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 2djf_1_B DATA FIRST_RESID 207 DATA SEQUENCE LPTSWDWRNV HGINFVSPVR NQAScGSCYS FASMGMLEAR IRILTNNSQT DATA SEQUENCE PILSPQEVVS cSQYAQGcEG GFPYLIAGKY AQDFGLVEEA cFPYTGTDSP DATA SEQUENCE cKMKEDcFRY YSSEYHYVGG FYGGCNEALM KLELVHHGPM AVAFEVYDDF DATA SEQUENCE LHYKKGIYHH T 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 207 L HA 0.000 nan 4.340 nan 0.000 0.249 207 L C 0.000 176.845 176.870 -0.042 0.000 1.165 207 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 207 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 208 P HA 0.249 nan 4.420 nan 0.000 0.270 208 P C 0.795 178.117 177.300 0.037 0.000 1.223 208 P CA -0.501 62.627 63.100 0.047 0.000 0.785 208 P CB 0.574 32.369 31.700 0.158 0.000 0.923 209 T N -3.084 111.494 114.554 0.039 0.000 2.995 209 T HA 0.042 4.394 4.350 0.004 0.000 0.269 209 T C 0.747 175.470 174.700 0.039 0.000 1.091 209 T CA 0.698 62.814 62.100 0.028 0.000 1.128 209 T CB -0.382 68.498 68.868 0.020 0.000 0.891 209 T HN 0.589 nan 8.240 nan 0.000 0.492 210 S N -0.832 114.905 115.700 0.061 0.000 2.564 210 S HA 0.627 5.099 4.470 0.004 0.000 0.274 210 S C -1.827 172.859 174.600 0.144 0.000 1.124 210 S CA -1.013 57.227 58.200 0.067 0.000 0.869 210 S CB 2.239 65.446 63.200 0.013 0.000 1.105 210 S HN 0.519 nan 8.310 nan 0.000 0.472 211 W N 1.933 123.156 121.300 -0.128 0.000 3.425 211 W HA 0.467 5.133 4.660 0.010 0.000 0.318 211 W C -2.423 173.987 176.519 -0.182 0.000 1.201 211 W CA -0.345 56.875 57.345 -0.208 0.000 1.212 211 W CB 2.096 31.402 29.460 -0.258 0.000 1.355 211 W HN 0.893 nan 8.180 nan 0.000 0.515 212 D N 3.502 123.465 120.400 -0.729 0.000 2.616 212 D HA 0.156 4.799 4.640 0.004 0.000 0.238 212 D C -0.017 175.971 176.300 -0.520 0.000 1.354 212 D CA -0.353 53.413 54.000 -0.390 0.000 0.970 212 D CB 0.636 41.294 40.800 -0.238 0.000 1.369 212 D HN 0.431 nan 8.370 nan 0.000 0.585 213 W N 2.531 123.770 121.300 -0.101 0.000 2.611 213 W HA 0.011 4.675 4.660 0.007 0.000 0.251 213 W C 1.981 178.549 176.519 0.082 0.000 1.265 213 W CA 0.083 57.454 57.345 0.044 0.000 1.295 213 W CB 0.305 29.884 29.460 0.198 0.000 1.129 213 W HN 0.270 nan 8.180 nan 0.000 0.630 214 R N -0.442 120.162 120.500 0.173 0.000 2.275 214 R HA -0.011 4.331 4.340 0.004 0.000 0.199 214 R C 0.392 176.696 176.300 0.006 0.000 0.989 214 R CA 0.547 56.706 56.100 0.099 0.000 1.016 214 R CB -0.220 30.113 30.300 0.055 0.000 0.918 214 R HN -0.106 nan 8.270 nan 0.000 0.473 215 N N 0.300 118.945 118.700 -0.091 0.000 2.685 215 N HA 0.078 4.820 4.740 0.004 0.000 0.252 215 N C -1.836 173.477 175.510 -0.329 0.000 1.261 215 N CA -0.195 52.758 53.050 -0.162 0.000 0.768 215 N CB 1.469 39.861 38.487 -0.158 0.000 1.304 215 N HN -0.230 nan 8.380 nan 0.000 0.536 216 V N 4.061 123.840 119.914 -0.225 0.000 2.275 216 V HA 0.275 4.397 4.120 0.004 0.000 0.272 216 V C 0.031 176.059 176.094 -0.109 0.000 1.028 216 V CA -0.534 61.553 62.300 -0.356 0.000 0.810 216 V CB -0.218 31.532 31.823 -0.121 0.000 1.043 216 V HN 0.788 nan 8.190 nan 0.000 0.453 217 H N 3.082 122.072 119.070 -0.134 0.000 2.692 217 H HA -0.192 4.361 4.556 -0.006 0.000 0.316 217 H C 1.489 176.793 175.328 -0.041 0.000 1.176 217 H CA 1.155 57.166 56.048 -0.062 0.000 1.142 217 H CB -1.076 28.674 29.762 -0.019 0.000 1.475 217 H HN 1.228 nan 8.280 nan 0.000 0.423 218 G N -1.064 107.723 108.800 -0.022 0.000 2.176 218 G HA2 -0.306 3.656 3.960 0.004 0.000 0.253 218 G HA3 -0.306 3.656 3.960 0.004 0.000 0.253 218 G C 0.273 175.150 174.900 -0.038 0.000 0.979 218 G CA 0.148 45.233 45.100 -0.025 0.000 0.641 218 G HN 0.542 nan 8.290 nan 0.000 0.530 219 I N 0.988 121.539 120.570 -0.032 0.000 2.377 219 I HA 0.369 4.541 4.170 0.004 0.000 0.293 219 I C 0.094 176.130 176.117 -0.135 0.000 0.987 219 I CA -1.033 60.197 61.300 -0.116 0.000 1.185 219 I CB 1.680 39.606 38.000 -0.123 0.000 1.341 219 I HN 0.147 nan 8.210 nan 0.000 0.455 220 N N 4.383 122.957 118.700 -0.210 0.000 2.456 220 N HA 0.381 5.123 4.740 0.004 0.000 0.288 220 N C -0.547 174.800 175.510 -0.273 0.000 1.059 220 N CA -0.064 52.921 53.050 -0.108 0.000 0.946 220 N CB 0.764 39.215 38.487 -0.061 0.000 1.150 220 N HN 0.408 nan 8.380 nan 0.000 0.479 221 F N 1.419 121.453 119.950 0.140 0.000 2.781 221 F HA 0.315 4.844 4.527 0.002 0.000 0.322 221 F C -0.281 175.551 175.800 0.054 0.000 1.108 221 F CA -0.348 57.720 58.000 0.114 0.000 1.179 221 F CB 0.689 39.805 39.000 0.193 0.000 1.072 221 F HN 0.176 nan 8.300 nan 0.000 0.545 222 V N 1.100 121.133 119.914 0.198 0.000 2.427 222 V HA 0.343 4.465 4.120 0.004 0.000 0.286 222 V C 0.461 176.592 176.094 0.061 0.000 1.034 222 V CA -1.175 61.198 62.300 0.122 0.000 0.893 222 V CB 1.319 33.226 31.823 0.140 0.000 0.982 222 V HN 0.261 nan 8.190 nan 0.000 0.452 223 S N 5.473 121.194 115.700 0.034 0.000 2.589 223 S HA 0.405 4.878 4.470 0.004 0.000 0.265 223 S C -2.293 172.318 174.600 0.020 0.000 1.342 223 S CA -0.885 57.323 58.200 0.013 0.000 1.005 223 S CB -0.017 63.178 63.200 -0.009 0.000 0.909 223 S HN 0.625 nan 8.310 nan 0.000 0.555 224 P HA 0.196 nan 4.420 nan 0.000 0.268 224 P C -0.638 176.676 177.300 0.023 0.000 1.208 224 P CA -0.567 62.543 63.100 0.017 0.000 0.777 224 P CB 0.166 31.873 31.700 0.012 0.000 0.875 225 V N 3.521 123.448 119.914 0.021 0.000 2.673 225 V HA 0.036 4.158 4.120 0.004 0.000 0.303 225 V C 1.161 177.259 176.094 0.008 0.000 1.046 225 V CA 0.630 62.940 62.300 0.016 0.000 1.126 225 V CB -0.319 31.510 31.823 0.010 0.000 0.934 225 V HN 0.507 nan 8.190 nan 0.000 0.487 226 R N 2.863 123.360 120.500 -0.004 0.000 2.960 226 R HA 0.515 4.857 4.340 0.004 0.000 0.249 226 R C -0.694 175.499 176.300 -0.178 0.000 1.192 226 R CA -1.041 55.042 56.100 -0.027 0.000 1.035 226 R CB 1.152 31.524 30.300 0.119 0.000 1.234 226 R HN 0.633 nan 8.270 nan 0.000 0.493 227 N N 1.263 119.816 118.700 -0.244 0.000 2.461 227 N HA 0.022 4.764 4.740 0.004 0.000 0.284 227 N C 0.076 175.276 175.510 -0.518 0.000 1.049 227 N CA -0.235 52.624 53.050 -0.318 0.000 0.889 227 N CB 1.814 40.230 38.487 -0.119 0.000 1.365 227 N HN 0.646 nan 8.380 nan 0.000 0.499 228 Q N 3.481 122.779 119.800 -0.836 0.000 2.437 228 Q HA 0.150 4.492 4.340 0.004 0.000 0.210 228 Q C 0.747 176.738 176.000 -0.015 0.000 0.972 228 Q CA 0.930 56.273 55.803 -0.767 0.000 0.903 228 Q CB -0.050 28.247 28.738 -0.736 0.000 0.967 228 Q HN 0.650 nan 8.270 nan 0.000 0.486 229 A N 1.390 124.186 122.820 -0.039 0.000 5.823 229 A HA -0.259 4.063 4.320 0.004 0.000 0.273 229 A C 0.732 178.325 177.584 0.016 0.000 2.094 229 A CA 1.155 53.212 52.037 0.033 0.000 0.713 229 A CB -2.026 17.038 19.000 0.106 0.000 1.132 229 A HN 1.051 nan 8.150 nan 0.000 0.363 230 S N -0.820 114.892 115.700 0.020 0.000 2.704 230 S HA 0.464 4.936 4.470 0.004 0.000 0.241 230 S C -0.009 174.600 174.600 0.015 0.000 1.264 230 S CA 0.445 58.649 58.200 0.008 0.000 1.236 230 S CB -0.702 62.498 63.200 0.000 0.000 0.928 230 S HN 2.128 nan 8.310 nan 0.000 0.492 231 c N 1.270 119.895 118.600 0.042 0.000 2.498 231 c HA 0.826 5.398 4.570 0.004 0.000 0.316 231 c C 1.023 175.152 174.090 0.066 0.000 1.209 231 c CA -0.362 56.003 56.329 0.060 0.000 1.518 231 c CB 0.478 43.051 42.510 0.105 0.000 2.147 231 c HN 0.694 nan 8.230 nan 0.000 0.483 232 G N 3.845 112.682 108.800 0.062 0.000 3.102 232 G HA2 0.315 4.277 3.960 0.004 0.000 0.264 232 G HA3 0.315 4.277 3.960 0.004 0.000 0.264 232 G C 0.741 175.731 174.900 0.150 0.000 0.788 232 G CA 0.415 45.555 45.100 0.066 0.000 2.029 232 G HN 1.230 nan 8.290 nan 0.000 0.608 233 S N -0.923 114.838 115.700 0.101 0.000 2.602 233 S HA -0.039 4.433 4.470 0.004 0.000 0.240 233 S C 2.147 176.677 174.600 -0.116 0.000 0.992 233 S CA 0.235 58.417 58.200 -0.031 0.000 0.971 233 S CB -0.806 62.476 63.200 0.137 0.000 0.855 233 S HN 0.783 nan 8.310 nan 0.000 0.481 234 C N 1.601 120.898 119.300 -0.004 0.000 2.391 234 C HA -0.201 4.261 4.460 0.004 0.000 0.276 234 C C 2.519 177.497 174.990 -0.020 0.000 1.217 234 C CA 1.085 60.100 59.018 -0.005 0.000 1.766 234 C CB -2.270 25.455 27.740 -0.025 0.000 2.046 234 C HN 0.774 nan 8.230 nan 0.000 0.475 235 Y N 2.259 122.527 120.300 -0.054 0.000 2.207 235 Y HA -0.068 4.484 4.550 0.004 0.000 0.287 235 Y C 2.633 178.502 175.900 -0.053 0.000 1.156 235 Y CA 1.517 59.565 58.100 -0.087 0.000 1.182 235 Y CB -1.409 36.941 38.460 -0.184 0.000 0.979 235 Y HN 0.338 nan 8.280 nan 0.000 0.521 236 S N -0.089 115.028 115.700 -0.972 0.000 2.371 236 S HA -0.088 4.384 4.470 0.004 0.000 0.224 236 S C 1.704 176.029 174.600 -0.459 0.000 1.029 236 S CA 1.019 58.789 58.200 -0.717 0.000 0.978 236 S CB -0.663 61.992 63.200 -0.908 0.000 0.833 236 S HN 0.446 nan 8.310 nan 0.000 0.466 237 F N 2.081 121.812 119.950 -0.365 0.000 2.134 237 F HA 0.049 4.578 4.527 0.003 0.000 0.299 237 F C 2.630 178.334 175.800 -0.161 0.000 1.097 237 F CA 0.951 58.798 58.000 -0.256 0.000 1.264 237 F CB -0.923 37.928 39.000 -0.250 0.000 1.001 237 F HN 0.261 nan 8.300 nan 0.000 0.479 238 A N -0.569 122.277 122.820 0.043 0.000 1.908 238 A HA -0.196 4.126 4.320 0.004 0.000 0.218 238 A C 2.393 179.973 177.584 -0.007 0.000 1.181 238 A CA 2.221 54.278 52.037 0.033 0.000 0.627 238 A CB -1.140 17.892 19.000 0.053 0.000 0.818 238 A HN 0.331 nan 8.150 nan 0.000 0.445 239 S N -0.563 115.114 115.700 -0.039 0.000 2.356 239 S HA -0.137 4.335 4.470 0.004 0.000 0.223 239 S C 2.035 176.584 174.600 -0.085 0.000 1.032 239 S CA 1.716 59.888 58.200 -0.047 0.000 1.005 239 S CB -0.314 62.862 63.200 -0.041 0.000 0.867 239 S HN 0.466 nan 8.310 nan 0.000 0.449 240 M N 1.128 120.640 119.600 -0.146 0.000 2.175 240 M HA 0.030 4.512 4.480 0.004 0.000 0.264 240 M C 2.451 178.677 176.300 -0.122 0.000 1.063 240 M CA 1.305 56.504 55.300 -0.169 0.000 1.119 240 M CB -2.109 30.326 32.600 -0.275 0.000 1.377 240 M HN 0.426 nan 8.290 nan 0.000 0.415 241 G N -0.137 108.613 108.800 -0.083 0.000 2.422 241 G HA2 -0.236 3.726 3.960 0.004 0.000 0.218 241 G HA3 -0.236 3.726 3.960 0.004 0.000 0.218 241 G C 1.675 176.549 174.900 -0.043 0.000 1.146 241 G CA 1.002 46.077 45.100 -0.042 0.000 0.769 241 G HN 0.465 nan 8.290 nan 0.000 0.547 242 M N 0.033 119.608 119.600 -0.042 0.000 2.067 242 M HA 0.048 4.531 4.480 0.004 0.000 0.260 242 M C 2.378 178.636 176.300 -0.070 0.000 1.069 242 M CA 1.452 56.723 55.300 -0.048 0.000 1.117 242 M CB -0.214 32.365 32.600 -0.034 0.000 1.334 242 M HN 0.175 nan 8.290 nan 0.000 0.407 243 L N -0.142 121.037 121.223 -0.073 0.000 2.093 243 L HA -0.174 4.169 4.340 0.004 0.000 0.208 243 L C 2.270 179.078 176.870 -0.102 0.000 1.085 243 L CA 1.417 56.209 54.840 -0.080 0.000 0.755 243 L CB -0.973 41.039 42.059 -0.079 0.000 0.904 243 L HN 0.402 nan 8.230 nan 0.000 0.435 244 E N 0.527 120.659 120.200 -0.113 0.000 2.058 244 E HA -0.241 4.111 4.350 0.004 0.000 0.194 244 E C 2.322 178.881 176.600 -0.068 0.000 0.997 244 E CA 1.427 57.762 56.400 -0.108 0.000 0.801 244 E CB -0.201 29.443 29.700 -0.093 0.000 0.746 244 E HN 0.506 nan 8.360 nan 0.000 0.450 245 A N 1.100 123.881 122.820 -0.065 0.000 1.897 245 A HA -0.135 4.187 4.320 0.004 0.000 0.215 245 A C 2.039 179.547 177.584 -0.125 0.000 1.181 245 A CA 1.125 53.123 52.037 -0.065 0.000 0.620 245 A CB -0.280 18.665 19.000 -0.093 0.000 0.821 245 A HN 0.055 nan 8.150 nan 0.000 0.443 246 R N -0.601 119.815 120.500 -0.140 0.000 2.092 246 R HA 0.029 4.371 4.340 0.004 0.000 0.231 246 R C 1.908 178.168 176.300 -0.067 0.000 1.119 246 R CA 1.350 57.365 56.100 -0.142 0.000 0.970 246 R CB -0.429 29.810 30.300 -0.102 0.000 0.864 246 R HN 0.550 nan 8.270 nan 0.000 0.440 247 I N 0.531 121.078 120.570 -0.039 0.000 2.226 247 I HA -0.289 3.884 4.170 0.004 0.000 0.245 247 I C 2.399 178.539 176.117 0.038 0.000 1.100 247 I CA 1.389 62.691 61.300 0.002 0.000 1.374 247 I CB -0.185 37.797 38.000 -0.031 0.000 1.057 247 I HN 0.132 nan 8.210 nan 0.000 0.413 248 R N 0.576 121.107 120.500 0.052 0.000 2.073 248 R HA -0.148 4.195 4.340 0.004 0.000 0.234 248 R C 2.325 178.786 176.300 0.268 0.000 1.134 248 R CA 1.507 57.705 56.100 0.162 0.000 0.952 248 R CB -0.424 29.997 30.300 0.202 0.000 0.850 248 R HN 0.334 nan 8.270 nan 0.000 0.433 249 I N 0.843 121.468 120.570 0.091 0.000 2.179 249 I HA -0.287 3.885 4.170 0.004 0.000 0.242 249 I C 2.215 178.326 176.117 -0.010 0.000 1.088 249 I CA 1.296 62.514 61.300 -0.138 0.000 1.357 249 I CB -0.226 37.483 38.000 -0.485 0.000 1.051 249 I HN 0.131 nan 8.210 nan 0.000 0.409 250 L N 0.129 121.356 121.223 0.007 0.000 2.131 250 L HA -0.173 4.170 4.340 0.004 0.000 0.210 250 L C 2.248 179.165 176.870 0.079 0.000 1.092 250 L CA 1.778 56.643 54.840 0.043 0.000 0.759 250 L CB -0.733 41.354 42.059 0.046 0.000 0.903 250 L HN 0.436 nan 8.230 nan 0.000 0.435 251 T N -4.804 109.811 114.554 0.101 0.000 3.145 251 T HA 0.105 4.457 4.350 0.004 0.000 0.255 251 T C 0.810 175.592 174.700 0.138 0.000 1.039 251 T CA -0.155 62.008 62.100 0.105 0.000 0.928 251 T CB -0.280 68.642 68.868 0.090 0.000 1.029 251 T HN 0.261 nan 8.240 nan 0.000 0.554 252 N N 2.902 121.726 118.700 0.206 0.000 2.714 252 N HA -0.257 4.486 4.740 0.004 0.000 0.252 252 N C -0.076 175.566 175.510 0.219 0.000 1.014 252 N CA 0.947 54.177 53.050 0.299 0.000 0.735 252 N CB -1.993 36.620 38.487 0.210 0.000 0.924 252 N HN 0.580 nan 8.380 nan 0.000 0.540 253 N N -2.167 116.657 118.700 0.208 0.000 2.800 253 N HA -0.219 4.524 4.740 0.004 0.000 0.250 253 N C 0.777 176.315 175.510 0.046 0.000 1.078 253 N CA 1.197 54.292 53.050 0.075 0.000 0.804 253 N CB -1.525 36.929 38.487 -0.056 0.000 1.135 253 N HN 0.559 nan 8.380 nan 0.000 0.565 254 S N -0.582 115.156 115.700 0.064 0.000 2.436 254 S HA 0.038 4.510 4.470 0.004 0.000 0.228 254 S C 0.536 175.157 174.600 0.035 0.000 1.014 254 S CA 0.729 58.955 58.200 0.043 0.000 0.950 254 S CB 0.303 63.532 63.200 0.049 0.000 0.784 254 S HN 0.390 nan 8.310 nan 0.000 0.504 255 Q N 0.968 120.795 119.800 0.046 0.000 2.331 255 Q HA 0.378 4.720 4.340 0.004 0.000 0.267 255 Q C -0.902 175.112 176.000 0.023 0.000 1.006 255 Q CA -0.332 55.494 55.803 0.037 0.000 0.818 255 Q CB 1.934 30.708 28.738 0.060 0.000 1.276 255 Q HN 0.363 nan 8.270 nan 0.000 0.450 256 T N -1.607 112.949 114.554 0.003 0.000 3.624 256 T HA 0.322 4.674 4.350 0.004 0.000 0.244 256 T C -2.281 172.396 174.700 -0.037 0.000 1.063 256 T CA -1.318 60.774 62.100 -0.014 0.000 1.252 256 T CB -0.046 68.816 68.868 -0.010 0.000 1.021 256 T HN 0.306 nan 8.240 nan 0.000 0.590 257 P HA 0.399 nan 4.420 nan 0.000 0.275 257 P C -0.503 176.722 177.300 -0.126 0.000 1.228 257 P CA -0.570 62.466 63.100 -0.106 0.000 0.786 257 P CB 0.976 32.535 31.700 -0.236 0.000 0.927 258 I N 2.839 123.355 120.570 -0.090 0.000 2.336 258 I HA 0.314 4.487 4.170 0.004 0.000 0.292 258 I C 0.646 176.697 176.117 -0.109 0.000 0.991 258 I CA -0.802 60.443 61.300 -0.092 0.000 1.227 258 I CB 0.746 38.717 38.000 -0.049 0.000 1.366 258 I HN 0.261 nan 8.210 nan 0.000 0.466 259 L N 3.926 125.057 121.223 -0.153 0.000 2.343 259 L HA 0.362 4.704 4.340 0.004 0.000 0.275 259 L C 0.790 177.564 176.870 -0.160 0.000 1.056 259 L CA -0.578 54.173 54.840 -0.149 0.000 0.804 259 L CB 1.578 43.525 42.059 -0.186 0.000 1.203 259 L HN 0.569 nan 8.230 nan 0.000 0.440 260 S N 2.603 118.234 115.700 -0.115 0.000 2.405 260 S HA 0.231 4.703 4.470 0.004 0.000 0.291 260 S C -1.558 172.883 174.600 -0.266 0.000 1.137 260 S CA -1.360 56.755 58.200 -0.142 0.000 1.061 260 S CB 0.595 63.776 63.200 -0.032 0.000 1.001 260 S HN 0.367 nan 8.310 nan 0.000 0.507 261 P HA -0.065 nan 4.420 nan 0.000 0.223 261 P C 1.249 178.332 177.300 -0.361 0.000 1.151 261 P CA 0.587 63.336 63.100 -0.585 0.000 0.787 261 P CB 0.216 31.141 31.700 -1.291 0.000 0.788 262 Q N 0.570 120.218 119.800 -0.253 0.000 2.123 262 Q HA -0.155 4.187 4.340 0.004 0.000 0.199 262 Q C 2.282 177.821 176.000 -0.768 0.000 0.966 262 Q CA 1.382 56.962 55.803 -0.372 0.000 0.845 262 Q CB -0.965 27.542 28.738 -0.385 0.000 0.907 262 Q HN 0.105 nan 8.270 nan 0.000 0.439 263 E N -0.429 119.319 120.200 -0.754 0.000 2.077 263 E HA -0.136 4.216 4.350 0.004 0.000 0.193 263 E C 1.832 178.248 176.600 -0.306 0.000 0.989 263 E CA 1.364 57.428 56.400 -0.561 0.000 0.800 263 E CB -0.040 29.618 29.700 -0.070 0.000 0.746 263 E HN 0.296 nan 8.360 nan 0.000 0.452 264 V N 0.718 120.459 119.914 -0.288 0.000 2.295 264 V HA -0.247 3.875 4.120 0.004 0.000 0.246 264 V C 2.746 178.672 176.094 -0.280 0.000 1.049 264 V CA 1.536 63.631 62.300 -0.341 0.000 1.024 264 V CB -0.544 31.102 31.823 -0.296 0.000 0.648 264 V HN 0.117 nan 8.190 nan 0.000 0.447 265 V N -0.016 119.759 119.914 -0.233 0.000 2.282 265 V HA -0.278 3.844 4.120 0.004 0.000 0.249 265 V C 2.486 178.500 176.094 -0.133 0.000 1.057 265 V CA 2.623 64.847 62.300 -0.127 0.000 1.032 265 V CB -0.603 31.160 31.823 -0.099 0.000 0.645 265 V HN 0.576 nan 8.190 nan 0.000 0.447 266 S N -2.174 113.407 115.700 -0.198 0.000 2.458 266 S HA -0.080 4.393 4.470 0.004 0.000 0.223 266 S C 1.662 176.232 174.600 -0.051 0.000 1.019 266 S CA 1.247 59.394 58.200 -0.089 0.000 0.937 266 S CB -0.020 63.172 63.200 -0.012 0.000 0.788 266 S HN 0.685 nan 8.310 nan 0.000 0.511 267 c N 0.148 118.684 118.600 -0.106 0.000 3.123 267 c HA 0.381 4.953 4.570 0.004 0.000 0.399 267 c C 1.270 175.219 174.090 -0.234 0.000 1.320 267 c CA -0.900 55.375 56.329 -0.089 0.000 1.949 267 c CB -0.495 42.029 42.510 0.022 0.000 2.692 267 c HN 0.434 nan 8.230 nan 0.000 0.623 268 S N 1.235 116.680 115.700 -0.424 0.000 2.505 268 S HA 0.122 4.594 4.470 0.004 0.000 0.276 268 S C 0.766 175.143 174.600 -0.372 0.000 1.274 268 S CA -0.045 57.728 58.200 -0.711 0.000 1.053 268 S CB 0.491 63.004 63.200 -1.145 0.000 0.919 268 S HN 0.561 nan 8.310 nan 0.000 0.490 269 Q N 3.340 122.926 119.800 -0.356 0.000 2.444 269 Q HA 0.030 4.372 4.340 0.004 0.000 0.206 269 Q C 0.023 176.071 176.000 0.080 0.000 0.948 269 Q CA 0.713 56.430 55.803 -0.144 0.000 0.946 269 Q CB 0.099 28.760 28.738 -0.128 0.000 1.027 269 Q HN 0.829 nan 8.270 nan 0.000 0.513 270 Y N -0.690 119.574 120.300 -0.061 0.000 2.468 270 Y HA 0.461 5.013 4.550 0.003 0.000 0.268 270 Y C 0.632 176.499 175.900 -0.056 0.000 1.177 270 Y CA -0.754 57.346 58.100 0.000 0.000 1.265 270 Y CB 0.129 38.642 38.460 0.088 0.000 1.103 270 Y HN 0.004 nan 8.280 nan 0.000 0.522 271 A N -0.521 122.307 122.820 0.013 0.000 2.533 271 A HA 0.714 5.036 4.320 0.004 0.000 0.293 271 A C -0.581 176.944 177.584 -0.097 0.000 1.228 271 A CA -0.675 51.293 52.037 -0.115 0.000 0.689 271 A CB 0.962 19.811 19.000 -0.253 0.000 1.303 271 A HN 0.002 nan 8.150 nan 0.000 0.444 272 Q N 0.155 119.873 119.800 -0.136 0.000 2.211 272 Q HA 0.458 4.800 4.340 0.004 0.000 0.301 272 Q C 0.831 176.822 176.000 -0.015 0.000 0.884 272 Q CA 0.763 56.527 55.803 -0.064 0.000 1.115 272 Q CB 0.715 29.415 28.738 -0.065 0.000 1.217 272 Q HN 1.824 nan 8.270 nan 0.000 0.451 273 G N 0.270 109.092 108.800 0.036 0.000 2.596 273 G HA2 -0.403 3.559 3.960 0.004 0.000 0.304 273 G HA3 -0.403 3.559 3.960 0.004 0.000 0.304 273 G C 0.985 175.972 174.900 0.145 0.000 1.189 273 G CA 0.248 45.392 45.100 0.075 0.000 0.986 273 G HN 0.457 nan 8.290 nan 0.000 0.548 274 c N 1.702 120.348 118.600 0.077 0.000 2.576 274 c HA 0.318 4.891 4.570 0.004 0.000 0.267 274 c C 1.823 175.952 174.090 0.065 0.000 1.364 274 c CA 1.013 57.392 56.329 0.082 0.000 1.723 274 c CB -1.259 41.273 42.510 0.037 0.000 1.778 274 c HN 0.572 nan 8.230 nan 0.000 0.572 275 E N 0.584 120.808 120.200 0.040 0.000 2.437 275 E HA 0.384 4.737 4.350 0.004 0.000 0.195 275 E C 1.090 177.666 176.600 -0.039 0.000 1.029 275 E CA 0.234 56.635 56.400 0.003 0.000 0.948 275 E CB 0.138 29.832 29.700 -0.011 0.000 1.082 275 E HN 0.613 nan 8.360 nan 0.000 0.456 276 G N -0.045 108.748 108.800 -0.012 0.000 2.610 276 G HA2 0.131 4.093 3.960 0.004 0.000 0.304 276 G HA3 0.131 4.093 3.960 0.004 0.000 0.304 276 G C -0.006 174.410 174.900 -0.807 0.000 1.309 276 G CA -0.767 44.214 45.100 -0.199 0.000 0.906 276 G HN 0.581 nan 8.290 nan 0.000 0.521 277 G N -2.515 105.594 108.800 -1.153 0.000 2.327 277 G HA2 0.627 4.589 3.960 0.004 0.000 0.291 277 G HA3 0.627 4.589 3.960 0.004 0.000 0.291 277 G C -1.771 172.418 174.900 -1.185 0.000 1.290 277 G CA -0.083 44.257 45.100 -1.266 0.000 0.857 277 G HN 1.436 nan 8.290 nan 0.000 0.520 278 F N 0.182 119.964 119.950 -0.280 0.000 2.562 278 F HA 0.513 5.042 4.527 0.004 0.000 0.319 278 F C -1.694 174.167 175.800 0.101 0.000 1.154 278 F CA -1.666 56.326 58.000 -0.013 0.000 0.931 278 F CB 2.901 41.895 39.000 -0.008 0.000 1.198 278 F HN 0.214 nan 8.300 nan 0.000 0.444 279 P HA -0.239 nan 4.420 nan 0.000 0.217 279 P C 1.655 179.028 177.300 0.120 0.000 1.148 279 P CA 1.350 64.550 63.100 0.167 0.000 0.828 279 P CB -0.011 31.771 31.700 0.138 0.000 0.783 280 Y N 0.315 120.626 120.300 0.018 0.000 2.151 280 Y HA -0.208 4.344 4.550 0.003 0.000 0.284 280 Y C 1.914 177.736 175.900 -0.131 0.000 1.166 280 Y CA 1.601 59.616 58.100 -0.142 0.000 1.163 280 Y CB -0.882 37.398 38.460 -0.301 0.000 0.974 280 Y HN -0.164 nan 8.280 nan 0.000 0.511 281 L N -0.730 120.592 121.223 0.166 0.000 2.395 281 L HA -0.131 4.211 4.340 0.004 0.000 0.218 281 L C 1.470 178.410 176.870 0.116 0.000 1.130 281 L CA 0.046 54.941 54.840 0.091 0.000 0.826 281 L CB -0.132 42.030 42.059 0.171 0.000 0.941 281 L HN 0.311 nan 8.230 nan 0.000 0.451 282 I N -0.734 119.895 120.570 0.098 0.000 3.341 282 I HA 0.078 4.250 4.170 0.004 0.000 0.243 282 I C 2.630 178.778 176.117 0.052 0.000 1.094 282 I CA 1.078 62.460 61.300 0.137 0.000 1.507 282 I CB -1.484 36.608 38.000 0.154 0.000 1.441 282 I HN -0.000 nan 8.210 nan 0.000 0.465 283 A N 1.030 123.841 122.820 -0.015 0.000 1.978 283 A HA -0.036 4.286 4.320 0.004 0.000 0.220 283 A C 2.183 179.674 177.584 -0.154 0.000 1.170 283 A CA 2.040 54.040 52.037 -0.061 0.000 0.636 283 A CB -1.183 17.785 19.000 -0.054 0.000 0.810 283 A HN 0.471 nan 8.150 nan 0.000 0.448 284 G N -0.883 107.704 108.800 -0.354 0.000 2.632 284 G HA2 -0.021 3.941 3.960 0.004 0.000 0.220 284 G HA3 -0.021 3.941 3.960 0.004 0.000 0.220 284 G C 1.521 175.774 174.900 -1.077 0.000 1.439 284 G CA 0.660 45.236 45.100 -0.874 0.000 0.934 284 G HN 0.420 nan 8.290 nan 0.000 0.536 285 K N -1.014 118.706 120.400 -1.134 0.000 2.026 285 K HA -0.118 4.204 4.320 0.004 0.000 0.208 285 K C 2.256 178.923 176.600 0.112 0.000 1.048 285 K CA 1.297 57.250 56.287 -0.556 0.000 0.929 285 K CB -0.401 31.893 32.500 -0.343 0.000 0.713 285 K HN 0.308 nan 8.250 nan 0.000 0.439 286 Y N 0.871 121.292 120.300 0.201 0.000 2.145 286 Y HA -0.210 4.342 4.550 0.003 0.000 0.286 286 Y C 2.015 178.014 175.900 0.165 0.000 1.145 286 Y CA 1.609 59.895 58.100 0.311 0.000 1.148 286 Y CB -0.498 38.073 38.460 0.185 0.000 0.981 286 Y HN 0.173 nan 8.280 nan 0.000 0.507 287 A N -0.126 122.745 122.820 0.085 0.000 1.940 287 A HA -0.290 4.032 4.320 0.004 0.000 0.219 287 A C 2.241 179.842 177.584 0.030 0.000 1.176 287 A CA 1.987 54.009 52.037 -0.024 0.000 0.631 287 A CB -0.895 18.103 19.000 -0.002 0.000 0.814 287 A HN 0.675 nan 8.150 nan 0.000 0.446 288 Q N -0.842 118.994 119.800 0.061 0.000 2.083 288 Q HA -0.185 4.157 4.340 0.004 0.000 0.198 288 Q C 1.137 177.217 176.000 0.133 0.000 0.969 288 Q CA 1.729 57.622 55.803 0.150 0.000 0.838 288 Q CB -0.041 28.804 28.738 0.179 0.000 0.900 288 Q HN 0.591 nan 8.270 nan 0.000 0.436 289 D N -1.026 119.392 120.400 0.029 0.000 2.162 289 D HA -0.029 4.613 4.640 0.004 0.000 0.205 289 D C 0.955 176.961 176.300 -0.491 0.000 0.964 289 D CA 1.019 54.885 54.000 -0.224 0.000 0.847 289 D CB 0.145 40.825 40.800 -0.200 0.000 0.988 289 D HN 0.272 nan 8.370 nan 0.000 0.480 290 F N -0.395 119.420 119.950 -0.225 0.000 2.740 290 F HA 0.376 4.905 4.527 0.003 0.000 0.304 290 F C 1.362 176.903 175.800 -0.432 0.000 1.098 290 F CA 0.395 58.179 58.000 -0.360 0.000 1.258 290 F CB 0.597 39.084 39.000 -0.854 0.000 1.061 290 F HN -0.028 nan 8.300 nan 0.000 0.598 291 G N 1.487 110.005 108.800 -0.470 0.000 2.814 291 G HA2 -0.162 3.800 3.960 0.004 0.000 0.677 291 G HA3 -0.162 3.800 3.960 0.004 0.000 0.677 291 G C -1.182 173.462 174.900 -0.427 0.000 1.429 291 G CA -0.837 43.730 45.100 -0.889 0.000 0.868 291 G HN 0.162 nan 8.290 nan 0.000 0.553 292 L N -0.238 120.818 121.223 -0.278 0.000 2.381 292 L HA 0.761 5.103 4.340 0.004 0.000 0.268 292 L C 0.899 177.807 176.870 0.063 0.000 0.997 292 L CA -1.324 53.495 54.840 -0.034 0.000 0.818 292 L CB 1.932 43.992 42.059 0.002 0.000 1.310 292 L HN 0.993 nan 8.230 nan 0.000 0.416 293 V N -1.404 118.565 119.914 0.092 0.000 3.096 293 V HA 0.523 4.645 4.120 0.004 0.000 0.319 293 V C 0.020 176.206 176.094 0.153 0.000 1.082 293 V CA -0.820 61.575 62.300 0.158 0.000 1.022 293 V CB 1.496 33.404 31.823 0.142 0.000 1.103 293 V HN 0.770 nan 8.190 nan 0.000 0.455 294 E N 0.378 120.694 120.200 0.193 0.000 2.374 294 E HA 0.095 4.448 4.350 0.004 0.000 0.260 294 E C 0.711 177.362 176.600 0.084 0.000 1.101 294 E CA 0.114 56.585 56.400 0.118 0.000 0.907 294 E CB 1.230 31.022 29.700 0.153 0.000 1.014 294 E HN 0.910 nan 8.360 nan 0.000 0.427 295 E N 2.267 122.490 120.200 0.038 0.000 2.114 295 E HA -0.272 4.080 4.350 0.004 0.000 0.199 295 E C 1.690 178.344 176.600 0.090 0.000 1.008 295 E CA 2.144 58.571 56.400 0.045 0.000 0.810 295 E CB -0.207 29.503 29.700 0.017 0.000 0.739 295 E HN 0.601 nan 8.360 nan 0.000 0.456 296 A N -0.127 122.741 122.820 0.080 0.000 2.019 296 A HA -0.176 4.147 4.320 0.004 0.000 0.219 296 A C 2.580 180.218 177.584 0.091 0.000 1.164 296 A CA 1.349 53.433 52.037 0.079 0.000 0.644 296 A CB -1.207 17.829 19.000 0.061 0.000 0.805 296 A HN 0.568 nan 8.150 nan 0.000 0.449 297 c N -2.435 116.232 118.600 0.111 0.000 2.435 297 c HA 0.147 4.719 4.570 0.004 0.000 0.279 297 c C 0.506 174.688 174.090 0.154 0.000 1.321 297 c CA 0.883 57.279 56.329 0.112 0.000 1.752 297 c CB -0.839 41.748 42.510 0.129 0.000 1.959 297 c HN 0.532 nan 8.230 nan 0.000 0.500 298 F N 1.701 121.666 119.950 0.026 0.000 3.159 298 F HA 0.437 4.966 4.527 0.004 0.000 0.394 298 F C -2.797 173.022 175.800 0.032 0.000 1.214 298 F CA -3.172 54.840 58.000 0.021 0.000 1.241 298 F CB 0.188 39.197 39.000 0.015 0.000 2.238 298 F HN -0.016 nan 8.300 nan 0.000 0.658 299 P HA 0.008 nan 4.420 nan 0.000 0.269 299 P C -0.861 176.569 177.300 0.217 0.000 1.209 299 P CA 0.257 63.483 63.100 0.210 0.000 0.776 299 P CB 0.405 32.194 31.700 0.149 0.000 0.876 300 Y N 1.988 122.312 120.300 0.041 0.000 2.442 300 Y HA 0.145 4.698 4.550 0.004 0.000 0.330 300 Y C 1.482 177.411 175.900 0.049 0.000 1.129 300 Y CA 0.911 59.021 58.100 0.016 0.000 1.365 300 Y CB 0.342 38.834 38.460 0.052 0.000 1.233 300 Y HN 0.430 nan 8.280 nan 0.000 0.529 301 T N 0.461 114.702 114.554 -0.523 0.000 2.975 301 T HA 0.234 4.586 4.350 0.004 0.000 0.257 301 T C 1.201 175.510 174.700 -0.652 0.000 1.003 301 T CA 0.196 62.041 62.100 -0.426 0.000 0.932 301 T CB -0.256 68.500 68.868 -0.188 0.000 1.087 301 T HN 1.241 nan 8.240 nan 0.000 0.512 302 G N 2.316 110.352 108.800 -1.274 0.000 2.323 302 G HA2 -0.159 3.803 3.960 0.004 0.000 0.292 302 G HA3 -0.159 3.803 3.960 0.004 0.000 0.292 302 G C 0.122 174.863 174.900 -0.265 0.000 1.040 302 G CA 0.644 45.325 45.100 -0.698 0.000 0.942 302 G HN 1.288 nan 8.290 nan 0.000 0.506 303 T N -3.570 110.851 114.554 -0.223 0.000 2.865 303 T HA 0.580 4.932 4.350 0.004 0.000 0.294 303 T C -0.476 174.180 174.700 -0.074 0.000 1.119 303 T CA -0.628 61.408 62.100 -0.106 0.000 1.007 303 T CB 2.168 70.987 68.868 -0.081 0.000 1.225 303 T HN -0.079 nan 8.240 nan 0.000 0.515 304 D N 2.664 123.041 120.400 -0.038 0.000 2.801 304 D HA 0.200 4.842 4.640 0.004 0.000 0.232 304 D C 0.719 177.016 176.300 -0.005 0.000 1.128 304 D CA 0.068 54.055 54.000 -0.022 0.000 1.003 304 D CB -0.094 40.699 40.800 -0.013 0.000 1.110 304 D HN 0.658 nan 8.370 nan 0.000 0.477 305 S N 0.461 116.166 115.700 0.008 0.000 2.614 305 S HA 0.438 4.910 4.470 0.004 0.000 0.265 305 S C -2.385 172.268 174.600 0.087 0.000 1.303 305 S CA -1.254 56.978 58.200 0.053 0.000 1.000 305 S CB 1.178 64.436 63.200 0.098 0.000 0.935 305 S HN -0.022 nan 8.310 nan 0.000 0.551 306 P HA 0.165 nan 4.420 nan 0.000 0.272 306 P C -0.439 176.948 177.300 0.146 0.000 1.230 306 P CA -0.746 62.396 63.100 0.070 0.000 0.788 306 P CB 0.223 31.940 31.700 0.029 0.000 0.949 307 c N 4.242 122.916 118.600 0.122 0.000 2.423 307 c HA 0.242 4.814 4.570 0.004 0.000 0.378 307 c C -0.116 174.000 174.090 0.044 0.000 1.068 307 c CA 0.052 56.495 56.329 0.189 0.000 1.371 307 c CB -2.639 39.940 42.510 0.116 0.000 1.856 307 c HN 0.326 nan 8.230 nan 0.000 0.523 308 K N 6.978 127.298 120.400 -0.134 0.000 2.513 308 K HA 0.679 5.001 4.320 0.004 0.000 0.251 308 K C -0.484 175.698 176.600 -0.696 0.000 0.939 308 K CA -0.388 55.724 56.287 -0.292 0.000 0.793 308 K CB 1.963 34.348 32.500 -0.193 0.000 1.241 308 K HN 0.810 nan 8.250 nan 0.000 0.431 309 M N -0.795 118.525 119.600 -0.465 0.000 3.331 309 M HA 0.471 4.953 4.480 0.004 0.000 0.281 309 M C -1.377 174.795 176.300 -0.214 0.000 1.338 309 M CA -1.128 53.877 55.300 -0.492 0.000 0.827 309 M CB 1.370 33.705 32.600 -0.442 0.000 1.674 309 M HN 0.197 nan 8.290 nan 0.000 0.477 310 K N 1.098 121.416 120.400 -0.136 0.000 2.286 310 K HA 0.208 4.530 4.320 0.004 0.000 0.256 310 K C -0.459 176.120 176.600 -0.034 0.000 0.999 310 K CA 0.012 56.262 56.287 -0.061 0.000 0.908 310 K CB 0.397 32.884 32.500 -0.022 0.000 0.981 310 K HN 0.498 nan 8.250 nan 0.000 0.500 311 E N 1.299 121.488 120.200 -0.017 0.000 2.266 311 E HA -0.006 4.346 4.350 0.004 0.000 0.277 311 E C -0.882 175.726 176.600 0.013 0.000 1.018 311 E CA -0.244 56.153 56.400 -0.006 0.000 0.840 311 E CB 0.738 30.434 29.700 -0.007 0.000 1.082 311 E HN 0.477 nan 8.360 nan 0.000 0.395 312 D N 0.704 121.115 120.400 0.017 0.000 2.772 312 D HA -0.170 4.473 4.640 0.004 0.000 0.233 312 D C -0.712 175.619 176.300 0.053 0.000 1.143 312 D CA 0.508 54.526 54.000 0.030 0.000 0.700 312 D CB -1.918 38.900 40.800 0.029 0.000 1.076 312 D HN 0.305 nan 8.370 nan 0.000 0.430 313 c N 0.815 119.448 118.600 0.054 0.000 2.585 313 c HA 0.302 4.875 4.570 0.004 0.000 0.406 313 c C 1.230 175.377 174.090 0.095 0.000 1.312 313 c CA -0.894 55.490 56.329 0.091 0.000 1.924 313 c CB -0.750 41.813 42.510 0.089 0.000 2.578 313 c HN 0.302 nan 8.230 nan 0.000 0.580 314 F N 4.013 123.955 119.950 -0.013 0.000 2.572 314 F HA 0.238 4.768 4.527 0.004 0.000 0.370 314 F C 0.919 176.657 175.800 -0.103 0.000 1.103 314 F CA 0.572 58.525 58.000 -0.079 0.000 1.286 314 F CB 0.389 39.304 39.000 -0.141 0.000 1.105 314 F HN 0.542 nan 8.300 nan 0.000 0.583 315 R N 5.637 125.666 120.500 -0.785 0.000 2.445 315 R HA 0.298 4.640 4.340 0.004 0.000 0.308 315 R C -1.679 174.138 176.300 -0.805 0.000 0.961 315 R CA -0.896 54.858 56.100 -0.576 0.000 0.862 315 R CB 1.410 31.393 30.300 -0.527 0.000 1.144 315 R HN 0.564 nan 8.270 nan 0.000 0.447 316 Y N 1.894 121.981 120.300 -0.354 0.000 2.323 316 Y HA 0.289 4.841 4.550 0.004 0.000 0.331 316 Y C -0.186 175.485 175.900 -0.382 0.000 1.092 316 Y CA -0.236 57.779 58.100 -0.141 0.000 1.150 316 Y CB 0.888 39.368 38.460 0.032 0.000 1.200 316 Y HN 0.426 nan 8.280 nan 0.000 0.472 317 Y N -0.191 120.169 120.300 0.100 0.000 2.587 317 Y HA 0.549 5.101 4.550 0.004 0.000 0.337 317 Y C 0.021 175.960 175.900 0.064 0.000 1.065 317 Y CA -1.013 57.107 58.100 0.032 0.000 1.126 317 Y CB 1.900 40.339 38.460 -0.035 0.000 1.279 317 Y HN 0.371 nan 8.280 nan 0.000 0.489 318 S N 0.191 116.012 115.700 0.202 0.000 2.451 318 S HA 0.160 4.632 4.470 0.004 0.000 0.301 318 S C 0.570 175.267 174.600 0.162 0.000 1.116 318 S CA -0.647 57.643 58.200 0.149 0.000 1.093 318 S CB 1.203 64.463 63.200 0.100 0.000 1.017 318 S HN 0.770 nan 8.310 nan 0.000 0.482 319 S N 1.441 117.216 115.700 0.125 0.000 2.496 319 S HA 0.142 4.614 4.470 0.004 0.000 0.224 319 S C 0.443 175.091 174.600 0.080 0.000 0.996 319 S CA 0.189 58.442 58.200 0.089 0.000 0.927 319 S CB 0.065 63.301 63.200 0.060 0.000 0.774 319 S HN 0.714 nan 8.310 nan 0.000 0.524 320 E N -0.322 119.946 120.200 0.113 0.000 2.380 320 E HA 0.426 4.778 4.350 0.004 0.000 0.281 320 E C -2.139 174.555 176.600 0.156 0.000 0.999 320 E CA -0.754 55.679 56.400 0.055 0.000 0.800 320 E CB 2.028 31.737 29.700 0.016 0.000 1.228 320 E HN 0.405 nan 8.360 nan 0.000 0.436 321 Y N 0.472 120.763 120.300 -0.015 0.000 2.558 321 Y HA 0.710 5.262 4.550 0.003 0.000 0.333 321 Y C -0.924 174.979 175.900 0.005 0.000 1.125 321 Y CA -0.957 57.082 58.100 -0.103 0.000 1.039 321 Y CB 1.207 39.501 38.460 -0.278 0.000 1.331 321 Y HN 0.517 nan 8.280 nan 0.000 0.456 322 H N -0.354 118.738 119.070 0.038 0.000 3.068 322 H HA 0.346 4.904 4.556 0.003 0.000 0.342 322 H C -2.026 173.417 175.328 0.191 0.000 1.284 322 H CA -1.182 54.943 56.048 0.128 0.000 1.181 322 H CB 0.951 30.758 29.762 0.074 0.000 1.898 322 H HN 0.780 nan 8.280 nan 0.000 0.540 323 Y N 0.932 121.479 120.300 0.412 0.000 2.511 323 Y HA 0.117 4.669 4.550 0.003 0.000 0.332 323 Y C 1.118 177.146 175.900 0.212 0.000 1.177 323 Y CA 0.037 58.288 58.100 0.251 0.000 1.422 323 Y CB 0.595 39.184 38.460 0.217 0.000 1.271 323 Y HN 0.336 nan 8.280 nan 0.000 0.550 324 V N 3.499 123.585 119.914 0.286 0.000 2.540 324 V HA 0.218 4.340 4.120 0.004 0.000 0.297 324 V C 1.073 177.227 176.094 0.100 0.000 1.024 324 V CA 1.407 63.835 62.300 0.214 0.000 1.105 324 V CB 0.100 32.003 31.823 0.134 0.000 0.938 324 V HN 1.116 nan 8.190 nan 0.000 0.482 325 G N 3.289 112.122 108.800 0.055 0.000 2.194 325 G HA2 0.050 4.012 3.960 0.004 0.000 0.236 325 G HA3 0.050 4.012 3.960 0.004 0.000 0.236 325 G C 1.044 175.786 174.900 -0.263 0.000 0.987 325 G CA 0.378 45.397 45.100 -0.134 0.000 0.635 325 G HN 2.127 nan 8.290 nan 0.000 0.520 326 G N -1.411 107.361 108.800 -0.046 0.000 2.284 326 G HA2 0.267 4.229 3.960 0.004 0.000 0.216 326 G HA3 0.267 4.229 3.960 0.004 0.000 0.216 326 G C 0.362 175.434 174.900 0.286 0.000 1.009 326 G CA 0.742 45.889 45.100 0.077 0.000 0.625 326 G HN 2.244 nan 8.290 nan 0.000 0.501 327 F N -2.629 117.445 119.950 0.207 0.000 2.770 327 F HA 0.661 5.190 4.527 0.004 0.000 0.313 327 F C -0.534 175.277 175.800 0.018 0.000 1.154 327 F CA -2.460 55.651 58.000 0.186 0.000 0.923 327 F CB 0.363 39.415 39.000 0.087 0.000 1.301 327 F HN 0.208 nan 8.300 nan 0.000 0.449 328 Y N 2.117 122.339 120.300 -0.131 0.000 2.650 328 Y HA 0.410 4.962 4.550 0.003 0.000 0.331 328 Y C 1.028 176.863 175.900 -0.109 0.000 1.165 328 Y CA 1.544 59.331 58.100 -0.521 0.000 1.473 328 Y CB 0.580 38.614 38.460 -0.710 0.000 1.224 328 Y HN 1.206 nan 8.280 nan 0.000 0.533 329 G N 3.201 111.576 108.800 -0.708 0.000 2.255 329 G HA2 -0.233 3.730 3.960 0.004 0.000 0.196 329 G HA3 -0.233 3.730 3.960 0.004 0.000 0.196 329 G C 1.009 175.701 174.900 -0.347 0.000 0.998 329 G CA 0.021 44.842 45.100 -0.465 0.000 0.656 329 G HN 1.239 nan 8.290 nan 0.000 0.490 330 G N -0.383 108.112 108.800 -0.507 0.000 3.042 330 G HA2 0.323 4.285 3.960 0.004 0.000 0.212 330 G HA3 0.323 4.285 3.960 0.004 0.000 0.212 330 G C 0.909 175.639 174.900 -0.283 0.000 1.166 330 G CA 0.853 45.632 45.100 -0.535 0.000 0.767 330 G HN 0.911 nan 8.290 nan 0.000 0.546 331 C N 1.865 121.036 119.300 -0.214 0.000 2.676 331 C HA 0.573 5.035 4.460 0.004 0.000 0.416 331 C C 0.313 175.257 174.990 -0.076 0.000 1.299 331 C CA -0.361 58.597 59.018 -0.100 0.000 2.048 331 C CB -0.363 27.342 27.740 -0.059 0.000 2.713 331 C HN 0.715 nan 8.230 nan 0.000 0.624 332 N N 1.546 120.224 118.700 -0.037 0.000 2.927 332 N HA 0.209 4.951 4.740 0.004 0.000 0.248 332 N C 0.090 175.598 175.510 -0.003 0.000 1.443 332 N CA -0.635 52.402 53.050 -0.023 0.000 0.870 332 N CB 0.492 38.962 38.487 -0.028 0.000 1.444 332 N HN 0.653 nan 8.380 nan 0.000 0.519 333 E N -0.084 120.116 120.200 0.001 0.000 2.051 333 E HA -0.216 4.136 4.350 0.004 0.000 0.192 333 E C 1.499 178.100 176.600 0.001 0.000 0.991 333 E CA 1.669 58.074 56.400 0.007 0.000 0.799 333 E CB -0.298 29.407 29.700 0.008 0.000 0.748 333 E HN 0.640 nan 8.360 nan 0.000 0.449 334 A N 1.311 124.128 122.820 -0.004 0.000 1.877 334 A HA -0.155 4.167 4.320 0.004 0.000 0.216 334 A C 2.288 179.866 177.584 -0.010 0.000 1.186 334 A CA 1.291 53.322 52.037 -0.010 0.000 0.620 334 A CB -0.718 18.277 19.000 -0.008 0.000 0.822 334 A HN 0.322 nan 8.150 nan 0.000 0.443 335 L N -1.283 119.942 121.223 0.003 0.000 2.083 335 L HA -0.198 4.144 4.340 0.004 0.000 0.209 335 L C 2.853 179.742 176.870 0.032 0.000 1.083 335 L CA 1.361 56.214 54.840 0.022 0.000 0.752 335 L CB -0.474 41.600 42.059 0.025 0.000 0.899 335 L HN 0.435 nan 8.230 nan 0.000 0.433 336 M N -0.477 119.139 119.600 0.027 0.000 2.086 336 M HA -0.213 4.269 4.480 0.004 0.000 0.261 336 M C 2.288 178.596 176.300 0.013 0.000 1.067 336 M CA 1.812 57.134 55.300 0.037 0.000 1.116 336 M CB -0.324 32.300 32.600 0.040 0.000 1.348 336 M HN 0.074 nan 8.290 nan 0.000 0.407 337 K N 0.565 120.955 120.400 -0.018 0.000 2.044 337 K HA -0.162 4.161 4.320 0.004 0.000 0.210 337 K C 1.867 178.369 176.600 -0.162 0.000 1.049 337 K CA 1.368 57.612 56.287 -0.071 0.000 0.927 337 K CB -0.471 31.984 32.500 -0.076 0.000 0.713 337 K HN 0.284 nan 8.250 nan 0.000 0.443 338 L N 0.680 121.811 121.223 -0.153 0.000 2.046 338 L HA -0.207 4.136 4.340 0.004 0.000 0.208 338 L C 2.634 179.378 176.870 -0.210 0.000 1.077 338 L CA 1.239 55.913 54.840 -0.277 0.000 0.747 338 L CB -0.331 41.676 42.059 -0.088 0.000 0.896 338 L HN 0.206 nan 8.230 nan 0.000 0.432 339 E N 0.509 120.716 120.200 0.012 0.000 2.110 339 E HA -0.247 4.105 4.350 0.004 0.000 0.193 339 E C 1.999 178.671 176.600 0.121 0.000 0.988 339 E CA 1.177 57.675 56.400 0.163 0.000 0.804 339 E CB -0.257 29.547 29.700 0.172 0.000 0.745 339 E HN 0.252 nan 8.360 nan 0.000 0.458 340 L N -0.297 120.960 121.223 0.056 0.000 1.994 340 L HA -0.110 4.232 4.340 0.004 0.000 0.208 340 L C 2.261 179.239 176.870 0.181 0.000 1.071 340 L CA 1.614 56.547 54.840 0.154 0.000 0.745 340 L CB -0.608 41.531 42.059 0.134 0.000 0.892 340 L HN 0.138 nan 8.230 nan 0.000 0.431 341 V N -0.783 118.976 119.914 -0.257 0.000 2.453 341 V HA -0.227 3.895 4.120 0.004 0.000 0.247 341 V C 2.511 178.465 176.094 -0.233 0.000 1.048 341 V CA 1.602 63.502 62.300 -0.665 0.000 1.049 341 V CB -0.936 30.260 31.823 -1.044 0.000 0.672 341 V HN 0.534 nan 8.190 nan 0.000 0.457 342 H N -0.803 118.149 119.070 -0.198 0.000 2.436 342 H HA 0.050 4.607 4.556 0.003 0.000 0.294 342 H C 1.875 176.923 175.328 -0.467 0.000 1.048 342 H CA 1.554 57.387 56.048 -0.358 0.000 1.353 342 H CB -0.006 29.466 29.762 -0.482 0.000 1.414 342 H HN 0.627 nan 8.280 nan 0.000 0.536 343 H N -1.638 117.540 119.070 0.180 0.000 3.440 343 H HA 0.410 4.969 4.556 0.005 0.000 0.259 343 H C 0.783 176.060 175.328 -0.085 0.000 1.120 343 H CA 0.241 56.327 56.048 0.063 0.000 1.191 343 H CB 1.801 31.606 29.762 0.072 0.000 1.537 343 H HN 0.460 nan 8.280 nan 0.000 0.547 344 G N 0.745 109.546 108.800 0.002 0.000 2.462 344 G HA2 -0.133 3.830 3.960 0.004 0.000 0.685 344 G HA3 -0.133 3.830 3.960 0.004 0.000 0.685 344 G C -2.827 171.964 174.900 -0.183 0.000 1.295 344 G CA -1.364 43.454 45.100 -0.470 0.000 0.941 344 G HN -0.091 nan 8.290 nan 0.000 0.554 345 P HA 0.325 nan 4.420 nan 0.000 0.265 345 P C 0.387 177.683 177.300 -0.007 0.000 1.187 345 P CA 0.453 63.538 63.100 -0.026 0.000 0.766 345 P CB 0.440 32.112 31.700 -0.046 0.000 0.820 346 M N 1.063 120.691 119.600 0.048 0.000 2.572 346 M HA 0.774 5.257 4.480 0.004 0.000 0.299 346 M C -1.114 175.219 176.300 0.056 0.000 1.205 346 M CA -1.327 53.995 55.300 0.037 0.000 0.876 346 M CB 2.545 35.173 32.600 0.047 0.000 1.728 346 M HN 0.224 nan 8.290 nan 0.000 0.458 347 A N 2.382 125.233 122.820 0.052 0.000 2.440 347 A HA 0.603 4.925 4.320 0.004 0.000 0.251 347 A C -0.024 177.628 177.584 0.112 0.000 1.089 347 A CA -0.270 51.814 52.037 0.078 0.000 0.779 347 A CB -0.040 19.005 19.000 0.075 0.000 1.022 347 A HN 1.217 nan 8.150 nan 0.000 0.492 348 V N -1.392 118.596 119.914 0.124 0.000 3.160 348 V HA 1.007 5.129 4.120 0.004 0.000 0.310 348 V C -0.106 176.094 176.094 0.177 0.000 1.181 348 V CA -0.385 62.006 62.300 0.151 0.000 1.047 348 V CB 1.328 33.223 31.823 0.121 0.000 1.068 348 V HN 1.901 nan 8.190 nan 0.000 0.441 349 A N 1.461 124.402 122.820 0.201 0.000 2.515 349 A HA 1.073 5.395 4.320 0.004 0.000 0.296 349 A C -1.075 176.663 177.584 0.256 0.000 1.094 349 A CA -0.475 51.678 52.037 0.193 0.000 0.718 349 A CB 1.923 20.994 19.000 0.118 0.000 1.307 349 A HN 2.212 nan 8.150 nan 0.000 0.408 350 F N -1.134 118.759 119.950 -0.095 0.000 2.745 350 F HA 0.817 5.347 4.527 0.005 0.000 0.316 350 F C -0.817 174.844 175.800 -0.232 0.000 1.155 350 F CA -1.093 56.821 58.000 -0.143 0.000 0.937 350 F CB 1.167 40.062 39.000 -0.176 0.000 1.361 350 F HN 0.523 nan 8.300 nan 0.000 0.472 351 E N 1.323 121.310 120.200 -0.356 0.000 2.115 351 E HA 0.497 4.849 4.350 0.004 0.000 0.282 351 E C -1.430 174.679 176.600 -0.817 0.000 0.987 351 E CA -0.530 55.494 56.400 -0.627 0.000 0.797 351 E CB 1.193 30.544 29.700 -0.582 0.000 1.086 351 E HN 0.661 nan 8.360 nan 0.000 0.397 352 V N 6.629 125.989 119.914 -0.924 0.000 2.427 352 V HA 0.134 4.256 4.120 0.004 0.000 0.268 352 V C -0.448 175.348 176.094 -0.496 0.000 1.046 352 V CA 0.029 61.918 62.300 -0.685 0.000 0.970 352 V CB -0.491 30.983 31.823 -0.581 0.000 1.001 352 V HN 0.609 nan 8.190 nan 0.000 0.476 353 Y N 1.936 122.198 120.300 -0.063 0.000 2.596 353 Y HA 0.338 4.890 4.550 0.003 0.000 0.326 353 Y C 1.467 177.441 175.900 0.122 0.000 1.167 353 Y CA -0.980 57.136 58.100 0.027 0.000 1.246 353 Y CB 0.660 39.133 38.460 0.023 0.000 1.347 353 Y HN 0.509 nan 8.280 nan 0.000 0.515 354 D N 0.354 120.938 120.400 0.306 0.000 2.144 354 D HA -0.173 4.469 4.640 0.004 0.000 0.199 354 D C 1.426 177.760 176.300 0.056 0.000 0.984 354 D CA 1.822 55.930 54.000 0.179 0.000 0.834 354 D CB -0.146 40.763 40.800 0.183 0.000 0.955 354 D HN 0.742 nan 8.370 nan 0.000 0.465 355 D N 0.435 120.928 120.400 0.156 0.000 2.218 355 D HA -0.204 4.438 4.640 0.004 0.000 0.204 355 D C 2.008 178.387 176.300 0.131 0.000 0.976 355 D CA 0.402 54.433 54.000 0.052 0.000 0.853 355 D CB -1.030 39.906 40.800 0.227 0.000 0.939 355 D HN 0.233 nan 8.370 nan 0.000 0.481 356 F N 1.126 121.146 119.950 0.116 0.000 2.186 356 F HA 0.009 4.538 4.527 0.003 0.000 0.299 356 F C 2.193 177.961 175.800 -0.053 0.000 1.090 356 F CA 0.837 58.778 58.000 -0.098 0.000 1.307 356 F CB -0.138 38.682 39.000 -0.299 0.000 1.019 356 F HN -0.125 nan 8.300 nan 0.000 0.489 357 L N -0.102 121.144 121.223 0.039 0.000 2.012 357 L HA -0.253 4.090 4.340 0.004 0.000 0.210 357 L C 1.297 178.164 176.870 -0.004 0.000 1.073 357 L CA 1.390 56.247 54.840 0.029 0.000 0.748 357 L CB -0.991 41.125 42.059 0.096 0.000 0.891 357 L HN 0.283 nan 8.230 nan 0.000 0.431 358 H N -1.866 117.237 119.070 0.056 0.000 2.638 358 H HA 0.128 4.686 4.556 0.003 0.000 0.232 358 H C -0.753 174.592 175.328 0.028 0.000 1.756 358 H CA -0.699 55.365 56.048 0.027 0.000 1.234 358 H CB -1.065 28.717 29.762 0.033 0.000 1.616 358 H HN 0.238 nan 8.280 nan 0.000 0.510 359 Y N 2.034 122.223 120.300 -0.185 0.000 2.308 359 Y HA 0.243 4.794 4.550 0.003 0.000 0.329 359 Y C 0.313 176.134 175.900 -0.131 0.000 1.111 359 Y CA -0.396 57.584 58.100 -0.200 0.000 1.179 359 Y CB 1.290 39.422 38.460 -0.547 0.000 1.201 359 Y HN 0.119 nan 8.280 nan 0.000 0.483 360 K N 4.363 124.294 120.400 -0.781 0.000 2.424 360 K HA 0.210 4.532 4.320 0.004 0.000 0.200 360 K C -0.733 175.415 176.600 -0.754 0.000 1.279 360 K CA 0.074 56.034 56.287 -0.545 0.000 0.918 360 K CB 0.803 33.148 32.500 -0.259 0.000 1.287 360 K HN 0.676 nan 8.250 nan 0.000 0.502 361 K N -0.633 119.188 120.400 -0.965 0.000 2.617 361 K HA 0.535 4.857 4.320 0.004 0.000 0.293 361 K C -0.343 176.071 176.600 -0.310 0.000 1.034 361 K CA -0.563 55.392 56.287 -0.554 0.000 0.884 361 K CB 1.581 33.950 32.500 -0.218 0.000 1.541 361 K HN 0.098 nan 8.250 nan 0.000 0.409 362 G N 0.293 109.099 108.800 0.009 0.000 2.627 362 G HA2 -0.095 3.868 3.960 0.004 0.000 0.214 362 G HA3 -0.095 3.868 3.960 0.004 0.000 0.214 362 G C -0.976 174.101 174.900 0.296 0.000 1.331 362 G CA -0.424 44.749 45.100 0.121 0.000 0.891 362 G HN 0.639 nan 8.290 nan 0.000 0.539 363 I N 1.078 121.786 120.570 0.229 0.000 2.307 363 I HA 0.278 4.450 4.170 0.004 0.000 0.287 363 I C 0.390 176.676 176.117 0.283 0.000 1.054 363 I CA -0.584 60.853 61.300 0.228 0.000 1.218 363 I CB 0.859 38.934 38.000 0.125 0.000 1.398 363 I HN 0.551 nan 8.210 nan 0.000 0.475 364 Y N 7.344 127.797 120.300 0.255 0.000 2.712 364 Y HA 0.031 4.583 4.550 0.003 0.000 0.333 364 Y C -0.048 176.008 175.900 0.260 0.000 1.225 364 Y CA 0.405 58.663 58.100 0.262 0.000 1.499 364 Y CB 0.214 38.778 38.460 0.174 0.000 1.288 364 Y HN 0.601 nan 8.280 nan 0.000 0.575 365 H N 3.722 122.372 119.070 -0.699 0.000 3.038 365 H HA 0.249 4.807 4.556 0.004 0.000 0.362 365 H C -1.792 173.109 175.328 -0.712 0.000 1.167 365 H CA -1.070 54.655 56.048 -0.539 0.000 1.197 365 H CB 0.586 30.235 29.762 -0.187 0.000 1.840 365 H HN 0.774 nan 8.280 nan 0.000 0.540 366 H N 4.100 122.562 119.070 -1.014 0.000 2.878 366 H HA 0.329 4.887 4.556 0.003 0.000 0.290 366 H C 0.065 175.041 175.328 -0.587 0.000 1.065 366 H CA 1.623 57.315 56.048 -0.594 0.000 1.477 366 H CB -0.181 29.441 29.762 -0.233 0.000 1.484 366 H HN 0.977 nan 8.280 nan 0.000 0.504 367 T N 0.000 114.153 114.554 -0.669 0.000 3.816 367 T HA 0.000 4.352 4.350 0.004 0.000 0.228 367 T CA 0.000 61.761 62.100 -0.565 0.000 1.349 367 T CB 0.000 68.255 68.868 -1.021 0.000 0.612 367 T HN 0.000 nan 8.240 nan 0.000 0.658