.343 3.997 4.340 -0.001 0.000 0.128 208 L C -0.637 175.986 176.870 -0.412 0.000 4.405 208 L CA 2.676 57.206 54.840 -0.518 0.000 0.603 208 L CB -1.583 40.179 42.059 -0.495 0.000 3.528 208 L HN 0.921 nan 8.230 nan 0.000 0.821 209 C N -6.502 112.508 119.300 -0.484 0.000 3.311 209 C HA 0.648 5.107 4.460 -0.001 0.000 0.325 209 C C -1.507 173.271 174.990 -0.354 0.000 1.352 209 C CA -0.535 58.134 59.018 -0.582 0.000 1.308 209 C CB 0.557 27.725 27.740 -0.953 0.000 1.619 209 C HN 0.325 nan 8.230 nan 0.000 0.469 210 P HA -0.093 nan 4.420 nan 0.000 0.218 210 P C 1.614 178.866 177.300 -0.080 0.000 1.146 210 P CA 2.911 65.949 63.100 -0.104 0.000 0.820 210 P CB -0.065 31.636 31.700 0.003 0.000 0.778 211 A N -1.339 121.417 122.820 -0.107 0.000 2.019 211 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 211 A C 1.992 179.505 177.584 -0.120 0.000 1.164 211 A CA 1.252 53.219 52.037 -0.116 0.000 0.644 211 A CB -1.378 17.562 19.000 -0.101 0.000 0.805 211 A HN 0.097 nan 8.150 nan 0.000 0.449 212 L N -0.617 120.522 121.223 -0.140 0.000 2.027 212 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 212 L C 2.958 179.854 176.870 0.044 0.000 1.074 212 L CA 1.920 56.711 54.840 -0.081 0.000 0.745 212 L CB -0.773 41.171 42.059 -0.192 0.000 0.898 212 L HN 0.370 nan 8.230 nan 0.000 0.433 213 A N -0.971 121.878 122.820 0.047 0.000 1.872 213 A HA -0.173 4.146 4.320 -0.001 0.000 0.214 213 A C 2.308 179.894 177.584 0.003 0.000 1.187 213 A CA 1.344 53.464 52.037 0.138 0.000 0.614 213 A CB -0.362 18.721 19.000 0.138 0.000 0.826 213 A HN 0.307 nan 8.150 nan 0.000 0.442 214 K N -0.151 120.217 120.400 -0.053 0.000 2.020 214 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 214 K C 2.367 178.893 176.600 -0.123 0.000 1.050 214 K CA 1.398 57.619 56.287 -0.111 0.000 0.929 214 K CB -0.470 31.919 32.500 -0.185 0.000 0.714 214 K HN 0.445 nan 8.250 nan 0.000 0.443 215 A N 1.462 124.216 122.820 -0.110 0.000 1.859 215 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 215 A C 2.452 179.975 177.584 -0.102 0.000 1.198 215 A CA 2.434 54.411 52.037 -0.100 0.000 0.629 215 A CB -1.133 17.825 19.000 -0.070 0.000 0.830 215 A HN 0.250 nan 8.150 nan 0.000 0.446 216 V N -2.014 117.853 119.914 -0.078 0.000 2.490 216 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 216 V C 1.823 177.774 176.094 -0.239 0.000 1.061 216 V CA 2.377 64.593 62.300 -0.140 0.000 1.064 216 V CB -0.993 30.750 31.823 -0.132 0.000 0.670 216 V HN 0.511 nan 8.190 nan 0.000 0.461 217 K N 1.246 121.523 120.400 -0.206 0.000 2.519 217 K HA -0.039 4.280 4.320 -0.001 0.000 0.196 217 K C 1.717 178.174 176.600 -0.238 0.000 1.041 217 K CA 1.478 57.620 56.287 -0.242 0.000 0.954 217 K CB -0.273 32.123 32.500 -0.173 0.000 0.774 217 K HN 0.842 nan 8.250 nan 0.000 0.480 218 T N -2.985 111.443 114.554 -0.209 0.000 3.040 218 T HA 0.300 4.649 4.350 -0.001 0.000 0.266 218 T C 0.449 175.033 174.700 -0.195 0.000 1.005 218 T CA -0.420 61.564 62.100 -0.194 0.000 0.906 218 T CB 0.155 68.933 68.868 -0.149 0.000 1.082 218 T HN -0.131 nan 8.240 nan 0.000 0.531 219 M N 1.191 120.665 119.600 -0.210 0.000 2.598 219 M HA 0.561 5.040 4.480 -0.001 0.000 0.317 219 M C -0.353 175.851 176.300 -0.160 0.000 1.201 219 M CA -0.815 54.392 55.300 -0.154 0.000 0.971 219 M CB 2.357 34.887 32.600 -0.117 0.000 1.657 219 M HN -0.074 nan 8.290 nan 0.000 0.470 220 K N 0.602 120.974 120.400 -0.047 0.000 2.211 220 K HA 0.407 4.726 4.320 -0.001 0.000 0.237 220 K C -0.680 176.041 176.600 0.201 0.000 1.002 220 K CA -1.018 55.313 56.287 0.073 0.000 0.885 220 K CB 1.406 33.936 32.500 0.050 0.000 1.136 220 K HN 0.455 nan 8.250 nan 0.000 0.448 221 K N 0.643 121.255 120.400 0.353 0.000 2.453 221 K HA -0.058 4.262 4.320 -0.001 0.000 0.280 221 K C 0.529 177.212 176.600 0.139 0.000 1.045 221 K CA 1.282 57.741 56.287 0.287 0.000 1.059 221 K CB -0.168 32.396 32.500 0.106 0.000 0.901 221 K HN 0.807 nan 8.250 nan 0.000 0.475 222 G N 2.877 111.747 108.800 0.116 0.000 2.199 222 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.254 222 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.254 222 G C 0.048 174.980 174.900 0.054 0.000 0.982 222 G CA 0.394 45.534 45.100 0.067 0.000 0.632 222 G HN 0.729 nan 8.290 nan 0.000 0.529 223 E N 0.988 121.223 120.200 0.059 0.000 2.414 223 E HA 0.404 4.753 4.350 -0.001 0.000 0.263 223 E C 0.113 176.728 176.600 0.025 0.000 1.000 223 E CA 0.264 56.685 56.400 0.034 0.000 0.914 223 E CB 0.219 29.930 29.700 0.019 0.000 0.948 223 E HN 0.369 nan 8.360 nan 0.000 0.444 224 K N 3.214 123.627 120.400 0.021 0.000 2.397 224 K HA 0.403 4.723 4.320 -0.001 0.000 0.253 224 K C -1.031 175.581 176.600 0.020 0.000 0.932 224 K CA -0.822 55.477 56.287 0.021 0.000 0.795 224 K CB 1.984 34.496 32.500 0.020 0.000 1.159 224 K HN 0.410 nan 8.250 nan 0.000 0.424 225 V N 0.146 120.075 119.914 0.024 0.000 3.130 225 V HA 0.655 4.774 4.120 -0.001 0.000 0.310 225 V C -1.433 174.680 176.094 0.032 0.000 1.158 225 V CA -1.174 61.140 62.300 0.023 0.000 1.029 225 V CB 1.970 33.802 31.823 0.014 0.000 1.057 225 V HN 0.724 nan 8.190 nan 0.000 0.436 226 L N 2.292 123.535 121.223 0.034 0.000 2.349 226 L HA 0.654 4.993 4.340 -0.001 0.000 0.278 226 L C -1.044 175.854 176.870 0.046 0.000 0.996 226 L CA -0.525 54.340 54.840 0.041 0.000 0.825 226 L CB 1.348 43.429 42.059 0.037 0.000 1.243 226 L HN 0.724 nan 8.230 nan 0.000 0.412 227 L N 4.997 126.248 121.223 0.046 0.000 2.289 227 L HA 0.667 5.006 4.340 -0.001 0.000 0.285 227 L C 0.174 177.087 176.870 0.072 0.000 1.049 227 L CA -0.539 54.329 54.840 0.047 0.000 0.804 227 L CB 1.583 43.649 42.059 0.012 0.000 1.195 227 L HN 0.679 nan 8.230 nan 0.000 0.428 228 A N 4.190 127.081 122.820 0.118 0.000 2.249 228 A HA 0.685 5.004 4.320 -0.001 0.000 0.314 228 A C -0.534 177.136 177.584 0.144 0.000 1.290 228 A CA -0.431 51.692 52.037 0.143 0.000 0.893 228 A CB 0.786 19.905 19.000 0.198 0.000 1.165 228 A HN 0.432 nan 8.150 nan 0.000 0.530 229 V N 4.255 124.230 119.914 0.102 0.000 2.487 229 V HA 0.335 4.454 4.120 -0.001 0.000 0.298 229 V C -0.192 175.964 176.094 0.104 0.000 1.028 229 V CA -1.056 61.294 62.300 0.083 0.000 0.860 229 V CB 1.678 33.530 31.823 0.048 0.000 0.991 229 V HN 0.850 nan 8.190 nan 0.000 0.427 230 K N 5.147 125.623 120.400 0.126 0.000 2.168 230 K HA 0.344 4.663 4.320 -0.001 0.000 0.258 230 K C -1.702 174.939 176.600 0.067 0.000 1.010 230 K CA -2.163 54.187 56.287 0.105 0.000 0.929 230 K CB 1.035 33.601 32.500 0.111 0.000 0.998 230 K HN 0.236 nan 8.250 nan 0.000 0.479 231 P HA -0.131 nan 4.420 nan 0.000 0.218 231 P C 0.856 178.114 177.300 -0.070 0.000 1.148 231 P CA 1.282 64.387 63.100 0.009 0.000 0.822 231 P CB 0.345 32.055 31.700 0.016 0.000 0.784 232 Q N -1.415 118.304 119.800 -0.134 0.000 2.173 232 Q HA -0.186 4.154 4.340 -0.001 0.000 0.208 232 Q C 1.290 176.980 176.000 -0.517 0.000 0.989 232 Q CA 1.718 57.314 55.803 -0.345 0.000 0.872 232 Q CB -0.990 27.464 28.738 -0.475 0.000 0.909 232 Q HN 0.426 nan 8.270 nan 0.000 0.420 233 Y N -1.469 118.771 120.300 -0.101 0.000 2.507 233 Y HA 0.382 4.932 4.550 -0.001 0.000 0.254 233 Y C 1.272 177.045 175.900 -0.212 0.000 1.171 233 Y CA 0.015 58.029 58.100 -0.144 0.000 1.238 233 Y CB 0.431 38.814 38.460 -0.128 0.000 1.148 233 Y HN 0.085 nan 8.280 nan 0.000 0.525 234 G N -1.020 107.711 108.800 -0.116 0.000 3.374 234 G HA2 0.111 4.070 3.960 -0.001 0.000 0.200 234 G HA3 0.111 4.070 3.960 -0.001 0.000 0.200 234 G C 0.070 174.696 174.900 -0.457 0.000 1.801 234 G CA -0.198 44.749 45.100 -0.255 0.000 0.842 234 G HN 0.097 nan 8.290 nan 0.000 0.688 235 F N 1.666 121.594 119.950 -0.038 0.000 2.653 235 F HA 0.416 4.942 4.527 -0.001 0.000 0.304 235 F C 1.681 177.453 175.800 -0.047 0.000 1.092 235 F CA 0.197 58.169 58.000 -0.045 0.000 1.279 235 F CB 0.539 39.516 39.000 -0.039 0.000 1.044 235 F HN 0.743 nan 8.300 nan 0.000 0.564 236 G N 0.960 109.797 108.800 0.061 0.000 2.564 236 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.273 236 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.273 236 G C 0.898 175.817 174.900 0.031 0.000 1.242 236 G CA 0.490 45.593 45.100 0.005 0.000 0.951 236 G HN 0.324 nan 8.290 nan 0.000 0.564 237 E N -0.494 119.712 120.200 0.009 0.000 2.158 237 E HA 0.029 4.378 4.350 -0.001 0.000 0.191 237 E C 2.855 179.466 176.600 0.018 0.000 0.982 237 E CA 1.146 57.551 56.400 0.009 0.000 0.823 237 E CB -0.137 29.560 29.700 -0.004 0.000 0.766 237 E HN 0.413 nan 8.360 nan 0.000 0.468 238 M N 0.040 119.656 119.600 0.027 0.000 2.296 238 M HA 0.003 4.482 4.480 -0.001 0.000 0.265 238 M C 1.452 177.766 176.300 0.024 0.000 1.064 238 M CA 1.213 56.529 55.300 0.026 0.000 1.109 238 M CB -1.287 31.334 32.600 0.034 0.000 1.396 238 M HN 0.159 nan 8.290 nan 0.000 0.430 239 G N 1.231 110.064 108.800 0.056 0.000 2.633 239 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.263 239 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.263 239 G C -0.093 174.756 174.900 -0.085 0.000 1.310 239 G CA 0.074 45.182 45.100 0.014 0.000 0.914 239 G HN 0.545 nan 8.290 nan 0.000 0.569 240 R N 0.154 120.501 120.500 -0.256 0.000 2.604 240 R HA 0.525 4.864 4.340 -0.001 0.000 0.281 240 R C -2.620 173.544 176.300 -0.227 0.000 1.020 240 R CA -1.739 54.159 56.100 -0.337 0.000 0.899 240 R CB 2.309 32.128 30.300 -0.802 0.000 1.205 240 R HN 0.484 nan 8.270 nan 0.000 0.450 241 P HA 0.130 nan 4.420 nan 0.000 0.272 241 P C -0.780 176.454 177.300 -0.110 0.000 1.230 241 P CA -0.248 62.789 63.100 -0.104 0.000 0.788 241 P CB 0.816 32.475 31.700 -0.070 0.000 0.949 242 A N 1.168 123.940 122.820 -0.080 0.000 2.346 242 A HA 0.533 4.853 4.320 -0.001 0.000 0.252 242 A C 0.947 178.502 177.584 -0.047 0.000 1.089 242 A CA 0.787 52.785 52.037 -0.065 0.000 0.797 242 A CB -0.433 18.538 19.000 -0.047 0.000 1.047 242 A HN 0.698 nan 8.150 nan 0.000 0.494 243 A N -0.079 122.720 122.820 -0.035 0.000 3.552 243 A HA 0.374 4.693 4.320 -0.001 0.000 0.197 243 A C 1.179 178.758 177.584 -0.009 0.000 1.306 243 A CA 0.858 52.883 52.037 -0.020 0.000 1.195 243 A CB -1.073 17.916 19.000 -0.019 0.000 0.849 243 A HN 2.200 nan 8.150 nan 0.000 0.402 248 A N 0.863 123.634 122.820 -0.082 0.000 2.445 248 A HA 0.688 5.008 4.320 -0.001 0.000 0.242 248 A C 0.291 177.798 177.584 -0.127 0.000 1.075 248 A CA -0.080 51.890 52.037 -0.112 0.000 0.777 248 A CB 0.929 19.883 19.000 -0.076 0.000 1.013 248 A HN 1.236 nan 8.150 nan 0.000 0.493 249 V N 4.729 124.529 119.914 -0.190 0.000 2.409 249 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 249 V C -2.245 173.795 176.094 -0.091 0.000 1.020 249 V CA -1.502 60.708 62.300 -0.151 0.000 0.848 249 V CB 1.468 33.126 31.823 -0.274 0.000 0.990 249 V HN 0.789 nan 8.190 nan 0.000 0.430 250 P HA 0.207 nan 4.420 nan 0.000 0.269 250 P C -2.645 174.656 177.300 0.001 0.000 1.215 250 P CA -1.177 61.913 63.100 -0.017 0.000 0.780 250 P CB -0.118 31.580 31.700 -0.003 0.000 0.898 251 P HA -0.034 nan 4.420 nan 0.000 0.265 251 P C -0.017 177.297 177.300 0.023 0.000 1.193 251 P CA 0.715 63.825 63.100 0.017 0.000 0.765 251 P CB -0.069 31.635 31.700 0.006 0.000 0.823 252 N N -1.341 117.378 118.700 0.031 0.000 2.741 252 N HA -0.205 4.535 4.740 -0.001 0.000 0.251 252 N C -0.064 175.468 175.510 0.037 0.000 1.112 252 N CA 1.243 54.309 53.050 0.027 0.000 0.750 252 N CB -1.788 36.708 38.487 0.015 0.000 1.119 252 N HN 0.541 nan 8.380 nan 0.000 0.561 253 A N 0.053 122.904 122.820 0.052 0.000 2.340 253 A HA 0.587 4.907 4.320 -0.001 0.000 0.268 253 A C 0.673 178.302 177.584 0.075 0.000 1.100 253 A CA -0.034 52.037 52.037 0.057 0.000 0.803 253 A CB 0.707 19.739 19.000 0.054 0.000 1.043 253 A HN 0.154 nan 8.150 nan 0.000 0.488 254 S N 0.195 115.936 115.700 0.067 0.000 2.632 254 S HA 0.642 5.111 4.470 -0.001 0.000 0.271 254 S C -0.190 174.460 174.600 0.084 0.000 1.260 254 S CA -0.299 57.947 58.200 0.077 0.000 1.010 254 S CB 0.455 63.698 63.200 0.071 0.000 0.965 254 S HN 0.517 nan 8.310 nan 0.000 0.534 255 L N 1.196 122.472 121.223 0.090 0.000 2.323 255 L HA 0.740 5.079 4.340 -0.001 0.000 0.265 255 L C -1.096 175.821 176.870 0.079 0.000 1.012 255 L CA -1.048 53.847 54.840 0.091 0.000 0.820 255 L CB 1.655 43.781 42.059 0.111 0.000 1.334 255 L HN 0.262 nan 8.230 nan 0.000 0.427 256 V N 2.723 122.683 119.914 0.075 0.000 2.444 256 V HA 0.486 4.606 4.120 -0.001 0.000 0.294 256 V C -0.355 175.785 176.094 0.076 0.000 1.022 256 V CA -0.222 62.119 62.300 0.069 0.000 0.850 256 V CB 1.942 33.799 31.823 0.057 0.000 0.992 256 V HN 0.479 nan 8.190 nan 0.000 0.426 257 I N 3.962 124.575 120.570 0.071 0.000 2.411 257 I HA 0.387 4.556 4.170 -0.001 0.000 0.284 257 I C -0.663 175.504 176.117 0.085 0.000 1.012 257 I CA -0.627 60.725 61.300 0.086 0.000 1.119 257 I CB 1.745 39.779 38.000 0.056 0.000 1.261 257 I HN 0.472 nan 8.210 nan 0.000 0.448 258 D N 6.666 127.126 120.400 0.101 0.000 2.383 258 D HA 0.385 5.024 4.640 -0.001 0.000 0.252 258 D C -0.613 175.762 176.300 0.125 0.000 1.166 258 D CA 0.097 54.151 54.000 0.088 0.000 0.879 258 D CB 2.094 42.937 40.800 0.072 0.000 1.164 258 D HN 0.157 nan 8.370 nan 0.000 0.462 259 L N 1.769 123.048 121.223 0.093 0.000 2.470 259 L HA 0.331 4.670 4.340 -0.001 0.000 0.268 259 L C -1.021 175.887 176.870 0.063 0.000 0.964 259 L CA -0.457 54.447 54.840 0.108 0.000 0.839 259 L CB 2.135 44.241 42.059 0.078 0.000 1.276 259 L HN 0.299 nan 8.230 nan 0.000 0.403 260 E N 4.316 124.548 120.200 0.053 0.000 2.191 260 E HA 0.372 4.721 4.350 -0.001 0.000 0.263 260 E C -1.608 174.994 176.600 0.004 0.000 0.881 260 E CA -0.950 55.459 56.400 0.016 0.000 0.757 260 E CB 1.744 31.437 29.700 -0.011 0.000 1.147 260 E HN 0.681 nan 8.360 nan 0.000 0.414 261 L N 6.263 127.498 121.223 0.020 0.000 2.342 261 L HA 0.136 4.475 4.340 -0.001 0.000 0.285 261 L C 0.060 176.973 176.870 0.072 0.000 1.095 261 L CA 0.315 55.180 54.840 0.042 0.000 0.843 261 L CB 1.049 43.136 42.059 0.048 0.000 1.201 261 L HN 0.625 nan 8.230 nan 0.000 0.445 262 V N 3.047 122.974 119.914 0.022 0.000 2.379 262 V HA 0.161 4.281 4.120 -0.001 0.000 0.243 262 V C 0.870 177.070 176.094 0.177 0.000 1.035 262 V CA 1.277 63.601 62.300 0.041 0.000 1.035 262 V CB -0.435 31.305 31.823 -0.139 0.000 0.673 262 V HN 0.965 nan 8.190 nan 0.000 0.457 263 S N -1.834 114.040 115.700 0.290 0.000 2.645 263 S HA 0.517 4.987 4.470 -0.001 0.000 0.268 263 S C -1.655 173.189 174.600 0.407 0.000 1.110 263 S CA -0.738 57.597 58.200 0.226 0.000 0.823 263 S CB 1.213 64.498 63.200 0.141 0.000 1.091 263 S HN 0.610 nan 8.310 nan 0.000 0.466 264 W N -0.277 121.045 121.300 0.036 0.000 2.923 264 W HA 0.832 5.491 4.660 -0.001 0.000 0.373 264 W C -2.127 174.386 176.519 -0.010 0.000 1.205 264 W CA -1.046 56.299 57.345 0.001 0.000 1.180 264 W CB 0.668 30.101 29.460 -0.046 0.000 1.477 264 W HN 0.721 nan 8.180 nan 0.000 0.581 265 K N 1.211 121.733 120.400 0.203 0.000 2.292 265 K HA 0.491 4.810 4.320 -0.001 0.000 0.257 265 K C -0.756 175.968 176.600 0.207 0.000 0.940 265 K CA -0.879 55.458 56.287 0.083 0.000 0.811 265 K CB 2.150 34.679 32.500 0.047 0.000 1.120 265 K HN 0.372 nan 8.250 nan 0.000 0.428 266 T N 2.114 116.763 114.554 0.158 0.000 2.851 266 T HA 0.182 4.531 4.350 -0.001 0.000 0.298 266 T C -0.242 174.522 174.700 0.106 0.000 0.977 266 T CA -0.347 61.865 62.100 0.187 0.000 1.126 266 T CB 0.580 69.532 68.868 0.140 0.000 0.916 266 T HN 0.135 nan 8.240 nan 0.000 0.529 267 V N 4.234 124.205 119.914 0.094 0.000 2.448 267 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 267 V C 0.365 176.488 176.094 0.049 0.000 1.025 267 V CA -0.769 61.568 62.300 0.062 0.000 0.859 267 V CB 2.026 33.881 31.823 0.053 0.000 0.988 267 V HN 0.927 nan 8.190 nan 0.000 0.431 268 T N 4.321 118.898 114.554 0.038 0.000 2.829 268 T HA 0.413 4.762 4.350 -0.001 0.000 0.282 268 T C -0.264 174.447 174.700 0.018 0.000 0.990 268 T CA -0.485 61.631 62.100 0.027 0.000 1.028 268 T CB 1.135 70.015 68.868 0.020 0.000 0.951 268 T HN 0.699 nan 8.240 nan 0.000 0.460 269 E N 2.371 122.579 120.200 0.013 0.000 2.200 269 E HA 0.455 4.804 4.350 -0.001 0.000 0.283 269 E C -0.508 176.086 176.600 -0.010 0.000 1.015 269 E CA -0.262 56.142 56.400 0.007 0.000 0.819 269 E CB 1.114 30.821 29.700 0.012 0.000 1.081 269 E HN 0.467 nan 8.360 nan 0.000 0.397 270 I N 1.953 122.507 120.570 -0.027 0.000 2.693 270 I HA 0.609 4.778 4.170 -0.001 0.000 0.303 270 I C 0.357 176.417 176.117 -0.095 0.000 1.025 270 I CA -0.326 60.940 61.300 -0.057 0.000 1.086 270 I CB 2.044 40.002 38.000 -0.069 0.000 1.268 270 I HN 0.704 nan 8.210 nan 0.000 0.440 271 G N 3.623 112.357 108.800 -0.110 0.000 2.663 271 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 271 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 271 G C -0.122 174.731 174.900 -0.079 0.000 1.246 271 G CA -0.262 44.745 45.100 -0.155 0.000 0.795 271 G HN 0.704 nan 8.290 nan 0.000 0.627 272 D N -0.130 120.232 120.400 -0.064 0.000 2.116 272 D HA -0.094 4.545 4.640 -0.001 0.000 0.193 272 D C 1.974 178.278 176.300 0.007 0.000 0.998 272 D CA 2.059 56.048 54.000 -0.018 0.000 0.836 272 D CB -0.184 40.614 40.800 -0.003 0.000 0.951 272 D HN 0.567 nan 8.370 nan 0.000 0.449 273 D N -0.181 120.238 120.400 0.031 0.000 2.203 273 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 273 D C 0.787 177.120 176.300 0.056 0.000 0.997 273 D CA 1.273 55.320 54.000 0.080 0.000 0.863 273 D CB 0.186 41.104 40.800 0.197 0.000 0.928 273 D HN 0.127 nan 8.370 nan 0.000 0.458 274 K N -1.297 119.118 120.400 0.024 0.000 3.274 274 K HA -0.268 4.051 4.320 -0.001 0.000 0.300 274 K C 0.580 177.206 176.600 0.043 0.000 1.230 274 K CA 0.682 56.981 56.287 0.021 0.000 0.884 274 K CB -1.595 30.919 32.500 0.023 0.000 1.242 274 K HN 0.366 nan 8.250 nan 0.000 0.467 275 K N 0.280 120.730 120.400 0.084 0.000 2.361 275 K HA 0.170 4.490 4.320 -0.001 0.000 0.196 275 K C 0.951 177.614 176.600 0.105 0.000 1.039 275 K CA 0.344 56.706 56.287 0.125 0.000 1.001 275 K CB 0.213 32.854 32.500 0.236 0.000 0.795 275 K HN 0.198 nan 8.250 nan 0.000 0.495 276 I N 2.655 123.255 120.570 0.051 0.000 2.352 276 I HA 0.114 4.283 4.170 -0.001 0.000 0.290 276 I C -0.312 175.814 176.117 0.014 0.000 1.036 276 I CA -0.371 60.940 61.300 0.019 0.000 1.336 276 I CB 0.779 38.738 38.000 -0.068 0.000 1.407 276 I HN -0.108 nan 8.210 nan 0.000 0.497 277 L N 7.339 128.580 121.223 0.030 0.000 2.296 277 L HA 0.489 4.828 4.340 -0.001 0.000 0.286 277 L C -0.099 176.791 176.870 0.032 0.000 1.023 277 L CA -0.630 54.229 54.840 0.032 0.000 0.812 277 L CB 1.324 43.410 42.059 0.045 0.000 1.223 277 L HN 0.553 nan 8.230 nan 0.000 0.421 278 K N 4.268 124.684 120.400 0.027 0.000 2.394 278 K HA 0.333 4.652 4.320 -0.001 0.000 0.260 278 K C -0.917 175.705 176.600 0.037 0.000 0.967 278 K CA -0.704 55.602 56.287 0.032 0.000 0.855 278 K CB 1.463 33.975 32.500 0.020 0.000 1.101 278 K HN 0.451 nan 8.250 nan 0.000 0.433 279 K N 4.172 124.598 120.400 0.042 0.000 2.293 279 K HA 0.214 4.533 4.320 -0.001 0.000 0.267 279 K C -1.009 175.611 176.600 0.034 0.000 1.010 279 K CA -0.688 55.624 56.287 0.043 0.000 0.875 279 K CB 1.355 33.881 32.500 0.045 0.000 1.106 279 K HN 0.308 nan 8.250 nan 0.000 0.450 280 V N 7.216 127.147 119.914 0.029 0.000 2.455 280 V HA 0.051 4.170 4.120 -0.001 0.000 0.273 280 V C 1.152 177.246 176.094 0.000 0.000 1.045 280 V CA -0.072 62.237 62.300 0.015 0.000 0.976 280 V CB 0.838 32.669 31.823 0.012 0.000 0.993 280 V HN 0.857 nan 8.190 nan 0.000 0.475 281 L N 3.462 124.684 121.223 -0.002 0.000 2.298 281 L HA 0.294 4.634 4.340 -0.001 0.000 0.209 281 L C 1.016 177.870 176.870 -0.026 0.000 1.084 281 L CA 0.623 55.454 54.840 -0.016 0.000 0.816 281 L CB 0.052 42.105 42.059 -0.009 0.000 0.967 281 L HN 0.566 nan 8.230 nan 0.000 0.460 282 K N 0.725 121.114 120.400 -0.019 0.000 2.581 282 K HA 0.206 4.526 4.320 -0.001 0.000 0.249 282 K C -0.748 175.842 176.600 -0.017 0.000 0.966 282 K CA -0.524 55.749 56.287 -0.023 0.000 0.811 282 K CB 1.960 34.448 32.500 -0.020 0.000 1.223 282 K HN -0.198 nan 8.250 nan 0.000 0.438 286 G N 1.399 109.973 108.800 -0.377 0.000 2.380 286 G HA2 0.339 4.298 3.960 -0.001 0.000 0.262 286 G HA3 0.339 4.298 3.960 -0.001 0.000 0.262 286 G C -0.539 173.841 174.900 -0.866 0.000 1.243 286 G CA 0.053 44.730 45.100 -0.706 0.000 0.865 286 G HN 0.642 nan 8.290 nan 0.000 0.513 287 Y N -1.148 119.181 120.300 0.048 0.000 2.525 287 Y HA -0.225 4.324 4.550 -0.001 0.000 0.088 287 Y C 0.121 176.070 175.900 0.081 0.000 1.715 287 Y CA 0.460 58.591 58.100 0.052 0.000 1.405 287 Y CB -1.111 37.370 38.460 0.034 0.000 2.050 287 Y HN 1.089 nan 8.280 nan 0.000 0.258 288 E N 1.239 121.567 120.200 0.214 0.000 7.325 288 E HA 0.027 4.376 4.350 -0.001 0.000 0.420 288 E C -1.387 175.355 176.600 0.236 0.000 0.616 288 E CA -0.184 56.344 56.400 0.215 0.000 1.670 288 E CB 0.192 30.026 29.700 0.224 0.000 0.915 288 E HN 0.760 nan 8.360 nan 0.000 0.262 289 R N 3.133 123.674 120.500 0.068 0.000 2.680 289 R HA 0.456 4.795 4.340 -0.001 0.000 0.269 289 R C -2.736 173.203 176.300 -0.601 0.000 1.026 289 R CA -2.153 53.733 56.100 -0.357 0.000 0.889 289 R CB 1.896 32.086 30.300 -0.184 0.000 1.241 289 R HN 0.162 nan 8.270 nan 0.000 0.463 290 P HA -0.049 nan 4.420 nan 0.000 0.264 290 P C -1.077 176.053 177.300 -0.284 0.000 1.183 290 P CA 0.105 62.786 63.100 -0.698 0.000 0.763 290 P CB 0.445 31.758 31.700 -0.645 0.000 0.807 291 N N 0.878 119.498 118.700 -0.134 0.000 2.563 291 N HA 0.209 4.949 4.740 -0.001 0.000 0.288 291 N C -0.510 174.959 175.510 -0.068 0.000 1.246 291 N CA -0.891 52.114 53.050 -0.075 0.000 0.946 291 N CB 0.284 38.757 38.487 -0.025 0.000 1.213 291 N HN 0.256 nan 8.380 nan 0.000 0.578 292 E N -1.189 118.985 120.200 -0.043 0.000 2.415 292 E HA 0.325 4.674 4.350 -0.001 0.000 0.263 292 E C 0.523 177.109 176.600 -0.023 0.000 0.995 292 E CA 0.684 57.066 56.400 -0.031 0.000 0.915 292 E CB 0.038 29.727 29.700 -0.019 0.000 0.951 292 E HN 0.861 nan 8.360 nan 0.000 0.449 293 G N 2.088 110.874 108.800 -0.023 0.000 2.176 293 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.253 293 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.253 293 G C 0.415 175.294 174.900 -0.036 0.000 0.979 293 G CA -0.012 45.076 45.100 -0.020 0.000 0.641 293 G HN 0.789 nan 8.290 nan 0.000 0.530 294 A N -0.573 122.212 122.820 -0.059 0.000 2.406 294 A HA 0.669 4.989 4.320 -0.001 0.000 0.243 294 A C 0.492 178.007 177.584 -0.117 0.000 1.082 294 A CA 0.543 52.547 52.037 -0.055 0.000 0.786 294 A CB 0.944 19.913 19.000 -0.053 0.000 1.029 294 A HN 1.159 nan 8.150 nan 0.000 0.495 295 V N 1.943 121.801 119.914 -0.094 0.000 2.398 295 V HA 0.474 4.593 4.120 -0.001 0.000 0.286 295 V C -0.188 175.798 176.094 -0.181 0.000 1.026 295 V CA -0.333 61.869 62.300 -0.164 0.000 0.868 295 V CB 1.311 33.073 31.823 -0.100 0.000 0.982 295 V HN 0.659 nan 8.190 nan 0.000 0.443 296 V N 3.538 123.228 119.914 -0.374 0.000 2.769 296 V HA 0.648 4.768 4.120 -0.001 0.000 0.312 296 V C 0.017 175.927 176.094 -0.308 0.000 1.061 296 V CA -0.436 61.670 62.300 -0.323 0.000 0.931 296 V CB 2.594 34.045 31.823 -0.620 0.000 1.010 296 V HN 0.937 nan 8.190 nan 0.000 0.433 297 T N 3.462 117.934 114.554 -0.136 0.000 2.807 297 T HA 0.776 5.125 4.350 -0.001 0.000 0.279 297 T C -0.923 173.775 174.700 -0.003 0.000 0.993 297 T CA -0.320 61.728 62.100 -0.087 0.000 0.970 297 T CB 1.213 70.055 68.868 -0.044 0.000 0.950 297 T HN 1.048 nan 8.240 nan 0.000 0.441 298 V N 1.625 121.584 119.914 0.075 0.000 3.114 298 V HA 0.785 4.904 4.120 -0.001 0.000 0.308 298 V C -1.230 174.987 176.094 0.206 0.000 1.168 298 V CA -1.324 61.072 62.300 0.161 0.000 1.015 298 V CB 2.027 34.025 31.823 0.291 0.000 1.050 298 V HN 0.957 nan 8.190 nan 0.000 0.433 299 K N 3.223 123.676 120.400 0.089 0.000 2.270 299 K HA 0.850 5.170 4.320 -0.001 0.000 0.255 299 K C -1.043 175.552 176.600 -0.008 0.000 0.936 299 K CA -0.577 55.689 56.287 -0.034 0.000 0.809 299 K CB 2.390 34.691 32.500 -0.332 0.000 1.131 299 K HN 0.908 nan 8.250 nan 0.000 0.427 300 I N -1.609 118.989 120.570 0.047 0.000 2.686 300 I HA 0.488 4.657 4.170 -0.001 0.000 0.295 300 I C -0.767 175.370 176.117 0.033 0.000 1.114 300 I CA -0.715 60.596 61.300 0.018 0.000 1.038 300 I CB 2.406 40.383 38.000 -0.037 0.000 1.238 300 I HN 0.484 nan 8.210 nan 0.000 0.420 301 T N 2.819 117.312 114.554 -0.102 0.000 2.848 301 T HA 0.758 5.107 4.350 -0.001 0.000 0.285 301 T C -0.268 174.121 174.700 -0.519 0.000 0.995 301 T CA -0.400 61.546 62.100 -0.257 0.000 0.970 301 T CB 1.378 70.187 68.868 -0.098 0.000 0.976 301 T HN 1.065 nan 8.240 nan 0.000 0.441 302 G N 3.542 111.826 108.800 -0.859 0.000 2.372 302 G HA2 0.656 4.616 3.960 -0.001 0.000 0.323 302 G HA3 0.656 4.616 3.960 -0.001 0.000 0.323 302 G C -1.033 173.188 174.900 -1.131 0.000 1.152 302 G CA -0.687 43.704 45.100 -1.181 0.000 0.906 302 G HN 0.772 nan 8.290 nan 0.000 0.460 303 K N 1.973 122.194 120.400 -0.298 0.000 2.435 303 K HA 0.432 4.752 4.320 -0.001 0.000 0.251 303 K C -0.296 176.563 176.600 0.430 0.000 0.954 303 K CA -0.809 55.506 56.287 0.047 0.000 0.820 303 K CB 2.716 35.239 32.500 0.037 0.000 1.292 303 K HN 0.320 nan 8.250 nan 0.000 0.436 304 L N 1.821 123.290 121.223 0.411 0.000 2.476 304 L HA 0.101 4.440 4.340 -0.001 0.000 0.255 304 L C 1.618 178.590 176.870 0.170 0.000 1.218 304 L CA -0.032 54.966 54.840 0.264 0.000 0.819 304 L CB 0.207 42.371 42.059 0.175 0.000 1.119 304 L HN 0.619 nan 8.230 nan 0.000 0.485 305 Q N -0.107 119.771 119.800 0.129 0.000 2.437 305 Q HA -0.132 4.207 4.340 -0.001 0.000 0.210 305 Q C 0.045 176.092 176.000 0.078 0.000 0.972 305 Q CA 0.634 56.496 55.803 0.098 0.000 0.903 305 Q CB -0.047 28.741 28.738 0.083 0.000 0.967 305 Q HN 0.689 nan 8.270 nan 0.000 0.486 306 D N -1.092 119.352 120.400 0.073 0.000 2.403 306 D HA 0.057 4.697 4.640 -0.001 0.000 0.278 306 D C 0.902 177.238 176.300 0.061 0.000 1.230 306 D CA -0.193 53.842 54.000 0.057 0.000 1.062 306 D CB -0.166 40.662 40.800 0.047 0.000 1.119 306 D HN -0.037 nan 8.370 nan 0.000 0.557 307 G N -1.604 107.225 108.800 0.048 0.000 3.448 307 G HA2 0.138 4.097 3.960 -0.001 0.000 0.261 307 G HA3 0.138 4.097 3.960 -0.001 0.000 0.261 307 G C 0.370 175.301 174.900 0.051 0.000 1.173 307 G CA 0.081 45.210 45.100 0.047 0.000 0.835 307 G HN 0.613 nan 8.290 nan 0.000 0.534 308 T N 0.364 114.963 114.554 0.075 0.000 2.799 308 T HA 0.306 4.656 4.350 -0.001 0.000 0.296 308 T C 0.231 174.990 174.700 0.099 0.000 0.947 308 T CA -0.343 61.804 62.100 0.079 0.000 1.141 308 T CB 0.756 69.668 68.868 0.073 0.000 0.891 308 T HN -0.084 nan 8.240 nan 0.000 0.533 309 V N 8.232 128.154 119.914 0.015 0.000 2.455 309 V HA 0.250 4.369 4.120 -0.001 0.000 0.273 309 V C 0.782 176.846 176.094 -0.050 0.000 1.045 309 V CA -0.153 62.088 62.300 -0.098 0.000 0.976 309 V CB -0.153 31.594 31.823 -0.126 0.000 0.993 309 V HN 0.989 nan 8.190 nan 0.000 0.475 310 F N 4.280 124.190 119.950 -0.066 0.000 2.724 310 F HA 0.656 5.182 4.527 -0.001 0.000 0.306 310 F C -0.244 175.488 175.800 -0.114 0.000 1.100 310 F CA -0.403 57.546 58.000 -0.084 0.000 1.255 310 F CB 0.437 39.388 39.000 -0.083 0.000 1.072 310 F HN 0.372 nan 8.300 nan 0.000 0.589 311 L N 1.649 122.527 121.223 -0.575 0.000 2.482 311 L HA 0.580 4.919 4.340 -0.001 0.000 0.263 311 L C -1.424 175.190 176.870 -0.425 0.000 0.957 311 L CA -1.238 53.355 54.840 -0.411 0.000 0.836 311 L CB 2.210 44.010 42.059 -0.432 0.000 1.324 311 L HN 0.161 nan 8.230 nan 0.000 0.406 312 K N 4.119 124.329 120.400 -0.315 0.000 2.535 312 K HA 0.630 4.950 4.320 -0.001 0.000 0.250 312 K C -1.742 174.725 176.600 -0.223 0.000 0.948 312 K CA -0.668 55.420 56.287 -0.331 0.000 0.796 312 K CB 1.603 33.833 32.500 -0.451 0.000 1.216 312 K HN 0.748 nan 8.250 nan 0.000 0.432 313 K N 1.817 122.172 120.400 -0.075 0.000 2.523 313 K HA 0.440 4.759 4.320 -0.001 0.000 0.257 313 K C 0.047 176.747 176.600 0.167 0.000 0.932 313 K CA 0.157 56.404 56.287 -0.067 0.000 0.812 313 K CB 1.659 33.914 32.500 -0.410 0.000 1.326 313 K HN 0.695 nan 8.250 nan 0.000 0.433 314 G N 1.662 110.573 108.800 0.186 0.000 2.184 314 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.264 314 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.264 314 G C -0.220 174.784 174.900 0.173 0.000 0.975 314 G CA 0.661 45.910 45.100 0.249 0.000 0.642 314 G HN 0.701 nan 8.290 nan 0.000 0.536 315 H N 0.365 119.451 119.070 0.026 0.000 2.730 315 H HA 0.333 4.889 4.556 -0.001 0.000 0.376 315 H C 1.456 176.795 175.328 0.018 0.000 1.299 315 H CA 0.221 56.277 56.048 0.013 0.000 1.447 315 H CB 0.488 30.242 29.762 -0.014 0.000 1.493 315 H HN 0.070 nan 8.280 nan 0.000 0.619 316 D N 0.536 121.008 120.400 0.119 0.000 2.218 316 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 316 D C 1.468 177.806 176.300 0.064 0.000 0.976 316 D CA 1.003 55.043 54.000 0.066 0.000 0.853 316 D CB 0.069 40.893 40.800 0.041 0.000 0.939 316 D HN 0.711 nan 8.370 nan 0.000 0.481 317 E N 0.798 121.042 120.200 0.074 0.000 2.476 317 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 317 E C 0.319 176.942 176.600 0.037 0.000 1.064 317 E CA 0.122 56.547 56.400 0.042 0.000 0.866 317 E CB 0.101 29.815 29.700 0.023 0.000 0.952 317 E HN 0.318 nan 8.360 nan 0.000 0.492 318 Q N 0.951 120.787 119.800 0.060 0.000 2.445 318 Q HA 0.240 4.579 4.340 -0.001 0.000 0.281 318 Q C -0.455 175.583 176.000 0.064 0.000 1.101 318 Q CA -0.991 54.843 55.803 0.052 0.000 0.833 318 Q CB 1.758 30.534 28.738 0.064 0.000 1.416 318 Q HN 0.239 nan 8.270 nan 0.000 0.451 319 E N 0.838 121.075 120.200 0.062 0.000 2.418 319 E HA 0.156 4.505 4.350 -0.001 0.000 0.261 319 E C -2.252 174.418 176.600 0.116 0.000 1.070 319 E CA -1.552 54.895 56.400 0.077 0.000 0.931 319 E CB -0.194 29.550 29.700 0.073 0.000 0.954 319 E HN 0.144 nan 8.360 nan 0.000 0.439 320 P HA 0.077 nan 4.420 nan 0.000 0.274 320 P C -1.260 176.178 177.300 0.231 0.000 1.231 320 P CA -0.167 63.017 63.100 0.138 0.000 0.790 320 P CB 0.256 32.007 31.700 0.084 0.000 0.951 321 F N 1.822 121.820 119.950 0.080 0.000 2.449 321 F HA 0.511 5.038 4.527 -0.001 0.000 0.342 321 F C -0.336 175.552 175.800 0.147 0.000 1.127 321 F CA -1.152 56.918 58.000 0.117 0.000 0.975 321 F CB 1.369 40.447 39.000 0.130 0.000 1.146 321 F HN 0.308 nan 8.300 nan 0.000 0.444 322 E N 6.426 126.407 120.200 -0.365 0.000 2.293 322 E HA 0.605 4.954 4.350 -0.001 0.000 0.270 322 E C -1.901 174.478 176.600 -0.369 0.000 0.879 322 E CA -0.695 55.503 56.400 -0.337 0.000 0.756 322 E CB 2.019 31.645 29.700 -0.123 0.000 1.208 322 E HN 0.459 nan 8.360 nan 0.000 0.428 323 F N 0.866 120.541 119.950 -0.460 0.000 2.626 323 F HA 0.570 5.096 4.527 -0.001 0.000 0.311 323 F C -1.169 174.547 175.800 -0.140 0.000 1.088 323 F CA -1.278 56.556 58.000 -0.277 0.000 0.949 323 F CB 1.075 39.925 39.000 -0.250 0.000 1.322 323 F HN 0.244 nan 8.300 nan 0.000 0.461 324 K N 1.794 122.217 120.400 0.040 0.000 2.201 324 K HA 0.421 4.740 4.320 -0.001 0.000 0.278 324 K C -0.221 176.426 176.600 0.077 0.000 1.027 324 K CA -0.395 55.869 56.287 -0.038 0.000 0.909 324 K CB 1.036 33.546 32.500 0.017 0.000 1.062 324 K HN 0.944 nan 8.250 nan 0.000 0.465 325 T N 0.934 115.455 114.554 -0.056 0.000 2.899 325 T HA 0.104 4.453 4.350 -0.001 0.000 0.295 325 T C 0.273 175.016 174.700 0.072 0.000 1.033 325 T CA -0.213 61.929 62.100 0.069 0.000 1.084 325 T CB 0.809 69.652 68.868 -0.041 0.000 0.979 325 T HN 0.835 nan 8.240 nan 0.000 0.532 326 D N 0.206 120.660 120.400 0.090 0.000 2.907 326 D HA -0.153 4.486 4.640 -0.001 0.000 0.226 326 D C 0.361 176.691 176.300 0.051 0.000 1.141 326 D CA 1.251 55.280 54.000 0.048 0.000 0.779 326 D CB -1.244 39.567 40.800 0.018 0.000 1.095 326 D HN 0.884 nan 8.370 nan 0.000 0.430 327 E N -0.452 119.795 120.200 0.078 0.000 2.676 327 E HA 0.151 4.500 4.350 -0.001 0.000 0.222 327 E C 0.413 177.052 176.600 0.063 0.000 0.968 327 E CA 0.254 56.694 56.400 0.066 0.000 1.090 327 E CB 0.590 30.337 29.700 0.077 0.000 1.066 327 E HN 0.316 nan 8.360 nan 0.000 0.496 328 E N -0.627 119.609 120.200 0.060 0.000 2.868 328 E HA -0.278 4.072 4.350 -0.001 0.000 0.278 328 E C 0.814 177.439 176.600 0.042 0.000 1.009 328 E CA 0.548 56.970 56.400 0.037 0.000 0.856 328 E CB -1.226 28.495 29.700 0.034 0.000 1.428 328 E HN 0.408 nan 8.360 nan 0.000 0.423 329 A N -0.612 122.251 122.820 0.072 0.000 2.121 329 A HA 0.230 4.549 4.320 -0.001 0.000 0.218 329 A C 1.022 178.580 177.584 -0.044 0.000 1.154 329 A CA 1.240 53.321 52.037 0.074 0.000 0.679 329 A CB 0.012 19.135 19.000 0.204 0.000 0.795 329 A HN 0.718 nan 8.150 nan 0.000 0.458 330 V N -3.501 116.332 119.914 -0.136 0.000 3.181 330 V HA 0.591 4.710 4.120 -0.001 0.000 0.308 330 V C 0.001 176.012 176.094 -0.138 0.000 1.214 330 V CA -1.278 60.903 62.300 -0.199 0.000 1.053 330 V CB 1.228 32.738 31.823 -0.522 0.000 1.069 330 V HN 0.541 nan 8.190 nan 0.000 0.441 331 I N -1.383 119.087 120.570 -0.166 0.000 2.880 331 I HA 0.151 4.321 4.170 -0.001 0.000 0.296 331 I C 1.486 177.501 176.117 -0.171 0.000 1.220 331 I CA 0.511 61.677 61.300 -0.224 0.000 1.435 331 I CB 0.295 38.035 38.000 -0.433 0.000 1.339 331 I HN 1.048 nan 8.210 nan 0.000 0.583 332 E N 4.250 124.389 120.200 -0.102 0.000 2.097 332 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 332 E C 2.029 178.554 176.600 -0.125 0.000 1.000 332 E CA 1.852 58.209 56.400 -0.070 0.000 0.804 332 E CB -0.306 29.412 29.700 0.031 0.000 0.740 332 E HN 1.026 nan 8.360 nan 0.000 0.454 333 G N 1.001 109.722 108.800 -0.131 0.000 2.422 333 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 333 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 333 G C 1.495 176.294 174.900 -0.167 0.000 1.146 333 G CA 0.900 45.904 45.100 -0.161 0.000 0.769 333 G HN 0.332 nan 8.290 nan 0.000 0.547 334 L N 0.659 121.750 121.223 -0.220 0.000 2.109 334 L HA 0.085 4.424 4.340 -0.001 0.000 0.207 334 L C 2.155 179.039 176.870 0.024 0.000 1.086 334 L CA 2.281 57.059 54.840 -0.103 0.000 0.760 334 L CB -0.514 41.478 42.059 -0.111 0.000 0.910 334 L HN 0.187 nan 8.230 nan 0.000 0.437 335 D N -0.559 119.835 120.400 -0.010 0.000 2.104 335 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 335 D C 2.285 178.615 176.300 0.050 0.000 0.994 335 D CA 1.487 55.549 54.000 0.104 0.000 0.830 335 D CB 0.070 40.901 40.800 0.051 0.000 0.959 335 D HN 0.295 nan 8.370 nan 0.000 0.452 336 R N 0.004 120.482 120.500 -0.036 0.000 2.090 336 R HA 0.075 4.414 4.340 -0.001 0.000 0.228 336 R C 2.381 178.651 176.300 -0.051 0.000 1.110 336 R CA 0.948 57.008 56.100 -0.067 0.000 0.973 336 R CB -0.329 29.887 30.300 -0.140 0.000 0.869 336 R HN 0.129 nan 8.270 nan 0.000 0.440 337 A N 0.980 123.777 122.820 -0.038 0.000 1.892 337 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 337 A C 2.356 179.936 177.584 -0.007 0.000 1.188 337 A CA 1.641 53.669 52.037 -0.015 0.000 0.631 337 A CB -0.686 18.319 19.000 0.008 0.000 0.822 337 A HN 0.130 nan 8.150 nan 0.000 0.447 338 V N 0.249 120.179 119.914 0.027 0.000 2.515 338 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 338 V C 2.398 178.423 176.094 -0.114 0.000 1.058 338 V CA 1.726 64.024 62.300 -0.004 0.000 1.064 338 V CB -0.675 31.212 31.823 0.107 0.000 0.675 338 V HN 0.589 nan 8.190 nan 0.000 0.461 339 L N 0.160 121.326 121.223 -0.095 0.000 2.353 339 L HA -0.115 4.225 4.340 -0.001 0.000 0.220 339 L C 1.571 178.364 176.870 -0.129 0.000 1.133 339 L CA 1.181 55.939 54.840 -0.137 0.000 0.798 339 L CB -0.572 41.432 42.059 -0.091 0.000 0.922 339 L HN 0.418 nan 8.230 nan 0.000 0.445 340 N N -0.419 118.226 118.700 -0.092 0.000 2.238 340 N HA 0.263 5.002 4.740 -0.001 0.000 0.222 340 N C 0.052 175.525 175.510 -0.063 0.000 1.133 340 N CA 0.128 53.138 53.050 -0.067 0.000 0.854 340 N CB 0.774 39.236 38.487 -0.041 0.000 1.041 340 N HN 0.305 nan 8.380 nan 0.000 0.510 341 M N 0.462 120.002 119.600 -0.101 0.000 2.598 341 M HA 0.335 4.814 4.480 -0.001 0.000 0.317 341 M C -0.136 176.104 176.300 -0.100 0.000 1.179 341 M CA -0.492 54.765 55.300 -0.071 0.000 0.936 341 M CB 2.542 35.111 32.600 -0.051 0.000 1.713 341 M HN -0.298 nan 8.290 nan 0.000 0.460 342 K N 1.107 121.497 120.400 -0.017 0.000 2.087 342 K HA 0.310 4.629 4.320 -0.001 0.000 0.255 342 K C -0.438 176.236 176.600 0.124 0.000 0.988 342 K CA -0.759 55.561 56.287 0.056 0.000 0.915 342 K CB 1.153 33.683 32.500 0.050 0.000 1.043 342 K HN 0.477 nan 8.250 nan 0.000 0.457 343 K N 0.597 121.165 120.400 0.280 0.000 2.491 343 K HA -0.103 4.217 4.320 -0.001 0.000 0.279 343 K C 0.597 177.239 176.600 0.071 0.000 1.026 343 K CA 1.288 57.700 56.287 0.208 0.000 1.070 343 K CB -0.162 32.392 32.500 0.091 0.000 0.887 343 K HN 0.798 nan 8.250 nan 0.000 0.481 344 G N 2.673 111.504 108.800 0.052 0.000 2.176 344 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 344 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 344 G C -0.021 174.888 174.900 0.014 0.000 0.979 344 G CA 0.372 45.481 45.100 0.016 0.000 0.641 344 G HN 0.741 nan 8.290 nan 0.000 0.530 345 E N 0.370 120.585 120.200 0.025 0.000 2.392 345 E HA 0.430 4.779 4.350 -0.001 0.000 0.264 345 E C -0.186 176.423 176.600 0.014 0.000 1.024 345 E CA -0.301 56.108 56.400 0.015 0.000 0.903 345 E CB 0.794 30.504 29.700 0.017 0.000 0.963 345 E HN 0.170 nan 8.360 nan 0.000 0.432 346 V N 3.368 123.287 119.914 0.008 0.000 2.448 346 V HA 0.660 4.779 4.120 -0.001 0.000 0.295 346 V C -0.190 175.914 176.094 0.016 0.000 1.025 346 V CA -0.386 61.920 62.300 0.009 0.000 0.859 346 V CB 1.051 32.872 31.823 -0.003 0.000 0.988 346 V HN 0.803 nan 8.190 nan 0.000 0.431 347 A N 5.041 127.880 122.820 0.031 0.000 2.469 347 A HA 0.900 5.220 4.320 -0.001 0.000 0.299 347 A C -1.244 176.372 177.584 0.054 0.000 1.098 347 A CA -0.667 51.393 52.037 0.038 0.000 0.737 347 A CB 1.587 20.611 19.000 0.040 0.000 1.312 347 A HN 0.754 nan 8.150 nan 0.000 0.414 348 L N 1.838 123.093 121.223 0.053 0.000 2.265 348 L HA 0.496 4.835 4.340 -0.001 0.000 0.289 348 L C -1.058 175.860 176.870 0.080 0.000 1.033 348 L CA -0.708 54.174 54.840 0.071 0.000 0.814 348 L CB 1.587 43.681 42.059 0.057 0.000 1.203 348 L HN 0.478 nan 8.230 nan 0.000 0.423 349 V N 2.515 122.494 119.914 0.109 0.000 2.357 349 V HA 0.308 4.428 4.120 -0.001 0.000 0.284 349 V C 0.209 176.358 176.094 0.091 0.000 1.018 349 V CA -0.563 61.787 62.300 0.084 0.000 0.841 349 V CB 1.536 33.401 31.823 0.069 0.000 0.991 349 V HN 0.679 nan 8.190 nan 0.000 0.437 350 T N 6.877 121.474 114.554 0.073 0.000 2.771 350 T HA 0.662 5.011 4.350 -0.001 0.000 0.291 350 T C -0.187 174.551 174.700 0.062 0.000 0.954 350 T CA 0.083 62.231 62.100 0.080 0.000 1.045 350 T CB 0.445 69.359 68.868 0.076 0.000 0.917 350 T HN 0.436 nan 8.240 nan 0.000 0.484 351 I N 6.340 126.948 120.570 0.064 0.000 2.468 351 I HA 0.324 4.493 4.170 -0.001 0.000 0.285 351 I C -2.239 173.915 176.117 0.062 0.000 1.039 351 I CA -2.663 58.666 61.300 0.047 0.000 1.074 351 I CB 2.497 40.467 38.000 -0.050 0.000 1.228 351 I HN 0.369 nan 8.210 nan 0.000 0.436 352 P HA 0.175 nan 4.420 nan 0.000 0.273 352 P C -2.212 175.065 177.300 -0.039 0.000 1.250 352 P CA -1.318 61.792 63.100 0.017 0.000 0.793 352 P CB 0.050 31.747 31.700 -0.005 0.000 1.011 353 P HA -0.193 nan 4.420 nan 0.000 0.216 353 P C 1.298 178.513 177.300 -0.142 0.000 1.150 353 P CA 1.764 64.822 63.100 -0.070 0.000 0.843 353 P CB -0.236 31.433 31.700 -0.052 0.000 0.787 354 E N -0.535 119.503 120.200 -0.271 0.000 2.347 354 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 354 E C 0.939 177.274 176.600 -0.441 0.000 1.008 354 E CA 0.984 57.151 56.400 -0.389 0.000 0.852 354 E CB -0.901 28.454 29.700 -0.574 0.000 0.783 354 E HN 0.440 nan 8.360 nan 0.000 0.505 355 Y N 0.059 120.307 120.300 -0.087 0.000 2.555 355 Y HA 0.483 5.032 4.550 -0.001 0.000 0.259 355 Y C 1.314 177.088 175.900 -0.209 0.000 1.179 355 Y CA -0.305 57.722 58.100 -0.122 0.000 1.230 355 Y CB 0.906 39.305 38.460 -0.103 0.000 1.146 355 Y HN 0.210 nan 8.280 nan 0.000 0.526 356 A N -1.020 121.717 122.820 -0.138 0.000 2.677 356 A HA 0.276 4.596 4.320 -0.001 0.000 0.197 356 A C 0.115 177.430 177.584 -0.448 0.000 1.471 356 A CA -0.203 51.602 52.037 -0.386 0.000 1.527 356 A CB -0.317 18.511 19.000 -0.286 0.000 1.695 356 A HN 0.194 nan 8.150 nan 0.000 0.557 357 Y N 0.739 121.019 120.300 -0.035 0.000 2.482 357 Y HA 0.390 4.939 4.550 -0.000 0.000 0.270 357 Y C 1.794 177.665 175.900 -0.049 0.000 1.152 357 Y CA 0.569 58.644 58.100 -0.042 0.000 1.292 357 Y CB 0.062 38.479 38.460 -0.073 0.000 1.070 357 Y HN 1.005 nan 8.280 nan 0.000 0.528 358 G N 0.757 109.572 108.800 0.026 0.000 2.539 358 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.256 358 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.256 358 G C 0.948 175.850 174.900 0.003 0.000 1.233 358 G CA 0.308 45.400 45.100 -0.013 0.000 0.936 358 G HN 0.532 nan 8.290 nan 0.000 0.571 359 S N -0.887 114.809 115.700 -0.007 0.000 2.605 359 S HA 0.477 4.946 4.470 -0.001 0.000 0.217 359 S C 0.870 175.466 174.600 -0.007 0.000 0.958 359 S CA 1.386 59.579 58.200 -0.012 0.000 0.919 359 S CB 0.281 63.470 63.200 -0.019 0.000 0.780 359 S HN 1.888 nan 8.310 nan 0.000 0.507 360 T N 1.896 116.453 114.554 0.005 0.000 2.856 360 T HA 0.389 4.739 4.350 -0.001 0.000 0.283 360 T C -0.405 174.286 174.700 -0.015 0.000 1.008 360 T CA -0.845 61.253 62.100 -0.003 0.000 0.997 360 T CB 1.356 70.225 68.868 0.002 0.000 0.992 360 T HN 0.525 nan 8.240 nan 0.000 0.454 361 E N 2.306 122.481 120.200 -0.041 0.000 2.437 361 E HA 0.272 4.622 4.350 -0.001 0.000 0.263 361 E C -0.487 176.044 176.600 -0.114 0.000 1.030 361 E CA -0.533 55.818 56.400 -0.082 0.000 0.934 361 E CB 0.497 30.152 29.700 -0.075 0.000 0.943 361 E HN 0.416 nan 8.360 nan 0.000 0.444 362 S N 2.281 117.848 115.700 -0.223 0.000 2.566 362 S HA 0.185 4.654 4.470 -0.001 0.000 0.324 362 S C -0.729 173.715 174.600 -0.260 0.000 1.081 362 S CA -1.039 56.987 58.200 -0.290 0.000 1.105 362 S CB 0.441 63.261 63.200 -0.633 0.000 0.981 362 S HN 0.452 nan 8.310 nan 0.000 0.464 363 K N 4.839 125.147 120.400 -0.152 0.000 2.167 363 K HA 0.209 4.529 4.320 -0.001 0.000 0.275 363 K C 0.545 177.092 176.600 -0.088 0.000 1.103 363 K CA -0.196 56.028 56.287 -0.105 0.000 0.963 363 K CB 0.281 32.742 32.500 -0.065 0.000 1.243 363 K HN 0.630 nan 8.250 nan 0.000 0.407 364 Q N 1.207 120.958 119.800 -0.081 0.000 3.138 364 Q HA 0.118 4.458 4.340 -0.001 0.000 0.205 364 Q C 0.436 176.439 176.000 0.004 0.000 1.131 364 Q CA -0.778 55.014 55.803 -0.019 0.000 0.558 364 Q CB 0.326 29.102 28.738 0.063 0.000 4.484 364 Q HN 0.357 nan 8.270 nan 0.000 0.324 365 D N 0.652 121.074 120.400 0.036 0.000 2.144 365 D HA 0.011 4.650 4.640 -0.001 0.000 0.199 365 D C 0.244 176.556 176.300 0.021 0.000 0.984 365 D CA 1.103 55.110 54.000 0.012 0.000 0.834 365 D CB 0.104 40.899 40.800 -0.007 0.000 0.955 365 D HN 0.372 nan 8.370 nan 0.000 0.465 366 A N -0.009 122.844 122.820 0.056 0.000 2.387 366 A HA 0.563 4.883 4.320 -0.001 0.000 0.303 366 A C -0.368 177.194 177.584 -0.037 0.000 1.145 366 A CA -0.656 51.391 52.037 0.017 0.000 0.801 366 A CB 1.386 20.407 19.000 0.035 0.000 1.342 366 A HN -0.063 nan 8.150 nan 0.000 0.440 367 I N 1.407 121.936 120.570 -0.069 0.000 2.496 367 I HA 0.149 4.319 4.170 -0.001 0.000 0.285 367 I C -0.126 175.875 176.117 -0.192 0.000 1.080 367 I CA -0.032 61.192 61.300 -0.127 0.000 1.404 367 I CB 0.916 38.861 38.000 -0.091 0.000 1.403 367 I HN 0.219 nan 8.210 nan 0.000 0.539 368 V N 8.929 128.643 119.914 -0.334 0.000 2.389 368 V HA 0.156 4.276 4.120 -0.001 0.000 0.264 368 V C -1.963 173.995 176.094 -0.227 0.000 1.049 368 V CA -1.423 60.633 62.300 -0.407 0.000 0.932 368 V CB 0.693 32.070 31.823 -0.743 0.000 1.011 368 V HN 0.616 nan 8.190 nan 0.000 0.475 369 P HA 0.166 nan 4.420 nan 0.000 0.269 369 P C -2.531 174.725 177.300 -0.073 0.000 1.209 369 P CA -1.066 61.982 63.100 -0.087 0.000 0.776 369 P CB -0.170 31.496 31.700 -0.056 0.000 0.876 370 P HA -0.073 nan 4.420 nan 0.000 0.267 370 P C 0.008 177.294 177.300 -0.023 0.000 1.201 370 P CA 0.636 63.717 63.100 -0.031 0.000 0.775 370 P CB -0.015 31.669 31.700 -0.026 0.000 0.854 371 N N -1.861 116.830 118.700 -0.015 0.000 2.747 371 N HA -0.142 4.597 4.740 -0.001 0.000 0.249 371 N C -0.755 174.749 175.510 -0.010 0.000 1.107 371 N CA 0.917 53.957 53.050 -0.018 0.000 0.707 371 N CB -1.976 36.498 38.487 -0.021 0.000 1.054 371 N HN 0.286 nan 8.380 nan 0.000 0.555 372 S N 0.343 116.041 115.700 -0.002 0.000 2.525 372 S HA 0.337 4.806 4.470 -0.001 0.000 0.278 372 S C 0.836 175.459 174.600 0.038 0.000 1.234 372 S CA -0.468 57.738 58.200 0.010 0.000 1.058 372 S CB 2.079 65.271 63.200 -0.014 0.000 0.983 372 S HN 0.330 nan 8.310 nan 0.000 0.495 373 T N 1.947 116.529 114.554 0.047 0.000 2.897 373 T HA 0.571 4.921 4.350 -0.001 0.000 0.294 373 T C -0.364 174.411 174.700 0.125 0.000 1.004 373 T CA -0.388 61.755 62.100 0.071 0.000 1.106 373 T CB 0.377 69.280 68.868 0.059 0.000 0.949 373 T HN 0.286 nan 8.240 nan 0.000 0.520 374 V N 4.798 124.816 119.914 0.173 0.000 3.001 374 V HA 0.606 4.725 4.120 -0.001 0.000 0.314 374 V C -0.394 175.881 176.094 0.302 0.000 1.099 374 V CA -1.033 61.459 62.300 0.319 0.000 0.989 374 V CB 2.174 34.262 31.823 0.441 0.000 1.040 374 V HN 0.905 nan 8.190 nan 0.000 0.434 375 I N 2.915 123.702 120.570 0.362 0.000 2.406 375 I HA 0.439 4.609 4.170 -0.001 0.000 0.290 375 I C -1.526 174.822 176.117 0.385 0.000 0.999 375 I CA -0.640 60.828 61.300 0.280 0.000 1.124 375 I CB 1.693 39.801 38.000 0.180 0.000 1.289 375 I HN 0.447 nan 8.210 nan 0.000 0.441 376 Y N 4.208 124.556 120.300 0.080 0.000 2.335 376 Y HA 0.308 4.858 4.550 -0.001 0.000 0.338 376 Y C 0.289 176.210 175.900 0.034 0.000 0.977 376 Y CA -1.178 56.948 58.100 0.043 0.000 1.114 376 Y CB 1.526 40.023 38.460 0.062 0.000 1.182 376 Y HN 0.488 nan 8.280 nan 0.000 0.463 377 E N 2.850 123.112 120.200 0.102 0.000 2.259 377 E HA 0.583 4.932 4.350 -0.001 0.000 0.281 377 E C -1.589 175.055 176.600 0.074 0.000 1.027 377 E CA -0.350 56.094 56.400 0.073 0.000 0.838 377 E CB 0.760 30.477 29.700 0.028 0.000 1.066 377 E HN 0.427 nan 8.360 nan 0.000 0.401 378 V N 4.419 124.385 119.914 0.087 0.000 2.709 378 V HA 0.290 4.409 4.120 -0.001 0.000 0.308 378 V C -0.666 175.461 176.094 0.056 0.000 1.062 378 V CA -0.816 61.545 62.300 0.102 0.000 0.901 378 V CB 1.833 33.752 31.823 0.160 0.000 1.003 378 V HN 0.766 nan 8.190 nan 0.000 0.425 379 E N 3.403 123.623 120.200 0.033 0.000 2.176 379 E HA 0.509 4.858 4.350 -0.001 0.000 0.267 379 E C -1.540 175.086 176.600 0.044 0.000 0.893 379 E CA -0.895 55.515 56.400 0.017 0.000 0.761 379 E CB 1.942 31.625 29.700 -0.028 0.000 1.133 379 E HN 0.572 nan 8.360 nan 0.000 0.409 380 L N 6.253 127.505 121.223 0.047 0.000 2.283 380 L HA 0.163 4.503 4.340 -0.001 0.000 0.287 380 L C 0.096 177.005 176.870 0.065 0.000 1.073 380 L CA 0.242 55.118 54.840 0.060 0.000 0.822 380 L CB 1.146 43.236 42.059 0.050 0.000 1.186 380 L HN 0.618 nan 8.230 nan 0.000 0.436 381 V N 3.165 123.111 119.914 0.053 0.000 2.331 381 V HA 0.121 4.240 4.120 -0.001 0.000 0.242 381 V C 0.942 177.056 176.094 0.033 0.000 1.034 381 V CA 1.449 63.767 62.300 0.029 0.000 1.027 381 V CB -0.172 31.660 31.823 0.015 0.000 0.667 381 V HN 0.965 nan 8.190 nan 0.000 0.457 382 S N -0.691 115.041 115.700 0.053 0.000 2.636 382 S HA 0.726 5.195 4.470 -0.001 0.000 0.268 382 S C -1.171 173.501 174.600 0.121 0.000 1.159 382 S CA -0.781 57.428 58.200 0.015 0.000 0.815 382 S CB 2.197 65.346 63.200 -0.085 0.000 1.130 382 S HN 0.449 nan 8.310 nan 0.000 0.471 383 F N -1.947 117.944 119.950 -0.098 0.000 2.713 383 F HA 0.880 5.406 4.527 -0.001 0.000 0.311 383 F C -1.838 173.904 175.800 -0.096 0.000 1.141 383 F CA -1.237 56.691 58.000 -0.120 0.000 0.939 383 F CB 1.206 40.127 39.000 -0.132 0.000 1.325 383 F HN 0.492 nan 8.300 nan 0.000 0.453 384 V N 2.162 122.122 119.914 0.076 0.000 2.482 384 V HA 0.362 4.482 4.120 -0.001 0.000 0.295 384 V C -0.333 175.812 176.094 0.085 0.000 1.026 384 V CA -0.988 61.310 62.300 -0.003 0.000 0.856 384 V CB 1.652 33.449 31.823 -0.044 0.000 1.001 384 V HN 0.758 nan 8.190 nan 0.000 0.424 385 K N 2.568 123.043 120.400 0.124 0.000 2.202 385 K HA 0.237 4.556 4.320 -0.001 0.000 0.264 385 K C -0.034 176.593 176.600 0.045 0.000 1.010 385 K CA -0.396 55.963 56.287 0.120 0.000 0.940 385 K CB 0.891 33.493 32.500 0.169 0.000 0.983 385 K HN 0.747 nan 8.250 nan 0.000 0.475 386 D N 0.000 120.416 120.400 0.027 0.000 6.856 386 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 386 D CA 0.000 54.006 54.000 0.010 0.000 0.868 386 D CB 0.000 40.800 40.800 0.000 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683