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 2h8l_1_C DATA FIRST_RESID 134 DATA SEQUENCE PASVPLRTEE EFKKFISDKD ASIVGFFDDS FSEAHSEFLK AASNLRDNYR DATA SEQUENCE FAHTNVESLV NEYDDNGEGI ILFRPSHLTN KFEDKTVAYT EQKXTSGKIK DATA SEQUENCE KFIQENIFGI CPHXTEDNKD LIQGKDLLIA YYDVDYEKNA KGSNYWRNRV DATA SEQUENCE XXVAKKFLDA GHKLNFAVAS RKTFSHELSD FGLESTAGEI PVVAIRTAKG DATA SEQUENCE EKFVXQEEFS RDGKALERFL QDYFDGNLKR YL 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 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P C 0.000 177.328 177.300 0.047 0.000 1.155 134 P CA 0.000 63.125 63.100 0.042 0.000 0.800 134 P CB 0.000 31.740 31.700 0.066 0.000 0.726 135 A N 1.087 123.908 122.820 0.002 0.000 1.969 135 A HA 0.223 4.544 4.320 0.000 0.000 0.218 135 A C 1.035 178.639 177.584 0.034 0.000 1.169 135 A CA 1.748 53.769 52.037 -0.027 0.000 0.635 135 A CB -0.169 18.743 19.000 -0.145 0.000 0.810 135 A HN 0.614 nan 8.150 nan 0.000 0.445 136 S N -0.577 115.163 115.700 0.067 0.000 2.561 136 S HA 0.511 4.981 4.470 0.000 0.000 0.303 136 S C -0.760 173.985 174.600 0.243 0.000 1.110 136 S CA -0.614 57.715 58.200 0.214 0.000 1.034 136 S CB 1.351 64.692 63.200 0.236 0.000 1.010 136 S HN 0.229 nan 8.310 nan 0.000 0.482 137 V N 7.473 127.463 119.914 0.128 0.000 2.455 137 V HA 0.369 4.489 4.120 0.000 0.000 0.273 137 V C -1.966 173.998 176.094 -0.217 0.000 1.045 137 V CA -1.725 60.571 62.300 -0.007 0.000 0.976 137 V CB 0.687 32.483 31.823 -0.045 0.000 0.993 137 V HN 0.711 nan 8.190 nan 0.000 0.475 138 P HA 0.238 nan 4.420 nan 0.000 0.276 138 P C -0.790 176.320 177.300 -0.316 0.000 1.253 138 P CA -0.110 62.664 63.100 -0.543 0.000 0.766 138 P CB 0.736 32.286 31.700 -0.250 0.000 0.845 139 L N 5.143 126.161 121.223 -0.340 0.000 2.260 139 L HA 0.369 4.710 4.340 0.000 0.000 0.289 139 L C 1.673 178.478 176.870 -0.108 0.000 1.057 139 L CA -0.316 54.422 54.840 -0.170 0.000 0.811 139 L CB 0.876 42.857 42.059 -0.131 0.000 1.184 139 L HN 0.265 nan 8.230 nan 0.000 0.429 140 R N 0.869 121.337 120.500 -0.052 0.000 2.362 140 R HA 0.128 4.468 4.340 0.000 0.000 0.227 140 R C 0.131 176.431 176.300 -0.001 0.000 0.905 140 R CA 0.208 56.291 56.100 -0.028 0.000 1.067 140 R CB 0.529 30.819 30.300 -0.017 0.000 1.078 140 R HN 0.777 nan 8.270 nan 0.000 0.516 141 T N -3.958 110.607 114.554 0.019 0.000 2.868 141 T HA 0.197 4.547 4.350 0.000 0.000 0.306 141 T C 0.537 175.286 174.700 0.082 0.000 1.224 141 T CA -0.955 61.169 62.100 0.041 0.000 1.012 141 T CB 2.146 71.039 68.868 0.042 0.000 1.221 141 T HN -0.076 nan 8.240 nan 0.000 0.499 142 E N 0.574 120.830 120.200 0.092 0.000 2.153 142 E HA -0.151 4.199 4.350 0.000 0.000 0.194 142 E C 1.417 178.140 176.600 0.205 0.000 0.988 142 E CA 1.422 57.921 56.400 0.164 0.000 0.811 142 E CB 0.021 29.798 29.700 0.128 0.000 0.746 142 E HN 0.761 nan 8.360 nan 0.000 0.466 143 E N 1.279 121.552 120.200 0.123 0.000 2.107 143 E HA -0.136 4.214 4.350 0.000 0.000 0.191 143 E C 1.851 178.501 176.600 0.085 0.000 0.982 143 E CA 0.765 57.221 56.400 0.094 0.000 0.809 143 E CB -0.031 29.705 29.700 0.061 0.000 0.756 143 E HN 0.271 nan 8.360 nan 0.000 0.459 144 E N -0.053 120.202 120.200 0.090 0.000 2.085 144 E HA -0.201 4.149 4.350 0.000 0.000 0.194 144 E C 1.744 178.413 176.600 0.115 0.000 0.994 144 E CA 0.958 57.409 56.400 0.085 0.000 0.801 144 E CB -0.183 29.553 29.700 0.060 0.000 0.743 144 E HN 0.234 nan 8.360 nan 0.000 0.453 145 F N 2.001 121.949 119.950 -0.003 0.000 2.075 145 F HA -0.174 4.353 4.527 0.000 0.000 0.297 145 F C 1.966 177.764 175.800 -0.003 0.000 1.113 145 F CA 1.545 59.533 58.000 -0.020 0.000 1.218 145 F CB -0.013 38.980 39.000 -0.013 0.000 0.984 145 F HN -0.225 nan 8.300 nan 0.000 0.472 146 K N 0.277 120.609 120.400 -0.113 0.000 2.097 146 K HA -0.189 4.131 4.320 0.000 0.000 0.206 146 K C 2.058 178.537 176.600 -0.201 0.000 1.049 146 K CA 1.797 57.949 56.287 -0.225 0.000 0.933 146 K CB -0.196 32.303 32.500 -0.002 0.000 0.717 146 K HN 0.291 nan 8.250 nan 0.000 0.442 147 K N -0.095 120.254 120.400 -0.086 0.000 2.097 147 K HA -0.142 4.178 4.320 0.000 0.000 0.206 147 K C 1.889 178.437 176.600 -0.086 0.000 1.049 147 K CA 1.256 57.508 56.287 -0.059 0.000 0.933 147 K CB -0.166 32.333 32.500 -0.002 0.000 0.717 147 K HN 0.063 nan 8.250 nan 0.000 0.442 148 F N 1.763 121.582 119.950 -0.219 0.000 2.163 148 F HA -0.058 4.469 4.527 0.000 0.000 0.297 148 F C 1.817 177.459 175.800 -0.264 0.000 1.094 148 F CA 1.030 58.910 58.000 -0.199 0.000 1.290 148 F CB -0.015 38.880 39.000 -0.175 0.000 1.017 148 F HN -0.064 nan 8.300 nan 0.000 0.483 149 I N -2.549 117.829 120.570 -0.319 0.000 3.111 149 I HA -0.042 4.128 4.170 0.000 0.000 0.272 149 I C 1.843 177.794 176.117 -0.276 0.000 1.268 149 I CA 0.996 62.040 61.300 -0.425 0.000 1.467 149 I CB -0.662 36.796 38.000 -0.903 0.000 1.087 149 I HN -0.064 nan 8.210 nan 0.000 0.467 150 S N 0.678 116.239 115.700 -0.232 0.000 2.447 150 S HA -0.099 4.371 4.470 0.000 0.000 0.233 150 S C 0.958 175.487 174.600 -0.117 0.000 1.006 150 S CA 0.419 58.535 58.200 -0.139 0.000 0.957 150 S CB -0.683 62.449 63.200 -0.113 0.000 0.773 150 S HN 0.630 nan 8.310 nan 0.000 0.507 151 D N 1.522 121.816 120.400 -0.176 0.000 2.390 151 D HA -0.058 4.582 4.640 0.000 0.000 0.236 151 D C 0.881 177.141 176.300 -0.068 0.000 1.189 151 D CA 0.294 54.200 54.000 -0.158 0.000 0.887 151 D CB 0.729 41.366 40.800 -0.273 0.000 1.198 151 D HN 0.181 nan 8.370 nan 0.000 0.444 152 K N 0.913 121.287 120.400 -0.045 0.000 2.432 152 K HA 0.072 4.392 4.320 0.000 0.000 0.196 152 K C 0.244 176.915 176.600 0.119 0.000 1.038 152 K CA 0.528 56.833 56.287 0.029 0.000 0.986 152 K CB 0.361 32.807 32.500 -0.089 0.000 0.782 152 K HN 0.186 nan 8.250 nan 0.000 0.485 153 D N 0.849 121.266 120.400 0.030 0.000 2.268 153 D HA 0.334 4.974 4.640 0.000 0.000 0.249 153 D C -0.261 176.049 176.300 0.017 0.000 1.008 153 D CA -0.379 53.646 54.000 0.042 0.000 0.939 153 D CB 1.608 42.419 40.800 0.019 0.000 1.170 153 D HN 0.243 nan 8.370 nan 0.000 0.468 154 A N 0.951 123.800 122.820 0.049 0.000 2.536 154 A HA 0.261 4.581 4.320 0.000 0.000 0.234 154 A C -0.000 177.613 177.584 0.048 0.000 1.076 154 A CA 0.288 52.357 52.037 0.053 0.000 0.769 154 A CB 0.239 19.258 19.000 0.032 0.000 1.020 154 A HN 0.384 nan 8.150 nan 0.000 0.508 155 S N 0.632 116.416 115.700 0.139 0.000 2.561 155 S HA 0.501 4.971 4.470 0.000 0.000 0.303 155 S C -0.610 174.169 174.600 0.299 0.000 1.110 155 S CA -0.483 57.867 58.200 0.249 0.000 1.034 155 S CB 1.056 64.426 63.200 0.283 0.000 1.010 155 S HN 0.463 nan 8.310 nan 0.000 0.482 156 I N 3.690 124.353 120.570 0.155 0.000 2.291 156 I HA 0.323 4.493 4.170 0.000 0.000 0.290 156 I C -0.301 176.036 176.117 0.368 0.000 1.050 156 I CA -0.659 60.723 61.300 0.138 0.000 1.245 156 I CB 0.081 37.871 38.000 -0.351 0.000 1.405 156 I HN 0.255 nan 8.210 nan 0.000 0.478 157 V N 5.413 125.566 119.914 0.398 0.000 2.417 157 V HA 0.713 4.833 4.120 0.000 0.000 0.291 157 V C 0.718 176.648 176.094 -0.273 0.000 1.024 157 V CA -0.628 61.729 62.300 0.096 0.000 0.861 157 V CB 1.649 33.503 31.823 0.051 0.000 0.985 157 V HN 0.865 nan 8.190 nan 0.000 0.436 158 G N 3.317 111.596 108.800 -0.869 0.000 2.356 158 G HA2 0.671 4.632 3.960 0.000 0.000 0.322 158 G HA3 0.671 4.632 3.960 0.000 0.000 0.322 158 G C -1.169 172.831 174.900 -1.499 0.000 1.125 158 G CA -0.325 43.924 45.100 -1.419 0.000 0.885 158 G HN 0.474 nan 8.290 nan 0.000 0.467 159 F N 1.624 120.796 119.950 -1.297 0.000 2.403 159 F HA 0.522 5.049 4.527 0.000 0.000 0.355 159 F C -0.814 174.383 175.800 -1.005 0.000 1.119 159 F CA -0.721 56.779 58.000 -0.833 0.000 1.007 159 F CB 1.786 40.541 39.000 -0.408 0.000 1.194 159 F HN 0.215 nan 8.300 nan 0.000 0.443 160 F N 1.628 121.605 119.950 0.045 0.000 2.539 160 F HA 0.268 4.795 4.527 0.000 0.000 0.328 160 F C 0.517 176.346 175.800 0.049 0.000 1.148 160 F CA -1.618 56.412 58.000 0.051 0.000 0.940 160 F CB 1.331 40.380 39.000 0.081 0.000 1.194 160 F HN 0.384 nan 8.300 nan 0.000 0.438 161 D N -1.203 119.308 120.400 0.186 0.000 2.277 161 D HA -0.084 4.556 4.640 0.000 0.000 0.208 161 D C 0.161 176.533 176.300 0.120 0.000 0.962 161 D CA 0.733 54.807 54.000 0.124 0.000 0.865 161 D CB 0.055 40.903 40.800 0.080 0.000 0.939 161 D HN 0.252 nan 8.370 nan 0.000 0.510 162 D N -0.150 120.333 120.400 0.139 0.000 2.427 162 D HA 0.205 4.845 4.640 0.000 0.000 0.226 162 D C 0.161 176.435 176.300 -0.043 0.000 1.076 162 D CA -0.416 53.638 54.000 0.091 0.000 0.849 162 D CB 1.337 42.196 40.800 0.099 0.000 1.052 162 D HN -0.203 nan 8.370 nan 0.000 0.515 163 S N 2.510 118.086 115.700 -0.208 0.000 2.603 163 S HA 0.002 4.472 4.470 0.000 0.000 0.229 163 S C 0.892 174.752 174.600 -1.234 0.000 0.972 163 S CA 0.176 57.875 58.200 -0.836 0.000 0.935 163 S CB -0.140 62.590 63.200 -0.783 0.000 0.769 163 S HN 0.483 nan 8.310 nan 0.000 0.536 164 F N 1.794 121.558 119.950 -0.311 0.000 2.639 164 F HA 0.265 4.793 4.527 0.000 0.000 0.302 164 F C 1.214 176.931 175.800 -0.138 0.000 1.097 164 F CA -0.636 57.239 58.000 -0.207 0.000 1.294 164 F CB -0.101 38.826 39.000 -0.122 0.000 1.027 164 F HN 0.015 nan 8.300 nan 0.000 0.550 165 S N -0.732 114.927 115.700 -0.068 0.000 2.617 165 S HA 0.154 4.624 4.470 0.000 0.000 0.269 165 S C 1.299 175.870 174.600 -0.048 0.000 1.292 165 S CA -0.692 57.495 58.200 -0.021 0.000 1.010 165 S CB 1.317 64.514 63.200 -0.005 0.000 0.944 165 S HN 0.137 nan 8.310 nan 0.000 0.536 166 E N 1.372 121.560 120.200 -0.020 0.000 2.118 166 E HA -0.162 4.188 4.350 0.000 0.000 0.195 166 E C 2.252 178.812 176.600 -0.068 0.000 0.992 166 E CA 1.569 57.952 56.400 -0.028 0.000 0.804 166 E CB -0.821 28.877 29.700 -0.003 0.000 0.741 166 E HN 0.825 nan 8.360 nan 0.000 0.458 167 A N 1.045 123.816 122.820 -0.082 0.000 1.898 167 A HA -0.209 4.111 4.320 0.000 0.000 0.216 167 A C 2.140 179.458 177.584 -0.443 0.000 1.181 167 A CA 1.628 53.590 52.037 -0.124 0.000 0.620 167 A CB -0.795 18.224 19.000 0.031 0.000 0.819 167 A HN 0.337 nan 8.150 nan 0.000 0.442 168 H N 0.127 118.665 119.070 -0.887 0.000 2.319 168 H HA -0.139 4.417 4.556 0.000 0.000 0.299 168 H C 2.409 177.421 175.328 -0.525 0.000 1.092 168 H CA 2.038 57.393 56.048 -1.155 0.000 1.302 168 H CB -0.302 28.945 29.762 -0.858 0.000 1.373 168 H HN 0.470 nan 8.280 nan 0.000 0.497 169 S N -0.150 115.461 115.700 -0.148 0.000 2.359 169 S HA -0.128 4.342 4.470 0.000 0.000 0.224 169 S C 2.004 176.520 174.600 -0.140 0.000 1.035 169 S CA 1.356 59.493 58.200 -0.104 0.000 1.018 169 S CB -0.058 63.113 63.200 -0.050 0.000 0.876 169 S HN 0.464 nan 8.310 nan 0.000 0.448 170 E N 0.175 120.305 120.200 -0.117 0.000 2.072 170 E HA -0.099 4.251 4.350 0.000 0.000 0.191 170 E C 1.743 178.283 176.600 -0.099 0.000 0.985 170 E CA 0.819 57.168 56.400 -0.085 0.000 0.801 170 E CB -0.563 29.113 29.700 -0.039 0.000 0.750 170 E HN 0.688 nan 8.360 nan 0.000 0.452 171 F N 1.637 121.438 119.950 -0.249 0.000 2.095 171 F HA -0.204 4.323 4.527 0.000 0.000 0.298 171 F C 2.210 177.833 175.800 -0.294 0.000 1.104 171 F CA 1.328 59.207 58.000 -0.203 0.000 1.232 171 F CB -0.225 38.702 39.000 -0.123 0.000 0.987 171 F HN -0.076 nan 8.300 nan 0.000 0.475 172 L N 0.057 121.117 121.223 -0.273 0.000 2.131 172 L HA -0.227 4.113 4.340 0.000 0.000 0.210 172 L C 2.406 179.065 176.870 -0.352 0.000 1.092 172 L CA 1.726 56.347 54.840 -0.365 0.000 0.759 172 L CB -0.769 41.089 42.059 -0.336 0.000 0.903 172 L HN 0.132 nan 8.230 nan 0.000 0.435 173 K N 0.771 121.011 120.400 -0.267 0.000 2.057 173 K HA -0.135 4.185 4.320 0.000 0.000 0.207 173 K C 2.090 178.521 176.600 -0.282 0.000 1.049 173 K CA 1.418 57.574 56.287 -0.218 0.000 0.931 173 K CB -0.176 32.243 32.500 -0.135 0.000 0.714 173 K HN 0.203 nan 8.250 nan 0.000 0.440 174 A N 0.749 123.357 122.820 -0.354 0.000 1.902 174 A HA -0.043 4.277 4.320 0.000 0.000 0.217 174 A C 2.400 179.500 177.584 -0.806 0.000 1.181 174 A CA 1.867 53.659 52.037 -0.408 0.000 0.623 174 A CB -1.110 17.716 19.000 -0.291 0.000 0.818 174 A HN 0.466 nan 8.150 nan 0.000 0.443 175 A N 0.243 122.301 122.820 -1.270 0.000 1.883 175 A HA -0.150 4.170 4.320 0.000 0.000 0.217 175 A C 2.568 179.694 177.584 -0.762 0.000 1.186 175 A CA 2.605 53.612 52.037 -1.716 0.000 0.624 175 A CB -1.103 17.199 19.000 -1.163 0.000 0.822 175 A HN 1.082 nan 8.150 nan 0.000 0.444 176 S N 0.132 115.557 115.700 -0.457 0.000 2.423 176 S HA -0.172 4.298 4.470 0.000 0.000 0.231 176 S C 1.681 176.176 174.600 -0.175 0.000 1.014 176 S CA 1.429 59.482 58.200 -0.246 0.000 0.965 176 S CB -0.623 62.469 63.200 -0.180 0.000 0.785 176 S HN 0.563 nan 8.310 nan 0.000 0.495 177 N N 1.791 120.376 118.700 -0.191 0.000 2.135 177 N HA 0.120 4.860 4.740 0.000 0.000 0.186 177 N C 1.395 176.878 175.510 -0.045 0.000 1.027 177 N CA 1.354 54.345 53.050 -0.098 0.000 0.849 177 N CB -0.430 38.011 38.487 -0.076 0.000 1.002 177 N HN 0.459 nan 8.380 nan 0.000 0.425 178 L N 0.277 121.478 121.223 -0.036 0.000 2.693 178 L HA 0.307 4.647 4.340 0.000 0.000 0.235 178 L C 1.951 178.958 176.870 0.229 0.000 1.127 178 L CA -0.163 54.776 54.840 0.166 0.000 0.914 178 L CB 0.126 42.485 42.059 0.500 0.000 1.193 178 L HN 0.013 nan 8.230 nan 0.000 0.502 179 R N 1.122 121.680 120.500 0.096 0.000 2.178 179 R HA -0.256 4.084 4.340 0.000 0.000 0.257 179 R C 0.996 177.346 176.300 0.084 0.000 1.163 179 R CA 2.314 58.488 56.100 0.123 0.000 0.981 179 R CB -0.077 30.233 30.300 0.016 0.000 0.878 179 R HN 0.359 nan 8.270 nan 0.000 0.454 180 D N -0.812 119.594 120.400 0.010 0.000 2.347 180 D HA -0.023 4.617 4.640 0.000 0.000 0.213 180 D C 0.822 177.049 176.300 -0.122 0.000 0.985 180 D CA 0.494 54.474 54.000 -0.035 0.000 0.879 180 D CB 0.030 40.810 40.800 -0.034 0.000 0.919 180 D HN 0.385 nan 8.370 nan 0.000 0.526 181 N N -0.615 117.926 118.700 -0.265 0.000 2.463 181 N HA -0.005 4.735 4.740 0.000 0.000 0.183 181 N C -0.154 174.956 175.510 -0.667 0.000 1.064 181 N CA 0.394 53.059 53.050 -0.641 0.000 0.879 181 N CB 0.792 38.524 38.487 -1.258 0.000 1.148 181 N HN 0.178 nan 8.380 nan 0.000 0.451 182 Y N 0.297 120.658 120.300 0.101 0.000 2.609 182 Y HA 0.511 5.061 4.550 0.000 0.000 0.342 182 Y C -0.071 175.841 175.900 0.021 0.000 1.058 182 Y CA -1.055 57.030 58.100 -0.025 0.000 1.055 182 Y CB 1.183 39.511 38.460 -0.221 0.000 1.292 182 Y HN -0.402 nan 8.280 nan 0.000 0.476 183 R N 1.044 121.597 120.500 0.087 0.000 2.387 183 R HA 0.601 4.941 4.340 0.000 0.000 0.314 183 R C -1.853 174.581 176.300 0.223 0.000 0.958 183 R CA -0.474 55.761 56.100 0.225 0.000 0.846 183 R CB 0.990 31.360 30.300 0.117 0.000 1.147 183 R HN 0.482 nan 8.270 nan 0.000 0.447 184 F N 1.306 121.492 119.950 0.393 0.000 2.495 184 F HA 0.714 5.241 4.527 0.000 0.000 0.327 184 F C 0.266 176.142 175.800 0.127 0.000 1.103 184 F CA -0.579 57.589 58.000 0.280 0.000 0.949 184 F CB 2.214 41.258 39.000 0.073 0.000 1.142 184 F HN 0.520 nan 8.300 nan 0.000 0.457 185 A N 2.124 125.021 122.820 0.129 0.000 2.569 185 A HA 0.850 5.170 4.320 0.000 0.000 0.290 185 A C -1.590 176.010 177.584 0.026 0.000 1.136 185 A CA -0.589 51.299 52.037 -0.247 0.000 0.710 185 A CB 1.804 20.042 19.000 -1.270 0.000 1.303 185 A HN 0.871 nan 8.150 nan 0.000 0.413 186 H N -0.901 118.042 119.070 -0.213 0.000 3.016 186 H HA 0.854 5.410 4.556 0.000 0.000 0.362 186 H C -1.655 173.512 175.328 -0.269 0.000 1.233 186 H CA -0.213 55.648 56.048 -0.311 0.000 1.124 186 H CB 1.532 31.213 29.762 -0.135 0.000 1.850 186 H HN 0.796 nan 8.280 nan 0.000 0.549 187 T N 0.763 115.096 114.554 -0.367 0.000 2.932 187 T HA 0.219 4.569 4.350 0.000 0.000 0.318 187 T C -0.396 174.247 174.700 -0.095 0.000 1.265 187 T CA -0.528 61.406 62.100 -0.277 0.000 1.036 187 T CB 0.914 69.596 68.868 -0.311 0.000 1.209 187 T HN 0.839 nan 8.240 nan 0.000 0.484 188 N N 2.144 120.833 118.700 -0.019 0.000 2.177 188 N HA 0.135 4.875 4.740 0.000 0.000 0.218 188 N C -0.149 175.375 175.510 0.022 0.000 1.182 188 N CA -0.182 52.894 53.050 0.043 0.000 0.882 188 N CB 0.134 38.662 38.487 0.069 0.000 1.052 188 N HN 0.312 nan 8.380 nan 0.000 0.519 189 V N 2.605 122.517 119.914 -0.004 0.000 2.434 189 V HA -0.057 4.064 4.120 0.000 0.000 0.281 189 V C 1.321 177.423 176.094 0.014 0.000 1.005 189 V CA 0.079 62.380 62.300 0.001 0.000 1.089 189 V CB -0.144 31.670 31.823 -0.015 0.000 0.978 189 V HN 0.427 nan 8.190 nan 0.000 0.474 190 E N 3.877 124.084 120.200 0.013 0.000 2.118 190 E HA -0.250 4.100 4.350 0.000 0.000 0.195 190 E C 2.100 178.696 176.600 -0.007 0.000 0.992 190 E CA 1.461 57.866 56.400 0.009 0.000 0.804 190 E CB -0.340 29.363 29.700 0.006 0.000 0.741 190 E HN 0.794 nan 8.360 nan 0.000 0.458 191 S N 1.085 116.777 115.700 -0.013 0.000 2.382 191 S HA -0.129 4.341 4.470 0.000 0.000 0.228 191 S C 2.037 176.604 174.600 -0.054 0.000 1.027 191 S CA 0.960 59.140 58.200 -0.033 0.000 0.991 191 S CB -0.511 62.675 63.200 -0.022 0.000 0.823 191 S HN 0.280 nan 8.310 nan 0.000 0.469 192 L N 0.790 121.996 121.223 -0.028 0.000 2.068 192 L HA 0.030 4.370 4.340 0.000 0.000 0.204 192 L C 2.782 179.686 176.870 0.058 0.000 1.076 192 L CA 0.776 55.612 54.840 -0.005 0.000 0.753 192 L CB -0.676 41.370 42.059 -0.022 0.000 0.910 192 L HN 0.210 nan 8.230 nan 0.000 0.439 193 V N 0.450 120.435 119.914 0.118 0.000 2.287 193 V HA -0.299 3.821 4.120 0.000 0.000 0.248 193 V C 2.140 178.196 176.094 -0.064 0.000 1.053 193 V CA 1.974 64.329 62.300 0.092 0.000 1.027 193 V CB -0.711 31.161 31.823 0.082 0.000 0.646 193 V HN 0.497 nan 8.190 nan 0.000 0.447 194 N N -0.247 118.411 118.700 -0.071 0.000 2.396 194 N HA -0.143 4.597 4.740 0.000 0.000 0.180 194 N C 1.845 177.246 175.510 -0.183 0.000 1.028 194 N CA 1.267 54.255 53.050 -0.103 0.000 0.893 194 N CB -0.181 38.263 38.487 -0.072 0.000 0.967 194 N HN 0.734 nan 8.380 nan 0.000 0.440 195 E N -0.418 119.621 120.200 -0.267 0.000 2.072 195 E HA -0.130 4.220 4.350 0.000 0.000 0.190 195 E C 0.820 177.041 176.600 -0.631 0.000 0.982 195 E CA 1.029 57.149 56.400 -0.466 0.000 0.803 195 E CB -0.026 29.311 29.700 -0.604 0.000 0.755 195 E HN 0.343 nan 8.360 nan 0.000 0.453 196 Y N -0.340 119.710 120.300 -0.417 0.000 2.478 196 Y HA 0.273 4.823 4.550 0.000 0.000 0.261 196 Y C -0.099 175.568 175.900 -0.388 0.000 1.127 196 Y CA 0.265 58.054 58.100 -0.518 0.000 1.288 196 Y CB 0.775 38.571 38.460 -1.106 0.000 1.084 196 Y HN 0.001 nan 8.280 nan 0.000 0.530 197 D N -1.683 118.601 120.400 -0.192 0.000 2.859 197 D HA 0.200 4.840 4.640 0.000 0.000 0.223 197 D C -0.596 175.652 176.300 -0.087 0.000 1.218 197 D CA -0.313 53.618 54.000 -0.114 0.000 0.850 197 D CB 1.217 41.960 40.800 -0.095 0.000 1.656 197 D HN -0.201 nan 8.370 nan 0.000 0.484 198 D N 1.744 122.110 120.400 -0.058 0.000 2.339 198 D HA 0.098 4.738 4.640 0.000 0.000 0.217 198 D C 0.132 176.420 176.300 -0.020 0.000 1.050 198 D CA 0.376 54.350 54.000 -0.043 0.000 0.856 198 D CB 0.137 40.915 40.800 -0.037 0.000 0.922 198 D HN 0.343 nan 8.370 nan 0.000 0.518 199 N N -0.925 117.770 118.700 -0.008 0.000 2.194 199 N HA 0.254 4.994 4.740 0.000 0.000 0.231 199 N C 0.761 176.290 175.510 0.032 0.000 1.247 199 N CA 0.184 53.242 53.050 0.013 0.000 0.884 199 N CB 1.651 40.152 38.487 0.022 0.000 1.146 199 N HN 0.005 nan 8.380 nan 0.000 0.516 200 G N 1.224 110.038 108.800 0.023 0.000 2.143 200 G HA2 -0.298 3.663 3.960 0.000 0.000 0.248 200 G HA3 -0.298 3.663 3.960 0.000 0.000 0.248 200 G C -0.046 174.908 174.900 0.089 0.000 0.991 200 G CA 0.287 45.418 45.100 0.051 0.000 0.689 200 G HN 0.430 nan 8.290 nan 0.000 0.522 201 E N -0.595 119.640 120.200 0.059 0.000 2.738 201 E HA 0.523 4.873 4.350 0.000 0.000 0.347 201 E C 0.184 176.786 176.600 0.003 0.000 1.077 201 E CA 0.028 56.494 56.400 0.109 0.000 0.755 201 E CB 0.209 30.021 29.700 0.187 0.000 1.576 201 E HN 0.812 nan 8.360 nan 0.000 0.379 202 G N 2.444 111.150 108.800 -0.157 0.000 2.694 202 G HA2 0.732 4.692 3.960 0.000 0.000 0.290 202 G HA3 0.732 4.692 3.960 0.000 0.000 0.290 202 G C -1.195 173.611 174.900 -0.158 0.000 1.386 202 G CA -0.586 44.456 45.100 -0.098 0.000 0.872 202 G HN 0.318 nan 8.290 nan 0.000 0.475 203 I N 0.657 121.199 120.570 -0.047 0.000 2.569 203 I HA 0.389 4.559 4.170 0.000 0.000 0.290 203 I C -1.047 175.138 176.117 0.114 0.000 1.088 203 I CA -0.781 60.541 61.300 0.035 0.000 1.047 203 I CB 2.342 40.317 38.000 -0.043 0.000 1.237 203 I HN 0.111 nan 8.210 nan 0.000 0.421 204 I N 6.505 127.213 120.570 0.230 0.000 2.418 204 I HA 0.354 4.524 4.170 0.000 0.000 0.287 204 I C -0.348 175.814 176.117 0.075 0.000 1.008 204 I CA -0.619 60.695 61.300 0.023 0.000 1.104 204 I CB 1.869 39.649 38.000 -0.367 0.000 1.264 204 I HN 0.464 nan 8.210 nan 0.000 0.438 205 L N 6.700 127.973 121.223 0.083 0.000 2.313 205 L HA 0.386 4.726 4.340 0.000 0.000 0.282 205 L C -1.112 175.636 176.870 -0.203 0.000 1.092 205 L CA -0.110 54.749 54.840 0.032 0.000 0.831 205 L CB 0.235 42.279 42.059 -0.025 0.000 1.159 205 L HN 0.308 nan 8.230 nan 0.000 0.442 206 F N 4.896 124.882 119.950 0.061 0.000 2.388 206 F HA 0.481 5.009 4.527 0.000 0.000 0.358 206 F C 0.556 176.359 175.800 0.005 0.000 1.122 206 F CA -0.712 57.312 58.000 0.041 0.000 1.056 206 F CB 0.842 39.865 39.000 0.037 0.000 1.155 206 F HN 0.380 nan 8.300 nan 0.000 0.461 207 R N 3.102 123.670 120.500 0.113 0.000 2.615 207 R HA 0.280 4.620 4.340 0.000 0.000 0.270 207 R C -2.458 173.880 176.300 0.063 0.000 1.081 207 R CA -1.681 54.455 56.100 0.059 0.000 1.154 207 R CB 0.086 30.399 30.300 0.021 0.000 1.063 207 R HN 0.239 nan 8.270 nan 0.000 0.519 208 P HA -0.056 nan 4.420 nan 0.000 0.265 208 P C 0.365 177.644 177.300 -0.035 0.000 1.193 208 P CA 0.342 63.448 63.100 0.010 0.000 0.765 208 P CB 0.833 32.514 31.700 -0.032 0.000 0.823 209 S N 2.676 118.404 115.700 0.048 0.000 2.419 209 S HA -0.180 4.290 4.470 0.000 0.000 0.233 209 S C 1.561 176.177 174.600 0.027 0.000 1.016 209 S CA 1.059 59.285 58.200 0.044 0.000 0.974 209 S CB -0.796 62.442 63.200 0.062 0.000 0.786 209 S HN 0.592 nan 8.310 nan 0.000 0.492 210 H N 0.116 119.147 119.070 -0.066 0.000 2.529 210 H HA 0.189 4.745 4.556 0.000 0.000 0.277 210 H C 1.652 176.893 175.328 -0.144 0.000 0.999 210 H CA 0.485 56.474 56.048 -0.099 0.000 1.256 210 H CB -0.484 29.175 29.762 -0.171 0.000 1.402 210 H HN 0.425 nan 8.280 nan 0.000 0.566 211 L N 1.364 122.251 121.223 -0.560 0.000 2.592 211 L HA 0.104 4.444 4.340 0.000 0.000 0.227 211 L C 0.480 177.279 176.870 -0.118 0.000 1.127 211 L CA -0.105 54.497 54.840 -0.396 0.000 0.884 211 L CB 0.055 41.826 42.059 -0.481 0.000 1.065 211 L HN 0.040 nan 8.230 nan 0.000 0.457 212 T N 2.514 117.026 114.554 -0.070 0.000 2.934 212 T HA 0.083 4.434 4.350 0.000 0.000 0.306 212 T C 0.144 174.848 174.700 0.006 0.000 1.042 212 T CA 0.255 62.349 62.100 -0.011 0.000 1.145 212 T CB 0.124 68.996 68.868 0.008 0.000 0.982 212 T HN 0.491 nan 8.240 nan 0.000 0.544 213 N N 1.592 120.294 118.700 0.003 0.000 3.020 213 N HA 0.198 4.938 4.740 0.000 0.000 0.248 213 N C 0.049 175.477 175.510 -0.137 0.000 1.480 213 N CA -1.000 52.036 53.050 -0.022 0.000 0.874 213 N CB 1.457 40.004 38.487 0.100 0.000 1.433 213 N HN 0.515 nan 8.380 nan 0.000 0.530 214 K N -0.687 119.483 120.400 -0.383 0.000 2.487 214 K HA 0.149 4.469 4.320 0.000 0.000 0.192 214 K C -0.095 176.145 176.600 -0.599 0.000 1.027 214 K CA 0.588 56.558 56.287 -0.528 0.000 1.054 214 K CB -0.381 31.755 32.500 -0.607 0.000 0.824 214 K HN 0.319 nan 8.250 nan 0.000 0.510 215 F N 1.904 121.851 119.950 -0.004 0.000 2.721 215 F HA 0.233 4.760 4.527 0.000 0.000 0.301 215 F C 0.323 176.123 175.800 -0.000 0.000 1.096 215 F CA -0.464 57.531 58.000 -0.007 0.000 1.308 215 F CB 0.355 39.346 39.000 -0.015 0.000 1.086 215 F HN 0.180 nan 8.300 nan 0.000 0.587 216 E N -1.504 118.759 120.200 0.106 0.000 2.439 216 E HA 0.253 4.603 4.350 0.000 0.000 0.279 216 E C -1.737 174.885 176.600 0.036 0.000 1.077 216 E CA -0.979 55.467 56.400 0.076 0.000 0.849 216 E CB 1.288 31.045 29.700 0.095 0.000 1.408 216 E HN -0.205 nan 8.360 nan 0.000 0.457 217 D N 0.520 120.937 120.400 0.028 0.000 2.268 217 D HA 0.123 4.763 4.640 0.000 0.000 0.249 217 D C 0.380 176.692 176.300 0.020 0.000 1.008 217 D CA -0.554 53.457 54.000 0.019 0.000 0.939 217 D CB 2.113 42.922 40.800 0.015 0.000 1.170 217 D HN 0.407 nan 8.370 nan 0.000 0.468 218 K N -0.014 120.404 120.400 0.029 0.000 2.148 218 K HA -0.058 4.262 4.320 0.000 0.000 0.204 218 K C 0.552 177.156 176.600 0.006 0.000 1.050 218 K CA 0.932 57.244 56.287 0.043 0.000 0.942 218 K CB 0.153 32.708 32.500 0.091 0.000 0.724 218 K HN 0.572 nan 8.250 nan 0.000 0.446 219 T N -1.520 113.014 114.554 -0.032 0.000 2.888 219 T HA 0.536 4.886 4.350 0.000 0.000 0.284 219 T C -0.478 174.164 174.700 -0.097 0.000 1.017 219 T CA -0.984 61.016 62.100 -0.168 0.000 1.022 219 T CB 2.237 70.960 68.868 -0.242 0.000 1.013 219 T HN -0.171 nan 8.240 nan 0.000 0.465 220 V N 1.470 121.325 119.914 -0.098 0.000 2.482 220 V HA 0.713 4.833 4.120 0.000 0.000 0.295 220 V C 0.320 176.508 176.094 0.156 0.000 1.026 220 V CA -1.201 61.123 62.300 0.040 0.000 0.856 220 V CB 1.110 32.956 31.823 0.038 0.000 1.001 220 V HN 1.317 nan 8.190 nan 0.000 0.424 221 A N 3.915 126.807 122.820 0.120 0.000 2.366 221 A HA 0.581 4.901 4.320 0.000 0.000 0.272 221 A C -0.580 177.046 177.584 0.071 0.000 1.135 221 A CA -0.309 51.781 52.037 0.089 0.000 0.804 221 A CB 0.098 19.112 19.000 0.023 0.000 1.064 221 A HN 0.903 nan 8.150 nan 0.000 0.499 222 Y N 2.804 122.876 120.300 -0.380 0.000 2.729 222 Y HA 0.114 4.664 4.550 0.000 0.000 0.331 222 Y C 1.661 177.390 175.900 -0.285 0.000 1.208 222 Y CA 1.640 59.272 58.100 -0.781 0.000 1.521 222 Y CB 0.756 38.709 38.460 -0.845 0.000 1.233 222 Y HN 0.777 nan 8.280 nan 0.000 0.539 223 T N 0.794 115.064 114.554 -0.474 0.000 2.990 223 T HA 0.169 4.519 4.350 0.000 0.000 0.250 223 T C 0.250 174.802 174.700 -0.247 0.000 1.041 223 T CA -0.287 61.675 62.100 -0.230 0.000 1.010 223 T CB 0.029 68.821 68.868 -0.127 0.000 1.003 223 T HN 0.480 nan 8.240 nan 0.000 0.499 224 E N 2.023 121.920 120.200 -0.504 0.000 2.422 224 E HA 0.100 4.450 4.350 0.000 0.000 0.260 224 E C 0.924 177.531 176.600 0.011 0.000 1.108 224 E CA -0.138 56.127 56.400 -0.225 0.000 0.943 224 E CB 0.582 30.140 29.700 -0.237 0.000 0.961 224 E HN 0.271 nan 8.360 nan 0.000 0.443 225 Q N 0.823 120.648 119.800 0.042 0.000 2.083 225 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 225 Q C 0.852 176.926 176.000 0.124 0.000 0.969 225 Q CA 1.252 57.099 55.803 0.074 0.000 0.838 225 Q CB 0.093 28.858 28.738 0.045 0.000 0.900 225 Q HN 0.371 nan 8.270 nan 0.000 0.436 229 S N 0.810 116.521 115.700 0.019 0.000 2.387 229 S HA -0.027 4.444 4.470 0.000 0.000 0.230 229 S C 2.278 176.913 174.600 0.058 0.000 1.035 229 S CA 1.610 59.813 58.200 0.004 0.000 1.014 229 S CB -1.245 61.928 63.200 -0.045 0.000 0.836 229 S HN 1.374 nan 8.310 nan 0.000 0.466 230 G N 1.649 110.491 108.800 0.069 0.000 2.394 230 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 230 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 230 G C 1.520 176.500 174.900 0.133 0.000 1.165 230 G CA 0.568 45.722 45.100 0.089 0.000 0.784 230 G HN 0.541 nan 8.290 nan 0.000 0.535 231 K N -0.239 120.260 120.400 0.165 0.000 2.147 231 K HA 0.092 4.412 4.320 0.000 0.000 0.205 231 K C 2.351 179.175 176.600 0.372 0.000 1.049 231 K CA 0.639 57.068 56.287 0.236 0.000 0.936 231 K CB -0.151 32.514 32.500 0.274 0.000 0.722 231 K HN 0.332 nan 8.250 nan 0.000 0.446 232 I N 0.918 121.696 120.570 0.347 0.000 2.286 232 I HA -0.247 3.924 4.170 0.000 0.000 0.245 232 I C 2.487 178.807 176.117 0.340 0.000 1.104 232 I CA 0.934 62.479 61.300 0.408 0.000 1.397 232 I CB -0.158 37.979 38.000 0.230 0.000 1.072 232 I HN 0.121 nan 8.210 nan 0.000 0.417 233 K N 1.622 122.155 120.400 0.223 0.000 2.020 233 K HA -0.297 4.023 4.320 0.000 0.000 0.212 233 K C 2.246 178.924 176.600 0.129 0.000 1.050 233 K CA 1.903 58.295 56.287 0.174 0.000 0.929 233 K CB -0.156 32.433 32.500 0.150 0.000 0.714 233 K HN 0.125 nan 8.250 nan 0.000 0.443 234 K N -0.163 120.324 120.400 0.145 0.000 2.074 234 K HA -0.206 4.114 4.320 0.000 0.000 0.209 234 K C 2.153 178.812 176.600 0.098 0.000 1.048 234 K CA 1.690 58.042 56.287 0.108 0.000 0.926 234 K CB -0.313 32.256 32.500 0.115 0.000 0.713 234 K HN 0.166 nan 8.250 nan 0.000 0.444 235 F N 1.677 121.654 119.950 0.045 0.000 2.069 235 F HA -0.196 4.331 4.527 0.000 0.000 0.298 235 F C 1.803 177.572 175.800 -0.051 0.000 1.113 235 F CA 1.530 59.545 58.000 0.025 0.000 1.214 235 F CB -0.321 38.784 39.000 0.174 0.000 0.978 235 F HN -0.039 nan 8.300 nan 0.000 0.474 236 I N 0.564 120.947 120.570 -0.312 0.000 2.142 236 I HA -0.355 3.815 4.170 0.000 0.000 0.240 236 I C 2.532 178.299 176.117 -0.582 0.000 1.078 236 I CA 1.724 62.656 61.300 -0.614 0.000 1.343 236 I CB -0.875 36.718 38.000 -0.678 0.000 1.046 236 I HN 0.251 nan 8.210 nan 0.000 0.405 237 Q N 0.630 120.225 119.800 -0.341 0.000 2.112 237 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 237 Q C 1.937 177.803 176.000 -0.225 0.000 0.987 237 Q CA 1.791 57.463 55.803 -0.217 0.000 0.858 237 Q CB -0.393 28.327 28.738 -0.029 0.000 0.905 237 Q HN 0.637 nan 8.270 nan 0.000 0.420 238 E N -0.208 119.868 120.200 -0.208 0.000 2.371 238 E HA -0.008 4.342 4.350 0.000 0.000 0.194 238 E C 1.122 177.601 176.600 -0.202 0.000 1.012 238 E CA 0.287 56.601 56.400 -0.142 0.000 0.860 238 E CB 0.232 29.881 29.700 -0.084 0.000 0.811 238 E HN 0.358 nan 8.360 nan 0.000 0.502 239 N N 0.081 118.553 118.700 -0.379 0.000 2.193 239 N HA 0.089 4.829 4.740 0.000 0.000 0.210 239 N C 1.556 176.853 175.510 -0.355 0.000 1.215 239 N CA 0.028 52.853 53.050 -0.374 0.000 0.901 239 N CB 0.880 39.029 38.487 -0.563 0.000 1.060 239 N HN 0.124 nan 8.380 nan 0.000 0.508 240 I N 0.197 120.476 120.570 -0.485 0.000 2.252 240 I HA -0.156 4.014 4.170 0.000 0.000 0.245 240 I C 1.235 177.203 176.117 -0.249 0.000 1.102 240 I CA 1.320 62.336 61.300 -0.474 0.000 1.385 240 I CB 0.079 37.660 38.000 -0.699 0.000 1.064 240 I HN -0.180 nan 8.210 nan 0.000 0.414 241 F N 1.727 121.651 119.950 -0.042 0.000 2.293 241 F HA 0.274 4.801 4.527 0.000 0.000 0.297 241 F C 1.779 177.584 175.800 0.009 0.000 1.089 241 F CA 0.643 58.642 58.000 -0.001 0.000 1.377 241 F CB -1.385 37.627 39.000 0.019 0.000 1.051 241 F HN 0.264 nan 8.300 nan 0.000 0.511 242 G N 0.984 109.893 108.800 0.181 0.000 2.641 242 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 242 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 242 G C 1.024 176.024 174.900 0.167 0.000 1.315 242 G CA 0.081 45.262 45.100 0.135 0.000 0.907 242 G HN 0.233 nan 8.290 nan 0.000 0.572 243 I N -0.594 120.056 120.570 0.134 0.000 2.208 243 I HA -0.059 4.111 4.170 0.000 0.000 0.245 243 I C 1.761 177.973 176.117 0.159 0.000 1.097 243 I CA 2.008 63.386 61.300 0.131 0.000 1.363 243 I CB -0.073 37.954 38.000 0.045 0.000 1.051 243 I HN 0.571 nan 8.210 nan 0.000 0.413 244 C N 2.366 121.741 119.300 0.126 0.000 3.452 244 C HA 0.361 4.821 4.460 0.000 0.000 0.251 244 C C -2.395 172.659 174.990 0.106 0.000 1.160 244 C CA -1.703 57.392 59.018 0.128 0.000 1.328 244 C CB -0.356 27.433 27.740 0.082 0.000 1.819 244 C HN 0.083 nan 8.230 nan 0.000 0.543 245 P HA 0.033 nan 4.420 nan 0.000 0.268 245 P C -0.267 177.071 177.300 0.062 0.000 1.208 245 P CA 0.592 63.712 63.100 0.034 0.000 0.777 245 P CB 0.517 32.097 31.700 -0.200 0.000 0.875 249 E N 0.414 120.727 120.200 0.187 0.000 2.110 249 E HA -0.137 4.214 4.350 0.000 0.000 0.193 249 E C 1.492 178.132 176.600 0.066 0.000 0.988 249 E CA 1.948 58.422 56.400 0.122 0.000 0.804 249 E CB -0.317 29.376 29.700 -0.012 0.000 0.745 249 E HN 0.831 nan 8.360 nan 0.000 0.458 250 D N 0.990 121.411 120.400 0.035 0.000 2.117 250 D HA -0.168 4.472 4.640 0.000 0.000 0.197 250 D C 1.271 177.594 176.300 0.039 0.000 0.987 250 D CA 1.591 55.606 54.000 0.025 0.000 0.829 250 D CB 0.029 40.839 40.800 0.018 0.000 0.961 250 D HN 0.147 nan 8.370 nan 0.000 0.460 251 N N -0.464 118.264 118.700 0.046 0.000 2.187 251 N HA -0.051 4.689 4.740 0.000 0.000 0.212 251 N C 1.057 176.577 175.510 0.017 0.000 1.152 251 N CA -0.130 52.967 53.050 0.079 0.000 0.872 251 N CB -0.109 38.471 38.487 0.156 0.000 1.025 251 N HN 0.134 nan 8.380 nan 0.000 0.514 252 K N 0.749 121.149 120.400 -0.001 0.000 2.211 252 K HA -0.107 4.213 4.320 0.000 0.000 0.203 252 K C -0.073 176.510 176.600 -0.029 0.000 1.050 252 K CA 1.317 57.570 56.287 -0.057 0.000 0.945 252 K CB -0.052 32.438 32.500 -0.016 0.000 0.732 252 K HN -0.027 nan 8.250 nan 0.000 0.451 253 D N 1.199 121.611 120.400 0.021 0.000 2.183 253 D HA -0.037 4.603 4.640 0.000 0.000 0.203 253 D C 1.967 178.305 176.300 0.065 0.000 0.969 253 D CA 0.794 54.814 54.000 0.034 0.000 0.842 253 D CB 0.013 40.836 40.800 0.038 0.000 0.957 253 D HN 0.220 nan 8.370 nan 0.000 0.484 254 L N -0.004 121.289 121.223 0.116 0.000 2.109 254 L HA -0.007 4.333 4.340 0.000 0.000 0.207 254 L C 2.274 179.270 176.870 0.209 0.000 1.086 254 L CA 0.684 55.670 54.840 0.243 0.000 0.760 254 L CB -0.243 42.086 42.059 0.450 0.000 0.910 254 L HN 0.017 nan 8.230 nan 0.000 0.437 255 I N -0.517 120.037 120.570 -0.026 0.000 2.286 255 I HA -0.162 4.008 4.170 0.000 0.000 0.245 255 I C 1.553 177.616 176.117 -0.091 0.000 1.104 255 I CA 0.640 61.816 61.300 -0.207 0.000 1.397 255 I CB -0.159 37.564 38.000 -0.462 0.000 1.072 255 I HN 0.397 nan 8.210 nan 0.000 0.417 256 Q N 0.314 120.077 119.800 -0.062 0.000 2.171 256 Q HA 0.473 4.813 4.340 0.000 0.000 0.217 256 Q C 0.726 176.732 176.000 0.009 0.000 0.995 256 Q CA 0.108 55.890 55.803 -0.034 0.000 0.979 256 Q CB 1.547 30.262 28.738 -0.038 0.000 1.152 256 Q HN 0.299 nan 8.270 nan 0.000 0.525 257 G N 0.135 108.945 108.800 0.017 0.000 2.491 257 G HA2 -0.202 3.758 3.960 0.000 0.000 0.203 257 G HA3 -0.202 3.758 3.960 0.000 0.000 0.203 257 G C -0.072 174.849 174.900 0.035 0.000 1.052 257 G CA -0.029 45.090 45.100 0.031 0.000 0.675 257 G HN 0.478 nan 8.290 nan 0.000 0.504 258 K N 1.151 121.570 120.400 0.032 0.000 2.132 258 K HA 0.514 4.834 4.320 0.000 0.000 0.241 258 K C -0.666 175.947 176.600 0.021 0.000 1.000 258 K CA -0.664 55.645 56.287 0.036 0.000 0.911 258 K CB 0.573 33.098 32.500 0.042 0.000 1.093 258 K HN 0.129 nan 8.250 nan 0.000 0.460 259 D N 1.721 122.141 120.400 0.034 0.000 2.520 259 D HA 0.032 4.672 4.640 0.000 0.000 0.243 259 D C -0.828 175.424 176.300 -0.081 0.000 1.160 259 D CA 0.484 54.493 54.000 0.015 0.000 0.877 259 D CB 0.154 40.997 40.800 0.071 0.000 1.150 259 D HN 0.095 nan 8.370 nan 0.000 0.494 260 L N 3.445 124.593 121.223 -0.126 0.000 2.476 260 L HA 0.388 4.728 4.340 0.000 0.000 0.269 260 L C -1.595 175.125 176.870 -0.250 0.000 0.965 260 L CA -0.721 54.000 54.840 -0.198 0.000 0.845 260 L CB 1.775 43.762 42.059 -0.120 0.000 1.259 260 L HN 0.350 nan 8.230 nan 0.000 0.403 261 L N 5.823 126.814 121.223 -0.387 0.000 2.290 261 L HA 0.605 4.945 4.340 0.000 0.000 0.284 261 L C -0.895 175.850 176.870 -0.209 0.000 1.078 261 L CA -0.065 54.598 54.840 -0.294 0.000 0.815 261 L CB 0.657 42.521 42.059 -0.326 0.000 1.162 261 L HN 0.653 nan 8.230 nan 0.000 0.435 262 I N 5.133 125.557 120.570 -0.243 0.000 2.404 262 I HA 0.489 4.659 4.170 0.000 0.000 0.293 262 I C 0.022 175.935 176.117 -0.339 0.000 0.992 262 I CA -0.539 60.518 61.300 -0.405 0.000 1.149 262 I CB 1.867 39.396 38.000 -0.785 0.000 1.315 262 I HN 0.669 nan 8.210 nan 0.000 0.446 263 A N 6.570 129.256 122.820 -0.223 0.000 2.260 263 A HA 0.639 4.959 4.320 0.000 0.000 0.308 263 A C -1.293 176.220 177.584 -0.119 0.000 1.254 263 A CA -0.205 51.798 52.037 -0.057 0.000 0.874 263 A CB 0.044 19.108 19.000 0.107 0.000 1.153 263 A HN 0.605 nan 8.150 nan 0.000 0.527 264 Y N 2.292 122.593 120.300 0.001 0.000 2.331 264 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 264 Y C 0.149 176.060 175.900 0.018 0.000 0.992 264 Y CA 0.004 58.087 58.100 -0.029 0.000 1.121 264 Y CB 1.113 39.541 38.460 -0.053 0.000 1.184 264 Y HN 0.813 nan 8.280 nan 0.000 0.469 265 Y N -1.489 118.799 120.300 -0.021 0.000 2.982 265 Y HA 0.359 4.910 4.550 0.000 0.000 0.312 265 Y C -0.988 174.867 175.900 -0.075 0.000 1.601 265 Y CA -1.540 56.468 58.100 -0.153 0.000 1.092 265 Y CB 0.586 38.810 38.460 -0.393 0.000 1.918 265 Y HN 0.277 nan 8.280 nan 0.000 0.425 266 D N 1.499 121.922 120.400 0.038 0.000 2.994 266 D HA 0.218 4.858 4.640 0.000 0.000 0.240 266 D C -0.566 175.652 176.300 -0.137 0.000 1.195 266 D CA 0.050 54.029 54.000 -0.036 0.000 0.957 266 D CB -0.422 40.395 40.800 0.029 0.000 1.105 266 D HN 0.512 nan 8.370 nan 0.000 0.477 267 V N 1.876 121.510 119.914 -0.468 0.000 2.493 267 V HA 0.163 4.283 4.120 0.000 0.000 0.292 267 V C 0.504 176.451 176.094 -0.244 0.000 1.016 267 V CA 0.221 62.229 62.300 -0.486 0.000 1.097 267 V CB 0.692 32.146 31.823 -0.614 0.000 0.947 267 V HN 0.325 nan 8.190 nan 0.000 0.479 268 D N 3.509 123.736 120.400 -0.288 0.000 2.266 268 D HA 0.143 4.783 4.640 0.000 0.000 0.218 268 D C -0.344 175.851 176.300 -0.175 0.000 1.311 268 D CA -0.486 53.441 54.000 -0.122 0.000 0.918 268 D CB 0.400 41.162 40.800 -0.063 0.000 1.530 268 D HN 0.429 nan 8.370 nan 0.000 0.514 269 Y N 1.221 121.513 120.300 -0.014 0.000 2.529 269 Y HA 0.078 4.628 4.550 0.000 0.000 0.290 269 Y C 1.936 177.814 175.900 -0.036 0.000 1.177 269 Y CA 0.382 58.475 58.100 -0.013 0.000 1.305 269 Y CB 0.583 39.031 38.460 -0.021 0.000 1.047 269 Y HN 0.298 nan 8.280 nan 0.000 0.522 270 E N 0.504 120.743 120.200 0.065 0.000 2.065 270 E HA -0.061 4.289 4.350 0.000 0.000 0.191 270 E C 1.540 178.149 176.600 0.016 0.000 0.960 270 E CA 1.057 57.476 56.400 0.032 0.000 0.824 270 E CB -0.183 29.530 29.700 0.022 0.000 0.793 270 E HN 0.506 nan 8.360 nan 0.000 0.459 271 K N 0.005 120.406 120.400 0.002 0.000 2.373 271 K HA 0.190 4.510 4.320 0.000 0.000 0.202 271 K C 0.687 177.278 176.600 -0.015 0.000 1.025 271 K CA 0.065 56.349 56.287 -0.004 0.000 1.115 271 K CB 0.319 32.816 32.500 -0.004 0.000 0.858 271 K HN -0.143 nan 8.250 nan 0.000 0.525 272 N N 0.678 119.354 118.700 -0.040 0.000 2.598 272 N HA 0.249 4.990 4.740 0.000 0.000 0.295 272 N C 0.462 175.905 175.510 -0.113 0.000 1.729 272 N CA 0.094 53.112 53.050 -0.054 0.000 0.877 272 N CB 0.969 39.431 38.487 -0.041 0.000 1.405 272 N HN 0.194 nan 8.380 nan 0.000 0.491 273 A N 0.733 123.518 122.820 -0.058 0.000 1.917 273 A HA -0.207 4.113 4.320 0.000 0.000 0.219 273 A C 2.091 179.676 177.584 0.002 0.000 1.182 273 A CA 1.504 53.532 52.037 -0.015 0.000 0.633 273 A CB -0.402 18.695 19.000 0.162 0.000 0.819 273 A HN 0.469 nan 8.150 nan 0.000 0.448 274 K N -0.952 119.458 120.400 0.018 0.000 2.009 274 K HA -0.141 4.179 4.320 0.000 0.000 0.210 274 K C 2.082 178.700 176.600 0.030 0.000 1.049 274 K CA 1.599 57.904 56.287 0.030 0.000 0.929 274 K CB -0.561 31.943 32.500 0.006 0.000 0.714 274 K HN 0.410 nan 8.250 nan 0.000 0.440 275 G N -0.113 108.697 108.800 0.017 0.000 2.403 275 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 275 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 275 G C 1.471 176.504 174.900 0.222 0.000 1.154 275 G CA 0.779 45.929 45.100 0.084 0.000 0.784 275 G HN 0.308 nan 8.290 nan 0.000 0.538 276 S N 1.372 117.115 115.700 0.072 0.000 2.365 276 S HA -0.170 4.300 4.470 0.000 0.000 0.225 276 S C 2.304 177.013 174.600 0.182 0.000 1.039 276 S CA 1.321 59.531 58.200 0.017 0.000 1.033 276 S CB -0.288 62.359 63.200 -0.921 0.000 0.887 276 S HN 0.386 nan 8.310 nan 0.000 0.447 277 N N 0.323 119.109 118.700 0.143 0.000 2.188 277 N HA -0.064 4.676 4.740 0.000 0.000 0.184 277 N C 1.507 177.094 175.510 0.128 0.000 1.018 277 N CA 1.016 54.194 53.050 0.214 0.000 0.858 277 N CB -0.541 38.070 38.487 0.207 0.000 0.989 277 N HN 0.537 nan 8.380 nan 0.000 0.426 278 Y N 0.149 120.396 120.300 -0.087 0.000 2.097 278 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 278 Y C 1.910 177.596 175.900 -0.357 0.000 1.152 278 Y CA 1.877 59.808 58.100 -0.282 0.000 1.136 278 Y CB -0.509 37.655 38.460 -0.494 0.000 0.975 278 Y HN 0.042 nan 8.280 nan 0.000 0.498 279 W N 0.138 121.442 121.300 0.006 0.000 2.418 279 W HA -0.016 4.644 4.660 0.000 0.000 0.292 279 W C 2.764 179.136 176.519 -0.244 0.000 1.213 279 W CA 1.183 58.322 57.345 -0.344 0.000 1.283 279 W CB -0.440 28.393 29.460 -1.045 0.000 1.119 279 W HN -0.103 nan 8.180 nan 0.000 0.542 280 R N 0.933 121.537 120.500 0.174 0.000 2.081 280 R HA -0.179 4.161 4.340 0.000 0.000 0.235 280 R C 1.837 178.219 176.300 0.137 0.000 1.131 280 R CA 1.897 58.131 56.100 0.222 0.000 0.960 280 R CB -0.499 29.992 30.300 0.319 0.000 0.856 280 R HN 0.083 nan 8.270 nan 0.000 0.436 281 N N 0.599 119.362 118.700 0.106 0.000 2.149 281 N HA -0.162 4.579 4.740 0.000 0.000 0.188 281 N C 1.705 177.254 175.510 0.065 0.000 1.019 281 N CA 1.342 54.472 53.050 0.133 0.000 0.857 281 N CB -0.197 38.339 38.487 0.081 0.000 0.997 281 N HN 0.317 nan 8.380 nan 0.000 0.426 282 R N 0.307 120.796 120.500 -0.019 0.000 2.073 282 R HA 0.066 4.406 4.340 0.000 0.000 0.229 282 R C 0.892 177.252 176.300 0.100 0.000 1.120 282 R CA 0.281 56.392 56.100 0.017 0.000 0.967 282 R CB -0.224 30.088 30.300 0.020 0.000 0.862 282 R HN -0.029 nan 8.270 nan 0.000 0.436 287 A N 0.758 123.392 122.820 -0.311 0.000 1.884 287 A HA -0.343 3.977 4.320 0.000 0.000 0.219 287 A C 1.928 179.308 177.584 -0.340 0.000 1.197 287 A CA 3.174 54.761 52.037 -0.750 0.000 0.637 287 A CB -0.535 17.507 19.000 -1.597 0.000 0.827 287 A HN 0.488 nan 8.150 nan 0.000 0.450 288 K N 0.133 120.316 120.400 -0.362 0.000 2.148 288 K HA -0.092 4.228 4.320 0.000 0.000 0.204 288 K C 1.966 178.521 176.600 -0.075 0.000 1.050 288 K CA 1.948 58.108 56.287 -0.212 0.000 0.942 288 K CB -0.264 32.046 32.500 -0.317 0.000 0.724 288 K HN 0.517 nan 8.250 nan 0.000 0.446 289 K N -0.998 119.360 120.400 -0.070 0.000 2.097 289 K HA -0.089 4.231 4.320 0.000 0.000 0.205 289 K C 1.699 178.209 176.600 -0.150 0.000 1.050 289 K CA 1.365 57.588 56.287 -0.106 0.000 0.938 289 K CB -0.142 32.272 32.500 -0.144 0.000 0.718 289 K HN 0.123 nan 8.250 nan 0.000 0.442 290 F N 1.004 120.973 119.950 0.032 0.000 2.234 290 F HA -0.048 4.479 4.527 0.000 0.000 0.296 290 F C 1.984 177.834 175.800 0.082 0.000 1.089 290 F CA 0.634 58.705 58.000 0.117 0.000 1.343 290 F CB -0.112 39.015 39.000 0.211 0.000 1.040 290 F HN -0.069 nan 8.300 nan 0.000 0.498 291 L N -0.202 121.162 121.223 0.235 0.000 2.012 291 L HA -0.246 4.095 4.340 0.000 0.000 0.210 291 L C 1.984 178.876 176.870 0.036 0.000 1.073 291 L CA 1.286 56.210 54.840 0.139 0.000 0.748 291 L CB -0.705 41.436 42.059 0.137 0.000 0.891 291 L HN 0.061 nan 8.230 nan 0.000 0.431 292 D N 0.343 120.747 120.400 0.006 0.000 2.221 292 D HA -0.150 4.490 4.640 0.000 0.000 0.204 292 D C 2.073 178.328 176.300 -0.074 0.000 0.982 292 D CA 1.389 55.372 54.000 -0.029 0.000 0.857 292 D CB -0.028 40.754 40.800 -0.030 0.000 0.934 292 D HN 0.325 nan 8.370 nan 0.000 0.475 293 A N -0.358 122.401 122.820 -0.102 0.000 2.239 293 A HA 0.330 4.650 4.320 0.000 0.000 0.209 293 A C 1.814 179.200 177.584 -0.330 0.000 1.171 293 A CA 1.273 53.196 52.037 -0.189 0.000 0.768 293 A CB -0.269 18.620 19.000 -0.185 0.000 0.790 293 A HN 0.281 nan 8.150 nan 0.000 0.478 294 G N -1.788 106.863 108.800 -0.249 0.000 2.159 294 G HA2 -0.189 3.771 3.960 0.000 0.000 0.227 294 G HA3 -0.189 3.771 3.960 0.000 0.000 0.227 294 G C 0.094 174.809 174.900 -0.309 0.000 0.986 294 G CA 0.195 45.144 45.100 -0.253 0.000 0.651 294 G HN 0.682 nan 8.290 nan 0.000 0.523 295 H N 0.375 119.322 119.070 -0.205 0.000 2.508 295 H HA 0.565 5.121 4.556 0.000 0.000 0.358 295 H C 0.111 175.351 175.328 -0.147 0.000 1.212 295 H CA 0.059 55.877 56.048 -0.383 0.000 1.356 295 H CB 0.939 30.018 29.762 -1.139 0.000 1.525 295 H HN 0.086 nan 8.280 nan 0.000 0.578 296 K N 1.619 122.094 120.400 0.126 0.000 2.463 296 K HA 0.460 4.780 4.320 0.000 0.000 0.255 296 K C -1.208 175.608 176.600 0.360 0.000 0.942 296 K CA -0.808 55.612 56.287 0.222 0.000 0.814 296 K CB 2.249 34.842 32.500 0.155 0.000 1.122 296 K HN 0.310 nan 8.250 nan 0.000 0.425 297 L N 2.048 123.435 121.223 0.273 0.000 2.700 297 L HA 0.354 4.694 4.340 0.000 0.000 0.255 297 L C -1.885 174.903 176.870 -0.136 0.000 0.933 297 L CA -0.418 54.458 54.840 0.060 0.000 0.920 297 L CB 2.001 44.079 42.059 0.031 0.000 1.472 297 L HN 0.437 nan 8.230 nan 0.000 0.426 298 N N 2.502 121.049 118.700 -0.256 0.000 2.508 298 N HA 0.730 5.470 4.740 0.000 0.000 0.285 298 N C -1.420 173.770 175.510 -0.532 0.000 1.144 298 N CA 0.065 52.995 53.050 -0.199 0.000 0.978 298 N CB 0.944 39.396 38.487 -0.059 0.000 1.180 298 N HN 0.406 nan 8.380 nan 0.000 0.484 299 F N -0.046 119.897 119.950 -0.011 0.000 2.588 299 F HA 0.807 5.334 4.527 0.000 0.000 0.314 299 F C 0.165 175.919 175.800 -0.075 0.000 1.069 299 F CA -0.881 57.095 58.000 -0.040 0.000 0.931 299 F CB 1.871 40.868 39.000 -0.005 0.000 1.260 299 F HN 0.438 nan 8.300 nan 0.000 0.465 300 A N 0.583 123.446 122.820 0.072 0.000 2.612 300 A HA 0.796 5.117 4.320 0.000 0.000 0.293 300 A C -1.640 175.922 177.584 -0.035 0.000 1.075 300 A CA -0.772 51.248 52.037 -0.029 0.000 0.680 300 A CB 1.394 20.290 19.000 -0.173 0.000 1.279 300 A HN 1.111 nan 8.150 nan 0.000 0.411 301 V N -1.819 118.098 119.914 0.005 0.000 2.667 301 V HA 1.014 5.134 4.120 0.000 0.000 0.308 301 V C -0.010 176.043 176.094 -0.069 0.000 1.048 301 V CA -0.181 62.122 62.300 0.005 0.000 0.928 301 V CB 1.088 33.022 31.823 0.185 0.000 1.004 301 V HN 2.411 nan 8.190 nan 0.000 0.444 302 A N 2.241 124.928 122.820 -0.221 0.000 2.520 302 A HA 0.771 5.091 4.320 0.000 0.000 0.298 302 A C -0.225 177.367 177.584 0.014 0.000 1.051 302 A CA -0.137 51.840 52.037 -0.101 0.000 0.690 302 A CB 1.670 20.402 19.000 -0.446 0.000 1.281 302 A HN 1.638 nan 8.150 nan 0.000 0.402 303 S N 0.501 116.352 115.700 0.251 0.000 2.525 303 S HA 0.069 4.539 4.470 0.000 0.000 0.285 303 S C 1.263 176.024 174.600 0.268 0.000 1.283 303 S CA 0.168 58.456 58.200 0.147 0.000 1.072 303 S CB 0.166 63.448 63.200 0.137 0.000 0.867 303 S HN 0.783 nan 8.310 nan 0.000 0.492 304 R N 3.682 124.274 120.500 0.153 0.000 2.189 304 R HA -0.012 4.328 4.340 0.000 0.000 0.223 304 R C 1.633 177.985 176.300 0.087 0.000 1.092 304 R CA 0.942 57.143 56.100 0.168 0.000 0.989 304 R CB -0.006 30.340 30.300 0.076 0.000 0.876 304 R HN 0.530 nan 8.270 nan 0.000 0.457 305 K N -0.401 120.027 120.400 0.046 0.000 1.995 305 K HA -0.016 4.304 4.320 0.000 0.000 0.207 305 K C 2.012 178.584 176.600 -0.046 0.000 1.041 305 K CA 1.893 58.176 56.287 -0.007 0.000 0.942 305 K CB -0.628 31.857 32.500 -0.025 0.000 0.731 305 K HN 0.121 nan 8.250 nan 0.000 0.439 306 T N 1.094 115.581 114.554 -0.112 0.000 2.759 306 T HA -0.098 4.252 4.350 0.000 0.000 0.269 306 T C 1.120 175.513 174.700 -0.512 0.000 1.042 306 T CA 1.200 63.075 62.100 -0.375 0.000 1.140 306 T CB -0.184 68.329 68.868 -0.591 0.000 0.864 306 T HN 0.051 nan 8.240 nan 0.000 0.455 307 F N 1.202 121.203 119.950 0.085 0.000 2.730 307 F HA 0.428 4.955 4.527 0.000 0.000 0.295 307 F C 1.931 177.779 175.800 0.079 0.000 1.143 307 F CA -0.775 57.302 58.000 0.129 0.000 1.367 307 F CB -0.611 38.546 39.000 0.262 0.000 0.970 307 F HN -0.031 nan 8.300 nan 0.000 0.514 308 S N -0.084 115.681 115.700 0.109 0.000 2.393 308 S HA -0.359 4.111 4.470 0.000 0.000 0.235 308 S C 2.325 176.972 174.600 0.078 0.000 1.061 308 S CA 2.167 60.397 58.200 0.051 0.000 1.129 308 S CB -0.555 62.657 63.200 0.019 0.000 1.011 308 S HN 0.609 nan 8.310 nan 0.000 0.436 309 H N 0.951 120.037 119.070 0.027 0.000 2.319 309 H HA -0.122 4.434 4.556 0.000 0.000 0.297 309 H C 2.203 177.554 175.328 0.039 0.000 1.097 309 H CA 2.275 58.340 56.048 0.028 0.000 1.285 309 H CB -0.511 29.275 29.762 0.041 0.000 1.368 309 H HN 0.416 nan 8.280 nan 0.000 0.495 310 E N 0.346 120.794 120.200 0.413 0.000 2.070 310 E HA -0.157 4.193 4.350 0.000 0.000 0.197 310 E C 2.792 179.477 176.600 0.141 0.000 1.004 310 E CA 1.567 58.167 56.400 0.335 0.000 0.805 310 E CB -0.292 29.652 29.700 0.407 0.000 0.744 310 E HN 0.478 nan 8.360 nan 0.000 0.451 311 L N 0.360 121.588 121.223 0.008 0.000 2.127 311 L HA -0.210 4.130 4.340 0.000 0.000 0.211 311 L C 2.493 179.331 176.870 -0.053 0.000 1.089 311 L CA 1.379 56.158 54.840 -0.101 0.000 0.757 311 L CB -0.630 41.283 42.059 -0.244 0.000 0.899 311 L HN 0.241 nan 8.230 nan 0.000 0.434 312 S N -1.370 114.269 115.700 -0.100 0.000 2.423 312 S HA -0.179 4.291 4.470 0.000 0.000 0.231 312 S C 1.507 176.025 174.600 -0.136 0.000 1.014 312 S CA 1.057 59.184 58.200 -0.122 0.000 0.965 312 S CB -0.379 62.728 63.200 -0.156 0.000 0.785 312 S HN 0.372 nan 8.310 nan 0.000 0.495 313 D N 0.832 121.100 120.400 -0.219 0.000 2.265 313 D HA -0.013 4.627 4.640 0.000 0.000 0.208 313 D C 0.518 176.538 176.300 -0.467 0.000 0.977 313 D CA 0.901 54.684 54.000 -0.361 0.000 0.871 313 D CB -0.253 40.196 40.800 -0.586 0.000 0.925 313 D HN 0.552 nan 8.370 nan 0.000 0.485 314 F N -0.874 118.965 119.950 -0.185 0.000 2.661 314 F HA 0.299 4.826 4.527 0.000 0.000 0.306 314 F C 1.853 177.137 175.800 -0.860 0.000 1.094 314 F CA -0.046 57.650 58.000 -0.507 0.000 1.254 314 F CB 0.441 39.234 39.000 -0.344 0.000 1.040 314 F HN -0.076 nan 8.300 nan 0.000 0.562 315 G N 1.168 109.773 108.800 -0.324 0.000 2.180 315 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 315 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 315 G C 0.367 175.176 174.900 -0.153 0.000 0.989 315 G CA 0.305 45.303 45.100 -0.170 0.000 0.692 315 G HN 0.318 nan 8.290 nan 0.000 0.526 316 L N -0.714 120.419 121.223 -0.150 0.000 2.456 316 L HA 0.730 5.070 4.340 0.000 0.000 0.257 316 L C 0.647 177.446 176.870 -0.117 0.000 1.162 316 L CA -0.591 54.163 54.840 -0.142 0.000 0.808 316 L CB 0.946 42.889 42.059 -0.192 0.000 1.136 316 L HN 0.151 nan 8.230 nan 0.000 0.466 317 E N -0.378 119.757 120.200 -0.109 0.000 2.320 317 E HA 0.352 4.702 4.350 0.000 0.000 0.264 317 E C -1.246 175.298 176.600 -0.092 0.000 0.923 317 E CA -0.492 55.856 56.400 -0.088 0.000 0.796 317 E CB 2.098 31.761 29.700 -0.063 0.000 1.262 317 E HN 0.369 nan 8.360 nan 0.000 0.428 318 S N 0.514 116.171 115.700 -0.072 0.000 2.513 318 S HA 0.548 5.019 4.470 0.000 0.000 0.276 318 S C -0.600 173.971 174.600 -0.048 0.000 1.254 318 S CA -0.199 57.965 58.200 -0.059 0.000 1.053 318 S CB 0.066 63.242 63.200 -0.041 0.000 0.958 318 S HN 0.526 nan 8.310 nan 0.000 0.491 319 T N 0.625 115.152 114.554 -0.045 0.000 2.812 319 T HA 0.715 5.065 4.350 0.000 0.000 0.294 319 T C 0.230 174.911 174.700 -0.032 0.000 1.159 319 T CA -0.342 61.736 62.100 -0.038 0.000 1.008 319 T CB 1.247 70.089 68.868 -0.043 0.000 1.289 319 T HN 0.507 nan 8.240 nan 0.000 0.514 320 A N 0.157 122.960 122.820 -0.028 0.000 2.337 320 A HA 0.633 4.953 4.320 0.000 0.000 0.227 320 A C 1.255 178.824 177.584 -0.026 0.000 1.259 320 A CA 0.039 52.063 52.037 -0.023 0.000 0.870 320 A CB -1.060 17.929 19.000 -0.018 0.000 0.927 320 A HN 1.295 nan 8.150 nan 0.000 0.497 321 G N 0.452 109.228 108.800 -0.040 0.000 2.474 321 G HA2 0.227 4.187 3.960 0.000 0.000 0.233 321 G HA3 0.227 4.187 3.960 0.000 0.000 0.233 321 G C 0.672 175.523 174.900 -0.082 0.000 1.278 321 G CA 0.413 45.479 45.100 -0.057 0.000 0.861 321 G HN 0.679 nan 8.290 nan 0.000 0.567 322 E N 1.331 121.477 120.200 -0.090 0.000 2.318 322 E HA 0.005 4.356 4.350 0.000 0.000 0.193 322 E C 0.597 176.871 176.600 -0.543 0.000 0.998 322 E CA -0.056 56.262 56.400 -0.137 0.000 0.859 322 E CB 0.071 29.806 29.700 0.059 0.000 0.812 322 E HN 0.476 nan 8.360 nan 0.000 0.492 323 I N 3.495 123.769 120.570 -0.493 0.000 2.452 323 I HA 0.144 4.315 4.170 0.000 0.000 0.287 323 I C -2.146 173.542 176.117 -0.715 0.000 1.079 323 I CA -2.283 58.527 61.300 -0.816 0.000 1.387 323 I CB 0.653 38.449 38.000 -0.341 0.000 1.404 323 I HN -0.062 nan 8.210 nan 0.000 0.522 324 P HA 0.084 nan 4.420 nan 0.000 0.271 324 P C -0.712 176.400 177.300 -0.314 0.000 1.218 324 P CA -0.234 62.480 63.100 -0.643 0.000 0.780 324 P CB 0.660 31.742 31.700 -1.030 0.000 0.901 325 V N 0.510 120.356 119.914 -0.113 0.000 2.975 325 V HA 0.775 4.895 4.120 0.000 0.000 0.318 325 V C -0.526 175.576 176.094 0.012 0.000 1.077 325 V CA -0.850 61.414 62.300 -0.060 0.000 1.000 325 V CB 2.076 33.840 31.823 -0.098 0.000 1.066 325 V HN 0.216 nan 8.190 nan 0.000 0.452 326 V N 1.372 121.228 119.914 -0.098 0.000 2.733 326 V HA 0.929 5.049 4.120 0.000 0.000 0.306 326 V C 0.014 175.905 176.094 -0.338 0.000 1.084 326 V CA 0.156 62.366 62.300 -0.150 0.000 0.905 326 V CB 1.475 33.197 31.823 -0.168 0.000 1.010 326 V HN 1.552 nan 8.190 nan 0.000 0.424 327 A N 5.000 127.628 122.820 -0.320 0.000 2.515 327 A HA 0.938 5.259 4.320 0.000 0.000 0.298 327 A C -1.340 176.062 177.584 -0.304 0.000 1.059 327 A CA -0.485 51.238 52.037 -0.523 0.000 0.698 327 A CB 1.507 19.547 19.000 -1.600 0.000 1.289 327 A HN 0.723 nan 8.150 nan 0.000 0.404 328 I N 1.112 121.663 120.570 -0.031 0.000 2.441 328 I HA 0.556 4.726 4.170 0.000 0.000 0.295 328 I C 0.229 176.455 176.117 0.182 0.000 0.994 328 I CA -0.518 60.765 61.300 -0.029 0.000 1.144 328 I CB 1.942 39.783 38.000 -0.265 0.000 1.314 328 I HN 0.719 nan 8.210 nan 0.000 0.445 329 R N 4.019 124.613 120.500 0.157 0.000 2.476 329 R HA 0.415 4.756 4.340 0.000 0.000 0.305 329 R C -0.474 175.901 176.300 0.124 0.000 0.965 329 R CA -0.448 55.781 56.100 0.215 0.000 0.867 329 R CB 1.606 32.068 30.300 0.270 0.000 1.176 329 R HN 0.812 nan 8.270 nan 0.000 0.447 330 T N 0.898 115.544 114.554 0.153 0.000 2.828 330 T HA 0.235 4.585 4.350 0.000 0.000 0.290 330 T C 1.565 176.322 174.700 0.094 0.000 1.019 330 T CA -0.105 62.086 62.100 0.151 0.000 1.031 330 T CB 1.590 70.589 68.868 0.219 0.000 1.001 330 T HN 0.631 nan 8.240 nan 0.000 0.531 331 A N 1.802 124.672 122.820 0.083 0.000 1.958 331 A HA -0.150 4.170 4.320 0.000 0.000 0.221 331 A C 2.154 179.771 177.584 0.054 0.000 1.178 331 A CA 1.911 53.985 52.037 0.062 0.000 0.642 331 A CB -0.773 18.264 19.000 0.062 0.000 0.816 331 A HN 0.918 nan 8.150 nan 0.000 0.453 332 K N -0.616 119.822 120.400 0.062 0.000 2.458 332 K HA 0.203 4.523 4.320 0.000 0.000 0.194 332 K C 0.864 177.482 176.600 0.030 0.000 1.024 332 K CA 1.057 57.371 56.287 0.046 0.000 1.108 332 K CB -0.779 31.749 32.500 0.048 0.000 0.846 332 K HN 1.143 nan 8.250 nan 0.000 0.518 333 G N 1.696 110.515 108.800 0.032 0.000 2.141 333 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 333 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 333 G C -0.329 174.554 174.900 -0.027 0.000 0.982 333 G CA 0.417 45.519 45.100 0.003 0.000 0.662 333 G HN 0.708 nan 8.290 nan 0.000 0.527 334 E N 0.302 120.489 120.200 -0.021 0.000 2.277 334 E HA 0.683 5.033 4.350 0.000 0.000 0.274 334 E C -0.285 176.199 176.600 -0.193 0.000 1.022 334 E CA -0.795 55.522 56.400 -0.138 0.000 0.853 334 E CB 1.187 30.782 29.700 -0.174 0.000 1.086 334 E HN 0.292 nan 8.360 nan 0.000 0.397 335 K N 2.473 122.674 120.400 -0.331 0.000 2.324 335 K HA 0.436 4.756 4.320 0.000 0.000 0.253 335 K C -1.380 174.991 176.600 -0.382 0.000 0.932 335 K CA -0.686 55.556 56.287 -0.075 0.000 0.799 335 K CB 1.319 33.896 32.500 0.129 0.000 1.154 335 K HN 0.375 nan 8.250 nan 0.000 0.425 336 F N 1.369 121.500 119.950 0.302 0.000 2.507 336 F HA 0.377 4.904 4.527 0.000 0.000 0.328 336 F C -0.037 175.965 175.800 0.337 0.000 1.136 336 F CA -0.905 57.267 58.000 0.288 0.000 0.930 336 F CB 1.516 40.612 39.000 0.161 0.000 1.166 336 F HN 0.111 nan 8.300 nan 0.000 0.436 340 E N 2.213 122.386 120.200 -0.044 0.000 2.349 340 E HA 0.188 4.538 4.350 0.000 0.000 0.265 340 E C -0.156 176.424 176.600 -0.033 0.000 1.064 340 E CA -0.356 56.029 56.400 -0.026 0.000 0.886 340 E CB 0.886 30.576 29.700 -0.017 0.000 1.036 340 E HN -0.010 nan 8.360 nan 0.000 0.413 341 E N 1.377 121.575 120.200 -0.003 0.000 2.502 341 E HA -0.090 4.260 4.350 0.000 0.000 0.261 341 E C -0.582 176.057 176.600 0.065 0.000 0.974 341 E CA 0.437 56.853 56.400 0.028 0.000 0.936 341 E CB 0.314 30.038 29.700 0.040 0.000 0.926 341 E HN 0.369 nan 8.360 nan 0.000 0.459 342 F N 3.091 122.999 119.950 -0.070 0.000 2.519 342 F HA -0.054 4.473 4.527 0.000 0.000 0.375 342 F C 0.741 176.577 175.800 0.061 0.000 1.084 342 F CA -0.308 57.669 58.000 -0.038 0.000 1.147 342 F CB 0.308 39.237 39.000 -0.118 0.000 1.088 342 F HN 0.178 nan 8.300 nan 0.000 0.555 343 S N 5.766 121.509 115.700 0.071 0.000 2.565 343 S HA 0.319 4.789 4.470 0.000 0.000 0.274 343 S C 1.141 175.912 174.600 0.285 0.000 1.309 343 S CA -0.881 57.414 58.200 0.159 0.000 1.043 343 S CB 1.661 64.880 63.200 0.032 0.000 0.939 343 S HN 0.855 nan 8.310 nan 0.000 0.504 344 R N 0.886 121.595 120.500 0.349 0.000 2.193 344 R HA -0.088 4.252 4.340 0.000 0.000 0.229 344 R C 0.955 177.324 176.300 0.115 0.000 1.110 344 R CA 1.519 57.812 56.100 0.322 0.000 0.988 344 R CB -0.393 30.052 30.300 0.243 0.000 0.871 344 R HN 0.888 nan 8.270 nan 0.000 0.458 345 D N -0.854 119.586 120.400 0.067 0.000 2.349 345 D HA 0.002 4.642 4.640 0.000 0.000 0.224 345 D C 1.170 177.455 176.300 -0.024 0.000 1.029 345 D CA 0.794 54.799 54.000 0.008 0.000 0.879 345 D CB -0.060 40.746 40.800 0.010 0.000 0.906 345 D HN 0.223 nan 8.370 nan 0.000 0.528 346 G N 0.886 109.647 108.800 -0.064 0.000 2.196 346 G HA2 -0.451 3.509 3.960 0.000 0.000 0.268 346 G HA3 -0.451 3.509 3.960 0.000 0.000 0.268 346 G C 1.139 175.947 174.900 -0.154 0.000 0.975 346 G CA 0.783 45.778 45.100 -0.176 0.000 0.648 346 G HN 0.482 nan 8.290 nan 0.000 0.538 347 K N 0.178 120.522 120.400 -0.093 0.000 2.148 347 K HA 0.200 4.520 4.320 0.000 0.000 0.204 347 K C 2.979 179.545 176.600 -0.058 0.000 1.050 347 K CA 1.214 57.474 56.287 -0.043 0.000 0.942 347 K CB -0.211 32.281 32.500 -0.013 0.000 0.724 347 K HN 0.524 nan 8.250 nan 0.000 0.446 348 A N 1.559 124.299 122.820 -0.134 0.000 1.877 348 A HA -0.163 4.157 4.320 0.000 0.000 0.216 348 A C 2.098 179.617 177.584 -0.109 0.000 1.186 348 A CA 1.124 53.089 52.037 -0.120 0.000 0.620 348 A CB -0.527 18.374 19.000 -0.164 0.000 0.822 348 A HN 0.206 nan 8.150 nan 0.000 0.443 349 L N 0.197 121.267 121.223 -0.255 0.000 2.012 349 L HA -0.179 4.161 4.340 0.000 0.000 0.210 349 L C 2.288 179.182 176.870 0.041 0.000 1.073 349 L CA 2.713 57.474 54.840 -0.132 0.000 0.748 349 L CB -0.858 41.029 42.059 -0.287 0.000 0.891 349 L HN 0.626 nan 8.230 nan 0.000 0.431 350 E N -0.696 119.547 120.200 0.071 0.000 2.086 350 E HA -0.304 4.046 4.350 0.000 0.000 0.200 350 E C 2.319 179.052 176.600 0.223 0.000 1.012 350 E CA 1.778 58.325 56.400 0.245 0.000 0.812 350 E CB -0.083 29.748 29.700 0.218 0.000 0.743 350 E HN 0.485 nan 8.360 nan 0.000 0.453 351 R N -0.605 119.977 120.500 0.137 0.000 2.081 351 R HA -0.141 4.199 4.340 0.000 0.000 0.235 351 R C 2.383 178.748 176.300 0.108 0.000 1.131 351 R CA 1.371 57.544 56.100 0.122 0.000 0.960 351 R CB -0.539 29.814 30.300 0.089 0.000 0.856 351 R HN 0.252 nan 8.270 nan 0.000 0.436 352 F N 1.691 121.609 119.950 -0.053 0.000 2.091 352 F HA -0.201 4.326 4.527 0.000 0.000 0.299 352 F C 1.890 177.594 175.800 -0.160 0.000 1.103 352 F CA 1.494 59.440 58.000 -0.091 0.000 1.228 352 F CB -0.281 38.658 39.000 -0.102 0.000 0.984 352 F HN -0.087 nan 8.300 nan 0.000 0.477 353 L N -0.358 120.674 121.223 -0.318 0.000 2.093 353 L HA -0.195 4.146 4.340 0.000 0.000 0.208 353 L C 2.517 179.129 176.870 -0.430 0.000 1.085 353 L CA 1.455 55.907 54.840 -0.647 0.000 0.755 353 L CB -0.640 40.795 42.059 -1.040 0.000 0.904 353 L HN 0.216 nan 8.230 nan 0.000 0.435 354 Q N 0.250 120.009 119.800 -0.068 0.000 2.079 354 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 354 Q C 1.721 177.721 176.000 -0.001 0.000 0.974 354 Q CA 1.799 57.722 55.803 0.199 0.000 0.840 354 Q CB -0.083 28.830 28.738 0.292 0.000 0.898 354 Q HN 0.357 nan 8.270 nan 0.000 0.430 355 D N -0.900 119.446 120.400 -0.089 0.000 2.123 355 D HA -0.185 4.455 4.640 0.000 0.000 0.196 355 D C 1.595 177.702 176.300 -0.322 0.000 0.992 355 D CA 1.257 55.164 54.000 -0.155 0.000 0.833 355 D CB -0.491 40.239 40.800 -0.116 0.000 0.954 355 D HN 0.353 nan 8.370 nan 0.000 0.455 356 Y N 0.834 120.730 120.300 -0.674 0.000 2.070 356 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 356 Y C 2.061 177.527 175.900 -0.724 0.000 1.148 356 Y CA 1.588 59.126 58.100 -0.937 0.000 1.125 356 Y CB -0.749 36.939 38.460 -1.287 0.000 0.975 356 Y HN -0.142 nan 8.280 nan 0.000 0.492 357 F N 0.589 120.209 119.950 -0.550 0.000 2.293 357 F HA -0.124 4.403 4.527 0.000 0.000 0.300 357 F C 1.976 177.573 175.800 -0.337 0.000 1.086 357 F CA 1.524 59.210 58.000 -0.523 0.000 1.375 357 F CB -0.612 38.078 39.000 -0.517 0.000 1.045 357 F HN 0.101 nan 8.300 nan 0.000 0.516 358 D N -0.540 119.796 120.400 -0.107 0.000 2.347 358 D HA 0.090 4.730 4.640 0.000 0.000 0.215 358 D C 1.997 178.217 176.300 -0.133 0.000 0.976 358 D CA 1.097 55.056 54.000 -0.069 0.000 0.884 358 D CB -0.344 40.437 40.800 -0.032 0.000 0.915 358 D HN 0.278 nan 8.370 nan 0.000 0.526 359 G N 1.260 109.902 108.800 -0.263 0.000 2.198 359 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 359 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 359 G C 0.688 175.489 174.900 -0.164 0.000 1.042 359 G CA -0.043 44.908 45.100 -0.248 0.000 0.791 359 G HN 0.254 nan 8.290 nan 0.000 0.502 360 N N -0.427 118.170 118.700 -0.172 0.000 2.214 360 N HA 0.234 4.974 4.740 0.000 0.000 0.214 360 N C 0.472 175.947 175.510 -0.060 0.000 1.132 360 N CA 0.137 53.135 53.050 -0.086 0.000 0.856 360 N CB 0.242 38.694 38.487 -0.059 0.000 1.020 360 N HN 0.488 nan 8.380 nan 0.000 0.509 361 L N 1.277 122.437 121.223 -0.105 0.000 2.317 361 L HA 0.375 4.715 4.340 0.000 0.000 0.281 361 L C 0.343 177.345 176.870 0.219 0.000 1.024 361 L CA -0.715 54.145 54.840 0.033 0.000 0.810 361 L CB 1.846 43.881 42.059 -0.039 0.000 1.240 361 L HN -0.291 nan 8.230 nan 0.000 0.427 362 K N 3.806 124.350 120.400 0.240 0.000 2.368 362 K HA 0.180 4.500 4.320 0.000 0.000 0.282 362 K C -0.223 176.587 176.600 0.350 0.000 1.035 362 K CA -0.624 55.809 56.287 0.243 0.000 0.973 362 K CB 0.572 33.165 32.500 0.155 0.000 0.957 362 K HN 0.445 nan 8.250 nan 0.000 0.474 363 R N 2.583 123.229 120.500 0.243 0.000 2.539 363 R HA 0.043 4.383 4.340 0.000 0.000 0.275 363 R C -0.379 175.920 176.300 -0.001 0.000 1.077 363 R CA -0.422 55.631 56.100 -0.079 0.000 1.097 363 R CB -0.032 30.077 30.300 -0.318 0.000 1.018 363 R HN 0.549 nan 8.270 nan 0.000 0.483 364 Y N 2.473 122.700 120.300 -0.122 0.000 2.359 364 Y HA 0.248 4.798 4.550 0.000 0.000 0.330 364 Y C -0.379 175.475 175.900 -0.076 0.000 1.143 364 Y CA -0.199 57.877 58.100 -0.040 0.000 1.318 364 Y CB 0.683 39.156 38.460 0.022 0.000 1.234 364 Y HN 0.512 nan 8.280 nan 0.000 0.522 365 L N 0.000 120.660 121.223 -0.938 0.000 2.949 365 L HA 0.000 4.340 4.340 0.000 0.000 0.249 365 L CA 0.000 54.396 54.840 -0.739 0.000 0.813 365 L CB 0.000 41.829 42.059 -0.384 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502