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 1fsj_1_C DATA FIRST_RESID 203 DATA SEQUENCE SKRNKPGKAT GKGKPVGDKW LDDAGKDSGA PIPDRIADKL RDKEFKSFDD DATA SEQUENCE FRKAVWEEVS KDPELSKNLN PSNKSSVSKG YSPFTPKNQQ VGGRKVYELH DATA SEQUENCE HDKPISQGGE VYDMDNIRVT TPKRHIDIHR GK 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 203 S HA 0.000 nan 4.470 nan 0.000 0.327 203 S C 0.000 174.589 174.600 -0.018 0.000 1.055 203 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 203 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 204 K N 4.195 124.574 120.400 -0.036 0.000 2.459 204 K HA 0.083 4.401 4.320 -0.004 0.000 0.193 204 K C 1.771 178.358 176.600 -0.023 0.000 1.030 204 K CA -0.159 56.121 56.287 -0.012 0.000 1.026 204 K CB 0.080 32.570 32.500 -0.018 0.000 0.809 204 K HN 0.517 nan 8.250 nan 0.000 0.504 205 R N 2.679 123.135 120.500 -0.073 0.000 2.083 205 R HA -0.150 4.188 4.340 -0.004 0.000 0.237 205 R C 1.495 177.824 176.300 0.048 0.000 1.137 205 R CA 2.157 58.197 56.100 -0.099 0.000 0.951 205 R CB -0.284 29.945 30.300 -0.118 0.000 0.851 205 R HN 0.626 nan 8.270 nan 0.000 0.434 206 N N -0.127 118.620 118.700 0.078 0.000 2.313 206 N HA 0.014 4.752 4.740 -0.004 0.000 0.207 206 N C -0.682 174.918 175.510 0.149 0.000 1.141 206 N CA -0.361 52.769 53.050 0.134 0.000 0.830 206 N CB 0.405 38.955 38.487 0.104 0.000 1.008 206 N HN -0.088 nan 8.380 nan 0.000 0.481 207 K N 1.339 121.833 120.400 0.157 0.000 2.118 207 K HA 0.410 4.728 4.320 -0.004 0.000 0.254 207 K C -2.571 174.181 176.600 0.252 0.000 0.961 207 K CA -2.119 54.264 56.287 0.159 0.000 0.876 207 K CB 1.085 33.653 32.500 0.112 0.000 1.077 207 K HN -0.052 nan 8.250 nan 0.000 0.440 208 P HA 0.152 nan 4.420 nan 0.000 0.268 208 P C -0.224 177.141 177.300 0.108 0.000 1.208 208 P CA 0.040 63.221 63.100 0.135 0.000 0.777 208 P CB 0.589 32.318 31.700 0.049 0.000 0.875 209 G N 0.593 109.298 108.800 -0.159 0.000 2.550 209 G HA2 0.454 4.412 3.960 -0.004 0.000 0.293 209 G HA3 0.454 4.412 3.960 -0.004 0.000 0.293 209 G C -1.794 172.808 174.900 -0.496 0.000 1.402 209 G CA -0.794 44.154 45.100 -0.254 0.000 0.784 209 G HN 0.303 nan 8.290 nan 0.000 0.482 210 K N -0.006 120.237 120.400 -0.261 0.000 2.164 210 K HA 0.680 4.997 4.320 -0.004 0.000 0.258 210 K C 0.011 176.589 176.600 -0.037 0.000 0.951 210 K CA -0.492 55.712 56.287 -0.139 0.000 0.844 210 K CB 2.333 34.793 32.500 -0.066 0.000 1.099 210 K HN 0.686 nan 8.250 nan 0.000 0.435 211 A N 1.840 124.739 122.820 0.133 0.000 2.401 211 A HA 0.381 4.699 4.320 -0.004 0.000 0.259 211 A C 0.205 177.860 177.584 0.118 0.000 1.103 211 A CA -0.092 52.046 52.037 0.169 0.000 0.789 211 A CB 0.132 19.347 19.000 0.359 0.000 1.035 211 A HN 0.782 nan 8.150 nan 0.000 0.491 212 T N -0.967 113.637 114.554 0.083 0.000 2.887 212 T HA 0.889 5.237 4.350 -0.004 0.000 0.292 212 T C 0.111 174.840 174.700 0.048 0.000 1.087 212 T CA -0.065 62.070 62.100 0.059 0.000 1.009 212 T CB 1.384 70.278 68.868 0.044 0.000 1.203 212 T HN 2.619 nan 8.240 nan 0.000 0.518 213 G N 0.547 109.367 108.800 0.035 0.000 2.541 213 G HA2 0.058 4.016 3.960 -0.004 0.000 0.686 213 G HA3 0.058 4.016 3.960 -0.004 0.000 0.686 213 G C -0.143 174.769 174.900 0.019 0.000 1.286 213 G CA -0.126 44.989 45.100 0.025 0.000 0.894 213 G HN 0.754 nan 8.290 nan 0.000 0.575 214 K N 0.248 120.653 120.400 0.008 0.000 2.350 214 K HA 0.379 4.697 4.320 -0.004 0.000 0.196 214 K C 1.640 178.231 176.600 -0.015 0.000 1.084 214 K CA 1.294 57.579 56.287 -0.003 0.000 0.967 214 K CB 0.348 32.845 32.500 -0.005 0.000 0.950 214 K HN 2.266 nan 8.250 nan 0.000 0.512 215 G N 2.461 111.253 108.800 -0.012 0.000 2.697 215 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.240 215 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.240 215 G C -0.726 174.156 174.900 -0.031 0.000 1.346 215 G CA -0.352 44.732 45.100 -0.028 0.000 0.887 215 G HN 0.079 nan 8.290 nan 0.000 0.569 216 K N 0.186 120.558 120.400 -0.046 0.000 2.477 216 K HA 0.572 4.890 4.320 -0.004 0.000 0.255 216 K C -2.801 173.763 176.600 -0.061 0.000 0.952 216 K CA -1.771 54.495 56.287 -0.036 0.000 0.826 216 K CB 2.192 34.687 32.500 -0.009 0.000 1.331 216 K HN 0.281 nan 8.250 nan 0.000 0.437 217 P HA 0.095 nan 4.420 nan 0.000 0.271 217 P C -0.499 176.773 177.300 -0.047 0.000 1.220 217 P CA -0.402 62.664 63.100 -0.055 0.000 0.768 217 P CB 0.682 32.363 31.700 -0.032 0.000 0.848 218 V N 0.979 120.846 119.914 -0.078 0.000 3.126 218 V HA 0.975 5.093 4.120 -0.004 0.000 0.314 218 V C 0.069 176.155 176.094 -0.014 0.000 1.138 218 V CA -0.818 61.464 62.300 -0.031 0.000 1.034 218 V CB 1.799 33.579 31.823 -0.073 0.000 1.075 218 V HN 0.588 nan 8.190 nan 0.000 0.442 219 G N 0.527 109.365 108.800 0.064 0.000 2.705 219 G HA2 0.497 4.455 3.960 -0.004 0.000 0.299 219 G HA3 0.497 4.455 3.960 -0.004 0.000 0.299 219 G C 0.006 174.989 174.900 0.137 0.000 1.315 219 G CA 0.148 45.289 45.100 0.069 0.000 1.045 219 G HN 1.038 nan 8.290 nan 0.000 0.517 220 D N -1.156 119.318 120.400 0.123 0.000 2.312 220 D HA -0.027 4.611 4.640 -0.004 0.000 0.211 220 D C 1.134 177.567 176.300 0.221 0.000 0.964 220 D CA 0.723 54.825 54.000 0.169 0.000 0.877 220 D CB 0.308 41.170 40.800 0.103 0.000 0.924 220 D HN 0.094 nan 8.370 nan 0.000 0.515 221 K N 0.935 121.440 120.400 0.173 0.000 2.675 221 K HA 0.068 4.386 4.320 -0.004 0.000 0.213 221 K C 0.895 177.572 176.600 0.128 0.000 1.074 221 K CA -0.398 55.960 56.287 0.117 0.000 1.172 221 K CB -0.427 32.115 32.500 0.070 0.000 0.927 221 K HN 0.485 nan 8.250 nan 0.000 0.471 222 W N -0.042 121.260 121.300 0.003 0.000 2.350 222 W HA -0.181 4.477 4.660 -0.003 0.000 0.289 222 W C 0.747 177.265 176.519 -0.002 0.000 1.215 222 W CA 0.446 57.789 57.345 -0.004 0.000 1.236 222 W CB -1.091 28.358 29.460 -0.019 0.000 1.130 222 W HN 0.004 nan 8.180 nan 0.000 0.541 223 L N 1.192 121.990 121.223 -0.708 0.000 2.465 223 L HA -0.116 4.222 4.340 -0.004 0.000 0.224 223 L C 1.944 178.682 176.870 -0.220 0.000 1.145 223 L CA 0.966 55.376 54.840 -0.717 0.000 0.834 223 L CB -0.724 40.772 42.059 -0.938 0.000 0.944 223 L HN -0.190 nan 8.230 nan 0.000 0.451 224 D N 0.137 120.474 120.400 -0.104 0.000 2.218 224 D HA -0.165 4.473 4.640 -0.004 0.000 0.204 224 D C 1.463 177.767 176.300 0.007 0.000 0.976 224 D CA 0.997 54.988 54.000 -0.015 0.000 0.853 224 D CB -0.052 40.753 40.800 0.007 0.000 0.939 224 D HN 0.253 nan 8.370 nan 0.000 0.481 225 D N -0.090 120.315 120.400 0.007 0.000 2.347 225 D HA 0.035 4.672 4.640 -0.004 0.000 0.215 225 D C 1.834 178.155 176.300 0.035 0.000 0.976 225 D CA 0.308 54.328 54.000 0.034 0.000 0.884 225 D CB -0.069 40.771 40.800 0.066 0.000 0.915 225 D HN 0.116 nan 8.370 nan 0.000 0.526 226 A N 0.371 123.209 122.820 0.030 0.000 2.067 226 A HA 0.048 4.366 4.320 -0.004 0.000 0.219 226 A C 2.153 179.781 177.584 0.072 0.000 1.158 226 A CA 1.492 53.576 52.037 0.078 0.000 0.661 226 A CB -0.428 18.683 19.000 0.185 0.000 0.801 226 A HN 0.272 nan 8.150 nan 0.000 0.452 227 G N -0.824 108.007 108.800 0.052 0.000 3.088 227 G HA2 0.242 4.200 3.960 -0.004 0.000 0.217 227 G HA3 0.242 4.200 3.960 -0.004 0.000 0.217 227 G C 0.548 175.457 174.900 0.016 0.000 1.159 227 G CA -0.238 44.878 45.100 0.027 0.000 0.760 227 G HN 0.459 nan 8.290 nan 0.000 0.550 228 K N 0.637 121.049 120.400 0.020 0.000 2.139 228 K HA 0.260 4.578 4.320 -0.004 0.000 0.243 228 K C 0.810 177.415 176.600 0.010 0.000 0.983 228 K CA -0.216 56.080 56.287 0.015 0.000 0.890 228 K CB 1.339 33.852 32.500 0.022 0.000 1.090 228 K HN 0.002 nan 8.250 nan 0.000 0.445 229 D N 0.539 120.942 120.400 0.006 0.000 2.248 229 D HA -0.302 4.336 4.640 -0.004 0.000 0.189 229 D C 1.303 177.601 176.300 -0.004 0.000 1.011 229 D CA 2.424 56.423 54.000 -0.003 0.000 0.868 229 D CB -0.633 40.168 40.800 0.003 0.000 0.931 229 D HN 0.450 nan 8.370 nan 0.000 0.449 230 S N -1.225 114.485 115.700 0.017 0.000 2.575 230 S HA 0.442 4.910 4.470 -0.004 0.000 0.215 230 S C 1.249 175.878 174.600 0.049 0.000 0.966 230 S CA 0.175 58.396 58.200 0.035 0.000 0.911 230 S CB -0.305 62.925 63.200 0.049 0.000 0.780 230 S HN 0.859 nan 8.310 nan 0.000 0.514 231 G N 1.017 109.839 108.800 0.036 0.000 2.750 231 G HA2 0.222 4.180 3.960 -0.004 0.000 0.228 231 G HA3 0.222 4.180 3.960 -0.004 0.000 0.228 231 G C -0.163 174.783 174.900 0.076 0.000 1.367 231 G CA -0.562 44.570 45.100 0.053 0.000 0.871 231 G HN 1.388 nan 8.290 nan 0.000 0.560 232 A N 1.156 124.033 122.820 0.096 0.000 2.312 232 A HA 0.921 5.239 4.320 -0.004 0.000 0.328 232 A C -1.485 176.203 177.584 0.173 0.000 1.158 232 A CA -0.735 51.390 52.037 0.147 0.000 0.821 232 A CB 1.373 20.475 19.000 0.170 0.000 1.170 232 A HN 0.847 nan 8.150 nan 0.000 0.490 233 P HA 0.209 nan 4.420 nan 0.000 0.274 233 P C -0.461 176.911 177.300 0.119 0.000 1.246 233 P CA -0.289 62.876 63.100 0.109 0.000 0.795 233 P CB 0.586 32.324 31.700 0.064 0.000 1.006 234 I N 2.100 122.694 120.570 0.041 0.000 2.533 234 I HA 0.111 4.278 4.170 -0.004 0.000 0.284 234 I C -1.946 174.084 176.117 -0.146 0.000 1.109 234 I CA -2.208 59.064 61.300 -0.046 0.000 1.412 234 I CB -0.508 37.477 38.000 -0.025 0.000 1.396 234 I HN 0.154 nan 8.210 nan 0.000 0.543 235 P HA 0.031 nan 4.420 nan 0.000 0.268 235 P C 0.336 177.499 177.300 -0.228 0.000 1.205 235 P CA -0.104 62.775 63.100 -0.369 0.000 0.771 235 P CB 0.522 31.831 31.700 -0.651 0.000 0.858 236 D N 3.260 123.561 120.400 -0.165 0.000 2.149 236 D HA -0.203 4.435 4.640 -0.004 0.000 0.198 236 D C 1.418 177.650 176.300 -0.113 0.000 0.990 236 D CA 1.603 55.538 54.000 -0.109 0.000 0.839 236 D CB -0.573 40.179 40.800 -0.080 0.000 0.948 236 D HN 0.304 nan 8.370 nan 0.000 0.460 237 R N -0.242 120.170 120.500 -0.146 0.000 2.120 237 R HA -0.022 4.316 4.340 -0.004 0.000 0.234 237 R C 2.221 178.443 176.300 -0.131 0.000 1.123 237 R CA 0.776 56.799 56.100 -0.129 0.000 0.975 237 R CB -0.147 30.068 30.300 -0.143 0.000 0.866 237 R HN 0.273 nan 8.270 nan 0.000 0.446 238 I N 0.408 120.869 120.570 -0.182 0.000 2.286 238 I HA -0.144 4.024 4.170 -0.004 0.000 0.245 238 I C 2.491 178.543 176.117 -0.107 0.000 1.104 238 I CA 1.055 62.250 61.300 -0.176 0.000 1.397 238 I CB -1.321 36.518 38.000 -0.268 0.000 1.072 238 I HN 0.098 nan 8.210 nan 0.000 0.417 239 A N 0.643 123.412 122.820 -0.085 0.000 1.972 239 A HA -0.215 4.102 4.320 -0.004 0.000 0.219 239 A C 1.948 179.530 177.584 -0.003 0.000 1.169 239 A CA 1.824 53.850 52.037 -0.018 0.000 0.635 239 A CB -0.549 18.443 19.000 -0.014 0.000 0.810 239 A HN 0.350 nan 8.150 nan 0.000 0.446 240 D N -0.091 120.291 120.400 -0.029 0.000 2.144 240 D HA -0.100 4.538 4.640 -0.004 0.000 0.199 240 D C 1.751 178.048 176.300 -0.005 0.000 0.984 240 D CA 0.989 54.979 54.000 -0.017 0.000 0.834 240 D CB -0.116 40.665 40.800 -0.032 0.000 0.955 240 D HN 0.282 nan 8.370 nan 0.000 0.465 241 K N 0.211 120.602 120.400 -0.016 0.000 2.217 241 K HA 0.051 4.369 4.320 -0.004 0.000 0.202 241 K C 2.058 178.686 176.600 0.047 0.000 1.051 241 K CA 0.333 56.618 56.287 -0.003 0.000 0.952 241 K CB 0.121 32.603 32.500 -0.029 0.000 0.736 241 K HN 0.283 nan 8.250 nan 0.000 0.453 242 L N -0.093 121.179 121.223 0.082 0.000 2.556 242 L HA 0.178 4.516 4.340 -0.004 0.000 0.226 242 L C 1.146 178.160 176.870 0.240 0.000 1.089 242 L CA -0.327 54.648 54.840 0.224 0.000 0.864 242 L CB 0.062 42.257 42.059 0.227 0.000 1.067 242 L HN 0.014 nan 8.230 nan 0.000 0.477 243 R N 1.766 122.346 120.500 0.134 0.000 2.537 243 R HA -0.123 4.215 4.340 -0.004 0.000 0.281 243 R C -0.016 176.331 176.300 0.078 0.000 0.988 243 R CA 0.749 56.912 56.100 0.105 0.000 1.077 243 R CB 0.101 30.434 30.300 0.055 0.000 0.932 243 R HN 0.213 nan 8.270 nan 0.000 0.409 244 D N 1.096 121.539 120.400 0.072 0.000 2.946 244 D HA -0.178 4.460 4.640 -0.004 0.000 0.202 244 D C -0.774 175.512 176.300 -0.024 0.000 1.068 244 D CA 1.379 55.391 54.000 0.021 0.000 1.011 244 D CB -0.458 40.343 40.800 0.002 0.000 1.105 244 D HN 0.619 nan 8.370 nan 0.000 0.425 245 K N 0.865 121.255 120.400 -0.017 0.000 2.185 245 K HA 0.336 4.654 4.320 -0.004 0.000 0.271 245 K C 0.457 176.812 176.600 -0.409 0.000 1.013 245 K CA -0.242 55.916 56.287 -0.216 0.000 0.943 245 K CB 1.414 33.753 32.500 -0.269 0.000 0.998 245 K HN 0.090 nan 8.250 nan 0.000 0.468 246 E N 2.269 122.166 120.200 -0.505 0.000 2.216 246 E HA 0.242 4.590 4.350 -0.004 0.000 0.279 246 E C -1.291 174.863 176.600 -0.744 0.000 0.997 246 E CA -0.500 55.625 56.400 -0.458 0.000 0.817 246 E CB 0.606 30.148 29.700 -0.263 0.000 1.096 246 E HN 0.244 nan 8.360 nan 0.000 0.393 247 F N 2.443 122.274 119.950 -0.199 0.000 2.538 247 F HA 0.350 4.875 4.527 -0.004 0.000 0.325 247 F C 1.122 176.901 175.800 -0.036 0.000 1.066 247 F CA -0.753 57.194 58.000 -0.087 0.000 0.946 247 F CB 1.709 40.702 39.000 -0.012 0.000 1.199 247 F HN 0.461 nan 8.300 nan 0.000 0.473 248 K N 0.390 120.911 120.400 0.201 0.000 2.365 248 K HA 0.121 4.438 4.320 -0.004 0.000 0.197 248 K C -0.122 176.614 176.600 0.227 0.000 1.042 248 K CA 0.684 57.061 56.287 0.150 0.000 0.987 248 K CB 0.159 32.725 32.500 0.110 0.000 0.779 248 K HN 0.665 nan 8.250 nan 0.000 0.484 249 S N -2.099 113.816 115.700 0.359 0.000 2.645 249 S HA 0.097 4.565 4.470 -0.004 0.000 0.268 249 S C -0.040 174.851 174.600 0.484 0.000 1.110 249 S CA -0.946 57.487 58.200 0.387 0.000 0.823 249 S CB -0.159 63.185 63.200 0.240 0.000 1.091 249 S HN -0.007 nan 8.310 nan 0.000 0.466 250 F N 1.582 121.653 119.950 0.203 0.000 2.171 250 F HA 0.040 4.564 4.527 -0.004 0.000 0.300 250 F C 1.869 177.805 175.800 0.227 0.000 1.090 250 F CA 2.140 60.211 58.000 0.118 0.000 1.293 250 F CB -0.444 38.530 39.000 -0.043 0.000 1.013 250 F HN 0.877 nan 8.300 nan 0.000 0.486 251 D N -0.402 120.089 120.400 0.151 0.000 2.178 251 D HA -0.205 4.433 4.640 -0.004 0.000 0.202 251 D C 1.859 178.170 176.300 0.018 0.000 0.974 251 D CA 1.305 55.335 54.000 0.051 0.000 0.841 251 D CB -0.204 40.662 40.800 0.110 0.000 0.953 251 D HN 0.300 nan 8.370 nan 0.000 0.478 252 D N -1.083 119.385 120.400 0.114 0.000 2.117 252 D HA -0.205 4.432 4.640 -0.004 0.000 0.197 252 D C 1.696 178.058 176.300 0.103 0.000 0.987 252 D CA 0.743 54.837 54.000 0.156 0.000 0.829 252 D CB -0.295 40.669 40.800 0.275 0.000 0.961 252 D HN 0.281 nan 8.370 nan 0.000 0.460 253 F N 1.237 121.095 119.950 -0.152 0.000 2.102 253 F HA -0.071 4.454 4.527 -0.004 0.000 0.298 253 F C 2.379 177.837 175.800 -0.571 0.000 1.105 253 F CA 1.565 59.165 58.000 -0.666 0.000 1.239 253 F CB -0.322 38.300 39.000 -0.630 0.000 0.991 253 F HN -0.169 nan 8.300 nan 0.000 0.474 254 R N 0.928 121.087 120.500 -0.568 0.000 2.091 254 R HA -0.246 4.092 4.340 -0.004 0.000 0.238 254 R C 2.447 178.576 176.300 -0.285 0.000 1.136 254 R CA 2.073 57.891 56.100 -0.471 0.000 0.959 254 R CB -0.519 29.671 30.300 -0.185 0.000 0.856 254 R HN 0.357 nan 8.270 nan 0.000 0.437 255 K N -0.165 120.138 120.400 -0.161 0.000 2.063 255 K HA -0.134 4.184 4.320 -0.004 0.000 0.208 255 K C 1.959 178.487 176.600 -0.120 0.000 1.048 255 K CA 1.504 57.752 56.287 -0.066 0.000 0.928 255 K CB -0.189 32.275 32.500 -0.059 0.000 0.713 255 K HN 0.278 nan 8.250 nan 0.000 0.442 256 A N 0.636 123.324 122.820 -0.221 0.000 1.902 256 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 256 A C 2.231 179.594 177.584 -0.368 0.000 1.181 256 A CA 1.630 53.542 52.037 -0.209 0.000 0.623 256 A CB -0.668 18.282 19.000 -0.083 0.000 0.818 256 A HN 0.178 nan 8.150 nan 0.000 0.443 257 V N -1.931 117.565 119.914 -0.696 0.000 2.282 257 V HA -0.334 3.784 4.120 -0.004 0.000 0.249 257 V C 2.296 178.063 176.094 -0.545 0.000 1.057 257 V CA 2.144 63.985 62.300 -0.764 0.000 1.032 257 V CB -1.079 30.081 31.823 -1.105 0.000 0.645 257 V HN 0.820 nan 8.190 nan 0.000 0.447 258 W N 0.049 121.245 121.300 -0.173 0.000 2.418 258 W HA -0.052 4.606 4.660 -0.003 0.000 0.292 258 W C 2.515 178.998 176.519 -0.060 0.000 1.213 258 W CA 0.839 58.136 57.345 -0.080 0.000 1.283 258 W CB -0.211 29.212 29.460 -0.062 0.000 1.119 258 W HN 0.239 nan 8.180 nan 0.000 0.542 259 E N 0.439 120.696 120.200 0.095 0.000 2.085 259 E HA -0.221 4.127 4.350 -0.004 0.000 0.194 259 E C 1.926 178.538 176.600 0.020 0.000 0.994 259 E CA 1.305 57.735 56.400 0.049 0.000 0.801 259 E CB -0.238 29.468 29.700 0.010 0.000 0.743 259 E HN 0.266 nan 8.360 nan 0.000 0.453 260 E N 0.472 120.647 120.200 -0.041 0.000 2.152 260 E HA -0.108 4.240 4.350 -0.004 0.000 0.192 260 E C 2.345 178.920 176.600 -0.042 0.000 0.983 260 E CA 0.482 56.847 56.400 -0.059 0.000 0.818 260 E CB -0.164 29.468 29.700 -0.113 0.000 0.758 260 E HN 0.121 nan 8.360 nan 0.000 0.467 261 V N 2.110 122.012 119.914 -0.020 0.000 2.332 261 V HA -0.277 3.841 4.120 -0.004 0.000 0.248 261 V C 2.668 178.828 176.094 0.110 0.000 1.055 261 V CA 2.134 64.474 62.300 0.067 0.000 1.038 261 V CB -0.792 31.179 31.823 0.247 0.000 0.651 261 V HN 0.352 nan 8.190 nan 0.000 0.450 262 S N -0.023 115.751 115.700 0.124 0.000 2.419 262 S HA -0.190 4.277 4.470 -0.004 0.000 0.233 262 S C 1.733 176.370 174.600 0.061 0.000 1.016 262 S CA 1.242 59.504 58.200 0.104 0.000 0.974 262 S CB -0.397 62.864 63.200 0.102 0.000 0.786 262 S HN 0.678 nan 8.310 nan 0.000 0.492 263 K N 0.970 121.392 120.400 0.037 0.000 2.404 263 K HA 0.182 4.500 4.320 -0.004 0.000 0.194 263 K C -0.085 176.518 176.600 0.005 0.000 1.023 263 K CA 0.136 56.433 56.287 0.017 0.000 1.094 263 K CB 0.093 32.597 32.500 0.006 0.000 0.841 263 K HN 0.373 nan 8.250 nan 0.000 0.523 264 D N 1.053 121.456 120.400 0.005 0.000 2.427 264 D HA 0.129 4.767 4.640 -0.004 0.000 0.226 264 D C -2.144 174.163 176.300 0.012 0.000 1.076 264 D CA -2.364 51.628 54.000 -0.012 0.000 0.849 264 D CB 1.869 42.637 40.800 -0.053 0.000 1.052 264 D HN -0.203 nan 8.370 nan 0.000 0.515 265 P HA -0.160 nan 4.420 nan 0.000 0.216 265 P C 1.083 178.403 177.300 0.033 0.000 1.157 265 P CA 1.034 64.148 63.100 0.024 0.000 0.880 265 P CB 0.517 32.225 31.700 0.014 0.000 0.791 266 E N -0.785 119.424 120.200 0.014 0.000 2.106 266 E HA -0.064 4.284 4.350 -0.004 0.000 0.192 266 E C 2.083 178.716 176.600 0.055 0.000 0.984 266 E CA 0.961 57.373 56.400 0.021 0.000 0.806 266 E CB -0.709 28.983 29.700 -0.014 0.000 0.750 266 E HN 0.320 nan 8.360 nan 0.000 0.458 267 L N 0.912 122.151 121.223 0.027 0.000 2.240 267 L HA -0.047 4.290 4.340 -0.004 0.000 0.211 267 L C 2.133 179.200 176.870 0.328 0.000 1.106 267 L CA 1.102 56.004 54.840 0.103 0.000 0.793 267 L CB -0.153 41.828 42.059 -0.128 0.000 0.927 267 L HN 0.066 nan 8.230 nan 0.000 0.446 268 S N -1.467 114.349 115.700 0.194 0.000 2.540 268 S HA -0.018 4.450 4.470 -0.004 0.000 0.218 268 S C 1.705 176.385 174.600 0.134 0.000 0.977 268 S CA -0.302 58.009 58.200 0.184 0.000 0.918 268 S CB 0.095 63.378 63.200 0.138 0.000 0.806 268 S HN 0.281 nan 8.310 nan 0.000 0.496 269 K N 2.427 122.901 120.400 0.124 0.000 2.089 269 K HA -0.122 4.196 4.320 -0.004 0.000 0.210 269 K C 0.945 177.594 176.600 0.081 0.000 1.048 269 K CA 1.713 58.054 56.287 0.089 0.000 0.926 269 K CB -0.242 32.309 32.500 0.084 0.000 0.714 269 K HN 0.314 nan 8.250 nan 0.000 0.448 270 N N 0.718 119.474 118.700 0.093 0.000 2.268 270 N HA 0.096 4.834 4.740 -0.004 0.000 0.204 270 N C -0.496 175.048 175.510 0.056 0.000 1.124 270 N CA 0.054 53.144 53.050 0.066 0.000 0.838 270 N CB 0.335 38.858 38.487 0.059 0.000 0.994 270 N HN 0.162 nan 8.380 nan 0.000 0.489 271 L N 2.059 123.323 121.223 0.068 0.000 2.380 271 L HA 0.118 4.456 4.340 -0.004 0.000 0.273 271 L C 0.721 177.624 176.870 0.056 0.000 1.138 271 L CA -0.758 54.119 54.840 0.062 0.000 0.832 271 L CB 0.374 42.476 42.059 0.073 0.000 1.124 271 L HN 0.142 nan 8.230 nan 0.000 0.454 272 N N 3.509 122.241 118.700 0.053 0.000 2.354 272 N HA 0.158 4.896 4.740 -0.004 0.000 0.246 272 N C -2.177 173.360 175.510 0.046 0.000 1.285 272 N CA -1.730 51.346 53.050 0.044 0.000 0.925 272 N CB -0.107 38.403 38.487 0.037 0.000 1.174 272 N HN 0.174 nan 8.380 nan 0.000 0.478 273 P HA -0.224 nan 4.420 nan 0.000 0.216 273 P C 1.453 178.778 177.300 0.040 0.000 1.157 273 P CA 1.932 65.053 63.100 0.035 0.000 0.880 273 P CB 0.014 31.730 31.700 0.026 0.000 0.791 274 S N -1.308 114.419 115.700 0.045 0.000 2.356 274 S HA -0.173 4.295 4.470 -0.004 0.000 0.223 274 S C 1.981 176.620 174.600 0.066 0.000 1.032 274 S CA 1.522 59.756 58.200 0.057 0.000 1.005 274 S CB -1.081 62.162 63.200 0.072 0.000 0.867 274 S HN 0.021 nan 8.310 nan 0.000 0.449 275 N N 1.302 120.047 118.700 0.076 0.000 2.188 275 N HA 0.003 4.741 4.740 -0.004 0.000 0.184 275 N C 1.668 177.198 175.510 0.033 0.000 1.018 275 N CA 0.974 54.052 53.050 0.046 0.000 0.858 275 N CB -0.302 38.219 38.487 0.058 0.000 0.989 275 N HN 0.546 nan 8.380 nan 0.000 0.426 276 K N 0.153 120.582 120.400 0.050 0.000 2.097 276 K HA -0.045 4.273 4.320 -0.004 0.000 0.206 276 K C 2.092 178.726 176.600 0.057 0.000 1.049 276 K CA 0.913 57.235 56.287 0.058 0.000 0.933 276 K CB -0.174 32.360 32.500 0.057 0.000 0.717 276 K HN 0.038 nan 8.250 nan 0.000 0.442 277 S N 0.579 116.308 115.700 0.049 0.000 2.356 277 S HA -0.128 4.340 4.470 -0.004 0.000 0.223 277 S C 2.026 176.667 174.600 0.069 0.000 1.032 277 S CA 1.630 59.861 58.200 0.052 0.000 1.005 277 S CB -0.115 63.109 63.200 0.039 0.000 0.867 277 S HN 0.204 nan 8.310 nan 0.000 0.449 278 S N 1.109 116.835 115.700 0.044 0.000 2.356 278 S HA -0.109 4.359 4.470 -0.004 0.000 0.223 278 S C 2.017 176.693 174.600 0.127 0.000 1.032 278 S CA 1.504 59.742 58.200 0.063 0.000 1.005 278 S CB -0.634 62.513 63.200 -0.089 0.000 0.867 278 S HN 0.686 nan 8.310 nan 0.000 0.449 279 V N 1.602 121.556 119.914 0.067 0.000 2.626 279 V HA -0.071 4.046 4.120 -0.004 0.000 0.252 279 V C 2.230 178.403 176.094 0.131 0.000 1.067 279 V CA 1.630 64.001 62.300 0.118 0.000 1.081 279 V CB -1.412 30.516 31.823 0.174 0.000 0.686 279 V HN 0.574 nan 8.190 nan 0.000 0.468 280 S N 0.978 116.741 115.700 0.104 0.000 2.423 280 S HA -0.121 4.347 4.470 -0.004 0.000 0.231 280 S C 1.752 176.394 174.600 0.070 0.000 1.014 280 S CA 1.330 59.579 58.200 0.081 0.000 0.965 280 S CB -0.566 62.675 63.200 0.069 0.000 0.785 280 S HN 0.750 nan 8.310 nan 0.000 0.495 281 K N 0.607 121.064 120.400 0.096 0.000 2.374 281 K HA 0.358 4.676 4.320 -0.004 0.000 0.196 281 K C 1.152 177.682 176.600 -0.117 0.000 1.023 281 K CA 0.348 56.665 56.287 0.051 0.000 1.103 281 K CB 0.253 32.879 32.500 0.210 0.000 0.848 281 K HN 0.511 nan 8.250 nan 0.000 0.528 282 G N 0.906 109.683 108.800 -0.038 0.000 2.175 282 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.244 282 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.244 282 G C -0.358 174.476 174.900 -0.110 0.000 0.982 282 G CA -0.357 44.699 45.100 -0.073 0.000 0.641 282 G HN 0.215 nan 8.290 nan 0.000 0.527 283 Y N 1.939 122.224 120.300 -0.025 0.000 2.309 283 Y HA 0.549 5.097 4.550 -0.003 0.000 0.327 283 Y C 1.301 177.006 175.900 -0.325 0.000 1.172 283 Y CA 0.055 58.076 58.100 -0.131 0.000 1.280 283 Y CB 1.201 39.564 38.460 -0.162 0.000 1.234 283 Y HN 0.114 nan 8.280 nan 0.000 0.512 284 S N 5.886 121.424 115.700 -0.270 0.000 2.549 284 S HA 0.165 4.633 4.470 -0.004 0.000 0.279 284 S C -2.311 171.877 174.600 -0.687 0.000 1.321 284 S CA -1.102 56.618 58.200 -0.800 0.000 1.054 284 S CB 0.210 63.152 63.200 -0.431 0.000 0.899 284 S HN 0.387 nan 8.310 nan 0.000 0.497 285 P HA 0.238 nan 4.420 nan 0.000 0.277 285 P C -0.669 176.440 177.300 -0.317 0.000 1.240 285 P CA -0.539 62.282 63.100 -0.464 0.000 0.798 285 P CB 0.342 31.838 31.700 -0.339 0.000 0.979 286 F N 0.579 120.453 119.950 -0.127 0.000 2.563 286 F HA 0.080 4.605 4.527 -0.002 0.000 0.363 286 F C 2.018 177.692 175.800 -0.210 0.000 1.123 286 F CA 0.348 58.252 58.000 -0.161 0.000 1.307 286 F CB 0.182 39.110 39.000 -0.119 0.000 1.115 286 F HN 0.294 nan 8.300 nan 0.000 0.592 287 T N 1.095 115.511 114.554 -0.230 0.000 2.824 287 T HA 0.443 4.790 4.350 -0.004 0.000 0.277 287 T C -2.552 172.068 174.700 -0.133 0.000 0.975 287 T CA -2.154 59.677 62.100 -0.449 0.000 0.966 287 T CB 1.179 69.625 68.868 -0.703 0.000 1.054 287 T HN 0.173 nan 8.240 nan 0.000 0.533 288 P HA 0.228 nan 4.420 nan 0.000 0.269 288 P C 0.520 177.775 177.300 -0.075 0.000 1.215 288 P CA -0.401 62.669 63.100 -0.052 0.000 0.780 288 P CB 0.463 32.147 31.700 -0.027 0.000 0.898 289 K N 1.777 122.134 120.400 -0.071 0.000 2.152 289 K HA -0.186 4.132 4.320 -0.004 0.000 0.206 289 K C 1.350 177.913 176.600 -0.062 0.000 1.048 289 K CA 1.710 57.951 56.287 -0.077 0.000 0.933 289 K CB -0.390 32.062 32.500 -0.080 0.000 0.721 289 K HN 0.550 nan 8.250 nan 0.000 0.447 290 N N 0.293 118.963 118.700 -0.051 0.000 2.571 290 N HA -0.135 4.603 4.740 -0.004 0.000 0.189 290 N C 0.907 176.392 175.510 -0.043 0.000 1.154 290 N CA 0.861 53.886 53.050 -0.041 0.000 0.907 290 N CB 0.158 38.627 38.487 -0.030 0.000 0.977 290 N HN 0.114 nan 8.380 nan 0.000 0.449 291 Q N -0.237 119.528 119.800 -0.059 0.000 2.171 291 Q HA 0.211 4.548 4.340 -0.004 0.000 0.218 291 Q C -0.332 175.622 176.000 -0.077 0.000 0.822 291 Q CA -0.005 55.759 55.803 -0.066 0.000 0.987 291 Q CB 0.751 29.439 28.738 -0.083 0.000 1.144 291 Q HN 0.620 nan 8.270 nan 0.000 0.494 292 Q N 0.210 119.968 119.800 -0.070 0.000 2.260 292 Q HA 0.479 4.816 4.340 -0.004 0.000 0.238 292 Q C -0.555 175.425 176.000 -0.033 0.000 0.948 292 Q CA -0.302 55.468 55.803 -0.054 0.000 0.895 292 Q CB 1.856 30.565 28.738 -0.049 0.000 1.218 292 Q HN -0.155 nan 8.270 nan 0.000 0.470 293 V N 1.457 121.359 119.914 -0.019 0.000 2.524 293 V HA 0.448 4.566 4.120 -0.004 0.000 0.297 293 V C 0.581 176.672 176.094 -0.005 0.000 1.035 293 V CA 0.108 62.401 62.300 -0.011 0.000 0.867 293 V CB 0.749 32.569 31.823 -0.005 0.000 1.004 293 V HN 1.091 nan 8.190 nan 0.000 0.426 294 G N 4.765 113.560 108.800 -0.009 0.000 2.634 294 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.309 294 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.309 294 G C 1.081 175.982 174.900 0.002 0.000 1.265 294 G CA 0.662 45.759 45.100 -0.005 0.000 0.998 294 G HN 1.616 nan 8.290 nan 0.000 0.551 295 G N -0.021 108.785 108.800 0.009 0.000 2.848 295 G HA2 0.301 4.258 3.960 -0.004 0.000 0.208 295 G HA3 0.301 4.258 3.960 -0.004 0.000 0.208 295 G C 0.871 175.791 174.900 0.033 0.000 1.152 295 G CA 0.734 45.847 45.100 0.021 0.000 0.789 295 G HN 0.633 nan 8.290 nan 0.000 0.531 296 R N 0.636 121.153 120.500 0.027 0.000 2.204 296 R HA 0.368 4.706 4.340 -0.004 0.000 0.341 296 R C 0.317 176.632 176.300 0.025 0.000 1.035 296 R CA -0.088 56.031 56.100 0.033 0.000 0.887 296 R CB 0.734 31.054 30.300 0.033 0.000 1.114 296 R HN 0.121 nan 8.270 nan 0.000 0.473 297 K N 1.111 121.541 120.400 0.049 0.000 2.438 297 K HA 0.113 4.431 4.320 -0.004 0.000 0.206 297 K C 0.184 176.817 176.600 0.055 0.000 1.081 297 K CA 0.022 56.362 56.287 0.088 0.000 1.053 297 K CB 1.237 33.876 32.500 0.233 0.000 0.908 297 K HN 0.334 nan 8.250 nan 0.000 0.556 298 V N -2.148 117.730 119.914 -0.061 0.000 3.046 298 V HA 0.478 4.596 4.120 -0.004 0.000 0.316 298 V C -0.394 175.593 176.094 -0.178 0.000 1.104 298 V CA -1.341 60.844 62.300 -0.191 0.000 1.006 298 V CB 0.721 32.391 31.823 -0.255 0.000 1.058 298 V HN -0.010 nan 8.190 nan 0.000 0.440 299 Y N 0.766 120.987 120.300 -0.132 0.000 2.597 299 Y HA 0.356 4.904 4.550 -0.003 0.000 0.336 299 Y C 0.877 176.842 175.900 0.108 0.000 1.216 299 Y CA 0.649 58.743 58.100 -0.010 0.000 1.463 299 Y CB 0.370 38.832 38.460 0.002 0.000 1.303 299 Y HN 0.683 nan 8.280 nan 0.000 0.576 300 E N 3.111 123.490 120.200 0.298 0.000 2.222 300 E HA 0.407 4.754 4.350 -0.004 0.000 0.267 300 E C -1.268 175.466 176.600 0.223 0.000 0.884 300 E CA -0.802 55.762 56.400 0.273 0.000 0.764 300 E CB 1.844 31.717 29.700 0.287 0.000 1.169 300 E HN 0.442 nan 8.360 nan 0.000 0.413 301 L N 2.959 124.348 121.223 0.277 0.000 2.305 301 L HA 0.326 4.663 4.340 -0.004 0.000 0.281 301 L C -0.178 176.753 176.870 0.101 0.000 1.085 301 L CA -0.391 54.578 54.840 0.216 0.000 0.813 301 L CB 0.255 42.531 42.059 0.361 0.000 1.157 301 L HN 0.540 nan 8.230 nan 0.000 0.436 302 H N 1.630 120.600 119.070 -0.167 0.000 2.538 302 H HA 0.392 4.946 4.556 -0.004 0.000 0.353 302 H C -1.098 174.119 175.328 -0.186 0.000 1.109 302 H CA -0.715 55.213 56.048 -0.200 0.000 1.192 302 H CB 0.971 30.490 29.762 -0.406 0.000 1.555 302 H HN 0.481 nan 8.280 nan 0.000 0.518 303 H N 3.639 122.416 119.070 -0.488 0.000 2.668 303 H HA 0.092 4.646 4.556 -0.004 0.000 0.303 303 H C 0.528 175.408 175.328 -0.746 0.000 1.074 303 H CA -0.175 55.578 56.048 -0.490 0.000 1.406 303 H CB 1.057 30.626 29.762 -0.321 0.000 1.442 303 H HN 0.759 nan 8.280 nan 0.000 0.482 304 D N 2.661 122.821 120.400 -0.399 0.000 2.084 304 D HA -0.148 4.490 4.640 -0.004 0.000 0.194 304 D C 0.457 176.721 176.300 -0.060 0.000 0.990 304 D CA 1.081 54.960 54.000 -0.202 0.000 0.826 304 D CB 0.279 41.047 40.800 -0.052 0.000 0.971 304 D HN 0.409 nan 8.370 nan 0.000 0.453 305 K N 0.693 121.069 120.400 -0.039 0.000 2.284 305 K HA 0.252 4.570 4.320 -0.004 0.000 0.287 305 K C -2.557 174.030 176.600 -0.021 0.000 1.081 305 K CA -1.774 54.506 56.287 -0.011 0.000 0.910 305 K CB 1.307 33.800 32.500 -0.012 0.000 1.088 305 K HN -0.084 nan 8.250 nan 0.000 0.478 306 P HA -0.042 nan 4.420 nan 0.000 0.267 306 P C 0.603 177.845 177.300 -0.096 0.000 1.200 306 P CA 0.087 63.179 63.100 -0.012 0.000 0.772 306 P CB 0.545 32.276 31.700 0.052 0.000 0.855 307 I N 1.278 121.724 120.570 -0.206 0.000 2.264 307 I HA -0.299 3.868 4.170 -0.004 0.000 0.248 307 I C 2.076 178.106 176.117 -0.145 0.000 1.111 307 I CA 2.149 63.296 61.300 -0.254 0.000 1.382 307 I CB -0.653 37.110 38.000 -0.395 0.000 1.060 307 I HN 0.413 nan 8.210 nan 0.000 0.418 308 S N -0.111 115.526 115.700 -0.106 0.000 2.500 308 S HA -0.190 4.278 4.470 -0.004 0.000 0.239 308 S C 1.610 176.183 174.600 -0.046 0.000 0.989 308 S CA 0.786 58.945 58.200 -0.068 0.000 0.951 308 S CB -0.302 62.868 63.200 -0.050 0.000 0.759 308 S HN 0.561 nan 8.310 nan 0.000 0.523 309 Q N 0.253 120.028 119.800 -0.043 0.000 2.188 309 Q HA 0.395 4.733 4.340 -0.004 0.000 0.212 309 Q C 0.983 176.962 176.000 -0.035 0.000 0.846 309 Q CA 0.170 55.956 55.803 -0.028 0.000 0.989 309 Q CB 0.552 29.283 28.738 -0.011 0.000 1.114 309 Q HN 0.725 nan 8.270 nan 0.000 0.488 310 G N 0.086 108.854 108.800 -0.053 0.000 2.157 310 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.248 310 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.248 310 G C 0.391 175.255 174.900 -0.060 0.000 0.979 310 G CA -0.316 44.754 45.100 -0.051 0.000 0.650 310 G HN 0.513 nan 8.290 nan 0.000 0.529 311 G N -0.093 108.661 108.800 -0.077 0.000 2.432 311 G HA2 0.458 4.416 3.960 -0.004 0.000 0.239 311 G HA3 0.458 4.416 3.960 -0.004 0.000 0.239 311 G C 0.104 174.934 174.900 -0.116 0.000 1.291 311 G CA -0.024 45.029 45.100 -0.079 0.000 0.863 311 G HN 0.513 nan 8.290 nan 0.000 0.560 312 E N 0.868 121.026 120.200 -0.070 0.000 2.338 312 E HA 0.115 4.462 4.350 -0.004 0.000 0.272 312 E C 1.104 177.634 176.600 -0.117 0.000 1.029 312 E CA -0.687 55.671 56.400 -0.070 0.000 0.872 312 E CB 1.828 31.523 29.700 -0.009 0.000 1.015 312 E HN 0.198 nan 8.360 nan 0.000 0.417 313 V N 2.855 122.643 119.914 -0.211 0.000 2.343 313 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 313 V C 0.812 176.718 176.094 -0.314 0.000 1.051 313 V CA 1.652 63.698 62.300 -0.423 0.000 1.036 313 V CB -0.436 31.037 31.823 -0.584 0.000 0.654 313 V HN 0.683 nan 8.190 nan 0.000 0.451 314 Y N -1.273 118.988 120.300 -0.064 0.000 2.660 314 Y HA 0.372 4.920 4.550 -0.004 0.000 0.254 314 Y C 0.495 176.270 175.900 -0.208 0.000 1.176 314 Y CA -1.051 56.895 58.100 -0.258 0.000 1.195 314 Y CB 0.260 38.598 38.460 -0.203 0.000 1.190 314 Y HN 0.127 nan 8.280 nan 0.000 0.535 315 D N 1.027 121.436 120.400 0.014 0.000 2.344 315 D HA 0.062 4.700 4.640 -0.004 0.000 0.253 315 D C 0.962 177.255 176.300 -0.012 0.000 1.255 315 D CA 0.325 54.332 54.000 0.011 0.000 0.894 315 D CB 0.783 41.592 40.800 0.015 0.000 1.067 315 D HN 0.312 nan 8.370 nan 0.000 0.492 316 M N 1.869 121.472 119.600 0.006 0.000 2.460 316 M HA -0.076 4.402 4.480 -0.004 0.000 0.263 316 M C 0.586 176.899 176.300 0.022 0.000 1.071 316 M CA 0.699 56.020 55.300 0.035 0.000 1.096 316 M CB 0.251 32.901 32.600 0.083 0.000 1.408 316 M HN 0.263 nan 8.290 nan 0.000 0.463 317 D N -0.171 120.237 120.400 0.013 0.000 2.340 317 D HA -0.023 4.615 4.640 -0.004 0.000 0.220 317 D C 0.876 177.176 176.300 0.001 0.000 1.039 317 D CA 0.667 54.672 54.000 0.008 0.000 0.866 317 D CB -0.187 40.619 40.800 0.009 0.000 0.913 317 D HN 0.293 nan 8.370 nan 0.000 0.523 318 N N -0.003 118.692 118.700 -0.009 0.000 2.187 318 N HA 0.139 4.877 4.740 -0.004 0.000 0.212 318 N C -0.526 174.936 175.510 -0.081 0.000 1.152 318 N CA 0.014 53.050 53.050 -0.025 0.000 0.872 318 N CB 0.648 39.136 38.487 0.001 0.000 1.025 318 N HN -0.009 nan 8.380 nan 0.000 0.514 319 I N 1.216 121.744 120.570 -0.069 0.000 2.433 319 I HA 0.433 4.601 4.170 -0.004 0.000 0.292 319 I C -0.289 175.816 176.117 -0.020 0.000 1.001 319 I CA -0.898 60.334 61.300 -0.114 0.000 1.119 319 I CB 1.429 39.408 38.000 -0.034 0.000 1.289 319 I HN -0.164 nan 8.210 nan 0.000 0.438 320 R N 4.879 125.377 120.500 -0.004 0.000 2.803 320 R HA 0.650 4.987 4.340 -0.004 0.000 0.276 320 R C -1.196 175.161 176.300 0.094 0.000 0.978 320 R CA -1.006 55.141 56.100 0.079 0.000 0.939 320 R CB 2.141 32.523 30.300 0.138 0.000 1.179 320 R HN 0.266 nan 8.270 nan 0.000 0.472 321 V N 1.941 121.926 119.914 0.118 0.000 2.407 321 V HA 0.435 4.553 4.120 -0.004 0.000 0.278 321 V C 0.467 176.638 176.094 0.129 0.000 1.037 321 V CA -0.391 61.994 62.300 0.143 0.000 0.900 321 V CB 1.332 33.230 31.823 0.125 0.000 0.983 321 V HN 0.977 nan 8.190 nan 0.000 0.459 322 T N 0.361 115.001 114.554 0.142 0.000 2.906 322 T HA 0.649 4.997 4.350 -0.004 0.000 0.295 322 T C -0.088 174.712 174.700 0.166 0.000 1.075 322 T CA -0.513 61.642 62.100 0.093 0.000 1.005 322 T CB 1.846 70.669 68.868 -0.074 0.000 1.136 322 T HN 0.737 nan 8.240 nan 0.000 0.498 323 T N -0.591 114.019 114.554 0.094 0.000 2.849 323 T HA 0.415 4.763 4.350 -0.004 0.000 0.284 323 T C -1.849 172.864 174.700 0.021 0.000 1.004 323 T CA -1.601 60.483 62.100 -0.027 0.000 1.021 323 T CB 0.497 69.321 68.868 -0.073 0.000 1.013 323 T HN 0.292 nan 8.240 nan 0.000 0.527 324 P HA -0.116 nan 4.420 nan 0.000 0.215 324 P C 1.601 178.927 177.300 0.044 0.000 1.157 324 P CA 1.067 64.195 63.100 0.046 0.000 0.874 324 P CB 0.035 31.736 31.700 0.002 0.000 0.790 325 K N 0.024 120.427 120.400 0.005 0.000 2.044 325 K HA -0.202 4.116 4.320 -0.004 0.000 0.210 325 K C 2.232 178.840 176.600 0.014 0.000 1.049 325 K CA 1.745 58.034 56.287 0.002 0.000 0.927 325 K CB -0.776 31.716 32.500 -0.014 0.000 0.713 325 K HN -0.219 nan 8.250 nan 0.000 0.443 326 R N -0.560 119.951 120.500 0.019 0.000 2.073 326 R HA -0.033 4.305 4.340 -0.004 0.000 0.229 326 R C 2.321 178.638 176.300 0.028 0.000 1.120 326 R CA 2.042 58.148 56.100 0.009 0.000 0.967 326 R CB -0.776 29.525 30.300 0.001 0.000 0.862 326 R HN 0.616 nan 8.270 nan 0.000 0.436 327 H N -0.849 118.186 119.070 -0.059 0.000 2.395 327 H HA 0.020 4.573 4.556 -0.004 0.000 0.299 327 H C 1.789 177.109 175.328 -0.015 0.000 1.070 327 H CA 1.401 57.406 56.048 -0.073 0.000 1.356 327 H CB 0.176 29.959 29.762 0.035 0.000 1.401 327 H HN 0.188 nan 8.280 nan 0.000 0.524 328 I N 0.652 121.253 120.570 0.050 0.000 2.315 328 I HA -0.230 3.938 4.170 -0.004 0.000 0.248 328 I C 1.777 177.889 176.117 -0.008 0.000 1.117 328 I CA 0.922 62.222 61.300 -0.001 0.000 1.404 328 I CB -0.113 37.889 38.000 0.005 0.000 1.071 328 I HN 0.267 nan 8.210 nan 0.000 0.419 329 D N 0.965 121.356 120.400 -0.016 0.000 2.144 329 D HA -0.110 4.527 4.640 -0.004 0.000 0.200 329 D C 2.263 178.523 176.300 -0.066 0.000 0.978 329 D CA 1.235 55.218 54.000 -0.030 0.000 0.833 329 D CB -0.101 40.683 40.800 -0.026 0.000 0.961 329 D HN 0.312 nan 8.370 nan 0.000 0.470 330 I N 0.527 121.019 120.570 -0.130 0.000 2.208 330 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 330 I C 1.364 177.303 176.117 -0.297 0.000 1.097 330 I CA 1.126 62.271 61.300 -0.259 0.000 1.363 330 I CB -0.088 37.641 38.000 -0.451 0.000 1.051 330 I HN 0.098 nan 8.210 nan 0.000 0.413 331 H N 2.108 121.149 119.070 -0.048 0.000 2.568 331 H HA 0.233 4.786 4.556 -0.004 0.000 0.302 331 H C -0.065 175.239 175.328 -0.039 0.000 1.065 331 H CA -0.112 55.909 56.048 -0.046 0.000 1.140 331 H CB 0.107 29.807 29.762 -0.103 0.000 1.474 331 H HN 0.136 nan 8.280 nan 0.000 0.545 332 R N 0.237 120.761 120.500 0.041 0.000 3.251 332 R HA -0.194 4.144 4.340 -0.004 0.000 0.249 332 R C 1.124 177.438 176.300 0.023 0.000 0.949 332 R CA 0.764 56.878 56.100 0.024 0.000 0.645 332 R CB -2.640 27.676 30.300 0.027 0.000 1.065 332 R HN 0.819 nan 8.270 nan 0.000 0.452 333 G N -1.423 107.388 108.800 0.017 0.000 2.179 333 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.220 333 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.220 333 G C 0.195 175.095 174.900 0.001 0.000 0.990 333 G CA 0.550 45.653 45.100 0.007 0.000 0.646 333 G HN 0.515 nan 8.290 nan 0.000 0.517 334 K N 0.000 120.403 120.400 0.005 0.000 2.780 334 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 334 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 334 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543