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 1kxg_1_E DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.092 176.094 -0.003 0.000 1.182 142 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N -0.306 114.248 114.554 0.001 0.000 2.858 143 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 143 T C -0.895 173.809 174.700 0.007 0.000 1.052 143 T CA -0.850 61.251 62.100 0.002 0.000 1.009 143 T CB 2.233 71.105 68.868 0.006 0.000 1.241 143 T HN 0.606 nan 8.240 nan 0.000 0.542 144 Q N 1.280 121.089 119.800 0.015 0.000 2.400 144 Q HA 0.331 4.671 4.340 -0.000 0.000 0.255 144 Q C -1.095 174.940 176.000 0.058 0.000 1.008 144 Q CA -0.808 55.010 55.803 0.026 0.000 0.841 144 Q CB 0.945 29.699 28.738 0.026 0.000 1.220 144 Q HN 0.533 nan 8.270 nan 0.000 0.474 145 D N 1.893 122.332 120.400 0.065 0.000 2.399 145 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 145 D C -0.081 176.308 176.300 0.148 0.000 1.133 145 D CA 0.104 54.165 54.000 0.101 0.000 0.890 145 D CB 0.674 41.537 40.800 0.104 0.000 1.201 145 D HN 0.588 nan 8.370 nan 0.000 0.432 146 C N 0.495 119.897 119.300 0.170 0.000 3.321 146 C HA 0.860 5.320 4.460 -0.000 0.000 0.329 146 C C -1.174 173.900 174.990 0.139 0.000 1.394 146 C CA -1.073 58.063 59.018 0.197 0.000 1.291 146 C CB 0.523 28.430 27.740 0.279 0.000 1.606 146 C HN 0.669 nan 8.230 nan 0.000 0.463 147 L N 0.838 122.063 121.223 0.002 0.000 2.526 147 L HA 0.657 4.996 4.340 -0.000 0.000 0.263 147 L C -1.313 175.300 176.870 -0.429 0.000 0.943 147 L CA 0.024 54.740 54.840 -0.206 0.000 0.859 147 L CB 1.941 43.885 42.059 -0.192 0.000 1.313 147 L HN 1.022 nan 8.230 nan 0.000 0.406 148 Q N 4.257 123.623 119.800 -0.723 0.000 2.323 148 Q HA 0.646 4.986 4.340 -0.000 0.000 0.271 148 Q C -1.968 173.726 176.000 -0.511 0.000 1.048 148 Q CA -0.659 54.746 55.803 -0.664 0.000 0.792 148 Q CB 2.162 30.397 28.738 -0.838 0.000 1.280 148 Q HN 0.683 nan 8.270 nan 0.000 0.441 149 L N 5.238 126.200 121.223 -0.435 0.000 2.334 149 L HA 0.668 5.008 4.340 -0.000 0.000 0.276 149 L C -0.214 176.604 176.870 -0.086 0.000 1.014 149 L CA -1.015 53.641 54.840 -0.307 0.000 0.815 149 L CB 1.548 43.253 42.059 -0.591 0.000 1.268 149 L HN 0.639 nan 8.230 nan 0.000 0.428 150 I N -0.521 120.171 120.570 0.203 0.000 2.785 150 I HA 0.788 4.958 4.170 -0.000 0.000 0.302 150 I C 0.099 176.562 176.117 0.576 0.000 1.069 150 I CA -0.999 60.539 61.300 0.397 0.000 1.045 150 I CB 2.006 40.148 38.000 0.236 0.000 1.236 150 I HN 0.610 nan 8.210 nan 0.000 0.429 151 A N 2.683 125.811 122.820 0.514 0.000 2.531 151 A HA 0.059 4.379 4.320 -0.000 0.000 0.236 151 A C -0.142 177.507 177.584 0.108 0.000 1.062 151 A CA 0.194 52.337 52.037 0.177 0.000 0.760 151 A CB -0.036 18.978 19.000 0.022 0.000 0.995 151 A HN 0.803 nan 8.150 nan 0.000 0.501 152 D N 1.859 122.268 120.400 0.015 0.000 2.411 152 D HA 0.225 4.865 4.640 -0.000 0.000 0.225 152 D C 1.489 177.781 176.300 -0.013 0.000 1.156 152 D CA 0.548 54.559 54.000 0.019 0.000 0.874 152 D CB 0.665 41.468 40.800 0.005 0.000 1.034 152 D HN 0.491 nan 8.370 nan 0.000 0.502 153 S N 2.838 118.542 115.700 0.008 0.000 2.442 153 S HA -0.204 4.266 4.470 -0.000 0.000 0.236 153 S C 0.870 175.464 174.600 -0.009 0.000 1.007 153 S CA 0.717 58.915 58.200 -0.002 0.000 0.965 153 S CB -0.283 62.926 63.200 0.014 0.000 0.773 153 S HN 0.667 nan 8.310 nan 0.000 0.504 154 E N 0.613 120.811 120.200 -0.004 0.000 2.830 154 E HA 0.369 4.719 4.350 -0.000 0.000 0.225 154 E C -0.876 175.716 176.600 -0.013 0.000 1.109 154 E CA -0.530 55.866 56.400 -0.006 0.000 1.392 154 E CB 0.177 29.878 29.700 0.002 0.000 1.349 154 E HN 0.162 nan 8.360 nan 0.000 0.433 155 T N 1.406 115.945 114.554 -0.026 0.000 3.105 155 T HA 0.319 4.669 4.350 -0.000 0.000 0.321 155 T C -2.718 171.953 174.700 -0.048 0.000 1.135 155 T CA -1.271 60.809 62.100 -0.033 0.000 1.053 155 T CB 2.003 70.850 68.868 -0.034 0.000 1.133 155 T HN 0.020 nan 8.240 nan 0.000 0.463 156 P HA 0.225 nan 4.420 nan 0.000 0.270 156 P C 0.179 177.444 177.300 -0.058 0.000 1.223 156 P CA -0.377 62.697 63.100 -0.043 0.000 0.785 156 P CB 0.218 31.901 31.700 -0.028 0.000 0.923 157 T N -0.630 113.886 114.554 -0.063 0.000 2.898 157 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 157 T C 0.394 175.079 174.700 -0.024 0.000 1.049 157 T CA -0.532 61.526 62.100 -0.072 0.000 1.095 157 T CB 0.032 68.854 68.868 -0.076 0.000 0.976 157 T HN 0.142 nan 8.240 nan 0.000 0.539 158 I N 2.387 122.964 120.570 0.011 0.000 2.342 158 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 158 I C 0.378 176.584 176.117 0.148 0.000 1.010 158 I CA -0.733 60.603 61.300 0.060 0.000 1.308 158 I CB 1.037 39.063 38.000 0.044 0.000 1.400 158 I HN 0.470 nan 8.210 nan 0.000 0.488 159 Q N 7.181 127.043 119.800 0.104 0.000 2.368 159 Q HA 0.406 4.746 4.340 -0.000 0.000 0.256 159 Q C -0.706 175.383 176.000 0.147 0.000 0.980 159 Q CA -0.310 55.568 55.803 0.124 0.000 0.887 159 Q CB 1.965 30.737 28.738 0.057 0.000 1.221 159 Q HN 0.515 nan 8.270 nan 0.000 0.458 160 K N -0.050 120.508 120.400 0.263 0.000 2.553 160 K HA 0.436 4.756 4.320 -0.000 0.000 0.250 160 K C 0.052 176.849 176.600 0.328 0.000 0.953 160 K CA -0.185 56.236 56.287 0.223 0.000 0.800 160 K CB 1.240 33.806 32.500 0.111 0.000 1.243 160 K HN 0.636 nan 8.250 nan 0.000 0.435 161 G N 2.721 111.646 108.800 0.208 0.000 2.323 161 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 161 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 161 G C 0.231 175.259 174.900 0.213 0.000 1.040 161 G CA 0.836 46.073 45.100 0.228 0.000 0.942 161 G HN 0.972 nan 8.290 nan 0.000 0.506 162 S N -3.381 112.362 115.700 0.070 0.000 3.228 162 S HA -0.224 4.246 4.470 -0.000 0.000 0.282 162 S C 0.444 174.882 174.600 -0.270 0.000 1.286 162 S CA 1.809 59.940 58.200 -0.115 0.000 1.066 162 S CB -1.406 61.665 63.200 -0.215 0.000 1.277 162 S HN 1.119 nan 8.310 nan 0.000 0.661 163 Y N 0.381 120.668 120.300 -0.021 0.000 2.549 163 Y HA 0.601 5.151 4.550 -0.000 0.000 0.339 163 Y C 0.726 176.510 175.900 -0.193 0.000 1.053 163 Y CA -0.765 57.226 58.100 -0.182 0.000 1.105 163 Y CB 1.392 39.621 38.460 -0.386 0.000 1.258 163 Y HN -0.043 nan 8.280 nan 0.000 0.478 164 T N 3.044 117.505 114.554 -0.156 0.000 2.770 164 T HA 0.488 4.837 4.350 -0.000 0.000 0.283 164 T C -1.240 173.263 174.700 -0.328 0.000 0.988 164 T CA -0.502 61.520 62.100 -0.129 0.000 0.957 164 T CB -0.166 68.646 68.868 -0.092 0.000 0.930 164 T HN 0.229 nan 8.240 nan 0.000 0.443 165 F N 2.155 122.065 119.950 -0.066 0.000 2.444 165 F HA 0.450 4.977 4.527 -0.000 0.000 0.342 165 F C 0.361 175.995 175.800 -0.277 0.000 1.121 165 F CA -1.088 56.826 58.000 -0.143 0.000 0.997 165 F CB 1.196 40.131 39.000 -0.108 0.000 1.130 165 F HN 0.193 nan 8.300 nan 0.000 0.454 166 V N 5.759 125.480 119.914 -0.321 0.000 2.585 166 V HA 0.120 4.240 4.120 -0.000 0.000 0.296 166 V C -1.872 173.716 176.094 -0.843 0.000 1.035 166 V CA -1.282 60.611 62.300 -0.679 0.000 1.084 166 V CB 0.372 31.494 31.823 -1.169 0.000 0.953 166 V HN 0.475 nan 8.190 nan 0.000 0.483 167 P HA 0.188 nan 4.420 nan 0.000 0.287 167 P C -1.079 176.000 177.300 -0.368 0.000 1.281 167 P CA -0.409 62.476 63.100 -0.358 0.000 0.781 167 P CB 0.531 32.124 31.700 -0.177 0.000 0.903 168 W N 3.411 124.726 121.300 0.025 0.000 2.516 168 W HA 0.574 5.234 4.660 0.000 0.000 0.343 168 W C -0.048 176.480 176.519 0.015 0.000 1.094 168 W CA -0.902 56.461 57.345 0.030 0.000 1.250 168 W CB 1.324 30.814 29.460 0.050 0.000 1.308 168 W HN 0.084 nan 8.180 nan 0.000 0.588 169 L N 2.889 124.308 121.223 0.328 0.000 2.362 169 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 169 L C -0.656 176.284 176.870 0.117 0.000 1.002 169 L CA -1.420 53.522 54.840 0.169 0.000 0.818 169 L CB 1.629 43.767 42.059 0.131 0.000 1.298 169 L HN 0.217 nan 8.230 nan 0.000 0.420 170 L N 1.583 122.838 121.223 0.054 0.000 2.369 170 L HA 0.129 4.469 4.340 -0.000 0.000 0.279 170 L C 1.106 177.971 176.870 -0.008 0.000 1.108 170 L CA 0.828 55.661 54.840 -0.013 0.000 0.852 170 L CB 1.328 43.379 42.059 -0.013 0.000 1.169 170 L HN 0.725 nan 8.230 nan 0.000 0.452 171 S N 5.065 120.716 115.700 -0.082 0.000 2.348 171 S HA 0.186 4.656 4.470 -0.000 0.000 0.219 171 S C 0.078 174.728 174.600 0.083 0.000 1.033 171 S CA 0.887 59.071 58.200 -0.027 0.000 0.974 171 S CB -0.050 63.074 63.200 -0.127 0.000 0.868 171 S HN 0.650 nan 8.310 nan 0.000 0.459 172 F N -0.580 119.373 119.950 0.005 0.000 2.744 172 F HA 0.692 5.219 4.527 -0.000 0.000 0.311 172 F C -1.212 174.585 175.800 -0.005 0.000 1.144 172 F CA -1.390 56.612 58.000 0.003 0.000 0.938 172 F CB 1.032 40.036 39.000 0.007 0.000 1.292 172 F HN -0.064 nan 8.300 nan 0.000 0.444 173 K N 2.398 122.967 120.400 0.281 0.000 2.482 173 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 173 K C -1.797 174.926 176.600 0.205 0.000 0.936 173 K CA -0.810 55.579 56.287 0.169 0.000 0.791 173 K CB 2.387 34.920 32.500 0.055 0.000 1.213 173 K HN 1.015 nan 8.250 nan 0.000 0.428 174 R N 2.945 123.561 120.500 0.192 0.000 2.513 174 R HA 0.498 4.837 4.340 -0.000 0.000 0.301 174 R C -0.391 175.966 176.300 0.095 0.000 0.968 174 R CA 0.449 56.628 56.100 0.131 0.000 0.872 174 R CB 1.463 31.845 30.300 0.136 0.000 1.177 174 R HN 0.935 nan 8.270 nan 0.000 0.444 175 G N 1.620 110.459 108.800 0.066 0.000 2.681 175 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 175 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 175 G C 0.062 174.993 174.900 0.051 0.000 1.353 175 G CA 0.028 45.161 45.100 0.055 0.000 0.872 175 G HN 0.829 nan 8.290 nan 0.000 0.557 176 S N -1.661 114.069 115.700 0.050 0.000 2.733 176 S HA 0.596 5.066 4.470 -0.000 0.000 0.247 176 S C 2.008 176.639 174.600 0.052 0.000 1.043 176 S CA 1.091 59.316 58.200 0.042 0.000 1.066 176 S CB 0.861 64.080 63.200 0.032 0.000 1.045 176 S HN 2.158 nan 8.310 nan 0.000 0.586 177 A N 1.484 124.354 122.820 0.084 0.000 2.015 177 A HA 0.436 4.756 4.320 -0.000 0.000 0.219 177 A C 0.700 178.350 177.584 0.110 0.000 1.163 177 A CA 0.665 52.781 52.037 0.132 0.000 0.646 177 A CB -0.290 18.836 19.000 0.210 0.000 0.806 177 A HN 0.576 nan 8.150 nan 0.000 0.448 178 L N -0.550 120.712 121.223 0.065 0.000 2.386 178 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 178 L C -0.649 176.194 176.870 -0.045 0.000 0.993 178 L CA -0.489 54.338 54.840 -0.021 0.000 0.819 178 L CB 2.236 44.278 42.059 -0.028 0.000 1.294 178 L HN 0.205 nan 8.230 nan 0.000 0.414 179 E N 1.059 121.210 120.200 -0.083 0.000 2.393 179 E HA 0.336 4.686 4.350 -0.000 0.000 0.273 179 E C -1.525 175.013 176.600 -0.103 0.000 0.918 179 E CA -0.855 55.501 56.400 -0.073 0.000 0.773 179 E CB 3.140 32.810 29.700 -0.051 0.000 1.275 179 E HN 0.498 nan 8.360 nan 0.000 0.451 180 E N 2.130 122.280 120.200 -0.084 0.000 2.175 180 E HA 0.295 4.645 4.350 -0.000 0.000 0.278 180 E C -1.239 175.332 176.600 -0.050 0.000 0.969 180 E CA -0.508 55.843 56.400 -0.082 0.000 0.796 180 E CB 1.098 30.758 29.700 -0.068 0.000 1.104 180 E HN 0.297 nan 8.360 nan 0.000 0.395 181 K N 4.210 124.583 120.400 -0.044 0.000 2.581 181 K HA 0.108 4.428 4.320 -0.000 0.000 0.249 181 K C -1.107 175.477 176.600 -0.027 0.000 0.966 181 K CA -0.363 55.903 56.287 -0.035 0.000 0.811 181 K CB 0.961 33.432 32.500 -0.048 0.000 1.223 181 K HN 0.693 nan 8.250 nan 0.000 0.438 182 E N 3.330 123.518 120.200 -0.020 0.000 2.228 182 E HA -0.377 3.973 4.350 -0.000 0.000 0.213 182 E C -0.474 176.119 176.600 -0.011 0.000 1.282 182 E CA 0.852 57.236 56.400 -0.027 0.000 0.707 182 E CB -1.340 28.329 29.700 -0.053 0.000 1.150 182 E HN 0.966 nan 8.360 nan 0.000 0.362 183 N N -0.527 118.202 118.700 0.048 0.000 2.782 183 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 183 N C -0.709 174.924 175.510 0.204 0.000 1.101 183 N CA 1.631 54.776 53.050 0.159 0.000 0.764 183 N CB -0.134 38.410 38.487 0.096 0.000 1.122 183 N HN 0.351 nan 8.380 nan 0.000 0.561 184 K N 0.114 120.565 120.400 0.084 0.000 2.466 184 K HA 0.564 4.884 4.320 -0.000 0.000 0.260 184 K C -0.430 176.143 176.600 -0.046 0.000 1.011 184 K CA -0.711 55.610 56.287 0.056 0.000 0.871 184 K CB 1.603 34.102 32.500 -0.002 0.000 1.404 184 K HN 0.014 nan 8.250 nan 0.000 0.450 185 I N 2.648 123.153 120.570 -0.108 0.000 2.321 185 I HA 0.178 4.347 4.170 -0.000 0.000 0.291 185 I C -0.784 175.218 176.117 -0.192 0.000 0.998 185 I CA -0.863 60.301 61.300 -0.227 0.000 1.227 185 I CB 0.965 38.718 38.000 -0.412 0.000 1.368 185 I HN 0.245 nan 8.210 nan 0.000 0.466 186 L N 8.635 129.758 121.223 -0.168 0.000 2.275 186 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 186 L C -0.430 176.334 176.870 -0.178 0.000 1.046 186 L CA -0.250 54.499 54.840 -0.151 0.000 0.805 186 L CB 1.521 43.518 42.059 -0.104 0.000 1.193 186 L HN 0.272 nan 8.230 nan 0.000 0.426 187 V N 6.760 126.549 119.914 -0.208 0.000 2.432 187 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 187 V C 0.858 176.890 176.094 -0.104 0.000 1.046 187 V CA -0.440 61.723 62.300 -0.229 0.000 0.945 187 V CB 0.760 32.386 31.823 -0.329 0.000 0.992 187 V HN 0.765 nan 8.190 nan 0.000 0.471 188 K N 2.950 123.326 120.400 -0.039 0.000 2.354 188 K HA 0.305 4.625 4.320 -0.000 0.000 0.194 188 K C 0.222 176.846 176.600 0.040 0.000 1.038 188 K CA 0.269 56.554 56.287 -0.002 0.000 1.052 188 K CB 0.827 33.330 32.500 0.006 0.000 0.861 188 K HN 0.685 nan 8.250 nan 0.000 0.535 189 E N 0.681 120.940 120.200 0.098 0.000 2.278 189 E HA 0.200 4.550 4.350 -0.000 0.000 0.272 189 E C -1.186 175.540 176.600 0.209 0.000 0.890 189 E CA -0.324 56.156 56.400 0.133 0.000 0.770 189 E CB 1.927 31.709 29.700 0.137 0.000 1.212 189 E HN -0.175 nan 8.360 nan 0.000 0.415 190 T N 1.661 116.296 114.554 0.134 0.000 2.928 190 T HA 0.488 4.838 4.350 -0.000 0.000 0.305 190 T C 0.299 175.085 174.700 0.143 0.000 1.035 190 T CA 0.439 62.622 62.100 0.138 0.000 1.145 190 T CB 0.796 69.707 68.868 0.073 0.000 0.963 190 T HN 0.727 nan 8.240 nan 0.000 0.545 191 G N 1.501 110.398 108.800 0.162 0.000 2.333 191 G HA2 0.335 4.295 3.960 -0.000 0.000 0.288 191 G HA3 0.335 4.295 3.960 -0.000 0.000 0.288 191 G C -2.166 172.679 174.900 -0.093 0.000 1.286 191 G CA -0.990 44.107 45.100 -0.006 0.000 0.865 191 G HN 0.517 nan 8.290 nan 0.000 0.506 192 Y N -0.347 119.848 120.300 -0.176 0.000 2.320 192 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 192 Y C -0.196 175.523 175.900 -0.302 0.000 1.055 192 Y CA -0.029 58.034 58.100 -0.062 0.000 1.143 192 Y CB 1.555 40.000 38.460 -0.026 0.000 1.193 192 Y HN 0.368 nan 8.280 nan 0.000 0.477 193 F N 2.924 123.010 119.950 0.226 0.000 2.576 193 F HA 0.362 4.889 4.527 -0.000 0.000 0.313 193 F C -0.875 175.086 175.800 0.268 0.000 1.078 193 F CA -1.333 56.788 58.000 0.202 0.000 0.921 193 F CB 1.324 40.383 39.000 0.099 0.000 1.232 193 F HN 0.269 nan 8.300 nan 0.000 0.459 194 F N 4.484 124.626 119.950 0.319 0.000 2.405 194 F HA 0.736 5.263 4.527 -0.000 0.000 0.355 194 F C -0.914 175.092 175.800 0.342 0.000 1.121 194 F CA -1.005 57.166 58.000 0.285 0.000 1.112 194 F CB 0.350 39.489 39.000 0.232 0.000 1.126 194 F HN 0.268 nan 8.300 nan 0.000 0.481 195 I N 7.769 128.198 120.570 -0.235 0.000 2.509 195 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 195 I C -1.282 174.765 176.117 -0.117 0.000 1.020 195 I CA -1.022 60.213 61.300 -0.108 0.000 1.088 195 I CB 1.795 39.881 38.000 0.143 0.000 1.267 195 I HN 0.621 nan 8.210 nan 0.000 0.430 196 Y N 2.928 123.174 120.300 -0.089 0.000 2.562 196 Y HA 0.956 5.506 4.550 -0.000 0.000 0.345 196 Y C -0.485 175.483 175.900 0.113 0.000 1.045 196 Y CA -1.271 56.787 58.100 -0.069 0.000 1.028 196 Y CB 1.873 40.275 38.460 -0.096 0.000 1.297 196 Y HN 0.616 nan 8.280 nan 0.000 0.463 197 G N 1.358 110.183 108.800 0.042 0.000 2.755 197 G HA2 0.501 4.460 3.960 -0.000 0.000 0.297 197 G HA3 0.501 4.460 3.960 -0.000 0.000 0.297 197 G C -2.573 172.183 174.900 -0.241 0.000 1.441 197 G CA -0.945 44.123 45.100 -0.053 0.000 0.964 197 G HN 0.871 nan 8.290 nan 0.000 0.540 198 Q N 0.404 119.903 119.800 -0.502 0.000 2.345 198 Q HA 0.722 5.062 4.340 -0.000 0.000 0.275 198 Q C -1.810 173.897 176.000 -0.489 0.000 1.063 198 Q CA -0.723 54.821 55.803 -0.432 0.000 0.819 198 Q CB 3.019 31.438 28.738 -0.531 0.000 1.356 198 Q HN 0.515 nan 8.270 nan 0.000 0.418 199 V N 3.112 122.817 119.914 -0.348 0.000 2.841 199 V HA 0.452 4.572 4.120 -0.000 0.000 0.310 199 V C -1.249 174.610 176.094 -0.392 0.000 1.090 199 V CA -0.892 61.131 62.300 -0.461 0.000 0.930 199 V CB 1.884 33.260 31.823 -0.745 0.000 1.014 199 V HN 0.763 nan 8.190 nan 0.000 0.425 200 L N 4.759 125.758 121.223 -0.374 0.000 2.262 200 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 200 L C -1.077 175.588 176.870 -0.342 0.000 1.035 200 L CA 0.057 54.767 54.840 -0.216 0.000 0.820 200 L CB 0.447 42.458 42.059 -0.080 0.000 1.204 200 L HN 0.547 nan 8.230 nan 0.000 0.424 201 Y N 2.461 122.767 120.300 0.009 0.000 2.310 201 Y HA 0.450 4.999 4.550 -0.000 0.000 0.326 201 Y C 1.380 177.280 175.900 0.001 0.000 1.151 201 Y CA 0.132 58.230 58.100 -0.003 0.000 1.195 201 Y CB 1.647 40.105 38.460 -0.003 0.000 1.210 201 Y HN 0.684 nan 8.280 nan 0.000 0.483 202 T N -3.025 111.607 114.554 0.129 0.000 3.170 202 T HA 0.132 4.482 4.350 -0.000 0.000 0.288 202 T C -0.411 174.328 174.700 0.066 0.000 0.992 202 T CA -0.569 61.577 62.100 0.076 0.000 0.909 202 T CB -0.380 68.508 68.868 0.033 0.000 1.133 202 T HN 0.639 nan 8.240 nan 0.000 0.530 203 D N 1.274 121.721 120.400 0.080 0.000 2.326 203 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 203 D C -0.180 176.147 176.300 0.046 0.000 1.023 203 D CA -0.730 53.300 54.000 0.050 0.000 0.966 203 D CB 2.176 43.000 40.800 0.040 0.000 1.156 203 D HN 0.519 nan 8.370 nan 0.000 0.494 204 K N -1.909 118.514 120.400 0.038 0.000 2.393 204 K HA 0.399 4.719 4.320 -0.000 0.000 0.241 204 K C 0.563 177.196 176.600 0.055 0.000 1.055 204 K CA -0.166 56.146 56.287 0.042 0.000 0.951 204 K CB 0.723 33.245 32.500 0.035 0.000 1.285 204 K HN 0.580 nan 8.250 nan 0.000 0.500 205 T N -4.047 110.545 114.554 0.063 0.000 8.916 205 T HA -0.347 4.003 4.350 -0.000 0.000 0.358 205 T C -0.270 174.535 174.700 0.175 0.000 1.831 205 T CA 1.858 64.006 62.100 0.080 0.000 2.710 205 T CB -2.257 66.640 68.868 0.048 0.000 2.731 205 T HN 0.796 nan 8.240 nan 0.000 1.221 206 Y N 0.020 120.302 120.300 -0.029 0.000 2.604 206 Y HA 0.461 5.010 4.550 -0.000 0.000 0.331 206 Y C 0.120 175.980 175.900 -0.067 0.000 1.158 206 Y CA -1.221 56.853 58.100 -0.043 0.000 1.056 206 Y CB 1.112 39.547 38.460 -0.042 0.000 1.330 206 Y HN 0.546 nan 8.280 nan 0.000 0.457 207 A N 5.329 127.707 122.820 -0.736 0.000 2.616 207 A HA 0.130 4.450 4.320 -0.000 0.000 0.242 207 A C -0.637 176.626 177.584 -0.534 0.000 0.987 207 A CA 0.729 52.348 52.037 -0.696 0.000 0.800 207 A CB -0.204 18.218 19.000 -0.963 0.000 0.883 207 A HN 0.533 nan 8.150 nan 0.000 0.496 208 M N 1.408 120.710 119.600 -0.497 0.000 2.572 208 M HA 0.755 5.235 4.480 -0.000 0.000 0.299 208 M C 0.300 176.089 176.300 -0.851 0.000 1.205 208 M CA 0.027 54.921 55.300 -0.676 0.000 0.876 208 M CB 1.882 33.984 32.600 -0.829 0.000 1.728 208 M HN 1.237 nan 8.290 nan 0.000 0.458 209 G N 0.857 109.176 108.800 -0.801 0.000 2.451 209 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 209 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 209 G C -1.853 173.020 174.900 -0.045 0.000 1.427 209 G CA -0.693 44.141 45.100 -0.444 0.000 0.792 209 G HN 0.959 nan 8.290 nan 0.000 0.498 210 H N -1.417 117.664 119.070 0.020 0.000 2.894 210 H HA 0.791 5.347 4.556 -0.000 0.000 0.368 210 H C -1.448 173.836 175.328 -0.074 0.000 1.181 210 H CA -1.070 54.977 56.048 -0.002 0.000 1.146 210 H CB 1.831 31.609 29.762 0.026 0.000 1.839 210 H HN 0.485 nan 8.280 nan 0.000 0.557 211 L N 1.851 123.057 121.223 -0.029 0.000 2.365 211 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 211 L C -0.126 176.620 176.870 -0.207 0.000 1.000 211 L CA -0.846 53.913 54.840 -0.136 0.000 0.819 211 L CB 2.323 44.312 42.059 -0.116 0.000 1.284 211 L HN 0.458 nan 8.230 nan 0.000 0.418 212 I N 3.022 123.377 120.570 -0.359 0.000 2.306 212 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 212 I C -0.294 175.584 176.117 -0.399 0.000 1.036 212 I CA -0.290 60.712 61.300 -0.497 0.000 1.221 212 I CB 1.331 38.783 38.000 -0.914 0.000 1.385 212 I HN 0.672 nan 8.210 nan 0.000 0.472 213 Q N 5.844 125.496 119.800 -0.246 0.000 2.257 213 Q HA 0.537 4.877 4.340 -0.000 0.000 0.262 213 Q C -0.376 175.550 176.000 -0.123 0.000 0.997 213 Q CA -0.869 54.834 55.803 -0.167 0.000 0.873 213 Q CB 2.822 31.480 28.738 -0.133 0.000 1.312 213 Q HN 0.468 nan 8.270 nan 0.000 0.450 214 R N 1.737 122.174 120.500 -0.105 0.000 2.393 214 R HA 0.275 4.615 4.340 -0.000 0.000 0.315 214 R C -1.200 175.050 176.300 -0.082 0.000 0.952 214 R CA -0.780 55.265 56.100 -0.091 0.000 0.842 214 R CB 0.865 31.118 30.300 -0.078 0.000 1.163 214 R HN 0.268 nan 8.270 nan 0.000 0.450 215 K N 4.096 124.444 120.400 -0.088 0.000 2.266 215 K HA 0.181 4.501 4.320 -0.000 0.000 0.274 215 K C -0.894 175.648 176.600 -0.096 0.000 1.090 215 K CA -0.282 55.953 56.287 -0.086 0.000 0.925 215 K CB 0.556 33.003 32.500 -0.088 0.000 1.225 215 K HN 0.382 nan 8.250 nan 0.000 0.458 216 K N 2.367 122.715 120.400 -0.087 0.000 2.350 216 K HA 0.037 4.357 4.320 -0.000 0.000 0.279 216 K C 0.731 177.255 176.600 -0.126 0.000 1.027 216 K CA -0.238 55.990 56.287 -0.097 0.000 0.969 216 K CB 1.340 33.802 32.500 -0.063 0.000 0.954 216 K HN 0.316 nan 8.250 nan 0.000 0.474 217 V N 3.483 123.282 119.914 -0.192 0.000 3.235 217 V HA -0.045 4.075 4.120 -0.000 0.000 0.259 217 V C -0.232 175.752 176.094 -0.184 0.000 1.133 217 V CA 0.950 63.111 62.300 -0.233 0.000 1.128 217 V CB -0.354 31.263 31.823 -0.343 0.000 0.757 217 V HN 0.663 nan 8.190 nan 0.000 0.469 218 H N -1.231 117.767 119.070 -0.119 0.000 2.547 218 H HA 0.665 5.220 4.556 -0.000 0.000 0.342 218 H C -1.110 173.988 175.328 -0.383 0.000 1.048 218 H CA -0.868 55.032 56.048 -0.246 0.000 1.204 218 H CB 1.991 31.735 29.762 -0.031 0.000 1.493 218 H HN 0.079 nan 8.280 nan 0.000 0.511 219 V N 4.533 124.109 119.914 -0.563 0.000 2.638 219 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 219 V C -0.935 174.700 176.094 -0.765 0.000 1.052 219 V CA -0.774 61.254 62.300 -0.454 0.000 0.885 219 V CB 1.210 32.899 31.823 -0.223 0.000 0.999 219 V HN 0.562 nan 8.190 nan 0.000 0.424 220 F N 1.395 121.359 119.950 0.024 0.000 2.603 220 F HA 0.838 5.364 4.527 -0.000 0.000 0.317 220 F C 1.115 176.921 175.800 0.010 0.000 1.066 220 F CA 0.280 58.287 58.000 0.012 0.000 0.941 220 F CB 1.968 40.971 39.000 0.005 0.000 1.291 220 F HN 0.855 nan 8.300 nan 0.000 0.472 221 G N 1.345 110.267 108.800 0.204 0.000 2.651 221 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.315 221 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.315 221 G C 0.312 175.253 174.900 0.068 0.000 1.258 221 G CA 0.651 45.819 45.100 0.113 0.000 1.002 221 G HN 0.701 nan 8.290 nan 0.000 0.551 222 D N 2.010 122.443 120.400 0.056 0.000 2.363 222 D HA 0.150 4.789 4.640 -0.000 0.000 0.214 222 D C 0.864 177.184 176.300 0.033 0.000 1.093 222 D CA 0.222 54.243 54.000 0.036 0.000 0.837 222 D CB 0.336 41.155 40.800 0.030 0.000 0.948 222 D HN 0.603 nan 8.370 nan 0.000 0.507 223 E N 0.920 121.147 120.200 0.044 0.000 2.408 223 E HA 0.225 4.575 4.350 -0.000 0.000 0.259 223 E C 0.337 176.945 176.600 0.013 0.000 1.110 223 E CA -0.060 56.362 56.400 0.036 0.000 0.929 223 E CB 1.441 31.176 29.700 0.059 0.000 0.971 223 E HN 0.072 nan 8.360 nan 0.000 0.438 224 L N 0.750 121.977 121.223 0.007 0.000 2.416 224 L HA 0.125 4.465 4.340 -0.000 0.000 0.262 224 L C 1.568 178.424 176.870 -0.023 0.000 1.093 224 L CA -0.246 54.590 54.840 -0.008 0.000 0.801 224 L CB 1.124 43.181 42.059 -0.004 0.000 1.191 224 L HN 0.543 nan 8.230 nan 0.000 0.459 225 S N 0.905 116.585 115.700 -0.035 0.000 2.377 225 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 225 S C 0.384 174.954 174.600 -0.050 0.000 1.030 225 S CA 0.406 58.576 58.200 -0.050 0.000 0.970 225 S CB 0.087 63.254 63.200 -0.054 0.000 0.830 225 S HN 0.380 nan 8.310 nan 0.000 0.473 226 L N 3.515 124.712 121.223 -0.044 0.000 2.280 226 L HA 0.656 4.996 4.340 -0.000 0.000 0.287 226 L C -0.738 176.105 176.870 -0.045 0.000 1.023 226 L CA -0.564 54.244 54.840 -0.053 0.000 0.819 226 L CB 1.507 43.530 42.059 -0.060 0.000 1.212 226 L HN 0.214 nan 8.230 nan 0.000 0.420 227 V N 1.008 120.892 119.914 -0.050 0.000 3.040 227 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 227 V C -0.120 175.937 176.094 -0.061 0.000 1.115 227 V CA -0.489 61.786 62.300 -0.040 0.000 0.998 227 V CB 1.901 33.712 31.823 -0.020 0.000 1.042 227 V HN 0.669 nan 8.190 nan 0.000 0.433 228 T N 3.900 118.423 114.554 -0.052 0.000 2.749 228 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 228 T C 1.016 175.682 174.700 -0.057 0.000 0.936 228 T CA -0.129 61.923 62.100 -0.079 0.000 1.060 228 T CB 1.089 69.922 68.868 -0.057 0.000 0.904 228 T HN 0.640 nan 8.240 nan 0.000 0.500 229 L N 2.544 123.696 121.223 -0.117 0.000 2.145 229 L HA 0.316 4.656 4.340 -0.000 0.000 0.201 229 L C 0.238 177.183 176.870 0.125 0.000 1.075 229 L CA 0.740 55.570 54.840 -0.016 0.000 0.773 229 L CB 0.047 42.065 42.059 -0.069 0.000 0.936 229 L HN 0.679 nan 8.230 nan 0.000 0.451 230 F N -1.151 118.784 119.950 -0.026 0.000 2.713 230 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 230 F C -0.713 175.042 175.800 -0.076 0.000 1.141 230 F CA -1.568 56.409 58.000 -0.038 0.000 0.939 230 F CB 1.083 40.068 39.000 -0.025 0.000 1.325 230 F HN -0.131 nan 8.300 nan 0.000 0.453 231 R N 0.561 121.152 120.500 0.151 0.000 2.781 231 R HA 0.866 5.206 4.340 -0.000 0.000 0.269 231 R C -2.162 174.086 176.300 -0.087 0.000 1.025 231 R CA -0.795 55.276 56.100 -0.049 0.000 0.914 231 R CB 1.589 31.836 30.300 -0.088 0.000 1.236 231 R HN 1.011 nan 8.270 nan 0.000 0.465 232 c N 1.498 119.918 118.600 -0.301 0.000 2.634 232 c HA 0.836 5.406 4.570 -0.000 0.000 0.313 232 c C -0.758 173.188 174.090 -0.241 0.000 1.198 232 c CA -0.527 55.646 56.329 -0.260 0.000 1.605 232 c CB 1.053 43.327 42.510 -0.393 0.000 2.196 232 c HN 0.833 nan 8.230 nan 0.000 0.486 233 I N 4.077 124.559 120.570 -0.147 0.000 2.752 233 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 233 I C -1.649 174.389 176.117 -0.131 0.000 1.219 233 I CA -0.098 61.093 61.300 -0.182 0.000 1.030 233 I CB 1.942 39.834 38.000 -0.180 0.000 1.259 233 I HN 0.585 nan 8.210 nan 0.000 0.423 234 Q N 5.383 125.074 119.800 -0.181 0.000 2.305 234 Q HA 0.426 4.766 4.340 -0.000 0.000 0.271 234 Q C -1.351 174.570 176.000 -0.132 0.000 1.046 234 Q CA -0.843 54.898 55.803 -0.104 0.000 0.798 234 Q CB 2.537 31.256 28.738 -0.031 0.000 1.286 234 Q HN 0.576 nan 8.270 nan 0.000 0.435 235 N N 2.129 120.794 118.700 -0.059 0.000 2.508 235 N HA 0.312 5.052 4.740 -0.000 0.000 0.264 235 N C -0.313 175.200 175.510 0.006 0.000 1.216 235 N CA 0.233 53.274 53.050 -0.014 0.000 0.943 235 N CB 0.695 39.220 38.487 0.063 0.000 1.113 235 N HN 0.395 nan 8.380 nan 0.000 0.447 236 M N 2.136 121.755 119.600 0.031 0.000 2.456 236 M HA 0.459 4.938 4.480 -0.000 0.000 0.324 236 M C -2.200 174.135 176.300 0.059 0.000 1.124 236 M CA -2.128 53.196 55.300 0.039 0.000 0.959 236 M CB 1.485 34.100 32.600 0.025 0.000 1.692 236 M HN 0.255 nan 8.290 nan 0.000 0.444 237 P HA 0.225 nan 4.420 nan 0.000 0.278 237 P C 0.034 177.357 177.300 0.038 0.000 1.266 237 P CA -0.136 62.990 63.100 0.042 0.000 0.807 237 P CB 1.221 32.943 31.700 0.036 0.000 1.094 238 E N -0.534 119.684 120.200 0.030 0.000 2.274 238 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 238 E C 0.738 177.351 176.600 0.022 0.000 0.996 238 E CA 1.193 57.608 56.400 0.024 0.000 0.840 238 E CB -0.287 29.423 29.700 0.016 0.000 0.772 238 E HN 0.621 nan 8.360 nan 0.000 0.491 239 T N -2.809 111.759 114.554 0.023 0.000 2.900 239 T HA 0.506 4.855 4.350 -0.000 0.000 0.295 239 T C 0.283 174.998 174.700 0.025 0.000 1.044 239 T CA -0.844 61.269 62.100 0.022 0.000 0.995 239 T CB 1.767 70.645 68.868 0.017 0.000 1.072 239 T HN 0.057 nan 8.240 nan 0.000 0.473 240 L N -0.283 120.955 121.223 0.024 0.000 3.795 240 L HA -0.101 4.239 4.340 -0.000 0.000 0.489 240 L C -2.207 174.683 176.870 0.033 0.000 1.259 240 L CA -0.540 54.315 54.840 0.026 0.000 0.765 240 L CB -1.689 40.385 42.059 0.024 0.000 1.519 240 L HN 0.580 nan 8.230 nan 0.000 0.842 241 P HA 0.103 nan 4.420 nan 0.000 0.264 241 P C -0.103 177.230 177.300 0.056 0.000 1.193 241 P CA 0.468 63.597 63.100 0.050 0.000 0.763 241 P CB 0.451 32.183 31.700 0.053 0.000 0.810 242 N N 2.336 121.075 118.700 0.064 0.000 2.946 242 N HA 0.113 4.853 4.740 -0.000 0.000 0.213 242 N C -1.449 174.108 175.510 0.079 0.000 1.440 242 N CA -0.352 52.738 53.050 0.066 0.000 0.745 242 N CB 0.032 38.548 38.487 0.050 0.000 1.471 242 N HN 0.284 nan 8.380 nan 0.000 0.569 243 N N 1.108 119.875 118.700 0.112 0.000 2.354 243 N HA 0.251 4.991 4.740 -0.000 0.000 0.287 243 N C -0.630 174.985 175.510 0.175 0.000 1.016 243 N CA -0.279 52.849 53.050 0.129 0.000 0.871 243 N CB 1.969 40.530 38.487 0.124 0.000 1.299 243 N HN 0.356 nan 8.380 nan 0.000 0.482 244 S N 0.265 116.051 115.700 0.144 0.000 2.616 244 S HA 0.522 4.992 4.470 -0.000 0.000 0.277 244 S C -0.105 174.623 174.600 0.213 0.000 1.234 244 S CA -0.599 57.689 58.200 0.146 0.000 1.028 244 S CB 1.355 64.624 63.200 0.114 0.000 0.988 244 S HN 0.552 nan 8.310 nan 0.000 0.522 245 c N 3.250 122.014 118.600 0.274 0.000 2.381 245 c HA 0.676 5.246 4.570 -0.000 0.000 0.328 245 c C -1.276 173.043 174.090 0.381 0.000 1.190 245 c CA -0.582 55.946 56.329 0.332 0.000 1.369 245 c CB -0.217 42.558 42.510 0.442 0.000 2.029 245 c HN 0.927 nan 8.230 nan 0.000 0.448 246 Y N 3.822 124.231 120.300 0.181 0.000 2.429 246 Y HA 0.759 5.308 4.550 -0.000 0.000 0.342 246 Y C -0.133 175.869 175.900 0.170 0.000 1.004 246 Y CA -0.040 58.169 58.100 0.181 0.000 1.075 246 Y CB 1.745 40.294 38.460 0.148 0.000 1.214 246 Y HN 0.632 nan 8.280 nan 0.000 0.455 247 S N 3.387 118.923 115.700 -0.273 0.000 2.537 247 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 247 S C -1.812 172.562 174.600 -0.376 0.000 1.142 247 S CA -0.000 58.125 58.200 -0.125 0.000 0.870 247 S CB 1.006 64.255 63.200 0.083 0.000 1.112 247 S HN 1.276 nan 8.310 nan 0.000 0.466 248 A N 1.660 124.202 122.820 -0.465 0.000 2.606 248 A HA 0.996 5.316 4.320 -0.000 0.000 0.293 248 A C -0.134 176.875 177.584 -0.958 0.000 1.082 248 A CA -0.152 51.486 52.037 -0.665 0.000 0.685 248 A CB 1.221 20.110 19.000 -0.186 0.000 1.284 248 A HN 1.635 nan 8.150 nan 0.000 0.408 249 G N -0.581 107.650 108.800 -0.948 0.000 2.550 249 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 249 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 249 G C -1.682 173.200 174.900 -0.031 0.000 1.402 249 G CA -0.550 44.273 45.100 -0.460 0.000 0.784 249 G HN 0.778 nan 8.290 nan 0.000 0.482 250 I N 0.573 121.232 120.570 0.148 0.000 2.441 250 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 250 I C 0.237 176.519 176.117 0.275 0.000 0.994 250 I CA -0.788 60.678 61.300 0.276 0.000 1.144 250 I CB 1.999 40.178 38.000 0.299 0.000 1.314 250 I HN 0.751 nan 8.210 nan 0.000 0.445 251 A N 5.510 128.511 122.820 0.302 0.000 2.515 251 A HA 0.554 4.874 4.320 -0.000 0.000 0.298 251 A C -1.065 176.618 177.584 0.165 0.000 1.059 251 A CA -0.766 51.405 52.037 0.224 0.000 0.698 251 A CB 1.792 20.900 19.000 0.179 0.000 1.289 251 A HN 0.688 nan 8.150 nan 0.000 0.404 252 K N 2.124 122.506 120.400 -0.029 0.000 2.248 252 K HA 0.641 4.961 4.320 -0.000 0.000 0.281 252 K C -1.259 175.302 176.600 -0.065 0.000 1.054 252 K CA -0.183 55.925 56.287 -0.298 0.000 0.903 252 K CB 0.294 32.437 32.500 -0.595 0.000 1.077 252 K HN 0.637 nan 8.250 nan 0.000 0.474 253 L N 3.208 124.461 121.223 0.050 0.000 2.333 253 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 253 L C -0.194 176.686 176.870 0.016 0.000 1.010 253 L CA -0.999 53.840 54.840 -0.002 0.000 0.818 253 L CB 2.048 44.024 42.059 -0.139 0.000 1.306 253 L HN 0.645 nan 8.230 nan 0.000 0.430 254 E N 0.564 120.736 120.200 -0.047 0.000 2.212 254 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 254 E C -0.983 175.571 176.600 -0.077 0.000 0.956 254 E CA -0.835 55.541 56.400 -0.041 0.000 0.825 254 E CB 2.214 31.873 29.700 -0.069 0.000 1.167 254 E HN 0.459 nan 8.360 nan 0.000 0.400 255 E N 0.396 120.573 120.200 -0.037 0.000 2.558 255 E HA -0.024 4.326 4.350 -0.000 0.000 0.255 255 E C 0.571 177.111 176.600 -0.101 0.000 0.968 255 E CA 1.151 57.525 56.400 -0.045 0.000 0.939 255 E CB 0.032 29.729 29.700 -0.006 0.000 0.921 255 E HN 0.781 nan 8.360 nan 0.000 0.477 256 G N 4.195 112.931 108.800 -0.107 0.000 2.284 256 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.216 256 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.216 256 G C -0.057 174.756 174.900 -0.146 0.000 1.009 256 G CA 0.019 45.045 45.100 -0.124 0.000 0.625 256 G HN 0.636 nan 8.290 nan 0.000 0.501 257 D N 1.738 122.039 120.400 -0.166 0.000 2.368 257 D HA 0.520 5.160 4.640 -0.000 0.000 0.240 257 D C 0.638 176.841 176.300 -0.161 0.000 1.169 257 D CA 0.584 54.486 54.000 -0.164 0.000 0.906 257 D CB 0.665 41.363 40.800 -0.169 0.000 1.187 257 D HN 0.592 nan 8.370 nan 0.000 0.435 258 E N 0.185 120.300 120.200 -0.142 0.000 2.343 258 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 258 E C -0.711 175.821 176.600 -0.113 0.000 0.895 258 E CA -0.769 55.553 56.400 -0.130 0.000 0.767 258 E CB 2.044 31.682 29.700 -0.102 0.000 1.248 258 E HN 0.192 nan 8.360 nan 0.000 0.440 259 L N 1.995 123.163 121.223 -0.091 0.000 2.362 259 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 259 L C -0.526 176.423 176.870 0.131 0.000 1.002 259 L CA -0.690 54.144 54.840 -0.009 0.000 0.818 259 L CB 1.732 43.771 42.059 -0.033 0.000 1.298 259 L HN 0.547 nan 8.230 nan 0.000 0.420 260 Q N 2.782 122.652 119.800 0.117 0.000 2.416 260 Q HA 0.659 4.999 4.340 -0.000 0.000 0.281 260 Q C -1.637 174.278 176.000 -0.142 0.000 1.067 260 Q CA -0.928 54.945 55.803 0.116 0.000 0.809 260 Q CB 3.100 31.900 28.738 0.104 0.000 1.418 260 Q HN 0.594 nan 8.270 nan 0.000 0.411 261 L N 1.607 122.673 121.223 -0.263 0.000 2.298 261 L HA 0.883 5.223 4.340 -0.000 0.000 0.284 261 L C -1.373 175.406 176.870 -0.152 0.000 1.013 261 L CA -0.465 54.129 54.840 -0.411 0.000 0.824 261 L CB 1.306 42.916 42.059 -0.749 0.000 1.221 261 L HN 0.909 nan 8.230 nan 0.000 0.418 262 A N 6.099 128.781 122.820 -0.229 0.000 2.365 262 A HA 0.747 5.067 4.320 -0.000 0.000 0.318 262 A C -0.880 176.572 177.584 -0.220 0.000 1.091 262 A CA -0.592 51.169 52.037 -0.459 0.000 0.763 262 A CB 1.194 19.810 19.000 -0.640 0.000 1.248 262 A HN 0.702 nan 8.150 nan 0.000 0.442 263 I N 3.443 123.876 120.570 -0.229 0.000 2.354 263 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 263 I C -1.890 174.235 176.117 0.013 0.000 1.007 263 I CA -2.025 59.256 61.300 -0.032 0.000 1.167 263 I CB 2.238 40.238 38.000 0.000 0.000 1.320 263 I HN 0.453 nan 8.210 nan 0.000 0.458 264 P HA 0.052 nan 4.420 nan 0.000 0.237 264 P C -0.366 176.783 177.300 -0.252 0.000 1.701 264 P CA 0.252 63.258 63.100 -0.156 0.000 0.955 264 P CB -0.112 31.553 31.700 -0.057 0.000 1.937 265 R N 0.582 120.952 120.500 -0.216 0.000 2.579 265 R HA 0.209 4.549 4.340 -0.000 0.000 0.260 265 R C -0.909 175.316 176.300 -0.126 0.000 1.103 265 R CA -0.570 55.432 56.100 -0.165 0.000 0.942 265 R CB 1.736 31.970 30.300 -0.109 0.000 1.251 265 R HN 0.027 nan 8.270 nan 0.000 0.450 266 E N 2.692 122.827 120.200 -0.109 0.000 2.360 266 E HA 0.074 4.424 4.350 -0.000 0.000 0.269 266 E C -0.430 176.144 176.600 -0.044 0.000 1.022 266 E CA -0.233 56.127 56.400 -0.068 0.000 0.887 266 E CB 0.453 30.117 29.700 -0.059 0.000 0.990 266 E HN 0.522 nan 8.360 nan 0.000 0.426 267 N N 0.625 119.307 118.700 -0.029 0.000 2.705 267 N HA -0.216 4.523 4.740 -0.000 0.000 0.255 267 N C -0.849 174.649 175.510 -0.020 0.000 1.008 267 N CA 0.834 53.871 53.050 -0.022 0.000 0.742 267 N CB -1.176 37.301 38.487 -0.017 0.000 0.906 267 N HN 0.561 nan 8.380 nan 0.000 0.541 268 A N 0.650 123.457 122.820 -0.021 0.000 2.477 268 A HA 0.165 4.485 4.320 -0.000 0.000 0.246 268 A C 0.796 178.384 177.584 0.007 0.000 1.078 268 A CA 0.040 52.080 52.037 0.004 0.000 0.770 268 A CB 0.473 19.489 19.000 0.026 0.000 1.011 268 A HN 0.195 nan 8.150 nan 0.000 0.494 269 Q N 1.574 121.393 119.800 0.032 0.000 2.349 269 Q HA 0.513 4.853 4.340 -0.000 0.000 0.254 269 Q C -0.200 175.812 176.000 0.020 0.000 0.980 269 Q CA 0.230 56.044 55.803 0.018 0.000 0.924 269 Q CB 0.747 29.500 28.738 0.025 0.000 1.209 269 Q HN 0.734 nan 8.270 nan 0.000 0.445 270 I N -2.162 118.379 120.570 -0.048 0.000 3.191 270 I HA 0.627 4.797 4.170 -0.000 0.000 0.313 270 I C -0.506 175.545 176.117 -0.110 0.000 1.193 270 I CA -1.133 60.092 61.300 -0.125 0.000 0.968 270 I CB 2.299 40.148 38.000 -0.252 0.000 1.262 270 I HN 0.229 nan 8.210 nan 0.000 0.456 271 S N 1.937 117.561 115.700 -0.126 0.000 2.525 271 S HA 0.566 5.036 4.470 -0.000 0.000 0.278 271 S C 0.037 174.583 174.600 -0.089 0.000 1.234 271 S CA -0.709 57.445 58.200 -0.078 0.000 1.058 271 S CB 0.699 63.871 63.200 -0.046 0.000 0.983 271 S HN 0.616 nan 8.310 nan 0.000 0.495 272 L N 3.561 124.747 121.223 -0.061 0.000 2.912 272 L HA 0.339 4.679 4.340 -0.000 0.000 0.240 272 L C 0.408 177.280 176.870 0.003 0.000 1.262 272 L CA -0.197 54.608 54.840 -0.058 0.000 1.058 272 L CB -0.026 41.989 42.059 -0.072 0.000 1.383 272 L HN 0.607 nan 8.230 nan 0.000 0.512 273 D N 0.682 121.097 120.400 0.025 0.000 2.343 273 D HA 0.068 4.708 4.640 -0.000 0.000 0.255 273 D C 1.224 177.598 176.300 0.124 0.000 1.187 273 D CA 0.186 54.224 54.000 0.064 0.000 0.875 273 D CB 2.231 43.068 40.800 0.060 0.000 1.136 273 D HN 0.267 nan 8.370 nan 0.000 0.469 274 G N 3.416 112.297 108.800 0.136 0.000 2.485 274 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 274 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 274 G C 0.974 176.019 174.900 0.242 0.000 1.115 274 G CA 0.962 46.177 45.100 0.192 0.000 0.751 274 G HN 0.590 nan 8.290 nan 0.000 0.567 275 D N -0.946 119.573 120.400 0.197 0.000 2.339 275 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 275 D C 1.543 178.053 176.300 0.350 0.000 1.050 275 D CA 0.127 54.251 54.000 0.207 0.000 0.856 275 D CB 0.396 41.268 40.800 0.120 0.000 0.922 275 D HN 0.190 nan 8.370 nan 0.000 0.518 276 V N -0.844 119.274 119.914 0.341 0.000 3.562 276 V HA 0.227 4.347 4.120 -0.000 0.000 0.270 276 V C -0.245 175.939 176.094 0.151 0.000 1.418 276 V CA 0.664 63.133 62.300 0.281 0.000 1.033 276 V CB 0.824 32.729 31.823 0.137 0.000 0.820 276 V HN 0.150 nan 8.190 nan 0.000 0.441 277 T N 3.168 117.843 114.554 0.202 0.000 2.892 277 T HA 0.646 4.996 4.350 -0.000 0.000 0.311 277 T C -0.963 173.959 174.700 0.371 0.000 1.033 277 T CA -0.180 61.962 62.100 0.069 0.000 0.991 277 T CB 0.628 69.492 68.868 -0.007 0.000 0.981 277 T HN 0.364 nan 8.240 nan 0.000 0.457 278 F N 1.323 121.451 119.950 0.296 0.000 2.711 278 F HA 0.913 5.440 4.527 -0.000 0.000 0.313 278 F C -2.023 173.784 175.800 0.010 0.000 1.141 278 F CA -1.986 56.140 58.000 0.209 0.000 0.941 278 F CB 1.370 40.480 39.000 0.182 0.000 1.349 278 F HN 0.368 nan 8.300 nan 0.000 0.464 279 F N 0.573 120.328 119.950 -0.325 0.000 2.622 279 F HA 0.813 5.340 4.527 -0.000 0.000 0.318 279 F C -0.793 174.599 175.800 -0.680 0.000 1.135 279 F CA -0.897 56.726 58.000 -0.628 0.000 1.015 279 F CB 1.788 40.117 39.000 -1.118 0.000 1.275 279 F HN 1.048 nan 8.300 nan 0.000 0.457 280 G N 2.206 110.291 108.800 -1.192 0.000 2.649 280 G HA2 0.890 4.850 3.960 -0.000 0.000 0.290 280 G HA3 0.890 4.850 3.960 -0.000 0.000 0.290 280 G C -2.382 171.852 174.900 -1.110 0.000 1.426 280 G CA -0.364 44.000 45.100 -1.225 0.000 0.794 280 G HN 1.302 nan 8.290 nan 0.000 0.483 281 A N -0.763 121.758 122.820 -0.498 0.000 2.549 281 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 281 A C -1.866 175.829 177.584 0.186 0.000 1.061 281 A CA -0.566 51.394 52.037 -0.128 0.000 0.690 281 A CB 2.065 20.935 19.000 -0.217 0.000 1.287 281 A HN 1.933 nan 8.150 nan 0.000 0.402 282 L N 0.737 122.190 121.223 0.385 0.000 2.410 282 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 282 L C -0.399 176.658 176.870 0.312 0.000 0.983 282 L CA -0.337 54.724 54.840 0.369 0.000 0.822 282 L CB 1.843 44.145 42.059 0.406 0.000 1.285 282 L HN 0.699 nan 8.230 nan 0.000 0.409 283 K N 5.047 125.529 120.400 0.136 0.000 2.312 283 K HA 0.445 4.765 4.320 -0.000 0.000 0.287 283 K C -1.019 175.493 176.600 -0.145 0.000 1.062 283 K CA -0.440 55.680 56.287 -0.278 0.000 0.934 283 K CB 0.450 32.770 32.500 -0.301 0.000 1.027 283 K HN 0.735 nan 8.250 nan 0.000 0.478 284 L N 5.767 126.893 121.223 -0.162 0.000 2.349 284 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 284 L C 0.672 177.497 176.870 -0.075 0.000 1.115 284 L CA -0.557 54.248 54.840 -0.058 0.000 0.820 284 L CB 0.524 42.582 42.059 -0.003 0.000 1.135 284 L HN 0.582 nan 8.230 nan 0.000 0.445 285 L N 0.000 121.191 121.223 -0.053 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 285 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502