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 1rhq_1_A DATA FIRST_RESID 150 DATA SEQUENCE DNSYKMYXXX XPMGLCIIIN NKNFHGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDXHSKRSS FVCVLLSHGE EGIIFGTNXX DATA SEQUENCE XXXXGPVDLK KITNFFRGDR CRSLTGKPKL FIIQACRGTE LDCGIE 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 150 D HA 0.000 nan 4.640 nan 0.000 0.175 150 D C 0.000 176.279 176.300 -0.035 0.000 2.045 150 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 150 D CB 0.000 40.804 40.800 0.006 0.000 0.688 151 N N 0.168 118.851 118.700 -0.028 0.000 2.188 151 N HA -0.081 4.659 4.740 0.000 0.000 0.184 151 N C 0.889 176.363 175.510 -0.061 0.000 1.018 151 N CA 0.878 53.901 53.050 -0.045 0.000 0.858 151 N CB -0.372 38.101 38.487 -0.023 0.000 0.989 151 N HN 0.308 nan 8.380 nan 0.000 0.426 152 S N -0.186 115.503 115.700 -0.019 0.000 2.586 152 S HA 0.295 4.765 4.470 0.000 0.000 0.274 152 S C -0.216 174.412 174.600 0.047 0.000 1.281 152 S CA -0.891 57.323 58.200 0.023 0.000 1.035 152 S CB 0.838 64.072 63.200 0.057 0.000 0.962 152 S HN 0.080 nan 8.310 nan 0.000 0.512 153 Y N 1.467 121.794 120.300 0.045 0.000 2.426 153 Y HA 0.226 4.776 4.550 0.000 0.000 0.344 153 Y C 1.130 177.072 175.900 0.069 0.000 1.256 153 Y CA 0.119 58.250 58.100 0.053 0.000 1.451 153 Y CB 0.630 39.117 38.460 0.045 0.000 1.342 153 Y HN 0.677 nan 8.280 nan 0.000 0.600 154 K N 3.645 124.243 120.400 0.331 0.000 2.316 154 K HA 0.228 4.548 4.320 0.000 0.000 0.289 154 K C -1.213 175.522 176.600 0.226 0.000 1.070 154 K CA -0.147 56.304 56.287 0.273 0.000 0.928 154 K CB 0.081 32.789 32.500 0.346 0.000 1.039 154 K HN 0.530 nan 8.250 nan 0.000 0.480 155 M N 6.219 125.938 119.600 0.198 0.000 1.980 155 M HA 0.295 4.775 4.480 0.000 0.000 0.282 155 M C -1.467 174.936 176.300 0.172 0.000 0.878 155 M CA -0.327 55.054 55.300 0.137 0.000 0.900 155 M CB -0.056 32.603 32.600 0.098 0.000 1.577 155 M HN 0.710 nan 8.290 nan 0.000 0.396 162 M N -0.452 119.078 119.600 -0.118 0.000 2.504 162 M HA 0.397 4.877 4.480 0.000 0.000 0.222 162 M C 0.621 176.633 176.300 -0.481 0.000 1.566 162 M CA 1.618 56.790 55.300 -0.213 0.000 1.099 162 M CB 1.584 34.098 32.600 -0.142 0.000 1.428 162 M HN 0.151 nan 8.290 nan 0.000 0.556 163 G N 0.656 109.066 108.800 -0.651 0.000 2.490 163 G HA2 0.488 4.448 3.960 0.000 0.000 0.308 163 G HA3 0.488 4.448 3.960 0.000 0.000 0.308 163 G C -2.348 172.297 174.900 -0.425 0.000 1.286 163 G CA -0.534 44.111 45.100 -0.759 0.000 0.825 163 G HN 0.153 nan 8.290 nan 0.000 0.479 164 L N 0.231 121.317 121.223 -0.228 0.000 2.568 164 L HA 0.612 4.952 4.340 0.000 0.000 0.262 164 L C -0.653 176.204 176.870 -0.022 0.000 0.980 164 L CA -0.616 54.226 54.840 0.003 0.000 0.882 164 L CB 1.282 43.437 42.059 0.160 0.000 1.198 164 L HN 0.791 nan 8.230 nan 0.000 0.425 165 C N 6.772 126.091 119.300 0.032 0.000 2.192 165 C HA 0.507 4.967 4.460 0.000 0.000 0.337 165 C C 0.483 175.300 174.990 -0.287 0.000 1.103 165 C CA -0.668 58.212 59.018 -0.230 0.000 1.581 165 C CB -1.463 26.108 27.740 -0.282 0.000 2.070 165 C HN 0.721 nan 8.230 nan 0.000 0.485 166 I N 7.643 127.976 120.570 -0.395 0.000 2.278 166 I HA 0.223 4.393 4.170 0.000 0.000 0.296 166 I C 0.079 176.053 176.117 -0.237 0.000 1.121 166 I CA 0.258 61.419 61.300 -0.231 0.000 1.267 166 I CB 0.353 38.294 38.000 -0.097 0.000 1.447 166 I HN 0.545 nan 8.210 nan 0.000 0.509 167 I N 7.670 128.143 120.570 -0.161 0.000 2.291 167 I HA 0.234 4.404 4.170 0.000 0.000 0.292 167 I C 0.159 176.244 176.117 -0.053 0.000 1.064 167 I CA -0.142 61.087 61.300 -0.118 0.000 1.269 167 I CB 0.432 38.383 38.000 -0.082 0.000 1.418 167 I HN 0.410 nan 8.210 nan 0.000 0.485 168 I N 5.946 126.496 120.570 -0.033 0.000 2.276 168 I HA 0.126 4.296 4.170 0.000 0.000 0.290 168 I C 0.240 176.367 176.117 0.017 0.000 1.109 168 I CA -0.258 61.045 61.300 0.006 0.000 1.229 168 I CB 0.154 38.175 38.000 0.035 0.000 1.452 168 I HN 0.549 nan 8.210 nan 0.000 0.497 169 N N 5.776 124.480 118.700 0.007 0.000 2.420 169 N HA 0.149 4.889 4.740 0.000 0.000 0.262 169 N C -0.719 174.788 175.510 -0.004 0.000 1.144 169 N CA 0.073 53.129 53.050 0.009 0.000 0.952 169 N CB 0.561 39.048 38.487 -0.001 0.000 1.081 169 N HN 0.435 nan 8.380 nan 0.000 0.480 170 N N 3.032 121.737 118.700 0.007 0.000 2.321 170 N HA 0.234 4.974 4.740 0.000 0.000 0.299 170 N C -0.005 175.428 175.510 -0.128 0.000 1.048 170 N CA -0.324 52.675 53.050 -0.084 0.000 0.836 170 N CB 2.157 40.641 38.487 -0.006 0.000 1.269 170 N HN 0.648 nan 8.380 nan 0.000 0.486 171 K N 1.004 121.206 120.400 -0.329 0.000 2.864 171 K HA 0.173 4.493 4.320 0.000 0.000 0.192 171 K C -0.772 175.635 176.600 -0.322 0.000 1.576 171 K CA -0.057 56.113 56.287 -0.194 0.000 1.283 171 K CB 0.405 32.877 32.500 -0.046 0.000 1.778 171 K HN 0.331 nan 8.250 nan 0.000 0.611 172 N N 1.716 120.201 118.700 -0.358 0.000 2.500 172 N HA 0.206 4.946 4.740 0.000 0.000 0.236 172 N C -1.337 173.977 175.510 -0.326 0.000 1.022 172 N CA -0.009 52.911 53.050 -0.217 0.000 0.935 172 N CB 0.418 38.849 38.487 -0.093 0.000 1.147 172 N HN 0.026 nan 8.380 nan 0.000 0.512 173 F N 1.042 120.997 119.950 0.009 0.000 2.410 173 F HA 0.118 4.645 4.527 0.000 0.000 0.348 173 F C 2.093 177.924 175.800 0.051 0.000 1.106 173 F CA -0.654 57.353 58.000 0.012 0.000 1.163 173 F CB 0.805 39.748 39.000 -0.094 0.000 1.129 173 F HN 0.503 nan 8.300 nan 0.000 0.516 174 H N 3.111 122.261 119.070 0.133 0.000 2.265 174 H HA -0.170 4.386 4.556 0.000 0.000 0.293 174 H C 1.950 177.324 175.328 0.077 0.000 1.089 174 H CA 1.780 57.878 56.048 0.082 0.000 1.244 174 H CB -0.482 29.327 29.762 0.078 0.000 1.355 174 H HN 0.687 nan 8.280 nan 0.000 0.485 175 G N 0.560 109.280 108.800 -0.134 0.000 3.397 175 G HA2 0.148 4.108 3.960 0.000 0.000 0.248 175 G HA3 0.148 4.108 3.960 0.000 0.000 0.248 175 G C -0.105 174.674 174.900 -0.202 0.000 1.284 175 G CA -0.337 44.681 45.100 -0.136 0.000 1.570 175 G HN 0.182 nan 8.290 nan 0.000 0.587 176 M N 2.230 121.683 119.600 -0.246 0.000 2.129 176 M HA 0.223 4.703 4.480 0.000 0.000 0.348 176 M C 0.956 177.043 176.300 -0.355 0.000 1.116 176 M CA -0.598 54.412 55.300 -0.484 0.000 1.022 176 M CB 0.946 33.070 32.600 -0.793 0.000 1.599 176 M HN 0.293 nan 8.290 nan 0.000 0.449 177 T N 0.994 115.321 114.554 -0.379 0.000 2.791 177 T HA 0.128 4.478 4.350 0.000 0.000 0.323 177 T C 0.559 175.232 174.700 -0.046 0.000 1.082 177 T CA -0.358 61.644 62.100 -0.163 0.000 1.084 177 T CB 0.634 69.451 68.868 -0.083 0.000 0.992 177 T HN 0.616 nan 8.240 nan 0.000 0.547 178 S N -0.156 115.609 115.700 0.108 0.000 2.672 178 S HA 0.410 4.880 4.470 0.000 0.000 0.276 178 S C 0.085 174.862 174.600 0.294 0.000 1.207 178 S CA -0.992 57.347 58.200 0.232 0.000 1.002 178 S CB 0.383 63.663 63.200 0.134 0.000 0.998 178 S HN 0.681 nan 8.310 nan 0.000 0.542 179 R N 2.510 123.206 120.500 0.326 0.000 2.937 179 R HA 0.227 4.567 4.340 0.000 0.000 0.264 179 R C -0.468 175.902 176.300 0.117 0.000 1.334 179 R CA -0.176 56.069 56.100 0.243 0.000 1.516 179 R CB 0.575 31.043 30.300 0.279 0.000 1.187 179 R HN 0.468 nan 8.270 nan 0.000 0.609 180 S N 1.334 117.086 115.700 0.086 0.000 2.711 180 S HA 0.128 4.598 4.470 0.000 0.000 0.335 180 S C 1.278 175.899 174.600 0.034 0.000 1.175 180 S CA 0.642 58.873 58.200 0.051 0.000 1.372 180 S CB 0.403 63.627 63.200 0.041 0.000 1.337 180 S HN 0.946 nan 8.310 nan 0.000 0.572 181 G N 2.610 111.429 108.800 0.030 0.000 2.227 181 G HA2 -0.234 3.726 3.960 0.000 0.000 0.168 181 G HA3 -0.234 3.726 3.960 0.000 0.000 0.168 181 G C 0.773 175.684 174.900 0.018 0.000 1.006 181 G CA -0.011 45.100 45.100 0.020 0.000 0.684 181 G HN 0.608 nan 8.290 nan 0.000 0.489 182 T N 1.079 115.650 114.554 0.027 0.000 2.737 182 T HA -0.102 4.248 4.350 0.000 0.000 0.269 182 T C 1.829 176.538 174.700 0.016 0.000 1.040 182 T CA 1.846 63.961 62.100 0.025 0.000 1.142 182 T CB -0.284 68.606 68.868 0.037 0.000 0.861 182 T HN 0.329 nan 8.240 nan 0.000 0.456 183 D N 1.107 121.515 120.400 0.013 0.000 2.133 183 D HA -0.090 4.550 4.640 0.000 0.000 0.195 183 D C 2.311 178.615 176.300 0.007 0.000 0.997 183 D CA 0.782 54.787 54.000 0.008 0.000 0.840 183 D CB -0.817 39.987 40.800 0.006 0.000 0.947 183 D HN 0.293 nan 8.370 nan 0.000 0.452 184 V N 1.781 121.699 119.914 0.006 0.000 2.252 184 V HA -0.268 3.852 4.120 0.000 0.000 0.249 184 V C 1.870 177.966 176.094 0.003 0.000 1.056 184 V CA 1.966 64.267 62.300 0.003 0.000 1.022 184 V CB -0.603 31.222 31.823 0.002 0.000 0.641 184 V HN 0.112 nan 8.190 nan 0.000 0.445 185 D N 1.008 121.412 120.400 0.005 0.000 2.174 185 D HA -0.214 4.426 4.640 0.000 0.000 0.215 185 D C 2.269 178.575 176.300 0.010 0.000 1.021 185 D CA 1.973 55.977 54.000 0.007 0.000 0.910 185 D CB -0.887 39.919 40.800 0.010 0.000 1.142 185 D HN 0.387 nan 8.370 nan 0.000 0.473 186 A N 1.124 123.951 122.820 0.012 0.000 2.016 186 A HA -0.300 4.020 4.320 0.000 0.000 0.225 186 A C 2.260 179.851 177.584 0.012 0.000 1.230 186 A CA 3.573 55.617 52.037 0.011 0.000 0.678 186 A CB -0.973 18.032 19.000 0.007 0.000 0.826 186 A HN 0.380 nan 8.150 nan 0.000 0.484 187 A N -1.039 121.786 122.820 0.008 0.000 1.898 187 A HA -0.086 4.234 4.320 0.000 0.000 0.214 187 A C 1.968 179.555 177.584 0.005 0.000 1.183 187 A CA 1.800 53.841 52.037 0.007 0.000 0.622 187 A CB -0.568 18.433 19.000 0.003 0.000 0.824 187 A HN 0.588 nan 8.150 nan 0.000 0.444 188 N N 0.112 118.812 118.700 0.001 0.000 2.058 188 N HA -0.078 4.662 4.740 0.000 0.000 0.191 188 N C 1.635 177.141 175.510 -0.007 0.000 1.037 188 N CA 1.639 54.684 53.050 -0.010 0.000 0.848 188 N CB -0.369 38.109 38.487 -0.015 0.000 1.021 188 N HN 0.445 nan 8.380 nan 0.000 0.422 189 L N 0.219 121.454 121.223 0.020 0.000 1.989 189 L HA -0.145 4.195 4.340 0.000 0.000 0.211 189 L C 2.517 179.452 176.870 0.108 0.000 1.071 189 L CA 1.248 56.135 54.840 0.079 0.000 0.749 189 L CB -0.552 41.579 42.059 0.120 0.000 0.890 189 L HN 0.214 nan 8.230 nan 0.000 0.431 190 R N 0.179 120.719 120.500 0.066 0.000 2.133 190 R HA -0.263 4.077 4.340 0.000 0.000 0.247 190 R C 2.223 178.554 176.300 0.052 0.000 1.151 190 R CA 2.022 58.157 56.100 0.058 0.000 0.971 190 R CB -0.044 30.274 30.300 0.029 0.000 0.866 190 R HN 0.272 nan 8.270 nan 0.000 0.447 191 E N -0.751 119.462 120.200 0.021 0.000 2.122 191 E HA -0.038 4.312 4.350 0.000 0.000 0.190 191 E C 1.605 178.185 176.600 -0.033 0.000 0.977 191 E CA 1.674 58.073 56.400 -0.001 0.000 0.820 191 E CB -0.075 29.617 29.700 -0.013 0.000 0.770 191 E HN 0.238 nan 8.360 nan 0.000 0.462 192 T N -0.068 114.440 114.554 -0.078 0.000 2.803 192 T HA -0.111 4.239 4.350 0.000 0.000 0.269 192 T C 1.003 175.504 174.700 -0.331 0.000 1.052 192 T CA 1.225 63.193 62.100 -0.219 0.000 1.136 192 T CB -0.313 68.365 68.868 -0.316 0.000 0.864 192 T HN 0.131 nan 8.240 nan 0.000 0.467 193 F N 0.281 120.142 119.950 -0.149 0.000 2.749 193 F HA 0.349 4.876 4.527 0.000 0.000 0.300 193 F C 2.279 178.021 175.800 -0.096 0.000 1.103 193 F CA -0.289 57.567 58.000 -0.239 0.000 1.342 193 F CB -0.011 38.782 39.000 -0.346 0.000 1.098 193 F HN -0.084 nan 8.300 nan 0.000 0.586 194 R N 0.608 121.170 120.500 0.103 0.000 2.127 194 R HA -0.022 4.318 4.340 0.000 0.000 0.217 194 R C 1.266 177.608 176.300 0.070 0.000 1.074 194 R CA 0.903 57.062 56.100 0.098 0.000 0.991 194 R CB -0.388 29.948 30.300 0.061 0.000 0.895 194 R HN 0.284 nan 8.270 nan 0.000 0.450 195 N N 0.353 119.063 118.700 0.017 0.000 2.515 195 N HA -0.016 4.724 4.740 0.000 0.000 0.191 195 N C 0.074 175.592 175.510 0.013 0.000 1.182 195 N CA 0.223 53.272 53.050 -0.002 0.000 0.879 195 N CB 0.251 38.711 38.487 -0.045 0.000 0.984 195 N HN 0.199 nan 8.380 nan 0.000 0.453 196 L N -0.031 121.230 121.223 0.063 0.000 3.393 196 L HA 0.255 4.595 4.340 0.000 0.000 0.319 196 L C -0.338 176.698 176.870 0.276 0.000 1.309 196 L CA -0.185 54.725 54.840 0.117 0.000 0.962 196 L CB 0.380 42.463 42.059 0.040 0.000 1.391 196 L HN -0.092 nan 8.230 nan 0.000 0.607 197 K N -0.146 120.385 120.400 0.218 0.000 3.161 197 K HA -0.187 4.133 4.320 0.000 0.000 0.270 197 K C -0.953 175.786 176.600 0.232 0.000 1.115 197 K CA 0.796 57.196 56.287 0.188 0.000 0.789 197 K CB -1.689 30.877 32.500 0.109 0.000 1.256 197 K HN 0.309 nan 8.250 nan 0.000 0.492 198 Y N 0.338 120.670 120.300 0.054 0.000 2.335 198 Y HA 0.191 4.741 4.550 0.000 0.000 0.338 198 Y C 0.644 176.555 175.900 0.018 0.000 0.977 198 Y CA -1.232 56.888 58.100 0.035 0.000 1.114 198 Y CB 1.398 39.885 38.460 0.044 0.000 1.182 198 Y HN -0.032 nan 8.280 nan 0.000 0.463 199 E N 3.051 123.309 120.200 0.097 0.000 1.881 199 E HA 0.105 4.455 4.350 0.000 0.000 0.264 199 E C -0.714 175.931 176.600 0.075 0.000 1.243 199 E CA -0.168 56.273 56.400 0.069 0.000 0.965 199 E CB -0.220 29.503 29.700 0.038 0.000 1.055 199 E HN 0.402 nan 8.360 nan 0.000 0.412 200 V N 1.401 121.361 119.914 0.077 0.000 2.607 200 V HA 0.605 4.725 4.120 0.000 0.000 0.289 200 V C 0.101 176.207 176.094 0.021 0.000 1.053 200 V CA -0.866 61.454 62.300 0.035 0.000 0.996 200 V CB 1.492 33.339 31.823 0.041 0.000 0.995 200 V HN 0.354 nan 8.190 nan 0.000 0.476 201 R N 2.766 123.267 120.500 0.001 0.000 2.521 201 R HA 0.445 4.785 4.340 0.000 0.000 0.295 201 R C -1.217 175.081 176.300 -0.003 0.000 1.183 201 R CA -0.435 55.670 56.100 0.009 0.000 0.957 201 R CB 0.829 31.143 30.300 0.023 0.000 1.171 201 R HN 0.882 nan 8.270 nan 0.000 0.494 202 N N 2.312 121.011 118.700 -0.001 0.000 2.408 202 N HA 0.284 5.024 4.740 0.000 0.000 0.257 202 N C -0.746 174.764 175.510 0.000 0.000 1.064 202 N CA -0.573 52.474 53.050 -0.005 0.000 0.952 202 N CB 0.889 39.375 38.487 -0.002 0.000 1.093 202 N HN 0.070 nan 8.380 nan 0.000 0.490 203 K N 1.284 121.685 120.400 0.001 0.000 2.207 203 K HA 0.467 4.787 4.320 0.000 0.000 0.255 203 K C -0.470 176.130 176.600 -0.000 0.000 0.941 203 K CA -0.599 55.691 56.287 0.006 0.000 0.825 203 K CB 1.368 33.878 32.500 0.017 0.000 1.119 203 K HN 0.527 nan 8.250 nan 0.000 0.430 204 N N 0.597 119.293 118.700 -0.007 0.000 2.453 204 N HA 0.232 4.973 4.740 0.000 0.000 0.290 204 N C -1.389 174.100 175.510 -0.035 0.000 1.250 204 N CA -1.047 51.990 53.050 -0.022 0.000 0.815 204 N CB 1.117 39.587 38.487 -0.027 0.000 1.381 204 N HN 0.497 nan 8.380 nan 0.000 0.510 205 D N 0.900 121.257 120.400 -0.071 0.000 2.859 205 D HA -0.174 4.466 4.640 0.000 0.000 0.215 205 D C -0.799 175.470 176.300 -0.053 0.000 1.253 205 D CA 0.750 54.686 54.000 -0.106 0.000 0.673 205 D CB -0.877 39.852 40.800 -0.118 0.000 0.941 205 D HN 0.250 nan 8.370 nan 0.000 0.394 206 L N -0.363 120.849 121.223 -0.018 0.000 2.387 206 L HA 0.584 4.924 4.340 0.000 0.000 0.266 206 L C 1.363 178.256 176.870 0.038 0.000 1.059 206 L CA -0.974 53.874 54.840 0.015 0.000 0.801 206 L CB 1.047 43.128 42.059 0.036 0.000 1.223 206 L HN 0.122 nan 8.230 nan 0.000 0.456 207 T N -3.022 111.562 114.554 0.050 0.000 2.944 207 T HA 0.315 4.665 4.350 0.000 0.000 0.284 207 T C 1.060 175.813 174.700 0.089 0.000 1.010 207 T CA -0.852 61.294 62.100 0.076 0.000 1.025 207 T CB 1.429 70.331 68.868 0.056 0.000 1.079 207 T HN 0.737 nan 8.240 nan 0.000 0.516 208 R N 0.952 121.513 120.500 0.101 0.000 2.096 208 R HA -0.152 4.188 4.340 0.000 0.000 0.240 208 R C 0.680 177.027 176.300 0.078 0.000 1.139 208 R CA 1.752 57.905 56.100 0.088 0.000 0.952 208 R CB -0.895 29.444 30.300 0.065 0.000 0.854 208 R HN 0.695 nan 8.270 nan 0.000 0.436 209 E N 0.652 120.891 120.200 0.065 0.000 2.330 209 E HA 0.065 4.415 4.350 0.000 0.000 0.210 209 E C 0.227 176.856 176.600 0.048 0.000 1.256 209 E CA 0.178 56.611 56.400 0.054 0.000 1.346 209 E CB 0.574 30.299 29.700 0.041 0.000 1.308 209 E HN 0.523 nan 8.360 nan 0.000 0.441 210 E N -0.636 119.600 120.200 0.060 0.000 2.783 210 E HA 0.147 4.497 4.350 0.000 0.000 0.205 210 E C 1.486 178.128 176.600 0.070 0.000 0.955 210 E CA -0.015 56.416 56.400 0.051 0.000 1.594 210 E CB 0.275 30.000 29.700 0.043 0.000 1.686 210 E HN 0.178 nan 8.360 nan 0.000 0.902 211 I N 1.377 122.002 120.570 0.091 0.000 2.226 211 I HA -0.230 3.940 4.170 0.000 0.000 0.245 211 I C 2.278 178.490 176.117 0.157 0.000 1.100 211 I CA 0.897 62.270 61.300 0.121 0.000 1.374 211 I CB -0.092 37.986 38.000 0.131 0.000 1.057 211 I HN -0.001 nan 8.210 nan 0.000 0.413 212 V N 0.945 120.954 119.914 0.160 0.000 2.255 212 V HA -0.261 3.860 4.120 0.000 0.000 0.247 212 V C 2.526 178.696 176.094 0.128 0.000 1.051 212 V CA 1.838 64.272 62.300 0.223 0.000 1.018 212 V CB -0.816 31.132 31.823 0.209 0.000 0.641 212 V HN 0.411 nan 8.190 nan 0.000 0.445 213 E N 0.386 120.619 120.200 0.056 0.000 2.033 213 E HA -0.279 4.071 4.350 0.000 0.000 0.199 213 E C 2.157 178.759 176.600 0.003 0.000 1.011 213 E CA 1.561 57.956 56.400 -0.009 0.000 0.815 213 E CB -1.161 28.540 29.700 0.001 0.000 0.755 213 E HN 0.446 nan 8.360 nan 0.000 0.451 214 L N 1.026 122.282 121.223 0.055 0.000 2.011 214 L HA -0.269 4.071 4.340 0.000 0.000 0.225 214 L C 2.200 179.139 176.870 0.114 0.000 1.084 214 L CA 2.183 57.073 54.840 0.082 0.000 0.791 214 L CB -0.915 41.209 42.059 0.108 0.000 0.898 214 L HN 0.080 nan 8.230 nan 0.000 0.440 215 M N 0.152 119.864 119.600 0.185 0.000 2.286 215 M HA -0.245 4.235 4.480 0.000 0.000 0.262 215 M C 2.336 178.640 176.300 0.008 0.000 1.071 215 M CA 2.416 57.888 55.300 0.285 0.000 1.091 215 M CB -1.655 31.256 32.600 0.519 0.000 1.260 215 M HN 0.502 nan 8.290 nan 0.000 0.442 216 R N 0.254 120.575 120.500 -0.298 0.000 2.244 216 R HA -0.227 4.113 4.340 0.000 0.000 0.252 216 R C 1.222 177.340 176.300 -0.303 0.000 1.177 216 R CA 2.303 58.012 56.100 -0.653 0.000 1.004 216 R CB -0.588 29.274 30.300 -0.731 0.000 0.873 216 R HN 0.345 nan 8.270 nan 0.000 0.469 217 D N -0.196 120.122 120.400 -0.136 0.000 2.162 217 D HA -0.011 4.629 4.640 0.000 0.000 0.205 217 D C 1.909 178.203 176.300 -0.010 0.000 0.964 217 D CA 1.118 55.079 54.000 -0.066 0.000 0.847 217 D CB 0.299 41.086 40.800 -0.022 0.000 0.988 217 D HN 0.096 nan 8.370 nan 0.000 0.480 218 V N 0.767 120.721 119.914 0.067 0.000 2.323 218 V HA -0.192 3.929 4.120 0.000 0.000 0.244 218 V C 2.439 178.655 176.094 0.202 0.000 1.041 218 V CA 1.814 64.221 62.300 0.177 0.000 1.025 218 V CB -0.848 31.159 31.823 0.307 0.000 0.656 218 V HN 0.261 nan 8.190 nan 0.000 0.451 219 S N 0.123 115.829 115.700 0.010 0.000 2.419 219 S HA -0.141 4.330 4.470 0.000 0.000 0.233 219 S C 1.215 175.794 174.600 -0.036 0.000 1.016 219 S CA 0.890 59.007 58.200 -0.138 0.000 0.974 219 S CB -0.472 62.373 63.200 -0.592 0.000 0.786 219 S HN 0.639 nan 8.310 nan 0.000 0.492 220 K N 1.862 122.219 120.400 -0.072 0.000 2.518 220 K HA 0.405 4.725 4.320 0.000 0.000 0.244 220 K C -0.435 176.124 176.600 -0.067 0.000 1.232 220 K CA 0.044 56.286 56.287 -0.075 0.000 1.189 220 K CB 0.137 32.570 32.500 -0.111 0.000 1.737 220 K HN 0.462 nan 8.250 nan 0.000 0.333 221 E N 0.800 120.952 120.200 -0.080 0.000 2.372 221 E HA 0.065 4.415 4.350 0.000 0.000 0.279 221 E C -1.512 174.857 176.600 -0.384 0.000 0.946 221 E CA -0.655 55.595 56.400 -0.251 0.000 0.769 221 E CB 1.789 31.279 29.700 -0.350 0.000 1.230 221 E HN 0.204 nan 8.360 nan 0.000 0.442 225 S N 1.023 116.789 115.700 0.110 0.000 2.392 225 S HA -0.169 4.301 4.470 0.000 0.000 0.232 225 S C 1.607 176.319 174.600 0.186 0.000 1.041 225 S CA 1.556 59.830 58.200 0.123 0.000 1.026 225 S CB 0.015 63.261 63.200 0.076 0.000 0.845 225 S HN 0.373 nan 8.310 nan 0.000 0.465 226 K N 0.246 120.743 120.400 0.162 0.000 2.493 226 K HA 0.249 4.569 4.320 0.000 0.000 0.207 226 K C 0.293 177.027 176.600 0.224 0.000 1.033 226 K CA -0.083 56.345 56.287 0.235 0.000 1.161 226 K CB 0.505 33.081 32.500 0.127 0.000 0.873 226 K HN 0.073 nan 8.250 nan 0.000 0.491 227 R N -0.165 120.386 120.500 0.085 0.000 2.562 227 R HA 0.248 4.588 4.340 0.000 0.000 0.298 227 R C 0.061 176.124 176.300 -0.395 0.000 0.961 227 R CA -0.173 55.877 56.100 -0.083 0.000 0.881 227 R CB 1.249 31.546 30.300 -0.005 0.000 1.159 227 R HN -0.080 nan 8.270 nan 0.000 0.450 228 S N 1.033 116.455 115.700 -0.464 0.000 2.607 228 S HA 0.025 4.495 4.470 0.000 0.000 0.224 228 S C -0.289 174.095 174.600 -0.359 0.000 0.969 228 S CA 0.735 58.591 58.200 -0.572 0.000 0.927 228 S CB -0.103 62.895 63.200 -0.336 0.000 0.772 228 S HN 0.767 nan 8.310 nan 0.000 0.533 229 S N -0.367 115.167 115.700 -0.277 0.000 2.636 229 S HA 0.561 5.031 4.470 0.000 0.000 0.266 229 S C -1.735 172.818 174.600 -0.077 0.000 1.116 229 S CA -0.967 57.127 58.200 -0.178 0.000 0.893 229 S CB 0.911 64.038 63.200 -0.121 0.000 1.171 229 S HN 0.145 nan 8.310 nan 0.000 0.482 230 F N 1.064 120.875 119.950 -0.231 0.000 3.152 230 F HA 0.604 5.131 4.527 0.000 0.000 0.367 230 F C -1.687 173.924 175.800 -0.314 0.000 1.272 230 F CA -0.469 57.356 58.000 -0.292 0.000 1.172 230 F CB 1.112 39.858 39.000 -0.425 0.000 1.552 230 F HN 0.604 nan 8.300 nan 0.000 0.616 231 V N 5.276 124.753 119.914 -0.729 0.000 2.439 231 V HA 0.286 4.406 4.120 0.000 0.000 0.282 231 V C -0.248 175.092 176.094 -1.257 0.000 1.039 231 V CA -0.456 61.328 62.300 -0.860 0.000 0.913 231 V CB 1.372 32.680 31.823 -0.858 0.000 0.983 231 V HN 0.916 nan 8.190 nan 0.000 0.460 232 C N 6.939 125.538 119.300 -1.167 0.000 3.003 232 C HA 0.523 4.983 4.460 0.000 0.000 0.241 232 C C 0.050 174.718 174.990 -0.537 0.000 1.224 232 C CA -0.553 57.864 59.018 -1.001 0.000 1.560 232 C CB -0.884 26.104 27.740 -1.254 0.000 1.768 232 C HN 0.679 nan 8.230 nan 0.000 0.440 233 V N 5.171 124.828 119.914 -0.428 0.000 2.763 233 V HA 0.173 4.293 4.120 0.000 0.000 0.306 233 V C 0.397 176.418 176.094 -0.122 0.000 1.059 233 V CA 0.704 62.870 62.300 -0.223 0.000 1.138 233 V CB 0.810 32.520 31.823 -0.188 0.000 0.940 233 V HN 0.682 nan 8.190 nan 0.000 0.489 234 L N 5.383 126.584 121.223 -0.037 0.000 2.370 234 L HA 0.701 5.042 4.340 0.000 0.000 0.266 234 L C -0.845 176.050 176.870 0.042 0.000 1.002 234 L CA -0.628 54.226 54.840 0.024 0.000 0.818 234 L CB 2.151 44.254 42.059 0.073 0.000 1.325 234 L HN 0.441 nan 8.230 nan 0.000 0.418 235 L N 1.936 123.200 121.223 0.069 0.000 2.516 235 L HA 0.636 4.976 4.340 0.000 0.000 0.267 235 L C -0.506 176.455 176.870 0.151 0.000 0.957 235 L CA 0.045 54.934 54.840 0.081 0.000 0.860 235 L CB 1.991 44.082 42.059 0.052 0.000 1.265 235 L HN 0.733 nan 8.230 nan 0.000 0.403 236 S N 0.447 116.263 115.700 0.193 0.000 2.721 236 S HA 0.446 4.916 4.470 0.000 0.000 0.283 236 S C -1.567 173.196 174.600 0.272 0.000 1.220 236 S CA -0.574 57.860 58.200 0.390 0.000 1.138 236 S CB 0.997 64.456 63.200 0.433 0.000 1.284 236 S HN 0.678 nan 8.310 nan 0.000 0.459 237 H N -0.455 118.740 119.070 0.209 0.000 2.994 237 H HA 0.740 5.296 4.556 0.000 0.000 0.276 237 H C 0.313 175.779 175.328 0.231 0.000 1.575 237 H CA -0.043 56.015 56.048 0.016 0.000 1.583 237 H CB 1.384 30.892 29.762 -0.423 0.000 1.735 237 H HN 1.086 nan 8.280 nan 0.000 0.901 238 G N 0.021 109.050 108.800 0.382 0.000 2.339 238 G HA2 0.165 4.125 3.960 0.000 0.000 0.302 238 G HA3 0.165 4.125 3.960 0.000 0.000 0.302 238 G C -1.647 173.418 174.900 0.276 0.000 1.425 238 G CA -0.807 44.573 45.100 0.466 0.000 0.899 238 G HN 0.498 nan 8.290 nan 0.000 0.619 239 E N -0.622 119.705 120.200 0.212 0.000 2.316 239 E HA 0.516 4.866 4.350 0.000 0.000 0.258 239 E C -0.571 176.065 176.600 0.061 0.000 0.952 239 E CA -0.999 55.472 56.400 0.119 0.000 0.818 239 E CB 1.894 31.657 29.700 0.106 0.000 1.260 239 E HN 0.516 nan 8.360 nan 0.000 0.416 240 E N 0.065 120.288 120.200 0.037 0.000 2.502 240 E HA 0.028 4.378 4.350 0.000 0.000 0.261 240 E C 0.901 177.502 176.600 0.002 0.000 0.974 240 E CA 1.723 58.133 56.400 0.018 0.000 0.936 240 E CB 0.130 29.837 29.700 0.011 0.000 0.926 240 E HN 0.677 nan 8.360 nan 0.000 0.459 241 G N 4.589 113.387 108.800 -0.003 0.000 2.530 241 G HA2 -0.325 3.635 3.960 0.000 0.000 0.247 241 G HA3 -0.325 3.635 3.960 0.000 0.000 0.247 241 G C 0.629 175.511 174.900 -0.029 0.000 1.067 241 G CA 0.539 45.627 45.100 -0.019 0.000 0.650 241 G HN 0.514 nan 8.290 nan 0.000 0.531 242 I N 0.537 121.086 120.570 -0.036 0.000 3.433 242 I HA 0.657 4.827 4.170 0.000 0.000 0.265 242 I C 0.671 176.755 176.117 -0.054 0.000 1.186 242 I CA -0.226 61.021 61.300 -0.089 0.000 1.008 242 I CB 0.843 38.751 38.000 -0.152 0.000 1.552 242 I HN 0.499 nan 8.210 nan 0.000 0.790 243 I N 0.857 121.353 120.570 -0.123 0.000 2.744 243 I HA 0.302 4.472 4.170 0.000 0.000 0.285 243 I C -1.735 174.350 176.117 -0.054 0.000 1.530 243 I CA -0.145 61.162 61.300 0.011 0.000 1.064 243 I CB 1.092 39.127 38.000 0.059 0.000 1.429 243 I HN 0.193 nan 8.210 nan 0.000 0.425 244 F N 5.921 125.959 119.950 0.146 0.000 2.396 244 F HA 0.752 5.279 4.527 0.000 0.000 0.343 244 F C 1.258 177.233 175.800 0.292 0.000 1.104 244 F CA 0.645 58.762 58.000 0.195 0.000 1.161 244 F CB 1.584 40.668 39.000 0.140 0.000 1.146 244 F HN 0.600 nan 8.300 nan 0.000 0.522 245 G N 0.002 109.050 108.800 0.413 0.000 2.613 245 G HA2 0.389 4.349 3.960 0.000 0.000 0.303 245 G HA3 0.389 4.349 3.960 0.000 0.000 0.303 245 G C 0.180 175.317 174.900 0.395 0.000 1.312 245 G CA -0.508 44.776 45.100 0.307 0.000 1.036 245 G HN 0.600 nan 8.290 nan 0.000 0.513 246 T N -1.566 113.115 114.554 0.211 0.000 3.473 246 T HA 0.233 4.583 4.350 0.000 0.000 0.247 246 T C 0.295 175.141 174.700 0.242 0.000 1.010 246 T CA -0.298 61.907 62.100 0.176 0.000 0.940 246 T CB -1.011 67.853 68.868 -0.005 0.000 1.068 246 T HN 0.628 nan 8.240 nan 0.000 0.604 255 P HA 0.440 nan 4.420 nan 0.000 0.271 255 P C -0.558 176.575 177.300 -0.277 0.000 1.244 255 P CA -0.072 62.616 63.100 -0.687 0.000 0.793 255 P CB 1.908 33.178 31.700 -0.717 0.000 0.984 256 V N -0.275 119.481 119.914 -0.263 0.000 3.242 256 V HA 0.339 4.459 4.120 0.000 0.000 0.298 256 V C -1.680 174.350 176.094 -0.107 0.000 1.352 256 V CA -0.719 61.514 62.300 -0.111 0.000 1.052 256 V CB 2.319 34.126 31.823 -0.026 0.000 1.101 256 V HN 0.661 nan 8.190 nan 0.000 0.446 257 D N 2.966 123.328 120.400 -0.063 0.000 2.232 257 D HA 0.290 4.930 4.640 0.000 0.000 0.242 257 D C 0.776 177.050 176.300 -0.043 0.000 1.093 257 D CA -0.296 53.668 54.000 -0.060 0.000 0.845 257 D CB 1.785 42.549 40.800 -0.059 0.000 1.124 257 D HN 0.431 nan 8.370 nan 0.000 0.467 258 L N 4.430 125.631 121.223 -0.038 0.000 2.043 258 L HA -0.145 4.195 4.340 0.000 0.000 0.212 258 L C 2.068 178.898 176.870 -0.066 0.000 1.075 258 L CA 1.743 56.568 54.840 -0.025 0.000 0.752 258 L CB -0.460 41.584 42.059 -0.024 0.000 0.891 258 L HN 0.495 nan 8.230 nan 0.000 0.432 259 K N 0.611 120.957 120.400 -0.089 0.000 2.002 259 K HA -0.209 4.111 4.320 0.000 0.000 0.209 259 K C 1.840 178.337 176.600 -0.172 0.000 1.048 259 K CA 1.903 58.115 56.287 -0.125 0.000 0.930 259 K CB -0.289 32.149 32.500 -0.103 0.000 0.714 259 K HN 0.548 nan 8.250 nan 0.000 0.438 260 K N 0.664 120.964 120.400 -0.166 0.000 2.643 260 K HA -0.035 4.285 4.320 0.000 0.000 0.193 260 K C 1.607 177.958 176.600 -0.415 0.000 1.027 260 K CA 0.634 56.760 56.287 -0.269 0.000 1.033 260 K CB -0.078 32.330 32.500 -0.153 0.000 0.827 260 K HN 0.164 nan 8.250 nan 0.000 0.500 261 I N 1.295 121.722 120.570 -0.239 0.000 2.681 261 I HA -0.161 4.009 4.170 0.000 0.000 0.247 261 I C 2.324 178.427 176.117 -0.024 0.000 1.091 261 I CA 0.926 62.179 61.300 -0.079 0.000 1.442 261 I CB -0.546 37.527 38.000 0.121 0.000 1.219 261 I HN 0.294 nan 8.210 nan 0.000 0.451 262 T N -1.399 113.140 114.554 -0.025 0.000 2.849 262 T HA -0.161 4.189 4.350 0.000 0.000 0.270 262 T C 1.468 176.178 174.700 0.016 0.000 1.066 262 T CA 1.661 63.758 62.100 -0.004 0.000 1.130 262 T CB -0.980 67.630 68.868 -0.430 0.000 0.864 262 T HN 0.326 nan 8.240 nan 0.000 0.481 263 N N 0.783 119.325 118.700 -0.262 0.000 2.060 263 N HA -0.124 4.616 4.740 0.000 0.000 0.195 263 N C 1.127 176.481 175.510 -0.259 0.000 1.028 263 N CA 1.552 54.418 53.050 -0.306 0.000 0.861 263 N CB -0.428 37.784 38.487 -0.460 0.000 1.029 263 N HN 0.355 nan 8.380 nan 0.000 0.428 264 F N -0.352 119.469 119.950 -0.215 0.000 2.605 264 F HA -0.078 4.449 4.527 0.000 0.000 0.296 264 F C 1.005 176.353 175.800 -0.754 0.000 1.146 264 F CA 0.677 58.375 58.000 -0.503 0.000 1.478 264 F CB -0.600 38.009 39.000 -0.653 0.000 1.107 264 F HN 0.077 nan 8.300 nan 0.000 0.600 265 F N -1.323 118.689 119.950 0.105 0.000 2.727 265 F HA 0.242 4.769 4.527 0.000 0.000 0.302 265 F C 1.251 177.066 175.800 0.026 0.000 1.107 265 F CA -0.775 57.251 58.000 0.045 0.000 1.277 265 F CB -0.291 38.761 39.000 0.088 0.000 1.079 265 F HN -0.401 nan 8.300 nan 0.000 0.594 266 R N 1.563 122.135 120.500 0.119 0.000 2.549 266 R HA -0.001 4.339 4.340 0.000 0.000 0.336 266 R C 1.623 177.956 176.300 0.054 0.000 0.891 266 R CA 0.802 56.940 56.100 0.063 0.000 1.102 266 R CB -0.272 30.032 30.300 0.007 0.000 0.899 266 R HN 0.505 nan 8.270 nan 0.000 0.407 267 G N 4.430 113.268 108.800 0.063 0.000 3.337 267 G HA2 -0.497 3.463 3.960 0.000 0.000 0.361 267 G HA3 -0.497 3.463 3.960 0.000 0.000 0.361 267 G C 0.861 175.788 174.900 0.044 0.000 1.882 267 G CA 1.424 46.557 45.100 0.054 0.000 2.098 267 G HN 0.897 nan 8.290 nan 0.000 0.998 268 D N -0.251 120.168 120.400 0.032 0.000 2.317 268 D HA 0.001 4.641 4.640 0.000 0.000 0.211 268 D C 2.298 178.611 176.300 0.021 0.000 0.966 268 D CA 0.590 54.604 54.000 0.025 0.000 0.876 268 D CB -0.163 40.647 40.800 0.018 0.000 0.927 268 D HN 0.334 nan 8.370 nan 0.000 0.519 269 R N 0.529 121.041 120.500 0.020 0.000 2.056 269 R HA 0.009 4.349 4.340 0.000 0.000 0.220 269 R C 0.762 177.061 176.300 -0.001 0.000 1.187 269 R CA 0.419 56.524 56.100 0.009 0.000 0.932 269 R CB -1.064 29.241 30.300 0.009 0.000 0.821 269 R HN 0.206 nan 8.270 nan 0.000 0.449 270 C N 2.840 122.141 119.300 0.002 0.000 2.252 270 C HA 0.260 4.720 4.460 0.000 0.000 0.342 270 C C 1.465 176.487 174.990 0.054 0.000 1.110 270 C CA -0.800 58.231 59.018 0.022 0.000 1.581 270 C CB -0.922 26.848 27.740 0.050 0.000 2.087 270 C HN 0.333 nan 8.230 nan 0.000 0.500 271 R N 2.428 122.958 120.500 0.051 0.000 2.056 271 R HA -0.070 4.270 4.340 0.000 0.000 0.227 271 R C 2.525 178.868 176.300 0.071 0.000 1.149 271 R CA 1.883 58.016 56.100 0.055 0.000 0.937 271 R CB -0.685 29.641 30.300 0.043 0.000 0.835 271 R HN 0.807 nan 8.270 nan 0.000 0.430 272 S N 1.487 117.240 115.700 0.089 0.000 2.399 272 S HA -0.204 4.266 4.470 0.000 0.000 0.235 272 S C 1.179 175.832 174.600 0.087 0.000 1.063 272 S CA 1.238 59.504 58.200 0.110 0.000 1.070 272 S CB -0.636 62.663 63.200 0.166 0.000 0.904 272 S HN 0.209 nan 8.310 nan 0.000 0.456 273 L N 2.410 123.669 121.223 0.059 0.000 2.536 273 L HA 0.305 4.645 4.340 0.000 0.000 0.242 273 L C -0.479 176.418 176.870 0.046 0.000 1.280 273 L CA -0.090 54.755 54.840 0.008 0.000 1.221 273 L CB -0.318 41.700 42.059 -0.069 0.000 1.449 273 L HN 0.150 nan 8.230 nan 0.000 0.405 274 T N 0.120 114.711 114.554 0.060 0.000 2.840 274 T HA 0.482 4.832 4.350 0.000 0.000 0.287 274 T C 0.731 175.487 174.700 0.093 0.000 0.991 274 T CA 0.005 62.151 62.100 0.076 0.000 0.964 274 T CB 1.727 70.638 68.868 0.071 0.000 0.954 274 T HN 0.609 nan 8.240 nan 0.000 0.438 275 G N 3.154 112.025 108.800 0.117 0.000 2.137 275 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 275 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 275 G C -0.167 174.847 174.900 0.190 0.000 1.002 275 G CA -0.140 45.063 45.100 0.172 0.000 0.702 275 G HN 0.623 nan 8.290 nan 0.000 0.515 276 K N 0.815 121.264 120.400 0.081 0.000 2.443 276 K HA 0.445 4.766 4.320 0.000 0.000 0.252 276 K C -2.576 173.932 176.600 -0.154 0.000 0.933 276 K CA -2.058 54.180 56.287 -0.081 0.000 0.792 276 K CB 2.979 35.411 32.500 -0.113 0.000 1.185 276 K HN 0.014 nan 8.250 nan 0.000 0.425 277 P HA 0.002 nan 4.420 nan 0.000 0.263 277 P C -1.251 175.990 177.300 -0.099 0.000 1.195 277 P CA -0.085 62.812 63.100 -0.339 0.000 0.762 277 P CB 0.458 31.808 31.700 -0.583 0.000 0.799 278 K N 3.893 124.313 120.400 0.033 0.000 2.334 278 K HA 0.416 4.736 4.320 0.000 0.000 0.265 278 K C -0.197 176.517 176.600 0.190 0.000 1.039 278 K CA -0.253 56.130 56.287 0.160 0.000 0.920 278 K CB 0.886 33.575 32.500 0.315 0.000 1.160 278 K HN 0.398 nan 8.250 nan 0.000 0.451 279 L N 3.819 125.048 121.223 0.009 0.000 2.272 279 L HA 0.489 4.829 4.340 0.000 0.000 0.289 279 L C -0.726 176.096 176.870 -0.080 0.000 1.032 279 L CA -0.681 54.165 54.840 0.011 0.000 0.810 279 L CB 0.328 42.342 42.059 -0.075 0.000 1.205 279 L HN 0.424 nan 8.230 nan 0.000 0.422 280 F N 4.050 123.930 119.950 -0.116 0.000 2.307 280 F HA 0.464 4.991 4.527 0.000 0.000 0.369 280 F C 0.363 176.112 175.800 -0.085 0.000 1.076 280 F CA -0.556 57.371 58.000 -0.121 0.000 1.149 280 F CB 0.820 39.782 39.000 -0.064 0.000 1.410 280 F HN 0.288 nan 8.300 nan 0.000 0.481 281 I N 4.681 125.248 120.570 -0.004 0.000 2.441 281 I HA 0.308 4.478 4.170 0.000 0.000 0.287 281 I C -0.175 175.960 176.117 0.029 0.000 1.049 281 I CA -0.169 61.139 61.300 0.015 0.000 1.381 281 I CB 0.774 38.767 38.000 -0.013 0.000 1.409 281 I HN 0.324 nan 8.210 nan 0.000 0.523 282 I N 5.830 126.431 120.570 0.051 0.000 2.447 282 I HA 0.261 4.431 4.170 0.000 0.000 0.287 282 I C -0.549 175.593 176.117 0.041 0.000 1.023 282 I CA -0.688 60.647 61.300 0.058 0.000 1.083 282 I CB 1.848 39.893 38.000 0.075 0.000 1.245 282 I HN 0.469 nan 8.210 nan 0.000 0.434 283 Q N 6.236 126.059 119.800 0.039 0.000 2.508 283 Q HA 0.829 5.169 4.340 0.000 0.000 0.247 283 Q C -1.328 174.687 176.000 0.024 0.000 1.047 283 Q CA -0.356 55.462 55.803 0.025 0.000 0.783 283 Q CB 1.393 30.142 28.738 0.018 0.000 1.172 283 Q HN 0.826 nan 8.270 nan 0.000 0.515 284 A N 1.454 124.285 122.820 0.018 0.000 2.483 284 A HA 0.561 4.881 4.320 0.000 0.000 0.294 284 A C -1.059 176.529 177.584 0.006 0.000 1.077 284 A CA -0.701 51.341 52.037 0.008 0.000 0.633 284 A CB 0.488 19.533 19.000 0.075 0.000 1.318 284 A HN 0.579 nan 8.150 nan 0.000 0.455 285 C N 0.483 119.786 119.300 0.005 0.000 2.644 285 C HA 0.468 4.928 4.460 0.000 0.000 0.417 285 C C 1.345 176.364 174.990 0.048 0.000 1.304 285 C CA 0.074 59.103 59.018 0.019 0.000 2.035 285 C CB -0.396 27.357 27.740 0.022 0.000 2.673 285 C HN 0.671 nan 8.230 nan 0.000 0.602 286 R N 1.920 122.440 120.500 0.033 0.000 2.767 286 R HA 0.424 4.764 4.340 0.000 0.000 0.377 286 R C 0.706 177.024 176.300 0.030 0.000 1.151 286 R CA 0.372 56.492 56.100 0.033 0.000 1.046 286 R CB 0.307 30.620 30.300 0.021 0.000 1.404 286 R HN 1.089 nan 8.270 nan 0.000 0.580 287 G N 0.171 108.994 108.800 0.038 0.000 2.236 287 G HA2 -0.199 3.761 3.960 0.000 0.000 0.231 287 G HA3 -0.199 3.761 3.960 0.000 0.000 0.231 287 G C -0.187 174.729 174.900 0.026 0.000 1.334 287 G CA -0.133 44.986 45.100 0.032 0.000 1.137 287 G HN 0.089 nan 8.290 nan 0.000 0.482 288 T N -2.171 112.393 114.554 0.017 0.000 3.794 288 T HA 0.526 4.876 4.350 0.000 0.000 0.300 288 T C -0.301 174.402 174.700 0.006 0.000 0.961 288 T CA 0.029 62.136 62.100 0.011 0.000 1.025 288 T CB 1.045 69.919 68.868 0.011 0.000 1.175 288 T HN 0.502 nan 8.240 nan 0.000 0.474 289 E N 1.273 121.477 120.200 0.006 0.000 2.280 289 E HA 0.632 4.982 4.350 0.000 0.000 0.261 289 E C -0.479 176.122 176.600 0.001 0.000 1.088 289 E CA -0.697 55.705 56.400 0.003 0.000 0.915 289 E CB 1.457 31.160 29.700 0.003 0.000 1.141 289 E HN 0.503 nan 8.360 nan 0.000 0.433 290 L N 1.245 122.468 121.223 0.000 0.000 2.365 290 L HA 0.319 4.659 4.340 0.000 0.000 0.273 290 L C -0.078 176.792 176.870 -0.001 0.000 1.000 290 L CA -0.804 54.035 54.840 -0.001 0.000 0.819 290 L CB 1.737 43.795 42.059 -0.001 0.000 1.284 290 L HN 0.243 nan 8.230 nan 0.000 0.418 291 D N 1.165 121.565 120.400 -0.001 0.000 2.443 291 D HA 0.198 4.838 4.640 0.000 0.000 0.221 291 D C 0.498 176.797 176.300 -0.002 0.000 1.097 291 D CA -0.338 53.661 54.000 -0.001 0.000 0.865 291 D CB 1.538 42.337 40.800 -0.001 0.000 1.034 291 D HN 0.552 nan 8.370 nan 0.000 0.511 292 C N 2.892 122.191 119.300 -0.001 0.000 2.457 292 C HA 0.299 4.759 4.460 0.000 0.000 0.278 292 C C 1.483 176.472 174.990 -0.002 0.000 1.309 292 C CA 0.828 59.846 59.018 -0.002 0.000 1.735 292 C CB -1.287 26.453 27.740 -0.001 0.000 1.992 292 C HN 0.888 nan 8.230 nan 0.000 0.493 293 G N -0.059 108.740 108.800 -0.001 0.000 2.796 293 G HA2 0.029 3.990 3.960 0.000 0.000 0.571 293 G HA3 0.029 3.990 3.960 0.000 0.000 0.571 293 G C -1.003 173.897 174.900 -0.001 0.000 1.370 293 G CA -0.004 45.095 45.100 -0.001 0.000 0.856 293 G HN 0.538 nan 8.290 nan 0.000 0.538 294 I N -1.157 119.412 120.570 -0.001 0.000 3.395 294 I HA 0.785 4.955 4.170 0.000 0.000 0.318 294 I C -0.181 175.935 176.117 -0.001 0.000 1.262 294 I CA 1.042 62.342 61.300 -0.001 0.000 0.910 294 I CB 1.691 39.690 38.000 -0.001 0.000 1.329 294 I HN 2.064 nan 8.210 nan 0.000 0.485 295 E N 0.000 120.199 120.200 -0.001 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 295 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440