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 3och_1_B DATA FIRST_RESID 201 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.347 176.300 0.078 0.000 1.140 201 M CA 0.000 55.338 55.300 0.064 0.000 0.988 201 M CB 0.000 32.637 32.600 0.062 0.000 1.302 202 I N 2.640 123.278 120.570 0.114 0.000 2.404 202 I HA 0.539 4.708 4.170 -0.001 0.000 0.293 202 I C -0.398 175.816 176.117 0.162 0.000 0.992 202 I CA -0.369 61.006 61.300 0.126 0.000 1.149 202 I CB 2.307 40.422 38.000 0.192 0.000 1.315 202 I HN 0.643 nan 8.210 nan 0.000 0.446 203 S N 5.926 121.712 115.700 0.142 0.000 2.566 203 S HA 0.694 5.164 4.470 -0.001 0.000 0.298 203 S C -0.889 173.824 174.600 0.187 0.000 1.083 203 S CA -0.583 57.746 58.200 0.215 0.000 0.978 203 S CB 1.939 65.325 63.200 0.311 0.000 1.073 203 S HN 0.200 nan 8.310 nan 0.000 0.491 204 L N 2.256 123.627 121.223 0.246 0.000 2.329 204 L HA 0.637 4.977 4.340 -0.001 0.000 0.279 204 L C -0.507 176.521 176.870 0.263 0.000 1.014 204 L CA -0.329 54.676 54.840 0.274 0.000 0.814 204 L CB 1.328 43.569 42.059 0.303 0.000 1.257 204 L HN 0.676 nan 8.230 nan 0.000 0.424 205 I N 2.530 123.263 120.570 0.271 0.000 2.436 205 I HA 0.858 5.028 4.170 -0.001 0.000 0.289 205 I C -0.930 175.370 176.117 0.306 0.000 1.010 205 I CA -0.134 61.306 61.300 0.233 0.000 1.098 205 I CB 1.393 39.412 38.000 0.032 0.000 1.266 205 I HN 0.712 nan 8.210 nan 0.000 0.434 206 A N 5.411 128.317 122.820 0.144 0.000 2.606 206 A HA 0.880 5.200 4.320 -0.001 0.000 0.293 206 A C -1.524 176.077 177.584 0.029 0.000 1.082 206 A CA -0.492 51.606 52.037 0.101 0.000 0.685 206 A CB 1.562 20.400 19.000 -0.271 0.000 1.284 206 A HN 0.948 nan 8.150 nan 0.000 0.408 207 A N 0.990 123.871 122.820 0.102 0.000 2.258 207 A HA 0.671 4.990 4.320 -0.001 0.000 0.316 207 A C -1.204 176.447 177.584 0.112 0.000 1.279 207 A CA -0.250 51.818 52.037 0.051 0.000 0.876 207 A CB -0.037 19.021 19.000 0.097 0.000 1.170 207 A HN 0.776 nan 8.150 nan 0.000 0.520 208 L N 2.435 123.659 121.223 0.002 0.000 2.305 208 L HA 0.651 4.990 4.340 -0.001 0.000 0.284 208 L C 0.820 177.793 176.870 0.172 0.000 1.013 208 L CA 0.231 55.125 54.840 0.090 0.000 0.819 208 L CB 1.260 43.311 42.059 -0.014 0.000 1.227 208 L HN 0.830 nan 8.230 nan 0.000 0.417 209 A N 3.300 126.295 122.820 0.292 0.000 2.275 209 A HA 0.595 4.915 4.320 -0.001 0.000 0.282 209 A C 0.010 177.701 177.584 0.179 0.000 1.275 209 A CA -0.542 51.662 52.037 0.279 0.000 0.842 209 A CB 0.159 19.343 19.000 0.306 0.000 1.280 209 A HN 0.380 nan 8.150 nan 0.000 0.508 210 V N 1.582 121.584 119.914 0.146 0.000 2.720 210 V HA 0.012 4.132 4.120 -0.001 0.000 0.307 210 V C 0.435 176.612 176.094 0.137 0.000 1.071 210 V CA 1.616 63.989 62.300 0.121 0.000 1.199 210 V CB -0.099 31.783 31.823 0.098 0.000 0.900 210 V HN 0.939 nan 8.190 nan 0.000 0.494 211 D N 3.392 123.873 120.400 0.134 0.000 2.947 211 D HA -0.186 4.453 4.640 -0.001 0.000 0.224 211 D C 0.914 177.370 176.300 0.260 0.000 1.132 211 D CA 0.906 55.004 54.000 0.163 0.000 0.801 211 D CB -0.481 40.420 40.800 0.169 0.000 1.097 211 D HN 0.926 nan 8.370 nan 0.000 0.431 212 R N -2.814 117.825 120.500 0.232 0.000 3.863 212 R HA -0.220 4.120 4.340 -0.001 0.000 0.313 212 R C 0.194 176.667 176.300 0.289 0.000 1.202 212 R CA 0.785 57.054 56.100 0.283 0.000 0.852 212 R CB -2.235 28.272 30.300 0.346 0.000 1.292 212 R HN 0.170 nan 8.270 nan 0.000 0.519 213 V N 2.147 122.162 119.914 0.168 0.000 2.585 213 V HA 0.006 4.125 4.120 -0.001 0.000 0.296 213 V C 1.854 177.982 176.094 0.057 0.000 1.035 213 V CA 1.186 63.450 62.300 -0.060 0.000 1.084 213 V CB 0.790 32.556 31.823 -0.094 0.000 0.953 213 V HN 0.398 nan 8.190 nan 0.000 0.483 214 I N 1.631 122.225 120.570 0.039 0.000 4.403 214 I HA 0.684 4.854 4.170 -0.001 0.000 0.331 214 I C 0.719 176.885 176.117 0.082 0.000 1.327 214 I CA 0.155 61.548 61.300 0.156 0.000 1.175 214 I CB 0.855 39.042 38.000 0.312 0.000 1.165 214 I HN 0.612 nan 8.210 nan 0.000 0.413 215 G N 1.423 110.214 108.800 -0.015 0.000 2.732 215 G HA2 0.673 4.633 3.960 -0.001 0.000 0.296 215 G HA3 0.673 4.633 3.960 -0.001 0.000 0.296 215 G C -1.444 173.409 174.900 -0.078 0.000 1.448 215 G CA -0.594 44.493 45.100 -0.022 0.000 0.911 215 G HN 0.008 nan 8.290 nan 0.000 0.528 216 M N -0.114 119.438 119.600 -0.079 0.000 2.788 216 M HA 0.416 4.895 4.480 -0.001 0.000 0.291 216 M C 1.330 177.603 176.300 -0.045 0.000 1.213 216 M CA -0.814 54.434 55.300 -0.087 0.000 0.768 216 M CB 2.377 34.899 32.600 -0.130 0.000 1.766 216 M HN 0.712 nan 8.290 nan 0.000 0.460 217 E N 0.557 120.730 120.200 -0.044 0.000 2.077 217 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 217 E C -0.025 176.580 176.600 0.009 0.000 0.989 217 E CA 1.216 57.603 56.400 -0.021 0.000 0.800 217 E CB 0.383 30.069 29.700 -0.023 0.000 0.746 217 E HN 0.404 nan 8.360 nan 0.000 0.452 218 N N -0.997 117.689 118.700 -0.023 0.000 2.815 218 N HA 0.329 5.068 4.740 -0.001 0.000 0.315 218 N C -0.862 174.605 175.510 -0.072 0.000 1.320 218 N CA -0.118 52.914 53.050 -0.030 0.000 0.846 218 N CB 0.701 39.163 38.487 -0.042 0.000 1.344 218 N HN 0.069 nan 8.380 nan 0.000 0.593 219 A N 0.770 123.535 122.820 -0.092 0.000 2.586 219 A HA 0.035 4.354 4.320 -0.001 0.000 0.231 219 A C 0.688 178.133 177.584 -0.233 0.000 1.055 219 A CA 0.232 52.186 52.037 -0.139 0.000 0.756 219 A CB -0.272 18.659 19.000 -0.114 0.000 0.988 219 A HN 0.474 nan 8.150 nan 0.000 0.509 220 M N 2.976 122.349 119.600 -0.378 0.000 2.248 220 M HA 0.147 4.626 4.480 -0.001 0.000 0.337 220 M C -1.754 174.144 176.300 -0.669 0.000 1.121 220 M CA -1.800 53.063 55.300 -0.727 0.000 1.155 220 M CB -0.095 31.656 32.600 -1.414 0.000 1.514 220 M HN 0.438 nan 8.290 nan 0.000 0.452 221 P HA 0.176 nan 4.420 nan 0.000 0.220 221 P C -1.561 175.770 177.300 0.051 0.000 1.806 221 P CA 0.106 63.091 63.100 -0.192 0.000 0.976 221 P CB -0.792 30.841 31.700 -0.112 0.000 1.952 222 W N -0.499 120.829 121.300 0.047 0.000 3.059 222 W HA 0.536 5.195 4.660 -0.001 0.000 0.329 222 W C -1.904 174.644 176.519 0.048 0.000 1.246 222 W CA -1.406 56.004 57.345 0.109 0.000 1.190 222 W CB -0.050 29.409 29.460 -0.002 0.000 1.423 222 W HN -0.164 nan 8.180 nan 0.000 0.571 223 N N 1.611 120.541 118.700 0.382 0.000 2.576 223 N HA 0.472 5.212 4.740 -0.001 0.000 0.269 223 N C -1.784 173.762 175.510 0.059 0.000 1.058 223 N CA -0.474 52.688 53.050 0.187 0.000 0.860 223 N CB 0.759 39.315 38.487 0.115 0.000 1.249 223 N HN 0.660 nan 8.380 nan 0.000 0.525 224 L N 5.440 126.642 121.223 -0.035 0.000 2.637 224 L HA 0.417 4.756 4.340 -0.001 0.000 0.241 224 L C -1.386 175.372 176.870 -0.186 0.000 1.398 224 L CA -1.326 53.366 54.840 -0.247 0.000 0.895 224 L CB 1.678 43.425 42.059 -0.520 0.000 1.183 224 L HN 0.329 nan 8.230 nan 0.000 0.497 225 P HA -0.228 nan 4.420 nan 0.000 0.218 225 P C 1.435 178.691 177.300 -0.073 0.000 1.148 225 P CA 1.423 64.485 63.100 -0.063 0.000 0.822 225 P CB 0.485 32.166 31.700 -0.032 0.000 0.784 226 A N 0.345 123.069 122.820 -0.159 0.000 1.933 226 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 226 A C 2.184 179.790 177.584 0.036 0.000 1.175 226 A CA 2.119 54.106 52.037 -0.083 0.000 0.628 226 A CB -1.639 17.265 19.000 -0.160 0.000 0.814 226 A HN 0.204 nan 8.150 nan 0.000 0.444 227 D N -0.207 120.108 120.400 -0.142 0.000 2.144 227 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 227 D C 1.771 178.171 176.300 0.167 0.000 0.984 227 D CA 1.120 55.170 54.000 0.083 0.000 0.834 227 D CB -0.183 40.529 40.800 -0.146 0.000 0.955 227 D HN 0.419 nan 8.370 nan 0.000 0.465 228 L N -0.133 121.125 121.223 0.059 0.000 2.201 228 L HA -0.014 4.325 4.340 -0.001 0.000 0.212 228 L C 2.485 179.452 176.870 0.162 0.000 1.105 228 L CA 0.897 55.800 54.840 0.105 0.000 0.775 228 L CB -0.425 41.651 42.059 0.029 0.000 0.913 228 L HN 0.117 nan 8.230 nan 0.000 0.440 229 A N -0.313 122.573 122.820 0.110 0.000 1.968 229 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 229 A C 2.141 179.764 177.584 0.065 0.000 1.169 229 A CA 0.801 52.884 52.037 0.076 0.000 0.638 229 A CB -0.774 18.259 19.000 0.056 0.000 0.812 229 A HN 0.686 nan 8.150 nan 0.000 0.446 230 W N -0.128 121.086 121.300 -0.145 0.000 2.388 230 W HA -0.220 4.439 4.660 -0.002 0.000 0.294 230 W C 1.731 178.137 176.519 -0.187 0.000 1.212 230 W CA 1.613 58.756 57.345 -0.337 0.000 1.271 230 W CB -0.531 28.450 29.460 -0.799 0.000 1.126 230 W HN 0.387 nan 8.180 nan 0.000 0.535 231 F N 2.396 122.277 119.950 -0.114 0.000 2.102 231 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 231 F C 2.689 178.330 175.800 -0.265 0.000 1.105 231 F CA 3.022 60.902 58.000 -0.200 0.000 1.239 231 F CB -0.766 38.217 39.000 -0.030 0.000 0.991 231 F HN -0.199 nan 8.300 nan 0.000 0.474 232 K N 0.500 120.838 120.400 -0.103 0.000 2.026 232 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 232 K C 2.521 178.918 176.600 -0.338 0.000 1.048 232 K CA 1.668 57.829 56.287 -0.211 0.000 0.929 232 K CB -0.422 32.060 32.500 -0.029 0.000 0.713 232 K HN 0.286 nan 8.250 nan 0.000 0.439 233 R N 0.424 120.733 120.500 -0.319 0.000 2.091 233 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 233 R C 1.256 177.262 176.300 -0.489 0.000 1.136 233 R CA 1.910 57.802 56.100 -0.346 0.000 0.959 233 R CB -0.181 29.925 30.300 -0.324 0.000 0.856 233 R HN 0.315 nan 8.270 nan 0.000 0.437 234 N N -0.558 117.709 118.700 -0.722 0.000 2.336 234 N HA -0.040 4.700 4.740 -0.001 0.000 0.189 234 N C 0.746 175.792 175.510 -0.773 0.000 1.113 234 N CA 1.298 53.849 53.050 -0.831 0.000 0.858 234 N CB 0.950 38.705 38.487 -1.220 0.000 0.970 234 N HN 0.472 nan 8.380 nan 0.000 0.471 235 T N -2.894 111.229 114.554 -0.718 0.000 2.958 235 T HA 0.175 4.524 4.350 -0.001 0.000 0.256 235 T C 0.633 175.081 174.700 -0.420 0.000 0.983 235 T CA -0.364 61.355 62.100 -0.636 0.000 0.924 235 T CB 0.128 68.468 68.868 -0.880 0.000 1.136 235 T HN -0.138 nan 8.240 nan 0.000 0.506 236 L N 3.579 124.587 121.223 -0.358 0.000 2.559 236 L HA 0.154 4.493 4.340 -0.001 0.000 0.282 236 L C 0.179 176.930 176.870 -0.197 0.000 1.232 236 L CA 1.154 55.855 54.840 -0.232 0.000 0.885 236 L CB -0.554 41.392 42.059 -0.188 0.000 1.131 236 L HN 0.356 nan 8.230 nan 0.000 0.498 237 D N 2.103 122.413 120.400 -0.150 0.000 2.911 237 D HA -0.222 4.417 4.640 -0.001 0.000 0.227 237 D C -0.289 175.932 176.300 -0.132 0.000 1.164 237 D CA 1.003 54.929 54.000 -0.124 0.000 0.782 237 D CB -0.664 40.073 40.800 -0.105 0.000 1.094 237 D HN 0.613 nan 8.370 nan 0.000 0.425 238 K N 0.177 120.480 120.400 -0.161 0.000 2.426 238 K HA 0.450 4.769 4.320 -0.001 0.000 0.251 238 K C -2.633 173.876 176.600 -0.153 0.000 0.941 238 K CA -1.689 54.503 56.287 -0.158 0.000 0.808 238 K CB 2.844 35.224 32.500 -0.201 0.000 1.265 238 K HN -0.200 nan 8.250 nan 0.000 0.432 239 P HA 0.019 nan 4.420 nan 0.000 0.271 239 P C -0.501 176.708 177.300 -0.152 0.000 1.216 239 P CA -0.409 62.615 63.100 -0.126 0.000 0.776 239 P CB 0.789 32.428 31.700 -0.102 0.000 0.881 240 V N 1.686 121.509 119.914 -0.151 0.000 2.513 240 V HA 0.585 4.704 4.120 -0.001 0.000 0.299 240 V C -0.169 175.828 176.094 -0.163 0.000 1.035 240 V CA -0.881 61.327 62.300 -0.153 0.000 0.889 240 V CB 1.565 33.322 31.823 -0.110 0.000 0.988 240 V HN 0.313 nan 8.190 nan 0.000 0.440 241 I N 6.634 127.084 120.570 -0.201 0.000 2.378 241 I HA 0.615 4.784 4.170 -0.001 0.000 0.291 241 I C 0.048 176.042 176.117 -0.205 0.000 0.992 241 I CA -0.424 60.733 61.300 -0.240 0.000 1.154 241 I CB 1.682 39.443 38.000 -0.399 0.000 1.315 241 I HN 0.873 nan 8.210 nan 0.000 0.448 242 M N 4.583 124.090 119.600 -0.156 0.000 2.631 242 M HA 0.775 5.254 4.480 -0.001 0.000 0.288 242 M C -0.597 175.663 176.300 -0.068 0.000 1.260 242 M CA -0.617 54.621 55.300 -0.103 0.000 0.842 242 M CB 2.163 34.739 32.600 -0.041 0.000 1.743 242 M HN 0.459 nan 8.290 nan 0.000 0.461 243 G N 0.605 109.391 108.800 -0.022 0.000 2.528 243 G HA2 0.380 4.340 3.960 -0.001 0.000 0.289 243 G HA3 0.380 4.340 3.960 -0.001 0.000 0.289 243 G C 0.139 175.102 174.900 0.106 0.000 1.192 243 G CA -0.682 44.443 45.100 0.042 0.000 0.921 243 G HN 0.997 nan 8.290 nan 0.000 0.512 244 R N -1.231 119.370 120.500 0.168 0.000 2.081 244 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 244 R C 2.007 178.473 176.300 0.277 0.000 1.131 244 R CA 1.415 57.681 56.100 0.277 0.000 0.960 244 R CB -0.464 30.024 30.300 0.314 0.000 0.856 244 R HN 0.816 nan 8.270 nan 0.000 0.436 245 H N -0.389 118.752 119.070 0.119 0.000 2.387 245 H HA -0.096 4.458 4.556 -0.002 0.000 0.299 245 H C 1.288 176.642 175.328 0.044 0.000 1.099 245 H CA 2.052 58.141 56.048 0.068 0.000 1.315 245 H CB 0.241 30.027 29.762 0.039 0.000 1.380 245 H HN 0.228 nan 8.280 nan 0.000 0.513 246 T N 0.910 115.489 114.554 0.042 0.000 2.777 246 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 246 T C 1.769 176.474 174.700 0.008 0.000 1.040 246 T CA 1.130 63.219 62.100 -0.018 0.000 1.141 246 T CB -0.644 68.236 68.868 0.019 0.000 0.868 246 T HN 0.580 nan 8.240 nan 0.000 0.444 247 W N 2.209 123.448 121.300 -0.101 0.000 2.318 247 W HA -0.219 4.437 4.660 -0.006 0.000 0.313 247 W C 1.800 178.270 176.519 -0.082 0.000 1.221 247 W CA 1.515 58.798 57.345 -0.102 0.000 1.266 247 W CB -0.128 29.259 29.460 -0.123 0.000 1.150 247 W HN 0.409 nan 8.180 nan 0.000 0.496 248 E N 0.220 120.278 120.200 -0.237 0.000 2.072 248 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 248 E C 2.325 178.706 176.600 -0.366 0.000 0.985 248 E CA 1.847 58.027 56.400 -0.366 0.000 0.801 248 E CB -0.478 29.102 29.700 -0.201 0.000 0.750 248 E HN 0.112 nan 8.360 nan 0.000 0.452 249 S N 0.856 116.350 115.700 -0.344 0.000 2.370 249 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 249 S C 2.029 176.488 174.600 -0.236 0.000 1.033 249 S CA 0.892 58.920 58.200 -0.287 0.000 1.011 249 S CB -0.161 62.878 63.200 -0.268 0.000 0.852 249 S HN 0.211 nan 8.310 nan 0.000 0.457 250 I N 0.458 120.887 120.570 -0.236 0.000 2.286 250 I HA -0.027 4.142 4.170 -0.001 0.000 0.245 250 I C 2.224 178.185 176.117 -0.261 0.000 1.104 250 I CA 0.962 62.143 61.300 -0.198 0.000 1.397 250 I CB -0.577 37.358 38.000 -0.109 0.000 1.072 250 I HN 0.510 nan 8.210 nan 0.000 0.417 251 G N 1.595 110.130 108.800 -0.441 0.000 2.225 251 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.254 251 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.254 251 G C 0.472 175.083 174.900 -0.481 0.000 0.988 251 G CA 0.374 45.203 45.100 -0.451 0.000 0.625 251 G HN 0.566 nan 8.290 nan 0.000 0.527 252 R N -1.186 119.047 120.500 -0.445 0.000 2.712 252 R HA 0.573 4.913 4.340 -0.001 0.000 0.272 252 R C -3.490 172.870 176.300 0.099 0.000 1.032 252 R CA -1.617 54.384 56.100 -0.166 0.000 0.874 252 R CB 0.499 30.765 30.300 -0.057 0.000 1.256 252 R HN 0.048 nan 8.270 nan 0.000 0.468 253 P HA 0.120 nan 4.420 nan 0.000 0.269 253 P C -0.519 176.883 177.300 0.169 0.000 1.215 253 P CA -0.338 62.965 63.100 0.338 0.000 0.780 253 P CB 0.454 32.270 31.700 0.193 0.000 0.898 254 L N 4.413 125.722 121.223 0.144 0.000 2.361 254 L HA 0.260 4.600 4.340 -0.001 0.000 0.278 254 L C -1.734 175.163 176.870 0.045 0.000 1.113 254 L CA -1.893 53.006 54.840 0.097 0.000 0.849 254 L CB 0.114 42.247 42.059 0.123 0.000 1.155 254 L HN 0.248 nan 8.230 nan 0.000 0.452 255 P HA 0.033 nan 4.420 nan 0.000 0.268 255 P C 0.698 177.987 177.300 -0.018 0.000 1.205 255 P CA 0.341 63.446 63.100 0.008 0.000 0.771 255 P CB 0.990 32.695 31.700 0.008 0.000 0.858 256 G N 1.841 110.624 108.800 -0.028 0.000 2.147 256 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 256 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 256 G C 0.068 174.927 174.900 -0.069 0.000 1.005 256 G CA -0.124 44.948 45.100 -0.047 0.000 0.713 256 G HN 0.700 nan 8.290 nan 0.000 0.515 257 R N -0.889 119.571 120.500 -0.067 0.000 2.626 257 R HA 0.460 4.799 4.340 -0.001 0.000 0.274 257 R C -0.168 176.083 176.300 -0.082 0.000 1.031 257 R CA -0.960 55.086 56.100 -0.090 0.000 0.898 257 R CB 1.375 31.613 30.300 -0.103 0.000 1.222 257 R HN 0.156 nan 8.270 nan 0.000 0.455 258 K N 2.064 122.408 120.400 -0.093 0.000 2.402 258 K HA 0.097 4.417 4.320 -0.001 0.000 0.285 258 K C -0.729 175.798 176.600 -0.121 0.000 1.054 258 K CA 0.236 56.465 56.287 -0.097 0.000 1.001 258 K CB 0.355 32.801 32.500 -0.091 0.000 0.946 258 K HN 0.462 nan 8.250 nan 0.000 0.473 259 N N 5.624 124.238 118.700 -0.143 0.000 2.426 259 N HA 0.228 4.968 4.740 -0.001 0.000 0.257 259 N C -0.842 174.492 175.510 -0.294 0.000 1.002 259 N CA -0.401 52.531 53.050 -0.198 0.000 0.942 259 N CB 0.978 39.342 38.487 -0.206 0.000 1.112 259 N HN 0.414 nan 8.380 nan 0.000 0.499 260 I N 3.183 123.584 120.570 -0.281 0.000 2.406 260 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 260 I C -0.628 175.262 176.117 -0.378 0.000 0.999 260 I CA -0.781 60.334 61.300 -0.309 0.000 1.124 260 I CB 1.590 39.478 38.000 -0.186 0.000 1.289 260 I HN 0.274 nan 8.210 nan 0.000 0.441 261 I N 7.142 127.382 120.570 -0.550 0.000 2.355 261 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 261 I C -0.535 175.446 176.117 -0.226 0.000 0.999 261 I CA -0.467 60.500 61.300 -0.556 0.000 1.163 261 I CB 1.520 38.754 38.000 -1.277 0.000 1.316 261 I HN 0.315 nan 8.210 nan 0.000 0.454 262 L N 7.287 128.464 121.223 -0.075 0.000 2.282 262 L HA 0.666 5.006 4.340 -0.001 0.000 0.287 262 L C -0.141 176.789 176.870 0.100 0.000 1.075 262 L CA 0.523 55.392 54.840 0.049 0.000 0.839 262 L CB 0.250 42.374 42.059 0.108 0.000 1.219 262 L HN 0.599 nan 8.230 nan 0.000 0.434 263 S N 2.375 118.168 115.700 0.154 0.000 2.546 263 S HA 0.462 4.931 4.470 -0.001 0.000 0.274 263 S C 0.628 175.310 174.600 0.136 0.000 1.121 263 S CA -0.308 57.996 58.200 0.174 0.000 0.887 263 S CB 1.862 65.231 63.200 0.282 0.000 1.094 263 S HN 0.579 nan 8.310 nan 0.000 0.474 264 S N 1.591 117.349 115.700 0.098 0.000 2.489 264 S HA 0.133 4.602 4.470 -0.001 0.000 0.228 264 S C 0.229 174.860 174.600 0.051 0.000 0.995 264 S CA 0.706 58.945 58.200 0.065 0.000 0.934 264 S CB -0.100 63.129 63.200 0.048 0.000 0.771 264 S HN 0.655 nan 8.310 nan 0.000 0.522 265 Q N 1.348 121.184 119.800 0.059 0.000 2.235 265 Q HA 0.411 4.750 4.340 -0.001 0.000 0.256 265 Q C -2.392 173.593 176.000 -0.025 0.000 0.951 265 Q CA -2.154 53.660 55.803 0.020 0.000 0.890 265 Q CB 0.467 29.224 28.738 0.031 0.000 1.279 265 Q HN 0.079 nan 8.270 nan 0.000 0.444 266 P HA 0.076 nan 4.420 nan 0.000 0.270 266 P C -0.431 176.594 177.300 -0.459 0.000 1.227 266 P CA -0.203 62.776 63.100 -0.201 0.000 0.788 266 P CB 0.451 32.056 31.700 -0.158 0.000 0.926 267 G N -0.755 107.590 108.800 -0.758 0.000 2.356 267 G HA2 0.468 4.427 3.960 -0.001 0.000 0.322 267 G HA3 0.468 4.427 3.960 -0.001 0.000 0.322 267 G C 0.328 174.568 174.900 -1.100 0.000 1.125 267 G CA -0.464 43.602 45.100 -1.722 0.000 0.885 267 G HN 0.497 nan 8.290 nan 0.000 0.467 268 T N -1.375 112.607 114.554 -0.953 0.000 3.215 268 T HA 0.325 4.675 4.350 -0.001 0.000 0.271 268 T C -0.203 174.565 174.700 0.114 0.000 1.012 268 T CA -0.394 61.569 62.100 -0.228 0.000 0.899 268 T CB 0.320 69.147 68.868 -0.069 0.000 1.089 268 T HN 0.433 nan 8.240 nan 0.000 0.552 269 D N 0.079 120.616 120.400 0.228 0.000 2.878 269 D HA 0.167 4.806 4.640 -0.001 0.000 0.211 269 D C -0.783 175.739 176.300 0.370 0.000 1.271 269 D CA -0.309 53.927 54.000 0.393 0.000 0.845 269 D CB 2.206 43.399 40.800 0.654 0.000 1.679 269 D HN -0.157 nan 8.370 nan 0.000 0.536 270 D N 1.655 122.183 120.400 0.212 0.000 2.348 270 D HA 0.058 4.697 4.640 -0.001 0.000 0.211 270 D C 1.420 177.791 176.300 0.117 0.000 0.998 270 D CA 0.284 54.373 54.000 0.148 0.000 0.873 270 D CB 0.537 41.391 40.800 0.089 0.000 0.925 270 D HN 0.305 nan 8.370 nan 0.000 0.524 271 R N 0.393 120.967 120.500 0.125 0.000 2.299 271 R HA 0.070 4.410 4.340 -0.001 0.000 0.197 271 R C 0.876 177.162 176.300 -0.023 0.000 0.971 271 R CA 0.131 56.273 56.100 0.071 0.000 1.030 271 R CB 0.594 30.966 30.300 0.120 0.000 0.932 271 R HN 0.087 nan 8.270 nan 0.000 0.477 272 V N -3.647 116.193 119.914 -0.124 0.000 3.155 272 V HA 0.550 4.669 4.120 -0.001 0.000 0.313 272 V C -0.353 175.558 176.094 -0.306 0.000 1.162 272 V CA -0.896 61.195 62.300 -0.348 0.000 1.048 272 V CB 2.243 33.585 31.823 -0.801 0.000 1.092 272 V HN -0.199 nan 8.190 nan 0.000 0.447 273 T N 1.825 116.157 114.554 -0.370 0.000 2.824 273 T HA 0.588 4.938 4.350 -0.001 0.000 0.280 273 T C -1.252 173.244 174.700 -0.340 0.000 0.995 273 T CA 0.235 62.219 62.100 -0.193 0.000 1.009 273 T CB 0.881 69.675 68.868 -0.122 0.000 0.955 273 T HN 0.710 nan 8.240 nan 0.000 0.452 274 W N 2.725 123.945 121.300 -0.132 0.000 2.573 274 W HA 0.638 5.300 4.660 0.003 0.000 0.326 274 W C -0.338 176.139 176.519 -0.070 0.000 1.049 274 W CA -0.728 56.544 57.345 -0.121 0.000 1.220 274 W CB 1.155 30.547 29.460 -0.115 0.000 1.373 274 W HN 0.562 nan 8.180 nan 0.000 0.507 275 V N -0.293 119.707 119.914 0.143 0.000 3.130 275 V HA 0.571 4.690 4.120 -0.001 0.000 0.310 275 V C 0.028 176.186 176.094 0.106 0.000 1.158 275 V CA -1.388 60.970 62.300 0.098 0.000 1.029 275 V CB 2.481 34.336 31.823 0.054 0.000 1.057 275 V HN 0.680 nan 8.190 nan 0.000 0.436 276 K N 0.892 121.340 120.400 0.080 0.000 2.391 276 K HA 0.351 4.671 4.320 -0.001 0.000 0.197 276 K C 0.564 177.197 176.600 0.054 0.000 1.087 276 K CA 0.845 57.174 56.287 0.070 0.000 1.012 276 K CB 1.039 33.570 32.500 0.052 0.000 0.925 276 K HN 0.929 nan 8.250 nan 0.000 0.547 277 S N -1.239 114.491 115.700 0.050 0.000 2.618 277 S HA 0.252 4.722 4.470 -0.001 0.000 0.277 277 S C 1.036 175.658 174.600 0.036 0.000 1.138 277 S CA -0.877 57.340 58.200 0.029 0.000 0.844 277 S CB 1.776 64.983 63.200 0.012 0.000 1.127 277 S HN -0.199 nan 8.310 nan 0.000 0.474 278 V N 1.532 121.431 119.914 -0.026 0.000 2.287 278 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 278 V C 2.151 178.259 176.094 0.023 0.000 1.053 278 V CA 2.460 64.716 62.300 -0.074 0.000 1.027 278 V CB -0.887 30.719 31.823 -0.361 0.000 0.646 278 V HN 0.911 nan 8.190 nan 0.000 0.447 279 D N -0.261 120.137 120.400 -0.004 0.000 2.123 279 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 279 D C 2.229 178.555 176.300 0.043 0.000 0.992 279 D CA 1.349 55.361 54.000 0.020 0.000 0.833 279 D CB -0.173 40.630 40.800 0.004 0.000 0.954 279 D HN 0.588 nan 8.370 nan 0.000 0.455 280 E N 0.527 120.752 120.200 0.042 0.000 2.150 280 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 280 E C 2.084 178.717 176.600 0.055 0.000 0.985 280 E CA 0.813 57.239 56.400 0.043 0.000 0.814 280 E CB 0.012 29.735 29.700 0.040 0.000 0.752 280 E HN 0.186 nan 8.360 nan 0.000 0.466 281 A N 1.295 124.170 122.820 0.091 0.000 1.873 281 A HA -0.165 4.155 4.320 -0.001 0.000 0.215 281 A C 2.182 179.824 177.584 0.096 0.000 1.186 281 A CA 1.041 53.141 52.037 0.105 0.000 0.616 281 A CB -0.567 18.563 19.000 0.217 0.000 0.823 281 A HN 0.110 nan 8.150 nan 0.000 0.442 282 I N -0.012 120.643 120.570 0.142 0.000 2.127 282 I HA -0.317 3.853 4.170 -0.001 0.000 0.241 282 I C 2.972 179.121 176.117 0.052 0.000 1.075 282 I CA 1.292 62.656 61.300 0.108 0.000 1.334 282 I CB -0.338 37.737 38.000 0.125 0.000 1.040 282 I HN 0.344 nan 8.210 nan 0.000 0.405 283 A N 0.593 123.439 122.820 0.043 0.000 1.933 283 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 283 A C 2.519 180.110 177.584 0.012 0.000 1.175 283 A CA 1.802 53.853 52.037 0.024 0.000 0.628 283 A CB -0.930 18.082 19.000 0.021 0.000 0.814 283 A HN 0.450 nan 8.150 nan 0.000 0.444 284 A N -1.174 121.652 122.820 0.010 0.000 2.024 284 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 284 A C 2.146 179.717 177.584 -0.021 0.000 1.164 284 A CA 1.662 53.694 52.037 -0.008 0.000 0.643 284 A CB -1.216 17.775 19.000 -0.015 0.000 0.806 284 A HN 0.613 nan 8.150 nan 0.000 0.451 285 C N -1.741 117.549 119.300 -0.017 0.000 2.456 285 C HA 0.389 4.849 4.460 -0.001 0.000 0.279 285 C C 1.901 176.877 174.990 -0.024 0.000 1.427 285 C CA 0.287 59.287 59.018 -0.029 0.000 1.778 285 C CB -1.762 25.964 27.740 -0.024 0.000 1.842 285 C HN 1.107 nan 8.230 nan 0.000 0.531 286 G N 0.751 109.544 108.800 -0.013 0.000 2.598 286 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 286 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 286 G C -0.525 174.370 174.900 -0.008 0.000 1.302 286 G CA 0.289 45.382 45.100 -0.011 0.000 0.903 286 G HN 0.453 nan 8.290 nan 0.000 0.575 287 D N 0.586 120.980 120.400 -0.010 0.000 2.483 287 D HA 0.463 5.102 4.640 -0.001 0.000 0.220 287 D C 0.588 176.879 176.300 -0.014 0.000 1.173 287 D CA 0.469 54.464 54.000 -0.008 0.000 0.964 287 D CB 0.118 40.914 40.800 -0.007 0.000 1.046 287 D HN 1.211 nan 8.370 nan 0.000 0.517 288 V N 1.554 121.459 119.914 -0.015 0.000 3.040 288 V HA 0.599 4.718 4.120 -0.001 0.000 0.312 288 V C -1.799 174.285 176.094 -0.016 0.000 1.115 288 V CA -1.563 60.724 62.300 -0.023 0.000 0.998 288 V CB 1.328 33.130 31.823 -0.036 0.000 1.042 288 V HN 0.099 nan 8.190 nan 0.000 0.433 289 P HA 0.161 nan 4.420 nan 0.000 0.222 289 P C 0.003 177.300 177.300 -0.004 0.000 1.153 289 P CA 0.967 64.061 63.100 -0.011 0.000 0.798 289 P CB 0.343 32.032 31.700 -0.018 0.000 0.796 290 E N -0.540 119.649 120.200 -0.018 0.000 2.347 290 E HA 0.333 4.683 4.350 -0.001 0.000 0.285 290 E C -1.437 175.136 176.600 -0.045 0.000 0.925 290 E CA -0.519 55.873 56.400 -0.014 0.000 0.779 290 E CB 1.245 30.939 29.700 -0.009 0.000 1.233 290 E HN -0.139 nan 8.360 nan 0.000 0.414 291 I N 4.246 124.795 120.570 -0.034 0.000 2.377 291 I HA 0.330 4.499 4.170 -0.001 0.000 0.293 291 I C -0.215 175.846 176.117 -0.094 0.000 0.987 291 I CA -0.836 60.422 61.300 -0.070 0.000 1.185 291 I CB 1.356 39.329 38.000 -0.045 0.000 1.341 291 I HN 0.410 nan 8.210 nan 0.000 0.455 292 M N 6.707 126.215 119.600 -0.153 0.000 2.088 292 M HA 0.364 4.844 4.480 -0.001 0.000 0.346 292 M C -0.673 175.526 176.300 -0.169 0.000 1.111 292 M CA -0.697 54.499 55.300 -0.173 0.000 1.017 292 M CB 1.295 33.730 32.600 -0.275 0.000 1.568 292 M HN 0.148 nan 8.290 nan 0.000 0.445 293 V N 5.967 125.809 119.914 -0.120 0.000 2.370 293 V HA 0.329 4.448 4.120 -0.001 0.000 0.279 293 V C 1.097 177.238 176.094 0.077 0.000 1.029 293 V CA -0.262 61.938 62.300 -0.167 0.000 0.870 293 V CB 1.164 32.824 31.823 -0.273 0.000 0.984 293 V HN 0.878 nan 8.190 nan 0.000 0.451 294 I N 2.186 122.779 120.570 0.038 0.000 4.025 294 I HA 0.748 4.917 4.170 -0.001 0.000 0.336 294 I C 0.755 176.918 176.117 0.077 0.000 1.390 294 I CA 0.341 61.775 61.300 0.224 0.000 1.099 294 I CB 0.218 38.416 38.000 0.330 0.000 1.049 294 I HN 0.739 nan 8.210 nan 0.000 0.394 295 G N 1.034 109.618 108.800 -0.361 0.000 2.384 295 G HA2 0.171 4.130 3.960 -0.001 0.000 0.204 295 G HA3 0.171 4.130 3.960 -0.001 0.000 0.204 295 G C 0.243 174.892 174.900 -0.417 0.000 1.237 295 G CA -0.260 44.289 45.100 -0.919 0.000 1.060 295 G HN 1.092 nan 8.290 nan 0.000 0.514 296 G N -0.696 107.945 108.800 -0.265 0.000 3.476 296 G HA2 0.262 4.222 3.960 -0.001 0.000 0.699 296 G HA3 0.262 4.222 3.960 -0.001 0.000 0.699 296 G C 1.748 176.503 174.900 -0.242 0.000 1.341 296 G CA 1.220 46.208 45.100 -0.188 0.000 1.161 296 G HN 2.386 nan 8.290 nan 0.000 0.511 297 G N 0.377 109.213 108.800 0.061 0.000 2.529 297 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 297 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 297 G C 1.904 176.869 174.900 0.109 0.000 1.177 297 G CA 1.525 46.735 45.100 0.183 0.000 0.773 297 G HN 0.643 nan 8.290 nan 0.000 0.573 298 R N -0.102 120.431 120.500 0.055 0.000 2.081 298 R HA 0.002 4.341 4.340 -0.001 0.000 0.235 298 R C 2.791 179.134 176.300 0.072 0.000 1.131 298 R CA 0.937 57.071 56.100 0.056 0.000 0.960 298 R CB -1.121 29.205 30.300 0.044 0.000 0.856 298 R HN 0.364 nan 8.270 nan 0.000 0.436 299 V N 0.565 120.503 119.914 0.040 0.000 2.295 299 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 299 V C 2.052 178.280 176.094 0.223 0.000 1.049 299 V CA 1.625 63.998 62.300 0.122 0.000 1.024 299 V CB -0.621 31.190 31.823 -0.021 0.000 0.648 299 V HN 0.168 nan 8.190 nan 0.000 0.447 300 Y N 0.901 121.286 120.300 0.142 0.000 2.128 300 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 300 Y C 2.527 178.430 175.900 0.004 0.000 1.154 300 Y CA 1.503 59.633 58.100 0.049 0.000 1.149 300 Y CB -0.915 37.472 38.460 -0.121 0.000 0.976 300 Y HN 0.363 nan 8.280 nan 0.000 0.505 301 E N -0.141 120.148 120.200 0.148 0.000 2.070 301 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 301 E C 2.139 178.778 176.600 0.065 0.000 1.004 301 E CA 1.747 58.188 56.400 0.069 0.000 0.805 301 E CB -0.273 29.459 29.700 0.055 0.000 0.744 301 E HN 0.620 nan 8.360 nan 0.000 0.451 302 Q N -0.659 119.177 119.800 0.060 0.000 2.119 302 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 302 Q C 1.747 177.654 176.000 -0.155 0.000 0.972 302 Q CA 1.078 56.836 55.803 -0.076 0.000 0.847 302 Q CB 0.011 28.651 28.738 -0.163 0.000 0.903 302 Q HN 0.273 nan 8.270 nan 0.000 0.433 303 F N -0.404 119.589 119.950 0.072 0.000 2.619 303 F HA -0.019 4.507 4.527 -0.002 0.000 0.293 303 F C 1.803 177.670 175.800 0.112 0.000 1.119 303 F CA -0.095 57.960 58.000 0.091 0.000 1.445 303 F CB 0.031 39.095 39.000 0.108 0.000 1.119 303 F HN 0.048 nan 8.300 nan 0.000 0.573 304 L N 1.852 123.224 121.223 0.249 0.000 2.021 304 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 304 L C -0.792 176.210 176.870 0.220 0.000 1.074 304 L CA 2.417 57.377 54.840 0.201 0.000 0.760 304 L CB -1.704 40.408 42.059 0.089 0.000 0.889 304 L HN -0.071 nan 8.230 nan 0.000 0.433 305 P HA -0.112 nan 4.420 nan 0.000 0.223 305 P C 1.101 178.479 177.300 0.130 0.000 1.151 305 P CA 1.404 64.585 63.100 0.134 0.000 0.787 305 P CB 0.019 31.764 31.700 0.075 0.000 0.788 306 K N -0.868 119.615 120.400 0.140 0.000 2.459 306 K HA 0.201 4.520 4.320 -0.001 0.000 0.193 306 K C 0.821 177.536 176.600 0.191 0.000 1.030 306 K CA -0.098 56.274 56.287 0.142 0.000 1.026 306 K CB 0.032 32.616 32.500 0.141 0.000 0.809 306 K HN 0.058 nan 8.250 nan 0.000 0.504 307 A N 0.949 123.921 122.820 0.252 0.000 2.331 307 A HA 0.130 4.449 4.320 -0.001 0.000 0.283 307 A C 0.532 178.308 177.584 0.320 0.000 1.142 307 A CA -0.365 51.851 52.037 0.299 0.000 0.812 307 A CB 0.614 19.822 19.000 0.346 0.000 1.074 307 A HN 0.058 nan 8.150 nan 0.000 0.497 308 Q N 0.215 120.175 119.800 0.267 0.000 2.317 308 Q HA 0.161 4.500 4.340 -0.001 0.000 0.220 308 Q C -0.005 176.219 176.000 0.372 0.000 0.873 308 Q CA 0.685 56.617 55.803 0.215 0.000 0.936 308 Q CB 0.578 29.379 28.738 0.105 0.000 1.105 308 Q HN 0.754 nan 8.270 nan 0.000 0.520 309 K N 0.287 120.930 120.400 0.406 0.000 2.498 309 K HA 0.511 4.830 4.320 -0.001 0.000 0.254 309 K C -1.614 175.091 176.600 0.175 0.000 0.933 309 K CA -0.389 56.077 56.287 0.298 0.000 0.806 309 K CB 1.439 34.020 32.500 0.134 0.000 1.301 309 K HN -0.076 nan 8.250 nan 0.000 0.432 310 L N 4.107 125.307 121.223 -0.038 0.000 2.381 310 L HA 0.471 4.810 4.340 -0.001 0.000 0.274 310 L C -1.378 175.443 176.870 -0.081 0.000 0.988 310 L CA -1.044 53.718 54.840 -0.129 0.000 0.824 310 L CB 1.403 43.140 42.059 -0.536 0.000 1.263 310 L HN 0.601 nan 8.230 nan 0.000 0.410 311 Y N 4.075 124.370 120.300 -0.009 0.000 2.356 311 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 311 Y C -0.209 175.743 175.900 0.086 0.000 0.958 311 Y CA -0.506 57.680 58.100 0.144 0.000 1.196 311 Y CB 1.252 39.793 38.460 0.135 0.000 1.137 311 Y HN 0.329 nan 8.280 nan 0.000 0.485 312 L N 3.300 124.588 121.223 0.108 0.000 2.346 312 L HA 0.604 4.943 4.340 -0.001 0.000 0.276 312 L C -0.230 176.529 176.870 -0.186 0.000 1.006 312 L CA -0.723 53.991 54.840 -0.209 0.000 0.817 312 L CB 2.056 43.761 42.059 -0.590 0.000 1.272 312 L HN 0.462 nan 8.230 nan 0.000 0.421 313 T N 1.433 115.885 114.554 -0.169 0.000 2.770 313 T HA 0.327 4.676 4.350 -0.001 0.000 0.297 313 T C -0.354 174.168 174.700 -0.298 0.000 0.997 313 T CA -0.494 61.505 62.100 -0.169 0.000 0.949 313 T CB -0.003 68.854 68.868 -0.019 0.000 0.941 313 T HN 0.297 nan 8.240 nan 0.000 0.457 314 H N 3.795 122.804 119.070 -0.102 0.000 2.652 314 H HA 0.396 4.952 4.556 -0.001 0.000 0.298 314 H C -0.076 175.182 175.328 -0.116 0.000 1.076 314 H CA -0.278 55.721 56.048 -0.082 0.000 1.360 314 H CB 0.784 30.524 29.762 -0.038 0.000 1.421 314 H HN 0.483 nan 8.280 nan 0.000 0.464 315 I N 2.408 122.964 120.570 -0.023 0.000 2.441 315 I HA 0.003 4.172 4.170 -0.001 0.000 0.295 315 I C 0.431 176.553 176.117 0.009 0.000 0.994 315 I CA -0.667 60.558 61.300 -0.125 0.000 1.144 315 I CB 1.782 39.505 38.000 -0.462 0.000 1.314 315 I HN 0.433 nan 8.210 nan 0.000 0.445 316 D N 6.311 126.744 120.400 0.056 0.000 2.563 316 D HA 0.458 5.098 4.640 -0.001 0.000 0.222 316 D C -0.677 175.725 176.300 0.170 0.000 1.145 316 D CA -0.016 54.056 54.000 0.120 0.000 1.001 316 D CB 0.364 41.250 40.800 0.143 0.000 1.049 316 D HN 0.562 nan 8.370 nan 0.000 0.515 317 A N 2.910 125.797 122.820 0.111 0.000 2.356 317 A HA 0.508 4.827 4.320 -0.001 0.000 0.310 317 A C -0.304 177.349 177.584 0.114 0.000 1.075 317 A CA -0.767 51.324 52.037 0.091 0.000 0.746 317 A CB 1.393 20.318 19.000 -0.124 0.000 1.221 317 A HN 0.229 nan 8.150 nan 0.000 0.443 318 E N 1.773 122.041 120.200 0.114 0.000 2.014 318 E HA 0.445 4.795 4.350 -0.001 0.000 0.275 318 E C -0.731 175.903 176.600 0.058 0.000 0.997 318 E CA -0.032 56.419 56.400 0.085 0.000 0.804 318 E CB 1.275 31.024 29.700 0.081 0.000 1.090 318 E HN 0.701 nan 8.360 nan 0.000 0.401 319 V N 0.097 120.033 119.914 0.037 0.000 2.925 319 V HA 0.455 4.574 4.120 -0.001 0.000 0.311 319 V C 0.018 176.110 176.094 -0.003 0.000 1.104 319 V CA -1.134 61.163 62.300 -0.005 0.000 0.954 319 V CB 2.378 34.159 31.823 -0.071 0.000 1.022 319 V HN 0.380 nan 8.190 nan 0.000 0.427 320 E N 1.736 121.930 120.200 -0.011 0.000 2.223 320 E HA 0.502 4.852 4.350 -0.001 0.000 0.282 320 E C 0.160 176.738 176.600 -0.036 0.000 1.046 320 E CA 0.050 56.451 56.400 0.002 0.000 0.857 320 E CB 1.506 31.215 29.700 0.014 0.000 1.055 320 E HN 1.108 nan 8.360 nan 0.000 0.409 321 G N 3.388 112.156 108.800 -0.053 0.000 2.389 321 G HA2 0.092 4.051 3.960 -0.001 0.000 0.317 321 G HA3 0.092 4.051 3.960 -0.001 0.000 0.317 321 G C 0.102 174.929 174.900 -0.121 0.000 1.137 321 G CA -0.419 44.561 45.100 -0.200 0.000 0.870 321 G HN 0.471 nan 8.290 nan 0.000 0.496 322 D N -0.449 119.883 120.400 -0.113 0.000 2.149 322 D HA 0.072 4.711 4.640 -0.001 0.000 0.206 322 D C 1.765 178.049 176.300 -0.028 0.000 0.967 322 D CA 1.413 55.383 54.000 -0.050 0.000 0.848 322 D CB 0.207 40.973 40.800 -0.056 0.000 0.998 322 D HN 0.535 nan 8.370 nan 0.000 0.474 323 T N -1.829 112.684 114.554 -0.068 0.000 2.912 323 T HA 0.527 4.876 4.350 -0.001 0.000 0.288 323 T C -0.409 174.243 174.700 -0.080 0.000 1.030 323 T CA -0.864 61.246 62.100 0.016 0.000 1.020 323 T CB 2.263 71.167 68.868 0.060 0.000 1.056 323 T HN -0.008 nan 8.240 nan 0.000 0.480 324 H N 0.233 119.390 119.070 0.144 0.000 2.747 324 H HA 0.387 4.942 4.556 -0.001 0.000 0.371 324 H C -0.903 174.578 175.328 0.256 0.000 1.161 324 H CA -0.691 55.471 56.048 0.189 0.000 1.167 324 H CB 1.852 31.701 29.762 0.146 0.000 1.732 324 H HN 0.607 nan 8.280 nan 0.000 0.544 325 F N 3.051 123.152 119.950 0.252 0.000 2.602 325 F HA 0.086 4.612 4.527 -0.002 0.000 0.367 325 F C -1.831 174.089 175.800 0.201 0.000 1.126 325 F CA -1.207 56.900 58.000 0.179 0.000 1.321 325 F CB 0.422 39.474 39.000 0.086 0.000 1.094 325 F HN 0.319 nan 8.300 nan 0.000 0.594 326 P HA -0.024 nan 4.420 nan 0.000 0.267 326 P C -1.210 176.143 177.300 0.089 0.000 1.200 326 P CA -0.050 62.977 63.100 -0.122 0.000 0.772 326 P CB 0.400 31.951 31.700 -0.248 0.000 0.855 327 D N 1.210 121.668 120.400 0.096 0.000 2.414 327 D HA 0.167 4.806 4.640 -0.001 0.000 0.242 327 D C -0.840 175.575 176.300 0.192 0.000 1.129 327 D CA 0.415 54.473 54.000 0.097 0.000 0.885 327 D CB 0.100 40.923 40.800 0.038 0.000 1.198 327 D HN 0.301 nan 8.370 nan 0.000 0.437 328 Y N -0.189 120.191 120.300 0.133 0.000 2.581 328 Y HA 0.558 5.107 4.550 -0.001 0.000 0.345 328 Y C -1.095 174.917 175.900 0.187 0.000 1.036 328 Y CA -1.272 56.936 58.100 0.181 0.000 1.042 328 Y CB 0.991 39.538 38.460 0.146 0.000 1.289 328 Y HN 0.078 nan 8.280 nan 0.000 0.471 329 E N 3.038 123.419 120.200 0.302 0.000 2.089 329 E HA 0.247 4.596 4.350 -0.001 0.000 0.284 329 E C -2.221 174.594 176.600 0.358 0.000 1.023 329 E CA -2.463 54.052 56.400 0.192 0.000 0.819 329 E CB 1.348 31.162 29.700 0.189 0.000 1.076 329 E HN 0.542 nan 8.360 nan 0.000 0.396 330 P HA -0.210 nan 4.420 nan 0.000 0.217 330 P C 0.920 178.416 177.300 0.328 0.000 1.151 330 P CA 1.317 64.608 63.100 0.318 0.000 0.849 330 P CB 0.247 32.024 31.700 0.129 0.000 0.787 331 D N -1.424 119.102 120.400 0.210 0.000 2.378 331 D HA -0.141 4.498 4.640 -0.001 0.000 0.222 331 D C 0.676 177.065 176.300 0.148 0.000 0.980 331 D CA 0.796 54.890 54.000 0.157 0.000 0.907 331 D CB -0.718 40.137 40.800 0.091 0.000 0.899 331 D HN 0.134 nan 8.370 nan 0.000 0.527 332 D N -0.660 119.872 120.400 0.220 0.000 2.340 332 D HA 0.065 4.704 4.640 -0.001 0.000 0.220 332 D C -0.285 175.879 176.300 -0.225 0.000 1.039 332 D CA 0.206 54.219 54.000 0.020 0.000 0.866 332 D CB 0.043 40.862 40.800 0.033 0.000 0.913 332 D HN 0.308 nan 8.370 nan 0.000 0.523 333 W N 0.593 121.966 121.300 0.122 0.000 2.902 333 W HA 0.404 5.064 4.660 -0.001 0.000 0.346 333 W C -0.036 176.531 176.519 0.081 0.000 1.139 333 W CA -0.953 56.452 57.345 0.099 0.000 1.139 333 W CB 1.251 30.782 29.460 0.117 0.000 1.439 333 W HN -0.385 nan 8.180 nan 0.000 0.558 334 E N 1.161 121.543 120.200 0.302 0.000 2.218 334 E HA 0.354 4.703 4.350 -0.001 0.000 0.263 334 E C -0.877 175.840 176.600 0.196 0.000 0.879 334 E CA -0.474 56.040 56.400 0.190 0.000 0.762 334 E CB 1.624 31.388 29.700 0.107 0.000 1.166 334 E HN 0.246 nan 8.360 nan 0.000 0.415 335 S N 2.965 118.764 115.700 0.166 0.000 2.516 335 S HA 0.075 4.545 4.470 -0.001 0.000 0.282 335 S C 0.768 175.445 174.600 0.128 0.000 1.286 335 S CA -0.174 58.113 58.200 0.144 0.000 1.066 335 S CB 0.597 63.865 63.200 0.114 0.000 0.884 335 S HN 0.516 nan 8.310 nan 0.000 0.491 336 V N 3.417 123.422 119.914 0.151 0.000 3.528 336 V HA 0.595 4.714 4.120 -0.001 0.000 0.294 336 V C -0.255 176.000 176.094 0.268 0.000 1.404 336 V CA -0.310 62.085 62.300 0.158 0.000 1.065 336 V CB -0.765 31.132 31.823 0.124 0.000 0.904 336 V HN 0.699 nan 8.190 nan 0.000 0.435 337 F N 1.286 121.282 119.950 0.076 0.000 2.639 337 F HA 0.702 5.228 4.527 -0.001 0.000 0.320 337 F C -0.789 175.075 175.800 0.106 0.000 1.128 337 F CA 0.114 58.175 58.000 0.102 0.000 1.037 337 F CB 1.659 40.748 39.000 0.148 0.000 1.288 337 F HN 0.145 nan 8.300 nan 0.000 0.463 338 S N 4.475 119.790 115.700 -0.642 0.000 2.564 338 S HA 0.756 5.226 4.470 -0.001 0.000 0.274 338 S C -1.626 172.541 174.600 -0.721 0.000 1.124 338 S CA -0.582 57.317 58.200 -0.501 0.000 0.869 338 S CB 2.270 65.374 63.200 -0.160 0.000 1.105 338 S HN 0.859 nan 8.310 nan 0.000 0.472 339 E N 1.642 121.596 120.200 -0.410 0.000 2.367 339 E HA 0.374 4.723 4.350 -0.001 0.000 0.292 339 E C -2.043 174.365 176.600 -0.321 0.000 0.900 339 E CA -0.499 55.709 56.400 -0.321 0.000 0.807 339 E CB 1.105 30.731 29.700 -0.124 0.000 1.337 339 E HN 0.611 nan 8.360 nan 0.000 0.394 340 F N 4.725 124.362 119.950 -0.521 0.000 2.404 340 F HA 0.458 4.985 4.527 -0.001 0.000 0.339 340 F C -0.648 174.643 175.800 -0.849 0.000 1.105 340 F CA -0.122 57.544 58.000 -0.557 0.000 1.087 340 F CB 0.748 39.523 39.000 -0.376 0.000 1.143 340 F HN 0.456 nan 8.300 nan 0.000 0.491 341 H N 3.813 121.954 119.070 -1.548 0.000 2.717 341 H HA 0.252 4.808 4.556 -0.001 0.000 0.366 341 H C -0.950 173.620 175.328 -1.263 0.000 1.132 341 H CA -0.878 54.439 56.048 -1.219 0.000 1.180 341 H CB 1.856 30.694 29.762 -1.539 0.000 1.678 341 H HN 0.534 nan 8.280 nan 0.000 0.537 342 D N 0.729 120.866 120.400 -0.438 0.000 2.358 342 D HA 0.277 4.917 4.640 -0.001 0.000 0.244 342 D C 0.539 176.748 176.300 -0.151 0.000 1.163 342 D CA -0.383 53.484 54.000 -0.222 0.000 0.945 342 D CB 1.067 41.849 40.800 -0.029 0.000 1.152 342 D HN 0.621 nan 8.370 nan 0.000 0.451 343 A N 1.265 124.055 122.820 -0.049 0.000 2.547 343 A HA 0.315 4.635 4.320 -0.001 0.000 0.233 343 A C 0.246 177.841 177.584 0.019 0.000 1.067 343 A CA 0.272 52.321 52.037 0.020 0.000 0.763 343 A CB 0.071 19.062 19.000 -0.014 0.000 1.007 343 A HN 0.689 nan 8.150 nan 0.000 0.506 344 D N -1.435 118.986 120.400 0.035 0.000 2.921 344 D HA 0.498 5.137 4.640 -0.001 0.000 0.329 344 D C 0.592 176.903 176.300 0.018 0.000 1.293 344 D CA 0.105 54.120 54.000 0.026 0.000 0.964 344 D CB 0.470 41.294 40.800 0.039 0.000 1.435 344 D HN 0.564 nan 8.370 nan 0.000 0.548 345 A N -0.888 121.942 122.820 0.016 0.000 2.019 345 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 345 A C 1.749 179.340 177.584 0.011 0.000 1.164 345 A CA 1.652 53.695 52.037 0.011 0.000 0.644 345 A CB -0.662 18.345 19.000 0.012 0.000 0.805 345 A HN 0.503 nan 8.150 nan 0.000 0.449 346 Q N -0.936 118.873 119.800 0.014 0.000 2.281 346 Q HA 0.153 4.492 4.340 -0.001 0.000 0.215 346 Q C -0.647 175.355 176.000 0.003 0.000 0.867 346 Q CA -0.104 55.705 55.803 0.009 0.000 0.940 346 Q CB 0.479 29.221 28.738 0.008 0.000 1.111 346 Q HN 0.547 nan 8.270 nan 0.000 0.513 347 N N 0.148 118.855 118.700 0.012 0.000 2.346 347 N HA 0.086 4.825 4.740 -0.001 0.000 0.289 347 N C 0.070 175.595 175.510 0.025 0.000 1.027 347 N CA 0.052 53.104 53.050 0.002 0.000 0.864 347 N CB 2.011 40.507 38.487 0.015 0.000 1.370 347 N HN 0.013 nan 8.380 nan 0.000 0.481 348 S N 0.652 116.378 115.700 0.043 0.000 2.489 348 S HA 0.033 4.502 4.470 -0.001 0.000 0.228 348 S C 0.228 174.683 174.600 -0.242 0.000 0.995 348 S CA 0.754 58.929 58.200 -0.041 0.000 0.934 348 S CB -0.092 63.138 63.200 0.050 0.000 0.771 348 S HN 0.617 nan 8.310 nan 0.000 0.522 349 H N 0.840 119.931 119.070 0.035 0.000 2.980 349 H HA 0.603 5.158 4.556 -0.001 0.000 0.367 349 H C -0.353 174.996 175.328 0.035 0.000 1.206 349 H CA -0.374 55.695 56.048 0.035 0.000 1.126 349 H CB 1.583 31.364 29.762 0.032 0.000 1.838 349 H HN 0.230 nan 8.280 nan 0.000 0.552 350 S N 0.909 116.667 115.700 0.097 0.000 2.593 350 S HA 0.392 4.862 4.470 -0.001 0.000 0.269 350 S C -0.819 173.672 174.600 -0.181 0.000 1.334 350 S CA -0.409 57.687 58.200 -0.174 0.000 1.015 350 S CB 0.147 63.253 63.200 -0.157 0.000 0.912 350 S HN 0.647 nan 8.310 nan 0.000 0.541 351 Y N -1.921 118.005 120.300 -0.623 0.000 2.519 351 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 351 Y C -0.933 174.502 175.900 -0.775 0.000 1.089 351 Y CA -1.651 56.083 58.100 -0.610 0.000 1.025 351 Y CB 0.513 38.582 38.460 -0.652 0.000 1.318 351 Y HN 0.856 nan 8.280 nan 0.000 0.452 352 C N 4.990 124.034 119.300 -0.427 0.000 2.364 352 C HA 0.763 5.222 4.460 -0.001 0.000 0.324 352 C C -1.079 173.737 174.990 -0.291 0.000 1.234 352 C CA -0.819 58.007 59.018 -0.320 0.000 1.417 352 C CB -1.014 26.766 27.740 0.068 0.000 2.101 352 C HN 0.679 nan 8.230 nan 0.000 0.466 353 F N 3.843 123.662 119.950 -0.218 0.000 2.396 353 F HA 0.572 5.098 4.527 -0.001 0.000 0.343 353 F C 0.520 176.233 175.800 -0.146 0.000 1.104 353 F CA -0.038 57.684 58.000 -0.464 0.000 1.161 353 F CB 0.762 39.146 39.000 -1.028 0.000 1.146 353 F HN 0.601 nan 8.300 nan 0.000 0.522 354 E N 2.911 123.232 120.200 0.202 0.000 2.331 354 E HA 0.601 4.951 4.350 -0.001 0.000 0.275 354 E C -1.603 175.200 176.600 0.338 0.000 0.895 354 E CA -0.599 55.967 56.400 0.277 0.000 0.753 354 E CB 1.803 31.637 29.700 0.224 0.000 1.216 354 E HN 0.547 nan 8.360 nan 0.000 0.434 355 I N 4.916 125.685 120.570 0.332 0.000 2.378 355 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 355 I C -0.708 175.449 176.117 0.068 0.000 0.992 355 I CA -0.694 60.649 61.300 0.072 0.000 1.154 355 I CB 1.127 39.113 38.000 -0.023 0.000 1.315 355 I HN 0.354 nan 8.210 nan 0.000 0.448 356 L N 6.220 127.450 121.223 0.012 0.000 2.346 356 L HA 0.563 4.902 4.340 -0.001 0.000 0.276 356 L C -0.456 176.587 176.870 0.288 0.000 1.006 356 L CA -0.690 54.246 54.840 0.160 0.000 0.817 356 L CB 1.956 44.067 42.059 0.087 0.000 1.272 356 L HN 0.548 nan 8.230 nan 0.000 0.421 357 E N 2.167 122.570 120.200 0.338 0.000 2.183 357 E HA 0.364 4.714 4.350 -0.001 0.000 0.271 357 E C -0.884 175.803 176.600 0.145 0.000 0.919 357 E CA -0.927 55.633 56.400 0.266 0.000 0.781 357 E CB 2.805 32.571 29.700 0.109 0.000 1.140 357 E HN 0.369 nan 8.360 nan 0.000 0.402 358 R N 2.968 123.333 120.500 -0.225 0.000 2.491 358 R HA 0.139 4.478 4.340 -0.001 0.000 0.283 358 R C -0.000 176.040 176.300 -0.433 0.000 1.072 358 R CA 0.011 55.541 56.100 -0.950 0.000 1.048 358 R CB 0.546 30.193 30.300 -1.088 0.000 0.983 358 R HN 0.490 nan 8.270 nan 0.000 0.450 359 R N 0.000 120.258 120.500 -0.403 0.000 2.786 359 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 359 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 359 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 359 R HN 0.000 nan 8.270 nan 0.000 0.535