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 2vv6_1_B DATA FIRST_RESID 152 DATA SEQUENCE IPDAMIVIDG HGIIQLFSTA AERLFGWSEL EAIGQNVNIL MPEPDRSRHD DATA SEQUENCE SYISRYRTTS DPHIIGIGRI VTGKRRDGTT FPMHLSIGEM QSGGEPYFTG DATA SEQUENCE FVRDLTE 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 152 I HA 0.000 nan 4.170 nan 0.000 0.288 152 I C 0.000 175.958 176.117 -0.265 0.000 1.063 152 I CA 0.000 61.141 61.300 -0.265 0.000 1.566 152 I CB 0.000 37.818 38.000 -0.303 0.000 1.214 153 P HA 0.383 nan 4.420 nan 0.000 0.272 153 P C -0.239 176.929 177.300 -0.220 0.000 1.223 153 P CA -0.149 62.844 63.100 -0.177 0.000 0.784 153 P CB 0.727 32.402 31.700 -0.043 0.000 0.923 154 D N -0.018 120.317 120.400 -0.109 0.000 2.249 154 D HA 0.029 4.669 4.640 -0.001 0.000 0.205 154 D C 0.559 176.837 176.300 -0.037 0.000 0.962 154 D CA 0.604 54.553 54.000 -0.085 0.000 0.860 154 D CB 0.081 40.845 40.800 -0.061 0.000 0.955 154 D HN 0.378 nan 8.370 nan 0.000 0.505 155 A N 1.092 123.916 122.820 0.007 0.000 2.289 155 A HA 0.559 4.879 4.320 -0.001 0.000 0.298 155 A C -0.252 177.421 177.584 0.147 0.000 1.208 155 A CA -0.325 51.740 52.037 0.047 0.000 0.845 155 A CB 0.673 19.713 19.000 0.066 0.000 1.125 155 A HN 0.135 nan 8.150 nan 0.000 0.517 156 M N 3.450 123.114 119.600 0.108 0.000 2.393 156 M HA 0.709 5.188 4.480 -0.001 0.000 0.299 156 M C -1.968 174.361 176.300 0.048 0.000 1.103 156 M CA -0.514 54.908 55.300 0.202 0.000 0.910 156 M CB 1.488 34.266 32.600 0.296 0.000 1.659 156 M HN 0.599 nan 8.290 nan 0.000 0.445 157 I N 4.210 124.821 120.570 0.067 0.000 2.582 157 I HA 0.557 4.726 4.170 -0.001 0.000 0.292 157 I C -1.172 175.001 176.117 0.093 0.000 1.066 157 I CA -1.028 60.324 61.300 0.086 0.000 1.053 157 I CB 2.363 40.419 38.000 0.093 0.000 1.241 157 I HN 0.358 nan 8.210 nan 0.000 0.421 158 V N 6.219 126.206 119.914 0.121 0.000 2.495 158 V HA 0.566 4.685 4.120 -0.001 0.000 0.298 158 V C -0.158 176.034 176.094 0.163 0.000 1.031 158 V CA -0.578 61.794 62.300 0.119 0.000 0.871 158 V CB 1.899 33.766 31.823 0.075 0.000 0.988 158 V HN 0.603 nan 8.190 nan 0.000 0.432 159 I N 0.774 121.474 120.570 0.216 0.000 2.846 159 I HA 0.814 4.983 4.170 -0.001 0.000 0.307 159 I C -0.338 175.955 176.117 0.294 0.000 1.053 159 I CA -0.826 60.609 61.300 0.225 0.000 1.050 159 I CB 2.219 40.332 38.000 0.188 0.000 1.239 159 I HN 0.638 nan 8.210 nan 0.000 0.439 160 D N 2.791 123.306 120.400 0.191 0.000 2.478 160 D HA 0.218 4.858 4.640 -0.001 0.000 0.274 160 D C 1.208 177.497 176.300 -0.018 0.000 1.234 160 D CA -0.264 53.697 54.000 -0.064 0.000 1.069 160 D CB 0.520 41.282 40.800 -0.063 0.000 1.113 160 D HN 0.773 nan 8.370 nan 0.000 0.571 161 G N -2.175 106.504 108.800 -0.201 0.000 2.776 161 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.209 161 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.209 161 G C 0.669 175.337 174.900 -0.387 0.000 1.145 161 G CA 0.285 45.283 45.100 -0.170 0.000 0.791 161 G HN 0.554 nan 8.290 nan 0.000 0.530 162 H N -0.860 118.235 119.070 0.041 0.000 2.662 162 H HA 0.239 4.795 4.556 -0.001 0.000 0.268 162 H C 1.812 177.158 175.328 0.031 0.000 1.152 162 H CA 0.239 56.301 56.048 0.024 0.000 1.072 162 H CB 0.788 30.548 29.762 -0.003 0.000 1.660 162 H HN 0.353 nan 8.280 nan 0.000 0.584 163 G N 1.403 110.275 108.800 0.120 0.000 2.157 163 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.248 163 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.248 163 G C 0.138 175.076 174.900 0.064 0.000 0.979 163 G CA -0.126 45.038 45.100 0.107 0.000 0.650 163 G HN 0.192 nan 8.290 nan 0.000 0.529 164 I N 1.757 122.371 120.570 0.073 0.000 2.416 164 I HA 0.316 4.485 4.170 -0.001 0.000 0.288 164 I C 1.365 177.503 176.117 0.034 0.000 1.051 164 I CA -1.375 59.942 61.300 0.028 0.000 1.375 164 I CB 0.711 38.734 38.000 0.039 0.000 1.407 164 I HN 0.066 nan 8.210 nan 0.000 0.516 165 I N 6.842 127.393 120.570 -0.032 0.000 2.668 165 I HA -0.092 4.077 4.170 -0.001 0.000 0.285 165 I C 1.363 177.493 176.117 0.022 0.000 1.168 165 I CA 0.229 61.517 61.300 -0.021 0.000 1.424 165 I CB 0.503 38.412 38.000 -0.153 0.000 1.377 165 I HN 0.571 nan 8.210 nan 0.000 0.560 166 Q N 6.048 125.898 119.800 0.084 0.000 2.442 166 Q HA 0.370 4.709 4.340 -0.001 0.000 0.228 166 Q C -0.159 175.884 176.000 0.072 0.000 0.902 166 Q CA 0.705 56.559 55.803 0.085 0.000 0.933 166 Q CB 0.819 29.628 28.738 0.120 0.000 1.071 166 Q HN 0.558 nan 8.270 nan 0.000 0.562 167 L N -0.491 120.797 121.223 0.109 0.000 2.434 167 L HA 0.501 4.840 4.340 -0.001 0.000 0.260 167 L C -1.409 175.618 176.870 0.261 0.000 0.983 167 L CA -0.677 54.246 54.840 0.137 0.000 0.820 167 L CB 2.506 44.615 42.059 0.084 0.000 1.361 167 L HN -0.163 nan 8.230 nan 0.000 0.410 168 F N 1.616 121.587 119.950 0.035 0.000 2.831 168 F HA 0.415 4.941 4.527 -0.000 0.000 0.346 168 F C 0.274 176.122 175.800 0.079 0.000 1.224 168 F CA -0.640 57.391 58.000 0.051 0.000 1.048 168 F CB 1.650 40.674 39.000 0.039 0.000 1.339 168 F HN 0.486 nan 8.300 nan 0.000 0.514 169 S N 1.737 117.395 115.700 -0.070 0.000 2.608 169 S HA 0.163 4.632 4.470 -0.001 0.000 0.261 169 S C 1.398 175.979 174.600 -0.032 0.000 1.314 169 S CA 0.213 58.402 58.200 -0.018 0.000 0.992 169 S CB 1.139 64.336 63.200 -0.005 0.000 0.935 169 S HN 0.786 nan 8.310 nan 0.000 0.564 170 T N -1.017 113.546 114.554 0.014 0.000 2.788 170 T HA -0.071 4.279 4.350 -0.001 0.000 0.268 170 T C 1.966 176.668 174.700 0.004 0.000 1.044 170 T CA 1.135 63.252 62.100 0.030 0.000 1.139 170 T CB -1.090 67.796 68.868 0.031 0.000 0.867 170 T HN 0.929 nan 8.240 nan 0.000 0.454 171 A N 1.666 124.472 122.820 -0.023 0.000 1.969 171 A HA 0.426 4.746 4.320 -0.001 0.000 0.218 171 A C 2.779 180.335 177.584 -0.047 0.000 1.169 171 A CA 1.563 53.580 52.037 -0.034 0.000 0.635 171 A CB -1.240 17.738 19.000 -0.036 0.000 0.810 171 A HN 0.736 nan 8.150 nan 0.000 0.445 172 A N 0.011 122.758 122.820 -0.123 0.000 1.898 172 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 172 A C 1.892 179.447 177.584 -0.049 0.000 1.181 172 A CA 1.556 53.462 52.037 -0.220 0.000 0.620 172 A CB -0.481 17.984 19.000 -0.891 0.000 0.819 172 A HN 0.624 nan 8.150 nan 0.000 0.442 173 E N -0.854 119.354 120.200 0.013 0.000 2.058 173 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 173 E C 2.304 179.057 176.600 0.255 0.000 0.997 173 E CA 1.412 58.025 56.400 0.355 0.000 0.801 173 E CB -0.142 29.729 29.700 0.285 0.000 0.746 173 E HN 0.495 nan 8.360 nan 0.000 0.450 174 R N 0.833 121.398 120.500 0.108 0.000 2.081 174 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 174 R C 2.212 178.502 176.300 -0.016 0.000 1.131 174 R CA 0.907 57.029 56.100 0.036 0.000 0.960 174 R CB -0.505 29.787 30.300 -0.013 0.000 0.856 174 R HN 0.148 nan 8.270 nan 0.000 0.436 175 L N -0.711 120.473 121.223 -0.065 0.000 2.027 175 L HA 0.035 4.375 4.340 -0.001 0.000 0.206 175 L C 1.571 178.265 176.870 -0.293 0.000 1.074 175 L CA 1.831 56.483 54.840 -0.314 0.000 0.745 175 L CB -0.436 41.354 42.059 -0.448 0.000 0.898 175 L HN 0.207 nan 8.230 nan 0.000 0.433 176 F N -0.209 119.848 119.950 0.179 0.000 2.698 176 F HA 0.329 4.856 4.527 -0.001 0.000 0.295 176 F C 1.811 177.799 175.800 0.312 0.000 1.124 176 F CA 0.598 58.830 58.000 0.386 0.000 1.426 176 F CB -0.231 39.166 39.000 0.662 0.000 1.120 176 F HN 0.215 nan 8.300 nan 0.000 0.583 177 G N -0.295 108.713 108.800 0.347 0.000 2.160 177 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.244 177 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.244 177 G C -0.555 174.333 174.900 -0.019 0.000 1.022 177 G CA -0.385 44.772 45.100 0.095 0.000 0.741 177 G HN 0.301 nan 8.290 nan 0.000 0.508 178 W N 0.104 121.566 121.300 0.269 0.000 2.702 178 W HA 0.685 5.345 4.660 -0.001 0.000 0.331 178 W C 0.640 177.272 176.519 0.189 0.000 1.049 178 W CA -0.601 56.832 57.345 0.147 0.000 1.230 178 W CB 1.711 31.160 29.460 -0.019 0.000 1.408 178 W HN 0.281 nan 8.180 nan 0.000 0.492 179 S N 1.601 117.503 115.700 0.336 0.000 2.560 179 S HA -0.082 4.387 4.470 -0.001 0.000 0.284 179 S C 1.389 176.129 174.600 0.234 0.000 1.327 179 S CA 0.139 58.493 58.200 0.256 0.000 1.055 179 S CB 0.944 64.243 63.200 0.165 0.000 0.868 179 S HN 0.706 nan 8.310 nan 0.000 0.506 180 E N 3.247 123.609 120.200 0.270 0.000 2.097 180 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 180 E C 1.638 178.284 176.600 0.076 0.000 1.000 180 E CA 1.475 58.001 56.400 0.210 0.000 0.804 180 E CB -0.211 29.630 29.700 0.236 0.000 0.740 180 E HN 0.845 nan 8.360 nan 0.000 0.454 181 L N 0.331 121.605 121.223 0.085 0.000 2.191 181 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 181 L C 2.229 179.119 176.870 0.033 0.000 1.103 181 L CA 1.193 56.065 54.840 0.053 0.000 0.769 181 L CB -0.273 41.821 42.059 0.058 0.000 0.908 181 L HN 0.208 nan 8.230 nan 0.000 0.438 182 E N -0.253 119.981 120.200 0.056 0.000 2.166 182 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 182 E C 2.311 178.860 176.600 -0.085 0.000 0.967 182 E CA 0.736 57.176 56.400 0.067 0.000 0.840 182 E CB 0.041 29.884 29.700 0.238 0.000 0.795 182 E HN 0.424 nan 8.360 nan 0.000 0.470 183 A N 1.619 124.304 122.820 -0.225 0.000 1.930 183 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 183 A C 1.347 178.688 177.584 -0.405 0.000 1.175 183 A CA 0.336 52.019 52.037 -0.590 0.000 0.627 183 A CB -0.494 17.797 19.000 -1.181 0.000 0.815 183 A HN 0.096 nan 8.150 nan 0.000 0.443 184 I N 0.047 120.485 120.570 -0.219 0.000 2.741 184 I HA 0.173 4.342 4.170 -0.001 0.000 0.288 184 I C 1.581 177.633 176.117 -0.108 0.000 1.192 184 I CA 1.340 62.570 61.300 -0.117 0.000 1.426 184 I CB 0.165 38.144 38.000 -0.035 0.000 1.367 184 I HN 0.547 nan 8.210 nan 0.000 0.563 185 G N 4.220 112.966 108.800 -0.089 0.000 2.217 185 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.246 185 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.246 185 G C 0.188 175.024 174.900 -0.107 0.000 0.990 185 G CA -0.399 44.658 45.100 -0.071 0.000 0.627 185 G HN 0.604 nan 8.290 nan 0.000 0.522 186 Q N 0.039 119.730 119.800 -0.182 0.000 2.227 186 Q HA 0.455 4.795 4.340 -0.001 0.000 0.245 186 Q C 0.084 175.962 176.000 -0.204 0.000 0.926 186 Q CA -0.671 54.998 55.803 -0.223 0.000 0.895 186 Q CB 1.047 29.560 28.738 -0.375 0.000 1.230 186 Q HN 0.343 nan 8.270 nan 0.000 0.450 187 N N -0.193 118.404 118.700 -0.172 0.000 2.492 187 N HA -0.064 4.676 4.740 -0.001 0.000 0.262 187 N C 0.821 176.204 175.510 -0.211 0.000 1.202 187 N CA -0.039 52.929 53.050 -0.137 0.000 0.926 187 N CB 0.878 39.308 38.487 -0.096 0.000 1.078 187 N HN 0.414 nan 8.380 nan 0.000 0.454 188 V N 3.266 123.070 119.914 -0.182 0.000 2.828 188 V HA -0.244 3.876 4.120 -0.001 0.000 0.260 188 V C 1.658 177.562 176.094 -0.315 0.000 1.101 188 V CA 2.134 64.282 62.300 -0.254 0.000 1.123 188 V CB -1.007 30.699 31.823 -0.195 0.000 0.704 188 V HN 0.916 nan 8.190 nan 0.000 0.493 189 N N 1.602 120.149 118.700 -0.256 0.000 2.519 189 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 189 N C 1.550 176.963 175.510 -0.162 0.000 1.062 189 N CA 2.017 54.935 53.050 -0.220 0.000 0.910 189 N CB -1.099 37.320 38.487 -0.112 0.000 0.958 189 N HN 0.735 nan 8.380 nan 0.000 0.445 190 I N -2.938 117.512 120.570 -0.200 0.000 2.756 190 I HA -0.021 4.148 4.170 -0.001 0.000 0.262 190 I C 1.050 177.135 176.117 -0.053 0.000 1.225 190 I CA 0.965 62.174 61.300 -0.152 0.000 1.472 190 I CB -0.238 37.565 38.000 -0.328 0.000 1.094 190 I HN 0.014 nan 8.210 nan 0.000 0.454 191 L N 1.976 123.124 121.223 -0.125 0.000 2.629 191 L HA 0.368 4.708 4.340 -0.001 0.000 0.230 191 L C 0.470 177.400 176.870 0.100 0.000 1.151 191 L CA -0.099 54.731 54.840 -0.016 0.000 0.924 191 L CB -0.306 41.522 42.059 -0.385 0.000 1.137 191 L HN 0.445 nan 8.230 nan 0.000 0.457 192 M N -1.654 117.961 119.600 0.025 0.000 2.531 192 M HA 0.657 5.137 4.480 -0.001 0.000 0.286 192 M C -3.023 173.289 176.300 0.021 0.000 1.232 192 M CA -1.892 53.416 55.300 0.014 0.000 0.877 192 M CB 2.506 35.085 32.600 -0.035 0.000 1.726 192 M HN -0.344 nan 8.290 nan 0.000 0.463 193 P HA 0.228 nan 4.420 nan 0.000 0.276 193 P C -0.884 176.425 177.300 0.016 0.000 1.261 193 P CA -0.082 63.030 63.100 0.020 0.000 0.800 193 P CB 0.466 32.173 31.700 0.010 0.000 1.066 194 E N 1.311 121.521 120.200 0.016 0.000 2.404 194 E HA 0.058 4.407 4.350 -0.001 0.000 0.261 194 E C -1.245 175.366 176.600 0.018 0.000 1.074 194 E CA -1.153 55.255 56.400 0.013 0.000 0.917 194 E CB -0.223 29.482 29.700 0.009 0.000 0.965 194 E HN 0.420 nan 8.360 nan 0.000 0.433 195 P HA 0.023 nan 4.420 nan 0.000 0.245 195 P C 0.257 177.575 177.300 0.030 0.000 1.206 195 P CA 0.296 63.408 63.100 0.021 0.000 0.781 195 P CB 0.507 32.222 31.700 0.024 0.000 0.994 196 D N 0.711 121.152 120.400 0.067 0.000 2.144 196 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 196 D C 2.077 178.403 176.300 0.044 0.000 0.984 196 D CA 0.878 54.956 54.000 0.130 0.000 0.834 196 D CB -0.285 40.627 40.800 0.186 0.000 0.955 196 D HN 0.207 nan 8.370 nan 0.000 0.465 197 R N 0.615 121.123 120.500 0.013 0.000 2.094 197 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 197 R C 2.069 178.342 176.300 -0.044 0.000 1.137 197 R CA 1.850 57.938 56.100 -0.019 0.000 0.943 197 R CB -0.190 30.100 30.300 -0.016 0.000 0.850 197 R HN -0.019 nan 8.270 nan 0.000 0.433 198 S N -0.001 115.666 115.700 -0.055 0.000 2.453 198 S HA 0.017 4.487 4.470 -0.001 0.000 0.231 198 S C 1.640 176.153 174.600 -0.145 0.000 1.005 198 S CA 0.802 58.956 58.200 -0.076 0.000 0.949 198 S CB -0.029 63.139 63.200 -0.054 0.000 0.774 198 S HN 0.393 nan 8.310 nan 0.000 0.510 199 R N -0.156 120.205 120.500 -0.231 0.000 2.297 199 R HA 0.154 4.494 4.340 -0.001 0.000 0.197 199 R C 1.880 177.653 176.300 -0.878 0.000 0.943 199 R CA 0.132 55.938 56.100 -0.490 0.000 1.038 199 R CB -0.171 29.822 30.300 -0.512 0.000 0.957 199 R HN 0.471 nan 8.270 nan 0.000 0.484 200 H N 1.399 120.095 119.070 -0.622 0.000 2.353 200 H HA -0.112 4.444 4.556 -0.001 0.000 0.300 200 H C 0.813 175.940 175.328 -0.336 0.000 1.090 200 H CA 1.589 57.324 56.048 -0.521 0.000 1.327 200 H CB 0.440 30.099 29.762 -0.173 0.000 1.383 200 H HN 0.106 nan 8.280 nan 0.000 0.508 201 D N -0.402 119.891 120.400 -0.179 0.000 2.123 201 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 201 D C 2.299 178.497 176.300 -0.171 0.000 0.992 201 D CA 1.145 55.073 54.000 -0.120 0.000 0.833 201 D CB -0.386 40.383 40.800 -0.052 0.000 0.954 201 D HN 0.213 nan 8.370 nan 0.000 0.455 202 S N -1.153 114.398 115.700 -0.249 0.000 2.423 202 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 202 S C 1.912 176.459 174.600 -0.089 0.000 1.014 202 S CA 0.767 58.864 58.200 -0.170 0.000 0.965 202 S CB -0.318 62.775 63.200 -0.179 0.000 0.785 202 S HN 0.402 nan 8.310 nan 0.000 0.495 203 Y N 0.774 120.943 120.300 -0.218 0.000 2.200 203 Y HA -0.014 4.536 4.550 -0.001 0.000 0.290 203 Y C 2.274 178.028 175.900 -0.243 0.000 1.137 203 Y CA 0.828 58.764 58.100 -0.274 0.000 1.163 203 Y CB -0.211 37.977 38.460 -0.454 0.000 0.988 203 Y HN 0.255 nan 8.280 nan 0.000 0.518 204 I N 0.005 120.485 120.570 -0.150 0.000 2.202 204 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 204 I C 2.588 178.686 176.117 -0.033 0.000 1.091 204 I CA 1.586 62.784 61.300 -0.170 0.000 1.368 204 I CB -0.514 37.364 38.000 -0.204 0.000 1.058 204 I HN 0.217 nan 8.210 nan 0.000 0.410 205 S N 1.047 116.730 115.700 -0.029 0.000 2.383 205 S HA -0.238 4.231 4.470 -0.001 0.000 0.227 205 S C 2.077 176.688 174.600 0.017 0.000 1.026 205 S CA 1.144 59.343 58.200 -0.003 0.000 0.981 205 S CB -0.509 62.691 63.200 -0.000 0.000 0.818 205 S HN 0.360 nan 8.310 nan 0.000 0.472 206 R N 0.159 120.682 120.500 0.038 0.000 2.092 206 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 206 R C 2.195 178.540 176.300 0.075 0.000 1.119 206 R CA 1.382 57.517 56.100 0.058 0.000 0.970 206 R CB -0.825 29.529 30.300 0.089 0.000 0.864 206 R HN 0.558 nan 8.270 nan 0.000 0.440 207 Y N 0.849 121.144 120.300 -0.009 0.000 2.200 207 Y HA -0.068 4.481 4.550 -0.001 0.000 0.290 207 Y C 1.843 177.753 175.900 0.017 0.000 1.137 207 Y CA 1.622 59.720 58.100 -0.003 0.000 1.163 207 Y CB -0.008 38.416 38.460 -0.060 0.000 0.988 207 Y HN -0.012 nan 8.280 nan 0.000 0.518 208 R N -0.829 119.647 120.500 -0.040 0.000 2.120 208 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 208 R C 2.048 178.264 176.300 -0.140 0.000 1.123 208 R CA 1.742 57.786 56.100 -0.093 0.000 0.975 208 R CB -0.529 29.778 30.300 0.011 0.000 0.866 208 R HN 0.320 nan 8.270 nan 0.000 0.446 209 T N -0.169 114.324 114.554 -0.100 0.000 2.732 209 T HA -0.112 4.238 4.350 -0.001 0.000 0.261 209 T C 2.039 176.672 174.700 -0.113 0.000 1.040 209 T CA 1.918 63.969 62.100 -0.081 0.000 1.145 209 T CB -0.189 68.656 68.868 -0.038 0.000 0.866 209 T HN 0.492 nan 8.240 nan 0.000 0.427 210 T N -0.711 113.761 114.554 -0.135 0.000 3.044 210 T HA 0.111 4.460 4.350 -0.001 0.000 0.255 210 T C 1.325 175.908 174.700 -0.196 0.000 1.073 210 T CA 0.822 62.849 62.100 -0.122 0.000 1.125 210 T CB -0.267 68.565 68.868 -0.059 0.000 0.908 210 T HN 0.206 nan 8.240 nan 0.000 0.480 211 S N 1.276 116.728 115.700 -0.413 0.000 3.445 211 S HA -0.118 4.352 4.470 -0.001 0.000 0.319 211 S C -0.698 173.777 174.600 -0.207 0.000 1.209 211 S CA 0.817 58.681 58.200 -0.560 0.000 0.934 211 S CB -1.718 61.308 63.200 -0.289 0.000 0.999 211 S HN 0.738 nan 8.310 nan 0.000 0.582 212 D N 2.096 122.452 120.400 -0.074 0.000 2.412 212 D HA 0.422 5.062 4.640 -0.001 0.000 0.224 212 D C -2.204 174.206 176.300 0.182 0.000 1.093 212 D CA -1.451 52.573 54.000 0.041 0.000 0.850 212 D CB 1.119 41.892 40.800 -0.047 0.000 1.046 212 D HN 0.154 nan 8.370 nan 0.000 0.507 213 P HA 0.156 nan 4.420 nan 0.000 0.272 213 P C 0.092 177.328 177.300 -0.107 0.000 1.223 213 P CA 0.060 63.221 63.100 0.101 0.000 0.784 213 P CB 1.216 32.944 31.700 0.047 0.000 0.923 214 H N 0.275 119.302 119.070 -0.072 0.000 2.338 214 H HA 0.287 4.842 4.556 -0.001 0.000 0.291 214 H C 1.502 176.760 175.328 -0.116 0.000 0.989 214 H CA 0.675 56.663 56.048 -0.099 0.000 1.281 214 H CB 0.086 29.754 29.762 -0.158 0.000 1.484 214 H HN 0.229 nan 8.280 nan 0.000 0.576 215 I N 0.452 121.007 120.570 -0.024 0.000 3.081 215 I HA 0.054 4.224 4.170 -0.001 0.000 0.274 215 I C 0.133 176.200 176.117 -0.083 0.000 1.178 215 I CA 0.087 61.343 61.300 -0.073 0.000 1.460 215 I CB 0.478 38.410 38.000 -0.114 0.000 1.137 215 I HN 0.068 nan 8.210 nan 0.000 0.443 216 I N 2.314 122.804 120.570 -0.134 0.000 2.741 216 I HA -0.079 4.091 4.170 -0.001 0.000 0.288 216 I C 1.484 177.577 176.117 -0.040 0.000 1.192 216 I CA 1.113 62.344 61.300 -0.115 0.000 1.426 216 I CB 0.137 38.011 38.000 -0.210 0.000 1.367 216 I HN 0.483 nan 8.210 nan 0.000 0.563 217 G N 5.084 113.880 108.800 -0.007 0.000 2.184 217 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.264 217 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.264 217 G C 0.649 175.569 174.900 0.032 0.000 0.975 217 G CA 0.669 45.783 45.100 0.022 0.000 0.642 217 G HN 0.643 nan 8.290 nan 0.000 0.536 218 I N -0.327 120.258 120.570 0.025 0.000 3.739 218 I HA 0.500 4.669 4.170 -0.001 0.000 0.272 218 I C 1.441 177.599 176.117 0.068 0.000 1.167 218 I CA 0.717 62.040 61.300 0.038 0.000 1.386 218 I CB 0.641 38.650 38.000 0.015 0.000 1.490 218 I HN 1.066 nan 8.210 nan 0.000 0.452 219 G N 2.139 110.951 108.800 0.020 0.000 2.690 219 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.686 219 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.686 219 G C -0.709 174.124 174.900 -0.111 0.000 1.277 219 G CA -0.635 44.435 45.100 -0.050 0.000 0.799 219 G HN 0.423 nan 8.290 nan 0.000 0.613 220 R N -0.081 120.207 120.500 -0.354 0.000 2.604 220 R HA 0.511 4.851 4.340 -0.001 0.000 0.261 220 R C -0.668 175.498 176.300 -0.225 0.000 1.080 220 R CA -1.082 54.908 56.100 -0.183 0.000 0.917 220 R CB 1.105 31.335 30.300 -0.115 0.000 1.252 220 R HN 0.638 nan 8.270 nan 0.000 0.456 221 I N 5.050 125.611 120.570 -0.015 0.000 2.371 221 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 221 I C 0.379 176.490 176.117 -0.010 0.000 1.028 221 I CA -0.331 60.989 61.300 0.033 0.000 1.345 221 I CB 1.225 39.284 38.000 0.098 0.000 1.407 221 I HN 0.399 nan 8.210 nan 0.000 0.501 222 V N 1.922 121.823 119.914 -0.022 0.000 3.156 222 V HA 0.633 4.752 4.120 -0.001 0.000 0.310 222 V C -0.298 175.755 176.094 -0.067 0.000 1.234 222 V CA -0.651 61.627 62.300 -0.037 0.000 1.065 222 V CB 1.938 33.738 31.823 -0.038 0.000 1.088 222 V HN 0.576 nan 8.190 nan 0.000 0.451 223 T N 1.387 115.885 114.554 -0.093 0.000 2.771 223 T HA 0.729 5.078 4.350 -0.001 0.000 0.281 223 T C 0.214 174.751 174.700 -0.272 0.000 0.982 223 T CA 0.291 62.282 62.100 -0.182 0.000 0.978 223 T CB 0.945 69.746 68.868 -0.111 0.000 0.930 223 T HN 1.298 nan 8.240 nan 0.000 0.447 224 G N 1.841 110.247 108.800 -0.656 0.000 2.462 224 G HA2 0.629 4.588 3.960 -0.001 0.000 0.319 224 G HA3 0.629 4.588 3.960 -0.001 0.000 0.319 224 G C -1.000 173.588 174.900 -0.521 0.000 1.171 224 G CA -0.632 44.063 45.100 -0.675 0.000 0.920 224 G HN 0.621 nan 8.290 nan 0.000 0.499 225 K N 0.641 121.065 120.400 0.041 0.000 2.471 225 K HA 0.341 4.661 4.320 -0.001 0.000 0.252 225 K C -0.021 176.884 176.600 0.508 0.000 0.938 225 K CA -0.662 55.754 56.287 0.215 0.000 0.796 225 K CB 1.594 34.187 32.500 0.156 0.000 1.161 225 K HN 0.549 nan 8.250 nan 0.000 0.425 226 R N 2.003 122.777 120.500 0.458 0.000 2.637 226 R HA 0.183 4.522 4.340 -0.001 0.000 0.269 226 R C 1.298 177.778 176.300 0.301 0.000 1.089 226 R CA -0.386 55.966 56.100 0.419 0.000 1.177 226 R CB 0.594 31.034 30.300 0.233 0.000 1.091 226 R HN 0.639 nan 8.270 nan 0.000 0.540 227 R N 1.138 121.727 120.500 0.147 0.000 2.105 227 R HA -0.173 4.167 4.340 -0.001 0.000 0.239 227 R C 0.957 177.212 176.300 -0.074 0.000 1.135 227 R CA 2.250 58.267 56.100 -0.138 0.000 0.967 227 R CB -0.172 29.606 30.300 -0.870 0.000 0.861 227 R HN 0.710 nan 8.270 nan 0.000 0.442 228 D N -1.687 118.689 120.400 -0.040 0.000 2.363 228 D HA 0.027 4.666 4.640 -0.001 0.000 0.226 228 D C 1.113 177.430 176.300 0.028 0.000 1.020 228 D CA 0.956 54.943 54.000 -0.021 0.000 0.892 228 D CB 0.209 40.993 40.800 -0.027 0.000 0.900 228 D HN 0.421 nan 8.370 nan 0.000 0.531 229 G N -0.141 108.703 108.800 0.073 0.000 2.213 229 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.236 229 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.236 229 G C 0.547 175.502 174.900 0.092 0.000 0.991 229 G CA 0.374 45.525 45.100 0.084 0.000 0.629 229 G HN 0.802 nan 8.290 nan 0.000 0.517 230 T N 0.433 115.046 114.554 0.098 0.000 2.898 230 T HA 0.563 4.913 4.350 -0.001 0.000 0.301 230 T C 0.523 175.323 174.700 0.167 0.000 1.049 230 T CA 0.904 63.069 62.100 0.109 0.000 1.095 230 T CB 1.653 70.576 68.868 0.092 0.000 0.976 230 T HN 1.349 nan 8.240 nan 0.000 0.539 231 T N -0.403 114.237 114.554 0.144 0.000 2.942 231 T HA 0.794 5.143 4.350 -0.001 0.000 0.289 231 T C -0.721 174.098 174.700 0.197 0.000 1.044 231 T CA -1.087 61.076 62.100 0.105 0.000 1.023 231 T CB 1.335 70.207 68.868 0.007 0.000 1.123 231 T HN 0.978 nan 8.240 nan 0.000 0.512 232 F N -1.917 118.037 119.950 0.007 0.000 2.678 232 F HA 0.749 5.275 4.527 -0.001 0.000 0.308 232 F C -3.248 172.553 175.800 0.002 0.000 1.118 232 F CA -2.578 55.415 58.000 -0.012 0.000 0.959 232 F CB 0.808 39.777 39.000 -0.052 0.000 1.305 232 F HN 0.436 nan 8.300 nan 0.000 0.443 233 P HA 0.404 nan 4.420 nan 0.000 0.280 233 P C -1.249 176.157 177.300 0.177 0.000 1.244 233 P CA -0.169 62.971 63.100 0.067 0.000 0.784 233 P CB 1.536 33.286 31.700 0.083 0.000 0.913 234 M N 0.679 120.339 119.600 0.100 0.000 2.484 234 M HA 0.439 4.918 4.480 -0.001 0.000 0.289 234 M C -0.777 175.617 176.300 0.157 0.000 1.206 234 M CA -0.882 54.530 55.300 0.188 0.000 0.892 234 M CB 2.685 35.429 32.600 0.241 0.000 1.712 234 M HN 0.256 nan 8.290 nan 0.000 0.462 235 H N 2.659 121.790 119.070 0.103 0.000 2.562 235 H HA 0.597 5.153 4.556 -0.001 0.000 0.314 235 H C -2.053 173.343 175.328 0.113 0.000 1.079 235 H CA -0.510 55.590 56.048 0.086 0.000 1.349 235 H CB 1.629 31.435 29.762 0.072 0.000 1.432 235 H HN 0.755 nan 8.280 nan 0.000 0.479 236 L N 4.943 125.961 121.223 -0.342 0.000 2.313 236 L HA 0.319 4.658 4.340 -0.001 0.000 0.283 236 L C -0.813 175.936 176.870 -0.203 0.000 1.013 236 L CA -0.291 54.468 54.840 -0.135 0.000 0.816 236 L CB 1.526 43.540 42.059 -0.075 0.000 1.236 236 L HN 0.604 nan 8.230 nan 0.000 0.419 237 S N 5.082 120.800 115.700 0.030 0.000 2.536 237 S HA 0.893 5.362 4.470 -0.001 0.000 0.298 237 S C -0.566 174.027 174.600 -0.013 0.000 1.083 237 S CA -0.743 57.489 58.200 0.054 0.000 0.995 237 S CB 1.542 64.876 63.200 0.223 0.000 1.058 237 S HN 0.524 nan 8.310 nan 0.000 0.488 238 I N 0.835 121.375 120.570 -0.050 0.000 2.722 238 I HA 0.715 4.885 4.170 -0.001 0.000 0.295 238 I C 0.188 176.269 176.117 -0.061 0.000 1.161 238 I CA -0.798 60.454 61.300 -0.079 0.000 1.032 238 I CB 2.595 40.546 38.000 -0.082 0.000 1.244 238 I HN 0.904 nan 8.210 nan 0.000 0.421 239 G N 2.673 111.443 108.800 -0.050 0.000 2.533 239 G HA2 0.590 4.550 3.960 -0.001 0.000 0.304 239 G HA3 0.590 4.550 3.960 -0.001 0.000 0.304 239 G C -1.789 173.165 174.900 0.089 0.000 1.263 239 G CA -0.400 44.698 45.100 -0.003 0.000 0.964 239 G HN 0.626 nan 8.290 nan 0.000 0.479 240 E N -0.408 119.841 120.200 0.081 0.000 2.204 240 E HA 0.641 4.991 4.350 -0.001 0.000 0.276 240 E C -0.274 176.280 176.600 -0.077 0.000 0.974 240 E CA -0.669 55.728 56.400 -0.005 0.000 0.815 240 E CB 1.388 31.176 29.700 0.145 0.000 1.119 240 E HN 0.554 nan 8.360 nan 0.000 0.393 241 M N 1.361 120.855 119.600 -0.175 0.000 2.755 241 M HA 0.405 4.885 4.480 -0.001 0.000 0.273 241 M C -1.610 174.648 176.300 -0.069 0.000 1.278 241 M CA -0.786 54.465 55.300 -0.082 0.000 0.819 241 M CB 1.901 34.472 32.600 -0.048 0.000 1.694 241 M HN 0.313 nan 8.290 nan 0.000 0.460 242 Q N 0.549 120.347 119.800 -0.003 0.000 2.337 242 Q HA 0.755 5.094 4.340 -0.001 0.000 0.270 242 Q C -1.828 174.220 176.000 0.080 0.000 1.043 242 Q CA -0.458 55.372 55.803 0.044 0.000 0.794 242 Q CB 2.150 30.892 28.738 0.006 0.000 1.281 242 Q HN 0.918 nan 8.270 nan 0.000 0.446 243 S N 2.035 117.843 115.700 0.181 0.000 2.614 243 S HA 0.597 5.066 4.470 -0.001 0.000 0.288 243 S C 0.072 174.758 174.600 0.143 0.000 1.137 243 S CA 0.423 58.672 58.200 0.081 0.000 0.992 243 S CB 1.155 64.280 63.200 -0.125 0.000 1.026 243 S HN 1.099 nan 8.310 nan 0.000 0.486 244 G N 2.869 111.709 108.800 0.067 0.000 2.283 244 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.280 244 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.280 244 G C 1.284 176.221 174.900 0.063 0.000 1.029 244 G CA 0.812 45.950 45.100 0.064 0.000 0.840 244 G HN 2.248 nan 8.290 nan 0.000 0.505 245 G N -1.932 106.898 108.800 0.050 0.000 2.162 245 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 245 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 245 G C 0.074 174.980 174.900 0.011 0.000 0.976 245 G CA 1.018 46.134 45.100 0.026 0.000 0.655 245 G HN 0.964 nan 8.290 nan 0.000 0.533 246 E N 0.641 120.859 120.200 0.031 0.000 2.207 246 E HA 0.500 4.849 4.350 -0.001 0.000 0.270 246 E C -2.545 173.954 176.600 -0.168 0.000 0.927 246 E CA -2.052 54.304 56.400 -0.074 0.000 0.799 246 E CB 2.413 32.056 29.700 -0.094 0.000 1.172 246 E HN 0.181 nan 8.360 nan 0.000 0.404 247 P HA 0.277 nan 4.420 nan 0.000 0.279 247 P C -1.095 175.749 177.300 -0.760 0.000 1.239 247 P CA -0.130 62.719 63.100 -0.418 0.000 0.789 247 P CB 0.499 31.984 31.700 -0.359 0.000 0.933 248 Y N 0.873 120.870 120.300 -0.505 0.000 2.576 248 Y HA 0.569 5.118 4.550 -0.001 0.000 0.346 248 Y C -0.129 175.311 175.900 -0.765 0.000 1.018 248 Y CA -0.594 57.248 58.100 -0.430 0.000 1.050 248 Y CB 1.783 40.132 38.460 -0.186 0.000 1.280 248 Y HN 0.183 nan 8.280 nan 0.000 0.474 249 F N 0.148 120.173 119.950 0.124 0.000 2.529 249 F HA 0.524 5.051 4.527 -0.001 0.000 0.320 249 F C -0.262 175.538 175.800 0.001 0.000 1.118 249 F CA -1.046 56.970 58.000 0.026 0.000 0.915 249 F CB 2.178 41.169 39.000 -0.014 0.000 1.161 249 F HN 0.330 nan 8.300 nan 0.000 0.445 250 T N -0.162 114.436 114.554 0.073 0.000 2.756 250 T HA 0.726 5.076 4.350 -0.001 0.000 0.290 250 T C -0.087 174.501 174.700 -0.186 0.000 0.985 250 T CA -0.782 61.267 62.100 -0.085 0.000 0.955 250 T CB 1.239 69.990 68.868 -0.195 0.000 0.930 250 T HN 0.878 nan 8.240 nan 0.000 0.451 251 G N 2.768 111.484 108.800 -0.140 0.000 2.478 251 G HA2 0.602 4.562 3.960 -0.001 0.000 0.317 251 G HA3 0.602 4.562 3.960 -0.001 0.000 0.317 251 G C -1.119 173.762 174.900 -0.032 0.000 1.259 251 G CA -0.665 44.373 45.100 -0.104 0.000 0.933 251 G HN 0.574 nan 8.290 nan 0.000 0.478 252 F N 1.587 121.582 119.950 0.074 0.000 2.420 252 F HA 0.540 5.067 4.527 -0.000 0.000 0.342 252 F C 0.236 176.100 175.800 0.107 0.000 1.113 252 F CA -1.380 56.668 58.000 0.081 0.000 1.059 252 F CB 2.253 41.301 39.000 0.081 0.000 1.128 252 F HN 0.149 nan 8.300 nan 0.000 0.475 253 V N 4.363 124.474 119.914 0.329 0.000 2.444 253 V HA 0.476 4.595 4.120 -0.001 0.000 0.294 253 V C -0.272 175.947 176.094 0.208 0.000 1.022 253 V CA -0.982 61.484 62.300 0.277 0.000 0.850 253 V CB 1.826 33.866 31.823 0.361 0.000 0.992 253 V HN 0.660 nan 8.190 nan 0.000 0.426 254 R N 2.876 123.502 120.500 0.209 0.000 2.310 254 R HA 0.341 4.681 4.340 -0.001 0.000 0.324 254 R C -0.701 175.688 176.300 0.147 0.000 0.955 254 R CA -0.636 55.550 56.100 0.143 0.000 0.830 254 R CB 0.957 31.341 30.300 0.140 0.000 1.154 254 R HN 0.787 nan 8.270 nan 0.000 0.458 255 D N 4.474 124.916 120.400 0.070 0.000 2.401 255 D HA -0.011 4.628 4.640 -0.001 0.000 0.254 255 D C 0.510 176.849 176.300 0.065 0.000 1.192 255 D CA 0.162 54.193 54.000 0.051 0.000 0.885 255 D CB 0.926 41.640 40.800 -0.143 0.000 1.147 255 D HN 0.590 nan 8.370 nan 0.000 0.478 256 L N 3.188 124.485 121.223 0.123 0.000 2.667 256 L HA 0.052 4.392 4.340 -0.001 0.000 0.232 256 L C 2.024 178.933 176.870 0.065 0.000 1.138 256 L CA -0.129 54.763 54.840 0.086 0.000 0.921 256 L CB 0.000 42.121 42.059 0.103 0.000 1.180 256 L HN 0.393 nan 8.230 nan 0.000 0.487 257 T N 0.906 115.496 114.554 0.060 0.000 2.653 257 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 257 T C 0.862 175.570 174.700 0.014 0.000 1.035 257 T CA 2.088 64.211 62.100 0.038 0.000 1.154 257 T CB -0.136 68.730 68.868 -0.004 0.000 0.862 257 T HN 0.678 nan 8.240 nan 0.000 0.441 258 E N 0.000 120.199 120.200 -0.002 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440