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 1aih_1_C DATA FIRST_RESID 170 DATA SEQUENCE ELAFLYERDI YRLLAECDNS RNPDLGLIVR ICLATGARWS EAETLTQSQV DATA SEQUENCE MPYKITFTNT KSKKNRTVPI SDELFDMLPK KRGRLFNDAY ESFENAVLRA DATA SEQUENCE EIELPKGQLT HVLRHTFASH FMMNGGNILV LKEILGHSTI EMTMRYAHFA DATA SEQUENCE PSHLESAVKF NPLSNPAQ 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 170 E HA 0.000 nan 4.350 nan 0.000 0.291 170 E C 0.000 176.602 176.600 0.003 0.000 1.382 170 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 170 E CB 0.000 29.709 29.700 0.015 0.000 0.812 171 L N 3.187 124.387 121.223 -0.039 0.000 2.342 171 L HA 0.494 4.834 4.340 0.000 0.000 0.285 171 L C 0.564 177.493 176.870 0.099 0.000 1.095 171 L CA -0.371 54.365 54.840 -0.173 0.000 0.843 171 L CB 0.729 42.430 42.059 -0.596 0.000 1.201 171 L HN 0.531 nan 8.230 nan 0.000 0.445 172 A N 4.817 127.755 122.820 0.196 0.000 2.440 172 A HA 0.591 4.911 4.320 0.000 0.000 0.251 172 A C -0.443 177.372 177.584 0.386 0.000 1.089 172 A CA -0.053 52.124 52.037 0.232 0.000 0.779 172 A CB 0.055 19.135 19.000 0.133 0.000 1.022 172 A HN 0.631 nan 8.150 nan 0.000 0.492 173 F N 0.354 120.376 119.950 0.119 0.000 2.692 173 F HA 0.825 5.352 4.527 0.000 0.000 0.320 173 F C -1.417 174.371 175.800 -0.021 0.000 1.123 173 F CA -1.684 56.366 58.000 0.085 0.000 0.961 173 F CB 0.649 39.662 39.000 0.022 0.000 1.383 173 F HN 0.359 nan 8.300 nan 0.000 0.483 174 L N 1.295 122.541 121.223 0.039 0.000 2.334 174 L HA 0.555 4.896 4.340 0.000 0.000 0.270 174 L C -0.960 175.933 176.870 0.039 0.000 1.018 174 L CA -0.913 53.887 54.840 -0.067 0.000 0.811 174 L CB 1.257 43.336 42.059 0.034 0.000 1.271 174 L HN 0.641 nan 8.230 nan 0.000 0.443 175 Y N -0.248 120.135 120.300 0.138 0.000 2.567 175 Y HA 0.230 4.780 4.550 0.000 0.000 0.333 175 Y C 1.354 177.294 175.900 0.068 0.000 1.106 175 Y CA -0.571 57.667 58.100 0.230 0.000 1.157 175 Y CB 1.128 39.658 38.460 0.116 0.000 1.277 175 Y HN 0.762 nan 8.280 nan 0.000 0.490 176 E N 1.140 121.499 120.200 0.265 0.000 2.095 176 E HA -0.393 3.957 4.350 0.000 0.000 0.212 176 E C 2.085 178.635 176.600 -0.082 0.000 1.044 176 E CA 2.457 58.825 56.400 -0.054 0.000 0.857 176 E CB -0.043 29.702 29.700 0.075 0.000 0.764 176 E HN 0.694 nan 8.360 nan 0.000 0.462 177 R N 0.062 120.611 120.500 0.081 0.000 2.103 177 R HA -0.196 4.144 4.340 0.000 0.000 0.242 177 R C 1.765 178.106 176.300 0.068 0.000 1.142 177 R CA 2.236 58.393 56.100 0.096 0.000 0.960 177 R CB -0.112 30.243 30.300 0.092 0.000 0.858 177 R HN 0.224 nan 8.270 nan 0.000 0.439 178 D N -0.235 120.200 120.400 0.059 0.000 2.194 178 D HA -0.031 4.609 4.640 0.000 0.000 0.204 178 D C 1.784 178.084 176.300 0.000 0.000 0.964 178 D CA 0.827 54.849 54.000 0.037 0.000 0.846 178 D CB 0.055 40.878 40.800 0.037 0.000 0.962 178 D HN 0.290 nan 8.370 nan 0.000 0.490 179 I N 0.089 120.606 120.570 -0.088 0.000 2.113 179 I HA -0.316 3.854 4.170 0.000 0.000 0.238 179 I C 1.882 177.932 176.117 -0.112 0.000 1.070 179 I CA 1.087 62.277 61.300 -0.183 0.000 1.332 179 I CB -0.342 37.392 38.000 -0.444 0.000 1.044 179 I HN 0.034 nan 8.210 nan 0.000 0.402 180 Y N 0.537 120.869 120.300 0.053 0.000 2.352 180 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 180 Y C 2.624 178.550 175.900 0.043 0.000 1.136 180 Y CA 0.863 58.990 58.100 0.045 0.000 1.227 180 Y CB -0.816 37.669 38.460 0.041 0.000 0.991 180 Y HN 0.119 nan 8.280 nan 0.000 0.545 181 R N -0.027 120.568 120.500 0.158 0.000 2.062 181 R HA -0.124 4.216 4.340 0.000 0.000 0.229 181 R C 2.151 178.503 176.300 0.087 0.000 1.128 181 R CA 1.066 57.230 56.100 0.106 0.000 0.960 181 R CB -0.514 29.829 30.300 0.073 0.000 0.855 181 R HN 0.333 nan 8.270 nan 0.000 0.432 182 L N 1.117 122.387 121.223 0.078 0.000 2.046 182 L HA -0.127 4.213 4.340 0.000 0.000 0.208 182 L C 2.020 178.957 176.870 0.111 0.000 1.077 182 L CA 1.455 56.344 54.840 0.082 0.000 0.747 182 L CB -0.624 41.489 42.059 0.090 0.000 0.896 182 L HN 0.212 nan 8.230 nan 0.000 0.432 183 L N -0.004 121.296 121.223 0.129 0.000 2.046 183 L HA -0.119 4.221 4.340 0.000 0.000 0.208 183 L C 2.573 179.510 176.870 0.111 0.000 1.077 183 L CA 2.085 57.007 54.840 0.137 0.000 0.747 183 L CB -1.186 40.987 42.059 0.190 0.000 0.896 183 L HN 0.344 nan 8.230 nan 0.000 0.432 184 A N -1.335 121.549 122.820 0.108 0.000 1.972 184 A HA -0.157 4.163 4.320 0.000 0.000 0.219 184 A C 2.111 179.731 177.584 0.061 0.000 1.169 184 A CA 1.503 53.585 52.037 0.076 0.000 0.635 184 A CB -0.412 18.630 19.000 0.070 0.000 0.810 184 A HN 0.488 nan 8.150 nan 0.000 0.446 185 E N -0.760 119.478 120.200 0.064 0.000 2.216 185 E HA -0.080 4.270 4.350 0.000 0.000 0.192 185 E C 2.034 178.671 176.600 0.061 0.000 0.988 185 E CA 0.828 57.258 56.400 0.050 0.000 0.834 185 E CB -0.431 29.291 29.700 0.036 0.000 0.772 185 E HN 0.657 nan 8.360 nan 0.000 0.479 186 C N 1.116 120.467 119.300 0.084 0.000 2.500 186 C HA -0.055 4.405 4.460 0.000 0.000 0.279 186 C C 2.242 177.275 174.990 0.072 0.000 1.288 186 C CA 0.322 59.399 59.018 0.099 0.000 1.710 186 C CB -0.561 27.255 27.740 0.127 0.000 2.052 186 C HN 0.375 nan 8.230 nan 0.000 0.488 187 D N 0.861 121.298 120.400 0.062 0.000 2.123 187 D HA -0.133 4.507 4.640 0.000 0.000 0.196 187 D C 1.674 177.999 176.300 0.041 0.000 0.992 187 D CA 1.359 55.387 54.000 0.048 0.000 0.833 187 D CB -0.700 40.127 40.800 0.044 0.000 0.954 187 D HN 0.466 nan 8.370 nan 0.000 0.455 188 N N -0.008 118.716 118.700 0.040 0.000 2.521 188 N HA -0.062 4.678 4.740 0.000 0.000 0.188 188 N C 0.219 175.749 175.510 0.032 0.000 1.146 188 N CA 0.019 53.089 53.050 0.032 0.000 0.893 188 N CB 0.191 38.695 38.487 0.029 0.000 0.975 188 N HN -0.107 nan 8.380 nan 0.000 0.451 189 S N -0.438 115.286 115.700 0.040 0.000 2.596 189 S HA 0.120 4.590 4.470 0.000 0.000 0.260 189 S C 1.338 175.960 174.600 0.037 0.000 1.336 189 S CA -0.292 57.932 58.200 0.040 0.000 0.993 189 S CB 0.677 63.910 63.200 0.055 0.000 0.923 189 S HN 0.305 nan 8.310 nan 0.000 0.567 190 R N 0.819 121.340 120.500 0.035 0.000 2.193 190 R HA 0.089 4.429 4.340 0.000 0.000 0.213 190 R C 0.297 176.622 176.300 0.042 0.000 1.055 190 R CA 0.280 56.400 56.100 0.034 0.000 0.995 190 R CB -0.186 30.131 30.300 0.029 0.000 0.893 190 R HN 0.490 nan 8.270 nan 0.000 0.459 191 N N 1.808 120.539 118.700 0.052 0.000 2.406 191 N HA 0.035 4.776 4.740 0.000 0.000 0.251 191 N C -1.725 173.821 175.510 0.060 0.000 1.069 191 N CA -1.847 51.241 53.050 0.063 0.000 0.947 191 N CB 1.440 39.976 38.487 0.081 0.000 1.111 191 N HN -0.066 nan 8.380 nan 0.000 0.497 192 P HA -0.064 nan 4.420 nan 0.000 0.221 192 P C 0.200 177.538 177.300 0.063 0.000 1.150 192 P CA 0.934 64.068 63.100 0.056 0.000 0.800 192 P CB 0.614 32.347 31.700 0.055 0.000 0.787 193 D N -0.252 120.195 120.400 0.077 0.000 2.224 193 D HA -0.074 4.566 4.640 0.000 0.000 0.205 193 D C 2.058 178.290 176.300 -0.113 0.000 0.965 193 D CA 0.397 54.428 54.000 0.052 0.000 0.852 193 D CB -0.580 40.303 40.800 0.138 0.000 0.947 193 D HN 0.061 nan 8.370 nan 0.000 0.494 194 L N 1.601 122.812 121.223 -0.020 0.000 1.978 194 L HA -0.155 4.185 4.340 0.000 0.000 0.218 194 L C 2.304 179.149 176.870 -0.041 0.000 1.075 194 L CA 2.376 57.222 54.840 0.010 0.000 0.767 194 L CB -1.121 40.999 42.059 0.102 0.000 0.890 194 L HN 0.085 nan 8.230 nan 0.000 0.434 195 G N -0.626 108.170 108.800 -0.007 0.000 2.475 195 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 195 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 195 G C 1.402 176.269 174.900 -0.055 0.000 1.125 195 G CA 1.105 46.203 45.100 -0.004 0.000 0.755 195 G HN 0.358 nan 8.290 nan 0.000 0.565 196 L N 0.500 121.654 121.223 -0.114 0.000 2.034 196 L HA 0.150 4.491 4.340 0.000 0.000 0.203 196 L C 3.011 179.696 176.870 -0.309 0.000 1.074 196 L CA 0.870 55.624 54.840 -0.144 0.000 0.748 196 L CB -1.468 40.563 42.059 -0.047 0.000 0.905 196 L HN 0.221 nan 8.230 nan 0.000 0.439 197 I N -0.300 119.905 120.570 -0.608 0.000 2.113 197 I HA -0.339 3.831 4.170 0.000 0.000 0.242 197 I C 2.621 178.445 176.117 -0.489 0.000 1.064 197 I CA 1.197 62.038 61.300 -0.766 0.000 1.320 197 I CB -0.620 36.758 38.000 -1.036 0.000 1.028 197 I HN 0.040 nan 8.210 nan 0.000 0.406 198 V N 0.885 120.613 119.914 -0.310 0.000 2.252 198 V HA -0.332 3.788 4.120 0.000 0.000 0.249 198 V C 2.643 178.674 176.094 -0.106 0.000 1.056 198 V CA 2.135 64.347 62.300 -0.147 0.000 1.022 198 V CB -0.806 31.012 31.823 -0.007 0.000 0.641 198 V HN 0.384 nan 8.190 nan 0.000 0.445 199 R N -0.507 119.943 120.500 -0.083 0.000 2.083 199 R HA -0.161 4.179 4.340 0.000 0.000 0.237 199 R C 2.250 178.511 176.300 -0.065 0.000 1.137 199 R CA 2.007 58.084 56.100 -0.039 0.000 0.951 199 R CB -0.569 29.725 30.300 -0.011 0.000 0.851 199 R HN 0.442 nan 8.270 nan 0.000 0.434 200 I N 0.305 120.811 120.570 -0.107 0.000 2.113 200 I HA -0.451 3.719 4.170 0.000 0.000 0.242 200 I C 2.489 178.521 176.117 -0.141 0.000 1.064 200 I CA 1.425 62.671 61.300 -0.089 0.000 1.320 200 I CB -0.418 37.529 38.000 -0.089 0.000 1.028 200 I HN 0.333 nan 8.210 nan 0.000 0.406 201 C N 0.427 119.612 119.300 -0.193 0.000 2.413 201 C HA -0.158 4.302 4.460 0.000 0.000 0.276 201 C C 2.706 177.600 174.990 -0.160 0.000 1.248 201 C CA 0.658 59.550 59.018 -0.209 0.000 1.742 201 C CB -1.062 26.575 27.740 -0.172 0.000 2.017 201 C HN 0.464 nan 8.230 nan 0.000 0.481 202 L N 0.663 121.844 121.223 -0.070 0.000 2.141 202 L HA -0.081 4.259 4.340 0.000 0.000 0.209 202 L C 2.664 179.563 176.870 0.049 0.000 1.094 202 L CA 1.437 56.290 54.840 0.022 0.000 0.763 202 L CB -0.512 41.566 42.059 0.033 0.000 0.908 202 L HN 0.341 nan 8.230 nan 0.000 0.437 203 A N -0.964 121.817 122.820 -0.066 0.000 2.147 203 A HA -0.022 4.298 4.320 0.000 0.000 0.211 203 A C 2.007 179.363 177.584 -0.380 0.000 1.160 203 A CA 1.269 53.274 52.037 -0.053 0.000 0.781 203 A CB -0.274 18.731 19.000 0.009 0.000 0.842 203 A HN 0.447 nan 8.150 nan 0.000 0.475 204 T N -6.306 107.842 114.554 -0.677 0.000 2.986 204 T HA 0.414 4.764 4.350 0.000 0.000 0.264 204 T C 1.171 175.114 174.700 -1.262 0.000 0.964 204 T CA 1.098 62.687 62.100 -0.851 0.000 0.895 204 T CB 0.114 68.862 68.868 -0.200 0.000 1.163 204 T HN 1.673 nan 8.240 nan 0.000 0.517 205 G N 1.745 109.871 108.800 -1.124 0.000 2.256 205 G HA2 0.112 4.072 3.960 0.000 0.000 0.272 205 G HA3 0.112 4.072 3.960 0.000 0.000 0.272 205 G C 0.165 174.781 174.900 -0.473 0.000 1.076 205 G CA -0.088 44.670 45.100 -0.570 0.000 0.882 205 G HN 1.230 nan 8.290 nan 0.000 0.497 206 A N -0.213 122.290 122.820 -0.529 0.000 2.310 206 A HA 0.835 5.155 4.320 0.000 0.000 0.299 206 A C 0.826 178.114 177.584 -0.494 0.000 1.147 206 A CA -0.370 51.242 52.037 -0.707 0.000 0.818 206 A CB 0.585 19.028 19.000 -0.928 0.000 1.096 206 A HN 0.594 nan 8.150 nan 0.000 0.495 207 R N 0.861 121.064 120.500 -0.495 0.000 2.679 207 R HA 0.011 4.351 4.340 0.000 0.000 0.269 207 R C 1.093 177.265 176.300 -0.213 0.000 1.076 207 R CA -0.348 55.536 56.100 -0.361 0.000 1.160 207 R CB 0.499 30.596 30.300 -0.338 0.000 1.054 207 R HN 0.960 nan 8.270 nan 0.000 0.507 208 W N 2.109 123.293 121.300 -0.194 0.000 2.292 208 W HA -0.311 4.349 4.660 0.000 0.000 0.330 208 W C 1.839 178.285 176.519 -0.120 0.000 1.264 208 W CA 2.699 59.960 57.345 -0.140 0.000 1.235 208 W CB -0.702 28.746 29.460 -0.020 0.000 1.164 208 W HN 0.693 nan 8.180 nan 0.000 0.461 209 S N 0.455 116.180 115.700 0.041 0.000 2.387 209 S HA -0.286 4.184 4.470 0.000 0.000 0.230 209 S C 1.515 176.041 174.600 -0.123 0.000 1.035 209 S CA 1.805 59.984 58.200 -0.034 0.000 1.014 209 S CB -0.978 62.250 63.200 0.047 0.000 0.836 209 S HN 0.481 nan 8.310 nan 0.000 0.466 210 E N 1.541 121.651 120.200 -0.150 0.000 2.160 210 E HA -0.093 4.257 4.350 0.000 0.000 0.195 210 E C 2.314 178.868 176.600 -0.076 0.000 0.991 210 E CA 1.196 57.513 56.400 -0.139 0.000 0.810 210 E CB -0.317 29.172 29.700 -0.352 0.000 0.742 210 E HN 0.770 nan 8.360 nan 0.000 0.466 211 A N 0.944 123.614 122.820 -0.250 0.000 1.924 211 A HA -0.092 4.228 4.320 0.000 0.000 0.211 211 A C 1.996 179.420 177.584 -0.266 0.000 1.198 211 A CA 0.604 52.520 52.037 -0.200 0.000 0.657 211 A CB -0.184 18.575 19.000 -0.402 0.000 0.852 211 A HN 0.148 nan 8.150 nan 0.000 0.454 212 E N 0.237 120.105 120.200 -0.554 0.000 2.097 212 E HA -0.201 4.149 4.350 0.000 0.000 0.196 212 E C 1.494 178.069 176.600 -0.041 0.000 1.000 212 E CA 1.793 57.914 56.400 -0.465 0.000 0.804 212 E CB -0.101 29.234 29.700 -0.608 0.000 0.740 212 E HN 0.645 nan 8.360 nan 0.000 0.454 213 T N -0.901 113.640 114.554 -0.022 0.000 3.244 213 T HA 0.178 4.528 4.350 0.000 0.000 0.254 213 T C 0.391 175.125 174.700 0.056 0.000 1.024 213 T CA -0.486 61.639 62.100 0.041 0.000 0.920 213 T CB -0.059 68.823 68.868 0.024 0.000 1.042 213 T HN -0.056 nan 8.240 nan 0.000 0.572 214 L N 4.207 125.493 121.223 0.106 0.000 2.455 214 L HA 0.350 4.690 4.340 0.000 0.000 0.272 214 L C 0.767 177.613 176.870 -0.041 0.000 1.174 214 L CA 0.634 55.516 54.840 0.070 0.000 0.869 214 L CB 0.606 42.761 42.059 0.160 0.000 1.130 214 L HN 0.533 nan 8.230 nan 0.000 0.474 215 T N 0.521 115.035 114.554 -0.068 0.000 2.952 215 T HA 0.297 4.647 4.350 0.000 0.000 0.286 215 T C 0.593 175.219 174.700 -0.124 0.000 1.024 215 T CA -0.584 61.452 62.100 -0.106 0.000 1.029 215 T CB 1.361 70.186 68.868 -0.071 0.000 1.094 215 T HN 0.561 nan 8.240 nan 0.000 0.515 216 Q N 1.105 120.825 119.800 -0.133 0.000 2.170 216 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 216 Q C 2.056 178.004 176.000 -0.087 0.000 0.976 216 Q CA 2.048 57.781 55.803 -0.118 0.000 0.858 216 Q CB -0.708 27.964 28.738 -0.110 0.000 0.907 216 Q HN 0.860 nan 8.270 nan 0.000 0.433 217 S N -0.532 115.120 115.700 -0.080 0.000 2.595 217 S HA -0.111 4.359 4.470 0.000 0.000 0.235 217 S C 1.026 175.576 174.600 -0.083 0.000 0.974 217 S CA 0.824 58.982 58.200 -0.071 0.000 0.942 217 S CB -0.101 63.063 63.200 -0.059 0.000 0.766 217 S HN 0.511 nan 8.310 nan 0.000 0.536 218 Q N 0.181 119.920 119.800 -0.101 0.000 2.189 218 Q HA 0.304 4.644 4.340 0.000 0.000 0.223 218 Q C -0.802 175.104 176.000 -0.156 0.000 0.828 218 Q CA -0.050 55.668 55.803 -0.142 0.000 0.967 218 Q CB 1.183 29.825 28.738 -0.160 0.000 1.139 218 Q HN 0.391 nan 8.270 nan 0.000 0.497 219 V N 1.507 121.362 119.914 -0.098 0.000 2.483 219 V HA 0.506 4.626 4.120 0.000 0.000 0.297 219 V C -0.449 175.645 176.094 -0.001 0.000 1.027 219 V CA -0.420 61.856 62.300 -0.040 0.000 0.855 219 V CB 1.599 33.421 31.823 -0.000 0.000 0.995 219 V HN 0.189 nan 8.190 nan 0.000 0.424 220 M N 4.555 124.124 119.600 -0.052 0.000 2.619 220 M HA 0.519 4.999 4.480 0.000 0.000 0.297 220 M C -2.826 173.199 176.300 -0.459 0.000 1.229 220 M CA -1.983 53.215 55.300 -0.170 0.000 0.860 220 M CB 2.852 35.342 32.600 -0.185 0.000 1.741 220 M HN 0.258 nan 8.290 nan 0.000 0.462 221 P HA -0.082 nan 4.420 nan 0.000 0.253 221 P C -1.327 175.078 177.300 -1.493 0.000 1.170 221 P CA 0.925 62.865 63.100 -1.934 0.000 0.806 221 P CB -0.357 30.441 31.700 -1.504 0.000 0.775 222 Y N 1.488 121.466 120.300 -0.538 0.000 4.272 222 Y HA -0.267 4.283 4.550 0.000 0.000 0.232 222 Y C 0.424 176.266 175.900 -0.097 0.000 1.149 222 Y CA 0.176 58.171 58.100 -0.176 0.000 1.961 222 Y CB -2.770 35.598 38.460 -0.153 0.000 1.611 222 Y HN 0.395 nan 8.280 nan 0.000 0.682 223 K N -0.580 119.780 120.400 -0.067 0.000 2.561 223 K HA 0.828 5.148 4.320 0.000 0.000 0.254 223 K C -1.040 175.497 176.600 -0.105 0.000 0.942 223 K CA -0.934 55.314 56.287 -0.065 0.000 0.818 223 K CB 2.416 34.865 32.500 -0.086 0.000 1.306 223 K HN 0.136 nan 8.250 nan 0.000 0.435 224 I N 1.400 121.873 120.570 -0.161 0.000 2.646 224 I HA 0.391 4.561 4.170 0.000 0.000 0.299 224 I C -0.676 175.140 176.117 -0.503 0.000 1.036 224 I CA -1.012 60.093 61.300 -0.326 0.000 1.074 224 I CB 2.609 40.377 38.000 -0.386 0.000 1.258 224 I HN 0.612 nan 8.210 nan 0.000 0.430 225 T N 4.522 118.725 114.554 -0.584 0.000 2.824 225 T HA 0.639 4.989 4.350 0.000 0.000 0.282 225 T C -0.797 173.537 174.700 -0.610 0.000 0.993 225 T CA -0.382 61.422 62.100 -0.493 0.000 0.967 225 T CB 0.982 69.711 68.868 -0.232 0.000 0.960 225 T HN 0.131 nan 8.240 nan 0.000 0.441 226 F N 1.497 121.413 119.950 -0.055 0.000 2.556 226 F HA 0.799 5.326 4.527 0.000 0.000 0.327 226 F C 1.083 176.857 175.800 -0.043 0.000 1.059 226 F CA -0.676 57.289 58.000 -0.057 0.000 0.953 226 F CB 2.079 41.033 39.000 -0.077 0.000 1.227 226 F HN 0.700 nan 8.300 nan 0.000 0.478 227 T N -2.253 112.398 114.554 0.161 0.000 2.598 227 T HA 0.727 5.077 4.350 0.000 0.000 0.289 227 T C 0.015 174.751 174.700 0.060 0.000 1.056 227 T CA -0.049 62.099 62.100 0.079 0.000 1.088 227 T CB 0.343 69.235 68.868 0.041 0.000 1.519 227 T HN 1.551 nan 8.240 nan 0.000 0.488 228 N N -0.791 117.933 118.700 0.040 0.000 1.870 228 N HA -0.188 4.552 4.740 0.000 0.000 0.135 228 N C 1.268 176.797 175.510 0.032 0.000 0.856 228 N CA 2.194 55.263 53.050 0.032 0.000 0.877 228 N CB -2.572 35.932 38.487 0.029 0.000 0.915 228 N HN 2.271 nan 8.380 nan 0.000 0.658 229 T N -2.807 111.765 114.554 0.029 0.000 13.322 229 T HA -0.198 4.152 4.350 0.000 0.000 0.419 229 T C 1.590 176.310 174.700 0.033 0.000 1.441 229 T CA 4.627 66.746 62.100 0.032 0.000 2.359 229 T CB -1.707 67.181 68.868 0.034 0.000 2.804 229 T HN 2.366 nan 8.240 nan 0.000 0.600 230 K N 2.687 123.108 120.400 0.036 0.000 2.737 230 K HA 0.702 5.022 4.320 0.000 0.000 0.251 230 K C 1.059 177.677 176.600 0.030 0.000 1.280 230 K CA 1.348 57.657 56.287 0.036 0.000 1.219 230 K CB -0.977 31.548 32.500 0.042 0.000 1.587 230 K HN 0.859 nan 8.250 nan 0.000 0.279 231 S N 0.158 115.873 115.700 0.026 0.000 4.158 231 S HA -0.307 4.163 4.470 0.000 0.000 0.542 231 S C 1.693 176.306 174.600 0.020 0.000 1.865 231 S CA 1.582 59.795 58.200 0.021 0.000 4.248 231 S CB -0.882 62.330 63.200 0.019 0.000 0.232 231 S HN 0.723 nan 8.310 nan 0.000 0.455 232 K N 2.065 122.476 120.400 0.020 0.000 1.997 232 K HA 0.249 4.569 4.320 0.000 0.000 0.212 232 K C 0.970 177.584 176.600 0.023 0.000 1.033 232 K CA 1.215 57.513 56.287 0.018 0.000 0.950 232 K CB -0.795 31.714 32.500 0.015 0.000 0.751 232 K HN 1.009 nan 8.250 nan 0.000 0.444 233 K N 2.626 123.041 120.400 0.026 0.000 5.705 233 K HA -0.207 4.113 4.320 0.000 0.000 0.638 233 K C -0.434 176.187 176.600 0.035 0.000 1.874 233 K CA 1.235 57.542 56.287 0.032 0.000 1.442 233 K CB -2.116 30.407 32.500 0.038 0.000 1.832 233 K HN 0.584 nan 8.250 nan 0.000 0.290 234 N N 1.313 120.032 118.700 0.031 0.000 2.287 234 N HA 0.657 5.397 4.740 0.000 0.000 0.289 234 N C -0.758 174.769 175.510 0.029 0.000 1.066 234 N CA -0.525 52.543 53.050 0.029 0.000 0.841 234 N CB 1.829 40.322 38.487 0.009 0.000 1.599 234 N HN 0.863 nan 8.380 nan 0.000 0.476 235 R N -0.482 120.041 120.500 0.039 0.000 2.643 235 R HA 0.500 4.840 4.340 0.000 0.000 0.269 235 R C -1.582 174.719 176.300 0.001 0.000 1.037 235 R CA -0.743 55.377 56.100 0.034 0.000 0.894 235 R CB 1.759 32.095 30.300 0.061 0.000 1.238 235 R HN 0.292 nan 8.270 nan 0.000 0.459 236 T N 1.329 115.871 114.554 -0.020 0.000 2.807 236 T HA 0.560 4.910 4.350 0.000 0.000 0.279 236 T C -1.202 173.480 174.700 -0.030 0.000 0.993 236 T CA -0.528 61.531 62.100 -0.068 0.000 0.970 236 T CB 1.292 70.119 68.868 -0.070 0.000 0.950 236 T HN 0.392 nan 8.240 nan 0.000 0.441 237 V N 7.486 127.371 119.914 -0.048 0.000 2.531 237 V HA 0.456 4.576 4.120 0.000 0.000 0.301 237 V C -2.355 173.740 176.094 0.001 0.000 1.034 237 V CA -2.076 60.226 62.300 0.004 0.000 0.865 237 V CB 1.589 33.436 31.823 0.040 0.000 0.995 237 V HN 0.747 nan 8.190 nan 0.000 0.424 238 P HA 0.395 nan 4.420 nan 0.000 0.270 238 P C -0.584 176.765 177.300 0.080 0.000 1.223 238 P CA 0.091 63.227 63.100 0.060 0.000 0.785 238 P CB 0.519 32.264 31.700 0.075 0.000 0.923 239 I N -3.049 117.591 120.570 0.117 0.000 3.006 239 I HA 0.546 4.716 4.170 0.000 0.000 0.306 239 I C -0.479 175.730 176.117 0.153 0.000 1.250 239 I CA -1.239 60.141 61.300 0.134 0.000 0.996 239 I CB 2.260 40.350 38.000 0.150 0.000 1.261 239 I HN 0.231 nan 8.210 nan 0.000 0.442 240 S N 1.001 116.772 115.700 0.118 0.000 2.579 240 S HA 0.051 4.521 4.470 0.000 0.000 0.275 240 S C 0.588 175.256 174.600 0.113 0.000 1.345 240 S CA 0.356 58.592 58.200 0.060 0.000 1.031 240 S CB 1.416 64.647 63.200 0.052 0.000 0.892 240 S HN 0.903 nan 8.310 nan 0.000 0.529 241 D N 1.525 121.879 120.400 -0.076 0.000 2.092 241 D HA -0.256 4.384 4.640 0.000 0.000 0.193 241 D C 1.793 178.223 176.300 0.217 0.000 0.994 241 D CA 2.137 56.127 54.000 -0.016 0.000 0.828 241 D CB -0.373 40.251 40.800 -0.294 0.000 0.963 241 D HN 0.887 nan 8.370 nan 0.000 0.450 242 E N 0.694 120.953 120.200 0.098 0.000 2.065 242 E HA -0.262 4.088 4.350 0.000 0.000 0.201 242 E C 2.496 179.166 176.600 0.117 0.000 1.016 242 E CA 1.182 57.639 56.400 0.094 0.000 0.818 242 E CB -0.856 28.876 29.700 0.053 0.000 0.749 242 E HN 0.376 nan 8.360 nan 0.000 0.453 243 L N -0.173 121.129 121.223 0.131 0.000 2.012 243 L HA -0.163 4.177 4.340 0.000 0.000 0.210 243 L C 2.501 179.453 176.870 0.136 0.000 1.073 243 L CA 1.752 56.664 54.840 0.119 0.000 0.748 243 L CB -0.322 41.810 42.059 0.123 0.000 0.891 243 L HN 0.198 nan 8.230 nan 0.000 0.431 244 F N 1.623 121.647 119.950 0.123 0.000 2.043 244 F HA -0.348 4.179 4.527 0.000 0.000 0.297 244 F C 2.263 178.107 175.800 0.073 0.000 1.118 244 F CA 2.328 60.396 58.000 0.113 0.000 1.202 244 F CB -0.524 38.605 39.000 0.215 0.000 0.965 244 F HN 0.249 nan 8.300 nan 0.000 0.482 245 D N 0.142 120.552 120.400 0.016 0.000 2.182 245 D HA -0.230 4.410 4.640 0.000 0.000 0.201 245 D C 2.316 178.532 176.300 -0.140 0.000 0.986 245 D CA 1.598 55.545 54.000 -0.088 0.000 0.847 245 D CB -0.524 40.333 40.800 0.094 0.000 0.942 245 D HN 0.407 nan 8.370 nan 0.000 0.467 246 M N 0.147 119.702 119.600 -0.074 0.000 2.539 246 M HA -0.052 4.428 4.480 0.000 0.000 0.261 246 M C 0.392 176.644 176.300 -0.080 0.000 1.069 246 M CA 0.496 55.767 55.300 -0.049 0.000 1.081 246 M CB -0.060 32.539 32.600 -0.003 0.000 1.412 246 M HN -0.084 nan 8.290 nan 0.000 0.482 247 L N 1.691 122.804 121.223 -0.183 0.000 2.371 247 L HA 0.260 4.600 4.340 0.000 0.000 0.272 247 L C -1.751 174.984 176.870 -0.225 0.000 1.124 247 L CA -2.039 52.688 54.840 -0.188 0.000 0.816 247 L CB -0.191 41.704 42.059 -0.274 0.000 1.129 247 L HN -0.067 nan 8.230 nan 0.000 0.448 248 P HA 0.100 nan 4.420 nan 0.000 0.272 248 P C -1.271 175.894 177.300 -0.225 0.000 1.230 248 P CA -0.374 62.614 63.100 -0.187 0.000 0.788 248 P CB 0.770 32.349 31.700 -0.201 0.000 0.949 249 K N 2.628 122.925 120.400 -0.171 0.000 2.507 249 K HA 0.357 4.677 4.320 0.000 0.000 0.253 249 K C 0.205 176.732 176.600 -0.121 0.000 0.969 249 K CA -0.431 55.767 56.287 -0.148 0.000 0.908 249 K CB 1.926 34.357 32.500 -0.115 0.000 1.127 249 K HN 0.634 nan 8.250 nan 0.000 0.437 250 K N 0.324 120.646 120.400 -0.131 0.000 2.578 250 K HA 0.435 4.755 4.320 0.000 0.000 0.287 250 K C -0.832 175.707 176.600 -0.102 0.000 1.010 250 K CA -1.113 55.109 56.287 -0.107 0.000 0.889 250 K CB 1.927 34.360 32.500 -0.111 0.000 1.514 250 K HN 0.255 nan 8.250 nan 0.000 0.424 251 R N 0.473 120.926 120.500 -0.079 0.000 2.441 251 R HA 0.438 4.778 4.340 0.000 0.000 0.284 251 R C 0.286 176.541 176.300 -0.076 0.000 1.070 251 R CA 1.279 57.337 56.100 -0.070 0.000 1.047 251 R CB 0.392 30.661 30.300 -0.051 0.000 1.016 251 R HN 0.938 nan 8.270 nan 0.000 0.477 252 G N 2.867 111.623 108.800 -0.073 0.000 2.542 252 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 252 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 252 G C -0.850 173.992 174.900 -0.097 0.000 1.286 252 G CA -0.402 44.656 45.100 -0.070 0.000 0.904 252 G HN 0.693 nan 8.290 nan 0.000 0.577 253 R N 0.110 120.558 120.500 -0.087 0.000 2.522 253 R HA 0.309 4.649 4.340 0.000 0.000 0.284 253 R C 1.632 177.804 176.300 -0.213 0.000 1.032 253 R CA 0.009 56.042 56.100 -0.112 0.000 1.049 253 R CB 0.241 30.512 30.300 -0.048 0.000 0.956 253 R HN 0.430 nan 8.270 nan 0.000 0.422 254 L N 2.773 123.752 121.223 -0.406 0.000 2.240 254 L HA 0.037 4.377 4.340 0.000 0.000 0.211 254 L C 0.107 176.478 176.870 -0.832 0.000 1.106 254 L CA 1.022 55.407 54.840 -0.759 0.000 0.793 254 L CB -0.032 41.258 42.059 -1.282 0.000 0.927 254 L HN 0.434 nan 8.230 nan 0.000 0.446 255 F N -1.915 118.001 119.950 -0.057 0.000 2.640 255 F HA 0.426 4.953 4.527 0.000 0.000 0.324 255 F C 0.093 175.880 175.800 -0.022 0.000 1.077 255 F CA -1.242 56.731 58.000 -0.045 0.000 0.965 255 F CB 0.656 39.613 39.000 -0.072 0.000 1.351 255 F HN -0.234 nan 8.300 nan 0.000 0.487 256 N N -0.079 118.754 118.700 0.221 0.000 2.459 256 N HA 0.205 4.945 4.740 0.000 0.000 0.288 256 N C -1.539 174.067 175.510 0.160 0.000 1.186 256 N CA -0.700 52.435 53.050 0.142 0.000 0.917 256 N CB 0.992 39.544 38.487 0.108 0.000 1.219 256 N HN 0.521 nan 8.380 nan 0.000 0.525 257 D N 0.664 121.155 120.400 0.151 0.000 2.533 257 D HA 0.136 4.776 4.640 0.000 0.000 0.236 257 D C 0.239 176.680 176.300 0.234 0.000 1.137 257 D CA 0.443 54.565 54.000 0.204 0.000 0.867 257 D CB 0.508 41.419 40.800 0.185 0.000 1.170 257 D HN 0.579 nan 8.370 nan 0.000 0.474 258 A N 2.772 125.805 122.820 0.355 0.000 2.635 258 A HA 0.008 4.328 4.320 0.000 0.000 0.279 258 A C 1.192 179.038 177.584 0.437 0.000 1.122 258 A CA -0.441 51.809 52.037 0.355 0.000 0.965 258 A CB -0.230 18.944 19.000 0.289 0.000 1.221 258 A HN 0.539 nan 8.150 nan 0.000 0.566 259 Y N 1.309 121.790 120.300 0.300 0.000 2.097 259 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 259 Y C 2.134 178.001 175.900 -0.055 0.000 1.152 259 Y CA 2.596 60.650 58.100 -0.077 0.000 1.136 259 Y CB -0.109 38.295 38.460 -0.093 0.000 0.975 259 Y HN 0.471 nan 8.280 nan 0.000 0.498 260 E N -0.605 119.596 120.200 0.001 0.000 2.118 260 E HA -0.190 4.160 4.350 0.000 0.000 0.195 260 E C 2.285 178.827 176.600 -0.096 0.000 0.992 260 E CA 1.773 58.126 56.400 -0.079 0.000 0.804 260 E CB -0.290 29.429 29.700 0.031 0.000 0.741 260 E HN 0.420 nan 8.360 nan 0.000 0.458 261 S N -0.282 115.418 115.700 0.001 0.000 2.382 261 S HA -0.116 4.354 4.470 0.000 0.000 0.228 261 S C 1.435 176.054 174.600 0.032 0.000 1.027 261 S CA 0.848 59.068 58.200 0.032 0.000 0.991 261 S CB -0.414 62.843 63.200 0.095 0.000 0.823 261 S HN 0.364 nan 8.310 nan 0.000 0.469 262 F N 2.688 122.497 119.950 -0.234 0.000 2.051 262 F HA -0.107 4.420 4.527 0.000 0.000 0.296 262 F C 2.096 177.681 175.800 -0.358 0.000 1.122 262 F CA 1.476 59.274 58.000 -0.336 0.000 1.201 262 F CB -1.006 37.542 39.000 -0.753 0.000 0.978 262 F HN 0.224 nan 8.300 nan 0.000 0.472 263 E N 0.051 119.924 120.200 -0.545 0.000 2.065 263 E HA -0.301 4.049 4.350 0.000 0.000 0.201 263 E C 2.056 178.456 176.600 -0.334 0.000 1.016 263 E CA 1.706 57.782 56.400 -0.541 0.000 0.818 263 E CB -0.519 28.907 29.700 -0.456 0.000 0.749 263 E HN 0.560 nan 8.360 nan 0.000 0.453 264 N N 0.290 118.863 118.700 -0.212 0.000 2.188 264 N HA -0.118 4.622 4.740 0.000 0.000 0.184 264 N C 1.906 177.349 175.510 -0.112 0.000 1.018 264 N CA 0.933 53.904 53.050 -0.131 0.000 0.858 264 N CB -0.084 38.358 38.487 -0.076 0.000 0.989 264 N HN 0.107 nan 8.380 nan 0.000 0.426 265 A N 1.092 123.853 122.820 -0.098 0.000 1.933 265 A HA -0.072 4.248 4.320 0.000 0.000 0.218 265 A C 2.515 180.036 177.584 -0.105 0.000 1.175 265 A CA 1.068 53.077 52.037 -0.048 0.000 0.628 265 A CB -0.647 18.384 19.000 0.051 0.000 0.814 265 A HN 0.078 nan 8.150 nan 0.000 0.444 266 V N 0.017 119.786 119.914 -0.242 0.000 2.307 266 V HA -0.245 3.875 4.120 0.000 0.000 0.245 266 V C 2.554 178.544 176.094 -0.174 0.000 1.045 266 V CA 1.850 63.986 62.300 -0.272 0.000 1.024 266 V CB -0.757 30.777 31.823 -0.481 0.000 0.651 266 V HN 0.572 nan 8.190 nan 0.000 0.449 267 L N -0.582 120.538 121.223 -0.170 0.000 1.990 267 L HA -0.251 4.089 4.340 0.000 0.000 0.213 267 L C 2.840 179.664 176.870 -0.077 0.000 1.072 267 L CA 1.936 56.706 54.840 -0.116 0.000 0.755 267 L CB -0.542 41.452 42.059 -0.109 0.000 0.889 267 L HN 0.239 nan 8.230 nan 0.000 0.432 268 R N -0.492 119.968 120.500 -0.066 0.000 2.105 268 R HA -0.159 4.181 4.340 0.000 0.000 0.239 268 R C 1.992 178.275 176.300 -0.029 0.000 1.135 268 R CA 1.371 57.448 56.100 -0.038 0.000 0.967 268 R CB -0.342 29.942 30.300 -0.026 0.000 0.861 268 R HN 0.366 nan 8.270 nan 0.000 0.442 269 A N 0.478 123.276 122.820 -0.037 0.000 2.259 269 A HA -0.024 4.296 4.320 0.000 0.000 0.208 269 A C 0.221 177.789 177.584 -0.028 0.000 1.201 269 A CA 0.264 52.288 52.037 -0.022 0.000 0.824 269 A CB -0.154 18.835 19.000 -0.018 0.000 0.838 269 A HN 0.423 nan 8.150 nan 0.000 0.485 270 E N -1.321 118.855 120.200 -0.040 0.000 2.722 270 E HA -0.199 4.151 4.350 0.000 0.000 0.265 270 E C -0.577 175.997 176.600 -0.043 0.000 1.081 270 E CA 0.483 56.861 56.400 -0.038 0.000 0.781 270 E CB -1.428 28.259 29.700 -0.021 0.000 1.372 270 E HN 0.732 nan 8.360 nan 0.000 0.423 271 I N 2.006 122.539 120.570 -0.061 0.000 2.379 271 I HA 0.032 4.202 4.170 0.000 0.000 0.290 271 I C 0.863 176.937 176.117 -0.073 0.000 1.063 271 I CA 0.029 61.290 61.300 -0.064 0.000 1.351 271 I CB 0.499 38.453 38.000 -0.077 0.000 1.410 271 I HN -0.034 nan 8.210 nan 0.000 0.505 272 E N 8.076 128.244 120.200 -0.053 0.000 2.227 272 E HA 0.604 4.954 4.350 0.000 0.000 0.282 272 E C -0.635 175.940 176.600 -0.041 0.000 1.015 272 E CA -0.397 55.975 56.400 -0.047 0.000 0.823 272 E CB 2.273 31.954 29.700 -0.033 0.000 1.081 272 E HN 0.468 nan 8.360 nan 0.000 0.396 273 L N 2.722 123.922 121.223 -0.039 0.000 2.466 273 L HA 0.406 4.746 4.340 0.000 0.000 0.258 273 L C -2.268 174.597 176.870 -0.007 0.000 0.973 273 L CA -2.054 52.775 54.840 -0.017 0.000 0.826 273 L CB 1.958 44.004 42.059 -0.021 0.000 1.372 273 L HN 0.276 nan 8.230 nan 0.000 0.409 274 P HA 0.203 nan 4.420 nan 0.000 0.271 274 P C -0.449 176.858 177.300 0.011 0.000 1.233 274 P CA -0.374 62.734 63.100 0.014 0.000 0.789 274 P CB 0.377 32.094 31.700 0.029 0.000 0.951 275 K N 0.681 121.085 120.400 0.006 0.000 2.412 275 K HA 0.439 4.759 4.320 0.000 0.000 0.281 275 K C 1.147 177.753 176.600 0.011 0.000 1.027 275 K CA 0.086 56.376 56.287 0.005 0.000 0.989 275 K CB -0.983 31.518 32.500 0.001 0.000 0.935 275 K HN 0.995 nan 8.250 nan 0.000 0.475 276 G N 0.906 109.717 108.800 0.017 0.000 2.148 276 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 276 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 276 G C 0.743 175.654 174.900 0.017 0.000 0.981 276 G CA 0.613 45.723 45.100 0.017 0.000 0.670 276 G HN 0.745 nan 8.290 nan 0.000 0.528 277 Q N -1.121 118.710 119.800 0.051 0.000 2.282 277 Q HA 0.326 4.666 4.340 0.000 0.000 0.206 277 Q C 2.397 178.486 176.000 0.148 0.000 0.878 277 Q CA 0.061 55.924 55.803 0.100 0.000 0.944 277 Q CB 0.243 29.069 28.738 0.147 0.000 1.100 277 Q HN 0.467 nan 8.270 nan 0.000 0.509 278 L N 1.432 122.728 121.223 0.123 0.000 2.042 278 L HA -0.178 4.163 4.340 0.000 0.000 0.210 278 L C 2.470 179.546 176.870 0.342 0.000 1.076 278 L CA 2.444 57.370 54.840 0.142 0.000 0.749 278 L CB -0.799 41.285 42.059 0.042 0.000 0.893 278 L HN 0.277 nan 8.230 nan 0.000 0.432 279 T N -4.811 109.954 114.554 0.353 0.000 3.007 279 T HA -0.170 4.180 4.350 0.000 0.000 0.270 279 T C 1.474 176.432 174.700 0.431 0.000 1.107 279 T CA 1.694 64.054 62.100 0.435 0.000 1.118 279 T CB -0.487 68.609 68.868 0.379 0.000 0.889 279 T HN 0.480 nan 8.240 nan 0.000 0.506 280 H N -0.844 118.268 119.070 0.071 0.000 2.885 280 H HA 0.452 5.008 4.556 0.000 0.000 0.260 280 H C 2.165 177.364 175.328 -0.215 0.000 0.985 280 H CA 0.040 55.994 56.048 -0.157 0.000 1.210 280 H CB -0.081 29.460 29.762 -0.369 0.000 1.466 280 H HN 0.195 nan 8.280 nan 0.000 0.493 281 V N 1.076 121.090 119.914 0.168 0.000 2.277 281 V HA -0.312 3.808 4.120 0.000 0.000 0.253 281 V C 1.890 178.111 176.094 0.211 0.000 1.067 281 V CA 2.038 64.478 62.300 0.233 0.000 1.047 281 V CB -0.536 31.418 31.823 0.218 0.000 0.649 281 V HN 0.428 nan 8.190 nan 0.000 0.447 282 L N -0.348 120.997 121.223 0.203 0.000 2.046 282 L HA -0.182 4.159 4.340 0.000 0.000 0.208 282 L C 2.832 179.756 176.870 0.091 0.000 1.077 282 L CA 2.305 57.238 54.840 0.155 0.000 0.747 282 L CB -0.698 41.444 42.059 0.138 0.000 0.896 282 L HN 0.381 nan 8.230 nan 0.000 0.432 283 R N -0.786 119.712 120.500 -0.003 0.000 2.070 283 R HA -0.181 4.159 4.340 0.000 0.000 0.233 283 R C 2.498 178.831 176.300 0.056 0.000 1.137 283 R CA 1.478 57.539 56.100 -0.064 0.000 0.945 283 R CB -0.218 29.934 30.300 -0.247 0.000 0.845 283 R HN 0.365 nan 8.270 nan 0.000 0.430 284 H N -0.025 119.154 119.070 0.181 0.000 2.352 284 H HA -0.078 4.478 4.556 0.000 0.000 0.299 284 H C 2.093 177.472 175.328 0.084 0.000 1.097 284 H CA 2.032 58.212 56.048 0.219 0.000 1.311 284 H CB -0.711 29.285 29.762 0.390 0.000 1.377 284 H HN 0.287 nan 8.280 nan 0.000 0.504 285 T N 1.490 116.221 114.554 0.296 0.000 2.720 285 T HA -0.179 4.171 4.350 0.000 0.000 0.268 285 T C 1.868 176.658 174.700 0.150 0.000 1.037 285 T CA 1.378 63.636 62.100 0.263 0.000 1.144 285 T CB -0.555 68.456 68.868 0.238 0.000 0.864 285 T HN 0.242 nan 8.240 nan 0.000 0.444 286 F N 2.353 122.286 119.950 -0.029 0.000 2.051 286 F HA 0.031 4.558 4.527 0.000 0.000 0.296 286 F C 2.501 178.226 175.800 -0.125 0.000 1.122 286 F CA 1.067 59.028 58.000 -0.064 0.000 1.201 286 F CB -0.946 37.991 39.000 -0.104 0.000 0.978 286 F HN 0.138 nan 8.300 nan 0.000 0.472 287 A N -0.244 122.309 122.820 -0.445 0.000 1.883 287 A HA -0.193 4.127 4.320 0.000 0.000 0.217 287 A C 2.355 179.548 177.584 -0.650 0.000 1.186 287 A CA 2.242 53.816 52.037 -0.772 0.000 0.624 287 A CB -1.382 16.771 19.000 -1.411 0.000 0.822 287 A HN 0.490 nan 8.150 nan 0.000 0.444 288 S N -0.952 114.321 115.700 -0.712 0.000 2.359 288 S HA -0.173 4.297 4.470 0.000 0.000 0.224 288 S C 1.891 175.922 174.600 -0.948 0.000 1.035 288 S CA 1.322 58.737 58.200 -1.309 0.000 1.018 288 S CB -0.592 61.549 63.200 -1.766 0.000 0.876 288 S HN 0.725 nan 8.310 nan 0.000 0.448 289 H N -0.826 117.918 119.070 -0.544 0.000 2.428 289 H HA 0.028 4.584 4.556 0.000 0.000 0.296 289 H C 2.010 177.181 175.328 -0.262 0.000 1.062 289 H CA 1.059 56.919 56.048 -0.315 0.000 1.350 289 H CB -0.316 29.342 29.762 -0.173 0.000 1.403 289 H HN 0.410 nan 8.280 nan 0.000 0.533 290 F N 1.586 121.283 119.950 -0.423 0.000 2.065 290 F HA -0.303 4.224 4.527 0.000 0.000 0.298 290 F C 2.424 178.077 175.800 -0.244 0.000 1.112 290 F CA 1.377 59.115 58.000 -0.437 0.000 1.212 290 F CB -0.127 38.432 39.000 -0.735 0.000 0.975 290 F HN -0.032 nan 8.300 nan 0.000 0.476 291 M N -0.116 119.501 119.600 0.029 0.000 2.086 291 M HA -0.248 4.232 4.480 0.000 0.000 0.261 291 M C 2.311 178.595 176.300 -0.026 0.000 1.067 291 M CA 1.827 57.155 55.300 0.047 0.000 1.116 291 M CB -1.354 31.328 32.600 0.137 0.000 1.348 291 M HN 0.311 nan 8.290 nan 0.000 0.407 292 M N -0.299 119.258 119.600 -0.072 0.000 2.279 292 M HA -0.181 4.299 4.480 0.000 0.000 0.264 292 M C 1.251 177.533 176.300 -0.031 0.000 1.062 292 M CA 1.065 56.347 55.300 -0.031 0.000 1.099 292 M CB -0.624 31.928 32.600 -0.079 0.000 1.394 292 M HN 0.227 nan 8.290 nan 0.000 0.426 293 N N 0.031 118.677 118.700 -0.089 0.000 2.521 293 N HA 0.035 4.775 4.740 0.000 0.000 0.188 293 N C 1.051 176.488 175.510 -0.120 0.000 1.146 293 N CA 1.043 54.036 53.050 -0.094 0.000 0.893 293 N CB 0.376 38.779 38.487 -0.139 0.000 0.975 293 N HN 0.557 nan 8.380 nan 0.000 0.451 294 G N -0.838 107.896 108.800 -0.110 0.000 2.144 294 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 294 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 294 G C 0.484 175.272 174.900 -0.186 0.000 0.988 294 G CA -0.149 44.909 45.100 -0.071 0.000 0.659 294 G HN 0.562 nan 8.290 nan 0.000 0.522 295 G N -0.258 108.284 108.800 -0.430 0.000 2.484 295 G HA2 0.337 4.297 3.960 0.000 0.000 0.235 295 G HA3 0.337 4.297 3.960 0.000 0.000 0.235 295 G C 0.188 175.035 174.900 -0.089 0.000 1.282 295 G CA 0.262 44.884 45.100 -0.797 0.000 0.857 295 G HN 0.438 nan 8.290 nan 0.000 0.571 296 N N 1.350 120.117 118.700 0.112 0.000 2.422 296 N HA 0.035 4.775 4.740 0.000 0.000 0.264 296 N C 1.470 177.177 175.510 0.329 0.000 1.063 296 N CA -0.679 52.494 53.050 0.205 0.000 0.959 296 N CB 1.166 39.736 38.487 0.138 0.000 1.087 296 N HN 0.338 nan 8.380 nan 0.000 0.483 297 I N 4.772 125.487 120.570 0.240 0.000 2.300 297 I HA -0.301 3.869 4.170 0.000 0.000 0.252 297 I C 1.587 177.792 176.117 0.146 0.000 1.119 297 I CA 1.544 62.964 61.300 0.200 0.000 1.384 297 I CB 0.176 38.273 38.000 0.161 0.000 1.062 297 I HN 0.629 nan 8.210 nan 0.000 0.426 298 L N -1.081 120.220 121.223 0.130 0.000 2.109 298 L HA -0.131 4.209 4.340 0.000 0.000 0.207 298 L C 2.415 179.334 176.870 0.082 0.000 1.086 298 L CA 1.025 55.923 54.840 0.096 0.000 0.760 298 L CB -0.916 41.191 42.059 0.080 0.000 0.910 298 L HN 0.059 nan 8.230 nan 0.000 0.437 299 V N -0.502 119.481 119.914 0.115 0.000 2.307 299 V HA -0.252 3.868 4.120 0.000 0.000 0.245 299 V C 2.405 178.490 176.094 -0.015 0.000 1.045 299 V CA 1.497 63.860 62.300 0.106 0.000 1.024 299 V CB -0.514 31.445 31.823 0.227 0.000 0.651 299 V HN 0.339 nan 8.190 nan 0.000 0.449 300 L N 0.693 121.833 121.223 -0.138 0.000 2.081 300 L HA -0.235 4.105 4.340 0.000 0.000 0.212 300 L C 2.440 179.180 176.870 -0.217 0.000 1.080 300 L CA 2.332 56.877 54.840 -0.491 0.000 0.754 300 L CB -0.815 40.907 42.059 -0.563 0.000 0.893 300 L HN 0.333 nan 8.230 nan 0.000 0.433 301 K N -0.454 119.914 120.400 -0.053 0.000 2.001 301 K HA -0.268 4.052 4.320 0.000 0.000 0.214 301 K C 2.088 178.664 176.600 -0.041 0.000 1.050 301 K CA 2.381 58.676 56.287 0.014 0.000 0.934 301 K CB -0.324 32.227 32.500 0.084 0.000 0.718 301 K HN 0.507 nan 8.250 nan 0.000 0.443 302 E N 1.300 121.489 120.200 -0.019 0.000 2.085 302 E HA -0.177 4.173 4.350 0.000 0.000 0.194 302 E C 1.933 178.508 176.600 -0.042 0.000 0.994 302 E CA 1.719 58.112 56.400 -0.012 0.000 0.801 302 E CB -0.795 28.912 29.700 0.011 0.000 0.743 302 E HN 0.522 nan 8.360 nan 0.000 0.453 303 I N -0.001 120.526 120.570 -0.072 0.000 2.179 303 I HA -0.209 3.961 4.170 0.000 0.000 0.242 303 I C 2.631 178.673 176.117 -0.124 0.000 1.088 303 I CA 1.349 62.606 61.300 -0.072 0.000 1.357 303 I CB -0.131 37.825 38.000 -0.073 0.000 1.051 303 I HN 0.230 nan 8.210 nan 0.000 0.409 304 L N 0.423 121.505 121.223 -0.236 0.000 2.478 304 L HA 0.124 4.464 4.340 0.000 0.000 0.223 304 L C 1.323 178.000 176.870 -0.323 0.000 1.140 304 L CA 0.528 55.150 54.840 -0.363 0.000 0.842 304 L CB -0.696 40.974 42.059 -0.648 0.000 0.953 304 L HN 0.510 nan 8.230 nan 0.000 0.452 305 G N 0.475 109.155 108.800 -0.199 0.000 2.289 305 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 305 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 305 G C -0.172 174.739 174.900 0.019 0.000 1.089 305 G CA -0.244 44.818 45.100 -0.064 0.000 0.939 305 G HN 0.553 nan 8.290 nan 0.000 0.499 306 H N 0.146 119.242 119.070 0.042 0.000 2.562 306 H HA 0.392 4.948 4.556 0.000 0.000 0.314 306 H C 1.771 177.127 175.328 0.046 0.000 1.079 306 H CA -0.185 55.897 56.048 0.056 0.000 1.349 306 H CB 1.246 31.054 29.762 0.077 0.000 1.432 306 H HN 0.322 nan 8.280 nan 0.000 0.479 307 S N 1.571 117.371 115.700 0.167 0.000 2.436 307 S HA -0.082 4.388 4.470 0.000 0.000 0.228 307 S C 1.100 175.749 174.600 0.081 0.000 1.014 307 S CA 0.585 58.844 58.200 0.098 0.000 0.950 307 S CB -0.026 63.218 63.200 0.072 0.000 0.784 307 S HN 0.715 nan 8.310 nan 0.000 0.504 308 T N -1.214 113.387 114.554 0.078 0.000 2.885 308 T HA 0.638 4.988 4.350 0.000 0.000 0.285 308 T C 0.605 175.344 174.700 0.065 0.000 1.019 308 T CA -0.881 61.251 62.100 0.052 0.000 1.010 308 T CB 1.442 70.324 68.868 0.023 0.000 1.022 308 T HN -0.047 nan 8.240 nan 0.000 0.466 309 I N 0.926 121.532 120.570 0.059 0.000 2.614 309 I HA 0.033 4.203 4.170 0.000 0.000 0.258 309 I C 1.980 178.127 176.117 0.050 0.000 1.189 309 I CA 1.308 62.650 61.300 0.071 0.000 1.462 309 I CB -0.630 37.407 38.000 0.062 0.000 1.092 309 I HN 0.791 nan 8.210 nan 0.000 0.442 310 E N 0.068 120.278 120.200 0.017 0.000 2.085 310 E HA -0.240 4.110 4.350 0.000 0.000 0.194 310 E C 2.189 178.758 176.600 -0.053 0.000 0.994 310 E CA 1.922 58.316 56.400 -0.011 0.000 0.801 310 E CB -0.340 29.349 29.700 -0.020 0.000 0.743 310 E HN 0.493 nan 8.360 nan 0.000 0.453 311 M N -0.209 119.327 119.600 -0.107 0.000 2.080 311 M HA -0.157 4.323 4.480 0.000 0.000 0.260 311 M C 2.062 178.224 176.300 -0.229 0.000 1.068 311 M CA 1.818 56.931 55.300 -0.312 0.000 1.109 311 M CB -0.580 31.645 32.600 -0.626 0.000 1.342 311 M HN 0.055 nan 8.290 nan 0.000 0.405 312 T N 0.500 115.093 114.554 0.066 0.000 2.962 312 T HA -0.019 4.331 4.350 0.000 0.000 0.270 312 T C 1.765 176.595 174.700 0.216 0.000 1.088 312 T CA 0.827 63.136 62.100 0.349 0.000 1.127 312 T CB -0.096 68.981 68.868 0.348 0.000 0.883 312 T HN 0.291 nan 8.240 nan 0.000 0.493 313 M N 1.172 120.822 119.600 0.083 0.000 2.267 313 M HA -0.012 4.468 4.480 0.000 0.000 0.263 313 M C 2.084 178.387 176.300 0.005 0.000 1.063 313 M CA 1.205 56.536 55.300 0.052 0.000 1.090 313 M CB -0.877 31.733 32.600 0.017 0.000 1.392 313 M HN 0.254 nan 8.290 nan 0.000 0.422 314 R N -0.822 119.605 120.500 -0.122 0.000 2.303 314 R HA -0.161 4.179 4.340 0.000 0.000 0.225 314 R C 0.720 176.798 176.300 -0.372 0.000 1.114 314 R CA 1.046 56.965 56.100 -0.301 0.000 1.007 314 R CB -0.163 29.832 30.300 -0.509 0.000 0.861 314 R HN 0.435 nan 8.270 nan 0.000 0.471 315 Y N -1.857 118.536 120.300 0.155 0.000 2.500 315 Y HA 0.347 4.897 4.550 0.000 0.000 0.246 315 Y C 1.801 177.741 175.900 0.067 0.000 1.146 315 Y CA -0.226 57.979 58.100 0.175 0.000 1.230 315 Y CB 0.180 38.732 38.460 0.153 0.000 1.214 315 Y HN -0.033 nan 8.280 nan 0.000 0.526 316 A N 0.858 123.763 122.820 0.141 0.000 1.948 316 A HA -0.257 4.063 4.320 0.000 0.000 0.220 316 A C 2.024 179.621 177.584 0.022 0.000 1.177 316 A CA 2.222 54.322 52.037 0.104 0.000 0.636 316 A CB -1.030 18.028 19.000 0.096 0.000 0.815 316 A HN 0.686 nan 8.150 nan 0.000 0.449 317 H N -2.513 116.479 119.070 -0.130 0.000 2.518 317 H HA -0.050 4.506 4.556 0.000 0.000 0.289 317 H C 1.452 176.619 175.328 -0.267 0.000 1.051 317 H CA 1.223 57.125 56.048 -0.243 0.000 1.280 317 H CB -0.679 28.863 29.762 -0.366 0.000 1.380 317 H HN 0.516 nan 8.280 nan 0.000 0.566 318 F N 2.006 121.741 119.950 -0.358 0.000 2.456 318 F HA 0.261 4.788 4.527 0.000 0.000 0.298 318 F C 1.918 177.654 175.800 -0.106 0.000 1.104 318 F CA 0.284 58.137 58.000 -0.245 0.000 1.435 318 F CB -0.302 38.495 39.000 -0.338 0.000 1.078 318 F HN 0.169 nan 8.300 nan 0.000 0.546 319 A N 2.710 125.584 122.820 0.089 0.000 2.561 319 A HA 0.038 4.359 4.320 0.000 0.000 0.251 319 A C -1.103 176.496 177.584 0.026 0.000 1.062 319 A CA -0.885 51.197 52.037 0.075 0.000 0.761 319 A CB -0.533 18.516 19.000 0.082 0.000 0.986 319 A HN 0.119 nan 8.150 nan 0.000 0.510 320 P HA -0.067 nan 4.420 nan 0.000 0.240 320 P C 0.731 177.868 177.300 -0.272 0.000 1.186 320 P CA 1.009 64.030 63.100 -0.131 0.000 0.755 320 P CB -0.141 31.477 31.700 -0.136 0.000 0.870 321 S N -0.206 115.430 115.700 -0.106 0.000 4.158 321 S HA -0.291 4.179 4.470 0.000 0.000 0.578 321 S C 0.600 175.196 174.600 -0.007 0.000 1.866 321 S CA 1.506 59.663 58.200 -0.071 0.000 4.250 321 S CB -1.959 61.184 63.200 -0.095 0.000 0.204 321 S HN 0.563 nan 8.310 nan 0.000 0.455 322 H N 0.700 119.759 119.070 -0.019 0.000 2.941 322 H HA -0.129 4.427 4.556 0.000 0.000 0.279 322 H C 0.969 176.254 175.328 -0.071 0.000 1.247 322 H CA 0.629 56.648 56.048 -0.048 0.000 1.129 322 H CB -2.044 27.683 29.762 -0.059 0.000 1.313 322 H HN 0.579 nan 8.280 nan 0.000 0.384 323 L N -1.472 119.771 121.223 0.033 0.000 2.450 323 L HA -0.135 4.205 4.340 0.000 0.000 0.225 323 L C 1.255 178.111 176.870 -0.023 0.000 1.145 323 L CA 1.749 56.591 54.840 0.004 0.000 0.801 323 L CB -0.185 41.873 42.059 -0.001 0.000 0.924 323 L HN 0.187 nan 8.230 nan 0.000 0.447 324 E N 0.596 120.782 120.200 -0.023 0.000 2.359 324 E HA 0.007 4.358 4.350 0.000 0.000 0.187 324 E C 1.719 178.249 176.600 -0.118 0.000 1.081 324 E CA 0.573 56.944 56.400 -0.048 0.000 0.929 324 E CB -0.118 29.568 29.700 -0.024 0.000 1.086 324 E HN 0.695 nan 8.360 nan 0.000 0.462 325 S N -0.558 115.030 115.700 -0.187 0.000 2.503 325 S HA 0.186 4.657 4.470 0.000 0.000 0.217 325 S C 2.068 176.401 174.600 -0.446 0.000 0.999 325 S CA 0.151 58.081 58.200 -0.450 0.000 0.914 325 S CB 0.168 62.997 63.200 -0.618 0.000 0.782 325 S HN 0.296 nan 8.310 nan 0.000 0.520 326 A N 1.948 124.654 122.820 -0.190 0.000 1.978 326 A HA 0.016 4.336 4.320 0.000 0.000 0.220 326 A C 2.245 179.795 177.584 -0.056 0.000 1.170 326 A CA 1.733 53.728 52.037 -0.070 0.000 0.636 326 A CB -1.103 17.886 19.000 -0.019 0.000 0.810 326 A HN 0.448 nan 8.150 nan 0.000 0.448 327 V N -0.226 119.637 119.914 -0.085 0.000 2.490 327 V HA -0.233 3.887 4.120 0.000 0.000 0.250 327 V C 2.280 178.345 176.094 -0.049 0.000 1.061 327 V CA 2.282 64.551 62.300 -0.052 0.000 1.064 327 V CB -0.591 31.200 31.823 -0.053 0.000 0.670 327 V HN 0.560 nan 8.190 nan 0.000 0.461 328 K N -1.107 119.211 120.400 -0.137 0.000 2.262 328 K HA 0.105 4.425 4.320 0.000 0.000 0.200 328 K C 1.492 178.223 176.600 0.219 0.000 1.049 328 K CA 0.775 57.016 56.287 -0.076 0.000 0.979 328 K CB 0.073 32.409 32.500 -0.274 0.000 0.773 328 K HN 0.378 nan 8.250 nan 0.000 0.474 329 F N 1.293 121.241 119.950 -0.004 0.000 2.678 329 F HA 0.120 4.647 4.527 0.000 0.000 0.305 329 F C 0.254 176.056 175.800 0.002 0.000 1.090 329 F CA -1.466 56.533 58.000 -0.001 0.000 1.272 329 F CB -1.103 37.898 39.000 0.001 0.000 1.060 329 F HN 0.008 nan 8.300 nan 0.000 0.576 330 N N 2.838 121.641 118.700 0.171 0.000 2.518 330 N HA 0.076 4.816 4.740 0.000 0.000 0.266 330 N C -1.929 173.627 175.510 0.076 0.000 1.196 330 N CA -1.108 52.002 53.050 0.101 0.000 0.947 330 N CB 0.411 38.935 38.487 0.061 0.000 1.098 330 N HN -0.151 nan 8.380 nan 0.000 0.450 331 P HA -0.126 nan 4.420 nan 0.000 0.236 331 P C 0.609 177.928 177.300 0.030 0.000 1.172 331 P CA 0.767 63.890 63.100 0.037 0.000 0.759 331 P CB 0.274 31.991 31.700 0.029 0.000 0.843 332 L N -1.071 120.171 121.223 0.032 0.000 2.286 332 L HA 0.029 4.369 4.340 0.000 0.000 0.203 332 L C 2.326 179.210 176.870 0.025 0.000 1.068 332 L CA 0.851 55.705 54.840 0.024 0.000 0.811 332 L CB -0.154 41.918 42.059 0.021 0.000 0.989 332 L HN -0.081 nan 8.230 nan 0.000 0.467 333 S N -0.280 115.439 115.700 0.031 0.000 2.377 333 S HA -0.073 4.398 4.470 0.000 0.000 0.223 333 S C 0.627 175.248 174.600 0.035 0.000 1.030 333 S CA 0.769 58.987 58.200 0.030 0.000 0.970 333 S CB -0.119 63.101 63.200 0.032 0.000 0.830 333 S HN 0.392 nan 8.310 nan 0.000 0.473 334 N N 1.050 119.778 118.700 0.047 0.000 2.621 334 N HA 0.342 5.082 4.740 0.000 0.000 0.271 334 N C -3.452 172.081 175.510 0.039 0.000 1.181 334 N CA -1.388 51.688 53.050 0.044 0.000 0.805 334 N CB 1.346 39.871 38.487 0.063 0.000 1.351 334 N HN -0.117 nan 8.380 nan 0.000 0.539 335 P HA 0.239 nan 4.420 nan 0.000 0.281 335 P C -0.008 177.293 177.300 0.002 0.000 1.252 335 P CA -0.325 62.784 63.100 0.015 0.000 0.778 335 P CB 1.471 33.178 31.700 0.011 0.000 0.895 336 A N 3.106 125.921 122.820 -0.008 0.000 1.841 336 A HA -0.069 4.251 4.320 0.000 0.000 0.214 336 A C 0.925 178.497 177.584 -0.020 0.000 1.195 336 A CA 1.677 53.697 52.037 -0.027 0.000 0.611 336 A CB -1.097 17.875 19.000 -0.046 0.000 0.835 336 A HN 0.567 nan 8.150 nan 0.000 0.443 337 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 337 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 337 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481