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 2cnl_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.588 177.584 0.007 0.000 1.274 175 A CA 0.000 52.041 52.037 0.006 0.000 0.836 175 A CB 0.000 19.003 19.000 0.005 0.000 0.831 176 S N -0.270 115.434 115.700 0.007 0.000 2.556 176 S HA 0.972 5.441 4.470 -0.000 0.000 0.271 176 S C -0.183 174.422 174.600 0.008 0.000 1.135 176 S CA -0.088 58.117 58.200 0.008 0.000 0.858 176 S CB 1.515 64.720 63.200 0.008 0.000 1.114 176 S HN 2.542 nan 8.310 nan 0.000 0.468 177 G N -0.336 108.469 108.800 0.009 0.000 2.645 177 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 177 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 177 G C 0.286 175.191 174.900 0.010 0.000 1.415 177 G CA -0.157 44.948 45.100 0.008 0.000 0.785 177 G HN 1.654 nan 8.290 nan 0.000 0.483 178 V N -2.324 117.595 119.914 0.009 0.000 3.406 178 V HA 0.210 4.330 4.120 -0.000 0.000 0.263 178 V C 0.922 177.023 176.094 0.012 0.000 1.172 178 V CA 1.800 64.106 62.300 0.010 0.000 1.140 178 V CB -0.093 31.735 31.823 0.008 0.000 0.784 178 V HN 0.584 nan 8.190 nan 0.000 0.467 179 D N 0.362 120.768 120.400 0.011 0.000 2.593 179 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 179 D C 0.065 176.374 176.300 0.014 0.000 1.257 179 D CA -0.013 53.994 54.000 0.012 0.000 0.828 179 D CB -0.070 40.736 40.800 0.010 0.000 1.049 179 D HN 0.729 nan 8.370 nan 0.000 0.490 180 D N -1.143 119.266 120.400 0.016 0.000 2.579 180 D HA 0.271 4.911 4.640 -0.000 0.000 0.257 180 D C -0.381 175.934 176.300 0.026 0.000 1.176 180 D CA -0.480 53.530 54.000 0.016 0.000 0.914 180 D CB 1.161 41.968 40.800 0.010 0.000 1.431 180 D HN -0.184 nan 8.370 nan 0.000 0.454 181 D N 0.148 120.567 120.400 0.031 0.000 2.697 181 D HA -0.142 4.498 4.640 -0.000 0.000 0.238 181 D C -0.413 175.933 176.300 0.077 0.000 1.152 181 D CA 0.291 54.324 54.000 0.054 0.000 0.666 181 D CB -0.620 40.205 40.800 0.042 0.000 1.037 181 D HN 0.333 nan 8.370 nan 0.000 0.423 182 M N 0.188 119.847 119.600 0.097 0.000 2.245 182 M HA 0.277 4.756 4.480 -0.000 0.000 0.344 182 M C 1.937 178.302 176.300 0.108 0.000 1.170 182 M CA 0.487 55.844 55.300 0.095 0.000 1.135 182 M CB 0.520 33.178 32.600 0.096 0.000 1.574 182 M HN 0.186 nan 8.290 nan 0.000 0.452 183 A N 3.055 125.896 122.820 0.036 0.000 1.877 183 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 183 A C 0.773 178.296 177.584 -0.102 0.000 1.186 183 A CA 1.094 53.115 52.037 -0.026 0.000 0.620 183 A CB -0.368 18.617 19.000 -0.024 0.000 0.822 183 A HN 0.787 nan 8.150 nan 0.000 0.443 184 C N 0.652 119.928 119.300 -0.040 0.000 2.246 184 C HA 0.457 4.917 4.460 -0.000 0.000 0.329 184 C C 0.035 175.058 174.990 0.055 0.000 1.221 184 C CA -0.774 58.212 59.018 -0.053 0.000 1.697 184 C CB -1.478 26.253 27.740 -0.017 0.000 2.312 184 C HN 0.548 nan 8.230 nan 0.000 0.509 185 H N 2.398 121.471 119.070 0.005 0.000 2.848 185 H HA 0.256 4.812 4.556 -0.000 0.000 0.317 185 H C 0.136 175.469 175.328 0.008 0.000 1.046 185 H CA 0.294 56.346 56.048 0.006 0.000 1.470 185 H CB 0.736 30.501 29.762 0.005 0.000 1.483 185 H HN 0.589 nan 8.280 nan 0.000 0.548 186 K N 3.298 123.776 120.400 0.131 0.000 2.443 186 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 186 K C -0.748 175.881 176.600 0.048 0.000 0.972 186 K CA -0.878 55.453 56.287 0.074 0.000 0.833 186 K CB 2.718 35.252 32.500 0.057 0.000 1.317 186 K HN 0.512 nan 8.250 nan 0.000 0.441 187 I N -1.916 118.679 120.570 0.042 0.000 2.892 187 I HA 0.566 4.736 4.170 -0.000 0.000 0.306 187 I C -2.600 173.544 176.117 0.045 0.000 1.078 187 I CA -2.696 58.625 61.300 0.035 0.000 1.032 187 I CB 1.441 39.459 38.000 0.031 0.000 1.229 187 I HN 0.296 nan 8.210 nan 0.000 0.435 188 P HA 0.095 nan 4.420 nan 0.000 0.268 188 P C 0.952 178.302 177.300 0.084 0.000 1.205 188 P CA -0.569 62.566 63.100 0.058 0.000 0.771 188 P CB 1.037 32.772 31.700 0.059 0.000 0.858 189 V N -0.247 119.716 119.914 0.082 0.000 2.913 189 V HA -0.102 4.017 4.120 -0.000 0.000 0.260 189 V C 1.169 177.371 176.094 0.181 0.000 1.098 189 V CA 1.421 63.789 62.300 0.113 0.000 1.121 189 V CB -0.837 31.035 31.823 0.082 0.000 0.714 189 V HN 0.409 nan 8.190 nan 0.000 0.487 190 E N 1.132 121.412 120.200 0.133 0.000 2.479 190 E HA 0.386 4.736 4.350 -0.000 0.000 0.193 190 E C 1.124 177.901 176.600 0.294 0.000 1.049 190 E CA 0.609 57.084 56.400 0.124 0.000 0.870 190 E CB 0.532 30.239 29.700 0.011 0.000 0.944 190 E HN 0.772 nan 8.360 nan 0.000 0.492 191 A N 1.498 124.467 122.820 0.248 0.000 2.366 191 A HA 0.153 4.472 4.320 -0.000 0.000 0.249 191 A C 0.291 178.010 177.584 0.225 0.000 1.084 191 A CA -0.073 52.088 52.037 0.207 0.000 0.794 191 A CB 0.254 19.318 19.000 0.107 0.000 1.034 191 A HN 0.222 nan 8.150 nan 0.000 0.491 192 D N -1.566 118.911 120.400 0.128 0.000 3.017 192 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 192 D C -0.802 175.433 176.300 -0.108 0.000 1.141 192 D CA 1.325 55.322 54.000 -0.005 0.000 0.848 192 D CB -1.687 39.061 40.800 -0.086 0.000 1.102 192 D HN 0.403 nan 8.370 nan 0.000 0.427 193 F N 0.226 120.160 119.950 -0.026 0.000 2.492 193 F HA 0.574 5.101 4.527 -0.000 0.000 0.327 193 F C 0.498 176.218 175.800 -0.133 0.000 1.079 193 F CA -0.884 57.036 58.000 -0.133 0.000 0.967 193 F CB 1.834 40.761 39.000 -0.121 0.000 1.169 193 F HN -0.139 nan 8.300 nan 0.000 0.472 194 L N 4.506 125.673 121.223 -0.094 0.000 2.439 194 L HA 0.472 4.811 4.340 -0.000 0.000 0.270 194 L C -2.055 174.698 176.870 -0.196 0.000 0.972 194 L CA -0.643 54.187 54.840 -0.017 0.000 0.836 194 L CB 1.365 43.476 42.059 0.086 0.000 1.255 194 L HN 0.554 nan 8.230 nan 0.000 0.404 195 Y N 3.652 123.984 120.300 0.054 0.000 2.334 195 Y HA 0.626 5.176 4.550 -0.000 0.000 0.336 195 Y C 0.617 176.425 175.900 -0.153 0.000 0.960 195 Y CA -0.724 57.295 58.100 -0.135 0.000 1.164 195 Y CB 1.823 40.120 38.460 -0.272 0.000 1.155 195 Y HN 0.677 nan 8.280 nan 0.000 0.478 196 A N 4.493 127.312 122.820 -0.001 0.000 2.444 196 A HA 0.511 4.831 4.320 -0.000 0.000 0.332 196 A C -1.281 176.302 177.584 -0.001 0.000 1.430 196 A CA -0.498 51.610 52.037 0.118 0.000 0.975 196 A CB -0.636 18.546 19.000 0.304 0.000 1.147 196 A HN 0.688 nan 8.150 nan 0.000 0.524 197 Y N 1.337 121.618 120.300 -0.031 0.000 2.309 197 Y HA 0.196 4.746 4.550 -0.000 0.000 0.327 197 Y C 1.883 177.338 175.900 -0.741 0.000 1.172 197 Y CA 0.609 58.572 58.100 -0.229 0.000 1.280 197 Y CB 1.398 39.781 38.460 -0.127 0.000 1.234 197 Y HN 0.779 nan 8.280 nan 0.000 0.512 198 S N -0.307 114.931 115.700 -0.771 0.000 2.481 198 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 198 S C 0.692 175.024 174.600 -0.446 0.000 0.996 198 S CA 0.910 58.376 58.200 -1.224 0.000 0.942 198 S CB -0.048 62.849 63.200 -0.506 0.000 0.768 198 S HN 0.686 nan 8.310 nan 0.000 0.520 199 T N 0.064 114.494 114.554 -0.208 0.000 2.843 199 T HA 0.642 4.992 4.350 -0.000 0.000 0.302 199 T C -0.917 173.732 174.700 -0.085 0.000 1.232 199 T CA -0.224 61.824 62.100 -0.088 0.000 1.009 199 T CB 1.405 70.263 68.868 -0.015 0.000 1.254 199 T HN 0.474 nan 8.240 nan 0.000 0.504 200 A N 2.675 125.437 122.820 -0.097 0.000 2.406 200 A HA 0.607 4.926 4.320 -0.000 0.000 0.243 200 A C -2.416 175.163 177.584 -0.008 0.000 1.082 200 A CA -0.920 51.056 52.037 -0.102 0.000 0.786 200 A CB -0.684 18.176 19.000 -0.234 0.000 1.029 200 A HN 0.629 nan 8.150 nan 0.000 0.495 201 P HA 0.243 nan 4.420 nan 0.000 0.262 201 P C 0.966 178.293 177.300 0.044 0.000 1.182 201 P CA 1.964 65.012 63.100 -0.086 0.000 0.761 201 P CB 0.542 32.171 31.700 -0.119 0.000 0.795 202 G N 1.088 109.848 108.800 -0.067 0.000 2.179 202 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 202 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 202 G C -0.247 174.472 174.900 -0.301 0.000 0.977 202 G CA -0.287 44.709 45.100 -0.174 0.000 0.641 202 G HN 0.433 nan 8.290 nan 0.000 0.533 203 Y N -0.453 119.747 120.300 -0.168 0.000 2.496 203 Y HA 0.685 5.235 4.550 -0.000 0.000 0.331 203 Y C 0.967 176.770 175.900 -0.161 0.000 1.140 203 Y CA -1.279 56.734 58.100 -0.145 0.000 1.166 203 Y CB 0.713 39.150 38.460 -0.038 0.000 1.249 203 Y HN 0.163 nan 8.280 nan 0.000 0.479 204 Y N 0.166 120.459 120.300 -0.013 0.000 2.385 204 Y HA 0.222 4.772 4.550 -0.000 0.000 0.346 204 Y C 0.706 176.473 175.900 -0.222 0.000 1.270 204 Y CA 0.393 58.379 58.100 -0.190 0.000 1.472 204 Y CB 0.787 39.028 38.460 -0.365 0.000 1.354 204 Y HN 0.416 nan 8.280 nan 0.000 0.611 205 S N 1.300 116.915 115.700 -0.142 0.000 2.502 205 S HA 0.435 4.905 4.470 -0.000 0.000 0.304 205 S C -1.539 172.798 174.600 -0.438 0.000 1.097 205 S CA -0.790 57.296 58.200 -0.190 0.000 1.045 205 S CB 0.346 63.488 63.200 -0.096 0.000 1.019 205 S HN 0.516 nan 8.310 nan 0.000 0.481 206 W N 3.396 124.417 121.300 -0.465 0.000 2.376 206 W HA 0.634 5.294 4.660 -0.001 0.000 0.322 206 W C 0.615 176.629 176.519 -0.841 0.000 1.160 206 W CA -0.671 56.158 57.345 -0.859 0.000 1.218 206 W CB 0.838 29.169 29.460 -1.881 0.000 1.205 206 W HN 0.572 nan 8.180 nan 0.000 0.559 207 R N 3.133 123.465 120.500 -0.279 0.000 2.574 207 R HA 0.239 4.578 4.340 -0.000 0.000 0.288 207 R C -0.951 175.367 176.300 0.029 0.000 1.004 207 R CA -0.733 55.287 56.100 -0.134 0.000 0.895 207 R CB 1.186 31.447 30.300 -0.065 0.000 1.191 207 R HN 0.530 nan 8.270 nan 0.000 0.444 208 N N 2.116 120.900 118.700 0.140 0.000 2.422 208 N HA -0.022 4.718 4.740 -0.000 0.000 0.264 208 N C 0.543 176.131 175.510 0.131 0.000 1.063 208 N CA 0.183 53.362 53.050 0.215 0.000 0.959 208 N CB 1.616 40.291 38.487 0.314 0.000 1.087 208 N HN 0.779 nan 8.380 nan 0.000 0.483 209 S N 3.522 119.285 115.700 0.105 0.000 2.465 209 S HA -0.138 4.332 4.470 -0.000 0.000 0.241 209 S C 1.153 175.793 174.600 0.068 0.000 1.000 209 S CA 1.062 59.303 58.200 0.070 0.000 0.964 209 S CB 0.131 63.366 63.200 0.057 0.000 0.763 209 S HN 0.583 nan 8.310 nan 0.000 0.512 210 K N 0.545 120.995 120.400 0.083 0.000 2.344 210 K HA 0.234 4.553 4.320 -0.000 0.000 0.200 210 K C 1.177 177.825 176.600 0.080 0.000 1.132 210 K CA 0.817 57.147 56.287 0.071 0.000 0.935 210 K CB 0.235 32.773 32.500 0.065 0.000 1.089 210 K HN 0.215 nan 8.250 nan 0.000 0.496 211 D N -0.025 120.441 120.400 0.110 0.000 2.354 211 D HA 0.161 4.801 4.640 -0.000 0.000 0.209 211 D C 0.723 177.097 176.300 0.123 0.000 1.015 211 D CA 0.831 54.903 54.000 0.121 0.000 0.867 211 D CB 0.835 41.731 40.800 0.160 0.000 0.933 211 D HN 0.271 nan 8.370 nan 0.000 0.520 212 G N 1.101 109.973 108.800 0.119 0.000 2.566 212 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.599 212 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.599 212 G C -0.122 174.852 174.900 0.124 0.000 1.292 212 G CA -0.332 44.828 45.100 0.100 0.000 0.922 212 G HN 0.300 nan 8.290 nan 0.000 0.514 213 S N -0.333 115.421 115.700 0.090 0.000 2.576 213 S HA 0.359 4.828 4.470 -0.000 0.000 0.276 213 S C 1.219 175.898 174.600 0.133 0.000 1.339 213 S CA 0.645 58.888 58.200 0.072 0.000 1.039 213 S CB 0.759 64.005 63.200 0.078 0.000 0.902 213 S HN 0.856 nan 8.310 nan 0.000 0.516 214 W N 1.427 122.622 121.300 -0.175 0.000 2.338 214 W HA -0.062 4.598 4.660 -0.001 0.000 0.304 214 W C 2.007 178.367 176.519 -0.265 0.000 1.212 214 W CA 0.063 57.039 57.345 -0.615 0.000 1.264 214 W CB -1.598 27.351 29.460 -0.851 0.000 1.142 214 W HN 0.882 nan 8.180 nan 0.000 0.512 215 F N 1.004 120.991 119.950 0.062 0.000 2.075 215 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 215 F C 2.130 177.975 175.800 0.076 0.000 1.113 215 F CA 1.515 59.561 58.000 0.077 0.000 1.218 215 F CB -0.793 38.258 39.000 0.085 0.000 0.984 215 F HN -0.332 nan 8.300 nan 0.000 0.472 216 I N 0.477 121.025 120.570 -0.037 0.000 2.315 216 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 216 I C 2.313 178.377 176.117 -0.087 0.000 1.117 216 I CA 1.237 62.445 61.300 -0.154 0.000 1.404 216 I CB -1.594 36.400 38.000 -0.011 0.000 1.071 216 I HN 0.346 nan 8.210 nan 0.000 0.419 217 Q N 0.463 120.268 119.800 0.008 0.000 2.045 217 Q HA -0.195 4.144 4.340 -0.000 0.000 0.206 217 Q C 2.457 178.490 176.000 0.055 0.000 0.991 217 Q CA 2.336 58.175 55.803 0.059 0.000 0.851 217 Q CB -0.179 28.643 28.738 0.140 0.000 0.911 217 Q HN 0.425 nan 8.270 nan 0.000 0.418 218 S N 0.951 116.690 115.700 0.066 0.000 2.368 218 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 218 S C 1.849 176.455 174.600 0.010 0.000 1.030 218 S CA 0.946 59.205 58.200 0.098 0.000 0.999 218 S CB -0.290 63.016 63.200 0.177 0.000 0.844 218 S HN 0.246 nan 8.310 nan 0.000 0.459 219 L N 1.574 122.707 121.223 -0.150 0.000 2.017 219 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 219 L C 2.252 179.085 176.870 -0.060 0.000 1.073 219 L CA 1.699 56.431 54.840 -0.179 0.000 0.745 219 L CB -1.009 40.774 42.059 -0.461 0.000 0.894 219 L HN 0.322 nan 8.230 nan 0.000 0.432 220 C N -0.355 118.905 119.300 -0.067 0.000 2.429 220 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 220 C C 3.010 177.998 174.990 -0.004 0.000 1.262 220 C CA 0.585 59.581 59.018 -0.036 0.000 1.733 220 C CB -1.656 26.064 27.740 -0.034 0.000 2.010 220 C HN 0.734 nan 8.230 nan 0.000 0.483 221 A N 0.235 123.067 122.820 0.019 0.000 1.902 221 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 221 A C 2.164 179.778 177.584 0.051 0.000 1.181 221 A CA 1.799 53.856 52.037 0.033 0.000 0.623 221 A CB -0.443 18.593 19.000 0.060 0.000 0.818 221 A HN 0.488 nan 8.150 nan 0.000 0.443 222 M N -0.664 119.002 119.600 0.110 0.000 2.254 222 M HA 0.052 4.532 4.480 -0.000 0.000 0.265 222 M C 2.120 178.553 176.300 0.222 0.000 1.066 222 M CA 1.010 56.447 55.300 0.228 0.000 1.123 222 M CB -1.295 31.462 32.600 0.262 0.000 1.388 222 M HN 0.379 nan 8.290 nan 0.000 0.425 223 L N -0.113 121.188 121.223 0.130 0.000 2.056 223 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 223 L C 2.477 179.367 176.870 0.033 0.000 1.078 223 L CA 1.226 56.121 54.840 0.091 0.000 0.749 223 L CB -0.492 41.555 42.059 -0.019 0.000 0.901 223 L HN 0.289 nan 8.230 nan 0.000 0.433 224 K N -0.398 119.997 120.400 -0.009 0.000 2.097 224 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 224 K C 2.095 178.650 176.600 -0.075 0.000 1.049 224 K CA 1.569 57.832 56.287 -0.041 0.000 0.933 224 K CB -0.099 32.374 32.500 -0.045 0.000 0.717 224 K HN 0.342 nan 8.250 nan 0.000 0.442 225 Q N -0.594 119.125 119.800 -0.136 0.000 2.250 225 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 225 Q C 0.644 176.364 176.000 -0.467 0.000 0.941 225 Q CA 1.076 56.658 55.803 -0.368 0.000 0.872 225 Q CB 0.368 28.752 28.738 -0.590 0.000 0.965 225 Q HN 0.343 nan 8.270 nan 0.000 0.480 226 Y N -1.692 118.666 120.300 0.097 0.000 2.527 226 Y HA 0.450 5.000 4.550 -0.000 0.000 0.247 226 Y C 1.633 177.662 175.900 0.215 0.000 1.138 226 Y CA 0.028 58.213 58.100 0.143 0.000 1.228 226 Y CB 0.295 38.850 38.460 0.159 0.000 1.252 226 Y HN 0.182 nan 8.280 nan 0.000 0.531 227 A N 0.555 123.563 122.820 0.314 0.000 2.024 227 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 227 A C 1.425 179.291 177.584 0.470 0.000 1.164 227 A CA 2.122 54.392 52.037 0.390 0.000 0.643 227 A CB -0.512 18.594 19.000 0.177 0.000 0.806 227 A HN 0.444 nan 8.150 nan 0.000 0.451 228 D N -1.811 118.755 120.400 0.275 0.000 2.388 228 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 228 D C 0.840 177.075 176.300 -0.109 0.000 1.133 228 D CA 0.204 54.259 54.000 0.091 0.000 0.831 228 D CB 0.135 40.908 40.800 -0.046 0.000 0.962 228 D HN 0.506 nan 8.370 nan 0.000 0.502 229 K N -0.678 119.864 120.400 0.237 0.000 2.631 229 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 229 K C 0.348 177.204 176.600 0.427 0.000 1.481 229 K CA 0.027 56.457 56.287 0.239 0.000 1.087 229 K CB 1.252 33.904 32.500 0.253 0.000 1.502 229 K HN -0.008 nan 8.250 nan 0.000 0.560 230 L N 1.440 122.955 121.223 0.486 0.000 2.319 230 L HA 0.375 4.715 4.340 -0.000 0.000 0.267 230 L C 0.023 177.087 176.870 0.322 0.000 1.011 230 L CA -1.072 54.011 54.840 0.405 0.000 0.818 230 L CB 1.720 43.938 42.059 0.264 0.000 1.316 230 L HN 0.039 nan 8.230 nan 0.000 0.432 231 E N 0.621 120.866 120.200 0.075 0.000 2.398 231 E HA -0.055 4.295 4.350 -0.000 0.000 0.263 231 E C 0.447 176.941 176.600 -0.176 0.000 1.046 231 E CA -0.012 56.086 56.400 -0.503 0.000 0.908 231 E CB 0.767 30.019 29.700 -0.747 0.000 0.963 231 E HN 0.456 nan 8.360 nan 0.000 0.431 232 F N 4.257 123.959 119.950 -0.414 0.000 2.115 232 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 232 F C 1.917 177.672 175.800 -0.075 0.000 1.092 232 F CA 1.574 59.467 58.000 -0.179 0.000 1.245 232 F CB -0.125 38.704 39.000 -0.285 0.000 0.995 232 F HN 0.478 nan 8.300 nan 0.000 0.481 233 M N -0.785 118.694 119.600 -0.201 0.000 2.159 233 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 233 M C 2.276 178.563 176.300 -0.023 0.000 1.063 233 M CA 1.663 56.839 55.300 -0.206 0.000 1.110 233 M CB -1.797 30.710 32.600 -0.154 0.000 1.374 233 M HN 0.353 nan 8.290 nan 0.000 0.411 234 H N -0.646 118.378 119.070 -0.077 0.000 2.423 234 H HA 0.014 4.570 4.556 -0.000 0.000 0.297 234 H C 2.204 177.499 175.328 -0.054 0.000 1.075 234 H CA 0.755 56.768 56.048 -0.058 0.000 1.342 234 H CB 0.224 29.963 29.762 -0.038 0.000 1.395 234 H HN 0.292 nan 8.280 nan 0.000 0.530 235 I N 0.762 121.411 120.570 0.132 0.000 2.202 235 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 235 I C 2.075 178.241 176.117 0.082 0.000 1.091 235 I CA 1.046 62.438 61.300 0.153 0.000 1.368 235 I CB -0.158 38.057 38.000 0.358 0.000 1.058 235 I HN 0.239 nan 8.210 nan 0.000 0.410 236 L N 0.083 121.282 121.223 -0.040 0.000 2.191 236 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 236 L C 2.535 179.417 176.870 0.020 0.000 1.103 236 L CA 1.292 56.095 54.840 -0.061 0.000 0.769 236 L CB -0.849 41.054 42.059 -0.260 0.000 0.908 236 L HN 0.284 nan 8.230 nan 0.000 0.438 237 T N -1.071 113.491 114.554 0.014 0.000 2.821 237 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 237 T C 2.033 176.749 174.700 0.027 0.000 1.046 237 T CA 0.753 62.867 62.100 0.023 0.000 1.139 237 T CB -0.061 68.813 68.868 0.009 0.000 0.871 237 T HN 0.202 nan 8.240 nan 0.000 0.454 238 R N 0.883 121.394 120.500 0.018 0.000 2.092 238 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 238 R C 2.469 178.824 176.300 0.092 0.000 1.119 238 R CA 0.669 56.784 56.100 0.026 0.000 0.970 238 R CB -1.270 29.023 30.300 -0.011 0.000 0.864 238 R HN 0.330 nan 8.270 nan 0.000 0.440 239 V N 2.117 122.100 119.914 0.115 0.000 2.343 239 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 239 V C 1.904 178.111 176.094 0.190 0.000 1.051 239 V CA 1.752 64.147 62.300 0.157 0.000 1.036 239 V CB -0.578 31.339 31.823 0.156 0.000 0.654 239 V HN 0.242 nan 8.190 nan 0.000 0.451 240 N N 0.269 119.065 118.700 0.159 0.000 2.069 240 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 240 N C 1.972 177.556 175.510 0.123 0.000 1.031 240 N CA 1.748 54.884 53.050 0.144 0.000 0.852 240 N CB -0.447 38.096 38.487 0.092 0.000 1.018 240 N HN 0.438 nan 8.380 nan 0.000 0.423 241 R N 1.089 121.643 120.500 0.091 0.000 2.075 241 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 241 R C 2.081 178.436 176.300 0.090 0.000 1.126 241 R CA 1.331 57.472 56.100 0.069 0.000 0.963 241 R CB -0.031 30.293 30.300 0.039 0.000 0.858 241 R HN 0.155 nan 8.270 nan 0.000 0.435 242 K N -0.100 120.374 120.400 0.124 0.000 2.026 242 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 242 K C 1.830 178.576 176.600 0.244 0.000 1.048 242 K CA 1.730 58.106 56.287 0.149 0.000 0.929 242 K CB 0.000 32.611 32.500 0.183 0.000 0.713 242 K HN 0.068 nan 8.250 nan 0.000 0.439 243 V N 1.257 121.358 119.914 0.311 0.000 2.343 243 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 243 V C 2.438 178.711 176.094 0.300 0.000 1.051 243 V CA 1.969 64.514 62.300 0.409 0.000 1.036 243 V CB -0.690 31.341 31.823 0.346 0.000 0.654 243 V HN 0.505 nan 8.190 nan 0.000 0.451 244 A N 0.661 123.593 122.820 0.186 0.000 1.933 244 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 244 A C 2.473 180.089 177.584 0.053 0.000 1.175 244 A CA 2.601 54.706 52.037 0.114 0.000 0.628 244 A CB -0.776 18.270 19.000 0.077 0.000 0.814 244 A HN 0.645 nan 8.150 nan 0.000 0.444 245 T N -3.004 111.567 114.554 0.028 0.000 2.983 245 T HA 0.076 4.425 4.350 -0.000 0.000 0.250 245 T C 1.514 176.142 174.700 -0.120 0.000 1.037 245 T CA 1.102 63.181 62.100 -0.036 0.000 1.142 245 T CB -0.210 68.639 68.868 -0.032 0.000 0.876 245 T HN 0.533 nan 8.240 nan 0.000 0.455 246 E N -0.057 120.033 120.200 -0.184 0.000 2.385 246 E HA 0.232 4.582 4.350 -0.000 0.000 0.194 246 E C -0.647 175.485 176.600 -0.781 0.000 1.013 246 E CA 0.166 56.288 56.400 -0.464 0.000 0.866 246 E CB 0.121 29.469 29.700 -0.587 0.000 0.832 246 E HN 0.495 nan 8.360 nan 0.000 0.500 247 F N 0.658 120.340 119.950 -0.447 0.000 2.508 247 F HA 0.415 4.942 4.527 -0.001 0.000 0.325 247 F C 0.024 175.357 175.800 -0.778 0.000 1.090 247 F CA -0.851 56.620 58.000 -0.882 0.000 0.945 247 F CB 1.837 39.840 39.000 -1.663 0.000 1.156 247 F HN -0.269 nan 8.300 nan 0.000 0.463 248 E N 1.139 121.015 120.200 -0.540 0.000 2.321 248 E HA 0.356 4.706 4.350 -0.000 0.000 0.281 248 E C -1.224 175.299 176.600 -0.128 0.000 0.910 248 E CA -0.642 55.603 56.400 -0.259 0.000 0.770 248 E CB 1.642 31.237 29.700 -0.174 0.000 1.225 248 E HN 0.653 nan 8.360 nan 0.000 0.417 249 S N 3.112 118.747 115.700 -0.108 0.000 2.584 249 S HA 0.373 4.842 4.470 -0.000 0.000 0.270 249 S C -0.360 174.202 174.600 -0.064 0.000 1.346 249 S CA -0.501 57.552 58.200 -0.245 0.000 1.018 249 S CB 0.532 63.012 63.200 -1.200 0.000 0.899 249 S HN 0.429 nan 8.310 nan 0.000 0.542 250 F N 1.322 121.244 119.950 -0.048 0.000 2.539 250 F HA 0.650 5.177 4.527 -0.000 0.000 0.318 250 F C -0.331 175.535 175.800 0.111 0.000 1.135 250 F CA -0.196 57.897 58.000 0.154 0.000 0.915 250 F CB 1.879 40.923 39.000 0.074 0.000 1.176 250 F HN 0.817 nan 8.300 nan 0.000 0.440 251 S N 5.192 120.665 115.700 -0.379 0.000 2.533 251 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 251 S C 0.174 174.491 174.600 -0.472 0.000 1.143 251 S CA -0.601 57.385 58.200 -0.356 0.000 0.891 251 S CB 0.715 63.953 63.200 0.064 0.000 1.105 251 S HN 0.654 nan 8.310 nan 0.000 0.468 252 F N 1.099 120.891 119.950 -0.264 0.000 2.502 252 F HA 0.077 4.603 4.527 -0.000 0.000 0.298 252 F C 1.331 177.060 175.800 -0.119 0.000 1.111 252 F CA 0.088 57.957 58.000 -0.218 0.000 1.445 252 F CB 0.285 39.230 39.000 -0.092 0.000 1.081 252 F HN 0.477 nan 8.300 nan 0.000 0.558 253 D N 0.715 121.189 120.400 0.124 0.000 2.347 253 D HA 0.228 4.867 4.640 -0.000 0.000 0.235 253 D C 0.985 177.394 176.300 0.182 0.000 1.149 253 D CA 0.111 54.206 54.000 0.159 0.000 0.850 253 D CB 1.618 42.541 40.800 0.204 0.000 1.061 253 D HN 0.115 nan 8.370 nan 0.000 0.487 254 A N 3.369 126.265 122.820 0.127 0.000 1.986 254 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 254 A C 2.058 179.736 177.584 0.155 0.000 1.171 254 A CA 1.854 53.967 52.037 0.128 0.000 0.640 254 A CB -0.526 18.522 19.000 0.081 0.000 0.811 254 A HN 0.647 nan 8.150 nan 0.000 0.451 255 T N -1.016 113.634 114.554 0.160 0.000 2.788 255 T HA -0.100 4.249 4.350 -0.000 0.000 0.268 255 T C 0.948 175.605 174.700 -0.071 0.000 1.044 255 T CA 1.561 63.686 62.100 0.041 0.000 1.139 255 T CB -0.351 68.538 68.868 0.035 0.000 0.867 255 T HN 0.480 nan 8.240 nan 0.000 0.454 256 F N -0.376 119.656 119.950 0.138 0.000 2.664 256 F HA 0.327 4.854 4.527 -0.000 0.000 0.303 256 F C 0.764 176.688 175.800 0.207 0.000 1.092 256 F CA -0.868 57.272 58.000 0.232 0.000 1.305 256 F CB -0.158 38.989 39.000 0.245 0.000 1.054 256 F HN 0.134 nan 8.300 nan 0.000 0.565 257 H N 0.440 119.597 119.070 0.144 0.000 2.511 257 H HA 0.558 5.113 4.556 -0.000 0.000 0.346 257 H C 0.786 176.115 175.328 0.002 0.000 1.128 257 H CA -0.400 55.651 56.048 0.004 0.000 1.342 257 H CB 1.171 30.896 29.762 -0.062 0.000 1.470 257 H HN 0.152 nan 8.280 nan 0.000 0.546 258 A N 2.878 125.194 122.820 -0.840 0.000 2.822 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.287 258 A C -0.098 177.359 177.584 -0.210 0.000 1.479 258 A CA 0.867 52.568 52.037 -0.560 0.000 0.779 258 A CB -2.031 16.663 19.000 -0.510 0.000 1.022 258 A HN 0.520 nan 8.150 nan 0.000 0.532 259 K N 0.133 120.437 120.400 -0.161 0.000 2.095 259 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 259 K C 0.369 177.001 176.600 0.052 0.000 0.977 259 K CA -0.370 55.927 56.287 0.017 0.000 0.900 259 K CB 0.895 33.532 32.500 0.229 0.000 1.060 259 K HN 0.404 nan 8.250 nan 0.000 0.449 260 K N 1.079 121.589 120.400 0.184 0.000 2.313 260 K HA 0.401 4.721 4.320 -0.000 0.000 0.235 260 K C -0.658 176.167 176.600 0.375 0.000 1.035 260 K CA -0.778 55.650 56.287 0.235 0.000 0.868 260 K CB 1.862 34.433 32.500 0.119 0.000 1.232 260 K HN 0.557 nan 8.250 nan 0.000 0.459 261 Q N 0.790 120.821 119.800 0.385 0.000 2.340 261 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 261 Q C -1.790 174.335 176.000 0.207 0.000 1.048 261 Q CA -0.580 55.431 55.803 0.347 0.000 0.832 261 Q CB 2.242 31.327 28.738 0.579 0.000 1.373 261 Q HN 0.667 nan 8.270 nan 0.000 0.409 262 I N 4.602 125.217 120.570 0.075 0.000 2.447 262 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 262 I C -2.609 173.516 176.117 0.012 0.000 1.023 262 I CA -2.503 58.825 61.300 0.045 0.000 1.083 262 I CB 2.172 40.160 38.000 -0.020 0.000 1.245 262 I HN 0.552 nan 8.210 nan 0.000 0.434 263 P HA 0.079 nan 4.420 nan 0.000 0.273 263 P C -1.394 175.896 177.300 -0.017 0.000 1.250 263 P CA -0.401 62.673 63.100 -0.042 0.000 0.793 263 P CB 0.501 32.243 31.700 0.070 0.000 1.011 264 C N 2.596 121.886 119.300 -0.017 0.000 2.442 264 C HA 0.524 4.983 4.460 -0.000 0.000 0.335 264 C C -0.509 174.564 174.990 0.139 0.000 1.134 264 C CA -0.614 58.432 59.018 0.047 0.000 1.344 264 C CB -1.422 26.320 27.740 0.004 0.000 1.956 264 C HN 0.392 nan 8.230 nan 0.000 0.438 265 I N 6.204 126.835 120.570 0.103 0.000 2.352 265 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 265 I C -0.187 176.012 176.117 0.137 0.000 1.036 265 I CA -0.024 61.339 61.300 0.105 0.000 1.336 265 I CB 1.187 39.207 38.000 0.033 0.000 1.407 265 I HN 0.314 nan 8.210 nan 0.000 0.497 266 V N 5.529 125.571 119.914 0.213 0.000 2.304 266 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 266 V C 0.028 176.273 176.094 0.252 0.000 1.018 266 V CA -0.329 62.114 62.300 0.239 0.000 0.814 266 V CB 1.286 33.315 31.823 0.344 0.000 1.021 266 V HN 0.773 nan 8.190 nan 0.000 0.440 267 S N 5.560 121.356 115.700 0.159 0.000 2.433 267 S HA 0.643 5.113 4.470 -0.000 0.000 0.310 267 S C 0.203 174.888 174.600 0.141 0.000 1.097 267 S CA -0.568 57.715 58.200 0.139 0.000 1.103 267 S CB 0.905 64.144 63.200 0.064 0.000 0.992 267 S HN 0.712 nan 8.310 nan 0.000 0.469 268 M N 5.207 124.914 119.600 0.178 0.000 2.685 268 M HA 0.304 4.783 4.480 -0.000 0.000 0.355 268 M C -0.706 175.670 176.300 0.126 0.000 1.197 268 M CA -0.094 55.304 55.300 0.164 0.000 0.947 268 M CB 0.270 33.013 32.600 0.238 0.000 1.346 268 M HN 0.383 nan 8.290 nan 0.000 0.516 269 L N 0.237 121.510 121.223 0.082 0.000 2.453 269 L HA 0.244 4.584 4.340 -0.000 0.000 0.261 269 L C 1.491 178.374 176.870 0.021 0.000 1.179 269 L CA 0.069 54.931 54.840 0.036 0.000 0.813 269 L CB 0.939 43.005 42.059 0.011 0.000 1.110 269 L HN 0.325 nan 8.230 nan 0.000 0.466 270 T N -2.871 111.684 114.554 0.002 0.000 3.040 270 T HA 0.297 4.647 4.350 -0.000 0.000 0.266 270 T C 0.341 175.030 174.700 -0.018 0.000 1.005 270 T CA -0.242 61.856 62.100 -0.003 0.000 0.906 270 T CB 0.292 69.159 68.868 -0.001 0.000 1.082 270 T HN 0.496 nan 8.240 nan 0.000 0.531 271 K N 0.536 120.917 120.400 -0.032 0.000 2.522 271 K HA 0.479 4.799 4.320 -0.000 0.000 0.275 271 K C -1.110 175.446 176.600 -0.073 0.000 1.006 271 K CA -0.863 55.400 56.287 -0.041 0.000 0.890 271 K CB 2.300 34.776 32.500 -0.039 0.000 1.475 271 K HN 0.105 nan 8.250 nan 0.000 0.441 272 E N 0.867 121.021 120.200 -0.077 0.000 2.390 272 E HA 0.193 4.543 4.350 -0.000 0.000 0.261 272 E C -1.083 175.369 176.600 -0.247 0.000 1.076 272 E CA -0.407 55.887 56.400 -0.177 0.000 0.905 272 E CB 0.692 30.331 29.700 -0.102 0.000 0.984 272 E HN 0.114 nan 8.360 nan 0.000 0.427 273 L N 3.638 124.587 121.223 -0.456 0.000 2.372 273 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 273 L C -1.923 174.461 176.870 -0.810 0.000 0.988 273 L CA -0.427 54.119 54.840 -0.490 0.000 0.833 273 L CB 0.630 42.456 42.059 -0.388 0.000 1.236 273 L HN 0.411 nan 8.230 nan 0.000 0.410 274 Y N 4.673 124.680 120.300 -0.489 0.000 2.364 274 Y HA 0.368 4.918 4.550 -0.001 0.000 0.340 274 Y C 0.349 175.900 175.900 -0.582 0.000 0.975 274 Y CA -0.439 57.305 58.100 -0.593 0.000 1.089 274 Y CB 1.412 39.397 38.460 -0.791 0.000 1.192 274 Y HN 0.516 nan 8.280 nan 0.000 0.454 275 F N 0.755 120.665 119.950 -0.066 0.000 2.661 275 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 275 F C 0.416 176.277 175.800 0.102 0.000 1.137 275 F CA -0.190 57.806 58.000 -0.008 0.000 1.454 275 F CB -0.498 38.508 39.000 0.011 0.000 1.103 275 F HN 0.455 nan 8.300 nan 0.000 0.577 276 Y N -0.878 119.583 120.300 0.268 0.000 2.631 276 Y HA 0.638 5.188 4.550 -0.001 0.000 0.328 276 Y C 0.132 176.149 175.900 0.194 0.000 1.118 276 Y CA -1.883 56.330 58.100 0.189 0.000 1.206 276 Y CB 0.511 39.035 38.460 0.107 0.000 1.337 276 Y HN 0.025 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.218 119.070 0.247 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.115 56.048 0.111 0.000 1.023 277 H CB 0.000 29.780 29.762 0.031 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496