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 3kmz_1_B DATA FIRST_RESID 181 DATA SEQUENCE TPEVGELIEK VRKAHQETFP ALCQLGKYTT NNSSEQRVSL DIDLWDKFSE DATA SEQUENCE LSTKCIIKTV EFAKQLPGFT TLTIADQITL LKAACLDILI LRICTRYTPE DATA SEQUENCE QDTMTFSDGL TLNRTQMHNA GFGPLTDLVF AFANQLLPLE MDDAETGLLS DATA SEQUENCE AICLICGDRQ DLEQPDRVDM LQEPLLEALK VYVRKRRPSR PHMFPKMLMK DATA SEQUENCE ITDLRSISAK GAERVITLKM E 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.707 174.700 0.011 0.000 1.109 181 T CA 0.000 62.104 62.100 0.007 0.000 1.349 181 T CB 0.000 68.872 68.868 0.006 0.000 0.612 182 P HA -0.073 nan 4.420 nan 0.000 0.215 182 P C 1.424 178.729 177.300 0.008 0.000 1.157 182 P CA 1.364 64.469 63.100 0.009 0.000 0.863 182 P CB -0.126 31.578 31.700 0.006 0.000 0.787 183 E N -0.061 120.142 120.200 0.006 0.000 2.208 183 E HA -0.047 4.301 4.350 -0.003 0.000 0.193 183 E C 1.987 178.589 176.600 0.004 0.000 0.988 183 E CA 0.818 57.220 56.400 0.004 0.000 0.828 183 E CB -1.179 28.523 29.700 0.003 0.000 0.763 183 E HN 0.096 nan 8.360 nan 0.000 0.478 184 V N 1.781 121.698 119.914 0.006 0.000 2.407 184 V HA -0.078 4.040 4.120 -0.003 0.000 0.245 184 V C 2.565 178.667 176.094 0.014 0.000 1.041 184 V CA 1.781 64.086 62.300 0.008 0.000 1.040 184 V CB -0.853 30.975 31.823 0.008 0.000 0.671 184 V HN 0.442 nan 8.190 nan 0.000 0.455 185 G N 0.882 109.695 108.800 0.022 0.000 2.469 185 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.219 185 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.219 185 G C 1.416 176.325 174.900 0.015 0.000 1.150 185 G CA 1.186 46.304 45.100 0.030 0.000 0.763 185 G HN 0.728 nan 8.290 nan 0.000 0.561 186 E N -0.116 120.089 120.200 0.009 0.000 2.208 186 E HA -0.004 4.344 4.350 -0.003 0.000 0.193 186 E C 2.335 178.932 176.600 -0.005 0.000 0.988 186 E CA 0.621 57.023 56.400 0.003 0.000 0.828 186 E CB -0.315 29.387 29.700 0.004 0.000 0.763 186 E HN 0.343 nan 8.360 nan 0.000 0.478 187 L N 1.344 122.562 121.223 -0.008 0.000 2.056 187 L HA -0.033 4.305 4.340 -0.003 0.000 0.207 187 L C 2.220 179.071 176.870 -0.031 0.000 1.078 187 L CA 1.489 56.319 54.840 -0.017 0.000 0.749 187 L CB -0.275 41.776 42.059 -0.012 0.000 0.901 187 L HN 0.197 nan 8.230 nan 0.000 0.433 188 I N -0.524 120.020 120.570 -0.042 0.000 2.226 188 I HA -0.262 3.907 4.170 -0.003 0.000 0.245 188 I C 2.459 178.527 176.117 -0.082 0.000 1.100 188 I CA 1.321 62.561 61.300 -0.100 0.000 1.374 188 I CB -0.272 37.645 38.000 -0.140 0.000 1.057 188 I HN 0.321 nan 8.210 nan 0.000 0.413 189 E N 1.527 121.705 120.200 -0.036 0.000 2.077 189 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 189 E C 2.055 178.652 176.600 -0.004 0.000 0.989 189 E CA 1.552 57.944 56.400 -0.013 0.000 0.800 189 E CB -0.017 29.686 29.700 0.004 0.000 0.746 189 E HN 0.302 nan 8.360 nan 0.000 0.452 190 K N -0.476 119.918 120.400 -0.010 0.000 2.057 190 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 190 K C 2.102 178.699 176.600 -0.005 0.000 1.049 190 K CA 1.460 57.741 56.287 -0.010 0.000 0.931 190 K CB -0.090 32.397 32.500 -0.022 0.000 0.714 190 K HN 0.041 nan 8.250 nan 0.000 0.440 191 V N 1.240 121.150 119.914 -0.007 0.000 2.407 191 V HA -0.159 3.960 4.120 -0.003 0.000 0.245 191 V C 2.404 178.571 176.094 0.122 0.000 1.041 191 V CA 1.335 63.654 62.300 0.033 0.000 1.040 191 V CB -0.476 31.353 31.823 0.009 0.000 0.671 191 V HN 0.300 nan 8.190 nan 0.000 0.455 192 R N 0.709 121.237 120.500 0.047 0.000 2.083 192 R HA -0.258 4.080 4.340 -0.003 0.000 0.237 192 R C 2.421 178.803 176.300 0.137 0.000 1.137 192 R CA 2.364 58.506 56.100 0.070 0.000 0.951 192 R CB -0.286 30.012 30.300 -0.004 0.000 0.851 192 R HN 0.478 nan 8.270 nan 0.000 0.434 193 K N -0.200 120.255 120.400 0.092 0.000 2.026 193 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 193 K C 1.986 178.659 176.600 0.122 0.000 1.048 193 K CA 1.467 57.806 56.287 0.086 0.000 0.929 193 K CB -0.209 32.320 32.500 0.048 0.000 0.713 193 K HN 0.273 nan 8.250 nan 0.000 0.439 194 A N 0.540 123.448 122.820 0.146 0.000 1.908 194 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 194 A C 1.998 179.852 177.584 0.451 0.000 1.181 194 A CA 2.136 54.298 52.037 0.210 0.000 0.627 194 A CB -1.006 18.017 19.000 0.038 0.000 0.818 194 A HN 0.634 nan 8.150 nan 0.000 0.445 195 H N -0.477 118.827 119.070 0.389 0.000 2.321 195 H HA -0.095 4.460 4.556 -0.003 0.000 0.300 195 H C 2.176 177.582 175.328 0.130 0.000 1.087 195 H CA 2.239 58.382 56.048 0.159 0.000 1.319 195 H CB -0.233 29.546 29.762 0.028 0.000 1.379 195 H HN 0.584 nan 8.280 nan 0.000 0.501 196 Q N -0.166 119.683 119.800 0.082 0.000 2.124 196 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 196 Q C 2.130 178.124 176.000 -0.011 0.000 0.977 196 Q CA 1.667 57.476 55.803 0.011 0.000 0.850 196 Q CB -0.041 28.738 28.738 0.069 0.000 0.901 196 Q HN 0.823 nan 8.270 nan 0.000 0.429 197 E N 0.053 120.273 120.200 0.033 0.000 2.418 197 E HA -0.099 4.249 4.350 -0.003 0.000 0.197 197 E C 1.142 177.757 176.600 0.024 0.000 1.026 197 E CA 1.461 57.877 56.400 0.027 0.000 0.862 197 E CB 0.056 29.781 29.700 0.042 0.000 0.799 197 E HN 0.277 nan 8.360 nan 0.000 0.518 198 T N -2.607 111.964 114.554 0.028 0.000 3.040 198 T HA 0.239 4.587 4.350 -0.003 0.000 0.266 198 T C -0.268 174.466 174.700 0.057 0.000 1.005 198 T CA -0.622 61.504 62.100 0.045 0.000 0.906 198 T CB -0.146 68.786 68.868 0.106 0.000 1.082 198 T HN 0.184 nan 8.240 nan 0.000 0.531 199 F N 2.044 121.846 119.950 -0.247 0.000 3.287 199 F HA 0.443 4.969 4.527 -0.002 0.000 0.379 199 F C -3.046 172.621 175.800 -0.222 0.000 1.268 199 F CA -1.921 55.905 58.000 -0.291 0.000 1.220 199 F CB 1.500 40.178 39.000 -0.538 0.000 1.687 199 F HN -0.117 nan 8.300 nan 0.000 0.648 200 P HA 0.195 nan 4.420 nan 0.000 0.267 200 P C -0.659 176.414 177.300 -0.379 0.000 1.200 200 P CA -0.041 62.864 63.100 -0.325 0.000 0.772 200 P CB 0.797 32.339 31.700 -0.264 0.000 0.855 201 A N 2.463 125.180 122.820 -0.171 0.000 2.407 201 A HA 0.072 4.390 4.320 -0.003 0.000 0.248 201 A C 1.327 178.841 177.584 -0.117 0.000 1.082 201 A CA -0.290 51.691 52.037 -0.094 0.000 0.785 201 A CB -0.336 18.651 19.000 -0.021 0.000 1.020 201 A HN 0.631 nan 8.150 nan 0.000 0.489 202 L N 2.834 124.008 121.223 -0.081 0.000 2.043 202 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 202 L C 2.586 179.428 176.870 -0.046 0.000 1.075 202 L CA 2.865 57.664 54.840 -0.069 0.000 0.752 202 L CB -1.074 40.962 42.059 -0.037 0.000 0.891 202 L HN 0.923 nan 8.230 nan 0.000 0.432 203 C N -2.073 117.210 119.300 -0.029 0.000 2.437 203 C HA -0.069 4.389 4.460 -0.003 0.000 0.283 203 C C 2.208 177.185 174.990 -0.021 0.000 1.424 203 C CA 0.229 59.236 59.018 -0.018 0.000 1.782 203 C CB -1.545 26.190 27.740 -0.007 0.000 1.833 203 C HN 0.613 nan 8.230 nan 0.000 0.532 204 Q N 0.333 120.112 119.800 -0.035 0.000 2.425 204 Q HA 0.348 4.686 4.340 -0.003 0.000 0.204 204 Q C 0.213 176.192 176.000 -0.035 0.000 0.933 204 Q CA 0.263 56.045 55.803 -0.035 0.000 0.939 204 Q CB 0.153 28.864 28.738 -0.046 0.000 1.044 204 Q HN 0.703 nan 8.270 nan 0.000 0.513 205 L N -0.524 120.677 121.223 -0.037 0.000 2.334 205 L HA 0.491 4.829 4.340 -0.003 0.000 0.272 205 L C 0.464 177.340 176.870 0.009 0.000 1.020 205 L CA -1.020 53.807 54.840 -0.021 0.000 0.812 205 L CB 1.420 43.454 42.059 -0.041 0.000 1.264 205 L HN -0.084 nan 8.230 nan 0.000 0.439 206 G N 1.534 110.358 108.800 0.040 0.000 2.530 206 G HA2 0.256 4.214 3.960 -0.003 0.000 0.313 206 G HA3 0.256 4.214 3.960 -0.003 0.000 0.313 206 G C -0.246 174.735 174.900 0.133 0.000 0.971 206 G CA -0.464 44.677 45.100 0.069 0.000 1.237 206 G HN 0.519 nan 8.290 nan 0.000 0.446 207 K N 1.705 122.156 120.400 0.085 0.000 2.416 207 K HA 0.232 4.550 4.320 -0.003 0.000 0.283 207 K C -0.599 176.092 176.600 0.152 0.000 1.037 207 K CA 0.213 56.542 56.287 0.070 0.000 0.995 207 K CB 0.501 33.009 32.500 0.013 0.000 0.938 207 K HN 0.714 nan 8.250 nan 0.000 0.475 208 Y N -1.079 119.235 120.300 0.024 0.000 2.524 208 Y HA 0.506 5.055 4.550 -0.002 0.000 0.347 208 Y C -0.394 175.529 175.900 0.039 0.000 1.005 208 Y CA -1.177 56.938 58.100 0.024 0.000 1.025 208 Y CB 1.282 39.752 38.460 0.017 0.000 1.275 208 Y HN 0.582 nan 8.280 nan 0.000 0.460 209 T N -0.538 114.062 114.554 0.078 0.000 2.938 209 T HA 0.768 5.116 4.350 -0.003 0.000 0.285 209 T C -0.600 174.154 174.700 0.089 0.000 1.028 209 T CA -0.655 61.453 62.100 0.013 0.000 1.005 209 T CB 1.818 70.703 68.868 0.027 0.000 1.157 209 T HN 0.971 nan 8.240 nan 0.000 0.550 210 T N -0.591 113.997 114.554 0.057 0.000 2.894 210 T HA 0.394 4.742 4.350 -0.003 0.000 0.309 210 T C -0.152 174.578 174.700 0.049 0.000 1.208 210 T CA -0.781 61.362 62.100 0.073 0.000 1.016 210 T CB 1.419 70.338 68.868 0.084 0.000 1.192 210 T HN 0.512 nan 8.240 nan 0.000 0.491 211 N N 2.249 120.976 118.700 0.046 0.000 2.412 211 N HA 0.072 4.810 4.740 -0.003 0.000 0.184 211 N C 0.319 175.848 175.510 0.032 0.000 1.101 211 N CA 0.016 53.087 53.050 0.034 0.000 0.881 211 N CB -0.314 38.190 38.487 0.029 0.000 0.969 211 N HN 0.538 nan 8.380 nan 0.000 0.459 212 N N 1.720 120.443 118.700 0.038 0.000 2.414 212 N HA -0.091 4.647 4.740 -0.003 0.000 0.268 212 N C -0.265 175.266 175.510 0.035 0.000 1.286 212 N CA 0.645 53.717 53.050 0.037 0.000 0.896 212 N CB -0.031 38.483 38.487 0.045 0.000 1.093 212 N HN -0.018 nan 8.380 nan 0.000 0.480 213 S N 0.766 116.483 115.700 0.029 0.000 3.641 213 S HA -0.190 4.278 4.470 -0.003 0.000 0.346 213 S C 1.051 175.663 174.600 0.020 0.000 1.074 213 S CA 0.920 59.136 58.200 0.026 0.000 1.026 213 S CB -2.128 61.094 63.200 0.036 0.000 0.908 213 S HN 0.848 nan 8.310 nan 0.000 0.479 214 S N 0.243 115.952 115.700 0.015 0.000 2.524 214 S HA 0.004 4.472 4.470 -0.003 0.000 0.216 214 S C 1.718 176.314 174.600 -0.005 0.000 0.987 214 S CA 0.187 58.392 58.200 0.008 0.000 0.909 214 S CB 0.029 63.237 63.200 0.013 0.000 0.781 214 S HN 0.689 nan 8.310 nan 0.000 0.521 215 E N 2.293 122.490 120.200 -0.006 0.000 2.072 215 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 215 E C 0.969 177.553 176.600 -0.027 0.000 0.985 215 E CA 0.813 57.205 56.400 -0.013 0.000 0.801 215 E CB -0.485 29.210 29.700 -0.008 0.000 0.750 215 E HN 0.925 nan 8.360 nan 0.000 0.452 216 Q N -0.709 119.070 119.800 -0.035 0.000 2.534 216 Q HA 0.493 4.831 4.340 -0.003 0.000 0.290 216 Q C -1.042 174.907 176.000 -0.085 0.000 0.991 216 Q CA -0.977 54.790 55.803 -0.061 0.000 0.783 216 Q CB 1.367 30.074 28.738 -0.051 0.000 1.470 216 Q HN -0.179 nan 8.270 nan 0.000 0.406 217 R N 0.676 121.081 120.500 -0.158 0.000 2.442 217 R HA 0.425 4.764 4.340 -0.003 0.000 0.291 217 R C 0.015 176.237 176.300 -0.131 0.000 1.069 217 R CA 0.007 55.943 56.100 -0.274 0.000 1.022 217 R CB 0.979 30.920 30.300 -0.599 0.000 0.976 217 R HN 0.546 nan 8.270 nan 0.000 0.443 218 V N -1.144 118.763 119.914 -0.012 0.000 3.141 218 V HA 0.321 4.439 4.120 -0.003 0.000 0.312 218 V C 1.018 177.199 176.094 0.146 0.000 1.157 218 V CA -0.766 61.560 62.300 0.044 0.000 1.041 218 V CB 1.789 33.626 31.823 0.025 0.000 1.071 218 V HN 0.764 nan 8.190 nan 0.000 0.441 219 S N 0.693 116.437 115.700 0.073 0.000 2.370 219 S HA 0.026 4.494 4.470 -0.003 0.000 0.226 219 S C 0.299 174.873 174.600 -0.044 0.000 1.033 219 S CA 2.183 60.401 58.200 0.030 0.000 1.011 219 S CB -0.571 62.618 63.200 -0.018 0.000 0.852 219 S HN 1.066 nan 8.310 nan 0.000 0.457 220 L N 0.544 121.745 121.223 -0.038 0.000 2.643 220 L HA 0.469 4.807 4.340 -0.003 0.000 0.257 220 L C -1.937 174.929 176.870 -0.006 0.000 0.922 220 L CA -0.390 54.406 54.840 -0.073 0.000 0.909 220 L CB 1.914 43.860 42.059 -0.188 0.000 1.424 220 L HN 0.070 nan 8.230 nan 0.000 0.422 221 D N 2.829 123.250 120.400 0.036 0.000 2.193 221 D HA 0.412 5.050 4.640 -0.003 0.000 0.244 221 D C 1.388 177.761 176.300 0.121 0.000 1.064 221 D CA -0.323 53.716 54.000 0.064 0.000 0.845 221 D CB 1.139 41.977 40.800 0.064 0.000 1.148 221 D HN 0.556 nan 8.370 nan 0.000 0.464 222 I N 0.520 121.158 120.570 0.112 0.000 2.353 222 I HA -0.035 4.133 4.170 -0.003 0.000 0.248 222 I C 0.866 177.084 176.117 0.168 0.000 1.119 222 I CA 0.684 62.086 61.300 0.169 0.000 1.417 222 I CB -0.088 37.984 38.000 0.121 0.000 1.078 222 I HN 0.250 nan 8.210 nan 0.000 0.421 223 D N 1.896 122.361 120.400 0.108 0.000 2.097 223 D HA -0.059 4.579 4.640 -0.003 0.000 0.197 223 D C 2.456 178.803 176.300 0.079 0.000 0.984 223 D CA 1.393 55.440 54.000 0.077 0.000 0.826 223 D CB -0.210 40.623 40.800 0.056 0.000 0.973 223 D HN 0.386 nan 8.370 nan 0.000 0.460 224 L N -0.071 121.211 121.223 0.098 0.000 2.083 224 L HA -0.116 4.223 4.340 -0.003 0.000 0.209 224 L C 2.544 179.513 176.870 0.164 0.000 1.083 224 L CA 0.832 55.729 54.840 0.095 0.000 0.752 224 L CB -0.362 41.746 42.059 0.082 0.000 0.899 224 L HN 0.278 nan 8.230 nan 0.000 0.433 225 W N 1.837 123.148 121.300 0.018 0.000 2.358 225 W HA -0.261 4.397 4.660 -0.002 0.000 0.303 225 W C 2.047 178.624 176.519 0.096 0.000 1.208 225 W CA 1.902 59.282 57.345 0.060 0.000 1.274 225 W CB -0.055 29.421 29.460 0.027 0.000 1.138 225 W HN 0.302 nan 8.180 nan 0.000 0.515 226 D N 0.680 121.059 120.400 -0.035 0.000 2.092 226 D HA -0.245 4.393 4.640 -0.003 0.000 0.193 226 D C 2.240 178.423 176.300 -0.195 0.000 0.994 226 D CA 2.352 56.254 54.000 -0.164 0.000 0.828 226 D CB -0.120 40.659 40.800 -0.035 0.000 0.963 226 D HN -0.064 nan 8.370 nan 0.000 0.450 227 K N -0.174 120.156 120.400 -0.116 0.000 2.026 227 K HA -0.151 4.167 4.320 -0.003 0.000 0.208 227 K C 2.278 178.725 176.600 -0.256 0.000 1.048 227 K CA 0.680 56.871 56.287 -0.161 0.000 0.929 227 K CB -0.985 31.435 32.500 -0.133 0.000 0.713 227 K HN 0.302 nan 8.250 nan 0.000 0.439 228 F N 2.855 122.582 119.950 -0.372 0.000 2.126 228 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 228 F C 2.272 177.846 175.800 -0.377 0.000 1.096 228 F CA 1.507 59.278 58.000 -0.382 0.000 1.255 228 F CB -0.154 38.762 39.000 -0.140 0.000 0.997 228 F HN -0.071 nan 8.300 nan 0.000 0.479 229 S N -0.075 115.337 115.700 -0.481 0.000 2.359 229 S HA -0.261 4.207 4.470 -0.003 0.000 0.224 229 S C 1.995 176.360 174.600 -0.392 0.000 1.035 229 S CA 1.479 59.315 58.200 -0.606 0.000 1.018 229 S CB -0.561 62.147 63.200 -0.820 0.000 0.876 229 S HN 0.574 nan 8.310 nan 0.000 0.448 230 E N 1.012 121.018 120.200 -0.323 0.000 2.031 230 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 230 E C 2.039 178.512 176.600 -0.212 0.000 0.994 230 E CA 1.020 57.287 56.400 -0.222 0.000 0.800 230 E CB -0.176 29.418 29.700 -0.176 0.000 0.752 230 E HN 0.431 nan 8.360 nan 0.000 0.447 231 L N 0.509 121.568 121.223 -0.274 0.000 2.093 231 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 231 L C 2.727 179.481 176.870 -0.193 0.000 1.085 231 L CA 1.010 55.714 54.840 -0.226 0.000 0.755 231 L CB -0.268 41.596 42.059 -0.324 0.000 0.904 231 L HN 0.065 nan 8.230 nan 0.000 0.435 232 S N -0.784 114.717 115.700 -0.332 0.000 2.356 232 S HA -0.179 4.289 4.470 -0.003 0.000 0.223 232 S C 2.029 176.541 174.600 -0.147 0.000 1.032 232 S CA 1.837 59.871 58.200 -0.275 0.000 1.005 232 S CB -0.353 62.587 63.200 -0.433 0.000 0.867 232 S HN 0.446 nan 8.310 nan 0.000 0.449 233 T N 2.383 116.846 114.554 -0.151 0.000 2.684 233 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 233 T C 1.777 176.442 174.700 -0.058 0.000 1.036 233 T CA 1.285 63.331 62.100 -0.090 0.000 1.148 233 T CB -0.274 68.537 68.868 -0.096 0.000 0.863 233 T HN 0.394 nan 8.240 nan 0.000 0.436 234 K N 0.077 120.439 120.400 -0.064 0.000 2.103 234 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 234 K C 2.648 179.244 176.600 -0.007 0.000 1.048 234 K CA 1.221 57.488 56.287 -0.032 0.000 0.930 234 K CB -0.466 32.013 32.500 -0.034 0.000 0.716 234 K HN 0.337 nan 8.250 nan 0.000 0.444 235 C N 0.771 120.069 119.300 -0.004 0.000 2.450 235 C HA 0.031 4.489 4.460 -0.003 0.000 0.279 235 C C 2.405 177.401 174.990 0.010 0.000 1.335 235 C CA 0.081 59.117 59.018 0.030 0.000 1.749 235 C CB -0.762 27.012 27.740 0.057 0.000 1.963 235 C HN 0.367 nan 8.230 nan 0.000 0.501 236 I N 0.982 121.547 120.570 -0.008 0.000 2.163 236 I HA -0.205 3.963 4.170 -0.003 0.000 0.243 236 I C 2.267 178.390 176.117 0.011 0.000 1.085 236 I CA 1.416 62.715 61.300 -0.002 0.000 1.347 236 I CB -0.418 37.579 38.000 -0.005 0.000 1.044 236 I HN 0.242 nan 8.210 nan 0.000 0.408 237 I N 0.603 121.178 120.570 0.009 0.000 2.226 237 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 237 I C 2.425 178.559 176.117 0.029 0.000 1.100 237 I CA 1.536 62.846 61.300 0.017 0.000 1.374 237 I CB -1.301 36.705 38.000 0.009 0.000 1.057 237 I HN 0.240 nan 8.210 nan 0.000 0.413 238 K N 0.325 120.745 120.400 0.033 0.000 2.148 238 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 238 K C 2.026 178.670 176.600 0.073 0.000 1.050 238 K CA 1.205 57.522 56.287 0.051 0.000 0.942 238 K CB -0.455 32.081 32.500 0.059 0.000 0.724 238 K HN 0.344 nan 8.250 nan 0.000 0.446 239 T N 1.134 115.718 114.554 0.051 0.000 2.896 239 T HA -0.048 4.300 4.350 -0.003 0.000 0.263 239 T C 2.105 176.859 174.700 0.091 0.000 1.050 239 T CA 0.789 62.931 62.100 0.071 0.000 1.140 239 T CB -0.093 68.779 68.868 0.007 0.000 0.877 239 T HN -0.111 nan 8.240 nan 0.000 0.457 240 V N 1.885 121.824 119.914 0.042 0.000 2.287 240 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 240 V C 2.481 178.573 176.094 -0.003 0.000 1.053 240 V CA 1.779 64.088 62.300 0.015 0.000 1.027 240 V CB -0.659 31.186 31.823 0.037 0.000 0.646 240 V HN 0.554 nan 8.190 nan 0.000 0.447 241 E N -0.460 119.761 120.200 0.034 0.000 2.058 241 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 241 E C 2.038 178.655 176.600 0.028 0.000 0.997 241 E CA 1.777 58.197 56.400 0.033 0.000 0.801 241 E CB -0.344 29.386 29.700 0.048 0.000 0.746 241 E HN 0.662 nan 8.360 nan 0.000 0.450 242 F N 1.614 121.516 119.950 -0.079 0.000 2.091 242 F HA -0.290 4.235 4.527 -0.004 0.000 0.299 242 F C 2.273 177.967 175.800 -0.176 0.000 1.103 242 F CA 1.654 59.600 58.000 -0.091 0.000 1.228 242 F CB -0.196 38.762 39.000 -0.070 0.000 0.984 242 F HN -0.027 nan 8.300 nan 0.000 0.477 243 A N 0.345 122.906 122.820 -0.431 0.000 1.902 243 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 243 A C 2.169 179.292 177.584 -0.768 0.000 1.181 243 A CA 1.965 53.459 52.037 -0.906 0.000 0.623 243 A CB -0.727 17.575 19.000 -1.163 0.000 0.818 243 A HN 0.523 nan 8.150 nan 0.000 0.443 244 K N -0.573 119.625 120.400 -0.336 0.000 2.211 244 K HA -0.089 4.229 4.320 -0.003 0.000 0.203 244 K C 1.843 178.398 176.600 -0.075 0.000 1.050 244 K CA 1.103 57.358 56.287 -0.054 0.000 0.945 244 K CB -0.035 32.475 32.500 0.016 0.000 0.732 244 K HN 0.420 nan 8.250 nan 0.000 0.451 245 Q N 0.399 120.096 119.800 -0.172 0.000 2.432 245 Q HA 0.066 4.404 4.340 -0.003 0.000 0.205 245 Q C 0.329 176.214 176.000 -0.191 0.000 0.945 245 Q CA 0.462 56.177 55.803 -0.146 0.000 0.924 245 Q CB 0.123 28.789 28.738 -0.120 0.000 1.016 245 Q HN 0.341 nan 8.270 nan 0.000 0.503 246 L N 2.875 123.926 121.223 -0.288 0.000 2.319 246 L HA 0.201 4.539 4.340 -0.003 0.000 0.280 246 L C -2.065 174.768 176.870 -0.061 0.000 1.099 246 L CA -1.864 52.835 54.840 -0.235 0.000 0.828 246 L CB 0.202 42.054 42.059 -0.346 0.000 1.150 246 L HN -0.205 nan 8.230 nan 0.000 0.442 247 P HA 0.010 nan 4.420 nan 0.000 0.260 247 P C 0.844 178.161 177.300 0.028 0.000 1.185 247 P CA 0.833 63.931 63.100 -0.003 0.000 0.763 247 P CB 0.744 32.438 31.700 -0.011 0.000 0.776 248 G N 2.862 111.684 108.800 0.036 0.000 2.253 248 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.251 248 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.251 248 G C 0.903 175.833 174.900 0.051 0.000 0.998 248 G CA 0.225 45.344 45.100 0.032 0.000 0.621 248 G HN 0.492 nan 8.290 nan 0.000 0.524 249 F N 2.746 122.664 119.950 -0.053 0.000 2.095 249 F HA -0.066 4.460 4.527 -0.003 0.000 0.298 249 F C 2.903 178.681 175.800 -0.038 0.000 1.104 249 F CA 3.092 61.061 58.000 -0.052 0.000 1.232 249 F CB -0.318 38.635 39.000 -0.078 0.000 0.987 249 F HN 0.334 nan 8.300 nan 0.000 0.475 250 T N -3.280 111.333 114.554 0.097 0.000 3.163 250 T HA -0.076 4.272 4.350 -0.003 0.000 0.260 250 T C 1.657 176.320 174.700 -0.060 0.000 1.156 250 T CA 1.004 63.109 62.100 0.009 0.000 1.072 250 T CB -1.127 67.784 68.868 0.073 0.000 0.937 250 T HN 0.455 nan 8.240 nan 0.000 0.528 251 T N -0.145 114.367 114.554 -0.070 0.000 3.067 251 T HA 0.317 4.665 4.350 -0.003 0.000 0.257 251 T C 0.797 175.435 174.700 -0.103 0.000 1.105 251 T CA -0.348 61.712 62.100 -0.067 0.000 1.104 251 T CB -0.551 68.292 68.868 -0.041 0.000 0.925 251 T HN 0.386 nan 8.240 nan 0.000 0.498 252 L N 3.022 124.138 121.223 -0.179 0.000 2.473 252 L HA 0.300 4.638 4.340 -0.003 0.000 0.268 252 L C 1.295 178.058 176.870 -0.177 0.000 1.215 252 L CA -0.718 53.999 54.840 -0.205 0.000 0.823 252 L CB 0.133 41.984 42.059 -0.345 0.000 1.099 252 L HN 0.283 nan 8.230 nan 0.000 0.483 253 T N -1.938 112.535 114.554 -0.137 0.000 2.903 253 T HA 0.071 4.419 4.350 -0.003 0.000 0.314 253 T C 1.432 176.061 174.700 -0.119 0.000 1.078 253 T CA -0.697 61.342 62.100 -0.102 0.000 1.114 253 T CB 0.724 69.550 68.868 -0.072 0.000 0.987 253 T HN 0.336 nan 8.240 nan 0.000 0.548 254 I N 1.747 122.270 120.570 -0.079 0.000 2.208 254 I HA -0.162 4.006 4.170 -0.003 0.000 0.245 254 I C 2.965 179.050 176.117 -0.053 0.000 1.097 254 I CA 1.749 63.012 61.300 -0.061 0.000 1.363 254 I CB -2.178 35.805 38.000 -0.028 0.000 1.051 254 I HN 0.926 nan 8.210 nan 0.000 0.413 255 A N 0.887 123.680 122.820 -0.046 0.000 1.873 255 A HA -0.265 4.054 4.320 -0.003 0.000 0.218 255 A C 2.022 179.579 177.584 -0.046 0.000 1.193 255 A CA 2.379 54.395 52.037 -0.035 0.000 0.629 255 A CB -0.760 18.223 19.000 -0.030 0.000 0.826 255 A HN 0.361 nan 8.150 nan 0.000 0.447 256 D N -0.803 119.549 120.400 -0.079 0.000 2.144 256 D HA -0.098 4.540 4.640 -0.003 0.000 0.200 256 D C 2.258 178.477 176.300 -0.135 0.000 0.978 256 D CA 1.263 55.204 54.000 -0.098 0.000 0.833 256 D CB -0.379 40.348 40.800 -0.121 0.000 0.961 256 D HN 0.643 nan 8.370 nan 0.000 0.470 257 Q N 0.030 119.698 119.800 -0.219 0.000 2.030 257 Q HA -0.102 4.236 4.340 -0.003 0.000 0.204 257 Q C 2.419 178.462 176.000 0.071 0.000 0.986 257 Q CA 0.912 56.565 55.803 -0.251 0.000 0.843 257 Q CB -0.069 28.501 28.738 -0.280 0.000 0.904 257 Q HN 0.340 nan 8.270 nan 0.000 0.420 258 I N 0.248 120.842 120.570 0.041 0.000 2.226 258 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 258 I C 2.250 178.404 176.117 0.062 0.000 1.100 258 I CA 1.130 62.470 61.300 0.067 0.000 1.374 258 I CB -0.386 37.636 38.000 0.037 0.000 1.057 258 I HN 0.239 nan 8.210 nan 0.000 0.413 259 T N 1.465 116.040 114.554 0.035 0.000 2.652 259 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 259 T C 1.945 176.678 174.700 0.055 0.000 1.039 259 T CA 1.397 63.516 62.100 0.031 0.000 1.153 259 T CB -0.369 68.504 68.868 0.009 0.000 0.863 259 T HN 0.233 nan 8.240 nan 0.000 0.428 260 L N 0.266 121.537 121.223 0.080 0.000 2.012 260 L HA -0.082 4.256 4.340 -0.003 0.000 0.210 260 L C 2.536 179.491 176.870 0.142 0.000 1.073 260 L CA 1.236 56.153 54.840 0.129 0.000 0.748 260 L CB -0.648 41.539 42.059 0.215 0.000 0.891 260 L HN 0.240 nan 8.230 nan 0.000 0.431 261 L N -0.441 120.888 121.223 0.176 0.000 2.056 261 L HA -0.203 4.135 4.340 -0.003 0.000 0.207 261 L C 2.650 179.565 176.870 0.075 0.000 1.078 261 L CA 1.299 56.217 54.840 0.129 0.000 0.749 261 L CB -0.383 41.766 42.059 0.149 0.000 0.901 261 L HN 0.172 nan 8.230 nan 0.000 0.433 262 K N -0.072 120.368 120.400 0.067 0.000 2.032 262 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 262 K C 2.176 178.797 176.600 0.034 0.000 1.048 262 K CA 1.567 57.880 56.287 0.044 0.000 0.927 262 K CB -0.299 32.224 32.500 0.037 0.000 0.712 262 K HN 0.309 nan 8.250 nan 0.000 0.441 263 A N 0.545 123.387 122.820 0.037 0.000 1.968 263 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 263 A C 2.050 179.644 177.584 0.017 0.000 1.169 263 A CA 1.755 53.807 52.037 0.025 0.000 0.638 263 A CB -0.223 18.794 19.000 0.028 0.000 0.812 263 A HN 0.333 nan 8.150 nan 0.000 0.446 264 A N -2.319 120.516 122.820 0.026 0.000 2.324 264 A HA 0.199 4.517 4.320 -0.003 0.000 0.220 264 A C 1.883 179.466 177.584 -0.003 0.000 1.209 264 A CA 0.740 52.785 52.037 0.012 0.000 0.918 264 A CB -1.047 17.972 19.000 0.030 0.000 0.959 264 A HN 0.605 nan 8.150 nan 0.000 0.507 265 C N -0.615 118.689 119.300 0.007 0.000 2.413 265 C HA -0.118 4.340 4.460 -0.003 0.000 0.276 265 C C 2.382 177.358 174.990 -0.024 0.000 1.236 265 C CA 1.656 60.672 59.018 -0.003 0.000 1.735 265 C CB -1.164 26.583 27.740 0.013 0.000 2.031 265 C HN 0.584 nan 8.230 nan 0.000 0.474 266 L N 1.548 122.759 121.223 -0.020 0.000 2.046 266 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 266 L C 1.956 178.782 176.870 -0.073 0.000 1.077 266 L CA 2.551 57.372 54.840 -0.031 0.000 0.747 266 L CB -1.195 40.853 42.059 -0.019 0.000 0.896 266 L HN 0.399 nan 8.230 nan 0.000 0.432 267 D N -0.395 119.955 120.400 -0.083 0.000 2.116 267 D HA -0.250 4.388 4.640 -0.003 0.000 0.193 267 D C 2.227 178.445 176.300 -0.138 0.000 0.998 267 D CA 2.107 56.032 54.000 -0.125 0.000 0.836 267 D CB -0.196 40.546 40.800 -0.097 0.000 0.951 267 D HN 0.427 nan 8.370 nan 0.000 0.449 268 I N -0.078 120.427 120.570 -0.108 0.000 2.315 268 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 268 I C 1.852 177.869 176.117 -0.166 0.000 1.117 268 I CA 0.386 61.600 61.300 -0.142 0.000 1.404 268 I CB -0.080 37.844 38.000 -0.126 0.000 1.071 268 I HN 0.024 nan 8.210 nan 0.000 0.419 269 L N 0.632 121.787 121.223 -0.114 0.000 2.042 269 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 269 L C 2.361 179.189 176.870 -0.071 0.000 1.076 269 L CA 1.958 56.752 54.840 -0.078 0.000 0.749 269 L CB -0.588 41.458 42.059 -0.023 0.000 0.893 269 L HN 0.153 nan 8.230 nan 0.000 0.432 270 I N -1.614 118.891 120.570 -0.109 0.000 2.179 270 I HA -0.307 3.861 4.170 -0.003 0.000 0.242 270 I C 2.368 178.403 176.117 -0.137 0.000 1.088 270 I CA 0.922 62.130 61.300 -0.154 0.000 1.357 270 I CB -0.413 37.411 38.000 -0.293 0.000 1.051 270 I HN 0.217 nan 8.210 nan 0.000 0.409 271 L N 0.954 122.082 121.223 -0.158 0.000 2.012 271 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 271 L C 2.642 179.463 176.870 -0.082 0.000 1.073 271 L CA 1.833 56.641 54.840 -0.053 0.000 0.748 271 L CB -0.585 41.426 42.059 -0.080 0.000 0.891 271 L HN 0.070 nan 8.230 nan 0.000 0.431 272 R N -0.844 119.520 120.500 -0.227 0.000 2.082 272 R HA -0.199 4.139 4.340 -0.003 0.000 0.234 272 R C 2.257 178.551 176.300 -0.010 0.000 1.136 272 R CA 1.958 57.799 56.100 -0.432 0.000 0.935 272 R CB -0.735 29.105 30.300 -0.766 0.000 0.842 272 R HN 0.364 nan 8.270 nan 0.000 0.430 273 I N 0.510 121.112 120.570 0.052 0.000 2.361 273 I HA -0.280 3.888 4.170 -0.003 0.000 0.251 273 I C 1.837 177.993 176.117 0.064 0.000 1.133 273 I CA 1.297 62.647 61.300 0.083 0.000 1.413 273 I CB -0.123 37.924 38.000 0.078 0.000 1.073 273 I HN 0.242 nan 8.210 nan 0.000 0.424 274 C N 0.117 119.458 119.300 0.068 0.000 2.432 274 C HA -0.087 4.371 4.460 -0.003 0.000 0.282 274 C C 2.711 177.760 174.990 0.099 0.000 1.388 274 C CA 1.301 60.359 59.018 0.068 0.000 1.777 274 C CB -1.800 26.049 27.740 0.182 0.000 1.882 274 C HN 0.682 nan 8.230 nan 0.000 0.520 275 T N -1.744 112.882 114.554 0.121 0.000 3.118 275 T HA -0.014 4.334 4.350 -0.003 0.000 0.260 275 T C 1.387 176.188 174.700 0.169 0.000 1.139 275 T CA 0.806 62.994 62.100 0.146 0.000 1.085 275 T CB -0.283 68.684 68.868 0.166 0.000 0.934 275 T HN 0.494 nan 8.240 nan 0.000 0.518 276 R N 0.269 120.861 120.500 0.154 0.000 2.552 276 R HA 0.224 4.562 4.340 -0.003 0.000 0.314 276 R C -0.706 175.625 176.300 0.052 0.000 1.041 276 R CA -0.434 55.712 56.100 0.076 0.000 1.076 276 R CB -0.138 30.176 30.300 0.024 0.000 1.290 276 R HN 0.483 nan 8.270 nan 0.000 0.563 277 Y N 1.280 121.544 120.300 -0.060 0.000 2.377 277 Y HA 0.077 4.625 4.550 -0.003 0.000 0.330 277 Y C -0.194 175.682 175.900 -0.039 0.000 1.108 277 Y CA 0.155 58.202 58.100 -0.087 0.000 1.308 277 Y CB 1.059 39.451 38.460 -0.113 0.000 1.216 277 Y HN -0.167 nan 8.280 nan 0.000 0.518 278 T N 9.896 124.098 114.554 -0.588 0.000 2.874 278 T HA 0.197 4.545 4.350 -0.003 0.000 0.321 278 T C -1.910 172.328 174.700 -0.770 0.000 1.075 278 T CA -1.271 60.535 62.100 -0.490 0.000 0.966 278 T CB 1.189 69.914 68.868 -0.239 0.000 1.001 278 T HN 0.521 nan 8.240 nan 0.000 0.476 279 P HA -0.098 nan 4.420 nan 0.000 0.216 279 P C 1.052 178.240 177.300 -0.187 0.000 1.150 279 P CA 1.119 63.949 63.100 -0.449 0.000 0.837 279 P CB 0.457 32.105 31.700 -0.087 0.000 0.786 280 E N -0.338 119.776 120.200 -0.143 0.000 2.204 280 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 280 E C 1.862 178.429 176.600 -0.055 0.000 0.990 280 E CA 1.209 57.567 56.400 -0.069 0.000 0.821 280 E CB -0.495 29.171 29.700 -0.055 0.000 0.750 280 E HN 0.310 nan 8.360 nan 0.000 0.477 281 Q N -0.485 119.263 119.800 -0.088 0.000 2.246 281 Q HA 0.108 4.446 4.340 -0.003 0.000 0.222 281 Q C -0.494 175.504 176.000 -0.003 0.000 0.851 281 Q CA 0.228 56.006 55.803 -0.041 0.000 0.945 281 Q CB 0.837 29.550 28.738 -0.042 0.000 1.122 281 Q HN 0.078 nan 8.270 nan 0.000 0.508 282 D N 0.601 120.981 120.400 -0.033 0.000 2.699 282 D HA -0.149 4.489 4.640 -0.003 0.000 0.239 282 D C -0.918 175.579 176.300 0.330 0.000 1.136 282 D CA 1.286 55.404 54.000 0.196 0.000 0.668 282 D CB -0.770 40.180 40.800 0.250 0.000 1.060 282 D HN 0.362 nan 8.370 nan 0.000 0.429 283 T N -2.431 112.180 114.554 0.095 0.000 2.942 283 T HA 0.792 5.140 4.350 -0.003 0.000 0.289 283 T C 0.371 175.126 174.700 0.092 0.000 1.044 283 T CA -1.074 61.108 62.100 0.137 0.000 1.023 283 T CB 1.833 70.714 68.868 0.021 0.000 1.123 283 T HN 0.129 nan 8.240 nan 0.000 0.512 284 M N 1.218 120.846 119.600 0.046 0.000 2.535 284 M HA 0.497 4.975 4.480 -0.003 0.000 0.314 284 M C -0.842 175.337 176.300 -0.202 0.000 1.153 284 M CA -0.654 54.587 55.300 -0.099 0.000 0.924 284 M CB 2.876 35.352 32.600 -0.207 0.000 1.710 284 M HN 0.681 nan 8.290 nan 0.000 0.451 285 T N 2.081 116.496 114.554 -0.233 0.000 2.809 285 T HA 0.596 4.944 4.350 -0.003 0.000 0.284 285 T C -0.645 173.902 174.700 -0.255 0.000 0.992 285 T CA -0.403 61.584 62.100 -0.188 0.000 0.957 285 T CB 0.539 69.346 68.868 -0.102 0.000 0.942 285 T HN 0.246 nan 8.240 nan 0.000 0.439 286 F N 0.748 120.666 119.950 -0.053 0.000 2.352 286 F HA 0.280 4.805 4.527 -0.004 0.000 0.304 286 F C 2.059 177.805 175.800 -0.091 0.000 1.215 286 F CA -0.583 57.389 58.000 -0.045 0.000 1.121 286 F CB 0.395 39.370 39.000 -0.042 0.000 1.329 286 F HN 0.436 nan 8.300 nan 0.000 0.528 287 S N -0.313 115.458 115.700 0.119 0.000 2.555 287 S HA -0.107 4.361 4.470 -0.003 0.000 0.230 287 S C 1.102 175.702 174.600 -0.000 0.000 0.978 287 S CA 0.832 59.005 58.200 -0.045 0.000 0.934 287 S CB -0.515 62.646 63.200 -0.064 0.000 0.766 287 S HN 0.664 nan 8.310 nan 0.000 0.533 288 D N -0.241 120.206 120.400 0.078 0.000 2.349 288 D HA 0.215 4.853 4.640 -0.003 0.000 0.214 288 D C 1.267 177.688 176.300 0.202 0.000 1.063 288 D CA 0.705 54.774 54.000 0.116 0.000 0.847 288 D CB -0.217 40.668 40.800 0.142 0.000 0.933 288 D HN 0.337 nan 8.370 nan 0.000 0.513 289 G N 0.518 109.391 108.800 0.121 0.000 2.213 289 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.236 289 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.236 289 G C 0.079 174.893 174.900 -0.143 0.000 0.991 289 G CA 0.049 45.205 45.100 0.093 0.000 0.629 289 G HN 0.473 nan 8.290 nan 0.000 0.517 290 L N 2.823 123.884 121.223 -0.271 0.000 2.559 290 L HA 0.543 4.881 4.340 -0.003 0.000 0.274 290 L C 0.074 176.852 176.870 -0.153 0.000 1.205 290 L CA 1.194 55.649 54.840 -0.641 0.000 0.907 290 L CB 0.506 42.387 42.059 -0.297 0.000 1.153 290 L HN 0.158 nan 8.230 nan 0.000 0.490 291 T N 7.238 121.647 114.554 -0.242 0.000 2.833 291 T HA 0.543 4.891 4.350 -0.003 0.000 0.297 291 T C -0.383 174.312 174.700 -0.009 0.000 1.015 291 T CA -0.369 61.685 62.100 -0.077 0.000 0.963 291 T CB 0.524 69.338 68.868 -0.090 0.000 0.955 291 T HN 0.456 nan 8.240 nan 0.000 0.449 292 L N 4.010 125.276 121.223 0.072 0.000 2.346 292 L HA 0.549 4.887 4.340 -0.003 0.000 0.276 292 L C 0.500 177.446 176.870 0.126 0.000 1.006 292 L CA -1.298 53.607 54.840 0.108 0.000 0.817 292 L CB 1.692 43.865 42.059 0.191 0.000 1.272 292 L HN 0.610 nan 8.230 nan 0.000 0.421 293 N N 2.085 120.850 118.700 0.109 0.000 2.294 293 N HA 0.086 4.824 4.740 -0.003 0.000 0.248 293 N C 0.762 176.358 175.510 0.143 0.000 1.300 293 N CA -0.283 52.846 53.050 0.133 0.000 0.925 293 N CB 0.530 39.057 38.487 0.068 0.000 1.188 293 N HN 0.540 nan 8.380 nan 0.000 0.512 294 R N -1.105 119.415 120.500 0.033 0.000 2.083 294 R HA -0.109 4.229 4.340 -0.003 0.000 0.237 294 R C 1.395 177.610 176.300 -0.141 0.000 1.137 294 R CA 2.021 57.939 56.100 -0.302 0.000 0.951 294 R CB -0.637 29.294 30.300 -0.615 0.000 0.851 294 R HN 0.748 nan 8.270 nan 0.000 0.434 295 T N 0.833 115.341 114.554 -0.077 0.000 2.746 295 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 295 T C 1.741 176.457 174.700 0.027 0.000 1.039 295 T CA 1.394 63.469 62.100 -0.042 0.000 1.142 295 T CB -0.102 68.730 68.868 -0.060 0.000 0.866 295 T HN 0.412 nan 8.240 nan 0.000 0.444 296 Q N 0.034 119.854 119.800 0.034 0.000 2.084 296 Q HA -0.019 4.319 4.340 -0.003 0.000 0.202 296 Q C 2.401 178.425 176.000 0.041 0.000 0.978 296 Q CA 1.032 56.866 55.803 0.051 0.000 0.844 296 Q CB -0.185 28.590 28.738 0.062 0.000 0.898 296 Q HN 0.385 nan 8.270 nan 0.000 0.426 297 M N -0.153 119.466 119.600 0.032 0.000 2.159 297 M HA -0.181 4.298 4.480 -0.003 0.000 0.263 297 M C 2.120 178.337 176.300 -0.139 0.000 1.063 297 M CA 1.523 56.746 55.300 -0.128 0.000 1.110 297 M CB -1.247 31.297 32.600 -0.093 0.000 1.374 297 M HN 0.344 nan 8.290 nan 0.000 0.411 298 H N 0.975 120.015 119.070 -0.051 0.000 2.290 298 H HA -0.132 4.422 4.556 -0.003 0.000 0.298 298 H C 1.391 176.693 175.328 -0.044 0.000 1.087 298 H CA 2.192 58.241 56.048 0.001 0.000 1.291 298 H CB -0.296 29.455 29.762 -0.018 0.000 1.369 298 H HN 0.523 nan 8.280 nan 0.000 0.492 299 N N 0.020 118.809 118.700 0.149 0.000 2.396 299 N HA -0.018 4.720 4.740 -0.003 0.000 0.180 299 N C 1.981 177.487 175.510 -0.007 0.000 1.028 299 N CA 0.484 53.589 53.050 0.090 0.000 0.893 299 N CB 0.072 38.619 38.487 0.100 0.000 0.967 299 N HN 0.315 nan 8.380 nan 0.000 0.440 300 A N 0.341 123.118 122.820 -0.071 0.000 2.014 300 A HA 0.224 4.542 4.320 -0.003 0.000 0.218 300 A C 1.796 179.172 177.584 -0.348 0.000 1.163 300 A CA 1.544 53.510 52.037 -0.119 0.000 0.652 300 A CB -0.041 18.899 19.000 -0.101 0.000 0.808 300 A HN 0.388 nan 8.150 nan 0.000 0.449 301 G N -3.170 105.345 108.800 -0.475 0.000 3.859 301 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.220 301 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.220 301 G C 0.632 175.442 174.900 -0.150 0.000 0.892 301 G CA 0.328 45.169 45.100 -0.432 0.000 0.858 301 G HN 0.121 nan 8.290 nan 0.000 0.625 302 F N 1.977 121.727 119.950 -0.334 0.000 2.171 302 F HA 0.257 4.782 4.527 -0.003 0.000 0.300 302 F C 2.456 178.117 175.800 -0.231 0.000 1.090 302 F CA 1.707 59.625 58.000 -0.137 0.000 1.293 302 F CB -0.923 38.090 39.000 0.022 0.000 1.013 302 F HN 0.565 nan 8.300 nan 0.000 0.486 303 G N 1.391 110.004 108.800 -0.312 0.000 2.634 303 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.309 303 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.309 303 G C -1.384 173.333 174.900 -0.305 0.000 1.265 303 G CA 0.349 45.081 45.100 -0.612 0.000 0.998 303 G HN 0.205 nan 8.290 nan 0.000 0.551 304 P HA 0.050 nan 4.420 nan 0.000 0.228 304 P C 1.695 179.002 177.300 0.013 0.000 1.151 304 P CA 1.145 64.247 63.100 0.004 0.000 0.770 304 P CB -0.066 31.629 31.700 -0.008 0.000 0.786 305 L N -1.154 120.060 121.223 -0.016 0.000 2.611 305 L HA 0.080 4.418 4.340 -0.003 0.000 0.229 305 L C 2.139 179.016 176.870 0.013 0.000 1.137 305 L CA 0.309 55.130 54.840 -0.032 0.000 0.901 305 L CB -0.896 41.099 42.059 -0.105 0.000 1.098 305 L HN -0.066 nan 8.230 nan 0.000 0.456 306 T N -0.414 114.221 114.554 0.135 0.000 2.652 306 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 306 T C 1.370 176.241 174.700 0.285 0.000 1.039 306 T CA 1.711 64.007 62.100 0.326 0.000 1.153 306 T CB -0.094 68.961 68.868 0.312 0.000 0.863 306 T HN 0.339 nan 8.240 nan 0.000 0.428 307 D N 0.713 121.199 120.400 0.144 0.000 2.178 307 D HA -0.007 4.631 4.640 -0.003 0.000 0.202 307 D C 2.069 178.450 176.300 0.135 0.000 0.974 307 D CA 0.397 54.467 54.000 0.115 0.000 0.841 307 D CB -0.260 40.572 40.800 0.053 0.000 0.953 307 D HN 0.143 nan 8.370 nan 0.000 0.478 308 L N 0.757 122.032 121.223 0.087 0.000 2.017 308 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 308 L C 2.511 179.419 176.870 0.064 0.000 1.073 308 L CA 1.047 55.918 54.840 0.053 0.000 0.745 308 L CB -1.025 41.032 42.059 -0.004 0.000 0.894 308 L HN -0.062 nan 8.230 nan 0.000 0.432 309 V N -1.319 118.615 119.914 0.034 0.000 2.358 309 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 309 V C 2.333 178.477 176.094 0.083 0.000 1.047 309 V CA 1.424 63.709 62.300 -0.026 0.000 1.035 309 V CB -0.658 30.967 31.823 -0.331 0.000 0.658 309 V HN 0.198 nan 8.190 nan 0.000 0.452 310 F N 0.767 120.725 119.950 0.013 0.000 2.186 310 F HA -0.071 4.454 4.527 -0.003 0.000 0.299 310 F C 2.407 178.116 175.800 -0.151 0.000 1.090 310 F CA 1.224 59.168 58.000 -0.093 0.000 1.307 310 F CB -0.862 38.134 39.000 -0.006 0.000 1.019 310 F HN 0.076 nan 8.300 nan 0.000 0.489 311 A N -0.227 122.669 122.820 0.126 0.000 1.877 311 A HA -0.255 4.063 4.320 -0.003 0.000 0.216 311 A C 2.129 179.719 177.584 0.009 0.000 1.186 311 A CA 1.620 53.690 52.037 0.054 0.000 0.620 311 A CB -1.470 17.572 19.000 0.070 0.000 0.822 311 A HN 0.396 nan 8.150 nan 0.000 0.443 312 F N 1.013 120.912 119.950 -0.084 0.000 2.095 312 F HA -0.151 4.374 4.527 -0.004 0.000 0.298 312 F C 2.547 178.259 175.800 -0.148 0.000 1.104 312 F CA 1.446 59.384 58.000 -0.104 0.000 1.232 312 F CB -0.426 38.512 39.000 -0.105 0.000 0.987 312 F HN 0.266 nan 8.300 nan 0.000 0.475 313 A N 0.568 123.307 122.820 -0.135 0.000 1.892 313 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 313 A C 2.174 179.549 177.584 -0.349 0.000 1.188 313 A CA 2.060 53.896 52.037 -0.335 0.000 0.631 313 A CB -1.153 17.436 19.000 -0.686 0.000 0.822 313 A HN 0.568 nan 8.150 nan 0.000 0.447 314 N N -0.418 118.078 118.700 -0.340 0.000 2.166 314 N HA -0.174 4.564 4.740 -0.003 0.000 0.186 314 N C 1.854 177.295 175.510 -0.116 0.000 1.019 314 N CA 1.634 54.611 53.050 -0.122 0.000 0.856 314 N CB -0.284 38.179 38.487 -0.040 0.000 0.993 314 N HN 0.683 nan 8.380 nan 0.000 0.426 315 Q N 0.325 120.003 119.800 -0.203 0.000 2.369 315 Q HA 0.081 4.419 4.340 -0.003 0.000 0.206 315 Q C 2.093 177.925 176.000 -0.280 0.000 0.963 315 Q CA 0.362 56.034 55.803 -0.218 0.000 0.894 315 Q CB 0.139 28.736 28.738 -0.235 0.000 0.965 315 Q HN 0.361 nan 8.270 nan 0.000 0.475 316 L N 0.062 121.062 121.223 -0.372 0.000 2.109 316 L HA -0.161 4.178 4.340 -0.003 0.000 0.207 316 L C 2.045 178.839 176.870 -0.128 0.000 1.086 316 L CA 0.777 55.438 54.840 -0.299 0.000 0.760 316 L CB -0.284 41.589 42.059 -0.309 0.000 0.910 316 L HN 0.316 nan 8.230 nan 0.000 0.437 317 L N 0.012 121.192 121.223 -0.072 0.000 2.013 317 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 317 L C -0.141 176.722 176.870 -0.012 0.000 1.073 317 L CA 1.552 56.388 54.840 -0.007 0.000 0.753 317 L CB -2.051 40.034 42.059 0.042 0.000 0.890 317 L HN 0.256 nan 8.230 nan 0.000 0.432 318 P HA -0.148 nan 4.420 nan 0.000 0.222 318 P C 1.661 178.953 177.300 -0.013 0.000 1.147 318 P CA 0.946 64.037 63.100 -0.015 0.000 0.790 318 P CB 0.067 31.755 31.700 -0.020 0.000 0.780 319 L N -0.388 120.819 121.223 -0.026 0.000 2.201 319 L HA -0.069 4.269 4.340 -0.003 0.000 0.212 319 L C 0.748 177.621 176.870 0.005 0.000 1.105 319 L CA 1.164 55.996 54.840 -0.013 0.000 0.775 319 L CB -1.437 40.603 42.059 -0.031 0.000 0.913 319 L HN 0.066 nan 8.230 nan 0.000 0.440 320 E N -0.526 119.677 120.200 0.004 0.000 2.252 320 E HA -0.269 4.079 4.350 -0.003 0.000 0.218 320 E C 0.108 176.727 176.600 0.032 0.000 1.253 320 E CA 0.089 56.500 56.400 0.018 0.000 0.705 320 E CB -1.465 28.245 29.700 0.017 0.000 1.172 320 E HN 0.419 nan 8.360 nan 0.000 0.369 321 M N 1.499 121.117 119.600 0.030 0.000 2.238 321 M HA 0.054 4.532 4.480 -0.003 0.000 0.347 321 M C 0.789 177.124 176.300 0.059 0.000 1.173 321 M CA 0.181 55.508 55.300 0.044 0.000 1.147 321 M CB 0.369 32.981 32.600 0.020 0.000 1.547 321 M HN 0.137 nan 8.290 nan 0.000 0.455 322 D N 1.228 121.680 120.400 0.087 0.000 2.529 322 D HA 0.173 4.811 4.640 -0.003 0.000 0.273 322 D C 0.148 176.484 176.300 0.059 0.000 1.197 322 D CA -0.531 53.526 54.000 0.095 0.000 1.070 322 D CB 0.386 41.269 40.800 0.138 0.000 1.134 322 D HN 0.431 nan 8.370 nan 0.000 0.590 323 D N -0.323 120.127 120.400 0.084 0.000 2.123 323 D HA -0.154 4.484 4.640 -0.003 0.000 0.196 323 D C 1.902 178.179 176.300 -0.038 0.000 0.992 323 D CA 2.247 56.303 54.000 0.093 0.000 0.833 323 D CB -0.581 40.335 40.800 0.193 0.000 0.954 323 D HN 0.549 nan 8.370 nan 0.000 0.455 324 A N 1.019 123.802 122.820 -0.062 0.000 1.877 324 A HA -0.224 4.094 4.320 -0.003 0.000 0.216 324 A C 2.129 179.585 177.584 -0.214 0.000 1.186 324 A CA 1.702 53.605 52.037 -0.224 0.000 0.620 324 A CB -0.573 18.080 19.000 -0.578 0.000 0.822 324 A HN 0.218 nan 8.150 nan 0.000 0.443 325 E N -0.885 119.253 120.200 -0.102 0.000 2.047 325 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 325 E C 2.128 178.678 176.600 -0.083 0.000 0.987 325 E CA 1.579 57.969 56.400 -0.018 0.000 0.799 325 E CB -0.341 29.424 29.700 0.108 0.000 0.752 325 E HN 0.595 nan 8.360 nan 0.000 0.449 326 T N 0.235 114.688 114.554 -0.169 0.000 2.684 326 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 326 T C 1.919 176.351 174.700 -0.447 0.000 1.036 326 T CA 1.332 63.238 62.100 -0.323 0.000 1.148 326 T CB -0.636 67.956 68.868 -0.460 0.000 0.863 326 T HN 0.391 nan 8.240 nan 0.000 0.436 327 G N 0.977 109.486 108.800 -0.486 0.000 2.402 327 G HA2 -0.083 3.876 3.960 -0.003 0.000 0.216 327 G HA3 -0.083 3.876 3.960 -0.003 0.000 0.216 327 G C 1.522 176.453 174.900 0.051 0.000 1.162 327 G CA 0.340 45.313 45.100 -0.212 0.000 0.777 327 G HN 0.429 nan 8.290 nan 0.000 0.539 328 L N -0.472 120.742 121.223 -0.015 0.000 2.093 328 L HA 0.010 4.348 4.340 -0.003 0.000 0.208 328 L C 2.683 179.581 176.870 0.047 0.000 1.085 328 L CA 0.330 55.186 54.840 0.026 0.000 0.755 328 L CB -0.313 41.742 42.059 -0.007 0.000 0.904 328 L HN 0.197 nan 8.230 nan 0.000 0.435 329 L N -0.693 120.536 121.223 0.010 0.000 2.017 329 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 329 L C 2.650 179.526 176.870 0.011 0.000 1.073 329 L CA 1.766 56.616 54.840 0.016 0.000 0.745 329 L CB -0.501 41.556 42.059 -0.004 0.000 0.894 329 L HN 0.110 nan 8.230 nan 0.000 0.432 330 S N -0.177 115.506 115.700 -0.028 0.000 2.365 330 S HA -0.241 4.227 4.470 -0.003 0.000 0.225 330 S C 2.091 176.781 174.600 0.149 0.000 1.039 330 S CA 1.277 59.474 58.200 -0.005 0.000 1.033 330 S CB -0.742 62.349 63.200 -0.182 0.000 0.887 330 S HN 0.652 nan 8.310 nan 0.000 0.447 331 A N 1.120 124.075 122.820 0.226 0.000 1.933 331 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 331 A C 2.098 179.737 177.584 0.092 0.000 1.175 331 A CA 1.183 53.319 52.037 0.165 0.000 0.628 331 A CB -0.653 18.409 19.000 0.103 0.000 0.814 331 A HN 0.483 nan 8.150 nan 0.000 0.444 332 I N -1.007 119.611 120.570 0.080 0.000 2.252 332 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 332 I C 2.678 178.828 176.117 0.055 0.000 1.102 332 I CA 1.109 62.449 61.300 0.067 0.000 1.385 332 I CB -0.362 37.681 38.000 0.072 0.000 1.064 332 I HN 0.569 nan 8.210 nan 0.000 0.414 333 C N 0.808 120.135 119.300 0.046 0.000 2.436 333 C HA -0.173 4.285 4.460 -0.003 0.000 0.277 333 C C 2.795 177.812 174.990 0.045 0.000 1.241 333 C CA 1.158 60.194 59.018 0.030 0.000 1.721 333 C CB -0.898 26.847 27.740 0.009 0.000 2.043 333 C HN 0.534 nan 8.230 nan 0.000 0.472 334 L N 1.331 122.594 121.223 0.067 0.000 1.994 334 L HA 0.205 4.543 4.340 -0.003 0.000 0.208 334 L C 1.082 178.021 176.870 0.116 0.000 1.071 334 L CA 1.873 56.765 54.840 0.087 0.000 0.745 334 L CB -0.607 41.500 42.059 0.080 0.000 0.892 334 L HN 0.361 nan 8.230 nan 0.000 0.431 335 I N 1.072 121.709 120.570 0.112 0.000 2.227 335 I HA 0.059 4.227 4.170 -0.003 0.000 0.297 335 I C -0.583 175.582 176.117 0.080 0.000 1.173 335 I CA -0.223 61.153 61.300 0.125 0.000 1.356 335 I CB -0.178 37.901 38.000 0.132 0.000 1.485 335 I HN 0.218 nan 8.210 nan 0.000 0.604 336 C N 4.089 123.430 119.300 0.069 0.000 2.344 336 C HA 0.550 5.008 4.460 -0.003 0.000 0.326 336 C C 1.597 176.607 174.990 0.034 0.000 1.201 336 C CA -0.482 58.563 59.018 0.045 0.000 1.410 336 C CB 0.251 28.014 27.740 0.038 0.000 2.070 336 C HN 0.898 nan 8.230 nan 0.000 0.445 337 G N 2.806 111.621 108.800 0.026 0.000 2.848 337 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.208 337 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.208 337 G C 0.700 175.606 174.900 0.011 0.000 1.152 337 G CA 0.509 45.618 45.100 0.015 0.000 0.789 337 G HN 0.829 nan 8.290 nan 0.000 0.531 338 D N 0.018 120.426 120.400 0.012 0.000 2.363 338 D HA 0.085 4.723 4.640 -0.003 0.000 0.214 338 D C 0.796 177.100 176.300 0.008 0.000 1.093 338 D CA -0.150 53.855 54.000 0.008 0.000 0.837 338 D CB 0.346 41.150 40.800 0.007 0.000 0.948 338 D HN -0.001 nan 8.370 nan 0.000 0.507 339 R N 1.982 122.488 120.500 0.011 0.000 2.522 339 R HA 0.048 4.386 4.340 -0.003 0.000 0.284 339 R C 0.904 177.208 176.300 0.007 0.000 1.032 339 R CA -0.054 56.053 56.100 0.011 0.000 1.049 339 R CB 0.011 30.322 30.300 0.018 0.000 0.956 339 R HN 0.350 nan 8.270 nan 0.000 0.422 340 Q N 1.652 121.455 119.800 0.005 0.000 2.392 340 Q HA 0.025 4.363 4.340 -0.003 0.000 0.262 340 Q C -0.615 175.386 176.000 0.002 0.000 1.003 340 Q CA -0.207 55.598 55.803 0.003 0.000 0.888 340 Q CB 0.651 29.391 28.738 0.002 0.000 1.260 340 Q HN 0.547 nan 8.270 nan 0.000 0.435 341 D N -0.084 120.316 120.400 -0.000 0.000 2.981 341 D HA -0.150 4.488 4.640 -0.003 0.000 0.203 341 D C -0.590 175.706 176.300 -0.006 0.000 1.049 341 D CA 0.641 54.640 54.000 -0.002 0.000 1.003 341 D CB -1.243 39.557 40.800 0.000 0.000 1.085 341 D HN 0.560 nan 8.370 nan 0.000 0.432 342 L N 1.090 122.309 121.223 -0.007 0.000 2.416 342 L HA 0.081 4.419 4.340 -0.003 0.000 0.272 342 L C 1.969 178.829 176.870 -0.017 0.000 1.161 342 L CA 0.302 55.133 54.840 -0.014 0.000 0.845 342 L CB 0.507 42.558 42.059 -0.013 0.000 1.119 342 L HN -0.059 nan 8.230 nan 0.000 0.464 343 E N 1.374 121.559 120.200 -0.025 0.000 2.112 343 E HA -0.090 4.258 4.350 -0.003 0.000 0.190 343 E C 0.051 176.636 176.600 -0.025 0.000 0.979 343 E CA 0.881 57.267 56.400 -0.024 0.000 0.814 343 E CB 0.202 29.885 29.700 -0.029 0.000 0.762 343 E HN 0.597 nan 8.360 nan 0.000 0.460 344 Q N 0.456 120.237 119.800 -0.032 0.000 2.943 344 Q HA 0.136 4.474 4.340 -0.003 0.000 0.327 344 Q C -2.111 173.873 176.000 -0.026 0.000 0.937 344 Q CA -1.371 54.414 55.803 -0.030 0.000 0.914 344 Q CB 1.269 29.984 28.738 -0.038 0.000 1.339 344 Q HN 0.102 nan 8.270 nan 0.000 0.417 345 P HA -0.196 nan 4.420 nan 0.000 0.218 345 P C 0.284 177.580 177.300 -0.007 0.000 1.148 345 P CA 1.199 64.293 63.100 -0.011 0.000 0.822 345 P CB 0.458 32.154 31.700 -0.006 0.000 0.784 346 D N 0.129 120.524 120.400 -0.008 0.000 2.117 346 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 346 D C 2.196 178.492 176.300 -0.006 0.000 0.987 346 D CA 1.029 55.026 54.000 -0.005 0.000 0.829 346 D CB -0.510 40.286 40.800 -0.006 0.000 0.961 346 D HN 0.241 nan 8.370 nan 0.000 0.460 347 R N 0.465 120.956 120.500 -0.014 0.000 2.096 347 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 347 R C 2.408 178.699 176.300 -0.015 0.000 1.127 347 R CA 0.646 56.736 56.100 -0.018 0.000 0.968 347 R CB -0.433 29.848 30.300 -0.032 0.000 0.861 347 R HN 0.127 nan 8.270 nan 0.000 0.440 348 V N 1.730 121.635 119.914 -0.015 0.000 2.307 348 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 348 V C 1.711 177.814 176.094 0.015 0.000 1.045 348 V CA 1.895 64.194 62.300 -0.002 0.000 1.024 348 V CB -0.469 31.352 31.823 -0.002 0.000 0.651 348 V HN 0.235 nan 8.190 nan 0.000 0.449 349 D N -0.258 120.149 120.400 0.012 0.000 2.123 349 D HA -0.211 4.427 4.640 -0.003 0.000 0.196 349 D C 2.185 178.496 176.300 0.018 0.000 0.992 349 D CA 1.515 55.525 54.000 0.017 0.000 0.833 349 D CB -0.259 40.549 40.800 0.013 0.000 0.954 349 D HN 0.351 nan 8.370 nan 0.000 0.455 350 M N 0.011 119.619 119.600 0.012 0.000 2.108 350 M HA -0.145 4.333 4.480 -0.003 0.000 0.261 350 M C 2.240 178.550 176.300 0.016 0.000 1.066 350 M CA 1.091 56.397 55.300 0.011 0.000 1.107 350 M CB -0.124 32.478 32.600 0.004 0.000 1.356 350 M HN 0.028 nan 8.290 nan 0.000 0.406 351 L N -0.905 120.329 121.223 0.019 0.000 2.156 351 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 351 L C 2.518 179.410 176.870 0.036 0.000 1.095 351 L CA 0.994 55.851 54.840 0.028 0.000 0.770 351 L CB -0.583 41.499 42.059 0.037 0.000 0.914 351 L HN 0.428 nan 8.230 nan 0.000 0.439 352 Q N 0.080 119.904 119.800 0.040 0.000 2.083 352 Q HA -0.188 4.150 4.340 -0.003 0.000 0.198 352 Q C 1.987 178.016 176.000 0.047 0.000 0.969 352 Q CA 1.046 56.877 55.803 0.048 0.000 0.838 352 Q CB 0.208 28.975 28.738 0.049 0.000 0.900 352 Q HN 0.414 nan 8.270 nan 0.000 0.436 353 E N 0.118 120.342 120.200 0.040 0.000 2.068 353 E HA -0.218 4.130 4.350 -0.003 0.000 0.207 353 E C -0.573 176.049 176.600 0.037 0.000 1.032 353 E CA 1.904 58.328 56.400 0.039 0.000 0.839 353 E CB -1.329 28.388 29.700 0.029 0.000 0.758 353 E HN 0.485 nan 8.360 nan 0.000 0.457 354 P HA -0.087 nan 4.420 nan 0.000 0.218 354 P C 1.628 178.941 177.300 0.021 0.000 1.149 354 P CA 0.910 64.021 63.100 0.019 0.000 0.817 354 P CB -0.113 31.594 31.700 0.012 0.000 0.785 355 L N -1.565 119.677 121.223 0.032 0.000 2.093 355 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 355 L C 2.446 179.356 176.870 0.066 0.000 1.085 355 L CA 1.162 56.026 54.840 0.040 0.000 0.755 355 L CB -0.886 41.201 42.059 0.046 0.000 0.904 355 L HN -0.055 nan 8.230 nan 0.000 0.435 356 L N -0.467 120.810 121.223 0.089 0.000 2.056 356 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 356 L C 2.647 179.552 176.870 0.058 0.000 1.078 356 L CA 1.086 56.018 54.840 0.154 0.000 0.749 356 L CB -0.336 41.829 42.059 0.177 0.000 0.901 356 L HN 0.250 nan 8.230 nan 0.000 0.433 357 E N 0.447 120.653 120.200 0.010 0.000 2.072 357 E HA -0.191 4.157 4.350 -0.003 0.000 0.191 357 E C 2.096 178.652 176.600 -0.073 0.000 0.985 357 E CA 1.446 57.813 56.400 -0.053 0.000 0.801 357 E CB -0.088 29.599 29.700 -0.021 0.000 0.750 357 E HN 0.356 nan 8.360 nan 0.000 0.452 358 A N 0.608 123.413 122.820 -0.024 0.000 1.865 358 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 358 A C 2.239 179.822 177.584 -0.001 0.000 1.191 358 A CA 1.732 53.763 52.037 -0.010 0.000 0.623 358 A CB -1.008 17.987 19.000 -0.008 0.000 0.826 358 A HN 0.395 nan 8.150 nan 0.000 0.444 359 L N 0.026 121.252 121.223 0.006 0.000 2.017 359 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 359 L C 2.388 179.182 176.870 -0.126 0.000 1.073 359 L CA 2.746 57.618 54.840 0.053 0.000 0.745 359 L CB -0.610 41.567 42.059 0.198 0.000 0.894 359 L HN 0.519 nan 8.230 nan 0.000 0.432 360 K N -1.077 118.989 120.400 -0.557 0.000 2.044 360 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 360 K C 1.868 178.222 176.600 -0.411 0.000 1.049 360 K CA 2.257 57.910 56.287 -1.057 0.000 0.927 360 K CB -0.258 31.538 32.500 -1.175 0.000 0.713 360 K HN 0.276 nan 8.250 nan 0.000 0.443 361 V N 0.451 120.236 119.914 -0.214 0.000 2.307 361 V HA -0.236 3.882 4.120 -0.003 0.000 0.245 361 V C 2.112 178.189 176.094 -0.030 0.000 1.045 361 V CA 1.917 64.160 62.300 -0.095 0.000 1.024 361 V CB -0.625 31.172 31.823 -0.044 0.000 0.651 361 V HN 0.391 nan 8.190 nan 0.000 0.449 362 Y N 0.438 120.682 120.300 -0.093 0.000 2.145 362 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 362 Y C 2.424 178.302 175.900 -0.036 0.000 1.145 362 Y CA 2.065 60.136 58.100 -0.048 0.000 1.148 362 Y CB -0.127 38.318 38.460 -0.026 0.000 0.981 362 Y HN 0.035 nan 8.280 nan 0.000 0.507 363 V N 0.907 120.842 119.914 0.036 0.000 2.343 363 V HA -0.304 3.814 4.120 -0.003 0.000 0.247 363 V C 2.510 178.561 176.094 -0.072 0.000 1.051 363 V CA 2.248 64.548 62.300 0.000 0.000 1.036 363 V CB -0.711 31.182 31.823 0.118 0.000 0.654 363 V HN 0.368 nan 8.190 nan 0.000 0.451 364 R N 0.357 120.808 120.500 -0.081 0.000 2.073 364 R HA -0.221 4.117 4.340 -0.003 0.000 0.234 364 R C 2.449 178.688 176.300 -0.102 0.000 1.134 364 R CA 2.172 58.224 56.100 -0.079 0.000 0.952 364 R CB -0.262 29.986 30.300 -0.086 0.000 0.850 364 R HN 0.447 nan 8.270 nan 0.000 0.433 365 K N 0.056 120.375 120.400 -0.135 0.000 2.148 365 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 365 K C 2.219 178.702 176.600 -0.195 0.000 1.050 365 K CA 1.005 57.203 56.287 -0.148 0.000 0.942 365 K CB 0.063 32.479 32.500 -0.141 0.000 0.724 365 K HN 0.136 nan 8.250 nan 0.000 0.446 366 R N 0.037 120.363 120.500 -0.291 0.000 2.073 366 R HA 0.026 4.364 4.340 -0.003 0.000 0.229 366 R C 0.227 176.439 176.300 -0.147 0.000 1.120 366 R CA 0.990 56.919 56.100 -0.284 0.000 0.967 366 R CB 0.268 30.323 30.300 -0.409 0.000 0.862 366 R HN 0.056 nan 8.270 nan 0.000 0.436 367 R N 0.305 120.740 120.500 -0.109 0.000 2.734 367 R HA 0.201 4.539 4.340 -0.003 0.000 0.268 367 R C -2.309 173.959 176.300 -0.054 0.000 1.785 367 R CA -1.327 54.734 56.100 -0.064 0.000 1.461 367 R CB 1.508 31.784 30.300 -0.040 0.000 1.308 367 R HN 0.080 nan 8.270 nan 0.000 0.586 368 P HA -0.132 nan 4.420 nan 0.000 0.226 368 P C 1.100 178.374 177.300 -0.045 0.000 1.153 368 P CA 1.083 64.153 63.100 -0.050 0.000 0.777 368 P CB 0.343 32.014 31.700 -0.048 0.000 0.794 369 S N -0.777 114.899 115.700 -0.040 0.000 2.522 369 S HA 0.022 4.490 4.470 -0.003 0.000 0.227 369 S C 1.168 175.741 174.600 -0.044 0.000 0.986 369 S CA 0.060 58.237 58.200 -0.038 0.000 0.929 369 S CB -0.518 62.664 63.200 -0.030 0.000 0.769 369 S HN 0.117 nan 8.310 nan 0.000 0.529 370 R N 1.392 121.868 120.500 -0.041 0.000 2.564 370 R HA 0.358 4.696 4.340 -0.003 0.000 0.282 370 R C -2.509 173.766 176.300 -0.041 0.000 1.573 370 R CA -1.585 54.493 56.100 -0.037 0.000 1.588 370 R CB 0.945 31.239 30.300 -0.010 0.000 1.154 370 R HN 0.218 nan 8.270 nan 0.000 0.606 371 P HA -0.092 nan 4.420 nan 0.000 0.226 371 P C 0.400 177.672 177.300 -0.045 0.000 1.153 371 P CA 0.869 63.901 63.100 -0.112 0.000 0.777 371 P CB 0.336 31.911 31.700 -0.208 0.000 0.794 372 H N -1.948 117.152 119.070 0.049 0.000 2.539 372 H HA 0.243 4.798 4.556 -0.003 0.000 0.269 372 H C 1.715 177.075 175.328 0.053 0.000 0.980 372 H CA 0.277 56.354 56.048 0.048 0.000 1.152 372 H CB -0.162 29.613 29.762 0.021 0.000 1.407 372 H HN 0.077 nan 8.280 nan 0.000 0.564 373 M N -0.551 119.147 119.600 0.163 0.000 2.159 373 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 373 M C 2.110 178.513 176.300 0.171 0.000 1.063 373 M CA 0.970 56.348 55.300 0.130 0.000 1.110 373 M CB -1.104 31.553 32.600 0.095 0.000 1.374 373 M HN 0.250 nan 8.290 nan 0.000 0.411 374 F N 2.617 122.601 119.950 0.056 0.000 2.026 374 F HA -0.168 4.357 4.527 -0.003 0.000 0.296 374 F C -0.594 175.235 175.800 0.049 0.000 1.133 374 F CA 1.767 59.799 58.000 0.053 0.000 1.188 374 F CB -1.429 37.602 39.000 0.053 0.000 0.968 374 F HN 0.092 nan 8.300 nan 0.000 0.476 375 P HA -0.180 nan 4.420 nan 0.000 0.218 375 P C 0.942 178.138 177.300 -0.173 0.000 1.149 375 P CA 1.826 64.734 63.100 -0.319 0.000 0.817 375 P CB -0.230 31.377 31.700 -0.155 0.000 0.785 376 K N -0.835 119.526 120.400 -0.066 0.000 2.097 376 K HA -0.052 4.266 4.320 -0.003 0.000 0.206 376 K C 2.403 178.977 176.600 -0.044 0.000 1.049 376 K CA 1.349 57.612 56.287 -0.040 0.000 0.933 376 K CB -0.378 32.124 32.500 0.003 0.000 0.717 376 K HN 0.147 nan 8.250 nan 0.000 0.442 377 M N 0.540 120.121 119.600 -0.031 0.000 2.099 377 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 377 M C 2.132 178.408 176.300 -0.040 0.000 1.067 377 M CA 1.426 56.719 55.300 -0.011 0.000 1.124 377 M CB -0.185 32.447 32.600 0.053 0.000 1.353 377 M HN 0.152 nan 8.290 nan 0.000 0.410 378 L N -0.253 120.892 121.223 -0.130 0.000 2.042 378 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 378 L C 2.415 179.234 176.870 -0.085 0.000 1.076 378 L CA 1.365 56.117 54.840 -0.147 0.000 0.749 378 L CB -0.433 41.437 42.059 -0.315 0.000 0.893 378 L HN 0.431 nan 8.230 nan 0.000 0.432 379 M N -1.089 118.461 119.600 -0.083 0.000 2.557 379 M HA -0.118 4.360 4.480 -0.003 0.000 0.259 379 M C 1.858 178.163 176.300 0.009 0.000 1.086 379 M CA 0.852 56.125 55.300 -0.046 0.000 1.096 379 M CB -0.137 32.430 32.600 -0.056 0.000 1.424 379 M HN 0.065 nan 8.290 nan 0.000 0.488 380 K N 0.915 121.337 120.400 0.037 0.000 2.209 380 K HA -0.006 4.312 4.320 -0.003 0.000 0.204 380 K C 1.644 178.341 176.600 0.161 0.000 1.048 380 K CA 1.152 57.532 56.287 0.156 0.000 0.940 380 K CB -0.513 32.080 32.500 0.155 0.000 0.729 380 K HN 0.450 nan 8.250 nan 0.000 0.451 381 I N 1.099 121.704 120.570 0.058 0.000 2.264 381 I HA -0.275 3.893 4.170 -0.003 0.000 0.248 381 I C 1.904 178.013 176.117 -0.014 0.000 1.111 381 I CA 1.306 62.611 61.300 0.007 0.000 1.382 381 I CB -0.691 37.305 38.000 -0.007 0.000 1.060 381 I HN 0.126 nan 8.210 nan 0.000 0.418 382 T N 0.122 114.676 114.554 -0.001 0.000 2.746 382 T HA -0.163 4.185 4.350 -0.003 0.000 0.267 382 T C 1.500 176.192 174.700 -0.012 0.000 1.039 382 T CA 1.509 63.603 62.100 -0.011 0.000 1.142 382 T CB -0.301 68.562 68.868 -0.008 0.000 0.866 382 T HN 0.329 nan 8.240 nan 0.000 0.444 383 D N 1.301 121.722 120.400 0.035 0.000 2.117 383 D HA -0.023 4.615 4.640 -0.003 0.000 0.197 383 D C 2.185 178.397 176.300 -0.147 0.000 0.987 383 D CA 0.720 54.748 54.000 0.047 0.000 0.829 383 D CB -0.468 40.511 40.800 0.299 0.000 0.961 383 D HN 0.311 nan 8.370 nan 0.000 0.460 384 L N 0.207 121.276 121.223 -0.256 0.000 2.042 384 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 384 L C 2.595 179.327 176.870 -0.231 0.000 1.076 384 L CA 1.008 55.607 54.840 -0.403 0.000 0.749 384 L CB -0.276 41.590 42.059 -0.322 0.000 0.893 384 L HN -0.055 nan 8.230 nan 0.000 0.432 385 R N -0.036 120.383 120.500 -0.136 0.000 2.096 385 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 385 R C 2.432 178.682 176.300 -0.083 0.000 1.127 385 R CA 1.559 57.604 56.100 -0.091 0.000 0.968 385 R CB -0.366 29.900 30.300 -0.057 0.000 0.861 385 R HN 0.219 nan 8.270 nan 0.000 0.440 386 S N -0.095 115.556 115.700 -0.081 0.000 2.382 386 S HA -0.090 4.378 4.470 -0.003 0.000 0.228 386 S C 1.817 176.368 174.600 -0.082 0.000 1.027 386 S CA 1.428 59.589 58.200 -0.064 0.000 0.991 386 S CB -0.206 62.967 63.200 -0.045 0.000 0.823 386 S HN 0.279 nan 8.310 nan 0.000 0.469 387 I N 1.683 122.177 120.570 -0.127 0.000 2.277 387 I HA -0.125 4.043 4.170 -0.003 0.000 0.243 387 I C 2.724 178.765 176.117 -0.126 0.000 1.094 387 I CA 1.247 62.459 61.300 -0.145 0.000 1.393 387 I CB -0.556 37.307 38.000 -0.229 0.000 1.078 387 I HN 0.353 nan 8.210 nan 0.000 0.417 388 S N 1.637 117.259 115.700 -0.131 0.000 2.382 388 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 388 S C 2.239 176.804 174.600 -0.059 0.000 1.027 388 S CA 0.917 59.062 58.200 -0.093 0.000 0.991 388 S CB -0.568 62.577 63.200 -0.093 0.000 0.823 388 S HN 0.383 nan 8.310 nan 0.000 0.469 389 A N 2.279 125.066 122.820 -0.056 0.000 1.902 389 A HA -0.069 4.250 4.320 -0.003 0.000 0.217 389 A C 2.276 179.841 177.584 -0.032 0.000 1.181 389 A CA 1.632 53.647 52.037 -0.037 0.000 0.623 389 A CB -0.568 18.411 19.000 -0.035 0.000 0.818 389 A HN 0.645 nan 8.150 nan 0.000 0.443 390 K N -0.893 119.483 120.400 -0.040 0.000 2.031 390 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 390 K C 2.189 178.771 176.600 -0.030 0.000 1.049 390 K CA 0.989 57.255 56.287 -0.035 0.000 0.939 390 K CB -0.445 32.029 32.500 -0.042 0.000 0.717 390 K HN 0.436 nan 8.250 nan 0.000 0.438 391 G N 1.349 110.127 108.800 -0.037 0.000 2.418 391 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.217 391 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.217 391 G C 1.646 176.552 174.900 0.009 0.000 1.158 391 G CA 0.949 46.039 45.100 -0.017 0.000 0.771 391 G HN 0.345 nan 8.290 nan 0.000 0.545 392 A N 1.441 124.262 122.820 0.002 0.000 1.972 392 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 392 A C 2.164 179.758 177.584 0.017 0.000 1.169 392 A CA 1.931 53.977 52.037 0.014 0.000 0.635 392 A CB -0.367 18.636 19.000 0.005 0.000 0.810 392 A HN 0.647 nan 8.150 nan 0.000 0.446 393 E N -0.168 120.036 120.200 0.006 0.000 2.479 393 E HA 0.004 4.352 4.350 -0.003 0.000 0.193 393 E C 0.947 177.550 176.600 0.005 0.000 1.049 393 E CA -0.400 56.003 56.400 0.005 0.000 0.870 393 E CB -0.295 29.404 29.700 -0.002 0.000 0.944 393 E HN 0.564 nan 8.360 nan 0.000 0.492 394 R N 1.473 121.977 120.500 0.007 0.000 2.489 394 R HA 0.110 4.448 4.340 -0.003 0.000 0.287 394 R C -0.706 175.599 176.300 0.009 0.000 1.053 394 R CA -0.310 55.790 56.100 -0.000 0.000 1.036 394 R CB 0.898 31.195 30.300 -0.005 0.000 0.966 394 R HN -0.057 nan 8.270 nan 0.000 0.432 395 V N 7.815 127.726 119.914 -0.006 0.000 2.427 395 V HA 0.169 4.287 4.120 -0.003 0.000 0.268 395 V C 0.693 176.776 176.094 -0.019 0.000 1.046 395 V CA -0.223 62.077 62.300 -0.001 0.000 0.970 395 V CB -0.079 31.739 31.823 -0.008 0.000 1.001 395 V HN 0.723 nan 8.190 nan 0.000 0.476 396 I N 2.164 122.746 120.570 0.020 0.000 2.793 396 I HA 0.749 4.917 4.170 -0.003 0.000 0.313 396 I C 0.061 176.203 176.117 0.042 0.000 0.998 396 I CA -0.352 60.953 61.300 0.008 0.000 1.140 396 I CB 2.116 40.224 38.000 0.178 0.000 1.327 396 I HN 0.473 nan 8.210 nan 0.000 0.491 397 T N 4.733 119.294 114.554 0.011 0.000 2.823 397 T HA 0.717 5.065 4.350 -0.003 0.000 0.279 397 T C -0.780 174.117 174.700 0.327 0.000 0.998 397 T CA -0.485 61.669 62.100 0.089 0.000 0.994 397 T CB 0.563 69.420 68.868 -0.019 0.000 0.960 397 T HN 0.553 nan 8.240 nan 0.000 0.448 398 L N 3.229 124.600 121.223 0.247 0.000 2.359 398 L HA 0.583 4.921 4.340 -0.003 0.000 0.256 398 L C -0.113 176.848 176.870 0.150 0.000 1.026 398 L CA -1.382 53.606 54.840 0.247 0.000 0.828 398 L CB 2.319 44.488 42.059 0.183 0.000 1.406 398 L HN 0.513 nan 8.230 nan 0.000 0.413 399 K N 1.154 121.624 120.400 0.117 0.000 2.326 399 K HA 0.235 4.553 4.320 -0.003 0.000 0.275 399 K C -0.375 176.259 176.600 0.056 0.000 1.018 399 K CA -0.415 55.917 56.287 0.075 0.000 0.962 399 K CB 0.751 33.283 32.500 0.054 0.000 0.953 399 K HN 0.329 nan 8.250 nan 0.000 0.475 400 M N 3.332 122.959 119.600 0.045 0.000 2.264 400 M HA 0.078 4.556 4.480 -0.003 0.000 0.340 400 M C -0.187 176.128 176.300 0.026 0.000 1.420 400 M CA 0.649 55.969 55.300 0.035 0.000 1.254 400 M CB -0.176 32.443 32.600 0.031 0.000 1.575 400 M HN 0.714 nan 8.290 nan 0.000 0.452 401 E N 0.000 120.214 120.200 0.023 0.000 2.725 401 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 401 E CA 0.000 56.410 56.400 0.017 0.000 0.976 401 E CB 0.000 nan 29.700 nan 0.000 0.812 401 E HN 0.000 nan 8.360 nan 0.000 0.440