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 1f39_1_B DATA FIRST_RESID 136 DATA SEQUENCE ASASAFWLEV EGNSMTAPTG SKPSFPDGML ILVDPEQAVE PGDFCIARLG DATA SEQUENCE GDEFTFKKLI RDSGQVFLQP LNPQYPMIPC NESCSVVGKV IASQWPEETF DATA SEQUENCE G 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 136 A HA 0.000 nan 4.320 nan 0.000 0.244 136 A C 0.000 177.556 177.584 -0.047 0.000 1.274 136 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 136 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 137 S N 1.474 117.143 115.700 -0.051 0.000 2.624 137 S HA 0.604 5.074 4.470 0.000 0.000 0.263 137 S C 1.362 175.953 174.600 -0.016 0.000 1.287 137 S CA 0.189 58.373 58.200 -0.027 0.000 0.990 137 S CB 1.383 64.569 63.200 -0.023 0.000 0.950 137 S HN 2.143 nan 8.310 nan 0.000 0.561 138 A N 0.867 123.688 122.820 0.002 0.000 2.172 138 A HA 0.060 4.380 4.320 0.000 0.000 0.216 138 A C 2.200 179.803 177.584 0.032 0.000 1.154 138 A CA 1.213 53.261 52.037 0.017 0.000 0.701 138 A CB -1.228 17.783 19.000 0.018 0.000 0.789 138 A HN 1.203 nan 8.150 nan 0.000 0.465 139 S N -0.433 115.285 115.700 0.031 0.000 2.501 139 S HA 0.466 4.936 4.470 0.000 0.000 0.220 139 S C 1.046 175.717 174.600 0.118 0.000 0.997 139 S CA 0.322 58.565 58.200 0.071 0.000 0.919 139 S CB -0.562 62.675 63.200 0.062 0.000 0.778 139 S HN 0.837 nan 8.310 nan 0.000 0.523 140 A N 1.930 124.753 122.820 0.005 0.000 2.531 140 A HA 0.503 4.823 4.320 0.000 0.000 0.236 140 A C -0.089 177.470 177.584 -0.042 0.000 1.062 140 A CA -0.227 51.730 52.037 -0.133 0.000 0.760 140 A CB -0.497 18.366 19.000 -0.228 0.000 0.995 140 A HN 0.850 nan 8.150 nan 0.000 0.501 141 F N -1.690 118.128 119.950 -0.219 0.000 2.613 141 F HA 0.710 5.237 4.527 0.000 0.000 0.310 141 F C -1.133 174.508 175.800 -0.266 0.000 1.085 141 F CA -1.785 56.114 58.000 -0.169 0.000 0.945 141 F CB 0.744 39.694 39.000 -0.083 0.000 1.298 141 F HN 0.549 nan 8.300 nan 0.000 0.455 142 W N 2.831 124.182 121.300 0.085 0.000 2.313 142 W HA 0.674 5.334 4.660 0.000 0.000 0.328 142 W C -0.952 175.591 176.519 0.039 0.000 1.197 142 W CA -0.446 56.884 57.345 -0.026 0.000 1.235 142 W CB 1.411 30.855 29.460 -0.025 0.000 1.158 142 W HN 0.535 nan 8.180 nan 0.000 0.578 143 L N 1.681 123.009 121.223 0.174 0.000 2.434 143 L HA 0.364 4.704 4.340 0.000 0.000 0.260 143 L C -0.736 176.138 176.870 0.007 0.000 0.983 143 L CA -1.250 53.632 54.840 0.070 0.000 0.820 143 L CB 2.135 44.178 42.059 -0.027 0.000 1.361 143 L HN 0.464 nan 8.230 nan 0.000 0.410 144 E N 1.898 122.094 120.200 -0.007 0.000 2.197 144 E HA 0.494 4.844 4.350 0.000 0.000 0.281 144 E C -1.221 175.349 176.600 -0.050 0.000 0.995 144 E CA -0.742 55.641 56.400 -0.028 0.000 0.808 144 E CB 1.477 31.175 29.700 -0.002 0.000 1.093 144 E HN 0.489 nan 8.360 nan 0.000 0.394 145 V N 4.699 124.572 119.914 -0.068 0.000 2.521 145 V HA 0.074 4.194 4.120 0.000 0.000 0.286 145 V C 0.030 176.147 176.094 0.038 0.000 1.034 145 V CA 0.353 62.648 62.300 -0.009 0.000 1.045 145 V CB 0.830 32.670 31.823 0.029 0.000 0.974 145 V HN 0.712 nan 8.190 nan 0.000 0.480 146 E N 3.199 123.441 120.200 0.069 0.000 2.210 146 E HA 0.640 4.991 4.350 0.000 0.000 0.266 146 E C 0.300 176.945 176.600 0.075 0.000 0.883 146 E CA -0.001 56.440 56.400 0.069 0.000 0.761 146 E CB 2.085 31.824 29.700 0.065 0.000 1.156 146 E HN 1.029 nan 8.360 nan 0.000 0.412 147 G N 2.436 111.277 108.800 0.068 0.000 2.710 147 G HA2 -0.240 3.720 3.960 0.000 0.000 0.668 147 G HA3 -0.240 3.720 3.960 0.000 0.000 0.668 147 G C -0.276 174.626 174.900 0.005 0.000 1.320 147 G CA -0.474 44.659 45.100 0.055 0.000 0.860 147 G HN 0.714 nan 8.290 nan 0.000 0.538 148 N N -0.045 118.622 118.700 -0.056 0.000 2.203 148 N HA 0.199 4.940 4.740 0.000 0.000 0.207 148 N C 2.174 177.413 175.510 -0.451 0.000 1.130 148 N CA 0.539 53.517 53.050 -0.119 0.000 0.861 148 N CB 0.570 39.081 38.487 0.039 0.000 1.005 148 N HN 0.744 nan 8.380 nan 0.000 0.507 149 S N 0.467 115.713 115.700 -0.757 0.000 2.442 149 S HA -0.045 4.425 4.470 0.000 0.000 0.236 149 S C 1.380 175.726 174.600 -0.423 0.000 1.007 149 S CA 0.799 58.388 58.200 -1.019 0.000 0.965 149 S CB 0.010 62.774 63.200 -0.727 0.000 0.773 149 S HN 0.177 nan 8.310 nan 0.000 0.504 150 M N 1.935 121.388 119.600 -0.246 0.000 2.576 150 M HA 0.301 4.781 4.480 0.000 0.000 0.322 150 M C -0.453 175.831 176.300 -0.026 0.000 1.184 150 M CA 0.210 55.425 55.300 -0.142 0.000 0.967 150 M CB 0.058 32.500 32.600 -0.263 0.000 1.372 150 M HN 0.082 nan 8.290 nan 0.000 0.509 151 T N 1.598 116.118 114.554 -0.056 0.000 2.727 151 T HA 0.585 4.935 4.350 0.000 0.000 0.298 151 T C 0.436 175.124 174.700 -0.019 0.000 0.942 151 T CA -0.247 61.841 62.100 -0.021 0.000 0.997 151 T CB 1.103 69.973 68.868 0.003 0.000 0.917 151 T HN 0.362 nan 8.240 nan 0.000 0.487 152 A N 5.686 128.487 122.820 -0.031 0.000 2.332 152 A HA 0.629 4.949 4.320 0.000 0.000 0.258 152 A C -2.195 175.390 177.584 0.001 0.000 1.087 152 A CA -1.514 50.515 52.037 -0.014 0.000 0.802 152 A CB -0.258 18.723 19.000 -0.032 0.000 1.042 152 A HN 0.490 nan 8.150 nan 0.000 0.489 153 P HA 0.156 nan 4.420 nan 0.000 0.268 153 P C -0.180 177.125 177.300 0.009 0.000 1.205 153 P CA 0.228 63.338 63.100 0.017 0.000 0.771 153 P CB 0.227 31.938 31.700 0.020 0.000 0.858 154 T N 2.675 117.236 114.554 0.012 0.000 2.819 154 T HA 0.226 4.576 4.350 0.000 0.000 0.282 154 T C 1.452 176.156 174.700 0.006 0.000 1.013 154 T CA 1.671 63.776 62.100 0.009 0.000 1.159 154 T CB -0.535 68.340 68.868 0.011 0.000 1.007 154 T HN 0.843 nan 8.240 nan 0.000 0.514 155 G N 2.672 111.473 108.800 0.002 0.000 2.234 155 G HA2 -0.246 3.715 3.960 0.000 0.000 0.235 155 G HA3 -0.246 3.715 3.960 0.000 0.000 0.235 155 G C 0.433 175.332 174.900 -0.001 0.000 0.997 155 G CA 0.129 45.230 45.100 0.002 0.000 0.623 155 G HN 0.916 nan 8.290 nan 0.000 0.514 156 S N 0.057 115.755 115.700 -0.004 0.000 2.610 156 S HA 0.646 5.116 4.470 0.000 0.000 0.273 156 S C -0.069 174.519 174.600 -0.021 0.000 1.274 156 S CA 0.163 58.360 58.200 -0.005 0.000 1.023 156 S CB 1.293 64.494 63.200 0.001 0.000 0.962 156 S HN 0.520 nan 8.310 nan 0.000 0.523 157 K N 3.216 123.610 120.400 -0.011 0.000 2.507 157 K HA 0.558 4.878 4.320 0.000 0.000 0.252 157 K C -2.279 174.329 176.600 0.013 0.000 0.943 157 K CA -1.443 54.830 56.287 -0.024 0.000 0.808 157 K CB 1.145 33.643 32.500 -0.004 0.000 1.142 157 K HN 0.527 nan 8.250 nan 0.000 0.426 158 P HA 0.434 nan 4.420 nan 0.000 0.310 158 P C -1.170 175.892 177.300 -0.397 0.000 1.309 158 P CA -0.728 62.221 63.100 -0.252 0.000 0.769 158 P CB 1.567 33.051 31.700 -0.359 0.000 1.327 159 S N -1.325 113.937 115.700 -0.729 0.000 2.543 159 S HA 0.600 5.071 4.470 0.000 0.000 0.273 159 S C -1.893 172.194 174.600 -0.854 0.000 1.152 159 S CA -0.627 57.222 58.200 -0.585 0.000 0.910 159 S CB 0.164 63.223 63.200 -0.234 0.000 1.105 159 S HN 0.258 nan 8.310 nan 0.000 0.465 160 F N 4.737 124.639 119.950 -0.079 0.000 2.564 160 F HA 0.387 4.914 4.527 0.000 0.000 0.361 160 F C -2.091 173.689 175.800 -0.035 0.000 1.161 160 F CA -1.613 56.350 58.000 -0.061 0.000 1.198 160 F CB 1.381 40.419 39.000 0.063 0.000 1.424 160 F HN 0.290 nan 8.300 nan 0.000 0.517 161 P HA -0.007 nan 4.420 nan 0.000 0.272 161 P C -0.303 177.048 177.300 0.086 0.000 1.230 161 P CA -0.211 62.955 63.100 0.109 0.000 0.788 161 P CB 1.051 32.876 31.700 0.207 0.000 0.949 162 D N -0.053 120.414 120.400 0.111 0.000 2.525 162 D HA 0.194 4.834 4.640 0.000 0.000 0.235 162 D C 1.455 177.833 176.300 0.131 0.000 1.137 162 D CA 2.062 56.122 54.000 0.099 0.000 0.868 162 D CB -0.366 40.496 40.800 0.102 0.000 1.180 162 D HN 0.702 nan 8.370 nan 0.000 0.465 163 G N 2.751 111.590 108.800 0.065 0.000 2.254 163 G HA2 -0.252 3.708 3.960 0.000 0.000 0.225 163 G HA3 -0.252 3.708 3.960 0.000 0.000 0.225 163 G C 0.544 175.373 174.900 -0.119 0.000 1.003 163 G CA 0.137 45.302 45.100 0.109 0.000 0.622 163 G HN 0.537 nan 8.290 nan 0.000 0.507 164 M N 0.555 119.882 119.600 -0.455 0.000 2.228 164 M HA 0.548 5.029 4.480 0.000 0.000 0.326 164 M C 0.013 176.149 176.300 -0.273 0.000 1.122 164 M CA -0.173 54.717 55.300 -0.683 0.000 1.161 164 M CB 0.766 32.919 32.600 -0.745 0.000 1.437 164 M HN 0.080 nan 8.290 nan 0.000 0.465 165 L N 2.586 123.692 121.223 -0.195 0.000 2.325 165 L HA 0.631 4.971 4.340 0.000 0.000 0.278 165 L C -0.394 176.531 176.870 0.092 0.000 1.023 165 L CA -0.353 54.488 54.840 0.002 0.000 0.811 165 L CB 1.536 43.609 42.059 0.023 0.000 1.249 165 L HN 0.514 nan 8.230 nan 0.000 0.431 166 I N 0.475 121.056 120.570 0.017 0.000 2.608 166 I HA 0.553 4.723 4.170 0.000 0.000 0.295 166 I C -1.109 174.743 176.117 -0.441 0.000 1.049 166 I CA -1.117 60.027 61.300 -0.260 0.000 1.063 166 I CB 2.146 39.721 38.000 -0.708 0.000 1.248 166 I HN 0.309 nan 8.210 nan 0.000 0.424 167 L N 6.495 127.218 121.223 -0.834 0.000 2.257 167 L HA 0.548 4.888 4.340 0.000 0.000 0.290 167 L C -0.657 175.732 176.870 -0.801 0.000 1.044 167 L CA -0.214 53.892 54.840 -1.222 0.000 0.810 167 L CB 1.387 42.504 42.059 -1.570 0.000 1.193 167 L HN 0.516 nan 8.230 nan 0.000 0.425 168 V N 4.504 123.893 119.914 -0.876 0.000 2.370 168 V HA 0.380 4.500 4.120 0.000 0.000 0.283 168 V C -0.511 175.134 176.094 -0.749 0.000 1.023 168 V CA -0.662 61.156 62.300 -0.803 0.000 0.857 168 V CB 1.430 32.651 31.823 -1.003 0.000 0.985 168 V HN 0.658 nan 8.190 nan 0.000 0.443 169 D N 6.563 126.704 120.400 -0.431 0.000 2.460 169 D HA 0.389 5.030 4.640 0.000 0.000 0.232 169 D C -1.878 174.329 176.300 -0.155 0.000 1.079 169 D CA -2.080 51.757 54.000 -0.272 0.000 0.864 169 D CB 2.480 43.161 40.800 -0.198 0.000 1.048 169 D HN 0.181 nan 8.370 nan 0.000 0.523 170 P HA -0.070 nan 4.420 nan 0.000 0.219 170 P C 0.350 177.648 177.300 -0.003 0.000 1.146 170 P CA 0.930 64.034 63.100 0.007 0.000 0.808 170 P CB 0.345 32.106 31.700 0.102 0.000 0.779 171 E N -1.063 119.126 120.200 -0.017 0.000 2.445 171 E HA 0.041 4.391 4.350 0.000 0.000 0.189 171 E C 0.344 176.929 176.600 -0.025 0.000 1.069 171 E CA 0.099 56.490 56.400 -0.015 0.000 0.871 171 E CB -0.059 29.635 29.700 -0.010 0.000 0.991 171 E HN 0.450 nan 8.360 nan 0.000 0.481 172 Q N 0.638 120.416 119.800 -0.038 0.000 2.331 172 Q HA 0.482 4.822 4.340 0.000 0.000 0.267 172 Q C -0.783 175.199 176.000 -0.030 0.000 1.006 172 Q CA -0.642 55.138 55.803 -0.037 0.000 0.818 172 Q CB 2.151 30.857 28.738 -0.053 0.000 1.276 172 Q HN 0.109 nan 8.270 nan 0.000 0.450 173 A N 2.218 125.025 122.820 -0.022 0.000 2.483 173 A HA 0.258 4.579 4.320 0.000 0.000 0.238 173 A C -0.094 177.478 177.584 -0.020 0.000 1.070 173 A CA -0.192 51.834 52.037 -0.018 0.000 0.770 173 A CB 0.420 19.411 19.000 -0.015 0.000 1.008 173 A HN 0.514 nan 8.150 nan 0.000 0.497 174 V N 4.142 124.045 119.914 -0.017 0.000 2.311 174 V HA 0.244 4.364 4.120 0.000 0.000 0.275 174 V C -0.060 176.020 176.094 -0.024 0.000 1.022 174 V CA -0.508 61.780 62.300 -0.019 0.000 0.830 174 V CB 0.699 32.515 31.823 -0.012 0.000 1.012 174 V HN 0.916 nan 8.190 nan 0.000 0.452 175 E N 5.448 125.631 120.200 -0.029 0.000 2.280 175 E HA 0.416 4.767 4.350 0.000 0.000 0.264 175 E C -2.518 174.054 176.600 -0.045 0.000 1.064 175 E CA -2.514 53.868 56.400 -0.031 0.000 0.900 175 E CB 0.959 30.643 29.700 -0.027 0.000 1.123 175 E HN 0.324 nan 8.360 nan 0.000 0.418 176 P HA 0.026 nan 4.420 nan 0.000 0.262 176 P C 0.624 177.877 177.300 -0.079 0.000 1.182 176 P CA 1.211 64.282 63.100 -0.048 0.000 0.761 176 P CB 0.355 32.039 31.700 -0.027 0.000 0.795 177 G N 1.825 110.549 108.800 -0.126 0.000 2.213 177 G HA2 -0.176 3.785 3.960 0.000 0.000 0.236 177 G HA3 -0.176 3.785 3.960 0.000 0.000 0.236 177 G C 0.028 174.737 174.900 -0.319 0.000 0.991 177 G CA -0.306 44.679 45.100 -0.191 0.000 0.629 177 G HN 0.493 nan 8.290 nan 0.000 0.517 178 D N 0.099 120.355 120.400 -0.239 0.000 2.329 178 D HA 0.600 5.241 4.640 0.000 0.000 0.246 178 D C 0.392 176.497 176.300 -0.326 0.000 1.111 178 D CA -0.080 53.782 54.000 -0.230 0.000 0.941 178 D CB 0.557 41.312 40.800 -0.077 0.000 1.169 178 D HN 0.111 nan 8.370 nan 0.000 0.441 179 F N 0.242 120.206 119.950 0.024 0.000 2.377 179 F HA 0.422 4.949 4.527 0.000 0.000 0.328 179 F C 0.917 176.745 175.800 0.047 0.000 1.094 179 F CA -0.372 57.651 58.000 0.039 0.000 1.093 179 F CB 0.987 40.022 39.000 0.058 0.000 1.214 179 F HN 0.382 nan 8.300 nan 0.000 0.518 180 C N 1.468 120.942 119.300 0.290 0.000 3.284 180 C HA 0.722 5.182 4.460 0.000 0.000 0.348 180 C C -1.607 173.524 174.990 0.235 0.000 1.448 180 C CA -1.143 57.977 59.018 0.171 0.000 1.223 180 C CB 1.080 28.869 27.740 0.083 0.000 1.588 180 C HN 0.603 nan 8.230 nan 0.000 0.451 181 I N 2.021 122.673 120.570 0.136 0.000 2.474 181 I HA 0.707 4.878 4.170 0.000 0.000 0.294 181 I C 0.492 176.710 176.117 0.168 0.000 1.005 181 I CA -0.124 61.286 61.300 0.184 0.000 1.113 181 I CB 1.230 39.322 38.000 0.154 0.000 1.289 181 I HN 1.199 nan 8.210 nan 0.000 0.436 182 A N 6.707 129.624 122.820 0.162 0.000 2.401 182 A HA 0.759 5.079 4.320 0.000 0.000 0.310 182 A C -0.431 177.113 177.584 -0.065 0.000 1.075 182 A CA -0.785 51.285 52.037 0.055 0.000 0.746 182 A CB 1.771 20.788 19.000 0.027 0.000 1.277 182 A HN 0.715 nan 8.150 nan 0.000 0.425 183 R N 2.332 122.705 120.500 -0.212 0.000 2.255 183 R HA 0.627 4.968 4.340 0.000 0.000 0.326 183 R C -1.043 175.075 176.300 -0.303 0.000 0.986 183 R CA -0.389 55.393 56.100 -0.530 0.000 0.847 183 R CB 0.458 30.447 30.300 -0.519 0.000 1.111 183 R HN 0.754 nan 8.270 nan 0.000 0.452 184 L N 2.206 123.257 121.223 -0.286 0.000 2.440 184 L HA 0.405 4.746 4.340 0.000 0.000 0.262 184 L C 1.814 178.603 176.870 -0.135 0.000 1.072 184 L CA -0.602 54.147 54.840 -0.152 0.000 0.798 184 L CB 0.938 42.944 42.059 -0.089 0.000 1.307 184 L HN 0.873 nan 8.230 nan 0.000 0.475 185 G N -0.382 108.368 108.800 -0.082 0.000 2.498 185 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 185 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 185 G C 0.969 175.838 174.900 -0.051 0.000 1.119 185 G CA 0.646 45.709 45.100 -0.062 0.000 0.766 185 G HN 0.804 nan 8.290 nan 0.000 0.552 186 G N -0.445 108.326 108.800 -0.049 0.000 3.591 186 G HA2 0.355 4.315 3.960 0.000 0.000 0.282 186 G HA3 0.355 4.315 3.960 0.000 0.000 0.282 186 G C 0.312 175.198 174.900 -0.024 0.000 1.238 186 G CA 0.306 45.392 45.100 -0.024 0.000 0.993 186 G HN 0.146 nan 8.290 nan 0.000 0.542 187 D N 0.344 120.705 120.400 -0.066 0.000 3.059 187 D HA -0.153 4.488 4.640 0.000 0.000 0.222 187 D C 0.913 177.200 176.300 -0.022 0.000 1.185 187 D CA 1.605 55.568 54.000 -0.061 0.000 0.904 187 D CB -0.502 40.312 40.800 0.022 0.000 1.122 187 D HN 0.786 nan 8.370 nan 0.000 0.410 188 E N -0.714 119.451 120.200 -0.058 0.000 2.232 188 E HA 0.598 4.949 4.350 0.000 0.000 0.265 188 E C -0.109 176.447 176.600 -0.074 0.000 1.001 188 E CA -0.669 55.790 56.400 0.098 0.000 0.870 188 E CB 1.069 30.826 29.700 0.094 0.000 1.175 188 E HN 0.027 nan 8.360 nan 0.000 0.407 189 F N -0.331 119.649 119.950 0.050 0.000 2.575 189 F HA 0.525 5.052 4.527 0.000 0.000 0.330 189 F C 0.378 176.225 175.800 0.078 0.000 1.056 189 F CA -0.861 57.176 58.000 0.063 0.000 0.964 189 F CB 2.590 41.631 39.000 0.069 0.000 1.258 189 F HN 0.385 nan 8.300 nan 0.000 0.484 190 T N 1.618 116.330 114.554 0.264 0.000 2.933 190 T HA 0.385 4.735 4.350 0.000 0.000 0.305 190 T C -1.835 173.024 174.700 0.266 0.000 1.092 190 T CA -0.503 61.724 62.100 0.212 0.000 1.008 190 T CB 0.772 69.717 68.868 0.128 0.000 1.102 190 T HN 0.505 nan 8.240 nan 0.000 0.469 191 F N 5.802 125.787 119.950 0.059 0.000 2.361 191 F HA 0.710 5.237 4.527 0.000 0.000 0.364 191 F C -0.230 175.592 175.800 0.036 0.000 1.117 191 F CA -0.628 57.383 58.000 0.019 0.000 1.071 191 F CB 0.289 39.265 39.000 -0.040 0.000 1.188 191 F HN 0.307 nan 8.300 nan 0.000 0.464 192 K N 4.378 124.768 120.400 -0.017 0.000 2.466 192 K HA 0.291 4.611 4.320 0.000 0.000 0.277 192 K C -1.659 174.946 176.600 0.007 0.000 1.039 192 K CA -1.144 55.072 56.287 -0.119 0.000 0.904 192 K CB 2.017 34.512 32.500 -0.008 0.000 1.506 192 K HN 0.578 nan 8.250 nan 0.000 0.441 193 K N 1.561 121.957 120.400 -0.006 0.000 2.183 193 K HA 0.289 4.609 4.320 0.000 0.000 0.274 193 K C -0.556 175.998 176.600 -0.078 0.000 1.009 193 K CA -0.657 55.557 56.287 -0.121 0.000 0.888 193 K CB 0.740 33.091 32.500 -0.248 0.000 1.078 193 K HN 0.329 nan 8.250 nan 0.000 0.459 194 L N 7.748 128.915 121.223 -0.094 0.000 2.290 194 L HA 0.405 4.745 4.340 0.000 0.000 0.284 194 L C -0.498 176.348 176.870 -0.041 0.000 1.078 194 L CA -0.178 54.639 54.840 -0.038 0.000 0.815 194 L CB 0.050 42.088 42.059 -0.035 0.000 1.162 194 L HN 0.782 nan 8.230 nan 0.000 0.435 195 I N 2.978 123.560 120.570 0.021 0.000 3.074 195 I HA 0.622 4.792 4.170 0.000 0.000 0.310 195 I C -0.899 175.277 176.117 0.100 0.000 1.153 195 I CA -1.136 60.184 61.300 0.033 0.000 0.993 195 I CB 2.429 40.442 38.000 0.022 0.000 1.237 195 I HN 0.419 nan 8.210 nan 0.000 0.443 196 R N 1.851 122.400 120.500 0.082 0.000 2.637 196 R HA 0.635 4.976 4.340 0.000 0.000 0.291 196 R C -1.729 174.647 176.300 0.126 0.000 0.963 196 R CA -0.667 55.502 56.100 0.114 0.000 0.901 196 R CB 1.653 31.984 30.300 0.053 0.000 1.160 196 R HN 0.849 nan 8.270 nan 0.000 0.457 197 D N -0.959 119.563 120.400 0.203 0.000 2.937 197 D HA 0.164 4.804 4.640 0.000 0.000 0.215 197 D C -0.755 175.651 176.300 0.178 0.000 1.274 197 D CA -0.091 53.990 54.000 0.136 0.000 0.869 197 D CB 1.127 41.935 40.800 0.014 0.000 1.675 197 D HN 0.449 nan 8.370 nan 0.000 0.538 198 S N 2.232 117.987 115.700 0.092 0.000 3.521 198 S HA -0.081 4.389 4.470 0.000 0.000 0.362 198 S C 1.235 175.883 174.600 0.081 0.000 1.044 198 S CA 1.451 59.699 58.200 0.080 0.000 1.091 198 S CB -1.563 61.692 63.200 0.092 0.000 0.908 198 S HN 1.492 nan 8.310 nan 0.000 0.473 199 G N -0.280 108.560 108.800 0.067 0.000 2.160 199 G HA2 -0.315 3.646 3.960 0.000 0.000 0.251 199 G HA3 -0.315 3.646 3.960 0.000 0.000 0.251 199 G C -0.322 174.598 174.900 0.033 0.000 1.008 199 G CA 0.843 45.967 45.100 0.040 0.000 0.724 199 G HN 0.844 nan 8.290 nan 0.000 0.514 200 Q N -0.901 118.942 119.800 0.073 0.000 2.413 200 Q HA 0.664 5.004 4.340 0.000 0.000 0.276 200 Q C -0.438 175.540 176.000 -0.037 0.000 1.099 200 Q CA -0.897 54.894 55.803 -0.021 0.000 0.814 200 Q CB 2.475 31.200 28.738 -0.022 0.000 1.379 200 Q HN 0.242 nan 8.270 nan 0.000 0.436 201 V N 3.307 123.088 119.914 -0.221 0.000 2.481 201 V HA 0.530 4.650 4.120 0.000 0.000 0.286 201 V C -0.799 175.059 176.094 -0.394 0.000 1.042 201 V CA -0.240 61.967 62.300 -0.155 0.000 0.928 201 V CB 0.751 32.504 31.823 -0.117 0.000 0.986 201 V HN 0.604 nan 8.190 nan 0.000 0.462 202 F N 3.418 123.357 119.950 -0.017 0.000 2.588 202 F HA 0.645 5.172 4.527 0.000 0.000 0.314 202 F C -0.258 175.532 175.800 -0.017 0.000 1.069 202 F CA -0.798 57.194 58.000 -0.014 0.000 0.931 202 F CB 1.945 40.938 39.000 -0.012 0.000 1.260 202 F HN 0.176 nan 8.300 nan 0.000 0.465 203 L N 2.556 123.888 121.223 0.182 0.000 2.276 203 L HA 0.444 4.784 4.340 0.000 0.000 0.286 203 L C -0.540 176.393 176.870 0.105 0.000 1.024 203 L CA -0.452 54.448 54.840 0.099 0.000 0.826 203 L CB 1.432 43.530 42.059 0.066 0.000 1.211 203 L HN 0.569 nan 8.230 nan 0.000 0.422 204 Q N 6.403 126.241 119.800 0.064 0.000 2.290 204 Q HA 0.454 4.795 4.340 0.000 0.000 0.259 204 Q C -2.477 173.534 176.000 0.019 0.000 0.941 204 Q CA -1.771 54.057 55.803 0.042 0.000 0.912 204 Q CB 2.216 30.965 28.738 0.018 0.000 1.244 204 Q HN 0.259 nan 8.270 nan 0.000 0.441 205 P HA 0.093 nan 4.420 nan 0.000 0.281 205 P C 0.121 177.429 177.300 0.012 0.000 1.249 205 P CA -0.203 62.892 63.100 -0.009 0.000 0.810 205 P CB 1.213 32.927 31.700 0.024 0.000 1.008 206 L N 0.039 121.260 121.223 -0.003 0.000 2.418 206 L HA 0.065 4.405 4.340 0.000 0.000 0.218 206 L C 1.295 178.179 176.870 0.023 0.000 1.125 206 L CA 0.651 55.514 54.840 0.038 0.000 0.835 206 L CB -0.524 41.573 42.059 0.063 0.000 0.953 206 L HN 0.439 nan 8.230 nan 0.000 0.454 207 N N 0.770 119.472 118.700 0.004 0.000 2.420 207 N HA 0.132 4.873 4.740 0.000 0.000 0.249 207 N C -1.945 173.649 175.510 0.139 0.000 1.033 207 N CA -1.917 51.169 53.050 0.059 0.000 0.944 207 N CB 1.703 40.200 38.487 0.017 0.000 1.113 207 N HN -0.185 nan 8.380 nan 0.000 0.502 208 P HA -0.095 nan 4.420 nan 0.000 0.223 208 P C 0.584 177.948 177.300 0.105 0.000 1.144 208 P CA 1.205 64.358 63.100 0.088 0.000 0.783 208 P CB 0.347 32.080 31.700 0.054 0.000 0.771 209 Q N -2.516 117.380 119.800 0.161 0.000 2.432 209 Q HA -0.037 4.303 4.340 0.000 0.000 0.205 209 Q C -0.057 175.944 176.000 0.001 0.000 0.945 209 Q CA 0.492 56.342 55.803 0.079 0.000 0.924 209 Q CB -0.060 28.714 28.738 0.060 0.000 1.016 209 Q HN 0.350 nan 8.270 nan 0.000 0.503 210 Y N 1.435 121.745 120.300 0.016 0.000 2.334 210 Y HA 0.266 4.816 4.550 0.000 0.000 0.328 210 Y C -1.883 174.028 175.900 0.017 0.000 1.130 210 Y CA -3.109 55.003 58.100 0.020 0.000 1.163 210 Y CB 0.496 38.970 38.460 0.024 0.000 1.207 210 Y HN -0.010 nan 8.280 nan 0.000 0.471 211 P HA 0.178 nan 4.420 nan 0.000 0.282 211 P C -0.691 176.672 177.300 0.105 0.000 1.249 211 P CA -0.556 62.594 63.100 0.084 0.000 0.806 211 P CB 1.316 33.047 31.700 0.051 0.000 0.984 212 M N 3.883 123.532 119.600 0.082 0.000 2.255 212 M HA 0.414 4.894 4.480 0.000 0.000 0.336 212 M C -0.810 175.588 176.300 0.163 0.000 1.135 212 M CA -0.253 55.111 55.300 0.107 0.000 1.145 212 M CB 0.669 33.298 32.600 0.048 0.000 1.473 212 M HN 0.361 nan 8.290 nan 0.000 0.462 213 I N 4.468 125.162 120.570 0.206 0.000 2.608 213 I HA 0.628 4.798 4.170 0.000 0.000 0.295 213 I C -2.611 173.621 176.117 0.191 0.000 1.049 213 I CA -2.578 58.831 61.300 0.181 0.000 1.063 213 I CB 2.725 40.781 38.000 0.093 0.000 1.248 213 I HN 0.584 nan 8.210 nan 0.000 0.424 214 P HA 0.097 nan 4.420 nan 0.000 0.276 214 P C -0.858 176.277 177.300 -0.274 0.000 1.235 214 P CA -0.347 62.508 63.100 -0.409 0.000 0.772 214 P CB 0.538 32.043 31.700 -0.325 0.000 0.871 215 C N 5.904 125.004 119.300 -0.333 0.000 2.298 215 C HA 0.275 4.735 4.460 0.000 0.000 0.451 215 C C 0.621 175.495 174.990 -0.193 0.000 1.028 215 C CA -0.299 58.609 59.018 -0.182 0.000 1.324 215 C CB -2.573 25.091 27.740 -0.126 0.000 1.534 215 C HN 0.478 nan 8.230 nan 0.000 0.528 216 N N 1.179 119.779 118.700 -0.167 0.000 2.694 216 N HA 0.180 4.920 4.740 0.000 0.000 0.303 216 N C -0.352 175.102 175.510 -0.093 0.000 1.364 216 N CA -0.285 52.683 53.050 -0.137 0.000 0.862 216 N CB 0.246 38.658 38.487 -0.126 0.000 1.107 216 N HN 0.724 nan 8.380 nan 0.000 0.512 217 E N 0.268 120.424 120.200 -0.074 0.000 2.070 217 E HA 0.179 4.530 4.350 0.000 0.000 0.282 217 E C -0.582 175.986 176.600 -0.053 0.000 1.104 217 E CA 0.072 56.438 56.400 -0.057 0.000 0.876 217 E CB -0.199 29.474 29.700 -0.046 0.000 1.055 217 E HN 0.661 nan 8.360 nan 0.000 0.401 218 S N 1.584 117.250 115.700 -0.056 0.000 2.997 218 S HA -0.135 4.335 4.470 0.000 0.000 0.191 218 S C -0.420 174.138 174.600 -0.070 0.000 1.226 218 S CA -0.211 57.955 58.200 -0.056 0.000 0.989 218 S CB -1.811 61.360 63.200 -0.048 0.000 1.119 218 S HN 0.441 nan 8.310 nan 0.000 0.687 219 C N 1.972 121.228 119.300 -0.072 0.000 2.364 219 C HA 0.849 5.309 4.460 0.000 0.000 0.324 219 C C -0.023 174.924 174.990 -0.072 0.000 1.234 219 C CA 0.425 59.395 59.018 -0.080 0.000 1.417 219 C CB 0.998 28.692 27.740 -0.077 0.000 2.101 219 C HN 0.667 nan 8.230 nan 0.000 0.466 220 S N 3.228 118.882 115.700 -0.076 0.000 2.542 220 S HA 0.711 5.181 4.470 0.000 0.000 0.293 220 S C -0.842 173.738 174.600 -0.032 0.000 1.089 220 S CA -0.383 57.786 58.200 -0.051 0.000 0.961 220 S CB 1.764 64.936 63.200 -0.047 0.000 1.062 220 S HN 0.717 nan 8.310 nan 0.000 0.483 221 V N 4.552 124.460 119.914 -0.010 0.000 2.488 221 V HA 0.153 4.274 4.120 0.000 0.000 0.277 221 V C 1.053 177.172 176.094 0.041 0.000 1.046 221 V CA 0.090 62.399 62.300 0.015 0.000 0.986 221 V CB 1.321 33.148 31.823 0.007 0.000 0.989 221 V HN 0.847 nan 8.190 nan 0.000 0.475 222 V N 3.997 123.962 119.914 0.085 0.000 2.599 222 V HA 0.414 4.534 4.120 0.000 0.000 0.245 222 V C 1.016 177.165 176.094 0.092 0.000 1.046 222 V CA 1.509 63.896 62.300 0.144 0.000 1.065 222 V CB -0.011 31.988 31.823 0.295 0.000 0.703 222 V HN 1.055 nan 8.190 nan 0.000 0.464 223 G N -0.576 108.245 108.800 0.035 0.000 2.355 223 G HA2 0.321 4.281 3.960 0.000 0.000 0.296 223 G HA3 0.321 4.281 3.960 0.000 0.000 0.296 223 G C -1.481 173.383 174.900 -0.061 0.000 1.507 223 G CA -0.719 44.360 45.100 -0.036 0.000 0.823 223 G HN 0.033 nan 8.290 nan 0.000 0.569 224 K N 0.307 120.657 120.400 -0.083 0.000 2.174 224 K HA 0.587 4.907 4.320 0.000 0.000 0.275 224 K C -0.157 176.365 176.600 -0.130 0.000 1.015 224 K CA -0.548 55.700 56.287 -0.066 0.000 0.933 224 K CB 1.362 33.832 32.500 -0.050 0.000 1.025 224 K HN 0.249 nan 8.250 nan 0.000 0.463 225 V N 6.886 126.753 119.914 -0.079 0.000 2.432 225 V HA 0.095 4.215 4.120 0.000 0.000 0.271 225 V C 0.978 176.996 176.094 -0.126 0.000 1.046 225 V CA -0.087 62.103 62.300 -0.183 0.000 0.945 225 V CB 0.734 32.454 31.823 -0.171 0.000 0.992 225 V HN 0.795 nan 8.190 nan 0.000 0.471 226 I N 1.939 122.380 120.570 -0.215 0.000 4.154 226 I HA 0.796 4.966 4.170 0.000 0.000 0.334 226 I C 0.480 176.518 176.117 -0.133 0.000 1.371 226 I CA -0.013 61.201 61.300 -0.142 0.000 1.110 226 I CB 0.524 38.428 38.000 -0.160 0.000 1.085 226 I HN 0.531 nan 8.210 nan 0.000 0.398 227 A N 0.351 123.051 122.820 -0.199 0.000 2.597 227 A HA 0.775 5.096 4.320 0.000 0.000 0.292 227 A C -1.007 176.539 177.584 -0.062 0.000 1.057 227 A CA -0.325 51.655 52.037 -0.095 0.000 0.674 227 A CB 1.586 20.526 19.000 -0.100 0.000 1.278 227 A HN 0.105 nan 8.150 nan 0.000 0.416 228 S N -0.031 115.746 115.700 0.128 0.000 2.543 228 S HA 0.689 5.159 4.470 0.000 0.000 0.273 228 S C -1.370 173.334 174.600 0.174 0.000 1.152 228 S CA 0.091 58.391 58.200 0.168 0.000 0.910 228 S CB 1.111 64.415 63.200 0.175 0.000 1.105 228 S HN 1.540 nan 8.310 nan 0.000 0.465 229 Q N 2.525 122.392 119.800 0.112 0.000 2.575 229 Q HA 0.462 4.802 4.340 0.000 0.000 0.290 229 Q C -1.745 174.194 176.000 -0.103 0.000 0.963 229 Q CA -1.041 54.779 55.803 0.030 0.000 0.783 229 Q CB 0.723 29.505 28.738 0.074 0.000 1.467 229 Q HN 0.604 nan 8.270 nan 0.000 0.402 230 W N 2.298 123.676 121.300 0.129 0.000 2.261 230 W HA 0.374 5.035 4.660 0.000 0.000 0.323 230 W C -1.942 174.620 176.519 0.071 0.000 1.243 230 W CA -1.173 56.230 57.345 0.096 0.000 1.210 230 W CB 0.643 30.180 29.460 0.128 0.000 1.149 230 W HN 0.429 nan 8.180 nan 0.000 0.562 231 P HA -0.063 nan 4.420 nan 0.000 0.269 231 P C 0.450 177.858 177.300 0.180 0.000 1.215 231 P CA 0.272 63.427 63.100 0.092 0.000 0.780 231 P CB 0.840 32.563 31.700 0.038 0.000 0.898 232 E N 1.490 121.778 120.200 0.146 0.000 2.160 232 E HA -0.250 4.100 4.350 0.000 0.000 0.195 232 E C 0.766 177.478 176.600 0.187 0.000 0.991 232 E CA 1.360 57.907 56.400 0.243 0.000 0.810 232 E CB -0.524 29.242 29.700 0.110 0.000 0.742 232 E HN 0.390 nan 8.360 nan 0.000 0.466 233 E N 0.944 121.180 120.200 0.060 0.000 2.267 233 E HA -0.116 4.234 4.350 0.000 0.000 0.197 233 E C 1.901 178.447 176.600 -0.089 0.000 0.998 233 E CA 1.573 57.974 56.400 0.003 0.000 0.830 233 E CB -0.481 29.213 29.700 -0.009 0.000 0.751 233 E HN 0.294 nan 8.360 nan 0.000 0.491 234 T N 0.194 114.617 114.554 -0.217 0.000 2.849 234 T HA -0.128 4.222 4.350 0.000 0.000 0.270 234 T C 0.704 174.946 174.700 -0.764 0.000 1.066 234 T CA 1.003 62.756 62.100 -0.578 0.000 1.130 234 T CB -0.255 68.053 68.868 -0.934 0.000 0.864 234 T HN 0.202 nan 8.240 nan 0.000 0.481 235 F N 0.961 120.888 119.950 -0.039 0.000 2.641 235 F HA 0.479 5.007 4.527 0.000 0.000 0.302 235 F C 1.614 177.392 175.800 -0.036 0.000 1.098 235 F CA -0.375 57.596 58.000 -0.047 0.000 1.318 235 F CB -0.436 38.543 39.000 -0.035 0.000 1.035 235 F HN 0.254 nan 8.300 nan 0.000 0.551 236 G N 0.000 108.824 108.800 0.041 0.000 5.446 236 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G CA 0.000 45.118 45.100 0.030 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925