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_F 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 EGYVRLNSEY T 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 -0.043 0.000 0.813 182 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 183 L N 2.588 123.714 121.223 -0.163 0.000 2.356 183 L HA 0.678 5.020 4.340 0.002 0.000 0.277 183 L C -0.241 176.306 176.870 -0.539 0.000 0.996 183 L CA -0.314 54.331 54.840 -0.326 0.000 0.822 183 L CB 2.198 44.214 42.059 -0.072 0.000 1.256 183 L HN 0.447 nan 8.230 nan 0.000 0.413 184 T N 2.673 116.661 114.554 -0.942 0.000 2.952 184 T HA 0.728 5.080 4.350 0.002 0.000 0.305 184 T C -1.478 172.551 174.700 -1.117 0.000 1.064 184 T CA -0.260 61.294 62.100 -0.911 0.000 1.008 184 T CB 0.849 69.179 68.868 -0.896 0.000 1.078 184 T HN 0.228 nan 8.240 nan 0.000 0.459 185 F N 3.668 123.430 119.950 -0.314 0.000 2.547 185 F HA 0.722 5.250 4.527 0.002 0.000 0.316 185 F C -0.808 174.808 175.800 -0.308 0.000 1.121 185 F CA -1.049 56.875 58.000 -0.127 0.000 0.911 185 F CB 1.601 40.620 39.000 0.032 0.000 1.179 185 F HN 0.447 nan 8.300 nan 0.000 0.443 186 F N 1.761 121.894 119.950 0.305 0.000 2.495 186 F HA 0.805 5.333 4.527 0.002 0.000 0.327 186 F C -0.063 175.932 175.800 0.324 0.000 1.103 186 F CA -0.968 57.193 58.000 0.269 0.000 0.949 186 F CB 2.099 41.247 39.000 0.247 0.000 1.142 186 F HN 0.558 nan 8.300 nan 0.000 0.457 187 A N 1.786 124.869 122.820 0.439 0.000 2.359 187 A HA 0.742 5.063 4.320 0.002 0.000 0.303 187 A C -0.839 176.921 177.584 0.293 0.000 1.066 187 A CA -0.617 51.625 52.037 0.342 0.000 0.730 187 A CB 1.711 20.835 19.000 0.206 0.000 1.211 187 A HN 0.659 nan 8.150 nan 0.000 0.439 188 T N 0.375 115.088 114.554 0.264 0.000 2.909 188 T HA 0.478 4.829 4.350 0.002 0.000 0.299 188 T C -0.358 174.421 174.700 0.132 0.000 1.073 188 T CA -0.070 62.167 62.100 0.229 0.000 0.999 188 T CB 1.212 70.281 68.868 0.335 0.000 1.098 188 T HN 0.668 nan 8.240 nan 0.000 0.477 189 D N 2.083 122.545 120.400 0.104 0.000 2.328 189 D HA 0.298 4.939 4.640 0.002 0.000 0.226 189 D C 0.944 177.262 176.300 0.031 0.000 1.066 189 D CA -0.240 53.794 54.000 0.057 0.000 0.861 189 D CB -0.344 40.485 40.800 0.050 0.000 0.912 189 D HN 0.636 nan 8.370 nan 0.000 0.521 190 A N 0.839 123.674 122.820 0.025 0.000 2.531 190 A HA 0.150 4.471 4.320 0.002 0.000 0.236 190 A C 0.477 178.002 177.584 -0.098 0.000 1.062 190 A CA -0.285 51.721 52.037 -0.052 0.000 0.760 190 A CB 0.102 18.999 19.000 -0.172 0.000 0.995 190 A HN 0.288 nan 8.150 nan 0.000 0.501 191 R N 2.058 122.507 120.500 -0.086 0.000 2.294 191 R HA 0.635 4.976 4.340 0.002 0.000 0.319 191 R C -1.402 174.820 176.300 -0.129 0.000 0.984 191 R CA -0.335 55.711 56.100 -0.090 0.000 0.861 191 R CB 0.354 30.625 30.300 -0.049 0.000 1.104 191 R HN 0.716 nan 8.270 nan 0.000 0.451 192 L N 2.494 123.626 121.223 -0.151 0.000 2.354 192 L HA 0.316 4.657 4.340 0.002 0.000 0.264 192 L C -0.608 176.205 176.870 -0.094 0.000 1.008 192 L CA -1.199 53.545 54.840 -0.160 0.000 0.819 192 L CB 2.112 44.008 42.059 -0.272 0.000 1.339 192 L HN 0.662 nan 8.230 nan 0.000 0.420 193 D N 2.484 122.845 120.400 -0.065 0.000 2.434 193 D HA 0.056 4.697 4.640 0.002 0.000 0.252 193 D C -1.683 174.592 176.300 -0.042 0.000 1.185 193 D CA -0.899 53.077 54.000 -0.040 0.000 0.886 193 D CB 1.240 42.027 40.800 -0.022 0.000 1.148 193 D HN 0.172 nan 8.370 nan 0.000 0.483 194 P HA -0.208 nan 4.420 nan 0.000 0.216 194 P C 0.888 178.176 177.300 -0.019 0.000 1.153 194 P CA 1.721 64.800 63.100 -0.035 0.000 0.858 194 P CB 0.053 31.737 31.700 -0.027 0.000 0.789 195 A N -0.152 122.663 122.820 -0.009 0.000 1.873 195 A HA -0.225 4.097 4.320 0.002 0.000 0.215 195 A C 2.172 179.765 177.584 0.015 0.000 1.186 195 A CA 1.734 53.774 52.037 0.004 0.000 0.616 195 A CB -1.293 17.710 19.000 0.005 0.000 0.823 195 A HN 0.169 nan 8.150 nan 0.000 0.442 196 E N -0.688 119.518 120.200 0.010 0.000 2.118 196 E HA -0.263 4.088 4.350 0.002 0.000 0.195 196 E C 2.247 178.872 176.600 0.040 0.000 0.992 196 E CA 1.377 57.792 56.400 0.024 0.000 0.804 196 E CB -0.164 29.546 29.700 0.016 0.000 0.741 196 E HN 0.796 nan 8.360 nan 0.000 0.458 197 Q N 0.738 120.547 119.800 0.015 0.000 2.084 197 Q HA -0.218 4.124 4.340 0.002 0.000 0.202 197 Q C 1.321 177.372 176.000 0.086 0.000 0.978 197 Q CA 1.644 57.461 55.803 0.024 0.000 0.844 197 Q CB 0.124 28.827 28.738 -0.058 0.000 0.898 197 Q HN 0.215 nan 8.270 nan 0.000 0.426 198 D N 0.062 120.497 120.400 0.059 0.000 2.117 198 D HA -0.142 4.500 4.640 0.002 0.000 0.197 198 D C 1.987 178.374 176.300 0.145 0.000 0.987 198 D CA 0.967 55.029 54.000 0.103 0.000 0.829 198 D CB -0.183 40.651 40.800 0.057 0.000 0.961 198 D HN 0.250 nan 8.370 nan 0.000 0.460 199 R N 0.574 121.132 120.500 0.098 0.000 2.080 199 R HA -0.085 4.256 4.340 0.002 0.000 0.236 199 R C 2.514 178.874 176.300 0.100 0.000 1.137 199 R CA 0.973 57.123 56.100 0.084 0.000 0.943 199 R CB -0.493 29.841 30.300 0.057 0.000 0.846 199 R HN 0.269 nan 8.270 nan 0.000 0.431 200 L N -0.898 120.398 121.223 0.122 0.000 2.093 200 L HA -0.089 4.253 4.340 0.002 0.000 0.208 200 L C 2.160 179.119 176.870 0.149 0.000 1.085 200 L CA 1.598 56.514 54.840 0.126 0.000 0.755 200 L CB -0.820 41.331 42.059 0.154 0.000 0.904 200 L HN 0.076 nan 8.230 nan 0.000 0.435 201 F N 1.885 121.866 119.950 0.052 0.000 2.095 201 F HA -0.197 4.332 4.527 0.002 0.000 0.298 201 F C 2.779 178.597 175.800 0.030 0.000 1.104 201 F CA 1.860 59.877 58.000 0.028 0.000 1.232 201 F CB -0.290 38.721 39.000 0.019 0.000 0.987 201 F HN 0.005 nan 8.300 nan 0.000 0.475 202 R N -0.164 120.350 120.500 0.024 0.000 2.081 202 R HA -0.129 4.213 4.340 0.002 0.000 0.235 202 R C 2.428 178.694 176.300 -0.057 0.000 1.131 202 R CA 1.663 57.733 56.100 -0.050 0.000 0.960 202 R CB -0.349 29.982 30.300 0.052 0.000 0.856 202 R HN 0.280 nan 8.270 nan 0.000 0.436 203 R N 0.000 120.495 120.500 -0.009 0.000 2.083 203 R HA -0.127 4.215 4.340 0.002 0.000 0.237 203 R C 2.304 178.602 176.300 -0.002 0.000 1.137 203 R CA 1.633 57.737 56.100 0.006 0.000 0.951 203 R CB -0.494 29.815 30.300 0.014 0.000 0.851 203 R HN 0.092 nan 8.270 nan 0.000 0.434 204 V N 1.109 121.001 119.914 -0.035 0.000 2.270 204 V HA -0.275 3.847 4.120 0.002 0.000 0.245 204 V C 2.469 178.519 176.094 -0.074 0.000 1.043 204 V CA 1.530 63.820 62.300 -0.016 0.000 1.014 204 V CB -0.375 31.410 31.823 -0.063 0.000 0.645 204 V HN 0.267 nan 8.190 nan 0.000 0.447 205 M N -0.159 119.309 119.600 -0.219 0.000 2.089 205 M HA -0.238 4.244 4.480 0.002 0.000 0.257 205 M C 2.000 178.303 176.300 0.005 0.000 1.071 205 M CA 1.868 57.083 55.300 -0.142 0.000 1.096 205 M CB -1.554 30.848 32.600 -0.330 0.000 1.330 205 M HN 0.353 nan 8.290 nan 0.000 0.403 206 D N -0.468 119.940 120.400 0.014 0.000 2.182 206 D HA -0.124 4.517 4.640 0.002 0.000 0.201 206 D C 1.978 178.407 176.300 0.215 0.000 0.986 206 D CA 0.913 54.973 54.000 0.101 0.000 0.847 206 D CB -0.144 40.716 40.800 0.099 0.000 0.942 206 D HN 0.289 nan 8.370 nan 0.000 0.467 207 R N -0.085 120.511 120.500 0.160 0.000 2.317 207 R HA 0.085 4.427 4.340 0.002 0.000 0.208 207 R C 1.399 177.756 176.300 0.096 0.000 0.914 207 R CA 0.479 56.668 56.100 0.149 0.000 1.060 207 R CB 0.507 30.859 30.300 0.088 0.000 1.015 207 R HN 0.369 nan 8.270 nan 0.000 0.498 208 T N -3.668 110.894 114.554 0.013 0.000 3.413 208 T HA 0.115 4.466 4.350 0.002 0.000 0.187 208 T C 1.523 176.104 174.700 -0.198 0.000 0.961 208 T CA -0.238 61.747 62.100 -0.191 0.000 1.085 208 T CB -0.592 68.018 68.868 -0.430 0.000 1.345 208 T HN -0.085 nan 8.240 nan 0.000 0.326 209 F N 2.916 122.861 119.950 -0.008 0.000 2.216 209 F HA 0.212 4.741 4.527 0.003 0.000 0.300 209 F C 1.917 177.731 175.800 0.023 0.000 1.085 209 F CA 0.782 58.783 58.000 0.002 0.000 1.326 209 F CB -0.629 38.362 39.000 -0.015 0.000 1.027 209 F HN 0.222 nan 8.300 nan 0.000 0.497 210 N N -0.141 118.660 118.700 0.169 0.000 2.362 210 N HA 0.175 4.916 4.740 0.002 0.000 0.204 210 N C 0.834 176.408 175.510 0.107 0.000 1.166 210 N CA 0.562 53.679 53.050 0.112 0.000 0.831 210 N CB 0.210 38.745 38.487 0.081 0.000 1.008 210 N HN 0.183 nan 8.380 nan 0.000 0.472 211 A N -0.658 122.248 122.820 0.143 0.000 2.609 211 A HA 0.300 4.621 4.320 0.002 0.000 0.286 211 A C -0.050 177.649 177.584 0.191 0.000 1.138 211 A CA -0.240 51.919 52.037 0.205 0.000 0.960 211 A CB 0.666 19.876 19.000 0.350 0.000 1.208 211 A HN 0.039 nan 8.150 nan 0.000 0.541 212 V N -0.375 119.619 119.914 0.133 0.000 2.789 212 V HA 0.819 4.941 4.120 0.002 0.000 0.311 212 V C -1.066 175.081 176.094 0.087 0.000 1.073 212 V CA -0.206 62.171 62.300 0.129 0.000 0.921 212 V CB 2.142 34.019 31.823 0.088 0.000 1.009 212 V HN 0.287 nan 8.190 nan 0.000 0.426 213 S N 5.682 121.426 115.700 0.074 0.000 2.649 213 S HA 0.496 4.967 4.470 0.002 0.000 0.274 213 S C 0.180 174.800 174.600 0.035 0.000 1.176 213 S CA -0.659 57.569 58.200 0.046 0.000 0.988 213 S CB 1.255 64.469 63.200 0.023 0.000 1.071 213 S HN 0.586 nan 8.310 nan 0.000 0.478 214 I N 3.143 123.735 120.570 0.036 0.000 2.429 214 I HA 0.159 4.330 4.170 0.002 0.000 0.247 214 I C 1.101 177.188 176.117 -0.049 0.000 1.099 214 I CA 1.054 62.364 61.300 0.017 0.000 1.422 214 I CB -0.651 37.391 38.000 0.070 0.000 1.112 214 I HN 0.805 nan 8.210 nan 0.000 0.430 215 D N -1.559 118.831 120.400 -0.016 0.000 2.672 215 D HA -0.004 4.637 4.640 0.002 0.000 0.287 215 D C 0.831 177.129 176.300 -0.004 0.000 1.559 215 D CA 0.897 54.864 54.000 -0.054 0.000 0.796 215 D CB -0.512 40.300 40.800 0.020 0.000 1.181 215 D HN 0.255 nan 8.370 nan 0.000 0.458 216 T N -2.598 111.958 114.554 0.003 0.000 8.089 216 T HA -0.289 4.062 4.350 0.002 0.000 0.315 216 T C -0.195 174.519 174.700 0.024 0.000 2.025 216 T CA 1.457 63.562 62.100 0.009 0.000 3.021 216 T CB -2.186 66.680 68.868 -0.003 0.000 2.356 216 T HN 0.235 nan 8.240 nan 0.000 1.220 217 D N 2.711 123.136 120.400 0.041 0.000 2.713 217 D HA 0.264 4.905 4.640 0.002 0.000 0.229 217 D C 0.208 176.534 176.300 0.043 0.000 1.136 217 D CA 0.234 54.263 54.000 0.048 0.000 1.010 217 D CB 0.393 41.235 40.800 0.070 0.000 1.084 217 D HN 0.571 nan 8.370 nan 0.000 0.495 218 T N 1.009 115.583 114.554 0.033 0.000 2.656 218 T HA -0.026 4.326 4.350 0.002 0.000 0.263 218 T C 1.060 175.778 174.700 0.030 0.000 1.017 218 T CA 0.292 62.410 62.100 0.031 0.000 1.216 218 T CB 0.062 68.944 68.868 0.023 0.000 0.989 218 T HN 0.273 nan 8.240 nan 0.000 0.507 219 S N 2.837 118.556 115.700 0.031 0.000 2.634 219 S HA 0.190 4.661 4.470 0.002 0.000 0.261 219 S C 1.540 176.154 174.600 0.024 0.000 1.271 219 S CA -0.172 58.045 58.200 0.028 0.000 0.985 219 S CB 0.770 63.986 63.200 0.028 0.000 0.968 219 S HN 0.759 nan 8.310 nan 0.000 0.568 220 T N -1.432 113.136 114.554 0.023 0.000 3.169 220 T HA 0.285 4.636 4.350 0.002 0.000 0.250 220 T C 0.730 175.444 174.700 0.023 0.000 1.111 220 T CA 0.185 62.298 62.100 0.022 0.000 1.010 220 T CB -0.305 68.576 68.868 0.021 0.000 0.984 220 T HN 0.478 nan 8.240 nan 0.000 0.537 221 S N 0.244 115.957 115.700 0.022 0.000 2.820 221 S HA 0.180 4.651 4.470 0.002 0.000 0.265 221 S C -0.609 174.000 174.600 0.015 0.000 1.043 221 S CA -0.579 57.636 58.200 0.024 0.000 1.245 221 S CB 0.338 63.555 63.200 0.029 0.000 1.187 221 S HN 0.404 nan 8.310 nan 0.000 0.673 222 D N 3.499 123.903 120.400 0.006 0.000 2.531 222 D HA 0.224 4.865 4.640 0.002 0.000 0.239 222 D C -0.186 176.096 176.300 -0.031 0.000 1.144 222 D CA 1.200 55.189 54.000 -0.018 0.000 0.869 222 D CB 0.549 41.345 40.800 -0.006 0.000 1.160 222 D HN 0.060 nan 8.370 nan 0.000 0.484 223 T N 1.044 115.546 114.554 -0.087 0.000 2.991 223 T HA 0.671 5.022 4.350 0.002 0.000 0.303 223 T C -0.772 173.776 174.700 -0.254 0.000 1.015 223 T CA -0.723 61.321 62.100 -0.093 0.000 1.007 223 T CB 1.696 70.559 68.868 -0.009 0.000 1.034 223 T HN 0.351 nan 8.240 nan 0.000 0.446 224 A N 2.893 125.623 122.820 -0.150 0.000 2.359 224 A HA 0.855 5.176 4.320 0.002 0.000 0.303 224 A C -0.955 176.696 177.584 0.112 0.000 1.066 224 A CA -0.627 51.323 52.037 -0.145 0.000 0.730 224 A CB 1.082 20.019 19.000 -0.105 0.000 1.211 224 A HN 0.676 nan 8.150 nan 0.000 0.439 225 V N 2.295 122.246 119.914 0.061 0.000 2.789 225 V HA 0.643 4.764 4.120 0.002 0.000 0.311 225 V C -1.024 175.024 176.094 -0.078 0.000 1.073 225 V CA -0.631 61.603 62.300 -0.110 0.000 0.921 225 V CB 1.816 33.560 31.823 -0.132 0.000 1.009 225 V HN 0.898 nan 8.190 nan 0.000 0.426 226 L N 3.982 124.889 121.223 -0.527 0.000 2.356 226 L HA 0.754 5.096 4.340 0.002 0.000 0.277 226 L C -1.374 175.254 176.870 -0.402 0.000 0.996 226 L CA 0.041 54.730 54.840 -0.251 0.000 0.822 226 L CB 1.206 43.089 42.059 -0.295 0.000 1.256 226 L HN 0.480 nan 8.230 nan 0.000 0.413 227 F N 4.354 124.340 119.950 0.060 0.000 2.436 227 F HA 0.775 5.303 4.527 0.002 0.000 0.340 227 F C 0.417 176.235 175.800 0.031 0.000 1.113 227 F CA -0.534 57.479 58.000 0.021 0.000 1.022 227 F CB 1.988 41.007 39.000 0.032 0.000 1.128 227 F HN 0.613 nan 8.300 nan 0.000 0.466 228 A N 3.363 126.274 122.820 0.150 0.000 2.363 228 A HA 0.552 4.874 4.320 0.002 0.000 0.296 228 A C -0.776 176.832 177.584 0.039 0.000 1.237 228 A CA -0.812 51.255 52.037 0.049 0.000 0.773 228 A CB 0.218 19.165 19.000 -0.087 0.000 1.153 228 A HN 0.747 nan 8.150 nan 0.000 0.473 229 N N 1.160 119.888 118.700 0.046 0.000 2.458 229 N HA 0.503 5.245 4.740 0.002 0.000 0.271 229 N C 0.862 176.373 175.510 0.002 0.000 1.210 229 N CA -0.081 52.983 53.050 0.023 0.000 0.978 229 N CB 0.993 39.492 38.487 0.021 0.000 1.206 229 N HN 0.269 nan 8.380 nan 0.000 0.536 230 G N -0.758 108.040 108.800 -0.003 0.000 3.042 230 G HA2 0.079 4.040 3.960 0.002 0.000 0.212 230 G HA3 0.079 4.040 3.960 0.002 0.000 0.212 230 G C 1.010 175.908 174.900 -0.004 0.000 1.166 230 G CA -0.194 44.899 45.100 -0.011 0.000 0.767 230 G HN 0.505 nan 8.290 nan 0.000 0.546 231 L N 0.233 121.459 121.223 0.004 0.000 2.191 231 L HA -0.026 4.315 4.340 0.002 0.000 0.212 231 L C 2.882 179.759 176.870 0.011 0.000 1.103 231 L CA 1.101 55.945 54.840 0.007 0.000 0.769 231 L CB -0.118 41.946 42.059 0.008 0.000 0.908 231 L HN 0.301 nan 8.230 nan 0.000 0.438 232 A N -0.391 122.439 122.820 0.016 0.000 2.275 232 A HA 0.454 4.776 4.320 0.002 0.000 0.212 232 A C 1.197 178.791 177.584 0.015 0.000 1.201 232 A CA 0.569 52.619 52.037 0.021 0.000 0.843 232 A CB -0.215 18.806 19.000 0.035 0.000 0.873 232 A HN 0.445 nan 8.150 nan 0.000 0.492 233 G N -0.557 108.246 108.800 0.005 0.000 2.757 233 G HA2 -0.133 3.828 3.960 0.002 0.000 0.638 233 G HA3 -0.133 3.828 3.960 0.002 0.000 0.638 233 G C -0.490 174.407 174.900 -0.005 0.000 1.344 233 G CA -0.300 44.800 45.100 0.000 0.000 0.855 233 G HN 0.468 nan 8.290 nan 0.000 0.537 234 E N -1.307 118.888 120.200 -0.007 0.000 2.442 234 E HA 0.372 4.723 4.350 0.002 0.000 0.262 234 E C 0.215 176.815 176.600 0.001 0.000 1.004 234 E CA 0.424 56.816 56.400 -0.013 0.000 0.928 234 E CB 0.879 30.574 29.700 -0.008 0.000 0.937 234 E HN 0.590 nan 8.360 nan 0.000 0.446 235 V N 3.389 123.300 119.914 -0.005 0.000 2.709 235 V HA 0.061 4.183 4.120 0.002 0.000 0.308 235 V C -0.559 175.557 176.094 0.037 0.000 1.062 235 V CA -0.935 61.384 62.300 0.032 0.000 0.901 235 V CB 2.135 34.000 31.823 0.069 0.000 1.003 235 V HN 0.767 nan 8.190 nan 0.000 0.425 236 D N 3.165 123.598 120.400 0.056 0.000 2.586 236 D HA 0.158 4.800 4.640 0.002 0.000 0.234 236 D C 1.223 177.579 176.300 0.093 0.000 1.132 236 D CA 0.876 54.911 54.000 0.058 0.000 0.860 236 D CB 1.495 42.328 40.800 0.054 0.000 1.159 236 D HN 0.718 nan 8.370 nan 0.000 0.490 237 A N 3.649 126.511 122.820 0.070 0.000 1.917 237 A HA -0.115 4.206 4.320 0.002 0.000 0.219 237 A C 2.124 179.790 177.584 0.136 0.000 1.182 237 A CA 1.897 53.993 52.037 0.098 0.000 0.633 237 A CB -1.062 17.971 19.000 0.056 0.000 0.819 237 A HN 0.714 nan 8.150 nan 0.000 0.448 238 G N -0.841 108.011 108.800 0.086 0.000 2.402 238 G HA2 -0.156 3.806 3.960 0.002 0.000 0.216 238 G HA3 -0.156 3.806 3.960 0.002 0.000 0.216 238 G C 1.435 176.374 174.900 0.064 0.000 1.162 238 G CA 0.919 46.056 45.100 0.062 0.000 0.777 238 G HN 0.646 nan 8.290 nan 0.000 0.539 239 E N -0.454 119.793 120.200 0.078 0.000 2.051 239 E HA -0.116 4.235 4.350 0.002 0.000 0.192 239 E C 2.057 178.711 176.600 0.090 0.000 0.991 239 E CA 0.835 57.278 56.400 0.071 0.000 0.799 239 E CB -0.245 29.502 29.700 0.078 0.000 0.748 239 E HN 0.432 nan 8.360 nan 0.000 0.449 240 F N 1.930 121.891 119.950 0.019 0.000 2.134 240 F HA -0.202 4.327 4.527 0.003 0.000 0.299 240 F C 2.318 178.132 175.800 0.022 0.000 1.097 240 F CA 1.858 59.872 58.000 0.024 0.000 1.264 240 F CB 0.006 39.022 39.000 0.026 0.000 1.001 240 F HN -0.046 nan 8.300 nan 0.000 0.479 241 E N 0.196 120.457 120.200 0.102 0.000 2.051 241 E HA -0.318 4.033 4.350 0.002 0.000 0.192 241 E C 2.169 178.730 176.600 -0.065 0.000 0.991 241 E CA 1.413 57.825 56.400 0.020 0.000 0.799 241 E CB -0.320 29.424 29.700 0.073 0.000 0.748 241 E HN 0.536 nan 8.360 nan 0.000 0.449 242 E N 0.689 120.862 120.200 -0.044 0.000 2.086 242 E HA -0.273 4.079 4.350 0.002 0.000 0.200 242 E C 1.766 178.331 176.600 -0.058 0.000 1.012 242 E CA 2.110 58.486 56.400 -0.041 0.000 0.812 242 E CB -0.470 29.212 29.700 -0.031 0.000 0.743 242 E HN 0.341 nan 8.360 nan 0.000 0.453 243 A N 0.238 122.971 122.820 -0.145 0.000 1.898 243 A HA -0.068 4.253 4.320 0.002 0.000 0.216 243 A C 2.243 179.669 177.584 -0.264 0.000 1.181 243 A CA 1.379 53.304 52.037 -0.187 0.000 0.620 243 A CB -0.811 18.058 19.000 -0.219 0.000 0.819 243 A HN 0.404 nan 8.150 nan 0.000 0.442 244 L N -0.666 120.278 121.223 -0.465 0.000 2.083 244 L HA -0.192 4.150 4.340 0.002 0.000 0.209 244 L C 2.356 179.081 176.870 -0.243 0.000 1.083 244 L CA 2.510 57.080 54.840 -0.450 0.000 0.752 244 L CB -0.733 41.014 42.059 -0.519 0.000 0.899 244 L HN 0.644 nan 8.230 nan 0.000 0.433 245 H N -1.325 117.615 119.070 -0.216 0.000 2.357 245 H HA -0.112 4.445 4.556 0.002 0.000 0.301 245 H C 1.738 176.993 175.328 -0.121 0.000 1.082 245 H CA 1.827 57.783 56.048 -0.153 0.000 1.342 245 H CB 0.238 29.926 29.762 -0.123 0.000 1.389 245 H HN 0.356 nan 8.280 nan 0.000 0.511 246 T N 0.812 115.330 114.554 -0.060 0.000 2.777 246 T HA -0.072 4.280 4.350 0.002 0.000 0.266 246 T C 2.238 176.881 174.700 -0.095 0.000 1.040 246 T CA 1.242 63.297 62.100 -0.075 0.000 1.141 246 T CB -0.511 68.346 68.868 -0.018 0.000 0.868 246 T HN 0.483 nan 8.240 nan 0.000 0.444 247 A N 1.547 124.337 122.820 -0.049 0.000 1.877 247 A HA 0.112 4.433 4.320 0.002 0.000 0.216 247 A C 2.650 180.302 177.584 0.113 0.000 1.186 247 A CA 1.954 54.033 52.037 0.071 0.000 0.620 247 A CB -1.190 17.923 19.000 0.188 0.000 0.822 247 A HN 0.506 nan 8.150 nan 0.000 0.443 248 A N -0.762 122.081 122.820 0.037 0.000 1.902 248 A HA -0.019 4.302 4.320 0.002 0.000 0.217 248 A C 2.147 179.540 177.584 -0.319 0.000 1.181 248 A CA 1.762 53.836 52.037 0.063 0.000 0.623 248 A CB -0.625 18.342 19.000 -0.055 0.000 0.818 248 A HN 0.621 nan 8.150 nan 0.000 0.443 249 L N -0.206 120.768 121.223 -0.415 0.000 2.017 249 L HA -0.048 4.294 4.340 0.002 0.000 0.208 249 L C 2.741 179.397 176.870 -0.357 0.000 1.073 249 L CA 2.142 56.695 54.840 -0.478 0.000 0.745 249 L CB -0.956 40.813 42.059 -0.483 0.000 0.894 249 L HN 0.363 nan 8.230 nan 0.000 0.432 250 A N -0.382 122.306 122.820 -0.218 0.000 1.873 250 A HA -0.241 4.081 4.320 0.002 0.000 0.218 250 A C 2.284 179.788 177.584 -0.133 0.000 1.193 250 A CA 2.304 54.255 52.037 -0.143 0.000 0.629 250 A CB -1.071 17.889 19.000 -0.067 0.000 0.826 250 A HN 0.507 nan 8.150 nan 0.000 0.447 251 L N -0.679 120.494 121.223 -0.084 0.000 2.042 251 L HA -0.191 4.151 4.340 0.002 0.000 0.210 251 L C 2.557 179.347 176.870 -0.133 0.000 1.076 251 L CA 1.247 56.074 54.840 -0.021 0.000 0.749 251 L CB -0.685 41.490 42.059 0.193 0.000 0.893 251 L HN 0.264 nan 8.230 nan 0.000 0.432 252 V N 0.005 119.687 119.914 -0.387 0.000 2.287 252 V HA -0.312 3.810 4.120 0.002 0.000 0.248 252 V C 2.502 178.402 176.094 -0.323 0.000 1.053 252 V CA 1.863 63.887 62.300 -0.461 0.000 1.027 252 V CB -0.522 30.890 31.823 -0.684 0.000 0.646 252 V HN 0.436 nan 8.190 nan 0.000 0.447 253 K N -0.592 119.584 120.400 -0.373 0.000 2.097 253 K HA -0.199 4.122 4.320 0.002 0.000 0.206 253 K C 2.027 178.551 176.600 -0.128 0.000 1.049 253 K CA 1.412 57.535 56.287 -0.274 0.000 0.933 253 K CB -0.354 31.979 32.500 -0.277 0.000 0.717 253 K HN 0.440 nan 8.250 nan 0.000 0.442 254 D N 1.327 121.666 120.400 -0.103 0.000 2.116 254 D HA -0.163 4.479 4.640 0.002 0.000 0.193 254 D C 1.856 178.143 176.300 -0.021 0.000 0.998 254 D CA 1.161 55.133 54.000 -0.045 0.000 0.836 254 D CB -0.014 40.770 40.800 -0.026 0.000 0.951 254 D HN 0.147 nan 8.370 nan 0.000 0.449 255 I N 0.712 121.271 120.570 -0.019 0.000 2.226 255 I HA -0.243 3.929 4.170 0.002 0.000 0.245 255 I C 2.484 178.611 176.117 0.017 0.000 1.100 255 I CA 1.016 62.326 61.300 0.016 0.000 1.374 255 I CB -0.096 37.931 38.000 0.045 0.000 1.057 255 I HN -0.042 nan 8.210 nan 0.000 0.413 256 A N -0.504 122.314 122.820 -0.004 0.000 1.968 256 A HA -0.121 4.200 4.320 0.002 0.000 0.217 256 A C 2.420 180.022 177.584 0.030 0.000 1.169 256 A CA 1.599 53.652 52.037 0.025 0.000 0.638 256 A CB -0.466 18.557 19.000 0.039 0.000 0.812 256 A HN 0.341 nan 8.150 nan 0.000 0.446 257 S N -0.396 115.312 115.700 0.012 0.000 2.406 257 S HA -0.100 4.371 4.470 0.002 0.000 0.228 257 S C 1.302 175.917 174.600 0.025 0.000 1.020 257 S CA 1.308 59.519 58.200 0.018 0.000 0.965 257 S CB -0.201 63.002 63.200 0.004 0.000 0.798 257 S HN 0.634 nan 8.310 nan 0.000 0.488 258 D N 1.177 121.591 120.400 0.023 0.000 2.358 258 D HA 0.221 4.863 4.640 0.002 0.000 0.224 258 D C 0.754 177.079 176.300 0.041 0.000 1.123 258 D CA -0.200 53.816 54.000 0.027 0.000 0.833 258 D CB -0.255 40.556 40.800 0.019 0.000 0.946 258 D HN 0.267 nan 8.370 nan 0.000 0.505 259 G N 0.607 109.439 108.800 0.053 0.000 2.474 259 G HA2 -0.048 3.913 3.960 0.002 0.000 0.233 259 G HA3 -0.048 3.913 3.960 0.002 0.000 0.233 259 G C 0.020 174.980 174.900 0.101 0.000 1.278 259 G CA -0.372 44.776 45.100 0.079 0.000 0.861 259 G HN 0.262 nan 8.290 nan 0.000 0.567 260 E N 0.524 120.812 120.200 0.146 0.000 2.585 260 E HA 0.227 4.578 4.350 0.002 0.000 0.252 260 E C 1.450 178.172 176.600 0.204 0.000 0.981 260 E CA 1.047 57.533 56.400 0.143 0.000 0.943 260 E CB 0.226 29.990 29.700 0.107 0.000 0.923 260 E HN 0.949 nan 8.360 nan 0.000 0.486 261 G N 2.595 111.457 108.800 0.103 0.000 2.196 261 G HA2 -0.388 3.573 3.960 0.002 0.000 0.268 261 G HA3 -0.388 3.573 3.960 0.002 0.000 0.268 261 G C 0.458 175.406 174.900 0.079 0.000 0.975 261 G CA 0.230 45.386 45.100 0.094 0.000 0.648 261 G HN 0.800 nan 8.290 nan 0.000 0.538 262 A N -0.259 122.609 122.820 0.081 0.000 2.407 262 A HA 0.790 5.111 4.320 0.002 0.000 0.248 262 A C 1.379 179.012 177.584 0.081 0.000 1.082 262 A CA 0.986 53.066 52.037 0.072 0.000 0.785 262 A CB 0.856 19.895 19.000 0.064 0.000 1.020 262 A HN 1.715 nan 8.150 nan 0.000 0.489 263 A N 1.583 124.470 122.820 0.111 0.000 2.324 263 A HA 0.363 4.685 4.320 0.002 0.000 0.220 263 A C 0.659 178.287 177.584 0.073 0.000 1.209 263 A CA 0.443 52.540 52.037 0.100 0.000 0.918 263 A CB 0.229 19.311 19.000 0.138 0.000 0.959 263 A HN 0.685 nan 8.150 nan 0.000 0.507 264 K N -0.184 120.264 120.400 0.080 0.000 2.513 264 K HA 0.477 4.799 4.320 0.002 0.000 0.251 264 K C -1.455 175.183 176.600 0.063 0.000 0.939 264 K CA -0.458 55.866 56.287 0.062 0.000 0.793 264 K CB 2.572 35.112 32.500 0.068 0.000 1.241 264 K HN 0.240 nan 8.250 nan 0.000 0.431 265 L N 4.605 125.862 121.223 0.056 0.000 2.331 265 L HA 0.429 4.770 4.340 0.002 0.000 0.278 265 L C -0.953 175.970 176.870 0.089 0.000 1.106 265 L CA -0.349 54.535 54.840 0.073 0.000 0.824 265 L CB 0.368 42.469 42.059 0.070 0.000 1.142 265 L HN 0.546 nan 8.230 nan 0.000 0.443 266 I N 5.015 125.644 120.570 0.098 0.000 2.378 266 I HA 0.319 4.490 4.170 0.002 0.000 0.291 266 I C -0.319 175.849 176.117 0.085 0.000 0.992 266 I CA -0.383 60.971 61.300 0.090 0.000 1.154 266 I CB 1.686 39.728 38.000 0.071 0.000 1.315 266 I HN 0.618 nan 8.210 nan 0.000 0.448 267 E N 6.278 126.514 120.200 0.059 0.000 2.129 267 E HA 0.428 4.780 4.350 0.002 0.000 0.268 267 E C -1.485 175.045 176.600 -0.116 0.000 0.900 267 E CA -0.615 55.756 56.400 -0.049 0.000 0.755 267 E CB 1.566 31.288 29.700 0.035 0.000 1.117 267 E HN 0.383 nan 8.360 nan 0.000 0.410 268 V N 5.671 125.472 119.914 -0.188 0.000 2.318 268 V HA 0.175 4.297 4.120 0.002 0.000 0.271 268 V C -0.277 175.721 176.094 -0.160 0.000 1.030 268 V CA -0.572 61.638 62.300 -0.151 0.000 0.844 268 V CB 1.106 32.859 31.823 -0.117 0.000 1.015 268 V HN 0.702 nan 8.190 nan 0.000 0.460 269 Q N 3.966 123.688 119.800 -0.131 0.000 2.430 269 Q HA 0.486 4.827 4.340 0.002 0.000 0.245 269 Q C -0.866 175.090 176.000 -0.073 0.000 1.021 269 Q CA -0.397 55.343 55.803 -0.105 0.000 0.867 269 Q CB 2.010 30.692 28.738 -0.093 0.000 1.210 269 Q HN 0.600 nan 8.270 nan 0.000 0.487 270 V N 2.800 122.688 119.914 -0.042 0.000 2.394 270 V HA 0.492 4.613 4.120 0.002 0.000 0.282 270 V C 0.343 176.433 176.094 -0.008 0.000 1.031 270 V CA -0.407 61.879 62.300 -0.022 0.000 0.881 270 V CB 1.326 33.148 31.823 -0.003 0.000 0.982 270 V HN 0.863 nan 8.190 nan 0.000 0.451 271 T N 0.114 114.658 114.554 -0.017 0.000 2.901 271 T HA 0.708 5.059 4.350 0.002 0.000 0.293 271 T C 0.649 175.344 174.700 -0.009 0.000 1.084 271 T CA -0.074 62.018 62.100 -0.012 0.000 1.008 271 T CB 1.802 70.656 68.868 -0.024 0.000 1.170 271 T HN 1.756 nan 8.240 nan 0.000 0.509 272 G N -0.095 108.701 108.800 -0.006 0.000 2.147 272 G HA2 0.136 4.098 3.960 0.002 0.000 0.244 272 G HA3 0.136 4.098 3.960 0.002 0.000 0.244 272 G C 0.405 175.304 174.900 -0.001 0.000 1.005 272 G CA 0.158 45.255 45.100 -0.005 0.000 0.713 272 G HN 1.449 nan 8.290 nan 0.000 0.515 273 A N -0.616 122.206 122.820 0.004 0.000 2.280 273 A HA 0.779 5.101 4.320 0.002 0.000 0.268 273 A C 1.490 179.077 177.584 0.005 0.000 1.111 273 A CA 0.956 52.996 52.037 0.005 0.000 0.814 273 A CB 0.226 19.233 19.000 0.011 0.000 1.093 273 A HN 0.637 nan 8.150 nan 0.000 0.498 274 R N -0.570 119.932 120.500 0.002 0.000 2.073 274 R HA -0.114 4.228 4.340 0.002 0.000 0.234 274 R C -0.271 176.032 176.300 0.006 0.000 1.134 274 R CA 2.168 58.269 56.100 0.002 0.000 0.952 274 R CB -0.065 30.234 30.300 -0.002 0.000 0.850 274 R HN 0.950 nan 8.270 nan 0.000 0.433 275 D N -2.929 117.477 120.400 0.009 0.000 2.677 275 D HA 0.097 4.738 4.640 0.002 0.000 0.298 275 D C -0.329 175.992 176.300 0.035 0.000 1.250 275 D CA -0.694 53.317 54.000 0.018 0.000 0.888 275 D CB 0.056 40.863 40.800 0.012 0.000 1.397 275 D HN -0.250 nan 8.370 nan 0.000 0.461 276 D N -0.310 120.127 120.400 0.063 0.000 2.144 276 D HA -0.007 4.634 4.640 0.002 0.000 0.200 276 D C 1.923 178.265 176.300 0.069 0.000 0.978 276 D CA 2.078 56.161 54.000 0.138 0.000 0.833 276 D CB -0.425 40.504 40.800 0.215 0.000 0.961 276 D HN 0.508 nan 8.370 nan 0.000 0.470 277 A N 0.649 123.464 122.820 -0.007 0.000 1.902 277 A HA -0.233 4.089 4.320 0.002 0.000 0.217 277 A C 2.124 179.647 177.584 -0.103 0.000 1.181 277 A CA 1.715 53.695 52.037 -0.095 0.000 0.623 277 A CB -0.660 18.303 19.000 -0.061 0.000 0.818 277 A HN 0.249 nan 8.150 nan 0.000 0.443 278 Q N -0.503 119.267 119.800 -0.050 0.000 2.079 278 Q HA -0.122 4.219 4.340 0.002 0.000 0.200 278 Q C 2.214 178.188 176.000 -0.042 0.000 0.974 278 Q CA 1.524 57.301 55.803 -0.044 0.000 0.840 278 Q CB -0.365 28.360 28.738 -0.022 0.000 0.898 278 Q HN 0.582 nan 8.270 nan 0.000 0.430 279 A N 1.465 124.279 122.820 -0.010 0.000 1.917 279 A HA -0.276 4.046 4.320 0.002 0.000 0.219 279 A C 2.045 179.619 177.584 -0.017 0.000 1.182 279 A CA 1.981 54.031 52.037 0.022 0.000 0.633 279 A CB -0.641 18.418 19.000 0.099 0.000 0.819 279 A HN 0.437 nan 8.150 nan 0.000 0.448 280 K N -0.568 119.740 120.400 -0.154 0.000 2.057 280 K HA -0.152 4.169 4.320 0.002 0.000 0.206 280 K C 2.342 178.812 176.600 -0.217 0.000 1.050 280 K CA 1.380 57.438 56.287 -0.382 0.000 0.935 280 K CB -0.204 31.716 32.500 -0.967 0.000 0.715 280 K HN 0.459 nan 8.250 nan 0.000 0.439 281 R N 0.346 120.747 120.500 -0.165 0.000 2.081 281 R HA -0.109 4.233 4.340 0.002 0.000 0.235 281 R C 1.929 178.183 176.300 -0.077 0.000 1.131 281 R CA 1.548 57.581 56.100 -0.110 0.000 0.960 281 R CB -0.121 30.128 30.300 -0.086 0.000 0.856 281 R HN 0.087 nan 8.270 nan 0.000 0.436 282 V N 0.290 120.165 119.914 -0.064 0.000 2.323 282 V HA -0.099 4.022 4.120 0.002 0.000 0.244 282 V C 2.462 178.525 176.094 -0.052 0.000 1.041 282 V CA 1.954 64.224 62.300 -0.049 0.000 1.025 282 V CB -0.967 30.833 31.823 -0.038 0.000 0.656 282 V HN 0.649 nan 8.190 nan 0.000 0.451 283 G N 0.171 108.940 108.800 -0.052 0.000 2.491 283 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 283 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 283 G C 1.666 176.533 174.900 -0.056 0.000 1.180 283 G CA 0.893 45.961 45.100 -0.052 0.000 0.774 283 G HN 0.346 nan 8.290 nan 0.000 0.562 284 K N 0.243 120.605 120.400 -0.064 0.000 2.032 284 K HA -0.071 4.250 4.320 0.002 0.000 0.209 284 K C 2.756 179.330 176.600 -0.043 0.000 1.048 284 K CA 1.577 57.832 56.287 -0.053 0.000 0.927 284 K CB -1.175 31.286 32.500 -0.065 0.000 0.712 284 K HN 0.312 nan 8.250 nan 0.000 0.441 285 T N 1.647 116.174 114.554 -0.045 0.000 2.720 285 T HA -0.113 4.239 4.350 0.002 0.000 0.268 285 T C 2.134 176.815 174.700 -0.031 0.000 1.037 285 T CA 1.464 63.542 62.100 -0.037 0.000 1.144 285 T CB -0.306 68.540 68.868 -0.036 0.000 0.864 285 T HN -0.079 nan 8.240 nan 0.000 0.444 286 V N 0.781 120.673 119.914 -0.035 0.000 2.261 286 V HA -0.113 4.009 4.120 0.002 0.000 0.246 286 V C 2.555 178.634 176.094 -0.025 0.000 1.047 286 V CA 1.382 63.663 62.300 -0.032 0.000 1.015 286 V CB -0.721 31.073 31.823 -0.049 0.000 0.642 286 V HN 0.310 nan 8.190 nan 0.000 0.446 287 V N 0.547 120.443 119.914 -0.030 0.000 2.913 287 V HA -0.092 4.029 4.120 0.002 0.000 0.260 287 V C 1.682 177.765 176.094 -0.019 0.000 1.098 287 V CA 1.663 63.951 62.300 -0.020 0.000 1.121 287 V CB -0.541 31.269 31.823 -0.022 0.000 0.714 287 V HN 0.608 nan 8.190 nan 0.000 0.487 288 N N -0.334 118.352 118.700 -0.025 0.000 2.203 288 N HA 0.099 4.840 4.740 0.002 0.000 0.207 288 N C 0.581 176.072 175.510 -0.032 0.000 1.130 288 N CA 0.243 53.274 53.050 -0.031 0.000 0.861 288 N CB 0.618 39.087 38.487 -0.029 0.000 1.005 288 N HN 0.339 nan 8.380 nan 0.000 0.507 289 S N 2.083 117.770 115.700 -0.023 0.000 2.465 289 S HA 0.187 4.659 4.470 0.002 0.000 0.280 289 S C -1.430 173.158 174.600 -0.020 0.000 1.232 289 S CA -1.285 56.905 58.200 -0.018 0.000 1.066 289 S CB 1.087 64.283 63.200 -0.007 0.000 0.929 289 S HN -0.026 nan 8.310 nan 0.000 0.494 290 P HA -0.126 nan 4.420 nan 0.000 0.216 290 P C 1.338 178.630 177.300 -0.012 0.000 1.153 290 P CA 1.166 64.246 63.100 -0.034 0.000 0.858 290 P CB 0.066 31.745 31.700 -0.034 0.000 0.789 291 L N -1.474 119.747 121.223 -0.004 0.000 2.141 291 L HA -0.126 4.215 4.340 0.002 0.000 0.209 291 L C 2.300 179.187 176.870 0.028 0.000 1.094 291 L CA 1.138 55.982 54.840 0.007 0.000 0.763 291 L CB -0.872 41.186 42.059 -0.002 0.000 0.908 291 L HN -0.117 nan 8.230 nan 0.000 0.437 292 V N -0.222 119.713 119.914 0.035 0.000 2.427 292 V HA -0.253 3.868 4.120 0.002 0.000 0.248 292 V C 2.390 178.531 176.094 0.079 0.000 1.051 292 V CA 1.649 63.992 62.300 0.072 0.000 1.048 292 V CB -0.466 31.394 31.823 0.061 0.000 0.666 292 V HN 0.406 nan 8.190 nan 0.000 0.456 293 K N 0.453 120.878 120.400 0.042 0.000 2.062 293 K HA -0.118 4.204 4.320 0.002 0.000 0.205 293 K C 2.293 178.930 176.600 0.062 0.000 1.051 293 K CA 1.811 58.119 56.287 0.035 0.000 0.941 293 K CB -0.426 32.059 32.500 -0.024 0.000 0.719 293 K HN 0.700 nan 8.250 nan 0.000 0.440 294 T N -0.701 113.883 114.554 0.050 0.000 2.857 294 T HA -0.015 4.336 4.350 0.002 0.000 0.266 294 T C 2.150 176.913 174.700 0.105 0.000 1.048 294 T CA 0.908 63.060 62.100 0.087 0.000 1.139 294 T CB -0.270 68.627 68.868 0.047 0.000 0.874 294 T HN 0.134 nan 8.240 nan 0.000 0.455 295 A N 1.355 124.219 122.820 0.074 0.000 1.877 295 A HA 0.041 4.362 4.320 0.002 0.000 0.216 295 A C 2.630 180.250 177.584 0.061 0.000 1.186 295 A CA 1.653 53.722 52.037 0.053 0.000 0.620 295 A CB -1.166 17.863 19.000 0.049 0.000 0.822 295 A HN 0.403 nan 8.150 nan 0.000 0.443 296 V N -0.410 119.570 119.914 0.110 0.000 2.407 296 V HA -0.271 3.851 4.120 0.002 0.000 0.248 296 V C 2.469 178.615 176.094 0.088 0.000 1.055 296 V CA 2.453 64.823 62.300 0.116 0.000 1.049 296 V CB -1.057 30.866 31.823 0.166 0.000 0.662 296 V HN 0.854 nan 8.190 nan 0.000 0.455 297 H N 1.079 120.165 119.070 0.028 0.000 2.387 297 H HA -0.085 4.472 4.556 0.003 0.000 0.299 297 H C 2.041 177.374 175.328 0.009 0.000 1.099 297 H CA 1.777 57.836 56.048 0.018 0.000 1.315 297 H CB -0.384 29.387 29.762 0.016 0.000 1.380 297 H HN 0.388 nan 8.280 nan 0.000 0.513 298 G N -1.943 106.803 108.800 -0.091 0.000 3.088 298 G HA2 0.013 3.974 3.960 0.002 0.000 0.212 298 G HA3 0.013 3.974 3.960 0.002 0.000 0.212 298 G C 0.600 175.438 174.900 -0.104 0.000 1.173 298 G CA 0.344 45.366 45.100 -0.130 0.000 0.779 298 G HN 0.609 nan 8.290 nan 0.000 0.540 299 C N 0.408 119.655 119.300 -0.088 0.000 4.358 299 C HA -0.144 4.318 4.460 0.002 0.000 0.287 299 C C 0.578 175.518 174.990 -0.084 0.000 1.414 299 C CA 0.027 59.001 59.018 -0.075 0.000 1.949 299 C CB -2.311 25.383 27.740 -0.076 0.000 1.274 299 C HN 0.640 nan 8.230 nan 0.000 0.793 300 D N 1.739 122.093 120.400 -0.077 0.000 2.339 300 D HA 0.270 4.911 4.640 0.002 0.000 0.241 300 D C -1.354 174.856 176.300 -0.150 0.000 1.183 300 D CA -1.776 52.170 54.000 -0.088 0.000 0.859 300 D CB 0.929 41.693 40.800 -0.059 0.000 1.067 300 D HN 0.315 nan 8.370 nan 0.000 0.484 301 P HA 0.074 nan 4.420 nan 0.000 0.225 301 P C -0.253 176.931 177.300 -0.194 0.000 1.768 301 P CA -0.337 62.566 63.100 -0.329 0.000 0.943 301 P CB -0.333 31.244 31.700 -0.205 0.000 1.936 302 N N 1.922 120.532 118.700 -0.150 0.000 3.298 302 N HA 0.002 4.743 4.740 0.002 0.000 0.292 302 N C 1.226 176.736 175.510 0.001 0.000 1.271 302 N CA -0.636 52.334 53.050 -0.132 0.000 1.184 302 N CB -0.188 38.244 38.487 -0.092 0.000 1.452 302 N HN 0.398 nan 8.380 nan 0.000 0.534 303 W N 0.979 122.358 121.300 0.132 0.000 2.468 303 W HA 0.069 4.730 4.660 0.001 0.000 0.262 303 W C 0.987 177.581 176.519 0.125 0.000 1.241 303 W CA 0.380 57.907 57.345 0.303 0.000 1.232 303 W CB -0.895 28.789 29.460 0.374 0.000 1.124 303 W HN 0.212 nan 8.180 nan 0.000 0.597 304 G N 1.755 110.289 108.800 -0.445 0.000 2.432 304 G HA2 -0.262 3.700 3.960 0.002 0.000 0.219 304 G HA3 -0.262 3.700 3.960 0.002 0.000 0.219 304 G C 1.808 176.646 174.900 -0.103 0.000 1.135 304 G CA 0.706 45.573 45.100 -0.389 0.000 0.767 304 G HN 0.263 nan 8.290 nan 0.000 0.550 305 R N -0.401 120.070 120.500 -0.048 0.000 2.115 305 R HA 0.038 4.380 4.340 0.002 0.000 0.230 305 R C 2.552 178.879 176.300 0.046 0.000 1.111 305 R CA 0.781 56.882 56.100 0.002 0.000 0.976 305 R CB -0.237 30.074 30.300 0.019 0.000 0.870 305 R HN 0.309 nan 8.270 nan 0.000 0.445 306 V N 0.705 120.687 119.914 0.113 0.000 2.379 306 V HA -0.170 3.951 4.120 0.002 0.000 0.245 306 V C 2.381 178.493 176.094 0.031 0.000 1.044 306 V CA 1.828 64.175 62.300 0.078 0.000 1.036 306 V CB -0.529 31.349 31.823 0.092 0.000 0.664 306 V HN 0.369 nan 8.190 nan 0.000 0.453 307 A N 0.135 122.987 122.820 0.053 0.000 1.883 307 A HA -0.274 4.047 4.320 0.002 0.000 0.217 307 A C 2.287 179.847 177.584 -0.041 0.000 1.186 307 A CA 2.325 54.340 52.037 -0.036 0.000 0.624 307 A CB -0.625 18.344 19.000 -0.053 0.000 0.822 307 A HN 0.430 nan 8.150 nan 0.000 0.444 308 M N 0.286 119.870 119.600 -0.028 0.000 2.082 308 M HA -0.205 4.277 4.480 0.002 0.000 0.258 308 M C 2.226 178.513 176.300 -0.023 0.000 1.069 308 M CA 2.406 57.689 55.300 -0.028 0.000 1.102 308 M CB -1.079 31.504 32.600 -0.029 0.000 1.336 308 M HN 0.415 nan 8.290 nan 0.000 0.404 309 A N 0.883 123.693 122.820 -0.016 0.000 1.858 309 A HA -0.179 4.142 4.320 0.002 0.000 0.216 309 A C 2.168 179.737 177.584 -0.026 0.000 1.190 309 A CA 1.976 54.002 52.037 -0.018 0.000 0.617 309 A CB -1.087 17.906 19.000 -0.013 0.000 0.827 309 A HN 0.629 nan 8.150 nan 0.000 0.443 310 I N -0.101 120.450 120.570 -0.031 0.000 2.145 310 I HA -0.297 3.874 4.170 0.002 0.000 0.244 310 I C 2.630 178.729 176.117 -0.031 0.000 1.075 310 I CA 1.360 62.639 61.300 -0.035 0.000 1.332 310 I CB -0.695 37.278 38.000 -0.045 0.000 1.033 310 I HN 0.422 nan 8.210 nan 0.000 0.410 311 G N 0.679 109.460 108.800 -0.031 0.000 2.470 311 G HA2 -0.214 3.747 3.960 0.002 0.000 0.220 311 G HA3 -0.214 3.747 3.960 0.002 0.000 0.220 311 G C 1.625 176.513 174.900 -0.020 0.000 1.121 311 G CA 0.384 45.469 45.100 -0.025 0.000 0.766 311 G HN 0.383 nan 8.290 nan 0.000 0.553 312 K N -0.393 119.994 120.400 -0.021 0.000 2.362 312 K HA -0.013 4.308 4.320 0.002 0.000 0.200 312 K C 0.621 177.210 176.600 -0.019 0.000 1.046 312 K CA 0.221 56.497 56.287 -0.019 0.000 0.952 312 K CB -0.113 32.376 32.500 -0.020 0.000 0.753 312 K HN 0.232 nan 8.250 nan 0.000 0.466 313 C N 2.853 122.140 119.300 -0.021 0.000 3.025 313 C HA 0.082 4.543 4.460 0.002 0.000 0.547 313 C C 1.812 176.792 174.990 -0.017 0.000 1.058 313 C CA -0.451 58.554 59.018 -0.021 0.000 1.164 313 C CB -1.960 25.765 27.740 -0.025 0.000 1.405 313 C HN 0.393 nan 8.230 nan 0.000 0.610 314 S N -0.643 115.049 115.700 -0.014 0.000 2.527 314 S HA -0.066 4.405 4.470 0.002 0.000 0.222 314 S C 0.965 175.560 174.600 -0.009 0.000 0.985 314 S CA 0.754 58.948 58.200 -0.011 0.000 0.921 314 S CB -0.112 63.082 63.200 -0.010 0.000 0.772 314 S HN 0.668 nan 8.310 nan 0.000 0.529 315 D N 1.892 122.285 120.400 -0.011 0.000 2.349 315 D HA 0.055 4.696 4.640 0.002 0.000 0.215 315 D C -0.239 176.055 176.300 -0.010 0.000 1.016 315 D CA 0.400 54.394 54.000 -0.010 0.000 0.870 315 D CB -0.104 40.689 40.800 -0.012 0.000 0.917 315 D HN 0.487 nan 8.370 nan 0.000 0.524 316 D N 1.359 121.752 120.400 -0.012 0.000 2.631 316 D HA 0.008 4.650 4.640 0.002 0.000 0.227 316 D C 1.220 177.517 176.300 -0.007 0.000 1.146 316 D CA 0.132 54.126 54.000 -0.011 0.000 1.009 316 D CB 0.718 41.509 40.800 -0.014 0.000 1.057 316 D HN 0.110 nan 8.370 nan 0.000 0.509 317 T N -1.859 112.693 114.554 -0.004 0.000 3.163 317 T HA -0.136 4.216 4.350 0.002 0.000 0.260 317 T C 1.034 175.735 174.700 0.001 0.000 1.156 317 T CA 0.213 62.312 62.100 -0.001 0.000 1.072 317 T CB 0.068 68.936 68.868 -0.001 0.000 0.937 317 T HN 0.148 nan 8.240 nan 0.000 0.528 318 D N 0.736 121.136 120.400 -0.000 0.000 2.349 318 D HA 0.080 4.722 4.640 0.002 0.000 0.215 318 D C 0.563 176.866 176.300 0.004 0.000 1.016 318 D CA -0.374 53.627 54.000 0.002 0.000 0.870 318 D CB -0.493 40.307 40.800 0.000 0.000 0.917 318 D HN 0.471 nan 8.370 nan 0.000 0.524 319 I N 1.582 122.154 120.570 0.003 0.000 2.436 319 I HA 0.068 4.239 4.170 0.002 0.000 0.289 319 I C -0.049 176.075 176.117 0.013 0.000 1.083 319 I CA -0.128 61.175 61.300 0.005 0.000 1.372 319 I CB 0.514 38.513 38.000 -0.002 0.000 1.408 319 I HN -0.165 nan 8.210 nan 0.000 0.516 320 D N 6.492 126.905 120.400 0.023 0.000 2.414 320 D HA 0.101 4.742 4.640 0.002 0.000 0.232 320 D C 0.996 177.332 176.300 0.060 0.000 1.070 320 D CA -0.532 53.488 54.000 0.034 0.000 0.839 320 D CB 1.395 42.213 40.800 0.030 0.000 1.079 320 D HN 0.603 nan 8.370 nan 0.000 0.521 321 Q N 2.586 122.427 119.800 0.068 0.000 2.248 321 Q HA -0.199 4.143 4.340 0.002 0.000 0.208 321 Q C 0.722 176.856 176.000 0.223 0.000 0.984 321 Q CA 1.372 57.245 55.803 0.118 0.000 0.875 321 Q CB -0.020 28.773 28.738 0.091 0.000 0.910 321 Q HN 0.546 nan 8.270 nan 0.000 0.433 322 E N 0.807 121.090 120.200 0.138 0.000 2.110 322 E HA -0.128 4.223 4.350 0.002 0.000 0.193 322 E C 1.996 178.638 176.600 0.070 0.000 0.988 322 E CA 1.084 57.542 56.400 0.098 0.000 0.804 322 E CB 0.057 29.786 29.700 0.049 0.000 0.745 322 E HN 0.454 nan 8.360 nan 0.000 0.458 323 R N 0.340 120.883 120.500 0.072 0.000 2.254 323 R HA 0.112 4.453 4.340 0.002 0.000 0.195 323 R C 0.469 176.806 176.300 0.062 0.000 0.957 323 R CA -0.083 56.041 56.100 0.041 0.000 1.024 323 R CB 0.483 30.799 30.300 0.026 0.000 0.952 323 R HN -0.073 nan 8.270 nan 0.000 0.484 324 V N 2.269 122.262 119.914 0.130 0.000 2.715 324 V HA 0.059 4.180 4.120 0.002 0.000 0.299 324 V C 0.628 176.844 176.094 0.204 0.000 1.054 324 V CA 0.098 62.480 62.300 0.137 0.000 1.077 324 V CB 1.301 33.192 31.823 0.114 0.000 0.972 324 V HN 0.334 nan 8.190 nan 0.000 0.484 325 T N 3.118 117.737 114.554 0.108 0.000 2.908 325 T HA 0.821 5.173 4.350 0.002 0.000 0.290 325 T C -0.883 173.849 174.700 0.052 0.000 1.034 325 T CA -0.680 61.474 62.100 0.091 0.000 1.010 325 T CB 1.682 70.544 68.868 -0.010 0.000 1.068 325 T HN 0.342 nan 8.240 nan 0.000 0.481 326 I N 2.151 122.740 120.570 0.033 0.000 2.534 326 I HA 0.542 4.713 4.170 0.002 0.000 0.288 326 I C -0.197 175.872 176.117 -0.080 0.000 1.077 326 I CA -1.071 60.203 61.300 -0.043 0.000 1.051 326 I CB 2.196 40.182 38.000 -0.023 0.000 1.234 326 I HN 0.803 nan 8.210 nan 0.000 0.425 327 R N 4.745 125.175 120.500 -0.116 0.000 2.750 327 R HA 0.687 5.028 4.340 0.002 0.000 0.281 327 R C -1.961 174.242 176.300 -0.161 0.000 0.972 327 R CA -0.677 55.375 56.100 -0.080 0.000 0.912 327 R CB 1.833 32.086 30.300 -0.079 0.000 1.187 327 R HN 0.259 nan 8.270 nan 0.000 0.464 328 F N 1.547 121.458 119.950 -0.066 0.000 2.436 328 F HA 0.450 4.978 4.527 0.002 0.000 0.340 328 F C 1.499 177.111 175.800 -0.313 0.000 1.113 328 F CA 0.934 58.884 58.000 -0.083 0.000 1.022 328 F CB 1.941 40.959 39.000 0.030 0.000 1.128 328 F HN 1.041 nan 8.300 nan 0.000 0.466 329 G N 2.958 111.470 108.800 -0.479 0.000 2.685 329 G HA2 -0.323 3.639 3.960 0.002 0.000 0.329 329 G HA3 -0.323 3.639 3.960 0.002 0.000 0.329 329 G C 0.732 175.458 174.900 -0.290 0.000 1.271 329 G CA 0.590 45.206 45.100 -0.807 0.000 1.003 329 G HN 0.576 nan 8.290 nan 0.000 0.549 330 E N 0.152 120.227 120.200 -0.209 0.000 2.451 330 E HA 0.349 4.700 4.350 0.002 0.000 0.194 330 E C 0.071 176.631 176.600 -0.066 0.000 1.027 330 E CA 0.083 56.425 56.400 -0.098 0.000 0.914 330 E CB 0.856 30.522 29.700 -0.057 0.000 1.054 330 E HN 0.247 nan 8.360 nan 0.000 0.461 331 V N 1.955 121.835 119.914 -0.057 0.000 2.313 331 V HA 0.111 4.232 4.120 0.002 0.000 0.278 331 V C 0.145 176.228 176.094 -0.018 0.000 1.017 331 V CA -0.738 61.549 62.300 -0.022 0.000 0.823 331 V CB 1.529 33.357 31.823 0.008 0.000 1.010 331 V HN 0.098 nan 8.190 nan 0.000 0.443 332 E N 3.683 123.853 120.200 -0.049 0.000 2.290 332 E HA 0.227 4.579 4.350 0.002 0.000 0.277 332 E C 0.625 177.153 176.600 -0.121 0.000 1.035 332 E CA -0.162 56.190 56.400 -0.080 0.000 0.873 332 E CB 1.420 31.065 29.700 -0.091 0.000 1.029 332 E HN 0.607 nan 8.360 nan 0.000 0.419 333 V N 2.698 122.496 119.914 -0.192 0.000 3.612 333 V HA 0.303 4.424 4.120 0.002 0.000 0.268 333 V C -0.178 175.471 176.094 -0.741 0.000 1.365 333 V CA -0.165 61.896 62.300 -0.399 0.000 1.044 333 V CB -0.332 31.235 31.823 -0.426 0.000 0.820 333 V HN 0.628 nan 8.190 nan 0.000 0.444 334 Y N 2.575 122.456 120.300 -0.698 0.000 2.457 334 Y HA 0.821 5.373 4.550 0.002 0.000 0.343 334 Y C -2.963 172.751 175.900 -0.310 0.000 0.994 334 Y CA -2.603 55.108 58.100 -0.648 0.000 1.031 334 Y CB 2.885 40.915 38.460 -0.717 0.000 1.246 334 Y HN -0.053 nan 8.280 nan 0.000 0.449 335 P HA 0.237 nan 4.420 nan 0.000 0.275 335 P C -2.612 174.321 177.300 -0.611 0.000 1.266 335 P CA -1.025 61.308 63.100 -1.278 0.000 0.793 335 P CB 0.276 31.468 31.700 -0.847 0.000 1.074 353 E N 0.314 120.530 120.200 0.026 0.000 2.072 353 E HA -0.178 4.173 4.350 0.002 0.000 0.191 353 E C 1.605 178.245 176.600 0.066 0.000 0.985 353 E CA 1.846 58.269 56.400 0.038 0.000 0.801 353 E CB -0.318 29.410 29.700 0.046 0.000 0.750 353 E HN 0.818 nan 8.360 nan 0.000 0.452 354 H N -0.114 118.965 119.070 0.016 0.000 2.389 354 H HA -0.064 4.494 4.556 0.003 0.000 0.299 354 H C 1.814 177.168 175.328 0.043 0.000 1.081 354 H CA 1.056 57.128 56.048 0.040 0.000 1.345 354 H CB -0.039 29.767 29.762 0.073 0.000 1.393 354 H HN 0.017 nan 8.280 nan 0.000 0.520 355 L N 0.956 122.195 121.223 0.027 0.000 2.261 355 L HA -0.104 4.238 4.340 0.002 0.000 0.216 355 L C 2.165 178.993 176.870 -0.070 0.000 1.114 355 L CA 1.384 56.208 54.840 -0.026 0.000 0.777 355 L CB -0.707 41.339 42.059 -0.022 0.000 0.910 355 L HN 0.357 nan 8.230 nan 0.000 0.440 356 R N -0.588 119.873 120.500 -0.064 0.000 2.189 356 R HA -0.000 4.341 4.340 0.002 0.000 0.223 356 R C 1.180 177.437 176.300 -0.071 0.000 1.092 356 R CA 0.603 56.667 56.100 -0.060 0.000 0.989 356 R CB -0.543 29.734 30.300 -0.039 0.000 0.876 356 R HN 0.416 nan 8.270 nan 0.000 0.457 357 G N 1.758 110.489 108.800 -0.115 0.000 2.636 357 G HA2 -0.064 3.898 3.960 0.002 0.000 0.246 357 G HA3 -0.064 3.898 3.960 0.002 0.000 0.246 357 G C 0.279 175.130 174.900 -0.082 0.000 1.216 357 G CA -0.174 44.858 45.100 -0.113 0.000 0.854 357 G HN 0.229 nan 8.290 nan 0.000 0.572 358 D N -1.213 119.157 120.400 -0.049 0.000 2.340 358 D HA -0.012 4.630 4.640 0.002 0.000 0.220 358 D C 0.358 176.652 176.300 -0.011 0.000 1.039 358 D CA 0.442 54.431 54.000 -0.019 0.000 0.866 358 D CB 0.255 41.052 40.800 -0.004 0.000 0.913 358 D HN 0.509 nan 8.370 nan 0.000 0.523 359 E N 0.167 120.346 120.200 -0.034 0.000 2.244 359 E HA 0.450 4.801 4.350 0.002 0.000 0.260 359 E C -1.270 175.314 176.600 -0.027 0.000 0.884 359 E CA -0.786 55.614 56.400 -0.000 0.000 0.777 359 E CB 2.849 32.565 29.700 0.027 0.000 1.197 359 E HN -0.127 nan 8.360 nan 0.000 0.416 360 V N 3.415 123.357 119.914 0.047 0.000 2.448 360 V HA 0.307 4.428 4.120 0.002 0.000 0.295 360 V C -0.189 176.054 176.094 0.247 0.000 1.025 360 V CA -0.787 61.597 62.300 0.140 0.000 0.859 360 V CB 1.885 33.797 31.823 0.149 0.000 0.988 360 V HN 0.421 nan 8.190 nan 0.000 0.431 361 V N 6.365 126.533 119.914 0.423 0.000 2.435 361 V HA 0.541 4.662 4.120 0.002 0.000 0.290 361 V C -0.207 175.895 176.094 0.014 0.000 1.030 361 V CA -0.463 61.930 62.300 0.156 0.000 0.881 361 V CB 1.732 33.612 31.823 0.096 0.000 0.983 361 V HN 0.666 nan 8.190 nan 0.000 0.445 362 I N 3.867 124.363 120.570 -0.123 0.000 2.411 362 I HA 0.558 4.729 4.170 0.002 0.000 0.284 362 I C 0.648 176.632 176.117 -0.221 0.000 1.012 362 I CA -0.251 60.854 61.300 -0.325 0.000 1.119 362 I CB 1.722 39.478 38.000 -0.407 0.000 1.261 362 I HN 0.738 nan 8.210 nan 0.000 0.448 363 G N 7.199 115.875 108.800 -0.206 0.000 2.356 363 G HA2 0.802 4.763 3.960 0.002 0.000 0.322 363 G HA3 0.802 4.763 3.960 0.002 0.000 0.322 363 G C -0.788 174.034 174.900 -0.130 0.000 1.125 363 G CA -0.373 44.644 45.100 -0.138 0.000 0.885 363 G HN 0.501 nan 8.290 nan 0.000 0.467 364 I N 1.477 121.991 120.570 -0.094 0.000 2.569 364 I HA 0.319 4.491 4.170 0.002 0.000 0.290 364 I C -1.364 174.726 176.117 -0.045 0.000 1.088 364 I CA -0.736 60.522 61.300 -0.070 0.000 1.047 364 I CB 2.721 40.679 38.000 -0.071 0.000 1.237 364 I HN 0.362 nan 8.210 nan 0.000 0.421 365 D N 6.259 126.642 120.400 -0.027 0.000 2.649 365 D HA 0.387 5.028 4.640 0.002 0.000 0.249 365 D C 0.036 176.335 176.300 -0.003 0.000 1.112 365 D CA -0.403 53.587 54.000 -0.018 0.000 0.850 365 D CB 2.402 43.189 40.800 -0.021 0.000 1.399 365 D HN 0.477 nan 8.370 nan 0.000 0.503 366 L N 2.709 123.931 121.223 -0.002 0.000 2.554 366 L HA 0.227 4.568 4.340 0.002 0.000 0.225 366 L C 1.372 178.246 176.870 0.007 0.000 1.104 366 L CA 0.224 55.066 54.840 0.005 0.000 0.866 366 L CB -0.083 41.975 42.059 -0.000 0.000 1.047 366 L HN 0.670 nan 8.230 nan 0.000 0.468 367 A N 0.460 123.280 122.820 0.001 0.000 2.745 367 A HA -0.231 4.091 4.320 0.002 0.000 0.296 367 A C 0.997 178.581 177.584 0.001 0.000 1.500 367 A CA 1.138 53.175 52.037 -0.001 0.000 0.766 367 A CB -2.065 16.936 19.000 0.001 0.000 1.030 367 A HN 0.490 nan 8.150 nan 0.000 0.489 368 I N -2.406 118.164 120.570 0.000 0.000 2.962 368 I HA 0.462 4.633 4.170 0.002 0.000 0.246 368 I C 1.632 177.749 176.117 -0.001 0.000 1.091 368 I CA 0.955 62.255 61.300 0.000 0.000 1.469 368 I CB -0.104 37.897 38.000 0.001 0.000 1.324 368 I HN 0.709 nan 8.210 nan 0.000 0.461 369 A N -0.207 122.612 122.820 -0.001 0.000 4.258 369 A HA 0.345 4.667 4.320 0.002 0.000 0.158 369 A C -0.547 177.036 177.584 -0.002 0.000 0.780 369 A CA -0.178 51.859 52.037 -0.001 0.000 1.200 369 A CB 0.031 19.031 19.000 0.000 0.000 2.104 369 A HN 0.111 nan 8.150 nan 0.000 0.922 370 D N 0.267 120.668 120.400 0.000 0.000 2.469 370 D HA 0.249 4.891 4.640 0.002 0.000 0.213 370 D C 0.759 177.062 176.300 0.005 0.000 1.135 370 D CA 0.661 54.661 54.000 -0.001 0.000 0.834 370 D CB 0.331 41.129 40.800 -0.003 0.000 1.009 370 D HN 0.625 nan 8.370 nan 0.000 0.507 371 G N 0.873 109.681 108.800 0.014 0.000 2.353 371 G HA2 0.395 4.357 3.960 0.002 0.000 0.239 371 G HA3 0.395 4.357 3.960 0.002 0.000 0.239 371 G C -0.251 174.671 174.900 0.038 0.000 1.295 371 G CA 0.129 45.248 45.100 0.031 0.000 0.884 371 G HN 0.169 nan 8.290 nan 0.000 0.537 372 A N 1.435 124.292 122.820 0.062 0.000 2.488 372 A HA 0.805 5.127 4.320 0.002 0.000 0.298 372 A C -1.508 176.139 177.584 0.105 0.000 1.044 372 A CA -0.566 51.499 52.037 0.048 0.000 0.693 372 A CB 1.523 20.514 19.000 -0.015 0.000 1.272 372 A HN 0.927 nan 8.150 nan 0.000 0.402 373 F N 0.524 120.443 119.950 -0.051 0.000 2.654 373 F HA 0.518 5.047 4.527 0.002 0.000 0.314 373 F C -0.256 175.485 175.800 -0.098 0.000 1.116 373 F CA 0.182 58.147 58.000 -0.059 0.000 1.017 373 F CB 2.334 41.303 39.000 -0.051 0.000 1.285 373 F HN 0.511 nan 8.300 nan 0.000 0.448 374 T N 5.048 119.530 114.554 -0.120 0.000 2.794 374 T HA 0.665 5.016 4.350 0.002 0.000 0.280 374 T C -0.633 173.976 174.700 -0.152 0.000 0.987 374 T CA -0.522 61.468 62.100 -0.183 0.000 0.993 374 T CB 1.160 69.853 68.868 -0.291 0.000 0.939 374 T HN 0.526 nan 8.240 nan 0.000 0.449 375 V N 1.431 121.189 119.914 -0.261 0.000 3.103 375 V HA 0.829 4.950 4.120 0.002 0.000 0.318 375 V C -1.725 174.031 176.094 -0.563 0.000 1.114 375 V CA -1.161 60.993 62.300 -0.244 0.000 1.020 375 V CB 1.465 33.267 31.823 -0.034 0.000 1.085 375 V HN 0.805 nan 8.190 nan 0.000 0.446 376 Y N 0.067 120.380 120.300 0.021 0.000 2.457 376 Y HA 0.910 5.461 4.550 0.002 0.000 0.343 376 Y C 0.577 176.478 175.900 0.001 0.000 0.994 376 Y CA 0.114 58.215 58.100 0.001 0.000 1.031 376 Y CB 2.488 40.934 38.460 -0.023 0.000 1.246 376 Y HN 1.179 nan 8.280 nan 0.000 0.449 377 G N -0.064 108.822 108.800 0.144 0.000 2.753 377 G HA2 0.632 4.594 3.960 0.002 0.000 0.303 377 G HA3 0.632 4.594 3.960 0.002 0.000 0.303 377 G C -1.285 173.659 174.900 0.072 0.000 1.242 377 G CA -0.331 44.817 45.100 0.080 0.000 0.810 377 G HN 1.071 nan 8.290 nan 0.000 0.515 378 C N -0.689 118.635 119.300 0.040 0.000 3.340 378 C HA 0.833 5.295 4.460 0.002 0.000 0.333 378 C C -0.763 174.243 174.990 0.027 0.000 1.464 378 C CA -0.452 58.591 59.018 0.042 0.000 1.337 378 C CB 1.282 29.046 27.740 0.040 0.000 1.740 378 C HN 0.993 nan 8.230 nan 0.000 0.450 379 D N 0.555 120.983 120.400 0.048 0.000 2.377 379 D HA 0.472 5.114 4.640 0.002 0.000 0.245 379 D C -0.689 175.590 176.300 -0.035 0.000 1.196 379 D CA -0.329 53.701 54.000 0.051 0.000 0.962 379 D CB 0.650 41.540 40.800 0.150 0.000 1.127 379 D HN 0.672 nan 8.370 nan 0.000 0.471 380 L N 0.546 121.721 121.223 -0.079 0.000 2.287 380 L HA 0.472 4.813 4.340 0.002 0.000 0.287 380 L C -0.229 176.445 176.870 -0.325 0.000 1.022 380 L CA -0.063 54.669 54.840 -0.180 0.000 0.814 380 L CB 1.028 42.991 42.059 -0.160 0.000 1.217 380 L HN 0.753 nan 8.230 nan 0.000 0.420 381 T N -0.087 114.283 114.554 -0.307 0.000 2.930 381 T HA 0.446 4.797 4.350 0.002 0.000 0.290 381 T C 0.717 175.330 174.700 -0.146 0.000 1.052 381 T CA -0.601 61.211 62.100 -0.481 0.000 1.017 381 T CB 1.197 69.871 68.868 -0.323 0.000 1.137 381 T HN 0.650 nan 8.240 nan 0.000 0.511 382 E N 0.784 120.917 120.200 -0.111 0.000 2.118 382 E HA -0.094 4.257 4.350 0.002 0.000 0.195 382 E C 2.202 178.821 176.600 0.032 0.000 0.992 382 E CA 1.270 57.670 56.400 -0.001 0.000 0.804 382 E CB -0.633 29.084 29.700 0.029 0.000 0.741 382 E HN 0.887 nan 8.360 nan 0.000 0.458 383 G N 0.811 109.628 108.800 0.029 0.000 2.440 383 G HA2 -0.323 3.638 3.960 0.002 0.000 0.218 383 G HA3 -0.323 3.638 3.960 0.002 0.000 0.218 383 G C 1.389 176.320 174.900 0.051 0.000 1.154 383 G CA 0.925 46.051 45.100 0.042 0.000 0.767 383 G HN 0.291 nan 8.290 nan 0.000 0.552 384 Y N 1.180 121.463 120.300 -0.029 0.000 2.081 384 Y HA -0.229 4.322 4.550 0.002 0.000 0.280 384 Y C 2.900 178.800 175.900 0.002 0.000 1.163 384 Y CA 2.131 60.221 58.100 -0.017 0.000 1.135 384 Y CB -0.356 38.084 38.460 -0.033 0.000 0.970 384 Y HN 0.050 nan 8.280 nan 0.000 0.498 385 V N 0.337 120.326 119.914 0.124 0.000 2.358 385 V HA -0.279 3.842 4.120 0.002 0.000 0.246 385 V C 2.467 178.560 176.094 -0.003 0.000 1.047 385 V CA 2.246 64.589 62.300 0.072 0.000 1.035 385 V CB -0.697 31.181 31.823 0.092 0.000 0.658 385 V HN 0.306 nan 8.190 nan 0.000 0.452 386 R N -0.367 120.142 120.500 0.016 0.000 2.070 386 R HA -0.121 4.220 4.340 0.002 0.000 0.233 386 R C 2.396 178.733 176.300 0.062 0.000 1.137 386 R CA 1.737 57.857 56.100 0.033 0.000 0.945 386 R CB -0.457 29.874 30.300 0.051 0.000 0.845 386 R HN 0.469 nan 8.270 nan 0.000 0.430 387 L N 1.018 122.267 121.223 0.043 0.000 1.997 387 L HA -0.278 4.063 4.340 0.002 0.000 0.216 387 L C 1.369 178.268 176.870 0.048 0.000 1.074 387 L CA 1.777 56.661 54.840 0.072 0.000 0.763 387 L CB -0.316 41.692 42.059 -0.085 0.000 0.890 387 L HN 0.329 nan 8.230 nan 0.000 0.434 388 N N -0.939 117.679 118.700 -0.136 0.000 2.494 388 N HA -0.056 4.685 4.740 0.002 0.000 0.182 388 N C 1.693 177.164 175.510 -0.064 0.000 1.076 388 N CA 1.033 53.990 53.050 -0.156 0.000 0.908 388 N CB 0.294 38.551 38.487 -0.383 0.000 0.967 388 N HN 0.337 nan 8.380 nan 0.000 0.449 389 S N 0.544 116.222 115.700 -0.037 0.000 2.458 389 S HA 0.091 4.562 4.470 0.002 0.000 0.223 389 S C 1.503 176.067 174.600 -0.059 0.000 1.019 389 S CA 0.390 58.571 58.200 -0.031 0.000 0.937 389 S CB 0.344 63.532 63.200 -0.021 0.000 0.788 389 S HN 0.366 nan 8.310 nan 0.000 0.511 390 E N 0.077 120.235 120.200 -0.070 0.000 2.364 390 E HA 0.115 4.466 4.350 0.002 0.000 0.196 390 E C -0.894 175.327 176.600 -0.631 0.000 0.990 390 E CA 0.130 56.355 56.400 -0.291 0.000 0.886 390 E CB 0.342 29.852 29.700 -0.316 0.000 0.866 390 E HN 0.684 nan 8.360 nan 0.000 0.493 391 Y N -2.082 118.198 120.300 -0.034 0.000 4.031 391 Y HA -0.148 4.403 4.550 0.003 0.000 0.251 391 Y C 0.066 175.938 175.900 -0.046 0.000 1.791 391 Y CA -0.330 57.742 58.100 -0.045 0.000 2.048 391 Y CB -2.670 35.762 38.460 -0.048 0.000 1.713 391 Y HN -0.226 nan 8.280 nan 0.000 0.664 392 T N 0.000 114.608 114.554 0.090 0.000 3.816 392 T HA 0.000 4.351 4.350 0.002 0.000 0.228 392 T CA 0.000 62.129 62.100 0.049 0.000 1.349 392 T CB 0.000 68.885 68.868 0.029 0.000 0.612 392 T HN 0.000 nan 8.240 nan 0.000 0.658