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 1rc5_1_B DATA FIRST_RESID 200 DATA SEQUENCE GMKMLEQLEK KLGYTFKDKS LLEKALTHVS YSKKEHYETL EFLGDALVNF DATA SEQUENCE FIVDLLVQYS PNKREGFLSP LKAYLISEEF FNLLAQKLEL HKFIRIKRGK DATA SEQUENCE INETIIGDVF EALWAAVYID SGRDANFTRE LFYKLFKEDI LSAIKEGRH 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 200 G HA2 0.000 nan 3.960 nan 0.000 0.244 200 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 200 G C 0.000 174.900 174.900 0.001 0.000 0.946 200 G CA 0.000 45.100 45.100 0.000 0.000 0.502 201 M N -1.095 118.506 119.600 0.003 0.000 2.664 201 M HA 0.871 5.353 4.480 0.004 0.000 0.279 201 M C -1.349 174.956 176.300 0.008 0.000 1.275 201 M CA -0.934 54.370 55.300 0.005 0.000 0.829 201 M CB 1.971 34.576 32.600 0.008 0.000 1.727 201 M HN -0.135 nan 8.290 nan 0.000 0.459 202 K N 1.358 121.766 120.400 0.014 0.000 5.961 202 K HA -0.093 4.229 4.320 0.004 0.000 0.797 202 K C -0.687 175.913 176.600 -0.001 0.000 1.742 202 K CA 1.429 57.732 56.287 0.027 0.000 1.635 202 K CB -1.507 31.019 32.500 0.042 0.000 2.213 202 K HN 1.059 nan 8.250 nan 0.000 0.300 203 M N -0.719 118.877 119.600 -0.007 0.000 1.904 203 M HA 0.189 4.671 4.480 0.004 0.000 0.203 203 M C 1.321 177.581 176.300 -0.067 0.000 1.379 203 M CA -0.172 55.087 55.300 -0.069 0.000 0.949 203 M CB 0.001 32.574 32.600 -0.046 0.000 1.612 203 M HN 0.140 nan 8.290 nan 0.000 0.585 204 L N -0.634 120.599 121.223 0.017 0.000 2.509 204 L HA 0.568 4.910 4.340 0.004 0.000 0.222 204 L C 0.306 177.280 176.870 0.173 0.000 1.123 204 L CA 0.481 55.356 54.840 0.059 0.000 0.856 204 L CB -0.265 41.816 42.059 0.036 0.000 0.985 204 L HN 0.458 nan 8.230 nan 0.000 0.456 205 E N -0.616 119.715 120.200 0.220 0.000 2.429 205 E HA 0.289 4.641 4.350 0.004 0.000 0.280 205 E C -0.528 176.254 176.600 0.303 0.000 1.068 205 E CA 0.015 56.574 56.400 0.264 0.000 0.837 205 E CB 0.892 30.629 29.700 0.060 0.000 1.357 205 E HN 0.165 nan 8.360 nan 0.000 0.455 206 Q N 0.793 120.704 119.800 0.185 0.000 5.799 206 Q HA -0.085 4.257 4.340 0.004 0.000 0.279 206 Q C -0.011 175.984 176.000 -0.008 0.000 0.917 206 Q CA 0.566 56.441 55.803 0.120 0.000 0.622 206 Q CB -0.739 28.113 28.738 0.191 0.000 0.671 206 Q HN 0.510 nan 8.270 nan 0.000 0.746 207 L N 1.933 122.976 121.223 -0.299 0.000 2.201 207 L HA 0.068 4.410 4.340 0.004 0.000 0.212 207 L C 1.652 178.349 176.870 -0.289 0.000 1.105 207 L CA 2.454 56.943 54.840 -0.585 0.000 0.775 207 L CB -0.071 41.157 42.059 -1.385 0.000 0.913 207 L HN 0.311 nan 8.230 nan 0.000 0.440 208 E N -0.236 119.853 120.200 -0.185 0.000 2.268 208 E HA -0.223 4.129 4.350 0.004 0.000 0.195 208 E C 1.840 178.420 176.600 -0.033 0.000 0.995 208 E CA 0.939 57.305 56.400 -0.057 0.000 0.836 208 E CB -0.188 29.501 29.700 -0.018 0.000 0.763 208 E HN 0.531 nan 8.360 nan 0.000 0.491 209 K N 1.580 121.956 120.400 -0.040 0.000 2.305 209 K HA -0.064 4.258 4.320 0.004 0.000 0.199 209 K C 1.563 178.154 176.600 -0.015 0.000 1.047 209 K CA 0.665 56.943 56.287 -0.015 0.000 0.976 209 K CB 0.261 32.761 32.500 0.001 0.000 0.765 209 K HN -0.054 nan 8.250 nan 0.000 0.474 210 K N 0.689 121.069 120.400 -0.033 0.000 2.021 210 K HA 0.025 4.347 4.320 0.004 0.000 0.205 210 K C 2.122 178.701 176.600 -0.034 0.000 1.047 210 K CA 0.986 57.257 56.287 -0.027 0.000 0.943 210 K CB -0.080 32.404 32.500 -0.026 0.000 0.725 210 K HN 0.058 nan 8.250 nan 0.000 0.439 211 L N 0.030 121.223 121.223 -0.050 0.000 2.079 211 L HA -0.127 4.215 4.340 0.004 0.000 0.210 211 L C 1.300 178.176 176.870 0.011 0.000 1.081 211 L CA 1.321 56.140 54.840 -0.035 0.000 0.752 211 L CB -0.775 41.230 42.059 -0.089 0.000 0.896 211 L HN 0.621 nan 8.230 nan 0.000 0.433 212 G N -1.156 107.656 108.800 0.021 0.000 2.149 212 G HA2 -0.330 3.633 3.960 0.004 0.000 0.235 212 G HA3 -0.330 3.633 3.960 0.004 0.000 0.235 212 G C -0.323 174.653 174.900 0.128 0.000 1.018 212 G CA 0.088 45.213 45.100 0.042 0.000 0.728 212 G HN 0.344 nan 8.290 nan 0.000 0.508 213 Y N 0.465 120.748 120.300 -0.028 0.000 2.401 213 Y HA 0.584 5.137 4.550 0.005 0.000 0.330 213 Y C -0.245 175.674 175.900 0.031 0.000 1.071 213 Y CA -0.539 57.553 58.100 -0.013 0.000 1.049 213 Y CB 1.676 40.085 38.460 -0.085 0.000 1.239 213 Y HN 0.134 nan 8.280 nan 0.000 0.437 214 T N 7.305 121.478 114.554 -0.635 0.000 2.743 214 T HA 0.373 4.726 4.350 0.004 0.000 0.292 214 T C -0.591 173.693 174.700 -0.694 0.000 0.972 214 T CA -0.246 61.597 62.100 -0.427 0.000 0.967 214 T CB -0.114 68.611 68.868 -0.238 0.000 0.926 214 T HN 0.341 nan 8.240 nan 0.000 0.459 215 F N 3.060 122.738 119.950 -0.453 0.000 2.506 215 F HA 0.214 4.743 4.527 0.003 0.000 0.351 215 F C 1.840 177.536 175.800 -0.173 0.000 1.136 215 F CA -0.471 57.379 58.000 -0.250 0.000 1.298 215 F CB 0.810 39.772 39.000 -0.063 0.000 1.145 215 F HN 0.394 nan 8.300 nan 0.000 0.593 216 K N 0.727 121.139 120.400 0.020 0.000 2.007 216 K HA -0.100 4.222 4.320 0.004 0.000 0.206 216 K C 0.175 176.825 176.600 0.082 0.000 1.047 216 K CA 1.095 57.397 56.287 0.026 0.000 0.937 216 K CB -0.370 32.138 32.500 0.013 0.000 0.718 216 K HN 0.501 nan 8.250 nan 0.000 0.438 217 D N 0.879 121.372 120.400 0.155 0.000 2.454 217 D HA 0.147 4.789 4.640 0.004 0.000 0.225 217 D C 0.476 176.867 176.300 0.151 0.000 1.081 217 D CA -0.184 53.896 54.000 0.133 0.000 0.864 217 D CB 1.054 41.925 40.800 0.117 0.000 1.040 217 D HN -0.286 nan 8.370 nan 0.000 0.517 218 K N 0.828 121.264 120.400 0.059 0.000 2.103 218 K HA -0.098 4.224 4.320 0.004 0.000 0.207 218 K C 1.686 178.235 176.600 -0.085 0.000 1.048 218 K CA 1.251 57.516 56.287 -0.037 0.000 0.930 218 K CB -0.141 32.339 32.500 -0.034 0.000 0.716 218 K HN 0.433 nan 8.250 nan 0.000 0.444 219 S N -0.059 115.628 115.700 -0.022 0.000 2.607 219 S HA 0.033 4.505 4.470 0.004 0.000 0.224 219 S C 1.606 176.198 174.600 -0.014 0.000 0.969 219 S CA 0.308 58.498 58.200 -0.018 0.000 0.927 219 S CB -0.142 63.064 63.200 0.010 0.000 0.772 219 S HN 0.154 nan 8.310 nan 0.000 0.533 220 L N -0.013 121.206 121.223 -0.007 0.000 2.253 220 L HA 0.295 4.638 4.340 0.004 0.000 0.205 220 L C 2.278 179.090 176.870 -0.095 0.000 1.078 220 L CA 0.569 55.435 54.840 0.043 0.000 0.805 220 L CB -0.184 42.007 42.059 0.219 0.000 0.963 220 L HN 0.366 nan 8.230 nan 0.000 0.459 221 L N -0.231 120.723 121.223 -0.449 0.000 2.044 221 L HA -0.185 4.157 4.340 0.004 0.000 0.205 221 L C 2.500 179.155 176.870 -0.358 0.000 1.075 221 L CA 1.200 55.584 54.840 -0.760 0.000 0.747 221 L CB -0.124 41.126 42.059 -1.348 0.000 0.903 221 L HN 0.292 nan 8.230 nan 0.000 0.435 222 E N -0.102 119.953 120.200 -0.242 0.000 2.026 222 E HA -0.330 4.022 4.350 0.004 0.000 0.206 222 E C 2.092 178.660 176.600 -0.054 0.000 1.028 222 E CA 1.344 57.672 56.400 -0.120 0.000 0.845 222 E CB -0.325 29.339 29.700 -0.059 0.000 0.772 222 E HN 0.314 nan 8.360 nan 0.000 0.462 223 K N 0.447 120.839 120.400 -0.012 0.000 2.107 223 K HA -0.229 4.094 4.320 0.004 0.000 0.211 223 K C 2.157 178.822 176.600 0.110 0.000 1.049 223 K CA 1.473 57.793 56.287 0.055 0.000 0.927 223 K CB -0.293 32.231 32.500 0.040 0.000 0.714 223 K HN 0.157 nan 8.250 nan 0.000 0.452 224 A N 0.597 123.444 122.820 0.046 0.000 1.969 224 A HA -0.089 4.233 4.320 0.004 0.000 0.218 224 A C 1.992 179.557 177.584 -0.031 0.000 1.169 224 A CA 1.061 53.138 52.037 0.066 0.000 0.635 224 A CB -0.253 18.735 19.000 -0.020 0.000 0.810 224 A HN 0.284 nan 8.150 nan 0.000 0.445 225 L N -0.229 120.952 121.223 -0.069 0.000 2.591 225 L HA 0.082 4.424 4.340 0.004 0.000 0.228 225 L C -0.011 176.846 176.870 -0.022 0.000 1.133 225 L CA 0.047 54.821 54.840 -0.109 0.000 0.880 225 L CB 0.052 42.045 42.059 -0.109 0.000 1.033 225 L HN 0.084 nan 8.230 nan 0.000 0.450 226 T N -0.285 114.358 114.554 0.148 0.000 2.756 226 T HA 0.203 4.555 4.350 0.004 0.000 0.290 226 T C -0.346 174.678 174.700 0.539 0.000 0.985 226 T CA -0.313 61.925 62.100 0.230 0.000 0.955 226 T CB 0.671 69.658 68.868 0.199 0.000 0.930 226 T HN 0.059 nan 8.240 nan 0.000 0.451 227 H N 3.481 122.793 119.070 0.402 0.000 2.525 227 H HA 0.200 4.758 4.556 0.004 0.000 0.339 227 H C 1.333 176.751 175.328 0.150 0.000 1.109 227 H CA -0.522 55.775 56.048 0.414 0.000 1.352 227 H CB 1.168 31.153 29.762 0.372 0.000 1.461 227 H HN 0.380 nan 8.280 nan 0.000 0.533 228 V N 3.422 123.050 119.914 -0.477 0.000 2.257 228 V HA -0.403 3.720 4.120 0.004 0.000 0.257 228 V C 2.550 178.609 176.094 -0.058 0.000 1.077 228 V CA 2.620 64.591 62.300 -0.550 0.000 1.063 228 V CB -1.649 29.747 31.823 -0.712 0.000 0.664 228 V HN 0.824 nan 8.190 nan 0.000 0.450 229 S N -0.769 115.079 115.700 0.246 0.000 2.400 229 S HA -0.281 4.191 4.470 0.004 0.000 0.232 229 S C 1.918 176.618 174.600 0.166 0.000 1.025 229 S CA 2.033 60.349 58.200 0.193 0.000 0.993 229 S CB -0.764 62.566 63.200 0.216 0.000 0.808 229 S HN 0.693 nan 8.310 nan 0.000 0.478 230 Y N 1.883 122.251 120.300 0.113 0.000 2.347 230 Y HA 0.355 4.907 4.550 0.003 0.000 0.294 230 Y C 1.071 177.011 175.900 0.066 0.000 1.117 230 Y CA 0.846 58.998 58.100 0.087 0.000 1.184 230 Y CB 0.210 38.740 38.460 0.116 0.000 1.047 230 Y HN 0.393 nan 8.280 nan 0.000 0.546 231 S N -0.616 115.239 115.700 0.258 0.000 2.614 231 S HA 0.340 4.812 4.470 0.004 0.000 0.275 231 S C -0.206 174.466 174.600 0.120 0.000 1.161 231 S CA -0.749 57.557 58.200 0.176 0.000 0.969 231 S CB 1.542 64.903 63.200 0.268 0.000 1.059 231 S HN 0.259 nan 8.310 nan 0.000 0.482 232 K N 2.666 123.114 120.400 0.080 0.000 2.308 232 K HA 0.262 4.584 4.320 0.004 0.000 0.197 232 K C 1.699 178.408 176.600 0.180 0.000 1.049 232 K CA 0.287 56.620 56.287 0.077 0.000 0.991 232 K CB 0.074 32.582 32.500 0.013 0.000 0.836 232 K HN 0.446 nan 8.250 nan 0.000 0.500 233 K N 0.998 121.474 120.400 0.126 0.000 1.985 233 K HA -0.043 4.279 4.320 0.004 0.000 0.210 233 K C -0.090 176.562 176.600 0.087 0.000 1.047 233 K CA 1.208 57.548 56.287 0.090 0.000 0.932 233 K CB 0.341 32.878 32.500 0.061 0.000 0.716 233 K HN -0.013 nan 8.250 nan 0.000 0.439 234 E N 0.867 121.136 120.200 0.115 0.000 2.325 234 E HA 0.117 4.469 4.350 0.004 0.000 0.248 234 E C -1.001 175.673 176.600 0.124 0.000 0.912 234 E CA -0.420 56.010 56.400 0.050 0.000 0.782 234 E CB 1.261 30.984 29.700 0.039 0.000 1.264 234 E HN 0.405 nan 8.360 nan 0.000 0.417 235 H N 0.129 119.205 119.070 0.011 0.000 2.824 235 H HA 0.214 4.772 4.556 0.004 0.000 0.345 235 H C 0.270 175.599 175.328 0.002 0.000 1.252 235 H CA -0.971 55.087 56.048 0.016 0.000 1.246 235 H CB 0.272 29.974 29.762 -0.099 0.000 1.908 235 H HN 0.534 nan 8.280 nan 0.000 0.601 236 Y N -0.806 119.548 120.300 0.089 0.000 2.477 236 Y HA 0.139 4.691 4.550 0.003 0.000 0.303 236 Y C 1.805 177.725 175.900 0.034 0.000 1.202 236 Y CA 0.105 58.227 58.100 0.037 0.000 1.282 236 Y CB -0.376 38.127 38.460 0.072 0.000 1.071 236 Y HN 0.765 nan 8.280 nan 0.000 0.510 237 E N 1.287 121.278 120.200 -0.349 0.000 2.031 237 E HA -0.182 4.170 4.350 0.004 0.000 0.193 237 E C 1.484 178.060 176.600 -0.041 0.000 0.994 237 E CA 2.273 58.546 56.400 -0.211 0.000 0.800 237 E CB -0.378 29.222 29.700 -0.166 0.000 0.752 237 E HN 0.405 nan 8.360 nan 0.000 0.447 238 T N 0.760 115.260 114.554 -0.089 0.000 2.951 238 T HA -0.001 4.351 4.350 0.004 0.000 0.268 238 T C 1.745 176.508 174.700 0.105 0.000 1.073 238 T CA 0.885 62.981 62.100 -0.006 0.000 1.134 238 T CB -0.096 68.733 68.868 -0.065 0.000 0.884 238 T HN 0.129 nan 8.240 nan 0.000 0.479 239 L N 0.910 122.198 121.223 0.108 0.000 2.072 239 L HA -0.073 4.269 4.340 0.004 0.000 0.205 239 L C 2.788 179.781 176.870 0.206 0.000 1.079 239 L CA 1.493 56.428 54.840 0.159 0.000 0.752 239 L CB -0.469 41.684 42.059 0.157 0.000 0.906 239 L HN 0.381 nan 8.230 nan 0.000 0.436 240 E N 0.277 120.630 120.200 0.254 0.000 2.110 240 E HA -0.308 4.044 4.350 0.004 0.000 0.193 240 E C 2.146 178.879 176.600 0.221 0.000 0.988 240 E CA 1.461 58.023 56.400 0.269 0.000 0.804 240 E CB -0.530 29.391 29.700 0.368 0.000 0.745 240 E HN 0.369 nan 8.360 nan 0.000 0.458 241 F N 0.711 120.716 119.950 0.092 0.000 2.126 241 F HA -0.142 4.386 4.527 0.002 0.000 0.299 241 F C 2.010 177.846 175.800 0.061 0.000 1.096 241 F CA 1.502 59.542 58.000 0.067 0.000 1.255 241 F CB -0.182 38.843 39.000 0.041 0.000 0.997 241 F HN 0.211 nan 8.300 nan 0.000 0.479 242 L N 0.399 121.775 121.223 0.255 0.000 2.027 242 L HA 0.085 4.427 4.340 0.004 0.000 0.206 242 L C 2.448 179.340 176.870 0.037 0.000 1.074 242 L CA 2.206 57.138 54.840 0.155 0.000 0.745 242 L CB -1.555 40.627 42.059 0.205 0.000 0.898 242 L HN 0.145 nan 8.230 nan 0.000 0.433 243 G N -0.998 107.843 108.800 0.067 0.000 2.448 243 G HA2 -0.301 3.661 3.960 0.004 0.000 0.219 243 G HA3 -0.301 3.661 3.960 0.004 0.000 0.219 243 G C 1.377 176.254 174.900 -0.039 0.000 1.127 243 G CA 0.763 45.871 45.100 0.013 0.000 0.766 243 G HN 0.500 nan 8.290 nan 0.000 0.552 244 D N 1.401 121.786 120.400 -0.026 0.000 2.087 244 D HA -0.114 4.528 4.640 0.004 0.000 0.192 244 D C 2.717 178.962 176.300 -0.092 0.000 0.993 244 D CA 1.581 55.559 54.000 -0.036 0.000 0.828 244 D CB -0.339 40.387 40.800 -0.122 0.000 0.968 244 D HN 0.239 nan 8.370 nan 0.000 0.448 245 A N 1.222 123.948 122.820 -0.157 0.000 1.968 245 A HA -0.030 4.292 4.320 0.004 0.000 0.217 245 A C 2.416 179.895 177.584 -0.175 0.000 1.169 245 A CA 0.660 52.610 52.037 -0.145 0.000 0.638 245 A CB -0.630 18.278 19.000 -0.153 0.000 0.812 245 A HN 0.418 nan 8.150 nan 0.000 0.446 246 L N 0.217 121.288 121.223 -0.254 0.000 2.017 246 L HA -0.128 4.214 4.340 0.004 0.000 0.208 246 L C 2.320 178.639 176.870 -0.918 0.000 1.073 246 L CA 2.151 56.707 54.840 -0.474 0.000 0.745 246 L CB -0.644 41.149 42.059 -0.443 0.000 0.894 246 L HN 0.265 nan 8.230 nan 0.000 0.432 247 V N 0.423 119.888 119.914 -0.749 0.000 2.548 247 V HA -0.229 3.893 4.120 0.004 0.000 0.249 247 V C 2.310 178.140 176.094 -0.439 0.000 1.055 247 V CA 1.649 63.428 62.300 -0.869 0.000 1.065 247 V CB -0.850 30.685 31.823 -0.480 0.000 0.681 247 V HN 0.552 nan 8.190 nan 0.000 0.462 248 N N 0.471 119.061 118.700 -0.183 0.000 2.137 248 N HA -0.264 4.478 4.740 0.004 0.000 0.190 248 N C 1.677 177.197 175.510 0.016 0.000 1.017 248 N CA 1.945 54.983 53.050 -0.019 0.000 0.859 248 N CB -0.308 38.180 38.487 0.001 0.000 1.002 248 N HN 0.494 nan 8.380 nan 0.000 0.428 249 F N 0.034 119.882 119.950 -0.170 0.000 2.163 249 F HA 0.033 4.565 4.527 0.008 0.000 0.297 249 F C 1.515 177.371 175.800 0.094 0.000 1.094 249 F CA 0.925 58.894 58.000 -0.050 0.000 1.290 249 F CB -0.572 38.384 39.000 -0.073 0.000 1.017 249 F HN -0.054 nan 8.300 nan 0.000 0.483 250 F N 0.605 120.175 119.950 -0.633 0.000 2.161 250 F HA -0.158 4.370 4.527 0.002 0.000 0.300 250 F C 2.181 177.819 175.800 -0.270 0.000 1.089 250 F CA 0.845 58.412 58.000 -0.721 0.000 1.282 250 F CB -1.427 36.969 39.000 -1.007 0.000 1.010 250 F HN 0.069 nan 8.300 nan 0.000 0.485 251 I N -0.295 120.289 120.570 0.022 0.000 2.296 251 I HA -0.143 4.029 4.170 0.004 0.000 0.242 251 I C 2.545 178.717 176.117 0.092 0.000 1.087 251 I CA 0.932 62.302 61.300 0.116 0.000 1.393 251 I CB -1.041 37.060 38.000 0.168 0.000 1.093 251 I HN 0.009 nan 8.210 nan 0.000 0.421 252 V N -0.806 119.156 119.914 0.081 0.000 2.626 252 V HA -0.218 3.904 4.120 0.004 0.000 0.252 252 V C 1.986 178.135 176.094 0.091 0.000 1.067 252 V CA 2.231 64.586 62.300 0.091 0.000 1.081 252 V CB -0.850 31.034 31.823 0.102 0.000 0.686 252 V HN 0.435 nan 8.190 nan 0.000 0.468 253 D N 0.208 120.646 120.400 0.063 0.000 2.178 253 D HA -0.125 4.517 4.640 0.004 0.000 0.201 253 D C 1.885 178.230 176.300 0.075 0.000 0.980 253 D CA 1.728 55.767 54.000 0.065 0.000 0.842 253 D CB -0.238 40.533 40.800 -0.050 0.000 0.948 253 D HN 0.549 nan 8.370 nan 0.000 0.472 254 L N -0.164 121.099 121.223 0.067 0.000 2.095 254 L HA -0.019 4.323 4.340 0.004 0.000 0.204 254 L C 2.583 179.542 176.870 0.148 0.000 1.080 254 L CA 0.270 55.160 54.840 0.083 0.000 0.759 254 L CB -0.376 41.658 42.059 -0.043 0.000 0.914 254 L HN 0.188 nan 8.230 nan 0.000 0.439 255 L N -0.162 121.126 121.223 0.108 0.000 1.971 255 L HA -0.278 4.064 4.340 0.004 0.000 0.215 255 L C 2.598 179.527 176.870 0.098 0.000 1.072 255 L CA 1.733 56.638 54.840 0.108 0.000 0.758 255 L CB -0.241 41.874 42.059 0.094 0.000 0.889 255 L HN 0.072 nan 8.230 nan 0.000 0.433 256 V N -0.134 119.827 119.914 0.079 0.000 2.380 256 V HA -0.354 3.768 4.120 0.004 0.000 0.251 256 V C 2.481 178.583 176.094 0.013 0.000 1.063 256 V CA 2.072 64.403 62.300 0.052 0.000 1.055 256 V CB -0.572 31.284 31.823 0.054 0.000 0.657 256 V HN 0.583 nan 8.190 nan 0.000 0.455 257 Q N -1.666 118.136 119.800 0.003 0.000 2.062 257 Q HA -0.117 4.225 4.340 0.004 0.000 0.196 257 Q C 1.996 177.845 176.000 -0.251 0.000 0.967 257 Q CA 1.761 57.474 55.803 -0.149 0.000 0.832 257 Q CB -0.100 28.518 28.738 -0.199 0.000 0.899 257 Q HN 0.713 nan 8.270 nan 0.000 0.442 258 Y N 0.108 120.397 120.300 -0.018 0.000 2.481 258 Y HA 0.176 4.728 4.550 0.004 0.000 0.258 258 Y C 1.037 176.933 175.900 -0.006 0.000 1.103 258 Y CA -0.287 57.802 58.100 -0.019 0.000 1.287 258 Y CB 0.786 39.227 38.460 -0.033 0.000 1.108 258 Y HN -0.096 nan 8.280 nan 0.000 0.529 259 S N 2.705 118.482 115.700 0.127 0.000 2.549 259 S HA 0.004 4.476 4.470 0.004 0.000 0.286 259 S C -1.209 173.410 174.600 0.032 0.000 1.314 259 S CA -1.201 57.055 58.200 0.093 0.000 1.062 259 S CB 0.688 63.953 63.200 0.107 0.000 0.865 259 S HN 0.107 nan 8.310 nan 0.000 0.498 260 P HA -0.063 nan 4.420 nan 0.000 0.220 260 P C 0.380 177.618 177.300 -0.103 0.000 1.148 260 P CA 0.880 63.950 63.100 -0.050 0.000 0.803 260 P CB 0.004 31.663 31.700 -0.069 0.000 0.782 261 N N -0.427 118.198 118.700 -0.125 0.000 2.379 261 N HA 0.163 4.905 4.740 0.004 0.000 0.284 261 N C 1.053 176.529 175.510 -0.057 0.000 1.330 261 N CA 0.381 53.337 53.050 -0.156 0.000 0.933 261 N CB 0.210 38.551 38.487 -0.243 0.000 1.078 261 N HN -0.281 nan 8.380 nan 0.000 0.490 262 K N -1.350 119.037 120.400 -0.021 0.000 2.398 262 K HA 0.219 4.542 4.320 0.004 0.000 0.176 262 K C -0.900 175.720 176.600 0.034 0.000 1.870 262 K CA 0.013 56.306 56.287 0.009 0.000 1.038 262 K CB 0.324 32.818 32.500 -0.011 0.000 1.717 262 K HN 0.292 nan 8.250 nan 0.000 0.546 263 R N 1.521 122.046 120.500 0.041 0.000 2.543 263 R HA 0.102 4.444 4.340 0.004 0.000 0.277 263 R C 0.988 177.341 176.300 0.089 0.000 1.074 263 R CA -0.107 56.028 56.100 0.058 0.000 1.076 263 R CB 0.593 30.927 30.300 0.057 0.000 0.993 263 R HN 0.155 nan 8.270 nan 0.000 0.459 264 E N 2.115 122.356 120.200 0.068 0.000 2.153 264 E HA -0.145 4.207 4.350 0.004 0.000 0.194 264 E C 1.737 178.380 176.600 0.073 0.000 0.988 264 E CA 1.563 58.002 56.400 0.065 0.000 0.811 264 E CB 0.004 29.731 29.700 0.045 0.000 0.746 264 E HN 0.865 nan 8.360 nan 0.000 0.466 265 G N -0.123 108.727 108.800 0.082 0.000 2.422 265 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 265 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 265 G C 1.258 176.215 174.900 0.095 0.000 1.146 265 G CA 0.301 45.446 45.100 0.076 0.000 0.769 265 G HN 0.282 nan 8.290 nan 0.000 0.547 266 F N 0.058 120.013 119.950 0.007 0.000 2.776 266 F HA 0.440 4.969 4.527 0.002 0.000 0.300 266 F C 2.059 177.867 175.800 0.013 0.000 1.116 266 F CA 0.059 58.063 58.000 0.007 0.000 1.375 266 F CB 0.373 39.376 39.000 0.005 0.000 1.109 266 F HN -0.009 nan 8.300 nan 0.000 0.585 267 L N -2.054 119.264 121.223 0.158 0.000 2.357 267 L HA -0.023 4.319 4.340 0.004 0.000 0.211 267 L C 2.343 179.246 176.870 0.055 0.000 1.075 267 L CA 0.414 55.322 54.840 0.113 0.000 0.830 267 L CB -0.432 41.690 42.059 0.104 0.000 0.996 267 L HN -0.091 nan 8.230 nan 0.000 0.467 268 S N 0.554 116.273 115.700 0.031 0.000 2.345 268 S HA -0.058 4.415 4.470 0.004 0.000 0.220 268 S C -0.587 174.013 174.600 -0.000 0.000 1.031 268 S CA 1.471 59.680 58.200 0.015 0.000 0.996 268 S CB -0.907 62.297 63.200 0.008 0.000 0.882 268 S HN 0.299 nan 8.310 nan 0.000 0.445 269 P HA -0.026 nan 4.420 nan 0.000 0.218 269 P C 1.395 178.700 177.300 0.009 0.000 1.149 269 P CA 0.778 63.852 63.100 -0.043 0.000 0.817 269 P CB -0.005 31.618 31.700 -0.127 0.000 0.785 270 L N -0.192 121.024 121.223 -0.011 0.000 2.156 270 L HA -0.008 4.335 4.340 0.004 0.000 0.208 270 L C 2.531 179.443 176.870 0.069 0.000 1.095 270 L CA 1.655 56.515 54.840 0.033 0.000 0.770 270 L CB -0.880 41.199 42.059 0.032 0.000 0.914 270 L HN -0.209 nan 8.230 nan 0.000 0.439 271 K N -0.255 120.177 120.400 0.054 0.000 2.057 271 K HA -0.075 4.247 4.320 0.004 0.000 0.206 271 K C 1.972 178.594 176.600 0.037 0.000 1.050 271 K CA 1.280 57.596 56.287 0.050 0.000 0.935 271 K CB -0.148 32.381 32.500 0.048 0.000 0.715 271 K HN 0.346 nan 8.250 nan 0.000 0.439 272 A N 0.344 123.195 122.820 0.052 0.000 1.940 272 A HA -0.214 4.108 4.320 0.004 0.000 0.219 272 A C 2.125 179.747 177.584 0.063 0.000 1.176 272 A CA 1.564 53.633 52.037 0.053 0.000 0.631 272 A CB -0.758 18.287 19.000 0.075 0.000 0.814 272 A HN 0.525 nan 8.150 nan 0.000 0.446 273 Y N 0.363 120.643 120.300 -0.033 0.000 2.184 273 Y HA -0.006 4.546 4.550 0.003 0.000 0.290 273 Y C 1.733 177.491 175.900 -0.236 0.000 1.129 273 Y CA 1.584 59.572 58.100 -0.187 0.000 1.144 273 Y CB -0.382 37.879 38.460 -0.332 0.000 0.995 273 Y HN 0.167 nan 8.280 nan 0.000 0.513 274 L N 1.092 122.082 121.223 -0.389 0.000 2.549 274 L HA -0.056 4.286 4.340 0.004 0.000 0.229 274 L C 1.323 178.214 176.870 0.035 0.000 1.158 274 L CA 1.064 55.691 54.840 -0.354 0.000 0.842 274 L CB -0.466 41.527 42.059 -0.111 0.000 0.952 274 L HN 0.492 nan 8.230 nan 0.000 0.452 275 I N -3.485 116.968 120.570 -0.194 0.000 3.491 275 I HA 0.269 4.441 4.170 0.004 0.000 0.332 275 I C 0.539 176.137 176.117 -0.865 0.000 1.565 275 I CA -0.557 60.475 61.300 -0.446 0.000 1.050 275 I CB 0.370 38.339 38.000 -0.051 0.000 1.348 275 I HN 0.007 nan 8.210 nan 0.000 0.506 276 S N -0.315 114.943 115.700 -0.738 0.000 2.616 276 S HA 0.257 4.730 4.470 0.004 0.000 0.277 276 S C 1.101 175.299 174.600 -0.670 0.000 1.234 276 S CA -0.196 57.681 58.200 -0.538 0.000 1.028 276 S CB 1.897 64.949 63.200 -0.246 0.000 0.988 276 S HN 0.524 nan 8.310 nan 0.000 0.522 277 E N 1.408 121.391 120.200 -0.362 0.000 2.097 277 E HA -0.327 4.025 4.350 0.004 0.000 0.196 277 E C 1.581 178.120 176.600 -0.102 0.000 1.000 277 E CA 1.803 58.110 56.400 -0.155 0.000 0.804 277 E CB -0.327 29.358 29.700 -0.025 0.000 0.740 277 E HN 0.912 nan 8.360 nan 0.000 0.454 278 E N -0.462 119.684 120.200 -0.089 0.000 2.048 278 E HA -0.242 4.110 4.350 0.004 0.000 0.202 278 E C 1.974 178.550 176.600 -0.039 0.000 1.021 278 E CA 1.790 58.171 56.400 -0.032 0.000 0.825 278 E CB -0.405 29.304 29.700 0.016 0.000 0.756 278 E HN 0.361 nan 8.360 nan 0.000 0.454 279 F N 0.417 120.180 119.950 -0.312 0.000 2.134 279 F HA -0.177 4.352 4.527 0.003 0.000 0.299 279 F C 1.875 177.557 175.800 -0.197 0.000 1.097 279 F CA 1.149 58.938 58.000 -0.353 0.000 1.264 279 F CB -0.453 38.113 39.000 -0.723 0.000 1.001 279 F HN 0.089 nan 8.300 nan 0.000 0.479 280 F N 0.983 120.593 119.950 -0.567 0.000 2.192 280 F HA -0.244 4.285 4.527 0.002 0.000 0.301 280 F C 2.435 177.753 175.800 -0.803 0.000 1.079 280 F CA 1.056 58.509 58.000 -0.912 0.000 1.303 280 F CB -1.633 37.034 39.000 -0.556 0.000 1.024 280 F HN 0.157 nan 8.300 nan 0.000 0.494 281 N N 0.431 118.994 118.700 -0.228 0.000 2.106 281 N HA -0.170 4.572 4.740 0.004 0.000 0.188 281 N C 2.142 177.535 175.510 -0.194 0.000 1.029 281 N CA 1.022 53.980 53.050 -0.153 0.000 0.848 281 N CB -0.478 37.982 38.487 -0.044 0.000 1.007 281 N HN 0.301 nan 8.380 nan 0.000 0.423 282 L N 1.204 122.292 121.223 -0.226 0.000 2.261 282 L HA -0.089 4.253 4.340 0.004 0.000 0.216 282 L C 1.782 178.487 176.870 -0.275 0.000 1.114 282 L CA 0.904 55.637 54.840 -0.180 0.000 0.777 282 L CB -0.012 41.990 42.059 -0.096 0.000 0.910 282 L HN 0.104 nan 8.230 nan 0.000 0.440 283 L N -0.816 120.068 121.223 -0.566 0.000 2.249 283 L HA 0.072 4.414 4.340 0.004 0.000 0.207 283 L C 2.691 179.449 176.870 -0.187 0.000 1.090 283 L CA 0.791 55.272 54.840 -0.598 0.000 0.802 283 L CB -0.622 40.631 42.059 -1.343 0.000 0.947 283 L HN 0.257 nan 8.230 nan 0.000 0.453 284 A N -0.606 122.082 122.820 -0.221 0.000 1.930 284 A HA -0.136 4.186 4.320 0.004 0.000 0.215 284 A C 2.212 179.868 177.584 0.120 0.000 1.176 284 A CA 0.750 52.855 52.037 0.115 0.000 0.632 284 A CB -0.250 18.818 19.000 0.113 0.000 0.819 284 A HN 0.361 nan 8.150 nan 0.000 0.445 285 Q N 0.642 120.495 119.800 0.088 0.000 2.152 285 Q HA -0.220 4.122 4.340 0.004 0.000 0.206 285 Q C 1.514 177.606 176.000 0.153 0.000 0.985 285 Q CA 1.727 57.628 55.803 0.164 0.000 0.863 285 Q CB -0.469 28.333 28.738 0.108 0.000 0.904 285 Q HN 0.721 nan 8.270 nan 0.000 0.422 286 K N 0.254 120.735 120.400 0.135 0.000 2.442 286 K HA 0.010 4.332 4.320 0.004 0.000 0.198 286 K C 1.776 178.470 176.600 0.157 0.000 1.042 286 K CA 0.498 56.874 56.287 0.148 0.000 0.958 286 K CB 0.157 32.769 32.500 0.187 0.000 0.766 286 K HN 0.202 nan 8.250 nan 0.000 0.474 287 L N 0.323 121.645 121.223 0.165 0.000 2.664 287 L HA 0.087 4.429 4.340 0.004 0.000 0.233 287 L C -0.134 176.801 176.870 0.108 0.000 1.113 287 L CA 0.104 55.020 54.840 0.128 0.000 0.896 287 L CB 0.038 42.182 42.059 0.142 0.000 1.163 287 L HN 0.209 nan 8.230 nan 0.000 0.497 288 E N 0.437 120.663 120.200 0.044 0.000 2.440 288 E HA -0.280 4.073 4.350 0.004 0.000 0.246 288 E C 1.319 177.611 176.600 -0.513 0.000 1.165 288 E CA 0.096 56.369 56.400 -0.212 0.000 0.726 288 E CB -1.429 28.288 29.700 0.029 0.000 1.271 288 E HN 0.482 nan 8.360 nan 0.000 0.397 289 L N 0.646 121.676 121.223 -0.322 0.000 1.990 289 L HA -0.276 4.066 4.340 0.004 0.000 0.213 289 L C 2.767 179.548 176.870 -0.148 0.000 1.072 289 L CA 2.516 57.312 54.840 -0.074 0.000 0.755 289 L CB -0.740 41.334 42.059 0.026 0.000 0.889 289 L HN 0.579 nan 8.230 nan 0.000 0.432 290 H N -0.601 118.523 119.070 0.091 0.000 2.437 290 H HA -0.309 4.249 4.556 0.003 0.000 0.296 290 H C 1.996 177.307 175.328 -0.029 0.000 1.121 290 H CA 1.884 57.947 56.048 0.025 0.000 1.255 290 H CB -0.605 29.160 29.762 0.006 0.000 1.366 290 H HN 0.348 nan 8.280 nan 0.000 0.512 291 K N 0.488 120.772 120.400 -0.192 0.000 2.097 291 K HA -0.069 4.253 4.320 0.004 0.000 0.205 291 K C 1.299 177.610 176.600 -0.482 0.000 1.050 291 K CA 1.472 57.560 56.287 -0.331 0.000 0.938 291 K CB 0.005 32.135 32.500 -0.617 0.000 0.718 291 K HN 0.217 nan 8.250 nan 0.000 0.442 292 F N 0.174 120.049 119.950 -0.125 0.000 2.731 292 F HA 0.263 4.792 4.527 0.004 0.000 0.298 292 F C 0.539 176.255 175.800 -0.141 0.000 1.106 292 F CA -0.509 57.415 58.000 -0.127 0.000 1.329 292 F CB 0.096 39.009 39.000 -0.145 0.000 1.100 292 F HN -0.188 nan 8.300 nan 0.000 0.592 293 I N 1.984 122.572 120.570 0.031 0.000 2.752 293 I HA -0.019 4.153 4.170 0.004 0.000 0.287 293 I C 0.493 176.543 176.117 -0.110 0.000 1.188 293 I CA 0.399 61.678 61.300 -0.036 0.000 1.427 293 I CB 0.426 38.416 38.000 -0.017 0.000 1.365 293 I HN -0.008 nan 8.210 nan 0.000 0.585 294 R N 7.266 127.637 120.500 -0.215 0.000 2.471 294 R HA 0.510 4.852 4.340 0.004 0.000 0.292 294 R C -0.753 175.352 176.300 -0.326 0.000 1.192 294 R CA -0.454 55.304 56.100 -0.570 0.000 1.257 294 R CB 0.810 30.448 30.300 -1.104 0.000 1.130 294 R HN 0.553 nan 8.270 nan 0.000 0.558 295 I N 0.367 120.924 120.570 -0.023 0.000 2.608 295 I HA 0.333 4.506 4.170 0.004 0.000 0.295 295 I C -0.507 175.745 176.117 0.225 0.000 1.049 295 I CA -0.831 60.560 61.300 0.151 0.000 1.063 295 I CB 1.876 39.895 38.000 0.033 0.000 1.248 295 I HN 0.205 nan 8.210 nan 0.000 0.424 296 K N 5.531 126.067 120.400 0.226 0.000 2.126 296 K HA 0.400 4.722 4.320 0.004 0.000 0.257 296 K C -0.028 176.612 176.600 0.066 0.000 1.007 296 K CA -0.140 56.234 56.287 0.144 0.000 0.928 296 K CB 0.679 33.241 32.500 0.103 0.000 1.013 296 K HN 0.713 nan 8.250 nan 0.000 0.473 297 R N -1.013 119.515 120.500 0.047 0.000 3.888 297 R HA -0.185 4.157 4.340 0.004 0.000 0.463 297 R C 0.874 177.186 176.300 0.019 0.000 0.241 297 R CA 1.422 57.537 56.100 0.025 0.000 1.458 297 R CB -1.815 28.493 30.300 0.014 0.000 1.053 297 R HN 0.970 nan 8.270 nan 0.000 0.540 298 G N -0.169 108.636 108.800 0.008 0.000 3.192 298 G HA2 0.172 4.134 3.960 0.004 0.000 0.239 298 G HA3 0.172 4.134 3.960 0.004 0.000 0.239 298 G C -0.159 174.738 174.900 -0.005 0.000 1.084 298 G CA 0.022 45.124 45.100 0.004 0.000 0.784 298 G HN 0.155 nan 8.290 nan 0.000 0.540 299 K N 1.201 121.594 120.400 -0.012 0.000 2.292 299 K HA 0.503 4.825 4.320 0.004 0.000 0.270 299 K C 0.756 177.329 176.600 -0.045 0.000 1.062 299 K CA -0.509 55.766 56.287 -0.020 0.000 0.916 299 K CB 1.183 33.674 32.500 -0.015 0.000 1.166 299 K HN 0.145 nan 8.250 nan 0.000 0.458 300 I N 2.639 123.189 120.570 -0.033 0.000 2.726 300 I HA 0.116 4.288 4.170 0.004 0.000 0.243 300 I C -0.493 175.612 176.117 -0.020 0.000 1.082 300 I CA 0.491 61.766 61.300 -0.042 0.000 1.447 300 I CB 0.061 38.057 38.000 -0.007 0.000 1.250 300 I HN 0.914 nan 8.210 nan 0.000 0.453 301 N N 1.271 119.974 118.700 0.005 0.000 6.375 301 N HA -0.266 4.476 4.740 0.004 0.000 0.405 301 N C -0.105 175.431 175.510 0.044 0.000 1.046 301 N CA 1.255 54.319 53.050 0.023 0.000 1.948 301 N CB -0.966 37.538 38.487 0.027 0.000 0.724 301 N HN 0.498 nan 8.380 nan 0.000 0.508 302 E N -1.349 118.878 120.200 0.046 0.000 2.427 302 E HA -0.005 4.347 4.350 0.004 0.000 0.196 302 E C 0.695 177.340 176.600 0.075 0.000 1.028 302 E CA 1.413 57.844 56.400 0.053 0.000 0.864 302 E CB -0.131 29.592 29.700 0.038 0.000 0.813 302 E HN 0.683 nan 8.360 nan 0.000 0.514 303 T N 1.310 115.917 114.554 0.088 0.000 2.894 303 T HA -0.030 4.322 4.350 0.004 0.000 0.258 303 T C 1.963 176.769 174.700 0.176 0.000 1.043 303 T CA 0.287 62.460 62.100 0.121 0.000 1.141 303 T CB 0.008 68.947 68.868 0.118 0.000 0.873 303 T HN 0.162 nan 8.240 nan 0.000 0.449 304 I N 1.294 121.972 120.570 0.179 0.000 2.179 304 I HA -0.155 4.017 4.170 0.004 0.000 0.242 304 I C 2.063 178.266 176.117 0.142 0.000 1.088 304 I CA 1.282 62.730 61.300 0.248 0.000 1.357 304 I CB -0.167 37.956 38.000 0.205 0.000 1.051 304 I HN 0.136 nan 8.210 nan 0.000 0.409 305 I N 1.200 121.834 120.570 0.106 0.000 2.053 305 I HA -0.301 3.871 4.170 0.004 0.000 0.236 305 I C 2.720 178.920 176.117 0.139 0.000 1.038 305 I CA 2.173 63.529 61.300 0.094 0.000 1.304 305 I CB -2.032 36.025 38.000 0.095 0.000 1.023 305 I HN 0.348 nan 8.210 nan 0.000 0.395 306 G N 0.339 109.241 108.800 0.169 0.000 2.450 306 G HA2 -0.260 3.702 3.960 0.004 0.000 0.220 306 G HA3 -0.260 3.702 3.960 0.004 0.000 0.220 306 G C 1.275 176.379 174.900 0.340 0.000 1.130 306 G CA 0.986 46.252 45.100 0.276 0.000 0.760 306 G HN 0.360 nan 8.290 nan 0.000 0.557 307 D N -0.048 120.511 120.400 0.266 0.000 2.117 307 D HA -0.055 4.587 4.640 0.004 0.000 0.198 307 D C 2.732 179.128 176.300 0.159 0.000 0.982 307 D CA 0.464 54.642 54.000 0.296 0.000 0.828 307 D CB -0.303 40.754 40.800 0.428 0.000 0.967 307 D HN 0.192 nan 8.370 nan 0.000 0.464 308 V N 0.694 120.560 119.914 -0.079 0.000 2.427 308 V HA -0.200 3.922 4.120 0.004 0.000 0.248 308 V C 2.114 178.185 176.094 -0.038 0.000 1.051 308 V CA 1.024 63.144 62.300 -0.300 0.000 1.048 308 V CB -0.498 31.108 31.823 -0.363 0.000 0.666 308 V HN 0.109 nan 8.190 nan 0.000 0.456 309 F N 1.131 121.049 119.950 -0.053 0.000 2.161 309 F HA -0.221 4.308 4.527 0.003 0.000 0.300 309 F C 2.304 178.132 175.800 0.047 0.000 1.089 309 F CA 2.185 60.174 58.000 -0.018 0.000 1.282 309 F CB -0.026 38.927 39.000 -0.078 0.000 1.010 309 F HN 0.231 nan 8.300 nan 0.000 0.485 310 E N -0.125 120.189 120.200 0.191 0.000 2.046 310 E HA -0.132 4.220 4.350 0.004 0.000 0.190 310 E C 2.345 179.007 176.600 0.103 0.000 0.982 310 E CA 0.869 57.352 56.400 0.138 0.000 0.800 310 E CB -0.402 29.432 29.700 0.222 0.000 0.756 310 E HN 0.444 nan 8.360 nan 0.000 0.449 311 A N 1.062 123.956 122.820 0.124 0.000 2.070 311 A HA -0.139 4.183 4.320 0.004 0.000 0.220 311 A C 2.091 179.699 177.584 0.040 0.000 1.159 311 A CA 0.804 52.922 52.037 0.134 0.000 0.656 311 A CB -0.347 18.795 19.000 0.236 0.000 0.800 311 A HN 0.237 nan 8.150 nan 0.000 0.453 312 L N -2.294 118.886 121.223 -0.072 0.000 2.156 312 L HA 0.052 4.394 4.340 0.004 0.000 0.208 312 L C 1.783 178.499 176.870 -0.256 0.000 1.095 312 L CA 1.539 56.253 54.840 -0.211 0.000 0.770 312 L CB -0.561 41.272 42.059 -0.375 0.000 0.914 312 L HN 0.528 nan 8.230 nan 0.000 0.439 313 W N -1.107 120.136 121.300 -0.096 0.000 2.863 313 W HA 0.270 4.932 4.660 0.004 0.000 0.258 313 W C 2.313 178.866 176.519 0.056 0.000 1.298 313 W CA 0.581 57.916 57.345 -0.017 0.000 1.451 313 W CB -0.101 29.329 29.460 -0.049 0.000 1.107 313 W HN 0.205 nan 8.180 nan 0.000 0.641 314 A N 0.207 123.160 122.820 0.221 0.000 1.930 314 A HA 0.072 4.394 4.320 0.004 0.000 0.215 314 A C 2.067 179.797 177.584 0.243 0.000 1.176 314 A CA 1.692 53.877 52.037 0.246 0.000 0.632 314 A CB -0.985 18.128 19.000 0.187 0.000 0.819 314 A HN 0.116 nan 8.150 nan 0.000 0.445 315 A N -0.256 122.679 122.820 0.193 0.000 1.877 315 A HA -0.015 4.307 4.320 0.004 0.000 0.216 315 A C 2.204 179.953 177.584 0.275 0.000 1.186 315 A CA 1.823 54.011 52.037 0.251 0.000 0.620 315 A CB -0.990 18.159 19.000 0.249 0.000 0.822 315 A HN 0.380 nan 8.150 nan 0.000 0.443 316 V N -1.025 118.989 119.914 0.168 0.000 2.287 316 V HA -0.295 3.827 4.120 0.004 0.000 0.248 316 V C 2.358 178.402 176.094 -0.084 0.000 1.053 316 V CA 2.187 64.373 62.300 -0.190 0.000 1.027 316 V CB -1.157 30.496 31.823 -0.284 0.000 0.646 316 V HN 0.688 nan 8.190 nan 0.000 0.447 317 Y N 0.911 121.219 120.300 0.014 0.000 2.040 317 Y HA -0.285 4.267 4.550 0.003 0.000 0.275 317 Y C 2.292 178.208 175.900 0.027 0.000 1.171 317 Y CA 1.796 59.935 58.100 0.066 0.000 1.123 317 Y CB -0.604 37.932 38.460 0.126 0.000 0.963 317 Y HN 0.199 nan 8.280 nan 0.000 0.493 318 I N -0.120 120.388 120.570 -0.104 0.000 2.252 318 I HA -0.267 3.905 4.170 0.004 0.000 0.245 318 I C 2.215 178.268 176.117 -0.107 0.000 1.102 318 I CA 1.797 62.974 61.300 -0.206 0.000 1.385 318 I CB -0.568 37.396 38.000 -0.059 0.000 1.064 318 I HN 0.199 nan 8.210 nan 0.000 0.414 319 D N 0.958 121.335 120.400 -0.038 0.000 2.133 319 D HA -0.212 4.430 4.640 0.004 0.000 0.195 319 D C 2.166 178.445 176.300 -0.035 0.000 0.997 319 D CA 1.731 55.712 54.000 -0.031 0.000 0.840 319 D CB 0.032 40.712 40.800 -0.200 0.000 0.947 319 D HN 0.308 nan 8.370 nan 0.000 0.452 320 S N -1.316 114.332 115.700 -0.086 0.000 2.603 320 S HA 0.150 4.622 4.470 0.004 0.000 0.229 320 S C 1.597 176.159 174.600 -0.063 0.000 0.972 320 S CA 0.697 58.869 58.200 -0.046 0.000 0.935 320 S CB -0.247 62.943 63.200 -0.017 0.000 0.769 320 S HN 0.510 nan 8.310 nan 0.000 0.536 321 G N 1.216 109.959 108.800 -0.095 0.000 2.149 321 G HA2 -0.288 3.675 3.960 0.004 0.000 0.235 321 G HA3 -0.288 3.675 3.960 0.004 0.000 0.235 321 G C 0.225 175.041 174.900 -0.141 0.000 1.018 321 G CA -0.152 44.887 45.100 -0.102 0.000 0.728 321 G HN 0.712 nan 8.290 nan 0.000 0.508 322 R N -0.901 119.426 120.500 -0.290 0.000 3.246 322 R HA -0.157 4.185 4.340 0.004 0.000 0.260 322 R C -0.346 175.994 176.300 0.067 0.000 1.034 322 R CA 1.018 56.844 56.100 -0.455 0.000 0.691 322 R CB -1.328 28.784 30.300 -0.313 0.000 1.186 322 R HN 0.432 nan 8.270 nan 0.000 0.416 323 D N -0.315 120.210 120.400 0.207 0.000 2.505 323 D HA 0.387 5.029 4.640 0.004 0.000 0.242 323 D C 1.181 177.716 176.300 0.392 0.000 1.136 323 D CA 0.534 54.691 54.000 0.261 0.000 0.954 323 D CB 0.648 41.532 40.800 0.139 0.000 1.002 323 D HN 0.352 nan 8.370 nan 0.000 0.512 324 A N 4.115 127.176 122.820 0.402 0.000 1.892 324 A HA -0.268 4.054 4.320 0.004 0.000 0.218 324 A C 1.953 179.611 177.584 0.124 0.000 1.188 324 A CA 1.305 53.479 52.037 0.230 0.000 0.631 324 A CB -0.255 18.851 19.000 0.177 0.000 0.822 324 A HN 0.496 nan 8.150 nan 0.000 0.447 325 N N -0.903 117.868 118.700 0.118 0.000 2.025 325 N HA -0.156 4.586 4.740 0.004 0.000 0.194 325 N C 1.499 177.000 175.510 -0.014 0.000 1.044 325 N CA 1.627 54.696 53.050 0.032 0.000 0.851 325 N CB -0.829 37.703 38.487 0.075 0.000 1.036 325 N HN 0.478 nan 8.380 nan 0.000 0.422 326 F N 2.216 122.127 119.950 -0.065 0.000 2.025 326 F HA -0.255 4.273 4.527 0.002 0.000 0.297 326 F C 2.361 178.088 175.800 -0.123 0.000 1.132 326 F CA 1.805 59.759 58.000 -0.077 0.000 1.191 326 F CB -1.034 37.942 39.000 -0.039 0.000 0.963 326 F HN 0.004 nan 8.300 nan 0.000 0.481 327 T N 1.107 115.664 114.554 0.005 0.000 2.665 327 T HA -0.283 4.069 4.350 0.004 0.000 0.268 327 T C 2.192 176.647 174.700 -0.408 0.000 1.035 327 T CA 1.673 63.750 62.100 -0.037 0.000 1.151 327 T CB -0.461 68.568 68.868 0.269 0.000 0.862 327 T HN 0.232 nan 8.240 nan 0.000 0.438 328 R N 0.800 120.840 120.500 -0.766 0.000 2.094 328 R HA -0.157 4.186 4.340 0.004 0.000 0.239 328 R C 2.304 177.823 176.300 -1.301 0.000 1.137 328 R CA 1.637 56.762 56.100 -1.626 0.000 0.943 328 R CB -0.234 29.338 30.300 -1.213 0.000 0.850 328 R HN 0.328 nan 8.270 nan 0.000 0.433 329 E N 0.690 120.433 120.200 -0.762 0.000 2.153 329 E HA -0.157 4.195 4.350 0.004 0.000 0.194 329 E C 2.115 178.478 176.600 -0.394 0.000 0.988 329 E CA 0.762 56.865 56.400 -0.496 0.000 0.811 329 E CB -0.271 29.267 29.700 -0.271 0.000 0.746 329 E HN 0.392 nan 8.360 nan 0.000 0.466 330 L N -0.361 120.605 121.223 -0.429 0.000 2.093 330 L HA -0.139 4.203 4.340 0.004 0.000 0.208 330 L C 2.316 179.094 176.870 -0.152 0.000 1.085 330 L CA 0.773 55.465 54.840 -0.246 0.000 0.755 330 L CB -0.279 41.683 42.059 -0.161 0.000 0.904 330 L HN 0.066 nan 8.230 nan 0.000 0.435 331 F N -0.967 118.627 119.950 -0.594 0.000 2.186 331 F HA -0.248 4.283 4.527 0.006 0.000 0.299 331 F C 2.230 177.874 175.800 -0.260 0.000 1.090 331 F CA 1.385 58.924 58.000 -0.767 0.000 1.307 331 F CB -0.100 38.302 39.000 -0.997 0.000 1.019 331 F HN 0.001 nan 8.300 nan 0.000 0.489 332 Y N 0.781 120.997 120.300 -0.140 0.000 2.220 332 Y HA -0.121 4.430 4.550 0.002 0.000 0.291 332 Y C 2.436 178.206 175.900 -0.216 0.000 1.129 332 Y CA 1.355 59.384 58.100 -0.118 0.000 1.161 332 Y CB -1.381 37.008 38.460 -0.118 0.000 0.997 332 Y HN 0.134 nan 8.280 nan 0.000 0.522 333 K N 0.547 120.901 120.400 -0.076 0.000 2.152 333 K HA -0.146 4.176 4.320 0.004 0.000 0.206 333 K C 1.604 178.047 176.600 -0.261 0.000 1.048 333 K CA 1.515 57.719 56.287 -0.139 0.000 0.933 333 K CB -0.488 31.934 32.500 -0.130 0.000 0.721 333 K HN 0.314 nan 8.250 nan 0.000 0.447 334 L N -1.041 119.873 121.223 -0.515 0.000 2.130 334 L HA 0.110 4.452 4.340 0.004 0.000 0.200 334 L C 1.126 177.464 176.870 -0.887 0.000 1.075 334 L CA 0.645 54.950 54.840 -0.892 0.000 0.768 334 L CB -0.050 41.075 42.059 -1.557 0.000 0.933 334 L HN 0.140 nan 8.230 nan 0.000 0.451 335 F N -1.319 118.510 119.950 -0.201 0.000 2.683 335 F HA 0.258 4.787 4.527 0.003 0.000 0.306 335 F C 1.838 177.600 175.800 -0.063 0.000 1.102 335 F CA -0.453 57.457 58.000 -0.150 0.000 1.244 335 F CB -0.315 38.515 39.000 -0.283 0.000 1.029 335 F HN -0.144 nan 8.300 nan 0.000 0.545 336 K N 1.570 121.983 120.400 0.022 0.000 2.032 336 K HA -0.255 4.067 4.320 0.004 0.000 0.209 336 K C 2.011 178.552 176.600 -0.098 0.000 1.048 336 K CA 2.071 58.306 56.287 -0.086 0.000 0.927 336 K CB -0.030 32.345 32.500 -0.207 0.000 0.712 336 K HN 0.196 nan 8.250 nan 0.000 0.441 337 E N 1.015 121.172 120.200 -0.072 0.000 2.068 337 E HA -0.259 4.093 4.350 0.004 0.000 0.207 337 E C 1.571 178.171 176.600 0.001 0.000 1.032 337 E CA 2.455 58.824 56.400 -0.052 0.000 0.839 337 E CB -0.292 29.390 29.700 -0.031 0.000 0.758 337 E HN 0.357 nan 8.360 nan 0.000 0.457 338 D N -1.048 119.399 120.400 0.078 0.000 2.178 338 D HA -0.053 4.590 4.640 0.004 0.000 0.202 338 D C 1.875 178.301 176.300 0.211 0.000 0.974 338 D CA 0.656 54.753 54.000 0.162 0.000 0.841 338 D CB -0.015 40.925 40.800 0.232 0.000 0.953 338 D HN 0.239 nan 8.370 nan 0.000 0.478 339 I N 0.140 120.826 120.570 0.192 0.000 2.193 339 I HA -0.196 3.976 4.170 0.004 0.000 0.240 339 I C 2.202 178.336 176.117 0.028 0.000 1.084 339 I CA 0.578 61.977 61.300 0.165 0.000 1.365 339 I CB -0.027 38.079 38.000 0.176 0.000 1.064 339 I HN 0.008 nan 8.210 nan 0.000 0.410 340 L N 0.030 121.219 121.223 -0.057 0.000 1.997 340 L HA -0.313 4.029 4.340 0.004 0.000 0.216 340 L C 2.782 179.636 176.870 -0.027 0.000 1.074 340 L CA 2.047 56.830 54.840 -0.094 0.000 0.763 340 L CB -1.379 40.549 42.059 -0.217 0.000 0.890 340 L HN 0.420 nan 8.230 nan 0.000 0.434 341 S N 0.690 116.384 115.700 -0.009 0.000 2.368 341 S HA -0.291 4.181 4.470 0.004 0.000 0.226 341 S C 2.125 176.731 174.600 0.010 0.000 1.044 341 S CA 1.597 59.803 58.200 0.010 0.000 1.062 341 S CB -0.423 62.797 63.200 0.033 0.000 0.931 341 S HN 0.419 nan 8.310 nan 0.000 0.440 342 A N 0.371 123.199 122.820 0.013 0.000 2.125 342 A HA 0.124 4.446 4.320 0.004 0.000 0.219 342 A C 2.130 179.701 177.584 -0.022 0.000 1.156 342 A CA 1.333 53.358 52.037 -0.019 0.000 0.671 342 A CB -0.659 18.292 19.000 -0.081 0.000 0.794 342 A HN 0.633 nan 8.150 nan 0.000 0.459 343 I N -0.931 119.641 120.570 0.004 0.000 2.703 343 I HA -0.108 4.064 4.170 0.004 0.000 0.259 343 I C 2.273 178.418 176.117 0.046 0.000 1.151 343 I CA 0.920 62.241 61.300 0.034 0.000 1.470 343 I CB 0.059 38.090 38.000 0.052 0.000 1.112 343 I HN 0.178 nan 8.210 nan 0.000 0.437 344 K N -0.040 120.377 120.400 0.029 0.000 2.031 344 K HA -0.120 4.202 4.320 0.004 0.000 0.205 344 K C 1.924 178.538 176.600 0.023 0.000 1.049 344 K CA 0.907 57.212 56.287 0.031 0.000 0.939 344 K CB -0.165 32.347 32.500 0.020 0.000 0.717 344 K HN 0.043 nan 8.250 nan 0.000 0.438 345 E N 0.564 120.764 120.200 -0.000 0.000 2.204 345 E HA -0.061 4.291 4.350 0.004 0.000 0.194 345 E C 0.242 176.825 176.600 -0.028 0.000 0.989 345 E CA 0.600 56.989 56.400 -0.018 0.000 0.824 345 E CB -0.391 29.284 29.700 -0.041 0.000 0.756 345 E HN 0.476 nan 8.360 nan 0.000 0.477 346 G N 1.794 110.577 108.800 -0.029 0.000 2.460 346 G HA2 -0.265 3.697 3.960 0.004 0.000 0.259 346 G HA3 -0.265 3.697 3.960 0.004 0.000 0.259 346 G C -0.278 174.540 174.900 -0.136 0.000 0.959 346 G CA 0.256 45.334 45.100 -0.038 0.000 1.330 346 G HN 0.016 nan 8.290 nan 0.000 0.451 347 R N 1.036 121.383 120.500 -0.254 0.000 2.393 347 R HA 0.653 4.995 4.340 0.004 0.000 0.310 347 R C 0.876 176.977 176.300 -0.332 0.000 0.968 347 R CA -0.223 55.615 56.100 -0.437 0.000 0.867 347 R CB 0.688 30.434 30.300 -0.923 0.000 1.124 347 R HN 0.858 nan 8.270 nan 0.000 0.450 348 H N 0.000 118.868 119.070 -0.336 0.000 2.539 348 H HA 0.000 4.558 4.556 0.003 0.000 0.296 348 H CA 0.000 55.920 56.048 -0.214 0.000 1.023 348 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496