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 1cz0_1_B DATA FIRST_RESID 202 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 202 A HA 0.000 nan 4.320 nan 0.000 0.244 202 A C 0.000 177.544 177.584 -0.067 0.000 1.274 202 A CA 0.000 51.815 52.037 -0.370 0.000 0.836 202 A CB 0.000 18.830 19.000 -0.283 0.000 0.831 203 L N 0.605 121.813 121.223 -0.025 0.000 2.526 203 L HA 0.236 4.575 4.340 -0.000 0.000 0.210 203 L C 1.471 178.348 176.870 0.012 0.000 1.048 203 L CA 1.401 56.259 54.840 0.030 0.000 0.852 203 L CB 0.419 42.508 42.059 0.050 0.000 1.128 203 L HN 0.833 nan 8.230 nan 0.000 0.482 204 T N -3.343 111.208 114.554 -0.005 0.000 2.899 204 T HA 0.049 4.398 4.350 -0.000 0.000 0.295 204 T C 0.845 175.532 174.700 -0.022 0.000 1.033 204 T CA -0.189 61.905 62.100 -0.009 0.000 1.084 204 T CB 1.075 69.937 68.868 -0.010 0.000 0.979 204 T HN 0.070 nan 8.240 nan 0.000 0.532 205 N N 1.450 120.137 118.700 -0.022 0.000 2.149 205 N HA -0.092 4.647 4.740 -0.000 0.000 0.188 205 N C 2.064 177.547 175.510 -0.045 0.000 1.019 205 N CA 1.549 54.579 53.050 -0.035 0.000 0.857 205 N CB -0.395 38.075 38.487 -0.028 0.000 0.997 205 N HN 0.824 nan 8.380 nan 0.000 0.426 206 A N -0.362 122.437 122.820 -0.035 0.000 2.066 206 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 206 A C 2.007 179.566 177.584 -0.041 0.000 1.157 206 A CA 0.885 52.900 52.037 -0.037 0.000 0.670 206 A CB -0.228 18.756 19.000 -0.026 0.000 0.804 206 A HN 0.362 nan 8.150 nan 0.000 0.453 207 Q N -0.667 119.108 119.800 -0.041 0.000 2.163 207 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 207 Q C 1.841 177.801 176.000 -0.066 0.000 0.954 207 Q CA 0.796 56.573 55.803 -0.044 0.000 0.851 207 Q CB -0.057 28.656 28.738 -0.041 0.000 0.928 207 Q HN 0.582 nan 8.270 nan 0.000 0.459 208 I N 0.836 121.356 120.570 -0.083 0.000 2.142 208 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 208 I C 2.198 178.216 176.117 -0.164 0.000 1.078 208 I CA 1.463 62.680 61.300 -0.139 0.000 1.343 208 I CB -1.120 36.799 38.000 -0.135 0.000 1.046 208 I HN 0.316 nan 8.210 nan 0.000 0.405 209 L N 0.752 121.899 121.223 -0.127 0.000 2.081 209 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 209 L C 2.781 179.589 176.870 -0.103 0.000 1.080 209 L CA 1.517 56.283 54.840 -0.122 0.000 0.754 209 L CB -0.856 41.149 42.059 -0.089 0.000 0.893 209 L HN 0.231 nan 8.230 nan 0.000 0.433 210 A N -0.460 122.315 122.820 -0.075 0.000 1.969 210 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 210 A C 2.313 179.878 177.584 -0.032 0.000 1.169 210 A CA 1.422 53.433 52.037 -0.043 0.000 0.635 210 A CB -0.565 18.421 19.000 -0.023 0.000 0.810 210 A HN 0.214 nan 8.150 nan 0.000 0.445 211 V N 0.042 119.913 119.914 -0.072 0.000 2.453 211 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 211 V C 2.332 178.358 176.094 -0.114 0.000 1.048 211 V CA 1.701 63.962 62.300 -0.064 0.000 1.049 211 V CB -0.542 31.138 31.823 -0.239 0.000 0.672 211 V HN 0.563 nan 8.190 nan 0.000 0.457 212 I N -0.042 120.398 120.570 -0.217 0.000 2.353 212 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 212 I C 2.188 178.254 176.117 -0.085 0.000 1.119 212 I CA 1.261 62.406 61.300 -0.258 0.000 1.417 212 I CB -0.360 37.444 38.000 -0.326 0.000 1.078 212 I HN 0.311 nan 8.210 nan 0.000 0.421 213 D N 0.560 120.923 120.400 -0.062 0.000 2.117 213 D HA -0.125 4.514 4.640 -0.000 0.000 0.198 213 D C 2.393 178.699 176.300 0.010 0.000 0.982 213 D CA 1.794 55.777 54.000 -0.030 0.000 0.828 213 D CB -0.128 40.650 40.800 -0.037 0.000 0.967 213 D HN 0.326 nan 8.370 nan 0.000 0.464 214 S N -0.529 115.200 115.700 0.049 0.000 2.402 214 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 214 S C 2.000 176.658 174.600 0.097 0.000 1.021 214 S CA 0.435 58.689 58.200 0.089 0.000 0.974 214 S CB -0.869 62.423 63.200 0.153 0.000 0.800 214 S HN 0.456 nan 8.310 nan 0.000 0.484 215 W N 2.631 123.823 121.300 -0.180 0.000 2.354 215 W HA -0.057 4.603 4.660 -0.000 0.000 0.315 215 W C 2.165 178.501 176.519 -0.306 0.000 1.206 215 W CA 1.749 58.836 57.345 -0.430 0.000 1.290 215 W CB -0.266 28.791 29.460 -0.672 0.000 1.152 215 W HN 0.292 nan 8.180 nan 0.000 0.489 216 E N -0.089 120.166 120.200 0.092 0.000 2.085 216 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 216 E C 1.878 178.317 176.600 -0.268 0.000 0.994 216 E CA 1.764 58.098 56.400 -0.110 0.000 0.801 216 E CB -0.425 29.270 29.700 -0.009 0.000 0.743 216 E HN 0.316 nan 8.360 nan 0.000 0.453 217 E N 0.681 120.787 120.200 -0.156 0.000 2.058 217 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 217 E C 1.938 178.428 176.600 -0.184 0.000 0.997 217 E CA 2.167 58.487 56.400 -0.134 0.000 0.801 217 E CB -0.284 29.382 29.700 -0.057 0.000 0.746 217 E HN 0.074 nan 8.360 nan 0.000 0.450 218 T N -0.247 114.178 114.554 -0.214 0.000 2.812 218 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 218 T C 1.885 176.214 174.700 -0.618 0.000 1.042 218 T CA 1.210 63.176 62.100 -0.223 0.000 1.140 218 T CB -0.283 68.587 68.868 0.004 0.000 0.870 218 T HN 0.033 nan 8.240 nan 0.000 0.445 219 V N 1.593 120.886 119.914 -1.036 0.000 2.594 219 V HA -0.054 4.066 4.120 -0.000 0.000 0.253 219 V C 2.737 178.305 176.094 -0.877 0.000 1.069 219 V CA 1.723 63.012 62.300 -1.685 0.000 1.082 219 V CB -1.199 29.616 31.823 -1.680 0.000 0.680 219 V HN 0.598 nan 8.190 nan 0.000 0.469 220 G N -1.233 107.256 108.800 -0.519 0.000 2.708 220 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.210 220 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.210 220 G C 1.329 176.219 174.900 -0.016 0.000 1.141 220 G CA 0.234 45.211 45.100 -0.206 0.000 0.788 220 G HN 0.456 nan 8.290 nan 0.000 0.531 221 Q N -0.545 119.198 119.800 -0.095 0.000 2.246 221 Q HA 0.268 4.607 4.340 -0.000 0.000 0.222 221 Q C 0.456 176.535 176.000 0.133 0.000 0.851 221 Q CA -0.455 55.357 55.803 0.015 0.000 0.945 221 Q CB 0.308 29.049 28.738 0.005 0.000 1.122 221 Q HN 0.575 nan 8.270 nan 0.000 0.508 222 F N 2.658 122.557 119.950 -0.084 0.000 2.553 222 F HA 0.074 4.600 4.527 -0.000 0.000 0.356 222 F C -1.475 174.245 175.800 -0.133 0.000 1.142 222 F CA -1.962 55.960 58.000 -0.130 0.000 1.322 222 F CB 0.318 39.220 39.000 -0.163 0.000 1.126 222 F HN -0.127 nan 8.300 nan 0.000 0.599 223 P HA -0.025 nan 4.420 nan 0.000 0.265 223 P C -0.787 176.422 177.300 -0.152 0.000 1.193 223 P CA 0.036 63.093 63.100 -0.072 0.000 0.765 223 P CB 0.543 32.199 31.700 -0.074 0.000 0.823 224 V N 5.813 125.569 119.914 -0.262 0.000 2.368 224 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 224 V C 0.347 176.315 176.094 -0.210 0.000 1.045 224 V CA -0.221 61.841 62.300 -0.396 0.000 0.899 224 V CB 0.366 31.845 31.823 -0.574 0.000 1.006 224 V HN 0.372 nan 8.190 nan 0.000 0.470 225 I N 4.075 124.553 120.570 -0.153 0.000 2.354 225 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 225 I C 0.609 176.557 176.117 -0.283 0.000 0.989 225 I CA -0.174 61.011 61.300 -0.192 0.000 1.188 225 I CB 1.701 39.599 38.000 -0.171 0.000 1.342 225 I HN 0.436 nan 8.210 nan 0.000 0.457 226 T N 6.177 120.546 114.554 -0.307 0.000 2.794 226 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 226 T C -0.146 174.170 174.700 -0.641 0.000 0.949 226 T CA 0.000 61.892 62.100 -0.347 0.000 1.101 226 T CB 0.093 68.844 68.868 -0.194 0.000 0.905 226 T HN 0.289 nan 8.240 nan 0.000 0.516 227 H N 2.724 121.598 119.070 -0.327 0.000 2.744 227 H HA 0.251 4.807 4.556 -0.000 0.000 0.339 227 H C -0.255 174.845 175.328 -0.380 0.000 1.004 227 H CA -0.599 55.286 56.048 -0.272 0.000 1.257 227 H CB 0.986 30.681 29.762 -0.111 0.000 1.552 227 H HN 0.612 nan 8.280 nan 0.000 0.522 228 H N 2.439 121.551 119.070 0.071 0.000 2.527 228 H HA 0.325 4.881 4.556 -0.000 0.000 0.321 228 H C 0.427 175.774 175.328 0.032 0.000 1.087 228 H CA -0.456 55.607 56.048 0.024 0.000 1.337 228 H CB 1.860 31.631 29.762 0.014 0.000 1.440 228 H HN 0.371 nan 8.280 nan 0.000 0.490 229 V N 1.030 121.003 119.914 0.098 0.000 2.962 229 V HA 0.522 4.642 4.120 -0.000 0.000 0.313 229 V C -2.765 173.352 176.094 0.038 0.000 1.099 229 V CA -2.679 59.651 62.300 0.051 0.000 0.971 229 V CB 2.557 34.388 31.823 0.012 0.000 1.028 229 V HN 0.484 nan 8.190 nan 0.000 0.430 230 P HA 0.342 nan 4.420 nan 0.000 0.271 230 P C 0.110 177.409 177.300 -0.002 0.000 1.216 230 P CA -0.014 63.094 63.100 0.015 0.000 0.771 230 P CB 1.417 33.127 31.700 0.016 0.000 0.864 231 L N 1.373 122.592 121.223 -0.006 0.000 2.638 231 L HA 0.368 4.708 4.340 -0.000 0.000 0.232 231 L C 1.150 177.994 176.870 -0.043 0.000 1.099 231 L CA 0.396 55.225 54.840 -0.018 0.000 0.883 231 L CB -0.173 41.883 42.059 -0.006 0.000 1.136 231 L HN 0.700 nan 8.230 nan 0.000 0.492 232 G N -0.889 107.883 108.800 -0.046 0.000 2.619 232 G HA2 0.174 4.134 3.960 -0.000 0.000 0.686 232 G HA3 0.174 4.134 3.960 -0.000 0.000 0.686 232 G C 0.483 175.363 174.900 -0.033 0.000 1.256 232 G CA -0.482 44.572 45.100 -0.076 0.000 0.826 232 G HN 0.422 nan 8.290 nan 0.000 0.619 233 G N -0.931 107.857 108.800 -0.021 0.000 2.168 233 G HA2 0.342 4.302 3.960 -0.000 0.000 0.257 233 G HA3 0.342 4.302 3.960 -0.000 0.000 0.257 233 G C 2.063 176.969 174.900 0.010 0.000 0.997 233 G CA 1.195 46.295 45.100 0.000 0.000 0.708 233 G HN 3.131 nan 8.290 nan 0.000 0.520 234 G N -1.842 106.967 108.800 0.015 0.000 2.159 234 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 234 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 234 G C 0.398 175.306 174.900 0.014 0.000 0.977 234 G CA 0.741 45.852 45.100 0.019 0.000 0.652 234 G HN 1.320 nan 8.290 nan 0.000 0.531 235 L N -0.319 120.910 121.223 0.009 0.000 2.375 235 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 235 L C 0.492 177.371 176.870 0.014 0.000 1.058 235 L CA -0.743 54.103 54.840 0.010 0.000 0.803 235 L CB 1.700 43.764 42.059 0.008 0.000 1.212 235 L HN 0.272 nan 8.230 nan 0.000 0.451 236 Q N -0.026 119.786 119.800 0.020 0.000 2.375 236 Q HA 0.644 4.984 4.340 -0.000 0.000 0.271 236 Q C -0.891 175.135 176.000 0.044 0.000 1.074 236 Q CA -0.540 55.282 55.803 0.032 0.000 0.808 236 Q CB 2.529 31.287 28.738 0.034 0.000 1.327 236 Q HN 0.782 nan 8.270 nan 0.000 0.441 237 G N 0.553 109.385 108.800 0.052 0.000 3.013 237 G HA2 0.664 4.624 3.960 -0.000 0.000 0.278 237 G HA3 0.664 4.624 3.960 -0.000 0.000 0.278 237 G C -1.272 173.666 174.900 0.064 0.000 1.353 237 G CA -0.435 44.695 45.100 0.050 0.000 1.043 237 G HN 0.471 nan 8.290 nan 0.000 0.523 238 T N 0.522 115.077 114.554 0.003 0.000 2.881 238 T HA 0.523 4.873 4.350 -0.000 0.000 0.291 238 T C -1.179 173.366 174.700 -0.259 0.000 0.990 238 T CA -0.248 61.773 62.100 -0.131 0.000 0.976 238 T CB 1.382 70.197 68.868 -0.090 0.000 0.970 238 T HN 0.188 nan 8.240 nan 0.000 0.438 239 L N 3.185 124.223 121.223 -0.308 0.000 2.334 239 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 239 L C -0.548 176.146 176.870 -0.294 0.000 1.013 239 L CA -0.720 53.997 54.840 -0.205 0.000 0.816 239 L CB 1.384 43.382 42.059 -0.103 0.000 1.278 239 L HN 0.715 nan 8.230 nan 0.000 0.431 240 H N 1.099 120.336 119.070 0.279 0.000 2.718 240 H HA 0.430 4.986 4.556 -0.000 0.000 0.295 240 H C -0.698 174.788 175.328 0.264 0.000 1.051 240 H CA -0.479 55.670 56.048 0.168 0.000 1.260 240 H CB 0.878 30.689 29.762 0.083 0.000 1.403 240 H HN 0.484 nan 8.280 nan 0.000 0.488 241 C N 2.974 122.477 119.300 0.337 0.000 2.401 241 C HA 0.226 4.686 4.460 -0.000 0.000 0.365 241 C C -0.190 174.914 174.990 0.190 0.000 1.250 241 C CA -0.697 58.528 59.018 0.346 0.000 2.131 241 C CB -0.678 27.311 27.740 0.414 0.000 2.445 241 C HN 0.717 nan 8.230 nan 0.000 0.550 242 Y N 1.725 122.068 120.300 0.071 0.000 2.595 242 Y HA 0.317 4.867 4.550 -0.000 0.000 0.336 242 Y C 0.680 176.696 175.900 0.193 0.000 0.996 242 Y CA -0.171 57.977 58.100 0.079 0.000 1.260 242 Y CB 0.047 38.482 38.460 -0.043 0.000 1.108 242 Y HN 0.643 nan 8.280 nan 0.000 0.509 243 E N 3.438 123.767 120.200 0.215 0.000 2.200 243 E HA 0.263 4.613 4.350 -0.000 0.000 0.283 243 E C -0.412 176.058 176.600 -0.217 0.000 1.015 243 E CA -0.744 55.714 56.400 0.096 0.000 0.819 243 E CB 1.950 31.686 29.700 0.060 0.000 1.081 243 E HN 0.564 nan 8.360 nan 0.000 0.397 244 I N 4.602 124.893 120.570 -0.465 0.000 2.710 244 I HA 0.021 4.190 4.170 -0.000 0.000 0.286 244 I C -2.133 173.637 176.117 -0.579 0.000 1.181 244 I CA -1.671 58.954 61.300 -1.125 0.000 1.430 244 I CB 0.692 37.927 38.000 -1.275 0.000 1.367 244 I HN 0.310 nan 8.210 nan 0.000 0.577 245 P HA -0.021 nan 4.420 nan 0.000 0.269 245 P C 0.482 177.833 177.300 0.085 0.000 1.217 245 P CA 0.037 63.038 63.100 -0.165 0.000 0.783 245 P CB 0.522 32.102 31.700 -0.201 0.000 0.898 246 L N 0.081 121.359 121.223 0.091 0.000 2.217 246 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 246 L C 1.052 178.091 176.870 0.282 0.000 1.107 246 L CA 1.061 56.017 54.840 0.194 0.000 0.783 246 L CB -0.278 41.846 42.059 0.109 0.000 0.919 246 L HN 0.429 nan 8.230 nan 0.000 0.442 247 A N -1.135 121.762 122.820 0.128 0.000 2.556 247 A HA 0.759 5.078 4.320 -0.000 0.000 0.294 247 A C -0.650 176.596 177.584 -0.562 0.000 1.091 247 A CA -0.290 51.740 52.037 -0.012 0.000 0.704 247 A CB 0.825 19.817 19.000 -0.013 0.000 1.300 247 A HN -0.005 nan 8.150 nan 0.000 0.406 248 A N 1.748 124.128 122.820 -0.734 0.000 2.483 248 A HA 0.566 4.885 4.320 -0.000 0.000 0.238 248 A C -1.748 175.584 177.584 -0.419 0.000 1.070 248 A CA -0.517 51.002 52.037 -0.864 0.000 0.770 248 A CB -0.801 17.975 19.000 -0.374 0.000 1.008 248 A HN 0.666 nan 8.150 nan 0.000 0.497 249 P HA 0.322 nan 4.420 nan 0.000 0.279 249 P C -0.697 176.344 177.300 -0.431 0.000 1.239 249 P CA -0.033 62.867 63.100 -0.332 0.000 0.789 249 P CB 0.475 32.102 31.700 -0.122 0.000 0.933 250 Y N 0.901 121.190 120.300 -0.018 0.000 2.476 250 Y HA 0.409 4.959 4.550 0.000 0.000 0.283 250 Y C 1.648 177.465 175.900 -0.139 0.000 1.109 250 Y CA 0.962 58.966 58.100 -0.160 0.000 1.246 250 Y CB -0.003 38.379 38.460 -0.129 0.000 1.068 250 Y HN 0.694 nan 8.280 nan 0.000 0.552 251 G N -0.862 108.076 108.800 0.230 0.000 2.337 251 G HA2 0.130 4.090 3.960 -0.000 0.000 0.310 251 G HA3 0.130 4.090 3.960 -0.000 0.000 0.310 251 G C -1.598 173.554 174.900 0.420 0.000 1.534 251 G CA -1.174 44.118 45.100 0.322 0.000 0.982 251 G HN -0.155 nan 8.290 nan 0.000 0.672 252 V N 1.790 121.898 119.914 0.323 0.000 2.486 252 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 252 V C 1.860 178.118 176.094 0.274 0.000 0.991 252 V CA 2.396 64.844 62.300 0.247 0.000 1.142 252 V CB 0.180 32.105 31.823 0.170 0.000 0.926 252 V HN 2.704 nan 8.190 nan 0.000 0.472 253 G N 4.632 113.508 108.800 0.127 0.000 2.213 253 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 253 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 253 G C -0.127 174.701 174.900 -0.120 0.000 0.991 253 G CA -0.276 44.737 45.100 -0.145 0.000 0.629 253 G HN 0.530 nan 8.290 nan 0.000 0.517 254 F N 1.628 121.740 119.950 0.270 0.000 2.421 254 F HA 0.754 5.281 4.527 -0.000 0.000 0.337 254 F C 0.569 176.534 175.800 0.276 0.000 1.105 254 F CA 0.027 58.206 58.000 0.299 0.000 1.049 254 F CB 2.172 41.327 39.000 0.257 0.000 1.139 254 F HN 0.416 nan 8.300 nan 0.000 0.479 255 A N 3.203 126.270 122.820 0.412 0.000 2.520 255 A HA 0.548 4.868 4.320 -0.000 0.000 0.298 255 A C -1.232 176.494 177.584 0.236 0.000 1.051 255 A CA -0.981 51.248 52.037 0.320 0.000 0.690 255 A CB 1.576 20.714 19.000 0.229 0.000 1.281 255 A HN 0.695 nan 8.150 nan 0.000 0.402 256 K N 1.817 122.283 120.400 0.109 0.000 2.285 256 K HA 0.166 4.486 4.320 -0.000 0.000 0.286 256 K C 0.033 176.607 176.600 -0.043 0.000 1.072 256 K CA -0.311 55.946 56.287 -0.050 0.000 0.913 256 K CB 0.383 32.797 32.500 -0.145 0.000 1.067 256 K HN 0.755 nan 8.250 nan 0.000 0.479 257 N N 3.048 121.690 118.700 -0.096 0.000 2.236 257 N HA 0.111 4.851 4.740 -0.000 0.000 0.196 257 N C 0.002 175.447 175.510 -0.108 0.000 1.114 257 N CA -0.299 52.719 53.050 -0.054 0.000 0.859 257 N CB 1.128 39.616 38.487 0.003 0.000 0.982 257 N HN 0.550 nan 8.380 nan 0.000 0.493 258 G N 0.223 108.890 108.800 -0.222 0.000 2.547 258 G HA2 0.371 4.331 3.960 -0.000 0.000 0.291 258 G HA3 0.371 4.331 3.960 -0.000 0.000 0.291 258 G C -2.525 172.194 174.900 -0.301 0.000 1.471 258 G CA -0.883 44.091 45.100 -0.210 0.000 0.798 258 G HN -0.269 nan 8.290 nan 0.000 0.504 259 P HA -0.117 nan 4.420 nan 0.000 0.217 259 P C 1.321 178.439 177.300 -0.302 0.000 1.158 259 P CA 2.591 65.591 63.100 -0.166 0.000 0.887 259 P CB 0.143 31.790 31.700 -0.090 0.000 0.792 260 T N -4.824 109.473 114.554 -0.428 0.000 3.533 260 T HA 0.389 4.738 4.350 -0.000 0.000 0.275 260 T C 0.105 174.233 174.700 -0.954 0.000 1.000 260 T CA -0.659 61.025 62.100 -0.694 0.000 1.015 260 T CB 0.111 68.875 68.868 -0.172 0.000 1.153 260 T HN -0.201 nan 8.240 nan 0.000 0.504 261 R N 0.890 120.734 120.500 -1.094 0.000 2.686 261 R HA 0.637 4.977 4.340 -0.000 0.000 0.286 261 R C -1.292 174.580 176.300 -0.713 0.000 0.969 261 R CA -0.628 55.132 56.100 -0.566 0.000 0.898 261 R CB 1.665 31.835 30.300 -0.217 0.000 1.183 261 R HN 0.422 nan 8.270 nan 0.000 0.456 262 W N 1.109 122.527 121.300 0.198 0.000 3.062 262 W HA 0.459 5.119 4.660 -0.000 0.000 0.336 262 W C -0.375 176.308 176.519 0.273 0.000 1.224 262 W CA -0.532 56.928 57.345 0.191 0.000 1.159 262 W CB 2.002 31.591 29.460 0.215 0.000 1.454 262 W HN 0.305 nan 8.180 nan 0.000 0.569 263 Q N 0.596 120.688 119.800 0.486 0.000 2.397 263 Q HA 0.371 4.711 4.340 -0.000 0.000 0.275 263 Q C -1.826 174.398 176.000 0.373 0.000 1.090 263 Q CA -0.982 55.056 55.803 0.392 0.000 0.809 263 Q CB 3.739 32.618 28.738 0.236 0.000 1.362 263 Q HN 0.355 nan 8.270 nan 0.000 0.431 264 Y N 1.949 122.361 120.300 0.187 0.000 2.364 264 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 264 Y C -1.192 174.812 175.900 0.174 0.000 0.975 264 Y CA -0.568 57.520 58.100 -0.021 0.000 1.089 264 Y CB 1.110 39.545 38.460 -0.042 0.000 1.192 264 Y HN 0.502 nan 8.280 nan 0.000 0.454 265 K N 5.785 125.954 120.400 -0.385 0.000 2.426 265 K HA 0.759 5.079 4.320 -0.000 0.000 0.251 265 K C -1.526 174.867 176.600 -0.345 0.000 0.941 265 K CA -1.061 55.062 56.287 -0.273 0.000 0.808 265 K CB 2.007 34.401 32.500 -0.178 0.000 1.265 265 K HN 0.573 nan 8.250 nan 0.000 0.432 266 R N 1.378 121.798 120.500 -0.133 0.000 2.725 266 R HA 0.343 4.683 4.340 -0.000 0.000 0.277 266 R C -1.136 175.173 176.300 0.013 0.000 0.987 266 R CA -0.915 55.159 56.100 -0.043 0.000 0.901 266 R CB 2.413 32.778 30.300 0.108 0.000 1.207 266 R HN 0.803 nan 8.270 nan 0.000 0.463 267 T N 3.634 118.195 114.554 0.012 0.000 2.733 267 T HA 0.290 4.640 4.350 -0.000 0.000 0.294 267 T C 1.406 176.138 174.700 0.052 0.000 0.956 267 T CA -0.411 61.709 62.100 0.033 0.000 0.987 267 T CB 0.541 69.414 68.868 0.009 0.000 0.920 267 T HN 0.263 nan 8.240 nan 0.000 0.470 268 I N 2.880 123.500 120.570 0.084 0.000 3.716 268 I HA 0.165 4.335 4.170 -0.000 0.000 0.229 268 I C 1.094 177.237 176.117 0.045 0.000 1.022 268 I CA 0.392 61.723 61.300 0.051 0.000 1.503 268 I CB -0.848 37.158 38.000 0.010 0.000 1.378 268 I HN 0.522 nan 8.210 nan 0.000 0.449 269 N N 1.509 120.245 118.700 0.059 0.000 3.271 269 N HA 0.169 4.909 4.740 -0.000 0.000 0.303 269 N C -0.128 175.405 175.510 0.039 0.000 1.415 269 N CA 0.010 53.085 53.050 0.042 0.000 1.159 269 N CB 0.199 38.711 38.487 0.042 0.000 1.432 269 N HN 0.241 nan 8.380 nan 0.000 0.521 270 Q N -1.090 118.729 119.800 0.032 0.000 2.362 270 Q HA -0.185 4.155 4.340 -0.000 0.000 0.220 270 Q C -0.985 175.024 176.000 0.016 0.000 0.713 270 Q CA 0.619 56.433 55.803 0.019 0.000 1.345 270 Q CB -0.809 27.936 28.738 0.011 0.000 1.570 270 Q HN 0.249 nan 8.270 nan 0.000 0.701 271 V N 1.102 121.040 119.914 0.040 0.000 2.378 271 V HA 0.466 4.586 4.120 -0.000 0.000 0.288 271 V C 0.259 176.384 176.094 0.051 0.000 1.016 271 V CA -0.377 61.934 62.300 0.019 0.000 0.840 271 V CB 1.482 33.326 31.823 0.035 0.000 0.994 271 V HN 0.156 nan 8.190 nan 0.000 0.431 272 V N 4.661 124.546 119.914 -0.048 0.000 2.530 272 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 272 V C -0.240 175.725 176.094 -0.215 0.000 1.048 272 V CA 0.228 62.488 62.300 -0.066 0.000 0.997 272 V CB 0.640 32.407 31.823 -0.094 0.000 0.987 272 V HN 0.895 nan 8.190 nan 0.000 0.477 273 H N 5.577 124.457 119.070 -0.318 0.000 2.524 273 H HA 0.618 5.174 4.556 -0.000 0.000 0.353 273 H C -0.539 174.219 175.328 -0.949 0.000 1.136 273 H CA -0.774 54.900 56.048 -0.624 0.000 1.193 273 H CB 2.228 31.599 29.762 -0.651 0.000 1.558 273 H HN 0.765 nan 8.280 nan 0.000 0.515 274 R N 2.517 122.451 120.500 -0.944 0.000 2.673 274 R HA 0.287 4.627 4.340 -0.000 0.000 0.281 274 R C -1.575 174.355 176.300 -0.616 0.000 0.991 274 R CA -0.579 55.132 56.100 -0.649 0.000 0.896 274 R CB 2.099 32.238 30.300 -0.268 0.000 1.201 274 R HN 0.545 nan 8.270 nan 0.000 0.457 275 W N 1.446 122.822 121.300 0.127 0.000 3.029 275 W HA 0.410 5.070 4.660 -0.000 0.000 0.339 275 W C -0.063 176.575 176.519 0.199 0.000 1.198 275 W CA -1.541 55.893 57.345 0.149 0.000 1.148 275 W CB 1.466 31.001 29.460 0.125 0.000 1.451 275 W HN 0.807 nan 8.180 nan 0.000 0.564 276 G N 0.703 109.779 108.800 0.460 0.000 2.380 276 G HA2 0.168 4.127 3.960 -0.000 0.000 0.242 276 G HA3 0.168 4.127 3.960 -0.000 0.000 0.242 276 G C 1.060 176.246 174.900 0.476 0.000 1.298 276 G CA 0.332 45.684 45.100 0.421 0.000 0.878 276 G HN 0.519 nan 8.290 nan 0.000 0.542 277 S N 1.489 117.521 115.700 0.553 0.000 2.420 277 S HA -0.222 4.247 4.470 -0.000 0.000 0.237 277 S C 1.525 176.471 174.600 0.577 0.000 1.023 277 S CA 1.805 60.410 58.200 0.674 0.000 0.991 277 S CB -0.362 63.358 63.200 0.868 0.000 0.792 277 S HN 0.732 nan 8.310 nan 0.000 0.488 278 H N 0.536 119.922 119.070 0.527 0.000 2.586 278 H HA 0.229 4.785 4.556 0.000 0.000 0.273 278 H C 2.189 177.610 175.328 0.155 0.000 0.997 278 H CA 0.888 57.142 56.048 0.343 0.000 1.177 278 H CB 0.412 30.324 29.762 0.251 0.000 1.471 278 H HN 0.702 nan 8.280 nan 0.000 0.538 279 T N -2.642 112.043 114.554 0.219 0.000 3.054 279 T HA -0.026 4.324 4.350 -0.000 0.000 0.259 279 T C 2.052 176.517 174.700 -0.390 0.000 1.092 279 T CA 0.448 62.598 62.100 0.082 0.000 1.121 279 T CB -0.542 68.484 68.868 0.263 0.000 0.912 279 T HN 0.061 nan 8.240 nan 0.000 0.489 280 V N 2.981 122.510 119.914 -0.642 0.000 2.278 280 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 280 V C -0.212 175.184 176.094 -1.163 0.000 1.062 280 V CA 2.043 63.701 62.300 -1.070 0.000 1.038 280 V CB -1.758 29.125 31.823 -1.568 0.000 0.646 280 V HN 0.432 nan 8.190 nan 0.000 0.447 281 P HA -0.104 nan 4.420 nan 0.000 0.223 281 P C 0.750 177.280 177.300 -1.283 0.000 1.144 281 P CA 1.351 63.641 63.100 -1.351 0.000 0.783 281 P CB -0.145 30.645 31.700 -1.517 0.000 0.771 282 F N -2.846 116.635 119.950 -0.782 0.000 2.708 282 F HA 0.212 4.739 4.527 0.000 0.000 0.300 282 F C 1.418 176.744 175.800 -0.790 0.000 1.118 282 F CA -0.370 57.078 58.000 -0.921 0.000 1.307 282 F CB -0.593 37.401 39.000 -1.678 0.000 0.986 282 F HN -0.267 nan 8.300 nan 0.000 0.522 283 L N 0.028 120.947 121.223 -0.508 0.000 2.265 283 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 283 L C 1.850 178.597 176.870 -0.205 0.000 1.117 283 L CA 1.266 55.892 54.840 -0.356 0.000 0.782 283 L CB -0.588 41.199 42.059 -0.454 0.000 0.914 283 L HN 0.211 nan 8.230 nan 0.000 0.441 284 L N -1.545 119.556 121.223 -0.202 0.000 2.585 284 L HA 0.164 4.504 4.340 -0.000 0.000 0.226 284 L C 1.139 177.976 176.870 -0.055 0.000 1.113 284 L CA 0.340 55.114 54.840 -0.111 0.000 0.876 284 L CB -0.361 41.628 42.059 -0.117 0.000 1.072 284 L HN 0.162 nan 8.230 nan 0.000 0.468 285 E N 0.197 120.358 120.200 -0.064 0.000 2.312 285 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 285 E C -2.041 174.646 176.600 0.146 0.000 1.122 285 E CA -1.982 54.439 56.400 0.035 0.000 0.922 285 E CB -0.128 29.583 29.700 0.018 0.000 1.109 285 E HN -0.037 nan 8.360 nan 0.000 0.442 286 P HA 0.036 nan 4.420 nan 0.000 0.271 286 P C -0.033 177.453 177.300 0.310 0.000 1.216 286 P CA -0.056 63.156 63.100 0.186 0.000 0.776 286 P CB 0.342 32.115 31.700 0.123 0.000 0.881 287 D N 0.582 121.126 120.400 0.240 0.000 2.328 287 D HA -0.020 4.620 4.640 -0.000 0.000 0.226 287 D C -0.086 176.247 176.300 0.056 0.000 1.066 287 D CA -0.010 54.144 54.000 0.257 0.000 0.861 287 D CB -0.696 40.244 40.800 0.232 0.000 0.912 287 D HN 0.539 nan 8.370 nan 0.000 0.521 288 N N -1.107 117.605 118.700 0.020 0.000 2.708 288 N HA 0.458 5.198 4.740 -0.000 0.000 0.257 288 N C -1.929 173.554 175.510 -0.045 0.000 1.373 288 N CA -1.181 51.839 53.050 -0.050 0.000 0.843 288 N CB 1.721 40.197 38.487 -0.020 0.000 1.503 288 N HN -0.010 nan 8.380 nan 0.000 0.504 289 I N 0.227 120.756 120.570 -0.067 0.000 2.586 289 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 289 I C -1.029 175.063 176.117 -0.041 0.000 1.147 289 I CA 0.017 61.288 61.300 -0.049 0.000 1.047 289 I CB 1.223 39.181 38.000 -0.070 0.000 1.244 289 I HN 0.893 nan 8.210 nan 0.000 0.429 290 N N 5.292 123.979 118.700 -0.023 0.000 2.735 290 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 290 N C 0.925 176.423 175.510 -0.021 0.000 1.083 290 N CA 0.931 53.969 53.050 -0.019 0.000 0.703 290 N CB -0.953 37.522 38.487 -0.020 0.000 1.005 290 N HN 1.387 nan 8.380 nan 0.000 0.550 291 G N -1.046 107.742 108.800 -0.020 0.000 2.179 291 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 291 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 291 G C -0.056 174.826 174.900 -0.030 0.000 0.977 291 G CA 0.842 45.931 45.100 -0.019 0.000 0.641 291 G HN 0.455 nan 8.290 nan 0.000 0.533 292 K N 0.622 120.994 120.400 -0.046 0.000 2.156 292 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 292 K C -0.078 176.462 176.600 -0.099 0.000 0.950 292 K CA -0.547 55.700 56.287 -0.065 0.000 0.849 292 K CB 1.416 33.874 32.500 -0.070 0.000 1.100 292 K HN 0.060 nan 8.250 nan 0.000 0.434 293 T N 1.677 116.166 114.554 -0.109 0.000 2.884 293 T HA 0.076 4.426 4.350 -0.000 0.000 0.298 293 T C 0.123 174.646 174.700 -0.296 0.000 0.998 293 T CA -0.288 61.719 62.100 -0.154 0.000 1.124 293 T CB 0.102 68.907 68.868 -0.106 0.000 0.931 293 T HN 0.523 nan 8.240 nan 0.000 0.531 294 C N 4.081 123.088 119.300 -0.488 0.000 2.527 294 C HA 0.654 5.114 4.460 -0.000 0.000 0.396 294 C C 1.270 175.553 174.990 -1.178 0.000 1.289 294 C CA -0.760 57.663 59.018 -0.992 0.000 2.047 294 C CB -0.448 26.330 27.740 -1.603 0.000 2.568 294 C HN 1.027 nan 8.230 nan 0.000 0.573 295 T N -0.017 113.971 114.554 -0.943 0.000 2.916 295 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 295 T C -0.496 174.070 174.700 -0.223 0.000 1.064 295 T CA -0.624 61.185 62.100 -0.485 0.000 1.011 295 T CB 1.609 70.365 68.868 -0.186 0.000 1.152 295 T HN 0.927 nan 8.240 nan 0.000 0.510 296 A N 1.464 124.401 122.820 0.196 0.000 2.347 296 A HA 0.599 4.919 4.320 -0.000 0.000 0.287 296 A C 0.450 178.072 177.584 0.063 0.000 1.199 296 A CA -0.525 51.690 52.037 0.298 0.000 0.851 296 A CB -0.137 19.122 19.000 0.432 0.000 1.118 296 A HN 0.876 nan 8.150 nan 0.000 0.525 297 S N 2.154 117.845 115.700 -0.015 0.000 2.433 297 S HA 0.388 4.858 4.470 -0.000 0.000 0.310 297 S C -0.520 174.007 174.600 -0.121 0.000 1.097 297 S CA -0.525 57.637 58.200 -0.063 0.000 1.103 297 S CB -0.037 63.108 63.200 -0.091 0.000 0.992 297 S HN 0.727 nan 8.310 nan 0.000 0.469 298 H N 5.179 124.160 119.070 -0.149 0.000 3.089 298 H HA 0.187 4.742 4.556 -0.000 0.000 0.262 298 H C 0.846 175.961 175.328 -0.356 0.000 1.160 298 H CA -0.417 55.513 56.048 -0.198 0.000 1.482 298 H CB 0.517 30.154 29.762 -0.208 0.000 1.511 298 H HN 0.412 nan 8.280 nan 0.000 0.483 299 L N 2.810 123.932 121.223 -0.169 0.000 2.201 299 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 299 L C 2.122 178.811 176.870 -0.302 0.000 1.105 299 L CA 1.073 55.764 54.840 -0.248 0.000 0.775 299 L CB -0.838 41.146 42.059 -0.126 0.000 0.913 299 L HN 0.768 nan 8.230 nan 0.000 0.440 300 C N -3.116 116.067 119.300 -0.195 0.000 2.697 300 C HA 0.183 4.643 4.460 -0.000 0.000 0.267 300 C C 1.145 176.104 174.990 -0.052 0.000 1.278 300 C CA -0.584 58.346 59.018 -0.147 0.000 1.708 300 C CB -1.257 26.420 27.740 -0.105 0.000 1.860 300 C HN 0.603 nan 8.230 nan 0.000 0.589 301 H N 1.207 120.267 119.070 -0.017 0.000 2.741 301 H HA -0.174 4.382 4.556 -0.000 0.000 0.305 301 H C -0.241 174.995 175.328 -0.153 0.000 1.169 301 H CA 1.680 57.675 56.048 -0.089 0.000 1.144 301 H CB -1.825 27.871 29.762 -0.110 0.000 1.397 301 H HN 0.761 nan 8.280 nan 0.000 0.409 302 N N 0.391 119.017 118.700 -0.124 0.000 2.617 302 N HA 0.128 4.868 4.740 -0.000 0.000 0.263 302 N C 0.914 176.225 175.510 -0.332 0.000 1.074 302 N CA 0.187 53.150 53.050 -0.145 0.000 0.841 302 N CB 0.894 39.342 38.487 -0.065 0.000 1.221 302 N HN 0.042 nan 8.380 nan 0.000 0.529 303 T N 1.899 116.248 114.554 -0.342 0.000 2.699 303 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 303 T C 1.614 176.375 174.700 0.101 0.000 1.036 303 T CA 1.308 63.215 62.100 -0.322 0.000 1.147 303 T CB 0.025 68.897 68.868 0.007 0.000 0.862 303 T HN 0.469 nan 8.240 nan 0.000 0.446 304 R N -0.125 120.473 120.500 0.163 0.000 2.237 304 R HA 0.093 4.433 4.340 -0.000 0.000 0.219 304 R C 1.356 177.748 176.300 0.155 0.000 1.080 304 R CA 0.049 56.201 56.100 0.086 0.000 0.995 304 R CB -0.519 29.826 30.300 0.075 0.000 0.875 304 R HN 0.373 nan 8.270 nan 0.000 0.462 305 C N 0.730 120.174 119.300 0.240 0.000 2.637 305 C HA 0.060 4.520 4.460 -0.000 0.000 0.418 305 C C 0.874 176.119 174.990 0.426 0.000 1.319 305 C CA -0.293 58.939 59.018 0.357 0.000 1.949 305 C CB -0.058 27.901 27.740 0.366 0.000 2.639 305 C HN 0.482 nan 8.230 nan 0.000 0.594 306 H N 1.836 121.087 119.070 0.302 0.000 2.923 306 H HA 0.273 4.829 4.556 0.000 0.000 0.268 306 H C 0.368 175.740 175.328 0.073 0.000 1.148 306 H CA -0.154 56.032 56.048 0.230 0.000 1.146 306 H CB -0.186 29.510 29.762 -0.110 0.000 1.607 306 H HN 0.650 nan 8.280 nan 0.000 0.566 307 N N 3.232 121.980 118.700 0.081 0.000 2.414 307 N HA -0.042 4.698 4.740 -0.000 0.000 0.268 307 N C -1.593 173.889 175.510 -0.046 0.000 1.286 307 N CA -1.294 51.646 53.050 -0.183 0.000 0.896 307 N CB 1.130 39.378 38.487 -0.397 0.000 1.093 307 N HN 0.162 nan 8.380 nan 0.000 0.480 308 P HA -0.098 nan 4.420 nan 0.000 0.225 308 P C 1.089 178.391 177.300 0.003 0.000 1.148 308 P CA 0.915 64.020 63.100 0.009 0.000 0.779 308 P CB 0.326 32.007 31.700 -0.032 0.000 0.780 309 L N -1.402 119.805 121.223 -0.028 0.000 2.599 309 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 309 L C 1.736 178.765 176.870 0.265 0.000 1.141 309 L CA 0.583 55.464 54.840 0.069 0.000 0.877 309 L CB -0.852 41.227 42.059 0.034 0.000 1.009 309 L HN 0.151 nan 8.230 nan 0.000 0.447 310 H N -0.914 118.180 119.070 0.041 0.000 2.674 310 H HA 0.372 4.928 4.556 -0.000 0.000 0.274 310 H C -0.135 175.186 175.328 -0.011 0.000 1.121 310 H CA -0.355 55.714 56.048 0.034 0.000 1.132 310 H CB 0.854 30.662 29.762 0.077 0.000 1.606 310 H HN 0.155 nan 8.280 nan 0.000 0.558 311 L N 1.059 122.365 121.223 0.138 0.000 2.354 311 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 311 L C -0.255 176.764 176.870 0.249 0.000 1.008 311 L CA -1.097 53.814 54.840 0.118 0.000 0.819 311 L CB 2.265 44.422 42.059 0.165 0.000 1.339 311 L HN 0.182 nan 8.230 nan 0.000 0.420 312 C N -1.630 117.756 119.300 0.143 0.000 3.213 312 C HA 0.597 5.057 4.460 -0.000 0.000 0.319 312 C C -1.247 173.564 174.990 -0.298 0.000 1.386 312 C CA -0.836 58.188 59.018 0.011 0.000 1.494 312 C CB 2.179 29.904 27.740 -0.024 0.000 1.905 312 C HN 1.002 nan 8.230 nan 0.000 0.456 313 W N 2.593 123.424 121.300 -0.782 0.000 2.393 313 W HA 0.565 5.226 4.660 0.000 0.000 0.315 313 W C -0.727 175.563 176.519 -0.382 0.000 1.009 313 W CA -0.144 56.702 57.345 -0.830 0.000 1.313 313 W CB 0.986 29.723 29.460 -1.205 0.000 1.269 313 W HN 1.041 nan 8.180 nan 0.000 0.420 314 E N 2.150 122.102 120.200 -0.413 0.000 2.454 314 E HA 0.335 4.685 4.350 -0.000 0.000 0.279 314 E C -0.839 175.556 176.600 -0.342 0.000 1.029 314 E CA -0.800 55.403 56.400 -0.328 0.000 0.831 314 E CB 1.274 30.871 29.700 -0.171 0.000 1.405 314 E HN 0.161 nan 8.360 nan 0.000 0.463 315 S N 0.239 115.801 115.700 -0.230 0.000 2.569 315 S HA -0.044 4.426 4.470 -0.000 0.000 0.274 315 S C 1.048 175.570 174.600 -0.129 0.000 1.353 315 S CA -0.395 57.697 58.200 -0.180 0.000 1.023 315 S CB 0.707 63.841 63.200 -0.110 0.000 0.876 315 S HN 0.629 nan 8.310 nan 0.000 0.540 316 L N 1.011 122.173 121.223 -0.102 0.000 2.191 316 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 316 L C 1.827 178.693 176.870 -0.005 0.000 1.103 316 L CA 1.891 56.700 54.840 -0.051 0.000 0.769 316 L CB -0.968 41.070 42.059 -0.035 0.000 0.908 316 L HN 0.793 nan 8.230 nan 0.000 0.438 317 D N -0.425 119.972 120.400 -0.005 0.000 2.117 317 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 317 D C 1.739 178.072 176.300 0.056 0.000 0.982 317 D CA 1.220 55.236 54.000 0.028 0.000 0.828 317 D CB -0.009 40.798 40.800 0.011 0.000 0.967 317 D HN 0.359 nan 8.370 nan 0.000 0.464 318 D N 0.109 120.526 120.400 0.029 0.000 2.117 318 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 318 D C 1.776 178.097 176.300 0.035 0.000 0.987 318 D CA 0.513 54.545 54.000 0.054 0.000 0.829 318 D CB -0.340 40.466 40.800 0.010 0.000 0.961 318 D HN 0.113 nan 8.370 nan 0.000 0.460 319 N N 1.449 120.147 118.700 -0.003 0.000 2.007 319 N HA -0.186 4.554 4.740 -0.000 0.000 0.197 319 N C 1.489 177.037 175.510 0.063 0.000 1.050 319 N CA 1.370 54.415 53.050 -0.008 0.000 0.856 319 N CB -0.033 38.440 38.487 -0.022 0.000 1.050 319 N HN 0.117 nan 8.380 nan 0.000 0.423 320 K N -0.280 120.187 120.400 0.111 0.000 2.044 320 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 320 K C 2.108 178.912 176.600 0.341 0.000 1.049 320 K CA 1.408 57.820 56.287 0.208 0.000 0.927 320 K CB -0.673 31.972 32.500 0.242 0.000 0.713 320 K HN 0.351 nan 8.250 nan 0.000 0.443 321 G N 1.567 110.568 108.800 0.336 0.000 2.517 321 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.222 321 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.222 321 G C 1.324 176.483 174.900 0.432 0.000 1.109 321 G CA 0.723 46.087 45.100 0.440 0.000 0.746 321 G HN 0.297 nan 8.290 nan 0.000 0.576 322 R N 0.070 120.720 120.500 0.249 0.000 2.237 322 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 322 R C 1.933 178.330 176.300 0.162 0.000 1.080 322 R CA 0.713 56.931 56.100 0.197 0.000 0.995 322 R CB -0.192 30.136 30.300 0.047 0.000 0.875 322 R HN 0.236 nan 8.270 nan 0.000 0.462 323 N N -0.211 118.480 118.700 -0.015 0.000 2.364 323 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 323 N C 0.592 175.708 175.510 -0.656 0.000 1.022 323 N CA 0.944 53.643 53.050 -0.584 0.000 0.883 323 N CB 0.073 37.851 38.487 -1.181 0.000 0.965 323 N HN 0.397 nan 8.380 nan 0.000 0.438 324 W N -0.511 120.840 121.300 0.084 0.000 2.991 324 W HA 0.327 4.987 4.660 0.001 0.000 0.391 324 W C 0.047 176.684 176.519 0.197 0.000 1.054 324 W CA -1.145 56.283 57.345 0.140 0.000 1.856 324 W CB -0.600 28.927 29.460 0.112 0.000 1.132 324 W HN -0.135 nan 8.180 nan 0.000 0.601 325 C N 3.309 122.777 119.300 0.280 0.000 2.637 325 C HA 0.082 4.542 4.460 -0.000 0.000 0.418 325 C C -0.306 174.652 174.990 -0.054 0.000 1.319 325 C CA -1.062 58.068 59.018 0.186 0.000 1.949 325 C CB 0.732 28.619 27.740 0.246 0.000 2.639 325 C HN 0.015 nan 8.230 nan 0.000 0.594 326 P HA 0.164 nan 4.420 nan 0.000 0.222 326 P C 0.524 177.588 177.300 -0.393 0.000 1.147 326 P CA 1.935 64.623 63.100 -0.687 0.000 0.790 326 P CB -0.146 31.306 31.700 -0.414 0.000 0.780 327 G N -1.399 107.304 108.800 -0.161 0.000 2.570 327 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 327 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 327 G C -2.416 172.460 174.900 -0.042 0.000 1.257 327 G CA -0.334 44.716 45.100 -0.083 0.000 0.846 327 G HN -0.197 nan 8.290 nan 0.000 0.627 328 P HA -0.068 nan 4.420 nan 0.000 0.221 328 P C 0.828 178.122 177.300 -0.010 0.000 1.145 328 P CA 1.420 64.519 63.100 -0.002 0.000 0.795 328 P CB 0.019 31.721 31.700 0.004 0.000 0.775 329 N N -1.467 117.219 118.700 -0.024 0.000 2.235 329 N HA 0.242 4.982 4.740 -0.000 0.000 0.231 329 N C 1.031 176.520 175.510 -0.035 0.000 1.177 329 N CA 0.095 53.133 53.050 -0.021 0.000 0.874 329 N CB 0.436 38.915 38.487 -0.012 0.000 1.097 329 N HN 0.076 nan 8.380 nan 0.000 0.518 330 G N -1.269 107.494 108.800 -0.061 0.000 3.651 330 G HA2 0.449 4.409 3.960 -0.000 0.000 0.267 330 G HA3 0.449 4.409 3.960 -0.000 0.000 0.267 330 G C 0.729 175.583 174.900 -0.077 0.000 1.009 330 G CA -0.013 45.036 45.100 -0.085 0.000 0.866 330 G HN 0.267 nan 8.290 nan 0.000 0.488 331 G N -0.826 107.943 108.800 -0.050 0.000 2.234 331 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.153 331 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.153 331 G C 0.526 175.408 174.900 -0.030 0.000 1.013 331 G CA 0.001 45.081 45.100 -0.033 0.000 0.712 331 G HN 1.024 nan 8.290 nan 0.000 0.491 332 C N 2.054 121.341 119.300 -0.022 0.000 2.523 332 C HA 0.436 4.896 4.460 -0.000 0.000 0.406 332 C C 2.039 177.023 174.990 -0.010 0.000 1.449 332 C CA 0.929 59.952 59.018 0.008 0.000 1.588 332 C CB -0.194 27.586 27.740 0.067 0.000 2.514 332 C HN 1.325 nan 8.230 nan 0.000 0.606 333 V N 2.875 122.742 119.914 -0.078 0.000 3.276 333 V HA 0.335 4.455 4.120 -0.000 0.000 0.319 333 V C 0.589 176.631 176.094 -0.086 0.000 1.427 333 V CA -0.116 62.137 62.300 -0.079 0.000 1.102 333 V CB -1.523 30.244 31.823 -0.094 0.000 1.020 333 V HN 0.931 nan 8.190 nan 0.000 0.456 334 H N 1.055 120.134 119.070 0.014 0.000 2.886 334 H HA 0.563 5.120 4.556 0.001 0.000 0.329 334 H C 1.646 176.980 175.328 0.010 0.000 1.044 334 H CA 0.611 56.667 56.048 0.014 0.000 1.456 334 H CB 1.887 31.659 29.762 0.018 0.000 1.464 334 H HN 0.363 nan 8.280 nan 0.000 0.573 335 A N 3.733 126.630 122.820 0.128 0.000 1.892 335 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 335 A C 1.015 178.643 177.584 0.072 0.000 1.188 335 A CA 1.244 53.325 52.037 0.074 0.000 0.631 335 A CB -0.137 18.896 19.000 0.056 0.000 0.822 335 A HN 0.438 nan 8.150 nan 0.000 0.447 336 V N 0.992 120.953 119.914 0.080 0.000 2.288 336 V HA 0.245 4.365 4.120 -0.000 0.000 0.266 336 V C 0.333 176.460 176.094 0.055 0.000 1.048 336 V CA -0.454 61.876 62.300 0.049 0.000 0.842 336 V CB 0.691 32.528 31.823 0.024 0.000 1.064 336 V HN 0.310 nan 8.190 nan 0.000 0.472 337 V N 6.271 126.221 119.914 0.060 0.000 2.814 337 V HA -0.033 4.087 4.120 -0.000 0.000 0.307 337 V C 0.763 176.872 176.094 0.026 0.000 1.089 337 V CA 0.240 62.578 62.300 0.064 0.000 1.212 337 V CB 0.609 32.461 31.823 0.048 0.000 0.912 337 V HN 1.005 nan 8.190 nan 0.000 0.497 338 C N 6.514 125.837 119.300 0.037 0.000 2.689 338 C HA 0.173 4.633 4.460 -0.000 0.000 0.409 338 C C 1.784 176.769 174.990 -0.008 0.000 1.293 338 C CA -0.363 58.653 59.018 -0.003 0.000 2.136 338 C CB 0.063 27.828 27.740 0.042 0.000 2.719 338 C HN 0.933 nan 8.230 nan 0.000 0.644 339 L N 1.181 122.382 121.223 -0.038 0.000 2.446 339 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 339 L C 1.002 177.850 176.870 -0.036 0.000 1.116 339 L CA 0.871 55.681 54.840 -0.051 0.000 0.844 339 L CB -0.350 41.636 42.059 -0.122 0.000 0.970 339 L HN 0.825 nan 8.230 nan 0.000 0.457 340 R N -1.772 118.723 120.500 -0.008 0.000 2.747 340 R HA 0.280 4.620 4.340 -0.000 0.000 0.272 340 R C -0.871 175.437 176.300 0.013 0.000 1.032 340 R CA -0.810 55.292 56.100 0.003 0.000 0.896 340 R CB 0.591 30.897 30.300 0.009 0.000 1.253 340 R HN -0.163 nan 8.270 nan 0.000 0.461 341 Q N 0.750 120.537 119.800 -0.022 0.000 2.313 341 Q HA 0.331 4.671 4.340 -0.000 0.000 0.266 341 Q C -0.076 175.888 176.000 -0.061 0.000 0.989 341 Q CA -0.011 55.752 55.803 -0.067 0.000 0.890 341 Q CB 0.889 29.568 28.738 -0.097 0.000 1.200 341 Q HN 0.796 nan 8.270 nan 0.000 0.396 342 G N 4.362 113.117 108.800 -0.075 0.000 2.391 342 G HA2 0.054 4.014 3.960 -0.000 0.000 0.234 342 G HA3 0.054 4.014 3.960 -0.000 0.000 0.234 342 G C -1.655 173.078 174.900 -0.277 0.000 1.284 342 G CA -0.953 43.997 45.100 -0.250 0.000 0.873 342 G HN 0.707 nan 8.290 nan 0.000 0.549 343 P HA -0.045 nan 4.420 nan 0.000 0.230 343 P C 1.191 178.343 177.300 -0.246 0.000 1.158 343 P CA 0.354 63.278 63.100 -0.294 0.000 0.769 343 P CB 0.317 31.823 31.700 -0.324 0.000 0.807 344 L N -2.452 118.548 121.223 -0.371 0.000 2.640 344 L HA 0.221 4.561 4.340 -0.000 0.000 0.230 344 L C 0.805 177.622 176.870 -0.089 0.000 1.123 344 L CA -1.031 53.602 54.840 -0.345 0.000 0.900 344 L CB -1.573 39.988 42.059 -0.831 0.000 1.146 344 L HN -0.051 nan 8.230 nan 0.000 0.484 345 Y N 0.661 120.893 120.300 -0.114 0.000 2.511 345 Y HA 0.427 4.976 4.550 -0.001 0.000 0.332 345 Y C 0.823 176.757 175.900 0.056 0.000 1.177 345 Y CA 0.824 58.957 58.100 0.054 0.000 1.422 345 Y CB 0.327 38.805 38.460 0.030 0.000 1.271 345 Y HN 0.138 nan 8.280 nan 0.000 0.550 346 G N 4.875 113.268 108.800 -0.678 0.000 2.341 346 G HA2 0.079 4.039 3.960 -0.000 0.000 0.293 346 G HA3 0.079 4.039 3.960 -0.000 0.000 0.293 346 G C -2.251 172.454 174.900 -0.325 0.000 1.298 346 G CA -0.466 44.330 45.100 -0.507 0.000 0.868 346 G HN 0.471 nan 8.290 nan 0.000 0.540 347 P HA 0.282 nan 4.420 nan 0.000 0.223 347 P C 1.212 178.468 177.300 -0.072 0.000 1.151 347 P CA 1.917 64.945 63.100 -0.119 0.000 0.787 347 P CB -0.049 31.602 31.700 -0.081 0.000 0.788 348 G N 0.105 108.874 108.800 -0.052 0.000 2.796 348 G HA2 0.119 4.079 3.960 -0.000 0.000 0.571 348 G HA3 0.119 4.079 3.960 -0.000 0.000 0.571 348 G C -0.371 174.519 174.900 -0.016 0.000 1.370 348 G CA -0.398 44.692 45.100 -0.016 0.000 0.856 348 G HN 0.557 nan 8.290 nan 0.000 0.538 349 A N -0.183 122.633 122.820 -0.006 0.000 3.258 349 A HA 0.712 5.032 4.320 -0.000 0.000 0.318 349 A C 0.396 177.975 177.584 -0.008 0.000 0.990 349 A CA 0.819 52.852 52.037 -0.008 0.000 0.885 349 A CB 0.276 19.274 19.000 -0.003 0.000 1.090 349 A HN 1.520 nan 8.150 nan 0.000 0.479 350 T N 0.951 115.497 114.554 -0.014 0.000 2.853 350 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 350 T C 1.609 176.300 174.700 -0.014 0.000 0.978 350 T CA 0.059 62.149 62.100 -0.017 0.000 1.152 350 T CB 1.288 70.142 68.868 -0.023 0.000 0.914 350 T HN 0.247 nan 8.240 nan 0.000 0.539 351 V N 2.302 122.208 119.914 -0.013 0.000 2.488 351 V HA 0.196 4.316 4.120 -0.000 0.000 0.246 351 V C 1.124 177.210 176.094 -0.013 0.000 1.046 351 V CA 1.490 63.783 62.300 -0.011 0.000 1.053 351 V CB -0.344 31.473 31.823 -0.009 0.000 0.679 351 V HN 1.032 nan 8.190 nan 0.000 0.458 352 A N -1.159 121.650 122.820 -0.017 0.000 2.488 352 A HA 0.752 5.071 4.320 -0.000 0.000 0.298 352 A C -0.084 177.485 177.584 -0.024 0.000 1.044 352 A CA 0.128 52.154 52.037 -0.019 0.000 0.693 352 A CB 1.376 20.366 19.000 -0.018 0.000 1.272 352 A HN 0.307 nan 8.150 nan 0.000 0.402 353 G N 0.561 109.346 108.800 -0.024 0.000 2.568 353 G HA2 0.681 4.641 3.960 -0.000 0.000 0.293 353 G HA3 0.681 4.641 3.960 -0.000 0.000 0.293 353 G C -2.664 172.216 174.900 -0.033 0.000 1.347 353 G CA -1.589 43.494 45.100 -0.028 0.000 1.039 353 G HN 0.547 nan 8.290 nan 0.000 0.523 354 P HA 0.181 nan 4.420 nan 0.000 0.264 354 P C -0.541 176.738 177.300 -0.035 0.000 1.193 354 P CA 0.360 63.433 63.100 -0.045 0.000 0.763 354 P CB 0.570 32.245 31.700 -0.041 0.000 0.810 355 Q N 1.619 121.393 119.800 -0.043 0.000 2.578 355 Q HA 0.509 4.848 4.340 -0.000 0.000 0.284 355 Q C -1.817 174.171 176.000 -0.019 0.000 0.960 355 Q CA -1.052 54.737 55.803 -0.022 0.000 0.809 355 Q CB 1.968 30.697 28.738 -0.015 0.000 1.462 355 Q HN 0.527 nan 8.270 nan 0.000 0.392 356 Q N 0.519 120.332 119.800 0.022 0.000 2.377 356 Q HA 0.536 4.876 4.340 -0.000 0.000 0.279 356 Q C -0.648 175.394 176.000 0.071 0.000 1.049 356 Q CA -0.996 54.849 55.803 0.071 0.000 0.825 356 Q CB 2.229 31.070 28.738 0.172 0.000 1.401 356 Q HN 0.735 nan 8.270 nan 0.000 0.404 357 R N 1.258 121.809 120.500 0.085 0.000 2.112 357 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 357 R C 0.922 177.249 176.300 0.044 0.000 1.080 357 R CA 1.095 57.229 56.100 0.057 0.000 0.996 357 R CB 0.220 30.553 30.300 0.056 0.000 0.902 357 R HN 0.743 nan 8.270 nan 0.000 0.449 358 G N 0.271 109.109 108.800 0.064 0.000 2.849 358 G HA2 0.145 4.105 3.960 -0.000 0.000 0.174 358 G HA3 0.145 4.105 3.960 -0.000 0.000 0.174 358 G C -0.151 174.706 174.900 -0.071 0.000 1.370 358 G CA -0.096 44.989 45.100 -0.023 0.000 1.040 358 G HN 0.218 nan 8.290 nan 0.000 0.582 359 S N -1.453 114.092 115.700 -0.258 0.000 2.665 359 S HA 0.294 4.764 4.470 -0.000 0.000 0.235 359 S C 0.024 174.409 174.600 -0.359 0.000 1.084 359 S CA -0.494 57.570 58.200 -0.228 0.000 1.151 359 S CB -0.042 63.045 63.200 -0.188 0.000 1.151 359 S HN 0.529 nan 8.310 nan 0.000 0.461 360 H N 0.542 119.471 119.070 -0.235 0.000 2.622 360 H HA 0.427 4.983 4.556 -0.001 0.000 0.269 360 H C -0.583 174.332 175.328 -0.688 0.000 0.977 360 H CA -0.026 55.708 56.048 -0.523 0.000 1.179 360 H CB 0.254 29.540 29.762 -0.793 0.000 1.458 360 H HN 0.489 nan 8.280 nan 0.000 0.531 361 F N 0.399 120.399 119.950 0.084 0.000 2.579 361 F HA 0.459 4.986 4.527 -0.001 0.000 0.324 361 F C 0.250 176.062 175.800 0.021 0.000 1.058 361 F CA -1.397 56.632 58.000 0.049 0.000 0.944 361 F CB 1.872 40.897 39.000 0.041 0.000 1.245 361 F HN -0.272 nan 8.300 nan 0.000 0.477 362 V N -1.050 118.997 119.914 0.221 0.000 3.078 362 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 362 V C -0.602 175.551 176.094 0.098 0.000 1.138 362 V CA -1.067 61.303 62.300 0.117 0.000 1.007 362 V CB 1.126 32.991 31.823 0.069 0.000 1.045 362 V HN 0.613 nan 8.190 nan 0.000 0.432 363 V N 0.000 119.948 119.914 0.057 0.000 2.409 363 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 363 V CA 0.000 62.320 62.300 0.034 0.000 1.235 363 V CB 0.000 31.833 31.823 0.017 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556