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 3f79_1_C DATA FIRST_RESID 147 DATA SEQUENCE ASLNLLQEDQ NAGRQVQXNX LPVTPWSIEG LEFSHRIIPS LYLSGDFVDY DATA SEQUENCE FRVDERRVAF YLADVSGHGA SSAFVTVLLK FXTTRLLYEX XXXXXXPEFK DATA SEQUENCE PSEVLAHINR GLINTKLGKH VTXLGGVIDL EKNSLTYSIG GHLPLPVLFV DATA SEQUENCE EGQAGYLEGR GXXVGLFDDA TYDDRVXELP PSFSLSLFSD GILDVLPGAX DATA SEQUENCE LKEKEASLPE QVAAAGGTLD GLRQVFGXXX XXXXPDDIAL LVLSRN 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.584 177.584 0.000 0.000 1.274 147 A CA 0.000 52.038 52.037 0.001 0.000 0.836 147 A CB 0.000 19.002 19.000 0.004 0.000 0.831 148 S N -0.599 115.102 115.700 0.002 0.000 2.359 148 S HA -0.170 4.300 4.470 0.000 0.000 0.224 148 S C 1.902 176.503 174.600 0.002 0.000 1.035 148 S CA 2.159 60.360 58.200 0.003 0.000 1.018 148 S CB -0.616 62.587 63.200 0.005 0.000 0.876 148 S HN 1.442 nan 8.310 nan 0.000 0.448 149 L N 1.661 122.887 121.223 0.005 0.000 2.093 149 L HA -0.082 4.258 4.340 0.000 0.000 0.208 149 L C 2.362 179.230 176.870 -0.005 0.000 1.085 149 L CA 1.945 56.788 54.840 0.005 0.000 0.755 149 L CB -0.803 41.264 42.059 0.013 0.000 0.904 149 L HN 0.354 nan 8.230 nan 0.000 0.435 150 N N 0.518 119.214 118.700 -0.006 0.000 2.069 150 N HA -0.283 4.457 4.740 0.000 0.000 0.196 150 N C 1.763 177.258 175.510 -0.025 0.000 1.024 150 N CA 2.151 55.192 53.050 -0.015 0.000 0.869 150 N CB -0.415 38.066 38.487 -0.011 0.000 1.035 150 N HN 0.384 nan 8.380 nan 0.000 0.434 151 L N 0.537 121.749 121.223 -0.019 0.000 2.240 151 L HA 0.149 4.489 4.340 0.000 0.000 0.211 151 L C 2.028 178.883 176.870 -0.025 0.000 1.106 151 L CA 0.889 55.716 54.840 -0.022 0.000 0.793 151 L CB -0.445 41.606 42.059 -0.013 0.000 0.927 151 L HN 0.207 nan 8.230 nan 0.000 0.446 152 L N -1.352 119.860 121.223 -0.018 0.000 2.201 152 L HA -0.165 4.175 4.340 0.000 0.000 0.212 152 L C 2.427 179.274 176.870 -0.039 0.000 1.105 152 L CA 0.921 55.752 54.840 -0.015 0.000 0.775 152 L CB -0.441 41.619 42.059 0.002 0.000 0.913 152 L HN 0.351 nan 8.230 nan 0.000 0.440 153 Q N 0.197 119.961 119.800 -0.059 0.000 2.230 153 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 153 Q C 2.350 178.252 176.000 -0.162 0.000 0.963 153 Q CA 1.543 57.270 55.803 -0.127 0.000 0.866 153 Q CB 0.152 28.827 28.738 -0.105 0.000 0.931 153 Q HN 0.608 nan 8.270 nan 0.000 0.452 154 E N 0.356 120.497 120.200 -0.099 0.000 2.285 154 E HA -0.157 4.193 4.350 0.000 0.000 0.194 154 E C 1.267 177.821 176.600 -0.075 0.000 0.997 154 E CA 1.252 57.600 56.400 -0.087 0.000 0.845 154 E CB -0.336 29.331 29.700 -0.055 0.000 0.782 154 E HN 0.402 nan 8.360 nan 0.000 0.491 155 D N -0.588 119.775 120.400 -0.060 0.000 2.183 155 D HA -0.088 4.552 4.640 0.000 0.000 0.205 155 D C 2.053 178.325 176.300 -0.048 0.000 0.962 155 D CA 0.737 54.713 54.000 -0.040 0.000 0.849 155 D CB 0.148 40.938 40.800 -0.015 0.000 0.978 155 D HN 0.218 nan 8.370 nan 0.000 0.488 156 Q N 0.047 119.806 119.800 -0.070 0.000 2.230 156 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 156 Q C 1.694 177.622 176.000 -0.120 0.000 0.963 156 Q CA 0.531 56.292 55.803 -0.070 0.000 0.866 156 Q CB -0.299 28.404 28.738 -0.057 0.000 0.931 156 Q HN 0.286 nan 8.270 nan 0.000 0.452 157 N N 0.912 119.506 118.700 -0.177 0.000 2.149 157 N HA -0.133 4.608 4.740 0.000 0.000 0.188 157 N C 1.432 176.896 175.510 -0.077 0.000 1.019 157 N CA 1.557 54.508 53.050 -0.164 0.000 0.857 157 N CB -0.038 38.355 38.487 -0.156 0.000 0.997 157 N HN 0.214 nan 8.380 nan 0.000 0.426 158 A N -0.690 122.093 122.820 -0.061 0.000 1.975 158 A HA 0.216 4.536 4.320 0.000 0.000 0.215 158 A C 2.249 179.811 177.584 -0.036 0.000 1.170 158 A CA 1.238 53.251 52.037 -0.040 0.000 0.656 158 A CB -1.020 17.959 19.000 -0.035 0.000 0.821 158 A HN 0.382 nan 8.150 nan 0.000 0.449 159 G N -0.031 108.743 108.800 -0.043 0.000 2.432 159 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 159 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 159 G C 1.702 176.582 174.900 -0.033 0.000 1.135 159 G CA 1.015 46.080 45.100 -0.059 0.000 0.767 159 G HN 0.596 nan 8.290 nan 0.000 0.550 160 R N 0.004 120.503 120.500 -0.002 0.000 2.115 160 R HA 0.020 4.360 4.340 0.000 0.000 0.226 160 R C 2.805 179.116 176.300 0.020 0.000 1.100 160 R CA 1.790 57.909 56.100 0.033 0.000 0.980 160 R CB -0.525 29.822 30.300 0.079 0.000 0.875 160 R HN 0.399 nan 8.270 nan 0.000 0.445 161 Q N 0.771 120.573 119.800 0.002 0.000 2.084 161 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 161 Q C 2.203 178.203 176.000 0.001 0.000 0.978 161 Q CA 1.826 57.629 55.803 0.000 0.000 0.844 161 Q CB -1.187 27.545 28.738 -0.010 0.000 0.898 161 Q HN 0.341 nan 8.270 nan 0.000 0.426 162 V N 0.272 120.183 119.914 -0.006 0.000 2.626 162 V HA -0.144 3.976 4.120 0.000 0.000 0.252 162 V C 1.158 177.265 176.094 0.021 0.000 1.067 162 V CA 1.537 63.835 62.300 -0.003 0.000 1.081 162 V CB -0.287 31.523 31.823 -0.021 0.000 0.686 162 V HN 0.791 nan 8.190 nan 0.000 0.468 168 P HA 0.396 nan 4.420 nan 0.000 0.272 168 P C -0.637 176.702 177.300 0.066 0.000 1.248 168 P CA -0.457 62.566 63.100 -0.128 0.000 0.799 168 P CB 0.358 31.839 31.700 -0.364 0.000 0.997 169 V N -2.720 117.194 119.914 0.001 0.000 2.743 169 V HA 0.785 4.905 4.120 0.000 0.000 0.301 169 V C -0.074 176.081 176.094 0.102 0.000 1.057 169 V CA -0.415 61.886 62.300 0.001 0.000 1.006 169 V CB 1.000 32.756 31.823 -0.112 0.000 1.024 169 V HN 0.761 nan 8.190 nan 0.000 0.473 170 T N 0.890 115.440 114.554 -0.007 0.000 2.912 170 T HA 0.766 5.116 4.350 0.000 0.000 0.299 170 T C -2.854 171.837 174.700 -0.016 0.000 1.052 170 T CA -1.193 60.897 62.100 -0.017 0.000 0.996 170 T CB 1.271 69.983 68.868 -0.260 0.000 1.070 170 T HN 0.776 nan 8.240 nan 0.000 0.465 171 P HA 0.484 nan 4.420 nan 0.000 0.285 171 P C -1.733 175.683 177.300 0.193 0.000 1.259 171 P CA -0.386 62.750 63.100 0.060 0.000 0.794 171 P CB 0.487 32.189 31.700 0.004 0.000 0.940 172 W N 2.890 124.197 121.300 0.011 0.000 2.411 172 W HA 0.548 5.208 4.660 0.000 0.000 0.317 172 W C -0.856 175.655 176.519 -0.014 0.000 1.030 172 W CA -0.831 56.542 57.345 0.046 0.000 1.239 172 W CB 1.454 31.018 29.460 0.174 0.000 1.304 172 W HN 0.258 nan 8.180 nan 0.000 0.437 173 S N 5.920 121.582 115.700 -0.064 0.000 2.501 173 S HA 0.804 5.274 4.470 0.000 0.000 0.301 173 S C -1.486 172.901 174.600 -0.355 0.000 1.096 173 S CA -0.523 57.515 58.200 -0.270 0.000 1.063 173 S CB 0.892 64.002 63.200 -0.150 0.000 1.042 173 S HN 0.432 nan 8.310 nan 0.000 0.494 174 I N 3.024 123.357 120.570 -0.395 0.000 2.649 174 I HA 0.430 4.600 4.170 0.000 0.000 0.289 174 I C -0.450 175.528 176.117 -0.232 0.000 1.222 174 I CA 0.076 61.196 61.300 -0.301 0.000 1.046 174 I CB 1.509 39.271 38.000 -0.396 0.000 1.272 174 I HN 0.815 nan 8.210 nan 0.000 0.425 175 E N 5.191 125.301 120.200 -0.150 0.000 2.586 175 E HA -0.249 4.101 4.350 0.000 0.000 0.259 175 E C 0.969 177.484 176.600 -0.142 0.000 1.107 175 E CA 1.188 57.515 56.400 -0.123 0.000 0.754 175 E CB -1.696 27.937 29.700 -0.112 0.000 1.335 175 E HN 1.521 nan 8.360 nan 0.000 0.411 176 G N -0.623 108.084 108.800 -0.156 0.000 2.234 176 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 176 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 176 G C 0.274 175.036 174.900 -0.230 0.000 0.997 176 G CA 0.223 45.229 45.100 -0.157 0.000 0.623 176 G HN 0.236 nan 8.290 nan 0.000 0.514 177 L N 1.273 122.303 121.223 -0.322 0.000 2.281 177 L HA 0.554 4.894 4.340 0.000 0.000 0.285 177 L C 0.303 176.803 176.870 -0.618 0.000 1.074 177 L CA -0.339 54.189 54.840 -0.519 0.000 0.817 177 L CB 1.505 43.176 42.059 -0.646 0.000 1.168 177 L HN 0.285 nan 8.230 nan 0.000 0.434 178 E N 3.329 123.165 120.200 -0.606 0.000 2.114 178 E HA 0.355 4.705 4.350 0.000 0.000 0.266 178 E C -1.414 174.830 176.600 -0.593 0.000 0.896 178 E CA -0.641 55.471 56.400 -0.479 0.000 0.750 178 E CB 0.836 30.375 29.700 -0.269 0.000 1.121 178 E HN 0.232 nan 8.360 nan 0.000 0.413 179 F N 2.456 122.162 119.950 -0.407 0.000 2.415 179 F HA 0.355 4.882 4.527 0.000 0.000 0.348 179 F C 0.133 175.738 175.800 -0.326 0.000 1.119 179 F CA -0.544 57.113 58.000 -0.572 0.000 1.069 179 F CB 1.768 40.023 39.000 -1.242 0.000 1.124 179 F HN 0.270 nan 8.300 nan 0.000 0.472 180 S N 3.071 118.766 115.700 -0.009 0.000 2.614 180 S HA 0.530 5.000 4.470 0.000 0.000 0.275 180 S C -1.190 173.431 174.600 0.034 0.000 1.161 180 S CA -0.898 57.298 58.200 -0.007 0.000 0.969 180 S CB 1.357 64.514 63.200 -0.072 0.000 1.059 180 S HN 0.775 nan 8.310 nan 0.000 0.482 181 H N 0.814 119.943 119.070 0.097 0.000 2.710 181 H HA 0.814 5.370 4.556 0.000 0.000 0.361 181 H C -0.802 174.504 175.328 -0.037 0.000 1.175 181 H CA -1.123 54.935 56.048 0.017 0.000 1.206 181 H CB 1.680 31.457 29.762 0.024 0.000 1.750 181 H HN 0.669 nan 8.280 nan 0.000 0.553 182 R N 2.174 122.750 120.500 0.127 0.000 2.985 182 R HA 0.331 4.672 4.340 0.000 0.000 0.259 182 R C -1.891 174.440 176.300 0.051 0.000 1.815 182 R CA -0.209 55.925 56.100 0.055 0.000 1.278 182 R CB -0.277 29.994 30.300 -0.050 0.000 1.403 182 R HN 0.693 nan 8.270 nan 0.000 0.534 183 I N 4.975 125.590 120.570 0.074 0.000 2.315 183 I HA 0.392 4.562 4.170 0.000 0.000 0.291 183 I C -0.072 176.064 176.117 0.032 0.000 1.006 183 I CA -0.896 60.420 61.300 0.026 0.000 1.265 183 I CB 1.408 39.388 38.000 -0.033 0.000 1.387 183 I HN 0.406 nan 8.210 nan 0.000 0.475 184 I N 8.475 129.067 120.570 0.037 0.000 2.371 184 I HA 0.342 4.512 4.170 0.000 0.000 0.282 184 I C -2.235 173.885 176.117 0.006 0.000 1.031 184 I CA -2.499 58.819 61.300 0.029 0.000 1.180 184 I CB 0.655 38.684 38.000 0.049 0.000 1.336 184 I HN 0.176 nan 8.210 nan 0.000 0.467 185 P HA 0.166 nan 4.420 nan 0.000 0.271 185 P C 0.842 178.077 177.300 -0.107 0.000 1.218 185 P CA -0.010 63.069 63.100 -0.035 0.000 0.780 185 P CB 0.890 32.583 31.700 -0.011 0.000 0.901 186 S N 2.297 117.908 115.700 -0.149 0.000 2.412 186 S HA 0.057 4.527 4.470 0.000 0.000 0.223 186 S C 1.022 175.446 174.600 -0.293 0.000 1.048 186 S CA 0.411 58.476 58.200 -0.225 0.000 0.954 186 S CB -0.310 62.704 63.200 -0.310 0.000 0.840 186 S HN 0.342 nan 8.310 nan 0.000 0.503 187 L N 1.413 122.506 121.223 -0.216 0.000 3.100 187 L HA 0.393 4.733 4.340 0.000 0.000 0.259 187 L C -0.604 176.246 176.870 -0.033 0.000 1.316 187 L CA -0.363 54.372 54.840 -0.175 0.000 0.992 187 L CB -1.341 40.750 42.059 0.053 0.000 1.390 187 L HN 0.421 nan 8.230 nan 0.000 0.550 188 Y N -1.544 118.767 120.300 0.019 0.000 2.742 188 Y HA -0.390 4.161 4.550 0.000 0.000 0.485 188 Y C 0.867 176.778 175.900 0.017 0.000 1.119 188 Y CA 1.174 59.284 58.100 0.016 0.000 2.917 188 Y CB -1.348 37.121 38.460 0.015 0.000 0.951 188 Y HN 0.141 nan 8.280 nan 0.000 0.562 189 L N 2.502 123.833 121.223 0.181 0.000 2.290 189 L HA 0.459 4.799 4.340 0.000 0.000 0.284 189 L C 0.473 177.400 176.870 0.095 0.000 1.078 189 L CA 0.056 54.956 54.840 0.100 0.000 0.815 189 L CB 1.167 43.264 42.059 0.063 0.000 1.162 189 L HN 0.371 nan 8.230 nan 0.000 0.435 190 S N 0.944 116.693 115.700 0.082 0.000 2.621 190 S HA 0.560 5.030 4.470 0.000 0.000 0.302 190 S C 0.642 175.308 174.600 0.110 0.000 1.093 190 S CA -0.250 58.006 58.200 0.094 0.000 1.017 190 S CB 1.914 65.157 63.200 0.070 0.000 1.077 190 S HN 0.680 nan 8.310 nan 0.000 0.517 191 G N -0.267 108.607 108.800 0.124 0.000 2.986 191 G HA2 0.211 4.171 3.960 0.000 0.000 0.213 191 G HA3 0.211 4.171 3.960 0.000 0.000 0.213 191 G C -0.584 174.399 174.900 0.138 0.000 1.156 191 G CA -0.252 44.917 45.100 0.116 0.000 0.763 191 G HN 0.670 nan 8.290 nan 0.000 0.547 192 D N 0.062 120.544 120.400 0.137 0.000 2.295 192 D HA 0.465 5.105 4.640 0.000 0.000 0.248 192 D C -1.282 175.119 176.300 0.169 0.000 1.154 192 D CA -0.134 53.950 54.000 0.141 0.000 0.857 192 D CB 1.542 42.400 40.800 0.097 0.000 1.117 192 D HN 0.060 nan 8.370 nan 0.000 0.468 193 F N 2.720 122.687 119.950 0.028 0.000 2.536 193 F HA 0.418 4.946 4.527 0.000 0.000 0.322 193 F C -1.112 174.629 175.800 -0.097 0.000 1.144 193 F CA -0.982 57.006 58.000 -0.021 0.000 0.924 193 F CB 1.362 40.392 39.000 0.049 0.000 1.181 193 F HN 0.115 nan 8.300 nan 0.000 0.438 194 V N 5.693 125.233 119.914 -0.623 0.000 2.513 194 V HA 0.674 4.794 4.120 0.000 0.000 0.299 194 V C -1.696 173.873 176.094 -0.875 0.000 1.035 194 V CA -0.016 61.921 62.300 -0.606 0.000 0.889 194 V CB 1.706 33.271 31.823 -0.431 0.000 0.988 194 V HN 0.807 nan 8.190 nan 0.000 0.440 195 D N 4.368 124.244 120.400 -0.873 0.000 2.947 195 D HA 0.505 5.145 4.640 0.000 0.000 0.224 195 D C -1.695 174.321 176.300 -0.474 0.000 1.230 195 D CA -0.089 53.516 54.000 -0.658 0.000 0.871 195 D CB 1.880 42.549 40.800 -0.219 0.000 1.671 195 D HN 0.641 nan 8.370 nan 0.000 0.507 196 Y N 1.054 121.266 120.300 -0.146 0.000 2.433 196 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 196 Y C -1.322 174.589 175.900 0.017 0.000 1.026 196 Y CA -1.404 56.522 58.100 -0.291 0.000 1.037 196 Y CB 0.912 39.022 38.460 -0.583 0.000 1.245 196 Y HN 0.164 nan 8.280 nan 0.000 0.443 197 F N 0.316 120.419 119.950 0.255 0.000 2.613 197 F HA 0.714 5.241 4.527 0.000 0.000 0.314 197 F C -0.599 175.316 175.800 0.191 0.000 1.075 197 F CA -1.818 56.353 58.000 0.286 0.000 0.945 197 F CB 1.562 40.683 39.000 0.201 0.000 1.310 197 F HN 0.707 nan 8.300 nan 0.000 0.467 198 R N 1.032 121.808 120.500 0.461 0.000 2.490 198 R HA 0.643 4.983 4.340 0.000 0.000 0.280 198 R C -1.713 174.747 176.300 0.266 0.000 1.077 198 R CA -0.328 55.932 56.100 0.267 0.000 1.065 198 R CB 1.307 31.760 30.300 0.255 0.000 1.003 198 R HN 0.748 nan 8.270 nan 0.000 0.470 199 V N 5.019 125.020 119.914 0.145 0.000 2.383 199 V HA 0.113 4.233 4.120 0.000 0.000 0.261 199 V C -0.007 176.112 176.094 0.041 0.000 0.987 199 V CA 0.405 62.764 62.300 0.098 0.000 0.853 199 V CB 0.279 32.127 31.823 0.043 0.000 1.095 199 V HN 1.126 nan 8.190 nan 0.000 0.461 200 D N 2.142 122.572 120.400 0.051 0.000 2.876 200 D HA -0.207 4.433 4.640 0.000 0.000 0.196 200 D C 0.043 176.357 176.300 0.024 0.000 1.014 200 D CA 1.853 55.870 54.000 0.028 0.000 1.012 200 D CB -0.843 39.961 40.800 0.007 0.000 1.080 200 D HN 0.894 nan 8.370 nan 0.000 0.438 201 E N -2.281 117.936 120.200 0.028 0.000 8.027 201 E HA -0.173 4.178 4.350 0.000 0.000 0.470 201 E C 0.319 176.917 176.600 -0.003 0.000 0.808 201 E CA 0.472 56.880 56.400 0.014 0.000 1.520 201 E CB -0.469 29.240 29.700 0.016 0.000 0.979 201 E HN 0.235 nan 8.360 nan 0.000 0.262 202 R N 0.127 120.618 120.500 -0.014 0.000 3.840 202 R HA -0.202 4.138 4.340 0.000 0.000 0.464 202 R C -0.866 175.419 176.300 -0.024 0.000 0.986 202 R CA 2.129 58.216 56.100 -0.021 0.000 1.305 202 R CB -0.643 29.648 30.300 -0.015 0.000 1.950 202 R HN 0.596 nan 8.270 nan 0.000 0.526 203 R N -0.734 119.751 120.500 -0.024 0.000 2.739 203 R HA 0.687 5.027 4.340 0.000 0.000 0.271 203 R C -1.011 175.275 176.300 -0.023 0.000 1.010 203 R CA -0.583 55.496 56.100 -0.036 0.000 0.897 203 R CB 2.679 32.939 30.300 -0.066 0.000 1.236 203 R HN -0.053 nan 8.270 nan 0.000 0.466 204 V N 0.606 120.506 119.914 -0.024 0.000 2.817 204 V HA 0.563 4.683 4.120 0.000 0.000 0.303 204 V C -1.058 175.005 176.094 -0.051 0.000 1.151 204 V CA -0.922 61.375 62.300 -0.005 0.000 0.929 204 V CB 1.991 33.871 31.823 0.095 0.000 1.030 204 V HN 0.953 nan 8.190 nan 0.000 0.427 205 A N 4.676 127.351 122.820 -0.242 0.000 2.337 205 A HA 1.069 5.389 4.320 0.000 0.000 0.329 205 A C -1.020 176.309 177.584 -0.425 0.000 1.146 205 A CA -0.459 51.336 52.037 -0.403 0.000 0.800 205 A CB 1.182 19.855 19.000 -0.544 0.000 1.220 205 A HN 1.489 nan 8.150 nan 0.000 0.472 206 F N -0.217 119.545 119.950 -0.313 0.000 2.654 206 F HA 0.810 5.337 4.527 0.000 0.000 0.308 206 F C -1.136 174.673 175.800 0.015 0.000 1.108 206 F CA -1.300 56.537 58.000 -0.271 0.000 0.957 206 F CB 1.078 39.813 39.000 -0.442 0.000 1.309 206 F HN 0.838 nan 8.300 nan 0.000 0.446 207 Y N 1.374 121.720 120.300 0.075 0.000 2.592 207 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 207 Y C -2.601 173.382 175.900 0.138 0.000 1.136 207 Y CA -1.667 56.473 58.100 0.067 0.000 1.042 207 Y CB 1.559 40.027 38.460 0.014 0.000 1.325 207 Y HN 0.920 nan 8.280 nan 0.000 0.457 208 L N 3.402 124.794 121.223 0.281 0.000 2.343 208 L HA 0.955 5.295 4.340 0.000 0.000 0.278 208 L C -0.925 176.123 176.870 0.297 0.000 0.996 208 L CA -0.714 54.241 54.840 0.192 0.000 0.831 208 L CB 1.176 43.317 42.059 0.137 0.000 1.232 208 L HN 0.996 nan 8.230 nan 0.000 0.413 209 A N 3.152 126.172 122.820 0.334 0.000 2.340 209 A HA 0.723 5.043 4.320 0.000 0.000 0.331 209 A C -1.304 176.410 177.584 0.218 0.000 1.140 209 A CA -0.495 51.726 52.037 0.306 0.000 0.801 209 A CB 1.116 20.348 19.000 0.386 0.000 1.234 209 A HN 0.628 nan 8.150 nan 0.000 0.469 210 D N 1.716 122.218 120.400 0.169 0.000 2.421 210 D HA 0.433 5.073 4.640 0.000 0.000 0.254 210 D C -0.612 175.729 176.300 0.068 0.000 1.238 210 D CA -0.110 53.968 54.000 0.129 0.000 0.919 210 D CB 1.334 42.214 40.800 0.133 0.000 1.152 210 D HN 0.240 nan 8.370 nan 0.000 0.552 211 V N 2.462 122.401 119.914 0.042 0.000 2.924 211 V HA 0.189 4.309 4.120 0.000 0.000 0.305 211 V C 1.051 177.070 176.094 -0.124 0.000 1.073 211 V CA -0.599 61.666 62.300 -0.059 0.000 1.098 211 V CB 1.169 32.983 31.823 -0.015 0.000 1.000 211 V HN 0.748 nan 8.190 nan 0.000 0.484 212 S N 3.783 119.268 115.700 -0.359 0.000 2.563 212 S HA 0.348 4.818 4.470 0.000 0.000 0.294 212 S C 0.865 175.416 174.600 -0.083 0.000 1.279 212 S CA 0.125 58.135 58.200 -0.316 0.000 1.069 212 S CB -0.261 62.648 63.200 -0.485 0.000 0.828 212 S HN 2.233 nan 8.310 nan 0.000 0.497 213 G N 3.295 112.093 108.800 -0.005 0.000 2.582 213 G HA2 -0.100 3.860 3.960 0.000 0.000 0.288 213 G HA3 -0.100 3.860 3.960 0.000 0.000 0.288 213 G C -0.188 174.750 174.900 0.062 0.000 1.247 213 G CA 1.071 46.166 45.100 -0.009 0.000 0.972 213 G HN 2.367 nan 8.290 nan 0.000 0.557 214 H N -2.909 116.183 119.070 0.036 0.000 2.918 214 H HA 0.740 5.296 4.556 0.000 0.000 0.303 214 H C 0.498 175.858 175.328 0.054 0.000 1.380 214 H CA 0.285 56.358 56.048 0.042 0.000 1.134 214 H CB 1.049 30.832 29.762 0.036 0.000 1.842 214 H HN 2.558 nan 8.280 nan 0.000 0.533 215 G N -0.722 108.233 108.800 0.259 0.000 2.587 215 G HA2 0.161 4.121 3.960 0.000 0.000 0.212 215 G HA3 0.161 4.121 3.960 0.000 0.000 0.212 215 G C 0.924 175.908 174.900 0.140 0.000 1.327 215 G CA 0.824 46.043 45.100 0.198 0.000 0.898 215 G HN 1.460 nan 8.290 nan 0.000 0.551 216 A N -0.385 122.527 122.820 0.155 0.000 1.851 216 A HA 0.047 4.367 4.320 0.000 0.000 0.216 216 A C 3.010 180.842 177.584 0.413 0.000 1.195 216 A CA 4.037 56.200 52.037 0.209 0.000 0.622 216 A CB -1.403 17.787 19.000 0.316 0.000 0.831 216 A HN 2.507 nan 8.150 nan 0.000 0.444 217 S N 0.612 116.504 115.700 0.320 0.000 2.389 217 S HA -0.283 4.187 4.470 0.000 0.000 0.231 217 S C 1.993 176.741 174.600 0.246 0.000 1.052 217 S CA 2.438 60.779 58.200 0.234 0.000 1.053 217 S CB -1.150 62.092 63.200 0.069 0.000 0.886 217 S HN 1.149 nan 8.310 nan 0.000 0.456 218 S N 1.704 117.502 115.700 0.162 0.000 2.478 218 S HA 0.469 4.939 4.470 0.000 0.000 0.222 218 S C 1.959 176.625 174.600 0.109 0.000 1.008 218 S CA 0.347 58.609 58.200 0.104 0.000 0.928 218 S CB -0.491 62.741 63.200 0.054 0.000 0.781 218 S HN 0.785 nan 8.310 nan 0.000 0.518 219 A N 1.066 123.941 122.820 0.093 0.000 2.015 219 A HA 0.200 4.520 4.320 0.000 0.000 0.219 219 A C 1.656 179.165 177.584 -0.125 0.000 1.163 219 A CA 0.858 52.868 52.037 -0.046 0.000 0.646 219 A CB -0.966 17.939 19.000 -0.157 0.000 0.806 219 A HN 0.539 nan 8.150 nan 0.000 0.448 220 F N -0.399 119.548 119.950 -0.006 0.000 2.325 220 F HA -0.075 4.452 4.527 0.000 0.000 0.299 220 F C 2.188 177.963 175.800 -0.041 0.000 1.090 220 F CA 1.091 59.076 58.000 -0.024 0.000 1.392 220 F CB -0.326 38.661 39.000 -0.022 0.000 1.053 220 F HN 0.037 nan 8.300 nan 0.000 0.521 221 V N -0.429 119.564 119.914 0.131 0.000 2.488 221 V HA -0.213 3.907 4.120 0.000 0.000 0.246 221 V C 2.464 178.540 176.094 -0.030 0.000 1.046 221 V CA 2.042 64.371 62.300 0.048 0.000 1.053 221 V CB -1.414 30.428 31.823 0.033 0.000 0.679 221 V HN 0.493 nan 8.190 nan 0.000 0.458 222 T N -0.041 114.471 114.554 -0.070 0.000 2.867 222 T HA -0.148 4.202 4.350 0.000 0.000 0.268 222 T C 1.872 176.297 174.700 -0.458 0.000 1.057 222 T CA 1.627 63.582 62.100 -0.242 0.000 1.136 222 T CB -0.588 68.208 68.868 -0.121 0.000 0.874 222 T HN 0.500 nan 8.240 nan 0.000 0.466 223 V N -0.112 119.655 119.914 -0.244 0.000 2.809 223 V HA 0.192 4.312 4.120 0.000 0.000 0.256 223 V C 2.317 178.359 176.094 -0.086 0.000 1.080 223 V CA 1.067 63.252 62.300 -0.192 0.000 1.102 223 V CB -1.001 30.756 31.823 -0.109 0.000 0.705 223 V HN 0.511 nan 8.190 nan 0.000 0.475 224 L N -0.291 120.909 121.223 -0.038 0.000 2.044 224 L HA 0.011 4.351 4.340 0.000 0.000 0.205 224 L C 2.490 179.404 176.870 0.073 0.000 1.075 224 L CA 1.733 56.615 54.840 0.069 0.000 0.747 224 L CB -0.193 41.901 42.059 0.058 0.000 0.903 224 L HN 0.299 nan 8.230 nan 0.000 0.435 225 L N 0.726 121.921 121.223 -0.047 0.000 1.989 225 L HA -0.234 4.106 4.340 0.000 0.000 0.211 225 L C 3.216 180.067 176.870 -0.032 0.000 1.071 225 L CA 1.948 56.751 54.840 -0.062 0.000 0.749 225 L CB -1.505 40.504 42.059 -0.084 0.000 0.890 225 L HN 0.283 nan 8.230 nan 0.000 0.431 226 K N 0.694 121.017 120.400 -0.127 0.000 2.152 226 K HA -0.177 4.143 4.320 0.000 0.000 0.206 226 K C 1.012 177.658 176.600 0.078 0.000 1.048 226 K CA 1.429 57.719 56.287 0.004 0.000 0.933 226 K CB -1.174 31.222 32.500 -0.172 0.000 0.721 226 K HN 0.292 nan 8.250 nan 0.000 0.447 230 T N -0.016 114.370 114.554 -0.280 0.000 3.118 230 T HA 0.232 4.582 4.350 0.000 0.000 0.260 230 T C 1.750 176.305 174.700 -0.242 0.000 1.139 230 T CA 0.804 62.695 62.100 -0.348 0.000 1.085 230 T CB -0.037 68.691 68.868 -0.233 0.000 0.934 230 T HN 0.431 nan 8.240 nan 0.000 0.518 231 R N -0.250 120.075 120.500 -0.292 0.000 2.128 231 R HA 0.237 4.577 4.340 0.000 0.000 0.211 231 R C 1.813 178.020 176.300 -0.154 0.000 1.067 231 R CA 0.198 56.150 56.100 -0.248 0.000 1.010 231 R CB -0.221 29.791 30.300 -0.480 0.000 0.922 231 R HN 0.273 nan 8.270 nan 0.000 0.457 232 L N 1.223 122.328 121.223 -0.196 0.000 2.191 232 L HA -0.147 4.193 4.340 0.000 0.000 0.212 232 L C 2.119 178.945 176.870 -0.074 0.000 1.103 232 L CA 1.431 56.173 54.840 -0.163 0.000 0.769 232 L CB -0.514 41.428 42.059 -0.195 0.000 0.908 232 L HN 0.206 nan 8.230 nan 0.000 0.438 233 L N -2.569 118.610 121.223 -0.074 0.000 1.994 233 L HA -0.264 4.076 4.340 0.000 0.000 0.208 233 L C 2.401 179.267 176.870 -0.007 0.000 1.071 233 L CA 1.460 56.276 54.840 -0.040 0.000 0.745 233 L CB -0.766 41.230 42.059 -0.106 0.000 0.892 233 L HN 0.196 nan 8.230 nan 0.000 0.431 234 Y N 0.434 120.679 120.300 -0.091 0.000 2.509 234 Y HA -0.044 4.507 4.550 0.000 0.000 0.293 234 Y C 1.614 177.486 175.900 -0.048 0.000 1.133 234 Y CA 0.537 58.602 58.100 -0.059 0.000 1.283 234 Y CB 0.268 38.694 38.460 -0.056 0.000 1.001 234 Y HN 0.225 nan 8.280 nan 0.000 0.555 244 E N 0.047 120.286 120.200 0.066 0.000 2.338 244 E HA 0.507 4.857 4.350 0.000 0.000 0.272 244 E C -1.123 175.558 176.600 0.135 0.000 1.029 244 E CA 0.024 56.473 56.400 0.081 0.000 0.872 244 E CB 0.640 30.362 29.700 0.037 0.000 1.015 244 E HN 0.223 nan 8.360 nan 0.000 0.417 245 F N 2.239 122.179 119.950 -0.018 0.000 2.578 245 F HA 0.411 4.938 4.527 0.000 0.000 0.311 245 F C -1.247 174.535 175.800 -0.031 0.000 1.094 245 F CA -0.902 57.084 58.000 -0.023 0.000 0.923 245 F CB 1.387 40.376 39.000 -0.017 0.000 1.230 245 F HN 0.109 nan 8.300 nan 0.000 0.450 246 K N 6.071 126.081 120.400 -0.649 0.000 2.513 246 K HA 0.319 4.639 4.320 0.000 0.000 0.251 246 K C -2.493 173.705 176.600 -0.671 0.000 0.939 246 K CA -1.959 54.099 56.287 -0.380 0.000 0.793 246 K CB 2.008 34.374 32.500 -0.223 0.000 1.241 246 K HN 0.233 nan 8.250 nan 0.000 0.431 247 P HA -0.241 nan 4.420 nan 0.000 0.216 247 P C 1.358 178.499 177.300 -0.264 0.000 1.153 247 P CA 1.662 64.686 63.100 -0.126 0.000 0.858 247 P CB 0.295 31.981 31.700 -0.023 0.000 0.789 248 S N -0.248 115.313 115.700 -0.232 0.000 2.383 248 S HA -0.233 4.238 4.470 0.000 0.000 0.229 248 S C 1.843 176.291 174.600 -0.252 0.000 1.030 248 S CA 1.371 59.434 58.200 -0.228 0.000 1.002 248 S CB -1.286 61.876 63.200 -0.063 0.000 0.829 248 S HN 0.267 nan 8.310 nan 0.000 0.467 249 E N 0.589 120.622 120.200 -0.280 0.000 2.150 249 E HA -0.025 4.325 4.350 0.000 0.000 0.193 249 E C 2.069 178.528 176.600 -0.235 0.000 0.985 249 E CA 1.038 57.293 56.400 -0.242 0.000 0.814 249 E CB -0.242 29.272 29.700 -0.310 0.000 0.752 249 E HN 0.422 nan 8.360 nan 0.000 0.466 250 V N 0.916 120.637 119.914 -0.322 0.000 2.346 250 V HA -0.192 3.928 4.120 0.000 0.000 0.244 250 V C 1.947 177.945 176.094 -0.160 0.000 1.037 250 V CA 1.102 63.290 62.300 -0.187 0.000 1.029 250 V CB -0.187 31.574 31.823 -0.103 0.000 0.663 250 V HN 0.198 nan 8.190 nan 0.000 0.454 251 L N 0.569 121.613 121.223 -0.300 0.000 2.353 251 L HA -0.085 4.255 4.340 0.000 0.000 0.220 251 L C 2.430 179.105 176.870 -0.325 0.000 1.133 251 L CA 1.961 56.545 54.840 -0.426 0.000 0.798 251 L CB -1.315 40.257 42.059 -0.811 0.000 0.922 251 L HN 0.306 nan 8.230 nan 0.000 0.445 252 A N -1.570 121.143 122.820 -0.178 0.000 1.930 252 A HA -0.187 4.133 4.320 0.000 0.000 0.215 252 A C 2.259 179.881 177.584 0.064 0.000 1.176 252 A CA 1.168 53.249 52.037 0.073 0.000 0.632 252 A CB -0.647 18.415 19.000 0.103 0.000 0.819 252 A HN 0.492 nan 8.150 nan 0.000 0.445 253 H N -0.762 118.274 119.070 -0.056 0.000 2.363 253 H HA -0.018 4.538 4.556 0.000 0.000 0.301 253 H C 1.627 176.931 175.328 -0.041 0.000 1.074 253 H CA 1.702 57.724 56.048 -0.045 0.000 1.354 253 H CB -0.052 29.672 29.762 -0.064 0.000 1.397 253 H HN 0.342 nan 8.280 nan 0.000 0.516 254 I N 0.822 121.411 120.570 0.032 0.000 2.286 254 I HA -0.244 3.926 4.170 0.000 0.000 0.248 254 I C 2.347 178.450 176.117 -0.023 0.000 1.115 254 I CA 0.961 62.248 61.300 -0.021 0.000 1.392 254 I CB -0.801 37.158 38.000 -0.067 0.000 1.065 254 I HN 0.423 nan 8.210 nan 0.000 0.418 255 N N 1.345 120.054 118.700 0.016 0.000 2.006 255 N HA -0.216 4.524 4.740 0.000 0.000 0.196 255 N C 2.075 177.588 175.510 0.005 0.000 1.057 255 N CA 1.793 54.886 53.050 0.070 0.000 0.853 255 N CB -0.184 38.425 38.487 0.202 0.000 1.051 255 N HN 0.234 nan 8.380 nan 0.000 0.423 256 R N -0.357 120.120 120.500 -0.039 0.000 2.103 256 R HA -0.108 4.232 4.340 0.000 0.000 0.242 256 R C 2.292 178.540 176.300 -0.086 0.000 1.142 256 R CA 1.427 57.484 56.100 -0.073 0.000 0.960 256 R CB -0.823 29.406 30.300 -0.118 0.000 0.858 256 R HN 0.393 nan 8.270 nan 0.000 0.439 257 G N 1.051 109.778 108.800 -0.122 0.000 2.459 257 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 257 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 257 G C 1.446 176.327 174.900 -0.032 0.000 1.183 257 G CA 0.483 45.535 45.100 -0.080 0.000 0.776 257 G HN 0.146 nan 8.290 nan 0.000 0.552 258 L N 0.356 121.566 121.223 -0.021 0.000 2.083 258 L HA -0.024 4.316 4.340 0.000 0.000 0.209 258 L C 2.875 179.738 176.870 -0.013 0.000 1.083 258 L CA 0.719 55.555 54.840 -0.007 0.000 0.752 258 L CB -0.383 41.679 42.059 0.005 0.000 0.899 258 L HN 0.269 nan 8.230 nan 0.000 0.433 259 I N -1.180 119.380 120.570 -0.017 0.000 2.226 259 I HA -0.203 3.967 4.170 0.000 0.000 0.245 259 I C 1.174 177.280 176.117 -0.019 0.000 1.100 259 I CA 0.388 61.676 61.300 -0.019 0.000 1.374 259 I CB -0.660 37.333 38.000 -0.011 0.000 1.057 259 I HN 0.241 nan 8.210 nan 0.000 0.413 260 N N 1.505 120.190 118.700 -0.024 0.000 2.441 260 N HA -0.067 4.673 4.740 0.000 0.000 0.251 260 N C 0.408 175.908 175.510 -0.017 0.000 1.242 260 N CA 0.505 53.542 53.050 -0.022 0.000 0.898 260 N CB 0.579 39.049 38.487 -0.028 0.000 1.100 260 N HN -0.074 nan 8.380 nan 0.000 0.443 261 T N 2.378 116.923 114.554 -0.015 0.000 4.492 261 T HA 0.082 4.432 4.350 0.000 0.000 0.222 261 T C 1.458 176.147 174.700 -0.017 0.000 0.836 261 T CA 0.439 62.530 62.100 -0.015 0.000 0.900 261 T CB -0.818 68.041 68.868 -0.015 0.000 1.399 261 T HN 0.578 nan 8.240 nan 0.000 0.877 262 K N 2.294 122.685 120.400 -0.015 0.000 2.097 262 K HA 0.155 4.475 4.320 0.000 0.000 0.205 262 K C 1.676 178.261 176.600 -0.025 0.000 1.050 262 K CA 1.157 57.434 56.287 -0.017 0.000 0.938 262 K CB -0.554 31.942 32.500 -0.007 0.000 0.718 262 K HN 0.601 nan 8.250 nan 0.000 0.442 263 L N -2.748 118.462 121.223 -0.021 0.000 4.892 263 L HA -0.129 4.211 4.340 0.000 0.000 0.403 263 L C 0.669 177.528 176.870 -0.018 0.000 0.913 263 L CA 1.019 55.845 54.840 -0.023 0.000 1.653 263 L CB -2.174 39.865 42.059 -0.035 0.000 1.780 263 L HN 0.586 nan 8.230 nan 0.000 0.597 264 G N 1.455 110.248 108.800 -0.012 0.000 2.544 264 G HA2 0.202 4.162 3.960 0.000 0.000 0.242 264 G HA3 0.202 4.162 3.960 0.000 0.000 0.242 264 G C 0.171 175.076 174.900 0.007 0.000 1.247 264 G CA -0.273 44.826 45.100 -0.002 0.000 0.840 264 G HN 0.372 nan 8.290 nan 0.000 0.578 265 K N 1.543 121.943 120.400 -0.001 0.000 2.401 265 K HA 0.030 4.350 4.320 0.000 0.000 0.278 265 K C 0.862 177.425 176.600 -0.062 0.000 1.018 265 K CA -0.245 56.026 56.287 -0.028 0.000 0.981 265 K CB 0.358 32.804 32.500 -0.090 0.000 0.933 265 K HN 0.814 nan 8.250 nan 0.000 0.477 266 H N 0.638 119.701 119.070 -0.011 0.000 3.064 266 H HA 0.023 4.579 4.556 0.000 0.000 0.329 266 H C -0.527 174.814 175.328 0.022 0.000 1.020 266 H CA -0.244 55.796 56.048 -0.014 0.000 1.402 266 H CB 0.013 29.748 29.762 -0.045 0.000 1.379 266 H HN 0.051 nan 8.280 nan 0.000 0.594 267 V N 4.501 124.441 119.914 0.044 0.000 2.513 267 V HA 0.226 4.346 4.120 0.000 0.000 0.299 267 V C 0.621 176.786 176.094 0.119 0.000 1.035 267 V CA -0.778 61.540 62.300 0.030 0.000 0.889 267 V CB 1.716 33.557 31.823 0.031 0.000 0.988 267 V HN 0.948 nan 8.190 nan 0.000 0.440 271 G N 0.385 109.225 108.800 0.067 0.000 2.444 271 G HA2 0.696 4.656 3.960 0.000 0.000 0.268 271 G HA3 0.696 4.656 3.960 0.000 0.000 0.268 271 G C -0.060 174.719 174.900 -0.201 0.000 1.203 271 G CA 0.093 45.163 45.100 -0.051 0.000 0.835 271 G HN 0.568 nan 8.290 nan 0.000 0.543 272 G N -0.747 107.701 108.800 -0.587 0.000 2.761 272 G HA2 0.628 4.588 3.960 0.000 0.000 0.296 272 G HA3 0.628 4.588 3.960 0.000 0.000 0.296 272 G C -1.022 173.384 174.900 -0.823 0.000 1.416 272 G CA -0.066 44.552 45.100 -0.802 0.000 1.105 272 G HN 1.482 nan 8.290 nan 0.000 0.565 273 V N 0.555 120.313 119.914 -0.261 0.000 2.555 273 V HA 0.876 4.996 4.120 0.000 0.000 0.302 273 V C -0.233 175.876 176.094 0.025 0.000 1.038 273 V CA -1.184 61.035 62.300 -0.134 0.000 0.887 273 V CB 1.700 33.435 31.823 -0.147 0.000 0.991 273 V HN 0.892 nan 8.190 nan 0.000 0.434 274 I N 2.720 123.338 120.570 0.080 0.000 2.499 274 I HA 0.508 4.678 4.170 0.000 0.000 0.288 274 I C -1.259 174.873 176.117 0.025 0.000 1.048 274 I CA -0.288 61.071 61.300 0.099 0.000 1.062 274 I CB 1.861 39.973 38.000 0.187 0.000 1.238 274 I HN 0.883 nan 8.210 nan 0.000 0.426 275 D N 7.022 127.424 120.400 0.005 0.000 2.313 275 D HA 0.139 4.779 4.640 0.000 0.000 0.239 275 D C 0.823 177.109 176.300 -0.023 0.000 1.142 275 D CA -0.341 53.651 54.000 -0.014 0.000 0.847 275 D CB 1.565 42.359 40.800 -0.010 0.000 1.082 275 D HN 0.469 nan 8.370 nan 0.000 0.480 276 L N 4.155 125.360 121.223 -0.031 0.000 2.017 276 L HA -0.131 4.209 4.340 0.000 0.000 0.208 276 L C 2.325 179.173 176.870 -0.038 0.000 1.073 276 L CA 1.529 56.342 54.840 -0.045 0.000 0.745 276 L CB -0.866 41.164 42.059 -0.049 0.000 0.894 276 L HN 0.623 nan 8.230 nan 0.000 0.432 277 E N 0.225 120.409 120.200 -0.028 0.000 2.077 277 E HA -0.269 4.081 4.350 0.000 0.000 0.193 277 E C 2.286 178.874 176.600 -0.019 0.000 0.989 277 E CA 1.904 58.291 56.400 -0.022 0.000 0.800 277 E CB 0.084 29.775 29.700 -0.016 0.000 0.746 277 E HN 0.432 nan 8.360 nan 0.000 0.452 278 K N 0.867 121.257 120.400 -0.017 0.000 2.097 278 K HA -0.094 4.226 4.320 0.000 0.000 0.205 278 K C 1.149 177.738 176.600 -0.018 0.000 1.050 278 K CA 1.413 57.693 56.287 -0.012 0.000 0.938 278 K CB -0.784 31.713 32.500 -0.006 0.000 0.718 278 K HN 0.442 nan 8.250 nan 0.000 0.442 279 N N -0.528 118.154 118.700 -0.030 0.000 2.782 279 N HA -0.129 4.611 4.740 0.000 0.000 0.251 279 N C -0.315 175.170 175.510 -0.040 0.000 1.101 279 N CA 1.196 54.220 53.050 -0.044 0.000 0.764 279 N CB -2.270 36.196 38.487 -0.035 0.000 1.122 279 N HN 0.844 nan 8.380 nan 0.000 0.561 280 S N -0.512 115.175 115.700 -0.021 0.000 2.451 280 S HA 0.688 5.158 4.470 0.000 0.000 0.301 280 S C -0.153 174.459 174.600 0.020 0.000 1.116 280 S CA -0.923 57.278 58.200 0.001 0.000 1.093 280 S CB 2.532 65.739 63.200 0.012 0.000 1.017 280 S HN 0.322 nan 8.310 nan 0.000 0.482 281 L N 3.271 124.526 121.223 0.052 0.000 2.316 281 L HA 0.547 4.887 4.340 0.000 0.000 0.280 281 L C -0.865 176.130 176.870 0.208 0.000 1.006 281 L CA -0.139 54.779 54.840 0.131 0.000 0.836 281 L CB 1.614 43.730 42.059 0.095 0.000 1.221 281 L HN 0.822 nan 8.230 nan 0.000 0.418 282 T N 4.582 119.217 114.554 0.136 0.000 2.756 282 T HA 0.453 4.803 4.350 0.000 0.000 0.290 282 T C -0.999 173.723 174.700 0.038 0.000 0.985 282 T CA -0.086 62.024 62.100 0.016 0.000 0.955 282 T CB 0.305 69.165 68.868 -0.013 0.000 0.930 282 T HN 0.455 nan 8.240 nan 0.000 0.451 283 Y N -0.020 120.296 120.300 0.026 0.000 2.485 283 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 283 Y C -0.071 175.838 175.900 0.016 0.000 0.998 283 Y CA -1.542 56.561 58.100 0.005 0.000 1.059 283 Y CB 1.174 39.681 38.460 0.079 0.000 1.234 283 Y HN 0.600 nan 8.280 nan 0.000 0.461 284 S N 3.113 118.866 115.700 0.088 0.000 2.672 284 S HA 0.709 5.179 4.470 0.000 0.000 0.291 284 S C -1.041 173.627 174.600 0.114 0.000 1.145 284 S CA -0.853 57.381 58.200 0.056 0.000 1.013 284 S CB 0.321 63.496 63.200 -0.042 0.000 1.017 284 S HN 0.658 nan 8.310 nan 0.000 0.487 285 I N 3.361 124.033 120.570 0.169 0.000 2.304 285 I HA 0.425 4.595 4.170 0.000 0.000 0.291 285 I C 1.302 177.532 176.117 0.187 0.000 1.018 285 I CA -0.468 60.937 61.300 0.175 0.000 1.260 285 I CB 1.705 39.818 38.000 0.188 0.000 1.390 285 I HN 0.748 nan 8.210 nan 0.000 0.475 286 G N 4.249 113.163 108.800 0.190 0.000 2.921 286 G HA2 0.338 4.298 3.960 0.000 0.000 0.213 286 G HA3 0.338 4.298 3.960 0.000 0.000 0.213 286 G C 0.527 175.586 174.900 0.264 0.000 1.143 286 G CA 0.141 45.423 45.100 0.303 0.000 0.764 286 G HN 0.712 nan 8.290 nan 0.000 0.542 287 G N -1.699 107.227 108.800 0.210 0.000 2.820 287 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 287 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 287 G C -0.020 175.003 174.900 0.205 0.000 1.323 287 G CA -0.374 44.855 45.100 0.216 0.000 1.055 287 G HN 0.046 nan 8.290 nan 0.000 0.520 288 H N -0.015 119.139 119.070 0.139 0.000 2.563 288 H HA 0.095 4.651 4.556 0.000 0.000 0.264 288 H C 1.365 176.762 175.328 0.115 0.000 0.957 288 H CA -0.258 55.859 56.048 0.115 0.000 1.173 288 H CB 0.050 29.871 29.762 0.098 0.000 1.420 288 H HN 0.284 nan 8.280 nan 0.000 0.551 289 L N 1.209 122.609 121.223 0.295 0.000 2.503 289 L HA 0.204 4.544 4.340 0.000 0.000 0.287 289 L C -2.393 174.615 176.870 0.231 0.000 1.252 289 L CA -1.347 53.639 54.840 0.243 0.000 0.835 289 L CB -1.370 40.815 42.059 0.210 0.000 1.099 289 L HN -0.091 nan 8.230 nan 0.000 0.516 290 P HA 0.120 nan 4.420 nan 0.000 0.258 290 P C 0.015 177.443 177.300 0.213 0.000 1.172 290 P CA 0.120 63.337 63.100 0.195 0.000 0.762 290 P CB 0.255 32.064 31.700 0.181 0.000 0.764 291 L N 5.963 127.298 121.223 0.186 0.000 2.483 291 L HA 0.103 4.443 4.340 0.000 0.000 0.277 291 L C -1.723 175.278 176.870 0.218 0.000 1.248 291 L CA -1.696 53.258 54.840 0.191 0.000 0.825 291 L CB -0.655 41.513 42.059 0.181 0.000 1.096 291 L HN 0.226 nan 8.230 nan 0.000 0.512 292 P HA 0.086 nan 4.420 nan 0.000 0.271 292 P C -0.969 176.434 177.300 0.172 0.000 1.216 292 P CA -0.109 63.099 63.100 0.179 0.000 0.771 292 P CB 0.738 32.517 31.700 0.131 0.000 0.864 293 V N 4.719 124.753 119.914 0.201 0.000 2.370 293 V HA 0.380 4.500 4.120 0.000 0.000 0.283 293 V C 0.240 176.403 176.094 0.114 0.000 1.023 293 V CA -0.631 61.771 62.300 0.170 0.000 0.857 293 V CB 0.812 32.776 31.823 0.235 0.000 0.985 293 V HN 0.341 nan 8.190 nan 0.000 0.443 294 L N 2.973 124.213 121.223 0.028 0.000 2.334 294 L HA 0.815 5.156 4.340 0.000 0.000 0.276 294 L C -0.900 175.875 176.870 -0.159 0.000 1.014 294 L CA -0.382 54.394 54.840 -0.108 0.000 0.815 294 L CB 1.552 43.459 42.059 -0.254 0.000 1.268 294 L HN 0.506 nan 8.230 nan 0.000 0.428 295 F N 4.185 123.933 119.950 -0.335 0.000 2.426 295 F HA 0.827 5.354 4.527 0.000 0.000 0.348 295 F C -1.199 174.409 175.800 -0.320 0.000 1.124 295 F CA -0.564 57.285 58.000 -0.251 0.000 1.008 295 F CB 1.650 40.566 39.000 -0.141 0.000 1.139 295 F HN 0.351 nan 8.300 nan 0.000 0.452 296 V N 5.679 125.026 119.914 -0.944 0.000 2.532 296 V HA 0.293 4.413 4.120 0.000 0.000 0.294 296 V C -0.893 174.706 176.094 -0.824 0.000 1.036 296 V CA -0.943 60.881 62.300 -0.793 0.000 0.876 296 V CB 1.349 32.891 31.823 -0.469 0.000 1.012 296 V HN 0.753 nan 8.190 nan 0.000 0.432 297 E N 3.322 123.033 120.200 -0.816 0.000 2.257 297 E HA -0.227 4.123 4.350 0.000 0.000 0.217 297 E C 1.237 177.566 176.600 -0.450 0.000 1.248 297 E CA 1.006 57.127 56.400 -0.464 0.000 0.691 297 E CB -1.322 28.219 29.700 -0.264 0.000 1.185 297 E HN 1.730 nan 8.360 nan 0.000 0.377 298 G N 0.129 108.568 108.800 -0.601 0.000 2.186 298 G HA2 -0.348 3.612 3.960 0.000 0.000 0.266 298 G HA3 -0.348 3.612 3.960 0.000 0.000 0.266 298 G C 0.119 174.942 174.900 -0.129 0.000 0.982 298 G CA 1.067 46.142 45.100 -0.041 0.000 0.670 298 G HN 0.297 nan 8.290 nan 0.000 0.533 299 Q N -0.276 119.279 119.800 -0.408 0.000 2.316 299 Q HA 0.774 5.114 4.340 0.000 0.000 0.264 299 Q C -0.062 175.808 176.000 -0.216 0.000 0.987 299 Q CA 0.113 55.776 55.803 -0.234 0.000 0.852 299 Q CB 2.061 30.659 28.738 -0.232 0.000 1.287 299 Q HN 0.973 nan 8.270 nan 0.000 0.448 300 A N 0.940 123.725 122.820 -0.059 0.000 2.386 300 A HA 0.964 5.284 4.320 0.000 0.000 0.311 300 A C -0.433 177.119 177.584 -0.053 0.000 1.068 300 A CA -0.310 51.717 52.037 -0.016 0.000 0.743 300 A CB 1.990 21.059 19.000 0.114 0.000 1.258 300 A HN 0.696 nan 8.150 nan 0.000 0.429 301 G N 0.213 108.960 108.800 -0.089 0.000 2.733 301 G HA2 0.579 4.539 3.960 0.000 0.000 0.297 301 G HA3 0.579 4.539 3.960 0.000 0.000 0.297 301 G C -0.807 174.007 174.900 -0.144 0.000 1.422 301 G CA -0.583 44.399 45.100 -0.197 0.000 0.942 301 G HN 1.184 nan 8.290 nan 0.000 0.510 302 Y N -0.007 120.316 120.300 0.037 0.000 2.457 302 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 302 Y C 0.087 176.005 175.900 0.031 0.000 1.240 302 Y CA -1.268 56.860 58.100 0.046 0.000 1.437 302 Y CB 0.567 39.059 38.460 0.054 0.000 1.328 302 Y HN 0.269 nan 8.280 nan 0.000 0.588 303 L N 3.396 124.725 121.223 0.177 0.000 2.287 303 L HA 0.285 4.625 4.340 0.000 0.000 0.287 303 L C 0.086 177.092 176.870 0.227 0.000 1.022 303 L CA -0.756 54.139 54.840 0.092 0.000 0.814 303 L CB 1.206 43.166 42.059 -0.166 0.000 1.217 303 L HN 0.757 nan 8.230 nan 0.000 0.420 304 E N 2.425 122.782 120.200 0.262 0.000 2.708 304 E HA 0.186 4.536 4.350 0.000 0.000 0.260 304 E C 0.199 176.950 176.600 0.251 0.000 0.937 304 E CA 0.456 57.008 56.400 0.253 0.000 0.953 304 E CB 0.598 30.424 29.700 0.211 0.000 0.915 304 E HN 0.802 nan 8.360 nan 0.000 0.487 305 G N 2.661 111.569 108.800 0.180 0.000 2.657 305 G HA2 0.341 4.301 3.960 0.000 0.000 0.303 305 G HA3 0.341 4.301 3.960 0.000 0.000 0.303 305 G C -1.118 173.838 174.900 0.093 0.000 1.457 305 G CA -0.654 44.544 45.100 0.164 0.000 0.982 305 G HN 0.406 nan 8.290 nan 0.000 0.583 306 R N 0.651 121.198 120.500 0.077 0.000 3.288 306 R HA 0.821 5.161 4.340 0.000 0.000 0.245 306 R C 0.626 176.965 176.300 0.065 0.000 1.436 306 R CA 0.384 56.509 56.100 0.042 0.000 1.036 306 R CB 1.505 31.813 30.300 0.013 0.000 1.500 306 R HN 2.248 nan 8.270 nan 0.000 0.493 311 G N 0.466 109.333 108.800 0.111 0.000 2.509 311 G HA2 -0.081 3.880 3.960 0.000 0.000 0.218 311 G HA3 -0.081 3.880 3.960 0.000 0.000 0.218 311 G C 1.299 176.165 174.900 -0.057 0.000 1.124 311 G CA 0.890 46.070 45.100 0.133 0.000 0.776 311 G HN 0.452 nan 8.290 nan 0.000 0.547 312 L N -0.336 120.694 121.223 -0.321 0.000 2.265 312 L HA 0.093 4.433 4.340 0.000 0.000 0.215 312 L C 0.305 176.892 176.870 -0.473 0.000 1.117 312 L CA 0.113 54.673 54.840 -0.467 0.000 0.782 312 L CB -0.269 41.383 42.059 -0.679 0.000 0.914 312 L HN 0.104 nan 8.230 nan 0.000 0.441 313 F N -0.674 119.265 119.950 -0.018 0.000 2.411 313 F HA 0.103 4.630 4.527 0.000 0.000 0.350 313 F C 1.376 177.157 175.800 -0.033 0.000 1.114 313 F CA -0.842 57.135 58.000 -0.038 0.000 1.135 313 F CB 0.294 39.253 39.000 -0.068 0.000 1.120 313 F HN -0.181 nan 8.300 nan 0.000 0.495 314 D N 1.068 121.546 120.400 0.130 0.000 2.149 314 D HA -0.155 4.485 4.640 0.000 0.000 0.198 314 D C -0.106 176.233 176.300 0.065 0.000 0.990 314 D CA 1.034 55.076 54.000 0.071 0.000 0.839 314 D CB -0.092 40.736 40.800 0.046 0.000 0.948 314 D HN 0.497 nan 8.370 nan 0.000 0.460 315 D N 0.093 120.531 120.400 0.062 0.000 2.434 315 D HA 0.152 4.792 4.640 0.000 0.000 0.252 315 D C 1.097 177.383 176.300 -0.024 0.000 1.185 315 D CA 0.280 54.287 54.000 0.012 0.000 0.886 315 D CB 1.154 41.940 40.800 -0.024 0.000 1.148 315 D HN 0.079 nan 8.370 nan 0.000 0.483 316 A N 3.371 126.181 122.820 -0.016 0.000 1.863 316 A HA -0.086 4.234 4.320 0.000 0.000 0.218 316 A C 1.766 179.086 177.584 -0.438 0.000 1.233 316 A CA 3.209 55.222 52.037 -0.039 0.000 0.655 316 A CB -1.603 17.471 19.000 0.124 0.000 0.839 316 A HN 1.232 nan 8.150 nan 0.000 0.454 317 T N -2.999 111.398 114.554 -0.262 0.000 4.131 317 T HA -0.156 4.194 4.350 0.000 0.000 0.347 317 T C -0.097 174.370 174.700 -0.387 0.000 0.755 317 T CA 1.391 63.312 62.100 -0.298 0.000 1.936 317 T CB -2.542 66.143 68.868 -0.305 0.000 1.861 317 T HN 0.720 nan 8.240 nan 0.000 0.863 318 Y N 0.458 120.762 120.300 0.006 0.000 2.393 318 Y HA 0.631 5.181 4.550 0.000 0.000 0.341 318 Y C -0.208 175.682 175.900 -0.016 0.000 0.988 318 Y CA -1.723 56.378 58.100 0.001 0.000 1.078 318 Y CB 1.998 40.454 38.460 -0.007 0.000 1.203 318 Y HN 0.319 nan 8.280 nan 0.000 0.453 319 D N 2.158 122.656 120.400 0.165 0.000 2.757 319 D HA 0.247 4.887 4.640 0.000 0.000 0.249 319 D C -1.476 174.843 176.300 0.031 0.000 1.168 319 D CA -0.583 53.457 54.000 0.068 0.000 0.870 319 D CB 1.735 42.559 40.800 0.041 0.000 1.411 319 D HN 0.544 nan 8.370 nan 0.000 0.525 320 D N 0.627 121.010 120.400 -0.028 0.000 2.248 320 D HA 0.550 5.190 4.640 0.000 0.000 0.246 320 D C -0.281 175.913 176.300 -0.176 0.000 1.027 320 D CA -0.687 53.248 54.000 -0.108 0.000 0.853 320 D CB 1.697 42.429 40.800 -0.112 0.000 1.243 320 D HN 0.063 nan 8.370 nan 0.000 0.462 321 R N 0.853 121.130 120.500 -0.372 0.000 2.740 321 R HA 0.644 4.984 4.340 0.000 0.000 0.282 321 R C -0.333 175.585 176.300 -0.636 0.000 0.969 321 R CA -1.033 54.821 56.100 -0.410 0.000 0.918 321 R CB 2.181 32.303 30.300 -0.296 0.000 1.175 321 R HN 0.287 nan 8.270 nan 0.000 0.464 325 L N 1.301 122.524 121.223 0.000 0.000 2.376 325 L HA 0.530 4.870 4.340 0.000 0.000 0.275 325 L C -2.333 174.561 176.870 0.040 0.000 0.987 325 L CA -1.902 52.916 54.840 -0.037 0.000 0.828 325 L CB 1.657 43.618 42.059 -0.162 0.000 1.249 325 L HN 0.353 nan 8.230 nan 0.000 0.409 326 P HA 0.315 nan 4.420 nan 0.000 0.276 326 P C -2.097 175.252 177.300 0.082 0.000 1.261 326 P CA -1.248 61.920 63.100 0.114 0.000 0.800 326 P CB 0.221 32.011 31.700 0.148 0.000 1.066 327 P HA -0.081 nan 4.420 nan 0.000 0.216 327 P C -0.042 177.278 177.300 0.034 0.000 1.153 327 P CA 1.312 64.424 63.100 0.020 0.000 0.848 327 P CB -0.025 31.678 31.700 0.006 0.000 0.787 328 S N -1.060 114.670 115.700 0.050 0.000 2.530 328 S HA 0.630 5.100 4.470 0.000 0.000 0.322 328 S C -0.925 173.738 174.600 0.105 0.000 1.085 328 S CA -0.722 57.512 58.200 0.057 0.000 1.096 328 S CB 0.381 63.595 63.200 0.023 0.000 0.988 328 S HN -0.041 nan 8.310 nan 0.000 0.466 329 F N 2.206 122.135 119.950 -0.035 0.000 2.613 329 F HA 0.705 5.233 4.527 0.000 0.000 0.314 329 F C -0.661 175.128 175.800 -0.018 0.000 1.075 329 F CA -0.328 57.654 58.000 -0.031 0.000 0.945 329 F CB 2.279 41.240 39.000 -0.064 0.000 1.310 329 F HN 0.762 nan 8.300 nan 0.000 0.467 330 S N 4.528 120.240 115.700 0.020 0.000 2.592 330 S HA 0.341 4.811 4.470 0.000 0.000 0.151 330 S C -1.400 173.258 174.600 0.097 0.000 1.280 330 S CA -0.655 57.609 58.200 0.107 0.000 1.187 330 S CB 0.467 63.704 63.200 0.062 0.000 1.471 330 S HN 0.720 nan 8.310 nan 0.000 0.409 331 L N 2.421 123.848 121.223 0.341 0.000 2.397 331 L HA 0.712 5.052 4.340 0.000 0.000 0.271 331 L C -0.393 176.528 176.870 0.084 0.000 1.148 331 L CA 0.765 55.774 54.840 0.282 0.000 0.825 331 L CB 1.320 43.605 42.059 0.376 0.000 1.117 331 L HN 0.654 nan 8.230 nan 0.000 0.456 332 S N 5.540 121.279 115.700 0.066 0.000 2.647 332 S HA 0.578 5.048 4.470 0.000 0.000 0.300 332 S C -0.732 173.835 174.600 -0.054 0.000 1.129 332 S CA -0.607 57.559 58.200 -0.056 0.000 1.029 332 S CB 1.011 64.191 63.200 -0.033 0.000 1.007 332 S HN 0.500 nan 8.310 nan 0.000 0.484 333 L N 3.309 124.444 121.223 -0.146 0.000 2.312 333 L HA 0.643 4.983 4.340 0.000 0.000 0.281 333 L C -0.831 175.881 176.870 -0.262 0.000 1.070 333 L CA -0.406 54.405 54.840 -0.049 0.000 0.805 333 L CB 0.523 42.616 42.059 0.057 0.000 1.174 333 L HN 0.535 nan 8.230 nan 0.000 0.434 334 F N 0.146 120.159 119.950 0.105 0.000 2.593 334 F HA 0.663 5.190 4.527 0.000 0.000 0.320 334 F C 0.746 176.608 175.800 0.103 0.000 1.060 334 F CA -0.344 57.710 58.000 0.090 0.000 0.940 334 F CB 2.013 41.066 39.000 0.088 0.000 1.268 334 F HN 0.606 nan 8.300 nan 0.000 0.475 335 S N 0.064 115.975 115.700 0.352 0.000 2.719 335 S HA 0.180 4.650 4.470 0.000 0.000 0.285 335 S C 0.988 175.711 174.600 0.205 0.000 1.137 335 S CA -0.405 57.933 58.200 0.231 0.000 1.012 335 S CB 0.201 63.510 63.200 0.182 0.000 1.134 335 S HN 0.715 nan 8.310 nan 0.000 0.544 336 D N 0.496 120.991 120.400 0.160 0.000 2.178 336 D HA -0.036 4.604 4.640 0.000 0.000 0.201 336 D C 1.151 177.515 176.300 0.106 0.000 0.980 336 D CA 1.068 55.146 54.000 0.129 0.000 0.842 336 D CB -0.690 40.180 40.800 0.117 0.000 0.948 336 D HN 0.638 nan 8.370 nan 0.000 0.472 337 G N 1.280 110.147 108.800 0.112 0.000 2.209 337 G HA2 0.229 4.189 3.960 0.000 0.000 0.271 337 G HA3 0.229 4.189 3.960 0.000 0.000 0.271 337 G C 0.388 175.332 174.900 0.074 0.000 1.111 337 G CA -0.083 45.072 45.100 0.091 0.000 1.092 337 G HN 0.230 nan 8.290 nan 0.000 0.416 338 I N 1.560 122.155 120.570 0.041 0.000 3.210 338 I HA 0.268 4.438 4.170 0.000 0.000 0.316 338 I C 1.008 177.126 176.117 0.001 0.000 1.067 338 I CA -0.881 60.423 61.300 0.008 0.000 1.047 338 I CB 1.401 39.403 38.000 0.004 0.000 1.352 338 I HN 0.618 nan 8.210 nan 0.000 0.565 339 L N -1.207 120.003 121.223 -0.021 0.000 3.858 339 L HA -0.259 4.081 4.340 0.000 0.000 0.425 339 L C 0.147 176.996 176.870 -0.036 0.000 1.177 339 L CA 0.886 55.708 54.840 -0.030 0.000 0.943 339 L CB -2.443 39.604 42.059 -0.021 0.000 1.861 339 L HN 0.549 nan 8.230 nan 0.000 0.985 340 D N 0.564 120.948 120.400 -0.027 0.000 2.194 340 D HA 0.029 4.669 4.640 0.000 0.000 0.204 340 D C 2.210 178.403 176.300 -0.179 0.000 0.964 340 D CA 1.654 55.629 54.000 -0.041 0.000 0.846 340 D CB 0.051 40.902 40.800 0.086 0.000 0.962 340 D HN 0.645 nan 8.370 nan 0.000 0.490 341 V N -1.851 117.927 119.914 -0.226 0.000 3.354 341 V HA 0.215 4.335 4.120 0.000 0.000 0.258 341 V C 0.879 176.870 176.094 -0.173 0.000 1.159 341 V CA 0.108 62.219 62.300 -0.315 0.000 1.125 341 V CB -0.033 31.590 31.823 -0.333 0.000 0.774 341 V HN -0.059 nan 8.190 nan 0.000 0.464 342 L N 1.542 122.697 121.223 -0.113 0.000 2.346 342 L HA 0.465 4.805 4.340 0.000 0.000 0.276 342 L C -1.177 175.658 176.870 -0.059 0.000 1.006 342 L CA -1.783 53.011 54.840 -0.076 0.000 0.817 342 L CB 2.535 44.561 42.059 -0.056 0.000 1.272 342 L HN -0.031 nan 8.230 nan 0.000 0.421 343 P HA -0.105 nan 4.420 nan 0.000 0.215 343 P C 0.709 177.992 177.300 -0.028 0.000 1.153 343 P CA 0.563 63.640 63.100 -0.037 0.000 0.853 343 P CB 0.080 31.760 31.700 -0.033 0.000 0.788 344 G N 0.387 109.172 108.800 -0.026 0.000 2.380 344 G HA2 0.325 4.285 3.960 0.000 0.000 0.242 344 G HA3 0.325 4.285 3.960 0.000 0.000 0.242 344 G C 0.319 175.208 174.900 -0.018 0.000 1.298 344 G CA 0.225 45.314 45.100 -0.019 0.000 0.878 344 G HN 0.424 nan 8.290 nan 0.000 0.542 348 K N -0.271 120.131 120.400 0.003 0.000 2.057 348 K HA -0.063 4.257 4.320 0.000 0.000 0.207 348 K C 1.223 177.830 176.600 0.012 0.000 1.049 348 K CA 1.439 57.730 56.287 0.005 0.000 0.931 348 K CB 0.291 32.791 32.500 0.001 0.000 0.714 348 K HN 0.237 nan 8.250 nan 0.000 0.440 349 E N 1.011 121.217 120.200 0.011 0.000 2.158 349 E HA -0.082 4.268 4.350 0.000 0.000 0.191 349 E C 1.695 178.299 176.600 0.007 0.000 0.982 349 E CA 0.978 57.384 56.400 0.010 0.000 0.823 349 E CB 0.102 29.807 29.700 0.008 0.000 0.766 349 E HN 0.279 nan 8.360 nan 0.000 0.468 350 K N 0.574 120.978 120.400 0.007 0.000 2.155 350 K HA -0.066 4.254 4.320 0.000 0.000 0.203 350 K C 2.083 178.686 176.600 0.005 0.000 1.052 350 K CA 1.356 57.647 56.287 0.007 0.000 0.948 350 K CB 0.098 32.601 32.500 0.004 0.000 0.728 350 K HN 0.153 nan 8.250 nan 0.000 0.448 351 E N 0.689 120.890 120.200 0.003 0.000 2.489 351 E HA 0.153 4.503 4.350 0.000 0.000 0.193 351 E C 1.582 178.183 176.600 0.002 0.000 1.057 351 E CA 0.750 57.148 56.400 -0.003 0.000 0.866 351 E CB -0.242 29.454 29.700 -0.006 0.000 0.916 351 E HN 0.401 nan 8.360 nan 0.000 0.500 352 A N 0.165 122.992 122.820 0.011 0.000 1.984 352 A HA 0.142 4.463 4.320 0.000 0.000 0.214 352 A C 2.433 180.034 177.584 0.028 0.000 1.173 352 A CA 1.580 53.627 52.037 0.018 0.000 0.673 352 A CB -0.061 18.946 19.000 0.012 0.000 0.830 352 A HN 0.492 nan 8.150 nan 0.000 0.453 353 S N -1.076 114.641 115.700 0.029 0.000 2.528 353 S HA 0.038 4.508 4.470 0.000 0.000 0.219 353 S C 1.683 176.315 174.600 0.053 0.000 0.985 353 S CA 0.654 58.887 58.200 0.056 0.000 0.914 353 S CB -0.315 62.915 63.200 0.049 0.000 0.776 353 S HN 0.310 nan 8.310 nan 0.000 0.526 354 L N 3.108 124.347 121.223 0.027 0.000 2.095 354 L HA 0.226 4.566 4.340 0.000 0.000 0.204 354 L C -0.995 175.880 176.870 0.008 0.000 1.080 354 L CA 1.437 56.285 54.840 0.013 0.000 0.759 354 L CB -1.186 40.869 42.059 -0.005 0.000 0.914 354 L HN 0.173 nan 8.230 nan 0.000 0.439 355 P HA -0.245 nan 4.420 nan 0.000 0.215 355 P C 1.243 178.565 177.300 0.037 0.000 1.153 355 P CA 1.949 65.019 63.100 -0.049 0.000 0.853 355 P CB -0.058 31.590 31.700 -0.088 0.000 0.788 356 E N 0.161 120.410 120.200 0.081 0.000 2.110 356 E HA -0.231 4.119 4.350 0.000 0.000 0.193 356 E C 2.441 179.095 176.600 0.089 0.000 0.988 356 E CA 1.686 58.150 56.400 0.106 0.000 0.804 356 E CB -1.387 28.389 29.700 0.126 0.000 0.745 356 E HN 0.218 nan 8.360 nan 0.000 0.458 357 Q N 1.271 121.112 119.800 0.069 0.000 2.049 357 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 357 Q C 2.463 178.498 176.000 0.058 0.000 0.971 357 Q CA 1.778 57.616 55.803 0.059 0.000 0.833 357 Q CB -0.930 27.834 28.738 0.044 0.000 0.896 357 Q HN 0.270 nan 8.270 nan 0.000 0.434 358 V N 0.748 120.690 119.914 0.046 0.000 2.548 358 V HA -0.085 4.036 4.120 0.000 0.000 0.249 358 V C 2.812 178.946 176.094 0.066 0.000 1.055 358 V CA 1.437 63.764 62.300 0.045 0.000 1.065 358 V CB -0.918 30.922 31.823 0.028 0.000 0.681 358 V HN 0.714 nan 8.190 nan 0.000 0.462 359 A N 0.216 123.087 122.820 0.086 0.000 1.933 359 A HA -0.069 4.251 4.320 0.000 0.000 0.218 359 A C 2.392 180.011 177.584 0.059 0.000 1.175 359 A CA 2.047 54.148 52.037 0.107 0.000 0.628 359 A CB -0.585 18.516 19.000 0.168 0.000 0.814 359 A HN 0.544 nan 8.150 nan 0.000 0.444 360 A N -0.312 122.584 122.820 0.126 0.000 1.874 360 A HA 0.312 4.632 4.320 0.000 0.000 0.214 360 A C 2.486 180.124 177.584 0.090 0.000 1.189 360 A CA 1.638 53.810 52.037 0.226 0.000 0.615 360 A CB -1.011 18.174 19.000 0.307 0.000 0.830 360 A HN 1.022 nan 8.150 nan 0.000 0.443 361 A N -0.275 122.586 122.820 0.069 0.000 1.978 361 A HA 0.287 4.608 4.320 0.000 0.000 0.220 361 A C 1.526 179.108 177.584 -0.003 0.000 1.170 361 A CA 1.468 53.528 52.037 0.039 0.000 0.636 361 A CB -1.030 17.991 19.000 0.035 0.000 0.810 361 A HN 0.783 nan 8.150 nan 0.000 0.448 362 G N -1.688 107.102 108.800 -0.018 0.000 2.461 362 G HA2 0.473 4.433 3.960 0.000 0.000 0.329 362 G HA3 0.473 4.433 3.960 0.000 0.000 0.329 362 G C 0.355 175.184 174.900 -0.118 0.000 1.170 362 G CA -0.165 44.917 45.100 -0.030 0.000 0.935 362 G HN 0.676 nan 8.290 nan 0.000 0.492 363 G N -0.547 108.195 108.800 -0.098 0.000 2.254 363 G HA2 0.317 4.277 3.960 0.000 0.000 0.253 363 G HA3 0.317 4.277 3.960 0.000 0.000 0.253 363 G C 1.233 176.020 174.900 -0.188 0.000 1.246 363 G CA 0.597 45.603 45.100 -0.155 0.000 0.946 363 G HN 0.952 nan 8.290 nan 0.000 0.474 364 T N 1.075 115.433 114.554 -0.325 0.000 3.072 364 T HA 0.055 4.405 4.350 0.000 0.000 0.266 364 T C 1.087 175.687 174.700 -0.166 0.000 1.127 364 T CA 0.335 62.261 62.100 -0.291 0.000 1.107 364 T CB -0.185 68.412 68.868 -0.451 0.000 0.910 364 T HN 0.253 nan 8.240 nan 0.000 0.513 365 L N 2.105 123.241 121.223 -0.145 0.000 2.421 365 L HA 0.351 4.691 4.340 0.000 0.000 0.263 365 L C 1.712 178.523 176.870 -0.100 0.000 1.122 365 L CA -0.557 54.215 54.840 -0.112 0.000 0.804 365 L CB 0.741 42.742 42.059 -0.096 0.000 1.150 365 L HN 0.128 nan 8.230 nan 0.000 0.457 366 D N 0.336 120.676 120.400 -0.100 0.000 2.311 366 D HA -0.150 4.490 4.640 0.000 0.000 0.212 366 D C 1.782 178.035 176.300 -0.079 0.000 0.972 366 D CA 1.092 55.028 54.000 -0.106 0.000 0.887 366 D CB -0.136 40.602 40.800 -0.103 0.000 0.915 366 D HN 0.659 nan 8.370 nan 0.000 0.497 367 G N 0.879 109.646 108.800 -0.057 0.000 2.547 367 G HA2 -0.333 3.627 3.960 0.000 0.000 0.221 367 G HA3 -0.333 3.627 3.960 0.000 0.000 0.221 367 G C 1.480 176.381 174.900 0.002 0.000 1.140 367 G CA 1.278 46.361 45.100 -0.028 0.000 0.760 367 G HN 0.426 nan 8.290 nan 0.000 0.583 368 L N 1.145 122.372 121.223 0.007 0.000 2.046 368 L HA 0.104 4.444 4.340 0.000 0.000 0.208 368 L C 3.155 180.117 176.870 0.154 0.000 1.077 368 L CA 2.837 57.733 54.840 0.093 0.000 0.747 368 L CB -0.771 41.352 42.059 0.106 0.000 0.896 368 L HN 0.269 nan 8.230 nan 0.000 0.432 369 R N -0.308 120.135 120.500 -0.095 0.000 2.148 369 R HA -0.087 4.253 4.340 0.000 0.000 0.227 369 R C 2.021 178.309 176.300 -0.020 0.000 1.103 369 R CA 1.688 57.578 56.100 -0.350 0.000 0.983 369 R CB -1.477 28.555 30.300 -0.446 0.000 0.874 369 R HN 0.748 nan 8.270 nan 0.000 0.451 370 Q N 0.090 119.900 119.800 0.016 0.000 2.119 370 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 370 Q C 2.278 178.342 176.000 0.107 0.000 0.972 370 Q CA 1.522 57.353 55.803 0.047 0.000 0.847 370 Q CB -0.093 28.655 28.738 0.016 0.000 0.903 370 Q HN 0.479 nan 8.270 nan 0.000 0.433 371 V N 0.520 120.522 119.914 0.147 0.000 2.407 371 V HA -0.241 3.879 4.120 0.000 0.000 0.248 371 V C 1.870 178.089 176.094 0.208 0.000 1.055 371 V CA 1.590 63.981 62.300 0.153 0.000 1.049 371 V CB -0.764 31.145 31.823 0.144 0.000 0.662 371 V HN 0.290 nan 8.190 nan 0.000 0.455 372 F N 0.837 120.797 119.950 0.017 0.000 2.111 372 F HA -0.164 4.363 4.527 0.000 0.000 0.300 372 F C 1.628 177.436 175.800 0.014 0.000 1.088 372 F CA 1.289 59.302 58.000 0.022 0.000 1.243 372 F CB -0.331 38.694 39.000 0.042 0.000 0.996 372 F HN 0.358 nan 8.300 nan 0.000 0.483 382 D N 0.431 120.795 120.400 -0.060 0.000 2.313 382 D HA 0.246 4.886 4.640 0.000 0.000 0.247 382 D C -0.558 175.725 176.300 -0.028 0.000 1.094 382 D CA -0.188 53.807 54.000 -0.007 0.000 0.925 382 D CB 0.299 41.145 40.800 0.076 0.000 1.188 382 D HN 0.084 nan 8.370 nan 0.000 0.430 383 D N 1.719 122.124 120.400 0.009 0.000 2.488 383 D HA 0.076 4.716 4.640 0.000 0.000 0.238 383 D C -0.036 176.303 176.300 0.064 0.000 1.138 383 D CA 0.381 54.398 54.000 0.027 0.000 0.873 383 D CB 0.750 41.591 40.800 0.069 0.000 1.183 383 D HN 0.344 nan 8.370 nan 0.000 0.458 384 I N 0.348 120.958 120.570 0.067 0.000 2.378 384 I HA 0.500 4.670 4.170 0.000 0.000 0.291 384 I C -1.320 174.855 176.117 0.096 0.000 0.992 384 I CA -0.555 60.811 61.300 0.110 0.000 1.154 384 I CB 1.092 39.175 38.000 0.137 0.000 1.315 384 I HN 0.352 nan 8.210 nan 0.000 0.448 385 A N 8.076 130.962 122.820 0.110 0.000 2.437 385 A HA 0.696 5.016 4.320 0.000 0.000 0.293 385 A C -1.643 175.959 177.584 0.029 0.000 1.038 385 A CA -0.528 51.542 52.037 0.055 0.000 0.708 385 A CB 1.464 20.485 19.000 0.034 0.000 1.251 385 A HN 0.712 nan 8.150 nan 0.000 0.409 386 L N 0.660 121.847 121.223 -0.060 0.000 2.408 386 L HA 0.921 5.261 4.340 0.000 0.000 0.268 386 L C -1.032 175.740 176.870 -0.164 0.000 0.986 386 L CA -0.677 54.013 54.840 -0.249 0.000 0.820 386 L CB 1.733 43.478 42.059 -0.522 0.000 1.303 386 L HN 0.678 nan 8.230 nan 0.000 0.411 387 L N 3.806 124.926 121.223 -0.171 0.000 2.333 387 L HA 0.871 5.211 4.340 0.000 0.000 0.280 387 L C -1.361 175.437 176.870 -0.119 0.000 1.004 387 L CA -0.720 54.091 54.840 -0.048 0.000 0.820 387 L CB 1.887 43.972 42.059 0.043 0.000 1.247 387 L HN 0.629 nan 8.230 nan 0.000 0.416 388 V N 5.759 125.620 119.914 -0.087 0.000 2.407 388 V HA 0.378 4.498 4.120 0.000 0.000 0.291 388 V C -0.452 175.585 176.094 -0.094 0.000 1.018 388 V CA -0.632 61.602 62.300 -0.110 0.000 0.842 388 V CB 1.535 33.273 31.823 -0.142 0.000 0.996 388 V HN 0.649 nan 8.190 nan 0.000 0.426 389 L N 3.015 124.165 121.223 -0.122 0.000 2.322 389 L HA 1.002 5.342 4.340 0.000 0.000 0.281 389 L C -0.123 176.607 176.870 -0.234 0.000 1.014 389 L CA 0.035 54.684 54.840 -0.318 0.000 0.815 389 L CB 1.869 43.682 42.059 -0.411 0.000 1.247 389 L HN 0.446 nan 8.230 nan 0.000 0.421 390 S N 2.327 117.842 115.700 -0.309 0.000 2.569 390 S HA 0.810 5.281 4.470 0.000 0.000 0.280 390 S C -1.093 173.394 174.600 -0.188 0.000 1.111 390 S CA -0.896 57.218 58.200 -0.144 0.000 0.887 390 S CB 2.191 65.327 63.200 -0.107 0.000 1.095 390 S HN 0.795 nan 8.310 nan 0.000 0.476 391 R N 1.942 122.398 120.500 -0.073 0.000 2.548 391 R HA 0.564 4.904 4.340 0.000 0.000 0.280 391 R C -1.761 174.522 176.300 -0.029 0.000 1.061 391 R CA -0.328 55.718 56.100 -0.090 0.000 0.915 391 R CB 0.904 31.140 30.300 -0.107 0.000 1.210 391 R HN 1.005 nan 8.270 nan 0.000 0.442 392 N N 0.000 118.672 118.700 -0.047 0.000 1.763 392 N HA 0.000 4.740 4.740 0.000 0.000 0.220 392 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 392 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 392 N HN 0.000 nan 8.380 nan 0.000 0.667