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 1ohs_1_D DATA FIRST_RESID 201 DATA SEQUENCE MNTPEHMTAV VQRFVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.289 176.300 -0.019 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 201 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 202 N N 2.948 121.637 118.700 -0.018 0.000 2.454 202 N HA 0.117 4.859 4.740 0.004 0.000 0.254 202 N C 0.076 175.554 175.510 -0.053 0.000 1.228 202 N CA 1.001 54.024 53.050 -0.045 0.000 0.900 202 N CB 1.010 39.448 38.487 -0.081 0.000 1.089 202 N HN 0.339 nan 8.380 nan 0.000 0.449 203 T N -0.647 113.882 114.554 -0.041 0.000 2.909 203 T HA 0.238 4.591 4.350 0.004 0.000 0.289 203 T C -1.852 172.809 174.700 -0.065 0.000 1.005 203 T CA -1.664 60.414 62.100 -0.036 0.000 1.084 203 T CB 1.700 70.559 68.868 -0.016 0.000 0.975 203 T HN 0.190 nan 8.240 nan 0.000 0.509 204 P HA -0.047 nan 4.420 nan 0.000 0.218 204 P C 1.195 178.433 177.300 -0.103 0.000 1.149 204 P CA 0.832 63.876 63.100 -0.093 0.000 0.817 204 P CB 0.112 31.775 31.700 -0.063 0.000 0.785 205 E N -1.722 118.440 120.200 -0.064 0.000 2.051 205 E HA -0.224 4.128 4.350 0.004 0.000 0.192 205 E C 2.020 178.580 176.600 -0.067 0.000 0.991 205 E CA 1.284 57.652 56.400 -0.054 0.000 0.799 205 E CB -1.124 28.562 29.700 -0.023 0.000 0.748 205 E HN 0.416 nan 8.360 nan 0.000 0.449 206 H N -0.021 118.972 119.070 -0.128 0.000 2.321 206 H HA -0.014 4.544 4.556 0.003 0.000 0.300 206 H C 1.850 177.054 175.328 -0.208 0.000 1.087 206 H CA 1.963 57.928 56.048 -0.138 0.000 1.319 206 H CB -0.094 29.586 29.762 -0.137 0.000 1.379 206 H HN 0.085 nan 8.280 nan 0.000 0.501 207 M N -0.649 118.649 119.600 -0.503 0.000 2.159 207 M HA -0.151 4.331 4.480 0.004 0.000 0.263 207 M C 2.115 178.205 176.300 -0.350 0.000 1.063 207 M CA 1.948 56.820 55.300 -0.713 0.000 1.110 207 M CB -0.120 31.995 32.600 -0.809 0.000 1.374 207 M HN 0.304 nan 8.290 nan 0.000 0.411 208 T N 0.820 115.219 114.554 -0.259 0.000 2.821 208 T HA -0.041 4.311 4.350 0.004 0.000 0.267 208 T C 1.945 176.527 174.700 -0.197 0.000 1.046 208 T CA 1.417 63.396 62.100 -0.203 0.000 1.139 208 T CB -0.276 68.504 68.868 -0.146 0.000 0.871 208 T HN 0.488 nan 8.240 nan 0.000 0.454 209 A N 1.065 123.771 122.820 -0.190 0.000 1.902 209 A HA -0.057 4.265 4.320 0.004 0.000 0.217 209 A C 2.566 180.062 177.584 -0.147 0.000 1.181 209 A CA 1.354 53.301 52.037 -0.149 0.000 0.623 209 A CB -1.032 17.897 19.000 -0.118 0.000 0.818 209 A HN 0.353 nan 8.150 nan 0.000 0.443 210 V N -0.372 119.425 119.914 -0.196 0.000 2.407 210 V HA -0.223 3.899 4.120 0.004 0.000 0.248 210 V C 2.572 178.660 176.094 -0.010 0.000 1.055 210 V CA 1.901 64.161 62.300 -0.066 0.000 1.049 210 V CB -0.712 31.139 31.823 0.048 0.000 0.662 210 V HN 0.379 nan 8.190 nan 0.000 0.455 211 V N -0.449 119.382 119.914 -0.139 0.000 2.295 211 V HA -0.332 3.790 4.120 0.004 0.000 0.246 211 V C 2.469 178.381 176.094 -0.303 0.000 1.049 211 V CA 2.142 64.190 62.300 -0.421 0.000 1.024 211 V CB -0.720 30.626 31.823 -0.795 0.000 0.648 211 V HN 0.572 nan 8.190 nan 0.000 0.447 212 Q N -0.512 119.150 119.800 -0.231 0.000 2.096 212 Q HA -0.192 4.150 4.340 0.004 0.000 0.204 212 Q C 2.526 178.477 176.000 -0.081 0.000 0.982 212 Q CA 1.426 57.135 55.803 -0.157 0.000 0.850 212 Q CB -0.213 28.452 28.738 -0.122 0.000 0.901 212 Q HN 0.576 nan 8.270 nan 0.000 0.422 213 R N -0.320 120.155 120.500 -0.042 0.000 2.115 213 R HA -0.112 4.230 4.340 0.004 0.000 0.230 213 R C 2.121 178.442 176.300 0.035 0.000 1.111 213 R CA 0.909 57.006 56.100 -0.005 0.000 0.976 213 R CB -0.447 29.857 30.300 0.006 0.000 0.870 213 R HN 0.247 nan 8.270 nan 0.000 0.445 214 F N 1.686 121.583 119.950 -0.088 0.000 2.075 214 F HA -0.203 4.325 4.527 0.002 0.000 0.297 214 F C 2.166 177.940 175.800 -0.045 0.000 1.113 214 F CA 1.281 59.254 58.000 -0.044 0.000 1.218 214 F CB -0.406 38.612 39.000 0.030 0.000 0.984 214 F HN -0.311 nan 8.300 nan 0.000 0.472 215 V N 0.648 120.485 119.914 -0.130 0.000 2.343 215 V HA -0.294 3.828 4.120 0.004 0.000 0.247 215 V C 2.763 178.768 176.094 -0.149 0.000 1.051 215 V CA 1.769 63.950 62.300 -0.198 0.000 1.036 215 V CB -1.631 30.115 31.823 -0.129 0.000 0.654 215 V HN 0.508 nan 8.190 nan 0.000 0.451 216 A N 0.128 122.888 122.820 -0.099 0.000 1.877 216 A HA -0.155 4.167 4.320 0.004 0.000 0.216 216 A C 2.452 179.988 177.584 -0.079 0.000 1.186 216 A CA 2.229 54.225 52.037 -0.068 0.000 0.620 216 A CB -0.914 18.058 19.000 -0.047 0.000 0.822 216 A HN 0.581 nan 8.150 nan 0.000 0.443 217 A N -0.407 122.353 122.820 -0.100 0.000 1.940 217 A HA -0.078 4.244 4.320 0.004 0.000 0.219 217 A C 2.190 179.697 177.584 -0.129 0.000 1.176 217 A CA 1.577 53.554 52.037 -0.100 0.000 0.631 217 A CB -0.620 18.323 19.000 -0.094 0.000 0.814 217 A HN 0.487 nan 8.150 nan 0.000 0.446 218 L N -0.370 120.724 121.223 -0.215 0.000 2.046 218 L HA -0.203 4.139 4.340 0.004 0.000 0.208 218 L C 2.410 179.240 176.870 -0.067 0.000 1.077 218 L CA 1.260 55.999 54.840 -0.169 0.000 0.747 218 L CB -0.586 41.327 42.059 -0.243 0.000 0.896 218 L HN 0.423 nan 8.230 nan 0.000 0.432 219 N N 0.141 118.806 118.700 -0.058 0.000 2.166 219 N HA -0.134 4.608 4.740 0.004 0.000 0.186 219 N C 1.669 177.170 175.510 -0.015 0.000 1.019 219 N CA 1.547 54.586 53.050 -0.018 0.000 0.856 219 N CB -0.051 38.426 38.487 -0.015 0.000 0.993 219 N HN 0.302 nan 8.380 nan 0.000 0.426 220 A N 0.135 122.939 122.820 -0.027 0.000 2.208 220 A HA 0.313 4.635 4.320 0.004 0.000 0.209 220 A C 1.429 179.005 177.584 -0.014 0.000 1.161 220 A CA 0.807 52.833 52.037 -0.018 0.000 0.782 220 A CB -0.378 18.610 19.000 -0.020 0.000 0.816 220 A HN 0.314 nan 8.150 nan 0.000 0.477 221 G N 0.268 109.057 108.800 -0.018 0.000 2.225 221 G HA2 -0.291 3.672 3.960 0.004 0.000 0.267 221 G HA3 -0.291 3.672 3.960 0.004 0.000 0.267 221 G C -0.035 174.860 174.900 -0.008 0.000 1.024 221 G CA 0.539 45.634 45.100 -0.009 0.000 0.784 221 G HN 0.656 nan 8.290 nan 0.000 0.507 222 D N 0.044 120.432 120.400 -0.019 0.000 2.483 222 D HA 0.356 4.998 4.640 0.004 0.000 0.220 222 D C 1.640 177.934 176.300 -0.009 0.000 1.173 222 D CA -0.526 53.467 54.000 -0.011 0.000 0.964 222 D CB 0.189 40.981 40.800 -0.015 0.000 1.046 222 D HN 0.141 nan 8.370 nan 0.000 0.517 223 L N 3.556 124.784 121.223 0.009 0.000 1.971 223 L HA -0.173 4.169 4.340 0.004 0.000 0.215 223 L C 1.273 178.160 176.870 0.028 0.000 1.072 223 L CA 2.008 56.864 54.840 0.028 0.000 0.758 223 L CB -0.503 41.583 42.059 0.045 0.000 0.889 223 L HN 0.266 nan 8.230 nan 0.000 0.433 224 D N -0.270 120.147 120.400 0.029 0.000 2.182 224 D HA -0.130 4.512 4.640 0.004 0.000 0.201 224 D C 2.125 178.447 176.300 0.036 0.000 0.986 224 D CA 1.376 55.398 54.000 0.035 0.000 0.847 224 D CB -0.591 40.227 40.800 0.029 0.000 0.942 224 D HN 0.581 nan 8.370 nan 0.000 0.467 225 G N 0.486 109.300 108.800 0.022 0.000 2.408 225 G HA2 -0.157 3.805 3.960 0.004 0.000 0.217 225 G HA3 -0.157 3.805 3.960 0.004 0.000 0.217 225 G C 1.775 176.696 174.900 0.034 0.000 1.150 225 G CA 0.204 45.318 45.100 0.022 0.000 0.776 225 G HN 0.260 nan 8.290 nan 0.000 0.542 226 I N 0.461 121.039 120.570 0.013 0.000 2.163 226 I HA -0.149 4.023 4.170 0.004 0.000 0.240 226 I C 2.758 178.964 176.117 0.148 0.000 1.081 226 I CA 0.602 61.916 61.300 0.023 0.000 1.353 226 I CB -0.374 37.508 38.000 -0.197 0.000 1.054 226 I HN 0.002 nan 8.210 nan 0.000 0.407 227 V N 1.260 121.245 119.914 0.119 0.000 2.407 227 V HA -0.281 3.842 4.120 0.004 0.000 0.248 227 V C 2.649 178.876 176.094 0.222 0.000 1.055 227 V CA 1.868 64.293 62.300 0.210 0.000 1.049 227 V CB -1.077 30.817 31.823 0.118 0.000 0.662 227 V HN 0.514 nan 8.190 nan 0.000 0.455 228 A N -0.456 122.440 122.820 0.126 0.000 2.125 228 A HA -0.059 4.263 4.320 0.004 0.000 0.219 228 A C 2.090 179.714 177.584 0.066 0.000 1.156 228 A CA 1.231 53.322 52.037 0.089 0.000 0.671 228 A CB -0.476 18.560 19.000 0.060 0.000 0.794 228 A HN 0.560 nan 8.150 nan 0.000 0.459 229 L N -1.881 119.364 121.223 0.037 0.000 2.492 229 L HA 0.125 4.467 4.340 0.004 0.000 0.223 229 L C 0.077 176.750 176.870 -0.330 0.000 1.132 229 L CA -0.102 54.657 54.840 -0.135 0.000 0.850 229 L CB -0.189 41.735 42.059 -0.225 0.000 0.966 229 L HN 0.284 nan 8.230 nan 0.000 0.454 230 F N -0.103 119.796 119.950 -0.085 0.000 2.399 230 F HA 0.536 5.065 4.527 0.002 0.000 0.328 230 F C 0.815 176.574 175.800 -0.068 0.000 1.084 230 F CA -0.906 57.021 58.000 -0.121 0.000 1.053 230 F CB 0.831 39.773 39.000 -0.096 0.000 1.209 230 F HN -0.228 nan 8.300 nan 0.000 0.502 231 A N 1.080 123.971 122.820 0.119 0.000 2.287 231 A HA 0.221 4.543 4.320 0.004 0.000 0.273 231 A C 0.940 178.570 177.584 0.077 0.000 1.091 231 A CA -0.500 51.578 52.037 0.068 0.000 0.817 231 A CB 0.192 19.211 19.000 0.031 0.000 1.069 231 A HN 0.827 nan 8.150 nan 0.000 0.492 232 D N 0.127 120.556 120.400 0.048 0.000 2.219 232 D HA -0.122 4.520 4.640 0.004 0.000 0.205 232 D C 0.231 176.543 176.300 0.020 0.000 0.970 232 D CA 1.689 55.710 54.000 0.035 0.000 0.851 232 D CB 0.054 40.870 40.800 0.026 0.000 0.943 232 D HN 0.721 nan 8.370 nan 0.000 0.488 233 D N -0.189 120.222 120.400 0.018 0.000 2.463 233 D HA 0.221 4.863 4.640 0.004 0.000 0.224 233 D C 0.333 176.633 176.300 0.000 0.000 1.174 233 D CA -0.379 53.624 54.000 0.004 0.000 0.829 233 D CB -0.260 40.542 40.800 0.004 0.000 0.993 233 D HN -0.070 nan 8.370 nan 0.000 0.497 234 A N -0.018 122.810 122.820 0.014 0.000 2.366 234 A HA 0.545 4.867 4.320 0.004 0.000 0.249 234 A C 0.278 177.839 177.584 -0.038 0.000 1.084 234 A CA -0.061 51.987 52.037 0.019 0.000 0.794 234 A CB 0.397 19.475 19.000 0.131 0.000 1.034 234 A HN 0.163 nan 8.150 nan 0.000 0.491 235 T N 0.588 115.112 114.554 -0.050 0.000 2.881 235 T HA 0.516 4.868 4.350 0.004 0.000 0.290 235 T C -0.954 173.667 174.700 -0.133 0.000 1.000 235 T CA -0.295 61.746 62.100 -0.098 0.000 0.978 235 T CB 1.400 70.222 68.868 -0.077 0.000 0.997 235 T HN 0.464 nan 8.240 nan 0.000 0.443 236 V N 3.063 122.843 119.914 -0.224 0.000 2.409 236 V HA 0.478 4.600 4.120 0.004 0.000 0.291 236 V C -0.055 175.851 176.094 -0.313 0.000 1.020 236 V CA -0.631 61.488 62.300 -0.302 0.000 0.848 236 V CB 1.606 33.105 31.823 -0.540 0.000 0.990 236 V HN 0.889 nan 8.190 nan 0.000 0.430 237 E N 4.490 124.562 120.200 -0.213 0.000 2.346 237 E HA 0.364 4.716 4.350 0.004 0.000 0.239 237 E C -1.041 175.486 176.600 -0.121 0.000 0.943 237 E CA -0.374 55.924 56.400 -0.170 0.000 0.751 237 E CB 0.718 30.356 29.700 -0.102 0.000 1.241 237 E HN 0.640 nan 8.360 nan 0.000 0.423 238 N N 5.041 123.638 118.700 -0.171 0.000 2.519 238 N HA 0.333 5.075 4.740 0.004 0.000 0.286 238 N C -2.838 172.736 175.510 0.108 0.000 1.079 238 N CA -1.776 51.299 53.050 0.042 0.000 0.878 238 N CB 1.725 40.282 38.487 0.117 0.000 1.375 238 N HN 0.234 nan 8.380 nan 0.000 0.514 239 P HA 0.204 nan 4.420 nan 0.000 0.278 239 P C -0.326 176.863 177.300 -0.185 0.000 1.266 239 P CA -0.487 62.463 63.100 -0.251 0.000 0.807 239 P CB 1.080 32.234 31.700 -0.911 0.000 1.094 240 V N 0.710 120.519 119.914 -0.174 0.000 2.617 240 V HA 0.237 4.359 4.120 0.004 0.000 0.304 240 V C 1.764 177.776 176.094 -0.137 0.000 1.040 240 V CA 2.256 64.487 62.300 -0.116 0.000 1.149 240 V CB -0.447 31.326 31.823 -0.083 0.000 0.914 240 V HN 1.127 nan 8.190 nan 0.000 0.487 241 G N 3.595 112.334 108.800 -0.102 0.000 2.259 241 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 241 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 241 G C 0.369 175.220 174.900 -0.082 0.000 1.001 241 G CA 0.209 45.255 45.100 -0.091 0.000 0.627 241 G HN 1.203 nan 8.290 nan 0.000 0.501 242 S N 0.128 115.775 115.700 -0.088 0.000 2.681 242 S HA 0.599 5.071 4.470 0.004 0.000 0.270 242 S C 0.225 174.785 174.600 -0.067 0.000 1.209 242 S CA 0.311 58.470 58.200 -0.068 0.000 0.988 242 S CB 1.781 64.947 63.200 -0.055 0.000 1.006 242 S HN 0.691 nan 8.310 nan 0.000 0.558 243 E N 1.321 121.489 120.200 -0.054 0.000 2.480 243 E HA 0.139 4.492 4.350 0.004 0.000 0.258 243 E C -2.338 174.213 176.600 -0.082 0.000 0.984 243 E CA -1.457 54.910 56.400 -0.056 0.000 0.930 243 E CB -0.077 29.599 29.700 -0.040 0.000 0.936 243 E HN 0.319 nan 8.360 nan 0.000 0.466 244 P HA 0.035 nan 4.420 nan 0.000 0.267 244 P C -1.214 176.018 177.300 -0.113 0.000 1.205 244 P CA 0.343 63.380 63.100 -0.106 0.000 0.765 244 P CB 0.518 32.169 31.700 -0.082 0.000 0.828 245 R N 2.145 122.546 120.500 -0.164 0.000 2.246 245 R HA 0.511 4.853 4.340 0.004 0.000 0.332 245 R C -0.384 175.828 176.300 -0.146 0.000 0.974 245 R CA -0.325 55.682 56.100 -0.154 0.000 0.837 245 R CB 0.938 31.106 30.300 -0.220 0.000 1.145 245 R HN 0.402 nan 8.270 nan 0.000 0.467 246 S N 1.073 116.715 115.700 -0.096 0.000 2.536 246 S HA 0.855 5.328 4.470 0.004 0.000 0.298 246 S C -0.221 174.345 174.600 -0.058 0.000 1.083 246 S CA -0.533 57.618 58.200 -0.080 0.000 0.995 246 S CB 2.142 65.307 63.200 -0.059 0.000 1.058 246 S HN 0.904 nan 8.310 nan 0.000 0.488 247 G N 1.184 109.955 108.800 -0.049 0.000 2.719 247 G HA2 -0.145 3.817 3.960 0.004 0.000 0.686 247 G HA3 -0.145 3.817 3.960 0.004 0.000 0.686 247 G C 0.374 175.256 174.900 -0.030 0.000 1.201 247 G CA -0.315 44.769 45.100 -0.028 0.000 0.768 247 G HN 0.627 nan 8.290 nan 0.000 0.629 248 T N 1.521 116.070 114.554 -0.008 0.000 2.665 248 T HA -0.060 4.293 4.350 0.004 0.000 0.268 248 T C 2.957 177.661 174.700 0.007 0.000 1.035 248 T CA 3.125 65.227 62.100 0.003 0.000 1.151 248 T CB -0.492 68.390 68.868 0.024 0.000 0.862 248 T HN 1.750 nan 8.240 nan 0.000 0.438 249 A N 1.669 124.494 122.820 0.008 0.000 1.873 249 A HA -0.009 4.314 4.320 0.004 0.000 0.218 249 A C 2.692 180.285 177.584 0.014 0.000 1.193 249 A CA 2.277 54.322 52.037 0.013 0.000 0.629 249 A CB -1.311 17.694 19.000 0.008 0.000 0.826 249 A HN 0.553 nan 8.150 nan 0.000 0.447 250 A N -0.475 122.344 122.820 -0.001 0.000 1.902 250 A HA -0.049 4.273 4.320 0.004 0.000 0.217 250 A C 2.144 179.734 177.584 0.011 0.000 1.181 250 A CA 1.515 53.551 52.037 -0.002 0.000 0.623 250 A CB -0.597 18.385 19.000 -0.031 0.000 0.818 250 A HN 0.519 nan 8.150 nan 0.000 0.443 251 I N -1.224 119.332 120.570 -0.023 0.000 2.252 251 I HA -0.228 3.944 4.170 0.004 0.000 0.245 251 I C 2.715 178.919 176.117 0.146 0.000 1.102 251 I CA 1.472 62.760 61.300 -0.020 0.000 1.385 251 I CB -0.308 37.581 38.000 -0.185 0.000 1.064 251 I HN 0.344 nan 8.210 nan 0.000 0.414 252 R N 1.063 121.623 120.500 0.101 0.000 2.081 252 R HA -0.182 4.160 4.340 0.004 0.000 0.235 252 R C 2.146 178.518 176.300 0.121 0.000 1.131 252 R CA 1.567 57.742 56.100 0.125 0.000 0.960 252 R CB -0.046 30.298 30.300 0.073 0.000 0.856 252 R HN 0.416 nan 8.270 nan 0.000 0.436 253 E N -0.475 119.776 120.200 0.085 0.000 2.106 253 E HA -0.215 4.137 4.350 0.004 0.000 0.192 253 E C 1.777 178.408 176.600 0.050 0.000 0.984 253 E CA 1.106 57.540 56.400 0.057 0.000 0.806 253 E CB -0.237 29.488 29.700 0.042 0.000 0.750 253 E HN 0.311 nan 8.360 nan 0.000 0.458 254 F N 0.864 120.765 119.950 -0.081 0.000 2.102 254 F HA -0.249 4.280 4.527 0.003 0.000 0.298 254 F C 1.926 177.596 175.800 -0.216 0.000 1.105 254 F CA 1.559 59.448 58.000 -0.185 0.000 1.239 254 F CB -0.400 38.411 39.000 -0.316 0.000 0.991 254 F HN -0.048 nan 8.300 nan 0.000 0.474 255 Y N -0.086 120.217 120.300 0.005 0.000 2.314 255 Y HA -0.021 4.532 4.550 0.005 0.000 0.293 255 Y C 2.573 178.407 175.900 -0.109 0.000 1.129 255 Y CA 0.947 59.000 58.100 -0.078 0.000 1.201 255 Y CB -0.909 37.610 38.460 0.099 0.000 0.999 255 Y HN 0.169 nan 8.280 nan 0.000 0.541 256 A N 0.616 123.477 122.820 0.067 0.000 1.908 256 A HA -0.250 4.072 4.320 0.004 0.000 0.218 256 A C 1.858 179.411 177.584 -0.051 0.000 1.181 256 A CA 2.272 54.321 52.037 0.020 0.000 0.627 256 A CB -0.773 18.241 19.000 0.023 0.000 0.818 256 A HN 0.474 nan 8.150 nan 0.000 0.445 257 N N -0.003 118.627 118.700 -0.118 0.000 2.171 257 N HA -0.056 4.686 4.740 0.004 0.000 0.184 257 N C 1.813 177.192 175.510 -0.220 0.000 1.021 257 N CA 1.461 54.417 53.050 -0.156 0.000 0.854 257 N CB -0.256 38.128 38.487 -0.171 0.000 0.994 257 N HN 0.382 nan 8.380 nan 0.000 0.426 258 S N 0.227 115.715 115.700 -0.354 0.000 2.419 258 S HA 0.031 4.503 4.470 0.004 0.000 0.233 258 S C 1.422 175.922 174.600 -0.168 0.000 1.016 258 S CA 0.663 58.650 58.200 -0.356 0.000 0.974 258 S CB -0.135 62.742 63.200 -0.537 0.000 0.786 258 S HN 0.285 nan 8.310 nan 0.000 0.492 259 L N 0.735 121.902 121.223 -0.092 0.000 2.629 259 L HA 0.178 4.520 4.340 0.004 0.000 0.230 259 L C 1.780 178.624 176.870 -0.043 0.000 1.151 259 L CA 0.038 54.856 54.840 -0.037 0.000 0.924 259 L CB -0.123 41.940 42.059 0.006 0.000 1.137 259 L HN 0.050 nan 8.230 nan 0.000 0.457 260 K N 0.736 121.096 120.400 -0.068 0.000 2.209 260 K HA 0.041 4.363 4.320 0.004 0.000 0.204 260 K C 0.645 177.221 176.600 -0.040 0.000 1.048 260 K CA 0.942 57.198 56.287 -0.051 0.000 0.940 260 K CB -0.017 32.449 32.500 -0.058 0.000 0.729 260 K HN 0.301 nan 8.250 nan 0.000 0.451 261 L N 1.240 122.433 121.223 -0.050 0.000 2.342 261 L HA 0.336 4.678 4.340 0.004 0.000 0.271 261 L C -2.422 174.455 176.870 0.012 0.000 1.008 261 L CA -2.430 52.399 54.840 -0.019 0.000 0.818 261 L CB 1.561 43.599 42.059 -0.036 0.000 1.296 261 L HN -0.248 nan 8.230 nan 0.000 0.427 262 P HA 0.192 nan 4.420 nan 0.000 0.267 262 P C -1.081 176.280 177.300 0.101 0.000 1.209 262 P CA 0.208 63.341 63.100 0.056 0.000 0.763 262 P CB 0.438 32.168 31.700 0.050 0.000 0.816 263 L N 2.529 123.806 121.223 0.090 0.000 2.329 263 L HA 0.679 5.022 4.340 0.004 0.000 0.279 263 L C 0.247 177.176 176.870 0.099 0.000 1.014 263 L CA -0.944 53.976 54.840 0.133 0.000 0.814 263 L CB 1.881 44.015 42.059 0.126 0.000 1.257 263 L HN 0.286 nan 8.230 nan 0.000 0.424 264 A N 4.017 126.903 122.820 0.109 0.000 2.273 264 A HA 0.679 5.001 4.320 0.004 0.000 0.320 264 A C -0.557 177.086 177.584 0.097 0.000 1.358 264 A CA -0.434 51.648 52.037 0.075 0.000 0.910 264 A CB 0.588 19.620 19.000 0.053 0.000 1.159 264 A HN 0.403 nan 8.150 nan 0.000 0.526 265 V N 2.912 122.884 119.914 0.097 0.000 2.483 265 V HA 0.554 4.676 4.120 0.004 0.000 0.295 265 V C -0.229 175.941 176.094 0.127 0.000 1.035 265 V CA -0.529 61.861 62.300 0.150 0.000 0.896 265 V CB 1.562 33.462 31.823 0.129 0.000 0.986 265 V HN 0.862 nan 8.190 nan 0.000 0.447 266 E N 3.832 124.144 120.200 0.187 0.000 2.278 266 E HA 0.420 4.772 4.350 0.004 0.000 0.272 266 E C -1.249 175.477 176.600 0.210 0.000 0.890 266 E CA -0.640 55.845 56.400 0.141 0.000 0.770 266 E CB 2.833 32.588 29.700 0.091 0.000 1.212 266 E HN 0.511 nan 8.360 nan 0.000 0.415 267 L N 2.034 123.347 121.223 0.151 0.000 2.410 267 L HA 0.097 4.439 4.340 0.004 0.000 0.273 267 L C 1.606 178.563 176.870 0.144 0.000 1.152 267 L CA 0.385 55.334 54.840 0.182 0.000 0.855 267 L CB 0.340 42.440 42.059 0.069 0.000 1.129 267 L HN 0.683 nan 8.230 nan 0.000 0.463 268 T N -1.098 113.555 114.554 0.166 0.000 3.040 268 T HA 0.227 4.579 4.350 0.004 0.000 0.250 268 T C 0.545 175.290 174.700 0.075 0.000 1.058 268 T CA -0.067 62.091 62.100 0.097 0.000 0.988 268 T CB 0.471 69.386 68.868 0.078 0.000 0.993 268 T HN 0.619 nan 8.240 nan 0.000 0.519 269 Q N 0.588 120.443 119.800 0.092 0.000 2.707 269 Q HA 0.312 4.654 4.340 0.004 0.000 0.307 269 Q C -1.314 174.721 176.000 0.059 0.000 0.934 269 Q CA -1.136 54.706 55.803 0.065 0.000 0.753 269 Q CB 1.864 30.640 28.738 0.065 0.000 1.478 269 Q HN 0.570 nan 8.270 nan 0.000 0.458 270 E N 0.289 120.511 120.200 0.036 0.000 2.398 270 E HA 0.217 4.569 4.350 0.004 0.000 0.263 270 E C -0.541 176.077 176.600 0.029 0.000 1.046 270 E CA -0.311 56.100 56.400 0.018 0.000 0.908 270 E CB 0.618 30.323 29.700 0.007 0.000 0.963 270 E HN 0.154 nan 8.360 nan 0.000 0.431 271 V N 2.640 122.554 119.914 0.000 0.000 2.686 271 V HA 0.114 4.236 4.120 0.004 0.000 0.295 271 V C 0.272 176.365 176.094 -0.002 0.000 1.055 271 V CA -0.196 62.104 62.300 -0.000 0.000 1.050 271 V CB 0.750 32.521 31.823 -0.087 0.000 0.984 271 V HN 0.590 nan 8.190 nan 0.000 0.482 272 R N 3.131 123.639 120.500 0.014 0.000 2.265 272 R HA 0.723 5.065 4.340 0.004 0.000 0.328 272 R C -0.404 175.882 176.300 -0.024 0.000 0.969 272 R CA 0.018 56.115 56.100 -0.006 0.000 0.832 272 R CB 1.524 31.822 30.300 -0.004 0.000 1.139 272 R HN 0.895 nan 8.270 nan 0.000 0.457 273 A N 2.009 124.807 122.820 -0.036 0.000 2.374 273 A HA 0.795 5.117 4.320 0.004 0.000 0.305 273 A C -1.379 176.180 177.584 -0.040 0.000 1.053 273 A CA -0.791 51.215 52.037 -0.052 0.000 0.726 273 A CB 1.727 20.670 19.000 -0.094 0.000 1.229 273 A HN 0.492 nan 8.150 nan 0.000 0.431 274 V N 1.690 121.589 119.914 -0.026 0.000 3.098 274 V HA 0.665 4.788 4.120 0.004 0.000 0.294 274 V C 0.524 176.622 176.094 0.008 0.000 1.351 274 V CA 0.864 63.157 62.300 -0.011 0.000 0.999 274 V CB 1.298 33.121 31.823 0.000 0.000 1.104 274 V HN 3.042 nan 8.190 nan 0.000 0.438 275 A N 4.899 127.724 122.820 0.008 0.000 5.295 275 A HA -0.233 4.089 4.320 0.004 0.000 0.313 275 A C 0.628 178.229 177.584 0.029 0.000 1.912 275 A CA 1.624 53.676 52.037 0.026 0.000 0.714 275 A CB -1.673 17.356 19.000 0.048 0.000 1.319 275 A HN 1.472 nan 8.150 nan 0.000 0.375 276 N N 2.001 120.747 118.700 0.077 0.000 2.338 276 N HA 0.317 5.059 4.740 0.004 0.000 0.251 276 N C -0.479 175.174 175.510 0.238 0.000 1.199 276 N CA 0.568 53.691 53.050 0.121 0.000 0.879 276 N CB 0.755 39.328 38.487 0.144 0.000 1.159 276 N HN 0.675 nan 8.380 nan 0.000 0.514 277 E N 0.078 120.391 120.200 0.188 0.000 2.369 277 E HA 0.805 5.157 4.350 0.004 0.000 0.270 277 E C -1.082 175.610 176.600 0.154 0.000 0.909 277 E CA -1.033 55.533 56.400 0.278 0.000 0.775 277 E CB 2.520 32.388 29.700 0.281 0.000 1.270 277 E HN 0.096 nan 8.360 nan 0.000 0.445 278 A N 0.760 123.696 122.820 0.193 0.000 2.549 278 A HA 0.856 5.178 4.320 0.004 0.000 0.297 278 A C -1.645 175.914 177.584 -0.041 0.000 1.061 278 A CA -0.408 51.674 52.037 0.075 0.000 0.690 278 A CB 1.813 20.899 19.000 0.143 0.000 1.287 278 A HN 0.570 nan 8.150 nan 0.000 0.402 279 A N 0.831 123.620 122.820 -0.052 0.000 2.449 279 A HA 0.956 5.278 4.320 0.004 0.000 0.302 279 A C -1.025 176.624 177.584 0.109 0.000 1.048 279 A CA -0.502 51.472 52.037 -0.104 0.000 0.708 279 A CB 0.852 19.725 19.000 -0.212 0.000 1.274 279 A HN 1.982 nan 8.150 nan 0.000 0.410 280 F N -0.669 119.243 119.950 -0.064 0.000 2.641 280 F HA 0.851 5.381 4.527 0.004 0.000 0.308 280 F C -0.182 175.743 175.800 0.208 0.000 1.105 280 F CA -1.077 56.931 58.000 0.014 0.000 0.964 280 F CB 1.259 40.210 39.000 -0.083 0.000 1.294 280 F HN 0.821 nan 8.300 nan 0.000 0.442 281 A N 2.765 125.791 122.820 0.344 0.000 2.312 281 A HA 0.939 5.261 4.320 0.004 0.000 0.326 281 A C -1.136 176.742 177.584 0.490 0.000 1.172 281 A CA -0.525 51.683 52.037 0.285 0.000 0.821 281 A CB 0.476 19.559 19.000 0.139 0.000 1.166 281 A HN 1.358 nan 8.150 nan 0.000 0.493 282 F N 0.769 120.791 119.950 0.119 0.000 2.858 282 F HA 0.741 5.271 4.527 0.005 0.000 0.319 282 F C -1.240 174.609 175.800 0.082 0.000 1.166 282 F CA -1.405 56.677 58.000 0.138 0.000 0.899 282 F CB 1.110 40.266 39.000 0.260 0.000 1.332 282 F HN 0.554 nan 8.300 nan 0.000 0.461 283 I N 0.802 121.428 120.570 0.093 0.000 2.689 283 I HA 0.838 5.011 4.170 0.004 0.000 0.299 283 I C -1.539 174.640 176.117 0.105 0.000 1.059 283 I CA -1.437 59.830 61.300 -0.056 0.000 1.055 283 I CB 1.342 39.322 38.000 -0.033 0.000 1.243 283 I HN 0.566 nan 8.210 nan 0.000 0.425 284 V N 3.634 123.562 119.914 0.023 0.000 2.443 284 V HA 0.528 4.650 4.120 0.004 0.000 0.293 284 V C 0.052 176.163 176.094 0.027 0.000 1.021 284 V CA -0.218 62.163 62.300 0.136 0.000 0.848 284 V CB 1.555 33.506 31.823 0.214 0.000 0.998 284 V HN 0.909 nan 8.190 nan 0.000 0.424 285 S N 5.418 121.138 115.700 0.033 0.000 2.503 285 S HA 0.956 5.428 4.470 0.004 0.000 0.301 285 S C -0.758 173.854 174.600 0.020 0.000 1.087 285 S CA -0.530 57.600 58.200 -0.116 0.000 1.042 285 S CB 1.541 64.697 63.200 -0.074 0.000 1.043 285 S HN 0.709 nan 8.310 nan 0.000 0.489 286 F N -0.667 119.302 119.950 0.031 0.000 2.741 286 F HA 0.730 5.259 4.527 0.004 0.000 0.313 286 F C -0.996 174.837 175.800 0.055 0.000 1.153 286 F CA -1.136 56.889 58.000 0.041 0.000 0.931 286 F CB 1.138 40.165 39.000 0.046 0.000 1.335 286 F HN 0.521 nan 8.300 nan 0.000 0.460 287 E N 0.722 121.146 120.200 0.374 0.000 2.222 287 E HA 0.502 4.854 4.350 0.004 0.000 0.267 287 E C -2.399 174.407 176.600 0.343 0.000 0.884 287 E CA -0.867 55.695 56.400 0.269 0.000 0.764 287 E CB 2.432 32.210 29.700 0.129 0.000 1.169 287 E HN 0.727 nan 8.360 nan 0.000 0.413 288 Y N 3.776 124.185 120.300 0.181 0.000 2.361 288 Y HA 0.149 4.701 4.550 0.003 0.000 0.328 288 Y C -0.748 175.198 175.900 0.077 0.000 1.044 288 Y CA -0.601 57.572 58.100 0.122 0.000 1.085 288 Y CB 1.297 39.843 38.460 0.145 0.000 1.194 288 Y HN 0.600 nan 8.280 nan 0.000 0.438 289 Q N 4.498 124.197 119.800 -0.168 0.000 2.435 289 Q HA -0.230 4.112 4.340 0.004 0.000 0.312 289 Q C 1.156 177.188 176.000 0.053 0.000 1.333 289 Q CA 1.674 57.442 55.803 -0.059 0.000 0.883 289 Q CB -1.566 27.198 28.738 0.044 0.000 1.170 289 Q HN 1.514 nan 8.270 nan 0.000 0.443 290 G N -0.090 108.735 108.800 0.042 0.000 2.184 290 G HA2 -0.388 3.575 3.960 0.004 0.000 0.264 290 G HA3 -0.388 3.575 3.960 0.004 0.000 0.264 290 G C 0.142 175.084 174.900 0.069 0.000 0.975 290 G CA 0.594 45.722 45.100 0.047 0.000 0.642 290 G HN 0.438 nan 8.290 nan 0.000 0.536 291 R N 0.877 121.445 120.500 0.115 0.000 2.229 291 R HA 0.500 4.842 4.340 0.004 0.000 0.332 291 R C 0.113 176.468 176.300 0.092 0.000 0.989 291 R CA -0.662 55.498 56.100 0.100 0.000 0.842 291 R CB 0.367 30.739 30.300 0.120 0.000 1.119 291 R HN 0.204 nan 8.270 nan 0.000 0.456 292 K N 2.611 123.028 120.400 0.028 0.000 2.249 292 K HA 0.223 4.545 4.320 0.004 0.000 0.280 292 K C -0.619 175.908 176.600 -0.121 0.000 1.033 292 K CA -0.091 56.174 56.287 -0.036 0.000 0.946 292 K CB 1.716 34.193 32.500 -0.038 0.000 1.005 292 K HN 0.505 nan 8.250 nan 0.000 0.469 293 T N 1.026 115.386 114.554 -0.323 0.000 2.900 293 T HA 0.374 4.726 4.350 0.004 0.000 0.295 293 T C -0.995 173.386 174.700 -0.531 0.000 1.044 293 T CA -0.707 61.133 62.100 -0.434 0.000 0.995 293 T CB 1.782 70.300 68.868 -0.584 0.000 1.072 293 T HN 0.178 nan 8.240 nan 0.000 0.473 294 V N 2.870 122.615 119.914 -0.282 0.000 2.409 294 V HA 0.428 4.550 4.120 0.004 0.000 0.290 294 V C -0.336 175.713 176.094 -0.074 0.000 1.017 294 V CA -0.772 61.411 62.300 -0.194 0.000 0.841 294 V CB 1.602 33.359 31.823 -0.111 0.000 1.003 294 V HN 0.737 nan 8.190 nan 0.000 0.426 295 V N 3.711 123.540 119.914 -0.142 0.000 2.481 295 V HA 0.753 4.876 4.120 0.004 0.000 0.286 295 V C 0.563 176.542 176.094 -0.191 0.000 1.042 295 V CA -0.275 61.938 62.300 -0.146 0.000 0.928 295 V CB 1.733 33.393 31.823 -0.272 0.000 0.986 295 V HN 0.963 nan 8.190 nan 0.000 0.462 296 A N 7.244 129.986 122.820 -0.128 0.000 2.664 296 A HA 0.823 5.145 4.320 0.004 0.000 0.338 296 A C -2.729 174.714 177.584 -0.234 0.000 1.280 296 A CA -1.330 50.589 52.037 -0.197 0.000 0.809 296 A CB 0.446 19.417 19.000 -0.048 0.000 1.114 296 A HN 0.647 nan 8.150 nan 0.000 0.479 297 P HA 0.709 nan 4.420 nan 0.000 0.307 297 P C -0.667 176.473 177.300 -0.268 0.000 1.307 297 P CA -0.768 62.174 63.100 -0.263 0.000 0.814 297 P CB 1.186 32.759 31.700 -0.212 0.000 1.311 298 I N 0.434 120.994 120.570 -0.017 0.000 2.447 298 I HA 0.307 4.480 4.170 0.004 0.000 0.287 298 I C -0.670 175.469 176.117 0.038 0.000 1.023 298 I CA -0.525 60.783 61.300 0.014 0.000 1.083 298 I CB 1.650 39.665 38.000 0.024 0.000 1.245 298 I HN 0.106 nan 8.210 nan 0.000 0.434 299 D N 4.010 124.314 120.400 -0.160 0.000 2.229 299 D HA 0.331 4.973 4.640 0.004 0.000 0.249 299 D C -0.611 175.558 176.300 -0.219 0.000 1.027 299 D CA 0.133 53.992 54.000 -0.234 0.000 0.923 299 D CB 1.111 41.487 40.800 -0.706 0.000 1.174 299 D HN 0.321 nan 8.370 nan 0.000 0.443 300 H N 2.351 121.436 119.070 0.025 0.000 2.727 300 H HA 0.302 4.860 4.556 0.003 0.000 0.330 300 H C -1.345 174.214 175.328 0.385 0.000 0.986 300 H CA -0.480 55.647 56.048 0.131 0.000 1.251 300 H CB 0.149 29.971 29.762 0.100 0.000 1.493 300 H HN 0.137 nan 8.280 nan 0.000 0.515 301 F N 3.288 123.417 119.950 0.299 0.000 2.450 301 F HA 0.486 5.015 4.527 0.004 0.000 0.332 301 F C 0.588 176.552 175.800 0.273 0.000 1.093 301 F CA -0.822 57.281 58.000 0.170 0.000 1.003 301 F CB 1.412 40.465 39.000 0.090 0.000 1.151 301 F HN 0.422 nan 8.300 nan 0.000 0.474 302 R N 2.676 123.308 120.500 0.220 0.000 2.599 302 R HA 0.652 4.994 4.340 0.004 0.000 0.295 302 R C -1.907 174.429 176.300 0.060 0.000 0.963 302 R CA -0.387 55.860 56.100 0.245 0.000 0.883 302 R CB 1.096 31.480 30.300 0.141 0.000 1.171 302 R HN 0.422 nan 8.270 nan 0.000 0.450 303 F N 2.048 122.049 119.950 0.084 0.000 2.523 303 F HA 0.397 4.925 4.527 0.002 0.000 0.329 303 F C 0.711 176.538 175.800 0.046 0.000 1.061 303 F CA -0.731 57.302 58.000 0.055 0.000 0.967 303 F CB 1.611 40.664 39.000 0.088 0.000 1.218 303 F HN 0.597 nan 8.300 nan 0.000 0.480 304 N N -0.514 118.314 118.700 0.214 0.000 2.604 304 N HA 0.399 5.141 4.740 0.004 0.000 0.297 304 N C 0.940 176.524 175.510 0.122 0.000 1.266 304 N CA -0.509 52.618 53.050 0.128 0.000 0.961 304 N CB 1.145 39.674 38.487 0.071 0.000 1.166 304 N HN 0.681 nan 8.380 nan 0.000 0.601 305 G N -1.118 107.723 108.800 0.069 0.000 2.498 305 G HA2 -0.141 3.822 3.960 0.004 0.000 0.219 305 G HA3 -0.141 3.822 3.960 0.004 0.000 0.219 305 G C 1.072 175.983 174.900 0.019 0.000 1.119 305 G CA 0.645 45.768 45.100 0.039 0.000 0.766 305 G HN 0.708 nan 8.290 nan 0.000 0.552 306 A N -0.276 122.565 122.820 0.036 0.000 2.278 306 A HA 0.492 4.814 4.320 0.004 0.000 0.212 306 A C 1.976 179.578 177.584 0.030 0.000 1.213 306 A CA 1.096 53.143 52.037 0.017 0.000 0.840 306 A CB -0.440 18.576 19.000 0.027 0.000 0.866 306 A HN 1.455 nan 8.150 nan 0.000 0.489 307 G N -0.461 108.395 108.800 0.094 0.000 2.153 307 G HA2 -0.242 3.720 3.960 0.004 0.000 0.252 307 G HA3 -0.242 3.720 3.960 0.004 0.000 0.252 307 G C 0.090 175.293 174.900 0.504 0.000 0.994 307 G CA 0.596 45.858 45.100 0.270 0.000 0.698 307 G HN 0.401 nan 8.290 nan 0.000 0.521 308 K N 0.084 120.631 120.400 0.245 0.000 2.123 308 K HA 0.595 4.918 4.320 0.004 0.000 0.259 308 K C 0.519 177.021 176.600 -0.163 0.000 0.960 308 K CA -0.807 55.514 56.287 0.057 0.000 0.872 308 K CB 2.076 34.589 32.500 0.022 0.000 1.079 308 K HN 0.075 nan 8.250 nan 0.000 0.440 309 V N 3.106 122.704 119.914 -0.526 0.000 2.508 309 V HA -0.000 4.122 4.120 0.004 0.000 0.281 309 V C 1.443 177.337 176.094 -0.333 0.000 1.041 309 V CA -0.131 61.675 62.300 -0.822 0.000 1.016 309 V CB 0.756 31.739 31.823 -1.400 0.000 0.984 309 V HN 0.662 nan 8.190 nan 0.000 0.478 310 V N 1.400 121.180 119.914 -0.224 0.000 3.621 310 V HA 0.375 4.498 4.120 0.004 0.000 0.263 310 V C 0.678 176.742 176.094 -0.051 0.000 1.272 310 V CA 0.560 62.820 62.300 -0.067 0.000 1.080 310 V CB 0.699 32.506 31.823 -0.027 0.000 0.816 310 V HN 0.689 nan 8.190 nan 0.000 0.451 311 S N 1.011 116.648 115.700 -0.104 0.000 2.572 311 S HA 0.726 5.199 4.470 0.004 0.000 0.274 311 S C -1.188 173.353 174.600 -0.098 0.000 1.150 311 S CA -0.461 57.700 58.200 -0.065 0.000 0.944 311 S CB 1.681 64.859 63.200 -0.037 0.000 1.071 311 S HN 0.308 nan 8.310 nan 0.000 0.479 312 M N 5.090 124.666 119.600 -0.042 0.000 2.106 312 M HA 0.487 4.969 4.480 0.004 0.000 0.288 312 M C -1.664 174.683 176.300 0.079 0.000 0.941 312 M CA -0.148 55.151 55.300 -0.002 0.000 0.934 312 M CB 1.215 33.834 32.600 0.032 0.000 1.551 312 M HN 0.779 nan 8.290 nan 0.000 0.437 313 R N 2.910 123.507 120.500 0.160 0.000 2.409 313 R HA 0.747 5.089 4.340 0.004 0.000 0.313 313 R C -0.556 175.861 176.300 0.195 0.000 0.953 313 R CA -0.581 55.588 56.100 0.115 0.000 0.849 313 R CB 1.832 32.157 30.300 0.042 0.000 1.171 313 R HN 0.736 nan 8.270 nan 0.000 0.458 314 A N 4.565 127.517 122.820 0.219 0.000 2.260 314 A HA 0.329 4.651 4.320 0.004 0.000 0.312 314 A C -0.442 177.304 177.584 0.271 0.000 1.321 314 A CA -0.503 51.740 52.037 0.344 0.000 0.928 314 A CB 0.331 19.656 19.000 0.542 0.000 1.158 314 A HN 0.726 nan 8.150 nan 0.000 0.542 315 L N 4.796 126.161 121.223 0.236 0.000 2.262 315 L HA 0.737 5.079 4.340 0.004 0.000 0.288 315 L C -1.290 175.717 176.870 0.229 0.000 1.035 315 L CA -0.518 54.398 54.840 0.127 0.000 0.820 315 L CB 0.173 42.282 42.059 0.083 0.000 1.204 315 L HN 0.758 nan 8.230 nan 0.000 0.424 316 F N 2.438 122.392 119.950 0.007 0.000 2.672 316 F HA 0.821 5.350 4.527 0.003 0.000 0.311 316 F C -0.365 175.429 175.800 -0.010 0.000 1.113 316 F CA -0.699 57.294 58.000 -0.011 0.000 0.996 316 F CB 0.621 39.608 39.000 -0.021 0.000 1.286 316 F HN 0.343 nan 8.300 nan 0.000 0.441 317 G N 1.143 109.978 108.800 0.057 0.000 3.108 317 G HA2 0.453 4.415 3.960 0.004 0.000 0.268 317 G HA3 0.453 4.415 3.960 0.004 0.000 0.268 317 G C 0.119 175.045 174.900 0.044 0.000 1.361 317 G CA -0.299 44.782 45.100 -0.032 0.000 1.047 317 G HN 0.951 nan 8.290 nan 0.000 0.540 318 E N -0.175 120.022 120.200 -0.005 0.000 2.097 318 E HA -0.206 4.146 4.350 0.004 0.000 0.196 318 E C 1.517 178.072 176.600 -0.075 0.000 1.000 318 E CA 1.054 57.444 56.400 -0.016 0.000 0.804 318 E CB -0.112 29.572 29.700 -0.026 0.000 0.740 318 E HN 0.194 nan 8.360 nan 0.000 0.454 319 K N 0.675 121.034 120.400 -0.070 0.000 2.442 319 K HA -0.049 4.273 4.320 0.004 0.000 0.198 319 K C 0.717 177.176 176.600 -0.236 0.000 1.042 319 K CA 0.940 57.160 56.287 -0.112 0.000 0.958 319 K CB -0.240 32.242 32.500 -0.030 0.000 0.766 319 K HN 0.334 nan 8.250 nan 0.000 0.474 320 N N -0.024 118.581 118.700 -0.159 0.000 2.270 320 N HA 0.142 4.884 4.740 0.004 0.000 0.198 320 N C -0.284 175.060 175.510 -0.277 0.000 1.117 320 N CA -0.019 52.966 53.050 -0.109 0.000 0.845 320 N CB 0.548 39.108 38.487 0.121 0.000 0.980 320 N HN 0.013 nan 8.380 nan 0.000 0.486 321 I N 1.567 121.896 120.570 -0.401 0.000 2.371 321 I HA 0.217 4.389 4.170 0.004 0.000 0.282 321 I C -0.706 175.172 176.117 -0.398 0.000 1.031 321 I CA -0.642 60.516 61.300 -0.238 0.000 1.180 321 I CB 0.310 38.286 38.000 -0.039 0.000 1.336 321 I HN 0.093 nan 8.210 nan 0.000 0.467 322 H N 3.827 122.861 119.070 -0.060 0.000 2.533 322 H HA 0.689 5.247 4.556 0.003 0.000 0.343 322 H C 0.068 175.345 175.328 -0.085 0.000 1.160 322 H CA -0.824 55.187 56.048 -0.060 0.000 1.218 322 H CB 1.244 30.970 29.762 -0.061 0.000 1.566 322 H HN 0.612 nan 8.280 nan 0.000 0.522 323 A N 1.073 123.928 122.820 0.059 0.000 2.363 323 A HA 0.452 4.774 4.320 0.004 0.000 0.270 323 A C 1.499 179.079 177.584 -0.008 0.000 1.121 323 A CA 0.148 52.187 52.037 0.004 0.000 0.800 323 A CB -0.068 18.938 19.000 0.009 0.000 1.052 323 A HN 0.960 nan 8.150 nan 0.000 0.493 324 G N 1.470 110.244 108.800 -0.044 0.000 2.411 324 G HA2 0.466 4.428 3.960 0.004 0.000 0.213 324 G HA3 0.466 4.428 3.960 0.004 0.000 0.213 324 G C 0.961 175.845 174.900 -0.027 0.000 1.166 324 G CA 1.044 46.114 45.100 -0.050 0.000 0.802 324 G HN 2.389 nan 8.290 nan 0.000 0.533 325 A N 0.000 122.810 122.820 -0.017 0.000 2.254 325 A HA 0.000 4.322 4.320 0.004 0.000 0.244 325 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 325 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486