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 2v6h_1_A DATA FIRST_RESID 151 DATA SEQUENCE DDPIGLFVMR PQDGEVTVGG SITFSARVAG XXXXKPPVVK WFKGKWVDLS DATA SEQUENCE SKVGQHLQLH DSYDRASKVY LFELHITDAQ PAFTGSYRCE VSTKDKFDCS DATA SEQUENCE NFNLTVHE 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 151 D HA 0.000 nan 4.640 nan 0.000 0.175 151 D C 0.000 176.311 176.300 0.018 0.000 2.045 151 D CA 0.000 54.010 54.000 0.016 0.000 0.868 151 D CB 0.000 40.811 40.800 0.018 0.000 0.688 152 D N 0.833 121.246 120.400 0.021 0.000 2.339 152 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 152 D C -1.852 174.464 176.300 0.028 0.000 1.115 152 D CA -0.521 53.492 54.000 0.023 0.000 0.917 152 D CB -0.019 40.795 40.800 0.025 0.000 1.192 152 D HN 0.051 nan 8.370 nan 0.000 0.428 153 P HA 0.083 nan 4.420 nan 0.000 0.266 153 P C -0.176 177.148 177.300 0.041 0.000 1.193 153 P CA -0.009 63.109 63.100 0.030 0.000 0.770 153 P CB 0.459 32.176 31.700 0.028 0.000 0.836 154 I N 1.508 122.102 120.570 0.040 0.000 2.379 154 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 154 I C 1.405 177.554 176.117 0.052 0.000 1.063 154 I CA 0.301 61.631 61.300 0.050 0.000 1.351 154 I CB 0.465 38.490 38.000 0.042 0.000 1.410 154 I HN 0.439 nan 8.210 nan 0.000 0.505 155 G N 5.415 114.262 108.800 0.078 0.000 2.630 155 G HA2 0.373 4.332 3.960 -0.000 0.000 0.223 155 G HA3 0.373 4.332 3.960 -0.000 0.000 0.223 155 G C 0.675 175.602 174.900 0.045 0.000 1.434 155 G CA -0.533 44.614 45.100 0.079 0.000 1.057 155 G HN 0.559 nan 8.290 nan 0.000 0.570 156 L N -0.835 120.380 121.223 -0.014 0.000 2.418 156 L HA 0.270 4.610 4.340 -0.000 0.000 0.218 156 L C 0.185 176.949 176.870 -0.177 0.000 1.125 156 L CA 0.123 54.867 54.840 -0.159 0.000 0.835 156 L CB -0.082 41.777 42.059 -0.332 0.000 0.953 156 L HN 0.110 nan 8.230 nan 0.000 0.454 157 F N -0.670 119.301 119.950 0.034 0.000 2.375 157 F HA 0.133 4.660 4.527 -0.000 0.000 0.362 157 F C 1.195 177.029 175.800 0.056 0.000 1.129 157 F CA -0.292 57.737 58.000 0.049 0.000 1.154 157 F CB 0.778 39.798 39.000 0.033 0.000 1.205 157 F HN -0.315 nan 8.300 nan 0.000 0.513 158 V N 2.529 122.565 119.914 0.203 0.000 2.407 158 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 158 V C 0.559 176.753 176.094 0.165 0.000 1.055 158 V CA 1.323 63.715 62.300 0.154 0.000 1.049 158 V CB -0.477 31.419 31.823 0.123 0.000 0.662 158 V HN 0.677 nan 8.190 nan 0.000 0.455 159 M N -0.495 119.238 119.600 0.222 0.000 2.224 159 M HA 0.446 4.926 4.480 -0.000 0.000 0.281 159 M C -0.616 175.815 176.300 0.219 0.000 1.025 159 M CA -0.493 54.914 55.300 0.178 0.000 0.954 159 M CB 1.810 34.493 32.600 0.139 0.000 1.639 159 M HN -0.008 nan 8.290 nan 0.000 0.461 160 R N 4.749 125.295 120.500 0.076 0.000 2.531 160 R HA 0.575 4.914 4.340 -0.000 0.000 0.273 160 R C -2.317 173.931 176.300 -0.087 0.000 1.070 160 R CA -1.524 54.492 56.100 -0.140 0.000 1.112 160 R CB 0.302 30.455 30.300 -0.244 0.000 1.049 160 R HN 0.444 nan 8.270 nan 0.000 0.508 161 P HA -0.059 nan 4.420 nan 0.000 0.267 161 P C -0.958 176.249 177.300 -0.156 0.000 1.200 161 P CA 0.209 63.178 63.100 -0.219 0.000 0.772 161 P CB 0.729 32.063 31.700 -0.611 0.000 0.855 162 Q N 1.096 120.878 119.800 -0.029 0.000 2.297 162 Q HA 0.304 4.643 4.340 -0.000 0.000 0.269 162 Q C -0.283 175.886 176.000 0.282 0.000 1.051 162 Q CA -0.772 55.094 55.803 0.104 0.000 0.869 162 Q CB 0.979 29.775 28.738 0.097 0.000 1.346 162 Q HN 0.414 nan 8.270 nan 0.000 0.457 163 D N 0.529 121.091 120.400 0.271 0.000 2.443 163 D HA 0.365 5.005 4.640 -0.000 0.000 0.239 163 D C 0.040 176.570 176.300 0.382 0.000 1.136 163 D CA 0.577 54.778 54.000 0.336 0.000 0.879 163 D CB 0.776 41.700 40.800 0.206 0.000 1.195 163 D HN 0.593 nan 8.370 nan 0.000 0.443 164 G N 0.680 109.776 108.800 0.492 0.000 2.619 164 G HA2 0.578 4.537 3.960 -0.000 0.000 0.296 164 G HA3 0.578 4.537 3.960 -0.000 0.000 0.296 164 G C -1.062 173.981 174.900 0.238 0.000 1.334 164 G CA -0.671 44.613 45.100 0.306 0.000 0.934 164 G HN 0.331 nan 8.290 nan 0.000 0.476 165 E N -0.761 119.527 120.200 0.147 0.000 2.293 165 E HA 0.599 4.949 4.350 -0.000 0.000 0.270 165 E C -1.517 175.165 176.600 0.136 0.000 0.879 165 E CA -0.847 55.655 56.400 0.171 0.000 0.756 165 E CB 3.315 33.178 29.700 0.272 0.000 1.208 165 E HN 0.351 nan 8.360 nan 0.000 0.428 166 V N 1.669 121.672 119.914 0.147 0.000 3.012 166 V HA 0.398 4.517 4.120 -0.000 0.000 0.307 166 V C -1.002 175.175 176.094 0.138 0.000 1.166 166 V CA -0.346 62.022 62.300 0.113 0.000 0.974 166 V CB 2.606 34.474 31.823 0.074 0.000 1.040 166 V HN 0.749 nan 8.190 nan 0.000 0.428 167 T N 3.742 118.362 114.554 0.111 0.000 2.909 167 T HA 0.458 4.807 4.350 -0.000 0.000 0.289 167 T C -0.120 174.614 174.700 0.057 0.000 1.005 167 T CA -0.196 61.964 62.100 0.100 0.000 1.084 167 T CB 1.417 70.328 68.868 0.072 0.000 0.975 167 T HN 0.631 nan 8.240 nan 0.000 0.509 168 V N 2.754 122.689 119.914 0.035 0.000 2.720 168 V HA 0.265 4.384 4.120 -0.000 0.000 0.307 168 V C 1.698 177.799 176.094 0.012 0.000 1.071 168 V CA 1.681 63.979 62.300 -0.003 0.000 1.199 168 V CB 0.029 31.838 31.823 -0.023 0.000 0.900 168 V HN 1.266 nan 8.190 nan 0.000 0.494 169 G N 3.300 112.111 108.800 0.018 0.000 2.225 169 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.254 169 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.254 169 G C 0.581 175.513 174.900 0.053 0.000 0.988 169 G CA 0.155 45.279 45.100 0.041 0.000 0.625 169 G HN 1.400 nan 8.290 nan 0.000 0.527 170 G N -0.445 108.386 108.800 0.053 0.000 2.580 170 G HA2 0.593 4.552 3.960 -0.000 0.000 0.278 170 G HA3 0.593 4.552 3.960 -0.000 0.000 0.278 170 G C -0.060 174.879 174.900 0.065 0.000 1.212 170 G CA 0.742 45.872 45.100 0.049 0.000 0.939 170 G HN 0.890 nan 8.290 nan 0.000 0.513 171 S N -1.146 114.577 115.700 0.037 0.000 2.568 171 S HA 0.702 5.172 4.470 -0.000 0.000 0.293 171 S C -0.795 173.799 174.600 -0.011 0.000 1.089 171 S CA -0.406 57.814 58.200 0.033 0.000 0.945 171 S CB 1.640 64.847 63.200 0.012 0.000 1.077 171 S HN 0.659 nan 8.310 nan 0.000 0.485 172 I N 1.141 121.691 120.570 -0.035 0.000 2.841 172 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 172 I C -1.500 174.493 176.117 -0.206 0.000 1.304 172 I CA -0.159 61.047 61.300 -0.158 0.000 1.019 172 I CB 2.253 40.105 38.000 -0.248 0.000 1.282 172 I HN 0.553 nan 8.210 nan 0.000 0.432 173 T N 6.511 120.898 114.554 -0.279 0.000 2.797 173 T HA 0.569 4.918 4.350 -0.000 0.000 0.279 173 T C -0.861 173.524 174.700 -0.524 0.000 0.991 173 T CA -0.113 61.840 62.100 -0.245 0.000 0.979 173 T CB 0.731 69.598 68.868 -0.002 0.000 0.943 173 T HN 0.250 nan 8.240 nan 0.000 0.444 174 F N 1.975 121.776 119.950 -0.248 0.000 2.458 174 F HA 0.676 5.203 4.527 -0.000 0.000 0.330 174 F C 0.934 176.592 175.800 -0.236 0.000 1.082 174 F CA -0.543 57.273 58.000 -0.307 0.000 0.995 174 F CB 1.827 40.529 39.000 -0.496 0.000 1.170 174 F HN 0.616 nan 8.300 nan 0.000 0.478 175 S N 1.107 116.899 115.700 0.153 0.000 2.596 175 S HA 0.943 5.413 4.470 -0.000 0.000 0.270 175 S C -1.354 173.479 174.600 0.389 0.000 1.155 175 S CA -0.909 57.473 58.200 0.304 0.000 0.827 175 S CB 1.761 65.064 63.200 0.172 0.000 1.130 175 S HN 0.998 nan 8.310 nan 0.000 0.467 176 A N 0.906 124.022 122.820 0.494 0.000 2.475 176 A HA 0.895 5.215 4.320 -0.000 0.000 0.301 176 A C -0.795 177.063 177.584 0.456 0.000 1.059 176 A CA -0.940 51.377 52.037 0.467 0.000 0.710 176 A CB 1.470 20.782 19.000 0.521 0.000 1.288 176 A HN 0.808 nan 8.150 nan 0.000 0.408 177 R N 0.262 120.986 120.500 0.375 0.000 2.670 177 R HA 0.712 5.051 4.340 -0.000 0.000 0.289 177 R C -1.548 174.913 176.300 0.269 0.000 0.965 177 R CA -0.615 55.660 56.100 0.291 0.000 0.899 177 R CB 2.466 32.875 30.300 0.182 0.000 1.173 177 R HN 0.456 nan 8.270 nan 0.000 0.456 178 V N 1.766 121.848 119.914 0.279 0.000 2.686 178 V HA 0.515 4.634 4.120 -0.000 0.000 0.306 178 V C -0.250 175.992 176.094 0.248 0.000 1.065 178 V CA -1.082 61.343 62.300 0.207 0.000 0.894 178 V CB 1.897 33.847 31.823 0.211 0.000 1.004 178 V HN 0.961 nan 8.190 nan 0.000 0.424 179 A N 3.129 126.049 122.820 0.166 0.000 2.425 179 A HA 0.722 5.042 4.320 -0.000 0.000 0.249 179 A C 0.784 178.520 177.584 0.254 0.000 1.084 179 A CA 0.546 52.690 52.037 0.178 0.000 0.781 179 A CB 0.422 19.485 19.000 0.105 0.000 1.019 179 A HN 1.198 nan 8.150 nan 0.000 0.490 186 P HA 0.307 nan 4.420 nan 0.000 0.266 186 P C -2.412 174.639 177.300 -0.416 0.000 1.195 186 P CA -0.678 62.090 63.100 -0.554 0.000 0.768 186 P CB -0.048 31.464 31.700 -0.313 0.000 0.838 187 P HA 0.073 nan 4.420 nan 0.000 0.269 187 P C -0.861 176.355 177.300 -0.140 0.000 1.215 187 P CA 0.057 63.005 63.100 -0.254 0.000 0.780 187 P CB 0.433 32.015 31.700 -0.196 0.000 0.898 188 V N 2.584 122.381 119.914 -0.195 0.000 2.495 188 V HA 0.357 4.476 4.120 -0.000 0.000 0.298 188 V C 0.174 176.064 176.094 -0.341 0.000 1.031 188 V CA -0.724 61.478 62.300 -0.164 0.000 0.871 188 V CB 2.145 33.919 31.823 -0.081 0.000 0.988 188 V HN 0.313 nan 8.190 nan 0.000 0.432 189 V N 5.117 124.785 119.914 -0.410 0.000 2.732 189 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 189 V C -0.355 175.582 176.094 -0.262 0.000 1.053 189 V CA -0.498 61.476 62.300 -0.543 0.000 0.957 189 V CB 1.896 33.236 31.823 -0.805 0.000 1.018 189 V HN 0.912 nan 8.190 nan 0.000 0.452 190 K N 4.433 124.655 120.400 -0.296 0.000 2.422 190 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 190 K C -1.973 174.458 176.600 -0.282 0.000 0.933 190 K CA -0.389 55.781 56.287 -0.194 0.000 0.798 190 K CB 2.366 34.837 32.500 -0.049 0.000 1.238 190 K HN 0.645 nan 8.250 nan 0.000 0.428 191 W N 2.197 123.414 121.300 -0.139 0.000 2.632 191 W HA 0.493 5.153 4.660 -0.000 0.000 0.328 191 W C -0.521 175.871 176.519 -0.210 0.000 1.044 191 W CA -0.470 56.883 57.345 0.013 0.000 1.225 191 W CB 0.912 30.430 29.460 0.097 0.000 1.396 191 W HN 0.351 nan 8.180 nan 0.000 0.499 192 F N 1.550 121.665 119.950 0.274 0.000 2.577 192 F HA 0.454 4.981 4.527 -0.001 0.000 0.318 192 F C 0.015 175.795 175.800 -0.033 0.000 1.065 192 F CA -1.538 56.519 58.000 0.093 0.000 0.929 192 F CB 1.966 40.959 39.000 -0.012 0.000 1.237 192 F HN 0.056 nan 8.300 nan 0.000 0.468 193 K N 1.577 121.963 120.400 -0.024 0.000 2.235 193 K HA 0.625 4.944 4.320 -0.000 0.000 0.266 193 K C 0.329 176.781 176.600 -0.247 0.000 0.980 193 K CA 0.114 56.124 56.287 -0.462 0.000 0.849 193 K CB 1.143 33.273 32.500 -0.616 0.000 1.098 193 K HN 0.899 nan 8.250 nan 0.000 0.445 194 G N 3.119 111.725 108.800 -0.323 0.000 2.697 194 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.240 194 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.240 194 G C 0.290 175.020 174.900 -0.282 0.000 1.346 194 G CA 0.137 45.089 45.100 -0.247 0.000 0.887 194 G HN 0.733 nan 8.290 nan 0.000 0.569 195 K N -1.008 119.127 120.400 -0.442 0.000 2.103 195 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 195 K C 1.908 178.083 176.600 -0.709 0.000 1.052 195 K CA 2.093 57.888 56.287 -0.822 0.000 0.945 195 K CB 0.105 31.751 32.500 -1.423 0.000 0.722 195 K HN 0.590 nan 8.250 nan 0.000 0.443 196 W N 0.073 121.357 121.300 -0.027 0.000 2.725 196 W HA 0.199 4.859 4.660 -0.000 0.000 0.336 196 W C -0.333 176.333 176.519 0.245 0.000 1.012 196 W CA -0.641 56.752 57.345 0.080 0.000 1.566 196 W CB 0.852 30.323 29.460 0.018 0.000 1.068 196 W HN -0.332 nan 8.180 nan 0.000 0.546 197 V N 2.675 122.829 119.914 0.400 0.000 2.389 197 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 197 V C 0.006 176.202 176.094 0.171 0.000 1.049 197 V CA -0.142 62.302 62.300 0.240 0.000 0.932 197 V CB 0.354 32.236 31.823 0.098 0.000 1.011 197 V HN -0.089 nan 8.190 nan 0.000 0.475 198 D N 4.716 125.132 120.400 0.027 0.000 2.344 198 D HA 0.112 4.752 4.640 -0.000 0.000 0.253 198 D C 1.000 177.198 176.300 -0.170 0.000 1.255 198 D CA 0.046 53.845 54.000 -0.335 0.000 0.894 198 D CB 1.096 41.769 40.800 -0.211 0.000 1.067 198 D HN 0.469 nan 8.370 nan 0.000 0.492 199 L N 2.899 124.037 121.223 -0.142 0.000 2.456 199 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 199 L C 2.352 179.221 176.870 -0.001 0.000 1.148 199 L CA 0.630 55.462 54.840 -0.014 0.000 0.825 199 L CB -0.407 41.695 42.059 0.073 0.000 0.937 199 L HN 0.392 nan 8.230 nan 0.000 0.450 200 S N -0.885 114.805 115.700 -0.017 0.000 2.419 200 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 200 S C 2.005 176.612 174.600 0.011 0.000 1.016 200 S CA 1.093 59.303 58.200 0.016 0.000 0.974 200 S CB -0.448 62.760 63.200 0.013 0.000 0.786 200 S HN 0.545 nan 8.310 nan 0.000 0.492 201 S N 0.460 116.158 115.700 -0.003 0.000 2.603 201 S HA 0.255 4.724 4.470 -0.000 0.000 0.220 201 S C 1.187 175.797 174.600 0.015 0.000 0.967 201 S CA -0.281 57.924 58.200 0.008 0.000 0.920 201 S CB -0.087 63.118 63.200 0.008 0.000 0.773 201 S HN 0.344 nan 8.310 nan 0.000 0.529 202 K N 1.153 121.560 120.400 0.013 0.000 2.413 202 K HA 0.356 4.676 4.320 -0.000 0.000 0.204 202 K C -0.251 176.362 176.600 0.020 0.000 1.041 202 K CA -0.121 56.175 56.287 0.014 0.000 1.082 202 K CB 0.893 33.390 32.500 -0.006 0.000 0.871 202 K HN 0.259 nan 8.250 nan 0.000 0.535 203 V N 1.259 121.188 119.914 0.024 0.000 2.599 203 V HA 0.275 4.395 4.120 -0.000 0.000 0.300 203 V C 1.103 177.218 176.094 0.036 0.000 1.034 203 V CA 0.992 63.311 62.300 0.031 0.000 1.115 203 V CB 0.778 32.624 31.823 0.038 0.000 0.934 203 V HN 0.625 nan 8.190 nan 0.000 0.485 204 G N 3.378 112.199 108.800 0.036 0.000 2.552 204 G HA2 0.055 4.015 3.960 -0.000 0.000 0.137 204 G HA3 0.055 4.015 3.960 -0.000 0.000 0.137 204 G C 0.331 175.235 174.900 0.006 0.000 1.135 204 G CA 0.253 45.369 45.100 0.028 0.000 1.047 204 G HN 0.499 nan 8.290 nan 0.000 0.501 205 Q N -0.544 119.235 119.800 -0.034 0.000 2.297 205 Q HA 0.054 4.394 4.340 -0.000 0.000 0.204 205 Q C 1.507 177.385 176.000 -0.203 0.000 0.962 205 Q CA 1.821 57.538 55.803 -0.143 0.000 0.879 205 Q CB -0.075 28.531 28.738 -0.220 0.000 0.947 205 Q HN 0.771 nan 8.270 nan 0.000 0.462 206 H N -0.906 118.210 119.070 0.076 0.000 2.740 206 H HA 0.405 4.961 4.556 -0.001 0.000 0.265 206 H C -0.542 174.791 175.328 0.008 0.000 0.978 206 H CA -0.127 55.982 56.048 0.102 0.000 1.198 206 H CB 1.264 31.135 29.762 0.183 0.000 1.467 206 H HN 0.079 nan 8.280 nan 0.000 0.511 207 L N 1.140 122.414 121.223 0.085 0.000 2.493 207 L HA 0.381 4.720 4.340 -0.000 0.000 0.265 207 L C -1.794 175.099 176.870 0.038 0.000 0.954 207 L CA -0.711 54.145 54.840 0.027 0.000 0.844 207 L CB 1.814 43.851 42.059 -0.036 0.000 1.302 207 L HN -0.031 nan 8.230 nan 0.000 0.405 208 Q N 4.627 124.459 119.800 0.053 0.000 2.416 208 Q HA 0.612 4.952 4.340 -0.000 0.000 0.281 208 Q C -1.624 174.414 176.000 0.063 0.000 1.067 208 Q CA -0.633 55.221 55.803 0.085 0.000 0.809 208 Q CB 3.257 32.075 28.738 0.134 0.000 1.418 208 Q HN 0.606 nan 8.270 nan 0.000 0.411 209 L N 1.129 122.407 121.223 0.091 0.000 2.346 209 L HA 0.578 4.917 4.340 -0.000 0.000 0.274 209 L C -0.797 176.201 176.870 0.213 0.000 1.007 209 L CA -0.787 54.102 54.840 0.082 0.000 0.818 209 L CB 1.814 43.939 42.059 0.111 0.000 1.284 209 L HN 0.630 nan 8.230 nan 0.000 0.424 210 H N 1.076 120.200 119.070 0.091 0.000 2.947 210 H HA 0.437 4.993 4.556 -0.000 0.000 0.354 210 H C -1.791 173.625 175.328 0.145 0.000 1.085 210 H CA -0.539 55.589 56.048 0.132 0.000 1.253 210 H CB 1.663 31.526 29.762 0.169 0.000 1.757 210 H HN 0.468 nan 8.280 nan 0.000 0.523 211 D N 2.469 122.672 120.400 -0.328 0.000 2.362 211 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 211 D C -0.526 175.563 176.300 -0.351 0.000 1.050 211 D CA -0.330 53.544 54.000 -0.210 0.000 0.839 211 D CB 2.067 42.867 40.800 -0.000 0.000 1.283 211 D HN 0.604 nan 8.370 nan 0.000 0.477 212 S N 0.445 116.025 115.700 -0.200 0.000 2.705 212 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 212 S C -1.607 172.980 174.600 -0.022 0.000 1.174 212 S CA -0.905 57.254 58.200 -0.068 0.000 0.823 212 S CB 1.946 65.170 63.200 0.040 0.000 1.162 212 S HN 0.410 nan 8.310 nan 0.000 0.487 213 Y N 0.808 120.997 120.300 -0.185 0.000 2.433 213 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 213 Y C -1.756 174.002 175.900 -0.236 0.000 1.026 213 Y CA -0.794 57.096 58.100 -0.350 0.000 1.037 213 Y CB 1.855 40.031 38.460 -0.474 0.000 1.245 213 Y HN 0.938 nan 8.280 nan 0.000 0.443 214 D N 4.709 124.656 120.400 -0.755 0.000 2.359 214 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 214 D C 1.043 176.797 176.300 -0.910 0.000 1.118 214 D CA -0.251 53.384 54.000 -0.609 0.000 0.844 214 D CB 1.010 41.602 40.800 -0.347 0.000 1.059 214 D HN 0.700 nan 8.370 nan 0.000 0.493 215 R N 3.395 123.523 120.500 -0.621 0.000 2.096 215 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 215 R C 1.720 177.856 176.300 -0.274 0.000 1.127 215 R CA 1.558 57.398 56.100 -0.434 0.000 0.968 215 R CB -0.079 30.146 30.300 -0.126 0.000 0.861 215 R HN 0.530 nan 8.270 nan 0.000 0.440 216 A N 0.208 122.901 122.820 -0.212 0.000 1.902 216 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 216 A C 2.094 179.602 177.584 -0.128 0.000 1.181 216 A CA 1.986 53.944 52.037 -0.131 0.000 0.623 216 A CB -0.482 18.456 19.000 -0.102 0.000 0.818 216 A HN 0.580 nan 8.150 nan 0.000 0.443 217 S N -2.243 113.349 115.700 -0.179 0.000 2.517 217 S HA 0.167 4.636 4.470 -0.000 0.000 0.214 217 S C 0.730 175.245 174.600 -0.141 0.000 0.991 217 S CA 0.624 58.745 58.200 -0.133 0.000 0.906 217 S CB -0.108 63.020 63.200 -0.120 0.000 0.789 217 S HN 0.503 nan 8.310 nan 0.000 0.513 218 K N 0.157 120.403 120.400 -0.256 0.000 3.160 218 K HA -0.104 4.216 4.320 -0.000 0.000 0.280 218 K C -0.954 175.589 176.600 -0.095 0.000 1.154 218 K CA 0.524 56.713 56.287 -0.164 0.000 0.822 218 K CB -2.200 30.324 32.500 0.041 0.000 1.239 218 K HN 0.379 nan 8.250 nan 0.000 0.489 219 V N 1.195 120.953 119.914 -0.261 0.000 2.472 219 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 219 V C 0.060 176.064 176.094 -0.150 0.000 1.037 219 V CA -0.592 61.656 62.300 -0.086 0.000 0.908 219 V CB 0.800 32.589 31.823 -0.057 0.000 0.985 219 V HN 0.059 nan 8.190 nan 0.000 0.454 220 Y N 4.283 124.642 120.300 0.099 0.000 2.313 220 Y HA 0.567 5.117 4.550 -0.000 0.000 0.332 220 Y C -0.022 175.739 175.900 -0.231 0.000 1.071 220 Y CA -0.408 57.668 58.100 -0.040 0.000 1.169 220 Y CB 1.542 39.961 38.460 -0.069 0.000 1.192 220 Y HN 0.499 nan 8.280 nan 0.000 0.487 221 L N 4.812 125.891 121.223 -0.239 0.000 2.322 221 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 221 L C -1.795 174.841 176.870 -0.390 0.000 1.014 221 L CA -0.734 54.005 54.840 -0.169 0.000 0.815 221 L CB 0.305 42.347 42.059 -0.029 0.000 1.247 221 L HN 0.372 nan 8.230 nan 0.000 0.421 222 F N 3.126 123.227 119.950 0.252 0.000 2.449 222 F HA 0.561 5.088 4.527 -0.001 0.000 0.342 222 F C 0.091 176.139 175.800 0.414 0.000 1.127 222 F CA -0.529 57.673 58.000 0.336 0.000 0.975 222 F CB 1.569 40.774 39.000 0.341 0.000 1.146 222 F HN 0.434 nan 8.300 nan 0.000 0.444 223 E N 3.028 123.450 120.200 0.370 0.000 2.238 223 E HA 0.580 4.929 4.350 -0.000 0.000 0.267 223 E C -1.575 174.804 176.600 -0.368 0.000 0.887 223 E CA -1.204 55.190 56.400 -0.010 0.000 0.769 223 E CB 3.035 32.622 29.700 -0.187 0.000 1.187 223 E HN 0.427 nan 8.360 nan 0.000 0.416 224 L N 2.822 123.595 121.223 -0.750 0.000 2.319 224 L HA 0.365 4.704 4.340 -0.000 0.000 0.281 224 L C -1.568 174.976 176.870 -0.544 0.000 1.005 224 L CA -0.297 54.037 54.840 -0.843 0.000 0.828 224 L CB 0.724 41.973 42.059 -1.350 0.000 1.227 224 L HN 0.545 nan 8.230 nan 0.000 0.415 225 H N 5.506 124.483 119.070 -0.155 0.000 2.504 225 H HA 0.565 5.121 4.556 -0.000 0.000 0.322 225 H C -0.627 174.666 175.328 -0.058 0.000 1.055 225 H CA -0.477 55.516 56.048 -0.093 0.000 1.231 225 H CB 1.358 31.084 29.762 -0.060 0.000 1.417 225 H HN 0.532 nan 8.280 nan 0.000 0.472 226 I N 3.451 124.070 120.570 0.082 0.000 2.377 226 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 226 I C 0.030 176.231 176.117 0.140 0.000 0.987 226 I CA -0.531 60.825 61.300 0.094 0.000 1.185 226 I CB 1.505 39.569 38.000 0.106 0.000 1.341 226 I HN 0.627 nan 8.210 nan 0.000 0.455 227 T N 0.067 114.742 114.554 0.202 0.000 2.907 227 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 227 T C -0.295 174.604 174.700 0.333 0.000 1.043 227 T CA -0.735 61.475 62.100 0.184 0.000 1.003 227 T CB 1.770 70.692 68.868 0.089 0.000 1.084 227 T HN 0.665 nan 8.240 nan 0.000 0.483 228 D N 0.623 121.159 120.400 0.227 0.000 2.803 228 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 228 D C 0.435 176.918 176.300 0.305 0.000 1.182 228 D CA 0.809 54.955 54.000 0.243 0.000 0.726 228 D CB -1.192 39.741 40.800 0.221 0.000 0.987 228 D HN 1.128 nan 8.370 nan 0.000 0.412 229 A N 2.224 125.164 122.820 0.201 0.000 2.540 229 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 229 A C 0.637 178.064 177.584 -0.261 0.000 1.061 229 A CA 0.192 52.300 52.037 0.118 0.000 0.758 229 A CB 0.423 19.510 19.000 0.146 0.000 0.991 229 A HN 0.353 nan 8.150 nan 0.000 0.502 230 Q N 1.962 121.181 119.800 -0.969 0.000 2.301 230 Q HA 0.318 4.658 4.340 -0.000 0.000 0.267 230 Q C -2.103 173.492 176.000 -0.674 0.000 1.035 230 Q CA -2.033 53.242 55.803 -0.879 0.000 0.856 230 Q CB 0.971 29.051 28.738 -1.097 0.000 1.337 230 Q HN 0.392 nan 8.270 nan 0.000 0.450 231 P HA -0.165 nan 4.420 nan 0.000 0.216 231 P C 0.796 178.017 177.300 -0.132 0.000 1.150 231 P CA 1.937 64.928 63.100 -0.181 0.000 0.843 231 P CB 0.192 31.819 31.700 -0.121 0.000 0.787 232 A N -1.692 121.024 122.820 -0.175 0.000 2.172 232 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 232 A C 1.468 179.171 177.584 0.198 0.000 1.154 232 A CA 0.939 52.973 52.037 -0.006 0.000 0.701 232 A CB -1.473 17.535 19.000 0.015 0.000 0.789 232 A HN 0.071 nan 8.150 nan 0.000 0.465 233 F N 0.698 120.656 119.950 0.013 0.000 2.558 233 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 233 F C 1.309 177.201 175.800 0.153 0.000 1.119 233 F CA -0.147 57.908 58.000 0.091 0.000 1.451 233 F CB -1.694 37.356 39.000 0.085 0.000 1.091 233 F HN -0.082 nan 8.300 nan 0.000 0.563 234 T N 1.174 115.872 114.554 0.240 0.000 2.891 234 T HA 0.402 4.751 4.350 -0.000 0.000 0.296 234 T C 0.724 175.514 174.700 0.150 0.000 1.025 234 T CA 1.132 63.326 62.100 0.157 0.000 1.149 234 T CB 0.158 69.052 68.868 0.044 0.000 1.007 234 T HN 0.597 nan 8.240 nan 0.000 0.528 235 G N 1.650 110.550 108.800 0.166 0.000 2.350 235 G HA2 0.324 4.283 3.960 -0.000 0.000 0.276 235 G HA3 0.324 4.283 3.960 -0.000 0.000 0.276 235 G C -0.818 174.094 174.900 0.019 0.000 1.313 235 G CA -0.340 44.781 45.100 0.035 0.000 0.903 235 G HN 0.774 nan 8.290 nan 0.000 0.490 236 S N -0.481 115.119 115.700 -0.167 0.000 2.438 236 S HA 0.780 5.250 4.470 -0.000 0.000 0.293 236 S C -0.852 173.481 174.600 -0.445 0.000 1.141 236 S CA -0.438 57.632 58.200 -0.216 0.000 1.080 236 S CB 0.130 63.216 63.200 -0.189 0.000 0.978 236 S HN 0.508 nan 8.310 nan 0.000 0.479 237 Y N 2.501 122.449 120.300 -0.587 0.000 2.598 237 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 237 Y C 0.443 175.973 175.900 -0.616 0.000 1.038 237 Y CA -1.137 56.526 58.100 -0.728 0.000 1.100 237 Y CB 1.824 39.423 38.460 -1.435 0.000 1.281 237 Y HN 0.656 nan 8.280 nan 0.000 0.488 238 R N 0.608 121.088 120.500 -0.032 0.000 2.626 238 R HA 0.620 4.960 4.340 -0.000 0.000 0.274 238 R C -2.159 174.368 176.300 0.378 0.000 1.031 238 R CA -0.530 55.655 56.100 0.142 0.000 0.898 238 R CB 1.667 31.962 30.300 -0.008 0.000 1.222 238 R HN 0.850 nan 8.270 nan 0.000 0.455 239 C N 3.551 123.009 119.300 0.262 0.000 2.298 239 C HA 0.535 4.995 4.460 -0.000 0.000 0.323 239 C C -0.694 174.308 174.990 0.019 0.000 1.284 239 C CA -0.233 58.739 59.018 -0.077 0.000 1.577 239 C CB 0.522 28.046 27.740 -0.359 0.000 2.249 239 C HN 0.831 nan 8.230 nan 0.000 0.497 240 E N 3.941 124.109 120.200 -0.053 0.000 2.187 240 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 240 E C -0.798 175.712 176.600 -0.149 0.000 0.896 240 E CA -0.560 55.843 56.400 0.006 0.000 0.766 240 E CB 2.049 31.792 29.700 0.073 0.000 1.142 240 E HN 0.668 nan 8.360 nan 0.000 0.408 241 V N -0.375 119.445 119.914 -0.157 0.000 2.735 241 V HA 0.809 4.928 4.120 -0.000 0.000 0.310 241 V C -0.395 175.622 176.094 -0.127 0.000 1.061 241 V CA -0.730 61.373 62.300 -0.327 0.000 0.913 241 V CB 1.689 33.139 31.823 -0.622 0.000 1.005 241 V HN 0.713 nan 8.190 nan 0.000 0.428 242 S N 2.170 117.790 115.700 -0.134 0.000 2.542 242 S HA 0.925 5.394 4.470 -0.000 0.000 0.293 242 S C -0.188 174.279 174.600 -0.221 0.000 1.089 242 S CA -0.006 58.122 58.200 -0.120 0.000 0.961 242 S CB 1.943 65.147 63.200 0.007 0.000 1.062 242 S HN 1.716 nan 8.310 nan 0.000 0.483 243 T N -1.191 113.198 114.554 -0.275 0.000 2.883 243 T HA 0.494 4.843 4.350 -0.000 0.000 0.284 243 T C 0.850 175.398 174.700 -0.253 0.000 1.041 243 T CA -0.967 60.994 62.100 -0.231 0.000 1.007 243 T CB 1.335 70.090 68.868 -0.190 0.000 1.220 243 T HN 0.658 nan 8.240 nan 0.000 0.552 244 K N -0.149 120.139 120.400 -0.185 0.000 2.218 244 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 244 K C 0.601 177.083 176.600 -0.197 0.000 1.046 244 K CA 1.915 58.102 56.287 -0.167 0.000 0.933 244 K CB -0.112 32.320 32.500 -0.113 0.000 0.728 244 K HN 0.578 nan 8.250 nan 0.000 0.454 245 D N -0.837 119.443 120.400 -0.200 0.000 2.479 245 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 245 D C -0.146 176.024 176.300 -0.216 0.000 1.110 245 D CA 0.271 54.165 54.000 -0.177 0.000 0.841 245 D CB 0.914 41.647 40.800 -0.112 0.000 1.040 245 D HN 0.068 nan 8.370 nan 0.000 0.505 246 K N -0.138 120.090 120.400 -0.286 0.000 2.509 246 K HA 0.520 4.840 4.320 -0.000 0.000 0.266 246 K C -1.397 174.972 176.600 -0.386 0.000 0.987 246 K CA -0.672 55.463 56.287 -0.252 0.000 0.868 246 K CB 2.398 34.819 32.500 -0.133 0.000 1.421 246 K HN -0.267 nan 8.250 nan 0.000 0.444 247 F N 0.378 120.287 119.950 -0.067 0.000 2.563 247 F HA 0.467 4.993 4.527 -0.001 0.000 0.316 247 F C -0.256 175.506 175.800 -0.064 0.000 1.076 247 F CA -0.555 57.400 58.000 -0.075 0.000 0.921 247 F CB 2.060 41.029 39.000 -0.053 0.000 1.209 247 F HN 0.397 nan 8.300 nan 0.000 0.462 248 D N 0.270 120.763 120.400 0.156 0.000 2.599 248 D HA 0.682 5.322 4.640 -0.000 0.000 0.252 248 D C -1.501 174.932 176.300 0.220 0.000 1.232 248 D CA -0.083 54.004 54.000 0.146 0.000 0.819 248 D CB 2.264 43.107 40.800 0.071 0.000 1.401 248 D HN 0.731 nan 8.370 nan 0.000 0.429 249 C N -0.484 119.010 119.300 0.325 0.000 3.332 249 C HA 0.953 5.413 4.460 -0.000 0.000 0.329 249 C C -1.269 173.777 174.990 0.093 0.000 1.434 249 C CA -0.633 58.549 59.018 0.273 0.000 1.314 249 C CB 1.302 29.076 27.740 0.056 0.000 1.664 249 C HN 0.438 nan 8.230 nan 0.000 0.457 250 S N 1.316 116.964 115.700 -0.086 0.000 2.592 250 S HA 0.508 4.977 4.470 -0.000 0.000 0.275 250 S C -1.487 173.100 174.600 -0.020 0.000 1.169 250 S CA -0.338 57.708 58.200 -0.255 0.000 0.958 250 S CB 0.694 63.371 63.200 -0.872 0.000 1.095 250 S HN 0.812 nan 8.310 nan 0.000 0.471 251 N N 2.975 121.678 118.700 0.005 0.000 2.509 251 N HA 0.713 5.452 4.740 -0.000 0.000 0.287 251 N C -0.818 174.810 175.510 0.196 0.000 1.121 251 N CA 0.057 53.140 53.050 0.054 0.000 0.977 251 N CB 1.181 39.648 38.487 -0.032 0.000 1.167 251 N HN 0.572 nan 8.380 nan 0.000 0.476 252 F N -1.108 118.821 119.950 -0.036 0.000 2.741 252 F HA 0.506 5.032 4.527 -0.001 0.000 0.313 252 F C -1.351 174.437 175.800 -0.020 0.000 1.153 252 F CA -1.180 56.794 58.000 -0.043 0.000 0.931 252 F CB 1.142 40.087 39.000 -0.090 0.000 1.335 252 F HN 0.166 nan 8.300 nan 0.000 0.460 253 N N 0.904 119.658 118.700 0.090 0.000 2.265 253 N HA 0.644 5.384 4.740 -0.000 0.000 0.300 253 N C -2.173 173.405 175.510 0.113 0.000 1.148 253 N CA -0.538 52.528 53.050 0.026 0.000 0.772 253 N CB 2.933 41.459 38.487 0.064 0.000 1.434 253 N HN 0.766 nan 8.380 nan 0.000 0.481 254 L N 0.799 122.087 121.223 0.108 0.000 2.341 254 L HA 0.551 4.890 4.340 -0.000 0.000 0.278 254 L C -0.684 176.270 176.870 0.141 0.000 1.005 254 L CA -0.026 54.932 54.840 0.198 0.000 0.818 254 L CB 1.687 43.827 42.059 0.134 0.000 1.259 254 L HN 0.446 nan 8.230 nan 0.000 0.418 255 T N 4.417 119.021 114.554 0.084 0.000 2.792 255 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 255 T C -0.720 173.869 174.700 -0.185 0.000 0.990 255 T CA -0.395 61.653 62.100 -0.087 0.000 0.960 255 T CB 1.439 70.194 68.868 -0.189 0.000 0.939 255 T HN 0.361 nan 8.240 nan 0.000 0.439 256 V N 5.222 125.031 119.914 -0.175 0.000 2.370 256 V HA 0.337 4.456 4.120 -0.000 0.000 0.279 256 V C -0.038 175.916 176.094 -0.232 0.000 1.029 256 V CA -0.822 61.397 62.300 -0.135 0.000 0.870 256 V CB 0.639 32.435 31.823 -0.046 0.000 0.984 256 V HN 0.820 nan 8.190 nan 0.000 0.451 257 H N 4.216 123.302 119.070 0.027 0.000 2.463 257 H HA 0.631 5.187 4.556 -0.000 0.000 0.332 257 H C 0.045 175.374 175.328 0.003 0.000 1.127 257 H CA -0.235 55.822 56.048 0.016 0.000 1.238 257 H CB 1.541 31.315 29.762 0.019 0.000 1.478 257 H HN 0.819 nan 8.280 nan 0.000 0.499 258 E N 0.000 120.274 120.200 0.123 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 56.436 56.400 0.060 0.000 0.976 258 E CB 0.000 29.731 29.700 0.051 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440