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 3ikr_1_A DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.090 176.094 -0.006 0.000 1.182 204 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 204 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 205 A N 1.115 123.931 122.820 -0.005 0.000 1.898 205 A HA -0.138 4.184 4.320 0.004 0.000 0.216 205 A C 2.332 179.913 177.584 -0.006 0.000 1.181 205 A CA 2.938 54.971 52.037 -0.006 0.000 0.620 205 A CB -0.674 18.323 19.000 -0.005 0.000 0.819 205 A HN 1.018 nan 8.150 nan 0.000 0.442 206 S N -0.351 115.345 115.700 -0.006 0.000 2.368 206 S HA -0.113 4.359 4.470 0.004 0.000 0.224 206 S C 1.870 176.465 174.600 -0.008 0.000 1.029 206 S CA 1.345 59.541 58.200 -0.007 0.000 0.988 206 S CB -0.663 62.533 63.200 -0.006 0.000 0.838 206 S HN 0.358 nan 8.310 nan 0.000 0.462 207 L N 2.307 123.525 121.223 -0.008 0.000 2.017 207 L HA 0.039 4.381 4.340 0.004 0.000 0.208 207 L C 2.801 179.665 176.870 -0.011 0.000 1.073 207 L CA 1.865 56.699 54.840 -0.009 0.000 0.745 207 L CB -0.830 41.223 42.059 -0.009 0.000 0.894 207 L HN 0.350 nan 8.230 nan 0.000 0.432 208 R N -0.962 119.532 120.500 -0.010 0.000 2.097 208 R HA -0.215 4.127 4.340 0.004 0.000 0.236 208 R C 2.142 178.435 176.300 -0.013 0.000 1.135 208 R CA 1.962 58.055 56.100 -0.011 0.000 0.934 208 R CB -0.392 29.902 30.300 -0.009 0.000 0.846 208 R HN 0.451 nan 8.270 nan 0.000 0.431 209 Q N 0.380 120.173 119.800 -0.012 0.000 2.226 209 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 209 Q C 1.898 177.888 176.000 -0.016 0.000 0.975 209 Q CA 1.480 57.276 55.803 -0.013 0.000 0.866 209 Q CB -0.185 28.547 28.738 -0.010 0.000 0.915 209 Q HN 0.573 nan 8.270 nan 0.000 0.440 210 Q N -0.016 119.776 119.800 -0.015 0.000 2.172 210 Q HA -0.079 4.263 4.340 0.004 0.000 0.200 210 Q C 1.918 177.906 176.000 -0.020 0.000 0.964 210 Q CA 0.861 56.654 55.803 -0.016 0.000 0.855 210 Q CB 0.363 29.093 28.738 -0.014 0.000 0.918 210 Q HN 0.176 nan 8.270 nan 0.000 0.444 211 V N 0.617 120.520 119.914 -0.019 0.000 2.379 211 V HA -0.178 3.944 4.120 0.004 0.000 0.245 211 V C 2.109 178.187 176.094 -0.027 0.000 1.044 211 V CA 1.895 64.182 62.300 -0.022 0.000 1.036 211 V CB -0.456 31.356 31.823 -0.018 0.000 0.664 211 V HN 0.351 nan 8.190 nan 0.000 0.453 212 E N 0.909 121.094 120.200 -0.026 0.000 2.110 212 E HA -0.168 4.185 4.350 0.004 0.000 0.193 212 E C 2.099 178.673 176.600 -0.043 0.000 0.988 212 E CA 1.614 57.995 56.400 -0.031 0.000 0.804 212 E CB -0.395 29.290 29.700 -0.024 0.000 0.745 212 E HN 0.521 nan 8.360 nan 0.000 0.458 213 A N 0.110 122.907 122.820 -0.038 0.000 1.897 213 A HA -0.083 4.239 4.320 0.004 0.000 0.215 213 A C 2.139 179.689 177.584 -0.056 0.000 1.181 213 A CA 1.300 53.309 52.037 -0.045 0.000 0.620 213 A CB -0.693 18.289 19.000 -0.030 0.000 0.821 213 A HN 0.362 nan 8.150 nan 0.000 0.443 214 L N -0.244 120.952 121.223 -0.045 0.000 2.141 214 L HA -0.129 4.213 4.340 0.004 0.000 0.209 214 L C 2.467 179.303 176.870 -0.057 0.000 1.094 214 L CA 2.376 57.190 54.840 -0.044 0.000 0.763 214 L CB -0.578 41.461 42.059 -0.033 0.000 0.908 214 L HN 0.602 nan 8.230 nan 0.000 0.437 215 Q N -1.221 118.544 119.800 -0.058 0.000 2.172 215 Q HA -0.105 4.237 4.340 0.004 0.000 0.200 215 Q C 2.034 177.974 176.000 -0.102 0.000 0.964 215 Q CA 1.308 57.074 55.803 -0.062 0.000 0.855 215 Q CB -0.297 28.413 28.738 -0.047 0.000 0.918 215 Q HN 0.581 nan 8.270 nan 0.000 0.444 216 G N 0.323 109.037 108.800 -0.143 0.000 2.418 216 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 216 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 216 G C 1.217 175.883 174.900 -0.390 0.000 1.158 216 G CA 0.683 45.613 45.100 -0.284 0.000 0.771 216 G HN 0.369 nan 8.290 nan 0.000 0.545 217 Q N -0.351 119.325 119.800 -0.208 0.000 2.084 217 Q HA -0.066 4.277 4.340 0.004 0.000 0.202 217 Q C 2.870 178.843 176.000 -0.044 0.000 0.978 217 Q CA 1.374 57.114 55.803 -0.105 0.000 0.844 217 Q CB -0.213 28.497 28.738 -0.046 0.000 0.898 217 Q HN 0.383 nan 8.270 nan 0.000 0.426 218 V N 0.946 120.830 119.914 -0.051 0.000 2.427 218 V HA -0.268 3.854 4.120 0.004 0.000 0.248 218 V C 2.029 178.127 176.094 0.006 0.000 1.051 218 V CA 1.791 64.079 62.300 -0.021 0.000 1.048 218 V CB -0.431 31.374 31.823 -0.030 0.000 0.666 218 V HN 0.388 nan 8.190 nan 0.000 0.456 219 Q N -1.218 118.572 119.800 -0.016 0.000 2.230 219 Q HA -0.140 4.203 4.340 0.004 0.000 0.202 219 Q C 2.098 178.183 176.000 0.141 0.000 0.963 219 Q CA 1.291 57.116 55.803 0.037 0.000 0.866 219 Q CB -0.146 28.595 28.738 0.006 0.000 0.931 219 Q HN 0.764 nan 8.270 nan 0.000 0.452 220 H N -0.322 118.765 119.070 0.028 0.000 2.395 220 H HA -0.089 4.469 4.556 0.003 0.000 0.299 220 H C 2.005 177.365 175.328 0.053 0.000 1.070 220 H CA 0.523 56.592 56.048 0.036 0.000 1.356 220 H CB 0.336 30.115 29.762 0.027 0.000 1.401 220 H HN 0.105 nan 8.280 nan 0.000 0.524 221 L N 1.225 122.552 121.223 0.173 0.000 2.093 221 L HA -0.164 4.178 4.340 0.004 0.000 0.208 221 L C 2.126 179.088 176.870 0.153 0.000 1.085 221 L CA 1.482 56.396 54.840 0.123 0.000 0.755 221 L CB -0.378 41.715 42.059 0.056 0.000 0.904 221 L HN 0.206 nan 8.230 nan 0.000 0.435 222 Q N -0.908 118.972 119.800 0.134 0.000 2.124 222 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 222 Q C 2.231 178.346 176.000 0.192 0.000 0.977 222 Q CA 1.626 57.528 55.803 0.164 0.000 0.850 222 Q CB -0.301 28.503 28.738 0.109 0.000 0.901 222 Q HN 0.687 nan 8.270 nan 0.000 0.429 223 A N 0.919 123.831 122.820 0.153 0.000 1.873 223 A HA -0.079 4.243 4.320 0.004 0.000 0.215 223 A C 2.274 179.936 177.584 0.130 0.000 1.186 223 A CA 1.490 53.598 52.037 0.119 0.000 0.616 223 A CB -0.750 18.306 19.000 0.094 0.000 0.823 223 A HN 0.393 nan 8.150 nan 0.000 0.442 224 A N -1.161 121.758 122.820 0.165 0.000 1.902 224 A HA -0.031 4.292 4.320 0.004 0.000 0.217 224 A C 2.048 179.811 177.584 0.298 0.000 1.181 224 A CA 1.628 53.795 52.037 0.216 0.000 0.623 224 A CB -0.728 18.385 19.000 0.189 0.000 0.818 224 A HN 0.666 nan 8.150 nan 0.000 0.443 225 F N 0.906 120.928 119.950 0.120 0.000 2.102 225 F HA -0.133 4.396 4.527 0.004 0.000 0.298 225 F C 2.688 178.557 175.800 0.115 0.000 1.105 225 F CA 1.694 59.760 58.000 0.110 0.000 1.239 225 F CB -0.598 38.434 39.000 0.052 0.000 0.991 225 F HN 0.230 nan 8.300 nan 0.000 0.474 226 S N -0.382 115.321 115.700 0.005 0.000 2.370 226 S HA -0.297 4.175 4.470 0.004 0.000 0.226 226 S C 2.185 176.703 174.600 -0.136 0.000 1.033 226 S CA 1.692 59.825 58.200 -0.113 0.000 1.011 226 S CB -0.615 62.594 63.200 0.015 0.000 0.852 226 S HN 0.708 nan 8.310 nan 0.000 0.457 227 Q N -1.114 118.650 119.800 -0.059 0.000 2.046 227 Q HA -0.148 4.194 4.340 0.004 0.000 0.200 227 Q C 1.757 177.639 176.000 -0.198 0.000 0.975 227 Q CA 1.764 57.498 55.803 -0.115 0.000 0.836 227 Q CB -0.318 28.360 28.738 -0.099 0.000 0.896 227 Q HN 0.743 nan 8.270 nan 0.000 0.428 228 Y N 0.754 120.969 120.300 -0.141 0.000 2.352 228 Y HA -0.159 4.393 4.550 0.004 0.000 0.292 228 Y C 2.370 178.142 175.900 -0.214 0.000 1.136 228 Y CA 1.488 59.505 58.100 -0.138 0.000 1.227 228 Y CB 0.049 38.458 38.460 -0.084 0.000 0.991 228 Y HN 0.109 nan 8.280 nan 0.000 0.545 229 K N 0.644 120.882 120.400 -0.270 0.000 2.057 229 K HA -0.181 4.141 4.320 0.004 0.000 0.206 229 K C 1.894 178.405 176.600 -0.148 0.000 1.050 229 K CA 1.348 57.451 56.287 -0.305 0.000 0.935 229 K CB -0.016 32.186 32.500 -0.496 0.000 0.715 229 K HN 0.209 nan 8.250 nan 0.000 0.439 230 K N 0.272 120.590 120.400 -0.138 0.000 2.057 230 K HA -0.109 4.214 4.320 0.004 0.000 0.207 230 K C 2.041 178.615 176.600 -0.043 0.000 1.049 230 K CA 1.413 57.651 56.287 -0.081 0.000 0.931 230 K CB -0.089 32.352 32.500 -0.098 0.000 0.714 230 K HN 0.002 nan 8.250 nan 0.000 0.440 231 V N 1.690 121.552 119.914 -0.088 0.000 2.295 231 V HA -0.259 3.864 4.120 0.004 0.000 0.246 231 V C 2.411 178.529 176.094 0.040 0.000 1.049 231 V CA 2.183 64.455 62.300 -0.047 0.000 1.024 231 V CB -0.492 31.224 31.823 -0.178 0.000 0.648 231 V HN 0.390 nan 8.190 nan 0.000 0.447 232 E N 0.914 121.123 120.200 0.014 0.000 2.058 232 E HA -0.228 4.124 4.350 0.004 0.000 0.194 232 E C 1.926 178.545 176.600 0.032 0.000 0.997 232 E CA 1.763 58.178 56.400 0.026 0.000 0.801 232 E CB -0.582 29.120 29.700 0.004 0.000 0.746 232 E HN 0.584 nan 8.360 nan 0.000 0.450 233 L N -0.383 120.863 121.223 0.038 0.000 2.362 233 L HA 0.012 4.354 4.340 0.004 0.000 0.219 233 L C 0.806 177.736 176.870 0.100 0.000 1.134 233 L CA -0.062 54.812 54.840 0.057 0.000 0.807 233 L CB -0.333 41.758 42.059 0.052 0.000 0.927 233 L HN 0.118 nan 8.230 nan 0.000 0.447 234 F N 3.163 123.098 119.950 -0.024 0.000 2.424 234 F HA 0.308 4.837 4.527 0.002 0.000 0.356 234 F C -1.629 174.163 175.800 -0.013 0.000 1.110 234 F CA -2.473 55.515 58.000 -0.019 0.000 1.161 234 F CB 0.833 39.814 39.000 -0.032 0.000 1.115 234 F HN -0.178 nan 8.300 nan 0.000 0.507 235 P HA 0.175 nan 4.420 nan 0.000 0.290 235 P C -0.521 176.641 177.300 -0.231 0.000 1.447 235 P CA 0.187 62.907 63.100 -0.632 0.000 1.127 235 P CB 0.477 31.581 31.700 -0.993 0.000 1.555 236 N N 0.328 118.936 118.700 -0.152 0.000 2.230 236 N HA 0.160 4.902 4.740 0.004 0.000 0.202 236 N C 0.851 176.359 175.510 -0.004 0.000 1.119 236 N CA 0.333 53.339 53.050 -0.074 0.000 0.851 236 N CB 1.192 39.633 38.487 -0.076 0.000 0.990 236 N HN 0.189 nan 8.380 nan 0.000 0.497 237 G N -0.223 108.591 108.800 0.024 0.000 2.569 237 G HA2 0.591 4.553 3.960 0.004 0.000 0.300 237 G HA3 0.591 4.553 3.960 0.004 0.000 0.300 237 G C -1.135 173.825 174.900 0.099 0.000 1.269 237 G CA -0.223 44.924 45.100 0.079 0.000 0.959 237 G HN -0.158 nan 8.290 nan 0.000 0.478 238 Q N 0.138 120.025 119.800 0.145 0.000 2.268 238 Q HA 0.423 4.765 4.340 0.004 0.000 0.266 238 Q C -0.693 175.388 176.000 0.135 0.000 1.006 238 Q CA -0.638 55.254 55.803 0.149 0.000 0.824 238 Q CB 1.990 30.843 28.738 0.192 0.000 1.306 238 Q HN 0.802 nan 8.270 nan 0.000 0.424 239 S N 0.065 115.811 115.700 0.077 0.000 2.489 239 S HA 0.779 5.251 4.470 0.004 0.000 0.291 239 S C -0.272 174.346 174.600 0.030 0.000 1.151 239 S CA -0.742 57.476 58.200 0.029 0.000 1.082 239 S CB 1.949 65.158 63.200 0.015 0.000 1.019 239 S HN 0.372 nan 8.310 nan 0.000 0.492 240 V N 3.300 123.207 119.914 -0.012 0.000 2.610 240 V HA 0.654 4.776 4.120 0.004 0.000 0.298 240 V C 0.591 176.662 176.094 -0.039 0.000 1.067 240 V CA 0.844 63.144 62.300 -0.000 0.000 0.894 240 V CB 0.605 32.459 31.823 0.051 0.000 1.015 240 V HN 1.909 nan 8.190 nan 0.000 0.432 241 G N 6.090 114.877 108.800 -0.022 0.000 2.556 241 G HA2 -0.270 3.692 3.960 0.004 0.000 0.283 241 G HA3 -0.270 3.692 3.960 0.004 0.000 0.283 241 G C 0.365 175.246 174.900 -0.031 0.000 1.177 241 G CA 0.744 45.827 45.100 -0.028 0.000 0.978 241 G HN 0.929 nan 8.290 nan 0.000 0.554 242 E N 0.792 120.967 120.200 -0.042 0.000 2.463 242 E HA 0.177 4.529 4.350 0.004 0.000 0.193 242 E C 0.946 177.510 176.600 -0.060 0.000 1.041 242 E CA 0.158 56.538 56.400 -0.033 0.000 0.879 242 E CB 0.395 30.081 29.700 -0.024 0.000 0.997 242 E HN 0.440 nan 8.360 nan 0.000 0.478 243 K N 1.509 121.840 120.400 -0.116 0.000 2.123 243 K HA 0.423 4.745 4.320 0.004 0.000 0.259 243 K C -0.885 175.574 176.600 -0.234 0.000 0.960 243 K CA -0.385 55.775 56.287 -0.213 0.000 0.872 243 K CB 0.934 33.222 32.500 -0.354 0.000 1.079 243 K HN -0.091 nan 8.250 nan 0.000 0.440 244 I N 4.148 124.586 120.570 -0.220 0.000 2.447 244 I HA 0.288 4.460 4.170 0.004 0.000 0.287 244 I C -1.103 174.946 176.117 -0.113 0.000 1.023 244 I CA -0.861 60.377 61.300 -0.103 0.000 1.083 244 I CB 1.224 39.261 38.000 0.061 0.000 1.245 244 I HN 0.491 nan 8.210 nan 0.000 0.434 245 F N 5.333 125.335 119.950 0.087 0.000 2.421 245 F HA 0.571 5.099 4.527 0.002 0.000 0.337 245 F C 0.232 176.090 175.800 0.096 0.000 1.105 245 F CA -0.635 57.403 58.000 0.064 0.000 1.049 245 F CB 1.446 40.458 39.000 0.020 0.000 1.139 245 F HN 0.270 nan 8.300 nan 0.000 0.479 246 K N 1.258 121.852 120.400 0.324 0.000 2.535 246 K HA 0.382 4.704 4.320 0.004 0.000 0.251 246 K C -1.068 175.608 176.600 0.126 0.000 0.942 246 K CA -0.492 55.923 56.287 0.214 0.000 0.798 246 K CB 1.977 34.625 32.500 0.247 0.000 1.267 246 K HN 0.674 nan 8.250 nan 0.000 0.434 247 T N 1.721 116.292 114.554 0.029 0.000 2.907 247 T HA 0.474 4.826 4.350 0.004 0.000 0.284 247 T C 0.870 175.489 174.700 -0.135 0.000 1.004 247 T CA -0.005 62.056 62.100 -0.064 0.000 1.063 247 T CB 1.322 70.138 68.868 -0.087 0.000 0.992 247 T HN 0.650 nan 8.240 nan 0.000 0.483 248 A N 2.386 125.023 122.820 -0.304 0.000 2.169 248 A HA 0.448 4.770 4.320 0.004 0.000 0.212 248 A C 1.862 179.125 177.584 -0.535 0.000 1.153 248 A CA 0.948 52.677 52.037 -0.514 0.000 0.756 248 A CB -0.875 17.494 19.000 -1.051 0.000 0.813 248 A HN 1.836 nan 8.150 nan 0.000 0.471 249 G N -1.875 106.696 108.800 -0.382 0.000 2.176 249 G HA2 -0.254 3.709 3.960 0.004 0.000 0.253 249 G HA3 -0.254 3.709 3.960 0.004 0.000 0.253 249 G C 0.078 174.940 174.900 -0.064 0.000 0.979 249 G CA 0.577 45.575 45.100 -0.171 0.000 0.641 249 G HN 1.312 nan 8.290 nan 0.000 0.530 250 F N -0.729 119.228 119.950 0.012 0.000 2.640 250 F HA 0.866 5.396 4.527 0.005 0.000 0.324 250 F C 0.060 175.872 175.800 0.020 0.000 1.077 250 F CA -1.725 56.283 58.000 0.014 0.000 0.965 250 F CB 1.047 40.057 39.000 0.016 0.000 1.351 250 F HN 0.573 nan 8.300 nan 0.000 0.487 251 V N -0.445 119.682 119.914 0.355 0.000 2.713 251 V HA 0.864 4.986 4.120 0.004 0.000 0.307 251 V C -0.784 175.492 176.094 0.304 0.000 1.052 251 V CA -0.747 61.695 62.300 0.238 0.000 0.967 251 V CB 1.571 33.465 31.823 0.119 0.000 1.019 251 V HN 0.873 nan 8.190 nan 0.000 0.459 252 K N 2.350 122.913 120.400 0.272 0.000 2.579 252 K HA 0.584 4.907 4.320 0.004 0.000 0.284 252 K C -3.120 173.667 176.600 0.311 0.000 0.990 252 K CA -1.746 54.692 56.287 0.251 0.000 0.880 252 K CB 2.383 35.040 32.500 0.261 0.000 1.488 252 K HN 0.434 nan 8.250 nan 0.000 0.425 253 P HA 0.167 nan 4.420 nan 0.000 0.274 253 P C 0.609 178.022 177.300 0.187 0.000 1.246 253 P CA -0.403 62.876 63.100 0.298 0.000 0.795 253 P CB 0.349 32.151 31.700 0.170 0.000 1.006 254 F N 1.555 121.368 119.950 -0.228 0.000 2.043 254 F HA -0.297 4.232 4.527 0.003 0.000 0.297 254 F C 2.050 177.705 175.800 -0.240 0.000 1.118 254 F CA 2.476 60.117 58.000 -0.598 0.000 1.202 254 F CB -1.261 37.222 39.000 -0.861 0.000 0.965 254 F HN 0.213 nan 8.300 nan 0.000 0.482 255 T N 0.153 114.641 114.554 -0.111 0.000 2.699 255 T HA -0.241 4.111 4.350 0.004 0.000 0.268 255 T C 1.748 176.337 174.700 -0.185 0.000 1.036 255 T CA 1.948 63.948 62.100 -0.166 0.000 1.147 255 T CB -0.411 68.459 68.868 0.002 0.000 0.862 255 T HN 0.441 nan 8.240 nan 0.000 0.446 256 E N 0.830 120.978 120.200 -0.086 0.000 2.072 256 E HA -0.017 4.336 4.350 0.004 0.000 0.191 256 E C 2.598 179.168 176.600 -0.049 0.000 0.985 256 E CA 0.886 57.264 56.400 -0.038 0.000 0.801 256 E CB -0.208 29.507 29.700 0.025 0.000 0.750 256 E HN 0.486 nan 8.360 nan 0.000 0.452 257 A N 1.390 124.163 122.820 -0.077 0.000 1.902 257 A HA -0.276 4.046 4.320 0.004 0.000 0.217 257 A C 2.149 179.619 177.584 -0.190 0.000 1.181 257 A CA 1.664 53.664 52.037 -0.062 0.000 0.623 257 A CB -0.559 18.439 19.000 -0.004 0.000 0.818 257 A HN 0.227 nan 8.150 nan 0.000 0.443 258 Q N -0.964 118.582 119.800 -0.423 0.000 2.096 258 Q HA -0.197 4.145 4.340 0.004 0.000 0.204 258 Q C 1.978 177.845 176.000 -0.220 0.000 0.982 258 Q CA 1.775 57.313 55.803 -0.441 0.000 0.850 258 Q CB -0.238 28.055 28.738 -0.741 0.000 0.901 258 Q HN 0.517 nan 8.270 nan 0.000 0.422 259 L N 0.538 121.661 121.223 -0.166 0.000 2.046 259 L HA -0.140 4.203 4.340 0.004 0.000 0.208 259 L C 2.047 178.896 176.870 -0.034 0.000 1.077 259 L CA 1.491 56.283 54.840 -0.080 0.000 0.747 259 L CB -0.466 41.560 42.059 -0.055 0.000 0.896 259 L HN 0.309 nan 8.230 nan 0.000 0.432 260 L N -1.649 119.566 121.223 -0.013 0.000 2.012 260 L HA -0.307 4.035 4.340 0.004 0.000 0.210 260 L C 2.593 179.485 176.870 0.036 0.000 1.073 260 L CA 1.600 56.466 54.840 0.043 0.000 0.748 260 L CB -0.781 41.338 42.059 0.099 0.000 0.891 260 L HN 0.381 nan 8.230 nan 0.000 0.431 261 c N -0.637 117.951 118.600 -0.020 0.000 2.446 261 c HA -0.147 4.425 4.570 0.004 0.000 0.277 261 c C 3.088 177.156 174.090 -0.037 0.000 1.275 261 c CA 1.380 57.678 56.329 -0.052 0.000 1.727 261 c CB -1.099 41.326 42.510 -0.142 0.000 2.010 261 c HN 0.676 nan 8.230 nan 0.000 0.486 262 T N -0.612 113.915 114.554 -0.045 0.000 2.777 262 T HA -0.232 4.120 4.350 0.004 0.000 0.266 262 T C 1.616 176.327 174.700 0.017 0.000 1.040 262 T CA 1.463 63.549 62.100 -0.024 0.000 1.141 262 T CB -0.522 68.323 68.868 -0.037 0.000 0.868 262 T HN 0.638 nan 8.240 nan 0.000 0.444 263 Q N 0.976 120.791 119.800 0.025 0.000 2.224 263 Q HA 0.163 4.506 4.340 0.004 0.000 0.203 263 Q C 2.491 178.535 176.000 0.074 0.000 0.970 263 Q CA 1.201 57.029 55.803 0.041 0.000 0.865 263 Q CB -0.326 28.433 28.738 0.036 0.000 0.922 263 Q HN 0.748 nan 8.270 nan 0.000 0.445 264 A N -0.184 122.706 122.820 0.117 0.000 2.238 264 A HA 0.269 4.592 4.320 0.004 0.000 0.208 264 A C 1.398 179.143 177.584 0.269 0.000 1.177 264 A CA 0.788 52.943 52.037 0.197 0.000 0.804 264 A CB -0.223 18.962 19.000 0.309 0.000 0.823 264 A HN 0.445 nan 8.150 nan 0.000 0.482 265 G N -2.683 106.227 108.800 0.183 0.000 2.132 265 G HA2 0.057 4.019 3.960 0.004 0.000 0.234 265 G HA3 0.057 4.019 3.960 0.004 0.000 0.234 265 G C 0.647 175.660 174.900 0.188 0.000 0.989 265 G CA 0.374 45.577 45.100 0.172 0.000 0.676 265 G HN 1.454 nan 8.290 nan 0.000 0.522 266 G N -0.969 107.869 108.800 0.062 0.000 3.247 266 G HA2 0.909 4.871 3.960 0.004 0.000 0.199 266 G HA3 0.909 4.871 3.960 0.004 0.000 0.199 266 G C -0.453 174.314 174.900 -0.222 0.000 1.172 266 G CA 0.512 45.467 45.100 -0.242 0.000 0.844 266 G HN 1.328 nan 8.290 nan 0.000 0.619 267 Q N -1.413 118.198 119.800 -0.315 0.000 2.630 267 Q HA 0.565 4.907 4.340 0.004 0.000 0.295 267 Q C -1.316 174.576 176.000 -0.179 0.000 0.944 267 Q CA -0.937 54.757 55.803 -0.181 0.000 0.766 267 Q CB 1.350 30.027 28.738 -0.100 0.000 1.471 267 Q HN 0.417 nan 8.270 nan 0.000 0.416 268 L N 1.546 122.706 121.223 -0.105 0.000 2.483 268 L HA 0.322 4.664 4.340 0.004 0.000 0.275 268 L C 0.495 177.372 176.870 0.012 0.000 1.220 268 L CA 0.040 54.846 54.840 -0.057 0.000 0.833 268 L CB 0.434 42.472 42.059 -0.034 0.000 1.102 268 L HN 0.892 nan 8.230 nan 0.000 0.490 269 A N 2.501 125.350 122.820 0.049 0.000 2.580 269 A HA 0.119 4.441 4.320 0.004 0.000 0.244 269 A C 0.308 177.969 177.584 0.129 0.000 1.045 269 A CA 0.309 52.441 52.037 0.157 0.000 0.761 269 A CB -0.206 18.760 19.000 -0.057 0.000 0.962 269 A HN 0.641 nan 8.150 nan 0.000 0.512 270 S N 5.328 121.180 115.700 0.253 0.000 2.112 270 S HA 0.348 4.820 4.470 0.004 0.000 0.151 270 S C -2.751 172.018 174.600 0.283 0.000 1.723 270 S CA -0.823 57.507 58.200 0.217 0.000 1.263 270 S CB 0.812 64.109 63.200 0.162 0.000 1.194 270 S HN 0.718 nan 8.310 nan 0.000 0.419 271 P HA 0.169 nan 4.420 nan 0.000 0.266 271 P C -0.220 177.297 177.300 0.363 0.000 1.215 271 P CA -0.122 63.188 63.100 0.350 0.000 0.763 271 P CB 0.638 32.535 31.700 0.327 0.000 0.806 272 R N 1.363 121.959 120.500 0.161 0.000 2.432 272 R HA 0.214 4.557 4.340 0.004 0.000 0.260 272 R C 0.578 176.806 176.300 -0.120 0.000 0.935 272 R CA -0.012 56.170 56.100 0.137 0.000 1.080 272 R CB 0.355 30.682 30.300 0.046 0.000 1.155 272 R HN 0.638 nan 8.270 nan 0.000 0.531 273 S N -2.451 112.929 115.700 -0.534 0.000 2.611 273 S HA 0.476 4.948 4.470 0.004 0.000 0.268 273 S C 0.492 174.461 174.600 -1.052 0.000 1.156 273 S CA -0.451 57.279 58.200 -0.784 0.000 0.817 273 S CB 1.343 64.374 63.200 -0.282 0.000 1.122 273 S HN -0.046 nan 8.310 nan 0.000 0.466 274 A N 0.988 123.409 122.820 -0.666 0.000 1.933 274 A HA 0.283 4.605 4.320 0.004 0.000 0.218 274 A C 2.299 179.797 177.584 -0.144 0.000 1.175 274 A CA 2.116 53.986 52.037 -0.279 0.000 0.628 274 A CB -1.617 17.354 19.000 -0.048 0.000 0.814 274 A HN 1.607 nan 8.150 nan 0.000 0.444 275 A N -0.166 122.581 122.820 -0.122 0.000 1.902 275 A HA -0.165 4.157 4.320 0.004 0.000 0.217 275 A C 1.943 179.531 177.584 0.006 0.000 1.181 275 A CA 1.582 53.595 52.037 -0.040 0.000 0.623 275 A CB -0.506 18.476 19.000 -0.031 0.000 0.818 275 A HN 0.627 nan 8.150 nan 0.000 0.443 276 E N -0.611 119.586 120.200 -0.005 0.000 2.106 276 E HA -0.202 4.150 4.350 0.004 0.000 0.192 276 E C 1.935 178.629 176.600 0.157 0.000 0.984 276 E CA 1.186 57.686 56.400 0.166 0.000 0.806 276 E CB -0.243 29.564 29.700 0.178 0.000 0.750 276 E HN 0.675 nan 8.360 nan 0.000 0.458 277 N N 0.750 119.474 118.700 0.039 0.000 2.120 277 N HA -0.149 4.593 4.740 0.004 0.000 0.188 277 N C 1.682 177.223 175.510 0.050 0.000 1.024 277 N CA 1.423 54.532 53.050 0.098 0.000 0.852 277 N CB -0.061 38.563 38.487 0.228 0.000 1.003 277 N HN 0.140 nan 8.380 nan 0.000 0.424 278 A N 0.205 123.051 122.820 0.043 0.000 1.902 278 A HA 0.022 4.344 4.320 0.004 0.000 0.217 278 A C 2.298 179.903 177.584 0.034 0.000 1.181 278 A CA 1.817 53.877 52.037 0.038 0.000 0.623 278 A CB -1.158 17.862 19.000 0.033 0.000 0.818 278 A HN 0.416 nan 8.150 nan 0.000 0.443 279 A N -0.482 122.378 122.820 0.067 0.000 1.877 279 A HA -0.023 4.299 4.320 0.004 0.000 0.216 279 A C 2.129 179.720 177.584 0.012 0.000 1.186 279 A CA 1.719 53.819 52.037 0.106 0.000 0.620 279 A CB -0.637 18.513 19.000 0.249 0.000 0.822 279 A HN 0.728 nan 8.150 nan 0.000 0.443 280 L N -0.101 121.009 121.223 -0.189 0.000 2.083 280 L HA -0.188 4.154 4.340 0.004 0.000 0.209 280 L C 2.448 179.193 176.870 -0.208 0.000 1.083 280 L CA 2.584 57.137 54.840 -0.478 0.000 0.752 280 L CB -0.755 40.820 42.059 -0.807 0.000 0.899 280 L HN 0.601 nan 8.230 nan 0.000 0.433 281 Q N -0.993 118.748 119.800 -0.098 0.000 2.181 281 Q HA -0.270 4.072 4.340 0.004 0.000 0.205 281 Q C 2.141 178.129 176.000 -0.020 0.000 0.980 281 Q CA 1.904 57.687 55.803 -0.033 0.000 0.862 281 Q CB -0.067 28.681 28.738 0.016 0.000 0.905 281 Q HN 0.695 nan 8.270 nan 0.000 0.429 282 Q N -0.093 119.699 119.800 -0.012 0.000 2.084 282 Q HA -0.163 4.179 4.340 0.004 0.000 0.202 282 Q C 2.192 178.188 176.000 -0.005 0.000 0.978 282 Q CA 1.328 57.135 55.803 0.006 0.000 0.844 282 Q CB -0.045 28.709 28.738 0.027 0.000 0.898 282 Q HN 0.432 nan 8.270 nan 0.000 0.426 283 L N -0.234 120.973 121.223 -0.026 0.000 2.072 283 L HA -0.147 4.195 4.340 0.004 0.000 0.205 283 L C 2.343 179.188 176.870 -0.042 0.000 1.079 283 L CA 0.580 55.400 54.840 -0.033 0.000 0.752 283 L CB -0.380 41.652 42.059 -0.045 0.000 0.906 283 L HN 0.082 nan 8.230 nan 0.000 0.436 284 V N -0.680 119.202 119.914 -0.053 0.000 2.343 284 V HA -0.246 3.876 4.120 0.004 0.000 0.247 284 V C 2.406 178.492 176.094 -0.013 0.000 1.051 284 V CA 1.484 63.761 62.300 -0.039 0.000 1.036 284 V CB -0.252 31.548 31.823 -0.038 0.000 0.654 284 V HN 0.196 nan 8.190 nan 0.000 0.451 285 V N 0.157 120.069 119.914 -0.004 0.000 2.358 285 V HA -0.212 3.910 4.120 0.004 0.000 0.246 285 V C 2.682 178.776 176.094 0.001 0.000 1.047 285 V CA 1.867 64.170 62.300 0.006 0.000 1.035 285 V CB -0.980 30.851 31.823 0.013 0.000 0.658 285 V HN 0.556 nan 8.190 nan 0.000 0.452 286 A N -0.364 122.454 122.820 -0.005 0.000 1.902 286 A HA -0.177 4.145 4.320 0.004 0.000 0.217 286 A C 2.175 179.750 177.584 -0.016 0.000 1.181 286 A CA 1.545 53.577 52.037 -0.008 0.000 0.623 286 A CB -0.287 18.705 19.000 -0.014 0.000 0.818 286 A HN 0.421 nan 8.150 nan 0.000 0.443 287 K N -1.120 119.267 120.400 -0.022 0.000 2.400 287 K HA 0.013 4.335 4.320 0.004 0.000 0.194 287 K C 0.369 176.962 176.600 -0.012 0.000 1.033 287 K CA 0.505 56.779 56.287 -0.022 0.000 1.021 287 K CB -0.339 32.140 32.500 -0.034 0.000 0.808 287 K HN 0.518 nan 8.250 nan 0.000 0.505 288 N N 2.135 120.831 118.700 -0.007 0.000 2.727 288 N HA -0.169 4.573 4.740 0.004 0.000 0.249 288 N C -1.427 174.084 175.510 0.002 0.000 1.048 288 N CA 0.628 53.679 53.050 0.000 0.000 0.714 288 N CB -0.550 37.938 38.487 0.000 0.000 0.959 288 N HN 0.118 nan 8.380 nan 0.000 0.544 289 E N -0.572 119.626 120.200 -0.003 0.000 2.274 289 E HA 0.500 4.852 4.350 0.004 0.000 0.269 289 E C -0.372 176.217 176.600 -0.018 0.000 0.891 289 E CA -0.391 56.005 56.400 -0.008 0.000 0.784 289 E CB 1.348 31.037 29.700 -0.017 0.000 1.225 289 E HN 0.383 nan 8.360 nan 0.000 0.412 290 A N 2.133 124.954 122.820 0.001 0.000 2.520 290 A HA 0.521 4.843 4.320 0.004 0.000 0.235 290 A C 0.077 177.581 177.584 -0.134 0.000 1.065 290 A CA 0.466 52.491 52.037 -0.019 0.000 0.764 290 A CB 0.317 19.355 19.000 0.063 0.000 1.002 290 A HN 0.582 nan 8.150 nan 0.000 0.502 291 A N 1.208 123.925 122.820 -0.172 0.000 2.384 291 A HA 0.769 5.091 4.320 0.004 0.000 0.312 291 A C -0.702 176.760 177.584 -0.203 0.000 1.113 291 A CA -0.566 51.360 52.037 -0.184 0.000 0.779 291 A CB 0.556 19.478 19.000 -0.129 0.000 1.307 291 A HN 0.650 nan 8.150 nan 0.000 0.436 292 F N 0.596 120.505 119.950 -0.068 0.000 2.389 292 F HA 0.491 5.020 4.527 0.004 0.000 0.337 292 F C 0.596 176.338 175.800 -0.096 0.000 1.112 292 F CA -0.147 57.829 58.000 -0.039 0.000 1.192 292 F CB 0.827 39.895 39.000 0.113 0.000 1.185 292 F HN 0.356 nan 8.300 nan 0.000 0.552 293 L N 1.216 122.504 121.223 0.109 0.000 2.376 293 L HA 0.329 4.671 4.340 0.004 0.000 0.267 293 L C 1.247 178.184 176.870 0.112 0.000 1.035 293 L CA -0.429 54.371 54.840 -0.067 0.000 0.800 293 L CB 1.428 43.244 42.059 -0.405 0.000 1.290 293 L HN 0.693 nan 8.230 nan 0.000 0.462 294 S N -0.720 115.037 115.700 0.096 0.000 2.470 294 S HA 0.073 4.545 4.470 0.004 0.000 0.225 294 S C 0.608 175.344 174.600 0.227 0.000 1.006 294 S CA -0.070 58.252 58.200 0.204 0.000 0.934 294 S CB -0.105 63.189 63.200 0.157 0.000 0.778 294 S HN 0.412 nan 8.310 nan 0.000 0.517 295 M N 3.007 122.668 119.600 0.102 0.000 2.233 295 M HA 0.450 4.932 4.480 0.004 0.000 0.350 295 M C 0.374 176.741 176.300 0.113 0.000 1.176 295 M CA 0.332 55.680 55.300 0.080 0.000 1.150 295 M CB 1.041 33.634 32.600 -0.012 0.000 1.530 295 M HN 0.398 nan 8.290 nan 0.000 0.459 296 T N -2.508 112.094 114.554 0.080 0.000 2.843 296 T HA 0.624 4.976 4.350 0.004 0.000 0.302 296 T C -0.842 173.657 174.700 -0.335 0.000 1.232 296 T CA -0.930 61.124 62.100 -0.076 0.000 1.009 296 T CB 1.633 70.350 68.868 -0.252 0.000 1.254 296 T HN 0.753 nan 8.240 nan 0.000 0.504 297 D N 0.015 119.998 120.400 -0.695 0.000 2.788 297 D HA 0.234 4.876 4.640 0.004 0.000 0.289 297 D C 0.875 176.931 176.300 -0.407 0.000 1.340 297 D CA -0.487 53.060 54.000 -0.755 0.000 0.831 297 D CB 0.049 40.013 40.800 -1.394 0.000 1.103 297 D HN 0.351 nan 8.370 nan 0.000 0.476 298 S N 0.516 116.049 115.700 -0.278 0.000 2.383 298 S HA -0.146 4.326 4.470 0.004 0.000 0.227 298 S C 1.691 176.211 174.600 -0.133 0.000 1.026 298 S CA 0.912 59.005 58.200 -0.179 0.000 0.981 298 S CB 0.145 63.263 63.200 -0.137 0.000 0.818 298 S HN 0.408 nan 8.310 nan 0.000 0.472 299 K N 0.685 121.011 120.400 -0.122 0.000 2.031 299 K HA -0.008 4.314 4.320 0.004 0.000 0.205 299 K C -0.332 176.214 176.600 -0.089 0.000 1.049 299 K CA 1.036 57.273 56.287 -0.084 0.000 0.939 299 K CB 0.174 32.637 32.500 -0.062 0.000 0.717 299 K HN 0.179 nan 8.250 nan 0.000 0.438 300 T N 1.478 115.961 114.554 -0.119 0.000 2.985 300 T HA 0.087 4.439 4.350 0.004 0.000 0.315 300 T C -1.539 173.066 174.700 -0.157 0.000 1.001 300 T CA -0.662 61.373 62.100 -0.108 0.000 1.016 300 T CB 1.545 70.367 68.868 -0.078 0.000 0.993 300 T HN 0.116 nan 8.240 nan 0.000 0.454 301 E N 1.868 121.982 120.200 -0.143 0.000 2.558 301 E HA 0.319 4.671 4.350 0.004 0.000 0.255 301 E C 1.415 177.927 176.600 -0.148 0.000 0.968 301 E CA 1.769 58.070 56.400 -0.165 0.000 0.939 301 E CB -0.273 29.362 29.700 -0.108 0.000 0.921 301 E HN 0.908 nan 8.360 nan 0.000 0.477 302 G N 4.335 113.020 108.800 -0.192 0.000 2.241 302 G HA2 -0.320 3.642 3.960 0.004 0.000 0.244 302 G HA3 -0.320 3.642 3.960 0.004 0.000 0.244 302 G C 0.258 175.135 174.900 -0.039 0.000 0.998 302 G CA 0.376 45.428 45.100 -0.079 0.000 0.621 302 G HN 0.592 nan 8.290 nan 0.000 0.519 303 K N 0.779 121.091 120.400 -0.147 0.000 2.354 303 K HA 0.597 4.919 4.320 0.004 0.000 0.257 303 K C -0.672 175.839 176.600 -0.149 0.000 1.062 303 K CA -0.854 55.398 56.287 -0.057 0.000 0.971 303 K CB -0.071 32.399 32.500 -0.050 0.000 1.305 303 K HN 0.001 nan 8.250 nan 0.000 0.449 304 F N 2.090 122.062 119.950 0.038 0.000 2.412 304 F HA 0.179 4.709 4.527 0.005 0.000 0.348 304 F C 1.125 176.885 175.800 -0.067 0.000 1.102 304 F CA 0.268 58.284 58.000 0.025 0.000 1.196 304 F CB 1.433 40.527 39.000 0.158 0.000 1.144 304 F HN 0.445 nan 8.300 nan 0.000 0.541 305 T N -0.271 114.286 114.554 0.005 0.000 2.883 305 T HA 0.576 4.929 4.350 0.004 0.000 0.296 305 T C -0.923 173.707 174.700 -0.118 0.000 1.117 305 T CA -0.921 61.119 62.100 -0.099 0.000 1.006 305 T CB 1.034 69.892 68.868 -0.016 0.000 1.191 305 T HN 0.239 nan 8.240 nan 0.000 0.508 306 Y N 0.929 121.294 120.300 0.107 0.000 2.295 306 Y HA 0.349 4.901 4.550 0.003 0.000 0.331 306 Y C -1.309 174.633 175.900 0.070 0.000 1.311 306 Y CA -1.887 56.266 58.100 0.088 0.000 1.430 306 Y CB -0.122 38.384 38.460 0.077 0.000 1.339 306 Y HN 0.438 nan 8.280 nan 0.000 0.552 307 P HA -0.200 nan 4.420 nan 0.000 0.217 307 P C 1.344 178.712 177.300 0.114 0.000 1.148 307 P CA 2.559 65.743 63.100 0.141 0.000 0.828 307 P CB -0.102 31.662 31.700 0.107 0.000 0.783 308 T N -5.545 109.090 114.554 0.135 0.000 3.035 308 T HA 0.139 4.492 4.350 0.004 0.000 0.268 308 T C 1.643 176.402 174.700 0.098 0.000 1.109 308 T CA 1.079 63.239 62.100 0.100 0.000 1.119 308 T CB -0.818 68.106 68.868 0.092 0.000 0.900 308 T HN 0.256 nan 8.240 nan 0.000 0.503 309 G N 0.972 109.844 108.800 0.119 0.000 2.195 309 G HA2 -0.231 3.731 3.960 0.004 0.000 0.224 309 G HA3 -0.231 3.731 3.960 0.004 0.000 0.224 309 G C -0.139 174.825 174.900 0.106 0.000 0.990 309 G CA 0.106 45.257 45.100 0.086 0.000 0.639 309 G HN 0.893 nan 8.290 nan 0.000 0.514 310 E N 1.443 121.750 120.200 0.179 0.000 2.392 310 E HA 0.495 4.847 4.350 0.004 0.000 0.264 310 E C 0.426 177.148 176.600 0.204 0.000 1.024 310 E CA 0.083 56.617 56.400 0.223 0.000 0.903 310 E CB 0.357 30.241 29.700 0.307 0.000 0.963 310 E HN 0.197 nan 8.360 nan 0.000 0.432 311 S N 3.352 119.139 115.700 0.145 0.000 2.585 311 S HA 0.169 4.641 4.470 0.004 0.000 0.273 311 S C 0.264 174.921 174.600 0.094 0.000 1.339 311 S CA -0.690 57.557 58.200 0.078 0.000 1.028 311 S CB 0.439 63.692 63.200 0.088 0.000 0.906 311 S HN 0.427 nan 8.310 nan 0.000 0.528 312 L N 2.207 123.413 121.223 -0.028 0.000 2.543 312 L HA 0.024 4.366 4.340 0.004 0.000 0.285 312 L C 1.304 178.313 176.870 0.232 0.000 1.236 312 L CA -0.192 54.659 54.840 0.018 0.000 0.871 312 L CB 0.000 42.091 42.059 0.052 0.000 1.121 312 L HN 0.654 nan 8.230 nan 0.000 0.501 313 V N 0.237 120.382 119.914 0.386 0.000 3.528 313 V HA 0.257 4.379 4.120 0.004 0.000 0.294 313 V C -0.276 175.997 176.094 0.299 0.000 1.404 313 V CA -0.132 62.343 62.300 0.293 0.000 1.065 313 V CB -0.291 31.695 31.823 0.272 0.000 0.904 313 V HN 0.706 nan 8.190 nan 0.000 0.435 314 Y N 0.784 121.177 120.300 0.155 0.000 2.521 314 Y HA 0.683 5.234 4.550 0.002 0.000 0.328 314 Y C -0.904 174.939 175.900 -0.094 0.000 1.151 314 Y CA -0.122 58.001 58.100 0.038 0.000 1.054 314 Y CB 1.786 40.294 38.460 0.080 0.000 1.338 314 Y HN 0.265 nan 8.280 nan 0.000 0.453 315 S N 3.255 118.156 115.700 -1.331 0.000 2.550 315 S HA 0.520 4.992 4.470 0.004 0.000 0.270 315 S C -1.625 171.732 174.600 -2.072 0.000 1.145 315 S CA -0.871 56.261 58.200 -1.779 0.000 0.852 315 S CB 1.899 64.532 63.200 -0.945 0.000 1.119 315 S HN 0.719 nan 8.310 nan 0.000 0.465 316 N N 0.327 117.497 118.700 -2.550 0.000 2.646 316 N HA 0.306 5.048 4.740 0.004 0.000 0.296 316 N C -1.710 173.167 175.510 -1.055 0.000 1.886 316 N CA -0.491 51.641 53.050 -1.529 0.000 0.855 316 N CB 0.145 37.877 38.487 -1.259 0.000 1.336 316 N HN 0.730 nan 8.380 nan 0.000 0.496 317 W N 1.682 122.614 121.300 -0.614 0.000 2.223 317 W HA 0.369 5.032 4.660 0.004 0.000 0.334 317 W C 1.122 177.559 176.519 -0.137 0.000 1.334 317 W CA -0.724 56.471 57.345 -0.250 0.000 1.246 317 W CB 0.494 29.840 29.460 -0.190 0.000 1.184 317 W HN 0.180 nan 8.180 nan 0.000 0.563 318 A N 5.177 128.156 122.820 0.264 0.000 2.366 318 A HA 0.349 4.671 4.320 0.004 0.000 0.249 318 A C -2.188 175.483 177.584 0.145 0.000 1.084 318 A CA -1.321 50.835 52.037 0.198 0.000 0.794 318 A CB -0.425 18.755 19.000 0.300 0.000 1.034 318 A HN 0.415 nan 8.150 nan 0.000 0.491 319 P HA 0.226 nan 4.420 nan 0.000 0.262 319 P C 0.973 178.298 177.300 0.043 0.000 1.182 319 P CA 2.060 65.191 63.100 0.051 0.000 0.761 319 P CB 0.507 32.227 31.700 0.034 0.000 0.795 320 G N 1.431 110.236 108.800 0.010 0.000 2.195 320 G HA2 -0.177 3.786 3.960 0.004 0.000 0.246 320 G HA3 -0.177 3.786 3.960 0.004 0.000 0.246 320 G C 0.059 174.932 174.900 -0.046 0.000 0.984 320 G CA -0.289 44.803 45.100 -0.013 0.000 0.633 320 G HN 0.513 nan 8.290 nan 0.000 0.525 321 E N 1.108 121.280 120.200 -0.047 0.000 2.222 321 E HA 0.543 4.895 4.350 0.004 0.000 0.267 321 E C -2.517 173.767 176.600 -0.527 0.000 0.963 321 E CA -1.934 54.370 56.400 -0.160 0.000 0.837 321 E CB 1.948 31.686 29.700 0.063 0.000 1.183 321 E HN 0.254 nan 8.360 nan 0.000 0.403 322 P HA 0.177 nan 4.420 nan 0.000 0.285 322 P C -0.168 176.938 177.300 -0.322 0.000 1.259 322 P CA -0.354 62.301 63.100 -0.741 0.000 0.794 322 P CB 0.686 31.659 31.700 -1.211 0.000 0.940 323 N N 0.743 119.350 118.700 -0.154 0.000 2.205 323 N HA -0.010 4.732 4.740 0.004 0.000 0.201 323 N C 0.101 175.588 175.510 -0.037 0.000 1.128 323 N CA -0.182 52.820 53.050 -0.081 0.000 0.867 323 N CB -0.655 37.804 38.487 -0.046 0.000 0.996 323 N HN 0.263 nan 8.380 nan 0.000 0.503 324 D N 0.848 121.240 120.400 -0.012 0.000 2.697 324 D HA -0.228 4.414 4.640 0.004 0.000 0.235 324 D C -0.981 175.324 176.300 0.008 0.000 1.167 324 D CA 0.635 54.642 54.000 0.011 0.000 0.656 324 D CB -1.255 39.542 40.800 -0.005 0.000 1.025 324 D HN 0.445 nan 8.370 nan 0.000 0.419 325 D N -0.320 120.090 120.400 0.018 0.000 2.488 325 D HA 0.243 4.885 4.640 0.004 0.000 0.238 325 D C 1.679 177.990 176.300 0.018 0.000 1.138 325 D CA 1.644 55.655 54.000 0.018 0.000 0.873 325 D CB 0.338 41.157 40.800 0.030 0.000 1.183 325 D HN 0.620 nan 8.370 nan 0.000 0.458 326 G N 2.498 111.306 108.800 0.012 0.000 2.196 326 G HA2 -0.301 3.661 3.960 0.004 0.000 0.268 326 G HA3 -0.301 3.661 3.960 0.004 0.000 0.268 326 G C 1.009 175.912 174.900 0.005 0.000 0.975 326 G CA 0.605 45.711 45.100 0.010 0.000 0.648 326 G HN 1.465 nan 8.290 nan 0.000 0.538 327 G N -1.312 107.488 108.800 0.001 0.000 2.160 327 G HA2 0.131 4.093 3.960 0.004 0.000 0.251 327 G HA3 0.131 4.093 3.960 0.004 0.000 0.251 327 G C 0.567 175.462 174.900 -0.008 0.000 1.008 327 G CA 1.499 46.595 45.100 -0.007 0.000 0.724 327 G HN 2.462 nan 8.290 nan 0.000 0.514 328 S N -1.340 114.361 115.700 0.001 0.000 2.612 328 S HA 0.500 4.972 4.470 0.004 0.000 0.203 328 S C -0.570 174.038 174.600 0.015 0.000 0.965 328 S CA -0.427 57.773 58.200 0.000 0.000 1.157 328 S CB 0.612 63.814 63.200 0.004 0.000 1.526 328 S HN 0.390 nan 8.310 nan 0.000 0.423 329 E N 1.112 121.326 120.200 0.024 0.000 2.331 329 E HA 0.296 4.648 4.350 0.004 0.000 0.243 329 E C -0.993 175.652 176.600 0.075 0.000 0.925 329 E CA -0.463 55.974 56.400 0.062 0.000 0.760 329 E CB 1.072 30.825 29.700 0.088 0.000 1.254 329 E HN 0.241 nan 8.360 nan 0.000 0.419 330 D N 0.938 121.345 120.400 0.011 0.000 2.433 330 D HA 0.110 4.752 4.640 0.004 0.000 0.211 330 D C -0.010 176.266 176.300 -0.041 0.000 1.114 330 D CA 0.092 54.055 54.000 -0.062 0.000 0.837 330 D CB 0.375 41.074 40.800 -0.168 0.000 0.984 330 D HN 0.236 nan 8.370 nan 0.000 0.505 331 c N -0.028 118.574 118.600 0.002 0.000 2.531 331 c HA 0.733 5.305 4.570 0.004 0.000 0.369 331 c C 0.030 174.222 174.090 0.169 0.000 1.258 331 c CA -0.649 55.623 56.329 -0.095 0.000 1.876 331 c CB 2.205 44.496 42.510 -0.365 0.000 2.256 331 c HN -0.081 nan 8.230 nan 0.000 0.510 332 V N 1.609 121.599 119.914 0.126 0.000 2.656 332 V HA 0.519 4.641 4.120 0.004 0.000 0.307 332 V C -0.451 175.638 176.094 -0.007 0.000 1.051 332 V CA -0.430 61.884 62.300 0.023 0.000 0.893 332 V CB 1.679 33.354 31.823 -0.247 0.000 0.999 332 V HN 0.991 nan 8.190 nan 0.000 0.426 333 E N 4.486 124.584 120.200 -0.171 0.000 2.244 333 E HA 0.754 5.106 4.350 0.004 0.000 0.266 333 E C -1.214 175.075 176.600 -0.519 0.000 0.914 333 E CA -0.838 55.365 56.400 -0.327 0.000 0.794 333 E CB 3.163 32.643 29.700 -0.367 0.000 1.210 333 E HN 0.632 nan 8.360 nan 0.000 0.414 334 I N 3.009 123.309 120.570 -0.451 0.000 2.406 334 I HA 0.365 4.537 4.170 0.004 0.000 0.290 334 I C -1.233 174.751 176.117 -0.221 0.000 0.999 334 I CA -0.942 60.145 61.300 -0.355 0.000 1.124 334 I CB 0.519 38.367 38.000 -0.254 0.000 1.289 334 I HN 0.519 nan 8.210 nan 0.000 0.441 335 F N 3.675 123.639 119.950 0.024 0.000 2.368 335 F HA 0.240 4.768 4.527 0.002 0.000 0.308 335 F C 2.113 177.914 175.800 0.003 0.000 1.198 335 F CA -0.449 57.555 58.000 0.006 0.000 1.130 335 F CB 0.356 39.372 39.000 0.026 0.000 1.300 335 F HN 0.570 nan 8.300 nan 0.000 0.537 336 T N -2.432 112.258 114.554 0.226 0.000 3.007 336 T HA -0.171 4.182 4.350 0.004 0.000 0.270 336 T C 1.017 175.777 174.700 0.100 0.000 1.107 336 T CA 1.214 63.378 62.100 0.107 0.000 1.118 336 T CB -0.671 68.232 68.868 0.058 0.000 0.889 336 T HN 0.560 nan 8.240 nan 0.000 0.506 337 N N 1.174 119.959 118.700 0.143 0.000 2.322 337 N HA 0.239 4.981 4.740 0.004 0.000 0.194 337 N C 1.544 177.129 175.510 0.125 0.000 1.126 337 N CA 0.521 53.636 53.050 0.109 0.000 0.845 337 N CB -0.355 38.187 38.487 0.092 0.000 0.976 337 N HN 0.579 nan 8.380 nan 0.000 0.475 338 G N -0.252 108.637 108.800 0.149 0.000 2.234 338 G HA2 -0.299 3.663 3.960 0.004 0.000 0.260 338 G HA3 -0.299 3.663 3.960 0.004 0.000 0.260 338 G C -0.012 175.003 174.900 0.191 0.000 0.987 338 G CA 0.345 45.531 45.100 0.144 0.000 0.625 338 G HN 0.385 nan 8.290 nan 0.000 0.532 339 K N -0.102 120.423 120.400 0.208 0.000 2.202 339 K HA 0.400 4.722 4.320 0.004 0.000 0.264 339 K C 0.080 176.819 176.600 0.232 0.000 1.010 339 K CA -0.361 56.035 56.287 0.182 0.000 0.940 339 K CB 0.512 33.152 32.500 0.233 0.000 0.983 339 K HN 0.250 nan 8.250 nan 0.000 0.475 340 W N 0.568 121.757 121.300 -0.186 0.000 2.516 340 W HA 0.356 5.019 4.660 0.005 0.000 0.343 340 W C 0.363 176.824 176.519 -0.097 0.000 1.094 340 W CA -0.777 56.368 57.345 -0.333 0.000 1.250 340 W CB 0.104 29.192 29.460 -0.621 0.000 1.308 340 W HN 0.529 nan 8.180 nan 0.000 0.588 341 N N 1.390 120.121 118.700 0.051 0.000 2.369 341 N HA 0.145 4.887 4.740 0.004 0.000 0.287 341 N C -1.558 174.063 175.510 0.185 0.000 1.067 341 N CA -0.486 52.667 53.050 0.172 0.000 0.888 341 N CB 1.281 39.804 38.487 0.061 0.000 1.616 341 N HN 0.332 nan 8.380 nan 0.000 0.482 342 D N 1.601 122.138 120.400 0.228 0.000 2.350 342 D HA 0.370 5.012 4.640 0.004 0.000 0.249 342 D C -0.275 176.114 176.300 0.147 0.000 1.119 342 D CA 0.012 54.126 54.000 0.190 0.000 0.886 342 D CB 1.336 42.232 40.800 0.160 0.000 1.195 342 D HN 0.459 nan 8.370 nan 0.000 0.437 343 R N 0.483 121.081 120.500 0.162 0.000 2.774 343 R HA 0.642 4.984 4.340 0.004 0.000 0.272 343 R C -1.213 175.186 176.300 0.165 0.000 1.000 343 R CA -0.763 55.428 56.100 0.151 0.000 0.906 343 R CB 1.835 32.218 30.300 0.138 0.000 1.227 343 R HN 0.569 nan 8.270 nan 0.000 0.468 344 A N 1.473 124.375 122.820 0.137 0.000 2.546 344 A HA 0.080 4.402 4.320 0.004 0.000 0.243 344 A C 0.903 178.588 177.584 0.167 0.000 1.063 344 A CA -0.047 52.057 52.037 0.112 0.000 0.757 344 A CB -0.277 18.779 19.000 0.093 0.000 0.991 344 A HN 0.980 nan 8.150 nan 0.000 0.503 345 c N 2.293 120.927 118.600 0.056 0.000 2.422 345 c HA -0.018 4.554 4.570 0.004 0.000 0.286 345 c C 2.531 176.700 174.090 0.132 0.000 1.412 345 c CA 0.914 57.235 56.329 -0.014 0.000 1.786 345 c CB -1.437 40.966 42.510 -0.180 0.000 1.835 345 c HN 0.997 nan 8.230 nan 0.000 0.533 346 G N 0.153 109.037 108.800 0.140 0.000 2.650 346 G HA2 -0.022 3.940 3.960 0.004 0.000 0.214 346 G HA3 -0.022 3.940 3.960 0.004 0.000 0.214 346 G C 0.625 175.645 174.900 0.201 0.000 1.136 346 G CA 0.227 45.415 45.100 0.146 0.000 0.789 346 G HN 0.470 nan 8.290 nan 0.000 0.536 347 E N 0.618 120.978 120.200 0.267 0.000 2.392 347 E HA 0.221 4.573 4.350 0.004 0.000 0.259 347 E C -0.134 176.648 176.600 0.303 0.000 1.108 347 E CA 0.170 56.708 56.400 0.229 0.000 0.916 347 E CB 0.815 30.617 29.700 0.170 0.000 0.989 347 E HN 0.196 nan 8.360 nan 0.000 0.432 348 K N 2.299 122.794 120.400 0.159 0.000 2.213 348 K HA 0.391 4.713 4.320 0.004 0.000 0.270 348 K C 0.131 176.719 176.600 -0.022 0.000 1.002 348 K CA -0.636 55.744 56.287 0.154 0.000 0.868 348 K CB 1.238 33.808 32.500 0.117 0.000 1.093 348 K HN 0.115 nan 8.250 nan 0.000 0.454 349 R N 1.555 122.002 120.500 -0.087 0.000 2.836 349 R HA 0.347 4.689 4.340 0.004 0.000 0.269 349 R C -0.842 175.413 176.300 -0.075 0.000 1.010 349 R CA -1.360 54.561 56.100 -0.298 0.000 0.930 349 R CB 0.912 30.605 30.300 -1.011 0.000 1.218 349 R HN 0.435 nan 8.270 nan 0.000 0.473 350 L N 1.309 122.476 121.223 -0.094 0.000 2.525 350 L HA 0.043 4.385 4.340 0.004 0.000 0.278 350 L C -0.529 176.323 176.870 -0.030 0.000 1.218 350 L CA 0.410 55.219 54.840 -0.052 0.000 0.878 350 L CB 0.539 42.552 42.059 -0.076 0.000 1.127 350 L HN 0.264 nan 8.230 nan 0.000 0.492 351 V N 6.491 126.363 119.914 -0.071 0.000 2.385 351 V HA 0.353 4.475 4.120 0.004 0.000 0.269 351 V C -0.164 175.862 176.094 -0.113 0.000 1.043 351 V CA -0.405 61.852 62.300 -0.071 0.000 0.906 351 V CB 1.109 32.845 31.823 -0.145 0.000 0.995 351 V HN 0.541 nan 8.190 nan 0.000 0.467 352 V N 4.784 124.666 119.914 -0.054 0.000 2.525 352 V HA 0.431 4.553 4.120 0.004 0.000 0.299 352 V C -0.139 175.949 176.094 -0.010 0.000 1.034 352 V CA -0.497 61.781 62.300 -0.037 0.000 0.863 352 V CB 1.738 33.521 31.823 -0.067 0.000 0.999 352 V HN 0.945 nan 8.190 nan 0.000 0.423 353 c N 3.629 122.227 118.600 -0.004 0.000 2.401 353 c HA 0.806 5.378 4.570 0.004 0.000 0.356 353 c C 0.151 174.145 174.090 -0.160 0.000 1.192 353 c CA -0.723 55.512 56.329 -0.157 0.000 2.028 353 c CB 1.301 43.611 42.510 -0.334 0.000 2.344 353 c HN 1.020 nan 8.230 nan 0.000 0.525 354 E N 0.438 120.406 120.200 -0.386 0.000 2.238 354 E HA 0.788 5.141 4.350 0.004 0.000 0.267 354 E C -1.668 174.526 176.600 -0.677 0.000 0.887 354 E CA -0.344 55.847 56.400 -0.348 0.000 0.769 354 E CB 1.362 30.931 29.700 -0.219 0.000 1.187 354 E HN 0.512 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.891 119.950 -0.099 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 355 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574