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 2o6m_1_B DATA FIRST_RESID 202 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASQLCH 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 0.000 177.495 177.584 -0.149 0.000 1.274 202 A CA 0.000 51.861 52.037 -0.293 0.000 0.836 202 A CB 0.000 18.745 19.000 -0.425 0.000 0.831 203 L N 0.614 121.797 121.223 -0.067 0.000 2.586 203 L HA 0.332 4.672 4.340 0.000 0.000 0.204 203 L C 1.364 178.228 176.870 -0.010 0.000 1.053 203 L CA 2.142 56.977 54.840 -0.009 0.000 0.856 203 L CB 0.396 42.469 42.059 0.024 0.000 1.192 203 L HN 0.686 nan 8.230 nan 0.000 0.484 204 T N -2.787 111.758 114.554 -0.014 0.000 2.828 204 T HA 0.076 4.427 4.350 0.000 0.000 0.290 204 T C 0.948 175.630 174.700 -0.030 0.000 1.019 204 T CA 0.255 62.346 62.100 -0.015 0.000 1.031 204 T CB 0.775 69.637 68.868 -0.010 0.000 1.001 204 T HN 0.235 nan 8.240 nan 0.000 0.531 205 N N 0.985 119.668 118.700 -0.029 0.000 2.084 205 N HA -0.093 4.647 4.740 0.000 0.000 0.190 205 N C 2.196 177.678 175.510 -0.046 0.000 1.030 205 N CA 1.840 54.866 53.050 -0.041 0.000 0.849 205 N CB -0.736 37.731 38.487 -0.033 0.000 1.012 205 N HN 0.793 nan 8.380 nan 0.000 0.423 206 A N 0.227 123.026 122.820 -0.034 0.000 1.908 206 A HA -0.225 4.095 4.320 0.000 0.000 0.218 206 A C 2.126 179.688 177.584 -0.036 0.000 1.181 206 A CA 1.672 53.690 52.037 -0.032 0.000 0.627 206 A CB -0.770 18.218 19.000 -0.020 0.000 0.818 206 A HN 0.548 nan 8.150 nan 0.000 0.445 207 Q N -0.816 118.964 119.800 -0.034 0.000 2.079 207 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 207 Q C 2.018 177.981 176.000 -0.062 0.000 0.974 207 Q CA 1.219 57.002 55.803 -0.034 0.000 0.840 207 Q CB -0.251 28.470 28.738 -0.027 0.000 0.898 207 Q HN 0.607 nan 8.270 nan 0.000 0.430 208 I N 0.865 121.382 120.570 -0.087 0.000 2.179 208 I HA -0.243 3.927 4.170 0.000 0.000 0.242 208 I C 2.256 178.277 176.117 -0.160 0.000 1.088 208 I CA 1.378 62.589 61.300 -0.147 0.000 1.357 208 I CB -1.116 36.793 38.000 -0.152 0.000 1.051 208 I HN 0.278 nan 8.210 nan 0.000 0.409 209 L N 0.613 121.765 121.223 -0.118 0.000 2.127 209 L HA -0.198 4.142 4.340 0.000 0.000 0.211 209 L C 2.746 179.564 176.870 -0.086 0.000 1.089 209 L CA 1.282 56.057 54.840 -0.108 0.000 0.757 209 L CB -0.764 41.248 42.059 -0.079 0.000 0.899 209 L HN 0.202 nan 8.230 nan 0.000 0.434 210 A N -0.258 122.525 122.820 -0.062 0.000 1.898 210 A HA -0.103 4.218 4.320 0.000 0.000 0.216 210 A C 2.338 179.913 177.584 -0.014 0.000 1.181 210 A CA 1.410 53.430 52.037 -0.028 0.000 0.620 210 A CB -0.637 18.358 19.000 -0.010 0.000 0.819 210 A HN 0.176 nan 8.150 nan 0.000 0.442 211 V N 0.424 120.306 119.914 -0.053 0.000 2.295 211 V HA -0.279 3.841 4.120 0.000 0.000 0.246 211 V C 2.433 178.493 176.094 -0.057 0.000 1.049 211 V CA 2.070 64.344 62.300 -0.042 0.000 1.024 211 V CB -0.725 30.939 31.823 -0.266 0.000 0.648 211 V HN 0.569 nan 8.190 nan 0.000 0.447 212 I N 0.141 120.601 120.570 -0.182 0.000 2.179 212 I HA -0.247 3.923 4.170 0.000 0.000 0.242 212 I C 2.321 178.415 176.117 -0.040 0.000 1.088 212 I CA 1.718 62.897 61.300 -0.201 0.000 1.357 212 I CB -0.567 37.272 38.000 -0.267 0.000 1.051 212 I HN 0.315 nan 8.210 nan 0.000 0.409 213 D N 0.608 120.987 120.400 -0.036 0.000 2.123 213 D HA -0.153 4.488 4.640 0.000 0.000 0.196 213 D C 2.393 178.707 176.300 0.023 0.000 0.992 213 D CA 1.874 55.867 54.000 -0.012 0.000 0.833 213 D CB -0.184 40.603 40.800 -0.022 0.000 0.954 213 D HN 0.375 nan 8.370 nan 0.000 0.455 214 S N -1.016 114.726 115.700 0.070 0.000 2.406 214 S HA -0.128 4.342 4.470 0.000 0.000 0.228 214 S C 1.999 176.670 174.600 0.117 0.000 1.020 214 S CA 0.315 58.581 58.200 0.110 0.000 0.965 214 S CB -0.779 62.526 63.200 0.175 0.000 0.798 214 S HN 0.464 nan 8.310 nan 0.000 0.488 215 W N 2.627 123.836 121.300 -0.151 0.000 2.378 215 W HA -0.009 4.651 4.660 0.000 0.000 0.313 215 W C 2.122 178.461 176.519 -0.300 0.000 1.197 215 W CA 1.700 58.785 57.345 -0.434 0.000 1.304 215 W CB -0.259 28.808 29.460 -0.657 0.000 1.148 215 W HN 0.300 nan 8.180 nan 0.000 0.494 216 E N -0.103 120.129 120.200 0.053 0.000 2.118 216 E HA -0.308 4.042 4.350 0.000 0.000 0.195 216 E C 1.848 178.270 176.600 -0.295 0.000 0.992 216 E CA 1.616 57.924 56.400 -0.154 0.000 0.804 216 E CB -0.335 29.352 29.700 -0.022 0.000 0.741 216 E HN 0.277 nan 8.360 nan 0.000 0.458 217 E N 0.768 120.861 120.200 -0.178 0.000 2.038 217 E HA -0.164 4.186 4.350 0.000 0.000 0.195 217 E C 2.003 178.470 176.600 -0.221 0.000 1.000 217 E CA 2.158 58.467 56.400 -0.152 0.000 0.803 217 E CB -0.396 29.266 29.700 -0.063 0.000 0.750 217 E HN 0.075 nan 8.360 nan 0.000 0.448 218 T N 0.029 114.439 114.554 -0.239 0.000 2.737 218 T HA -0.093 4.257 4.350 0.000 0.000 0.265 218 T C 1.938 176.198 174.700 -0.733 0.000 1.038 218 T CA 1.466 63.405 62.100 -0.267 0.000 1.144 218 T CB -0.423 68.435 68.868 -0.017 0.000 0.866 218 T HN 0.031 nan 8.240 nan 0.000 0.434 219 V N 1.538 120.756 119.914 -1.160 0.000 2.490 219 V HA -0.072 4.048 4.120 0.000 0.000 0.250 219 V C 2.786 178.265 176.094 -1.025 0.000 1.061 219 V CA 1.739 62.915 62.300 -1.873 0.000 1.064 219 V CB -1.264 29.515 31.823 -1.740 0.000 0.670 219 V HN 0.616 nan 8.190 nan 0.000 0.461 220 G N -1.082 107.351 108.800 -0.611 0.000 2.586 220 G HA2 -0.168 3.793 3.960 0.000 0.000 0.215 220 G HA3 -0.168 3.793 3.960 0.000 0.000 0.215 220 G C 1.306 176.162 174.900 -0.075 0.000 1.128 220 G CA 0.289 45.218 45.100 -0.285 0.000 0.774 220 G HN 0.487 nan 8.290 nan 0.000 0.543 221 Q N -0.389 119.315 119.800 -0.160 0.000 2.247 221 Q HA 0.260 4.600 4.340 0.000 0.000 0.211 221 Q C 0.251 176.324 176.000 0.121 0.000 0.861 221 Q CA -0.402 55.392 55.803 -0.015 0.000 0.949 221 Q CB 0.289 29.015 28.738 -0.020 0.000 1.115 221 Q HN 0.569 nan 8.270 nan 0.000 0.507 222 F N 2.432 122.327 119.950 -0.092 0.000 2.459 222 F HA 0.144 4.671 4.527 0.000 0.000 0.346 222 F C -1.525 174.194 175.800 -0.135 0.000 1.128 222 F CA -2.170 55.747 58.000 -0.139 0.000 1.268 222 F CB 0.356 39.248 39.000 -0.179 0.000 1.161 222 F HN -0.162 nan 8.300 nan 0.000 0.583 223 P HA -0.039 nan 4.420 nan 0.000 0.264 223 P C -0.829 176.375 177.300 -0.161 0.000 1.183 223 P CA 0.069 63.125 63.100 -0.075 0.000 0.763 223 P CB 0.502 32.156 31.700 -0.077 0.000 0.807 224 V N 5.791 125.542 119.914 -0.273 0.000 2.385 224 V HA 0.218 4.338 4.120 0.000 0.000 0.269 224 V C 0.386 176.344 176.094 -0.227 0.000 1.043 224 V CA -0.153 61.896 62.300 -0.417 0.000 0.906 224 V CB 0.505 31.993 31.823 -0.557 0.000 0.995 224 V HN 0.371 nan 8.190 nan 0.000 0.467 225 I N 3.977 124.434 120.570 -0.187 0.000 2.378 225 I HA 0.331 4.501 4.170 0.000 0.000 0.291 225 I C 0.524 176.422 176.117 -0.366 0.000 0.992 225 I CA -0.154 61.004 61.300 -0.237 0.000 1.154 225 I CB 1.763 39.647 38.000 -0.194 0.000 1.315 225 I HN 0.476 nan 8.210 nan 0.000 0.448 226 T N 5.973 120.280 114.554 -0.412 0.000 2.869 226 T HA 0.313 4.664 4.350 0.000 0.000 0.295 226 T C -0.141 174.153 174.700 -0.676 0.000 0.987 226 T CA -0.035 61.762 62.100 -0.504 0.000 1.109 226 T CB 0.296 68.918 68.868 -0.410 0.000 0.932 226 T HN 0.298 nan 8.240 nan 0.000 0.518 227 H N 2.311 121.195 119.070 -0.311 0.000 2.744 227 H HA 0.235 4.791 4.556 0.000 0.000 0.339 227 H C -0.290 174.871 175.328 -0.279 0.000 1.004 227 H CA -0.573 55.353 56.048 -0.203 0.000 1.257 227 H CB 0.969 30.680 29.762 -0.085 0.000 1.552 227 H HN 0.620 nan 8.280 nan 0.000 0.522 228 H N 2.640 121.740 119.070 0.051 0.000 2.668 228 H HA 0.283 4.840 4.556 0.001 0.000 0.303 228 H C 0.446 175.788 175.328 0.024 0.000 1.074 228 H CA -0.357 55.700 56.048 0.015 0.000 1.406 228 H CB 1.673 31.435 29.762 -0.000 0.000 1.442 228 H HN 0.356 nan 8.280 nan 0.000 0.482 229 V N 1.523 121.499 119.914 0.103 0.000 3.001 229 V HA 0.548 4.668 4.120 0.000 0.000 0.314 229 V C -2.719 173.394 176.094 0.032 0.000 1.099 229 V CA -2.753 59.577 62.300 0.051 0.000 0.989 229 V CB 2.590 34.422 31.823 0.015 0.000 1.040 229 V HN 0.487 nan 8.190 nan 0.000 0.434 230 P HA 0.351 nan 4.420 nan 0.000 0.276 230 P C 0.093 177.376 177.300 -0.028 0.000 1.235 230 P CA -0.057 63.038 63.100 -0.010 0.000 0.772 230 P CB 1.460 33.148 31.700 -0.019 0.000 0.871 231 L N 1.850 123.056 121.223 -0.028 0.000 2.616 231 L HA 0.349 4.689 4.340 0.000 0.000 0.229 231 L C 1.220 178.051 176.870 -0.065 0.000 1.110 231 L CA 0.382 55.201 54.840 -0.034 0.000 0.884 231 L CB -0.323 41.729 42.059 -0.013 0.000 1.115 231 L HN 0.689 nan 8.230 nan 0.000 0.481 232 G N -0.742 108.007 108.800 -0.086 0.000 2.663 232 G HA2 0.134 4.095 3.960 0.000 0.000 0.686 232 G HA3 0.134 4.095 3.960 0.000 0.000 0.686 232 G C 0.482 175.343 174.900 -0.066 0.000 1.288 232 G CA -0.467 44.556 45.100 -0.128 0.000 0.836 232 G HN 0.456 nan 8.290 nan 0.000 0.584 233 G N -0.995 107.771 108.800 -0.057 0.000 2.203 233 G HA2 0.342 4.302 3.960 0.000 0.000 0.263 233 G HA3 0.342 4.302 3.960 0.000 0.000 0.263 233 G C 2.196 177.091 174.900 -0.009 0.000 1.012 233 G CA 1.152 46.239 45.100 -0.021 0.000 0.749 233 G HN 3.087 nan 8.290 nan 0.000 0.512 234 G N -1.912 106.882 108.800 -0.009 0.000 2.168 234 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 234 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 234 G C 0.387 175.287 174.900 -0.001 0.000 0.997 234 G CA 0.922 46.022 45.100 0.001 0.000 0.708 234 G HN 1.318 nan 8.290 nan 0.000 0.520 235 L N -1.029 120.191 121.223 -0.005 0.000 2.332 235 L HA 0.779 5.119 4.340 0.000 0.000 0.269 235 L C 0.371 177.243 176.870 0.004 0.000 1.016 235 L CA -0.896 53.944 54.840 0.001 0.000 0.809 235 L CB 1.924 43.984 42.059 0.001 0.000 1.280 235 L HN 0.258 nan 8.230 nan 0.000 0.447 236 Q N -0.374 119.436 119.800 0.016 0.000 2.389 236 Q HA 0.660 5.001 4.340 0.000 0.000 0.277 236 Q C -1.070 174.960 176.000 0.051 0.000 1.082 236 Q CA -0.538 55.284 55.803 0.031 0.000 0.810 236 Q CB 2.688 31.445 28.738 0.032 0.000 1.374 236 Q HN 0.777 nan 8.270 nan 0.000 0.422 237 G N 0.452 109.288 108.800 0.061 0.000 3.015 237 G HA2 0.671 4.631 3.960 0.000 0.000 0.281 237 G HA3 0.671 4.631 3.960 0.000 0.000 0.281 237 G C -1.309 173.630 174.900 0.064 0.000 1.386 237 G CA -0.458 44.680 45.100 0.062 0.000 0.959 237 G HN 0.457 nan 8.290 nan 0.000 0.522 238 T N 0.508 115.069 114.554 0.011 0.000 2.841 238 T HA 0.568 4.918 4.350 0.000 0.000 0.285 238 T C -1.035 173.567 174.700 -0.163 0.000 0.991 238 T CA -0.238 61.776 62.100 -0.143 0.000 0.966 238 T CB 1.412 70.183 68.868 -0.162 0.000 0.962 238 T HN 0.187 nan 8.240 nan 0.000 0.438 239 L N 3.087 124.168 121.223 -0.236 0.000 2.342 239 L HA 0.528 4.868 4.340 0.000 0.000 0.271 239 L C -0.571 176.163 176.870 -0.227 0.000 1.008 239 L CA -0.725 54.059 54.840 -0.095 0.000 0.818 239 L CB 1.403 43.434 42.059 -0.046 0.000 1.296 239 L HN 0.685 nan 8.230 nan 0.000 0.427 240 H N 0.495 119.720 119.070 0.259 0.000 2.718 240 H HA 0.452 5.008 4.556 0.001 0.000 0.295 240 H C -0.788 174.692 175.328 0.253 0.000 1.051 240 H CA -0.434 55.707 56.048 0.154 0.000 1.260 240 H CB 0.844 30.653 29.762 0.078 0.000 1.403 240 H HN 0.464 nan 8.280 nan 0.000 0.488 241 C N 3.205 122.690 119.300 0.308 0.000 2.388 241 C HA 0.252 4.712 4.460 0.000 0.000 0.362 241 C C -0.215 174.873 174.990 0.164 0.000 1.266 241 C CA -0.792 58.416 59.018 0.317 0.000 2.028 241 C CB -0.800 27.181 27.740 0.402 0.000 2.440 241 C HN 0.711 nan 8.230 nan 0.000 0.547 242 Y N 1.898 122.222 120.300 0.040 0.000 2.594 242 Y HA 0.300 4.850 4.550 0.001 0.000 0.342 242 Y C 0.774 176.770 175.900 0.160 0.000 1.010 242 Y CA -0.174 57.962 58.100 0.060 0.000 1.270 242 Y CB 0.026 38.455 38.460 -0.051 0.000 1.125 242 Y HN 0.637 nan 8.280 nan 0.000 0.513 243 E N 3.719 124.026 120.200 0.177 0.000 2.200 243 E HA 0.256 4.606 4.350 0.000 0.000 0.283 243 E C -0.363 176.075 176.600 -0.270 0.000 1.015 243 E CA -0.733 55.700 56.400 0.054 0.000 0.819 243 E CB 2.068 31.794 29.700 0.042 0.000 1.081 243 E HN 0.577 nan 8.360 nan 0.000 0.397 244 I N 4.136 124.366 120.570 -0.565 0.000 2.692 244 I HA 0.064 4.234 4.170 0.000 0.000 0.284 244 I C -2.160 173.573 176.117 -0.639 0.000 1.159 244 I CA -1.840 58.704 61.300 -1.260 0.000 1.423 244 I CB 0.784 37.901 38.000 -1.471 0.000 1.380 244 I HN 0.289 nan 8.210 nan 0.000 0.580 245 P HA -0.023 nan 4.420 nan 0.000 0.270 245 P C 0.406 177.727 177.300 0.035 0.000 1.221 245 P CA 0.067 63.039 63.100 -0.213 0.000 0.788 245 P CB 0.512 32.060 31.700 -0.253 0.000 0.904 246 L N -0.135 121.124 121.223 0.061 0.000 2.240 246 L HA 0.100 4.440 4.340 0.000 0.000 0.211 246 L C 1.092 178.119 176.870 0.261 0.000 1.106 246 L CA 0.909 55.858 54.840 0.181 0.000 0.793 246 L CB -0.307 41.813 42.059 0.102 0.000 0.927 246 L HN 0.398 nan 8.230 nan 0.000 0.446 247 A N -0.782 122.073 122.820 0.059 0.000 2.527 247 A HA 0.775 5.096 4.320 0.000 0.000 0.293 247 A C -0.591 176.604 177.584 -0.648 0.000 1.117 247 A CA -0.334 51.655 52.037 -0.080 0.000 0.723 247 A CB 0.906 19.878 19.000 -0.047 0.000 1.313 247 A HN 0.013 nan 8.150 nan 0.000 0.411 248 A N 1.804 124.173 122.820 -0.752 0.000 2.498 248 A HA 0.567 4.887 4.320 0.000 0.000 0.239 248 A C -1.725 175.605 177.584 -0.423 0.000 1.068 248 A CA -0.602 50.920 52.037 -0.858 0.000 0.766 248 A CB -0.752 18.057 19.000 -0.319 0.000 1.003 248 A HN 0.666 nan 8.150 nan 0.000 0.497 249 P HA 0.315 nan 4.420 nan 0.000 0.282 249 P C -0.752 176.271 177.300 -0.463 0.000 1.249 249 P CA -0.057 62.840 63.100 -0.338 0.000 0.806 249 P CB 0.543 32.172 31.700 -0.119 0.000 0.984 250 Y N 0.626 120.912 120.300 -0.024 0.000 2.509 250 Y HA 0.407 4.957 4.550 0.000 0.000 0.270 250 Y C 1.609 177.413 175.900 -0.161 0.000 1.103 250 Y CA 0.884 58.879 58.100 -0.176 0.000 1.278 250 Y CB 0.086 38.465 38.460 -0.136 0.000 1.087 250 Y HN 0.716 nan 8.280 nan 0.000 0.542 251 G N -0.649 108.270 108.800 0.198 0.000 2.316 251 G HA2 0.069 4.030 3.960 0.000 0.000 0.468 251 G HA3 0.069 4.030 3.960 0.000 0.000 0.468 251 G C -1.413 173.742 174.900 0.424 0.000 1.523 251 G CA -1.161 44.111 45.100 0.285 0.000 0.972 251 G HN -0.127 nan 8.290 nan 0.000 0.667 252 V N 1.757 121.867 119.914 0.328 0.000 2.555 252 V HA 0.318 4.438 4.120 0.000 0.000 0.299 252 V C 1.951 178.264 176.094 0.365 0.000 1.012 252 V CA 2.399 64.868 62.300 0.281 0.000 1.180 252 V CB 0.223 32.163 31.823 0.195 0.000 0.887 252 V HN 2.773 nan 8.190 nan 0.000 0.476 253 G N 4.420 113.346 108.800 0.211 0.000 2.217 253 G HA2 -0.249 3.712 3.960 0.000 0.000 0.246 253 G HA3 -0.249 3.712 3.960 0.000 0.000 0.246 253 G C -0.149 174.764 174.900 0.020 0.000 0.990 253 G CA -0.139 44.951 45.100 -0.018 0.000 0.627 253 G HN 0.541 nan 8.290 nan 0.000 0.522 254 F N 1.487 121.624 119.950 0.311 0.000 2.422 254 F HA 0.779 5.306 4.527 0.001 0.000 0.333 254 F C 0.552 176.517 175.800 0.276 0.000 1.095 254 F CA -0.101 58.090 58.000 0.319 0.000 1.038 254 F CB 2.226 41.385 39.000 0.265 0.000 1.156 254 F HN 0.445 nan 8.300 nan 0.000 0.483 255 A N 2.838 125.898 122.820 0.399 0.000 2.520 255 A HA 0.543 4.863 4.320 0.000 0.000 0.298 255 A C -1.226 176.458 177.584 0.167 0.000 1.051 255 A CA -0.983 51.221 52.037 0.279 0.000 0.690 255 A CB 1.547 20.675 19.000 0.213 0.000 1.281 255 A HN 0.705 nan 8.150 nan 0.000 0.402 256 K N 1.825 122.227 120.400 0.003 0.000 2.312 256 K HA 0.169 4.489 4.320 0.000 0.000 0.287 256 K C 0.143 176.693 176.600 -0.084 0.000 1.062 256 K CA -0.217 55.987 56.287 -0.139 0.000 0.934 256 K CB 0.385 32.744 32.500 -0.236 0.000 1.027 256 K HN 0.769 nan 8.250 nan 0.000 0.478 257 N N 3.015 121.636 118.700 -0.132 0.000 2.205 257 N HA 0.106 4.847 4.740 0.000 0.000 0.201 257 N C 0.054 175.490 175.510 -0.123 0.000 1.128 257 N CA -0.293 52.712 53.050 -0.075 0.000 0.867 257 N CB 1.141 39.616 38.487 -0.020 0.000 0.996 257 N HN 0.536 nan 8.380 nan 0.000 0.503 258 G N 0.317 108.973 108.800 -0.239 0.000 2.576 258 G HA2 0.398 4.358 3.960 0.000 0.000 0.290 258 G HA3 0.398 4.358 3.960 0.000 0.000 0.290 258 G C -2.527 172.181 174.900 -0.320 0.000 1.442 258 G CA -0.891 44.075 45.100 -0.224 0.000 0.792 258 G HN -0.269 nan 8.290 nan 0.000 0.491 259 P HA -0.107 nan 4.420 nan 0.000 0.217 259 P C 1.440 178.561 177.300 -0.298 0.000 1.162 259 P CA 2.700 65.699 63.100 -0.169 0.000 0.901 259 P CB 0.186 31.834 31.700 -0.086 0.000 0.793 260 T N -4.448 109.870 114.554 -0.395 0.000 3.448 260 T HA 0.384 4.734 4.350 0.000 0.000 0.271 260 T C 0.117 174.266 174.700 -0.919 0.000 1.002 260 T CA -0.644 61.110 62.100 -0.577 0.000 0.995 260 T CB -0.115 68.703 68.868 -0.083 0.000 1.153 260 T HN -0.203 nan 8.240 nan 0.000 0.510 261 R N 0.871 120.647 120.500 -1.206 0.000 2.621 261 R HA 0.585 4.926 4.340 0.000 0.000 0.284 261 R C -1.328 174.464 176.300 -0.846 0.000 0.998 261 R CA -0.528 55.158 56.100 -0.690 0.000 0.895 261 R CB 1.655 31.800 30.300 -0.258 0.000 1.195 261 R HN 0.435 nan 8.270 nan 0.000 0.450 262 W N 1.183 122.567 121.300 0.141 0.000 3.062 262 W HA 0.463 5.123 4.660 0.000 0.000 0.336 262 W C -0.409 176.243 176.519 0.222 0.000 1.224 262 W CA -0.596 56.827 57.345 0.131 0.000 1.159 262 W CB 1.973 31.515 29.460 0.136 0.000 1.454 262 W HN 0.298 nan 8.180 nan 0.000 0.569 263 Q N 0.637 120.708 119.800 0.451 0.000 2.397 263 Q HA 0.319 4.659 4.340 0.000 0.000 0.275 263 Q C -1.675 174.533 176.000 0.346 0.000 1.090 263 Q CA -0.991 55.029 55.803 0.363 0.000 0.809 263 Q CB 3.532 32.398 28.738 0.213 0.000 1.362 263 Q HN 0.309 nan 8.270 nan 0.000 0.431 264 Y N 1.761 122.155 120.300 0.156 0.000 2.330 264 Y HA 0.445 4.995 4.550 0.000 0.000 0.336 264 Y C -0.953 175.029 175.900 0.136 0.000 1.036 264 Y CA -0.513 57.552 58.100 -0.057 0.000 1.125 264 Y CB 1.089 39.546 38.460 -0.006 0.000 1.194 264 Y HN 0.448 nan 8.280 nan 0.000 0.469 265 K N 6.048 126.209 120.400 -0.399 0.000 2.397 265 K HA 0.618 4.939 4.320 0.000 0.000 0.253 265 K C -1.315 175.062 176.600 -0.372 0.000 0.932 265 K CA -0.830 55.285 56.287 -0.286 0.000 0.795 265 K CB 0.960 33.368 32.500 -0.153 0.000 1.159 265 K HN 0.656 nan 8.250 nan 0.000 0.424 266 R N 1.882 122.284 120.500 -0.163 0.000 2.673 266 R HA 0.321 4.661 4.340 0.000 0.000 0.281 266 R C -1.198 175.110 176.300 0.013 0.000 0.991 266 R CA -0.837 55.229 56.100 -0.058 0.000 0.896 266 R CB 2.237 32.596 30.300 0.098 0.000 1.201 266 R HN 0.643 nan 8.270 nan 0.000 0.457 267 T N 3.825 118.388 114.554 0.014 0.000 2.753 267 T HA 0.455 4.805 4.350 0.000 0.000 0.297 267 T C 0.155 174.897 174.700 0.071 0.000 0.981 267 T CA -0.412 61.704 62.100 0.027 0.000 0.956 267 T CB 0.340 69.207 68.868 -0.001 0.000 0.936 267 T HN 0.196 nan 8.240 nan 0.000 0.463 268 I N 3.633 124.282 120.570 0.131 0.000 2.382 268 I HA 0.345 4.515 4.170 0.000 0.000 0.285 268 I C 0.656 176.831 176.117 0.098 0.000 1.007 268 I CA -0.885 60.490 61.300 0.125 0.000 1.142 268 I CB 0.294 38.392 38.000 0.163 0.000 1.289 268 I HN 0.790 nan 8.210 nan 0.000 0.453 269 N N 5.687 124.421 118.700 0.058 0.000 2.738 269 N HA -0.217 4.523 4.740 0.000 0.000 0.249 269 N C 0.283 175.809 175.510 0.027 0.000 1.047 269 N CA 0.539 53.613 53.050 0.040 0.000 0.707 269 N CB -0.574 37.941 38.487 0.048 0.000 0.937 269 N HN 0.724 nan 8.380 nan 0.000 0.545 270 Q N -3.426 116.384 119.800 0.017 0.000 2.305 270 Q HA -0.229 4.111 4.340 0.000 0.000 0.203 270 Q C -0.292 175.695 176.000 -0.023 0.000 0.663 270 Q CA 1.493 57.294 55.803 -0.002 0.000 1.389 270 Q CB -0.898 27.837 28.738 -0.005 0.000 1.566 270 Q HN 0.444 nan 8.270 nan 0.000 0.755 271 V N 1.169 121.070 119.914 -0.022 0.000 2.398 271 V HA 0.522 4.643 4.120 0.000 0.000 0.286 271 V C 0.092 176.095 176.094 -0.152 0.000 1.026 271 V CA -0.239 62.002 62.300 -0.099 0.000 0.868 271 V CB 1.714 33.467 31.823 -0.116 0.000 0.982 271 V HN 0.143 nan 8.190 nan 0.000 0.443 272 V N 5.680 125.464 119.914 -0.217 0.000 2.488 272 V HA 0.582 4.702 4.120 0.000 0.000 0.277 272 V C -0.042 175.790 176.094 -0.437 0.000 1.046 272 V CA -0.196 61.967 62.300 -0.229 0.000 0.986 272 V CB 0.625 32.345 31.823 -0.172 0.000 0.989 272 V HN 0.897 nan 8.190 nan 0.000 0.475 273 H N 4.898 123.783 119.070 -0.309 0.000 2.524 273 H HA 0.704 5.260 4.556 0.000 0.000 0.353 273 H C -0.491 174.309 175.328 -0.881 0.000 1.136 273 H CA -0.659 55.016 56.048 -0.622 0.000 1.193 273 H CB 2.433 31.804 29.762 -0.650 0.000 1.558 273 H HN 0.802 nan 8.280 nan 0.000 0.515 274 R N 2.673 122.608 120.500 -0.942 0.000 2.548 274 R HA 0.238 4.578 4.340 0.000 0.000 0.280 274 R C -1.557 174.395 176.300 -0.579 0.000 1.061 274 R CA -0.544 55.184 56.100 -0.620 0.000 0.915 274 R CB 1.902 32.041 30.300 -0.267 0.000 1.210 274 R HN 0.515 nan 8.270 nan 0.000 0.442 275 W N 1.701 123.065 121.300 0.106 0.000 2.967 275 W HA 0.471 5.131 4.660 0.000 0.000 0.342 275 W C 0.148 176.770 176.519 0.173 0.000 1.162 275 W CA -1.535 55.885 57.345 0.125 0.000 1.085 275 W CB 1.445 30.961 29.460 0.094 0.000 1.460 275 W HN 0.791 nan 8.180 nan 0.000 0.584 276 G N 0.703 109.768 108.800 0.442 0.000 2.378 276 G HA2 0.182 4.142 3.960 0.000 0.000 0.255 276 G HA3 0.182 4.142 3.960 0.000 0.000 0.255 276 G C 1.053 176.214 174.900 0.435 0.000 1.270 276 G CA 0.254 45.590 45.100 0.393 0.000 0.876 276 G HN 0.502 nan 8.290 nan 0.000 0.521 277 S N 1.933 117.933 115.700 0.499 0.000 2.413 277 S HA -0.280 4.190 4.470 0.000 0.000 0.237 277 S C 1.580 176.504 174.600 0.541 0.000 1.044 277 S CA 2.006 60.578 58.200 0.621 0.000 1.024 277 S CB -0.464 63.216 63.200 0.799 0.000 0.829 277 S HN 0.745 nan 8.310 nan 0.000 0.475 278 H N 0.710 120.070 119.070 0.483 0.000 2.553 278 H HA 0.204 4.760 4.556 0.000 0.000 0.265 278 H C 2.322 177.743 175.328 0.155 0.000 0.964 278 H CA 0.978 57.217 56.048 0.317 0.000 1.156 278 H CB 0.231 30.145 29.762 0.254 0.000 1.411 278 H HN 0.730 nan 8.280 nan 0.000 0.558 279 T N -2.408 112.287 114.554 0.234 0.000 3.067 279 T HA -0.038 4.312 4.350 0.000 0.000 0.257 279 T C 2.060 176.520 174.700 -0.399 0.000 1.105 279 T CA 0.482 62.644 62.100 0.104 0.000 1.104 279 T CB -0.569 68.457 68.868 0.262 0.000 0.925 279 T HN 0.069 nan 8.240 nan 0.000 0.498 280 V N 2.875 122.378 119.914 -0.685 0.000 2.317 280 V HA -0.121 3.999 4.120 0.000 0.000 0.251 280 V C -0.120 175.309 176.094 -1.109 0.000 1.065 280 V CA 2.031 63.680 62.300 -1.085 0.000 1.049 280 V CB -1.755 29.080 31.823 -1.645 0.000 0.651 280 V HN 0.425 nan 8.190 nan 0.000 0.450 281 P HA -0.117 nan 4.420 nan 0.000 0.221 281 P C 0.888 177.546 177.300 -1.070 0.000 1.145 281 P CA 1.372 63.759 63.100 -1.188 0.000 0.795 281 P CB -0.111 30.765 31.700 -1.373 0.000 0.775 282 F N -2.721 116.834 119.950 -0.657 0.000 2.684 282 F HA 0.185 4.712 4.527 0.000 0.000 0.298 282 F C 1.478 176.839 175.800 -0.732 0.000 1.120 282 F CA -0.339 57.201 58.000 -0.767 0.000 1.332 282 F CB -0.805 37.411 39.000 -1.307 0.000 0.986 282 F HN -0.237 nan 8.300 nan 0.000 0.524 283 L N 0.167 121.093 121.223 -0.496 0.000 2.261 283 L HA -0.146 4.194 4.340 0.000 0.000 0.216 283 L C 1.918 178.637 176.870 -0.252 0.000 1.114 283 L CA 1.403 56.002 54.840 -0.401 0.000 0.777 283 L CB -0.567 41.198 42.059 -0.491 0.000 0.910 283 L HN 0.197 nan 8.230 nan 0.000 0.440 284 L N -1.356 119.733 121.223 -0.224 0.000 2.529 284 L HA 0.124 4.464 4.340 0.000 0.000 0.223 284 L C 0.979 177.790 176.870 -0.098 0.000 1.113 284 L CA 0.322 55.081 54.840 -0.136 0.000 0.861 284 L CB -0.678 41.309 42.059 -0.119 0.000 1.012 284 L HN 0.205 nan 8.230 nan 0.000 0.461 285 E N 0.785 120.904 120.200 -0.134 0.000 2.345 285 E HA 0.266 4.616 4.350 0.000 0.000 0.259 285 E C -1.979 174.620 176.600 -0.003 0.000 1.117 285 E CA -2.023 54.334 56.400 -0.072 0.000 0.913 285 E CB 0.011 29.636 29.700 -0.125 0.000 1.057 285 E HN -0.016 nan 8.360 nan 0.000 0.432 286 P HA -0.007 nan 4.420 nan 0.000 0.268 286 P C 0.075 177.526 177.300 0.250 0.000 1.204 286 P CA 0.067 63.240 63.100 0.122 0.000 0.768 286 P CB 0.355 32.118 31.700 0.105 0.000 0.842 287 D N 0.880 121.419 120.400 0.231 0.000 2.328 287 D HA -0.016 4.625 4.640 0.000 0.000 0.226 287 D C -0.143 176.297 176.300 0.235 0.000 1.066 287 D CA 0.008 54.219 54.000 0.351 0.000 0.861 287 D CB -0.756 40.200 40.800 0.259 0.000 0.912 287 D HN 0.504 nan 8.370 nan 0.000 0.521 288 N N -1.219 117.570 118.700 0.149 0.000 2.710 288 N HA 0.452 5.193 4.740 0.000 0.000 0.257 288 N C -1.998 173.530 175.510 0.030 0.000 1.327 288 N CA -1.120 51.961 53.050 0.051 0.000 0.861 288 N CB 1.480 39.992 38.487 0.042 0.000 1.532 288 N HN -0.040 nan 8.380 nan 0.000 0.499 289 I N 0.395 120.958 120.570 -0.012 0.000 2.571 289 I HA 0.473 4.643 4.170 0.000 0.000 0.289 289 I C -0.801 175.307 176.117 -0.016 0.000 1.115 289 I CA -0.127 61.167 61.300 -0.011 0.000 1.045 289 I CB 1.245 39.225 38.000 -0.032 0.000 1.238 289 I HN 0.872 nan 8.210 nan 0.000 0.424 290 N N 5.350 124.047 118.700 -0.005 0.000 2.710 290 N HA -0.210 4.530 4.740 0.000 0.000 0.249 290 N C 0.922 176.427 175.510 -0.007 0.000 1.059 290 N CA 0.674 53.721 53.050 -0.006 0.000 0.720 290 N CB -1.040 37.440 38.487 -0.011 0.000 0.983 290 N HN 1.364 nan 8.380 nan 0.000 0.544 291 G N -0.697 108.101 108.800 -0.003 0.000 2.155 291 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 291 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 291 G C -0.122 174.772 174.900 -0.010 0.000 0.983 291 G CA 0.890 45.989 45.100 -0.002 0.000 0.676 291 G HN 0.497 nan 8.290 nan 0.000 0.528 292 K N 0.602 120.988 120.400 -0.022 0.000 2.270 292 K HA 0.523 4.843 4.320 0.000 0.000 0.255 292 K C 0.173 176.738 176.600 -0.059 0.000 0.936 292 K CA -0.606 55.657 56.287 -0.040 0.000 0.809 292 K CB 1.449 33.918 32.500 -0.052 0.000 1.131 292 K HN 0.069 nan 8.250 nan 0.000 0.427 293 T N 1.862 116.378 114.554 -0.063 0.000 2.902 293 T HA -0.003 4.347 4.350 0.000 0.000 0.301 293 T C 0.252 174.822 174.700 -0.217 0.000 1.012 293 T CA -0.141 61.910 62.100 -0.082 0.000 1.151 293 T CB -0.084 68.752 68.868 -0.053 0.000 0.946 293 T HN 0.524 nan 8.240 nan 0.000 0.542 294 C N 4.060 123.174 119.300 -0.309 0.000 2.536 294 C HA 0.652 5.112 4.460 0.000 0.000 0.396 294 C C 1.251 175.483 174.990 -1.263 0.000 1.279 294 C CA -0.715 57.787 59.018 -0.860 0.000 2.148 294 C CB -0.314 26.778 27.740 -1.080 0.000 2.584 294 C HN 1.040 nan 8.230 nan 0.000 0.579 295 T N -0.288 113.450 114.554 -1.361 0.000 2.906 295 T HA 0.695 5.046 4.350 0.000 0.000 0.295 295 T C -0.515 173.745 174.700 -0.732 0.000 1.061 295 T CA -0.580 60.959 62.100 -0.935 0.000 1.000 295 T CB 1.523 70.168 68.868 -0.371 0.000 1.103 295 T HN 0.964 nan 8.240 nan 0.000 0.486 296 A N 1.958 124.736 122.820 -0.071 0.000 2.444 296 A HA 0.520 4.840 4.320 0.000 0.000 0.287 296 A C 0.640 178.254 177.584 0.049 0.000 1.195 296 A CA -0.357 51.863 52.037 0.304 0.000 0.858 296 A CB -0.627 18.686 19.000 0.521 0.000 1.117 296 A HN 0.903 nan 8.150 nan 0.000 0.521 297 S N 2.190 117.884 115.700 -0.011 0.000 2.422 297 S HA 0.304 4.774 4.470 0.000 0.000 0.298 297 S C 0.022 174.575 174.600 -0.078 0.000 1.118 297 S CA -0.455 57.696 58.200 -0.083 0.000 1.083 297 S CB 0.400 63.525 63.200 -0.125 0.000 0.971 297 S HN 0.727 nan 8.310 nan 0.000 0.478 298 Q N 5.174 124.881 119.800 -0.155 0.000 2.423 298 Q HA 0.258 4.598 4.340 0.000 0.000 0.235 298 Q C 0.574 176.372 176.000 -0.337 0.000 1.100 298 Q CA -0.408 55.275 55.803 -0.200 0.000 0.908 298 Q CB 0.223 28.817 28.738 -0.239 0.000 1.312 298 Q HN 0.691 nan 8.270 nan 0.000 0.497 299 L N 2.913 123.993 121.223 -0.239 0.000 2.187 299 L HA -0.184 4.156 4.340 0.000 0.000 0.213 299 L C 1.845 178.483 176.870 -0.385 0.000 1.100 299 L CA 1.229 55.883 54.840 -0.310 0.000 0.765 299 L CB -1.006 40.965 42.059 -0.146 0.000 0.904 299 L HN 0.914 nan 8.230 nan 0.000 0.437 300 C N -2.913 116.215 119.300 -0.286 0.000 2.626 300 C HA 0.159 4.619 4.460 0.000 0.000 0.266 300 C C 1.057 175.994 174.990 -0.088 0.000 1.317 300 C CA -0.625 58.273 59.018 -0.201 0.000 1.716 300 C CB -1.442 26.204 27.740 -0.157 0.000 1.819 300 C HN 0.614 nan 8.230 nan 0.000 0.578 301 H N 1.309 120.328 119.070 -0.084 0.000 2.713 301 H HA -0.186 4.370 4.556 0.001 0.000 0.311 301 H C -0.197 175.087 175.328 -0.074 0.000 1.175 301 H CA 1.637 57.633 56.048 -0.086 0.000 1.143 301 H CB -1.855 27.842 29.762 -0.109 0.000 1.434 301 H HN 0.792 nan 8.280 nan 0.000 0.418 302 N N 0.483 119.191 118.700 0.012 0.000 2.675 302 N HA 0.058 4.798 4.740 0.000 0.000 0.254 302 N C 1.228 176.792 175.510 0.090 0.000 1.224 302 N CA 0.404 53.468 53.050 0.024 0.000 0.777 302 N CB 0.677 39.142 38.487 -0.036 0.000 1.256 302 N HN 0.219 nan 8.380 nan 0.000 0.531 303 T N 0.576 115.211 114.554 0.134 0.000 2.653 303 T HA -0.293 4.057 4.350 0.000 0.000 0.267 303 T C 1.574 176.526 174.700 0.420 0.000 1.037 303 T CA 1.310 63.569 62.100 0.266 0.000 1.159 303 T CB -0.209 68.857 68.868 0.331 0.000 0.859 303 T HN 0.476 nan 8.240 nan 0.000 0.449 304 R N 0.207 120.914 120.500 0.346 0.000 2.193 304 R HA 0.098 4.438 4.340 0.000 0.000 0.229 304 R C 1.680 178.100 176.300 0.200 0.000 1.110 304 R CA 0.617 56.811 56.100 0.156 0.000 0.988 304 R CB -0.995 29.378 30.300 0.121 0.000 0.871 304 R HN 0.542 nan 8.270 nan 0.000 0.458 305 C N 0.887 120.332 119.300 0.241 0.000 2.662 305 C HA 0.038 4.498 4.460 0.000 0.000 0.420 305 C C 0.746 175.920 174.990 0.307 0.000 1.314 305 C CA -0.261 58.931 59.018 0.291 0.000 1.963 305 C CB -0.093 27.803 27.740 0.261 0.000 2.686 305 C HN 0.474 nan 8.230 nan 0.000 0.609 306 H N 1.910 121.112 119.070 0.221 0.000 2.767 306 H HA 0.286 4.842 4.556 0.000 0.000 0.260 306 H C 0.233 175.620 175.328 0.098 0.000 1.172 306 H CA -0.202 55.986 56.048 0.232 0.000 1.048 306 H CB -0.261 29.500 29.762 -0.001 0.000 1.697 306 H HN 0.649 nan 8.280 nan 0.000 0.606 307 N N 3.446 122.189 118.700 0.071 0.000 2.429 307 N HA -0.032 4.708 4.740 0.000 0.000 0.271 307 N C -1.476 174.012 175.510 -0.037 0.000 1.272 307 N CA -1.366 51.568 53.050 -0.192 0.000 0.921 307 N CB 1.184 39.402 38.487 -0.448 0.000 1.128 307 N HN 0.173 nan 8.380 nan 0.000 0.481 308 P HA -0.137 nan 4.420 nan 0.000 0.221 308 P C 1.139 178.458 177.300 0.032 0.000 1.145 308 P CA 0.992 64.116 63.100 0.041 0.000 0.795 308 P CB 0.323 32.023 31.700 -0.000 0.000 0.775 309 L N -1.267 119.951 121.223 -0.008 0.000 2.610 309 L HA -0.003 4.337 4.340 0.000 0.000 0.232 309 L C 1.759 178.802 176.870 0.289 0.000 1.149 309 L CA 0.694 55.589 54.840 0.091 0.000 0.872 309 L CB -0.990 41.102 42.059 0.055 0.000 0.992 309 L HN 0.157 nan 8.230 nan 0.000 0.447 310 H N -0.843 118.269 119.070 0.070 0.000 2.528 310 H HA 0.389 4.945 4.556 0.000 0.000 0.282 310 H C -0.164 175.195 175.328 0.052 0.000 1.097 310 H CA -0.376 55.706 56.048 0.056 0.000 1.121 310 H CB 0.750 30.549 29.762 0.063 0.000 1.590 310 H HN 0.166 nan 8.280 nan 0.000 0.553 311 L N 1.039 122.400 121.223 0.229 0.000 2.371 311 L HA 0.507 4.848 4.340 0.000 0.000 0.262 311 L C -0.357 176.744 176.870 0.385 0.000 1.006 311 L CA -1.088 53.915 54.840 0.271 0.000 0.818 311 L CB 2.387 44.656 42.059 0.350 0.000 1.354 311 L HN 0.208 nan 8.230 nan 0.000 0.415 312 C N -1.594 117.883 119.300 0.294 0.000 3.236 312 C HA 0.579 5.039 4.460 0.000 0.000 0.312 312 C C -1.266 173.581 174.990 -0.239 0.000 1.374 312 C CA -0.833 58.253 59.018 0.113 0.000 1.455 312 C CB 2.192 29.945 27.740 0.021 0.000 1.834 312 C HN 0.988 nan 8.230 nan 0.000 0.460 313 W N 2.766 123.575 121.300 -0.818 0.000 2.338 313 W HA 0.547 5.207 4.660 0.000 0.000 0.315 313 W C -0.652 175.630 176.519 -0.395 0.000 1.005 313 W CA -0.089 56.725 57.345 -0.885 0.000 1.380 313 W CB 1.024 29.685 29.460 -1.332 0.000 1.235 313 W HN 1.050 nan 8.180 nan 0.000 0.409 314 E N 1.781 121.642 120.200 -0.566 0.000 2.456 314 E HA 0.403 4.753 4.350 0.000 0.000 0.278 314 E C -0.723 175.630 176.600 -0.412 0.000 1.034 314 E CA -0.842 55.325 56.400 -0.388 0.000 0.846 314 E CB 1.150 30.730 29.700 -0.201 0.000 1.460 314 E HN 0.122 nan 8.360 nan 0.000 0.463 315 S N 0.150 115.699 115.700 -0.250 0.000 2.579 315 S HA 0.002 4.473 4.470 0.000 0.000 0.275 315 S C 1.048 175.551 174.600 -0.162 0.000 1.345 315 S CA -0.590 57.491 58.200 -0.198 0.000 1.031 315 S CB 0.838 63.970 63.200 -0.113 0.000 0.892 315 S HN 0.626 nan 8.310 nan 0.000 0.529 316 L N 1.071 122.212 121.223 -0.136 0.000 2.127 316 L HA -0.079 4.261 4.340 0.000 0.000 0.211 316 L C 1.854 178.704 176.870 -0.033 0.000 1.089 316 L CA 1.988 56.776 54.840 -0.086 0.000 0.757 316 L CB -1.025 40.998 42.059 -0.060 0.000 0.899 316 L HN 0.798 nan 8.230 nan 0.000 0.434 317 D N -0.415 119.969 120.400 -0.026 0.000 2.097 317 D HA -0.168 4.472 4.640 0.000 0.000 0.195 317 D C 1.765 178.087 176.300 0.037 0.000 0.989 317 D CA 1.357 55.363 54.000 0.009 0.000 0.827 317 D CB -0.069 40.729 40.800 -0.003 0.000 0.966 317 D HN 0.395 nan 8.370 nan 0.000 0.456 318 D N 0.061 120.470 120.400 0.014 0.000 2.144 318 D HA -0.131 4.509 4.640 0.000 0.000 0.200 318 D C 1.775 178.090 176.300 0.025 0.000 0.978 318 D CA 0.459 54.489 54.000 0.050 0.000 0.833 318 D CB -0.342 40.468 40.800 0.017 0.000 0.961 318 D HN 0.127 nan 8.370 nan 0.000 0.470 319 N N 1.504 120.189 118.700 -0.026 0.000 2.013 319 N HA -0.181 4.560 4.740 0.000 0.000 0.195 319 N C 1.481 177.015 175.510 0.040 0.000 1.051 319 N CA 1.320 54.346 53.050 -0.040 0.000 0.851 319 N CB -0.015 38.429 38.487 -0.070 0.000 1.044 319 N HN 0.108 nan 8.380 nan 0.000 0.422 320 K N -0.301 120.156 120.400 0.094 0.000 2.044 320 K HA -0.091 4.229 4.320 0.000 0.000 0.210 320 K C 2.090 178.914 176.600 0.373 0.000 1.049 320 K CA 1.374 57.788 56.287 0.213 0.000 0.927 320 K CB -0.646 31.994 32.500 0.234 0.000 0.713 320 K HN 0.342 nan 8.250 nan 0.000 0.443 321 G N 1.383 110.378 108.800 0.325 0.000 2.485 321 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 321 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 321 G C 1.347 176.506 174.900 0.431 0.000 1.115 321 G CA 0.713 46.062 45.100 0.415 0.000 0.751 321 G HN 0.287 nan 8.290 nan 0.000 0.567 322 R N 0.025 120.666 120.500 0.234 0.000 2.237 322 R HA -0.024 4.316 4.340 0.000 0.000 0.219 322 R C 2.030 178.433 176.300 0.170 0.000 1.080 322 R CA 0.772 56.963 56.100 0.151 0.000 0.995 322 R CB -0.149 30.141 30.300 -0.017 0.000 0.875 322 R HN 0.248 nan 8.270 nan 0.000 0.462 323 N N -0.284 118.445 118.700 0.048 0.000 2.289 323 N HA -0.168 4.573 4.740 0.000 0.000 0.184 323 N C 0.604 175.806 175.510 -0.514 0.000 1.016 323 N CA 0.960 53.725 53.050 -0.474 0.000 0.872 323 N CB 0.044 37.880 38.487 -1.086 0.000 0.973 323 N HN 0.391 nan 8.380 nan 0.000 0.433 324 W N -0.394 120.951 121.300 0.075 0.000 3.005 324 W HA 0.327 4.987 4.660 0.000 0.000 0.374 324 W C 0.030 176.671 176.519 0.202 0.000 1.076 324 W CA -1.115 56.304 57.345 0.124 0.000 1.794 324 W CB -0.511 29.001 29.460 0.087 0.000 1.113 324 W HN -0.125 nan 8.180 nan 0.000 0.584 325 C N 4.741 124.234 119.300 0.323 0.000 2.632 325 C HA 0.075 4.535 4.460 0.000 0.000 0.415 325 C C 0.286 175.325 174.990 0.083 0.000 1.332 325 C CA -1.367 57.806 59.018 0.258 0.000 1.874 325 C CB 0.606 28.512 27.740 0.277 0.000 2.596 325 C HN 0.079 nan 8.230 nan 0.000 0.590 326 P HA 0.120 nan 4.420 nan 0.000 0.222 326 P C 0.548 177.644 177.300 -0.340 0.000 1.147 326 P CA 1.862 64.659 63.100 -0.506 0.000 0.790 326 P CB -0.051 31.489 31.700 -0.266 0.000 0.780 327 G N 0.080 108.810 108.800 -0.115 0.000 2.515 327 G HA2 -0.092 3.869 3.960 0.000 0.000 0.686 327 G HA3 -0.092 3.869 3.960 0.000 0.000 0.686 327 G C -2.418 172.465 174.900 -0.028 0.000 1.274 327 G CA -0.238 44.821 45.100 -0.068 0.000 0.874 327 G HN -0.148 nan 8.290 nan 0.000 0.631 328 P HA -0.098 nan 4.420 nan 0.000 0.220 328 P C 0.807 178.105 177.300 -0.004 0.000 1.144 328 P CA 1.536 64.640 63.100 0.006 0.000 0.800 328 P CB 0.015 31.720 31.700 0.009 0.000 0.772 329 N N -1.600 117.087 118.700 -0.022 0.000 2.200 329 N HA 0.192 4.932 4.740 0.000 0.000 0.224 329 N C 1.231 176.719 175.510 -0.036 0.000 1.179 329 N CA 0.163 53.201 53.050 -0.020 0.000 0.877 329 N CB 0.342 38.820 38.487 -0.016 0.000 1.072 329 N HN 0.082 nan 8.380 nan 0.000 0.519 330 G N -0.915 107.850 108.800 -0.058 0.000 3.377 330 G HA2 0.448 4.408 3.960 0.000 0.000 0.257 330 G HA3 0.448 4.408 3.960 0.000 0.000 0.257 330 G C 0.742 175.614 174.900 -0.047 0.000 1.038 330 G CA -0.056 44.995 45.100 -0.081 0.000 0.809 330 G HN 0.274 nan 8.290 nan 0.000 0.526 331 G N -0.822 107.965 108.800 -0.020 0.000 2.148 331 G HA2 -0.190 3.771 3.960 0.000 0.000 0.157 331 G HA3 -0.190 3.771 3.960 0.000 0.000 0.157 331 G C 0.472 175.377 174.900 0.008 0.000 1.012 331 G CA -0.105 44.995 45.100 -0.000 0.000 0.677 331 G HN 1.016 nan 8.290 nan 0.000 0.506 332 C N 1.502 120.813 119.300 0.018 0.000 2.634 332 C HA 0.481 4.941 4.460 0.000 0.000 0.418 332 C C 1.994 177.001 174.990 0.027 0.000 1.373 332 C CA 0.727 59.779 59.018 0.056 0.000 1.756 332 C CB -0.050 27.752 27.740 0.104 0.000 2.589 332 C HN 1.382 nan 8.230 nan 0.000 0.602 333 V N 2.776 122.667 119.914 -0.037 0.000 3.176 333 V HA 0.334 4.454 4.120 0.000 0.000 0.332 333 V C 0.516 176.557 176.094 -0.089 0.000 1.414 333 V CA -0.131 62.131 62.300 -0.063 0.000 1.133 333 V CB -1.572 30.200 31.823 -0.086 0.000 1.088 333 V HN 0.927 nan 8.190 nan 0.000 0.473 334 H N 1.178 120.260 119.070 0.020 0.000 2.929 334 H HA 0.582 5.138 4.556 0.000 0.000 0.317 334 H C 1.632 176.969 175.328 0.014 0.000 1.031 334 H CA 0.702 56.761 56.048 0.018 0.000 1.466 334 H CB 1.813 31.588 29.762 0.022 0.000 1.482 334 H HN 0.363 nan 8.280 nan 0.000 0.561 335 A N 3.743 126.631 122.820 0.113 0.000 1.884 335 A HA -0.158 4.162 4.320 0.000 0.000 0.219 335 A C 1.036 178.666 177.584 0.077 0.000 1.197 335 A CA 1.350 53.430 52.037 0.071 0.000 0.637 335 A CB -0.351 18.681 19.000 0.052 0.000 0.827 335 A HN 0.457 nan 8.150 nan 0.000 0.450 336 V N 1.062 121.029 119.914 0.088 0.000 2.322 336 V HA 0.240 4.360 4.120 0.000 0.000 0.258 336 V C 0.443 176.580 176.094 0.073 0.000 1.074 336 V CA -0.332 62.006 62.300 0.063 0.000 0.909 336 V CB 0.512 32.361 31.823 0.042 0.000 1.090 336 V HN 0.359 nan 8.190 nan 0.000 0.486 337 V N 6.668 126.624 119.914 0.071 0.000 2.814 337 V HA -0.025 4.095 4.120 0.000 0.000 0.307 337 V C 0.740 176.853 176.094 0.032 0.000 1.089 337 V CA 0.160 62.503 62.300 0.072 0.000 1.212 337 V CB 0.595 32.451 31.823 0.055 0.000 0.912 337 V HN 1.010 nan 8.190 nan 0.000 0.497 338 C N 6.492 125.813 119.300 0.034 0.000 2.657 338 C HA 0.194 4.654 4.460 0.000 0.000 0.404 338 C C 1.738 176.724 174.990 -0.008 0.000 1.291 338 C CA -0.347 58.664 59.018 -0.013 0.000 2.218 338 C CB 0.043 27.794 27.740 0.018 0.000 2.687 338 C HN 0.937 nan 8.230 nan 0.000 0.634 339 L N 1.332 122.534 121.223 -0.036 0.000 2.509 339 L HA 0.120 4.461 4.340 0.000 0.000 0.222 339 L C 0.903 177.754 176.870 -0.033 0.000 1.123 339 L CA 0.702 55.516 54.840 -0.045 0.000 0.856 339 L CB -0.402 41.591 42.059 -0.111 0.000 0.985 339 L HN 0.821 nan 8.230 nan 0.000 0.456 340 R N -1.913 118.581 120.500 -0.010 0.000 2.741 340 R HA 0.239 4.579 4.340 0.000 0.000 0.276 340 R C -0.948 175.351 176.300 -0.002 0.000 1.028 340 R CA -0.780 55.317 56.100 -0.005 0.000 0.865 340 R CB 0.547 30.848 30.300 0.001 0.000 1.268 340 R HN -0.151 nan 8.270 nan 0.000 0.475 341 Q N 0.844 120.614 119.800 -0.049 0.000 2.337 341 Q HA 0.294 4.634 4.340 0.000 0.000 0.270 341 Q C -0.031 175.908 176.000 -0.102 0.000 1.002 341 Q CA 0.309 56.050 55.803 -0.103 0.000 0.888 341 Q CB 0.715 29.349 28.738 -0.173 0.000 1.222 341 Q HN 0.794 nan 8.270 nan 0.000 0.400 342 G N 4.424 113.163 108.800 -0.101 0.000 2.414 342 G HA2 0.086 4.046 3.960 0.000 0.000 0.236 342 G HA3 0.086 4.046 3.960 0.000 0.000 0.236 342 G C -1.953 172.764 174.900 -0.303 0.000 1.293 342 G CA -1.052 43.880 45.100 -0.280 0.000 0.869 342 G HN 0.662 nan 8.290 nan 0.000 0.556 343 P HA -0.049 nan 4.420 nan 0.000 0.222 343 P C 1.434 178.579 177.300 -0.259 0.000 1.147 343 P CA 0.390 63.298 63.100 -0.319 0.000 0.790 343 P CB 0.235 31.719 31.700 -0.361 0.000 0.780 344 L N -3.237 117.746 121.223 -0.399 0.000 2.607 344 L HA 0.169 4.510 4.340 0.000 0.000 0.228 344 L C 0.581 177.378 176.870 -0.121 0.000 1.123 344 L CA -0.762 53.845 54.840 -0.389 0.000 0.890 344 L CB -1.652 39.843 42.059 -0.941 0.000 1.103 344 L HN 0.012 nan 8.230 nan 0.000 0.468 345 Y N 0.836 121.059 120.300 -0.129 0.000 2.511 345 Y HA 0.438 4.988 4.550 0.000 0.000 0.332 345 Y C 0.799 176.725 175.900 0.044 0.000 1.177 345 Y CA 0.631 58.757 58.100 0.043 0.000 1.422 345 Y CB 0.357 38.831 38.460 0.024 0.000 1.271 345 Y HN 0.141 nan 8.280 nan 0.000 0.550 346 G N 4.911 113.302 108.800 -0.681 0.000 2.337 346 G HA2 0.081 4.041 3.960 0.000 0.000 0.298 346 G HA3 0.081 4.041 3.960 0.000 0.000 0.298 346 G C -2.298 172.410 174.900 -0.320 0.000 1.335 346 G CA -0.475 44.340 45.100 -0.475 0.000 0.875 346 G HN 0.507 nan 8.290 nan 0.000 0.579 347 P HA 0.276 nan 4.420 nan 0.000 0.233 347 P C 1.208 178.467 177.300 -0.068 0.000 1.167 347 P CA 1.811 64.842 63.100 -0.114 0.000 0.770 347 P CB 0.008 31.664 31.700 -0.073 0.000 0.837 348 G N 0.369 109.141 108.800 -0.048 0.000 2.782 348 G HA2 0.088 4.048 3.960 0.000 0.000 0.228 348 G HA3 0.088 4.048 3.960 0.000 0.000 0.228 348 G C -0.392 174.501 174.900 -0.011 0.000 1.372 348 G CA -0.383 44.710 45.100 -0.010 0.000 0.862 348 G HN 0.583 nan 8.290 nan 0.000 0.547 349 A N -0.386 122.433 122.820 -0.001 0.000 3.216 349 A HA 0.716 5.037 4.320 0.000 0.000 0.321 349 A C 0.259 177.840 177.584 -0.004 0.000 1.042 349 A CA 0.799 52.834 52.037 -0.003 0.000 0.838 349 A CB 0.428 19.429 19.000 0.002 0.000 1.136 349 A HN 1.502 nan 8.150 nan 0.000 0.483 350 T N 1.081 115.629 114.554 -0.011 0.000 2.814 350 T HA 0.231 4.582 4.350 0.000 0.000 0.297 350 T C 1.555 176.247 174.700 -0.012 0.000 0.956 350 T CA -0.107 61.985 62.100 -0.013 0.000 1.123 350 T CB 1.443 70.299 68.868 -0.020 0.000 0.902 350 T HN 0.260 nan 8.240 nan 0.000 0.528 351 V N 1.969 121.877 119.914 -0.011 0.000 2.591 351 V HA 0.241 4.361 4.120 0.000 0.000 0.249 351 V C 1.076 177.163 176.094 -0.012 0.000 1.053 351 V CA 1.350 63.644 62.300 -0.009 0.000 1.068 351 V CB -0.436 31.382 31.823 -0.008 0.000 0.689 351 V HN 1.050 nan 8.190 nan 0.000 0.462 352 A N -1.146 121.665 122.820 -0.016 0.000 2.540 352 A HA 0.724 5.044 4.320 0.000 0.000 0.297 352 A C -0.141 177.430 177.584 -0.023 0.000 1.056 352 A CA 0.119 52.145 52.037 -0.018 0.000 0.700 352 A CB 1.125 20.115 19.000 -0.017 0.000 1.280 352 A HN 0.293 nan 8.150 nan 0.000 0.398 353 G N 0.856 109.642 108.800 -0.023 0.000 2.568 353 G HA2 0.738 4.698 3.960 0.000 0.000 0.293 353 G HA3 0.738 4.698 3.960 0.000 0.000 0.293 353 G C -2.398 172.482 174.900 -0.034 0.000 1.347 353 G CA -1.544 43.539 45.100 -0.028 0.000 1.039 353 G HN 0.620 nan 8.290 nan 0.000 0.523 354 P HA 0.136 nan 4.420 nan 0.000 0.264 354 P C -0.881 176.396 177.300 -0.039 0.000 1.193 354 P CA 0.473 63.544 63.100 -0.049 0.000 0.763 354 P CB 0.708 32.379 31.700 -0.048 0.000 0.810 355 Q N 1.452 121.223 119.800 -0.047 0.000 2.527 355 Q HA 0.490 4.830 4.340 0.000 0.000 0.280 355 Q C -1.470 174.513 176.000 -0.027 0.000 0.977 355 Q CA -1.036 54.752 55.803 -0.026 0.000 0.837 355 Q CB 1.991 30.718 28.738 -0.017 0.000 1.454 355 Q HN 0.576 nan 8.270 nan 0.000 0.387 356 Q N 0.540 120.349 119.800 0.015 0.000 2.389 356 Q HA 0.543 4.883 4.340 0.000 0.000 0.277 356 Q C -0.454 175.589 176.000 0.071 0.000 1.082 356 Q CA -1.032 54.809 55.803 0.063 0.000 0.810 356 Q CB 2.286 31.123 28.738 0.166 0.000 1.374 356 Q HN 0.641 nan 8.270 nan 0.000 0.422 357 R N 1.382 121.934 120.500 0.088 0.000 2.062 357 R HA 0.102 4.443 4.340 0.000 0.000 0.226 357 R C 1.007 177.340 176.300 0.054 0.000 1.125 357 R CA 1.446 57.584 56.100 0.063 0.000 0.966 357 R CB -0.135 30.205 30.300 0.065 0.000 0.861 357 R HN 0.801 nan 8.270 nan 0.000 0.433 358 G N -0.252 108.596 108.800 0.079 0.000 2.849 358 G HA2 0.139 4.100 3.960 0.000 0.000 0.174 358 G HA3 0.139 4.100 3.960 0.000 0.000 0.174 358 G C -0.293 174.577 174.900 -0.049 0.000 1.370 358 G CA -0.033 45.061 45.100 -0.010 0.000 1.040 358 G HN 0.257 nan 8.290 nan 0.000 0.582 359 S N -1.315 114.247 115.700 -0.230 0.000 2.617 359 S HA 0.301 4.771 4.470 0.000 0.000 0.237 359 S C 0.043 174.451 174.600 -0.320 0.000 1.142 359 S CA -0.521 57.562 58.200 -0.195 0.000 1.167 359 S CB -0.008 63.096 63.200 -0.161 0.000 1.068 359 S HN 0.534 nan 8.310 nan 0.000 0.470 360 H N 0.539 119.491 119.070 -0.197 0.000 2.575 360 H HA 0.417 4.973 4.556 0.000 0.000 0.267 360 H C -0.553 174.348 175.328 -0.711 0.000 0.966 360 H CA 0.020 55.764 56.048 -0.507 0.000 1.165 360 H CB 0.244 29.550 29.762 -0.761 0.000 1.433 360 H HN 0.482 nan 8.280 nan 0.000 0.544 361 F N 0.307 120.307 119.950 0.084 0.000 2.598 361 F HA 0.457 4.984 4.527 0.000 0.000 0.327 361 F C 0.175 175.988 175.800 0.021 0.000 1.057 361 F CA -1.401 56.629 58.000 0.049 0.000 0.957 361 F CB 1.888 40.913 39.000 0.041 0.000 1.278 361 F HN -0.270 nan 8.300 nan 0.000 0.484 362 V N -1.044 119.008 119.914 0.230 0.000 3.049 362 V HA 0.745 4.865 4.120 0.000 0.000 0.309 362 V C -0.616 175.540 176.094 0.104 0.000 1.148 362 V CA -1.068 61.304 62.300 0.121 0.000 0.990 362 V CB 0.987 32.853 31.823 0.071 0.000 1.039 362 V HN 0.623 nan 8.190 nan 0.000 0.430 363 V N 0.000 119.951 119.914 0.061 0.000 2.409 363 V HA 0.000 4.120 4.120 0.000 0.000 0.244 363 V CA 0.000 62.322 62.300 0.036 0.000 1.235 363 V CB 0.000 31.834 31.823 0.018 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556