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 1ae9_1_B DATA FIRST_RESID 177 DATA SEQUENCE RSRLTADEYL KIYQAAESSP CWLRLAMELA VVTGQRVGDL CEMKWSDIVD DATA SEQUENCE GYLYVEQSKT GVKIAIPTAL HIDALGISMK ETLDKCKEIL GGETIIASTR DATA SEQUENCE REPLSSGTVS RYFMRARKAS GLSFEGDPPT FHELRSLSAR LYEKQISDKF DATA SEQUENCE AQHLLGHKSX XXXXXXXXXX XXXWDKIEI 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 177 R HA 0.000 nan 4.340 nan 0.000 0.208 177 R C 0.000 176.315 176.300 0.025 0.000 0.893 177 R CA 0.000 56.114 56.100 0.022 0.000 0.921 177 R CB 0.000 30.308 30.300 0.013 0.000 0.687 178 S N -0.100 115.615 115.700 0.025 0.000 2.559 178 S HA 0.044 4.518 4.470 0.007 0.000 0.282 178 S C 0.280 174.898 174.600 0.029 0.000 1.336 178 S CA -0.069 58.160 58.200 0.049 0.000 1.037 178 S CB 0.291 63.544 63.200 0.088 0.000 0.853 178 S HN 0.579 nan 8.310 nan 0.000 0.523 179 R N 1.991 122.534 120.500 0.071 0.000 2.606 179 R HA 0.737 5.082 4.340 0.007 0.000 0.249 179 R C -1.078 175.283 176.300 0.102 0.000 1.127 179 R CA -0.990 55.150 56.100 0.067 0.000 1.133 179 R CB 0.260 30.601 30.300 0.069 0.000 1.243 179 R HN 0.444 nan 8.270 nan 0.000 0.558 180 L N 0.902 122.186 121.223 0.103 0.000 2.349 180 L HA 0.340 4.684 4.340 0.007 0.000 0.278 180 L C -0.510 176.444 176.870 0.140 0.000 0.996 180 L CA -0.034 54.902 54.840 0.161 0.000 0.825 180 L CB 1.948 44.102 42.059 0.158 0.000 1.243 180 L HN 0.976 nan 8.230 nan 0.000 0.412 181 T N 1.543 116.194 114.554 0.162 0.000 2.881 181 T HA 0.613 4.967 4.350 0.007 0.000 0.278 181 T C 1.237 176.005 174.700 0.114 0.000 0.982 181 T CA -0.079 62.086 62.100 0.108 0.000 0.989 181 T CB 1.429 70.353 68.868 0.094 0.000 1.058 181 T HN 0.707 nan 8.240 nan 0.000 0.529 182 A N 0.926 123.778 122.820 0.053 0.000 1.902 182 A HA -0.072 4.252 4.320 0.007 0.000 0.217 182 A C 2.022 179.670 177.584 0.106 0.000 1.181 182 A CA 1.694 53.750 52.037 0.031 0.000 0.623 182 A CB -1.054 17.919 19.000 -0.044 0.000 0.818 182 A HN 0.910 nan 8.150 nan 0.000 0.443 183 D N -0.298 120.152 120.400 0.083 0.000 2.144 183 D HA -0.122 4.522 4.640 0.007 0.000 0.199 183 D C 1.905 178.276 176.300 0.118 0.000 0.984 183 D CA 1.392 55.442 54.000 0.083 0.000 0.834 183 D CB -0.336 40.492 40.800 0.046 0.000 0.955 183 D HN 0.667 nan 8.370 nan 0.000 0.465 184 E N -0.417 119.871 120.200 0.148 0.000 2.106 184 E HA -0.182 4.172 4.350 0.007 0.000 0.192 184 E C 1.962 178.699 176.600 0.228 0.000 0.984 184 E CA 0.457 56.965 56.400 0.181 0.000 0.806 184 E CB -0.188 29.668 29.700 0.259 0.000 0.750 184 E HN 0.355 nan 8.360 nan 0.000 0.458 185 Y N 1.645 122.020 120.300 0.126 0.000 2.165 185 Y HA -0.226 4.328 4.550 0.007 0.000 0.286 185 Y C 1.873 177.854 175.900 0.136 0.000 1.155 185 Y CA 1.414 59.601 58.100 0.145 0.000 1.164 185 Y CB -0.233 38.284 38.460 0.096 0.000 0.978 185 Y HN -0.063 nan 8.280 nan 0.000 0.513 186 L N 0.045 121.465 121.223 0.327 0.000 2.046 186 L HA -0.242 4.102 4.340 0.007 0.000 0.208 186 L C 2.511 179.445 176.870 0.106 0.000 1.077 186 L CA 1.378 56.335 54.840 0.195 0.000 0.747 186 L CB -0.580 41.567 42.059 0.146 0.000 0.896 186 L HN 0.100 nan 8.230 nan 0.000 0.432 187 K N 0.317 120.765 120.400 0.080 0.000 2.057 187 K HA -0.070 4.255 4.320 0.007 0.000 0.207 187 K C 2.044 178.646 176.600 0.003 0.000 1.049 187 K CA 1.434 57.744 56.287 0.038 0.000 0.931 187 K CB -0.419 32.095 32.500 0.023 0.000 0.714 187 K HN 0.327 nan 8.250 nan 0.000 0.440 188 I N -0.231 120.326 120.570 -0.021 0.000 2.252 188 I HA -0.280 3.894 4.170 0.007 0.000 0.245 188 I C 2.383 178.419 176.117 -0.135 0.000 1.102 188 I CA 1.021 62.249 61.300 -0.121 0.000 1.385 188 I CB -0.340 37.535 38.000 -0.208 0.000 1.064 188 I HN 0.031 nan 8.210 nan 0.000 0.414 189 Y N 1.558 121.696 120.300 -0.271 0.000 2.165 189 Y HA -0.347 4.207 4.550 0.008 0.000 0.286 189 Y C 2.770 178.591 175.900 -0.133 0.000 1.155 189 Y CA 2.086 60.031 58.100 -0.258 0.000 1.164 189 Y CB -0.264 37.995 38.460 -0.336 0.000 0.978 189 Y HN 0.176 nan 8.280 nan 0.000 0.513 190 Q N -0.258 119.601 119.800 0.098 0.000 2.084 190 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 190 Q C 2.285 178.255 176.000 -0.050 0.000 0.978 190 Q CA 1.578 57.410 55.803 0.049 0.000 0.844 190 Q CB -0.364 28.407 28.738 0.055 0.000 0.898 190 Q HN 0.557 nan 8.270 nan 0.000 0.426 191 A N 0.409 123.184 122.820 -0.075 0.000 2.067 191 A HA 0.031 4.355 4.320 0.007 0.000 0.219 191 A C 2.097 179.599 177.584 -0.138 0.000 1.158 191 A CA 1.181 53.161 52.037 -0.095 0.000 0.661 191 A CB -0.607 18.336 19.000 -0.095 0.000 0.801 191 A HN 0.511 nan 8.150 nan 0.000 0.452 192 A N -0.102 122.598 122.820 -0.199 0.000 2.248 192 A HA 0.036 4.360 4.320 0.007 0.000 0.210 192 A C 1.653 179.090 177.584 -0.244 0.000 1.174 192 A CA 1.577 53.464 52.037 -0.251 0.000 0.750 192 A CB -0.450 18.340 19.000 -0.350 0.000 0.780 192 A HN 0.596 nan 8.150 nan 0.000 0.478 193 E N 1.517 121.604 120.200 -0.189 0.000 2.086 193 E HA -0.212 4.142 4.350 0.007 0.000 0.200 193 E C 1.740 178.263 176.600 -0.127 0.000 1.012 193 E CA 2.139 58.453 56.400 -0.143 0.000 0.812 193 E CB -0.348 29.300 29.700 -0.087 0.000 0.743 193 E HN 0.591 nan 8.360 nan 0.000 0.453 194 S N -0.878 114.754 115.700 -0.112 0.000 2.614 194 S HA 0.301 4.775 4.470 0.007 0.000 0.230 194 S C 0.370 174.907 174.600 -0.106 0.000 0.952 194 S CA -0.410 57.735 58.200 -0.092 0.000 0.949 194 S CB 0.379 63.540 63.200 -0.064 0.000 0.786 194 S HN 0.042 nan 8.310 nan 0.000 0.478 195 S N 2.973 118.576 115.700 -0.162 0.000 2.713 195 S HA 0.577 5.051 4.470 0.007 0.000 0.283 195 S C -2.530 171.871 174.600 -0.332 0.000 1.161 195 S CA -1.125 56.950 58.200 -0.208 0.000 0.999 195 S CB 0.480 63.529 63.200 -0.251 0.000 1.039 195 S HN 0.200 nan 8.310 nan 0.000 0.548 196 P HA 0.172 nan 4.420 nan 0.000 0.267 196 P C 0.299 177.208 177.300 -0.652 0.000 1.200 196 P CA -0.185 62.540 63.100 -0.625 0.000 0.772 196 P CB 0.219 31.298 31.700 -1.035 0.000 0.855 197 C N 1.586 120.676 119.300 -0.350 0.000 2.403 197 C HA -0.128 4.336 4.460 0.007 0.000 0.279 197 C C 2.359 177.267 174.990 -0.137 0.000 1.269 197 C CA 0.545 59.446 59.018 -0.195 0.000 1.774 197 C CB -1.569 26.141 27.740 -0.050 0.000 1.993 197 C HN 0.747 nan 8.230 nan 0.000 0.496 198 W N 0.363 121.630 121.300 -0.055 0.000 2.465 198 W HA -0.042 4.620 4.660 0.004 0.000 0.268 198 W C 1.925 178.435 176.519 -0.014 0.000 1.242 198 W CA 0.236 57.562 57.345 -0.031 0.000 1.248 198 W CB -1.235 28.191 29.460 -0.057 0.000 1.118 198 W HN 0.256 nan 8.180 nan 0.000 0.587 199 L N 2.327 123.292 121.223 -0.429 0.000 1.994 199 L HA -0.131 4.213 4.340 0.007 0.000 0.208 199 L C 2.926 179.817 176.870 0.035 0.000 1.071 199 L CA 2.035 56.739 54.840 -0.228 0.000 0.745 199 L CB -0.919 40.817 42.059 -0.538 0.000 0.892 199 L HN -0.162 nan 8.230 nan 0.000 0.431 200 R N -0.914 119.512 120.500 -0.123 0.000 2.105 200 R HA -0.127 4.217 4.340 0.007 0.000 0.239 200 R C 2.260 178.669 176.300 0.182 0.000 1.135 200 R CA 1.692 57.719 56.100 -0.121 0.000 0.967 200 R CB -0.457 29.579 30.300 -0.440 0.000 0.861 200 R HN 0.404 nan 8.270 nan 0.000 0.442 201 L N -0.297 121.034 121.223 0.180 0.000 2.093 201 L HA -0.107 4.237 4.340 0.007 0.000 0.208 201 L C 2.608 179.646 176.870 0.280 0.000 1.085 201 L CA 1.073 56.056 54.840 0.237 0.000 0.755 201 L CB -0.529 41.657 42.059 0.212 0.000 0.904 201 L HN 0.241 nan 8.230 nan 0.000 0.435 202 A N -0.204 122.818 122.820 0.336 0.000 1.930 202 A HA -0.178 4.146 4.320 0.007 0.000 0.217 202 A C 2.309 180.192 177.584 0.499 0.000 1.175 202 A CA 1.395 53.672 52.037 0.401 0.000 0.627 202 A CB -0.378 18.887 19.000 0.441 0.000 0.815 202 A HN 0.308 nan 8.150 nan 0.000 0.443 203 M N -0.782 119.104 119.600 0.478 0.000 2.117 203 M HA -0.169 4.315 4.480 0.007 0.000 0.262 203 M C 2.062 178.599 176.300 0.396 0.000 1.065 203 M CA 1.731 57.273 55.300 0.404 0.000 1.114 203 M CB -0.433 32.403 32.600 0.393 0.000 1.361 203 M HN 0.482 nan 8.290 nan 0.000 0.408 204 E N 0.295 120.735 120.200 0.402 0.000 2.051 204 E HA -0.219 4.135 4.350 0.007 0.000 0.192 204 E C 1.938 178.657 176.600 0.199 0.000 0.991 204 E CA 1.118 57.700 56.400 0.304 0.000 0.799 204 E CB -0.226 29.643 29.700 0.283 0.000 0.748 204 E HN 0.267 nan 8.360 nan 0.000 0.449 205 L N 0.927 122.273 121.223 0.205 0.000 2.083 205 L HA -0.142 4.202 4.340 0.007 0.000 0.209 205 L C 2.202 179.155 176.870 0.139 0.000 1.083 205 L CA 1.784 56.716 54.840 0.154 0.000 0.752 205 L CB -0.559 41.584 42.059 0.141 0.000 0.899 205 L HN 0.054 nan 8.230 nan 0.000 0.433 206 A N -1.424 121.495 122.820 0.165 0.000 1.877 206 A HA -0.158 4.166 4.320 0.007 0.000 0.216 206 A C 2.255 179.860 177.584 0.036 0.000 1.186 206 A CA 2.096 54.190 52.037 0.095 0.000 0.620 206 A CB -0.994 17.984 19.000 -0.037 0.000 0.822 206 A HN 0.268 nan 8.150 nan 0.000 0.443 207 V N -1.059 118.869 119.914 0.024 0.000 2.379 207 V HA -0.149 3.975 4.120 0.007 0.000 0.245 207 V C 2.439 178.553 176.094 0.032 0.000 1.044 207 V CA 1.721 64.001 62.300 -0.032 0.000 1.036 207 V CB -0.320 31.404 31.823 -0.167 0.000 0.664 207 V HN 0.379 nan 8.190 nan 0.000 0.453 208 V N 0.815 120.773 119.914 0.075 0.000 2.719 208 V HA -0.141 3.983 4.120 0.007 0.000 0.252 208 V C 2.467 178.715 176.094 0.257 0.000 1.065 208 V CA 2.423 64.824 62.300 0.168 0.000 1.086 208 V CB 0.010 31.907 31.823 0.124 0.000 0.700 208 V HN 0.837 nan 8.190 nan 0.000 0.467 209 T N -4.027 110.618 114.554 0.151 0.000 3.014 209 T HA 0.252 4.606 4.350 0.007 0.000 0.250 209 T C 1.650 176.383 174.700 0.056 0.000 1.060 209 T CA 0.906 63.056 62.100 0.083 0.000 1.040 209 T CB 0.461 69.353 68.868 0.040 0.000 0.971 209 T HN 1.154 nan 8.240 nan 0.000 0.497 210 G N 1.730 110.585 108.800 0.092 0.000 2.187 210 G HA2 -0.237 3.727 3.960 0.007 0.000 0.261 210 G HA3 -0.237 3.727 3.960 0.007 0.000 0.261 210 G C -0.051 174.852 174.900 0.005 0.000 1.000 210 G CA 0.218 45.350 45.100 0.053 0.000 0.718 210 G HN 0.640 nan 8.290 nan 0.000 0.519 211 Q N -0.060 119.752 119.800 0.020 0.000 2.260 211 Q HA 0.428 4.772 4.340 0.007 0.000 0.242 211 Q C 1.071 177.110 176.000 0.064 0.000 0.932 211 Q CA -0.424 55.391 55.803 0.020 0.000 0.891 211 Q CB 0.706 29.456 28.738 0.019 0.000 1.222 211 Q HN 0.570 nan 8.270 nan 0.000 0.453 212 R N 0.281 120.818 120.500 0.061 0.000 2.679 212 R HA -0.009 4.335 4.340 0.007 0.000 0.268 212 R C 1.399 177.790 176.300 0.152 0.000 1.044 212 R CA -0.216 55.952 56.100 0.113 0.000 1.105 212 R CB 0.274 30.619 30.300 0.074 0.000 0.989 212 R HN 0.435 nan 8.270 nan 0.000 0.447 213 V N 3.317 123.376 119.914 0.242 0.000 2.380 213 V HA -0.201 3.923 4.120 0.007 0.000 0.251 213 V C 1.959 178.091 176.094 0.062 0.000 1.063 213 V CA 2.644 65.052 62.300 0.179 0.000 1.055 213 V CB -0.715 31.178 31.823 0.116 0.000 0.657 213 V HN 1.051 nan 8.190 nan 0.000 0.455 214 G N -0.934 107.912 108.800 0.077 0.000 2.422 214 G HA2 -0.247 3.718 3.960 0.007 0.000 0.218 214 G HA3 -0.247 3.718 3.960 0.007 0.000 0.218 214 G C 1.317 176.224 174.900 0.011 0.000 1.146 214 G CA 0.979 46.096 45.100 0.030 0.000 0.769 214 G HN 0.577 nan 8.290 nan 0.000 0.547 215 D N 0.389 120.805 120.400 0.027 0.000 2.162 215 D HA -0.003 4.641 4.640 0.007 0.000 0.203 215 D C 2.711 179.013 176.300 0.002 0.000 0.967 215 D CA 0.247 54.257 54.000 0.017 0.000 0.840 215 D CB -0.142 40.674 40.800 0.027 0.000 0.972 215 D HN 0.276 nan 8.370 nan 0.000 0.482 216 L N 0.524 121.758 121.223 0.019 0.000 2.042 216 L HA -0.207 4.137 4.340 0.007 0.000 0.210 216 L C 2.614 179.453 176.870 -0.052 0.000 1.076 216 L CA 0.933 55.776 54.840 0.006 0.000 0.749 216 L CB -0.467 41.633 42.059 0.069 0.000 0.893 216 L HN 0.120 nan 8.230 nan 0.000 0.432 217 C N -0.509 118.751 119.300 -0.067 0.000 2.432 217 C HA -0.078 4.386 4.460 0.007 0.000 0.282 217 C C 2.566 177.496 174.990 -0.100 0.000 1.388 217 C CA 0.329 59.280 59.018 -0.112 0.000 1.777 217 C CB -0.741 26.923 27.740 -0.127 0.000 1.882 217 C HN 0.468 nan 8.230 nan 0.000 0.520 218 E N 0.232 120.391 120.200 -0.069 0.000 2.318 218 E HA 0.108 4.462 4.350 0.007 0.000 0.193 218 E C 0.723 177.280 176.600 -0.073 0.000 0.998 218 E CA 0.174 56.540 56.400 -0.057 0.000 0.859 218 E CB -0.183 29.502 29.700 -0.024 0.000 0.812 218 E HN 0.693 nan 8.360 nan 0.000 0.492 219 M N 1.380 120.922 119.600 -0.096 0.000 2.261 219 M HA -0.029 4.455 4.480 0.007 0.000 0.350 219 M C 0.417 176.581 176.300 -0.227 0.000 1.343 219 M CA 1.187 56.402 55.300 -0.141 0.000 1.003 219 M CB 0.316 32.816 32.600 -0.167 0.000 1.848 219 M HN -0.324 nan 8.290 nan 0.000 0.456 220 K N 1.593 121.865 120.400 -0.212 0.000 2.395 220 K HA 0.244 4.568 4.320 0.007 0.000 0.247 220 K C -0.146 176.309 176.600 -0.242 0.000 0.973 220 K CA -0.694 55.450 56.287 -0.239 0.000 0.828 220 K CB 1.637 34.095 32.500 -0.071 0.000 1.272 220 K HN 0.686 nan 8.250 nan 0.000 0.439 221 W N 0.604 121.913 121.300 0.016 0.000 2.374 221 W HA -0.195 4.467 4.660 0.004 0.000 0.288 221 W C 2.109 178.638 176.519 0.017 0.000 1.218 221 W CA 1.220 58.575 57.345 0.018 0.000 1.245 221 W CB -0.072 29.396 29.460 0.014 0.000 1.126 221 W HN 0.598 nan 8.180 nan 0.000 0.545 222 S N -0.707 115.111 115.700 0.197 0.000 2.547 222 S HA -0.133 4.341 4.470 0.007 0.000 0.235 222 S C 1.011 175.650 174.600 0.065 0.000 0.980 222 S CA 1.189 59.457 58.200 0.113 0.000 0.941 222 S CB -0.341 62.903 63.200 0.074 0.000 0.763 222 S HN 0.181 nan 8.310 nan 0.000 0.532 223 D N 1.287 121.722 120.400 0.058 0.000 2.347 223 D HA 0.235 4.879 4.640 0.007 0.000 0.213 223 D C 0.286 176.660 176.300 0.125 0.000 0.985 223 D CA 0.306 54.335 54.000 0.048 0.000 0.879 223 D CB 0.027 40.837 40.800 0.017 0.000 0.919 223 D HN 0.479 nan 8.370 nan 0.000 0.526 224 I N 1.299 121.953 120.570 0.141 0.000 2.315 224 I HA 0.168 4.342 4.170 0.007 0.000 0.291 224 I C -0.498 175.725 176.117 0.177 0.000 1.006 224 I CA -0.435 60.970 61.300 0.175 0.000 1.265 224 I CB 1.671 39.788 38.000 0.195 0.000 1.387 224 I HN -0.393 nan 8.210 nan 0.000 0.475 225 V N 5.151 125.206 119.914 0.236 0.000 2.569 225 V HA 0.238 4.362 4.120 0.007 0.000 0.301 225 V C -0.490 175.742 176.094 0.229 0.000 1.044 225 V CA -0.735 61.676 62.300 0.185 0.000 0.874 225 V CB 1.675 33.557 31.823 0.099 0.000 1.002 225 V HN 0.794 nan 8.190 nan 0.000 0.424 226 D N 4.124 124.617 120.400 0.156 0.000 2.697 226 D HA -0.187 4.457 4.640 0.007 0.000 0.235 226 D C 1.294 177.722 176.300 0.213 0.000 1.167 226 D CA 1.722 55.818 54.000 0.161 0.000 0.656 226 D CB -0.904 39.986 40.800 0.151 0.000 1.025 226 D HN 1.543 nan 8.370 nan 0.000 0.419 227 G N -0.850 108.027 108.800 0.129 0.000 2.155 227 G HA2 -0.349 3.615 3.960 0.007 0.000 0.257 227 G HA3 -0.349 3.615 3.960 0.007 0.000 0.257 227 G C -0.132 174.678 174.900 -0.150 0.000 0.983 227 G CA 0.525 45.632 45.100 0.012 0.000 0.676 227 G HN 0.491 nan 8.290 nan 0.000 0.528 228 Y N -1.530 118.745 120.300 -0.042 0.000 2.406 228 Y HA 0.616 5.170 4.550 0.006 0.000 0.340 228 Y C -0.034 175.726 175.900 -0.232 0.000 0.975 228 Y CA -1.183 56.792 58.100 -0.207 0.000 1.056 228 Y CB 1.952 40.174 38.460 -0.397 0.000 1.210 228 Y HN 0.190 nan 8.280 nan 0.000 0.448 229 L N 4.911 126.048 121.223 -0.143 0.000 2.262 229 L HA 0.477 4.821 4.340 0.007 0.000 0.288 229 L C -1.636 175.097 176.870 -0.228 0.000 1.035 229 L CA -0.686 54.096 54.840 -0.096 0.000 0.820 229 L CB -0.294 41.727 42.059 -0.064 0.000 1.204 229 L HN 0.433 nan 8.230 nan 0.000 0.424 230 Y N 4.363 124.558 120.300 -0.175 0.000 2.336 230 Y HA 0.509 5.062 4.550 0.006 0.000 0.335 230 Y C 0.088 175.927 175.900 -0.103 0.000 1.046 230 Y CA -0.248 57.630 58.100 -0.369 0.000 1.198 230 Y CB 1.226 39.132 38.460 -0.924 0.000 1.182 230 Y HN 0.311 nan 8.280 nan 0.000 0.502 231 V N 3.811 123.885 119.914 0.267 0.000 2.483 231 V HA 0.257 4.382 4.120 0.007 0.000 0.297 231 V C -0.544 175.822 176.094 0.453 0.000 1.027 231 V CA -1.202 61.276 62.300 0.297 0.000 0.855 231 V CB 1.747 33.643 31.823 0.121 0.000 0.995 231 V HN 0.719 nan 8.190 nan 0.000 0.424 232 E N 4.143 124.550 120.200 0.346 0.000 2.073 232 E HA 0.345 4.699 4.350 0.007 0.000 0.269 232 E C -0.433 176.209 176.600 0.071 0.000 0.917 232 E CA -0.577 55.907 56.400 0.140 0.000 0.757 232 E CB 0.924 30.661 29.700 0.062 0.000 1.111 232 E HN 0.694 nan 8.360 nan 0.000 0.410 233 Q N 2.614 122.433 119.800 0.032 0.000 2.255 233 Q HA 0.026 4.370 4.340 0.007 0.000 0.280 233 Q C 0.856 176.859 176.000 0.005 0.000 1.068 233 Q CA -0.003 55.810 55.803 0.016 0.000 0.911 233 Q CB 1.022 29.762 28.738 0.002 0.000 1.157 233 Q HN 0.587 nan 8.270 nan 0.000 0.380 234 S N 2.834 118.540 115.700 0.010 0.000 2.370 234 S HA -0.208 4.266 4.470 0.007 0.000 0.226 234 S C 1.620 176.218 174.600 -0.003 0.000 1.033 234 S CA 1.459 59.661 58.200 0.004 0.000 1.011 234 S CB -0.004 63.199 63.200 0.006 0.000 0.852 234 S HN 0.591 nan 8.310 nan 0.000 0.457 235 K N 0.670 121.070 120.400 -0.001 0.000 2.062 235 K HA -0.079 4.245 4.320 0.007 0.000 0.205 235 K C 2.084 178.680 176.600 -0.006 0.000 1.051 235 K CA 1.660 57.945 56.287 -0.004 0.000 0.941 235 K CB -0.136 32.363 32.500 -0.002 0.000 0.719 235 K HN 0.552 nan 8.250 nan 0.000 0.440 236 T N -4.478 110.073 114.554 -0.005 0.000 2.990 236 T HA 0.241 4.595 4.350 0.007 0.000 0.250 236 T C 1.353 176.038 174.700 -0.025 0.000 1.041 236 T CA 0.536 62.631 62.100 -0.008 0.000 1.010 236 T CB 0.654 69.527 68.868 0.008 0.000 1.003 236 T HN 0.357 nan 8.240 nan 0.000 0.499 237 G N 1.141 109.920 108.800 -0.034 0.000 2.205 237 G HA2 -0.253 3.711 3.960 0.007 0.000 0.261 237 G HA3 -0.253 3.711 3.960 0.007 0.000 0.261 237 G C 0.156 175.001 174.900 -0.092 0.000 0.980 237 G CA -0.007 45.055 45.100 -0.063 0.000 0.632 237 G HN 0.722 nan 8.290 nan 0.000 0.533 238 V N 1.652 121.529 119.914 -0.063 0.000 2.493 238 V HA 0.225 4.350 4.120 0.007 0.000 0.292 238 V C 0.801 176.840 176.094 -0.092 0.000 1.016 238 V CA 0.757 63.016 62.300 -0.069 0.000 1.097 238 V CB 0.964 32.769 31.823 -0.030 0.000 0.947 238 V HN 0.336 nan 8.190 nan 0.000 0.479 239 K N 6.945 127.243 120.400 -0.171 0.000 2.293 239 K HA 0.629 4.953 4.320 0.007 0.000 0.267 239 K C -0.492 176.164 176.600 0.094 0.000 1.010 239 K CA -0.297 55.835 56.287 -0.257 0.000 0.875 239 K CB 1.329 33.241 32.500 -0.981 0.000 1.106 239 K HN 0.711 nan 8.250 nan 0.000 0.450 240 I N -1.302 119.466 120.570 0.329 0.000 2.828 240 I HA 0.726 4.900 4.170 0.007 0.000 0.302 240 I C -0.900 175.345 176.117 0.214 0.000 1.101 240 I CA -1.276 60.153 61.300 0.216 0.000 1.031 240 I CB 2.311 40.288 38.000 -0.038 0.000 1.231 240 I HN 0.428 nan 8.210 nan 0.000 0.427 241 A N 6.386 129.210 122.820 0.007 0.000 2.293 241 A HA 0.719 5.043 4.320 0.007 0.000 0.312 241 A C -0.526 177.022 177.584 -0.060 0.000 1.309 241 A CA -0.502 51.363 52.037 -0.286 0.000 0.839 241 A CB 0.252 18.906 19.000 -0.576 0.000 1.155 241 A HN 0.685 nan 8.150 nan 0.000 0.501 242 I N 4.930 125.430 120.570 -0.116 0.000 2.352 242 I HA 0.251 4.425 4.170 0.007 0.000 0.290 242 I C -1.934 174.055 176.117 -0.214 0.000 1.036 242 I CA -2.004 59.227 61.300 -0.115 0.000 1.336 242 I CB 1.576 39.506 38.000 -0.118 0.000 1.407 242 I HN 0.440 nan 8.210 nan 0.000 0.497 243 P HA 0.023 nan 4.420 nan 0.000 0.271 243 P C 0.746 177.862 177.300 -0.307 0.000 1.226 243 P CA -0.149 62.554 63.100 -0.661 0.000 0.765 243 P CB 0.744 32.139 31.700 -0.507 0.000 0.835 244 T N -0.292 114.094 114.554 -0.279 0.000 3.163 244 T HA 0.019 4.373 4.350 0.007 0.000 0.260 244 T C 1.463 176.134 174.700 -0.048 0.000 1.156 244 T CA 0.748 62.786 62.100 -0.104 0.000 1.072 244 T CB -0.483 68.355 68.868 -0.051 0.000 0.937 244 T HN 0.367 nan 8.240 nan 0.000 0.528 245 A N 0.644 123.419 122.820 -0.076 0.000 2.251 245 A HA 0.476 4.800 4.320 0.007 0.000 0.209 245 A C 1.010 178.649 177.584 0.092 0.000 1.187 245 A CA -0.335 51.704 52.037 0.002 0.000 0.823 245 A CB -0.383 18.605 19.000 -0.020 0.000 0.846 245 A HN 0.573 nan 8.150 nan 0.000 0.486 246 L N 0.704 121.965 121.223 0.063 0.000 2.482 246 L HA 0.262 4.606 4.340 0.007 0.000 0.273 246 L C 0.356 177.349 176.870 0.206 0.000 1.228 246 L CA 0.199 55.102 54.840 0.104 0.000 0.827 246 L CB 0.286 42.411 42.059 0.110 0.000 1.099 246 L HN 0.766 nan 8.230 nan 0.000 0.494 247 H N 0.117 119.248 119.070 0.101 0.000 3.079 247 H HA 0.503 5.063 4.556 0.007 0.000 0.356 247 H C -1.324 173.998 175.328 -0.010 0.000 1.221 247 H CA -1.050 55.023 56.048 0.041 0.000 1.185 247 H CB 1.049 30.811 29.762 -0.001 0.000 1.882 247 H HN 0.219 nan 8.280 nan 0.000 0.543 248 I N 2.862 123.415 120.570 -0.028 0.000 2.330 248 I HA 0.092 4.267 4.170 0.007 0.000 0.289 248 I C 0.024 176.078 176.117 -0.104 0.000 1.001 248 I CA -0.306 60.849 61.300 -0.242 0.000 1.193 248 I CB 1.441 39.234 38.000 -0.344 0.000 1.345 248 I HN 0.850 nan 8.210 nan 0.000 0.461 249 D N 5.201 125.547 120.400 -0.089 0.000 2.097 249 D HA -0.109 4.535 4.640 0.007 0.000 0.197 249 D C 2.052 178.306 176.300 -0.077 0.000 0.984 249 D CA 1.304 55.287 54.000 -0.027 0.000 0.826 249 D CB 0.256 41.048 40.800 -0.014 0.000 0.973 249 D HN 0.645 nan 8.370 nan 0.000 0.460 250 A N 0.491 123.238 122.820 -0.122 0.000 1.986 250 A HA -0.139 4.185 4.320 0.007 0.000 0.220 250 A C 2.139 179.644 177.584 -0.132 0.000 1.171 250 A CA 1.167 53.132 52.037 -0.120 0.000 0.640 250 A CB -0.548 18.367 19.000 -0.140 0.000 0.811 250 A HN 0.273 nan 8.150 nan 0.000 0.451 251 L N -1.658 119.458 121.223 -0.178 0.000 2.693 251 L HA 0.283 4.628 4.340 0.007 0.000 0.235 251 L C 1.296 178.085 176.870 -0.136 0.000 1.127 251 L CA 0.253 54.975 54.840 -0.198 0.000 0.914 251 L CB 0.023 41.852 42.059 -0.382 0.000 1.193 251 L HN 0.520 nan 8.230 nan 0.000 0.502 252 G N 2.048 110.792 108.800 -0.094 0.000 2.338 252 G HA2 -0.283 3.681 3.960 0.007 0.000 0.296 252 G HA3 -0.283 3.681 3.960 0.007 0.000 0.296 252 G C -0.130 174.743 174.900 -0.044 0.000 1.040 252 G CA 0.108 45.174 45.100 -0.057 0.000 1.004 252 G HN 0.336 nan 8.290 nan 0.000 0.509 253 I N 0.598 121.148 120.570 -0.034 0.000 2.362 253 I HA 0.468 4.642 4.170 0.007 0.000 0.289 253 I C 0.468 176.619 176.117 0.057 0.000 0.994 253 I CA -0.614 60.688 61.300 0.003 0.000 1.158 253 I CB 2.052 40.043 38.000 -0.014 0.000 1.315 253 I HN 0.198 nan 8.210 nan 0.000 0.451 254 S N 6.518 122.255 115.700 0.061 0.000 2.433 254 S HA 0.306 4.780 4.470 0.007 0.000 0.310 254 S C 0.879 175.533 174.600 0.090 0.000 1.097 254 S CA -0.710 57.536 58.200 0.078 0.000 1.103 254 S CB 1.123 64.338 63.200 0.025 0.000 0.992 254 S HN 0.777 nan 8.310 nan 0.000 0.469 255 M N 4.496 124.160 119.600 0.107 0.000 2.108 255 M HA -0.072 4.412 4.480 0.007 0.000 0.261 255 M C 1.917 178.270 176.300 0.089 0.000 1.066 255 M CA 1.790 57.148 55.300 0.096 0.000 1.107 255 M CB -0.233 32.418 32.600 0.085 0.000 1.356 255 M HN 0.685 nan 8.290 nan 0.000 0.406 256 K N 0.637 121.080 120.400 0.072 0.000 2.057 256 K HA -0.176 4.148 4.320 0.007 0.000 0.207 256 K C 1.930 178.578 176.600 0.079 0.000 1.049 256 K CA 1.710 58.039 56.287 0.069 0.000 0.931 256 K CB -0.434 32.091 32.500 0.041 0.000 0.714 256 K HN 0.398 nan 8.250 nan 0.000 0.440 257 E N -0.381 119.859 120.200 0.067 0.000 2.077 257 E HA -0.144 4.210 4.350 0.007 0.000 0.193 257 E C 1.590 178.248 176.600 0.097 0.000 0.989 257 E CA 1.591 58.031 56.400 0.067 0.000 0.800 257 E CB -0.054 29.675 29.700 0.048 0.000 0.746 257 E HN 0.360 nan 8.360 nan 0.000 0.452 258 T N 1.620 116.242 114.554 0.113 0.000 2.777 258 T HA -0.085 4.269 4.350 0.007 0.000 0.266 258 T C 2.043 176.849 174.700 0.176 0.000 1.040 258 T CA 0.891 63.077 62.100 0.142 0.000 1.141 258 T CB -0.151 68.802 68.868 0.143 0.000 0.868 258 T HN 0.140 nan 8.240 nan 0.000 0.444 259 L N 0.849 122.184 121.223 0.187 0.000 2.083 259 L HA -0.123 4.221 4.340 0.007 0.000 0.209 259 L C 2.472 179.527 176.870 0.309 0.000 1.083 259 L CA 1.130 56.150 54.840 0.300 0.000 0.752 259 L CB -0.541 41.694 42.059 0.294 0.000 0.899 259 L HN 0.169 nan 8.230 nan 0.000 0.433 260 D N 0.168 120.667 120.400 0.166 0.000 2.117 260 D HA -0.167 4.477 4.640 0.007 0.000 0.197 260 D C 2.200 178.555 176.300 0.092 0.000 0.987 260 D CA 1.161 55.212 54.000 0.085 0.000 0.829 260 D CB -0.019 40.811 40.800 0.051 0.000 0.961 260 D HN 0.269 nan 8.370 nan 0.000 0.460 261 K N 0.012 120.487 120.400 0.124 0.000 2.057 261 K HA -0.058 4.266 4.320 0.007 0.000 0.206 261 K C 2.341 179.039 176.600 0.164 0.000 1.050 261 K CA 0.702 57.062 56.287 0.123 0.000 0.935 261 K CB -0.168 32.408 32.500 0.126 0.000 0.715 261 K HN 0.163 nan 8.250 nan 0.000 0.439 262 C N 0.981 120.428 119.300 0.244 0.000 2.429 262 C HA -0.085 4.379 4.460 0.007 0.000 0.277 262 C C 2.601 177.821 174.990 0.383 0.000 1.262 262 C CA 0.695 59.911 59.018 0.330 0.000 1.733 262 C CB -0.452 27.523 27.740 0.391 0.000 2.010 262 C HN 0.422 nan 8.230 nan 0.000 0.483 263 K N 1.345 121.915 120.400 0.283 0.000 2.026 263 K HA -0.125 4.199 4.320 0.007 0.000 0.208 263 K C 1.852 178.421 176.600 -0.051 0.000 1.048 263 K CA 1.706 57.932 56.287 -0.102 0.000 0.929 263 K CB -0.287 31.927 32.500 -0.475 0.000 0.713 263 K HN 0.576 nan 8.250 nan 0.000 0.439 264 E N -0.411 119.785 120.200 -0.007 0.000 2.076 264 E HA -0.062 4.292 4.350 0.007 0.000 0.190 264 E C 2.087 178.707 176.600 0.033 0.000 0.979 264 E CA 1.300 57.699 56.400 -0.002 0.000 0.807 264 E CB -0.045 29.657 29.700 0.002 0.000 0.761 264 E HN 0.288 nan 8.360 nan 0.000 0.454 265 I N 0.749 121.360 120.570 0.069 0.000 2.277 265 I HA -0.181 3.993 4.170 0.007 0.000 0.243 265 I C 2.229 178.403 176.117 0.095 0.000 1.094 265 I CA 0.900 62.245 61.300 0.076 0.000 1.393 265 I CB -0.089 37.962 38.000 0.085 0.000 1.078 265 I HN 0.065 nan 8.210 nan 0.000 0.417 266 L N 0.310 121.614 121.223 0.136 0.000 2.145 266 L HA 0.213 4.557 4.340 0.007 0.000 0.201 266 L C 1.605 178.557 176.870 0.135 0.000 1.075 266 L CA 0.712 55.643 54.840 0.151 0.000 0.773 266 L CB -0.923 41.251 42.059 0.192 0.000 0.936 266 L HN 0.433 nan 8.230 nan 0.000 0.451 267 G N 0.860 109.752 108.800 0.153 0.000 2.356 267 G HA2 -0.200 3.765 3.960 0.007 0.000 0.296 267 G HA3 -0.200 3.765 3.960 0.007 0.000 0.296 267 G C 0.393 175.380 174.900 0.146 0.000 1.022 267 G CA 0.222 45.387 45.100 0.108 0.000 0.961 267 G HN 0.547 nan 8.290 nan 0.000 0.510 268 G N -2.250 106.701 108.800 0.252 0.000 2.613 268 G HA2 0.797 4.761 3.960 0.007 0.000 0.303 268 G HA3 0.797 4.761 3.960 0.007 0.000 0.303 268 G C 0.665 175.750 174.900 0.308 0.000 1.312 268 G CA 0.782 46.002 45.100 0.200 0.000 1.036 268 G HN 0.961 nan 8.290 nan 0.000 0.513 269 E N -1.200 119.113 120.200 0.187 0.000 2.152 269 E HA 0.097 4.451 4.350 0.007 0.000 0.192 269 E C 1.591 178.259 176.600 0.114 0.000 0.983 269 E CA 1.317 57.840 56.400 0.205 0.000 0.818 269 E CB -0.829 28.929 29.700 0.097 0.000 0.758 269 E HN 0.821 nan 8.360 nan 0.000 0.467 270 T N -2.037 112.515 114.554 -0.002 0.000 2.882 270 T HA 0.560 4.914 4.350 0.007 0.000 0.287 270 T C 1.279 175.801 174.700 -0.297 0.000 0.992 270 T CA -0.348 61.651 62.100 -0.168 0.000 1.076 270 T CB 1.485 70.275 68.868 -0.130 0.000 0.961 270 T HN 0.179 nan 8.240 nan 0.000 0.490 271 I N 0.765 120.953 120.570 -0.636 0.000 2.163 271 I HA -0.085 4.089 4.170 0.007 0.000 0.243 271 I C 0.820 176.806 176.117 -0.218 0.000 1.085 271 I CA 1.241 62.049 61.300 -0.820 0.000 1.347 271 I CB -0.118 37.350 38.000 -0.887 0.000 1.044 271 I HN 0.539 nan 8.210 nan 0.000 0.408 272 I N 1.251 121.719 120.570 -0.170 0.000 2.331 272 I HA 0.430 4.604 4.170 0.007 0.000 0.292 272 I C 0.184 176.225 176.117 -0.127 0.000 0.998 272 I CA -0.022 61.231 61.300 -0.079 0.000 1.267 272 I CB 0.798 38.746 38.000 -0.087 0.000 1.386 272 I HN 0.018 nan 8.210 nan 0.000 0.476 273 A N 4.827 127.588 122.820 -0.099 0.000 2.587 273 A HA 0.707 5.031 4.320 0.007 0.000 0.293 273 A C -0.103 177.341 177.584 -0.234 0.000 1.087 273 A CA -0.477 51.466 52.037 -0.157 0.000 0.692 273 A CB 1.474 20.458 19.000 -0.026 0.000 1.291 273 A HN 0.681 nan 8.150 nan 0.000 0.407 274 S N -0.186 115.344 115.700 -0.284 0.000 2.626 274 S HA 0.285 4.759 4.470 0.007 0.000 0.257 274 S C 1.019 175.650 174.600 0.053 0.000 1.288 274 S CA 0.750 58.816 58.200 -0.224 0.000 0.980 274 S CB 0.184 63.275 63.200 -0.182 0.000 0.975 274 S HN 0.822 nan 8.310 nan 0.000 0.577 275 T N 1.079 115.726 114.554 0.154 0.000 2.881 275 T HA -0.050 4.304 4.350 0.007 0.000 0.270 275 T C 1.305 176.045 174.700 0.066 0.000 1.068 275 T CA 1.220 63.395 62.100 0.125 0.000 1.131 275 T CB -0.335 68.598 68.868 0.109 0.000 0.871 275 T HN 0.592 nan 8.240 nan 0.000 0.479 276 R N 0.725 121.250 120.500 0.041 0.000 2.480 276 R HA 0.339 4.683 4.340 0.007 0.000 0.277 276 R C 0.286 176.595 176.300 0.015 0.000 1.008 276 R CA -0.202 55.913 56.100 0.024 0.000 1.090 276 R CB 0.107 30.418 30.300 0.017 0.000 1.234 276 R HN 0.280 nan 8.270 nan 0.000 0.549 277 R N 0.451 120.962 120.500 0.019 0.000 3.875 277 R HA -0.191 4.153 4.340 0.007 0.000 0.321 277 R C -0.771 175.525 176.300 -0.007 0.000 1.196 277 R CA 1.080 57.192 56.100 0.019 0.000 0.868 277 R CB -1.660 28.662 30.300 0.036 0.000 1.333 277 R HN 0.454 nan 8.270 nan 0.000 0.522 278 E N 1.188 121.363 120.200 -0.040 0.000 2.250 278 E HA 0.302 4.657 4.350 0.007 0.000 0.269 278 E C -2.140 174.393 176.600 -0.112 0.000 1.018 278 E CA -2.136 54.227 56.400 -0.060 0.000 0.873 278 E CB 0.895 30.562 29.700 -0.056 0.000 1.134 278 E HN -0.065 nan 8.360 nan 0.000 0.403 279 P HA -0.001 nan 4.420 nan 0.000 0.269 279 P C -0.740 176.438 177.300 -0.205 0.000 1.215 279 P CA 0.317 63.332 63.100 -0.142 0.000 0.780 279 P CB 0.650 32.289 31.700 -0.100 0.000 0.898 280 L N 1.332 122.388 121.223 -0.278 0.000 2.352 280 L HA 0.422 4.766 4.340 0.007 0.000 0.269 280 L C 1.134 177.853 176.870 -0.251 0.000 1.034 280 L CA -0.580 54.041 54.840 -0.366 0.000 0.806 280 L CB 1.507 43.192 42.059 -0.623 0.000 1.244 280 L HN 0.456 nan 8.230 nan 0.000 0.447 281 S N -0.641 114.929 115.700 -0.217 0.000 2.681 281 S HA 0.339 4.813 4.470 0.007 0.000 0.299 281 S C 0.717 175.226 174.600 -0.151 0.000 1.113 281 S CA -0.640 57.476 58.200 -0.141 0.000 1.013 281 S CB 1.746 64.894 63.200 -0.087 0.000 1.076 281 S HN 0.528 nan 8.310 nan 0.000 0.534 282 S N 1.208 116.846 115.700 -0.104 0.000 2.368 282 S HA -0.012 4.462 4.470 0.007 0.000 0.225 282 S C 2.054 176.595 174.600 -0.098 0.000 1.030 282 S CA 1.428 59.564 58.200 -0.106 0.000 0.999 282 S CB -1.130 62.060 63.200 -0.017 0.000 0.844 282 S HN 0.958 nan 8.310 nan 0.000 0.459 283 G N 1.336 110.109 108.800 -0.045 0.000 2.418 283 G HA2 -0.195 3.769 3.960 0.007 0.000 0.217 283 G HA3 -0.195 3.769 3.960 0.007 0.000 0.217 283 G C 1.461 176.369 174.900 0.013 0.000 1.158 283 G CA 1.505 46.598 45.100 -0.011 0.000 0.771 283 G HN 0.492 nan 8.290 nan 0.000 0.545 284 T N 0.820 115.382 114.554 0.012 0.000 2.737 284 T HA -0.094 4.260 4.350 0.007 0.000 0.265 284 T C 2.574 177.423 174.700 0.247 0.000 1.038 284 T CA 1.214 63.393 62.100 0.132 0.000 1.144 284 T CB -0.281 68.611 68.868 0.040 0.000 0.866 284 T HN 0.059 nan 8.240 nan 0.000 0.434 285 V N 1.665 121.577 119.914 -0.004 0.000 2.287 285 V HA -0.184 3.940 4.120 0.007 0.000 0.248 285 V C 2.720 178.811 176.094 -0.004 0.000 1.053 285 V CA 1.934 64.227 62.300 -0.012 0.000 1.027 285 V CB -0.868 30.675 31.823 -0.467 0.000 0.646 285 V HN 0.439 nan 8.190 nan 0.000 0.447 286 S N -0.673 114.959 115.700 -0.113 0.000 2.382 286 S HA -0.227 4.247 4.470 0.007 0.000 0.228 286 S C 2.091 176.783 174.600 0.152 0.000 1.027 286 S CA 1.760 59.956 58.200 -0.006 0.000 0.991 286 S CB -0.386 62.757 63.200 -0.095 0.000 0.823 286 S HN 0.553 nan 8.310 nan 0.000 0.469 287 R N -0.173 120.401 120.500 0.122 0.000 2.075 287 R HA -0.099 4.245 4.340 0.007 0.000 0.232 287 R C 1.892 178.213 176.300 0.035 0.000 1.126 287 R CA 1.402 57.537 56.100 0.059 0.000 0.963 287 R CB -0.335 29.963 30.300 -0.002 0.000 0.858 287 R HN 0.414 nan 8.270 nan 0.000 0.435 288 Y N -0.704 119.688 120.300 0.154 0.000 2.314 288 Y HA -0.171 4.382 4.550 0.005 0.000 0.293 288 Y C 1.903 177.851 175.900 0.080 0.000 1.129 288 Y CA 1.433 59.586 58.100 0.088 0.000 1.201 288 Y CB -0.273 38.215 38.460 0.046 0.000 0.999 288 Y HN 0.122 nan 8.280 nan 0.000 0.541 289 F N 0.023 120.088 119.950 0.191 0.000 2.171 289 F HA -0.274 4.256 4.527 0.006 0.000 0.300 289 F C 2.475 178.328 175.800 0.089 0.000 1.090 289 F CA 1.392 59.498 58.000 0.177 0.000 1.293 289 F CB -0.298 38.916 39.000 0.357 0.000 1.013 289 F HN 0.030 nan 8.300 nan 0.000 0.486 290 M N 0.739 120.444 119.600 0.176 0.000 2.159 290 M HA -0.188 4.296 4.480 0.007 0.000 0.263 290 M C 2.086 178.341 176.300 -0.074 0.000 1.063 290 M CA 1.795 57.120 55.300 0.041 0.000 1.110 290 M CB -0.693 31.957 32.600 0.082 0.000 1.374 290 M HN 0.209 nan 8.290 nan 0.000 0.411 291 R N -0.114 120.337 120.500 -0.082 0.000 2.075 291 R HA -0.019 4.325 4.340 0.007 0.000 0.232 291 R C 2.362 178.590 176.300 -0.120 0.000 1.126 291 R CA 1.441 57.478 56.100 -0.105 0.000 0.963 291 R CB -0.575 29.641 30.300 -0.139 0.000 0.858 291 R HN 0.520 nan 8.270 nan 0.000 0.435 292 A N 1.292 124.016 122.820 -0.160 0.000 1.902 292 A HA -0.180 4.144 4.320 0.007 0.000 0.217 292 A C 2.139 179.580 177.584 -0.238 0.000 1.181 292 A CA 1.248 53.164 52.037 -0.203 0.000 0.623 292 A CB -0.472 18.376 19.000 -0.253 0.000 0.818 292 A HN 0.217 nan 8.150 nan 0.000 0.443 293 R N 0.021 120.317 120.500 -0.341 0.000 2.083 293 R HA -0.165 4.179 4.340 0.007 0.000 0.237 293 R C 2.068 178.330 176.300 -0.064 0.000 1.137 293 R CA 1.946 57.898 56.100 -0.248 0.000 0.951 293 R CB -0.258 29.866 30.300 -0.292 0.000 0.851 293 R HN 0.529 nan 8.270 nan 0.000 0.434 294 K N -0.226 120.138 120.400 -0.059 0.000 2.057 294 K HA -0.079 4.245 4.320 0.007 0.000 0.207 294 K C 2.047 178.630 176.600 -0.028 0.000 1.049 294 K CA 1.300 57.578 56.287 -0.016 0.000 0.931 294 K CB -0.128 32.358 32.500 -0.024 0.000 0.714 294 K HN 0.221 nan 8.250 nan 0.000 0.440 295 A N 1.491 124.277 122.820 -0.056 0.000 2.070 295 A HA -0.151 4.173 4.320 0.007 0.000 0.220 295 A C 2.103 179.658 177.584 -0.048 0.000 1.159 295 A CA 1.918 53.923 52.037 -0.054 0.000 0.656 295 A CB -0.532 18.427 19.000 -0.068 0.000 0.800 295 A HN 0.396 nan 8.150 nan 0.000 0.453 296 S N -1.726 113.945 115.700 -0.050 0.000 2.489 296 S HA 0.296 4.770 4.470 0.007 0.000 0.228 296 S C 1.586 176.166 174.600 -0.034 0.000 0.995 296 S CA 1.170 59.345 58.200 -0.040 0.000 0.934 296 S CB -0.552 62.626 63.200 -0.037 0.000 0.771 296 S HN 1.903 nan 8.310 nan 0.000 0.522 297 G N 0.918 109.702 108.800 -0.027 0.000 2.168 297 G HA2 -0.250 3.714 3.960 0.007 0.000 0.263 297 G HA3 -0.250 3.714 3.960 0.007 0.000 0.263 297 G C 0.014 174.872 174.900 -0.070 0.000 0.977 297 G CA 0.425 45.503 45.100 -0.035 0.000 0.659 297 G HN 0.565 nan 8.290 nan 0.000 0.533 298 L N 0.845 122.012 121.223 -0.094 0.000 2.467 298 L HA 0.460 4.804 4.340 0.007 0.000 0.270 298 L C 0.692 177.331 176.870 -0.385 0.000 1.205 298 L CA 0.083 54.752 54.840 -0.286 0.000 0.828 298 L CB 1.017 42.837 42.059 -0.399 0.000 1.101 298 L HN 0.180 nan 8.230 nan 0.000 0.479 299 S N 1.284 116.658 115.700 -0.544 0.000 2.503 299 S HA 0.741 5.216 4.470 0.007 0.000 0.301 299 S C -0.886 173.349 174.600 -0.610 0.000 1.087 299 S CA -0.503 57.479 58.200 -0.364 0.000 1.042 299 S CB 1.343 64.440 63.200 -0.171 0.000 1.043 299 S HN 0.248 nan 8.310 nan 0.000 0.489 300 F N 0.352 120.314 119.950 0.020 0.000 2.588 300 F HA 0.575 5.106 4.527 0.007 0.000 0.314 300 F C 0.534 176.349 175.800 0.025 0.000 1.069 300 F CA -0.953 57.063 58.000 0.028 0.000 0.931 300 F CB 0.945 39.968 39.000 0.038 0.000 1.260 300 F HN 0.586 nan 8.300 nan 0.000 0.465 301 E N 1.289 121.613 120.200 0.208 0.000 2.105 301 E HA 0.552 4.906 4.350 0.007 0.000 0.285 301 E C 0.467 177.144 176.600 0.129 0.000 1.055 301 E CA -0.102 56.373 56.400 0.126 0.000 0.843 301 E CB 0.230 29.983 29.700 0.089 0.000 1.067 301 E HN 1.423 nan 8.360 nan 0.000 0.398 302 G N 2.390 111.253 108.800 0.105 0.000 2.698 302 G HA2 -0.143 3.821 3.960 0.007 0.000 0.225 302 G HA3 -0.143 3.821 3.960 0.007 0.000 0.225 302 G C -0.495 174.457 174.900 0.085 0.000 1.345 302 G CA -0.399 44.749 45.100 0.080 0.000 0.871 302 G HN 0.781 nan 8.290 nan 0.000 0.540 303 D N 2.279 122.709 120.400 0.050 0.000 2.487 303 D HA 0.411 5.055 4.640 0.007 0.000 0.243 303 D C -1.695 174.586 176.300 -0.033 0.000 1.154 303 D CA -0.004 54.010 54.000 0.024 0.000 0.876 303 D CB 0.489 41.299 40.800 0.017 0.000 1.161 303 D HN 0.253 nan 8.370 nan 0.000 0.478 304 P HA 0.071 nan 4.420 nan 0.000 0.268 304 P C -2.398 174.689 177.300 -0.355 0.000 1.208 304 P CA -0.799 62.042 63.100 -0.431 0.000 0.777 304 P CB -0.021 31.493 31.700 -0.310 0.000 0.875 305 P HA 0.038 nan 4.420 nan 0.000 0.271 305 P C -0.268 177.038 177.300 0.010 0.000 1.216 305 P CA 0.131 63.125 63.100 -0.177 0.000 0.776 305 P CB 0.461 32.070 31.700 -0.152 0.000 0.881 306 T N -0.836 113.750 114.554 0.053 0.000 2.893 306 T HA 0.259 4.613 4.350 0.007 0.000 0.279 306 T C 0.962 175.559 174.700 -0.171 0.000 0.991 306 T CA -0.520 61.639 62.100 0.097 0.000 0.950 306 T CB 0.176 69.086 68.868 0.070 0.000 1.223 306 T HN 0.211 nan 8.240 nan 0.000 0.585 307 F N 0.806 120.417 119.950 -0.566 0.000 2.202 307 F HA -0.131 4.401 4.527 0.009 0.000 0.301 307 F C 2.500 178.004 175.800 -0.494 0.000 1.082 307 F CA 1.682 59.099 58.000 -0.972 0.000 1.313 307 F CB -0.393 38.214 39.000 -0.654 0.000 1.024 307 F HN 0.631 nan 8.300 nan 0.000 0.495 308 H N -0.146 118.912 119.070 -0.021 0.000 2.422 308 H HA -0.139 4.421 4.556 0.007 0.000 0.298 308 H C 1.913 177.181 175.328 -0.099 0.000 1.098 308 H CA 1.618 57.658 56.048 -0.013 0.000 1.315 308 H CB -0.435 29.342 29.762 0.025 0.000 1.382 308 H HN 0.300 nan 8.280 nan 0.000 0.523 309 E N 0.462 120.644 120.200 -0.030 0.000 2.409 309 E HA -0.037 4.317 4.350 0.007 0.000 0.198 309 E C 2.248 178.793 176.600 -0.092 0.000 1.024 309 E CA 0.008 56.384 56.400 -0.039 0.000 0.861 309 E CB -0.284 29.406 29.700 -0.017 0.000 0.788 309 E HN 0.421 nan 8.360 nan 0.000 0.521 310 L N -0.219 120.860 121.223 -0.239 0.000 2.275 310 L HA -0.087 4.257 4.340 0.007 0.000 0.215 310 L C 2.435 179.230 176.870 -0.124 0.000 1.119 310 L CA 0.843 55.543 54.840 -0.233 0.000 0.790 310 L CB -0.210 41.542 42.059 -0.512 0.000 0.919 310 L HN 0.072 nan 8.230 nan 0.000 0.443 311 R N -0.370 120.083 120.500 -0.078 0.000 2.073 311 R HA -0.109 4.235 4.340 0.007 0.000 0.229 311 R C 2.383 178.687 176.300 0.005 0.000 1.120 311 R CA 1.507 57.599 56.100 -0.014 0.000 0.967 311 R CB -0.012 30.299 30.300 0.019 0.000 0.862 311 R HN 0.145 nan 8.270 nan 0.000 0.436 312 S N 0.916 116.621 115.700 0.009 0.000 2.368 312 S HA -0.102 4.372 4.470 0.007 0.000 0.224 312 S C 1.654 176.265 174.600 0.018 0.000 1.029 312 S CA 0.925 59.140 58.200 0.026 0.000 0.988 312 S CB -0.246 62.973 63.200 0.030 0.000 0.838 312 S HN 0.275 nan 8.310 nan 0.000 0.462 313 L N 1.749 122.969 121.223 -0.004 0.000 2.042 313 L HA -0.055 4.289 4.340 0.007 0.000 0.210 313 L C 2.382 179.227 176.870 -0.042 0.000 1.076 313 L CA 1.968 56.794 54.840 -0.023 0.000 0.749 313 L CB -1.204 40.833 42.059 -0.036 0.000 0.893 313 L HN 0.277 nan 8.230 nan 0.000 0.432 314 S N -0.822 114.861 115.700 -0.028 0.000 2.359 314 S HA -0.227 4.247 4.470 0.007 0.000 0.224 314 S C 2.156 176.828 174.600 0.120 0.000 1.035 314 S CA 1.510 59.719 58.200 0.015 0.000 1.018 314 S CB -0.561 62.690 63.200 0.085 0.000 0.876 314 S HN 0.688 nan 8.310 nan 0.000 0.448 315 A N 1.667 124.554 122.820 0.111 0.000 1.877 315 A HA -0.090 4.234 4.320 0.007 0.000 0.216 315 A C 2.256 179.910 177.584 0.116 0.000 1.186 315 A CA 1.577 53.696 52.037 0.135 0.000 0.620 315 A CB -0.719 18.333 19.000 0.087 0.000 0.822 315 A HN 0.630 nan 8.150 nan 0.000 0.443 316 R N -0.670 119.866 120.500 0.060 0.000 2.105 316 R HA -0.060 4.284 4.340 0.007 0.000 0.239 316 R C 2.067 178.375 176.300 0.012 0.000 1.135 316 R CA 1.463 57.585 56.100 0.037 0.000 0.967 316 R CB -0.474 29.838 30.300 0.020 0.000 0.861 316 R HN 0.527 nan 8.270 nan 0.000 0.442 317 L N -1.161 120.040 121.223 -0.037 0.000 2.072 317 L HA -0.150 4.195 4.340 0.007 0.000 0.205 317 L C 2.037 178.843 176.870 -0.107 0.000 1.079 317 L CA 1.110 55.877 54.840 -0.122 0.000 0.752 317 L CB -0.410 41.500 42.059 -0.248 0.000 0.906 317 L HN 0.143 nan 8.230 nan 0.000 0.436 318 Y N 0.350 120.653 120.300 0.005 0.000 2.352 318 Y HA -0.225 4.329 4.550 0.006 0.000 0.292 318 Y C 2.616 178.542 175.900 0.043 0.000 1.136 318 Y CA 1.215 59.334 58.100 0.033 0.000 1.227 318 Y CB -0.271 38.297 38.460 0.181 0.000 0.991 318 Y HN 0.279 nan 8.280 nan 0.000 0.545 319 E N 0.454 120.770 120.200 0.194 0.000 2.028 319 E HA -0.206 4.148 4.350 0.007 0.000 0.191 319 E C 1.923 178.565 176.600 0.070 0.000 0.988 319 E CA 1.362 57.841 56.400 0.131 0.000 0.799 319 E CB 0.022 29.781 29.700 0.098 0.000 0.755 319 E HN 0.374 nan 8.360 nan 0.000 0.447 320 K N 0.277 120.698 120.400 0.034 0.000 2.026 320 K HA -0.204 4.120 4.320 0.007 0.000 0.208 320 K C 2.422 179.015 176.600 -0.011 0.000 1.048 320 K CA 1.570 57.860 56.287 0.005 0.000 0.929 320 K CB -0.214 32.278 32.500 -0.014 0.000 0.713 320 K HN 0.219 nan 8.250 nan 0.000 0.439 321 Q N 0.456 120.239 119.800 -0.028 0.000 2.119 321 Q HA -0.117 4.227 4.340 0.007 0.000 0.201 321 Q C 1.577 177.538 176.000 -0.065 0.000 0.972 321 Q CA 1.297 57.064 55.803 -0.059 0.000 0.847 321 Q CB 0.281 28.953 28.738 -0.111 0.000 0.903 321 Q HN 0.319 nan 8.270 nan 0.000 0.433 322 I N -1.994 118.551 120.570 -0.041 0.000 3.882 322 I HA 0.161 4.335 4.170 0.007 0.000 0.252 322 I C 0.199 176.317 176.117 0.002 0.000 1.087 322 I CA 0.229 61.475 61.300 -0.090 0.000 1.764 322 I CB 1.172 38.983 38.000 -0.313 0.000 1.620 322 I HN 0.060 nan 8.210 nan 0.000 0.437 323 S N -0.647 115.102 115.700 0.081 0.000 2.597 323 S HA 0.279 4.753 4.470 0.007 0.000 0.274 323 S C -0.177 174.513 174.600 0.151 0.000 1.132 323 S CA -0.076 58.186 58.200 0.103 0.000 0.835 323 S CB 0.788 64.044 63.200 0.093 0.000 1.092 323 S HN 0.358 nan 8.310 nan 0.000 0.457 324 D N 1.618 122.083 120.400 0.108 0.000 2.182 324 D HA -0.093 4.551 4.640 0.007 0.000 0.201 324 D C 1.651 178.017 176.300 0.110 0.000 0.986 324 D CA 1.626 55.689 54.000 0.105 0.000 0.847 324 D CB -0.565 40.278 40.800 0.073 0.000 0.942 324 D HN 0.497 nan 8.370 nan 0.000 0.467 325 K N -0.589 119.873 120.400 0.104 0.000 2.026 325 K HA -0.031 4.294 4.320 0.007 0.000 0.208 325 K C 1.979 178.645 176.600 0.110 0.000 1.048 325 K CA 0.832 57.169 56.287 0.083 0.000 0.929 325 K CB -0.918 31.618 32.500 0.060 0.000 0.713 325 K HN 0.564 nan 8.250 nan 0.000 0.439 326 F N 1.951 121.916 119.950 0.025 0.000 2.134 326 F HA -0.202 4.329 4.527 0.007 0.000 0.299 326 F C 2.224 178.012 175.800 -0.021 0.000 1.097 326 F CA 1.520 59.527 58.000 0.012 0.000 1.264 326 F CB -0.325 38.657 39.000 -0.028 0.000 1.001 326 F HN 0.043 nan 8.300 nan 0.000 0.479 327 A N 0.104 123.033 122.820 0.183 0.000 1.883 327 A HA -0.248 4.076 4.320 0.007 0.000 0.217 327 A C 2.145 179.699 177.584 -0.050 0.000 1.186 327 A CA 1.854 53.947 52.037 0.094 0.000 0.624 327 A CB -0.872 18.232 19.000 0.173 0.000 0.822 327 A HN 0.494 nan 8.150 nan 0.000 0.444 328 Q N -0.918 118.889 119.800 0.013 0.000 2.084 328 Q HA -0.192 4.152 4.340 0.007 0.000 0.202 328 Q C 1.991 177.974 176.000 -0.028 0.000 0.978 328 Q CA 1.854 57.675 55.803 0.029 0.000 0.844 328 Q CB -0.755 28.046 28.738 0.105 0.000 0.898 328 Q HN 0.946 nan 8.270 nan 0.000 0.426 329 H N -0.199 118.754 119.070 -0.195 0.000 2.353 329 H HA -0.122 4.438 4.556 0.007 0.000 0.300 329 H C 2.050 177.177 175.328 -0.336 0.000 1.090 329 H CA 1.115 57.016 56.048 -0.245 0.000 1.327 329 H CB 0.242 29.831 29.762 -0.288 0.000 1.383 329 H HN 0.136 nan 8.280 nan 0.000 0.508 330 L N 1.029 121.932 121.223 -0.533 0.000 2.056 330 L HA -0.126 4.218 4.340 0.007 0.000 0.207 330 L C 2.216 178.872 176.870 -0.356 0.000 1.078 330 L CA 1.198 55.699 54.840 -0.564 0.000 0.749 330 L CB -0.508 41.135 42.059 -0.693 0.000 0.901 330 L HN 0.293 nan 8.230 nan 0.000 0.433 331 L N -0.605 120.420 121.223 -0.330 0.000 2.362 331 L HA 0.030 4.374 4.340 0.007 0.000 0.219 331 L C 1.580 178.211 176.870 -0.399 0.000 1.134 331 L CA 0.875 55.490 54.840 -0.376 0.000 0.807 331 L CB -0.731 40.996 42.059 -0.554 0.000 0.927 331 L HN 0.630 nan 8.230 nan 0.000 0.447 332 G N -1.109 107.508 108.800 -0.305 0.000 2.148 332 G HA2 -0.257 3.707 3.960 0.007 0.000 0.203 332 G HA3 -0.257 3.707 3.960 0.007 0.000 0.203 332 G C 0.419 175.312 174.900 -0.012 0.000 0.993 332 G CA 0.097 45.106 45.100 -0.152 0.000 0.661 332 G HN 0.555 nan 8.290 nan 0.000 0.518 333 H N -0.357 118.703 119.070 -0.017 0.000 2.539 333 H HA 0.297 4.857 4.556 0.007 0.000 0.269 333 H C 1.888 177.224 175.328 0.013 0.000 0.980 333 H CA 0.480 56.526 56.048 -0.004 0.000 1.152 333 H CB 0.378 30.137 29.762 -0.005 0.000 1.407 333 H HN 0.259 nan 8.280 nan 0.000 0.564 334 K N -0.947 119.540 120.400 0.145 0.000 8.125 334 K HA -0.241 4.083 4.320 0.007 0.000 0.489 334 K C 0.250 176.895 176.600 0.074 0.000 0.360 334 K CA 1.738 58.108 56.287 0.139 0.000 1.963 334 K CB -1.285 31.259 32.500 0.073 0.000 0.652 334 K HN 0.494 nan 8.250 nan 0.000 0.914 351 D N 3.353 123.901 120.400 0.246 0.000 2.443 351 D HA 0.161 4.805 4.640 0.007 0.000 0.221 351 D C -0.242 176.129 176.300 0.118 0.000 1.097 351 D CA -0.420 53.676 54.000 0.160 0.000 0.865 351 D CB 0.769 41.646 40.800 0.128 0.000 1.034 351 D HN 0.258 nan 8.370 nan 0.000 0.511 352 K N 4.399 124.861 120.400 0.102 0.000 2.412 352 K HA 0.127 4.451 4.320 0.007 0.000 0.281 352 K C -0.168 176.493 176.600 0.101 0.000 1.027 352 K CA -0.358 55.955 56.287 0.043 0.000 0.989 352 K CB 0.490 32.975 32.500 -0.025 0.000 0.935 352 K HN 0.406 nan 8.250 nan 0.000 0.475 353 I N 4.211 124.809 120.570 0.047 0.000 2.331 353 I HA 0.228 4.402 4.170 0.007 0.000 0.292 353 I C 0.067 176.287 176.117 0.172 0.000 0.998 353 I CA -0.164 61.119 61.300 -0.028 0.000 1.267 353 I CB 1.203 39.046 38.000 -0.261 0.000 1.386 353 I HN 0.758 nan 8.210 nan 0.000 0.476 354 E N 5.751 126.094 120.200 0.239 0.000 2.359 354 E HA 0.812 5.166 4.350 0.007 0.000 0.266 354 E C -0.564 176.217 176.600 0.301 0.000 0.920 354 E CA -0.751 55.793 56.400 0.241 0.000 0.788 354 E CB 3.038 32.852 29.700 0.190 0.000 1.279 354 E HN 0.404 nan 8.360 nan 0.000 0.438 355 I N 0.000 120.674 120.570 0.173 0.000 2.984 355 I HA 0.000 4.174 4.170 0.007 0.000 0.288 355 I CA 0.000 61.334 61.300 0.057 0.000 1.566 355 I CB 0.000 38.030 38.000 0.051 0.000 1.214 355 I HN 0.000 nan 8.210 nan 0.000 0.494