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 1k3b_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 TGLR 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 0.000 176.847 176.870 -0.039 0.000 1.165 207 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 207 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 208 P HA 0.470 nan 4.420 nan 0.000 0.272 208 P C 0.530 177.851 177.300 0.036 0.000 1.240 208 P CA -0.151 62.978 63.100 0.048 0.000 0.791 208 P CB 0.620 32.422 31.700 0.170 0.000 0.978 209 T N -3.529 111.053 114.554 0.047 0.000 3.081 209 T HA 0.172 4.523 4.350 0.001 0.000 0.255 209 T C 0.639 175.365 174.700 0.042 0.000 1.113 209 T CA 0.346 62.466 62.100 0.032 0.000 1.082 209 T CB -0.100 68.782 68.868 0.024 0.000 0.939 209 T HN 0.296 nan 8.240 nan 0.000 0.506 210 S N -0.218 115.522 115.700 0.067 0.000 2.541 210 S HA 0.603 5.074 4.470 0.001 0.000 0.271 210 S C -2.488 172.196 174.600 0.141 0.000 1.133 210 S CA -0.913 57.324 58.200 0.063 0.000 0.876 210 S CB 1.578 64.781 63.200 0.005 0.000 1.105 210 S HN 0.486 nan 8.310 nan 0.000 0.470 211 W N 3.225 124.443 121.300 -0.137 0.000 3.573 211 W HA 0.399 5.064 4.660 0.009 0.000 0.306 211 W C -2.384 174.022 176.519 -0.189 0.000 1.227 211 W CA -0.404 56.809 57.345 -0.221 0.000 1.212 211 W CB 1.845 31.140 29.460 -0.276 0.000 1.331 211 W HN 0.722 nan 8.180 nan 0.000 0.524 212 D N 3.563 123.503 120.400 -0.766 0.000 2.470 212 D HA 0.145 4.786 4.640 0.001 0.000 0.233 212 D C -0.042 175.992 176.300 -0.443 0.000 1.372 212 D CA -0.345 53.441 54.000 -0.357 0.000 0.994 212 D CB 0.469 41.133 40.800 -0.225 0.000 1.377 212 D HN 0.420 nan 8.370 nan 0.000 0.586 213 W N 2.530 123.789 121.300 -0.068 0.000 2.538 213 W HA 0.004 4.666 4.660 0.004 0.000 0.254 213 W C 1.974 178.550 176.519 0.095 0.000 1.249 213 W CA 0.103 57.492 57.345 0.074 0.000 1.253 213 W CB 0.314 29.903 29.460 0.215 0.000 1.130 213 W HN 0.264 nan 8.180 nan 0.000 0.618 214 R N -0.515 120.105 120.500 0.199 0.000 2.276 214 R HA 0.001 4.342 4.340 0.001 0.000 0.196 214 R C 0.419 176.728 176.300 0.015 0.000 0.961 214 R CA 0.495 56.663 56.100 0.114 0.000 1.024 214 R CB -0.163 30.175 30.300 0.064 0.000 0.940 214 R HN -0.113 nan 8.270 nan 0.000 0.480 215 N N 0.408 119.060 118.700 -0.080 0.000 2.722 215 N HA -0.001 4.740 4.740 0.001 0.000 0.242 215 N C -1.619 173.686 175.510 -0.341 0.000 1.398 215 N CA -0.267 52.683 53.050 -0.166 0.000 0.755 215 N CB 1.610 39.994 38.487 -0.172 0.000 1.268 215 N HN -0.069 nan 8.380 nan 0.000 0.522 216 V N 3.415 123.186 119.914 -0.238 0.000 2.240 216 V HA 0.439 4.560 4.120 0.001 0.000 0.265 216 V C -0.135 175.870 176.094 -0.149 0.000 1.073 216 V CA -0.121 61.932 62.300 -0.411 0.000 0.857 216 V CB -0.551 31.068 31.823 -0.339 0.000 1.114 216 V HN 0.718 nan 8.190 nan 0.000 0.469 217 H N 3.898 122.886 119.070 -0.137 0.000 2.819 217 H HA -0.178 4.374 4.556 -0.008 0.000 0.323 217 H C 1.437 176.739 175.328 -0.043 0.000 1.243 217 H CA 1.162 57.167 56.048 -0.072 0.000 1.163 217 H CB -1.381 28.358 29.762 -0.039 0.000 1.493 217 H HN 1.590 nan 8.280 nan 0.000 0.434 218 G N -0.696 108.089 108.800 -0.025 0.000 2.317 218 G HA2 -0.300 3.661 3.960 0.001 0.000 0.227 218 G HA3 -0.300 3.661 3.960 0.001 0.000 0.227 218 G C 0.436 175.306 174.900 -0.050 0.000 1.042 218 G CA 0.099 45.184 45.100 -0.025 0.000 0.623 218 G HN 0.470 nan 8.290 nan 0.000 0.509 219 I N 1.748 122.290 120.570 -0.046 0.000 2.428 219 I HA 0.358 4.529 4.170 0.001 0.000 0.289 219 I C 0.299 176.299 176.117 -0.195 0.000 1.019 219 I CA -0.681 60.525 61.300 -0.157 0.000 1.351 219 I CB 1.325 39.200 38.000 -0.208 0.000 1.412 219 I HN 0.266 nan 8.210 nan 0.000 0.513 220 N N 4.255 122.784 118.700 -0.285 0.000 2.430 220 N HA 0.376 5.116 4.740 0.001 0.000 0.292 220 N C -0.567 174.743 175.510 -0.334 0.000 1.051 220 N CA -0.222 52.731 53.050 -0.162 0.000 0.917 220 N CB 0.894 39.327 38.487 -0.090 0.000 1.164 220 N HN 0.392 nan 8.380 nan 0.000 0.484 221 F N 1.226 121.251 119.950 0.125 0.000 2.781 221 F HA 0.330 4.857 4.527 0.000 0.000 0.322 221 F C -0.252 175.571 175.800 0.038 0.000 1.108 221 F CA -0.304 57.756 58.000 0.099 0.000 1.179 221 F CB 0.691 39.794 39.000 0.171 0.000 1.072 221 F HN 0.168 nan 8.300 nan 0.000 0.545 222 V N 1.102 121.127 119.914 0.185 0.000 2.427 222 V HA 0.358 4.479 4.120 0.001 0.000 0.286 222 V C 0.443 176.569 176.094 0.053 0.000 1.034 222 V CA -1.122 61.243 62.300 0.109 0.000 0.893 222 V CB 1.382 33.280 31.823 0.125 0.000 0.982 222 V HN 0.259 nan 8.190 nan 0.000 0.452 223 S N 5.324 121.040 115.700 0.027 0.000 2.600 223 S HA 0.441 4.912 4.470 0.001 0.000 0.265 223 S C -2.344 172.265 174.600 0.015 0.000 1.325 223 S CA -0.922 57.282 58.200 0.007 0.000 1.002 223 S CB 0.119 63.309 63.200 -0.015 0.000 0.921 223 S HN 0.607 nan 8.310 nan 0.000 0.554 224 P HA 0.187 nan 4.420 nan 0.000 0.268 224 P C -0.749 176.566 177.300 0.025 0.000 1.208 224 P CA -0.499 62.611 63.100 0.016 0.000 0.777 224 P CB 0.239 31.946 31.700 0.012 0.000 0.875 225 V N 3.606 123.536 119.914 0.025 0.000 2.715 225 V HA 0.140 4.261 4.120 0.001 0.000 0.299 225 V C 0.991 177.100 176.094 0.026 0.000 1.054 225 V CA 0.430 62.746 62.300 0.026 0.000 1.077 225 V CB 0.074 31.907 31.823 0.018 0.000 0.972 225 V HN 0.513 nan 8.190 nan 0.000 0.484 226 R N 2.598 123.115 120.500 0.028 0.000 2.930 226 R HA 0.489 4.830 4.340 0.001 0.000 0.257 226 R C -0.810 175.424 176.300 -0.111 0.000 1.107 226 R CA -1.043 55.074 56.100 0.028 0.000 0.999 226 R CB 1.292 31.705 30.300 0.189 0.000 1.209 226 R HN 0.613 nan 8.270 nan 0.000 0.486 227 N N 1.495 120.104 118.700 -0.152 0.000 2.407 227 N HA 0.034 4.775 4.740 0.001 0.000 0.277 227 N C 0.094 175.313 175.510 -0.484 0.000 0.995 227 N CA -0.231 52.665 53.050 -0.256 0.000 0.903 227 N CB 1.823 40.254 38.487 -0.092 0.000 1.218 227 N HN 0.635 nan 8.380 nan 0.000 0.487 228 Q N 3.390 122.720 119.800 -0.783 0.000 2.472 228 Q HA 0.212 4.553 4.340 0.001 0.000 0.208 228 Q C 0.709 176.661 176.000 -0.081 0.000 0.958 228 Q CA 0.618 55.908 55.803 -0.856 0.000 0.932 228 Q CB 0.007 28.204 28.738 -0.901 0.000 1.007 228 Q HN 0.641 nan 8.270 nan 0.000 0.508 229 A N 1.512 124.296 122.820 -0.061 0.000 5.953 229 A HA -0.284 4.037 4.320 0.001 0.000 0.267 229 A C 1.023 178.609 177.584 0.004 0.000 2.116 229 A CA 1.241 53.293 52.037 0.025 0.000 0.711 229 A CB -2.037 17.032 19.000 0.114 0.000 1.100 229 A HN 1.010 nan 8.150 nan 0.000 0.364 230 S N -1.071 114.638 115.700 0.015 0.000 2.710 230 S HA 0.361 4.832 4.470 0.001 0.000 0.224 230 S C 0.565 175.173 174.600 0.013 0.000 0.948 230 S CA 0.756 58.958 58.200 0.004 0.000 0.949 230 S CB -1.146 62.054 63.200 -0.001 0.000 0.778 230 S HN 2.050 nan 8.310 nan 0.000 0.498 231 c N 2.119 120.744 118.600 0.041 0.000 2.350 231 c HA 0.777 5.348 4.570 0.001 0.000 0.348 231 c C 1.355 175.482 174.090 0.061 0.000 1.260 231 c CA -0.499 55.866 56.329 0.059 0.000 1.966 231 c CB -0.201 42.371 42.510 0.103 0.000 2.380 231 c HN 0.580 nan 8.230 nan 0.000 0.535 232 G N 4.090 112.925 108.800 0.058 0.000 3.197 232 G HA2 0.204 4.165 3.960 0.001 0.000 0.257 232 G HA3 0.204 4.165 3.960 0.001 0.000 0.257 232 G C 0.820 175.804 174.900 0.141 0.000 0.835 232 G CA 0.278 45.415 45.100 0.062 0.000 2.001 232 G HN 0.882 nan 8.290 nan 0.000 0.625 233 S N -0.095 115.660 115.700 0.091 0.000 2.556 233 S HA -0.063 4.408 4.470 0.001 0.000 0.216 233 S C 2.555 177.108 174.600 -0.078 0.000 0.970 233 S CA 0.376 58.591 58.200 0.025 0.000 0.912 233 S CB -0.510 62.836 63.200 0.242 0.000 0.790 233 S HN 0.812 nan 8.310 nan 0.000 0.504 234 C N 1.717 121.006 119.300 -0.018 0.000 2.363 234 C HA -0.218 4.242 4.460 0.001 0.000 0.274 234 C C 2.433 177.410 174.990 -0.022 0.000 1.183 234 C CA 1.320 60.326 59.018 -0.021 0.000 1.771 234 C CB -2.330 25.393 27.740 -0.028 0.000 2.059 234 C HN 0.809 nan 8.230 nan 0.000 0.455 235 Y N 2.511 122.776 120.300 -0.058 0.000 2.193 235 Y HA -0.098 4.453 4.550 0.001 0.000 0.285 235 Y C 2.670 178.546 175.900 -0.039 0.000 1.166 235 Y CA 1.625 59.674 58.100 -0.086 0.000 1.181 235 Y CB -1.520 36.820 38.460 -0.201 0.000 0.976 235 Y HN 0.381 nan 8.280 nan 0.000 0.520 236 S N -0.162 114.965 115.700 -0.955 0.000 2.371 236 S HA -0.114 4.357 4.470 0.001 0.000 0.224 236 S C 1.751 176.120 174.600 -0.386 0.000 1.029 236 S CA 1.039 58.836 58.200 -0.672 0.000 0.978 236 S CB -0.721 61.981 63.200 -0.828 0.000 0.833 236 S HN 0.438 nan 8.310 nan 0.000 0.466 237 F N 2.045 121.779 119.950 -0.360 0.000 2.134 237 F HA 0.064 4.591 4.527 0.000 0.000 0.299 237 F C 2.646 178.349 175.800 -0.162 0.000 1.097 237 F CA 1.009 58.856 58.000 -0.256 0.000 1.264 237 F CB -0.882 37.968 39.000 -0.251 0.000 1.001 237 F HN 0.281 nan 8.300 nan 0.000 0.479 238 A N -0.698 122.150 122.820 0.047 0.000 1.902 238 A HA -0.182 4.139 4.320 0.001 0.000 0.217 238 A C 2.394 179.974 177.584 -0.007 0.000 1.181 238 A CA 2.125 54.183 52.037 0.035 0.000 0.623 238 A CB -1.146 17.887 19.000 0.056 0.000 0.818 238 A HN 0.319 nan 8.150 nan 0.000 0.443 239 S N -0.357 115.321 115.700 -0.036 0.000 2.353 239 S HA -0.172 4.298 4.470 0.001 0.000 0.222 239 S C 2.075 176.624 174.600 -0.084 0.000 1.035 239 S CA 1.819 59.991 58.200 -0.047 0.000 1.025 239 S CB -0.352 62.823 63.200 -0.042 0.000 0.902 239 S HN 0.488 nan 8.310 nan 0.000 0.440 240 M N 1.075 120.589 119.600 -0.143 0.000 2.117 240 M HA -0.015 4.465 4.480 0.001 0.000 0.262 240 M C 2.493 178.718 176.300 -0.125 0.000 1.065 240 M CA 1.499 56.699 55.300 -0.167 0.000 1.114 240 M CB -2.195 30.244 32.600 -0.270 0.000 1.361 240 M HN 0.435 nan 8.290 nan 0.000 0.408 241 G N 0.172 108.918 108.800 -0.089 0.000 2.440 241 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 241 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 241 G C 1.682 176.551 174.900 -0.052 0.000 1.154 241 G CA 1.200 46.271 45.100 -0.049 0.000 0.767 241 G HN 0.472 nan 8.290 nan 0.000 0.552 242 M N 0.037 119.608 119.600 -0.048 0.000 2.067 242 M HA 0.033 4.514 4.480 0.001 0.000 0.260 242 M C 2.451 178.703 176.300 -0.081 0.000 1.069 242 M CA 1.475 56.741 55.300 -0.057 0.000 1.117 242 M CB -0.242 32.334 32.600 -0.039 0.000 1.334 242 M HN 0.184 nan 8.290 nan 0.000 0.407 243 L N -0.137 121.036 121.223 -0.082 0.000 2.083 243 L HA -0.197 4.144 4.340 0.001 0.000 0.209 243 L C 2.242 179.041 176.870 -0.118 0.000 1.083 243 L CA 1.488 56.273 54.840 -0.092 0.000 0.752 243 L CB -0.942 41.061 42.059 -0.092 0.000 0.899 243 L HN 0.432 nan 8.230 nan 0.000 0.433 244 E N 0.329 120.455 120.200 -0.123 0.000 2.072 244 E HA -0.172 4.179 4.350 0.001 0.000 0.191 244 E C 2.354 178.905 176.600 -0.082 0.000 0.985 244 E CA 1.134 57.461 56.400 -0.123 0.000 0.801 244 E CB -0.146 29.488 29.700 -0.109 0.000 0.750 244 E HN 0.486 nan 8.360 nan 0.000 0.452 245 A N 1.353 124.125 122.820 -0.079 0.000 1.898 245 A HA -0.152 4.169 4.320 0.001 0.000 0.216 245 A C 2.050 179.550 177.584 -0.140 0.000 1.181 245 A CA 1.162 53.151 52.037 -0.080 0.000 0.620 245 A CB -0.326 18.606 19.000 -0.113 0.000 0.819 245 A HN 0.048 nan 8.150 nan 0.000 0.442 246 R N -0.637 119.764 120.500 -0.165 0.000 2.120 246 R HA -0.011 4.330 4.340 0.001 0.000 0.234 246 R C 1.877 178.124 176.300 -0.088 0.000 1.123 246 R CA 1.421 57.421 56.100 -0.167 0.000 0.975 246 R CB -0.422 29.806 30.300 -0.121 0.000 0.866 246 R HN 0.571 nan 8.270 nan 0.000 0.446 247 I N 0.235 120.770 120.570 -0.058 0.000 2.315 247 I HA -0.245 3.926 4.170 0.001 0.000 0.248 247 I C 2.380 178.510 176.117 0.023 0.000 1.117 247 I CA 1.173 62.463 61.300 -0.016 0.000 1.404 247 I CB -0.141 37.825 38.000 -0.058 0.000 1.071 247 I HN 0.131 nan 8.210 nan 0.000 0.419 248 R N 0.754 121.276 120.500 0.037 0.000 2.070 248 R HA -0.142 4.199 4.340 0.001 0.000 0.233 248 R C 2.343 178.795 176.300 0.254 0.000 1.137 248 R CA 1.585 57.780 56.100 0.158 0.000 0.945 248 R CB -0.484 29.938 30.300 0.203 0.000 0.845 248 R HN 0.288 nan 8.270 nan 0.000 0.430 249 I N 1.113 121.718 120.570 0.059 0.000 2.151 249 I HA -0.332 3.839 4.170 0.001 0.000 0.243 249 I C 2.388 178.483 176.117 -0.037 0.000 1.080 249 I CA 1.441 62.609 61.300 -0.220 0.000 1.339 249 I CB -0.397 37.292 38.000 -0.520 0.000 1.039 249 I HN 0.163 nan 8.210 nan 0.000 0.409 250 L N 0.252 121.466 121.223 -0.015 0.000 2.081 250 L HA -0.217 4.124 4.340 0.001 0.000 0.212 250 L C 2.387 179.299 176.870 0.070 0.000 1.080 250 L CA 2.064 56.923 54.840 0.031 0.000 0.754 250 L CB -0.766 41.314 42.059 0.035 0.000 0.893 250 L HN 0.491 nan 8.230 nan 0.000 0.433 251 T N -5.072 109.538 114.554 0.094 0.000 3.092 251 T HA 0.104 4.455 4.350 0.001 0.000 0.258 251 T C 0.786 175.571 174.700 0.142 0.000 1.031 251 T CA 0.013 62.175 62.100 0.103 0.000 0.925 251 T CB -0.144 68.778 68.868 0.089 0.000 1.036 251 T HN 0.287 nan 8.240 nan 0.000 0.544 252 N N 2.774 121.604 118.700 0.217 0.000 2.714 252 N HA -0.236 4.505 4.740 0.001 0.000 0.253 252 N C -0.144 175.520 175.510 0.255 0.000 1.024 252 N CA 0.898 54.151 53.050 0.338 0.000 0.726 252 N CB -2.047 36.581 38.487 0.234 0.000 0.908 252 N HN 0.543 nan 8.380 nan 0.000 0.542 253 N N -2.109 116.737 118.700 0.244 0.000 2.778 253 N HA -0.222 4.518 4.740 0.001 0.000 0.249 253 N C 0.783 176.326 175.510 0.055 0.000 1.069 253 N CA 1.192 54.296 53.050 0.090 0.000 0.831 253 N CB -1.496 36.959 38.487 -0.054 0.000 1.142 253 N HN 0.529 nan 8.380 nan 0.000 0.573 254 S N -0.522 115.222 115.700 0.074 0.000 2.406 254 S HA 0.006 4.477 4.470 0.001 0.000 0.228 254 S C 0.566 175.189 174.600 0.038 0.000 1.020 254 S CA 0.998 59.228 58.200 0.050 0.000 0.965 254 S CB 0.237 63.471 63.200 0.056 0.000 0.798 254 S HN 0.411 nan 8.310 nan 0.000 0.488 255 Q N 0.550 120.379 119.800 0.047 0.000 2.330 255 Q HA 0.370 4.710 4.340 0.001 0.000 0.269 255 Q C -0.852 175.162 176.000 0.023 0.000 1.022 255 Q CA -0.328 55.497 55.803 0.037 0.000 0.796 255 Q CB 1.978 30.750 28.738 0.056 0.000 1.271 255 Q HN 0.326 nan 8.270 nan 0.000 0.450 256 T N -1.716 112.841 114.554 0.005 0.000 3.624 256 T HA 0.312 4.662 4.350 0.001 0.000 0.244 256 T C -2.226 172.454 174.700 -0.034 0.000 1.063 256 T CA -1.304 60.788 62.100 -0.012 0.000 1.252 256 T CB -0.083 68.779 68.868 -0.009 0.000 1.021 256 T HN 0.321 nan 8.240 nan 0.000 0.590 257 P HA 0.310 nan 4.420 nan 0.000 0.269 257 P C -0.569 176.662 177.300 -0.115 0.000 1.209 257 P CA -0.464 62.581 63.100 -0.091 0.000 0.776 257 P CB 0.891 32.469 31.700 -0.204 0.000 0.876 258 I N 3.393 123.917 120.570 -0.076 0.000 2.328 258 I HA 0.267 4.438 4.170 0.001 0.000 0.287 258 I C 0.879 176.941 176.117 -0.092 0.000 1.012 258 I CA -0.875 60.376 61.300 -0.081 0.000 1.195 258 I CB 0.456 38.429 38.000 -0.045 0.000 1.350 258 I HN 0.295 nan 8.210 nan 0.000 0.464 259 L N 3.681 124.818 121.223 -0.143 0.000 2.475 259 L HA 0.264 4.605 4.340 0.001 0.000 0.253 259 L C 0.936 177.722 176.870 -0.140 0.000 1.198 259 L CA -0.231 54.531 54.840 -0.130 0.000 0.814 259 L CB 0.667 42.625 42.059 -0.169 0.000 1.134 259 L HN 0.567 nan 8.230 nan 0.000 0.478 260 S N 0.599 116.235 115.700 -0.107 0.000 2.410 260 S HA 0.341 4.812 4.470 0.001 0.000 0.304 260 S C -1.863 172.586 174.600 -0.252 0.000 1.095 260 S CA -1.489 56.629 58.200 -0.137 0.000 1.089 260 S CB 1.075 64.264 63.200 -0.020 0.000 0.968 260 S HN 0.301 nan 8.310 nan 0.000 0.480 261 P HA -0.024 nan 4.420 nan 0.000 0.220 261 P C 1.391 178.493 177.300 -0.331 0.000 1.152 261 P CA 0.454 63.226 63.100 -0.546 0.000 0.812 261 P CB 0.216 31.206 31.700 -1.185 0.000 0.792 262 Q N 0.550 120.215 119.800 -0.226 0.000 2.084 262 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 262 Q C 2.254 177.791 176.000 -0.773 0.000 0.978 262 Q CA 1.575 57.157 55.803 -0.368 0.000 0.844 262 Q CB -1.027 27.472 28.738 -0.399 0.000 0.898 262 Q HN 0.111 nan 8.270 nan 0.000 0.426 263 E N -0.534 119.191 120.200 -0.793 0.000 2.118 263 E HA -0.149 4.202 4.350 0.001 0.000 0.195 263 E C 1.844 178.269 176.600 -0.292 0.000 0.992 263 E CA 1.438 57.487 56.400 -0.585 0.000 0.804 263 E CB -0.041 29.616 29.700 -0.071 0.000 0.741 263 E HN 0.306 nan 8.360 nan 0.000 0.458 264 V N 0.580 120.341 119.914 -0.255 0.000 2.307 264 V HA -0.227 3.894 4.120 0.001 0.000 0.245 264 V C 2.691 178.641 176.094 -0.242 0.000 1.045 264 V CA 1.451 63.587 62.300 -0.272 0.000 1.024 264 V CB -0.392 31.288 31.823 -0.237 0.000 0.651 264 V HN 0.123 nan 8.190 nan 0.000 0.449 265 V N -0.247 119.540 119.914 -0.212 0.000 2.407 265 V HA -0.221 3.900 4.120 0.001 0.000 0.248 265 V C 2.430 178.452 176.094 -0.119 0.000 1.055 265 V CA 2.419 64.653 62.300 -0.109 0.000 1.049 265 V CB -0.449 31.330 31.823 -0.074 0.000 0.662 265 V HN 0.553 nan 8.190 nan 0.000 0.455 266 S N -1.934 113.649 115.700 -0.195 0.000 2.456 266 S HA -0.065 4.406 4.470 0.001 0.000 0.224 266 S C 1.702 176.273 174.600 -0.049 0.000 1.035 266 S CA 1.148 59.291 58.200 -0.095 0.000 0.940 266 S CB 0.019 63.197 63.200 -0.037 0.000 0.799 266 S HN 0.677 nan 8.310 nan 0.000 0.508 267 c N 0.395 118.941 118.600 -0.089 0.000 3.097 267 c HA 0.371 4.942 4.570 0.001 0.000 0.335 267 c C 1.327 175.298 174.090 -0.199 0.000 1.283 267 c CA -0.894 55.391 56.329 -0.073 0.000 1.778 267 c CB -0.586 41.941 42.510 0.029 0.000 2.365 267 c HN 0.430 nan 8.230 nan 0.000 0.627 268 S N 1.384 116.863 115.700 -0.369 0.000 2.455 268 S HA 0.101 4.572 4.470 0.001 0.000 0.278 268 S C 0.776 175.161 174.600 -0.358 0.000 1.216 268 S CA 0.018 57.818 58.200 -0.667 0.000 1.055 268 S CB 0.293 62.800 63.200 -1.155 0.000 0.939 268 S HN 0.558 nan 8.310 nan 0.000 0.494 269 Q N 3.493 123.103 119.800 -0.317 0.000 2.403 269 Q HA 0.040 4.381 4.340 0.001 0.000 0.203 269 Q C 0.023 176.080 176.000 0.095 0.000 0.932 269 Q CA 0.450 56.187 55.803 -0.110 0.000 0.945 269 Q CB 0.141 28.831 28.738 -0.080 0.000 1.045 269 Q HN 0.842 nan 8.270 nan 0.000 0.511 270 Y N -0.693 119.570 120.300 -0.061 0.000 2.490 270 Y HA 0.353 4.904 4.550 0.001 0.000 0.281 270 Y C 0.739 176.611 175.900 -0.046 0.000 1.174 270 Y CA -0.589 57.514 58.100 0.005 0.000 1.295 270 Y CB 0.158 38.667 38.460 0.082 0.000 1.062 270 Y HN -0.012 nan 8.280 nan 0.000 0.522 271 A N -0.591 122.248 122.820 0.033 0.000 2.567 271 A HA 0.700 5.020 4.320 0.001 0.000 0.289 271 A C -0.639 176.897 177.584 -0.081 0.000 1.177 271 A CA -0.720 51.263 52.037 -0.090 0.000 0.694 271 A CB 0.962 19.873 19.000 -0.149 0.000 1.292 271 A HN 0.001 nan 8.150 nan 0.000 0.425 272 Q N 0.535 120.257 119.800 -0.131 0.000 2.302 272 Q HA 0.462 4.803 4.340 0.001 0.000 0.332 272 Q C 0.907 176.903 176.000 -0.007 0.000 0.913 272 Q CA 0.683 56.450 55.803 -0.059 0.000 1.098 272 Q CB 0.533 29.236 28.738 -0.058 0.000 1.236 272 Q HN 1.766 nan 8.270 nan 0.000 0.436 273 G N 0.237 109.064 108.800 0.045 0.000 2.651 273 G HA2 -0.409 3.552 3.960 0.001 0.000 0.315 273 G HA3 -0.409 3.552 3.960 0.001 0.000 0.315 273 G C 1.008 175.996 174.900 0.147 0.000 1.258 273 G CA 0.327 45.476 45.100 0.082 0.000 1.002 273 G HN 0.499 nan 8.290 nan 0.000 0.551 274 c N 1.009 119.658 118.600 0.081 0.000 2.539 274 c HA 0.343 4.914 4.570 0.001 0.000 0.271 274 c C 1.871 176.002 174.090 0.069 0.000 1.412 274 c CA 1.069 57.450 56.329 0.087 0.000 1.729 274 c CB -1.126 41.409 42.510 0.042 0.000 1.739 274 c HN 0.579 nan 8.230 nan 0.000 0.570 275 E N 0.695 120.921 120.200 0.043 0.000 2.394 275 E HA 0.412 4.763 4.350 0.001 0.000 0.191 275 E C 1.005 177.582 176.600 -0.038 0.000 1.044 275 E CA 0.508 56.910 56.400 0.004 0.000 0.939 275 E CB -0.191 29.504 29.700 -0.009 0.000 1.089 275 E HN 0.553 nan 8.360 nan 0.000 0.456 276 G N -1.340 107.450 108.800 -0.016 0.000 2.655 276 G HA2 0.292 4.253 3.960 0.001 0.000 0.680 276 G HA3 0.292 4.253 3.960 0.001 0.000 0.680 276 G C 0.116 174.487 174.900 -0.883 0.000 1.302 276 G CA -0.579 44.376 45.100 -0.241 0.000 0.872 276 G HN 0.660 nan 8.290 nan 0.000 0.540 277 G N -2.028 105.908 108.800 -1.440 0.000 2.340 277 G HA2 0.705 4.665 3.960 0.001 0.000 0.299 277 G HA3 0.705 4.665 3.960 0.001 0.000 0.299 277 G C -1.818 172.252 174.900 -1.385 0.000 1.291 277 G CA -0.267 43.902 45.100 -1.552 0.000 0.841 277 G HN 1.303 nan 8.290 nan 0.000 0.500 278 F N -0.103 119.675 119.950 -0.286 0.000 2.547 278 F HA 0.516 5.044 4.527 0.001 0.000 0.316 278 F C -1.696 174.174 175.800 0.116 0.000 1.121 278 F CA -1.803 56.193 58.000 -0.007 0.000 0.911 278 F CB 2.779 41.777 39.000 -0.003 0.000 1.179 278 F HN 0.207 nan 8.300 nan 0.000 0.443 279 P HA -0.251 nan 4.420 nan 0.000 0.216 279 P C 1.643 179.013 177.300 0.117 0.000 1.150 279 P CA 1.477 64.679 63.100 0.170 0.000 0.843 279 P CB -0.016 31.772 31.700 0.148 0.000 0.787 280 Y N 0.158 120.464 120.300 0.010 0.000 2.165 280 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 280 Y C 1.919 177.731 175.900 -0.146 0.000 1.155 280 Y CA 1.558 59.562 58.100 -0.160 0.000 1.164 280 Y CB -0.866 37.378 38.460 -0.359 0.000 0.978 280 Y HN -0.168 nan 8.280 nan 0.000 0.513 281 L N -0.704 120.619 121.223 0.166 0.000 2.418 281 L HA -0.117 4.224 4.340 0.001 0.000 0.218 281 L C 1.460 178.401 176.870 0.118 0.000 1.125 281 L CA 0.036 54.927 54.840 0.085 0.000 0.835 281 L CB -0.109 42.043 42.059 0.154 0.000 0.953 281 L HN 0.304 nan 8.230 nan 0.000 0.454 282 I N -0.729 119.903 120.570 0.103 0.000 3.196 282 I HA 0.079 4.250 4.170 0.001 0.000 0.248 282 I C 2.620 178.766 176.117 0.049 0.000 1.105 282 I CA 1.046 62.431 61.300 0.141 0.000 1.482 282 I CB -1.394 36.705 38.000 0.166 0.000 1.400 282 I HN 0.005 nan 8.210 nan 0.000 0.464 283 A N 0.927 123.738 122.820 -0.016 0.000 1.972 283 A HA -0.008 4.313 4.320 0.001 0.000 0.219 283 A C 2.163 179.657 177.584 -0.151 0.000 1.169 283 A CA 2.022 54.023 52.037 -0.060 0.000 0.635 283 A CB -1.068 17.901 19.000 -0.051 0.000 0.810 283 A HN 0.469 nan 8.150 nan 0.000 0.446 284 G N -0.942 107.654 108.800 -0.341 0.000 2.680 284 G HA2 0.037 3.997 3.960 0.001 0.000 0.224 284 G HA3 0.037 3.997 3.960 0.001 0.000 0.224 284 G C 1.483 175.732 174.900 -1.086 0.000 1.454 284 G CA 0.615 45.215 45.100 -0.833 0.000 0.900 284 G HN 0.402 nan 8.290 nan 0.000 0.570 285 K N -0.915 118.773 120.400 -1.187 0.000 2.009 285 K HA -0.163 4.158 4.320 0.001 0.000 0.210 285 K C 2.241 178.890 176.600 0.082 0.000 1.049 285 K CA 1.585 57.536 56.287 -0.560 0.000 0.929 285 K CB -0.451 31.842 32.500 -0.346 0.000 0.714 285 K HN 0.280 nan 8.250 nan 0.000 0.440 286 Y N 0.735 121.153 120.300 0.197 0.000 2.181 286 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 286 Y C 1.985 177.957 175.900 0.120 0.000 1.146 286 Y CA 1.502 59.787 58.100 0.308 0.000 1.164 286 Y CB -0.462 38.137 38.460 0.233 0.000 0.982 286 Y HN 0.203 nan 8.280 nan 0.000 0.515 287 A N -0.174 122.693 122.820 0.077 0.000 1.940 287 A HA -0.284 4.037 4.320 0.001 0.000 0.219 287 A C 2.238 179.817 177.584 -0.008 0.000 1.176 287 A CA 1.990 54.005 52.037 -0.038 0.000 0.631 287 A CB -0.851 18.137 19.000 -0.019 0.000 0.814 287 A HN 0.659 nan 8.150 nan 0.000 0.446 288 Q N -0.828 118.992 119.800 0.033 0.000 2.083 288 Q HA -0.171 4.169 4.340 0.001 0.000 0.198 288 Q C 1.181 177.247 176.000 0.110 0.000 0.969 288 Q CA 1.606 57.489 55.803 0.134 0.000 0.838 288 Q CB -0.046 28.791 28.738 0.165 0.000 0.900 288 Q HN 0.587 nan 8.270 nan 0.000 0.436 289 D N -0.751 119.631 120.400 -0.030 0.000 2.120 289 D HA -0.062 4.578 4.640 0.001 0.000 0.202 289 D C 1.143 177.092 176.300 -0.586 0.000 0.972 289 D CA 1.165 54.979 54.000 -0.309 0.000 0.837 289 D CB 0.040 40.624 40.800 -0.360 0.000 0.989 289 D HN 0.296 nan 8.370 nan 0.000 0.469 290 F N -0.406 119.392 119.950 -0.253 0.000 2.680 290 F HA 0.371 4.898 4.527 0.001 0.000 0.290 290 F C 1.345 176.834 175.800 -0.518 0.000 1.114 290 F CA 0.348 58.098 58.000 -0.417 0.000 1.333 290 F CB 0.745 39.220 39.000 -0.874 0.000 1.091 290 F HN -0.011 nan 8.300 nan 0.000 0.606 291 G N 1.551 110.016 108.800 -0.559 0.000 2.730 291 G HA2 -0.033 3.928 3.960 0.001 0.000 0.686 291 G HA3 -0.033 3.928 3.960 0.001 0.000 0.686 291 G C -1.601 173.026 174.900 -0.454 0.000 1.343 291 G CA -1.156 43.388 45.100 -0.927 0.000 0.826 291 G HN -0.025 nan 8.290 nan 0.000 0.582 292 L N 0.197 121.239 121.223 -0.301 0.000 2.342 292 L HA 0.841 5.181 4.340 0.001 0.000 0.271 292 L C 0.961 177.851 176.870 0.034 0.000 1.008 292 L CA -1.010 53.796 54.840 -0.057 0.000 0.818 292 L CB 1.456 43.512 42.059 -0.005 0.000 1.296 292 L HN 1.401 nan 8.230 nan 0.000 0.427 293 V N -1.054 118.907 119.914 0.079 0.000 3.093 293 V HA 0.665 4.786 4.120 0.001 0.000 0.320 293 V C 0.077 176.267 176.094 0.160 0.000 1.093 293 V CA -0.909 61.478 62.300 0.144 0.000 1.016 293 V CB 1.582 33.482 31.823 0.129 0.000 1.096 293 V HN 0.766 nan 8.190 nan 0.000 0.452 294 E N 0.277 120.596 120.200 0.198 0.000 2.374 294 E HA 0.133 4.484 4.350 0.001 0.000 0.260 294 E C 0.659 177.316 176.600 0.095 0.000 1.101 294 E CA 0.076 56.559 56.400 0.139 0.000 0.907 294 E CB 1.189 30.992 29.700 0.171 0.000 1.014 294 E HN 0.907 nan 8.360 nan 0.000 0.427 295 E N 1.969 122.198 120.200 0.049 0.000 2.097 295 E HA -0.260 4.091 4.350 0.001 0.000 0.196 295 E C 1.703 178.359 176.600 0.094 0.000 1.000 295 E CA 2.015 58.445 56.400 0.050 0.000 0.804 295 E CB -0.208 29.502 29.700 0.016 0.000 0.740 295 E HN 0.599 nan 8.360 nan 0.000 0.454 296 A N -0.095 122.774 122.820 0.082 0.000 2.019 296 A HA -0.186 4.135 4.320 0.001 0.000 0.219 296 A C 2.582 180.218 177.584 0.088 0.000 1.164 296 A CA 1.407 53.491 52.037 0.078 0.000 0.644 296 A CB -1.201 17.836 19.000 0.061 0.000 0.805 296 A HN 0.566 nan 8.150 nan 0.000 0.449 297 c N -2.541 116.125 118.600 0.111 0.000 2.457 297 c HA 0.212 4.782 4.570 0.001 0.000 0.278 297 c C 0.531 174.704 174.090 0.138 0.000 1.309 297 c CA 0.712 57.105 56.329 0.106 0.000 1.735 297 c CB -0.741 41.843 42.510 0.123 0.000 1.992 297 c HN 0.507 nan 8.230 nan 0.000 0.493 298 F N 1.898 121.863 119.950 0.024 0.000 3.050 298 F HA 0.466 4.994 4.527 0.001 0.000 0.382 298 F C -2.705 173.112 175.800 0.029 0.000 1.246 298 F CA -3.296 54.715 58.000 0.018 0.000 1.217 298 F CB 0.193 39.201 39.000 0.013 0.000 1.795 298 F HN -0.020 nan 8.300 nan 0.000 0.622 299 P HA -0.101 nan 4.420 nan 0.000 0.265 299 P C -0.752 176.685 177.300 0.229 0.000 1.187 299 P CA 0.484 63.715 63.100 0.220 0.000 0.766 299 P CB 0.269 32.061 31.700 0.152 0.000 0.820 300 Y N 2.306 122.634 120.300 0.047 0.000 2.511 300 Y HA 0.044 4.596 4.550 0.002 0.000 0.332 300 Y C 1.461 177.394 175.900 0.054 0.000 1.177 300 Y CA 1.206 59.316 58.100 0.018 0.000 1.422 300 Y CB 0.310 38.800 38.460 0.049 0.000 1.271 300 Y HN 0.341 nan 8.280 nan 0.000 0.550 301 T N 2.849 117.008 114.554 -0.658 0.000 2.989 301 T HA 0.190 4.541 4.350 0.001 0.000 0.250 301 T C 0.949 175.255 174.700 -0.657 0.000 0.981 301 T CA 0.444 62.274 62.100 -0.450 0.000 0.980 301 T CB -0.023 68.727 68.868 -0.195 0.000 1.133 301 T HN 1.036 nan 8.240 nan 0.000 0.489 302 G N 2.614 110.712 108.800 -1.170 0.000 2.147 302 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 302 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 302 G C 0.274 175.029 174.900 -0.241 0.000 1.005 302 G CA 0.765 45.478 45.100 -0.646 0.000 0.713 302 G HN 0.971 nan 8.290 nan 0.000 0.515 303 T N -3.666 110.758 114.554 -0.216 0.000 2.841 303 T HA 0.572 4.923 4.350 0.001 0.000 0.296 303 T C -0.764 173.893 174.700 -0.072 0.000 1.166 303 T CA -0.313 61.728 62.100 -0.100 0.000 1.007 303 T CB 2.035 70.858 68.868 -0.076 0.000 1.253 303 T HN -0.140 nan 8.240 nan 0.000 0.511 304 D N 2.572 122.951 120.400 -0.035 0.000 2.934 304 D HA 0.213 4.853 4.640 0.001 0.000 0.237 304 D C 0.858 177.155 176.300 -0.006 0.000 1.158 304 D CA 0.090 54.078 54.000 -0.020 0.000 0.971 304 D CB -0.274 40.520 40.800 -0.010 0.000 1.123 304 D HN 0.678 nan 8.370 nan 0.000 0.467 305 S N 0.704 116.404 115.700 0.001 0.000 2.584 305 S HA 0.327 4.798 4.470 0.001 0.000 0.270 305 S C -2.179 172.472 174.600 0.084 0.000 1.346 305 S CA -1.128 57.098 58.200 0.044 0.000 1.018 305 S CB 1.086 64.332 63.200 0.078 0.000 0.899 305 S HN 0.027 nan 8.310 nan 0.000 0.542 306 P HA 0.126 nan 4.420 nan 0.000 0.272 306 P C -0.251 177.146 177.300 0.161 0.000 1.230 306 P CA -0.694 62.453 63.100 0.078 0.000 0.788 306 P CB 0.244 31.963 31.700 0.032 0.000 0.949 307 c N 4.177 122.856 118.600 0.131 0.000 2.423 307 c HA 0.221 4.791 4.570 0.001 0.000 0.378 307 c C 0.319 174.433 174.090 0.041 0.000 1.068 307 c CA 0.071 56.519 56.329 0.198 0.000 1.371 307 c CB -2.514 40.069 42.510 0.120 0.000 1.856 307 c HN 0.316 nan 8.230 nan 0.000 0.523 308 K N 7.395 127.704 120.400 -0.151 0.000 2.535 308 K HA 0.542 4.863 4.320 0.001 0.000 0.250 308 K C -0.689 175.473 176.600 -0.730 0.000 0.948 308 K CA -0.215 55.888 56.287 -0.306 0.000 0.796 308 K CB 1.549 33.932 32.500 -0.194 0.000 1.216 308 K HN 0.871 nan 8.250 nan 0.000 0.432 309 M N 0.691 119.983 119.600 -0.513 0.000 2.907 309 M HA 0.524 5.005 4.480 0.001 0.000 0.282 309 M C -0.714 175.448 176.300 -0.229 0.000 1.259 309 M CA -1.036 53.949 55.300 -0.524 0.000 0.753 309 M CB 1.004 33.364 32.600 -0.398 0.000 1.744 309 M HN 0.178 nan 8.290 nan 0.000 0.434 310 K N 1.104 121.420 120.400 -0.139 0.000 2.180 310 K HA 0.249 4.570 4.320 0.001 0.000 0.251 310 K C -0.391 176.184 176.600 -0.042 0.000 1.014 310 K CA -0.238 56.007 56.287 -0.069 0.000 0.913 310 K CB 0.495 32.977 32.500 -0.030 0.000 1.008 310 K HN 0.484 nan 8.250 nan 0.000 0.490 311 E N 1.335 121.520 120.200 -0.026 0.000 2.349 311 E HA -0.002 4.349 4.350 0.001 0.000 0.262 311 E C -0.762 175.841 176.600 0.006 0.000 1.088 311 E CA -0.546 55.846 56.400 -0.013 0.000 0.899 311 E CB 0.312 30.005 29.700 -0.011 0.000 1.044 311 E HN 0.431 nan 8.360 nan 0.000 0.420 312 D N 0.206 120.613 120.400 0.011 0.000 2.740 312 D HA -0.168 4.473 4.640 0.001 0.000 0.231 312 D C -0.874 175.454 176.300 0.046 0.000 1.194 312 D CA 0.547 54.562 54.000 0.025 0.000 0.673 312 D CB -1.745 39.071 40.800 0.026 0.000 0.995 312 D HN 0.290 nan 8.370 nan 0.000 0.411 313 c N 0.908 119.536 118.600 0.047 0.000 2.388 313 c HA 0.463 5.033 4.570 0.001 0.000 0.362 313 c C 1.082 175.226 174.090 0.090 0.000 1.266 313 c CA -1.077 55.301 56.329 0.082 0.000 2.028 313 c CB -0.125 42.433 42.510 0.079 0.000 2.440 313 c HN 0.401 nan 8.230 nan 0.000 0.547 314 F N 3.493 123.429 119.950 -0.024 0.000 2.518 314 F HA 0.323 4.851 4.527 0.002 0.000 0.359 314 F C 0.780 176.514 175.800 -0.110 0.000 1.118 314 F CA 0.488 58.436 58.000 -0.087 0.000 1.287 314 F CB 0.427 39.333 39.000 -0.157 0.000 1.132 314 F HN 0.525 nan 8.300 nan 0.000 0.587 315 R N 5.293 125.314 120.500 -0.798 0.000 2.480 315 R HA 0.284 4.625 4.340 0.001 0.000 0.306 315 R C -1.716 174.092 176.300 -0.820 0.000 0.958 315 R CA -0.883 54.862 56.100 -0.592 0.000 0.861 315 R CB 1.468 31.444 30.300 -0.540 0.000 1.171 315 R HN 0.580 nan 8.270 nan 0.000 0.445 316 Y N 2.073 122.173 120.300 -0.332 0.000 2.308 316 Y HA 0.275 4.826 4.550 0.002 0.000 0.329 316 Y C -0.135 175.562 175.900 -0.339 0.000 1.111 316 Y CA -0.121 57.916 58.100 -0.105 0.000 1.179 316 Y CB 0.773 39.273 38.460 0.067 0.000 1.201 316 Y HN 0.413 nan 8.280 nan 0.000 0.483 317 Y N -0.410 119.945 120.300 0.092 0.000 2.587 317 Y HA 0.528 5.079 4.550 0.001 0.000 0.337 317 Y C 0.002 175.937 175.900 0.058 0.000 1.065 317 Y CA -1.213 56.901 58.100 0.024 0.000 1.126 317 Y CB 1.754 40.189 38.460 -0.041 0.000 1.279 317 Y HN 0.352 nan 8.280 nan 0.000 0.489 318 S N 0.320 116.136 115.700 0.194 0.000 2.433 318 S HA 0.146 4.617 4.470 0.001 0.000 0.310 318 S C 0.631 175.327 174.600 0.160 0.000 1.097 318 S CA -0.630 57.657 58.200 0.144 0.000 1.103 318 S CB 0.935 64.191 63.200 0.093 0.000 0.992 318 S HN 0.762 nan 8.310 nan 0.000 0.469 319 S N 1.684 117.457 115.700 0.122 0.000 2.489 319 S HA 0.112 4.583 4.470 0.001 0.000 0.228 319 S C 0.477 175.120 174.600 0.072 0.000 0.995 319 S CA 0.257 58.508 58.200 0.084 0.000 0.934 319 S CB 0.059 63.293 63.200 0.056 0.000 0.771 319 S HN 0.718 nan 8.310 nan 0.000 0.522 320 E N -0.401 119.860 120.200 0.103 0.000 2.388 320 E HA 0.438 4.789 4.350 0.001 0.000 0.280 320 E C -2.109 174.573 176.600 0.137 0.000 1.019 320 E CA -0.772 55.653 56.400 0.041 0.000 0.806 320 E CB 1.992 31.692 29.700 0.000 0.000 1.246 320 E HN 0.387 nan 8.360 nan 0.000 0.443 321 Y N -0.602 119.675 120.300 -0.039 0.000 2.592 321 Y HA 0.729 5.279 4.550 0.001 0.000 0.334 321 Y C -1.129 174.743 175.900 -0.046 0.000 1.136 321 Y CA -0.959 57.056 58.100 -0.141 0.000 1.042 321 Y CB 0.830 39.101 38.460 -0.314 0.000 1.325 321 Y HN 0.708 nan 8.280 nan 0.000 0.457 322 H N -1.502 117.569 119.070 0.001 0.000 3.024 322 H HA 0.497 5.053 4.556 0.001 0.000 0.324 322 H C -2.432 173.015 175.328 0.198 0.000 1.347 322 H CA -1.344 54.771 56.048 0.112 0.000 1.182 322 H CB 0.618 30.416 29.762 0.060 0.000 1.889 322 H HN 0.656 nan 8.280 nan 0.000 0.528 323 Y N 1.336 121.887 120.300 0.420 0.000 2.359 323 Y HA 0.247 4.798 4.550 0.001 0.000 0.330 323 Y C 0.896 176.941 175.900 0.240 0.000 1.143 323 Y CA -0.074 58.186 58.100 0.267 0.000 1.318 323 Y CB 1.089 39.693 38.460 0.240 0.000 1.234 323 Y HN 0.667 nan 8.280 nan 0.000 0.522 324 V N 3.468 123.567 119.914 0.307 0.000 2.585 324 V HA 0.462 4.583 4.120 0.001 0.000 0.296 324 V C 0.828 176.997 176.094 0.124 0.000 1.035 324 V CA 0.794 63.248 62.300 0.257 0.000 1.084 324 V CB 0.322 32.253 31.823 0.179 0.000 0.953 324 V HN 1.117 nan 8.190 nan 0.000 0.483 325 G N 2.940 111.779 108.800 0.064 0.000 2.201 325 G HA2 0.120 4.081 3.960 0.001 0.000 0.212 325 G HA3 0.120 4.081 3.960 0.001 0.000 0.212 325 G C 1.573 176.320 174.900 -0.254 0.000 0.994 325 G CA 0.653 45.673 45.100 -0.133 0.000 0.644 325 G HN 2.511 nan 8.290 nan 0.000 0.508 326 G N -1.222 107.562 108.800 -0.026 0.000 2.308 326 G HA2 0.196 4.157 3.960 0.001 0.000 0.221 326 G HA3 0.196 4.157 3.960 0.001 0.000 0.221 326 G C 0.415 175.495 174.900 0.300 0.000 1.032 326 G CA 0.905 46.060 45.100 0.091 0.000 0.623 326 G HN 2.240 nan 8.290 nan 0.000 0.506 327 F N -2.736 117.345 119.950 0.219 0.000 2.773 327 F HA 0.667 5.195 4.527 0.002 0.000 0.314 327 F C -0.350 175.490 175.800 0.067 0.000 1.160 327 F CA -2.425 55.706 58.000 0.218 0.000 0.920 327 F CB 0.566 39.632 39.000 0.110 0.000 1.323 327 F HN 0.194 nan 8.300 nan 0.000 0.457 328 Y N 1.569 121.824 120.300 -0.076 0.000 2.605 328 Y HA 0.410 4.960 4.550 0.001 0.000 0.336 328 Y C 1.043 176.865 175.900 -0.130 0.000 1.111 328 Y CA 1.686 59.485 58.100 -0.501 0.000 1.422 328 Y CB 0.512 38.556 38.460 -0.692 0.000 1.193 328 Y HN 1.172 nan 8.280 nan 0.000 0.526 329 G N 3.148 111.507 108.800 -0.735 0.000 2.229 329 G HA2 -0.239 3.721 3.960 0.001 0.000 0.189 329 G HA3 -0.239 3.721 3.960 0.001 0.000 0.189 329 G C 0.805 175.485 174.900 -0.366 0.000 1.000 329 G CA -0.035 44.748 45.100 -0.528 0.000 0.663 329 G HN 1.171 nan 8.290 nan 0.000 0.493 330 G N -0.469 108.016 108.800 -0.526 0.000 3.233 330 G HA2 0.368 4.329 3.960 0.001 0.000 0.234 330 G HA3 0.368 4.329 3.960 0.001 0.000 0.234 330 G C 0.772 175.500 174.900 -0.287 0.000 1.137 330 G CA 0.739 45.524 45.100 -0.526 0.000 0.763 330 G HN 0.904 nan 8.290 nan 0.000 0.549 331 C N 1.794 120.965 119.300 -0.215 0.000 2.652 331 C HA 0.653 5.114 4.460 0.001 0.000 0.412 331 C C 0.216 175.164 174.990 -0.069 0.000 1.294 331 C CA -0.407 58.554 59.018 -0.095 0.000 2.127 331 C CB -0.094 27.618 27.740 -0.047 0.000 2.691 331 C HN 0.716 nan 8.230 nan 0.000 0.615 332 N N 1.538 120.221 118.700 -0.027 0.000 2.927 332 N HA 0.197 4.938 4.740 0.001 0.000 0.248 332 N C 0.060 175.574 175.510 0.007 0.000 1.443 332 N CA -0.622 52.419 53.050 -0.015 0.000 0.870 332 N CB 0.520 38.993 38.487 -0.022 0.000 1.444 332 N HN 0.647 nan 8.380 nan 0.000 0.519 333 E N 0.179 120.384 120.200 0.009 0.000 2.051 333 E HA -0.212 4.139 4.350 0.001 0.000 0.192 333 E C 1.513 178.121 176.600 0.013 0.000 0.991 333 E CA 1.644 58.053 56.400 0.015 0.000 0.799 333 E CB -0.310 29.398 29.700 0.014 0.000 0.748 333 E HN 0.653 nan 8.360 nan 0.000 0.449 334 A N 1.531 124.356 122.820 0.008 0.000 1.883 334 A HA -0.184 4.137 4.320 0.001 0.000 0.217 334 A C 2.357 179.950 177.584 0.015 0.000 1.186 334 A CA 1.538 53.578 52.037 0.007 0.000 0.624 334 A CB -0.824 18.179 19.000 0.006 0.000 0.822 334 A HN 0.333 nan 8.150 nan 0.000 0.444 335 L N -1.403 119.834 121.223 0.023 0.000 2.141 335 L HA -0.176 4.165 4.340 0.001 0.000 0.209 335 L C 2.836 179.743 176.870 0.062 0.000 1.094 335 L CA 1.237 56.105 54.840 0.046 0.000 0.763 335 L CB -0.448 41.636 42.059 0.041 0.000 0.908 335 L HN 0.437 nan 8.230 nan 0.000 0.437 336 M N 0.164 119.794 119.600 0.050 0.000 2.099 336 M HA -0.208 4.273 4.480 0.001 0.000 0.262 336 M C 2.300 178.624 176.300 0.041 0.000 1.067 336 M CA 1.888 57.224 55.300 0.060 0.000 1.124 336 M CB -0.275 32.358 32.600 0.055 0.000 1.353 336 M HN 0.207 nan 8.290 nan 0.000 0.410 337 K N 0.386 120.791 120.400 0.007 0.000 2.217 337 K HA -0.047 4.274 4.320 0.001 0.000 0.202 337 K C 1.641 178.167 176.600 -0.124 0.000 1.051 337 K CA 1.079 57.338 56.287 -0.046 0.000 0.952 337 K CB -0.399 32.071 32.500 -0.050 0.000 0.736 337 K HN 0.297 nan 8.250 nan 0.000 0.453 338 L N 1.229 122.413 121.223 -0.064 0.000 2.027 338 L HA -0.127 4.214 4.340 0.001 0.000 0.206 338 L C 2.763 179.622 176.870 -0.019 0.000 1.074 338 L CA 1.438 56.235 54.840 -0.073 0.000 0.745 338 L CB -0.355 41.757 42.059 0.089 0.000 0.898 338 L HN 0.281 nan 8.230 nan 0.000 0.433 339 E N 0.550 120.813 120.200 0.105 0.000 2.058 339 E HA -0.265 4.086 4.350 0.001 0.000 0.194 339 E C 2.009 178.703 176.600 0.156 0.000 0.997 339 E CA 1.397 57.933 56.400 0.226 0.000 0.801 339 E CB -0.321 29.508 29.700 0.215 0.000 0.746 339 E HN 0.218 nan 8.360 nan 0.000 0.450 340 L N 0.141 121.416 121.223 0.086 0.000 1.970 340 L HA -0.136 4.205 4.340 0.001 0.000 0.212 340 L C 2.603 179.562 176.870 0.148 0.000 1.071 340 L CA 2.288 57.229 54.840 0.169 0.000 0.751 340 L CB -0.919 41.225 42.059 0.142 0.000 0.889 340 L HN 0.295 nan 8.230 nan 0.000 0.432 341 V N -2.145 117.543 119.914 -0.377 0.000 2.719 341 V HA -0.164 3.957 4.120 0.001 0.000 0.252 341 V C 2.195 177.989 176.094 -0.499 0.000 1.065 341 V CA 1.507 63.264 62.300 -0.906 0.000 1.086 341 V CB -0.870 29.942 31.823 -1.686 0.000 0.700 341 V HN 0.622 nan 8.190 nan 0.000 0.467 342 H N -0.653 118.263 119.070 -0.256 0.000 2.562 342 H HA 0.257 4.814 4.556 0.001 0.000 0.267 342 H C 1.517 176.569 175.328 -0.460 0.000 0.959 342 H CA 1.639 57.458 56.048 -0.382 0.000 1.204 342 H CB 0.177 29.608 29.762 -0.552 0.000 1.430 342 H HN 0.728 nan 8.280 nan 0.000 0.545 343 H N -1.520 117.660 119.070 0.184 0.000 3.583 343 H HA 0.394 4.951 4.556 0.002 0.000 0.251 343 H C 0.834 176.137 175.328 -0.042 0.000 1.060 343 H CA 0.206 56.308 56.048 0.089 0.000 1.159 343 H CB 2.006 31.821 29.762 0.089 0.000 1.496 343 H HN 0.410 nan 8.280 nan 0.000 0.540 344 G N 0.698 109.539 108.800 0.069 0.000 2.408 344 G HA2 -0.111 3.850 3.960 0.001 0.000 0.682 344 G HA3 -0.111 3.850 3.960 0.001 0.000 0.682 344 G C -2.904 171.888 174.900 -0.180 0.000 1.303 344 G CA -1.358 43.485 45.100 -0.428 0.000 0.966 344 G HN -0.106 nan 8.290 nan 0.000 0.560 345 P HA 0.370 nan 4.420 nan 0.000 0.267 345 P C 0.355 177.647 177.300 -0.014 0.000 1.200 345 P CA 0.305 63.378 63.100 -0.045 0.000 0.772 345 P CB 0.537 32.194 31.700 -0.073 0.000 0.855 346 M N 0.776 120.404 119.600 0.046 0.000 2.619 346 M HA 0.788 5.269 4.480 0.001 0.000 0.297 346 M C -1.269 175.064 176.300 0.056 0.000 1.229 346 M CA -1.335 53.987 55.300 0.037 0.000 0.860 346 M CB 2.451 35.084 32.600 0.054 0.000 1.741 346 M HN 0.217 nan 8.290 nan 0.000 0.462 347 A N 2.176 125.029 122.820 0.055 0.000 2.401 347 A HA 0.628 4.949 4.320 0.001 0.000 0.259 347 A C -0.080 177.575 177.584 0.119 0.000 1.103 347 A CA -0.342 51.743 52.037 0.081 0.000 0.789 347 A CB 0.044 19.091 19.000 0.079 0.000 1.035 347 A HN 1.212 nan 8.150 nan 0.000 0.491 348 V N -1.300 118.692 119.914 0.129 0.000 3.102 348 V HA 0.994 5.115 4.120 0.001 0.000 0.312 348 V C -0.124 176.080 176.094 0.185 0.000 1.135 348 V CA -0.400 61.993 62.300 0.155 0.000 1.022 348 V CB 1.372 33.268 31.823 0.121 0.000 1.056 348 V HN 1.842 nan 8.190 nan 0.000 0.436 349 A N 2.031 124.977 122.820 0.210 0.000 2.454 349 A HA 1.059 5.380 4.320 0.001 0.000 0.302 349 A C -0.992 176.753 177.584 0.268 0.000 1.079 349 A CA -0.532 51.628 52.037 0.205 0.000 0.731 349 A CB 1.763 20.855 19.000 0.152 0.000 1.299 349 A HN 2.140 nan 8.150 nan 0.000 0.413 350 F N -0.831 119.078 119.950 -0.069 0.000 2.745 350 F HA 0.817 5.346 4.527 0.002 0.000 0.316 350 F C -0.663 175.028 175.800 -0.182 0.000 1.155 350 F CA -0.982 56.954 58.000 -0.107 0.000 0.937 350 F CB 1.286 40.194 39.000 -0.153 0.000 1.361 350 F HN 0.506 nan 8.300 nan 0.000 0.472 351 E N 1.598 121.637 120.200 -0.267 0.000 2.081 351 E HA 0.452 4.802 4.350 0.001 0.000 0.281 351 E C -1.418 174.717 176.600 -0.776 0.000 0.986 351 E CA -0.514 55.556 56.400 -0.550 0.000 0.796 351 E CB 1.285 30.729 29.700 -0.427 0.000 1.085 351 E HN 0.651 nan 8.360 nan 0.000 0.398 352 V N 6.084 125.427 119.914 -0.951 0.000 2.530 352 V HA 0.183 4.304 4.120 0.001 0.000 0.282 352 V C -0.513 175.287 176.094 -0.491 0.000 1.048 352 V CA -0.011 61.858 62.300 -0.718 0.000 0.997 352 V CB -0.019 31.452 31.823 -0.587 0.000 0.987 352 V HN 0.628 nan 8.190 nan 0.000 0.477 353 Y N 1.709 121.991 120.300 -0.030 0.000 2.587 353 Y HA 0.276 4.826 4.550 0.001 0.000 0.337 353 Y C 1.162 177.100 175.900 0.064 0.000 1.065 353 Y CA -0.835 57.292 58.100 0.044 0.000 1.126 353 Y CB 1.034 39.557 38.460 0.104 0.000 1.279 353 Y HN 0.658 nan 8.280 nan 0.000 0.489 354 D N 0.556 121.093 120.400 0.228 0.000 2.133 354 D HA -0.250 4.391 4.640 0.001 0.000 0.195 354 D C 1.617 177.859 176.300 -0.096 0.000 0.997 354 D CA 2.249 56.306 54.000 0.096 0.000 0.840 354 D CB 0.003 40.886 40.800 0.138 0.000 0.947 354 D HN 0.741 nan 8.370 nan 0.000 0.452 355 D N -0.425 119.985 120.400 0.016 0.000 2.221 355 D HA -0.234 4.407 4.640 0.001 0.000 0.204 355 D C 2.012 178.287 176.300 -0.042 0.000 0.982 355 D CA 0.676 54.633 54.000 -0.072 0.000 0.857 355 D CB -1.144 39.723 40.800 0.112 0.000 0.934 355 D HN 0.448 nan 8.370 nan 0.000 0.475 356 F N 0.984 120.896 119.950 -0.063 0.000 2.259 356 F HA 0.051 4.579 4.527 0.001 0.000 0.298 356 F C 2.204 177.916 175.800 -0.147 0.000 1.088 356 F CA 0.625 58.494 58.000 -0.218 0.000 1.358 356 F CB -0.019 38.741 39.000 -0.400 0.000 1.040 356 F HN -0.137 nan 8.300 nan 0.000 0.505 357 L N -0.054 121.094 121.223 -0.125 0.000 2.043 357 L HA -0.265 4.075 4.340 0.001 0.000 0.212 357 L C 1.508 178.318 176.870 -0.099 0.000 1.075 357 L CA 1.398 56.175 54.840 -0.105 0.000 0.752 357 L CB -1.037 41.018 42.059 -0.007 0.000 0.891 357 L HN 0.314 nan 8.230 nan 0.000 0.432 358 H N -2.149 116.923 119.070 0.003 0.000 2.640 358 H HA 0.105 4.662 4.556 0.001 0.000 0.312 358 H C -0.298 175.019 175.328 -0.018 0.000 1.110 358 H CA -0.735 55.307 56.048 -0.010 0.000 1.098 358 H CB -1.145 28.623 29.762 0.011 0.000 1.485 358 H HN 0.267 nan 8.280 nan 0.000 0.526 359 Y N 1.935 122.105 120.300 -0.217 0.000 2.359 359 Y HA 0.197 4.747 4.550 0.000 0.000 0.330 359 Y C 0.412 176.223 175.900 -0.148 0.000 1.143 359 Y CA -0.101 57.866 58.100 -0.222 0.000 1.318 359 Y CB 1.072 39.206 38.460 -0.542 0.000 1.234 359 Y HN -0.098 nan 8.280 nan 0.000 0.522 360 K N 3.714 123.669 120.400 -0.742 0.000 2.380 360 K HA 0.246 4.567 4.320 0.001 0.000 0.200 360 K C -0.963 175.150 176.600 -0.812 0.000 1.201 360 K CA 0.673 56.617 56.287 -0.572 0.000 0.916 360 K CB 0.495 32.830 32.500 -0.275 0.000 1.187 360 K HN 0.732 nan 8.250 nan 0.000 0.498 361 K N -2.046 117.765 120.400 -0.981 0.000 2.615 361 K HA 0.624 4.945 4.320 0.001 0.000 0.291 361 K C -0.286 176.146 176.600 -0.281 0.000 1.017 361 K CA -0.737 55.213 56.287 -0.562 0.000 0.882 361 K CB 1.348 33.708 32.500 -0.233 0.000 1.522 361 K HN 0.128 nan 8.250 nan 0.000 0.412 362 G N 0.389 109.202 108.800 0.022 0.000 2.548 362 G HA2 -0.072 3.888 3.960 0.001 0.000 0.208 362 G HA3 -0.072 3.888 3.960 0.001 0.000 0.208 362 G C -1.071 174.009 174.900 0.299 0.000 1.308 362 G CA -0.460 44.723 45.100 0.139 0.000 0.924 362 G HN 0.634 nan 8.290 nan 0.000 0.540 363 I N 1.239 121.949 120.570 0.235 0.000 2.337 363 I HA 0.311 4.482 4.170 0.001 0.000 0.285 363 I C 0.356 176.630 176.117 0.262 0.000 1.041 363 I CA -0.582 60.850 61.300 0.221 0.000 1.199 363 I CB 1.004 39.078 38.000 0.124 0.000 1.370 363 I HN 0.582 nan 8.210 nan 0.000 0.470 364 Y N 7.650 128.066 120.300 0.192 0.000 2.578 364 Y HA 0.128 4.678 4.550 0.000 0.000 0.339 364 Y C -0.077 175.929 175.900 0.177 0.000 1.231 364 Y CA 0.522 58.727 58.100 0.174 0.000 1.461 364 Y CB 0.377 38.883 38.460 0.077 0.000 1.323 364 Y HN 0.540 nan 8.280 nan 0.000 0.590 365 H N 4.577 123.025 119.070 -1.037 0.000 3.064 365 H HA 0.296 4.853 4.556 0.001 0.000 0.352 365 H C -1.030 173.694 175.328 -1.007 0.000 1.260 365 H CA -0.100 55.490 56.048 -0.764 0.000 1.160 365 H CB 1.162 30.792 29.762 -0.219 0.000 1.879 365 H HN 1.076 nan 8.280 nan 0.000 0.544 366 H N 0.328 118.576 119.070 -1.370 0.000 4.716 366 H HA -0.118 4.439 4.556 0.001 0.000 0.254 366 H C -1.221 173.851 175.328 -0.426 0.000 0.526 366 H CA 0.817 56.301 56.048 -0.941 0.000 0.674 366 H CB -1.604 27.541 29.762 -1.028 0.000 0.898 366 H HN 1.160 nan 8.280 nan 0.000 0.304 367 T N -1.132 113.328 114.554 -0.157 0.000 2.580 367 T HA 0.465 4.816 4.350 0.001 0.000 0.160 367 T C 1.402 175.664 174.700 -0.729 0.000 2.226 367 T CA 1.217 63.056 62.100 -0.435 0.000 1.025 367 T CB -1.719 66.757 68.868 -0.653 0.000 2.511 367 T HN 2.486 nan 8.240 nan 0.000 0.286 368 G N 0.199 108.337 108.800 -1.103 0.000 2.698 368 G HA2 -0.178 3.783 3.960 0.001 0.000 0.337 368 G HA3 -0.178 3.783 3.960 0.001 0.000 0.337 368 G C 0.800 175.637 174.900 -0.104 0.000 1.196 368 G CA 2.020 46.818 45.100 -0.503 0.000 0.965 368 G HN 1.962 nan 8.290 nan 0.000 0.550 369 L N -3.829 117.393 121.223 -0.001 0.000 2.608 369 L HA 0.030 4.371 4.340 0.001 0.000 0.469 369 L C 0.353 177.274 176.870 0.085 0.000 2.003 369 L CA 1.460 56.321 54.840 0.034 0.000 2.988 369 L CB -0.665 41.403 42.059 0.015 0.000 1.661 369 L HN 1.145 nan 8.230 nan 0.000 0.815 370 R N 0.000 120.555 120.500 0.092 0.000 2.786 370 R HA 0.000 4.341 4.340 0.001 0.000 0.208 370 R CA 0.000 56.154 56.100 0.090 0.000 0.921 370 R CB 0.000 30.336 30.300 0.060 0.000 0.687 370 R HN 0.000 nan 8.270 nan 0.000 0.535