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 2vzk_1_H DATA FIRST_RESID 182 DATA SEQUENCE LLTFFATDAR LDPAEQDRLF RRVMDRTFNA VSIDTDTSTS DTAVLFANGL DATA SEQUENCE AGEVDAGEFE EALHTAALAL VKDIASDGEG AAKLIEVQVT GARDDAQAKR DATA SEQUENCE VGKTVVNSPL VKTAVHGCDP NWGRVAMAIG KCSDDTDIDQ ERVTIRFGEV DATA SEQUENCE EVYPPXXXXX XXXXXXXXXX AEHLRGDEVV IGIDLAIADG AFTVYGCDLT DATA SEQUENCE EGYVRLNSE 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 182 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.800 176.870 -0.117 0.000 1.165 182 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 182 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 183 L N 3.266 124.394 121.223 -0.158 0.000 2.381 183 L HA 0.684 5.009 4.340 -0.025 0.000 0.274 183 L C -0.333 176.224 176.870 -0.522 0.000 0.988 183 L CA -0.335 54.313 54.840 -0.320 0.000 0.824 183 L CB 2.204 44.226 42.059 -0.062 0.000 1.263 183 L HN 0.527 nan 8.230 nan 0.000 0.410 184 T N 2.648 116.622 114.554 -0.967 0.000 2.993 184 T HA 0.726 5.061 4.350 -0.025 0.000 0.312 184 T C -1.533 172.482 174.700 -1.142 0.000 1.115 184 T CA -0.258 61.284 62.100 -0.930 0.000 1.027 184 T CB 0.822 69.131 68.868 -0.932 0.000 1.116 184 T HN 0.235 nan 8.240 nan 0.000 0.464 185 F N 3.702 123.468 119.950 -0.306 0.000 2.561 185 F HA 0.726 5.238 4.527 -0.024 0.000 0.313 185 F C -0.817 174.809 175.800 -0.290 0.000 1.126 185 F CA -1.038 56.895 58.000 -0.111 0.000 0.918 185 F CB 1.609 40.634 39.000 0.041 0.000 1.199 185 F HN 0.448 nan 8.300 nan 0.000 0.444 186 F N 1.728 121.873 119.950 0.325 0.000 2.508 186 F HA 0.810 5.322 4.527 -0.024 0.000 0.325 186 F C -0.064 175.936 175.800 0.333 0.000 1.090 186 F CA -0.968 57.198 58.000 0.278 0.000 0.945 186 F CB 2.114 41.265 39.000 0.252 0.000 1.156 186 F HN 0.559 nan 8.300 nan 0.000 0.463 187 A N 1.774 124.860 122.820 0.443 0.000 2.374 187 A HA 0.752 5.057 4.320 -0.025 0.000 0.305 187 A C -0.850 176.910 177.584 0.292 0.000 1.053 187 A CA -0.607 51.633 52.037 0.338 0.000 0.726 187 A CB 1.732 20.852 19.000 0.199 0.000 1.229 187 A HN 0.655 nan 8.150 nan 0.000 0.431 188 T N 0.406 115.116 114.554 0.261 0.000 2.916 188 T HA 0.469 4.804 4.350 -0.025 0.000 0.305 188 T C -0.323 174.457 174.700 0.134 0.000 1.119 188 T CA -0.046 62.191 62.100 0.228 0.000 1.008 188 T CB 1.207 70.281 68.868 0.344 0.000 1.129 188 T HN 0.685 nan 8.240 nan 0.000 0.480 189 D N 1.994 122.457 120.400 0.105 0.000 2.340 189 D HA 0.276 4.901 4.640 -0.025 0.000 0.220 189 D C 0.959 177.280 176.300 0.035 0.000 1.039 189 D CA -0.202 53.833 54.000 0.059 0.000 0.866 189 D CB -0.344 40.487 40.800 0.051 0.000 0.913 189 D HN 0.626 nan 8.370 nan 0.000 0.523 190 A N 0.850 123.690 122.820 0.033 0.000 2.531 190 A HA 0.132 4.437 4.320 -0.025 0.000 0.236 190 A C 0.480 178.007 177.584 -0.094 0.000 1.062 190 A CA -0.256 51.757 52.037 -0.040 0.000 0.760 190 A CB 0.057 18.976 19.000 -0.135 0.000 0.995 190 A HN 0.277 nan 8.150 nan 0.000 0.501 191 R N 2.159 122.610 120.500 -0.082 0.000 2.265 191 R HA 0.629 4.955 4.340 -0.025 0.000 0.319 191 R C -1.388 174.834 176.300 -0.128 0.000 1.006 191 R CA -0.330 55.717 56.100 -0.088 0.000 0.880 191 R CB 0.341 30.613 30.300 -0.047 0.000 1.077 191 R HN 0.716 nan 8.270 nan 0.000 0.454 192 L N 2.541 123.673 121.223 -0.151 0.000 2.388 192 L HA 0.312 4.637 4.340 -0.025 0.000 0.264 192 L C -0.613 176.200 176.870 -0.095 0.000 0.998 192 L CA -1.209 53.536 54.840 -0.159 0.000 0.817 192 L CB 2.097 43.994 42.059 -0.270 0.000 1.338 192 L HN 0.655 nan 8.230 nan 0.000 0.414 193 D N 2.664 123.025 120.400 -0.066 0.000 2.434 193 D HA 0.054 4.680 4.640 -0.025 0.000 0.252 193 D C -1.669 174.604 176.300 -0.044 0.000 1.185 193 D CA -0.902 53.073 54.000 -0.042 0.000 0.886 193 D CB 1.233 42.019 40.800 -0.024 0.000 1.148 193 D HN 0.175 nan 8.370 nan 0.000 0.483 194 P HA -0.214 nan 4.420 nan 0.000 0.216 194 P C 0.866 178.153 177.300 -0.022 0.000 1.153 194 P CA 1.778 64.855 63.100 -0.037 0.000 0.858 194 P CB 0.066 31.749 31.700 -0.029 0.000 0.789 195 A N -0.229 122.584 122.820 -0.011 0.000 1.873 195 A HA -0.213 4.093 4.320 -0.025 0.000 0.215 195 A C 2.162 179.754 177.584 0.013 0.000 1.186 195 A CA 1.659 53.698 52.037 0.003 0.000 0.616 195 A CB -1.249 17.754 19.000 0.004 0.000 0.823 195 A HN 0.167 nan 8.150 nan 0.000 0.442 196 E N -0.604 119.601 120.200 0.008 0.000 2.118 196 E HA -0.267 4.068 4.350 -0.025 0.000 0.195 196 E C 2.239 178.861 176.600 0.036 0.000 0.992 196 E CA 1.383 57.796 56.400 0.021 0.000 0.804 196 E CB -0.175 29.533 29.700 0.013 0.000 0.741 196 E HN 0.792 nan 8.360 nan 0.000 0.458 197 Q N 0.781 120.586 119.800 0.008 0.000 2.061 197 Q HA -0.230 4.095 4.340 -0.025 0.000 0.204 197 Q C 1.385 177.431 176.000 0.077 0.000 0.984 197 Q CA 1.773 57.583 55.803 0.013 0.000 0.846 197 Q CB 0.087 28.784 28.738 -0.069 0.000 0.902 197 Q HN 0.215 nan 8.270 nan 0.000 0.421 198 D N -0.045 120.386 120.400 0.052 0.000 2.117 198 D HA -0.143 4.483 4.640 -0.025 0.000 0.197 198 D C 2.000 178.384 176.300 0.140 0.000 0.987 198 D CA 0.997 55.054 54.000 0.095 0.000 0.829 198 D CB -0.189 40.643 40.800 0.053 0.000 0.961 198 D HN 0.251 nan 8.370 nan 0.000 0.460 199 R N 0.530 121.087 120.500 0.094 0.000 2.073 199 R HA -0.067 4.258 4.340 -0.025 0.000 0.234 199 R C 2.469 178.828 176.300 0.099 0.000 1.134 199 R CA 0.815 56.964 56.100 0.082 0.000 0.952 199 R CB -0.363 29.971 30.300 0.056 0.000 0.850 199 R HN 0.275 nan 8.270 nan 0.000 0.433 200 L N -1.142 120.154 121.223 0.122 0.000 2.109 200 L HA -0.058 4.267 4.340 -0.025 0.000 0.207 200 L C 2.099 179.062 176.870 0.155 0.000 1.086 200 L CA 1.558 56.476 54.840 0.130 0.000 0.760 200 L CB -0.848 41.304 42.059 0.155 0.000 0.910 200 L HN 0.060 nan 8.230 nan 0.000 0.437 201 F N 1.893 121.873 119.950 0.050 0.000 2.095 201 F HA -0.164 4.350 4.527 -0.022 0.000 0.298 201 F C 2.779 178.598 175.800 0.031 0.000 1.104 201 F CA 1.731 59.747 58.000 0.027 0.000 1.232 201 F CB -0.268 38.742 39.000 0.017 0.000 0.987 201 F HN -0.004 nan 8.300 nan 0.000 0.475 202 R N -0.105 120.418 120.500 0.038 0.000 2.073 202 R HA -0.131 4.194 4.340 -0.025 0.000 0.234 202 R C 2.429 178.696 176.300 -0.054 0.000 1.134 202 R CA 1.710 57.784 56.100 -0.044 0.000 0.952 202 R CB -0.372 29.959 30.300 0.053 0.000 0.850 202 R HN 0.264 nan 8.270 nan 0.000 0.433 203 R N 0.020 120.519 120.500 -0.002 0.000 2.096 203 R HA -0.146 4.179 4.340 -0.025 0.000 0.240 203 R C 2.304 178.608 176.300 0.007 0.000 1.139 203 R CA 1.722 57.831 56.100 0.014 0.000 0.952 203 R CB -0.540 29.773 30.300 0.023 0.000 0.854 203 R HN 0.104 nan 8.270 nan 0.000 0.436 204 V N 1.060 120.957 119.914 -0.028 0.000 2.270 204 V HA -0.272 3.833 4.120 -0.025 0.000 0.245 204 V C 2.471 178.520 176.094 -0.075 0.000 1.043 204 V CA 1.538 63.830 62.300 -0.014 0.000 1.014 204 V CB -0.374 31.413 31.823 -0.060 0.000 0.645 204 V HN 0.261 nan 8.190 nan 0.000 0.447 205 M N -0.117 119.350 119.600 -0.222 0.000 2.088 205 M HA -0.246 4.220 4.480 -0.025 0.000 0.256 205 M C 2.006 178.307 176.300 0.002 0.000 1.071 205 M CA 1.904 57.115 55.300 -0.147 0.000 1.097 205 M CB -1.602 30.793 32.600 -0.342 0.000 1.315 205 M HN 0.354 nan 8.290 nan 0.000 0.406 206 D N -0.448 119.959 120.400 0.012 0.000 2.182 206 D HA -0.139 4.486 4.640 -0.025 0.000 0.201 206 D C 2.016 178.445 176.300 0.216 0.000 0.986 206 D CA 0.964 55.024 54.000 0.100 0.000 0.847 206 D CB -0.174 40.686 40.800 0.100 0.000 0.942 206 D HN 0.299 nan 8.370 nan 0.000 0.467 207 R N -0.144 120.453 120.500 0.162 0.000 2.317 207 R HA 0.085 4.410 4.340 -0.025 0.000 0.208 207 R C 1.465 177.818 176.300 0.088 0.000 0.914 207 R CA 0.528 56.717 56.100 0.147 0.000 1.060 207 R CB 0.491 30.845 30.300 0.090 0.000 1.015 207 R HN 0.378 nan 8.270 nan 0.000 0.498 208 T N -3.524 111.036 114.554 0.010 0.000 3.426 208 T HA 0.116 4.452 4.350 -0.025 0.000 0.195 208 T C 1.549 176.136 174.700 -0.190 0.000 0.963 208 T CA -0.218 61.769 62.100 -0.187 0.000 1.154 208 T CB -0.598 68.018 68.868 -0.421 0.000 1.377 208 T HN -0.082 nan 8.240 nan 0.000 0.342 209 F N 2.876 122.820 119.950 -0.009 0.000 2.216 209 F HA 0.221 4.735 4.527 -0.021 0.000 0.300 209 F C 2.004 177.817 175.800 0.022 0.000 1.085 209 F CA 0.739 58.740 58.000 0.001 0.000 1.326 209 F CB -0.633 38.358 39.000 -0.016 0.000 1.027 209 F HN 0.214 nan 8.300 nan 0.000 0.497 210 N N -0.130 118.672 118.700 0.171 0.000 2.434 210 N HA 0.137 4.863 4.740 -0.025 0.000 0.196 210 N C 0.882 176.457 175.510 0.108 0.000 1.183 210 N CA 0.610 53.727 53.050 0.112 0.000 0.849 210 N CB 0.146 38.681 38.487 0.079 0.000 0.992 210 N HN 0.186 nan 8.380 nan 0.000 0.460 211 A N -0.578 122.329 122.820 0.146 0.000 2.610 211 A HA 0.327 4.632 4.320 -0.025 0.000 0.291 211 A C -0.098 177.604 177.584 0.197 0.000 1.116 211 A CA -0.260 51.904 52.037 0.211 0.000 0.963 211 A CB 0.641 19.848 19.000 0.345 0.000 1.220 211 A HN 0.025 nan 8.150 nan 0.000 0.530 212 V N -0.457 119.539 119.914 0.136 0.000 2.841 212 V HA 0.815 4.920 4.120 -0.025 0.000 0.310 212 V C -1.167 174.981 176.094 0.089 0.000 1.090 212 V CA -0.175 62.204 62.300 0.132 0.000 0.930 212 V CB 2.192 34.071 31.823 0.093 0.000 1.014 212 V HN 0.304 nan 8.190 nan 0.000 0.425 213 S N 5.735 121.480 115.700 0.075 0.000 2.668 213 S HA 0.518 4.973 4.470 -0.025 0.000 0.277 213 S C 0.140 174.761 174.600 0.035 0.000 1.170 213 S CA -0.657 57.571 58.200 0.047 0.000 0.994 213 S CB 1.298 64.512 63.200 0.024 0.000 1.051 213 S HN 0.588 nan 8.310 nan 0.000 0.484 214 I N 3.100 123.691 120.570 0.036 0.000 2.385 214 I HA 0.167 4.322 4.170 -0.025 0.000 0.244 214 I C 1.095 177.185 176.117 -0.046 0.000 1.089 214 I CA 1.044 62.355 61.300 0.018 0.000 1.410 214 I CB -0.641 37.402 38.000 0.072 0.000 1.117 214 I HN 0.792 nan 8.210 nan 0.000 0.429 215 D N -1.264 119.128 120.400 -0.014 0.000 2.651 215 D HA 0.013 4.638 4.640 -0.025 0.000 0.280 215 D C 0.862 177.156 176.300 -0.010 0.000 1.496 215 D CA 0.865 54.831 54.000 -0.057 0.000 0.792 215 D CB -0.502 40.308 40.800 0.017 0.000 1.144 215 D HN 0.283 nan 8.370 nan 0.000 0.470 216 T N -2.439 112.114 114.554 -0.001 0.000 8.413 216 T HA -0.292 4.044 4.350 -0.025 0.000 0.334 216 T C -0.234 174.479 174.700 0.021 0.000 1.928 216 T CA 1.463 63.566 62.100 0.006 0.000 2.815 216 T CB -2.129 66.736 68.868 -0.006 0.000 2.611 216 T HN 0.233 nan 8.240 nan 0.000 1.239 217 D N 2.558 122.981 120.400 0.038 0.000 2.741 217 D HA 0.271 4.897 4.640 -0.025 0.000 0.233 217 D C 0.211 176.535 176.300 0.039 0.000 1.160 217 D CA 0.151 54.177 54.000 0.043 0.000 1.003 217 D CB 0.488 41.327 40.800 0.064 0.000 1.064 217 D HN 0.561 nan 8.370 nan 0.000 0.503 218 T N 0.987 115.559 114.554 0.030 0.000 2.709 218 T HA -0.013 4.323 4.350 -0.025 0.000 0.269 218 T C 1.039 175.755 174.700 0.027 0.000 1.008 218 T CA 0.281 62.398 62.100 0.028 0.000 1.194 218 T CB 0.123 69.003 68.868 0.020 0.000 0.986 218 T HN 0.269 nan 8.240 nan 0.000 0.508 219 S N 2.667 118.383 115.700 0.028 0.000 2.624 219 S HA 0.206 4.661 4.470 -0.025 0.000 0.263 219 S C 1.553 176.165 174.600 0.021 0.000 1.287 219 S CA -0.243 57.972 58.200 0.025 0.000 0.990 219 S CB 0.866 64.081 63.200 0.025 0.000 0.950 219 S HN 0.774 nan 8.310 nan 0.000 0.561 220 T N -1.211 113.355 114.554 0.020 0.000 3.194 220 T HA 0.228 4.563 4.350 -0.025 0.000 0.251 220 T C 0.769 175.481 174.700 0.020 0.000 1.132 220 T CA 0.336 62.447 62.100 0.019 0.000 1.028 220 T CB -0.428 68.451 68.868 0.018 0.000 0.976 220 T HN 0.505 nan 8.240 nan 0.000 0.535 221 S N 0.057 115.769 115.700 0.020 0.000 2.820 221 S HA 0.172 4.628 4.470 -0.025 0.000 0.265 221 S C -0.534 174.074 174.600 0.013 0.000 1.043 221 S CA -0.593 57.620 58.200 0.022 0.000 1.245 221 S CB 0.345 63.561 63.200 0.027 0.000 1.187 221 S HN 0.419 nan 8.310 nan 0.000 0.673 222 D N 3.598 124.000 120.400 0.004 0.000 2.531 222 D HA 0.194 4.820 4.640 -0.025 0.000 0.239 222 D C -0.221 176.059 176.300 -0.033 0.000 1.144 222 D CA 1.192 55.179 54.000 -0.021 0.000 0.869 222 D CB 0.548 41.342 40.800 -0.010 0.000 1.160 222 D HN 0.074 nan 8.370 nan 0.000 0.484 223 T N 1.076 115.576 114.554 -0.089 0.000 2.928 223 T HA 0.663 4.998 4.350 -0.025 0.000 0.296 223 T C -0.681 173.856 174.700 -0.271 0.000 1.000 223 T CA -0.726 61.314 62.100 -0.101 0.000 0.989 223 T CB 1.726 70.586 68.868 -0.014 0.000 1.005 223 T HN 0.354 nan 8.240 nan 0.000 0.442 224 A N 2.932 125.655 122.820 -0.162 0.000 2.353 224 A HA 0.838 5.143 4.320 -0.025 0.000 0.299 224 A C -0.923 176.734 177.584 0.121 0.000 1.089 224 A CA -0.620 51.327 52.037 -0.150 0.000 0.736 224 A CB 1.036 19.971 19.000 -0.107 0.000 1.195 224 A HN 0.675 nan 8.150 nan 0.000 0.447 225 V N 2.269 122.223 119.914 0.068 0.000 2.876 225 V HA 0.664 4.770 4.120 -0.025 0.000 0.312 225 V C -0.994 175.063 176.094 -0.061 0.000 1.085 225 V CA -0.650 61.594 62.300 -0.094 0.000 0.945 225 V CB 1.834 33.584 31.823 -0.122 0.000 1.017 225 V HN 0.901 nan 8.190 nan 0.000 0.428 226 L N 3.804 124.718 121.223 -0.514 0.000 2.356 226 L HA 0.747 5.072 4.340 -0.025 0.000 0.277 226 L C -1.397 175.243 176.870 -0.383 0.000 0.996 226 L CA 0.040 54.740 54.840 -0.233 0.000 0.822 226 L CB 1.254 43.133 42.059 -0.300 0.000 1.256 226 L HN 0.479 nan 8.230 nan 0.000 0.413 227 F N 4.373 124.358 119.950 0.059 0.000 2.436 227 F HA 0.769 5.282 4.527 -0.024 0.000 0.340 227 F C 0.450 176.267 175.800 0.030 0.000 1.113 227 F CA -0.499 57.514 58.000 0.021 0.000 1.022 227 F CB 1.987 41.008 39.000 0.035 0.000 1.128 227 F HN 0.618 nan 8.300 nan 0.000 0.466 228 A N 3.437 126.340 122.820 0.138 0.000 2.409 228 A HA 0.532 4.837 4.320 -0.025 0.000 0.300 228 A C -0.723 176.884 177.584 0.039 0.000 1.273 228 A CA -0.843 51.223 52.037 0.048 0.000 0.774 228 A CB 0.153 19.098 19.000 -0.092 0.000 1.144 228 A HN 0.740 nan 8.150 nan 0.000 0.472 229 N N 1.203 119.934 118.700 0.051 0.000 2.434 229 N HA 0.480 5.205 4.740 -0.025 0.000 0.266 229 N C 0.858 176.372 175.510 0.006 0.000 1.223 229 N CA -0.066 53.001 53.050 0.028 0.000 0.972 229 N CB 0.908 39.411 38.487 0.025 0.000 1.207 229 N HN 0.275 nan 8.380 nan 0.000 0.525 230 G N -0.810 107.989 108.800 -0.000 0.000 3.141 230 G HA2 0.094 4.039 3.960 -0.025 0.000 0.218 230 G HA3 0.094 4.039 3.960 -0.025 0.000 0.218 230 G C 0.999 175.898 174.900 -0.001 0.000 1.170 230 G CA -0.229 44.866 45.100 -0.009 0.000 0.769 230 G HN 0.498 nan 8.290 nan 0.000 0.546 231 L N 0.227 121.454 121.223 0.007 0.000 2.201 231 L HA -0.001 4.324 4.340 -0.025 0.000 0.212 231 L C 2.849 179.727 176.870 0.012 0.000 1.105 231 L CA 1.072 55.917 54.840 0.009 0.000 0.775 231 L CB -0.061 42.004 42.059 0.010 0.000 0.913 231 L HN 0.299 nan 8.230 nan 0.000 0.440 232 A N -0.396 122.434 122.820 0.018 0.000 2.308 232 A HA 0.461 4.766 4.320 -0.025 0.000 0.217 232 A C 1.184 178.779 177.584 0.017 0.000 1.216 232 A CA 0.548 52.598 52.037 0.023 0.000 0.864 232 A CB -0.213 18.809 19.000 0.037 0.000 0.902 232 A HN 0.434 nan 8.150 nan 0.000 0.499 233 G N -0.529 108.275 108.800 0.007 0.000 2.757 233 G HA2 -0.139 3.807 3.960 -0.025 0.000 0.638 233 G HA3 -0.139 3.807 3.960 -0.025 0.000 0.638 233 G C -0.488 174.410 174.900 -0.004 0.000 1.344 233 G CA -0.302 44.799 45.100 0.002 0.000 0.855 233 G HN 0.467 nan 8.290 nan 0.000 0.537 234 E N -1.251 118.945 120.200 -0.006 0.000 2.452 234 E HA 0.371 4.706 4.350 -0.025 0.000 0.261 234 E C 0.219 176.821 176.600 0.002 0.000 0.987 234 E CA 0.385 56.778 56.400 -0.011 0.000 0.926 234 E CB 0.876 30.572 29.700 -0.007 0.000 0.934 234 E HN 0.579 nan 8.360 nan 0.000 0.452 235 V N 3.473 123.384 119.914 -0.004 0.000 2.709 235 V HA 0.062 4.167 4.120 -0.025 0.000 0.308 235 V C -0.533 175.582 176.094 0.036 0.000 1.062 235 V CA -0.933 61.387 62.300 0.033 0.000 0.901 235 V CB 2.142 34.007 31.823 0.071 0.000 1.003 235 V HN 0.762 nan 8.190 nan 0.000 0.425 236 D N 3.159 123.592 120.400 0.055 0.000 2.531 236 D HA 0.161 4.787 4.640 -0.025 0.000 0.239 236 D C 1.229 177.584 176.300 0.092 0.000 1.144 236 D CA 0.855 54.889 54.000 0.057 0.000 0.869 236 D CB 1.486 42.318 40.800 0.053 0.000 1.160 236 D HN 0.719 nan 8.370 nan 0.000 0.484 237 A N 3.658 126.519 122.820 0.069 0.000 1.917 237 A HA -0.125 4.180 4.320 -0.025 0.000 0.219 237 A C 2.122 179.786 177.584 0.134 0.000 1.182 237 A CA 1.918 54.013 52.037 0.096 0.000 0.633 237 A CB -1.048 17.985 19.000 0.055 0.000 0.819 237 A HN 0.714 nan 8.150 nan 0.000 0.448 238 G N -0.875 107.976 108.800 0.086 0.000 2.402 238 G HA2 -0.149 3.796 3.960 -0.025 0.000 0.216 238 G HA3 -0.149 3.796 3.960 -0.025 0.000 0.216 238 G C 1.440 176.378 174.900 0.064 0.000 1.162 238 G CA 0.915 46.052 45.100 0.062 0.000 0.777 238 G HN 0.644 nan 8.290 nan 0.000 0.539 239 E N -0.422 119.825 120.200 0.079 0.000 2.031 239 E HA -0.116 4.220 4.350 -0.025 0.000 0.193 239 E C 2.064 178.716 176.600 0.086 0.000 0.994 239 E CA 0.874 57.316 56.400 0.070 0.000 0.800 239 E CB -0.260 29.486 29.700 0.077 0.000 0.752 239 E HN 0.413 nan 8.360 nan 0.000 0.447 240 F N 2.017 121.978 119.950 0.018 0.000 2.095 240 F HA -0.235 4.278 4.527 -0.023 0.000 0.298 240 F C 2.335 178.148 175.800 0.021 0.000 1.104 240 F CA 2.001 60.014 58.000 0.023 0.000 1.232 240 F CB -0.063 38.952 39.000 0.024 0.000 0.987 240 F HN -0.030 nan 8.300 nan 0.000 0.475 241 E N 0.189 120.454 120.200 0.109 0.000 2.038 241 E HA -0.339 3.997 4.350 -0.025 0.000 0.195 241 E C 2.175 178.735 176.600 -0.067 0.000 1.000 241 E CA 1.529 57.944 56.400 0.025 0.000 0.803 241 E CB -0.358 29.389 29.700 0.078 0.000 0.750 241 E HN 0.558 nan 8.360 nan 0.000 0.448 242 E N 0.599 120.772 120.200 -0.045 0.000 2.114 242 E HA -0.260 4.075 4.350 -0.025 0.000 0.199 242 E C 1.760 178.324 176.600 -0.060 0.000 1.008 242 E CA 1.983 58.356 56.400 -0.044 0.000 0.810 242 E CB -0.436 29.244 29.700 -0.033 0.000 0.739 242 E HN 0.349 nan 8.360 nan 0.000 0.456 243 A N 0.300 123.033 122.820 -0.145 0.000 1.898 243 A HA -0.073 4.232 4.320 -0.025 0.000 0.216 243 A C 2.229 179.658 177.584 -0.258 0.000 1.181 243 A CA 1.387 53.310 52.037 -0.189 0.000 0.620 243 A CB -0.787 18.072 19.000 -0.235 0.000 0.819 243 A HN 0.403 nan 8.150 nan 0.000 0.442 244 L N -0.759 120.199 121.223 -0.442 0.000 2.083 244 L HA -0.175 4.150 4.340 -0.025 0.000 0.209 244 L C 2.363 179.091 176.870 -0.237 0.000 1.083 244 L CA 2.475 57.054 54.840 -0.435 0.000 0.752 244 L CB -0.739 41.021 42.059 -0.498 0.000 0.899 244 L HN 0.636 nan 8.230 nan 0.000 0.433 245 H N -1.196 117.747 119.070 -0.211 0.000 2.357 245 H HA -0.124 4.418 4.556 -0.024 0.000 0.301 245 H C 1.755 177.012 175.328 -0.119 0.000 1.082 245 H CA 1.895 57.853 56.048 -0.149 0.000 1.342 245 H CB 0.193 29.883 29.762 -0.119 0.000 1.389 245 H HN 0.354 nan 8.280 nan 0.000 0.511 246 T N 0.858 115.389 114.554 -0.038 0.000 2.746 246 T HA -0.093 4.242 4.350 -0.025 0.000 0.267 246 T C 2.229 176.878 174.700 -0.085 0.000 1.039 246 T CA 1.296 63.361 62.100 -0.058 0.000 1.142 246 T CB -0.522 68.338 68.868 -0.012 0.000 0.866 246 T HN 0.488 nan 8.240 nan 0.000 0.444 247 A N 1.574 124.368 122.820 -0.044 0.000 1.858 247 A HA 0.124 4.429 4.320 -0.025 0.000 0.216 247 A C 2.667 180.319 177.584 0.112 0.000 1.190 247 A CA 1.949 54.032 52.037 0.077 0.000 0.617 247 A CB -1.240 17.878 19.000 0.197 0.000 0.827 247 A HN 0.505 nan 8.150 nan 0.000 0.443 248 A N -0.817 122.034 122.820 0.052 0.000 1.902 248 A HA -0.032 4.273 4.320 -0.025 0.000 0.217 248 A C 2.146 179.533 177.584 -0.328 0.000 1.181 248 A CA 1.796 53.873 52.037 0.067 0.000 0.623 248 A CB -0.589 18.385 19.000 -0.043 0.000 0.818 248 A HN 0.653 nan 8.150 nan 0.000 0.443 249 L N -0.315 120.665 121.223 -0.404 0.000 2.056 249 L HA 0.007 4.333 4.340 -0.025 0.000 0.207 249 L C 2.694 179.347 176.870 -0.362 0.000 1.078 249 L CA 2.061 56.615 54.840 -0.476 0.000 0.749 249 L CB -0.928 40.844 42.059 -0.479 0.000 0.901 249 L HN 0.343 nan 8.230 nan 0.000 0.433 250 A N -0.382 122.309 122.820 -0.215 0.000 1.883 250 A HA -0.216 4.089 4.320 -0.025 0.000 0.217 250 A C 2.279 179.782 177.584 -0.135 0.000 1.186 250 A CA 2.218 54.170 52.037 -0.141 0.000 0.624 250 A CB -0.985 17.978 19.000 -0.062 0.000 0.822 250 A HN 0.502 nan 8.150 nan 0.000 0.444 251 L N -0.724 120.442 121.223 -0.095 0.000 2.046 251 L HA -0.167 4.159 4.340 -0.025 0.000 0.208 251 L C 2.561 179.345 176.870 -0.144 0.000 1.077 251 L CA 1.111 55.932 54.840 -0.032 0.000 0.747 251 L CB -0.636 41.526 42.059 0.172 0.000 0.896 251 L HN 0.252 nan 8.230 nan 0.000 0.432 252 V N 0.105 119.782 119.914 -0.395 0.000 2.255 252 V HA -0.334 3.771 4.120 -0.025 0.000 0.247 252 V C 2.511 178.413 176.094 -0.319 0.000 1.051 252 V CA 1.907 63.932 62.300 -0.457 0.000 1.018 252 V CB -0.552 30.866 31.823 -0.676 0.000 0.641 252 V HN 0.437 nan 8.190 nan 0.000 0.445 253 K N -0.584 119.590 120.400 -0.377 0.000 2.097 253 K HA -0.221 4.085 4.320 -0.025 0.000 0.206 253 K C 2.033 178.559 176.600 -0.124 0.000 1.049 253 K CA 1.521 57.646 56.287 -0.271 0.000 0.933 253 K CB -0.382 31.956 32.500 -0.271 0.000 0.717 253 K HN 0.472 nan 8.250 nan 0.000 0.442 254 D N 1.273 121.612 120.400 -0.101 0.000 2.092 254 D HA -0.160 4.465 4.640 -0.025 0.000 0.193 254 D C 1.891 178.180 176.300 -0.018 0.000 0.994 254 D CA 1.164 55.139 54.000 -0.042 0.000 0.828 254 D CB -0.023 40.763 40.800 -0.023 0.000 0.963 254 D HN 0.143 nan 8.370 nan 0.000 0.450 255 I N 0.822 121.382 120.570 -0.017 0.000 2.226 255 I HA -0.256 3.899 4.170 -0.025 0.000 0.245 255 I C 2.513 178.643 176.117 0.021 0.000 1.100 255 I CA 1.056 62.368 61.300 0.019 0.000 1.374 255 I CB -0.113 37.915 38.000 0.047 0.000 1.057 255 I HN -0.036 nan 8.210 nan 0.000 0.413 256 A N -0.500 122.320 122.820 -0.000 0.000 1.968 256 A HA -0.138 4.167 4.320 -0.025 0.000 0.217 256 A C 2.420 180.024 177.584 0.035 0.000 1.169 256 A CA 1.748 53.803 52.037 0.029 0.000 0.638 256 A CB -0.495 18.531 19.000 0.042 0.000 0.812 256 A HN 0.356 nan 8.150 nan 0.000 0.446 257 S N -0.535 115.175 115.700 0.017 0.000 2.428 257 S HA -0.089 4.366 4.470 -0.025 0.000 0.230 257 S C 1.280 175.899 174.600 0.031 0.000 1.014 257 S CA 1.250 59.465 58.200 0.024 0.000 0.957 257 S CB -0.189 63.017 63.200 0.009 0.000 0.784 257 S HN 0.646 nan 8.310 nan 0.000 0.499 258 D N 1.170 121.589 120.400 0.031 0.000 2.358 258 D HA 0.224 4.849 4.640 -0.025 0.000 0.224 258 D C 0.792 177.123 176.300 0.051 0.000 1.123 258 D CA -0.191 53.831 54.000 0.037 0.000 0.833 258 D CB -0.217 40.601 40.800 0.030 0.000 0.946 258 D HN 0.266 nan 8.370 nan 0.000 0.505 259 G N 0.576 109.412 108.800 0.061 0.000 2.474 259 G HA2 -0.063 3.883 3.960 -0.025 0.000 0.233 259 G HA3 -0.063 3.883 3.960 -0.025 0.000 0.233 259 G C 0.014 174.979 174.900 0.108 0.000 1.278 259 G CA -0.382 44.769 45.100 0.085 0.000 0.861 259 G HN 0.272 nan 8.290 nan 0.000 0.567 260 E N 0.560 120.852 120.200 0.154 0.000 2.606 260 E HA 0.212 4.547 4.350 -0.025 0.000 0.248 260 E C 1.447 178.171 176.600 0.206 0.000 1.005 260 E CA 1.031 57.523 56.400 0.153 0.000 0.946 260 E CB 0.136 29.904 29.700 0.112 0.000 0.928 260 E HN 0.961 nan 8.360 nan 0.000 0.494 261 G N 2.703 111.567 108.800 0.107 0.000 2.196 261 G HA2 -0.390 3.555 3.960 -0.025 0.000 0.268 261 G HA3 -0.390 3.555 3.960 -0.025 0.000 0.268 261 G C 0.483 175.432 174.900 0.081 0.000 0.975 261 G CA 0.198 45.355 45.100 0.093 0.000 0.648 261 G HN 0.803 nan 8.290 nan 0.000 0.538 262 A N -0.234 122.638 122.820 0.085 0.000 2.445 262 A HA 0.756 5.061 4.320 -0.025 0.000 0.242 262 A C 1.438 179.072 177.584 0.083 0.000 1.075 262 A CA 1.060 53.141 52.037 0.074 0.000 0.777 262 A CB 0.724 19.764 19.000 0.067 0.000 1.013 262 A HN 1.743 nan 8.150 nan 0.000 0.493 263 A N 1.547 124.434 122.820 0.112 0.000 2.229 263 A HA 0.355 4.660 4.320 -0.025 0.000 0.211 263 A C 0.681 178.310 177.584 0.074 0.000 1.193 263 A CA 0.463 52.559 52.037 0.100 0.000 0.879 263 A CB 0.225 19.305 19.000 0.134 0.000 0.911 263 A HN 0.688 nan 8.150 nan 0.000 0.492 264 K N -0.151 120.298 120.400 0.082 0.000 2.513 264 K HA 0.488 4.793 4.320 -0.025 0.000 0.251 264 K C -1.428 175.211 176.600 0.065 0.000 0.939 264 K CA -0.462 55.863 56.287 0.064 0.000 0.793 264 K CB 2.576 35.118 32.500 0.070 0.000 1.241 264 K HN 0.251 nan 8.250 nan 0.000 0.431 265 L N 4.409 125.667 121.223 0.058 0.000 2.380 265 L HA 0.447 4.772 4.340 -0.025 0.000 0.273 265 L C -0.965 175.958 176.870 0.087 0.000 1.138 265 L CA -0.330 54.555 54.840 0.075 0.000 0.832 265 L CB 0.423 42.526 42.059 0.073 0.000 1.124 265 L HN 0.547 nan 8.230 nan 0.000 0.454 266 I N 4.719 125.346 120.570 0.095 0.000 2.378 266 I HA 0.334 4.489 4.170 -0.025 0.000 0.291 266 I C -0.422 175.743 176.117 0.080 0.000 0.992 266 I CA -0.420 60.931 61.300 0.086 0.000 1.154 266 I CB 1.753 39.793 38.000 0.066 0.000 1.315 266 I HN 0.618 nan 8.210 nan 0.000 0.448 267 E N 6.189 126.421 120.200 0.053 0.000 2.129 267 E HA 0.438 4.773 4.350 -0.025 0.000 0.268 267 E C -1.501 175.025 176.600 -0.123 0.000 0.900 267 E CA -0.618 55.747 56.400 -0.057 0.000 0.755 267 E CB 1.580 31.295 29.700 0.025 0.000 1.117 267 E HN 0.383 nan 8.360 nan 0.000 0.410 268 V N 5.556 125.354 119.914 -0.193 0.000 2.333 268 V HA 0.182 4.287 4.120 -0.025 0.000 0.274 268 V C -0.263 175.732 176.094 -0.166 0.000 1.028 268 V CA -0.571 61.635 62.300 -0.157 0.000 0.851 268 V CB 1.137 32.888 31.823 -0.120 0.000 1.000 268 V HN 0.707 nan 8.190 nan 0.000 0.456 269 Q N 3.938 123.656 119.800 -0.136 0.000 2.398 269 Q HA 0.514 4.839 4.340 -0.025 0.000 0.251 269 Q C -0.911 175.044 176.000 -0.075 0.000 0.999 269 Q CA -0.411 55.327 55.803 -0.108 0.000 0.874 269 Q CB 2.083 30.763 28.738 -0.096 0.000 1.215 269 Q HN 0.611 nan 8.270 nan 0.000 0.470 270 V N 2.687 122.576 119.914 -0.042 0.000 2.427 270 V HA 0.527 4.632 4.120 -0.025 0.000 0.286 270 V C 0.316 176.405 176.094 -0.007 0.000 1.034 270 V CA -0.458 61.829 62.300 -0.021 0.000 0.893 270 V CB 1.399 33.223 31.823 0.001 0.000 0.982 270 V HN 0.881 nan 8.190 nan 0.000 0.452 271 T N -0.009 114.536 114.554 -0.015 0.000 2.887 271 T HA 0.707 5.042 4.350 -0.025 0.000 0.292 271 T C 0.708 175.404 174.700 -0.007 0.000 1.087 271 T CA -0.057 62.036 62.100 -0.011 0.000 1.009 271 T CB 1.767 70.622 68.868 -0.022 0.000 1.203 271 T HN 1.763 nan 8.240 nan 0.000 0.518 272 G N -0.094 108.703 108.800 -0.004 0.000 2.153 272 G HA2 0.102 4.047 3.960 -0.025 0.000 0.252 272 G HA3 0.102 4.047 3.960 -0.025 0.000 0.252 272 G C 0.423 175.324 174.900 0.001 0.000 0.994 272 G CA 0.203 45.301 45.100 -0.003 0.000 0.698 272 G HN 1.472 nan 8.290 nan 0.000 0.521 273 A N -0.590 122.233 122.820 0.006 0.000 2.296 273 A HA 0.769 5.074 4.320 -0.025 0.000 0.264 273 A C 1.472 179.060 177.584 0.006 0.000 1.097 273 A CA 0.959 53.000 52.037 0.007 0.000 0.811 273 A CB 0.222 19.230 19.000 0.013 0.000 1.072 273 A HN 0.638 nan 8.150 nan 0.000 0.495 274 R N -0.505 119.997 120.500 0.003 0.000 2.083 274 R HA -0.134 4.191 4.340 -0.025 0.000 0.237 274 R C -0.286 176.017 176.300 0.006 0.000 1.137 274 R CA 2.228 58.329 56.100 0.002 0.000 0.951 274 R CB -0.075 30.224 30.300 -0.001 0.000 0.851 274 R HN 0.953 nan 8.270 nan 0.000 0.434 275 D N -3.149 117.257 120.400 0.010 0.000 2.677 275 D HA 0.095 4.720 4.640 -0.025 0.000 0.298 275 D C -0.367 175.954 176.300 0.035 0.000 1.250 275 D CA -0.697 53.314 54.000 0.019 0.000 0.888 275 D CB 0.028 40.835 40.800 0.011 0.000 1.397 275 D HN -0.261 nan 8.370 nan 0.000 0.461 276 D N -0.362 120.076 120.400 0.063 0.000 2.178 276 D HA -0.004 4.621 4.640 -0.025 0.000 0.201 276 D C 1.930 178.265 176.300 0.059 0.000 0.980 276 D CA 2.058 56.142 54.000 0.140 0.000 0.842 276 D CB -0.404 40.528 40.800 0.220 0.000 0.948 276 D HN 0.502 nan 8.370 nan 0.000 0.472 277 A N 0.642 123.452 122.820 -0.016 0.000 1.877 277 A HA -0.250 4.055 4.320 -0.025 0.000 0.216 277 A C 2.128 179.644 177.584 -0.113 0.000 1.186 277 A CA 1.815 53.788 52.037 -0.108 0.000 0.620 277 A CB -0.739 18.220 19.000 -0.069 0.000 0.822 277 A HN 0.254 nan 8.150 nan 0.000 0.443 278 Q N -0.509 119.257 119.800 -0.056 0.000 2.050 278 Q HA -0.164 4.161 4.340 -0.025 0.000 0.202 278 Q C 2.219 178.192 176.000 -0.045 0.000 0.980 278 Q CA 1.735 57.510 55.803 -0.047 0.000 0.840 278 Q CB -0.383 28.341 28.738 -0.024 0.000 0.898 278 Q HN 0.592 nan 8.270 nan 0.000 0.424 279 A N 1.346 124.160 122.820 -0.011 0.000 1.917 279 A HA -0.277 4.028 4.320 -0.025 0.000 0.219 279 A C 2.044 179.623 177.584 -0.007 0.000 1.182 279 A CA 1.986 54.038 52.037 0.026 0.000 0.633 279 A CB -0.655 18.411 19.000 0.109 0.000 0.819 279 A HN 0.443 nan 8.150 nan 0.000 0.448 280 K N -0.557 119.754 120.400 -0.148 0.000 2.057 280 K HA -0.161 4.144 4.320 -0.025 0.000 0.207 280 K C 2.348 178.813 176.600 -0.224 0.000 1.049 280 K CA 1.440 57.495 56.287 -0.387 0.000 0.931 280 K CB -0.200 31.707 32.500 -0.988 0.000 0.714 280 K HN 0.468 nan 8.250 nan 0.000 0.440 281 R N 0.317 120.716 120.500 -0.168 0.000 2.081 281 R HA -0.107 4.218 4.340 -0.025 0.000 0.235 281 R C 1.945 178.199 176.300 -0.076 0.000 1.131 281 R CA 1.559 57.593 56.100 -0.110 0.000 0.960 281 R CB -0.151 30.097 30.300 -0.087 0.000 0.856 281 R HN 0.081 nan 8.270 nan 0.000 0.436 282 V N 0.406 120.282 119.914 -0.063 0.000 2.307 282 V HA -0.117 3.988 4.120 -0.025 0.000 0.245 282 V C 2.465 178.529 176.094 -0.049 0.000 1.045 282 V CA 2.001 64.272 62.300 -0.048 0.000 1.024 282 V CB -0.975 30.826 31.823 -0.037 0.000 0.651 282 V HN 0.660 nan 8.190 nan 0.000 0.449 283 G N 0.013 108.784 108.800 -0.048 0.000 2.446 283 G HA2 -0.250 3.696 3.960 -0.025 0.000 0.217 283 G HA3 -0.250 3.696 3.960 -0.025 0.000 0.217 283 G C 1.666 176.534 174.900 -0.052 0.000 1.168 283 G CA 0.758 45.829 45.100 -0.049 0.000 0.771 283 G HN 0.344 nan 8.290 nan 0.000 0.551 284 K N 0.324 120.689 120.400 -0.059 0.000 2.057 284 K HA -0.064 4.241 4.320 -0.025 0.000 0.207 284 K C 2.744 179.318 176.600 -0.042 0.000 1.049 284 K CA 1.546 57.803 56.287 -0.050 0.000 0.931 284 K CB -1.114 31.349 32.500 -0.063 0.000 0.714 284 K HN 0.309 nan 8.250 nan 0.000 0.440 285 T N 1.565 116.092 114.554 -0.044 0.000 2.708 285 T HA -0.100 4.235 4.350 -0.025 0.000 0.266 285 T C 2.149 176.830 174.700 -0.031 0.000 1.037 285 T CA 1.421 63.499 62.100 -0.036 0.000 1.146 285 T CB -0.309 68.538 68.868 -0.035 0.000 0.865 285 T HN -0.089 nan 8.240 nan 0.000 0.435 286 V N 0.910 120.804 119.914 -0.034 0.000 2.237 286 V HA -0.117 3.988 4.120 -0.025 0.000 0.245 286 V C 2.564 178.644 176.094 -0.024 0.000 1.046 286 V CA 1.397 63.679 62.300 -0.030 0.000 1.007 286 V CB -0.768 31.027 31.823 -0.046 0.000 0.638 286 V HN 0.311 nan 8.190 nan 0.000 0.445 287 V N 0.523 120.419 119.914 -0.030 0.000 2.913 287 V HA -0.098 4.007 4.120 -0.025 0.000 0.260 287 V C 1.727 177.809 176.094 -0.020 0.000 1.098 287 V CA 1.671 63.958 62.300 -0.021 0.000 1.121 287 V CB -0.574 31.235 31.823 -0.024 0.000 0.714 287 V HN 0.602 nan 8.190 nan 0.000 0.487 288 N N -0.287 118.398 118.700 -0.025 0.000 2.236 288 N HA 0.093 4.818 4.740 -0.025 0.000 0.196 288 N C 0.621 176.111 175.510 -0.034 0.000 1.114 288 N CA 0.280 53.311 53.050 -0.033 0.000 0.859 288 N CB 0.573 39.042 38.487 -0.030 0.000 0.982 288 N HN 0.362 nan 8.380 nan 0.000 0.493 289 S N 1.983 117.668 115.700 -0.024 0.000 2.455 289 S HA 0.199 4.654 4.470 -0.025 0.000 0.278 289 S C -1.481 173.106 174.600 -0.022 0.000 1.216 289 S CA -1.286 56.903 58.200 -0.019 0.000 1.055 289 S CB 1.152 64.347 63.200 -0.008 0.000 0.939 289 S HN -0.032 nan 8.310 nan 0.000 0.494 290 P HA -0.105 nan 4.420 nan 0.000 0.216 290 P C 1.306 178.596 177.300 -0.016 0.000 1.150 290 P CA 1.080 64.157 63.100 -0.037 0.000 0.843 290 P CB 0.074 31.751 31.700 -0.038 0.000 0.787 291 L N -1.455 119.764 121.223 -0.007 0.000 2.093 291 L HA -0.133 4.193 4.340 -0.025 0.000 0.208 291 L C 2.326 179.211 176.870 0.025 0.000 1.085 291 L CA 1.203 56.045 54.840 0.004 0.000 0.755 291 L CB -0.992 41.064 42.059 -0.004 0.000 0.904 291 L HN -0.126 nan 8.230 nan 0.000 0.435 292 V N -0.148 119.786 119.914 0.033 0.000 2.427 292 V HA -0.271 3.834 4.120 -0.025 0.000 0.248 292 V C 2.407 178.549 176.094 0.079 0.000 1.051 292 V CA 1.708 64.051 62.300 0.072 0.000 1.048 292 V CB -0.491 31.372 31.823 0.066 0.000 0.666 292 V HN 0.406 nan 8.190 nan 0.000 0.456 293 K N 0.292 120.716 120.400 0.041 0.000 2.155 293 K HA -0.117 4.188 4.320 -0.025 0.000 0.203 293 K C 2.248 178.884 176.600 0.060 0.000 1.052 293 K CA 1.784 58.091 56.287 0.034 0.000 0.948 293 K CB -0.331 32.154 32.500 -0.026 0.000 0.728 293 K HN 0.722 nan 8.250 nan 0.000 0.448 294 T N -1.093 113.492 114.554 0.051 0.000 2.896 294 T HA 0.046 4.381 4.350 -0.025 0.000 0.263 294 T C 2.156 176.920 174.700 0.107 0.000 1.050 294 T CA 0.762 62.914 62.100 0.086 0.000 1.140 294 T CB -0.191 68.705 68.868 0.046 0.000 0.877 294 T HN 0.112 nan 8.240 nan 0.000 0.457 295 A N 1.358 124.221 122.820 0.072 0.000 1.902 295 A HA 0.062 4.368 4.320 -0.025 0.000 0.217 295 A C 2.599 180.217 177.584 0.058 0.000 1.181 295 A CA 1.539 53.605 52.037 0.048 0.000 0.623 295 A CB -1.135 17.886 19.000 0.036 0.000 0.818 295 A HN 0.393 nan 8.150 nan 0.000 0.443 296 V N -0.438 119.541 119.914 0.108 0.000 2.343 296 V HA -0.269 3.836 4.120 -0.025 0.000 0.247 296 V C 2.470 178.618 176.094 0.091 0.000 1.051 296 V CA 2.435 64.806 62.300 0.118 0.000 1.036 296 V CB -1.048 30.875 31.823 0.167 0.000 0.654 296 V HN 0.854 nan 8.190 nan 0.000 0.451 297 H N 1.106 120.192 119.070 0.028 0.000 2.387 297 H HA -0.083 4.458 4.556 -0.025 0.000 0.299 297 H C 2.055 177.389 175.328 0.009 0.000 1.099 297 H CA 1.774 57.832 56.048 0.017 0.000 1.315 297 H CB -0.414 29.357 29.762 0.014 0.000 1.380 297 H HN 0.384 nan 8.280 nan 0.000 0.513 298 G N -1.765 106.981 108.800 -0.091 0.000 2.985 298 G HA2 -0.014 3.931 3.960 -0.025 0.000 0.209 298 G HA3 -0.014 3.931 3.960 -0.025 0.000 0.209 298 G C 0.613 175.448 174.900 -0.108 0.000 1.165 298 G CA 0.354 45.372 45.100 -0.136 0.000 0.776 298 G HN 0.620 nan 8.290 nan 0.000 0.541 299 C N 0.546 119.794 119.300 -0.087 0.000 4.331 299 C HA -0.140 4.305 4.460 -0.025 0.000 0.293 299 C C 0.519 175.463 174.990 -0.076 0.000 1.436 299 C CA -0.076 58.901 59.018 -0.069 0.000 1.993 299 C CB -2.393 25.304 27.740 -0.071 0.000 1.266 299 C HN 0.620 nan 8.230 nan 0.000 0.795 300 D N 1.731 122.087 120.400 -0.072 0.000 2.316 300 D HA 0.271 4.897 4.640 -0.025 0.000 0.245 300 D C -1.419 174.794 176.300 -0.145 0.000 1.171 300 D CA -1.693 52.256 54.000 -0.085 0.000 0.856 300 D CB 1.076 41.841 40.800 -0.059 0.000 1.090 300 D HN 0.298 nan 8.370 nan 0.000 0.476 301 P HA 0.090 nan 4.420 nan 0.000 0.225 301 P C -0.243 176.938 177.300 -0.198 0.000 1.768 301 P CA -0.371 62.541 63.100 -0.313 0.000 0.943 301 P CB -0.340 31.244 31.700 -0.194 0.000 1.936 302 N N 1.929 120.528 118.700 -0.169 0.000 3.298 302 N HA 0.002 4.728 4.740 -0.025 0.000 0.292 302 N C 1.249 176.728 175.510 -0.052 0.000 1.271 302 N CA -0.696 52.260 53.050 -0.157 0.000 1.184 302 N CB -0.225 38.199 38.487 -0.105 0.000 1.452 302 N HN 0.374 nan 8.380 nan 0.000 0.534 303 W N 0.878 122.224 121.300 0.077 0.000 2.468 303 W HA 0.048 4.697 4.660 -0.019 0.000 0.262 303 W C 1.033 177.632 176.519 0.133 0.000 1.241 303 W CA 0.464 57.974 57.345 0.274 0.000 1.232 303 W CB -1.002 28.669 29.460 0.351 0.000 1.124 303 W HN 0.231 nan 8.180 nan 0.000 0.597 304 G N 1.746 110.260 108.800 -0.476 0.000 2.432 304 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.219 304 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.219 304 G C 1.808 176.635 174.900 -0.121 0.000 1.135 304 G CA 0.824 45.670 45.100 -0.423 0.000 0.767 304 G HN 0.274 nan 8.290 nan 0.000 0.550 305 R N -0.416 120.048 120.500 -0.059 0.000 2.115 305 R HA 0.033 4.358 4.340 -0.025 0.000 0.230 305 R C 2.555 178.883 176.300 0.046 0.000 1.111 305 R CA 0.816 56.915 56.100 -0.001 0.000 0.976 305 R CB -0.256 30.053 30.300 0.016 0.000 0.870 305 R HN 0.314 nan 8.270 nan 0.000 0.445 306 V N 0.749 120.735 119.914 0.119 0.000 2.379 306 V HA -0.174 3.932 4.120 -0.025 0.000 0.245 306 V C 2.401 178.520 176.094 0.041 0.000 1.044 306 V CA 1.813 64.168 62.300 0.092 0.000 1.036 306 V CB -0.566 31.330 31.823 0.122 0.000 0.664 306 V HN 0.371 nan 8.190 nan 0.000 0.453 307 A N 0.187 123.045 122.820 0.063 0.000 1.883 307 A HA -0.296 4.009 4.320 -0.025 0.000 0.217 307 A C 2.290 179.852 177.584 -0.038 0.000 1.186 307 A CA 2.446 54.468 52.037 -0.026 0.000 0.624 307 A CB -0.648 18.332 19.000 -0.033 0.000 0.822 307 A HN 0.434 nan 8.150 nan 0.000 0.444 308 M N 0.265 119.849 119.600 -0.027 0.000 2.073 308 M HA -0.206 4.259 4.480 -0.025 0.000 0.258 308 M C 2.253 178.539 176.300 -0.024 0.000 1.070 308 M CA 2.479 57.762 55.300 -0.030 0.000 1.103 308 M CB -1.153 31.429 32.600 -0.031 0.000 1.321 308 M HN 0.420 nan 8.290 nan 0.000 0.405 309 A N 0.818 123.628 122.820 -0.016 0.000 1.883 309 A HA -0.187 4.118 4.320 -0.025 0.000 0.217 309 A C 2.187 179.756 177.584 -0.025 0.000 1.186 309 A CA 2.017 54.044 52.037 -0.017 0.000 0.624 309 A CB -1.076 17.917 19.000 -0.011 0.000 0.822 309 A HN 0.647 nan 8.150 nan 0.000 0.444 310 I N -0.233 120.319 120.570 -0.029 0.000 2.208 310 I HA -0.257 3.898 4.170 -0.025 0.000 0.245 310 I C 2.680 178.779 176.117 -0.031 0.000 1.097 310 I CA 1.211 62.490 61.300 -0.033 0.000 1.363 310 I CB -0.748 37.226 38.000 -0.042 0.000 1.051 310 I HN 0.421 nan 8.210 nan 0.000 0.413 311 G N 0.970 109.750 108.800 -0.032 0.000 2.450 311 G HA2 -0.241 3.704 3.960 -0.025 0.000 0.220 311 G HA3 -0.241 3.704 3.960 -0.025 0.000 0.220 311 G C 1.641 176.528 174.900 -0.022 0.000 1.130 311 G CA 0.507 45.591 45.100 -0.027 0.000 0.760 311 G HN 0.377 nan 8.290 nan 0.000 0.557 312 K N -0.406 119.981 120.400 -0.022 0.000 2.442 312 K HA -0.003 4.302 4.320 -0.025 0.000 0.198 312 K C 0.492 177.080 176.600 -0.020 0.000 1.042 312 K CA 0.159 56.434 56.287 -0.020 0.000 0.958 312 K CB -0.103 32.385 32.500 -0.021 0.000 0.766 312 K HN 0.242 nan 8.250 nan 0.000 0.474 313 C N 2.726 122.013 119.300 -0.022 0.000 2.615 313 C HA 0.096 4.541 4.460 -0.025 0.000 0.503 313 C C 1.800 176.779 174.990 -0.017 0.000 1.039 313 C CA -0.547 58.458 59.018 -0.022 0.000 1.226 313 C CB -1.794 25.930 27.740 -0.026 0.000 1.447 313 C HN 0.390 nan 8.230 nan 0.000 0.572 314 S N -0.502 115.189 115.700 -0.015 0.000 2.527 314 S HA -0.072 4.383 4.470 -0.025 0.000 0.222 314 S C 0.971 175.565 174.600 -0.010 0.000 0.985 314 S CA 0.781 58.974 58.200 -0.012 0.000 0.921 314 S CB -0.100 63.093 63.200 -0.011 0.000 0.772 314 S HN 0.684 nan 8.310 nan 0.000 0.529 315 D N 1.891 122.284 120.400 -0.012 0.000 2.348 315 D HA 0.042 4.667 4.640 -0.025 0.000 0.211 315 D C -0.232 176.062 176.300 -0.011 0.000 0.998 315 D CA 0.392 54.385 54.000 -0.011 0.000 0.873 315 D CB -0.131 40.661 40.800 -0.013 0.000 0.925 315 D HN 0.489 nan 8.370 nan 0.000 0.524 316 D N 1.620 122.013 120.400 -0.012 0.000 2.619 316 D HA 0.001 4.626 4.640 -0.025 0.000 0.224 316 D C 1.270 177.566 176.300 -0.007 0.000 1.133 316 D CA 0.152 54.145 54.000 -0.011 0.000 1.017 316 D CB 0.635 41.426 40.800 -0.015 0.000 1.077 316 D HN 0.129 nan 8.370 nan 0.000 0.503 317 T N -1.851 112.700 114.554 -0.005 0.000 3.163 317 T HA -0.143 4.192 4.350 -0.025 0.000 0.260 317 T C 1.042 175.743 174.700 0.001 0.000 1.156 317 T CA 0.243 62.342 62.100 -0.002 0.000 1.072 317 T CB 0.068 68.936 68.868 -0.001 0.000 0.937 317 T HN 0.166 nan 8.240 nan 0.000 0.528 318 D N 0.689 121.089 120.400 -0.000 0.000 2.339 318 D HA 0.081 4.707 4.640 -0.025 0.000 0.217 318 D C 0.527 176.830 176.300 0.004 0.000 1.050 318 D CA -0.402 53.599 54.000 0.002 0.000 0.856 318 D CB -0.456 40.344 40.800 0.000 0.000 0.922 318 D HN 0.468 nan 8.370 nan 0.000 0.518 319 I N 1.545 122.116 120.570 0.002 0.000 2.379 319 I HA 0.081 4.236 4.170 -0.025 0.000 0.290 319 I C -0.059 176.066 176.117 0.012 0.000 1.063 319 I CA -0.168 61.135 61.300 0.005 0.000 1.351 319 I CB 0.593 38.592 38.000 -0.002 0.000 1.410 319 I HN -0.173 nan 8.210 nan 0.000 0.505 320 D N 6.415 126.829 120.400 0.023 0.000 2.425 320 D HA 0.109 4.734 4.640 -0.025 0.000 0.240 320 D C 0.922 177.257 176.300 0.058 0.000 1.080 320 D CA -0.536 53.484 54.000 0.034 0.000 0.836 320 D CB 1.484 42.302 40.800 0.031 0.000 1.125 320 D HN 0.604 nan 8.370 nan 0.000 0.525 321 Q N 2.498 122.337 119.800 0.066 0.000 2.297 321 Q HA -0.162 4.164 4.340 -0.025 0.000 0.208 321 Q C 0.701 176.833 176.000 0.220 0.000 0.981 321 Q CA 1.265 57.133 55.803 0.108 0.000 0.876 321 Q CB 0.020 28.804 28.738 0.077 0.000 0.921 321 Q HN 0.542 nan 8.270 nan 0.000 0.446 322 E N 0.879 121.164 120.200 0.141 0.000 2.150 322 E HA -0.116 4.219 4.350 -0.025 0.000 0.193 322 E C 1.881 178.532 176.600 0.084 0.000 0.985 322 E CA 0.995 57.461 56.400 0.110 0.000 0.814 322 E CB 0.091 29.824 29.700 0.056 0.000 0.752 322 E HN 0.451 nan 8.360 nan 0.000 0.466 323 R N 0.283 120.832 120.500 0.082 0.000 2.265 323 R HA 0.132 4.457 4.340 -0.025 0.000 0.194 323 R C 0.414 176.756 176.300 0.070 0.000 0.931 323 R CA -0.131 55.998 56.100 0.049 0.000 1.032 323 R CB 0.613 30.931 30.300 0.030 0.000 0.980 323 R HN -0.085 nan 8.270 nan 0.000 0.497 324 V N 2.228 122.223 119.914 0.136 0.000 2.715 324 V HA 0.064 4.169 4.120 -0.025 0.000 0.299 324 V C 0.644 176.865 176.094 0.213 0.000 1.054 324 V CA 0.106 62.490 62.300 0.140 0.000 1.077 324 V CB 1.310 33.201 31.823 0.113 0.000 0.972 324 V HN 0.331 nan 8.190 nan 0.000 0.484 325 T N 2.947 117.572 114.554 0.118 0.000 2.887 325 T HA 0.812 5.147 4.350 -0.025 0.000 0.288 325 T C -0.899 173.841 174.700 0.066 0.000 1.021 325 T CA -0.668 61.495 62.100 0.104 0.000 1.000 325 T CB 1.610 70.478 68.868 -0.001 0.000 1.034 325 T HN 0.341 nan 8.240 nan 0.000 0.467 326 I N 2.386 122.989 120.570 0.055 0.000 2.499 326 I HA 0.552 4.707 4.170 -0.025 0.000 0.288 326 I C -0.080 176.001 176.117 -0.060 0.000 1.048 326 I CA -1.087 60.202 61.300 -0.020 0.000 1.062 326 I CB 2.124 40.133 38.000 0.016 0.000 1.238 326 I HN 0.787 nan 8.210 nan 0.000 0.426 327 R N 4.766 125.205 120.500 -0.103 0.000 2.750 327 R HA 0.687 5.013 4.340 -0.025 0.000 0.281 327 R C -1.942 174.259 176.300 -0.165 0.000 0.972 327 R CA -0.675 55.381 56.100 -0.073 0.000 0.912 327 R CB 1.816 32.069 30.300 -0.078 0.000 1.187 327 R HN 0.264 nan 8.270 nan 0.000 0.464 328 F N 1.432 121.343 119.950 -0.066 0.000 2.436 328 F HA 0.459 4.974 4.527 -0.020 0.000 0.340 328 F C 1.461 177.070 175.800 -0.317 0.000 1.113 328 F CA 0.889 58.838 58.000 -0.085 0.000 1.022 328 F CB 1.957 40.977 39.000 0.034 0.000 1.128 328 F HN 1.045 nan 8.300 nan 0.000 0.466 329 G N 2.931 111.435 108.800 -0.493 0.000 2.651 329 G HA2 -0.314 3.632 3.960 -0.025 0.000 0.315 329 G HA3 -0.314 3.632 3.960 -0.025 0.000 0.315 329 G C 0.696 175.417 174.900 -0.299 0.000 1.258 329 G CA 0.490 45.090 45.100 -0.835 0.000 1.002 329 G HN 0.571 nan 8.290 nan 0.000 0.551 330 E N 0.114 120.187 120.200 -0.212 0.000 2.451 330 E HA 0.349 4.684 4.350 -0.025 0.000 0.194 330 E C 0.105 176.664 176.600 -0.068 0.000 1.027 330 E CA 0.105 56.445 56.400 -0.099 0.000 0.914 330 E CB 0.835 30.500 29.700 -0.058 0.000 1.054 330 E HN 0.256 nan 8.360 nan 0.000 0.461 331 V N 1.918 121.796 119.914 -0.061 0.000 2.313 331 V HA 0.110 4.215 4.120 -0.025 0.000 0.278 331 V C 0.119 176.199 176.094 -0.023 0.000 1.017 331 V CA -0.740 61.544 62.300 -0.026 0.000 0.823 331 V CB 1.543 33.369 31.823 0.004 0.000 1.010 331 V HN 0.091 nan 8.190 nan 0.000 0.443 332 E N 3.717 123.884 120.200 -0.054 0.000 2.257 332 E HA 0.211 4.546 4.350 -0.025 0.000 0.278 332 E C 0.660 177.181 176.600 -0.132 0.000 1.049 332 E CA -0.177 56.173 56.400 -0.084 0.000 0.876 332 E CB 1.371 31.016 29.700 -0.092 0.000 1.035 332 E HN 0.623 nan 8.360 nan 0.000 0.419 333 V N 2.827 122.619 119.914 -0.203 0.000 3.635 333 V HA 0.296 4.402 4.120 -0.025 0.000 0.266 333 V C -0.179 175.465 176.094 -0.750 0.000 1.316 333 V CA -0.119 61.924 62.300 -0.429 0.000 1.060 333 V CB -0.360 31.155 31.823 -0.512 0.000 0.820 333 V HN 0.623 nan 8.190 nan 0.000 0.447 334 Y N 2.485 122.388 120.300 -0.662 0.000 2.457 334 Y HA 0.807 5.341 4.550 -0.028 0.000 0.343 334 Y C -3.019 172.710 175.900 -0.286 0.000 0.994 334 Y CA -2.562 55.176 58.100 -0.603 0.000 1.031 334 Y CB 2.913 40.990 38.460 -0.639 0.000 1.246 334 Y HN -0.044 nan 8.280 nan 0.000 0.449 335 P HA 0.264 nan 4.420 nan 0.000 0.276 335 P C -2.574 174.346 177.300 -0.633 0.000 1.261 335 P CA -1.102 61.173 63.100 -1.375 0.000 0.800 335 P CB 0.462 31.623 31.700 -0.899 0.000 1.066 353 E N 0.350 120.568 120.200 0.031 0.000 2.051 353 E HA -0.193 4.143 4.350 -0.025 0.000 0.192 353 E C 1.621 178.261 176.600 0.067 0.000 0.991 353 E CA 1.899 58.324 56.400 0.042 0.000 0.799 353 E CB -0.346 29.384 29.700 0.049 0.000 0.748 353 E HN 0.810 nan 8.360 nan 0.000 0.449 354 H N -0.125 118.959 119.070 0.023 0.000 2.389 354 H HA -0.070 4.473 4.556 -0.022 0.000 0.299 354 H C 1.802 177.161 175.328 0.052 0.000 1.081 354 H CA 1.064 57.141 56.048 0.047 0.000 1.345 354 H CB -0.028 29.782 29.762 0.080 0.000 1.393 354 H HN 0.019 nan 8.280 nan 0.000 0.520 355 L N 0.878 122.115 121.223 0.023 0.000 2.265 355 L HA -0.083 4.242 4.340 -0.025 0.000 0.215 355 L C 2.152 178.984 176.870 -0.064 0.000 1.117 355 L CA 1.351 56.179 54.840 -0.020 0.000 0.782 355 L CB -0.679 41.375 42.059 -0.008 0.000 0.914 355 L HN 0.349 nan 8.230 nan 0.000 0.441 356 R N -0.581 119.883 120.500 -0.060 0.000 2.189 356 R HA 0.011 4.336 4.340 -0.025 0.000 0.223 356 R C 1.165 177.424 176.300 -0.068 0.000 1.092 356 R CA 0.591 56.658 56.100 -0.056 0.000 0.989 356 R CB -0.520 29.758 30.300 -0.036 0.000 0.876 356 R HN 0.408 nan 8.270 nan 0.000 0.457 357 G N 1.821 110.553 108.800 -0.113 0.000 2.614 357 G HA2 -0.066 3.880 3.960 -0.025 0.000 0.239 357 G HA3 -0.066 3.880 3.960 -0.025 0.000 0.239 357 G C 0.319 175.172 174.900 -0.078 0.000 1.240 357 G CA -0.192 44.842 45.100 -0.110 0.000 0.842 357 G HN 0.223 nan 8.290 nan 0.000 0.584 358 D N -0.895 119.478 120.400 -0.045 0.000 2.347 358 D HA -0.032 4.593 4.640 -0.025 0.000 0.213 358 D C 0.420 176.716 176.300 -0.007 0.000 0.985 358 D CA 0.610 54.601 54.000 -0.015 0.000 0.879 358 D CB 0.241 41.040 40.800 -0.001 0.000 0.919 358 D HN 0.532 nan 8.370 nan 0.000 0.526 359 E N 0.141 120.324 120.200 -0.029 0.000 2.218 359 E HA 0.478 4.814 4.350 -0.025 0.000 0.263 359 E C -1.231 175.352 176.600 -0.028 0.000 0.879 359 E CA -0.806 55.597 56.400 0.004 0.000 0.762 359 E CB 2.932 32.650 29.700 0.030 0.000 1.166 359 E HN -0.135 nan 8.360 nan 0.000 0.415 360 V N 3.298 123.237 119.914 0.042 0.000 2.495 360 V HA 0.316 4.422 4.120 -0.025 0.000 0.298 360 V C -0.215 176.019 176.094 0.234 0.000 1.031 360 V CA -0.804 61.572 62.300 0.126 0.000 0.871 360 V CB 1.942 33.850 31.823 0.142 0.000 0.988 360 V HN 0.426 nan 8.190 nan 0.000 0.432 361 V N 6.227 126.385 119.914 0.407 0.000 2.435 361 V HA 0.540 4.645 4.120 -0.025 0.000 0.290 361 V C -0.232 175.860 176.094 -0.004 0.000 1.030 361 V CA -0.455 61.929 62.300 0.141 0.000 0.881 361 V CB 1.734 33.608 31.823 0.085 0.000 0.983 361 V HN 0.664 nan 8.190 nan 0.000 0.445 362 I N 3.792 124.276 120.570 -0.143 0.000 2.382 362 I HA 0.600 4.755 4.170 -0.025 0.000 0.286 362 I C 0.624 176.603 176.117 -0.231 0.000 1.002 362 I CA -0.257 60.832 61.300 -0.351 0.000 1.135 362 I CB 1.781 39.525 38.000 -0.426 0.000 1.288 362 I HN 0.731 nan 8.210 nan 0.000 0.448 363 G N 7.108 115.777 108.800 -0.218 0.000 2.379 363 G HA2 0.818 4.763 3.960 -0.025 0.000 0.327 363 G HA3 0.818 4.763 3.960 -0.025 0.000 0.327 363 G C -0.862 173.961 174.900 -0.129 0.000 1.145 363 G CA -0.403 44.611 45.100 -0.142 0.000 0.905 363 G HN 0.495 nan 8.290 nan 0.000 0.466 364 I N 1.419 121.934 120.570 -0.092 0.000 2.569 364 I HA 0.324 4.480 4.170 -0.025 0.000 0.290 364 I C -1.359 174.733 176.117 -0.041 0.000 1.088 364 I CA -0.729 60.532 61.300 -0.065 0.000 1.047 364 I CB 2.741 40.701 38.000 -0.066 0.000 1.237 364 I HN 0.353 nan 8.210 nan 0.000 0.421 365 D N 6.237 126.623 120.400 -0.023 0.000 2.649 365 D HA 0.381 5.006 4.640 -0.025 0.000 0.249 365 D C 0.106 176.407 176.300 0.001 0.000 1.112 365 D CA -0.403 53.588 54.000 -0.014 0.000 0.850 365 D CB 2.352 43.141 40.800 -0.017 0.000 1.399 365 D HN 0.478 nan 8.370 nan 0.000 0.503 366 L N 2.751 123.974 121.223 0.001 0.000 2.529 366 L HA 0.214 4.539 4.340 -0.025 0.000 0.223 366 L C 1.398 178.274 176.870 0.010 0.000 1.113 366 L CA 0.205 55.050 54.840 0.007 0.000 0.861 366 L CB -0.126 41.934 42.059 0.002 0.000 1.012 366 L HN 0.660 nan 8.230 nan 0.000 0.461 367 A N 0.474 123.296 122.820 0.004 0.000 2.640 367 A HA -0.233 4.072 4.320 -0.025 0.000 0.300 367 A C 1.031 178.617 177.584 0.003 0.000 1.499 367 A CA 1.135 53.173 52.037 0.002 0.000 0.759 367 A CB -2.032 16.969 19.000 0.003 0.000 1.048 367 A HN 0.502 nan 8.150 nan 0.000 0.450 368 I N -2.452 118.119 120.570 0.002 0.000 2.900 368 I HA 0.448 4.603 4.170 -0.025 0.000 0.251 368 I C 1.641 177.758 176.117 0.000 0.000 1.102 368 I CA 1.005 62.306 61.300 0.002 0.000 1.457 368 I CB -0.066 37.935 38.000 0.002 0.000 1.285 368 I HN 0.725 nan 8.210 nan 0.000 0.459 369 A N -0.249 122.571 122.820 0.000 0.000 3.865 369 A HA 0.325 4.630 4.320 -0.025 0.000 0.150 369 A C -0.558 177.026 177.584 -0.000 0.000 0.996 369 A CA -0.174 51.863 52.037 -0.000 0.000 1.746 369 A CB 0.017 19.018 19.000 0.001 0.000 2.443 369 A HN 0.092 nan 8.150 nan 0.000 1.021 370 D N 0.269 120.670 120.400 0.002 0.000 2.469 370 D HA 0.254 4.879 4.640 -0.025 0.000 0.213 370 D C 0.732 177.036 176.300 0.007 0.000 1.135 370 D CA 0.673 54.673 54.000 0.001 0.000 0.834 370 D CB 0.417 41.216 40.800 -0.002 0.000 1.009 370 D HN 0.630 nan 8.370 nan 0.000 0.507 371 G N 0.907 109.716 108.800 0.015 0.000 2.353 371 G HA2 0.399 4.344 3.960 -0.025 0.000 0.239 371 G HA3 0.399 4.344 3.960 -0.025 0.000 0.239 371 G C -0.246 174.679 174.900 0.041 0.000 1.295 371 G CA 0.121 45.241 45.100 0.033 0.000 0.884 371 G HN 0.165 nan 8.290 nan 0.000 0.537 372 A N 1.485 124.345 122.820 0.067 0.000 2.488 372 A HA 0.807 5.112 4.320 -0.025 0.000 0.298 372 A C -1.516 176.138 177.584 0.116 0.000 1.044 372 A CA -0.567 51.502 52.037 0.053 0.000 0.693 372 A CB 1.523 20.516 19.000 -0.013 0.000 1.272 372 A HN 0.885 nan 8.150 nan 0.000 0.402 373 F N 0.492 120.412 119.950 -0.050 0.000 2.635 373 F HA 0.553 5.068 4.527 -0.019 0.000 0.314 373 F C -0.233 175.509 175.800 -0.096 0.000 1.119 373 F CA 0.164 58.130 58.000 -0.057 0.000 1.000 373 F CB 2.417 41.387 39.000 -0.050 0.000 1.278 373 F HN 0.515 nan 8.300 nan 0.000 0.446 374 T N 4.814 119.272 114.554 -0.159 0.000 2.794 374 T HA 0.665 5.000 4.350 -0.025 0.000 0.280 374 T C -0.668 173.928 174.700 -0.173 0.000 0.987 374 T CA -0.554 61.428 62.100 -0.198 0.000 0.993 374 T CB 1.260 69.950 68.868 -0.297 0.000 0.939 374 T HN 0.538 nan 8.240 nan 0.000 0.449 375 V N 1.249 120.998 119.914 -0.275 0.000 3.103 375 V HA 0.834 4.940 4.120 -0.025 0.000 0.318 375 V C -1.754 173.982 176.094 -0.597 0.000 1.114 375 V CA -1.146 60.996 62.300 -0.263 0.000 1.020 375 V CB 1.462 33.267 31.823 -0.030 0.000 1.085 375 V HN 0.811 nan 8.190 nan 0.000 0.446 376 Y N 0.131 120.443 120.300 0.020 0.000 2.442 376 Y HA 0.913 5.449 4.550 -0.025 0.000 0.344 376 Y C 0.587 176.487 175.900 0.001 0.000 0.976 376 Y CA 0.122 58.222 58.100 0.000 0.000 1.040 376 Y CB 2.485 40.931 38.460 -0.024 0.000 1.228 376 Y HN 1.176 nan 8.280 nan 0.000 0.451 377 G N -0.093 108.790 108.800 0.139 0.000 2.753 377 G HA2 0.639 4.584 3.960 -0.025 0.000 0.303 377 G HA3 0.639 4.584 3.960 -0.025 0.000 0.303 377 G C -1.252 173.691 174.900 0.071 0.000 1.242 377 G CA -0.314 44.833 45.100 0.078 0.000 0.810 377 G HN 1.082 nan 8.290 nan 0.000 0.515 378 C N -0.742 118.582 119.300 0.039 0.000 3.336 378 C HA 0.821 5.266 4.460 -0.025 0.000 0.339 378 C C -0.737 174.268 174.990 0.025 0.000 1.468 378 C CA -0.399 58.644 59.018 0.042 0.000 1.287 378 C CB 1.249 29.014 27.740 0.041 0.000 1.682 378 C HN 0.994 nan 8.230 nan 0.000 0.451 379 D N 0.624 121.051 120.400 0.046 0.000 2.384 379 D HA 0.440 5.065 4.640 -0.025 0.000 0.244 379 D C -0.654 175.620 176.300 -0.043 0.000 1.251 379 D CA -0.267 53.761 54.000 0.047 0.000 0.961 379 D CB 0.591 41.480 40.800 0.148 0.000 1.116 379 D HN 0.676 nan 8.370 nan 0.000 0.484 380 L N 0.447 121.616 121.223 -0.089 0.000 2.296 380 L HA 0.475 4.800 4.340 -0.025 0.000 0.286 380 L C -0.262 176.393 176.870 -0.359 0.000 1.023 380 L CA -0.046 54.678 54.840 -0.193 0.000 0.812 380 L CB 1.140 43.096 42.059 -0.170 0.000 1.223 380 L HN 0.751 nan 8.230 nan 0.000 0.421 381 T N -0.146 114.213 114.554 -0.325 0.000 2.916 381 T HA 0.440 4.775 4.350 -0.025 0.000 0.292 381 T C 0.672 175.282 174.700 -0.151 0.000 1.064 381 T CA -0.650 61.156 62.100 -0.489 0.000 1.011 381 T CB 1.268 69.948 68.868 -0.314 0.000 1.152 381 T HN 0.652 nan 8.240 nan 0.000 0.510 382 E N 0.961 121.092 120.200 -0.114 0.000 2.160 382 E HA -0.094 4.241 4.350 -0.025 0.000 0.195 382 E C 2.189 178.797 176.600 0.014 0.000 0.991 382 E CA 1.239 57.633 56.400 -0.010 0.000 0.810 382 E CB -0.576 29.136 29.700 0.020 0.000 0.742 382 E HN 0.894 nan 8.360 nan 0.000 0.466 383 G N 0.842 109.651 108.800 0.014 0.000 2.446 383 G HA2 -0.323 3.622 3.960 -0.025 0.000 0.217 383 G HA3 -0.323 3.622 3.960 -0.025 0.000 0.217 383 G C 1.393 176.309 174.900 0.026 0.000 1.168 383 G CA 0.910 46.023 45.100 0.022 0.000 0.771 383 G HN 0.294 nan 8.290 nan 0.000 0.551 384 Y N 1.180 121.452 120.300 -0.047 0.000 2.114 384 Y HA -0.211 4.325 4.550 -0.024 0.000 0.282 384 Y C 2.898 178.781 175.900 -0.028 0.000 1.165 384 Y CA 2.025 60.103 58.100 -0.036 0.000 1.148 384 Y CB -0.323 38.109 38.460 -0.047 0.000 0.972 384 Y HN 0.050 nan 8.280 nan 0.000 0.504 385 V N 0.331 120.315 119.914 0.117 0.000 2.307 385 V HA -0.287 3.818 4.120 -0.025 0.000 0.245 385 V C 2.469 178.540 176.094 -0.039 0.000 1.045 385 V CA 2.243 64.574 62.300 0.052 0.000 1.024 385 V CB -0.705 31.162 31.823 0.074 0.000 0.651 385 V HN 0.299 nan 8.190 nan 0.000 0.449 386 R N -0.386 120.096 120.500 -0.030 0.000 2.070 386 R HA -0.145 4.180 4.340 -0.025 0.000 0.233 386 R C 2.397 178.656 176.300 -0.069 0.000 1.137 386 R CA 1.857 57.935 56.100 -0.037 0.000 0.945 386 R CB -0.480 29.809 30.300 -0.018 0.000 0.845 386 R HN 0.473 nan 8.270 nan 0.000 0.430 387 L N 0.968 122.133 121.223 -0.097 0.000 1.990 387 L HA -0.268 4.057 4.340 -0.025 0.000 0.213 387 L C 1.390 178.168 176.870 -0.153 0.000 1.072 387 L CA 1.757 56.525 54.840 -0.120 0.000 0.755 387 L CB -0.300 41.673 42.059 -0.143 0.000 0.889 387 L HN 0.319 nan 8.230 nan 0.000 0.432 388 N N -0.986 117.567 118.700 -0.244 0.000 2.467 388 N HA -0.046 4.679 4.740 -0.025 0.000 0.184 388 N C 1.635 177.069 175.510 -0.127 0.000 1.106 388 N CA 0.925 53.833 53.050 -0.237 0.000 0.892 388 N CB 0.375 38.603 38.487 -0.431 0.000 0.969 388 N HN 0.327 nan 8.380 nan 0.000 0.454 389 S N 0.146 115.790 115.700 -0.092 0.000 2.470 389 S HA 0.118 4.573 4.470 -0.025 0.000 0.222 389 S C 0.769 175.345 174.600 -0.040 0.000 1.024 389 S CA 0.328 58.498 58.200 -0.049 0.000 0.931 389 S CB 0.830 64.012 63.200 -0.030 0.000 0.791 389 S HN 0.323 nan 8.310 nan 0.000 0.513 390 E N 0.000 120.172 120.200 -0.046 0.000 2.725 390 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 390 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 390 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440