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 2bkb_1_B DATA FIRST_RESID 201 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.485 174.600 -0.191 0.000 1.055 201 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 201 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 202 F N 2.495 122.463 119.950 0.029 0.000 2.418 202 F HA 0.428 4.955 4.527 -0.000 0.000 0.341 202 F C 1.168 176.973 175.800 0.009 0.000 1.120 202 F CA 0.092 58.110 58.000 0.029 0.000 1.232 202 F CB 0.599 39.624 39.000 0.042 0.000 1.175 202 F HN 0.150 nan 8.300 nan 0.000 0.569 203 E N 1.431 121.752 120.200 0.201 0.000 2.263 203 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 203 E C -1.431 175.198 176.600 0.048 0.000 0.923 203 E CA -1.348 55.103 56.400 0.085 0.000 0.802 203 E CB 2.298 32.027 29.700 0.048 0.000 1.228 203 E HN 0.315 nan 8.360 nan 0.000 0.417 204 L N 3.467 124.663 121.223 -0.045 0.000 2.325 204 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 204 L C -2.412 174.424 176.870 -0.056 0.000 1.089 204 L CA -1.382 53.359 54.840 -0.165 0.000 0.836 204 L CB -0.055 41.814 42.059 -0.316 0.000 1.184 204 L HN 0.273 nan 8.230 nan 0.000 0.444 205 P HA 0.183 nan 4.420 nan 0.000 0.266 205 P C -0.750 176.607 177.300 0.094 0.000 1.195 205 P CA -0.160 62.978 63.100 0.063 0.000 0.768 205 P CB 0.565 32.324 31.700 0.098 0.000 0.838 206 A N 3.120 125.955 122.820 0.026 0.000 2.483 206 A HA 0.137 4.457 4.320 -0.000 0.000 0.238 206 A C 0.107 177.572 177.584 -0.198 0.000 1.070 206 A CA -0.206 51.807 52.037 -0.040 0.000 0.770 206 A CB -0.352 18.601 19.000 -0.079 0.000 1.008 206 A HN 0.594 nan 8.150 nan 0.000 0.497 207 L N 3.239 124.171 121.223 -0.486 0.000 2.485 207 L HA 0.277 4.617 4.340 -0.000 0.000 0.275 207 L C -1.458 174.991 176.870 -0.701 0.000 1.207 207 L CA -0.891 53.440 54.840 -0.848 0.000 0.855 207 L CB 0.398 41.723 42.059 -1.223 0.000 1.114 207 L HN 0.499 nan 8.230 nan 0.000 0.485 208 P HA 0.027 nan 4.420 nan 0.000 0.237 208 P C -1.637 175.366 177.300 -0.494 0.000 1.178 208 P CA 0.859 63.594 63.100 -0.608 0.000 0.766 208 P CB -0.036 31.388 31.700 -0.461 0.000 0.876 209 Y N -4.450 115.731 120.300 -0.199 0.000 2.764 209 Y HA 0.715 5.265 4.550 -0.000 0.000 0.331 209 Y C -0.397 175.388 175.900 -0.192 0.000 1.280 209 Y CA -2.478 55.525 58.100 -0.162 0.000 1.065 209 Y CB 0.129 38.508 38.460 -0.135 0.000 1.319 209 Y HN -0.303 nan 8.280 nan 0.000 0.453 210 A N 0.996 123.869 122.820 0.089 0.000 2.445 210 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 210 A C 0.751 178.352 177.584 0.027 0.000 1.075 210 A CA -0.367 51.671 52.037 0.001 0.000 0.777 210 A CB 0.242 19.243 19.000 0.001 0.000 1.013 210 A HN 0.849 nan 8.150 nan 0.000 0.493 211 K N 0.245 120.609 120.400 -0.060 0.000 2.360 211 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 211 K C 0.210 176.808 176.600 -0.004 0.000 1.046 211 K CA 1.499 57.746 56.287 -0.065 0.000 0.945 211 K CB 0.047 32.491 32.500 -0.094 0.000 0.750 211 K HN 0.857 nan 8.250 nan 0.000 0.464 212 D N -0.903 119.497 120.400 0.000 0.000 2.440 212 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 212 D C 1.204 177.498 176.300 -0.011 0.000 1.150 212 D CA -0.006 53.994 54.000 0.000 0.000 0.832 212 D CB 0.246 41.042 40.800 -0.007 0.000 0.992 212 D HN -0.010 nan 8.370 nan 0.000 0.502 213 A N 0.580 123.392 122.820 -0.013 0.000 2.067 213 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 213 A C 2.036 179.543 177.584 -0.129 0.000 1.158 213 A CA 0.644 52.640 52.037 -0.070 0.000 0.661 213 A CB -0.504 18.452 19.000 -0.074 0.000 0.801 213 A HN 0.342 nan 8.150 nan 0.000 0.452 214 L N -0.663 120.490 121.223 -0.117 0.000 2.607 214 L HA 0.265 4.605 4.340 -0.000 0.000 0.228 214 L C 1.187 178.078 176.870 0.035 0.000 1.123 214 L CA -0.177 54.626 54.840 -0.061 0.000 0.890 214 L CB -0.469 41.557 42.059 -0.054 0.000 1.103 214 L HN 0.327 nan 8.230 nan 0.000 0.468 215 A N 1.712 124.525 122.820 -0.012 0.000 2.445 215 A HA 0.278 4.598 4.320 -0.000 0.000 0.242 215 A C -1.226 176.261 177.584 -0.162 0.000 1.075 215 A CA -0.678 51.327 52.037 -0.055 0.000 0.777 215 A CB -0.203 18.772 19.000 -0.043 0.000 1.013 215 A HN 0.081 nan 8.150 nan 0.000 0.493 216 P HA 0.032 nan 4.420 nan 0.000 0.262 216 P C 0.420 177.592 177.300 -0.214 0.000 1.304 216 P CA 0.404 63.363 63.100 -0.235 0.000 0.859 216 P CB 0.083 31.652 31.700 -0.219 0.000 1.310 217 H N 0.664 119.799 119.070 0.108 0.000 2.353 217 H HA 0.113 4.669 4.556 -0.000 0.000 0.300 217 H C 1.029 176.528 175.328 0.285 0.000 1.090 217 H CA 0.964 57.136 56.048 0.207 0.000 1.327 217 H CB 0.156 30.066 29.762 0.246 0.000 1.383 217 H HN 0.233 nan 8.280 nan 0.000 0.508 218 I N 1.527 122.285 120.570 0.313 0.000 2.512 218 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 218 I C 0.035 176.266 176.117 0.189 0.000 1.069 218 I CA -0.648 60.850 61.300 0.330 0.000 1.056 218 I CB 2.037 40.282 38.000 0.408 0.000 1.229 218 I HN 0.043 nan 8.210 nan 0.000 0.429 219 S N 4.386 120.173 115.700 0.145 0.000 2.593 219 S HA 0.358 4.828 4.470 -0.000 0.000 0.269 219 S C 1.266 175.934 174.600 0.113 0.000 1.334 219 S CA 0.043 58.295 58.200 0.086 0.000 1.015 219 S CB 1.732 64.960 63.200 0.047 0.000 0.912 219 S HN 0.737 nan 8.310 nan 0.000 0.541 220 A N 0.799 123.661 122.820 0.071 0.000 1.972 220 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 220 A C 2.135 179.776 177.584 0.096 0.000 1.169 220 A CA 1.657 53.731 52.037 0.063 0.000 0.635 220 A CB -1.094 17.923 19.000 0.028 0.000 0.810 220 A HN 1.021 nan 8.150 nan 0.000 0.446 221 E N -0.750 119.521 120.200 0.117 0.000 2.077 221 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 221 E C 1.921 178.701 176.600 0.301 0.000 0.989 221 E CA 1.577 58.089 56.400 0.186 0.000 0.800 221 E CB -0.160 29.653 29.700 0.189 0.000 0.746 221 E HN 0.522 nan 8.360 nan 0.000 0.452 222 T N 1.487 116.203 114.554 0.271 0.000 2.746 222 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 222 T C 1.767 176.726 174.700 0.432 0.000 1.039 222 T CA 1.103 63.414 62.100 0.352 0.000 1.142 222 T CB -0.065 68.998 68.868 0.325 0.000 0.866 222 T HN 0.174 nan 8.240 nan 0.000 0.444 223 I N 1.208 121.971 120.570 0.322 0.000 2.286 223 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 223 I C 2.563 178.809 176.117 0.215 0.000 1.115 223 I CA 1.273 62.720 61.300 0.245 0.000 1.392 223 I CB -1.231 36.797 38.000 0.045 0.000 1.065 223 I HN 0.240 nan 8.210 nan 0.000 0.418 224 E N 0.854 121.138 120.200 0.140 0.000 2.058 224 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 224 E C 2.208 178.801 176.600 -0.012 0.000 0.997 224 E CA 1.871 58.278 56.400 0.012 0.000 0.801 224 E CB -0.309 29.320 29.700 -0.117 0.000 0.746 224 E HN 0.485 nan 8.360 nan 0.000 0.450 225 Y N -0.984 119.435 120.300 0.198 0.000 2.176 225 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 225 Y C 2.574 178.702 175.900 0.380 0.000 1.122 225 Y CA 1.809 60.036 58.100 0.212 0.000 1.128 225 Y CB -0.692 37.886 38.460 0.195 0.000 1.005 225 Y HN 0.282 nan 8.280 nan 0.000 0.509 226 H N -1.882 117.500 119.070 0.518 0.000 2.321 226 H HA -0.267 4.289 4.556 -0.000 0.000 0.300 226 H C 1.995 177.689 175.328 0.611 0.000 1.087 226 H CA 1.793 58.165 56.048 0.540 0.000 1.319 226 H CB -0.128 30.050 29.762 0.694 0.000 1.379 226 H HN 0.419 nan 8.280 nan 0.000 0.501 227 Y N -0.065 120.524 120.300 0.481 0.000 2.230 227 Y HA 0.085 4.635 4.550 -0.000 0.000 0.294 227 Y C 2.617 178.599 175.900 0.138 0.000 1.120 227 Y CA 1.193 59.463 58.100 0.283 0.000 1.129 227 Y CB -0.471 37.848 38.460 -0.235 0.000 1.040 227 Y HN 0.155 nan 8.280 nan 0.000 0.519 228 G N 0.441 109.317 108.800 0.126 0.000 2.443 228 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 228 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 228 G C 1.537 176.372 174.900 -0.108 0.000 1.131 228 G CA 0.843 45.910 45.100 -0.055 0.000 0.775 228 G HN 0.231 nan 8.290 nan 0.000 0.547 229 K N -0.803 119.573 120.400 -0.041 0.000 2.313 229 K HA 0.177 4.497 4.320 -0.000 0.000 0.215 229 K C 2.064 178.556 176.600 -0.179 0.000 1.109 229 K CA 0.112 56.326 56.287 -0.122 0.000 0.895 229 K CB -0.637 31.792 32.500 -0.118 0.000 1.234 229 K HN 0.204 nan 8.250 nan 0.000 0.463 230 H N 0.628 119.642 119.070 -0.093 0.000 2.267 230 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 230 H C 2.208 177.402 175.328 -0.223 0.000 1.080 230 H CA 1.879 57.766 56.048 -0.268 0.000 1.278 230 H CB -0.275 29.300 29.762 -0.312 0.000 1.365 230 H HN 0.417 nan 8.280 nan 0.000 0.489 231 H N 0.428 119.489 119.070 -0.016 0.000 2.353 231 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 231 H C 2.607 177.892 175.328 -0.071 0.000 1.090 231 H CA 1.363 57.395 56.048 -0.026 0.000 1.327 231 H CB 0.353 30.159 29.762 0.073 0.000 1.383 231 H HN 0.259 nan 8.280 nan 0.000 0.508 232 Q N 0.027 119.753 119.800 -0.123 0.000 2.096 232 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 232 Q C 2.154 178.085 176.000 -0.114 0.000 0.982 232 Q CA 2.382 58.064 55.803 -0.202 0.000 0.850 232 Q CB -0.093 28.506 28.738 -0.233 0.000 0.901 232 Q HN 0.341 nan 8.270 nan 0.000 0.422 233 T N -0.171 114.293 114.554 -0.150 0.000 2.788 233 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 233 T C 1.068 175.704 174.700 -0.106 0.000 1.044 233 T CA 1.340 63.335 62.100 -0.174 0.000 1.139 233 T CB -0.385 68.307 68.868 -0.293 0.000 0.867 233 T HN 0.351 nan 8.240 nan 0.000 0.454 234 Y N 1.014 121.292 120.300 -0.037 0.000 2.181 234 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 234 Y C 2.546 178.440 175.900 -0.009 0.000 1.146 234 Y CA 0.056 58.147 58.100 -0.016 0.000 1.164 234 Y CB -1.018 37.440 38.460 -0.003 0.000 0.982 234 Y HN 0.013 nan 8.280 nan 0.000 0.515 235 V N -0.803 119.201 119.914 0.149 0.000 2.261 235 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 235 V C 2.227 178.364 176.094 0.071 0.000 1.047 235 V CA 2.447 64.795 62.300 0.079 0.000 1.015 235 V CB -1.108 30.719 31.823 0.006 0.000 0.642 235 V HN 0.417 nan 8.190 nan 0.000 0.446 236 T N 0.047 114.619 114.554 0.030 0.000 2.684 236 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 236 T C 1.708 176.433 174.700 0.041 0.000 1.036 236 T CA 2.098 64.212 62.100 0.023 0.000 1.148 236 T CB -0.543 68.316 68.868 -0.015 0.000 0.863 236 T HN 0.588 nan 8.240 nan 0.000 0.436 237 N N 0.693 119.418 118.700 0.041 0.000 2.104 237 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 237 N C 1.817 177.370 175.510 0.072 0.000 1.024 237 N CA 0.841 53.923 53.050 0.053 0.000 0.853 237 N CB -0.246 38.277 38.487 0.060 0.000 1.008 237 N HN 0.137 nan 8.380 nan 0.000 0.424 238 L N 1.699 122.971 121.223 0.082 0.000 1.989 238 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 238 L C 1.447 178.389 176.870 0.120 0.000 1.071 238 L CA 1.777 56.658 54.840 0.070 0.000 0.749 238 L CB -0.778 41.295 42.059 0.023 0.000 0.890 238 L HN 0.162 nan 8.230 nan 0.000 0.431 239 N N -0.500 118.289 118.700 0.149 0.000 2.069 239 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 239 N C 1.546 177.122 175.510 0.109 0.000 1.031 239 N CA 1.763 54.908 53.050 0.158 0.000 0.852 239 N CB -0.285 38.279 38.487 0.128 0.000 1.018 239 N HN 0.555 nan 8.380 nan 0.000 0.423 240 N N 0.562 119.311 118.700 0.082 0.000 2.142 240 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 240 N C 1.556 177.113 175.510 0.077 0.000 1.023 240 N CA 0.586 53.676 53.050 0.067 0.000 0.852 240 N CB 0.006 38.522 38.487 0.049 0.000 0.998 240 N HN 0.155 nan 8.380 nan 0.000 0.424 241 L N 1.066 122.339 121.223 0.083 0.000 2.217 241 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 241 L C 2.026 178.972 176.870 0.127 0.000 1.107 241 L CA 0.735 55.630 54.840 0.091 0.000 0.783 241 L CB -0.318 41.785 42.059 0.073 0.000 0.919 241 L HN 0.355 nan 8.230 nan 0.000 0.442 242 I N -3.724 116.933 120.570 0.145 0.000 3.860 242 I HA 0.060 4.230 4.170 -0.000 0.000 0.319 242 I C 0.491 176.711 176.117 0.172 0.000 1.279 242 I CA -0.236 61.192 61.300 0.213 0.000 1.220 242 I CB -0.166 37.987 38.000 0.255 0.000 1.027 242 I HN -0.057 nan 8.210 nan 0.000 0.428 243 K N 2.795 123.267 120.400 0.121 0.000 2.472 243 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 243 K C 1.220 177.867 176.600 0.079 0.000 1.028 243 K CA 0.963 57.301 56.287 0.086 0.000 1.045 243 K CB 0.245 32.784 32.500 0.064 0.000 0.902 243 K HN 0.526 nan 8.250 nan 0.000 0.478 244 G N 2.005 110.843 108.800 0.062 0.000 2.212 244 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.266 244 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.266 244 G C 0.409 175.338 174.900 0.047 0.000 0.978 244 G CA 0.817 45.945 45.100 0.047 0.000 0.632 244 G HN 0.738 nan 8.290 nan 0.000 0.537 245 T N -2.665 111.936 114.554 0.078 0.000 2.862 245 T HA 0.736 5.086 4.350 -0.000 0.000 0.276 245 T C 1.629 176.325 174.700 -0.008 0.000 0.974 245 T CA 0.468 62.603 62.100 0.058 0.000 0.966 245 T CB 1.659 70.633 68.868 0.177 0.000 1.072 245 T HN 1.361 nan 8.240 nan 0.000 0.538 246 A N -0.350 122.374 122.820 -0.161 0.000 2.209 246 A HA 0.210 4.530 4.320 -0.000 0.000 0.212 246 A C 1.501 178.952 177.584 -0.221 0.000 1.158 246 A CA 0.389 52.290 52.037 -0.227 0.000 0.742 246 A CB -1.109 17.692 19.000 -0.333 0.000 0.790 246 A HN 0.740 nan 8.150 nan 0.000 0.472 247 F N 0.156 120.143 119.950 0.062 0.000 2.615 247 F HA 0.058 4.585 4.527 -0.000 0.000 0.297 247 F C 1.988 177.844 175.800 0.093 0.000 1.124 247 F CA 0.479 58.531 58.000 0.086 0.000 1.451 247 F CB -0.347 38.716 39.000 0.106 0.000 1.103 247 F HN 0.312 nan 8.300 nan 0.000 0.569 248 E N 0.260 120.586 120.200 0.210 0.000 2.095 248 E HA -0.255 4.095 4.350 -0.000 0.000 0.212 248 E C 2.275 178.915 176.600 0.066 0.000 1.044 248 E CA 1.470 57.943 56.400 0.121 0.000 0.857 248 E CB -0.723 29.015 29.700 0.064 0.000 0.764 248 E HN 0.437 nan 8.360 nan 0.000 0.462 249 G N 0.608 109.442 108.800 0.056 0.000 3.181 249 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 249 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 249 G C 0.261 175.200 174.900 0.065 0.000 1.182 249 G CA -0.233 44.885 45.100 0.029 0.000 0.791 249 G HN -0.091 nan 8.290 nan 0.000 0.537 250 K N 1.118 121.601 120.400 0.137 0.000 2.098 250 K HA 0.350 4.670 4.320 -0.000 0.000 0.257 250 K C 0.696 177.446 176.600 0.250 0.000 0.999 250 K CA -0.353 56.045 56.287 0.186 0.000 0.924 250 K CB 1.400 34.052 32.500 0.252 0.000 1.028 250 K HN 0.204 nan 8.250 nan 0.000 0.466 251 S N 0.521 116.357 115.700 0.227 0.000 2.614 251 S HA 0.092 4.562 4.470 -0.000 0.000 0.265 251 S C 1.267 176.056 174.600 0.316 0.000 1.303 251 S CA -0.658 57.713 58.200 0.285 0.000 1.000 251 S CB 0.595 63.909 63.200 0.190 0.000 0.935 251 S HN 0.490 nan 8.310 nan 0.000 0.551 252 L N 1.180 122.592 121.223 0.314 0.000 2.012 252 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 252 L C 2.335 179.189 176.870 -0.027 0.000 1.073 252 L CA 2.031 56.878 54.840 0.012 0.000 0.748 252 L CB -1.363 40.670 42.059 -0.043 0.000 0.891 252 L HN 0.857 nan 8.230 nan 0.000 0.431 253 E N -0.396 119.811 120.200 0.012 0.000 2.110 253 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 253 E C 2.113 178.676 176.600 -0.062 0.000 0.988 253 E CA 1.431 57.761 56.400 -0.116 0.000 0.804 253 E CB -0.180 29.474 29.700 -0.078 0.000 0.745 253 E HN 0.575 nan 8.360 nan 0.000 0.458 254 E N 0.157 120.377 120.200 0.033 0.000 2.072 254 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 254 E C 2.040 178.701 176.600 0.101 0.000 0.985 254 E CA 0.827 57.269 56.400 0.071 0.000 0.801 254 E CB -0.101 29.668 29.700 0.115 0.000 0.750 254 E HN 0.287 nan 8.360 nan 0.000 0.452 255 I N 0.947 121.573 120.570 0.093 0.000 2.179 255 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 255 I C 2.339 178.427 176.117 -0.048 0.000 1.088 255 I CA 1.016 62.340 61.300 0.039 0.000 1.357 255 I CB -0.248 37.699 38.000 -0.090 0.000 1.051 255 I HN 0.113 nan 8.210 nan 0.000 0.409 256 I N 0.514 121.015 120.570 -0.115 0.000 2.264 256 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 256 I C 2.339 178.501 176.117 0.076 0.000 1.111 256 I CA 1.528 62.750 61.300 -0.130 0.000 1.382 256 I CB -0.373 37.435 38.000 -0.321 0.000 1.060 256 I HN 0.180 nan 8.210 nan 0.000 0.418 257 R N 0.163 120.673 120.500 0.017 0.000 2.313 257 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 257 R C 1.271 177.617 176.300 0.077 0.000 0.958 257 R CA 0.927 57.046 56.100 0.032 0.000 1.047 257 R CB 0.074 30.363 30.300 -0.018 0.000 0.955 257 R HN 0.381 nan 8.270 nan 0.000 0.481 258 S N -1.424 114.362 115.700 0.143 0.000 2.937 258 S HA 0.156 4.626 4.470 -0.000 0.000 0.252 258 S C 0.079 174.863 174.600 0.306 0.000 1.022 258 S CA -0.647 57.675 58.200 0.204 0.000 1.079 258 S CB 0.541 63.888 63.200 0.244 0.000 1.035 258 S HN 0.102 nan 8.310 nan 0.000 0.594 259 S N 0.765 116.594 115.700 0.216 0.000 2.709 259 S HA 0.866 5.336 4.470 -0.000 0.000 0.302 259 S C -0.812 173.869 174.600 0.134 0.000 1.127 259 S CA -0.668 57.639 58.200 0.178 0.000 0.905 259 S CB 2.023 65.139 63.200 -0.140 0.000 1.151 259 S HN 0.649 nan 8.310 nan 0.000 0.510 260 E N -0.663 119.607 120.200 0.117 0.000 2.435 260 E HA 0.645 4.995 4.350 -0.000 0.000 0.272 260 E C 0.502 177.171 176.600 0.115 0.000 1.031 260 E CA -0.959 55.462 56.400 0.034 0.000 0.872 260 E CB 0.320 30.006 29.700 -0.024 0.000 1.588 260 E HN 1.471 nan 8.360 nan 0.000 0.460 261 G N -0.245 108.606 108.800 0.086 0.000 2.594 261 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.297 261 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.297 261 G C 0.907 175.901 174.900 0.157 0.000 1.273 261 G CA 0.894 46.061 45.100 0.112 0.000 0.974 261 G HN 1.146 nan 8.290 nan 0.000 0.552 262 G N -1.109 107.765 108.800 0.123 0.000 2.440 262 G HA2 0.034 3.994 3.960 -0.000 0.000 0.218 262 G HA3 0.034 3.994 3.960 -0.000 0.000 0.218 262 G C 1.910 176.860 174.900 0.083 0.000 1.154 262 G CA 2.491 47.660 45.100 0.116 0.000 0.767 262 G HN 1.278 nan 8.290 nan 0.000 0.552 263 V N 0.328 120.265 119.914 0.039 0.000 2.332 263 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 263 V C 2.314 178.350 176.094 -0.096 0.000 1.055 263 V CA 1.971 64.224 62.300 -0.079 0.000 1.038 263 V CB -0.614 31.061 31.823 -0.246 0.000 0.651 263 V HN 0.411 nan 8.190 nan 0.000 0.450 264 F N 1.736 121.607 119.950 -0.132 0.000 2.075 264 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 264 F C 2.385 178.147 175.800 -0.063 0.000 1.113 264 F CA 2.018 59.949 58.000 -0.115 0.000 1.218 264 F CB -0.401 38.556 39.000 -0.072 0.000 0.984 264 F HN 0.176 nan 8.300 nan 0.000 0.472 265 N N 0.955 119.732 118.700 0.127 0.000 2.094 265 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 265 N C 1.393 176.847 175.510 -0.093 0.000 1.023 265 N CA 1.965 55.061 53.050 0.076 0.000 0.857 265 N CB -0.905 37.727 38.487 0.242 0.000 1.013 265 N HN 0.458 nan 8.380 nan 0.000 0.426 266 N N 0.557 119.237 118.700 -0.034 0.000 2.135 266 N HA 0.020 4.760 4.740 -0.000 0.000 0.186 266 N C 1.795 177.191 175.510 -0.189 0.000 1.027 266 N CA 1.255 54.297 53.050 -0.013 0.000 0.849 266 N CB -0.199 38.341 38.487 0.089 0.000 1.002 266 N HN 0.214 nan 8.380 nan 0.000 0.425 267 A N 0.986 123.646 122.820 -0.267 0.000 1.877 267 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 267 A C 2.287 179.648 177.584 -0.372 0.000 1.186 267 A CA 1.873 53.705 52.037 -0.341 0.000 0.620 267 A CB -1.147 17.627 19.000 -0.377 0.000 0.822 267 A HN 0.332 nan 8.150 nan 0.000 0.443 268 A N -0.632 121.846 122.820 -0.571 0.000 1.877 268 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 268 A C 1.952 179.328 177.584 -0.347 0.000 1.186 268 A CA 1.697 53.395 52.037 -0.565 0.000 0.620 268 A CB -0.469 17.957 19.000 -0.956 0.000 0.822 268 A HN 0.472 nan 8.150 nan 0.000 0.443 269 E N -0.125 119.823 120.200 -0.421 0.000 2.153 269 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 269 E C 2.179 178.624 176.600 -0.257 0.000 0.988 269 E CA 1.160 57.267 56.400 -0.488 0.000 0.811 269 E CB -0.402 28.491 29.700 -1.345 0.000 0.746 269 E HN 0.419 nan 8.360 nan 0.000 0.466 270 V N -0.006 119.802 119.914 -0.178 0.000 2.295 270 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 270 V C 2.016 178.184 176.094 0.124 0.000 1.049 270 V CA 1.879 64.224 62.300 0.075 0.000 1.024 270 V CB -0.592 31.241 31.823 0.017 0.000 0.648 270 V HN 0.369 nan 8.190 nan 0.000 0.447 271 W N 1.360 122.576 121.300 -0.141 0.000 2.355 271 W HA -0.161 4.499 4.660 -0.000 0.000 0.309 271 W C 2.445 178.892 176.519 -0.120 0.000 1.206 271 W CA 1.821 59.108 57.345 -0.097 0.000 1.284 271 W CB -0.260 29.096 29.460 -0.174 0.000 1.145 271 W HN 0.236 nan 8.180 nan 0.000 0.502 272 N N -0.474 118.253 118.700 0.044 0.000 2.104 272 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 272 N C 1.282 176.433 175.510 -0.598 0.000 1.024 272 N CA 2.162 54.955 53.050 -0.428 0.000 0.853 272 N CB -1.082 36.652 38.487 -1.254 0.000 1.008 272 N HN 0.358 nan 8.380 nan 0.000 0.424 273 H N -0.233 118.555 119.070 -0.471 0.000 2.357 273 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 273 H C 1.961 176.984 175.328 -0.509 0.000 1.082 273 H CA 1.636 57.326 56.048 -0.596 0.000 1.342 273 H CB -0.380 28.748 29.762 -1.057 0.000 1.389 273 H HN 0.143 nan 8.280 nan 0.000 0.511 274 T N 0.377 114.894 114.554 -0.062 0.000 2.788 274 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 274 T C 1.726 176.377 174.700 -0.081 0.000 1.044 274 T CA 1.279 63.469 62.100 0.150 0.000 1.139 274 T CB -0.432 68.507 68.868 0.118 0.000 0.867 274 T HN 0.259 nan 8.240 nan 0.000 0.454 275 F N 0.551 120.247 119.950 -0.422 0.000 2.146 275 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 275 F C 2.166 177.902 175.800 -0.107 0.000 1.096 275 F CA 0.990 58.789 58.000 -0.336 0.000 1.275 275 F CB -0.337 38.307 39.000 -0.593 0.000 1.008 275 F HN 0.147 nan 8.300 nan 0.000 0.480 276 Y N -0.264 119.941 120.300 -0.157 0.000 2.128 276 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 276 Y C 1.966 177.755 175.900 -0.185 0.000 1.154 276 Y CA 1.852 59.841 58.100 -0.186 0.000 1.149 276 Y CB -1.190 37.085 38.460 -0.308 0.000 0.976 276 Y HN 0.188 nan 8.280 nan 0.000 0.505 277 W N 0.711 121.961 121.300 -0.083 0.000 2.342 277 W HA -0.226 4.434 4.660 -0.000 0.000 0.297 277 W C 2.202 178.563 176.519 -0.264 0.000 1.213 277 W CA 0.752 57.992 57.345 -0.174 0.000 1.251 277 W CB -0.412 28.988 29.460 -0.099 0.000 1.136 277 W HN 0.057 nan 8.180 nan 0.000 0.526 278 N N -0.417 118.098 118.700 -0.309 0.000 2.459 278 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 278 N C 1.172 176.242 175.510 -0.734 0.000 1.046 278 N CA 1.060 53.642 53.050 -0.781 0.000 0.904 278 N CB -0.434 37.047 38.487 -1.677 0.000 0.964 278 N HN 0.167 nan 8.380 nan 0.000 0.444 279 C N 0.719 119.763 119.300 -0.428 0.000 2.522 279 C HA 0.221 4.681 4.460 -0.000 0.000 0.271 279 C C 1.143 175.972 174.990 -0.267 0.000 1.425 279 C CA -0.172 58.740 59.018 -0.177 0.000 1.751 279 C CB -1.147 26.564 27.740 -0.048 0.000 1.775 279 C HN 0.195 nan 8.230 nan 0.000 0.557 280 L N 0.161 121.240 121.223 -0.240 0.000 2.319 280 L HA 0.827 5.167 4.340 -0.000 0.000 0.267 280 L C -0.152 176.572 176.870 -0.243 0.000 1.011 280 L CA -0.234 54.441 54.840 -0.275 0.000 0.818 280 L CB 1.298 43.214 42.059 -0.239 0.000 1.316 280 L HN 0.042 nan 8.230 nan 0.000 0.432 281 A N 1.618 124.224 122.820 -0.356 0.000 2.590 281 A HA 0.744 5.064 4.320 -0.000 0.000 0.294 281 A C -2.995 174.405 177.584 -0.307 0.000 1.046 281 A CA -0.882 50.939 52.037 -0.360 0.000 0.684 281 A CB 1.560 20.469 19.000 -0.151 0.000 1.279 281 A HN 0.386 nan 8.150 nan 0.000 0.415 282 P HA 0.318 nan 4.420 nan 0.000 0.279 282 P C -0.312 176.941 177.300 -0.078 0.000 1.252 282 P CA 0.026 63.036 63.100 -0.150 0.000 0.811 282 P CB 0.289 31.911 31.700 -0.131 0.000 1.035 283 N N -1.469 117.210 118.700 -0.034 0.000 2.727 283 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 283 N C 0.185 175.686 175.510 -0.014 0.000 1.048 283 N CA 0.455 53.499 53.050 -0.011 0.000 0.714 283 N CB -1.242 37.240 38.487 -0.007 0.000 0.959 283 N HN 0.625 nan 8.380 nan 0.000 0.544 284 A N -0.316 122.484 122.820 -0.032 0.000 3.891 284 A HA 0.970 5.290 4.320 -0.000 0.000 0.173 284 A C 1.155 178.737 177.584 -0.004 0.000 0.735 284 A CA 0.357 52.379 52.037 -0.025 0.000 0.892 284 A CB 0.054 18.996 19.000 -0.097 0.000 1.601 284 A HN 1.031 nan 8.150 nan 0.000 0.796 285 G N -1.660 107.118 108.800 -0.036 0.000 2.569 285 G HA2 0.407 4.367 3.960 -0.000 0.000 0.259 285 G HA3 0.407 4.367 3.960 -0.000 0.000 0.259 285 G C 1.563 176.633 174.900 0.284 0.000 1.263 285 G CA 0.939 46.071 45.100 0.053 0.000 0.928 285 G HN 2.977 nan 8.290 nan 0.000 0.572 286 G N -1.210 107.732 108.800 0.238 0.000 2.598 286 G HA2 0.094 4.054 3.960 -0.000 0.000 0.244 286 G HA3 0.094 4.054 3.960 -0.000 0.000 0.244 286 G C -0.116 174.843 174.900 0.098 0.000 1.302 286 G CA 0.906 46.096 45.100 0.151 0.000 0.903 286 G HN 1.511 nan 8.290 nan 0.000 0.575 287 E N 1.837 121.883 120.200 -0.256 0.000 2.216 287 E HA 0.473 4.823 4.350 -0.000 0.000 0.279 287 E C -1.865 174.155 176.600 -0.967 0.000 0.997 287 E CA -1.426 54.467 56.400 -0.846 0.000 0.817 287 E CB 1.751 31.009 29.700 -0.737 0.000 1.096 287 E HN 0.485 nan 8.360 nan 0.000 0.393 288 P HA 0.036 nan 4.420 nan 0.000 0.274 288 P C -0.458 176.447 177.300 -0.658 0.000 1.256 288 P CA -0.217 62.139 63.100 -1.240 0.000 0.795 288 P CB 0.969 31.715 31.700 -1.590 0.000 1.038 289 T N -4.372 109.945 114.554 -0.396 0.000 2.831 289 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 289 T C 0.588 175.186 174.700 -0.170 0.000 1.070 289 T CA 0.057 62.008 62.100 -0.247 0.000 1.010 289 T CB 1.004 69.771 68.868 -0.168 0.000 1.264 289 T HN 0.765 nan 8.240 nan 0.000 0.532 290 G N 1.333 110.063 108.800 -0.118 0.000 2.582 290 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.288 290 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.288 290 G C 0.818 175.675 174.900 -0.072 0.000 1.247 290 G CA 0.516 45.570 45.100 -0.077 0.000 0.972 290 G HN 0.868 nan 8.290 nan 0.000 0.557 291 K N -0.247 120.126 120.400 -0.045 0.000 2.074 291 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 291 K C 2.815 179.393 176.600 -0.038 0.000 1.048 291 K CA 1.672 57.940 56.287 -0.031 0.000 0.926 291 K CB -1.032 31.462 32.500 -0.010 0.000 0.713 291 K HN 0.393 nan 8.250 nan 0.000 0.444 292 V N 1.573 121.457 119.914 -0.049 0.000 2.295 292 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 292 V C 2.515 178.534 176.094 -0.125 0.000 1.049 292 V CA 1.980 64.244 62.300 -0.060 0.000 1.024 292 V CB -0.818 30.977 31.823 -0.046 0.000 0.648 292 V HN 0.320 nan 8.190 nan 0.000 0.447 293 A N -0.324 122.380 122.820 -0.192 0.000 1.908 293 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 293 A C 2.142 179.669 177.584 -0.094 0.000 1.181 293 A CA 2.072 53.984 52.037 -0.208 0.000 0.627 293 A CB -0.501 18.347 19.000 -0.254 0.000 0.818 293 A HN 0.651 nan 8.150 nan 0.000 0.445 294 E N -0.298 119.859 120.200 -0.071 0.000 2.072 294 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 294 E C 2.297 178.888 176.600 -0.016 0.000 0.985 294 E CA 0.961 57.339 56.400 -0.037 0.000 0.801 294 E CB -0.286 29.393 29.700 -0.034 0.000 0.750 294 E HN 0.622 nan 8.360 nan 0.000 0.452 295 A N 1.094 123.905 122.820 -0.015 0.000 1.898 295 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 295 A C 2.178 179.779 177.584 0.028 0.000 1.181 295 A CA 0.923 52.960 52.037 0.001 0.000 0.620 295 A CB -0.496 18.510 19.000 0.011 0.000 0.819 295 A HN 0.130 nan 8.150 nan 0.000 0.442 296 I N -0.291 120.309 120.570 0.050 0.000 2.226 296 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 296 I C 2.950 179.206 176.117 0.230 0.000 1.100 296 I CA 1.020 62.425 61.300 0.175 0.000 1.374 296 I CB -0.298 37.712 38.000 0.017 0.000 1.057 296 I HN 0.372 nan 8.210 nan 0.000 0.413 297 A N 0.645 123.534 122.820 0.115 0.000 1.933 297 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 297 A C 2.503 180.126 177.584 0.065 0.000 1.175 297 A CA 1.778 53.877 52.037 0.103 0.000 0.628 297 A CB -0.679 18.351 19.000 0.049 0.000 0.814 297 A HN 0.434 nan 8.150 nan 0.000 0.444 298 A N -0.943 121.888 122.820 0.019 0.000 1.929 298 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 298 A C 2.329 179.868 177.584 -0.076 0.000 1.176 298 A CA 1.852 53.877 52.037 -0.020 0.000 0.628 298 A CB -0.499 18.484 19.000 -0.028 0.000 0.816 298 A HN 0.428 nan 8.150 nan 0.000 0.444 299 S N -1.598 114.008 115.700 -0.156 0.000 2.478 299 S HA 0.170 4.640 4.470 -0.000 0.000 0.222 299 S C 0.795 175.000 174.600 -0.658 0.000 1.008 299 S CA 0.648 58.581 58.200 -0.446 0.000 0.928 299 S CB -0.198 62.603 63.200 -0.665 0.000 0.781 299 S HN 0.563 nan 8.310 nan 0.000 0.518 300 F N -0.196 119.813 119.950 0.098 0.000 2.767 300 F HA 0.416 4.943 4.527 -0.000 0.000 0.323 300 F C 1.778 177.630 175.800 0.087 0.000 1.091 300 F CA 0.184 58.259 58.000 0.125 0.000 1.192 300 F CB 0.432 39.564 39.000 0.219 0.000 1.056 300 F HN 0.241 nan 8.300 nan 0.000 0.571 301 G N 0.576 109.485 108.800 0.182 0.000 2.308 301 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.221 301 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.221 301 G C 0.274 175.247 174.900 0.122 0.000 1.032 301 G CA 0.168 45.341 45.100 0.122 0.000 0.623 301 G HN 0.900 nan 8.290 nan 0.000 0.506 302 S N -1.773 114.031 115.700 0.174 0.000 2.645 302 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 302 S C 0.218 174.940 174.600 0.205 0.000 1.110 302 S CA 0.423 58.713 58.200 0.151 0.000 0.823 302 S CB 0.407 63.665 63.200 0.096 0.000 1.091 302 S HN 1.343 nan 8.310 nan 0.000 0.466 303 F N 1.978 121.948 119.950 0.033 0.000 2.146 303 F HA 0.211 4.738 4.527 -0.000 0.000 0.298 303 F C 2.520 178.330 175.800 0.017 0.000 1.096 303 F CA 2.177 60.191 58.000 0.023 0.000 1.275 303 F CB -0.938 38.009 39.000 -0.088 0.000 1.008 303 F HN 0.875 nan 8.300 nan 0.000 0.480 304 A N -0.009 122.758 122.820 -0.088 0.000 1.908 304 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 304 A C 2.144 179.595 177.584 -0.221 0.000 1.181 304 A CA 2.055 53.960 52.037 -0.219 0.000 0.627 304 A CB -1.096 17.857 19.000 -0.078 0.000 0.818 304 A HN 0.502 nan 8.150 nan 0.000 0.445 305 D N -1.249 119.107 120.400 -0.073 0.000 2.097 305 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 305 D C 1.721 177.976 176.300 -0.076 0.000 0.989 305 D CA 1.645 55.635 54.000 -0.017 0.000 0.827 305 D CB -0.290 40.575 40.800 0.108 0.000 0.966 305 D HN 0.494 nan 8.370 nan 0.000 0.456 306 F N 2.438 122.246 119.950 -0.238 0.000 2.095 306 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 306 F C 2.295 177.835 175.800 -0.432 0.000 1.104 306 F CA 1.587 59.283 58.000 -0.506 0.000 1.232 306 F CB -0.254 38.416 39.000 -0.551 0.000 0.987 306 F HN -0.255 nan 8.300 nan 0.000 0.475 307 K N 0.264 120.106 120.400 -0.929 0.000 2.063 307 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 307 K C 2.226 178.507 176.600 -0.533 0.000 1.048 307 K CA 1.388 57.010 56.287 -1.109 0.000 0.928 307 K CB -0.516 31.166 32.500 -1.364 0.000 0.713 307 K HN 0.382 nan 8.250 nan 0.000 0.442 308 A N 0.784 123.379 122.820 -0.376 0.000 1.898 308 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 308 A C 1.996 179.503 177.584 -0.129 0.000 1.181 308 A CA 1.360 53.284 52.037 -0.188 0.000 0.620 308 A CB -0.430 18.488 19.000 -0.137 0.000 0.819 308 A HN 0.450 nan 8.150 nan 0.000 0.442 309 Q N -1.939 117.763 119.800 -0.164 0.000 2.079 309 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 309 Q C 1.892 177.830 176.000 -0.102 0.000 0.974 309 Q CA 1.531 57.276 55.803 -0.096 0.000 0.840 309 Q CB -0.244 28.468 28.738 -0.044 0.000 0.898 309 Q HN 0.743 nan 8.270 nan 0.000 0.430 310 F N 0.928 120.653 119.950 -0.375 0.000 2.146 310 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 310 F C 2.229 177.962 175.800 -0.113 0.000 1.096 310 F CA 1.513 59.351 58.000 -0.271 0.000 1.275 310 F CB -0.175 38.561 39.000 -0.440 0.000 1.008 310 F HN -0.051 nan 8.300 nan 0.000 0.480 311 T N -0.420 114.249 114.554 0.192 0.000 2.652 311 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 311 T C 1.465 176.136 174.700 -0.047 0.000 1.039 311 T CA 1.876 64.050 62.100 0.123 0.000 1.153 311 T CB -0.533 68.441 68.868 0.177 0.000 0.863 311 T HN 0.332 nan 8.240 nan 0.000 0.428 312 D N 0.900 121.270 120.400 -0.051 0.000 2.104 312 D HA -0.054 4.586 4.640 -0.000 0.000 0.194 312 D C 2.224 178.470 176.300 -0.091 0.000 0.994 312 D CA 1.270 55.234 54.000 -0.060 0.000 0.830 312 D CB -0.319 40.457 40.800 -0.040 0.000 0.959 312 D HN 0.341 nan 8.370 nan 0.000 0.452 313 A N 0.422 123.165 122.820 -0.129 0.000 1.908 313 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 313 A C 2.366 179.828 177.584 -0.205 0.000 1.181 313 A CA 2.357 54.305 52.037 -0.149 0.000 0.627 313 A CB -1.123 17.770 19.000 -0.179 0.000 0.818 313 A HN 0.328 nan 8.150 nan 0.000 0.445 314 A N -0.146 122.480 122.820 -0.324 0.000 1.898 314 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 314 A C 2.117 179.572 177.584 -0.215 0.000 1.181 314 A CA 1.495 53.326 52.037 -0.345 0.000 0.620 314 A CB -0.598 18.111 19.000 -0.484 0.000 0.819 314 A HN 0.502 nan 8.150 nan 0.000 0.442 315 I N -0.827 119.644 120.570 -0.164 0.000 2.315 315 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 315 I C 1.898 177.978 176.117 -0.061 0.000 1.117 315 I CA 1.440 62.673 61.300 -0.112 0.000 1.404 315 I CB -0.184 37.767 38.000 -0.080 0.000 1.071 315 I HN 0.231 nan 8.210 nan 0.000 0.419 316 K N 0.458 120.829 120.400 -0.049 0.000 2.417 316 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 316 K C 0.458 177.076 176.600 0.030 0.000 1.023 316 K CA -0.153 56.137 56.287 0.004 0.000 1.122 316 K CB -0.153 32.345 32.500 -0.005 0.000 0.850 316 K HN 0.078 nan 8.250 nan 0.000 0.521 317 N N 1.640 120.329 118.700 -0.019 0.000 2.421 317 N HA -0.048 4.692 4.740 -0.000 0.000 0.260 317 N C -1.043 174.478 175.510 0.018 0.000 1.173 317 N CA -0.210 52.835 53.050 -0.007 0.000 0.960 317 N CB -0.146 38.298 38.487 -0.072 0.000 1.273 317 N HN -0.049 nan 8.380 nan 0.000 0.497 318 F N 3.693 123.597 119.950 -0.078 0.000 2.578 318 F HA 0.332 4.859 4.527 -0.000 0.000 0.381 318 F C 1.480 177.208 175.800 -0.120 0.000 1.069 318 F CA 1.458 59.408 58.000 -0.084 0.000 1.231 318 F CB -0.093 38.868 39.000 -0.064 0.000 1.086 318 F HN 0.729 nan 8.300 nan 0.000 0.564 319 G N 3.525 111.839 108.800 -0.810 0.000 2.512 319 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.240 319 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.240 319 G C -0.612 173.972 174.900 -0.526 0.000 1.246 319 G CA -0.389 44.314 45.100 -0.663 0.000 0.919 319 G HN 0.855 nan 8.290 nan 0.000 0.577 320 S N 0.565 115.877 115.700 -0.646 0.000 2.586 320 S HA 0.772 5.242 4.470 -0.000 0.000 0.274 320 S C 0.749 174.903 174.600 -0.744 0.000 1.281 320 S CA 0.877 58.468 58.200 -1.015 0.000 1.035 320 S CB 1.156 63.224 63.200 -1.886 0.000 0.962 320 S HN 2.237 nan 8.310 nan 0.000 0.512 321 G N 0.762 109.179 108.800 -0.638 0.000 2.336 321 G HA2 0.442 4.402 3.960 -0.000 0.000 0.286 321 G HA3 0.442 4.402 3.960 -0.000 0.000 0.286 321 G C -2.604 172.146 174.900 -0.251 0.000 1.269 321 G CA -0.908 44.113 45.100 -0.132 0.000 0.873 321 G HN 0.564 nan 8.290 nan 0.000 0.494 322 W N -0.655 120.653 121.300 0.015 0.000 3.032 322 W HA 0.695 5.355 4.660 -0.000 0.000 0.335 322 W C -0.375 175.958 176.519 -0.309 0.000 1.154 322 W CA -0.583 56.618 57.345 -0.241 0.000 1.204 322 W CB 2.503 31.763 29.460 -0.333 0.000 1.416 322 W HN 0.496 nan 8.180 nan 0.000 0.521 323 T N 1.693 116.037 114.554 -0.351 0.000 2.824 323 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 323 T C -1.449 173.048 174.700 -0.339 0.000 0.993 323 T CA -0.449 61.456 62.100 -0.325 0.000 0.967 323 T CB 0.678 69.207 68.868 -0.566 0.000 0.960 323 T HN 0.248 nan 8.240 nan 0.000 0.441 324 W N 2.437 123.803 121.300 0.110 0.000 2.781 324 W HA 0.729 5.389 4.660 -0.000 0.000 0.345 324 W C -0.876 175.946 176.519 0.504 0.000 1.085 324 W CA -1.138 56.422 57.345 0.360 0.000 1.198 324 W CB 0.870 30.486 29.460 0.260 0.000 1.423 324 W HN 0.402 nan 8.180 nan 0.000 0.532 325 L N 4.204 125.971 121.223 0.906 0.000 2.296 325 L HA 0.828 5.168 4.340 -0.000 0.000 0.286 325 L C -0.516 176.700 176.870 0.577 0.000 1.023 325 L CA -0.894 54.411 54.840 0.775 0.000 0.812 325 L CB 0.639 43.142 42.059 0.741 0.000 1.223 325 L HN 0.388 nan 8.230 nan 0.000 0.421 326 V N 2.031 122.214 119.914 0.449 0.000 3.141 326 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 326 V C -0.905 175.325 176.094 0.227 0.000 1.157 326 V CA -1.050 61.424 62.300 0.289 0.000 1.041 326 V CB 1.838 33.765 31.823 0.174 0.000 1.071 326 V HN 0.860 nan 8.190 nan 0.000 0.441 327 K N 2.169 122.657 120.400 0.147 0.000 2.367 327 K HA 0.465 4.785 4.320 -0.000 0.000 0.263 327 K C -0.066 176.571 176.600 0.062 0.000 1.000 327 K CA -0.360 55.989 56.287 0.103 0.000 0.891 327 K CB 0.655 33.205 32.500 0.084 0.000 1.117 327 K HN 0.937 nan 8.250 nan 0.000 0.443 328 N N 0.643 119.374 118.700 0.052 0.000 2.371 328 N HA -0.081 4.659 4.740 -0.000 0.000 0.243 328 N C 0.990 176.508 175.510 0.012 0.000 1.287 328 N CA 0.009 53.074 53.050 0.026 0.000 0.911 328 N CB 0.725 39.227 38.487 0.024 0.000 1.142 328 N HN 0.653 nan 8.380 nan 0.000 0.451 329 S N -0.208 115.492 115.700 0.001 0.000 2.500 329 S HA -0.151 4.318 4.470 -0.000 0.000 0.239 329 S C 0.832 175.431 174.600 -0.001 0.000 0.989 329 S CA 1.084 59.283 58.200 -0.003 0.000 0.951 329 S CB -0.269 62.925 63.200 -0.009 0.000 0.759 329 S HN 0.724 nan 8.310 nan 0.000 0.523 330 D N 0.320 120.720 120.400 -0.001 0.000 2.340 330 D HA 0.257 4.897 4.640 -0.000 0.000 0.220 330 D C 1.422 177.720 176.300 -0.004 0.000 1.039 330 D CA 0.541 54.539 54.000 -0.003 0.000 0.866 330 D CB -0.730 40.067 40.800 -0.006 0.000 0.913 330 D HN 0.525 nan 8.370 nan 0.000 0.523 331 G N -0.075 108.725 108.800 0.001 0.000 2.176 331 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 331 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 331 G C 0.124 175.023 174.900 -0.003 0.000 0.979 331 G CA 0.227 45.328 45.100 0.002 0.000 0.641 331 G HN 0.490 nan 8.290 nan 0.000 0.530 332 K N 0.154 120.548 120.400 -0.010 0.000 2.110 332 K HA 0.719 5.039 4.320 -0.000 0.000 0.263 332 K C 0.590 177.180 176.600 -0.017 0.000 0.975 332 K CA -0.817 55.449 56.287 -0.035 0.000 0.895 332 K CB 1.562 34.028 32.500 -0.056 0.000 1.060 332 K HN 0.158 nan 8.250 nan 0.000 0.448 333 L N 1.627 122.820 121.223 -0.051 0.000 2.399 333 L HA 0.597 4.937 4.340 -0.000 0.000 0.266 333 L C 0.060 176.949 176.870 0.032 0.000 1.114 333 L CA -0.449 54.419 54.840 0.047 0.000 0.804 333 L CB 1.218 43.353 42.059 0.125 0.000 1.146 333 L HN 0.784 nan 8.230 nan 0.000 0.451 334 A N 2.974 125.981 122.820 0.312 0.000 2.609 334 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 334 A C -1.239 176.695 177.584 0.584 0.000 1.096 334 A CA -0.529 51.750 52.037 0.404 0.000 0.684 334 A CB 1.429 20.555 19.000 0.210 0.000 1.282 334 A HN 0.570 nan 8.150 nan 0.000 0.412 335 I N 1.234 122.128 120.570 0.540 0.000 2.378 335 I HA 0.567 4.737 4.170 -0.000 0.000 0.291 335 I C -0.519 175.767 176.117 0.281 0.000 0.992 335 I CA -0.890 60.673 61.300 0.438 0.000 1.154 335 I CB 1.850 40.062 38.000 0.353 0.000 1.315 335 I HN 0.624 nan 8.210 nan 0.000 0.448 336 V N 1.749 121.831 119.914 0.280 0.000 3.007 336 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 336 V C -0.452 175.814 176.094 0.287 0.000 1.120 336 V CA -0.396 62.035 62.300 0.218 0.000 0.980 336 V CB 1.919 33.841 31.823 0.164 0.000 1.033 336 V HN 0.625 nan 8.190 nan 0.000 0.429 337 S N 1.690 117.518 115.700 0.213 0.000 2.532 337 S HA 0.900 5.370 4.470 -0.000 0.000 0.301 337 S C -0.061 174.701 174.600 0.271 0.000 1.083 337 S CA -0.248 58.097 58.200 0.242 0.000 1.025 337 S CB 1.938 65.191 63.200 0.088 0.000 1.056 337 S HN 1.320 nan 8.310 nan 0.000 0.494 338 T N -1.196 113.588 114.554 0.383 0.000 2.916 338 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 338 T C -0.389 174.486 174.700 0.291 0.000 1.055 338 T CA -0.814 61.491 62.100 0.342 0.000 1.009 338 T CB 1.688 70.834 68.868 0.463 0.000 1.118 338 T HN 0.389 nan 8.240 nan 0.000 0.497 339 S N 0.863 116.697 115.700 0.223 0.000 2.489 339 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 339 S C 0.727 175.464 174.600 0.228 0.000 1.151 339 S CA -0.127 58.161 58.200 0.148 0.000 1.082 339 S CB -0.522 62.726 63.200 0.080 0.000 1.019 339 S HN 1.050 nan 8.310 nan 0.000 0.492 340 N N 1.858 120.643 118.700 0.142 0.000 1.629 340 N HA -0.346 4.394 4.740 -0.000 0.000 0.153 340 N C 0.965 176.956 175.510 0.802 0.000 0.652 340 N CA 1.432 54.680 53.050 0.330 0.000 1.156 340 N CB -1.497 37.137 38.487 0.246 0.000 1.324 340 N HN 0.774 nan 8.380 nan 0.000 0.449 341 A N 1.099 124.289 122.820 0.616 0.000 2.238 341 A HA 0.383 4.702 4.320 -0.000 0.000 0.210 341 A C 1.118 178.915 177.584 0.354 0.000 1.179 341 A CA 0.848 53.160 52.037 0.458 0.000 0.827 341 A CB -0.485 18.674 19.000 0.265 0.000 0.856 341 A HN 0.693 nan 8.150 nan 0.000 0.488 342 G N -0.310 108.754 108.800 0.438 0.000 2.368 342 G HA2 0.350 4.310 3.960 -0.000 0.000 0.233 342 G HA3 0.350 4.310 3.960 -0.000 0.000 0.233 342 G C 0.014 175.042 174.900 0.213 0.000 1.267 342 G CA 1.116 46.422 45.100 0.343 0.000 0.873 342 G HN 0.543 nan 8.290 nan 0.000 0.539 343 T N 1.924 116.478 114.554 0.000 0.000 2.932 343 T HA 0.535 4.885 4.350 -0.000 0.000 0.318 343 T C -2.131 172.231 174.700 -0.563 0.000 1.265 343 T CA -1.223 60.632 62.100 -0.409 0.000 1.036 343 T CB 2.132 70.711 68.868 -0.482 0.000 1.209 343 T HN 0.136 nan 8.240 nan 0.000 0.484 344 P HA 0.114 nan 4.420 nan 0.000 0.228 344 P C 1.565 178.566 177.300 -0.500 0.000 1.151 344 P CA 0.537 63.251 63.100 -0.645 0.000 0.770 344 P CB 0.033 31.285 31.700 -0.746 0.000 0.786 345 L N -0.914 119.942 121.223 -0.613 0.000 2.265 345 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 345 L C 1.851 178.534 176.870 -0.311 0.000 1.117 345 L CA 1.891 56.415 54.840 -0.526 0.000 0.782 345 L CB -1.326 40.274 42.059 -0.765 0.000 0.914 345 L HN 0.172 nan 8.230 nan 0.000 0.441 346 T N -4.486 109.928 114.554 -0.234 0.000 3.169 346 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 346 T C 0.745 175.369 174.700 -0.128 0.000 1.111 346 T CA 0.266 62.288 62.100 -0.131 0.000 1.010 346 T CB -0.451 68.374 68.868 -0.072 0.000 0.984 346 T HN 0.389 nan 8.240 nan 0.000 0.537 347 T N -1.082 113.378 114.554 -0.157 0.000 2.724 347 T HA 0.447 4.797 4.350 -0.000 0.000 0.274 347 T C -0.179 174.452 174.700 -0.114 0.000 0.984 347 T CA -0.245 61.782 62.100 -0.121 0.000 1.024 347 T CB 1.718 70.513 68.868 -0.123 0.000 1.320 347 T HN 0.069 nan 8.240 nan 0.000 0.555 348 D N -0.412 119.938 120.400 -0.083 0.000 2.368 348 D HA 0.324 4.964 4.640 -0.000 0.000 0.218 348 D C 0.532 176.796 176.300 -0.060 0.000 1.112 348 D CA -0.437 53.523 54.000 -0.066 0.000 0.834 348 D CB -0.404 40.370 40.800 -0.043 0.000 0.953 348 D HN 0.753 nan 8.370 nan 0.000 0.505 349 A N -0.025 122.748 122.820 -0.079 0.000 2.303 349 A HA 0.573 4.893 4.320 -0.000 0.000 0.317 349 A C 0.091 177.628 177.584 -0.079 0.000 1.149 349 A CA -0.490 51.513 52.037 -0.057 0.000 0.822 349 A CB 0.765 19.735 19.000 -0.049 0.000 1.131 349 A HN 0.086 nan 8.150 nan 0.000 0.493 350 T N 4.395 118.935 114.554 -0.023 0.000 2.744 350 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 350 T C -2.629 172.096 174.700 0.042 0.000 0.957 350 T CA -0.760 61.336 62.100 -0.006 0.000 1.002 350 T CB 0.884 69.775 68.868 0.038 0.000 0.919 350 T HN 0.393 nan 8.240 nan 0.000 0.468 351 P HA 0.197 nan 4.420 nan 0.000 0.271 351 P C -0.038 177.485 177.300 0.372 0.000 1.220 351 P CA -0.278 62.887 63.100 0.108 0.000 0.768 351 P CB 0.680 32.262 31.700 -0.196 0.000 0.848 352 L N 3.426 124.955 121.223 0.509 0.000 2.624 352 L HA 0.408 4.748 4.340 -0.000 0.000 0.222 352 L C 0.196 177.383 176.870 0.528 0.000 1.046 352 L CA 0.758 55.867 54.840 0.449 0.000 0.872 352 L CB -0.324 41.927 42.059 0.320 0.000 1.190 352 L HN 0.274 nan 8.230 nan 0.000 0.487 353 L N -2.121 119.521 121.223 0.699 0.000 2.556 353 L HA 0.659 4.999 4.340 -0.000 0.000 0.257 353 L C -0.925 176.409 176.870 0.772 0.000 0.955 353 L CA 0.126 55.334 54.840 0.613 0.000 0.850 353 L CB 2.164 44.449 42.059 0.376 0.000 1.398 353 L HN -0.104 nan 8.230 nan 0.000 0.412 354 T N 2.000 116.931 114.554 0.627 0.000 2.868 354 T HA 0.721 5.071 4.350 -0.000 0.000 0.306 354 T C -2.166 172.712 174.700 0.297 0.000 1.224 354 T CA -0.279 62.013 62.100 0.320 0.000 1.012 354 T CB 1.609 70.358 68.868 -0.198 0.000 1.221 354 T HN 0.777 nan 8.240 nan 0.000 0.499 355 V N 2.919 122.819 119.914 -0.023 0.000 2.623 355 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 355 V C -1.202 174.666 176.094 -0.377 0.000 1.054 355 V CA -0.764 61.380 62.300 -0.260 0.000 0.882 355 V CB 1.867 33.134 31.823 -0.927 0.000 1.002 355 V HN 0.985 nan 8.190 nan 0.000 0.424 356 D N 4.418 124.430 120.400 -0.648 0.000 2.339 356 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 356 D C 0.689 176.636 176.300 -0.589 0.000 1.214 356 D CA 0.248 53.462 54.000 -1.309 0.000 0.877 356 D CB 1.770 41.474 40.800 -1.827 0.000 1.111 356 D HN 0.553 nan 8.370 nan 0.000 0.478 357 V N 1.544 121.137 119.914 -0.534 0.000 3.271 357 V HA 0.371 4.491 4.120 -0.000 0.000 0.327 357 V C 0.277 176.253 176.094 -0.197 0.000 1.389 357 V CA -0.992 61.194 62.300 -0.191 0.000 1.156 357 V CB -1.135 30.578 31.823 -0.184 0.000 1.103 357 V HN 0.277 nan 8.190 nan 0.000 0.453 358 W N 1.656 122.532 121.300 -0.706 0.000 2.181 358 W HA 0.322 4.982 4.660 -0.000 0.000 0.335 358 W C 1.575 177.577 176.519 -0.862 0.000 1.310 358 W CA 0.166 57.046 57.345 -0.775 0.000 1.226 358 W CB 0.483 29.264 29.460 -1.131 0.000 1.155 358 W HN 0.244 nan 8.180 nan 0.000 0.565 359 E N 0.712 120.566 120.200 -0.577 0.000 2.160 359 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 359 E C 2.003 178.112 176.600 -0.818 0.000 0.991 359 E CA 1.655 57.521 56.400 -0.890 0.000 0.810 359 E CB -0.259 29.076 29.700 -0.608 0.000 0.742 359 E HN 0.645 nan 8.360 nan 0.000 0.466 360 H N -0.683 118.114 119.070 -0.455 0.000 2.518 360 H HA 0.069 4.625 4.556 -0.000 0.000 0.289 360 H C 1.813 176.804 175.328 -0.563 0.000 1.051 360 H CA 0.838 56.606 56.048 -0.467 0.000 1.280 360 H CB -0.053 29.337 29.762 -0.620 0.000 1.380 360 H HN 0.121 nan 8.280 nan 0.000 0.566 361 A N 1.018 123.451 122.820 -0.646 0.000 2.066 361 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 361 A C 1.520 178.969 177.584 -0.226 0.000 1.157 361 A CA 1.071 52.875 52.037 -0.389 0.000 0.670 361 A CB -0.610 18.181 19.000 -0.349 0.000 0.804 361 A HN 0.783 nan 8.150 nan 0.000 0.453 362 Y N -7.601 112.472 120.300 -0.378 0.000 2.648 362 Y HA 0.376 4.926 4.550 -0.000 0.000 0.270 362 Y C 1.432 177.310 175.900 -0.036 0.000 1.043 362 Y CA -0.623 57.301 58.100 -0.293 0.000 1.238 362 Y CB -0.223 37.735 38.460 -0.837 0.000 1.385 362 Y HN -0.007 nan 8.280 nan 0.000 0.569 363 Y N 1.827 121.885 120.300 -0.404 0.000 2.207 363 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 363 Y C 2.082 177.938 175.900 -0.074 0.000 1.156 363 Y CA 2.142 60.115 58.100 -0.213 0.000 1.182 363 Y CB -0.185 38.096 38.460 -0.299 0.000 0.979 363 Y HN 0.238 nan 8.280 nan 0.000 0.521 364 I N -0.387 120.173 120.570 -0.016 0.000 2.286 364 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 364 I C 1.489 177.530 176.117 -0.127 0.000 1.115 364 I CA 1.668 62.938 61.300 -0.050 0.000 1.392 364 I CB -0.286 37.718 38.000 0.006 0.000 1.065 364 I HN 0.188 nan 8.210 nan 0.000 0.418 365 D N -0.748 119.570 120.400 -0.136 0.000 2.327 365 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 365 D C 1.069 176.889 176.300 -0.799 0.000 0.989 365 D CA 1.164 54.912 54.000 -0.420 0.000 0.873 365 D CB 0.281 40.840 40.800 -0.401 0.000 0.955 365 D HN 0.413 nan 8.370 nan 0.000 0.515 366 Y N -0.279 120.003 120.300 -0.030 0.000 2.610 366 Y HA 0.215 4.765 4.550 -0.000 0.000 0.254 366 Y C 1.022 176.841 175.900 -0.136 0.000 1.110 366 Y CA -0.602 57.484 58.100 -0.023 0.000 1.238 366 Y CB 0.713 39.222 38.460 0.081 0.000 1.322 366 Y HN -0.333 nan 8.280 nan 0.000 0.547 367 R N 0.685 120.986 120.500 -0.333 0.000 3.750 367 R HA -0.362 3.978 4.340 -0.000 0.000 0.495 367 R C 1.229 177.282 176.300 -0.412 0.000 0.241 367 R CA 1.895 57.449 56.100 -0.910 0.000 1.551 367 R CB -1.608 28.394 30.300 -0.497 0.000 0.956 367 R HN 0.669 nan 8.270 nan 0.000 0.584 368 N N 0.831 119.470 118.700 -0.102 0.000 2.520 368 N HA 0.064 4.804 4.740 -0.000 0.000 0.185 368 N C 0.700 176.298 175.510 0.146 0.000 1.068 368 N CA 1.093 54.247 53.050 0.173 0.000 0.911 368 N CB 0.019 38.588 38.487 0.136 0.000 0.961 368 N HN 0.600 nan 8.380 nan 0.000 0.446 369 A N 1.048 123.931 122.820 0.104 0.000 3.048 369 A HA 0.141 4.461 4.320 -0.000 0.000 0.264 369 A C 1.536 179.097 177.584 -0.037 0.000 1.796 369 A CA -0.522 51.557 52.037 0.070 0.000 1.445 369 A CB -0.724 18.348 19.000 0.119 0.000 1.074 369 A HN 0.401 nan 8.150 nan 0.000 0.621 370 R N 0.993 121.386 120.500 -0.178 0.000 2.117 370 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 370 R C -1.102 175.026 176.300 -0.286 0.000 1.143 370 R CA 1.979 57.761 56.100 -0.530 0.000 0.968 370 R CB -0.725 29.287 30.300 -0.481 0.000 0.863 370 R HN 0.437 nan 8.270 nan 0.000 0.444 371 P HA -0.044 nan 4.420 nan 0.000 0.220 371 P C 0.918 178.166 177.300 -0.086 0.000 1.148 371 P CA 1.650 64.691 63.100 -0.098 0.000 0.803 371 P CB -0.204 31.473 31.700 -0.039 0.000 0.782 372 G N -1.013 107.746 108.800 -0.068 0.000 2.408 372 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 372 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 372 G C 1.541 176.244 174.900 -0.329 0.000 1.150 372 G CA 0.438 45.528 45.100 -0.017 0.000 0.776 372 G HN 0.214 nan 8.290 nan 0.000 0.542 373 Y N 0.946 120.750 120.300 -0.826 0.000 2.181 373 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 373 Y C 2.417 178.075 175.900 -0.404 0.000 1.146 373 Y CA 0.859 58.361 58.100 -0.997 0.000 1.164 373 Y CB -0.304 37.696 38.460 -0.767 0.000 0.982 373 Y HN 0.052 nan 8.280 nan 0.000 0.515 374 L N 0.697 121.630 121.223 -0.483 0.000 2.083 374 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 374 L C 2.314 179.080 176.870 -0.173 0.000 1.083 374 L CA 1.954 56.518 54.840 -0.459 0.000 0.752 374 L CB -1.157 40.741 42.059 -0.268 0.000 0.899 374 L HN 0.408 nan 8.230 nan 0.000 0.433 375 E N -1.064 119.115 120.200 -0.035 0.000 2.058 375 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 375 E C 2.009 178.588 176.600 -0.034 0.000 0.997 375 E CA 1.132 57.573 56.400 0.068 0.000 0.801 375 E CB -0.035 29.652 29.700 -0.022 0.000 0.746 375 E HN 0.589 nan 8.360 nan 0.000 0.450 376 H N -1.031 118.026 119.070 -0.022 0.000 2.470 376 H HA -0.076 4.480 4.556 -0.000 0.000 0.289 376 H C 1.949 177.203 175.328 -0.122 0.000 1.033 376 H CA 0.794 56.850 56.048 0.014 0.000 1.331 376 H CB -0.094 29.812 29.762 0.240 0.000 1.414 376 H HN 0.200 nan 8.280 nan 0.000 0.545 377 F N 0.654 120.413 119.950 -0.317 0.000 2.126 377 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 377 F C 1.770 177.308 175.800 -0.437 0.000 1.096 377 F CA 1.320 59.026 58.000 -0.490 0.000 1.255 377 F CB -0.615 37.879 39.000 -0.843 0.000 0.997 377 F HN 0.023 nan 8.300 nan 0.000 0.479 378 W N 0.237 121.400 121.300 -0.228 0.000 2.392 378 W HA -0.060 4.599 4.660 -0.000 0.000 0.279 378 W C 2.469 178.814 176.519 -0.290 0.000 1.225 378 W CA 0.931 58.117 57.345 -0.266 0.000 1.233 378 W CB -0.637 28.795 29.460 -0.048 0.000 1.122 378 W HN 0.110 nan 8.180 nan 0.000 0.561 379 A N -0.405 122.312 122.820 -0.172 0.000 2.167 379 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 379 A C 1.703 179.085 177.584 -0.337 0.000 1.151 379 A CA 0.814 52.670 52.037 -0.301 0.000 0.735 379 A CB -0.464 18.118 19.000 -0.697 0.000 0.802 379 A HN 0.361 nan 8.150 nan 0.000 0.467 380 L N -0.607 120.375 121.223 -0.403 0.000 2.664 380 L HA 0.149 4.489 4.340 -0.000 0.000 0.233 380 L C 0.015 176.585 176.870 -0.500 0.000 1.113 380 L CA -0.277 54.335 54.840 -0.381 0.000 0.896 380 L CB 0.409 42.278 42.059 -0.317 0.000 1.163 380 L HN -0.012 nan 8.230 nan 0.000 0.497 381 V N 2.196 121.700 119.914 -0.683 0.000 2.539 381 V HA -0.138 3.982 4.120 -0.000 0.000 0.300 381 V C 0.549 176.184 176.094 -0.766 0.000 1.019 381 V CA 0.326 62.086 62.300 -0.900 0.000 1.160 381 V CB 0.144 31.238 31.823 -1.214 0.000 0.901 381 V HN 0.319 nan 8.190 nan 0.000 0.481 382 N N 4.818 123.176 118.700 -0.570 0.000 2.719 382 N HA 0.143 4.883 4.740 -0.000 0.000 0.243 382 N C 0.523 175.897 175.510 -0.226 0.000 1.104 382 N CA -0.318 52.554 53.050 -0.297 0.000 0.981 382 N CB 0.091 38.487 38.487 -0.153 0.000 1.290 382 N HN 0.665 nan 8.380 nan 0.000 0.513 383 W N 1.238 122.542 121.300 0.007 0.000 2.421 383 W HA -0.049 4.611 4.660 -0.000 0.000 0.270 383 W C 1.737 178.273 176.519 0.027 0.000 1.233 383 W CA -0.107 57.245 57.345 0.012 0.000 1.226 383 W CB 0.341 29.785 29.460 -0.027 0.000 1.121 383 W HN 0.444 nan 8.180 nan 0.000 0.579 384 E N -0.297 120.031 120.200 0.213 0.000 2.106 384 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 384 E C 1.835 178.545 176.600 0.183 0.000 0.984 384 E CA 1.087 57.586 56.400 0.165 0.000 0.806 384 E CB -0.826 28.947 29.700 0.122 0.000 0.750 384 E HN 0.352 nan 8.360 nan 0.000 0.458 385 F N 1.477 121.426 119.950 -0.001 0.000 2.163 385 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 385 F C 2.192 177.998 175.800 0.011 0.000 1.094 385 F CA 0.707 58.685 58.000 -0.037 0.000 1.290 385 F CB -0.363 38.554 39.000 -0.138 0.000 1.017 385 F HN -0.232 nan 8.300 nan 0.000 0.483 386 V N 0.707 120.621 119.914 -0.001 0.000 2.332 386 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 386 V C 2.789 178.907 176.094 0.040 0.000 1.055 386 V CA 1.818 64.120 62.300 0.003 0.000 1.038 386 V CB -1.731 30.238 31.823 0.244 0.000 0.651 386 V HN 0.455 nan 8.190 nan 0.000 0.450 387 A N -0.162 122.720 122.820 0.103 0.000 1.902 387 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 387 A C 2.361 179.964 177.584 0.032 0.000 1.181 387 A CA 2.228 54.310 52.037 0.077 0.000 0.623 387 A CB -0.499 18.555 19.000 0.089 0.000 0.818 387 A HN 0.545 nan 8.150 nan 0.000 0.443 388 K N -0.053 120.353 120.400 0.011 0.000 2.057 388 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 388 K C 1.764 178.344 176.600 -0.034 0.000 1.049 388 K CA 1.761 58.050 56.287 0.005 0.000 0.931 388 K CB -0.341 32.182 32.500 0.039 0.000 0.714 388 K HN 0.668 nan 8.250 nan 0.000 0.440 389 N N 0.523 119.142 118.700 -0.135 0.000 2.120 389 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 389 N C 1.745 177.268 175.510 0.021 0.000 1.024 389 N CA 0.970 53.974 53.050 -0.078 0.000 0.852 389 N CB -0.090 38.316 38.487 -0.135 0.000 1.003 389 N HN 0.086 nan 8.380 nan 0.000 0.424 390 L N 1.072 122.313 121.223 0.031 0.000 2.109 390 L HA 0.062 4.401 4.340 -0.000 0.000 0.207 390 L C 2.081 178.975 176.870 0.040 0.000 1.086 390 L CA 1.212 56.083 54.840 0.052 0.000 0.760 390 L CB -0.606 41.489 42.059 0.059 0.000 0.910 390 L HN 0.075 nan 8.230 nan 0.000 0.437 391 A N -0.162 122.678 122.820 0.033 0.000 2.015 391 A HA 0.247 4.567 4.320 -0.000 0.000 0.219 391 A C 1.647 179.252 177.584 0.035 0.000 1.163 391 A CA 0.778 52.834 52.037 0.031 0.000 0.646 391 A CB -1.086 17.933 19.000 0.031 0.000 0.806 391 A HN 0.531 nan 8.150 nan 0.000 0.448 392 A N 0.000 122.844 122.820 0.040 0.000 2.254 392 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 392 A CA 0.000 52.065 52.037 0.047 0.000 0.836 392 A CB 0.000 19.036 19.000 0.060 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486