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 2v4i_1_B 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 EVYPPDDALR AAVAEHLRGD EVVIGIDLAI ADGAFTVYGC DLTEGYVRLN DATA SEQUENCE SE 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 0.000 176.791 176.870 -0.132 0.000 1.165 182 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 182 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 183 L N 3.858 124.964 121.223 -0.195 0.000 2.409 183 L HA 0.646 4.971 4.340 -0.026 0.000 0.272 183 L C -0.448 176.081 176.870 -0.569 0.000 0.980 183 L CA -0.334 54.278 54.840 -0.380 0.000 0.826 183 L CB 2.200 44.153 42.059 -0.178 0.000 1.268 183 L HN 0.711 nan 8.230 nan 0.000 0.407 184 T N 2.821 116.840 114.554 -0.891 0.000 2.991 184 T HA 0.678 5.013 4.350 -0.026 0.000 0.303 184 T C -1.420 172.779 174.700 -0.834 0.000 1.015 184 T CA -0.244 61.379 62.100 -0.794 0.000 1.007 184 T CB 0.554 68.927 68.868 -0.825 0.000 1.034 184 T HN 0.215 nan 8.240 nan 0.000 0.446 185 F N 4.542 124.395 119.950 -0.161 0.000 2.493 185 F HA 0.714 5.226 4.527 -0.024 0.000 0.329 185 F C -0.496 175.218 175.800 -0.142 0.000 1.126 185 F CA -1.096 56.887 58.000 -0.029 0.000 0.937 185 F CB 1.294 40.330 39.000 0.060 0.000 1.146 185 F HN 0.429 nan 8.300 nan 0.000 0.442 186 F N 1.824 121.900 119.950 0.209 0.000 2.458 186 F HA 0.800 5.312 4.527 -0.026 0.000 0.330 186 F C 0.071 176.010 175.800 0.232 0.000 1.082 186 F CA -0.957 57.159 58.000 0.194 0.000 0.995 186 F CB 1.917 41.023 39.000 0.176 0.000 1.170 186 F HN 0.540 nan 8.300 nan 0.000 0.478 187 A N 1.559 124.610 122.820 0.384 0.000 2.398 187 A HA 0.728 5.033 4.320 -0.026 0.000 0.301 187 A C -0.845 176.906 177.584 0.277 0.000 1.041 187 A CA -0.560 51.668 52.037 0.318 0.000 0.711 187 A CB 1.777 20.918 19.000 0.235 0.000 1.240 187 A HN 0.667 nan 8.150 nan 0.000 0.420 188 T N 0.025 114.725 114.554 0.244 0.000 2.900 188 T HA 0.519 4.853 4.350 -0.026 0.000 0.303 188 T C -0.684 174.083 174.700 0.113 0.000 1.142 188 T CA 0.092 62.319 62.100 0.211 0.000 1.007 188 T CB 1.410 70.464 68.868 0.310 0.000 1.156 188 T HN 0.715 nan 8.240 nan 0.000 0.490 189 D N 1.194 121.644 120.400 0.084 0.000 2.398 189 D HA 0.366 4.990 4.640 -0.026 0.000 0.210 189 D C 0.825 177.128 176.300 0.006 0.000 1.094 189 D CA -0.258 53.765 54.000 0.039 0.000 0.839 189 D CB -0.077 40.746 40.800 0.039 0.000 0.963 189 D HN 0.607 nan 8.370 nan 0.000 0.506 190 A N 0.720 123.531 122.820 -0.015 0.000 2.466 190 A HA 0.280 4.585 4.320 -0.026 0.000 0.238 190 A C 0.369 177.878 177.584 -0.125 0.000 1.074 190 A CA -0.398 51.592 52.037 -0.078 0.000 0.774 190 A CB 0.233 19.142 19.000 -0.150 0.000 1.015 190 A HN 0.211 nan 8.150 nan 0.000 0.498 191 R N 1.344 121.783 120.500 -0.103 0.000 2.254 191 R HA 0.590 4.914 4.340 -0.026 0.000 0.318 191 R C -1.512 174.707 176.300 -0.136 0.000 1.031 191 R CA -0.196 55.846 56.100 -0.097 0.000 0.905 191 R CB 0.257 30.524 30.300 -0.055 0.000 1.050 191 R HN 0.698 nan 8.270 nan 0.000 0.456 192 L N 3.208 124.341 121.223 -0.149 0.000 2.436 192 L HA 0.234 4.559 4.340 -0.026 0.000 0.268 192 L C -0.684 176.132 176.870 -0.091 0.000 0.974 192 L CA -1.148 53.596 54.840 -0.158 0.000 0.826 192 L CB 2.051 43.942 42.059 -0.280 0.000 1.291 192 L HN 0.615 nan 8.230 nan 0.000 0.406 193 D N 4.630 124.994 120.400 -0.059 0.000 2.520 193 D HA 0.001 4.626 4.640 -0.026 0.000 0.243 193 D C -1.646 174.637 176.300 -0.030 0.000 1.160 193 D CA -1.000 52.980 54.000 -0.033 0.000 0.877 193 D CB 1.331 42.121 40.800 -0.017 0.000 1.150 193 D HN 0.188 nan 8.370 nan 0.000 0.494 194 P HA -0.218 nan 4.420 nan 0.000 0.215 194 P C 0.934 178.231 177.300 -0.004 0.000 1.163 194 P CA 2.390 65.479 63.100 -0.019 0.000 0.894 194 P CB 0.032 31.724 31.700 -0.012 0.000 0.791 195 A N -0.011 122.812 122.820 0.004 0.000 1.845 195 A HA -0.248 4.057 4.320 -0.026 0.000 0.215 195 A C 2.141 179.741 177.584 0.027 0.000 1.195 195 A CA 1.884 53.931 52.037 0.016 0.000 0.616 195 A CB -1.400 17.609 19.000 0.015 0.000 0.832 195 A HN 0.207 nan 8.150 nan 0.000 0.443 196 E N -0.708 119.506 120.200 0.023 0.000 2.204 196 E HA -0.248 4.087 4.350 -0.026 0.000 0.195 196 E C 2.186 178.819 176.600 0.055 0.000 0.990 196 E CA 1.182 57.603 56.400 0.036 0.000 0.821 196 E CB -0.144 29.572 29.700 0.027 0.000 0.750 196 E HN 0.822 nan 8.360 nan 0.000 0.477 197 Q N 0.892 120.713 119.800 0.035 0.000 2.083 197 Q HA -0.173 4.152 4.340 -0.026 0.000 0.198 197 Q C 1.191 177.254 176.000 0.104 0.000 0.969 197 Q CA 1.308 57.141 55.803 0.051 0.000 0.838 197 Q CB 0.195 28.916 28.738 -0.029 0.000 0.900 197 Q HN 0.118 nan 8.270 nan 0.000 0.436 198 D N 0.251 120.697 120.400 0.078 0.000 2.144 198 D HA -0.126 4.499 4.640 -0.026 0.000 0.199 198 D C 1.942 178.336 176.300 0.156 0.000 0.984 198 D CA 1.021 55.093 54.000 0.120 0.000 0.834 198 D CB 0.006 40.850 40.800 0.073 0.000 0.955 198 D HN 0.252 nan 8.370 nan 0.000 0.465 199 R N 0.310 120.875 120.500 0.109 0.000 2.066 199 R HA -0.001 4.324 4.340 -0.026 0.000 0.232 199 R C 2.498 178.861 176.300 0.104 0.000 1.131 199 R CA 0.759 56.914 56.100 0.091 0.000 0.955 199 R CB -0.559 29.780 30.300 0.065 0.000 0.851 199 R HN 0.281 nan 8.270 nan 0.000 0.432 200 L N -0.624 120.677 121.223 0.130 0.000 2.275 200 L HA -0.034 4.291 4.340 -0.026 0.000 0.215 200 L C 1.996 178.960 176.870 0.156 0.000 1.119 200 L CA 1.268 56.189 54.840 0.136 0.000 0.790 200 L CB -0.340 41.821 42.059 0.171 0.000 0.919 200 L HN 0.036 nan 8.230 nan 0.000 0.443 201 F N 1.259 121.229 119.950 0.033 0.000 2.187 201 F HA 0.013 4.526 4.527 -0.024 0.000 0.295 201 F C 2.642 178.438 175.800 -0.007 0.000 1.091 201 F CA 1.116 59.114 58.000 -0.004 0.000 1.308 201 F CB -0.182 38.815 39.000 -0.004 0.000 1.030 201 F HN -0.066 nan 8.300 nan 0.000 0.487 202 R N 0.071 120.551 120.500 -0.034 0.000 2.070 202 R HA -0.108 4.217 4.340 -0.026 0.000 0.233 202 R C 2.399 178.638 176.300 -0.102 0.000 1.137 202 R CA 1.644 57.675 56.100 -0.115 0.000 0.945 202 R CB -0.387 29.914 30.300 0.002 0.000 0.845 202 R HN 0.217 nan 8.270 nan 0.000 0.430 203 R N 0.022 120.507 120.500 -0.026 0.000 2.119 203 R HA -0.167 4.157 4.340 -0.026 0.000 0.246 203 R C 2.234 178.519 176.300 -0.025 0.000 1.146 203 R CA 1.750 57.850 56.100 -0.000 0.000 0.962 203 R CB -0.482 29.837 30.300 0.031 0.000 0.863 203 R HN 0.122 nan 8.270 nan 0.000 0.442 204 V N 0.652 120.517 119.914 -0.082 0.000 2.453 204 V HA -0.195 3.910 4.120 -0.026 0.000 0.247 204 V C 2.304 178.259 176.094 -0.231 0.000 1.048 204 V CA 1.298 63.513 62.300 -0.141 0.000 1.049 204 V CB -0.262 31.461 31.823 -0.168 0.000 0.672 204 V HN 0.277 nan 8.190 nan 0.000 0.457 205 M N -0.368 119.049 119.600 -0.305 0.000 2.229 205 M HA -0.123 4.342 4.480 -0.026 0.000 0.264 205 M C 1.845 178.096 176.300 -0.082 0.000 1.063 205 M CA 1.406 56.571 55.300 -0.225 0.000 1.114 205 M CB -1.224 31.131 32.600 -0.409 0.000 1.387 205 M HN 0.336 nan 8.290 nan 0.000 0.420 206 D N -0.019 120.348 120.400 -0.054 0.000 2.144 206 D HA -0.080 4.545 4.640 -0.026 0.000 0.200 206 D C 1.992 178.389 176.300 0.162 0.000 0.978 206 D CA 0.899 54.934 54.000 0.058 0.000 0.833 206 D CB -0.073 40.769 40.800 0.071 0.000 0.961 206 D HN 0.252 nan 8.370 nan 0.000 0.470 207 R N 0.063 120.593 120.500 0.050 0.000 2.310 207 R HA 0.082 4.407 4.340 -0.026 0.000 0.202 207 R C 1.521 177.745 176.300 -0.127 0.000 0.933 207 R CA 0.578 56.661 56.100 -0.029 0.000 1.054 207 R CB 0.368 30.654 30.300 -0.025 0.000 0.985 207 R HN 0.371 nan 8.270 nan 0.000 0.489 208 T N -3.481 110.966 114.554 -0.179 0.000 3.429 208 T HA 0.117 4.452 4.350 -0.026 0.000 0.212 208 T C 1.520 176.022 174.700 -0.330 0.000 0.980 208 T CA -0.161 61.713 62.100 -0.376 0.000 1.201 208 T CB -0.517 67.975 68.868 -0.627 0.000 1.289 208 T HN -0.059 nan 8.240 nan 0.000 0.346 209 F N 2.498 122.395 119.950 -0.088 0.000 2.367 209 F HA 0.360 4.874 4.527 -0.021 0.000 0.298 209 F C 2.022 177.813 175.800 -0.015 0.000 1.094 209 F CA 0.332 58.303 58.000 -0.049 0.000 1.409 209 F CB -0.469 38.494 39.000 -0.061 0.000 1.064 209 F HN 0.191 nan 8.300 nan 0.000 0.528 210 N N 0.006 118.785 118.700 0.132 0.000 2.449 210 N HA 0.129 4.854 4.740 -0.026 0.000 0.191 210 N C 0.824 176.407 175.510 0.122 0.000 1.161 210 N CA 0.527 53.636 53.050 0.099 0.000 0.863 210 N CB 0.166 38.689 38.487 0.061 0.000 0.980 210 N HN 0.151 nan 8.380 nan 0.000 0.458 211 A N -0.351 122.560 122.820 0.152 0.000 2.616 211 A HA 0.346 4.651 4.320 -0.026 0.000 0.294 211 A C -0.192 177.521 177.584 0.216 0.000 1.091 211 A CA -0.292 51.890 52.037 0.242 0.000 0.971 211 A CB 0.526 19.760 19.000 0.390 0.000 1.222 211 A HN 0.008 nan 8.150 nan 0.000 0.521 212 V N -0.551 119.452 119.914 0.148 0.000 2.789 212 V HA 0.829 4.934 4.120 -0.026 0.000 0.311 212 V C -0.947 175.210 176.094 0.105 0.000 1.073 212 V CA -0.249 62.137 62.300 0.144 0.000 0.921 212 V CB 2.221 34.106 31.823 0.103 0.000 1.009 212 V HN 0.298 nan 8.190 nan 0.000 0.426 213 S N 5.182 120.937 115.700 0.092 0.000 2.575 213 S HA 0.582 5.036 4.470 -0.026 0.000 0.278 213 S C 0.020 174.651 174.600 0.052 0.000 1.139 213 S CA -0.654 57.583 58.200 0.062 0.000 0.954 213 S CB 1.510 64.733 63.200 0.039 0.000 1.054 213 S HN 0.591 nan 8.310 nan 0.000 0.483 214 I N 2.737 123.336 120.570 0.049 0.000 2.947 214 I HA 0.215 4.370 4.170 -0.026 0.000 0.263 214 I C 0.852 176.953 176.117 -0.026 0.000 1.130 214 I CA 0.802 62.122 61.300 0.032 0.000 1.448 214 I CB -0.473 37.577 38.000 0.084 0.000 1.222 214 I HN 0.788 nan 8.210 nan 0.000 0.453 215 D N -1.010 119.397 120.400 0.012 0.000 2.651 215 D HA 0.003 4.628 4.640 -0.026 0.000 0.280 215 D C 0.816 177.127 176.300 0.017 0.000 1.496 215 D CA 0.886 54.875 54.000 -0.017 0.000 0.792 215 D CB -0.477 40.370 40.800 0.079 0.000 1.144 215 D HN 0.262 nan 8.370 nan 0.000 0.470 216 T N -2.991 111.573 114.554 0.018 0.000 8.413 216 T HA -0.293 4.042 4.350 -0.026 0.000 0.334 216 T C -0.204 174.513 174.700 0.029 0.000 1.928 216 T CA 1.416 63.527 62.100 0.018 0.000 2.815 216 T CB -2.215 66.656 68.868 0.004 0.000 2.611 216 T HN 0.276 nan 8.240 nan 0.000 1.239 217 D N 2.789 123.216 120.400 0.045 0.000 2.608 217 D HA 0.255 4.880 4.640 -0.026 0.000 0.224 217 D C 0.304 176.628 176.300 0.039 0.000 1.123 217 D CA 0.199 54.226 54.000 0.045 0.000 1.030 217 D CB 0.472 41.309 40.800 0.061 0.000 1.093 217 D HN 0.563 nan 8.370 nan 0.000 0.497 218 T N 1.012 115.584 114.554 0.030 0.000 2.849 218 T HA 0.029 4.363 4.350 -0.026 0.000 0.289 218 T C 1.033 175.747 174.700 0.024 0.000 1.010 218 T CA 0.239 62.355 62.100 0.026 0.000 1.161 218 T CB 0.373 69.252 68.868 0.019 0.000 0.989 218 T HN 0.295 nan 8.240 nan 0.000 0.523 219 S N 2.053 117.767 115.700 0.022 0.000 2.707 219 S HA 0.344 4.798 4.470 -0.026 0.000 0.276 219 S C 1.458 176.068 174.600 0.016 0.000 1.179 219 S CA -0.277 57.935 58.200 0.020 0.000 0.992 219 S CB 1.100 64.311 63.200 0.019 0.000 1.030 219 S HN 0.765 nan 8.310 nan 0.000 0.554 220 T N -1.656 112.907 114.554 0.016 0.000 3.169 220 T HA 0.251 4.585 4.350 -0.026 0.000 0.250 220 T C 0.684 175.394 174.700 0.017 0.000 1.111 220 T CA 0.248 62.357 62.100 0.016 0.000 1.010 220 T CB -0.408 68.469 68.868 0.015 0.000 0.984 220 T HN 0.483 nan 8.240 nan 0.000 0.537 221 S N 0.318 116.027 115.700 0.016 0.000 2.911 221 S HA 0.195 4.649 4.470 -0.026 0.000 0.261 221 S C -0.627 173.977 174.600 0.007 0.000 1.021 221 S CA -0.624 57.587 58.200 0.018 0.000 1.222 221 S CB 0.315 63.529 63.200 0.023 0.000 1.171 221 S HN 0.394 nan 8.310 nan 0.000 0.669 222 D N 3.476 123.874 120.400 -0.003 0.000 2.531 222 D HA 0.237 4.861 4.640 -0.026 0.000 0.239 222 D C -0.171 176.106 176.300 -0.039 0.000 1.144 222 D CA 1.231 55.214 54.000 -0.027 0.000 0.869 222 D CB 0.587 41.377 40.800 -0.017 0.000 1.160 222 D HN 0.062 nan 8.370 nan 0.000 0.484 223 T N 1.035 115.531 114.554 -0.096 0.000 3.071 223 T HA 0.643 4.977 4.350 -0.026 0.000 0.311 223 T C -0.870 173.676 174.700 -0.256 0.000 1.042 223 T CA -0.720 61.317 62.100 -0.104 0.000 1.028 223 T CB 1.635 70.490 68.868 -0.021 0.000 1.068 223 T HN 0.322 nan 8.240 nan 0.000 0.451 224 A N 3.149 125.884 122.820 -0.142 0.000 2.375 224 A HA 0.789 5.094 4.320 -0.026 0.000 0.291 224 A C -0.683 176.984 177.584 0.138 0.000 1.160 224 A CA -0.583 51.386 52.037 -0.113 0.000 0.747 224 A CB 0.703 19.643 19.000 -0.101 0.000 1.170 224 A HN 0.669 nan 8.150 nan 0.000 0.458 225 V N 2.174 122.113 119.914 0.043 0.000 2.769 225 V HA 0.710 4.814 4.120 -0.026 0.000 0.312 225 V C -0.691 175.263 176.094 -0.234 0.000 1.061 225 V CA -0.730 61.490 62.300 -0.134 0.000 0.931 225 V CB 1.731 33.458 31.823 -0.160 0.000 1.010 225 V HN 0.857 nan 8.190 nan 0.000 0.433 226 L N 3.781 124.595 121.223 -0.681 0.000 2.376 226 L HA 0.722 5.047 4.340 -0.026 0.000 0.275 226 L C -1.452 175.116 176.870 -0.504 0.000 0.987 226 L CA 0.053 54.614 54.840 -0.465 0.000 0.828 226 L CB 1.284 42.980 42.059 -0.604 0.000 1.249 226 L HN 0.469 nan 8.230 nan 0.000 0.409 227 F N 4.496 124.457 119.950 0.019 0.000 2.415 227 F HA 0.744 5.256 4.527 -0.025 0.000 0.348 227 F C 0.556 176.359 175.800 0.004 0.000 1.119 227 F CA -0.464 57.535 58.000 -0.002 0.000 1.069 227 F CB 1.957 40.966 39.000 0.015 0.000 1.124 227 F HN 0.609 nan 8.300 nan 0.000 0.472 228 A N 3.457 126.351 122.820 0.124 0.000 2.586 228 A HA 0.459 4.764 4.320 -0.026 0.000 0.320 228 A C -0.689 176.907 177.584 0.020 0.000 1.281 228 A CA -0.906 51.151 52.037 0.034 0.000 0.775 228 A CB -0.267 18.678 19.000 -0.091 0.000 1.122 228 A HN 0.713 nan 8.150 nan 0.000 0.470 229 N N 0.952 119.674 118.700 0.037 0.000 2.529 229 N HA 0.374 5.099 4.740 -0.026 0.000 0.278 229 N C 0.858 176.365 175.510 -0.006 0.000 1.146 229 N CA 0.065 53.121 53.050 0.011 0.000 0.980 229 N CB 1.270 39.761 38.487 0.008 0.000 1.124 229 N HN 0.243 nan 8.380 nan 0.000 0.458 230 G N 0.760 109.552 108.800 -0.014 0.000 3.124 230 G HA2 0.050 3.994 3.960 -0.026 0.000 0.212 230 G HA3 0.050 3.994 3.960 -0.026 0.000 0.212 230 G C 0.610 175.503 174.900 -0.012 0.000 1.181 230 G CA -0.348 44.739 45.100 -0.021 0.000 0.803 230 G HN 0.646 nan 8.290 nan 0.000 0.529 231 L N 0.335 121.556 121.223 -0.004 0.000 3.062 231 L HA 0.278 4.602 4.340 -0.026 0.000 0.264 231 L C 1.582 178.455 176.870 0.005 0.000 1.242 231 L CA 0.403 55.243 54.840 0.000 0.000 1.072 231 L CB -0.306 41.754 42.059 0.002 0.000 1.420 231 L HN 0.285 nan 8.230 nan 0.000 0.412 232 A N -0.907 121.915 122.820 0.003 0.000 2.709 232 A HA 0.529 4.833 4.320 -0.026 0.000 0.212 232 A C 0.786 178.373 177.584 0.005 0.000 1.280 232 A CA 0.332 52.375 52.037 0.010 0.000 1.034 232 A CB 0.283 19.296 19.000 0.021 0.000 1.255 232 A HN 0.516 nan 8.150 nan 0.000 0.547 233 G N -1.200 107.597 108.800 -0.005 0.000 2.746 233 G HA2 0.446 4.391 3.960 -0.026 0.000 0.685 233 G HA3 0.446 4.391 3.960 -0.026 0.000 0.685 233 G C -0.153 174.736 174.900 -0.017 0.000 1.350 233 G CA 0.280 45.375 45.100 -0.008 0.000 0.837 233 G HN 1.728 nan 8.290 nan 0.000 0.564 234 E N -1.038 119.151 120.200 -0.017 0.000 2.452 234 E HA 0.486 4.821 4.350 -0.026 0.000 0.261 234 E C 0.493 177.085 176.600 -0.013 0.000 0.987 234 E CA 0.621 57.007 56.400 -0.023 0.000 0.926 234 E CB 1.132 30.823 29.700 -0.015 0.000 0.934 234 E HN 1.925 nan 8.360 nan 0.000 0.452 235 V N 2.881 122.782 119.914 -0.022 0.000 2.735 235 V HA 0.279 4.384 4.120 -0.026 0.000 0.310 235 V C -0.214 175.893 176.094 0.023 0.000 1.061 235 V CA -1.009 61.298 62.300 0.012 0.000 0.913 235 V CB 2.163 34.004 31.823 0.029 0.000 1.005 235 V HN 0.947 nan 8.190 nan 0.000 0.428 236 D N 2.999 123.428 120.400 0.048 0.000 2.426 236 D HA 0.159 4.783 4.640 -0.026 0.000 0.261 236 D C 1.144 177.498 176.300 0.090 0.000 1.245 236 D CA 0.777 54.810 54.000 0.054 0.000 0.917 236 D CB 1.576 42.406 40.800 0.051 0.000 1.123 236 D HN 0.686 nan 8.370 nan 0.000 0.508 237 A N 3.836 126.700 122.820 0.074 0.000 1.948 237 A HA -0.101 4.204 4.320 -0.026 0.000 0.220 237 A C 2.113 179.784 177.584 0.145 0.000 1.177 237 A CA 1.833 53.939 52.037 0.114 0.000 0.636 237 A CB -0.864 18.178 19.000 0.070 0.000 0.815 237 A HN 0.662 nan 8.150 nan 0.000 0.449 238 G N -0.917 107.938 108.800 0.092 0.000 2.443 238 G HA2 -0.134 3.811 3.960 -0.026 0.000 0.219 238 G HA3 -0.134 3.811 3.960 -0.026 0.000 0.219 238 G C 1.374 176.316 174.900 0.069 0.000 1.131 238 G CA 0.883 46.025 45.100 0.070 0.000 0.775 238 G HN 0.680 nan 8.290 nan 0.000 0.547 239 E N -0.891 119.364 120.200 0.092 0.000 2.318 239 E HA 0.082 4.416 4.350 -0.026 0.000 0.193 239 E C 1.749 178.417 176.600 0.115 0.000 0.998 239 E CA -0.120 56.329 56.400 0.082 0.000 0.859 239 E CB 0.002 29.749 29.700 0.079 0.000 0.812 239 E HN 0.492 nan 8.360 nan 0.000 0.492 240 F N 1.880 121.846 119.950 0.026 0.000 2.416 240 F HA 0.021 4.534 4.527 -0.023 0.000 0.296 240 F C 2.114 177.936 175.800 0.037 0.000 1.099 240 F CA 0.932 58.953 58.000 0.034 0.000 1.427 240 F CB 0.323 39.343 39.000 0.034 0.000 1.079 240 F HN -0.133 nan 8.300 nan 0.000 0.536 241 E N 0.498 120.742 120.200 0.073 0.000 2.152 241 E HA -0.168 4.166 4.350 -0.026 0.000 0.192 241 E C 2.271 178.837 176.600 -0.056 0.000 0.983 241 E CA 1.202 57.601 56.400 -0.001 0.000 0.818 241 E CB -0.043 29.701 29.700 0.073 0.000 0.758 241 E HN 0.605 nan 8.360 nan 0.000 0.467 242 E N 0.639 120.812 120.200 -0.045 0.000 2.051 242 E HA -0.122 4.213 4.350 -0.026 0.000 0.192 242 E C 1.912 178.473 176.600 -0.064 0.000 0.991 242 E CA 1.391 57.760 56.400 -0.053 0.000 0.799 242 E CB -0.827 28.848 29.700 -0.041 0.000 0.748 242 E HN 0.428 nan 8.360 nan 0.000 0.449 243 A N -0.023 122.721 122.820 -0.126 0.000 1.929 243 A HA 0.176 4.481 4.320 -0.026 0.000 0.216 243 A C 2.413 179.862 177.584 -0.224 0.000 1.176 243 A CA 1.607 53.556 52.037 -0.146 0.000 0.628 243 A CB -0.352 18.562 19.000 -0.144 0.000 0.816 243 A HN 0.546 nan 8.150 nan 0.000 0.444 244 L N -0.777 120.183 121.223 -0.437 0.000 2.083 244 L HA -0.162 4.163 4.340 -0.026 0.000 0.209 244 L C 2.308 179.039 176.870 -0.232 0.000 1.083 244 L CA 2.436 57.006 54.840 -0.450 0.000 0.752 244 L CB -0.818 40.888 42.059 -0.590 0.000 0.899 244 L HN 0.609 nan 8.230 nan 0.000 0.433 245 H N -0.736 118.201 119.070 -0.221 0.000 2.270 245 H HA -0.130 4.413 4.556 -0.023 0.000 0.299 245 H C 1.841 177.092 175.328 -0.128 0.000 1.077 245 H CA 2.080 58.030 56.048 -0.164 0.000 1.294 245 H CB -0.104 29.577 29.762 -0.135 0.000 1.371 245 H HN 0.327 nan 8.280 nan 0.000 0.491 246 T N 0.976 115.597 114.554 0.112 0.000 2.778 246 T HA -0.148 4.186 4.350 -0.026 0.000 0.269 246 T C 2.109 176.819 174.700 0.017 0.000 1.050 246 T CA 1.359 63.499 62.100 0.067 0.000 1.137 246 T CB -0.463 68.424 68.868 0.030 0.000 0.860 246 T HN 0.498 nan 8.240 nan 0.000 0.468 247 A N 1.127 123.963 122.820 0.027 0.000 1.898 247 A HA 0.346 4.651 4.320 -0.026 0.000 0.214 247 A C 2.646 180.349 177.584 0.198 0.000 1.183 247 A CA 1.485 53.602 52.037 0.132 0.000 0.622 247 A CB -1.031 18.110 19.000 0.236 0.000 0.824 247 A HN 0.486 nan 8.150 nan 0.000 0.444 248 A N -0.353 122.525 122.820 0.098 0.000 1.877 248 A HA -0.046 4.259 4.320 -0.026 0.000 0.216 248 A C 2.102 179.496 177.584 -0.317 0.000 1.186 248 A CA 1.727 53.803 52.037 0.066 0.000 0.620 248 A CB -0.646 18.244 19.000 -0.183 0.000 0.822 248 A HN 0.724 nan 8.150 nan 0.000 0.443 249 L N -0.424 120.586 121.223 -0.354 0.000 2.201 249 L HA 0.010 4.334 4.340 -0.026 0.000 0.212 249 L C 2.509 179.210 176.870 -0.280 0.000 1.105 249 L CA 1.837 56.442 54.840 -0.392 0.000 0.775 249 L CB -0.612 41.286 42.059 -0.269 0.000 0.913 249 L HN 0.336 nan 8.230 nan 0.000 0.440 250 A N -0.564 122.171 122.820 -0.141 0.000 1.898 250 A HA -0.104 4.201 4.320 -0.026 0.000 0.216 250 A C 2.214 179.750 177.584 -0.081 0.000 1.181 250 A CA 1.763 53.750 52.037 -0.084 0.000 0.620 250 A CB -0.726 18.265 19.000 -0.015 0.000 0.819 250 A HN 0.465 nan 8.150 nan 0.000 0.442 251 L N -0.671 120.529 121.223 -0.039 0.000 2.056 251 L HA -0.130 4.194 4.340 -0.026 0.000 0.207 251 L C 2.533 179.372 176.870 -0.053 0.000 1.078 251 L CA 0.819 55.678 54.840 0.031 0.000 0.749 251 L CB -0.555 41.651 42.059 0.245 0.000 0.901 251 L HN 0.228 nan 8.230 nan 0.000 0.433 252 V N 0.201 119.934 119.914 -0.302 0.000 2.255 252 V HA -0.342 3.763 4.120 -0.026 0.000 0.247 252 V C 2.534 178.463 176.094 -0.276 0.000 1.051 252 V CA 1.891 63.953 62.300 -0.397 0.000 1.018 252 V CB -0.524 30.886 31.823 -0.689 0.000 0.641 252 V HN 0.433 nan 8.190 nan 0.000 0.445 253 K N -0.408 119.796 120.400 -0.327 0.000 2.103 253 K HA -0.228 4.076 4.320 -0.026 0.000 0.207 253 K C 1.848 178.397 176.600 -0.086 0.000 1.048 253 K CA 1.817 57.974 56.287 -0.218 0.000 0.930 253 K CB -0.392 31.990 32.500 -0.198 0.000 0.716 253 K HN 0.487 nan 8.250 nan 0.000 0.444 254 D N 0.993 121.355 120.400 -0.063 0.000 2.117 254 D HA -0.111 4.514 4.640 -0.026 0.000 0.197 254 D C 1.872 178.176 176.300 0.006 0.000 0.987 254 D CA 0.903 54.894 54.000 -0.014 0.000 0.829 254 D CB -0.176 40.624 40.800 0.001 0.000 0.961 254 D HN 0.137 nan 8.370 nan 0.000 0.460 255 I N 0.789 121.366 120.570 0.012 0.000 2.142 255 I HA -0.270 3.885 4.170 -0.026 0.000 0.240 255 I C 2.282 178.424 176.117 0.041 0.000 1.078 255 I CA 1.197 62.523 61.300 0.042 0.000 1.343 255 I CB -0.196 37.850 38.000 0.077 0.000 1.046 255 I HN -0.041 nan 8.210 nan 0.000 0.405 256 A N -0.809 122.026 122.820 0.025 0.000 2.066 256 A HA -0.126 4.179 4.320 -0.026 0.000 0.218 256 A C 2.366 179.982 177.584 0.052 0.000 1.157 256 A CA 1.537 53.605 52.037 0.052 0.000 0.670 256 A CB -0.417 18.629 19.000 0.077 0.000 0.804 256 A HN 0.342 nan 8.150 nan 0.000 0.453 257 S N -0.956 114.765 115.700 0.036 0.000 2.522 257 S HA -0.040 4.414 4.470 -0.026 0.000 0.227 257 S C 1.060 175.684 174.600 0.040 0.000 0.986 257 S CA 1.004 59.226 58.200 0.037 0.000 0.929 257 S CB -0.105 63.110 63.200 0.025 0.000 0.769 257 S HN 0.628 nan 8.310 nan 0.000 0.529 258 D N 0.722 121.147 120.400 0.042 0.000 2.501 258 D HA 0.240 4.865 4.640 -0.026 0.000 0.224 258 D C 0.740 177.075 176.300 0.058 0.000 1.202 258 D CA -0.158 53.869 54.000 0.044 0.000 0.829 258 D CB 0.025 40.846 40.800 0.036 0.000 1.023 258 D HN 0.257 nan 8.370 nan 0.000 0.499 259 G N 0.738 109.579 108.800 0.069 0.000 2.568 259 G HA2 -0.065 3.880 3.960 -0.026 0.000 0.231 259 G HA3 -0.065 3.880 3.960 -0.026 0.000 0.231 259 G C 0.111 175.081 174.900 0.116 0.000 1.261 259 G CA -0.285 44.871 45.100 0.095 0.000 0.855 259 G HN 0.266 nan 8.290 nan 0.000 0.576 260 E N 0.655 120.954 120.200 0.165 0.000 2.493 260 E HA 0.227 4.562 4.350 -0.026 0.000 0.255 260 E C 1.371 178.076 176.600 0.175 0.000 0.999 260 E CA 0.813 57.293 56.400 0.133 0.000 0.934 260 E CB 0.249 29.977 29.700 0.047 0.000 0.940 260 E HN 0.953 nan 8.360 nan 0.000 0.473 261 G N 2.763 111.616 108.800 0.089 0.000 2.269 261 G HA2 -0.354 3.591 3.960 -0.026 0.000 0.277 261 G HA3 -0.354 3.591 3.960 -0.026 0.000 0.277 261 G C 0.540 175.492 174.900 0.086 0.000 1.008 261 G CA 0.414 45.562 45.100 0.080 0.000 0.774 261 G HN 0.744 nan 8.290 nan 0.000 0.511 262 A N -1.242 121.632 122.820 0.090 0.000 2.256 262 A HA 0.905 5.210 4.320 -0.026 0.000 0.276 262 A C 1.434 179.063 177.584 0.074 0.000 1.259 262 A CA 1.030 53.109 52.037 0.070 0.000 0.813 262 A CB 0.534 19.574 19.000 0.066 0.000 1.200 262 A HN 1.962 nan 8.150 nan 0.000 0.506 263 A N -1.681 121.189 122.820 0.083 0.000 2.691 263 A HA 0.365 4.670 4.320 -0.026 0.000 0.185 263 A C 0.065 177.686 177.584 0.061 0.000 1.435 263 A CA 0.517 52.602 52.037 0.080 0.000 1.075 263 A CB 0.093 19.163 19.000 0.116 0.000 1.297 263 A HN 0.861 nan 8.150 nan 0.000 0.502 264 K N 0.003 120.439 120.400 0.061 0.000 2.542 264 K HA 0.690 4.995 4.320 -0.026 0.000 0.259 264 K C -1.178 175.451 176.600 0.047 0.000 0.932 264 K CA -0.687 55.624 56.287 0.040 0.000 0.820 264 K CB 1.884 34.394 32.500 0.017 0.000 1.345 264 K HN 0.271 nan 8.250 nan 0.000 0.432 265 L N 2.937 124.190 121.223 0.050 0.000 2.375 265 L HA 0.574 4.899 4.340 -0.026 0.000 0.271 265 L C -1.082 175.833 176.870 0.075 0.000 1.107 265 L CA -0.675 54.210 54.840 0.075 0.000 0.806 265 L CB 0.693 42.807 42.059 0.092 0.000 1.146 265 L HN 0.647 nan 8.230 nan 0.000 0.447 266 I N 3.747 124.371 120.570 0.090 0.000 2.498 266 I HA 0.392 4.547 4.170 -0.026 0.000 0.290 266 I C -0.825 175.318 176.117 0.044 0.000 1.032 266 I CA -0.488 60.853 61.300 0.068 0.000 1.073 266 I CB 1.955 39.987 38.000 0.054 0.000 1.251 266 I HN 0.647 nan 8.210 nan 0.000 0.426 267 E N 6.288 126.485 120.200 -0.005 0.000 2.216 267 E HA 0.455 4.790 4.350 -0.026 0.000 0.260 267 E C -1.720 174.780 176.600 -0.166 0.000 0.880 267 E CA -0.619 55.667 56.400 -0.189 0.000 0.765 267 E CB 1.892 31.525 29.700 -0.113 0.000 1.174 267 E HN 0.409 nan 8.360 nan 0.000 0.417 268 V N 5.502 125.284 119.914 -0.220 0.000 2.320 268 V HA 0.167 4.271 4.120 -0.026 0.000 0.265 268 V C -0.150 175.863 176.094 -0.135 0.000 1.048 268 V CA -0.555 61.667 62.300 -0.131 0.000 0.865 268 V CB 0.770 32.544 31.823 -0.083 0.000 1.043 268 V HN 0.714 nan 8.190 nan 0.000 0.474 269 Q N 3.720 123.455 119.800 -0.108 0.000 2.389 269 Q HA 0.408 4.733 4.340 -0.026 0.000 0.244 269 Q C -0.667 175.302 176.000 -0.052 0.000 1.056 269 Q CA -0.271 55.481 55.803 -0.084 0.000 0.908 269 Q CB 1.599 30.292 28.738 -0.075 0.000 1.273 269 Q HN 0.595 nan 8.270 nan 0.000 0.471 270 V N 3.046 122.948 119.914 -0.019 0.000 2.427 270 V HA 0.456 4.561 4.120 -0.026 0.000 0.286 270 V C 0.407 176.508 176.094 0.011 0.000 1.034 270 V CA -0.334 61.964 62.300 -0.002 0.000 0.893 270 V CB 1.372 33.208 31.823 0.022 0.000 0.982 270 V HN 0.878 nan 8.190 nan 0.000 0.452 271 T N 0.176 114.728 114.554 -0.003 0.000 2.838 271 T HA 0.688 5.022 4.350 -0.026 0.000 0.292 271 T C 0.727 175.426 174.700 -0.002 0.000 1.113 271 T CA -0.082 62.018 62.100 -0.001 0.000 1.008 271 T CB 1.692 70.552 68.868 -0.014 0.000 1.259 271 T HN 1.708 nan 8.240 nan 0.000 0.520 272 G N -0.045 108.755 108.800 -0.001 0.000 2.179 272 G HA2 0.092 4.036 3.960 -0.026 0.000 0.257 272 G HA3 0.092 4.036 3.960 -0.026 0.000 0.257 272 G C 0.495 175.395 174.900 0.000 0.000 1.010 272 G CA 0.341 45.439 45.100 -0.003 0.000 0.736 272 G HN 1.453 nan 8.290 nan 0.000 0.513 273 A N -0.248 122.575 122.820 0.005 0.000 2.292 273 A HA 0.712 5.016 4.320 -0.026 0.000 0.265 273 A C 1.642 179.228 177.584 0.002 0.000 1.133 273 A CA 0.946 52.985 52.037 0.003 0.000 0.807 273 A CB 0.148 19.152 19.000 0.007 0.000 1.102 273 A HN 1.180 nan 8.150 nan 0.000 0.502 274 R N -0.832 119.667 120.500 -0.001 0.000 2.161 274 R HA 0.055 4.380 4.340 -0.026 0.000 0.213 274 R C -0.512 175.788 176.300 0.001 0.000 1.055 274 R CA 1.451 57.550 56.100 -0.002 0.000 0.996 274 R CB -0.126 30.171 30.300 -0.005 0.000 0.901 274 R HN 0.797 nan 8.270 nan 0.000 0.456 275 D N -1.828 118.573 120.400 0.002 0.000 2.665 275 D HA 0.086 4.711 4.640 -0.026 0.000 0.287 275 D C -0.576 175.733 176.300 0.014 0.000 1.266 275 D CA -0.776 53.229 54.000 0.008 0.000 0.830 275 D CB 0.246 41.047 40.800 0.001 0.000 1.356 275 D HN -0.211 nan 8.370 nan 0.000 0.437 276 D N -0.133 120.287 120.400 0.034 0.000 2.144 276 D HA -0.016 4.609 4.640 -0.026 0.000 0.200 276 D C 1.929 178.207 176.300 -0.036 0.000 0.978 276 D CA 1.991 56.035 54.000 0.072 0.000 0.833 276 D CB -0.409 40.480 40.800 0.150 0.000 0.961 276 D HN 0.520 nan 8.370 nan 0.000 0.470 277 A N 0.896 123.677 122.820 -0.065 0.000 1.883 277 A HA -0.258 4.047 4.320 -0.026 0.000 0.217 277 A C 2.152 179.654 177.584 -0.137 0.000 1.186 277 A CA 1.813 53.772 52.037 -0.132 0.000 0.624 277 A CB -0.748 18.203 19.000 -0.082 0.000 0.822 277 A HN 0.228 nan 8.150 nan 0.000 0.444 278 Q N -0.668 119.086 119.800 -0.077 0.000 2.050 278 Q HA -0.155 4.170 4.340 -0.026 0.000 0.202 278 Q C 2.234 178.196 176.000 -0.063 0.000 0.980 278 Q CA 1.633 57.399 55.803 -0.062 0.000 0.840 278 Q CB -0.345 28.372 28.738 -0.034 0.000 0.898 278 Q HN 0.609 nan 8.270 nan 0.000 0.424 279 A N 1.130 123.927 122.820 -0.038 0.000 1.978 279 A HA -0.226 4.079 4.320 -0.026 0.000 0.220 279 A C 1.995 179.565 177.584 -0.024 0.000 1.170 279 A CA 1.754 53.792 52.037 0.002 0.000 0.636 279 A CB -0.483 18.561 19.000 0.074 0.000 0.810 279 A HN 0.390 nan 8.150 nan 0.000 0.448 280 K N -0.596 119.696 120.400 -0.181 0.000 2.044 280 K HA -0.083 4.221 4.320 -0.026 0.000 0.204 280 K C 2.298 178.774 176.600 -0.206 0.000 1.049 280 K CA 0.906 56.974 56.287 -0.366 0.000 0.945 280 K CB -0.244 31.641 32.500 -1.025 0.000 0.724 280 K HN 0.378 nan 8.250 nan 0.000 0.440 281 R N 0.552 120.945 120.500 -0.177 0.000 2.134 281 R HA -0.177 4.148 4.340 -0.026 0.000 0.248 281 R C 2.051 178.308 176.300 -0.072 0.000 1.143 281 R CA 2.132 58.166 56.100 -0.109 0.000 0.957 281 R CB -0.352 29.895 30.300 -0.088 0.000 0.867 281 R HN 0.117 nan 8.270 nan 0.000 0.441 282 V N -0.350 119.529 119.914 -0.059 0.000 2.358 282 V HA -0.135 3.970 4.120 -0.026 0.000 0.246 282 V C 2.388 178.462 176.094 -0.033 0.000 1.047 282 V CA 2.003 64.280 62.300 -0.039 0.000 1.035 282 V CB -0.928 30.877 31.823 -0.030 0.000 0.658 282 V HN 0.648 nan 8.190 nan 0.000 0.452 283 G N -0.297 108.487 108.800 -0.027 0.000 2.422 283 G HA2 -0.194 3.751 3.960 -0.026 0.000 0.218 283 G HA3 -0.194 3.751 3.960 -0.026 0.000 0.218 283 G C 1.679 176.568 174.900 -0.020 0.000 1.146 283 G CA 0.484 45.574 45.100 -0.016 0.000 0.769 283 G HN 0.327 nan 8.290 nan 0.000 0.547 284 K N 0.467 120.850 120.400 -0.029 0.000 2.025 284 K HA -0.029 4.276 4.320 -0.026 0.000 0.207 284 K C 2.760 179.347 176.600 -0.022 0.000 1.049 284 K CA 1.414 57.687 56.287 -0.023 0.000 0.933 284 K CB -1.032 31.445 32.500 -0.038 0.000 0.714 284 K HN 0.285 nan 8.250 nan 0.000 0.438 285 T N 1.518 116.056 114.554 -0.028 0.000 2.708 285 T HA -0.098 4.237 4.350 -0.026 0.000 0.266 285 T C 2.144 176.832 174.700 -0.020 0.000 1.037 285 T CA 1.406 63.492 62.100 -0.024 0.000 1.146 285 T CB -0.378 68.474 68.868 -0.027 0.000 0.865 285 T HN -0.111 nan 8.240 nan 0.000 0.435 286 V N 0.989 120.891 119.914 -0.020 0.000 2.233 286 V HA -0.137 3.968 4.120 -0.026 0.000 0.247 286 V C 2.583 178.672 176.094 -0.008 0.000 1.050 286 V CA 1.497 63.788 62.300 -0.015 0.000 1.010 286 V CB -0.764 31.046 31.823 -0.022 0.000 0.637 286 V HN 0.309 nan 8.190 nan 0.000 0.444 287 V N 0.549 120.457 119.914 -0.010 0.000 2.970 287 V HA -0.087 4.018 4.120 -0.026 0.000 0.260 287 V C 1.713 177.802 176.094 -0.008 0.000 1.100 287 V CA 1.591 63.888 62.300 -0.004 0.000 1.122 287 V CB -0.581 31.239 31.823 -0.004 0.000 0.721 287 V HN 0.615 nan 8.190 nan 0.000 0.483 288 N N -0.221 118.470 118.700 -0.014 0.000 2.280 288 N HA 0.078 4.803 4.740 -0.026 0.000 0.192 288 N C 0.682 176.175 175.510 -0.028 0.000 1.109 288 N CA 0.313 53.348 53.050 -0.024 0.000 0.855 288 N CB 0.480 38.955 38.487 -0.020 0.000 0.974 288 N HN 0.363 nan 8.380 nan 0.000 0.482 289 S N 2.134 117.822 115.700 -0.021 0.000 2.430 289 S HA 0.194 4.649 4.470 -0.026 0.000 0.282 289 S C -1.471 173.113 174.600 -0.026 0.000 1.186 289 S CA -1.282 56.906 58.200 -0.020 0.000 1.060 289 S CB 1.051 64.245 63.200 -0.011 0.000 0.966 289 S HN -0.048 nan 8.310 nan 0.000 0.501 290 P HA -0.117 nan 4.420 nan 0.000 0.216 290 P C 1.251 178.534 177.300 -0.028 0.000 1.150 290 P CA 1.147 64.221 63.100 -0.045 0.000 0.843 290 P CB 0.071 31.745 31.700 -0.043 0.000 0.787 291 L N -1.645 119.567 121.223 -0.019 0.000 2.072 291 L HA -0.113 4.212 4.340 -0.026 0.000 0.205 291 L C 2.378 179.248 176.870 0.001 0.000 1.079 291 L CA 1.108 55.941 54.840 -0.012 0.000 0.752 291 L CB -1.040 41.008 42.059 -0.018 0.000 0.906 291 L HN -0.144 nan 8.230 nan 0.000 0.436 292 V N 0.053 119.972 119.914 0.009 0.000 2.343 292 V HA -0.279 3.826 4.120 -0.026 0.000 0.247 292 V C 2.451 178.567 176.094 0.037 0.000 1.051 292 V CA 1.747 64.069 62.300 0.036 0.000 1.036 292 V CB -0.535 31.312 31.823 0.040 0.000 0.654 292 V HN 0.413 nan 8.190 nan 0.000 0.451 293 K N 0.440 120.848 120.400 0.012 0.000 2.097 293 K HA -0.163 4.141 4.320 -0.026 0.000 0.206 293 K C 2.207 178.824 176.600 0.029 0.000 1.049 293 K CA 1.971 58.261 56.287 0.005 0.000 0.933 293 K CB -0.463 32.011 32.500 -0.043 0.000 0.717 293 K HN 0.729 nan 8.250 nan 0.000 0.442 294 T N -0.908 113.660 114.554 0.022 0.000 2.896 294 T HA 0.058 4.392 4.350 -0.026 0.000 0.263 294 T C 2.174 176.918 174.700 0.072 0.000 1.050 294 T CA 0.725 62.860 62.100 0.059 0.000 1.140 294 T CB -0.221 68.663 68.868 0.027 0.000 0.877 294 T HN 0.145 nan 8.240 nan 0.000 0.457 295 A N 1.499 124.338 122.820 0.032 0.000 1.883 295 A HA -0.005 4.300 4.320 -0.026 0.000 0.217 295 A C 2.617 180.196 177.584 -0.007 0.000 1.186 295 A CA 1.781 53.821 52.037 0.005 0.000 0.624 295 A CB -1.255 17.748 19.000 0.005 0.000 0.822 295 A HN 0.389 nan 8.150 nan 0.000 0.444 296 V N -0.398 119.531 119.914 0.025 0.000 2.343 296 V HA -0.275 3.829 4.120 -0.026 0.000 0.247 296 V C 2.484 178.585 176.094 0.012 0.000 1.051 296 V CA 2.476 64.783 62.300 0.011 0.000 1.036 296 V CB -1.059 30.794 31.823 0.051 0.000 0.654 296 V HN 0.872 nan 8.190 nan 0.000 0.451 297 H N 1.066 120.119 119.070 -0.030 0.000 2.422 297 H HA -0.090 4.450 4.556 -0.026 0.000 0.298 297 H C 1.986 177.294 175.328 -0.033 0.000 1.098 297 H CA 1.709 57.740 56.048 -0.027 0.000 1.315 297 H CB -0.383 29.367 29.762 -0.020 0.000 1.382 297 H HN 0.388 nan 8.280 nan 0.000 0.523 298 G N -1.767 106.946 108.800 -0.144 0.000 3.088 298 G HA2 0.023 3.968 3.960 -0.026 0.000 0.212 298 G HA3 0.023 3.968 3.960 -0.026 0.000 0.212 298 G C 0.427 175.230 174.900 -0.162 0.000 1.173 298 G CA 0.310 45.299 45.100 -0.185 0.000 0.779 298 G HN 0.586 nan 8.290 nan 0.000 0.540 299 C N 0.364 119.568 119.300 -0.159 0.000 4.356 299 C HA -0.136 4.308 4.460 -0.026 0.000 0.296 299 C C 0.242 175.139 174.990 -0.155 0.000 1.424 299 C CA 0.249 59.178 59.018 -0.149 0.000 2.000 299 C CB -2.351 25.308 27.740 -0.134 0.000 1.262 299 C HN 0.651 nan 8.230 nan 0.000 0.789 300 D N 0.492 120.797 120.400 -0.159 0.000 2.381 300 D HA 0.448 5.073 4.640 -0.026 0.000 0.235 300 D C -2.165 173.963 176.300 -0.287 0.000 1.068 300 D CA -1.948 51.949 54.000 -0.172 0.000 0.832 300 D CB 1.262 41.995 40.800 -0.113 0.000 1.101 300 D HN 0.113 nan 8.370 nan 0.000 0.515 301 P HA 0.143 nan 4.420 nan 0.000 0.226 301 P C -0.449 176.727 177.300 -0.208 0.000 1.783 301 P CA -0.345 62.270 63.100 -0.809 0.000 0.980 301 P CB -0.339 31.025 31.700 -0.560 0.000 1.967 302 N N 1.904 120.565 118.700 -0.064 0.000 3.124 302 N HA -0.014 4.710 4.740 -0.026 0.000 0.284 302 N C 1.128 176.721 175.510 0.138 0.000 1.209 302 N CA -0.452 52.592 53.050 -0.012 0.000 1.149 302 N CB -0.002 38.455 38.487 -0.050 0.000 1.434 302 N HN 0.398 nan 8.380 nan 0.000 0.529 303 W N 1.484 122.966 121.300 0.303 0.000 2.421 303 W HA 0.006 4.653 4.660 -0.021 0.000 0.270 303 W C 1.078 177.625 176.519 0.048 0.000 1.233 303 W CA 0.574 58.056 57.345 0.228 0.000 1.226 303 W CB -1.031 28.565 29.460 0.227 0.000 1.121 303 W HN 0.257 nan 8.180 nan 0.000 0.579 304 G N 1.609 110.058 108.800 -0.584 0.000 2.448 304 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.219 304 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.219 304 G C 1.849 176.642 174.900 -0.180 0.000 1.127 304 G CA 0.774 45.548 45.100 -0.543 0.000 0.766 304 G HN 0.281 nan 8.290 nan 0.000 0.552 305 R N -0.443 119.994 120.500 -0.105 0.000 2.119 305 R HA 0.103 4.427 4.340 -0.026 0.000 0.222 305 R C 2.577 178.884 176.300 0.011 0.000 1.088 305 R CA 0.575 56.653 56.100 -0.036 0.000 0.984 305 R CB -0.239 30.050 30.300 -0.018 0.000 0.884 305 R HN 0.286 nan 8.270 nan 0.000 0.447 306 V N 1.198 121.152 119.914 0.067 0.000 2.307 306 V HA -0.227 3.878 4.120 -0.026 0.000 0.245 306 V C 2.468 178.568 176.094 0.009 0.000 1.045 306 V CA 1.993 64.324 62.300 0.052 0.000 1.024 306 V CB -0.679 31.181 31.823 0.062 0.000 0.651 306 V HN 0.365 nan 8.190 nan 0.000 0.449 307 A N 0.111 122.945 122.820 0.023 0.000 1.865 307 A HA -0.298 4.006 4.320 -0.026 0.000 0.217 307 A C 2.295 179.855 177.584 -0.039 0.000 1.191 307 A CA 2.465 54.476 52.037 -0.042 0.000 0.623 307 A CB -0.677 18.304 19.000 -0.032 0.000 0.826 307 A HN 0.443 nan 8.150 nan 0.000 0.444 308 M N 0.235 119.815 119.600 -0.033 0.000 2.110 308 M HA -0.258 4.207 4.480 -0.026 0.000 0.257 308 M C 2.271 178.556 176.300 -0.025 0.000 1.071 308 M CA 2.634 57.915 55.300 -0.032 0.000 1.096 308 M CB -1.103 31.475 32.600 -0.037 0.000 1.300 308 M HN 0.431 nan 8.290 nan 0.000 0.411 309 A N 0.701 123.508 122.820 -0.021 0.000 1.892 309 A HA -0.206 4.099 4.320 -0.026 0.000 0.218 309 A C 2.166 179.736 177.584 -0.023 0.000 1.188 309 A CA 2.140 54.166 52.037 -0.019 0.000 0.631 309 A CB -1.133 17.859 19.000 -0.013 0.000 0.822 309 A HN 0.678 nan 8.150 nan 0.000 0.447 310 I N -0.268 120.285 120.570 -0.028 0.000 2.194 310 I HA -0.264 3.890 4.170 -0.026 0.000 0.246 310 I C 2.654 178.755 176.117 -0.027 0.000 1.093 310 I CA 1.225 62.506 61.300 -0.032 0.000 1.355 310 I CB -0.706 37.269 38.000 -0.043 0.000 1.046 310 I HN 0.423 nan 8.210 nan 0.000 0.413 311 G N 0.829 109.613 108.800 -0.026 0.000 2.432 311 G HA2 -0.223 3.721 3.960 -0.026 0.000 0.219 311 G HA3 -0.223 3.721 3.960 -0.026 0.000 0.219 311 G C 1.639 176.529 174.900 -0.017 0.000 1.135 311 G CA 0.375 45.463 45.100 -0.020 0.000 0.767 311 G HN 0.358 nan 8.290 nan 0.000 0.550 312 K N -0.464 119.925 120.400 -0.019 0.000 2.360 312 K HA -0.051 4.254 4.320 -0.026 0.000 0.201 312 K C 0.606 177.196 176.600 -0.018 0.000 1.046 312 K CA 0.249 56.526 56.287 -0.017 0.000 0.940 312 K CB -0.236 32.253 32.500 -0.018 0.000 0.748 312 K HN 0.229 nan 8.250 nan 0.000 0.465 313 C N 2.648 121.937 119.300 -0.019 0.000 3.025 313 C HA 0.079 4.524 4.460 -0.026 0.000 0.547 313 C C 1.842 176.822 174.990 -0.016 0.000 1.058 313 C CA -0.425 58.581 59.018 -0.020 0.000 1.164 313 C CB -1.834 25.892 27.740 -0.023 0.000 1.405 313 C HN 0.408 nan 8.230 nan 0.000 0.610 314 S N -0.674 115.018 115.700 -0.014 0.000 2.522 314 S HA -0.069 4.385 4.470 -0.026 0.000 0.227 314 S C 0.932 175.527 174.600 -0.010 0.000 0.986 314 S CA 0.866 59.059 58.200 -0.010 0.000 0.929 314 S CB -0.127 63.067 63.200 -0.009 0.000 0.769 314 S HN 0.646 nan 8.310 nan 0.000 0.529 315 D N 1.901 122.294 120.400 -0.012 0.000 2.340 315 D HA 0.091 4.715 4.640 -0.026 0.000 0.220 315 D C -0.350 175.943 176.300 -0.012 0.000 1.039 315 D CA 0.349 54.342 54.000 -0.011 0.000 0.866 315 D CB -0.084 40.708 40.800 -0.013 0.000 0.913 315 D HN 0.439 nan 8.370 nan 0.000 0.523 316 D N 0.806 121.199 120.400 -0.013 0.000 2.639 316 D HA 0.006 4.630 4.640 -0.026 0.000 0.233 316 D C 1.220 177.516 176.300 -0.008 0.000 1.161 316 D CA 0.122 54.114 54.000 -0.012 0.000 1.003 316 D CB 0.583 41.374 40.800 -0.016 0.000 1.034 316 D HN 0.081 nan 8.370 nan 0.000 0.514 317 T N -2.031 112.519 114.554 -0.006 0.000 3.215 317 T HA -0.116 4.219 4.350 -0.026 0.000 0.254 317 T C 0.899 175.598 174.700 -0.001 0.000 1.149 317 T CA 0.097 62.195 62.100 -0.003 0.000 1.042 317 T CB 0.065 68.932 68.868 -0.002 0.000 0.966 317 T HN 0.104 nan 8.240 nan 0.000 0.534 318 D N 0.532 120.930 120.400 -0.002 0.000 2.349 318 D HA 0.087 4.711 4.640 -0.026 0.000 0.214 318 D C 0.581 176.882 176.300 0.001 0.000 1.063 318 D CA -0.486 53.513 54.000 -0.001 0.000 0.847 318 D CB -0.413 40.385 40.800 -0.003 0.000 0.933 318 D HN 0.475 nan 8.370 nan 0.000 0.513 319 I N 1.835 122.405 120.570 -0.000 0.000 2.406 319 I HA 0.028 4.182 4.170 -0.026 0.000 0.293 319 I C 0.043 176.166 176.117 0.010 0.000 1.101 319 I CA 0.037 61.339 61.300 0.003 0.000 1.334 319 I CB 0.304 38.302 38.000 -0.003 0.000 1.421 319 I HN -0.164 nan 8.210 nan 0.000 0.513 320 D N 6.779 127.190 120.400 0.017 0.000 2.392 320 D HA 0.085 4.710 4.640 -0.026 0.000 0.228 320 D C 1.062 177.391 176.300 0.048 0.000 1.074 320 D CA -0.471 53.545 54.000 0.026 0.000 0.838 320 D CB 1.316 42.129 40.800 0.021 0.000 1.067 320 D HN 0.580 nan 8.370 nan 0.000 0.511 321 Q N 2.112 121.948 119.800 0.059 0.000 2.439 321 Q HA -0.128 4.197 4.340 -0.026 0.000 0.211 321 Q C 0.605 176.711 176.000 0.177 0.000 0.978 321 Q CA 1.292 57.155 55.803 0.101 0.000 0.897 321 Q CB 0.113 28.902 28.738 0.086 0.000 0.956 321 Q HN 0.503 nan 8.270 nan 0.000 0.483 322 E N 0.498 120.760 120.200 0.104 0.000 2.385 322 E HA 0.026 4.360 4.350 -0.026 0.000 0.194 322 E C 1.435 178.055 176.600 0.033 0.000 1.013 322 E CA 0.215 56.655 56.400 0.067 0.000 0.866 322 E CB 0.361 30.080 29.700 0.031 0.000 0.832 322 E HN 0.401 nan 8.360 nan 0.000 0.500 323 R N 0.103 120.630 120.500 0.045 0.000 2.335 323 R HA 0.158 4.482 4.340 -0.026 0.000 0.210 323 R C 0.219 176.544 176.300 0.041 0.000 0.892 323 R CA -0.124 55.989 56.100 0.021 0.000 1.048 323 R CB 0.834 31.141 30.300 0.011 0.000 1.067 323 R HN -0.099 nan 8.270 nan 0.000 0.524 324 V N 2.546 122.520 119.914 0.100 0.000 2.637 324 V HA 0.058 4.163 4.120 -0.026 0.000 0.296 324 V C 0.634 176.838 176.094 0.184 0.000 1.046 324 V CA 0.183 62.554 62.300 0.118 0.000 1.066 324 V CB 1.168 33.054 31.823 0.104 0.000 0.968 324 V HN 0.320 nan 8.190 nan 0.000 0.483 325 T N 3.562 118.171 114.554 0.092 0.000 2.863 325 T HA 0.814 5.149 4.350 -0.026 0.000 0.285 325 T C -0.894 173.827 174.700 0.036 0.000 1.009 325 T CA -0.653 61.490 62.100 0.072 0.000 0.989 325 T CB 1.550 70.400 68.868 -0.031 0.000 1.004 325 T HN 0.337 nan 8.240 nan 0.000 0.455 326 I N 2.489 123.072 120.570 0.020 0.000 2.582 326 I HA 0.620 4.775 4.170 -0.026 0.000 0.292 326 I C -0.187 175.840 176.117 -0.149 0.000 1.066 326 I CA -1.128 60.119 61.300 -0.088 0.000 1.053 326 I CB 2.288 40.233 38.000 -0.092 0.000 1.241 326 I HN 0.837 nan 8.210 nan 0.000 0.421 327 R N 4.328 124.693 120.500 -0.224 0.000 2.725 327 R HA 0.665 4.990 4.340 -0.026 0.000 0.277 327 R C -2.109 174.001 176.300 -0.317 0.000 0.987 327 R CA -0.681 55.307 56.100 -0.187 0.000 0.901 327 R CB 1.707 31.947 30.300 -0.100 0.000 1.207 327 R HN 0.263 nan 8.270 nan 0.000 0.463 328 F N 1.922 121.903 119.950 0.052 0.000 2.402 328 F HA 0.560 5.074 4.527 -0.021 0.000 0.355 328 F C 1.182 176.936 175.800 -0.077 0.000 1.123 328 F CA 0.800 58.864 58.000 0.106 0.000 1.021 328 F CB 1.745 40.865 39.000 0.200 0.000 1.160 328 F HN 1.071 nan 8.300 nan 0.000 0.451 329 G N 3.233 111.927 108.800 -0.177 0.000 2.514 329 G HA2 -0.259 3.685 3.960 -0.026 0.000 0.265 329 G HA3 -0.259 3.685 3.960 -0.026 0.000 0.265 329 G C 0.874 175.652 174.900 -0.205 0.000 1.150 329 G CA 0.180 44.942 45.100 -0.563 0.000 0.959 329 G HN 0.457 nan 8.290 nan 0.000 0.556 330 E N 0.079 120.185 120.200 -0.157 0.000 2.400 330 E HA 0.183 4.518 4.350 -0.026 0.000 0.195 330 E C 1.251 177.818 176.600 -0.054 0.000 1.012 330 E CA 0.673 57.022 56.400 -0.085 0.000 0.875 330 E CB 0.323 29.983 29.700 -0.067 0.000 0.859 330 E HN 0.447 nan 8.360 nan 0.000 0.498 331 V N 2.919 122.813 119.914 -0.034 0.000 2.470 331 V HA 0.038 4.142 4.120 -0.026 0.000 0.276 331 V C 0.447 176.550 176.094 0.015 0.000 1.040 331 V CA -0.277 62.025 62.300 0.004 0.000 1.008 331 V CB 0.626 32.474 31.823 0.042 0.000 0.990 331 V HN 0.092 nan 8.190 nan 0.000 0.477 332 E N 4.030 124.220 120.200 -0.018 0.000 2.229 332 E HA 0.319 4.654 4.350 -0.026 0.000 0.283 332 E C 0.488 177.060 176.600 -0.047 0.000 1.030 332 E CA -0.482 55.890 56.400 -0.048 0.000 0.836 332 E CB 1.563 31.218 29.700 -0.076 0.000 1.068 332 E HN 0.611 nan 8.360 nan 0.000 0.401 333 V N 2.459 122.336 119.914 -0.062 0.000 3.605 333 V HA 0.316 4.420 4.120 -0.026 0.000 0.284 333 V C -0.293 175.510 176.094 -0.485 0.000 1.386 333 V CA -0.228 62.007 62.300 -0.108 0.000 1.053 333 V CB -0.497 31.432 31.823 0.176 0.000 0.857 333 V HN 0.637 nan 8.190 nan 0.000 0.436 334 Y N 1.780 121.727 120.300 -0.589 0.000 2.396 334 Y HA 0.795 5.328 4.550 -0.029 0.000 0.332 334 Y C -3.167 172.501 175.900 -0.387 0.000 1.034 334 Y CA -2.580 55.075 58.100 -0.742 0.000 1.057 334 Y CB 2.692 40.569 38.460 -0.971 0.000 1.220 334 Y HN -0.003 nan 8.280 nan 0.000 0.440 335 P HA 0.266 nan 4.420 nan 0.000 0.274 335 P C -2.746 174.216 177.300 -0.563 0.000 1.237 335 P CA -1.354 61.088 63.100 -1.096 0.000 0.793 335 P CB 0.257 31.485 31.700 -0.786 0.000 0.977 336 P HA 0.260 nan 4.420 nan 0.000 0.275 336 P C 0.133 177.362 177.300 -0.119 0.000 1.227 336 P CA 0.279 63.264 63.100 -0.193 0.000 0.781 336 P CB 0.216 31.910 31.700 -0.010 0.000 0.906 337 D N 0.617 121.021 120.400 0.007 0.000 3.168 337 D HA 0.172 4.796 4.640 -0.026 0.000 0.219 337 D C 1.634 177.944 176.300 0.016 0.000 1.310 337 D CA 0.666 54.672 54.000 0.011 0.000 1.348 337 D CB -1.121 39.684 40.800 0.008 0.000 0.925 337 D HN 0.295 nan 8.370 nan 0.000 0.185 338 D N -0.294 120.115 120.400 0.015 0.000 2.218 338 D HA 0.229 4.854 4.640 -0.026 0.000 0.204 338 D C 2.206 178.515 176.300 0.016 0.000 0.976 338 D CA 2.545 56.554 54.000 0.016 0.000 0.853 338 D CB -0.627 40.180 40.800 0.012 0.000 0.939 338 D HN 0.676 nan 8.370 nan 0.000 0.481 339 A N -0.091 122.736 122.820 0.013 0.000 1.898 339 A HA 0.200 4.505 4.320 -0.026 0.000 0.216 339 A C 2.346 179.940 177.584 0.017 0.000 1.181 339 A CA 1.159 53.203 52.037 0.013 0.000 0.620 339 A CB -0.322 18.683 19.000 0.009 0.000 0.819 339 A HN 0.482 nan 8.150 nan 0.000 0.442 340 L N -0.906 120.328 121.223 0.018 0.000 2.156 340 L HA -0.126 4.199 4.340 -0.026 0.000 0.208 340 L C 3.271 180.163 176.870 0.037 0.000 1.095 340 L CA 1.056 55.911 54.840 0.024 0.000 0.770 340 L CB -0.547 41.524 42.059 0.021 0.000 0.914 340 L HN 0.491 nan 8.230 nan 0.000 0.439 341 R N 0.426 120.948 120.500 0.036 0.000 2.096 341 R HA -0.002 4.323 4.340 -0.026 0.000 0.235 341 R C 2.271 178.591 176.300 0.033 0.000 1.127 341 R CA 1.525 57.650 56.100 0.042 0.000 0.968 341 R CB -1.556 28.767 30.300 0.037 0.000 0.861 341 R HN 0.465 nan 8.270 nan 0.000 0.440 342 A N 0.501 123.336 122.820 0.026 0.000 1.968 342 A HA 0.383 4.688 4.320 -0.026 0.000 0.217 342 A C 2.772 180.374 177.584 0.030 0.000 1.169 342 A CA 1.391 53.441 52.037 0.021 0.000 0.638 342 A CB -0.594 18.416 19.000 0.016 0.000 0.812 342 A HN 0.851 nan 8.150 nan 0.000 0.446 343 A N -0.357 122.484 122.820 0.034 0.000 1.877 343 A HA -0.024 4.280 4.320 -0.026 0.000 0.216 343 A C 2.187 179.815 177.584 0.072 0.000 1.186 343 A CA 1.855 53.918 52.037 0.043 0.000 0.620 343 A CB -0.875 18.143 19.000 0.030 0.000 0.822 343 A HN 0.372 nan 8.150 nan 0.000 0.443 344 V N -0.253 119.707 119.914 0.076 0.000 2.427 344 V HA -0.186 3.919 4.120 -0.026 0.000 0.248 344 V C 3.020 179.156 176.094 0.069 0.000 1.051 344 V CA 1.749 64.115 62.300 0.110 0.000 1.048 344 V CB -1.151 30.735 31.823 0.106 0.000 0.666 344 V HN 0.611 nan 8.190 nan 0.000 0.456 345 A N -0.568 122.268 122.820 0.026 0.000 1.902 345 A HA -0.194 4.111 4.320 -0.026 0.000 0.217 345 A C 2.227 179.812 177.584 0.001 0.000 1.181 345 A CA 1.555 53.586 52.037 -0.010 0.000 0.623 345 A CB -0.407 18.586 19.000 -0.012 0.000 0.818 345 A HN 0.473 nan 8.150 nan 0.000 0.443 346 E N -0.772 119.447 120.200 0.032 0.000 2.110 346 E HA -0.208 4.126 4.350 -0.026 0.000 0.193 346 E C 1.819 178.461 176.600 0.070 0.000 0.988 346 E CA 1.528 57.951 56.400 0.039 0.000 0.804 346 E CB -0.431 29.296 29.700 0.046 0.000 0.745 346 E HN 0.856 nan 8.360 nan 0.000 0.458 347 H N 0.180 119.252 119.070 0.004 0.000 2.353 347 H HA -0.044 4.500 4.556 -0.020 0.000 0.300 347 H C 1.887 177.220 175.328 0.007 0.000 1.090 347 H CA 1.300 57.361 56.048 0.022 0.000 1.327 347 H CB -0.146 29.649 29.762 0.055 0.000 1.383 347 H HN 0.028 nan 8.280 nan 0.000 0.508 348 L N -0.131 121.021 121.223 -0.119 0.000 2.418 348 L HA 0.093 4.418 4.340 -0.026 0.000 0.218 348 L C 2.288 179.070 176.870 -0.147 0.000 1.125 348 L CA 0.637 55.354 54.840 -0.206 0.000 0.835 348 L CB -0.087 41.842 42.059 -0.215 0.000 0.953 348 L HN 0.172 nan 8.230 nan 0.000 0.454 349 R N -0.516 119.926 120.500 -0.096 0.000 2.236 349 R HA 0.073 4.398 4.340 -0.026 0.000 0.208 349 R C 1.241 177.503 176.300 -0.064 0.000 1.036 349 R CA 0.495 56.551 56.100 -0.073 0.000 1.001 349 R CB -0.287 29.985 30.300 -0.045 0.000 0.896 349 R HN 0.352 nan 8.270 nan 0.000 0.464 350 G N 1.186 109.942 108.800 -0.073 0.000 2.611 350 G HA2 -0.025 3.919 3.960 -0.026 0.000 0.273 350 G HA3 -0.025 3.919 3.960 -0.026 0.000 0.273 350 G C 0.024 174.891 174.900 -0.056 0.000 1.305 350 G CA -0.165 44.905 45.100 -0.051 0.000 1.010 350 G HN 0.207 nan 8.290 nan 0.000 0.509 351 D N -2.077 118.308 120.400 -0.025 0.000 2.360 351 D HA 0.050 4.675 4.640 -0.026 0.000 0.210 351 D C 0.359 176.659 176.300 0.000 0.000 1.047 351 D CA 0.275 54.270 54.000 -0.008 0.000 0.854 351 D CB 0.370 41.176 40.800 0.010 0.000 0.936 351 D HN 0.446 nan 8.370 nan 0.000 0.514 352 E N 0.591 120.787 120.200 -0.006 0.000 2.235 352 E HA 0.415 4.750 4.350 -0.026 0.000 0.252 352 E C -1.196 175.395 176.600 -0.016 0.000 0.886 352 E CA -0.700 55.714 56.400 0.024 0.000 0.767 352 E CB 2.670 32.410 29.700 0.066 0.000 1.205 352 E HN -0.091 nan 8.360 nan 0.000 0.421 353 V N 3.232 123.127 119.914 -0.033 0.000 2.483 353 V HA 0.307 4.412 4.120 -0.026 0.000 0.295 353 V C -0.108 176.073 176.094 0.144 0.000 1.035 353 V CA -0.771 61.461 62.300 -0.115 0.000 0.896 353 V CB 1.889 33.642 31.823 -0.116 0.000 0.986 353 V HN 0.397 nan 8.190 nan 0.000 0.447 354 V N 6.395 126.567 119.914 0.430 0.000 2.357 354 V HA 0.487 4.592 4.120 -0.026 0.000 0.284 354 V C -0.206 176.024 176.094 0.226 0.000 1.018 354 V CA -0.370 62.100 62.300 0.284 0.000 0.841 354 V CB 1.544 33.492 31.823 0.207 0.000 0.991 354 V HN 0.665 nan 8.190 nan 0.000 0.437 355 I N 4.493 125.099 120.570 0.059 0.000 2.328 355 I HA 0.527 4.682 4.170 -0.026 0.000 0.287 355 I C 0.912 176.957 176.117 -0.120 0.000 1.012 355 I CA -0.076 61.166 61.300 -0.096 0.000 1.195 355 I CB 1.416 39.355 38.000 -0.101 0.000 1.350 355 I HN 0.701 nan 8.210 nan 0.000 0.464 356 G N 7.316 116.025 108.800 -0.151 0.000 2.348 356 G HA2 0.753 4.698 3.960 -0.026 0.000 0.312 356 G HA3 0.753 4.698 3.960 -0.026 0.000 0.312 356 G C -0.683 174.143 174.900 -0.124 0.000 1.126 356 G CA -0.358 44.674 45.100 -0.114 0.000 0.865 356 G HN 0.527 nan 8.290 nan 0.000 0.474 357 I N 1.539 122.058 120.570 -0.085 0.000 2.500 357 I HA 0.192 4.347 4.170 -0.026 0.000 0.286 357 I C -1.395 174.697 176.117 -0.042 0.000 1.063 357 I CA -0.621 60.638 61.300 -0.068 0.000 1.062 357 I CB 2.491 40.453 38.000 -0.062 0.000 1.223 357 I HN 0.455 nan 8.210 nan 0.000 0.435 358 D N 5.598 125.979 120.400 -0.032 0.000 2.217 358 D HA 0.459 5.083 4.640 -0.026 0.000 0.243 358 D C 0.431 176.726 176.300 -0.009 0.000 1.054 358 D CA -0.405 53.583 54.000 -0.021 0.000 0.838 358 D CB 1.652 42.438 40.800 -0.024 0.000 1.162 358 D HN 0.419 nan 8.370 nan 0.000 0.472 359 L N 3.235 124.455 121.223 -0.007 0.000 2.554 359 L HA 0.337 4.661 4.340 -0.026 0.000 0.225 359 L C 1.015 177.885 176.870 0.000 0.000 1.104 359 L CA 0.077 54.916 54.840 -0.001 0.000 0.866 359 L CB -0.233 41.824 42.059 -0.003 0.000 1.047 359 L HN 0.703 nan 8.230 nan 0.000 0.468 360 A N 0.727 123.545 122.820 -0.004 0.000 2.610 360 A HA -0.219 4.086 4.320 -0.026 0.000 0.299 360 A C 0.849 178.430 177.584 -0.004 0.000 1.487 360 A CA 1.158 53.191 52.037 -0.006 0.000 0.743 360 A CB -1.978 17.018 19.000 -0.007 0.000 1.070 360 A HN 0.513 nan 8.150 nan 0.000 0.439 361 I N -2.613 117.955 120.570 -0.004 0.000 3.623 361 I HA 0.506 4.661 4.170 -0.026 0.000 0.253 361 I C 1.416 177.532 176.117 -0.003 0.000 1.144 361 I CA 0.636 61.934 61.300 -0.003 0.000 1.461 361 I CB -0.055 37.943 38.000 -0.002 0.000 1.575 361 I HN 0.673 nan 8.210 nan 0.000 0.445 362 A N 0.457 123.276 122.820 -0.002 0.000 4.238 362 A HA 0.584 4.888 4.320 -0.026 0.000 0.196 362 A C 0.135 177.719 177.584 -0.000 0.000 0.732 362 A CA 0.601 52.637 52.037 -0.001 0.000 0.721 362 A CB -0.571 18.429 19.000 -0.000 0.000 1.642 362 A HN 0.199 nan 8.150 nan 0.000 0.861 363 D N -0.317 120.084 120.400 0.002 0.000 2.398 363 D HA 0.451 5.076 4.640 -0.026 0.000 0.210 363 D C 0.876 177.183 176.300 0.012 0.000 1.094 363 D CA 0.549 54.551 54.000 0.004 0.000 0.839 363 D CB -0.077 40.724 40.800 0.002 0.000 0.963 363 D HN 1.124 nan 8.370 nan 0.000 0.506 364 G N -0.032 108.778 108.800 0.016 0.000 2.305 364 G HA2 0.511 4.455 3.960 -0.026 0.000 0.243 364 G HA3 0.511 4.455 3.960 -0.026 0.000 0.243 364 G C 0.113 175.039 174.900 0.043 0.000 1.288 364 G CA 0.785 45.904 45.100 0.031 0.000 0.901 364 G HN 1.087 nan 8.290 nan 0.000 0.516 365 A N 1.618 124.483 122.820 0.075 0.000 2.515 365 A HA 0.860 5.164 4.320 -0.026 0.000 0.298 365 A C -1.417 176.276 177.584 0.182 0.000 1.059 365 A CA -0.617 51.469 52.037 0.081 0.000 0.698 365 A CB 1.744 20.760 19.000 0.026 0.000 1.289 365 A HN 1.236 nan 8.150 nan 0.000 0.404 366 F N 0.211 120.143 119.950 -0.030 0.000 2.704 366 F HA 0.513 5.027 4.527 -0.022 0.000 0.312 366 F C -0.715 175.052 175.800 -0.055 0.000 1.108 366 F CA 0.183 58.166 58.000 -0.028 0.000 1.005 366 F CB 1.859 40.845 39.000 -0.023 0.000 1.277 366 F HN 0.555 nan 8.300 nan 0.000 0.445 367 T N 5.108 119.546 114.554 -0.194 0.000 2.792 367 T HA 0.676 5.011 4.350 -0.026 0.000 0.280 367 T C -0.716 173.918 174.700 -0.110 0.000 0.990 367 T CA -0.549 61.455 62.100 -0.159 0.000 0.960 367 T CB 1.358 70.072 68.868 -0.256 0.000 0.939 367 T HN 0.661 nan 8.240 nan 0.000 0.439 368 V N 1.349 121.173 119.914 -0.149 0.000 3.103 368 V HA 0.858 4.963 4.120 -0.026 0.000 0.318 368 V C -1.815 174.019 176.094 -0.435 0.000 1.114 368 V CA -1.026 61.224 62.300 -0.085 0.000 1.020 368 V CB 1.596 33.465 31.823 0.076 0.000 1.085 368 V HN 0.804 nan 8.190 nan 0.000 0.446 369 Y N 0.180 120.501 120.300 0.036 0.000 2.492 369 Y HA 0.928 5.462 4.550 -0.027 0.000 0.346 369 Y C 0.578 176.488 175.900 0.017 0.000 0.997 369 Y CA 0.238 58.347 58.100 0.015 0.000 1.025 369 Y CB 2.544 40.996 38.460 -0.013 0.000 1.263 369 Y HN 1.233 nan 8.280 nan 0.000 0.454 370 G N -0.227 108.667 108.800 0.156 0.000 2.570 370 G HA2 0.563 4.508 3.960 -0.026 0.000 0.310 370 G HA3 0.563 4.508 3.960 -0.026 0.000 0.310 370 G C -1.405 173.541 174.900 0.077 0.000 1.266 370 G CA -0.322 44.834 45.100 0.093 0.000 0.825 370 G HN 1.045 nan 8.290 nan 0.000 0.483 371 C N -0.569 118.756 119.300 0.041 0.000 3.213 371 C HA 0.870 5.314 4.460 -0.026 0.000 0.319 371 C C -0.354 174.642 174.990 0.011 0.000 1.386 371 C CA -0.504 58.535 59.018 0.036 0.000 1.494 371 C CB 1.398 29.162 27.740 0.040 0.000 1.905 371 C HN 1.002 nan 8.230 nan 0.000 0.456 372 D N 0.510 120.926 120.400 0.028 0.000 2.371 372 D HA 0.399 5.023 4.640 -0.026 0.000 0.242 372 D C -0.659 175.612 176.300 -0.049 0.000 1.218 372 D CA -0.224 53.792 54.000 0.027 0.000 0.945 372 D CB 0.561 41.427 40.800 0.109 0.000 1.137 372 D HN 0.641 nan 8.370 nan 0.000 0.464 373 L N 0.404 121.573 121.223 -0.090 0.000 2.307 373 L HA 0.511 4.836 4.340 -0.026 0.000 0.284 373 L C -0.153 176.513 176.870 -0.340 0.000 1.023 373 L CA 0.008 54.730 54.840 -0.197 0.000 0.810 373 L CB 1.345 43.294 42.059 -0.183 0.000 1.231 373 L HN 0.799 nan 8.230 nan 0.000 0.423 374 T N -0.209 114.153 114.554 -0.319 0.000 2.864 374 T HA 0.457 4.791 4.350 -0.026 0.000 0.289 374 T C 0.548 175.138 174.700 -0.184 0.000 1.082 374 T CA -0.573 61.221 62.100 -0.510 0.000 1.009 374 T CB 1.149 69.806 68.868 -0.353 0.000 1.234 374 T HN 0.641 nan 8.240 nan 0.000 0.526 375 E N 0.260 120.373 120.200 -0.144 0.000 2.274 375 E HA 0.032 4.366 4.350 -0.026 0.000 0.194 375 E C 2.154 178.758 176.600 0.007 0.000 0.996 375 E CA 0.775 57.157 56.400 -0.030 0.000 0.840 375 E CB -0.500 29.195 29.700 -0.008 0.000 0.772 375 E HN 0.849 nan 8.360 nan 0.000 0.491 376 G N 1.251 110.054 108.800 0.006 0.000 2.446 376 G HA2 -0.331 3.614 3.960 -0.026 0.000 0.217 376 G HA3 -0.331 3.614 3.960 -0.026 0.000 0.217 376 G C 1.410 176.331 174.900 0.035 0.000 1.168 376 G CA 0.904 46.017 45.100 0.021 0.000 0.771 376 G HN 0.292 nan 8.290 nan 0.000 0.551 377 Y N 1.136 121.406 120.300 -0.050 0.000 2.128 377 Y HA -0.152 4.383 4.550 -0.025 0.000 0.284 377 Y C 2.853 178.735 175.900 -0.031 0.000 1.154 377 Y CA 1.805 59.882 58.100 -0.038 0.000 1.149 377 Y CB -0.323 38.110 38.460 -0.046 0.000 0.976 377 Y HN 0.045 nan 8.280 nan 0.000 0.505 378 V N 0.842 120.867 119.914 0.184 0.000 2.307 378 V HA -0.296 3.808 4.120 -0.026 0.000 0.245 378 V C 2.508 178.595 176.094 -0.012 0.000 1.045 378 V CA 2.265 64.624 62.300 0.098 0.000 1.024 378 V CB -0.786 31.092 31.823 0.091 0.000 0.651 378 V HN 0.373 nan 8.190 nan 0.000 0.449 379 R N 0.025 120.519 120.500 -0.011 0.000 2.083 379 R HA -0.161 4.163 4.340 -0.026 0.000 0.237 379 R C 2.244 178.510 176.300 -0.056 0.000 1.137 379 R CA 1.817 57.901 56.100 -0.025 0.000 0.951 379 R CB -0.342 29.951 30.300 -0.012 0.000 0.851 379 R HN 0.464 nan 8.270 nan 0.000 0.434 380 L N 0.459 121.628 121.223 -0.089 0.000 2.027 380 L HA -0.150 4.174 4.340 -0.026 0.000 0.206 380 L C 1.963 178.744 176.870 -0.148 0.000 1.074 380 L CA 1.199 55.969 54.840 -0.116 0.000 0.745 380 L CB -0.583 41.391 42.059 -0.143 0.000 0.898 380 L HN 0.300 nan 8.230 nan 0.000 0.433 381 N N -0.109 118.454 118.700 -0.228 0.000 2.457 381 N HA -0.061 4.664 4.740 -0.026 0.000 0.180 381 N C 1.991 177.436 175.510 -0.108 0.000 1.050 381 N CA 1.197 54.117 53.050 -0.216 0.000 0.906 381 N CB 0.186 38.452 38.487 -0.369 0.000 0.968 381 N HN 0.391 nan 8.380 nan 0.000 0.445 382 S N 0.794 116.448 115.700 -0.077 0.000 2.388 382 S HA 0.084 4.539 4.470 -0.026 0.000 0.223 382 S C 1.274 175.853 174.600 -0.035 0.000 1.034 382 S CA 0.965 59.141 58.200 -0.039 0.000 0.963 382 S CB -0.349 62.838 63.200 -0.022 0.000 0.827 382 S HN 0.427 nan 8.310 nan 0.000 0.481 383 E N 0.000 120.176 120.200 -0.041 0.000 2.725 383 E HA 0.000 4.335 4.350 -0.026 0.000 0.291 383 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 383 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 383 E HN 0.000 nan 8.360 nan 0.000 0.440