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 2vvd_1_A DATA FIRST_RESID 166 DATA SEQUENCE DEEIRVFKEY SARAKYAQNE GRTALEANNV PFFDIDVPPE LDGVPFSLKA DATA SEQUENCE RVRHKSKGVD GLGDYTSISV KPAFYITEGD ETTDTLIKYT SYGSTGSHSG DATA SEQUENCE YDFDDNTLDV XVTLSAGVHR VFPVETELDY DAVQEVQHDW YDESFTTFIE DATA SEQUENCE VYSDDPLLTV KG 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 166 D HA 0.000 nan 4.640 nan 0.000 0.175 166 D C 0.000 176.299 176.300 -0.002 0.000 2.045 166 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 166 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 167 E N 1.401 121.599 120.200 -0.003 0.000 1.936 167 E HA 0.418 4.768 4.350 0.000 0.000 0.267 167 E C -0.398 176.200 176.600 -0.003 0.000 1.076 167 E CA -0.195 56.207 56.400 0.004 0.000 0.870 167 E CB 0.307 30.012 29.700 0.008 0.000 1.093 167 E HN 0.462 nan 8.360 nan 0.000 0.411 168 E N 2.756 122.955 120.200 -0.000 0.000 2.383 168 E HA 0.157 4.507 4.350 0.000 0.000 0.264 168 E C -0.326 176.272 176.600 -0.003 0.000 1.050 168 E CA 0.098 56.491 56.400 -0.012 0.000 0.896 168 E CB 0.810 30.501 29.700 -0.014 0.000 0.982 168 E HN 0.406 nan 8.360 nan 0.000 0.424 169 I N 2.224 122.776 120.570 -0.030 0.000 2.478 169 I HA 0.243 4.413 4.170 0.000 0.000 0.287 169 I C -0.303 175.777 176.117 -0.062 0.000 1.042 169 I CA -0.569 60.717 61.300 -0.023 0.000 1.067 169 I CB 1.541 39.481 38.000 -0.100 0.000 1.233 169 I HN 0.449 nan 8.210 nan 0.000 0.431 170 R N 5.932 126.393 120.500 -0.066 0.000 2.205 170 R HA 0.519 4.859 4.340 0.000 0.000 0.342 170 R C -1.117 174.994 176.300 -0.314 0.000 1.058 170 R CA -0.340 55.619 56.100 -0.235 0.000 0.904 170 R CB 0.698 30.800 30.300 -0.329 0.000 1.089 170 R HN 0.426 nan 8.270 nan 0.000 0.471 171 V N 6.617 126.364 119.914 -0.279 0.000 2.530 171 V HA 0.114 4.235 4.120 0.000 0.000 0.282 171 V C 0.526 176.370 176.094 -0.417 0.000 1.048 171 V CA 0.069 62.235 62.300 -0.225 0.000 0.997 171 V CB 0.901 32.636 31.823 -0.147 0.000 0.987 171 V HN 0.771 nan 8.190 nan 0.000 0.477 172 F N 2.032 121.851 119.950 -0.218 0.000 2.343 172 F HA 0.376 4.903 4.527 -0.000 0.000 0.286 172 F C 1.083 176.614 175.800 -0.449 0.000 1.057 172 F CA 0.634 58.391 58.000 -0.404 0.000 1.365 172 F CB 0.354 38.850 39.000 -0.839 0.000 1.114 172 F HN 0.301 nan 8.300 nan 0.000 0.545 173 K N -0.035 120.189 120.400 -0.293 0.000 2.597 173 K HA 0.327 4.648 4.320 0.000 0.000 0.282 173 K C -1.387 175.000 176.600 -0.354 0.000 0.975 173 K CA -0.514 55.547 56.287 -0.377 0.000 0.867 173 K CB 2.126 34.312 32.500 -0.524 0.000 1.465 173 K HN -0.028 nan 8.250 nan 0.000 0.417 174 E N 0.973 120.907 120.200 -0.443 0.000 2.238 174 E HA 0.492 4.842 4.350 0.000 0.000 0.267 174 E C -1.163 175.144 176.600 -0.489 0.000 0.887 174 E CA -0.744 55.479 56.400 -0.295 0.000 0.769 174 E CB 1.732 31.345 29.700 -0.145 0.000 1.187 174 E HN 0.293 nan 8.360 nan 0.000 0.416 175 Y N 0.202 120.545 120.300 0.071 0.000 2.391 175 Y HA 0.136 4.686 4.550 0.000 0.000 0.341 175 Y C 0.977 176.910 175.900 0.054 0.000 0.965 175 Y CA -0.622 57.520 58.100 0.069 0.000 1.067 175 Y CB 2.081 40.610 38.460 0.115 0.000 1.199 175 Y HN 0.586 nan 8.280 nan 0.000 0.450 176 S N 0.731 116.537 115.700 0.176 0.000 2.483 176 S HA 0.379 4.849 4.470 0.000 0.000 0.221 176 S C 0.883 175.541 174.600 0.096 0.000 1.030 176 S CA 0.181 58.442 58.200 0.102 0.000 0.925 176 S CB 0.037 63.272 63.200 0.059 0.000 0.795 176 S HN 0.620 nan 8.310 nan 0.000 0.511 177 A N 2.379 125.271 122.820 0.120 0.000 2.388 177 A HA 0.524 4.844 4.320 0.000 0.000 0.257 177 A C 0.328 177.944 177.584 0.054 0.000 1.095 177 A CA -0.712 51.368 52.037 0.072 0.000 0.791 177 A CB 0.163 19.205 19.000 0.069 0.000 1.029 177 A HN 0.476 nan 8.150 nan 0.000 0.489 178 R N 0.907 121.409 120.500 0.002 0.000 2.570 178 R HA 0.271 4.611 4.340 0.000 0.000 0.277 178 R C 0.543 176.810 176.300 -0.054 0.000 1.039 178 R CA 0.404 56.479 56.100 -0.041 0.000 1.065 178 R CB 0.422 30.663 30.300 -0.099 0.000 0.964 178 R HN 0.806 nan 8.270 nan 0.000 0.428 179 A N 3.692 126.493 122.820 -0.032 0.000 2.407 179 A HA 0.141 4.461 4.320 0.000 0.000 0.248 179 A C -0.027 177.476 177.584 -0.135 0.000 1.082 179 A CA -0.140 51.892 52.037 -0.010 0.000 0.785 179 A CB 0.386 19.510 19.000 0.207 0.000 1.020 179 A HN 0.631 nan 8.150 nan 0.000 0.489 180 K N 0.617 120.964 120.400 -0.088 0.000 2.118 180 K HA 0.344 4.665 4.320 0.000 0.000 0.264 180 K C -1.270 175.272 176.600 -0.098 0.000 1.000 180 K CA -0.178 56.045 56.287 -0.106 0.000 0.929 180 K CB 0.662 33.200 32.500 0.063 0.000 1.021 180 K HN 0.618 nan 8.250 nan 0.000 0.463 181 Y N 0.764 121.061 120.300 -0.004 0.000 2.620 181 Y HA 0.200 4.750 4.550 0.000 0.000 0.330 181 Y C 0.479 176.475 175.900 0.161 0.000 1.186 181 Y CA 0.004 58.153 58.100 0.081 0.000 1.467 181 Y CB 0.641 39.048 38.460 -0.088 0.000 1.262 181 Y HN 0.536 nan 8.280 nan 0.000 0.550 182 A N 3.741 126.785 122.820 0.373 0.000 2.488 182 A HA 0.483 4.803 4.320 0.000 0.000 0.295 182 A C -0.972 176.631 177.584 0.032 0.000 1.045 182 A CA -1.060 51.020 52.037 0.072 0.000 0.703 182 A CB 1.113 20.163 19.000 0.083 0.000 1.271 182 A HN 0.744 nan 8.150 nan 0.000 0.400 183 Q N 0.706 120.264 119.800 -0.404 0.000 2.249 183 Q HA 0.232 4.572 4.340 0.000 0.000 0.226 183 Q C -0.181 175.714 176.000 -0.175 0.000 0.983 183 Q CA -0.909 54.634 55.803 -0.434 0.000 0.930 183 Q CB 0.836 29.071 28.738 -0.837 0.000 1.193 183 Q HN 0.666 nan 8.270 nan 0.000 0.508 184 N N 1.617 120.117 118.700 -0.333 0.000 2.671 184 N HA -0.036 4.704 4.740 0.000 0.000 0.274 184 N C -0.540 174.788 175.510 -0.303 0.000 1.188 184 N CA 0.341 53.073 53.050 -0.529 0.000 1.065 184 N CB 0.162 38.248 38.487 -0.668 0.000 1.415 184 N HN 0.483 nan 8.380 nan 0.000 0.511 185 E N 0.824 120.908 120.200 -0.193 0.000 2.501 185 E HA 0.231 4.581 4.350 0.000 0.000 0.200 185 E C 0.579 177.117 176.600 -0.104 0.000 1.016 185 E CA -0.310 56.020 56.400 -0.117 0.000 0.921 185 E CB 0.199 29.884 29.700 -0.026 0.000 1.034 185 E HN 0.648 nan 8.360 nan 0.000 0.468 186 G N 1.810 110.526 108.800 -0.141 0.000 2.730 186 G HA2 -0.290 3.670 3.960 0.000 0.000 0.686 186 G HA3 -0.290 3.670 3.960 0.000 0.000 0.686 186 G C 0.162 174.981 174.900 -0.136 0.000 1.343 186 G CA -0.135 44.895 45.100 -0.116 0.000 0.826 186 G HN 0.214 nan 8.290 nan 0.000 0.582 187 R N -0.437 120.009 120.500 -0.090 0.000 2.083 187 R HA -0.115 4.225 4.340 0.000 0.000 0.237 187 R C 2.748 178.976 176.300 -0.120 0.000 1.137 187 R CA 2.695 58.743 56.100 -0.087 0.000 0.951 187 R CB -0.736 29.603 30.300 0.065 0.000 0.851 187 R HN 0.691 nan 8.270 nan 0.000 0.434 188 T N 0.620 115.128 114.554 -0.077 0.000 2.746 188 T HA -0.115 4.235 4.350 0.000 0.000 0.267 188 T C 1.822 176.464 174.700 -0.097 0.000 1.039 188 T CA 1.382 63.441 62.100 -0.068 0.000 1.142 188 T CB -0.291 68.546 68.868 -0.052 0.000 0.866 188 T HN 0.465 nan 8.240 nan 0.000 0.444 189 A N 1.064 123.819 122.820 -0.108 0.000 1.877 189 A HA 0.012 4.332 4.320 0.000 0.000 0.216 189 A C 2.206 179.671 177.584 -0.199 0.000 1.186 189 A CA 1.214 53.178 52.037 -0.123 0.000 0.620 189 A CB -0.777 18.197 19.000 -0.042 0.000 0.822 189 A HN 0.353 nan 8.150 nan 0.000 0.443 190 L N -0.060 121.045 121.223 -0.195 0.000 2.056 190 L HA -0.146 4.194 4.340 0.000 0.000 0.207 190 L C 2.443 179.209 176.870 -0.173 0.000 1.078 190 L CA 1.965 56.671 54.840 -0.224 0.000 0.749 190 L CB -0.663 41.038 42.059 -0.597 0.000 0.901 190 L HN 0.456 nan 8.230 nan 0.000 0.433 191 E N -0.673 119.454 120.200 -0.121 0.000 2.110 191 E HA -0.207 4.143 4.350 0.000 0.000 0.193 191 E C 2.246 178.845 176.600 -0.002 0.000 0.988 191 E CA 0.998 57.431 56.400 0.054 0.000 0.804 191 E CB -0.225 29.526 29.700 0.084 0.000 0.745 191 E HN 0.510 nan 8.360 nan 0.000 0.458 192 A N 1.780 124.550 122.820 -0.084 0.000 1.978 192 A HA -0.160 4.160 4.320 0.000 0.000 0.220 192 A C 1.664 179.164 177.584 -0.141 0.000 1.170 192 A CA 1.159 53.133 52.037 -0.104 0.000 0.636 192 A CB -0.212 18.706 19.000 -0.137 0.000 0.810 192 A HN 0.149 nan 8.150 nan 0.000 0.448 193 N N -0.056 118.506 118.700 -0.228 0.000 2.276 193 N HA -0.017 4.723 4.740 0.000 0.000 0.212 193 N C -0.131 175.346 175.510 -0.054 0.000 1.127 193 N CA 0.305 53.207 53.050 -0.247 0.000 0.834 193 N CB 0.029 38.108 38.487 -0.681 0.000 1.014 193 N HN 0.487 nan 8.380 nan 0.000 0.491 194 N N 0.674 119.382 118.700 0.012 0.000 2.696 194 N HA -0.174 4.567 4.740 0.000 0.000 0.256 194 N C -1.339 174.244 175.510 0.121 0.000 1.031 194 N CA 0.200 53.301 53.050 0.085 0.000 0.730 194 N CB -1.336 37.186 38.487 0.059 0.000 0.894 194 N HN -0.085 nan 8.380 nan 0.000 0.544 195 V N 1.999 122.018 119.914 0.176 0.000 2.353 195 V HA 0.336 4.456 4.120 0.000 0.000 0.264 195 V C -1.545 174.767 176.094 0.363 0.000 1.049 195 V CA -1.252 61.184 62.300 0.227 0.000 0.896 195 V CB 0.935 32.888 31.823 0.218 0.000 1.025 195 V HN 0.280 nan 8.190 nan 0.000 0.475 196 P HA 0.194 nan 4.420 nan 0.000 0.267 196 P C -0.691 176.690 177.300 0.135 0.000 1.201 196 P CA 0.290 63.450 63.100 0.099 0.000 0.775 196 P CB 0.310 32.001 31.700 -0.014 0.000 0.854 197 F N 0.397 120.389 119.950 0.068 0.000 2.692 197 F HA 0.830 5.357 4.527 0.001 0.000 0.320 197 F C -1.315 174.565 175.800 0.134 0.000 1.123 197 F CA -1.557 56.350 58.000 -0.155 0.000 0.961 197 F CB 1.041 39.642 39.000 -0.667 0.000 1.383 197 F HN 0.283 nan 8.300 nan 0.000 0.483 198 F N -1.050 118.989 119.950 0.147 0.000 2.613 198 F HA 0.738 5.265 4.527 -0.000 0.000 0.310 198 F C -1.682 174.189 175.800 0.118 0.000 1.085 198 F CA -1.047 57.026 58.000 0.123 0.000 0.945 198 F CB 1.527 40.572 39.000 0.075 0.000 1.298 198 F HN 0.376 nan 8.300 nan 0.000 0.455 199 D N 2.458 123.002 120.400 0.240 0.000 2.163 199 D HA 0.455 5.095 4.640 0.000 0.000 0.248 199 D C -0.925 175.472 176.300 0.163 0.000 1.035 199 D CA -0.015 54.027 54.000 0.070 0.000 0.872 199 D CB 2.667 43.529 40.800 0.103 0.000 1.183 199 D HN 0.807 nan 8.370 nan 0.000 0.445 200 I N 1.185 121.776 120.570 0.035 0.000 2.418 200 I HA 0.153 4.323 4.170 0.000 0.000 0.287 200 I C -1.038 175.135 176.117 0.094 0.000 1.008 200 I CA -0.690 60.664 61.300 0.090 0.000 1.104 200 I CB 1.419 39.380 38.000 -0.065 0.000 1.264 200 I HN 0.038 nan 8.210 nan 0.000 0.438 201 D N 7.421 127.884 120.400 0.105 0.000 2.411 201 D HA 0.179 4.819 4.640 0.000 0.000 0.225 201 D C -0.597 175.738 176.300 0.059 0.000 1.156 201 D CA -0.085 53.957 54.000 0.069 0.000 0.874 201 D CB 1.171 42.002 40.800 0.053 0.000 1.034 201 D HN 0.201 nan 8.370 nan 0.000 0.502 202 V N 7.344 127.307 119.914 0.083 0.000 2.439 202 V HA 0.220 4.340 4.120 0.000 0.000 0.271 202 V C -1.617 174.492 176.094 0.025 0.000 1.040 202 V CA -1.107 61.219 62.300 0.042 0.000 1.002 202 V CB 0.952 32.849 31.823 0.123 0.000 1.000 202 V HN 0.521 nan 8.190 nan 0.000 0.477 203 P HA 0.247 nan 4.420 nan 0.000 0.274 203 P C -2.342 174.961 177.300 0.005 0.000 1.237 203 P CA -1.867 61.230 63.100 -0.005 0.000 0.793 203 P CB 0.681 32.369 31.700 -0.021 0.000 0.977 204 P HA -0.206 nan 4.420 nan 0.000 0.217 204 P C 1.429 178.739 177.300 0.016 0.000 1.151 204 P CA 1.704 64.813 63.100 0.016 0.000 0.849 204 P CB -0.211 31.496 31.700 0.011 0.000 0.787 205 E N -0.217 119.988 120.200 0.007 0.000 2.418 205 E HA -0.108 4.242 4.350 0.000 0.000 0.197 205 E C 1.369 177.975 176.600 0.011 0.000 1.026 205 E CA 0.875 57.280 56.400 0.008 0.000 0.862 205 E CB -0.852 28.848 29.700 0.001 0.000 0.799 205 E HN 0.334 nan 8.360 nan 0.000 0.518 206 L N 1.419 122.645 121.223 0.005 0.000 2.769 206 L HA 0.191 4.531 4.340 0.000 0.000 0.240 206 L C 0.226 177.132 176.870 0.059 0.000 1.163 206 L CA -0.491 54.359 54.840 0.016 0.000 0.962 206 L CB 0.259 42.279 42.059 -0.065 0.000 1.258 206 L HN -0.095 nan 8.230 nan 0.000 0.513 207 D N 0.998 121.430 120.400 0.053 0.000 2.426 207 D HA 0.186 4.826 4.640 0.000 0.000 0.261 207 D C 1.364 177.706 176.300 0.071 0.000 1.245 207 D CA 1.236 55.277 54.000 0.068 0.000 0.917 207 D CB 0.513 41.345 40.800 0.053 0.000 1.123 207 D HN 0.307 nan 8.370 nan 0.000 0.508 208 G N 2.712 111.563 108.800 0.084 0.000 2.153 208 G HA2 -0.220 3.741 3.960 0.000 0.000 0.252 208 G HA3 -0.220 3.741 3.960 0.000 0.000 0.252 208 G C 0.146 175.093 174.900 0.077 0.000 0.994 208 G CA 0.288 45.431 45.100 0.071 0.000 0.698 208 G HN 0.582 nan 8.290 nan 0.000 0.521 209 V N 1.554 121.534 119.914 0.110 0.000 2.370 209 V HA 0.443 4.563 4.120 0.000 0.000 0.283 209 V C -1.639 174.562 176.094 0.179 0.000 1.023 209 V CA -1.784 60.588 62.300 0.120 0.000 0.857 209 V CB 1.735 33.626 31.823 0.113 0.000 0.985 209 V HN 0.102 nan 8.190 nan 0.000 0.443 210 P HA 0.238 nan 4.420 nan 0.000 0.265 210 P C -0.860 176.537 177.300 0.161 0.000 1.193 210 P CA 0.282 63.419 63.100 0.061 0.000 0.765 210 P CB 0.184 31.901 31.700 0.028 0.000 0.823 211 F N -0.935 119.016 119.950 0.001 0.000 2.664 211 F HA 0.697 5.225 4.527 0.000 0.000 0.317 211 F C -0.555 175.246 175.800 0.002 0.000 1.108 211 F CA -1.396 56.609 58.000 0.007 0.000 0.957 211 F CB 1.026 40.031 39.000 0.008 0.000 1.365 211 F HN 0.111 nan 8.300 nan 0.000 0.475 212 S N 1.670 117.495 115.700 0.209 0.000 2.457 212 S HA 0.691 5.161 4.470 0.000 0.000 0.289 212 S C -1.277 173.415 174.600 0.153 0.000 1.163 212 S CA -0.441 57.815 58.200 0.093 0.000 1.078 212 S CB 0.696 63.967 63.200 0.119 0.000 0.987 212 S HN 0.700 nan 8.310 nan 0.000 0.482 213 L N 5.439 126.667 121.223 0.008 0.000 2.365 213 L HA 0.694 5.034 4.340 0.000 0.000 0.273 213 L C -0.844 176.079 176.870 0.088 0.000 1.000 213 L CA -0.074 54.777 54.840 0.018 0.000 0.819 213 L CB 1.635 43.568 42.059 -0.209 0.000 1.284 213 L HN 0.698 nan 8.230 nan 0.000 0.418 214 K N 3.018 123.412 120.400 -0.011 0.000 2.444 214 K HA 0.973 5.293 4.320 0.000 0.000 0.252 214 K C -1.613 174.970 176.600 -0.028 0.000 0.993 214 K CA -0.975 55.240 56.287 -0.119 0.000 0.847 214 K CB 2.302 34.431 32.500 -0.617 0.000 1.340 214 K HN 0.655 nan 8.250 nan 0.000 0.446 215 A N 1.224 124.109 122.820 0.108 0.000 2.520 215 A HA 0.470 4.790 4.320 0.000 0.000 0.298 215 A C -1.385 176.401 177.584 0.336 0.000 1.051 215 A CA -0.700 51.542 52.037 0.342 0.000 0.690 215 A CB 1.468 20.819 19.000 0.585 0.000 1.281 215 A HN 0.731 nan 8.150 nan 0.000 0.402 216 R N 1.975 122.740 120.500 0.441 0.000 2.242 216 R HA 0.498 4.838 4.340 0.000 0.000 0.334 216 R C -1.365 174.977 176.300 0.070 0.000 1.071 216 R CA 0.049 56.298 56.100 0.248 0.000 0.922 216 R CB 0.200 30.622 30.300 0.203 0.000 1.023 216 R HN 0.457 nan 8.270 nan 0.000 0.458 217 V N 5.701 125.571 119.914 -0.073 0.000 2.448 217 V HA 0.411 4.531 4.120 0.000 0.000 0.295 217 V C -0.113 175.740 176.094 -0.402 0.000 1.025 217 V CA -0.828 61.275 62.300 -0.329 0.000 0.859 217 V CB 1.552 33.128 31.823 -0.413 0.000 0.988 217 V HN 0.716 nan 8.190 nan 0.000 0.431 218 R N 3.453 123.685 120.500 -0.447 0.000 2.343 218 R HA 0.456 4.796 4.340 0.000 0.000 0.320 218 R C -0.934 175.060 176.300 -0.509 0.000 0.956 218 R CA -0.566 55.307 56.100 -0.378 0.000 0.836 218 R CB 0.676 30.859 30.300 -0.195 0.000 1.151 218 R HN 0.802 nan 8.270 nan 0.000 0.450 219 H N 3.863 122.828 119.070 -0.175 0.000 2.488 219 H HA 0.271 4.828 4.556 0.000 0.000 0.322 219 H C -0.656 174.583 175.328 -0.148 0.000 1.078 219 H CA -0.465 55.438 56.048 -0.242 0.000 1.260 219 H CB 1.638 31.070 29.762 -0.550 0.000 1.425 219 H HN 0.383 nan 8.280 nan 0.000 0.471 220 K N 1.804 122.236 120.400 0.054 0.000 2.637 220 K HA 0.199 4.519 4.320 0.000 0.000 0.248 220 K C 0.017 176.696 176.600 0.133 0.000 0.971 220 K CA -0.260 56.057 56.287 0.050 0.000 0.858 220 K CB 1.026 33.522 32.500 -0.006 0.000 1.170 220 K HN 0.653 nan 8.250 nan 0.000 0.443 221 S N 2.702 118.412 115.700 0.017 0.000 2.575 221 S HA 0.137 4.607 4.470 0.000 0.000 0.230 221 S C -0.001 174.496 174.600 -0.170 0.000 1.062 221 S CA -0.310 57.764 58.200 -0.210 0.000 0.913 221 S CB 0.003 62.912 63.200 -0.484 0.000 0.837 221 S HN 0.488 nan 8.310 nan 0.000 0.487 222 K N 2.246 122.556 120.400 -0.150 0.000 2.402 222 K HA 0.352 4.673 4.320 0.000 0.000 0.279 222 K C 1.082 177.630 176.600 -0.086 0.000 1.082 222 K CA 0.696 56.883 56.287 -0.166 0.000 1.080 222 K CB -0.246 32.128 32.500 -0.210 0.000 0.899 222 K HN 0.561 nan 8.250 nan 0.000 0.469 223 G N 1.619 110.381 108.800 -0.064 0.000 2.184 223 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 223 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 223 G C 0.261 175.189 174.900 0.048 0.000 0.975 223 G CA 0.051 45.144 45.100 -0.012 0.000 0.642 223 G HN 0.446 nan 8.290 nan 0.000 0.536 224 V N 1.529 121.510 119.914 0.111 0.000 2.479 224 V HA 0.357 4.477 4.120 0.000 0.000 0.281 224 V C 1.158 177.396 176.094 0.239 0.000 1.031 224 V CA 0.743 63.167 62.300 0.207 0.000 1.038 224 V CB 1.075 33.122 31.823 0.373 0.000 0.981 224 V HN 0.458 nan 8.190 nan 0.000 0.478 225 D N 3.894 124.381 120.400 0.146 0.000 3.039 225 D HA -0.213 4.427 4.640 0.000 0.000 0.222 225 D C 1.287 177.632 176.300 0.076 0.000 1.179 225 D CA 1.750 55.819 54.000 0.115 0.000 0.880 225 D CB -1.322 39.575 40.800 0.162 0.000 1.115 225 D HN 1.413 nan 8.370 nan 0.000 0.416 226 G N -0.898 107.940 108.800 0.063 0.000 2.143 226 G HA2 -0.321 3.639 3.960 0.000 0.000 0.249 226 G HA3 -0.321 3.639 3.960 0.000 0.000 0.249 226 G C 0.243 175.153 174.900 0.017 0.000 0.981 226 G CA 0.283 45.402 45.100 0.031 0.000 0.665 226 G HN 0.563 nan 8.290 nan 0.000 0.528 227 L N 1.651 122.894 121.223 0.033 0.000 2.483 227 L HA 0.587 4.927 4.340 0.000 0.000 0.276 227 L C 1.346 178.185 176.870 -0.051 0.000 1.213 227 L CA 0.819 55.649 54.840 -0.017 0.000 0.843 227 L CB 0.455 42.496 42.059 -0.031 0.000 1.107 227 L HN 0.452 nan 8.230 nan 0.000 0.487 228 G N 2.567 111.331 108.800 -0.060 0.000 2.432 228 G HA2 0.021 3.981 3.960 0.000 0.000 0.239 228 G HA3 0.021 3.981 3.960 0.000 0.000 0.239 228 G C 0.364 175.200 174.900 -0.105 0.000 1.291 228 G CA -0.298 44.775 45.100 -0.045 0.000 0.863 228 G HN 0.849 nan 8.290 nan 0.000 0.560 229 D N 0.545 120.865 120.400 -0.134 0.000 2.350 229 D HA -0.052 4.588 4.640 0.000 0.000 0.216 229 D C 0.817 176.748 176.300 -0.615 0.000 0.968 229 D CA 1.198 54.980 54.000 -0.364 0.000 0.894 229 D CB 0.154 40.691 40.800 -0.437 0.000 0.909 229 D HN 0.593 nan 8.370 nan 0.000 0.520 230 Y N -0.352 119.899 120.300 -0.081 0.000 2.557 230 Y HA 0.188 4.738 4.550 0.001 0.000 0.247 230 Y C 0.628 176.467 175.900 -0.102 0.000 1.164 230 Y CA -0.297 57.752 58.100 -0.086 0.000 1.218 230 Y CB 0.251 38.676 38.460 -0.059 0.000 1.210 230 Y HN -0.313 nan 8.280 nan 0.000 0.529 231 T N 0.938 115.471 114.554 -0.035 0.000 2.853 231 T HA 0.023 4.374 4.350 0.000 0.000 0.298 231 T C 0.421 175.042 174.700 -0.132 0.000 0.978 231 T CA 0.093 62.148 62.100 -0.075 0.000 1.152 231 T CB 0.747 69.548 68.868 -0.111 0.000 0.914 231 T HN 0.175 nan 8.240 nan 0.000 0.539 232 S N 3.708 119.351 115.700 -0.095 0.000 2.505 232 S HA 0.376 4.847 4.470 0.000 0.000 0.276 232 S C -0.277 174.260 174.600 -0.106 0.000 1.274 232 S CA -0.814 57.316 58.200 -0.117 0.000 1.053 232 S CB -0.132 63.030 63.200 -0.064 0.000 0.919 232 S HN 0.460 nan 8.310 nan 0.000 0.490 233 I N 4.604 125.105 120.570 -0.116 0.000 2.411 233 I HA 0.260 4.431 4.170 0.000 0.000 0.284 233 I C 0.189 176.378 176.117 0.120 0.000 1.012 233 I CA -0.357 60.933 61.300 -0.017 0.000 1.119 233 I CB 1.213 39.147 38.000 -0.109 0.000 1.261 233 I HN 0.526 nan 8.210 nan 0.000 0.448 234 S N 5.701 121.450 115.700 0.081 0.000 2.548 234 S HA 0.577 5.047 4.470 0.000 0.000 0.277 234 S C 0.113 174.743 174.600 0.051 0.000 1.315 234 S CA -0.525 57.716 58.200 0.069 0.000 1.050 234 S CB 1.376 64.608 63.200 0.054 0.000 0.918 234 S HN 0.483 nan 8.310 nan 0.000 0.497 235 V N 0.938 120.826 119.914 -0.043 0.000 2.962 235 V HA 0.841 4.961 4.120 0.000 0.000 0.313 235 V C -0.806 175.191 176.094 -0.161 0.000 1.099 235 V CA -1.019 61.196 62.300 -0.142 0.000 0.971 235 V CB 1.949 33.466 31.823 -0.510 0.000 1.028 235 V HN 0.830 nan 8.190 nan 0.000 0.430 236 K N 3.656 123.977 120.400 -0.133 0.000 2.805 236 K HA 0.439 4.759 4.320 0.000 0.000 0.276 236 K C -3.077 173.433 176.600 -0.150 0.000 1.209 236 K CA -1.037 55.135 56.287 -0.192 0.000 1.065 236 K CB 2.131 34.582 32.500 -0.083 0.000 1.363 236 K HN 0.677 nan 8.250 nan 0.000 0.546 237 P HA 0.259 nan 4.420 nan 0.000 0.274 237 P C -1.019 176.218 177.300 -0.106 0.000 1.231 237 P CA -0.319 62.720 63.100 -0.103 0.000 0.790 237 P CB 1.639 33.228 31.700 -0.186 0.000 0.951 238 A N 1.421 124.211 122.820 -0.051 0.000 2.594 238 A HA 0.710 5.030 4.320 0.000 0.000 0.291 238 A C -1.428 176.023 177.584 -0.223 0.000 1.105 238 A CA -0.533 51.438 52.037 -0.111 0.000 0.694 238 A CB 0.862 19.856 19.000 -0.010 0.000 1.291 238 A HN 0.284 nan 8.150 nan 0.000 0.410 239 F N 0.892 120.914 119.950 0.119 0.000 2.408 239 F HA 0.562 5.089 4.527 -0.000 0.000 0.344 239 F C -0.622 175.368 175.800 0.317 0.000 1.112 239 F CA -0.314 57.736 58.000 0.084 0.000 1.096 239 F CB 1.012 40.040 39.000 0.046 0.000 1.129 239 F HN 0.351 nan 8.300 nan 0.000 0.486 240 Y N 4.152 124.658 120.300 0.343 0.000 2.331 240 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 240 Y C 0.055 176.127 175.900 0.286 0.000 0.976 240 Y CA -1.766 56.508 58.100 0.290 0.000 1.137 240 Y CB 0.952 39.539 38.460 0.213 0.000 1.172 240 Y HN 0.336 nan 8.280 nan 0.000 0.478 241 I N 2.957 123.770 120.570 0.406 0.000 2.498 241 I HA 0.251 4.421 4.170 0.000 0.000 0.290 241 I C -0.070 176.163 176.117 0.193 0.000 1.032 241 I CA -1.165 60.257 61.300 0.204 0.000 1.073 241 I CB 2.324 40.372 38.000 0.080 0.000 1.251 241 I HN 0.539 nan 8.210 nan 0.000 0.426 242 T N 0.506 115.154 114.554 0.156 0.000 2.867 242 T HA 0.025 4.376 4.350 0.000 0.000 0.297 242 T C 0.870 175.703 174.700 0.221 0.000 0.989 242 T CA -0.199 61.994 62.100 0.155 0.000 1.159 242 T CB 1.341 70.271 68.868 0.104 0.000 0.928 242 T HN 0.807 nan 8.240 nan 0.000 0.538 243 E N 2.832 123.123 120.200 0.151 0.000 2.106 243 E HA 0.009 4.359 4.350 0.000 0.000 0.192 243 E C 1.300 178.039 176.600 0.232 0.000 0.984 243 E CA 0.904 57.394 56.400 0.149 0.000 0.806 243 E CB -0.330 29.413 29.700 0.071 0.000 0.750 243 E HN 0.894 nan 8.360 nan 0.000 0.458 244 G N 0.408 109.290 108.800 0.138 0.000 2.641 244 G HA2 0.135 4.096 3.960 0.000 0.000 0.239 244 G HA3 0.135 4.096 3.960 0.000 0.000 0.239 244 G C -0.403 174.451 174.900 -0.076 0.000 1.402 244 G CA 0.091 45.219 45.100 0.048 0.000 1.046 244 G HN 0.321 nan 8.290 nan 0.000 0.565 245 D N -1.577 118.734 120.400 -0.150 0.000 2.440 245 D HA 0.073 4.713 4.640 0.000 0.000 0.269 245 D C 1.368 177.588 176.300 -0.133 0.000 1.249 245 D CA -0.149 53.718 54.000 -0.222 0.000 1.055 245 D CB 0.237 40.929 40.800 -0.181 0.000 1.104 245 D HN 0.437 nan 8.370 nan 0.000 0.561 246 E N -0.892 119.225 120.200 -0.138 0.000 2.472 246 E HA -0.150 4.200 4.350 0.000 0.000 0.200 246 E C 1.069 177.609 176.600 -0.101 0.000 1.046 246 E CA 1.260 57.580 56.400 -0.132 0.000 0.871 246 E CB -0.822 28.785 29.700 -0.155 0.000 0.806 246 E HN 0.583 nan 8.360 nan 0.000 0.533 247 T N -1.801 112.707 114.554 -0.076 0.000 3.069 247 T HA 0.066 4.416 4.350 0.000 0.000 0.252 247 T C 0.989 175.666 174.700 -0.039 0.000 1.053 247 T CA 0.299 62.366 62.100 -0.054 0.000 0.964 247 T CB -0.155 68.685 68.868 -0.046 0.000 1.005 247 T HN 0.213 nan 8.240 nan 0.000 0.532 248 T N -1.142 113.391 114.554 -0.035 0.000 2.881 248 T HA 0.502 4.852 4.350 0.000 0.000 0.278 248 T C 0.303 174.998 174.700 -0.008 0.000 0.982 248 T CA -0.388 61.700 62.100 -0.020 0.000 0.989 248 T CB 1.828 70.687 68.868 -0.014 0.000 1.058 248 T HN -0.022 nan 8.240 nan 0.000 0.529 249 D N -0.489 119.905 120.400 -0.010 0.000 2.463 249 D HA 0.163 4.804 4.640 0.000 0.000 0.237 249 D C 0.319 176.610 176.300 -0.016 0.000 1.013 249 D CA 0.321 54.312 54.000 -0.015 0.000 0.910 249 D CB 0.240 41.022 40.800 -0.030 0.000 1.080 249 D HN 0.629 nan 8.370 nan 0.000 0.498 250 T N 1.388 115.932 114.554 -0.017 0.000 2.867 250 T HA 0.262 4.612 4.350 0.000 0.000 0.297 250 T C 0.047 174.743 174.700 -0.008 0.000 0.989 250 T CA 0.269 62.352 62.100 -0.029 0.000 1.159 250 T CB 0.369 69.222 68.868 -0.027 0.000 0.928 250 T HN 0.026 nan 8.240 nan 0.000 0.538 251 L N 4.100 125.296 121.223 -0.046 0.000 2.334 251 L HA 0.615 4.955 4.340 0.000 0.000 0.276 251 L C -0.051 176.775 176.870 -0.074 0.000 1.014 251 L CA -0.994 53.838 54.840 -0.014 0.000 0.815 251 L CB 1.605 43.641 42.059 -0.038 0.000 1.268 251 L HN 0.493 nan 8.230 nan 0.000 0.428 252 I N 2.161 122.737 120.570 0.010 0.000 2.392 252 I HA 0.322 4.492 4.170 0.000 0.000 0.295 252 I C -0.026 176.030 176.117 -0.102 0.000 0.985 252 I CA -0.611 60.627 61.300 -0.104 0.000 1.221 252 I CB 1.793 39.733 38.000 -0.101 0.000 1.366 252 I HN 0.540 nan 8.210 nan 0.000 0.467 253 K N 5.851 126.094 120.400 -0.262 0.000 2.201 253 K HA 0.412 4.732 4.320 0.000 0.000 0.278 253 K C -1.796 174.613 176.600 -0.318 0.000 1.027 253 K CA -0.337 55.920 56.287 -0.049 0.000 0.909 253 K CB 0.772 33.248 32.500 -0.040 0.000 1.062 253 K HN 0.422 nan 8.250 nan 0.000 0.465 254 Y N 1.926 122.343 120.300 0.195 0.000 2.338 254 Y HA 0.249 4.799 4.550 0.000 0.000 0.333 254 Y C 0.117 176.069 175.900 0.087 0.000 0.968 254 Y CA -0.763 57.419 58.100 0.137 0.000 1.123 254 Y CB 2.156 40.733 38.460 0.195 0.000 1.165 254 Y HN 0.647 nan 8.280 nan 0.000 0.452 255 T N -2.185 112.461 114.554 0.153 0.000 2.901 255 T HA 0.623 4.973 4.350 0.000 0.000 0.293 255 T C 0.392 175.133 174.700 0.068 0.000 1.084 255 T CA -0.102 62.031 62.100 0.055 0.000 1.008 255 T CB 1.816 70.687 68.868 0.005 0.000 1.170 255 T HN 0.586 nan 8.240 nan 0.000 0.509 256 S N -0.746 114.976 115.700 0.037 0.000 2.658 256 S HA 0.281 4.751 4.470 0.000 0.000 0.277 256 S C -0.182 174.519 174.600 0.168 0.000 1.078 256 S CA -0.268 58.001 58.200 0.115 0.000 1.124 256 S CB -0.288 63.018 63.200 0.176 0.000 1.016 256 S HN 1.164 nan 8.310 nan 0.000 0.543 257 Y N 0.057 120.382 120.300 0.043 0.000 2.588 257 Y HA 0.893 5.443 4.550 -0.000 0.000 0.343 257 Y C -0.347 175.569 175.900 0.027 0.000 1.065 257 Y CA -0.895 57.228 58.100 0.038 0.000 1.038 257 Y CB 0.884 39.369 38.460 0.042 0.000 1.297 257 Y HN 0.207 nan 8.280 nan 0.000 0.467 258 G N 0.460 109.340 108.800 0.132 0.000 2.498 258 G HA2 0.564 4.524 3.960 0.000 0.000 0.312 258 G HA3 0.564 4.524 3.960 0.000 0.000 0.312 258 G C -1.665 173.358 174.900 0.205 0.000 1.230 258 G CA -0.831 44.298 45.100 0.047 0.000 0.968 258 G HN 0.858 nan 8.290 nan 0.000 0.481 259 S N -0.906 114.858 115.700 0.107 0.000 2.579 259 S HA 0.846 5.316 4.470 0.000 0.000 0.272 259 S C -0.671 173.987 174.600 0.097 0.000 1.141 259 S CA -0.261 58.015 58.200 0.125 0.000 0.843 259 S CB 2.205 65.496 63.200 0.151 0.000 1.122 259 S HN 0.981 nan 8.310 nan 0.000 0.468 260 T N 0.823 115.453 114.554 0.127 0.000 2.696 260 T HA 0.781 5.131 4.350 0.000 0.000 0.291 260 T C 0.228 174.888 174.700 -0.067 0.000 1.095 260 T CA 0.921 63.063 62.100 0.069 0.000 1.026 260 T CB 0.638 69.524 68.868 0.029 0.000 1.390 260 T HN 2.276 nan 8.240 nan 0.000 0.513 261 G N 1.477 110.187 108.800 -0.150 0.000 2.681 261 G HA2 -0.037 3.923 3.960 0.000 0.000 0.220 261 G HA3 -0.037 3.923 3.960 0.000 0.000 0.220 261 G C -0.096 174.469 174.900 -0.559 0.000 1.353 261 G CA -0.021 44.923 45.100 -0.260 0.000 0.872 261 G HN 1.812 nan 8.290 nan 0.000 0.557 262 S N 0.314 115.745 115.700 -0.448 0.000 2.580 262 S HA 0.647 5.118 4.470 0.000 0.000 0.274 262 S C -0.225 173.988 174.600 -0.645 0.000 1.329 262 S CA -0.211 57.695 58.200 -0.489 0.000 1.036 262 S CB 1.184 64.208 63.200 -0.293 0.000 0.919 262 S HN 0.906 nan 8.310 nan 0.000 0.515 263 H N 1.251 120.215 119.070 -0.176 0.000 2.658 263 H HA 0.398 4.955 4.556 0.000 0.000 0.337 263 H C -0.085 175.100 175.328 -0.239 0.000 1.009 263 H CA -0.750 55.202 56.048 -0.160 0.000 1.231 263 H CB 1.772 31.481 29.762 -0.088 0.000 1.508 263 H HN 0.672 nan 8.280 nan 0.000 0.517 264 S N 1.720 117.261 115.700 -0.263 0.000 2.503 264 S HA 0.073 4.543 4.470 0.000 0.000 0.217 264 S C 1.581 175.839 174.600 -0.570 0.000 0.999 264 S CA 0.501 58.374 58.200 -0.544 0.000 0.914 264 S CB 0.339 62.886 63.200 -1.089 0.000 0.782 264 S HN 1.016 nan 8.310 nan 0.000 0.520 265 G N 1.435 109.999 108.800 -0.393 0.000 2.225 265 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 265 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 265 G C -0.362 174.355 174.900 -0.305 0.000 1.060 265 G CA -0.279 44.661 45.100 -0.267 0.000 0.833 265 G HN 0.418 nan 8.290 nan 0.000 0.498 266 Y N 0.993 121.113 120.300 -0.300 0.000 2.442 266 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 266 Y C 1.906 177.453 175.900 -0.587 0.000 1.129 266 Y CA -0.744 57.002 58.100 -0.589 0.000 1.365 266 Y CB 0.673 38.425 38.460 -1.180 0.000 1.233 266 Y HN 0.350 nan 8.280 nan 0.000 0.529 267 D N 1.947 122.196 120.400 -0.252 0.000 2.182 267 D HA -0.270 4.370 4.640 0.000 0.000 0.201 267 D C 1.389 177.639 176.300 -0.083 0.000 0.986 267 D CA 1.356 55.284 54.000 -0.120 0.000 0.847 267 D CB -0.902 39.889 40.800 -0.015 0.000 0.942 267 D HN 0.581 nan 8.370 nan 0.000 0.467 268 F N -0.156 119.839 119.950 0.076 0.000 2.699 268 F HA 0.226 4.753 4.527 0.000 0.000 0.298 268 F C 0.793 176.627 175.800 0.058 0.000 1.154 268 F CA 0.075 58.102 58.000 0.046 0.000 1.457 268 F CB -0.352 38.659 39.000 0.018 0.000 1.106 268 F HN -0.241 nan 8.300 nan 0.000 0.585 269 D N -0.156 120.203 120.400 -0.069 0.000 2.363 269 D HA 0.016 4.656 4.640 0.000 0.000 0.214 269 D C -0.189 176.100 176.300 -0.019 0.000 1.093 269 D CA 0.082 54.096 54.000 0.023 0.000 0.837 269 D CB -0.256 40.547 40.800 0.006 0.000 0.948 269 D HN 0.194 nan 8.370 nan 0.000 0.507 270 D N 1.216 121.590 120.400 -0.043 0.000 2.488 270 D HA 0.036 4.676 4.640 0.000 0.000 0.238 270 D C 0.407 176.667 176.300 -0.067 0.000 1.138 270 D CA 0.510 54.470 54.000 -0.067 0.000 0.873 270 D CB 0.506 41.276 40.800 -0.051 0.000 1.183 270 D HN 0.030 nan 8.370 nan 0.000 0.458 271 N N -0.240 118.386 118.700 -0.123 0.000 2.458 271 N HA 0.458 5.198 4.740 0.000 0.000 0.271 271 N C -0.658 174.776 175.510 -0.126 0.000 1.210 271 N CA -0.305 52.612 53.050 -0.222 0.000 0.978 271 N CB 0.969 39.211 38.487 -0.408 0.000 1.206 271 N HN 0.111 nan 8.380 nan 0.000 0.536 272 T N 1.274 115.726 114.554 -0.169 0.000 2.930 272 T HA 0.241 4.591 4.350 0.000 0.000 0.313 272 T C -0.860 173.937 174.700 0.162 0.000 1.019 272 T CA -0.553 61.572 62.100 0.042 0.000 1.004 272 T CB 0.443 69.357 68.868 0.078 0.000 0.987 272 T HN 0.222 nan 8.240 nan 0.000 0.456 273 L N 3.763 125.157 121.223 0.285 0.000 2.410 273 L HA 0.498 4.838 4.340 0.000 0.000 0.273 273 L C -0.334 176.650 176.870 0.189 0.000 1.144 273 L CA 0.415 55.417 54.840 0.269 0.000 0.863 273 L CB 0.228 42.327 42.059 0.067 0.000 1.140 273 L HN 0.518 nan 8.230 nan 0.000 0.463 274 D N 4.608 125.121 120.400 0.189 0.000 2.386 274 D HA 0.442 5.082 4.640 0.000 0.000 0.247 274 D C -0.891 175.497 176.300 0.147 0.000 1.336 274 D CA -0.231 53.858 54.000 0.148 0.000 0.976 274 D CB 1.180 42.054 40.800 0.123 0.000 1.257 274 D HN 0.393 nan 8.370 nan 0.000 0.570 278 T N 6.359 120.796 114.554 -0.195 0.000 2.833 278 T HA 0.783 5.134 4.350 0.000 0.000 0.297 278 T C -0.566 174.108 174.700 -0.043 0.000 1.015 278 T CA -0.315 61.745 62.100 -0.067 0.000 0.963 278 T CB 0.748 69.615 68.868 -0.002 0.000 0.955 278 T HN 0.412 nan 8.240 nan 0.000 0.449 279 L N 2.235 123.451 121.223 -0.012 0.000 2.371 279 L HA 0.616 4.956 4.340 0.000 0.000 0.262 279 L C 0.688 177.580 176.870 0.037 0.000 1.006 279 L CA -1.175 53.596 54.840 -0.115 0.000 0.818 279 L CB 2.268 44.115 42.059 -0.354 0.000 1.354 279 L HN 0.658 nan 8.230 nan 0.000 0.415 280 S N 1.013 116.782 115.700 0.115 0.000 2.584 280 S HA 0.555 5.025 4.470 0.000 0.000 0.270 280 S C 0.229 175.001 174.600 0.286 0.000 1.346 280 S CA -0.603 57.717 58.200 0.200 0.000 1.018 280 S CB 1.206 64.524 63.200 0.197 0.000 0.899 280 S HN 0.718 nan 8.310 nan 0.000 0.542 281 A N 1.564 124.477 122.820 0.155 0.000 2.483 281 A HA 0.614 4.934 4.320 0.000 0.000 0.238 281 A C 1.170 178.802 177.584 0.079 0.000 1.070 281 A CA 0.346 52.449 52.037 0.110 0.000 0.770 281 A CB -1.147 17.887 19.000 0.058 0.000 1.008 281 A HN 2.470 nan 8.150 nan 0.000 0.497 282 G N -0.580 108.247 108.800 0.045 0.000 2.483 282 G HA2 0.192 4.152 3.960 0.000 0.000 0.521 282 G HA3 0.192 4.152 3.960 0.000 0.000 0.521 282 G C -0.533 174.313 174.900 -0.091 0.000 1.278 282 G CA -0.502 44.574 45.100 -0.040 0.000 0.965 282 G HN 1.560 nan 8.290 nan 0.000 0.504 283 V N 2.257 122.068 119.914 -0.172 0.000 2.614 283 V HA 0.496 4.616 4.120 0.000 0.000 0.291 283 V C 0.358 176.213 176.094 -0.398 0.000 1.049 283 V CA -0.030 62.173 62.300 -0.162 0.000 1.038 283 V CB 1.118 32.878 31.823 -0.106 0.000 0.980 283 V HN 0.726 nan 8.190 nan 0.000 0.481 284 H N 3.893 122.923 119.070 -0.066 0.000 2.717 284 H HA 0.486 5.042 4.556 0.000 0.000 0.366 284 H C -0.401 174.812 175.328 -0.193 0.000 1.132 284 H CA -0.813 55.174 56.048 -0.102 0.000 1.180 284 H CB 2.239 31.950 29.762 -0.084 0.000 1.678 284 H HN 0.536 nan 8.280 nan 0.000 0.537 285 R N 1.842 122.266 120.500 -0.127 0.000 2.312 285 R HA 0.458 4.798 4.340 0.000 0.000 0.311 285 R C -1.269 174.765 176.300 -0.443 0.000 1.004 285 R CA -0.579 55.314 56.100 -0.345 0.000 0.902 285 R CB 0.749 30.784 30.300 -0.443 0.000 1.073 285 R HN 0.291 nan 8.270 nan 0.000 0.457 286 V N 5.745 125.221 119.914 -0.731 0.000 2.409 286 V HA 0.408 4.528 4.120 0.000 0.000 0.291 286 V C -0.941 174.760 176.094 -0.655 0.000 1.020 286 V CA -0.623 61.242 62.300 -0.726 0.000 0.848 286 V CB 1.354 32.377 31.823 -1.333 0.000 0.990 286 V HN 0.619 nan 8.190 nan 0.000 0.430 287 F N 6.081 125.993 119.950 -0.063 0.000 2.332 287 F HA 0.490 5.017 4.527 0.000 0.000 0.368 287 F C -2.258 173.462 175.800 -0.133 0.000 1.110 287 F CA -2.725 55.257 58.000 -0.030 0.000 1.087 287 F CB 1.553 40.581 39.000 0.047 0.000 1.235 287 F HN 0.300 nan 8.300 nan 0.000 0.470 288 P HA 0.204 nan 4.420 nan 0.000 0.276 288 P C -0.818 176.132 177.300 -0.584 0.000 1.253 288 P CA -0.099 62.538 63.100 -0.772 0.000 0.766 288 P CB 1.017 31.832 31.700 -1.475 0.000 0.845 289 V N 0.290 120.003 119.914 -0.334 0.000 3.160 289 V HA 0.726 4.846 4.120 0.000 0.000 0.310 289 V C -0.709 175.436 176.094 0.085 0.000 1.181 289 V CA -1.411 60.827 62.300 -0.102 0.000 1.047 289 V CB 2.319 33.950 31.823 -0.319 0.000 1.068 289 V HN 0.220 nan 8.190 nan 0.000 0.441 290 E N 1.167 121.396 120.200 0.048 0.000 2.174 290 E HA 0.518 4.868 4.350 0.000 0.000 0.282 290 E C 0.761 177.457 176.600 0.160 0.000 0.992 290 E CA 0.331 56.764 56.400 0.053 0.000 0.803 290 E CB 1.692 31.347 29.700 -0.075 0.000 1.090 290 E HN 1.017 nan 8.360 nan 0.000 0.396 291 T N 0.799 115.452 114.554 0.164 0.000 3.057 291 T HA 0.130 4.480 4.350 0.000 0.000 0.254 291 T C 0.462 175.407 174.700 0.408 0.000 1.094 291 T CA -0.026 62.243 62.100 0.281 0.000 1.088 291 T CB 0.049 69.028 68.868 0.185 0.000 0.934 291 T HN 0.299 nan 8.240 nan 0.000 0.497 292 E N 1.149 121.529 120.200 0.300 0.000 2.109 292 E HA 0.490 4.840 4.350 0.000 0.000 0.278 292 E C -1.272 175.452 176.600 0.207 0.000 0.954 292 E CA -0.831 55.715 56.400 0.245 0.000 0.779 292 E CB 0.997 30.781 29.700 0.140 0.000 1.093 292 E HN 0.299 nan 8.360 nan 0.000 0.401 293 L N 5.272 126.451 121.223 -0.072 0.000 2.259 293 L HA 0.344 4.684 4.340 0.000 0.000 0.288 293 L C -0.551 176.202 176.870 -0.196 0.000 1.051 293 L CA -0.114 54.412 54.840 -0.523 0.000 0.824 293 L CB 0.888 42.161 42.059 -1.311 0.000 1.206 293 L HN 0.542 nan 8.230 nan 0.000 0.429 294 D N 2.739 123.115 120.400 -0.039 0.000 2.351 294 D HA -0.083 4.557 4.640 0.000 0.000 0.251 294 D C 0.492 176.806 176.300 0.024 0.000 1.137 294 D CA -0.062 53.968 54.000 0.051 0.000 0.879 294 D CB 0.940 41.808 40.800 0.113 0.000 1.181 294 D HN 0.671 nan 8.370 nan 0.000 0.448 295 Y N 3.975 124.241 120.300 -0.057 0.000 2.274 295 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 295 Y C 1.625 177.493 175.900 -0.053 0.000 1.145 295 Y CA 1.548 59.610 58.100 -0.062 0.000 1.203 295 Y CB 0.216 38.653 38.460 -0.040 0.000 0.984 295 Y HN 0.455 nan 8.280 nan 0.000 0.533 296 D N -0.026 120.354 120.400 -0.033 0.000 2.144 296 D HA -0.188 4.452 4.640 0.000 0.000 0.199 296 D C 2.276 178.485 176.300 -0.151 0.000 0.984 296 D CA 1.407 55.341 54.000 -0.110 0.000 0.834 296 D CB -0.501 40.271 40.800 -0.048 0.000 0.955 296 D HN 0.477 nan 8.370 nan 0.000 0.465 297 A N 0.882 123.646 122.820 -0.092 0.000 1.902 297 A HA -0.126 4.194 4.320 0.000 0.000 0.217 297 A C 2.576 180.046 177.584 -0.189 0.000 1.181 297 A CA 1.139 53.121 52.037 -0.090 0.000 0.623 297 A CB -0.729 18.358 19.000 0.145 0.000 0.818 297 A HN 0.140 nan 8.150 nan 0.000 0.443 298 V N 0.029 119.807 119.914 -0.226 0.000 2.343 298 V HA -0.264 3.856 4.120 0.000 0.000 0.247 298 V C 2.712 178.635 176.094 -0.285 0.000 1.051 298 V CA 2.072 64.215 62.300 -0.262 0.000 1.036 298 V CB -0.743 30.901 31.823 -0.299 0.000 0.654 298 V HN 0.538 nan 8.190 nan 0.000 0.451 299 Q N -0.319 119.248 119.800 -0.390 0.000 2.096 299 Q HA -0.100 4.241 4.340 0.000 0.000 0.197 299 Q C 2.211 178.100 176.000 -0.186 0.000 0.964 299 Q CA 1.325 56.934 55.803 -0.323 0.000 0.838 299 Q CB -0.150 28.345 28.738 -0.405 0.000 0.906 299 Q HN 0.716 nan 8.270 nan 0.000 0.444 300 E N 0.078 120.179 120.200 -0.165 0.000 2.060 300 E HA -0.063 4.287 4.350 0.000 0.000 0.189 300 E C 1.487 178.031 176.600 -0.094 0.000 0.974 300 E CA 1.382 57.716 56.400 -0.110 0.000 0.808 300 E CB 0.489 30.130 29.700 -0.097 0.000 0.768 300 E HN 0.231 nan 8.360 nan 0.000 0.453 301 V N -2.241 117.597 119.914 -0.126 0.000 3.166 301 V HA 0.215 4.335 4.120 0.000 0.000 0.332 301 V C -0.550 175.517 176.094 -0.045 0.000 1.434 301 V CA -0.532 61.708 62.300 -0.100 0.000 1.121 301 V CB 0.283 32.009 31.823 -0.161 0.000 1.062 301 V HN 0.064 nan 8.190 nan 0.000 0.489 302 Q N 0.503 120.264 119.800 -0.064 0.000 2.451 302 Q HA -0.228 4.113 4.340 0.000 0.000 0.305 302 Q C 0.168 176.201 176.000 0.056 0.000 1.345 302 Q CA 1.315 57.102 55.803 -0.026 0.000 0.854 302 Q CB -2.619 26.114 28.738 -0.008 0.000 1.162 302 Q HN 0.916 nan 8.270 nan 0.000 0.440 303 H N -0.248 118.740 119.070 -0.136 0.000 2.732 303 H HA 0.301 4.857 4.556 0.000 0.000 0.351 303 H C 0.143 175.253 175.328 -0.364 0.000 1.090 303 H CA -0.390 55.536 56.048 -0.204 0.000 1.431 303 H CB 0.917 30.551 29.762 -0.213 0.000 1.447 303 H HN 0.238 nan 8.280 nan 0.000 0.582 304 D N 1.615 121.850 120.400 -0.274 0.000 2.610 304 D HA 0.123 4.763 4.640 0.000 0.000 0.271 304 D C -1.087 174.980 176.300 -0.388 0.000 1.174 304 D CA -0.752 53.014 54.000 -0.391 0.000 0.949 304 D CB 0.904 41.630 40.800 -0.124 0.000 1.430 304 D HN 0.347 nan 8.370 nan 0.000 0.467 305 W N 1.302 122.519 121.300 -0.138 0.000 2.257 305 W HA 0.172 4.832 4.660 -0.000 0.000 0.337 305 W C 0.434 176.905 176.519 -0.080 0.000 1.321 305 W CA 0.366 57.593 57.345 -0.196 0.000 1.267 305 W CB -0.043 29.216 29.460 -0.335 0.000 1.187 305 W HN 0.410 nan 8.180 nan 0.000 0.565 306 Y N -1.442 119.064 120.300 0.343 0.000 4.929 306 Y HA -0.332 4.218 4.550 0.000 0.000 0.253 306 Y C 0.647 176.603 175.900 0.092 0.000 0.946 306 Y CA 0.567 58.774 58.100 0.178 0.000 1.905 306 Y CB -2.312 36.226 38.460 0.130 0.000 1.400 306 Y HN 0.338 nan 8.280 nan 0.000 0.531 307 D N 1.616 122.131 120.400 0.191 0.000 2.344 307 D HA 0.199 4.839 4.640 0.000 0.000 0.244 307 D C 0.485 176.729 176.300 -0.093 0.000 1.134 307 D CA -0.224 53.792 54.000 0.026 0.000 0.930 307 D CB 0.488 41.231 40.800 -0.096 0.000 1.175 307 D HN 0.267 nan 8.370 nan 0.000 0.437 308 E N 0.212 120.276 120.200 -0.226 0.000 2.344 308 E HA 0.173 4.523 4.350 0.000 0.000 0.270 308 E C 0.360 176.564 176.600 -0.660 0.000 1.021 308 E CA -0.187 56.011 56.400 -0.336 0.000 0.887 308 E CB 0.698 30.268 29.700 -0.218 0.000 0.997 308 E HN 0.402 nan 8.360 nan 0.000 0.429 309 S N 2.216 117.417 115.700 -0.833 0.000 2.623 309 S HA 0.236 4.706 4.470 0.000 0.000 0.278 309 S C 0.373 174.574 174.600 -0.664 0.000 1.148 309 S CA -0.529 56.982 58.200 -1.147 0.000 1.028 309 S CB 0.225 62.616 63.200 -1.348 0.000 1.145 309 S HN 0.452 nan 8.310 nan 0.000 0.523 310 F N 0.590 120.480 119.950 -0.100 0.000 2.692 310 F HA 0.337 4.865 4.527 0.000 0.000 0.303 310 F C 0.817 176.590 175.800 -0.045 0.000 1.114 310 F CA -0.329 57.665 58.000 -0.009 0.000 1.361 310 F CB -0.328 38.710 39.000 0.064 0.000 1.063 310 F HN 0.341 nan 8.300 nan 0.000 0.550 311 T N -0.182 114.368 114.554 -0.007 0.000 2.823 311 T HA 0.520 4.870 4.350 0.000 0.000 0.279 311 T C -0.050 174.549 174.700 -0.169 0.000 0.998 311 T CA -0.467 61.579 62.100 -0.090 0.000 0.994 311 T CB 1.766 70.592 68.868 -0.071 0.000 0.960 311 T HN -0.161 nan 8.240 nan 0.000 0.448 312 T N 2.805 117.207 114.554 -0.253 0.000 2.879 312 T HA 0.437 4.788 4.350 0.000 0.000 0.290 312 T C -0.646 173.928 174.700 -0.210 0.000 0.993 312 T CA -0.539 61.486 62.100 -0.125 0.000 0.975 312 T CB 0.492 69.328 68.868 -0.052 0.000 0.981 312 T HN 0.403 nan 8.240 nan 0.000 0.439 313 F N 4.026 123.985 119.950 0.016 0.000 2.515 313 F HA 0.234 4.761 4.527 -0.000 0.000 0.353 313 F C 1.658 177.579 175.800 0.202 0.000 1.213 313 F CA -0.832 57.237 58.000 0.116 0.000 1.194 313 F CB -0.036 39.068 39.000 0.174 0.000 1.488 313 F HN 0.512 nan 8.300 nan 0.000 0.619 314 I N 0.564 121.250 120.570 0.193 0.000 2.194 314 I HA -0.205 3.965 4.170 0.000 0.000 0.246 314 I C 0.940 177.163 176.117 0.177 0.000 1.093 314 I CA 1.574 62.961 61.300 0.145 0.000 1.355 314 I CB -0.632 37.404 38.000 0.060 0.000 1.046 314 I HN 0.508 nan 8.210 nan 0.000 0.413 315 E N -0.281 120.067 120.200 0.247 0.000 2.347 315 E HA 0.405 4.755 4.350 0.000 0.000 0.285 315 E C -1.610 175.235 176.600 0.408 0.000 0.925 315 E CA -0.304 56.239 56.400 0.238 0.000 0.779 315 E CB 2.383 32.167 29.700 0.140 0.000 1.233 315 E HN -0.180 nan 8.360 nan 0.000 0.414 316 V N 5.113 125.222 119.914 0.325 0.000 2.427 316 V HA 0.568 4.688 4.120 0.000 0.000 0.286 316 V C -0.724 175.568 176.094 0.329 0.000 1.034 316 V CA -0.197 62.302 62.300 0.332 0.000 0.893 316 V CB 0.466 32.373 31.823 0.141 0.000 0.982 316 V HN 0.645 nan 8.190 nan 0.000 0.452 317 Y N 1.820 122.274 120.300 0.257 0.000 2.725 317 Y HA 0.807 5.357 4.550 -0.000 0.000 0.333 317 Y C -0.725 175.357 175.900 0.304 0.000 1.242 317 Y CA -1.087 57.143 58.100 0.217 0.000 1.059 317 Y CB 1.782 40.288 38.460 0.076 0.000 1.306 317 Y HN 0.448 nan 8.280 nan 0.000 0.454 318 S N 0.418 116.322 115.700 0.341 0.000 2.571 318 S HA 0.355 4.825 4.470 0.000 0.000 0.284 318 S C -1.092 173.676 174.600 0.281 0.000 1.128 318 S CA -0.343 58.017 58.200 0.267 0.000 0.970 318 S CB 0.964 64.380 63.200 0.359 0.000 1.039 318 S HN 0.837 nan 8.310 nan 0.000 0.485 319 D N 2.083 122.646 120.400 0.271 0.000 2.402 319 D HA 0.124 4.764 4.640 0.000 0.000 0.216 319 D C -0.063 176.320 176.300 0.137 0.000 1.128 319 D CA -0.259 53.861 54.000 0.201 0.000 0.833 319 D CB -0.063 40.873 40.800 0.226 0.000 0.971 319 D HN 0.409 nan 8.370 nan 0.000 0.503 320 D N 1.665 122.152 120.400 0.145 0.000 2.382 320 D HA 0.047 4.687 4.640 0.000 0.000 0.259 320 D C -1.430 174.920 176.300 0.083 0.000 1.224 320 D CA -1.805 52.270 54.000 0.127 0.000 0.894 320 D CB 1.790 42.699 40.800 0.181 0.000 1.127 320 D HN -0.082 nan 8.370 nan 0.000 0.487 321 P HA -0.116 nan 4.420 nan 0.000 0.220 321 P C 1.544 178.859 177.300 0.025 0.000 1.144 321 P CA 0.768 63.891 63.100 0.038 0.000 0.800 321 P CB 0.199 31.922 31.700 0.037 0.000 0.772 322 L N -2.459 118.786 121.223 0.036 0.000 2.275 322 L HA -0.135 4.205 4.340 0.000 0.000 0.215 322 L C 1.685 178.531 176.870 -0.040 0.000 1.119 322 L CA 1.024 55.869 54.840 0.009 0.000 0.790 322 L CB -0.422 41.660 42.059 0.037 0.000 0.919 322 L HN 0.027 nan 8.230 nan 0.000 0.443 323 L N -2.037 119.169 121.223 -0.027 0.000 2.642 323 L HA 0.109 4.450 4.340 0.000 0.000 0.233 323 L C 1.275 178.115 176.870 -0.050 0.000 1.077 323 L CA 0.443 55.249 54.840 -0.056 0.000 0.879 323 L CB 0.032 42.080 42.059 -0.018 0.000 1.151 323 L HN 0.153 nan 8.230 nan 0.000 0.495 324 T N -1.874 112.662 114.554 -0.029 0.000 2.904 324 T HA 0.472 4.822 4.350 0.000 0.000 0.290 324 T C 0.135 174.809 174.700 -0.043 0.000 1.018 324 T CA -0.559 61.515 62.100 -0.043 0.000 1.075 324 T CB 1.439 70.297 68.868 -0.016 0.000 0.986 324 T HN -0.163 nan 8.240 nan 0.000 0.523 325 V N 4.039 123.920 119.914 -0.054 0.000 2.432 325 V HA 0.285 4.405 4.120 0.000 0.000 0.271 325 V C 0.520 176.594 176.094 -0.034 0.000 1.046 325 V CA -0.877 61.396 62.300 -0.044 0.000 0.945 325 V CB 0.572 32.363 31.823 -0.052 0.000 0.992 325 V HN 0.784 nan 8.190 nan 0.000 0.471 326 K N 3.522 123.907 120.400 -0.024 0.000 2.237 326 K HA 0.753 5.073 4.320 0.000 0.000 0.270 326 K C 0.472 177.061 176.600 -0.019 0.000 1.015 326 K CA 0.241 56.517 56.287 -0.018 0.000 0.949 326 K CB 1.299 33.792 32.500 -0.011 0.000 0.976 326 K HN 1.055 nan 8.250 nan 0.000 0.472 327 G N 0.000 108.789 108.800 -0.018 0.000 5.446 327 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 327 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 327 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 327 G HN 0.000 nan 8.290 nan 0.000 0.925