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 1jxq_1_D DATA FIRST_RESID 148 DATA SEQUENCE NADLAYILMX XXXECGHCLI INNVNFCGLR TRTGSNIDCE KLRRRFSSLH DATA SEQUENCE FMVEVKGDLT AKKMVLALLE LARQDXHGAL DCCVVVILSH GCPGAVYGTD DATA SEQUENCE GXXXXXCPVS VEKIVNIFNG TSCPSLGGKP KLFFIQACGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSLPTPSDI FVSYSTFPGF VSWRDPKSGS DATA SEQUENCE WYVETLDDIF EQWAHSEDLQ SLLLRVANAV SVKGIYKQMP GCFXNFLRKK DATA SEQUENCE LFFKTS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 148 N C 0.000 175.497 175.510 -0.021 0.000 1.280 148 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 148 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 149 A N -0.229 122.579 122.820 -0.020 0.000 2.826 149 A HA -0.181 4.139 4.320 0.000 0.000 0.274 149 A C 0.389 177.955 177.584 -0.030 0.000 1.443 149 A CA 1.993 54.017 52.037 -0.021 0.000 0.833 149 A CB -2.404 16.585 19.000 -0.018 0.000 1.023 149 A HN 1.708 nan 8.150 nan 0.000 0.600 150 D N -2.935 117.444 120.400 -0.036 0.000 2.760 150 D HA -0.174 4.466 4.640 0.000 0.000 0.244 150 D C 0.298 176.551 176.300 -0.079 0.000 1.123 150 D CA 1.512 55.478 54.000 -0.057 0.000 0.719 150 D CB -1.368 39.399 40.800 -0.055 0.000 1.045 150 D HN 0.804 nan 8.370 nan 0.000 0.426 151 L N -1.062 120.125 121.223 -0.060 0.000 2.693 151 L HA 0.542 4.883 4.340 0.000 0.000 0.235 151 L C 0.935 177.769 176.870 -0.059 0.000 1.127 151 L CA 0.540 55.346 54.840 -0.056 0.000 0.914 151 L CB 0.191 42.242 42.059 -0.014 0.000 1.193 151 L HN 0.337 nan 8.230 nan 0.000 0.502 152 A N -1.433 121.345 122.820 -0.071 0.000 2.547 152 A HA 0.578 4.898 4.320 0.000 0.000 0.297 152 A C -1.562 175.985 177.584 -0.062 0.000 1.056 152 A CA -0.485 51.537 52.037 -0.026 0.000 0.688 152 A CB 0.639 19.742 19.000 0.172 0.000 1.282 152 A HN 0.045 nan 8.150 nan 0.000 0.400 153 Y N 1.786 122.102 120.300 0.026 0.000 2.497 153 Y HA 0.229 4.779 4.550 0.000 0.000 0.334 153 Y C 0.860 176.775 175.900 0.025 0.000 1.199 153 Y CA 0.234 58.344 58.100 0.016 0.000 1.425 153 Y CB 0.458 38.913 38.460 -0.007 0.000 1.291 153 Y HN 0.366 nan 8.280 nan 0.000 0.562 154 I N 5.225 125.894 120.570 0.166 0.000 2.337 154 I HA 0.083 4.253 4.170 0.000 0.000 0.291 154 I C -0.611 175.558 176.117 0.087 0.000 1.046 154 I CA -0.504 60.854 61.300 0.096 0.000 1.324 154 I CB 0.253 38.289 38.000 0.060 0.000 1.409 154 I HN 0.395 nan 8.210 nan 0.000 0.494 155 L N 7.936 129.194 121.223 0.059 0.000 2.319 155 L HA 0.466 4.806 4.340 0.000 0.000 0.281 155 L C 0.252 177.113 176.870 -0.016 0.000 1.005 155 L CA -0.460 54.394 54.840 0.023 0.000 0.828 155 L CB 1.219 43.295 42.059 0.028 0.000 1.227 155 L HN 0.637 nan 8.230 nan 0.000 0.415 162 C N 3.275 122.392 119.300 -0.304 0.000 2.609 162 C HA 0.856 5.316 4.460 0.000 0.000 0.305 162 C C 1.104 175.867 174.990 -0.379 0.000 1.319 162 C CA 1.054 59.805 59.018 -0.445 0.000 1.793 162 C CB -0.724 26.527 27.740 -0.814 0.000 2.260 162 C HN 0.832 nan 8.230 nan 0.000 0.535 163 G N -0.979 107.608 108.800 -0.356 0.000 2.323 163 G HA2 0.298 4.258 3.960 0.000 0.000 0.291 163 G HA3 0.298 4.258 3.960 0.000 0.000 0.291 163 G C -1.847 173.153 174.900 0.166 0.000 1.278 163 G CA -0.527 44.578 45.100 0.008 0.000 0.860 163 G HN 0.289 nan 8.290 nan 0.000 0.504 164 H N -1.196 118.109 119.070 0.393 0.000 2.472 164 H HA 0.631 5.187 4.556 0.000 0.000 0.335 164 H C -0.546 174.895 175.328 0.188 0.000 1.136 164 H CA 0.038 56.258 56.048 0.288 0.000 1.264 164 H CB 1.742 31.657 29.762 0.255 0.000 1.486 164 H HN 0.668 nan 8.280 nan 0.000 0.517 165 C N 5.148 124.568 119.300 0.200 0.000 2.516 165 C HA 0.445 4.905 4.460 0.000 0.000 0.338 165 C C -1.164 173.790 174.990 -0.060 0.000 1.132 165 C CA -0.769 58.189 59.018 -0.101 0.000 1.310 165 C CB -0.518 27.038 27.740 -0.306 0.000 1.898 165 C HN 0.644 nan 8.230 nan 0.000 0.452 166 L N 7.162 128.325 121.223 -0.101 0.000 2.307 166 L HA 0.755 5.095 4.340 0.000 0.000 0.284 166 L C -0.710 176.117 176.870 -0.072 0.000 1.023 166 L CA -0.306 54.508 54.840 -0.042 0.000 0.810 166 L CB 1.268 43.335 42.059 0.014 0.000 1.231 166 L HN 0.695 nan 8.230 nan 0.000 0.423 167 I N 6.520 127.070 120.570 -0.032 0.000 2.390 167 I HA 0.306 4.476 4.170 0.000 0.000 0.283 167 I C -0.675 175.451 176.117 0.014 0.000 1.016 167 I CA -0.572 60.717 61.300 -0.018 0.000 1.151 167 I CB 1.336 39.330 38.000 -0.011 0.000 1.293 167 I HN 0.395 nan 8.210 nan 0.000 0.458 168 I N 5.470 126.059 120.570 0.031 0.000 2.322 168 I HA 0.140 4.310 4.170 0.000 0.000 0.292 168 I C 0.169 176.312 176.117 0.043 0.000 1.060 168 I CA -0.052 61.273 61.300 0.042 0.000 1.309 168 I CB 0.403 38.441 38.000 0.064 0.000 1.415 168 I HN 0.522 nan 8.210 nan 0.000 0.492 169 N N 6.441 125.158 118.700 0.029 0.000 2.621 169 N HA 0.192 4.932 4.740 0.000 0.000 0.237 169 N C -0.817 174.704 175.510 0.018 0.000 0.997 169 N CA -0.381 52.688 53.050 0.031 0.000 0.918 169 N CB 0.300 38.800 38.487 0.022 0.000 1.122 169 N HN 0.282 nan 8.380 nan 0.000 0.510 170 N N 2.378 121.103 118.700 0.043 0.000 2.414 170 N HA 0.202 4.942 4.740 0.000 0.000 0.256 170 N C 0.504 176.064 175.510 0.084 0.000 1.029 170 N CA -0.325 52.717 53.050 -0.013 0.000 0.948 170 N CB 1.823 40.334 38.487 0.040 0.000 1.102 170 N HN 0.225 nan 8.380 nan 0.000 0.496 171 V N 1.516 121.428 119.914 -0.005 0.000 3.090 171 V HA 0.180 4.300 4.120 0.000 0.000 0.237 171 V C 0.120 176.335 176.094 0.200 0.000 1.209 171 V CA 0.496 62.877 62.300 0.135 0.000 1.209 171 V CB 0.149 32.007 31.823 0.058 0.000 0.971 171 V HN 0.572 nan 8.190 nan 0.000 0.477 172 N N 0.806 119.471 118.700 -0.057 0.000 2.417 172 N HA 0.513 5.253 4.740 0.000 0.000 0.274 172 N C -1.541 173.833 175.510 -0.226 0.000 0.987 172 N CA -0.074 52.979 53.050 0.004 0.000 0.912 172 N CB 1.795 40.270 38.487 -0.020 0.000 1.177 172 N HN 0.124 nan 8.380 nan 0.000 0.490 173 F N 0.173 120.154 119.950 0.052 0.000 2.507 173 F HA 0.271 4.798 4.527 0.000 0.000 0.327 173 F C 1.865 177.673 175.800 0.012 0.000 1.068 173 F CA -1.279 56.745 58.000 0.041 0.000 0.965 173 F CB 0.749 39.781 39.000 0.053 0.000 1.192 173 F HN 0.525 nan 8.300 nan 0.000 0.476 174 C N -0.672 118.712 119.300 0.139 0.000 2.440 174 C HA 0.111 4.571 4.460 0.000 0.000 0.278 174 C C 2.183 177.215 174.990 0.069 0.000 1.295 174 C CA 0.840 59.903 59.018 0.074 0.000 1.738 174 C CB -1.471 26.296 27.740 0.045 0.000 1.987 174 C HN 0.939 nan 8.230 nan 0.000 0.492 175 G N 0.612 109.358 108.800 -0.091 0.000 3.026 175 G HA2 0.332 4.292 3.960 0.000 0.000 0.208 175 G HA3 0.332 4.292 3.960 0.000 0.000 0.208 175 G C 0.425 175.210 174.900 -0.191 0.000 1.169 175 G CA -0.320 44.714 45.100 -0.111 0.000 0.788 175 G HN 0.613 nan 8.290 nan 0.000 0.533 176 L N 1.522 122.586 121.223 -0.266 0.000 2.361 176 L HA 0.298 4.638 4.340 0.000 0.000 0.278 176 L C 0.734 177.427 176.870 -0.296 0.000 1.113 176 L CA -0.656 53.864 54.840 -0.533 0.000 0.849 176 L CB 0.796 42.344 42.059 -0.852 0.000 1.155 176 L HN 0.105 nan 8.230 nan 0.000 0.452 177 R N 1.659 122.013 120.500 -0.243 0.000 2.734 177 R HA 0.117 4.457 4.340 0.000 0.000 0.266 177 R C 0.027 176.422 176.300 0.158 0.000 1.044 177 R CA -0.308 55.788 56.100 -0.006 0.000 1.128 177 R CB 0.178 30.485 30.300 0.012 0.000 1.010 177 R HN 0.502 nan 8.270 nan 0.000 0.461 178 T N 2.916 117.564 114.554 0.157 0.000 2.902 178 T HA 0.009 4.359 4.350 0.000 0.000 0.301 178 T C 0.696 175.486 174.700 0.150 0.000 1.012 178 T CA 0.239 62.464 62.100 0.209 0.000 1.151 178 T CB 0.237 69.182 68.868 0.127 0.000 0.946 178 T HN 0.312 nan 8.240 nan 0.000 0.542 179 R N 2.791 123.391 120.500 0.167 0.000 4.071 179 R HA 0.148 4.488 4.340 0.000 0.000 0.220 179 R C 0.784 177.114 176.300 0.050 0.000 1.614 179 R CA -0.345 55.787 56.100 0.053 0.000 1.505 179 R CB -0.225 30.067 30.300 -0.013 0.000 1.384 179 R HN 0.730 nan 8.270 nan 0.000 0.758 180 T N -2.289 112.281 114.554 0.026 0.000 2.916 180 T HA 0.342 4.692 4.350 0.000 0.000 0.303 180 T C 1.321 176.008 174.700 -0.021 0.000 1.025 180 T CA 0.332 62.431 62.100 -0.000 0.000 1.142 180 T CB 1.565 70.418 68.868 -0.025 0.000 0.947 180 T HN 0.597 nan 8.240 nan 0.000 0.544 181 G N 1.575 110.369 108.800 -0.010 0.000 2.259 181 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 181 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 181 G C 1.210 176.128 174.900 0.030 0.000 1.001 181 G CA 0.687 45.786 45.100 -0.002 0.000 0.627 181 G HN 1.086 nan 8.290 nan 0.000 0.501 182 S N 0.567 116.288 115.700 0.035 0.000 2.423 182 S HA -0.065 4.405 4.470 0.000 0.000 0.231 182 S C 2.192 176.811 174.600 0.032 0.000 1.014 182 S CA 1.737 59.963 58.200 0.044 0.000 0.965 182 S CB -0.359 62.870 63.200 0.048 0.000 0.785 182 S HN 0.524 nan 8.310 nan 0.000 0.495 183 N N 1.813 120.525 118.700 0.021 0.000 2.188 183 N HA -0.035 4.705 4.740 0.000 0.000 0.184 183 N C 1.721 177.235 175.510 0.007 0.000 1.018 183 N CA 1.277 54.334 53.050 0.012 0.000 0.858 183 N CB -0.406 38.084 38.487 0.006 0.000 0.989 183 N HN 0.397 nan 8.380 nan 0.000 0.426 184 I N 1.910 122.485 120.570 0.008 0.000 2.163 184 I HA -0.235 3.935 4.170 0.000 0.000 0.243 184 I C 1.544 177.662 176.117 0.001 0.000 1.085 184 I CA 1.409 62.711 61.300 0.003 0.000 1.347 184 I CB -1.099 36.908 38.000 0.012 0.000 1.044 184 I HN 0.049 nan 8.210 nan 0.000 0.408 185 D N 0.385 120.795 120.400 0.018 0.000 2.104 185 D HA -0.200 4.440 4.640 0.000 0.000 0.194 185 D C 2.333 178.632 176.300 -0.002 0.000 0.994 185 D CA 1.263 55.272 54.000 0.016 0.000 0.830 185 D CB -0.660 40.172 40.800 0.053 0.000 0.959 185 D HN 0.366 nan 8.370 nan 0.000 0.452 186 C N 0.958 120.263 119.300 0.008 0.000 2.432 186 C HA -0.150 4.310 4.460 0.000 0.000 0.277 186 C C 2.641 177.626 174.990 -0.009 0.000 1.249 186 C CA 1.192 60.214 59.018 0.005 0.000 1.725 186 C CB -0.767 26.980 27.740 0.012 0.000 2.028 186 C HN 0.214 nan 8.230 nan 0.000 0.477 187 E N 0.941 121.133 120.200 -0.014 0.000 2.118 187 E HA -0.180 4.170 4.350 0.000 0.000 0.195 187 E C 2.156 178.729 176.600 -0.044 0.000 0.992 187 E CA 1.649 58.035 56.400 -0.023 0.000 0.804 187 E CB -0.290 29.398 29.700 -0.021 0.000 0.741 187 E HN 0.640 nan 8.360 nan 0.000 0.458 188 K N -0.283 120.081 120.400 -0.059 0.000 2.002 188 K HA -0.100 4.220 4.320 0.000 0.000 0.209 188 K C 2.261 178.778 176.600 -0.138 0.000 1.048 188 K CA 1.583 57.809 56.287 -0.101 0.000 0.930 188 K CB -0.262 32.169 32.500 -0.115 0.000 0.714 188 K HN 0.177 nan 8.250 nan 0.000 0.438 189 L N 0.414 121.566 121.223 -0.119 0.000 2.056 189 L HA -0.153 4.188 4.340 0.000 0.000 0.207 189 L C 2.749 179.608 176.870 -0.018 0.000 1.078 189 L CA 1.090 55.858 54.840 -0.120 0.000 0.749 189 L CB -0.448 41.590 42.059 -0.035 0.000 0.901 189 L HN 0.215 nan 8.230 nan 0.000 0.433 190 R N 0.672 121.175 120.500 0.005 0.000 2.083 190 R HA -0.239 4.101 4.340 0.000 0.000 0.237 190 R C 2.478 178.784 176.300 0.009 0.000 1.137 190 R CA 1.925 58.044 56.100 0.031 0.000 0.951 190 R CB -0.137 30.171 30.300 0.014 0.000 0.851 190 R HN 0.120 nan 8.270 nan 0.000 0.434 191 R N 0.564 121.042 120.500 -0.037 0.000 2.096 191 R HA -0.160 4.180 4.340 0.000 0.000 0.235 191 R C 2.324 178.569 176.300 -0.091 0.000 1.127 191 R CA 1.944 58.011 56.100 -0.056 0.000 0.968 191 R CB -0.310 29.950 30.300 -0.068 0.000 0.861 191 R HN 0.164 nan 8.270 nan 0.000 0.440 192 R N -0.477 119.924 120.500 -0.165 0.000 2.064 192 R HA -0.052 4.288 4.340 0.000 0.000 0.228 192 R C 1.871 177.989 176.300 -0.302 0.000 1.144 192 R CA 2.103 58.023 56.100 -0.300 0.000 0.932 192 R CB -0.927 29.055 30.300 -0.530 0.000 0.833 192 R HN 0.294 nan 8.270 nan 0.000 0.429 193 F N 0.547 120.390 119.950 -0.178 0.000 2.408 193 F HA -0.096 4.431 4.527 0.000 0.000 0.300 193 F C 2.591 178.425 175.800 0.057 0.000 1.090 193 F CA 1.284 59.208 58.000 -0.128 0.000 1.427 193 F CB -0.168 38.682 39.000 -0.250 0.000 1.070 193 F HN 0.189 nan 8.300 nan 0.000 0.549 194 S N -0.769 115.011 115.700 0.134 0.000 2.371 194 S HA -0.143 4.327 4.470 0.000 0.000 0.224 194 S C 2.284 176.889 174.600 0.009 0.000 1.029 194 S CA 1.461 59.715 58.200 0.090 0.000 0.978 194 S CB -0.270 62.946 63.200 0.026 0.000 0.833 194 S HN 0.272 nan 8.310 nan 0.000 0.466 195 S N 1.481 117.162 115.700 -0.030 0.000 2.419 195 S HA 0.115 4.585 4.470 0.000 0.000 0.233 195 S C 1.368 175.983 174.600 0.026 0.000 1.016 195 S CA 0.661 58.820 58.200 -0.068 0.000 0.974 195 S CB -0.267 62.898 63.200 -0.060 0.000 0.786 195 S HN 0.465 nan 8.310 nan 0.000 0.492 196 L N 0.799 122.111 121.223 0.148 0.000 2.645 196 L HA 0.167 4.507 4.340 0.000 0.000 0.235 196 L C -0.269 176.882 176.870 0.468 0.000 1.150 196 L CA 0.087 55.140 54.840 0.355 0.000 0.911 196 L CB -0.726 41.510 42.059 0.294 0.000 1.077 196 L HN 0.350 nan 8.230 nan 0.000 0.438 197 H N -2.653 116.486 119.070 0.115 0.000 2.880 197 H HA -0.153 4.403 4.556 0.000 0.000 0.304 197 H C -0.627 174.590 175.328 -0.185 0.000 1.259 197 H CA 0.337 56.362 56.048 -0.038 0.000 1.153 197 H CB -2.332 27.363 29.762 -0.112 0.000 1.395 197 H HN 0.147 nan 8.280 nan 0.000 0.420 198 F N -0.417 119.613 119.950 0.134 0.000 2.556 198 F HA 0.463 4.990 4.527 0.000 0.000 0.327 198 F C 0.890 176.725 175.800 0.059 0.000 1.059 198 F CA -1.029 57.031 58.000 0.101 0.000 0.953 198 F CB 1.089 40.161 39.000 0.121 0.000 1.227 198 F HN -0.045 nan 8.300 nan 0.000 0.478 199 M N 3.192 122.937 119.600 0.241 0.000 2.664 199 M HA 0.274 4.754 4.480 0.000 0.000 0.332 199 M C -1.098 175.328 176.300 0.211 0.000 1.354 199 M CA -0.413 54.992 55.300 0.175 0.000 1.399 199 M CB 0.204 32.890 32.600 0.143 0.000 1.224 199 M HN 0.147 nan 8.290 nan 0.000 0.479 200 V N 2.367 122.379 119.914 0.163 0.000 2.614 200 V HA 0.181 4.301 4.120 0.000 0.000 0.291 200 V C 0.179 176.322 176.094 0.083 0.000 1.049 200 V CA -0.221 62.145 62.300 0.111 0.000 1.038 200 V CB 1.105 32.984 31.823 0.093 0.000 0.980 200 V HN 0.714 nan 8.190 nan 0.000 0.481 201 E N 3.706 123.943 120.200 0.062 0.000 2.241 201 E HA 0.558 4.908 4.350 0.000 0.000 0.263 201 E C -1.557 175.058 176.600 0.026 0.000 0.882 201 E CA -0.512 55.916 56.400 0.047 0.000 0.769 201 E CB 2.010 31.742 29.700 0.052 0.000 1.185 201 E HN 0.486 nan 8.360 nan 0.000 0.415 202 V N 4.202 124.129 119.914 0.022 0.000 2.617 202 V HA 0.485 4.605 4.120 0.000 0.000 0.298 202 V C -0.238 175.864 176.094 0.014 0.000 1.048 202 V CA -0.567 61.742 62.300 0.015 0.000 0.964 202 V CB 1.627 33.457 31.823 0.013 0.000 1.004 202 V HN 0.632 nan 8.190 nan 0.000 0.466 203 K N 2.375 122.783 120.400 0.013 0.000 2.615 203 K HA 0.535 4.855 4.320 0.000 0.000 0.249 203 K C -0.143 176.459 176.600 0.003 0.000 0.977 203 K CA -0.425 55.868 56.287 0.009 0.000 0.833 203 K CB 2.301 34.810 32.500 0.015 0.000 1.208 203 K HN 0.897 nan 8.250 nan 0.000 0.443 204 G N 1.070 109.867 108.800 -0.006 0.000 2.477 204 G HA2 0.228 4.188 3.960 0.000 0.000 0.304 204 G HA3 0.228 4.188 3.960 0.000 0.000 0.304 204 G C -0.457 174.418 174.900 -0.042 0.000 1.175 204 G CA -0.339 44.750 45.100 -0.019 0.000 0.907 204 G HN 0.700 nan 8.290 nan 0.000 0.509 205 D N -0.979 119.374 120.400 -0.078 0.000 3.163 205 D HA -0.146 4.494 4.640 0.000 0.000 0.207 205 D C -0.409 175.830 176.300 -0.101 0.000 1.209 205 D CA 0.865 54.781 54.000 -0.140 0.000 0.905 205 D CB -0.378 40.341 40.800 -0.136 0.000 0.832 205 D HN -0.022 nan 8.370 nan 0.000 0.387 206 L N 1.317 122.490 121.223 -0.083 0.000 2.334 206 L HA 0.345 4.686 4.340 0.000 0.000 0.273 206 L C 1.019 177.872 176.870 -0.029 0.000 1.013 206 L CA -0.264 54.554 54.840 -0.036 0.000 0.816 206 L CB 1.996 44.056 42.059 0.002 0.000 1.278 206 L HN 0.008 nan 8.230 nan 0.000 0.431 207 T N 1.485 116.035 114.554 -0.006 0.000 2.849 207 T HA 0.318 4.668 4.350 0.000 0.000 0.284 207 T C 1.305 176.035 174.700 0.050 0.000 1.004 207 T CA 0.254 62.365 62.100 0.019 0.000 1.021 207 T CB 1.387 70.265 68.868 0.017 0.000 1.013 207 T HN 0.732 nan 8.240 nan 0.000 0.527 208 A N 1.866 124.733 122.820 0.077 0.000 1.917 208 A HA -0.149 4.171 4.320 0.000 0.000 0.219 208 A C 2.223 179.844 177.584 0.062 0.000 1.182 208 A CA 1.832 53.921 52.037 0.086 0.000 0.633 208 A CB -0.545 18.515 19.000 0.100 0.000 0.819 208 A HN 0.838 nan 8.150 nan 0.000 0.448 209 K N -0.346 120.084 120.400 0.049 0.000 2.002 209 K HA -0.145 4.175 4.320 0.000 0.000 0.209 209 K C 2.113 178.733 176.600 0.033 0.000 1.048 209 K CA 1.672 57.981 56.287 0.037 0.000 0.930 209 K CB -0.198 32.320 32.500 0.029 0.000 0.714 209 K HN 0.435 nan 8.250 nan 0.000 0.438 210 K N 0.181 120.599 120.400 0.029 0.000 2.097 210 K HA -0.132 4.188 4.320 0.000 0.000 0.206 210 K C 2.211 178.832 176.600 0.035 0.000 1.049 210 K CA 1.707 58.008 56.287 0.025 0.000 0.933 210 K CB -0.107 32.402 32.500 0.015 0.000 0.717 210 K HN 0.203 nan 8.250 nan 0.000 0.442 211 M N 0.333 119.961 119.600 0.047 0.000 2.065 211 M HA -0.203 4.277 4.480 0.000 0.000 0.259 211 M C 2.256 178.600 176.300 0.073 0.000 1.069 211 M CA 1.538 56.877 55.300 0.065 0.000 1.110 211 M CB -0.449 32.199 32.600 0.080 0.000 1.328 211 M HN -0.071 nan 8.290 nan 0.000 0.405 212 V N 0.625 120.578 119.914 0.065 0.000 2.282 212 V HA -0.282 3.838 4.120 0.000 0.000 0.249 212 V C 2.438 178.556 176.094 0.040 0.000 1.057 212 V CA 1.453 63.788 62.300 0.058 0.000 1.032 212 V CB -0.767 31.081 31.823 0.043 0.000 0.645 212 V HN 0.419 nan 8.190 nan 0.000 0.447 213 L N 0.027 121.268 121.223 0.030 0.000 2.012 213 L HA -0.176 4.165 4.340 0.000 0.000 0.210 213 L C 2.757 179.641 176.870 0.022 0.000 1.073 213 L CA 2.549 57.400 54.840 0.017 0.000 0.748 213 L CB -1.808 40.259 42.059 0.014 0.000 0.891 213 L HN 0.404 nan 8.230 nan 0.000 0.431 214 A N -0.253 122.590 122.820 0.038 0.000 1.908 214 A HA -0.215 4.105 4.320 0.000 0.000 0.218 214 A C 2.374 180.003 177.584 0.076 0.000 1.181 214 A CA 1.631 53.697 52.037 0.049 0.000 0.627 214 A CB -0.685 18.349 19.000 0.056 0.000 0.818 214 A HN 0.409 nan 8.150 nan 0.000 0.445 215 L N -0.866 120.420 121.223 0.105 0.000 2.017 215 L HA -0.175 4.165 4.340 0.000 0.000 0.208 215 L C 2.629 179.493 176.870 -0.009 0.000 1.073 215 L CA 1.104 56.045 54.840 0.168 0.000 0.745 215 L CB -0.533 41.666 42.059 0.233 0.000 0.894 215 L HN 0.379 nan 8.230 nan 0.000 0.432 216 L N -0.197 120.997 121.223 -0.048 0.000 2.046 216 L HA -0.224 4.117 4.340 0.000 0.000 0.208 216 L C 2.648 179.473 176.870 -0.076 0.000 1.077 216 L CA 1.263 56.039 54.840 -0.107 0.000 0.747 216 L CB -0.424 41.599 42.059 -0.060 0.000 0.896 216 L HN 0.312 nan 8.230 nan 0.000 0.432 217 E N 0.586 120.770 120.200 -0.026 0.000 2.209 217 E HA -0.265 4.085 4.350 0.000 0.000 0.196 217 E C 1.923 178.516 176.600 -0.011 0.000 0.993 217 E CA 1.269 57.658 56.400 -0.018 0.000 0.819 217 E CB -0.226 29.470 29.700 -0.006 0.000 0.745 217 E HN 0.311 nan 8.360 nan 0.000 0.477 218 L N -0.158 121.084 121.223 0.033 0.000 2.131 218 L HA 0.244 4.584 4.340 0.000 0.000 0.206 218 L C 2.152 179.132 176.870 0.184 0.000 1.087 218 L CA 1.858 56.773 54.840 0.125 0.000 0.767 218 L CB -0.814 41.433 42.059 0.313 0.000 0.917 218 L HN 0.174 nan 8.230 nan 0.000 0.441 219 A N -0.585 122.212 122.820 -0.038 0.000 2.066 219 A HA -0.103 4.217 4.320 0.000 0.000 0.218 219 A C 2.279 179.886 177.584 0.038 0.000 1.157 219 A CA 0.981 52.976 52.037 -0.070 0.000 0.670 219 A CB -0.496 18.214 19.000 -0.483 0.000 0.804 219 A HN 0.472 nan 8.150 nan 0.000 0.453 220 R N -0.783 119.708 120.500 -0.015 0.000 2.316 220 R HA 0.018 4.358 4.340 0.000 0.000 0.202 220 R C 0.676 176.960 176.300 -0.027 0.000 1.029 220 R CA 0.188 56.278 56.100 -0.017 0.000 1.018 220 R CB -0.093 30.188 30.300 -0.032 0.000 0.888 220 R HN 0.499 nan 8.270 nan 0.000 0.471 221 Q N 0.841 120.606 119.800 -0.059 0.000 2.443 221 Q HA 0.029 4.369 4.340 0.000 0.000 0.232 221 Q C -0.592 175.267 176.000 -0.235 0.000 1.026 221 Q CA 0.405 56.081 55.803 -0.212 0.000 0.924 221 Q CB 0.931 29.410 28.738 -0.432 0.000 1.256 221 Q HN -0.028 nan 8.270 nan 0.000 0.519 225 G N 1.847 110.741 108.800 0.156 0.000 2.732 225 G HA2 -0.366 3.595 3.960 0.000 0.000 0.222 225 G HA3 -0.366 3.595 3.960 0.000 0.000 0.222 225 G C 1.537 176.491 174.900 0.090 0.000 1.203 225 G CA 1.966 47.132 45.100 0.110 0.000 0.780 225 G HN 0.437 nan 8.290 nan 0.000 0.621 226 A N -0.539 122.323 122.820 0.069 0.000 2.278 226 A HA 0.611 4.931 4.320 0.000 0.000 0.212 226 A C 0.904 178.512 177.584 0.041 0.000 1.213 226 A CA -0.094 51.971 52.037 0.047 0.000 0.840 226 A CB -0.082 18.935 19.000 0.029 0.000 0.866 226 A HN 0.327 nan 8.150 nan 0.000 0.489 227 L N -0.982 120.283 121.223 0.070 0.000 2.358 227 L HA 0.375 4.716 4.340 0.000 0.000 0.268 227 L C 0.283 177.196 176.870 0.072 0.000 1.032 227 L CA -0.807 54.065 54.840 0.054 0.000 0.805 227 L CB 1.044 43.155 42.059 0.085 0.000 1.253 227 L HN 0.114 nan 8.230 nan 0.000 0.452 228 D N -0.701 119.723 120.400 0.041 0.000 2.423 228 D HA 0.121 4.761 4.640 0.000 0.000 0.208 228 D C -0.132 176.208 176.300 0.068 0.000 1.068 228 D CA 0.472 54.503 54.000 0.052 0.000 0.860 228 D CB 0.848 41.664 40.800 0.026 0.000 0.992 228 D HN 0.349 nan 8.370 nan 0.000 0.504 229 C N -0.101 119.271 119.300 0.120 0.000 3.285 229 C HA 0.631 5.091 4.460 0.000 0.000 0.325 229 C C -1.407 173.743 174.990 0.267 0.000 1.304 229 C CA -0.839 58.284 59.018 0.176 0.000 1.319 229 C CB 1.042 28.958 27.740 0.293 0.000 1.640 229 C HN 0.333 nan 8.230 nan 0.000 0.477 230 C N 3.658 123.001 119.300 0.071 0.000 2.563 230 C HA 0.928 5.389 4.460 0.000 0.000 0.314 230 C C -0.964 173.854 174.990 -0.286 0.000 1.199 230 C CA -0.064 58.921 59.018 -0.055 0.000 1.564 230 C CB 0.889 28.485 27.740 -0.240 0.000 2.173 230 C HN 0.864 nan 8.230 nan 0.000 0.485 231 V N 5.199 124.876 119.914 -0.395 0.000 2.760 231 V HA 0.669 4.789 4.120 0.000 0.000 0.309 231 V C -0.762 174.997 176.094 -0.558 0.000 1.077 231 V CA -0.394 61.555 62.300 -0.585 0.000 0.910 231 V CB 2.070 33.344 31.823 -0.914 0.000 1.008 231 V HN 0.760 nan 8.190 nan 0.000 0.424 232 V N 4.940 124.515 119.914 -0.565 0.000 2.638 232 V HA 0.652 4.773 4.120 0.000 0.000 0.306 232 V C -0.707 175.307 176.094 -0.133 0.000 1.052 232 V CA -0.562 61.516 62.300 -0.370 0.000 0.885 232 V CB 2.180 33.729 31.823 -0.457 0.000 0.999 232 V HN 0.592 nan 8.190 nan 0.000 0.424 233 V N 5.954 125.827 119.914 -0.067 0.000 2.709 233 V HA 0.607 4.727 4.120 0.000 0.000 0.308 233 V C -0.614 175.518 176.094 0.064 0.000 1.062 233 V CA -0.442 61.886 62.300 0.048 0.000 0.901 233 V CB 2.156 33.975 31.823 -0.006 0.000 1.003 233 V HN 0.717 nan 8.190 nan 0.000 0.425 234 I N 5.310 125.940 120.570 0.100 0.000 2.499 234 I HA 0.489 4.659 4.170 0.000 0.000 0.288 234 I C -1.068 175.096 176.117 0.079 0.000 1.048 234 I CA -0.490 60.864 61.300 0.090 0.000 1.062 234 I CB 2.064 40.129 38.000 0.109 0.000 1.238 234 I HN 0.333 nan 8.210 nan 0.000 0.426 235 L N 5.607 126.876 121.223 0.077 0.000 2.319 235 L HA 0.721 5.061 4.340 0.000 0.000 0.281 235 L C -0.069 176.858 176.870 0.095 0.000 1.005 235 L CA -0.152 54.729 54.840 0.069 0.000 0.828 235 L CB 1.559 43.657 42.059 0.065 0.000 1.227 235 L HN 0.654 nan 8.230 nan 0.000 0.415 236 S N 0.274 116.024 115.700 0.084 0.000 2.669 236 S HA 0.368 4.839 4.470 0.000 0.000 0.266 236 S C -1.294 173.333 174.600 0.046 0.000 1.149 236 S CA -0.753 57.539 58.200 0.153 0.000 0.842 236 S CB 1.059 64.435 63.200 0.293 0.000 1.160 236 S HN 0.608 nan 8.310 nan 0.000 0.487 237 H N 0.568 119.738 119.070 0.165 0.000 2.629 237 H HA 0.388 4.944 4.556 0.000 0.000 0.357 237 H C 0.774 176.221 175.328 0.198 0.000 1.121 237 H CA 0.813 56.921 56.048 0.101 0.000 1.406 237 H CB 0.575 30.321 29.762 -0.027 0.000 1.456 237 H HN 0.721 nan 8.280 nan 0.000 0.579 238 G N 0.228 109.194 108.800 0.276 0.000 2.425 238 G HA2 0.316 4.276 3.960 0.000 0.000 0.302 238 G HA3 0.316 4.276 3.960 0.000 0.000 0.302 238 G C 0.573 175.532 174.900 0.099 0.000 1.159 238 G CA -0.339 44.858 45.100 0.161 0.000 0.865 238 G HN 0.768 nan 8.290 nan 0.000 0.515 239 C N 1.612 120.845 119.300 -0.112 0.000 2.662 239 C HA 0.483 4.943 4.460 0.000 0.000 0.307 239 C C -1.160 173.800 174.990 -0.049 0.000 1.796 239 C CA 0.555 59.418 59.018 -0.259 0.000 2.153 239 C CB -0.300 27.044 27.740 -0.659 0.000 1.725 239 C HN 0.645 nan 8.230 nan 0.000 0.733 240 P HA 0.397 nan 4.420 nan 0.000 0.270 240 P C -0.125 177.029 177.300 -0.243 0.000 1.216 240 P CA 1.688 64.628 63.100 -0.266 0.000 0.788 240 P CB -0.296 31.201 31.700 -0.339 0.000 0.883 241 G N -1.078 107.562 108.800 -0.266 0.000 2.712 241 G HA2 0.494 4.454 3.960 0.000 0.000 0.686 241 G HA3 0.494 4.454 3.960 0.000 0.000 0.686 241 G C -1.099 173.779 174.900 -0.036 0.000 1.181 241 G CA -0.172 44.750 45.100 -0.296 0.000 0.762 241 G HN 0.826 nan 8.290 nan 0.000 0.641 242 A N -0.096 122.779 122.820 0.092 0.000 2.605 242 A HA 1.068 5.389 4.320 0.000 0.000 0.294 242 A C -0.307 177.303 177.584 0.043 0.000 1.062 242 A CA 0.232 52.287 52.037 0.030 0.000 0.682 242 A CB 1.559 20.512 19.000 -0.079 0.000 1.278 242 A HN 2.511 nan 8.150 nan 0.000 0.410 243 V N -1.438 118.479 119.914 0.003 0.000 2.760 243 V HA 0.694 4.814 4.120 0.000 0.000 0.309 243 V C -0.942 175.174 176.094 0.037 0.000 1.077 243 V CA -0.990 61.331 62.300 0.035 0.000 0.910 243 V CB 1.079 32.972 31.823 0.117 0.000 1.008 243 V HN 0.825 nan 8.190 nan 0.000 0.424 244 Y N 2.216 122.644 120.300 0.213 0.000 2.377 244 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 244 Y C 1.445 177.540 175.900 0.324 0.000 1.108 244 Y CA 0.898 59.155 58.100 0.262 0.000 1.308 244 Y CB 1.408 40.044 38.460 0.294 0.000 1.216 244 Y HN 1.031 nan 8.280 nan 0.000 0.518 245 G N 0.435 109.487 108.800 0.420 0.000 2.588 245 G HA2 0.204 4.164 3.960 0.000 0.000 0.281 245 G HA3 0.204 4.164 3.960 0.000 0.000 0.281 245 G C 0.896 175.928 174.900 0.220 0.000 1.236 245 G CA -0.111 45.134 45.100 0.241 0.000 0.969 245 G HN 0.701 nan 8.290 nan 0.000 0.504 246 T N -1.877 112.633 114.554 -0.074 0.000 2.915 246 T HA -0.143 4.207 4.350 0.000 0.000 0.269 246 T C 1.511 176.211 174.700 -0.000 0.000 1.071 246 T CA 1.732 63.646 62.100 -0.310 0.000 1.132 246 T CB -0.165 68.484 68.868 -0.366 0.000 0.878 246 T HN 0.593 nan 8.240 nan 0.000 0.479 247 D N 1.544 121.981 120.400 0.061 0.000 2.363 247 D HA 0.234 4.874 4.640 0.000 0.000 0.220 247 D C 1.264 177.636 176.300 0.119 0.000 0.994 247 D CA 0.636 54.683 54.000 0.078 0.000 0.890 247 D CB -0.625 40.213 40.800 0.063 0.000 0.906 247 D HN 0.723 nan 8.370 nan 0.000 0.530 255 P HA 0.549 nan 4.420 nan 0.000 0.278 255 P C -1.418 175.893 177.300 0.018 0.000 1.258 255 P CA -0.088 62.996 63.100 -0.027 0.000 0.811 255 P CB 1.243 32.845 31.700 -0.163 0.000 1.063 256 V N 0.872 120.788 119.914 0.003 0.000 2.462 256 V HA 0.159 4.279 4.120 0.000 0.000 0.288 256 V C 0.623 176.727 176.094 0.017 0.000 1.020 256 V CA -0.622 61.696 62.300 0.031 0.000 0.857 256 V CB 1.075 32.938 31.823 0.067 0.000 1.013 256 V HN 0.742 nan 8.190 nan 0.000 0.431 257 S N 3.679 119.379 115.700 0.000 0.000 2.572 257 S HA 0.258 4.728 4.470 0.000 0.000 0.279 257 S C 1.232 175.835 174.600 0.004 0.000 1.341 257 S CA -0.352 57.841 58.200 -0.012 0.000 1.043 257 S CB 1.607 64.787 63.200 -0.033 0.000 0.887 257 S HN 0.390 nan 8.310 nan 0.000 0.516 258 V N 2.761 122.677 119.914 0.003 0.000 2.407 258 V HA -0.216 3.904 4.120 0.000 0.000 0.248 258 V C 2.762 178.817 176.094 -0.066 0.000 1.055 258 V CA 2.317 64.618 62.300 0.001 0.000 1.049 258 V CB -1.418 30.420 31.823 0.025 0.000 0.662 258 V HN 1.062 nan 8.190 nan 0.000 0.455 259 E N 0.799 120.953 120.200 -0.076 0.000 2.160 259 E HA -0.302 4.048 4.350 0.000 0.000 0.195 259 E C 2.212 178.770 176.600 -0.070 0.000 0.991 259 E CA 1.623 57.964 56.400 -0.099 0.000 0.810 259 E CB -0.331 29.308 29.700 -0.100 0.000 0.742 259 E HN 0.588 nan 8.360 nan 0.000 0.466 260 K N 1.081 121.461 120.400 -0.034 0.000 2.116 260 K HA -0.061 4.259 4.320 0.000 0.000 0.203 260 K C 2.166 178.782 176.600 0.027 0.000 1.052 260 K CA 0.900 57.183 56.287 -0.007 0.000 0.952 260 K CB -0.038 32.467 32.500 0.008 0.000 0.729 260 K HN 0.184 nan 8.250 nan 0.000 0.446 261 I N 0.999 121.596 120.570 0.044 0.000 2.179 261 I HA -0.289 3.881 4.170 0.000 0.000 0.242 261 I C 2.286 178.495 176.117 0.153 0.000 1.088 261 I CA 0.943 62.329 61.300 0.144 0.000 1.357 261 I CB -0.246 37.838 38.000 0.139 0.000 1.051 261 I HN -0.056 nan 8.210 nan 0.000 0.409 262 V N 1.260 121.078 119.914 -0.159 0.000 2.231 262 V HA -0.324 3.796 4.120 0.000 0.000 0.248 262 V C 2.150 178.264 176.094 0.032 0.000 1.054 262 V CA 2.173 64.275 62.300 -0.330 0.000 1.015 262 V CB -0.898 30.698 31.823 -0.377 0.000 0.638 262 V HN 0.476 nan 8.190 nan 0.000 0.444 263 N N -0.030 118.672 118.700 0.004 0.000 2.289 263 N HA -0.072 4.668 4.740 0.000 0.000 0.184 263 N C 1.698 177.235 175.510 0.045 0.000 1.016 263 N CA 1.355 54.419 53.050 0.023 0.000 0.872 263 N CB -0.297 38.178 38.487 -0.020 0.000 0.973 263 N HN 0.474 nan 8.380 nan 0.000 0.433 264 I N -0.280 120.323 120.570 0.055 0.000 2.700 264 I HA -0.197 3.973 4.170 0.000 0.000 0.261 264 I C 0.552 176.501 176.117 -0.280 0.000 1.219 264 I CA 1.034 62.270 61.300 -0.107 0.000 1.463 264 I CB -0.178 37.744 38.000 -0.130 0.000 1.092 264 I HN -0.025 nan 8.210 nan 0.000 0.452 265 F N 0.333 120.356 119.950 0.122 0.000 2.668 265 F HA 0.141 4.668 4.527 0.000 0.000 0.301 265 F C 1.061 176.922 175.800 0.102 0.000 1.106 265 F CA -0.996 57.089 58.000 0.142 0.000 1.289 265 F CB -0.453 38.720 39.000 0.288 0.000 1.006 265 F HN 0.123 nan 8.300 nan 0.000 0.535 266 N N -0.121 118.678 118.700 0.166 0.000 2.285 266 N HA 0.172 4.912 4.740 0.000 0.000 0.262 266 N C 1.648 177.213 175.510 0.091 0.000 1.299 266 N CA 0.298 53.415 53.050 0.113 0.000 0.930 266 N CB -0.197 38.322 38.487 0.052 0.000 1.157 266 N HN 0.002 nan 8.380 nan 0.000 0.532 267 G N -1.445 107.399 108.800 0.074 0.000 2.418 267 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 267 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 267 G C 1.182 176.112 174.900 0.050 0.000 1.158 267 G CA 1.318 46.458 45.100 0.067 0.000 0.771 267 G HN 0.621 nan 8.290 nan 0.000 0.545 268 T N 1.087 115.662 114.554 0.035 0.000 2.737 268 T HA -0.065 4.285 4.350 0.000 0.000 0.265 268 T C 2.830 177.539 174.700 0.016 0.000 1.038 268 T CA 1.542 63.656 62.100 0.023 0.000 1.144 268 T CB -0.228 68.647 68.868 0.012 0.000 0.866 268 T HN 0.260 nan 8.240 nan 0.000 0.434 269 S N -0.296 115.409 115.700 0.008 0.000 2.428 269 S HA 0.016 4.486 4.470 0.000 0.000 0.230 269 S C 1.274 175.868 174.600 -0.011 0.000 1.014 269 S CA 0.346 58.536 58.200 -0.015 0.000 0.957 269 S CB -0.087 63.086 63.200 -0.044 0.000 0.784 269 S HN 0.592 nan 8.310 nan 0.000 0.499 270 C N 3.502 122.817 119.300 0.025 0.000 3.495 270 C HA 0.393 4.853 4.460 0.000 0.000 0.201 270 C C -1.659 173.388 174.990 0.094 0.000 1.408 270 C CA -1.898 57.157 59.018 0.061 0.000 1.367 270 C CB 0.233 28.015 27.740 0.068 0.000 1.845 270 C HN 0.272 nan 8.230 nan 0.000 0.500 271 P HA -0.148 nan 4.420 nan 0.000 0.217 271 P C 1.715 179.078 177.300 0.106 0.000 1.148 271 P CA 1.460 64.608 63.100 0.081 0.000 0.828 271 P CB 0.206 31.943 31.700 0.062 0.000 0.783 272 S N -0.471 115.312 115.700 0.138 0.000 2.392 272 S HA -0.125 4.346 4.470 0.000 0.000 0.232 272 S C 1.720 176.436 174.600 0.192 0.000 1.041 272 S CA 1.037 59.349 58.200 0.186 0.000 1.026 272 S CB -0.775 62.593 63.200 0.280 0.000 0.845 272 S HN 0.127 nan 8.310 nan 0.000 0.465 273 L N 1.041 122.355 121.223 0.152 0.000 2.628 273 L HA 0.304 4.644 4.340 0.000 0.000 0.229 273 L C 1.174 178.101 176.870 0.096 0.000 1.137 273 L CA -0.314 54.580 54.840 0.089 0.000 0.909 273 L CB -0.396 41.659 42.059 -0.008 0.000 1.137 273 L HN 0.255 nan 8.230 nan 0.000 0.470 274 G N -0.501 108.361 108.800 0.103 0.000 2.265 274 G HA2 0.287 4.247 3.960 0.000 0.000 0.240 274 G HA3 0.287 4.247 3.960 0.000 0.000 0.240 274 G C 1.163 176.127 174.900 0.107 0.000 1.270 274 G CA 0.459 45.618 45.100 0.099 0.000 0.901 274 G HN 0.444 nan 8.290 nan 0.000 0.507 275 G N 1.535 110.409 108.800 0.123 0.000 2.234 275 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 275 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 275 G C 0.557 175.575 174.900 0.195 0.000 0.987 275 G CA 0.931 46.123 45.100 0.153 0.000 0.625 275 G HN 0.866 nan 8.290 nan 0.000 0.532 276 K N 1.806 122.284 120.400 0.131 0.000 2.110 276 K HA 0.522 4.843 4.320 0.000 0.000 0.263 276 K C -2.445 174.130 176.600 -0.043 0.000 0.975 276 K CA -1.917 54.413 56.287 0.073 0.000 0.895 276 K CB 1.817 34.352 32.500 0.059 0.000 1.060 276 K HN 0.056 nan 8.250 nan 0.000 0.448 277 P HA 0.076 nan 4.420 nan 0.000 0.276 277 P C -1.294 175.911 177.300 -0.158 0.000 1.253 277 P CA -0.167 62.707 63.100 -0.375 0.000 0.766 277 P CB 0.589 31.775 31.700 -0.857 0.000 0.845 278 K N 3.887 124.256 120.400 -0.051 0.000 2.281 278 K HA 0.443 4.763 4.320 0.000 0.000 0.272 278 K C -0.180 176.392 176.600 -0.046 0.000 1.048 278 K CA -0.480 55.753 56.287 -0.090 0.000 0.898 278 K CB 0.862 33.423 32.500 0.102 0.000 1.128 278 K HN 0.445 nan 8.250 nan 0.000 0.460 279 L N 4.357 125.405 121.223 -0.292 0.000 2.307 279 L HA 0.543 4.883 4.340 0.000 0.000 0.284 279 L C -0.822 175.763 176.870 -0.474 0.000 1.023 279 L CA -0.878 53.872 54.840 -0.151 0.000 0.810 279 L CB 0.618 42.670 42.059 -0.011 0.000 1.231 279 L HN 0.429 nan 8.230 nan 0.000 0.423 280 F N 2.422 122.239 119.950 -0.220 0.000 2.477 280 F HA 0.498 5.025 4.527 0.000 0.000 0.335 280 F C -0.429 175.177 175.800 -0.322 0.000 1.130 280 F CA -0.539 57.340 58.000 -0.202 0.000 0.948 280 F CB 1.445 40.364 39.000 -0.135 0.000 1.154 280 F HN 0.137 nan 8.300 nan 0.000 0.439 281 F N 4.406 124.438 119.950 0.136 0.000 2.402 281 F HA 0.617 5.144 4.527 0.000 0.000 0.355 281 F C -0.507 175.338 175.800 0.073 0.000 1.123 281 F CA -0.768 57.312 58.000 0.133 0.000 1.021 281 F CB 1.227 40.314 39.000 0.144 0.000 1.160 281 F HN 0.148 nan 8.300 nan 0.000 0.451 282 I N 2.929 123.576 120.570 0.129 0.000 2.436 282 I HA 0.339 4.509 4.170 0.000 0.000 0.289 282 I C -0.677 175.319 176.117 -0.202 0.000 1.010 282 I CA -0.635 60.642 61.300 -0.039 0.000 1.098 282 I CB 1.913 39.837 38.000 -0.128 0.000 1.266 282 I HN 0.410 nan 8.210 nan 0.000 0.434 283 Q N 5.734 125.458 119.800 -0.126 0.000 2.454 283 Q HA 0.710 5.050 4.340 0.000 0.000 0.255 283 Q C -1.153 174.760 176.000 -0.146 0.000 1.034 283 Q CA -0.509 55.202 55.803 -0.154 0.000 0.736 283 Q CB 1.554 30.311 28.738 0.031 0.000 1.210 283 Q HN 0.704 nan 8.270 nan 0.000 0.500 284 A N 3.397 126.068 122.820 -0.248 0.000 2.621 284 A HA 0.385 4.705 4.320 0.000 0.000 0.329 284 A C -0.436 177.123 177.584 -0.042 0.000 1.458 284 A CA -0.533 51.433 52.037 -0.117 0.000 1.052 284 A CB -0.230 18.694 19.000 -0.128 0.000 1.142 284 A HN 0.805 nan 8.150 nan 0.000 0.523 285 C N 3.050 122.337 119.300 -0.022 0.000 2.116 285 C HA 0.685 5.145 4.460 0.000 0.000 0.367 285 C C 1.200 176.224 174.990 0.055 0.000 1.039 285 C CA 0.871 59.892 59.018 0.005 0.000 1.465 285 C CB -1.685 26.062 27.740 0.013 0.000 1.783 285 C HN 1.439 nan 8.230 nan 0.000 0.470 286 G N 2.239 111.132 108.800 0.153 0.000 2.396 286 G HA2 0.485 4.445 3.960 0.000 0.000 0.254 286 G HA3 0.485 4.445 3.960 0.000 0.000 0.254 286 G C -0.213 174.887 174.900 0.334 0.000 1.248 286 G CA -0.241 45.049 45.100 0.318 0.000 1.033 286 G HN 2.052 nan 8.290 nan 0.000 0.502 320 S N 0.026 115.743 115.700 0.028 0.000 2.730 320 S HA 0.888 5.358 4.470 0.000 0.000 0.284 320 S C -1.344 173.279 174.600 0.038 0.000 1.153 320 S CA -0.477 57.742 58.200 0.032 0.000 0.995 320 S CB 0.991 64.208 63.200 0.028 0.000 1.058 320 S HN 0.446 nan 8.310 nan 0.000 0.552 321 L N 1.457 122.706 121.223 0.044 0.000 2.466 321 L HA 0.526 4.866 4.340 0.000 0.000 0.258 321 L C -2.614 174.289 176.870 0.054 0.000 0.973 321 L CA -1.720 53.153 54.840 0.054 0.000 0.826 321 L CB 1.205 43.304 42.059 0.067 0.000 1.372 321 L HN 0.403 nan 8.230 nan 0.000 0.409 322 P HA 0.203 nan 4.420 nan 0.000 0.265 322 P C 0.669 178.000 177.300 0.051 0.000 1.193 322 P CA 0.031 63.163 63.100 0.053 0.000 0.765 322 P CB 0.529 32.268 31.700 0.065 0.000 0.823 323 T N 3.710 118.284 114.554 0.033 0.000 2.685 323 T HA -0.101 4.250 4.350 0.000 0.000 0.268 323 T C -0.771 173.946 174.700 0.029 0.000 1.034 323 T CA 1.712 63.829 62.100 0.029 0.000 1.149 323 T CB -1.158 67.716 68.868 0.010 0.000 0.860 323 T HN 0.583 nan 8.240 nan 0.000 0.449 324 P HA 0.229 nan 4.420 nan 0.000 0.258 324 P C 0.005 177.329 177.300 0.040 0.000 1.416 324 P CA 0.095 63.184 63.100 -0.019 0.000 0.927 324 P CB -0.241 31.387 31.700 -0.119 0.000 1.444 325 S N 0.304 116.060 115.700 0.094 0.000 2.579 325 S HA 0.069 4.539 4.470 0.000 0.000 0.275 325 S C 0.402 175.113 174.600 0.185 0.000 1.345 325 S CA -0.076 58.217 58.200 0.155 0.000 1.031 325 S CB -0.225 63.060 63.200 0.141 0.000 0.892 325 S HN 0.141 nan 8.310 nan 0.000 0.529 326 D N -0.162 120.383 120.400 0.243 0.000 2.772 326 D HA -0.121 4.519 4.640 0.000 0.000 0.233 326 D C -0.646 175.788 176.300 0.223 0.000 1.143 326 D CA 0.695 54.842 54.000 0.245 0.000 0.700 326 D CB -1.249 39.677 40.800 0.210 0.000 1.076 326 D HN 0.495 nan 8.370 nan 0.000 0.430 327 I N 0.527 121.259 120.570 0.271 0.000 2.336 327 I HA 0.437 4.607 4.170 0.000 0.000 0.292 327 I C 0.100 176.422 176.117 0.341 0.000 0.991 327 I CA -0.522 60.940 61.300 0.270 0.000 1.227 327 I CB 1.026 39.097 38.000 0.119 0.000 1.366 327 I HN -0.075 nan 8.210 nan 0.000 0.466 328 F N 7.022 127.096 119.950 0.207 0.000 2.562 328 F HA 0.570 5.097 4.527 0.000 0.000 0.319 328 F C -1.108 174.752 175.800 0.100 0.000 1.154 328 F CA -0.509 57.573 58.000 0.137 0.000 0.931 328 F CB 1.466 40.492 39.000 0.043 0.000 1.198 328 F HN 0.080 nan 8.300 nan 0.000 0.444 329 V N 4.420 123.960 119.914 -0.623 0.000 2.495 329 V HA 0.509 4.629 4.120 0.000 0.000 0.298 329 V C -0.550 175.092 176.094 -0.753 0.000 1.031 329 V CA -0.786 61.232 62.300 -0.470 0.000 0.871 329 V CB 1.740 33.363 31.823 -0.333 0.000 0.988 329 V HN 0.745 nan 8.190 nan 0.000 0.432 330 S N 4.420 119.874 115.700 -0.409 0.000 2.498 330 S HA 0.574 5.044 4.470 0.000 0.000 0.324 330 S C -1.339 173.171 174.600 -0.150 0.000 1.071 330 S CA -0.396 57.676 58.200 -0.212 0.000 1.113 330 S CB 0.306 63.547 63.200 0.068 0.000 0.976 330 S HN 0.631 nan 8.310 nan 0.000 0.462 331 Y N 4.118 124.172 120.300 -0.411 0.000 2.334 331 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 331 Y C -0.139 175.645 175.900 -0.193 0.000 0.960 331 Y CA -0.230 57.686 58.100 -0.306 0.000 1.164 331 Y CB 1.420 39.605 38.460 -0.459 0.000 1.155 331 Y HN 0.627 nan 8.280 nan 0.000 0.478 332 S N 3.632 119.048 115.700 -0.473 0.000 2.561 332 S HA 0.475 4.945 4.470 0.000 0.000 0.303 332 S C -0.553 173.805 174.600 -0.404 0.000 1.110 332 S CA -0.350 57.579 58.200 -0.453 0.000 1.034 332 S CB 0.684 63.288 63.200 -0.993 0.000 1.010 332 S HN 0.764 nan 8.310 nan 0.000 0.482 333 T N 2.698 117.163 114.554 -0.149 0.000 3.514 333 T HA 0.404 4.754 4.350 0.000 0.000 0.259 333 T C -0.806 173.918 174.700 0.041 0.000 1.466 333 T CA -0.430 61.636 62.100 -0.056 0.000 1.562 333 T CB -0.606 68.297 68.868 0.058 0.000 0.924 333 T HN 0.428 nan 8.240 nan 0.000 0.678 334 F N 4.730 124.592 119.950 -0.148 0.000 2.361 334 F HA 0.556 5.083 4.527 0.000 0.000 0.364 334 F C -2.309 173.472 175.800 -0.031 0.000 1.117 334 F CA -2.503 55.459 58.000 -0.064 0.000 1.071 334 F CB 1.475 40.463 39.000 -0.020 0.000 1.188 334 F HN 0.166 nan 8.300 nan 0.000 0.464 335 P HA 0.513 nan 4.420 nan 0.000 0.275 335 P C -0.667 176.053 177.300 -0.966 0.000 1.266 335 P CA -0.215 62.535 63.100 -0.583 0.000 0.793 335 P CB 1.237 32.671 31.700 -0.443 0.000 1.074 336 G N -0.297 107.945 108.800 -0.930 0.000 3.393 336 G HA2 0.146 4.106 3.960 0.000 0.000 0.676 336 G HA3 0.146 4.106 3.960 0.000 0.000 0.676 336 G C -1.117 173.547 174.900 -0.393 0.000 1.224 336 G CA -0.941 43.690 45.100 -0.782 0.000 1.109 336 G HN 0.213 nan 8.290 nan 0.000 0.519 337 F N 1.819 121.859 119.950 0.151 0.000 2.399 337 F HA 0.563 5.090 4.527 0.000 0.000 0.328 337 F C 1.857 177.842 175.800 0.307 0.000 1.084 337 F CA -0.773 57.346 58.000 0.198 0.000 1.053 337 F CB 0.953 40.021 39.000 0.113 0.000 1.209 337 F HN 0.245 nan 8.300 nan 0.000 0.502 338 V N 0.008 120.199 119.914 0.462 0.000 2.317 338 V HA -0.263 3.857 4.120 0.000 0.000 0.251 338 V C 1.098 177.417 176.094 0.375 0.000 1.065 338 V CA 2.117 64.650 62.300 0.388 0.000 1.049 338 V CB -0.575 31.375 31.823 0.211 0.000 0.651 338 V HN 0.714 nan 8.190 nan 0.000 0.450 339 S N 0.142 116.030 115.700 0.313 0.000 2.601 339 S HA 0.172 4.642 4.470 0.000 0.000 0.312 339 S C 0.726 175.485 174.600 0.264 0.000 1.107 339 S CA -0.798 57.539 58.200 0.229 0.000 1.129 339 S CB 0.290 63.546 63.200 0.093 0.000 0.982 339 S HN 0.559 nan 8.310 nan 0.000 0.469 340 W N 6.080 127.499 121.300 0.199 0.000 2.292 340 W HA -0.231 4.430 4.660 0.001 0.000 0.304 340 W C 0.896 177.558 176.519 0.238 0.000 1.228 340 W CA 1.115 58.572 57.345 0.187 0.000 1.241 340 W CB -0.604 28.892 29.460 0.060 0.000 1.142 340 W HN 0.655 nan 8.180 nan 0.000 0.520 341 R N 0.594 120.601 120.500 -0.821 0.000 2.189 341 R HA -0.073 4.267 4.340 0.000 0.000 0.218 341 R C -0.094 176.006 176.300 -0.333 0.000 1.074 341 R CA 1.103 56.684 56.100 -0.865 0.000 0.991 341 R CB -0.343 29.373 30.300 -0.973 0.000 0.883 341 R HN -0.019 nan 8.270 nan 0.000 0.457 342 D N -0.455 119.834 120.400 -0.185 0.000 2.425 342 D HA 0.167 4.808 4.640 0.000 0.000 0.240 342 D C -2.210 173.829 176.300 -0.435 0.000 1.080 342 D CA -2.669 51.199 54.000 -0.219 0.000 0.836 342 D CB 1.973 42.680 40.800 -0.155 0.000 1.125 342 D HN -0.236 nan 8.370 nan 0.000 0.525 343 P HA 0.055 nan 4.420 nan 0.000 0.242 343 P C 0.353 177.246 177.300 -0.680 0.000 1.197 343 P CA 0.718 62.989 63.100 -1.383 0.000 0.765 343 P CB 0.318 31.498 31.700 -0.866 0.000 0.936 344 K N -1.054 119.131 120.400 -0.358 0.000 2.354 344 K HA 0.084 4.405 4.320 0.000 0.000 0.194 344 K C 1.860 178.408 176.600 -0.086 0.000 1.045 344 K CA 0.642 56.824 56.287 -0.175 0.000 1.026 344 K CB -0.043 32.382 32.500 -0.125 0.000 0.866 344 K HN 0.118 nan 8.250 nan 0.000 0.530 345 S N 0.689 116.351 115.700 -0.064 0.000 2.440 345 S HA -0.031 4.439 4.470 0.000 0.000 0.238 345 S C 1.106 175.753 174.600 0.079 0.000 1.010 345 S CA 0.565 58.781 58.200 0.027 0.000 0.972 345 S CB -0.466 62.781 63.200 0.078 0.000 0.774 345 S HN 0.449 nan 8.310 nan 0.000 0.501 346 G N 0.219 109.086 108.800 0.111 0.000 2.462 346 G HA2 0.085 4.046 3.960 0.000 0.000 0.685 346 G HA3 0.085 4.046 3.960 0.000 0.000 0.685 346 G C -0.611 174.457 174.900 0.280 0.000 1.295 346 G CA -0.393 44.798 45.100 0.152 0.000 0.941 346 G HN 0.881 nan 8.290 nan 0.000 0.554 347 S N -0.858 114.990 115.700 0.245 0.000 2.499 347 S HA 0.317 4.787 4.470 0.000 0.000 0.275 347 S C 1.010 175.806 174.600 0.327 0.000 1.257 347 S CA 0.804 59.191 58.200 0.311 0.000 1.050 347 S CB 0.338 63.710 63.200 0.287 0.000 0.937 347 S HN 1.111 nan 8.310 nan 0.000 0.490 348 W N 5.885 127.322 121.300 0.228 0.000 2.392 348 W HA -0.142 4.518 4.660 0.001 0.000 0.279 348 W C 1.474 178.135 176.519 0.237 0.000 1.225 348 W CA 1.351 58.833 57.345 0.228 0.000 1.233 348 W CB -0.342 29.287 29.460 0.280 0.000 1.122 348 W HN 0.996 nan 8.180 nan 0.000 0.561 349 Y N 0.980 121.561 120.300 0.469 0.000 2.070 349 Y HA -0.285 4.265 4.550 0.000 0.000 0.279 349 Y C 2.635 178.550 175.900 0.025 0.000 1.134 349 Y CA 3.268 61.540 58.100 0.286 0.000 1.113 349 Y CB -1.234 37.439 38.460 0.355 0.000 0.981 349 Y HN -0.109 nan 8.280 nan 0.000 0.487 350 V N -0.349 119.537 119.914 -0.046 0.000 2.392 350 V HA -0.251 3.869 4.120 0.000 0.000 0.249 350 V C 2.102 178.015 176.094 -0.301 0.000 1.059 350 V CA 2.407 64.570 62.300 -0.228 0.000 1.051 350 V CB -1.120 30.683 31.823 -0.034 0.000 0.658 350 V HN 0.505 nan 8.190 nan 0.000 0.455 351 E N 1.222 121.285 120.200 -0.228 0.000 2.072 351 E HA -0.144 4.206 4.350 0.000 0.000 0.191 351 E C 2.131 178.501 176.600 -0.383 0.000 0.985 351 E CA 2.288 58.528 56.400 -0.267 0.000 0.801 351 E CB -0.865 28.702 29.700 -0.222 0.000 0.750 351 E HN 0.646 nan 8.360 nan 0.000 0.452 352 T N 0.943 115.168 114.554 -0.548 0.000 2.777 352 T HA -0.066 4.284 4.350 0.000 0.000 0.266 352 T C 1.796 176.264 174.700 -0.386 0.000 1.040 352 T CA 1.154 62.901 62.100 -0.588 0.000 1.141 352 T CB -0.347 67.992 68.868 -0.882 0.000 0.868 352 T HN 0.223 nan 8.240 nan 0.000 0.444 353 L N 0.827 121.757 121.223 -0.488 0.000 2.027 353 L HA -0.122 4.218 4.340 0.000 0.000 0.206 353 L C 2.358 178.981 176.870 -0.412 0.000 1.074 353 L CA 2.034 56.603 54.840 -0.451 0.000 0.745 353 L CB -0.377 41.238 42.059 -0.741 0.000 0.898 353 L HN 0.226 nan 8.230 nan 0.000 0.433 354 D N -0.532 119.596 120.400 -0.453 0.000 2.149 354 D HA -0.293 4.347 4.640 0.000 0.000 0.198 354 D C 1.866 178.053 176.300 -0.188 0.000 0.990 354 D CA 1.501 55.273 54.000 -0.380 0.000 0.839 354 D CB -0.023 40.583 40.800 -0.323 0.000 0.948 354 D HN 0.419 nan 8.370 nan 0.000 0.460 355 D N -0.367 119.935 120.400 -0.164 0.000 2.117 355 D HA -0.101 4.539 4.640 0.000 0.000 0.198 355 D C 2.181 178.491 176.300 0.017 0.000 0.982 355 D CA 0.749 54.695 54.000 -0.090 0.000 0.828 355 D CB -0.246 40.480 40.800 -0.123 0.000 0.967 355 D HN 0.361 nan 8.370 nan 0.000 0.464 356 I N -0.274 120.347 120.570 0.084 0.000 2.226 356 I HA -0.259 3.911 4.170 0.000 0.000 0.245 356 I C 2.068 178.402 176.117 0.362 0.000 1.100 356 I CA 0.576 62.042 61.300 0.277 0.000 1.374 356 I CB -0.228 37.925 38.000 0.256 0.000 1.057 356 I HN -0.037 nan 8.210 nan 0.000 0.413 357 F N 1.307 121.249 119.950 -0.012 0.000 2.102 357 F HA -0.256 4.271 4.527 0.000 0.000 0.298 357 F C 2.595 178.375 175.800 -0.034 0.000 1.105 357 F CA 1.833 59.812 58.000 -0.035 0.000 1.239 357 F CB -0.924 37.951 39.000 -0.208 0.000 0.991 357 F HN 0.083 nan 8.300 nan 0.000 0.474 358 E N 0.268 120.534 120.200 0.111 0.000 2.130 358 E HA -0.241 4.109 4.350 0.000 0.000 0.196 358 E C 1.926 178.500 176.600 -0.042 0.000 0.998 358 E CA 1.840 58.241 56.400 0.001 0.000 0.806 358 E CB -0.302 29.367 29.700 -0.051 0.000 0.738 358 E HN 0.505 nan 8.360 nan 0.000 0.459 359 Q N -2.117 117.633 119.800 -0.082 0.000 2.339 359 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 359 Q C 0.947 176.654 176.000 -0.489 0.000 0.925 359 Q CA 0.956 56.542 55.803 -0.361 0.000 0.898 359 Q CB 0.190 28.601 28.738 -0.544 0.000 1.013 359 Q HN 0.458 nan 8.270 nan 0.000 0.504 360 W N -1.425 119.943 121.300 0.112 0.000 2.592 360 W HA 0.402 5.063 4.660 0.000 0.000 0.306 360 W C 1.758 178.229 176.519 -0.079 0.000 0.991 360 W CA 0.051 57.406 57.345 0.017 0.000 1.430 360 W CB 0.161 29.591 29.460 -0.050 0.000 1.017 360 W HN -0.039 nan 8.180 nan 0.000 0.557 361 A N 0.878 123.773 122.820 0.125 0.000 2.084 361 A HA -0.297 4.023 4.320 0.000 0.000 0.221 361 A C 1.602 179.283 177.584 0.162 0.000 1.161 361 A CA 2.318 54.391 52.037 0.059 0.000 0.653 361 A CB -1.249 17.760 19.000 0.014 0.000 0.802 361 A HN 0.668 nan 8.150 nan 0.000 0.457 362 H N -1.661 117.479 119.070 0.116 0.000 2.502 362 H HA 0.110 4.666 4.556 0.000 0.000 0.283 362 H C 1.618 177.027 175.328 0.135 0.000 1.015 362 H CA 1.631 57.742 56.048 0.106 0.000 1.298 362 H CB -0.092 29.693 29.762 0.037 0.000 1.411 362 H HN 0.452 nan 8.280 nan 0.000 0.556 363 S N -1.632 113.758 115.700 -0.515 0.000 2.649 363 S HA 0.221 4.692 4.470 0.000 0.000 0.246 363 S C 0.134 174.796 174.600 0.104 0.000 1.057 363 S CA -0.709 57.339 58.200 -0.253 0.000 1.051 363 S CB 0.603 63.553 63.200 -0.417 0.000 1.018 363 S HN 0.405 nan 8.310 nan 0.000 0.569 364 E N 2.379 122.668 120.200 0.147 0.000 2.256 364 E HA 0.384 4.734 4.350 0.000 0.000 0.267 364 E C -1.342 175.224 176.600 -0.057 0.000 0.892 364 E CA -0.920 55.562 56.400 0.136 0.000 0.775 364 E CB 1.338 31.046 29.700 0.014 0.000 1.207 364 E HN 0.449 nan 8.360 nan 0.000 0.420 365 D N 1.620 121.737 120.400 -0.473 0.000 2.377 365 D HA -0.038 4.602 4.640 0.000 0.000 0.245 365 D C 1.051 177.085 176.300 -0.443 0.000 1.196 365 D CA -0.540 52.949 54.000 -0.852 0.000 0.962 365 D CB 0.862 40.919 40.800 -1.239 0.000 1.127 365 D HN 0.342 nan 8.370 nan 0.000 0.471 366 L N 0.527 121.484 121.223 -0.443 0.000 1.978 366 L HA -0.311 4.029 4.340 0.000 0.000 0.218 366 L C 2.598 179.348 176.870 -0.199 0.000 1.075 366 L CA 2.759 57.433 54.840 -0.276 0.000 0.767 366 L CB -1.236 40.578 42.059 -0.410 0.000 0.890 366 L HN 0.674 nan 8.230 nan 0.000 0.434 367 Q N -1.557 118.099 119.800 -0.239 0.000 2.112 367 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 367 Q C 2.069 178.033 176.000 -0.060 0.000 0.987 367 Q CA 2.172 57.923 55.803 -0.088 0.000 0.858 367 Q CB -0.854 27.845 28.738 -0.066 0.000 0.905 367 Q HN 0.538 nan 8.270 nan 0.000 0.420 368 S N 1.287 116.908 115.700 -0.132 0.000 2.368 368 S HA -0.068 4.402 4.470 0.000 0.000 0.225 368 S C 1.950 176.483 174.600 -0.112 0.000 1.030 368 S CA 1.238 59.363 58.200 -0.125 0.000 0.999 368 S CB -0.269 62.836 63.200 -0.159 0.000 0.844 368 S HN 0.286 nan 8.310 nan 0.000 0.459 369 L N 0.630 121.781 121.223 -0.119 0.000 2.017 369 L HA -0.105 4.235 4.340 0.000 0.000 0.208 369 L C 2.137 179.056 176.870 0.081 0.000 1.073 369 L CA 0.735 55.527 54.840 -0.080 0.000 0.745 369 L CB -0.541 41.333 42.059 -0.310 0.000 0.894 369 L HN 0.260 nan 8.230 nan 0.000 0.432 370 L N -0.492 120.819 121.223 0.146 0.000 2.191 370 L HA -0.184 4.156 4.340 0.000 0.000 0.212 370 L C 2.309 179.268 176.870 0.149 0.000 1.103 370 L CA 1.602 56.583 54.840 0.234 0.000 0.769 370 L CB -0.768 41.474 42.059 0.306 0.000 0.908 370 L HN 0.200 nan 8.230 nan 0.000 0.438 371 L N -1.416 119.851 121.223 0.073 0.000 2.072 371 L HA -0.175 4.165 4.340 0.000 0.000 0.205 371 L C 2.684 179.566 176.870 0.020 0.000 1.079 371 L CA 0.897 55.761 54.840 0.039 0.000 0.752 371 L CB -0.353 41.703 42.059 -0.004 0.000 0.906 371 L HN 0.209 nan 8.230 nan 0.000 0.436 372 R N -0.536 119.955 120.500 -0.014 0.000 2.083 372 R HA -0.146 4.194 4.340 0.000 0.000 0.237 372 R C 2.202 178.521 176.300 0.031 0.000 1.137 372 R CA 1.416 57.497 56.100 -0.032 0.000 0.951 372 R CB -0.705 29.534 30.300 -0.101 0.000 0.851 372 R HN 0.179 nan 8.270 nan 0.000 0.434 373 V N 1.328 121.284 119.914 0.070 0.000 2.233 373 V HA -0.287 3.833 4.120 0.000 0.000 0.247 373 V C 2.563 178.718 176.094 0.101 0.000 1.050 373 V CA 2.048 64.394 62.300 0.076 0.000 1.010 373 V CB -0.974 30.910 31.823 0.103 0.000 0.637 373 V HN 0.440 nan 8.190 nan 0.000 0.444 374 A N 0.399 123.288 122.820 0.115 0.000 1.903 374 A HA -0.381 3.939 4.320 0.000 0.000 0.219 374 A C 2.069 179.686 177.584 0.055 0.000 1.191 374 A CA 2.800 54.892 52.037 0.090 0.000 0.638 374 A CB -1.041 18.011 19.000 0.086 0.000 0.823 374 A HN 0.651 nan 8.150 nan 0.000 0.451 375 N N -0.174 118.555 118.700 0.048 0.000 2.084 375 N HA -0.071 4.669 4.740 0.000 0.000 0.190 375 N C 1.779 177.329 175.510 0.066 0.000 1.030 375 N CA 2.086 55.160 53.050 0.039 0.000 0.849 375 N CB -0.413 38.086 38.487 0.021 0.000 1.012 375 N HN 0.386 nan 8.380 nan 0.000 0.423 376 A N -0.052 122.831 122.820 0.105 0.000 1.908 376 A HA -0.109 4.211 4.320 0.000 0.000 0.218 376 A C 2.417 180.170 177.584 0.282 0.000 1.181 376 A CA 1.741 53.904 52.037 0.210 0.000 0.627 376 A CB -0.967 18.156 19.000 0.205 0.000 0.818 376 A HN 0.197 nan 8.150 nan 0.000 0.445 377 V N 0.857 120.876 119.914 0.176 0.000 2.261 377 V HA -0.263 3.857 4.120 0.000 0.000 0.246 377 V C 3.062 179.053 176.094 -0.172 0.000 1.047 377 V CA 2.479 64.727 62.300 -0.088 0.000 1.015 377 V CB -1.065 30.583 31.823 -0.291 0.000 0.642 377 V HN 0.840 nan 8.190 nan 0.000 0.446 378 S N 0.202 115.862 115.700 -0.066 0.000 2.370 378 S HA -0.176 4.294 4.470 0.000 0.000 0.226 378 S C 1.845 176.439 174.600 -0.010 0.000 1.033 378 S CA 1.754 59.937 58.200 -0.028 0.000 1.011 378 S CB -0.844 62.354 63.200 -0.003 0.000 0.852 378 S HN 0.318 nan 8.310 nan 0.000 0.457 379 V N 1.878 121.798 119.914 0.010 0.000 3.330 379 V HA 0.046 4.166 4.120 0.000 0.000 0.273 379 V C 2.286 178.373 176.094 -0.011 0.000 1.179 379 V CA 1.683 63.996 62.300 0.021 0.000 1.174 379 V CB -0.839 31.018 31.823 0.057 0.000 0.794 379 V HN 0.538 nan 8.190 nan 0.000 0.527 380 K N 0.173 120.526 120.400 -0.079 0.000 2.374 380 K HA 0.290 4.610 4.320 0.000 0.000 0.202 380 K C 0.665 177.198 176.600 -0.112 0.000 1.040 380 K CA 0.622 56.792 56.287 -0.194 0.000 1.085 380 K CB 1.016 33.165 32.500 -0.585 0.000 0.873 380 K HN 0.453 nan 8.250 nan 0.000 0.539 381 G N 1.632 110.423 108.800 -0.015 0.000 3.967 381 G HA2 0.139 4.099 3.960 0.000 0.000 0.275 381 G HA3 0.139 4.099 3.960 0.000 0.000 0.275 381 G C 0.345 175.314 174.900 0.115 0.000 3.717 381 G CA -0.556 44.588 45.100 0.072 0.000 0.565 381 G HN 0.045 nan 8.290 nan 0.000 0.255 382 I N 0.302 120.949 120.570 0.127 0.000 2.068 382 I HA -0.331 3.839 4.170 0.000 0.000 0.238 382 I C 2.293 178.475 176.117 0.107 0.000 1.046 382 I CA 1.694 63.057 61.300 0.106 0.000 1.306 382 I CB -0.219 37.849 38.000 0.112 0.000 1.023 382 I HN 0.461 nan 8.210 nan 0.000 0.399 383 Y N 1.036 121.342 120.300 0.009 0.000 2.274 383 Y HA -0.127 4.422 4.550 -0.000 0.000 0.290 383 Y C 1.633 177.553 175.900 0.033 0.000 1.145 383 Y CA 0.536 58.644 58.100 0.014 0.000 1.203 383 Y CB -0.876 37.584 38.460 0.000 0.000 0.984 383 Y HN 0.062 nan 8.280 nan 0.000 0.533 384 K N 0.899 121.431 120.400 0.219 0.000 2.168 384 K HA -0.090 4.231 4.320 0.000 0.000 0.244 384 K C -0.009 176.698 176.600 0.178 0.000 1.065 384 K CA 0.318 56.719 56.287 0.190 0.000 0.808 384 K CB -0.022 32.649 32.500 0.284 0.000 1.080 384 K HN 0.216 nan 8.250 nan 0.000 0.526 385 Q N 0.727 120.656 119.800 0.214 0.000 2.377 385 Q HA 0.190 4.530 4.340 0.000 0.000 0.249 385 Q C -0.379 175.735 176.000 0.190 0.000 1.005 385 Q CA -0.236 55.675 55.803 0.180 0.000 0.912 385 Q CB 1.056 29.890 28.738 0.160 0.000 1.223 385 Q HN 0.431 nan 8.270 nan 0.000 0.459 386 M N 3.894 123.558 119.600 0.107 0.000 2.217 386 M HA 0.290 4.770 4.480 0.000 0.000 0.354 386 M C -2.230 174.113 176.300 0.071 0.000 1.225 386 M CA -1.444 53.889 55.300 0.054 0.000 1.137 386 M CB 0.696 33.318 32.600 0.037 0.000 1.576 386 M HN 0.279 nan 8.290 nan 0.000 0.461 387 P HA 0.324 nan 4.420 nan 0.000 0.271 387 P C -0.753 176.595 177.300 0.080 0.000 1.233 387 P CA -0.316 62.816 63.100 0.053 0.000 0.789 387 P CB 0.532 32.267 31.700 0.058 0.000 0.951 388 G N -0.977 107.860 108.800 0.061 0.000 2.658 388 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 388 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 388 G C -1.756 173.082 174.900 -0.102 0.000 1.320 388 G CA -0.454 44.682 45.100 0.061 0.000 0.933 388 G HN 0.562 nan 8.290 nan 0.000 0.476 389 C N 0.534 119.805 119.300 -0.048 0.000 2.397 389 C HA 0.624 5.085 4.460 0.000 0.000 0.325 389 C C 0.006 174.971 174.990 -0.040 0.000 1.201 389 C CA -0.715 58.166 59.018 -0.229 0.000 1.377 389 C CB -0.590 27.131 27.740 -0.031 0.000 2.038 389 C HN 0.569 nan 8.230 nan 0.000 0.457 393 F N 2.906 122.935 119.950 0.131 0.000 2.818 393 F HA 0.436 4.964 4.527 0.000 0.000 0.369 393 F C 0.441 176.347 175.800 0.177 0.000 1.327 393 F CA -0.198 57.874 58.000 0.120 0.000 1.211 393 F CB 0.521 39.565 39.000 0.072 0.000 1.036 393 F HN 0.216 nan 8.300 nan 0.000 0.510 394 L N -0.029 121.371 121.223 0.294 0.000 2.431 394 L HA 0.475 4.815 4.340 0.000 0.000 0.260 394 L C 1.287 178.295 176.870 0.229 0.000 1.098 394 L CA -0.484 54.557 54.840 0.336 0.000 0.800 394 L CB 1.463 43.736 42.059 0.358 0.000 1.210 394 L HN 0.181 nan 8.230 nan 0.000 0.465 395 R N -0.139 120.498 120.500 0.228 0.000 2.344 395 R HA 0.220 4.560 4.340 0.000 0.000 0.209 395 R C -0.364 175.859 176.300 -0.128 0.000 0.886 395 R CA 0.155 56.273 56.100 0.030 0.000 1.040 395 R CB 0.700 31.005 30.300 0.009 0.000 1.114 395 R HN 0.519 nan 8.270 nan 0.000 0.547 396 K N 0.188 120.426 120.400 -0.270 0.000 2.466 396 K HA 0.379 4.699 4.320 0.000 0.000 0.260 396 K C -0.924 175.623 176.600 -0.087 0.000 1.011 396 K CA -0.893 55.163 56.287 -0.385 0.000 0.871 396 K CB 2.094 34.041 32.500 -0.921 0.000 1.404 396 K HN -0.221 nan 8.250 nan 0.000 0.450 397 K N 0.645 120.999 120.400 -0.077 0.000 2.138 397 K HA 0.296 4.616 4.320 0.000 0.000 0.251 397 K C -0.790 175.809 176.600 -0.003 0.000 1.015 397 K CA -0.611 55.619 56.287 -0.095 0.000 0.917 397 K CB 0.356 32.758 32.500 -0.162 0.000 1.021 397 K HN 0.204 nan 8.250 nan 0.000 0.485 398 L N 2.992 124.061 121.223 -0.256 0.000 2.427 398 L HA 0.379 4.719 4.340 0.000 0.000 0.264 398 L C -1.778 174.771 176.870 -0.534 0.000 0.989 398 L CA -0.302 54.375 54.840 -0.271 0.000 0.865 398 L CB 0.337 42.155 42.059 -0.401 0.000 1.209 398 L HN 0.416 nan 8.230 nan 0.000 0.430 399 F N 5.231 125.075 119.950 -0.177 0.000 2.371 399 F HA 0.436 4.963 4.527 0.000 0.000 0.363 399 F C 0.286 176.024 175.800 -0.103 0.000 1.122 399 F CA -0.238 57.684 58.000 -0.130 0.000 1.129 399 F CB 0.556 39.525 39.000 -0.052 0.000 1.173 399 F HN 0.284 nan 8.300 nan 0.000 0.489 400 F N 2.095 122.145 119.950 0.167 0.000 2.545 400 F HA 0.077 4.604 4.527 0.000 0.000 0.348 400 F C 0.877 176.760 175.800 0.138 0.000 1.163 400 F CA -0.322 57.785 58.000 0.177 0.000 1.331 400 F CB 0.472 39.587 39.000 0.193 0.000 1.138 400 F HN 0.238 nan 8.300 nan 0.000 0.602 401 K N 2.098 122.684 120.400 0.310 0.000 2.278 401 K HA 0.169 4.489 4.320 0.000 0.000 0.289 401 K C -0.673 176.007 176.600 0.135 0.000 1.080 401 K CA 0.004 56.318 56.287 0.045 0.000 0.934 401 K CB -0.250 32.129 32.500 -0.202 0.000 1.093 401 K HN 0.599 nan 8.250 nan 0.000 0.459 402 T N 2.306 116.950 114.554 0.149 0.000 2.913 402 T HA 0.185 4.535 4.350 0.000 0.000 0.287 402 T C 0.214 175.079 174.700 0.276 0.000 1.008 402 T CA -0.764 61.471 62.100 0.225 0.000 1.067 402 T CB 1.180 70.164 68.868 0.194 0.000 0.996 402 T HN 0.580 nan 8.240 nan 0.000 0.513 403 S N 0.000 115.898 115.700 0.331 0.000 2.498 403 S HA 0.000 4.470 4.470 0.000 0.000 0.327 403 S CA 0.000 58.370 58.200 0.284 0.000 1.107 403 S CB 0.000 63.251 63.200 0.085 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517