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 1v4l_1_B DATA FIRST_RESID 201 DATA SEQUENCE GFCcPLGWSS YDEHcYQVFQ QKMNWEDAEK FcTQQHRGSH LVSFHSSEEV DATA SEQUENCE DFVVSKTSPI LKHDFVWMGL SNVWNECAKE WSDGTKLDYK AWSGQSDcIT DATA SEQUENCE SKTTDNQWLS MDcSSKRYVV cKFQA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 201 G C 0.000 174.912 174.900 0.020 0.000 0.946 201 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 202 F N 0.794 120.743 119.950 -0.003 0.000 2.394 202 F HA 0.432 4.959 4.527 0.001 0.000 0.340 202 F C 1.118 176.925 175.800 0.011 0.000 1.105 202 F CA -0.895 57.108 58.000 0.005 0.000 1.124 202 F CB 1.150 40.149 39.000 -0.001 0.000 1.145 202 F HN 0.482 nan 8.300 nan 0.000 0.505 203 C N 0.958 120.398 119.300 0.234 0.000 2.347 203 C HA 0.555 5.015 4.460 0.001 0.000 0.366 203 C C 0.046 175.113 174.990 0.129 0.000 1.241 203 C CA -1.241 57.866 59.018 0.148 0.000 2.360 203 C CB 0.583 28.397 27.740 0.124 0.000 2.290 203 C HN 0.765 nan 8.230 nan 0.000 0.587 204 c N 1.816 120.497 118.600 0.134 0.000 2.366 204 c HA 0.600 5.170 4.570 0.001 0.000 0.345 204 c C -1.951 172.267 174.090 0.214 0.000 1.209 204 c CA -0.449 55.971 56.329 0.152 0.000 2.050 204 c CB 0.193 42.820 42.510 0.195 0.000 2.359 204 c HN 0.739 nan 8.230 nan 0.000 0.527 205 P HA 0.195 nan 4.420 nan 0.000 0.274 205 P C -0.334 177.217 177.300 0.418 0.000 1.246 205 P CA -0.555 62.714 63.100 0.283 0.000 0.795 205 P CB 0.354 32.201 31.700 0.245 0.000 1.006 206 L N 1.404 122.803 121.223 0.293 0.000 2.700 206 L HA 0.053 4.394 4.340 0.001 0.000 0.276 206 L C 1.225 178.265 176.870 0.282 0.000 1.200 206 L CA 1.586 56.566 54.840 0.233 0.000 0.951 206 L CB -0.942 41.209 42.059 0.153 0.000 1.226 206 L HN 0.840 nan 8.230 nan 0.000 0.489 207 G N 2.717 111.616 108.800 0.165 0.000 2.307 207 G HA2 -0.244 3.716 3.960 0.001 0.000 0.210 207 G HA3 -0.244 3.716 3.960 0.001 0.000 0.210 207 G C -0.448 174.342 174.900 -0.184 0.000 1.005 207 G CA -0.129 44.942 45.100 -0.048 0.000 0.634 207 G HN 0.590 nan 8.290 nan 0.000 0.496 208 W N 1.646 123.012 121.300 0.110 0.000 2.448 208 W HA 0.783 5.443 4.660 0.000 0.000 0.339 208 W C 0.324 176.930 176.519 0.144 0.000 1.124 208 W CA -0.422 57.007 57.345 0.139 0.000 1.262 208 W CB 1.618 31.192 29.460 0.190 0.000 1.251 208 W HN 0.129 nan 8.180 nan 0.000 0.597 209 S N 0.917 116.875 115.700 0.430 0.000 2.503 209 S HA 0.478 4.949 4.470 0.001 0.000 0.301 209 S C -0.595 174.328 174.600 0.539 0.000 1.087 209 S CA -0.768 57.681 58.200 0.415 0.000 1.042 209 S CB 1.771 65.183 63.200 0.354 0.000 1.043 209 S HN 0.354 nan 8.310 nan 0.000 0.489 210 S N 1.710 117.631 115.700 0.368 0.000 2.554 210 S HA 0.671 5.142 4.470 0.001 0.000 0.278 210 S C -1.505 173.053 174.600 -0.069 0.000 1.242 210 S CA -0.290 58.041 58.200 0.219 0.000 1.051 210 S CB 0.345 63.616 63.200 0.120 0.000 0.986 210 S HN 0.603 nan 8.310 nan 0.000 0.502 211 Y N 3.982 124.130 120.300 -0.252 0.000 2.436 211 Y HA 0.269 4.819 4.550 0.001 0.000 0.327 211 Y C 0.148 175.952 175.900 -0.159 0.000 1.138 211 Y CA -0.553 57.158 58.100 -0.649 0.000 1.042 211 Y CB 0.852 38.337 38.460 -1.624 0.000 1.302 211 Y HN 0.863 nan 8.280 nan 0.000 0.439 212 D N 2.355 122.061 120.400 -1.157 0.000 3.771 212 D HA -0.310 4.331 4.640 0.001 0.000 0.145 212 D C -0.053 176.112 176.300 -0.226 0.000 0.892 212 D CA 2.084 55.666 54.000 -0.698 0.000 1.080 212 D CB -0.338 40.065 40.800 -0.663 0.000 0.498 212 D HN 0.893 nan 8.370 nan 0.000 0.499 213 E N 0.133 120.358 120.200 0.042 0.000 2.989 213 E HA 0.164 4.514 4.350 0.001 0.000 0.207 213 E C -0.554 176.243 176.600 0.328 0.000 0.989 213 E CA -0.161 56.337 56.400 0.164 0.000 1.186 213 E CB 0.406 30.169 29.700 0.106 0.000 1.141 213 E HN 0.243 nan 8.360 nan 0.000 0.454 214 H N -1.616 117.436 119.070 -0.030 0.000 2.869 214 H HA 0.492 5.048 4.556 0.001 0.000 0.342 214 H C -0.641 174.599 175.328 -0.146 0.000 1.250 214 H CA -1.142 54.820 56.048 -0.142 0.000 1.217 214 H CB 1.112 30.773 29.762 -0.169 0.000 1.917 214 H HN -0.001 nan 8.280 nan 0.000 0.586 215 c N 1.469 119.765 118.600 -0.507 0.000 2.563 215 c HA 0.642 5.212 4.570 0.001 0.000 0.314 215 c C -1.201 172.788 174.090 -0.168 0.000 1.199 215 c CA -0.809 55.321 56.329 -0.332 0.000 1.564 215 c CB -0.332 41.558 42.510 -1.032 0.000 2.173 215 c HN 0.568 nan 8.230 nan 0.000 0.485 216 Y N 0.798 121.368 120.300 0.451 0.000 2.545 216 Y HA 0.678 5.229 4.550 0.001 0.000 0.348 216 Y C 0.006 176.042 175.900 0.227 0.000 1.002 216 Y CA -0.899 57.475 58.100 0.457 0.000 1.039 216 Y CB 1.143 39.827 38.460 0.372 0.000 1.271 216 Y HN 0.495 nan 8.280 nan 0.000 0.467 217 Q N 1.557 121.379 119.800 0.038 0.000 2.268 217 Q HA 0.475 4.815 4.340 0.001 0.000 0.266 217 Q C -1.753 174.009 176.000 -0.398 0.000 1.006 217 Q CA -0.620 54.846 55.803 -0.563 0.000 0.824 217 Q CB 3.214 31.004 28.738 -1.581 0.000 1.306 217 Q HN 0.620 nan 8.270 nan 0.000 0.424 218 V N 4.013 123.669 119.914 -0.430 0.000 2.465 218 V HA 0.440 4.560 4.120 0.001 0.000 0.279 218 V C -0.457 175.362 176.094 -0.458 0.000 1.045 218 V CA -0.115 62.023 62.300 -0.270 0.000 0.938 218 V CB 0.544 32.235 31.823 -0.220 0.000 0.986 218 V HN 0.530 nan 8.190 nan 0.000 0.467 219 F N 3.150 123.032 119.950 -0.112 0.000 2.426 219 F HA 0.381 4.908 4.527 0.001 0.000 0.348 219 F C 1.376 177.164 175.800 -0.020 0.000 1.124 219 F CA -0.519 57.421 58.000 -0.100 0.000 1.008 219 F CB 1.916 40.787 39.000 -0.215 0.000 1.139 219 F HN 0.456 nan 8.300 nan 0.000 0.452 220 Q N 1.645 121.523 119.800 0.130 0.000 2.368 220 Q HA -0.133 4.207 4.340 0.001 0.000 0.210 220 Q C 0.074 176.286 176.000 0.353 0.000 0.982 220 Q CA 0.806 56.714 55.803 0.175 0.000 0.884 220 Q CB -0.241 28.543 28.738 0.078 0.000 0.933 220 Q HN 0.713 nan 8.270 nan 0.000 0.460 221 Q N 1.310 121.234 119.800 0.206 0.000 2.352 221 Q HA 0.162 4.503 4.340 0.001 0.000 0.260 221 Q C -0.097 175.850 176.000 -0.089 0.000 0.976 221 Q CA 0.224 56.061 55.803 0.057 0.000 0.881 221 Q CB 0.638 29.369 28.738 -0.011 0.000 1.235 221 Q HN -0.059 nan 8.270 nan 0.000 0.419 222 K N 4.686 124.940 120.400 -0.242 0.000 2.484 222 K HA 0.280 4.600 4.320 0.001 0.000 0.226 222 K C -0.699 175.790 176.600 -0.185 0.000 1.031 222 K CA -0.150 55.880 56.287 -0.429 0.000 1.026 222 K CB 0.271 32.320 32.500 -0.752 0.000 1.412 222 K HN 0.624 nan 8.250 nan 0.000 0.492 223 M N 0.496 120.047 119.600 -0.081 0.000 2.872 223 M HA 0.455 4.936 4.480 0.001 0.000 0.290 223 M C -0.077 176.336 176.300 0.188 0.000 1.180 223 M CA -1.046 54.266 55.300 0.019 0.000 0.839 223 M CB 0.577 33.170 32.600 -0.013 0.000 1.667 223 M HN 0.293 nan 8.290 nan 0.000 0.512 224 N N -0.380 118.418 118.700 0.162 0.000 2.322 224 N HA 0.097 4.838 4.740 0.001 0.000 0.270 224 N C 0.029 175.557 175.510 0.031 0.000 1.286 224 N CA -0.267 52.929 53.050 0.242 0.000 0.948 224 N CB 0.165 38.728 38.487 0.126 0.000 1.164 224 N HN 0.952 nan 8.380 nan 0.000 0.551 225 W N -0.298 120.703 121.300 -0.498 0.000 2.381 225 W HA -0.053 4.607 4.660 0.000 0.000 0.323 225 W C 2.331 178.590 176.519 -0.435 0.000 1.194 225 W CA 1.914 58.687 57.345 -0.953 0.000 1.296 225 W CB -0.387 28.351 29.460 -1.204 0.000 1.175 225 W HN 0.798 nan 8.180 nan 0.000 0.465 226 E N 0.063 120.349 120.200 0.143 0.000 2.136 226 E HA -0.332 4.018 4.350 0.001 0.000 0.202 226 E C 1.698 178.238 176.600 -0.101 0.000 1.019 226 E CA 2.235 58.700 56.400 0.107 0.000 0.819 226 E CB -0.317 29.453 29.700 0.117 0.000 0.739 226 E HN 0.212 nan 8.360 nan 0.000 0.458 227 D N -0.187 120.162 120.400 -0.085 0.000 2.117 227 D HA -0.118 4.522 4.640 0.001 0.000 0.198 227 D C 1.816 178.052 176.300 -0.106 0.000 0.982 227 D CA 1.351 55.314 54.000 -0.061 0.000 0.828 227 D CB -0.427 40.366 40.800 -0.012 0.000 0.967 227 D HN 0.346 nan 8.370 nan 0.000 0.464 228 A N 0.816 123.495 122.820 -0.235 0.000 1.902 228 A HA -0.207 4.113 4.320 0.001 0.000 0.217 228 A C 2.135 179.522 177.584 -0.328 0.000 1.181 228 A CA 1.895 53.758 52.037 -0.289 0.000 0.623 228 A CB -0.476 18.334 19.000 -0.317 0.000 0.818 228 A HN 0.170 nan 8.150 nan 0.000 0.443 229 E N 0.432 120.296 120.200 -0.559 0.000 2.017 229 E HA -0.211 4.140 4.350 0.001 0.000 0.193 229 E C 1.981 178.476 176.600 -0.176 0.000 0.997 229 E CA 1.970 58.090 56.400 -0.467 0.000 0.804 229 E CB -0.349 28.915 29.700 -0.726 0.000 0.757 229 E HN 0.529 nan 8.360 nan 0.000 0.448 230 K N -0.560 119.759 120.400 -0.135 0.000 2.032 230 K HA -0.271 4.049 4.320 0.001 0.000 0.218 230 K C 2.217 178.799 176.600 -0.029 0.000 1.054 230 K CA 2.074 58.325 56.287 -0.059 0.000 0.941 230 K CB -0.759 31.716 32.500 -0.041 0.000 0.720 230 K HN 0.269 nan 8.250 nan 0.000 0.449 231 F N 1.361 121.202 119.950 -0.181 0.000 2.063 231 F HA -0.420 4.107 4.527 0.001 0.000 0.297 231 F C 2.349 178.015 175.800 -0.223 0.000 1.099 231 F CA 2.060 59.938 58.000 -0.204 0.000 1.220 231 F CB -0.483 38.370 39.000 -0.245 0.000 0.972 231 F HN 0.222 nan 8.300 nan 0.000 0.487 232 c N 0.307 119.020 118.600 0.189 0.000 2.429 232 c HA -0.185 4.385 4.570 0.001 0.000 0.277 232 c C 2.878 176.942 174.090 -0.044 0.000 1.262 232 c CA 1.727 58.121 56.329 0.109 0.000 1.733 232 c CB -1.580 40.977 42.510 0.080 0.000 2.010 232 c HN 0.737 nan 8.230 nan 0.000 0.483 233 T N -0.681 113.805 114.554 -0.114 0.000 2.897 233 T HA -0.254 4.097 4.350 0.001 0.000 0.271 233 T C 1.477 176.078 174.700 -0.164 0.000 1.084 233 T CA 1.588 63.577 62.100 -0.185 0.000 1.123 233 T CB -0.408 68.385 68.868 -0.125 0.000 0.865 233 T HN 0.684 nan 8.240 nan 0.000 0.496 234 Q N 0.162 119.859 119.800 -0.172 0.000 2.123 234 Q HA 0.001 4.342 4.340 0.001 0.000 0.196 234 Q C 2.736 178.624 176.000 -0.187 0.000 0.958 234 Q CA 0.807 56.485 55.803 -0.207 0.000 0.841 234 Q CB -0.080 28.483 28.738 -0.292 0.000 0.915 234 Q HN 0.453 nan 8.270 nan 0.000 0.455 235 Q N -0.330 119.380 119.800 -0.151 0.000 2.248 235 Q HA -0.114 4.226 4.340 0.001 0.000 0.208 235 Q C 0.594 176.650 176.000 0.092 0.000 0.984 235 Q CA 1.376 57.209 55.803 0.049 0.000 0.875 235 Q CB 0.009 28.950 28.738 0.338 0.000 0.910 235 Q HN 0.347 nan 8.270 nan 0.000 0.433 236 H N -1.738 117.202 119.070 -0.217 0.000 2.969 236 H HA 0.253 4.809 4.556 0.001 0.000 0.304 236 H C -1.094 173.943 175.328 -0.485 0.000 1.400 236 H CA -0.693 55.072 56.048 -0.473 0.000 1.182 236 H CB 1.000 30.166 29.762 -0.994 0.000 1.865 236 H HN -0.052 nan 8.280 nan 0.000 0.512 237 R N 0.301 120.629 120.500 -0.287 0.000 2.489 237 R HA 0.267 4.607 4.340 0.001 0.000 0.287 237 R C 0.659 176.888 176.300 -0.118 0.000 1.053 237 R CA 1.468 57.464 56.100 -0.174 0.000 1.036 237 R CB -0.142 30.035 30.300 -0.205 0.000 0.966 237 R HN 0.910 nan 8.270 nan 0.000 0.432 238 G N 2.484 111.205 108.800 -0.132 0.000 2.221 238 G HA2 -0.289 3.671 3.960 0.001 0.000 0.265 238 G HA3 -0.289 3.671 3.960 0.001 0.000 0.265 238 G C -0.151 174.681 174.900 -0.113 0.000 1.041 238 G CA 0.637 45.695 45.100 -0.071 0.000 0.807 238 G HN 0.648 nan 8.290 nan 0.000 0.502 239 S N -0.231 115.276 115.700 -0.322 0.000 2.593 239 S HA 0.862 5.332 4.470 0.001 0.000 0.297 239 S C -0.107 174.140 174.600 -0.588 0.000 1.112 239 S CA -0.373 57.708 58.200 -0.198 0.000 1.043 239 S CB 1.264 64.434 63.200 -0.050 0.000 1.054 239 S HN 0.487 nan 8.310 nan 0.000 0.516 240 H N 1.019 120.146 119.070 0.095 0.000 2.932 240 H HA 0.296 4.853 4.556 0.001 0.000 0.307 240 H C -0.879 174.456 175.328 0.013 0.000 1.391 240 H CA -0.776 55.286 56.048 0.024 0.000 1.130 240 H CB 0.441 30.210 29.762 0.012 0.000 1.836 240 H HN 0.510 nan 8.280 nan 0.000 0.522 241 L N 1.485 122.745 121.223 0.062 0.000 2.514 241 L HA -0.037 4.304 4.340 0.001 0.000 0.280 241 L C 1.075 177.952 176.870 0.012 0.000 1.223 241 L CA 0.046 54.881 54.840 -0.008 0.000 0.864 241 L CB 0.245 42.224 42.059 -0.134 0.000 1.118 241 L HN 0.242 nan 8.230 nan 0.000 0.494 242 V N 3.911 123.811 119.914 -0.023 0.000 2.814 242 V HA -0.001 4.119 4.120 0.001 0.000 0.307 242 V C 0.563 176.430 176.094 -0.378 0.000 1.089 242 V CA 0.282 62.477 62.300 -0.175 0.000 1.212 242 V CB 1.252 32.953 31.823 -0.204 0.000 0.912 242 V HN 0.949 nan 8.190 nan 0.000 0.497 243 S N 6.348 121.775 115.700 -0.456 0.000 2.566 243 S HA 0.804 5.275 4.470 0.001 0.000 0.298 243 S C -1.114 173.042 174.600 -0.741 0.000 1.083 243 S CA -0.691 57.223 58.200 -0.477 0.000 0.978 243 S CB 1.787 64.851 63.200 -0.227 0.000 1.073 243 S HN 0.470 nan 8.310 nan 0.000 0.491 244 F N 1.134 120.971 119.950 -0.190 0.000 2.518 244 F HA 0.477 5.004 4.527 0.001 0.000 0.323 244 F C 0.952 176.647 175.800 -0.174 0.000 1.129 244 F CA -0.781 57.175 58.000 -0.073 0.000 0.920 244 F CB 1.791 40.935 39.000 0.241 0.000 1.160 244 F HN 0.719 nan 8.300 nan 0.000 0.440 245 H N 0.256 119.559 119.070 0.388 0.000 2.874 245 H HA 0.268 4.824 4.556 0.001 0.000 0.264 245 H C -0.000 175.457 175.328 0.216 0.000 1.007 245 H CA 0.332 56.532 56.048 0.253 0.000 1.207 245 H CB 0.917 30.777 29.762 0.162 0.000 1.487 245 H HN 0.441 nan 8.280 nan 0.000 0.505 246 S N -0.350 115.546 115.700 0.327 0.000 2.537 246 S HA 0.214 4.685 4.470 0.001 0.000 0.270 246 S C 1.082 175.790 174.600 0.181 0.000 1.142 246 S CA -0.145 58.187 58.200 0.220 0.000 0.870 246 S CB 2.061 65.387 63.200 0.209 0.000 1.112 246 S HN 0.112 nan 8.310 nan 0.000 0.466 247 S N 1.183 116.936 115.700 0.088 0.000 2.383 247 S HA -0.182 4.289 4.470 0.001 0.000 0.229 247 S C 1.467 176.078 174.600 0.018 0.000 1.030 247 S CA 1.254 59.465 58.200 0.019 0.000 1.002 247 S CB -0.865 62.323 63.200 -0.021 0.000 0.829 247 S HN 0.851 nan 8.310 nan 0.000 0.467 248 E N 1.666 121.903 120.200 0.062 0.000 2.333 248 E HA -0.194 4.156 4.350 0.001 0.000 0.200 248 E C 1.742 178.330 176.600 -0.020 0.000 1.010 248 E CA 1.312 57.747 56.400 0.057 0.000 0.841 248 E CB -0.414 29.368 29.700 0.137 0.000 0.757 248 E HN 0.874 nan 8.360 nan 0.000 0.508 249 E N 0.805 121.041 120.200 0.060 0.000 2.075 249 E HA -0.050 4.300 4.350 0.001 0.000 0.190 249 E C 2.079 178.721 176.600 0.069 0.000 0.969 249 E CA 0.462 56.867 56.400 0.008 0.000 0.815 249 E CB 0.323 30.289 29.700 0.444 0.000 0.776 249 E HN 0.043 nan 8.360 nan 0.000 0.457 250 V N 2.100 121.948 119.914 -0.111 0.000 2.568 250 V HA -0.250 3.870 4.120 0.001 0.000 0.253 250 V C 1.671 177.638 176.094 -0.212 0.000 1.072 250 V CA 1.909 63.871 62.300 -0.562 0.000 1.084 250 V CB -0.519 30.951 31.823 -0.588 0.000 0.676 250 V HN 0.286 nan 8.190 nan 0.000 0.469 251 D N -0.365 119.955 120.400 -0.133 0.000 2.078 251 D HA -0.175 4.465 4.640 0.001 0.000 0.193 251 D C 1.869 178.092 176.300 -0.129 0.000 0.990 251 D CA 1.396 55.332 54.000 -0.108 0.000 0.827 251 D CB -0.363 40.395 40.800 -0.069 0.000 0.975 251 D HN 0.409 nan 8.370 nan 0.000 0.451 252 F N 1.513 121.247 119.950 -0.359 0.000 2.065 252 F HA -0.247 4.280 4.527 0.001 0.000 0.298 252 F C 2.211 177.826 175.800 -0.310 0.000 1.112 252 F CA 1.215 58.953 58.000 -0.438 0.000 1.212 252 F CB -0.548 37.895 39.000 -0.928 0.000 0.975 252 F HN -0.182 nan 8.300 nan 0.000 0.476 253 V N -0.368 119.375 119.914 -0.286 0.000 2.594 253 V HA -0.272 3.849 4.120 0.001 0.000 0.253 253 V C 2.312 178.273 176.094 -0.222 0.000 1.069 253 V CA 1.537 63.701 62.300 -0.226 0.000 1.082 253 V CB -0.529 31.450 31.823 0.259 0.000 0.680 253 V HN 0.332 nan 8.190 nan 0.000 0.469 254 V N 0.352 120.152 119.914 -0.189 0.000 2.488 254 V HA -0.142 3.979 4.120 0.001 0.000 0.246 254 V C 2.586 178.547 176.094 -0.222 0.000 1.046 254 V CA 1.822 64.019 62.300 -0.172 0.000 1.053 254 V CB -0.314 31.429 31.823 -0.132 0.000 0.679 254 V HN 0.762 nan 8.190 nan 0.000 0.458 255 S N -0.454 115.087 115.700 -0.265 0.000 2.500 255 S HA -0.155 4.316 4.470 0.001 0.000 0.239 255 S C 1.758 176.175 174.600 -0.304 0.000 0.989 255 S CA 1.028 59.077 58.200 -0.251 0.000 0.951 255 S CB -0.195 62.870 63.200 -0.225 0.000 0.759 255 S HN 0.479 nan 8.310 nan 0.000 0.523 256 K N 0.665 120.833 120.400 -0.386 0.000 2.348 256 K HA 0.149 4.470 4.320 0.001 0.000 0.194 256 K C 2.067 178.508 176.600 -0.265 0.000 1.052 256 K CA 1.226 57.300 56.287 -0.355 0.000 1.004 256 K CB 0.032 32.255 32.500 -0.463 0.000 0.873 256 K HN 0.726 nan 8.250 nan 0.000 0.523 257 T N -1.950 112.459 114.554 -0.241 0.000 3.021 257 T HA 0.014 4.365 4.350 0.001 0.000 0.245 257 T C 2.153 176.713 174.700 -0.234 0.000 1.028 257 T CA 0.866 62.834 62.100 -0.219 0.000 1.139 257 T CB -0.181 68.581 68.868 -0.176 0.000 0.884 257 T HN -0.052 nan 8.240 nan 0.000 0.457 258 S N 2.754 118.321 115.700 -0.222 0.000 2.365 258 S HA -0.055 4.415 4.470 0.001 0.000 0.225 258 S C -0.597 173.860 174.600 -0.238 0.000 1.039 258 S CA 1.531 59.586 58.200 -0.242 0.000 1.033 258 S CB -1.292 61.783 63.200 -0.209 0.000 0.887 258 S HN 0.357 nan 8.310 nan 0.000 0.447 259 P HA -0.138 nan 4.420 nan 0.000 0.216 259 P C 1.209 178.394 177.300 -0.190 0.000 1.167 259 P CA 1.405 64.398 63.100 -0.178 0.000 0.914 259 P CB -0.069 31.533 31.700 -0.162 0.000 0.793 260 I N -1.602 118.842 120.570 -0.210 0.000 3.062 260 I HA -0.139 4.032 4.170 0.001 0.000 0.217 260 I C 1.882 177.837 176.117 -0.270 0.000 1.045 260 I CA 0.440 61.606 61.300 -0.224 0.000 1.415 260 I CB -1.224 36.634 38.000 -0.237 0.000 1.269 260 I HN -0.205 nan 8.210 nan 0.000 0.414 261 L N 0.986 121.997 121.223 -0.353 0.000 2.588 261 L HA -0.252 4.089 4.340 0.001 0.000 0.229 261 L C 1.495 178.160 176.870 -0.341 0.000 1.158 261 L CA 1.497 56.069 54.840 -0.447 0.000 0.803 261 L CB -2.223 39.501 42.059 -0.559 0.000 0.926 261 L HN 0.488 nan 8.230 nan 0.000 0.450 262 K N -0.345 119.861 120.400 -0.324 0.000 1.692 262 K HA -0.284 4.037 4.320 0.001 0.000 0.132 262 K C 0.587 176.880 176.600 -0.512 0.000 1.028 262 K CA 1.957 58.005 56.287 -0.399 0.000 0.304 262 K CB -1.196 31.149 32.500 -0.259 0.000 0.686 262 K HN 0.361 nan 8.250 nan 0.000 0.815 263 H N 2.025 120.992 119.070 -0.172 0.000 2.702 263 H HA 0.431 4.988 4.556 0.001 0.000 0.252 263 H C -0.023 175.137 175.328 -0.279 0.000 1.493 263 H CA -0.125 55.796 56.048 -0.212 0.000 1.273 263 H CB 0.691 30.358 29.762 -0.158 0.000 1.537 263 H HN 0.337 nan 8.280 nan 0.000 0.547 264 D N 0.760 120.974 120.400 -0.310 0.000 3.561 264 D HA 0.409 5.049 4.640 0.001 0.000 0.302 264 D C -1.141 174.729 176.300 -0.717 0.000 1.417 264 D CA -0.352 53.409 54.000 -0.398 0.000 0.994 264 D CB 1.356 42.134 40.800 -0.035 0.000 1.358 264 D HN 0.062 nan 8.370 nan 0.000 0.626 265 F N 0.448 120.410 119.950 0.019 0.000 2.581 265 F HA 0.481 5.008 4.527 0.001 0.000 0.311 265 F C -0.278 175.474 175.800 -0.080 0.000 1.113 265 F CA -1.029 56.934 58.000 -0.062 0.000 0.935 265 F CB 1.871 40.775 39.000 -0.159 0.000 1.232 265 F HN 0.062 nan 8.300 nan 0.000 0.445 266 V N -1.227 118.750 119.914 0.105 0.000 2.815 266 V HA 0.609 4.730 4.120 0.001 0.000 0.314 266 V C -0.856 175.261 176.094 0.037 0.000 1.064 266 V CA -1.368 60.965 62.300 0.055 0.000 0.952 266 V CB 1.540 33.422 31.823 0.099 0.000 1.020 266 V HN 0.813 nan 8.190 nan 0.000 0.439 267 W N 3.180 124.528 121.300 0.080 0.000 2.129 267 W HA 0.729 5.390 4.660 0.001 0.000 0.349 267 W C 0.314 176.850 176.519 0.028 0.000 1.279 267 W CA -0.737 56.648 57.345 0.067 0.000 1.306 267 W CB 1.173 30.629 29.460 -0.005 0.000 1.140 267 W HN 0.807 nan 8.180 nan 0.000 0.613 268 M N 0.133 119.968 119.600 0.392 0.000 2.667 268 M HA 0.614 5.094 4.480 0.001 0.000 0.286 268 M C 0.608 177.056 176.300 0.246 0.000 1.270 268 M CA -0.933 54.459 55.300 0.153 0.000 0.826 268 M CB 1.332 33.915 32.600 -0.029 0.000 1.743 268 M HN 0.503 nan 8.290 nan 0.000 0.460 269 G N 1.568 110.438 108.800 0.116 0.000 3.327 269 G HA2 0.329 4.290 3.960 0.001 0.000 0.218 269 G HA3 0.329 4.290 3.960 0.001 0.000 0.218 269 G C -0.328 174.725 174.900 0.254 0.000 1.261 269 G CA 0.077 45.307 45.100 0.217 0.000 1.438 269 G HN 0.486 nan 8.290 nan 0.000 0.530 270 L N 1.816 123.182 121.223 0.238 0.000 2.353 270 L HA 0.346 4.687 4.340 0.001 0.000 0.270 270 L C 0.069 176.738 176.870 -0.335 0.000 1.003 270 L CA -0.605 54.227 54.840 -0.013 0.000 0.862 270 L CB 1.685 43.732 42.059 -0.019 0.000 1.221 270 L HN 0.164 nan 8.230 nan 0.000 0.430 271 S N 1.197 116.529 115.700 -0.613 0.000 2.651 271 S HA 0.367 4.838 4.470 0.001 0.000 0.291 271 S C 0.381 174.561 174.600 -0.700 0.000 1.141 271 S CA -0.818 56.698 58.200 -1.140 0.000 1.027 271 S CB 1.545 63.717 63.200 -1.712 0.000 1.043 271 S HN 0.665 nan 8.310 nan 0.000 0.530 272 N N 0.712 119.005 118.700 -0.678 0.000 2.684 272 N HA -0.145 4.595 4.740 0.001 0.000 0.284 272 N C 0.711 175.954 175.510 -0.445 0.000 1.067 272 N CA 0.714 53.484 53.050 -0.466 0.000 0.791 272 N CB -0.811 37.458 38.487 -0.363 0.000 0.934 272 N HN 1.017 nan 8.380 nan 0.000 0.566 273 V N -1.605 117.957 119.914 -0.588 0.000 3.217 273 V HA 0.075 4.196 4.120 0.001 0.000 0.264 273 V C 1.392 177.066 176.094 -0.701 0.000 1.135 273 V CA 0.980 62.851 62.300 -0.715 0.000 1.142 273 V CB -0.660 30.578 31.823 -0.975 0.000 0.754 273 V HN 0.495 nan 8.190 nan 0.000 0.484 274 W N -0.217 120.980 121.300 -0.172 0.000 2.991 274 W HA 0.415 5.075 4.660 0.001 0.000 0.391 274 W C 2.029 178.386 176.519 -0.270 0.000 1.054 274 W CA -0.315 56.914 57.345 -0.193 0.000 1.856 274 W CB 0.067 29.409 29.460 -0.198 0.000 1.132 274 W HN 0.130 nan 8.180 nan 0.000 0.601 275 N N 1.705 120.335 118.700 -0.118 0.000 2.220 275 N HA -0.108 4.633 4.740 0.001 0.000 0.182 275 N C 0.754 176.182 175.510 -0.137 0.000 1.023 275 N CA 1.234 54.164 53.050 -0.199 0.000 0.856 275 N CB 0.101 38.464 38.487 -0.206 0.000 0.997 275 N HN 0.247 nan 8.380 nan 0.000 0.429 276 E N 0.334 120.480 120.200 -0.089 0.000 2.365 276 E HA 0.081 4.431 4.350 0.001 0.000 0.188 276 E C -0.098 176.492 176.600 -0.018 0.000 1.102 276 E CA -0.363 56.007 56.400 -0.050 0.000 0.927 276 E CB -0.005 29.667 29.700 -0.047 0.000 1.073 276 E HN 0.286 nan 8.360 nan 0.000 0.467 277 C N 1.154 120.448 119.300 -0.010 0.000 2.534 277 C HA 0.456 4.917 4.460 0.001 0.000 0.385 277 C C 1.020 176.013 174.990 0.005 0.000 1.264 277 C CA -0.829 58.203 59.018 0.023 0.000 2.342 277 C CB 0.379 28.155 27.740 0.059 0.000 2.564 277 C HN 0.417 nan 8.230 nan 0.000 0.603 278 A N 2.791 125.618 122.820 0.012 0.000 2.415 278 A HA 0.482 4.803 4.320 0.001 0.000 0.309 278 A C -0.224 177.354 177.584 -0.010 0.000 1.356 278 A CA -0.132 51.909 52.037 0.006 0.000 0.998 278 A CB -0.218 18.788 19.000 0.009 0.000 1.145 278 A HN 0.832 nan 8.150 nan 0.000 0.545 279 K N 1.797 122.188 120.400 -0.014 0.000 2.172 279 K HA 0.579 4.899 4.320 0.001 0.000 0.276 279 K C -0.294 176.235 176.600 -0.117 0.000 1.013 279 K CA 0.180 56.434 56.287 -0.054 0.000 0.913 279 K CB 1.173 33.677 32.500 0.006 0.000 1.055 279 K HN 0.743 nan 8.250 nan 0.000 0.461 280 E N 1.137 121.251 120.200 -0.144 0.000 2.308 280 E HA 0.214 4.565 4.350 0.001 0.000 0.275 280 E C -1.015 175.540 176.600 -0.075 0.000 0.890 280 E CA -0.719 55.606 56.400 -0.126 0.000 0.754 280 E CB 1.268 30.958 29.700 -0.017 0.000 1.207 280 E HN 0.421 nan 8.360 nan 0.000 0.426 281 W N 1.880 123.198 121.300 0.031 0.000 2.216 281 W HA -0.001 4.660 4.660 0.000 0.000 0.326 281 W C 1.775 178.304 176.519 0.017 0.000 1.319 281 W CA -0.168 57.190 57.345 0.022 0.000 1.213 281 W CB 0.850 30.320 29.460 0.017 0.000 1.171 281 W HN 0.632 nan 8.180 nan 0.000 0.557 282 S N 0.085 115.966 115.700 0.302 0.000 2.419 282 S HA -0.264 4.206 4.470 0.001 0.000 0.233 282 S C 1.172 175.846 174.600 0.123 0.000 1.016 282 S CA 1.572 59.868 58.200 0.160 0.000 0.974 282 S CB -0.273 63.000 63.200 0.122 0.000 0.786 282 S HN 0.668 nan 8.310 nan 0.000 0.492 283 D N 0.528 121.004 120.400 0.127 0.000 2.328 283 D HA 0.229 4.870 4.640 0.001 0.000 0.226 283 D C 1.341 177.688 176.300 0.078 0.000 1.066 283 D CA 0.489 54.526 54.000 0.062 0.000 0.861 283 D CB -0.695 40.101 40.800 -0.007 0.000 0.912 283 D HN 0.565 nan 8.370 nan 0.000 0.521 284 G N -0.277 108.606 108.800 0.138 0.000 2.155 284 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 284 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 284 G C 0.389 175.378 174.900 0.148 0.000 0.983 284 G CA 0.491 45.668 45.100 0.128 0.000 0.676 284 G HN 0.471 nan 8.290 nan 0.000 0.528 285 T N 2.163 116.833 114.554 0.194 0.000 2.919 285 T HA 0.395 4.746 4.350 0.001 0.000 0.302 285 T C 0.743 175.657 174.700 0.357 0.000 1.031 285 T CA -0.167 62.045 62.100 0.187 0.000 1.127 285 T CB 0.774 69.642 68.868 0.001 0.000 0.952 285 T HN 0.185 nan 8.240 nan 0.000 0.540 286 K N 2.810 123.343 120.400 0.222 0.000 2.447 286 K HA 0.037 4.357 4.320 0.001 0.000 0.281 286 K C 0.049 176.807 176.600 0.262 0.000 1.031 286 K CA -0.446 55.954 56.287 0.189 0.000 1.019 286 K CB 0.186 32.756 32.500 0.116 0.000 0.918 286 K HN 0.382 nan 8.250 nan 0.000 0.476 287 L N 4.097 125.408 121.223 0.147 0.000 2.505 287 L HA 0.015 4.355 4.340 0.001 0.000 0.279 287 L C 0.453 177.362 176.870 0.066 0.000 1.211 287 L CA 0.643 55.511 54.840 0.048 0.000 1.059 287 L CB -0.616 41.325 42.059 -0.196 0.000 1.340 287 L HN 0.500 nan 8.230 nan 0.000 0.447 288 D N 2.302 122.792 120.400 0.149 0.000 2.634 288 D HA -0.005 4.635 4.640 0.001 0.000 0.262 288 D C -0.305 176.042 176.300 0.078 0.000 1.354 288 D CA 0.485 54.546 54.000 0.102 0.000 1.028 288 D CB -0.053 40.820 40.800 0.121 0.000 1.061 288 D HN 0.451 nan 8.370 nan 0.000 0.387 289 Y N 1.569 121.876 120.300 0.012 0.000 2.717 289 Y HA 0.120 4.670 4.550 0.001 0.000 0.330 289 Y C -0.606 175.215 175.900 -0.133 0.000 1.217 289 Y CA 0.344 58.419 58.100 -0.040 0.000 1.506 289 Y CB 0.235 38.689 38.460 -0.009 0.000 1.268 289 Y HN -0.148 nan 8.280 nan 0.000 0.561 290 K N 5.450 125.321 120.400 -0.882 0.000 2.463 290 K HA 0.681 5.002 4.320 0.001 0.000 0.255 290 K C -0.948 174.915 176.600 -1.229 0.000 0.942 290 K CA -0.650 54.966 56.287 -1.119 0.000 0.814 290 K CB 1.822 33.630 32.500 -1.153 0.000 1.122 290 K HN 0.635 nan 8.250 nan 0.000 0.425 291 A N 3.599 125.833 122.820 -0.977 0.000 3.041 291 A HA 0.215 4.535 4.320 0.001 0.000 0.307 291 A C -0.744 176.719 177.584 -0.202 0.000 1.116 291 A CA -0.808 50.925 52.037 -0.507 0.000 1.001 291 A CB -0.346 18.538 19.000 -0.193 0.000 1.112 291 A HN 0.808 nan 8.150 nan 0.000 0.556 292 W N 0.379 121.617 121.300 -0.104 0.000 2.456 292 W HA -0.026 4.634 4.660 0.000 0.000 0.343 292 W C 1.714 178.216 176.519 -0.028 0.000 1.211 292 W CA 0.308 57.618 57.345 -0.059 0.000 1.353 292 W CB 0.553 29.977 29.460 -0.060 0.000 1.189 292 W HN 0.616 nan 8.180 nan 0.000 0.587 293 S N 0.705 116.575 115.700 0.284 0.000 2.414 293 S HA 0.141 4.611 4.470 0.001 0.000 0.227 293 S C 1.582 176.255 174.600 0.122 0.000 1.022 293 S CA 0.685 58.977 58.200 0.154 0.000 0.958 293 S CB -0.123 63.147 63.200 0.116 0.000 0.797 293 S HN 1.396 nan 8.310 nan 0.000 0.493 294 G N 0.200 109.074 108.800 0.123 0.000 2.179 294 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 294 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 294 G C -0.127 174.790 174.900 0.028 0.000 0.990 294 G CA -0.009 45.135 45.100 0.073 0.000 0.646 294 G HN 0.566 nan 8.290 nan 0.000 0.517 295 Q N 0.083 119.898 119.800 0.026 0.000 2.317 295 Q HA 0.673 5.014 4.340 0.001 0.000 0.229 295 Q C -0.471 175.515 176.000 -0.022 0.000 0.984 295 Q CA 0.115 55.927 55.803 0.014 0.000 0.911 295 Q CB 1.190 29.951 28.738 0.039 0.000 1.217 295 Q HN 0.237 nan 8.270 nan 0.000 0.501 296 S N 1.390 117.068 115.700 -0.037 0.000 2.668 296 S HA 0.257 4.728 4.470 0.001 0.000 0.277 296 S C -1.615 172.920 174.600 -0.108 0.000 1.170 296 S CA -0.895 57.244 58.200 -0.102 0.000 0.994 296 S CB 1.133 64.233 63.200 -0.165 0.000 1.051 296 S HN 0.421 nan 8.310 nan 0.000 0.484 297 D N 1.359 121.686 120.400 -0.122 0.000 2.193 297 D HA 0.592 5.232 4.640 0.001 0.000 0.249 297 D C -0.466 175.657 176.300 -0.294 0.000 1.034 297 D CA -0.226 53.705 54.000 -0.116 0.000 0.902 297 D CB 1.394 42.193 40.800 -0.002 0.000 1.182 297 D HN 0.403 nan 8.370 nan 0.000 0.436 298 c N 1.164 119.658 118.600 -0.177 0.000 2.707 298 c HA 0.458 5.028 4.570 0.001 0.000 0.313 298 c C -0.265 173.908 174.090 0.138 0.000 1.209 298 c CA -0.817 55.342 56.329 -0.284 0.000 1.635 298 c CB 1.395 43.408 42.510 -0.829 0.000 2.206 298 c HN 0.447 nan 8.230 nan 0.000 0.485 299 I N 2.272 122.902 120.570 0.100 0.000 2.395 299 I HA 0.399 4.569 4.170 0.001 0.000 0.289 299 I C 0.716 177.027 176.117 0.323 0.000 1.023 299 I CA 0.810 62.221 61.300 0.186 0.000 1.350 299 I CB 0.782 38.837 38.000 0.091 0.000 1.409 299 I HN 0.674 nan 8.210 nan 0.000 0.507 300 T N 4.275 118.947 114.554 0.198 0.000 2.910 300 T HA 0.607 4.957 4.350 0.001 0.000 0.287 300 T C -0.706 174.036 174.700 0.069 0.000 1.050 300 T CA -0.408 61.750 62.100 0.096 0.000 1.011 300 T CB 1.609 70.363 68.868 -0.189 0.000 1.195 300 T HN 0.652 nan 8.240 nan 0.000 0.540 301 S N 1.101 116.866 115.700 0.108 0.000 2.541 301 S HA 0.523 4.993 4.470 0.001 0.000 0.280 301 S C -1.141 173.590 174.600 0.217 0.000 1.112 301 S CA -0.845 57.442 58.200 0.146 0.000 0.925 301 S CB 0.950 64.118 63.200 -0.054 0.000 1.067 301 S HN 0.614 nan 8.310 nan 0.000 0.479 302 K N 2.345 122.860 120.400 0.192 0.000 2.436 302 K HA 0.095 4.416 4.320 0.001 0.000 0.275 302 K C 1.195 177.740 176.600 -0.092 0.000 0.999 302 K CA 0.301 56.549 56.287 -0.064 0.000 0.980 302 K CB 0.393 32.873 32.500 -0.032 0.000 0.919 302 K HN 0.832 nan 8.250 nan 0.000 0.484 303 T N -1.960 112.479 114.554 -0.192 0.000 3.113 303 T HA -0.061 4.290 4.350 0.001 0.000 0.256 303 T C 1.504 176.097 174.700 -0.178 0.000 1.131 303 T CA 0.884 62.882 62.100 -0.171 0.000 1.074 303 T CB -0.092 68.644 68.868 -0.220 0.000 0.944 303 T HN 0.653 nan 8.240 nan 0.000 0.516 304 T N -1.565 112.893 114.554 -0.161 0.000 3.023 304 T HA 0.224 4.574 4.350 0.001 0.000 0.249 304 T C 0.237 174.890 174.700 -0.077 0.000 1.050 304 T CA -0.110 61.908 62.100 -0.137 0.000 1.088 304 T CB 0.218 69.026 68.868 -0.099 0.000 0.946 304 T HN 0.255 nan 8.240 nan 0.000 0.480 305 D N 0.357 120.727 120.400 -0.050 0.000 2.450 305 D HA 0.369 5.010 4.640 0.001 0.000 0.238 305 D C -0.379 175.918 176.300 -0.005 0.000 1.020 305 D CA -0.936 53.051 54.000 -0.022 0.000 1.010 305 D CB 1.433 42.235 40.800 0.005 0.000 1.342 305 D HN -0.051 nan 8.370 nan 0.000 0.530 306 N N 0.452 119.152 118.700 -0.001 0.000 2.375 306 N HA 0.007 4.747 4.740 0.001 0.000 0.220 306 N C -0.291 175.276 175.510 0.094 0.000 1.170 306 N CA -0.020 53.039 53.050 0.014 0.000 0.833 306 N CB 0.444 38.907 38.487 -0.039 0.000 1.069 306 N HN 0.273 nan 8.380 nan 0.000 0.479 307 Q N 0.311 120.199 119.800 0.148 0.000 2.230 307 Q HA 0.176 4.516 4.340 0.001 0.000 0.253 307 Q C -1.322 174.960 176.000 0.470 0.000 0.919 307 Q CA -0.561 55.361 55.803 0.199 0.000 0.908 307 Q CB 1.049 29.865 28.738 0.131 0.000 1.245 307 Q HN 0.118 nan 8.270 nan 0.000 0.437 308 W N 3.268 124.598 121.300 0.050 0.000 2.627 308 W HA 0.580 5.241 4.660 0.001 0.000 0.339 308 W C -0.998 175.578 176.519 0.095 0.000 1.058 308 W CA -0.632 56.764 57.345 0.085 0.000 1.223 308 W CB 0.640 30.145 29.460 0.074 0.000 1.389 308 W HN 0.464 nan 8.180 nan 0.000 0.541 309 L N 1.672 123.083 121.223 0.314 0.000 2.409 309 L HA 0.497 4.837 4.340 0.001 0.000 0.262 309 L C 0.151 177.097 176.870 0.127 0.000 0.992 309 L CA -0.791 54.155 54.840 0.177 0.000 0.817 309 L CB 2.258 44.363 42.059 0.077 0.000 1.350 309 L HN 0.372 nan 8.230 nan 0.000 0.411 310 S N 2.228 118.005 115.700 0.128 0.000 2.404 310 S HA 0.795 5.265 4.470 0.001 0.000 0.309 310 S C -0.443 174.214 174.600 0.094 0.000 1.076 310 S CA -0.728 57.548 58.200 0.127 0.000 1.095 310 S CB 0.127 63.460 63.200 0.222 0.000 0.972 310 S HN 0.527 nan 8.310 nan 0.000 0.484 311 M N 1.923 121.578 119.600 0.092 0.000 2.724 311 M HA 0.448 4.928 4.480 0.001 0.000 0.310 311 M C -0.178 176.231 176.300 0.181 0.000 1.217 311 M CA -0.965 54.376 55.300 0.067 0.000 0.894 311 M CB 0.939 33.477 32.600 -0.103 0.000 1.719 311 M HN 0.529 nan 8.290 nan 0.000 0.479 312 D N 0.538 121.024 120.400 0.144 0.000 2.533 312 D HA -0.062 4.578 4.640 0.001 0.000 0.236 312 D C 0.431 176.875 176.300 0.240 0.000 1.137 312 D CA 0.276 54.361 54.000 0.142 0.000 0.867 312 D CB 1.171 42.034 40.800 0.106 0.000 1.170 312 D HN 0.713 nan 8.370 nan 0.000 0.474 313 c N 2.954 121.596 118.600 0.069 0.000 2.511 313 c HA -0.020 4.550 4.570 0.001 0.000 0.277 313 c C 2.109 176.207 174.090 0.012 0.000 1.451 313 c CA 0.957 57.235 56.329 -0.084 0.000 1.735 313 c CB -1.604 40.724 42.510 -0.303 0.000 1.704 313 c HN 0.615 nan 8.230 nan 0.000 0.571 314 S N -0.375 115.390 115.700 0.107 0.000 2.568 314 S HA 0.172 4.643 4.470 0.001 0.000 0.232 314 S C 0.487 175.191 174.600 0.175 0.000 0.975 314 S CA 0.244 58.511 58.200 0.112 0.000 0.949 314 S CB -0.306 62.932 63.200 0.063 0.000 0.829 314 S HN 0.638 nan 8.310 nan 0.000 0.479 315 S N 1.242 117.113 115.700 0.285 0.000 2.681 315 S HA 0.531 5.001 4.470 0.001 0.000 0.270 315 S C -0.462 174.321 174.600 0.306 0.000 1.209 315 S CA -0.830 57.506 58.200 0.228 0.000 0.988 315 S CB 0.584 63.877 63.200 0.154 0.000 1.006 315 S HN 0.354 nan 8.310 nan 0.000 0.558 316 K N 1.105 121.583 120.400 0.129 0.000 2.185 316 K HA 0.561 4.881 4.320 0.001 0.000 0.269 316 K C -0.495 176.046 176.600 -0.098 0.000 0.987 316 K CA -0.794 55.542 56.287 0.080 0.000 0.865 316 K CB 0.892 33.386 32.500 -0.010 0.000 1.090 316 K HN 0.483 nan 8.250 nan 0.000 0.450 317 R N 1.860 122.265 120.500 -0.158 0.000 2.739 317 R HA 0.287 4.627 4.340 0.001 0.000 0.271 317 R C -0.646 175.466 176.300 -0.313 0.000 1.010 317 R CA -0.997 54.836 56.100 -0.445 0.000 0.897 317 R CB 0.267 29.884 30.300 -1.139 0.000 1.236 317 R HN 0.464 nan 8.270 nan 0.000 0.466 318 Y N -0.142 120.078 120.300 -0.135 0.000 2.335 318 Y HA 0.213 4.764 4.550 0.001 0.000 0.348 318 Y C 1.011 176.887 175.900 -0.041 0.000 1.280 318 Y CA 0.196 58.253 58.100 -0.071 0.000 1.504 318 Y CB 0.561 38.983 38.460 -0.063 0.000 1.366 318 Y HN 0.104 nan 8.280 nan 0.000 0.621 319 V N 1.015 121.015 119.914 0.144 0.000 2.864 319 V HA 0.621 4.741 4.120 0.001 0.000 0.314 319 V C -0.940 175.246 176.094 0.153 0.000 1.073 319 V CA -0.999 61.343 62.300 0.071 0.000 0.956 319 V CB 2.010 33.715 31.823 -0.197 0.000 1.023 319 V HN 0.413 nan 8.190 nan 0.000 0.435 320 V N 1.649 121.654 119.914 0.151 0.000 2.569 320 V HA 0.410 4.530 4.120 0.001 0.000 0.301 320 V C -0.510 175.715 176.094 0.218 0.000 1.044 320 V CA -0.406 62.013 62.300 0.200 0.000 0.874 320 V CB 1.756 33.673 31.823 0.156 0.000 1.002 320 V HN 1.041 nan 8.190 nan 0.000 0.424 321 c N 4.274 123.085 118.600 0.352 0.000 2.397 321 c HA 0.813 5.383 4.570 0.001 0.000 0.343 321 c C 0.052 174.388 174.090 0.411 0.000 1.188 321 c CA -0.818 55.751 56.329 0.401 0.000 1.992 321 c CB 1.359 44.250 42.510 0.635 0.000 2.358 321 c HN 0.941 nan 8.230 nan 0.000 0.518 322 K N 1.522 122.082 120.400 0.268 0.000 2.498 322 K HA 0.734 5.054 4.320 0.001 0.000 0.254 322 K C -1.667 174.978 176.600 0.075 0.000 0.933 322 K CA -0.329 55.948 56.287 -0.018 0.000 0.806 322 K CB 1.705 34.087 32.500 -0.197 0.000 1.301 322 K HN 0.787 nan 8.250 nan 0.000 0.432 323 F N 0.036 119.861 119.950 -0.208 0.000 2.665 323 F HA 0.291 4.819 4.527 0.001 0.000 0.308 323 F C -0.920 174.667 175.800 -0.355 0.000 1.112 323 F CA -1.099 56.746 58.000 -0.259 0.000 0.972 323 F CB 1.469 40.214 39.000 -0.425 0.000 1.295 323 F HN 0.328 nan 8.300 nan 0.000 0.440 324 Q N 3.100 122.803 119.800 -0.161 0.000 2.256 324 Q HA 0.302 4.642 4.340 0.001 0.000 0.281 324 Q C 0.420 176.312 176.000 -0.180 0.000 1.162 324 Q CA 0.388 55.940 55.803 -0.419 0.000 0.943 324 Q CB 0.990 29.587 28.738 -0.234 0.000 1.195 324 Q HN 0.921 nan 8.270 nan 0.000 0.403 325 A N 0.000 122.620 122.820 -0.333 0.000 2.254 325 A HA 0.000 4.320 4.320 0.001 0.000 0.244 325 A CA 0.000 51.977 52.037 -0.099 0.000 0.836 325 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486