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 5gch_1_G DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 -0.001 0.000 1.109 151 T CA 0.000 62.100 62.100 0.000 0.000 1.349 151 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 152 P HA 0.537 nan 4.420 nan 0.000 0.277 152 P C -0.256 177.041 177.300 -0.004 0.000 1.240 152 P CA -0.312 62.787 63.100 -0.002 0.000 0.798 152 P CB 1.006 32.704 31.700 -0.003 0.000 0.979 153 D N -0.268 120.130 120.400 -0.004 0.000 2.162 153 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 153 D C 0.965 177.261 176.300 -0.007 0.000 0.967 153 D CA 0.992 54.989 54.000 -0.005 0.000 0.840 153 D CB 0.362 41.160 40.800 -0.004 0.000 0.972 153 D HN 0.479 nan 8.370 nan 0.000 0.482 154 R N -0.021 120.474 120.500 -0.008 0.000 2.873 154 R HA 0.468 4.808 4.340 -0.000 0.000 0.264 154 R C -0.502 175.790 176.300 -0.014 0.000 1.026 154 R CA -1.031 55.063 56.100 -0.011 0.000 1.002 154 R CB 0.998 31.292 30.300 -0.011 0.000 1.174 154 R HN -0.131 nan 8.270 nan 0.000 0.488 155 L N 2.257 123.469 121.223 -0.019 0.000 2.499 155 L HA 0.026 4.366 4.340 -0.000 0.000 0.273 155 L C -0.056 176.798 176.870 -0.026 0.000 1.195 155 L CA 0.877 55.702 54.840 -0.024 0.000 0.882 155 L CB 0.491 42.531 42.059 -0.032 0.000 1.133 155 L HN 0.514 nan 8.230 nan 0.000 0.483 156 Q N 4.665 124.451 119.800 -0.024 0.000 2.195 156 Q HA 0.552 4.892 4.340 -0.000 0.000 0.250 156 Q C -1.055 174.925 176.000 -0.033 0.000 0.988 156 Q CA -0.718 55.071 55.803 -0.023 0.000 0.911 156 Q CB 1.968 30.699 28.738 -0.012 0.000 1.258 156 Q HN 0.710 nan 8.270 nan 0.000 0.475 157 Q N -1.390 118.391 119.800 -0.032 0.000 2.482 157 Q HA 0.855 5.195 4.340 -0.000 0.000 0.286 157 Q C -1.898 174.088 176.000 -0.024 0.000 1.007 157 Q CA -1.195 54.581 55.803 -0.044 0.000 0.801 157 Q CB 2.106 30.802 28.738 -0.069 0.000 1.455 157 Q HN 0.617 nan 8.270 nan 0.000 0.398 158 A N 0.961 123.769 122.820 -0.020 0.000 2.532 158 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 158 A C -1.087 176.497 177.584 -0.000 0.000 1.058 158 A CA -0.680 51.355 52.037 -0.002 0.000 0.729 158 A CB 1.794 20.800 19.000 0.011 0.000 1.285 158 A HN 0.667 nan 8.150 nan 0.000 0.396 159 S N 1.331 117.037 115.700 0.011 0.000 2.610 159 S HA 0.829 5.299 4.470 -0.000 0.000 0.273 159 S C -0.125 174.484 174.600 0.015 0.000 1.274 159 S CA -0.307 57.906 58.200 0.022 0.000 1.023 159 S CB 0.934 64.156 63.200 0.037 0.000 0.962 159 S HN 1.727 nan 8.310 nan 0.000 0.523 160 L N -1.426 119.802 121.223 0.009 0.000 2.672 160 L HA 0.685 5.025 4.340 -0.000 0.000 0.256 160 L C -3.203 173.661 176.870 -0.009 0.000 0.946 160 L CA -1.825 53.017 54.840 0.003 0.000 0.889 160 L CB 1.612 43.676 42.059 0.009 0.000 1.441 160 L HN 0.394 nan 8.230 nan 0.000 0.418 161 P HA 0.427 nan 4.420 nan 0.000 0.290 161 P C -0.915 176.375 177.300 -0.016 0.000 1.276 161 P CA -0.330 62.767 63.100 -0.007 0.000 0.808 161 P CB 1.766 33.469 31.700 0.005 0.000 0.966 162 L N 2.766 123.974 121.223 -0.025 0.000 2.397 162 L HA 0.235 4.575 4.340 -0.000 0.000 0.271 162 L C 0.449 177.318 176.870 -0.001 0.000 1.148 162 L CA -0.617 54.207 54.840 -0.028 0.000 0.825 162 L CB 0.237 42.274 42.059 -0.038 0.000 1.117 162 L HN 0.252 nan 8.230 nan 0.000 0.456 163 L N 1.250 122.480 121.223 0.012 0.000 2.304 163 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 163 L C 0.428 177.319 176.870 0.035 0.000 1.010 163 L CA -0.304 54.555 54.840 0.032 0.000 0.813 163 L CB 1.557 43.646 42.059 0.050 0.000 1.315 163 L HN 0.662 nan 8.230 nan 0.000 0.445 164 S N -1.152 114.575 115.700 0.044 0.000 2.624 164 S HA 0.210 4.679 4.470 -0.000 0.000 0.263 164 S C 0.686 175.323 174.600 0.061 0.000 1.287 164 S CA -0.300 57.926 58.200 0.044 0.000 0.990 164 S CB 0.268 63.494 63.200 0.043 0.000 0.950 164 S HN 0.615 nan 8.310 nan 0.000 0.561 165 N N 0.154 118.890 118.700 0.059 0.000 2.188 165 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 165 N C 1.607 177.175 175.510 0.096 0.000 1.018 165 N CA 1.332 54.429 53.050 0.078 0.000 0.858 165 N CB -0.364 38.165 38.487 0.070 0.000 0.989 165 N HN 0.653 nan 8.380 nan 0.000 0.426 166 T N 1.118 115.718 114.554 0.077 0.000 2.635 166 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 166 T C 1.642 176.389 174.700 0.079 0.000 1.040 166 T CA 1.347 63.489 62.100 0.070 0.000 1.156 166 T CB -0.399 68.498 68.868 0.048 0.000 0.863 166 T HN 0.234 nan 8.240 nan 0.000 0.430 167 N N 0.086 118.836 118.700 0.084 0.000 2.381 167 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 167 N C 1.928 177.556 175.510 0.196 0.000 1.025 167 N CA 0.691 53.802 53.050 0.101 0.000 0.888 167 N CB -0.796 37.746 38.487 0.091 0.000 0.965 167 N HN 0.421 nan 8.380 nan 0.000 0.438 168 c N 0.284 119.004 118.600 0.200 0.000 2.486 168 c HA 0.165 4.735 4.570 -0.000 0.000 0.279 168 c C 2.373 176.640 174.090 0.296 0.000 1.302 168 c CA 0.479 56.975 56.329 0.278 0.000 1.720 168 c CB -0.805 41.828 42.510 0.204 0.000 2.030 168 c HN 0.403 nan 8.230 nan 0.000 0.490 169 K N 0.581 121.102 120.400 0.202 0.000 2.218 169 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 169 K C 1.952 178.620 176.600 0.114 0.000 1.046 169 K CA 1.401 57.791 56.287 0.172 0.000 0.933 169 K CB -0.064 32.505 32.500 0.116 0.000 0.728 169 K HN 0.360 nan 8.250 nan 0.000 0.454 170 K N -0.609 119.833 120.400 0.070 0.000 2.074 170 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 170 K C 1.494 177.985 176.600 -0.182 0.000 1.048 170 K CA 1.774 58.007 56.287 -0.091 0.000 0.926 170 K CB -0.091 32.281 32.500 -0.212 0.000 0.713 170 K HN 0.267 nan 8.250 nan 0.000 0.444 171 Y N -2.906 117.314 120.300 -0.134 0.000 2.239 171 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 171 Y C 1.599 177.301 175.900 -0.330 0.000 1.126 171 Y CA 0.647 58.525 58.100 -0.371 0.000 1.128 171 Y CB -0.127 37.896 38.460 -0.728 0.000 1.066 171 Y HN 0.071 nan 8.280 nan 0.000 0.516 172 W N 0.264 121.737 121.300 0.288 0.000 3.197 172 W HA 0.337 4.997 4.660 0.000 0.000 0.274 172 W C 1.668 178.298 176.519 0.185 0.000 1.297 172 W CA 0.480 57.977 57.345 0.253 0.000 1.662 172 W CB -0.208 29.442 29.460 0.318 0.000 1.106 172 W HN 0.284 nan 8.180 nan 0.000 0.663 173 G N 1.563 110.544 108.800 0.303 0.000 2.634 173 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.318 173 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.318 173 G C 0.959 175.979 174.900 0.201 0.000 1.207 173 G CA 1.834 47.050 45.100 0.194 0.000 0.987 173 G HN 0.351 nan 8.290 nan 0.000 0.547 174 T N -1.115 113.536 114.554 0.161 0.000 3.206 174 T HA 0.466 4.816 4.350 -0.000 0.000 0.253 174 T C 1.554 176.332 174.700 0.131 0.000 1.042 174 T CA 1.167 63.342 62.100 0.125 0.000 0.931 174 T CB 0.199 69.115 68.868 0.080 0.000 1.029 174 T HN 0.606 nan 8.240 nan 0.000 0.564 175 K N 0.480 121.000 120.400 0.200 0.000 2.262 175 K HA 0.255 4.575 4.320 -0.000 0.000 0.200 175 K C 0.473 177.236 176.600 0.271 0.000 1.049 175 K CA 0.113 56.512 56.287 0.187 0.000 0.979 175 K CB 0.200 32.829 32.500 0.214 0.000 0.773 175 K HN 0.368 nan 8.250 nan 0.000 0.474 176 I N 2.984 123.736 120.570 0.304 0.000 2.533 176 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 176 I C 0.380 176.591 176.117 0.156 0.000 1.109 176 I CA 0.332 61.776 61.300 0.239 0.000 1.412 176 I CB 0.118 38.252 38.000 0.223 0.000 1.396 176 I HN -0.011 nan 8.210 nan 0.000 0.543 177 K N 4.670 125.147 120.400 0.130 0.000 2.316 177 K HA 0.331 4.651 4.320 -0.000 0.000 0.234 177 K C 0.510 177.149 176.600 0.066 0.000 1.054 177 K CA -0.742 55.596 56.287 0.085 0.000 0.879 177 K CB 0.753 33.295 32.500 0.071 0.000 1.252 177 K HN 0.268 nan 8.250 nan 0.000 0.471 178 D N 0.395 120.823 120.400 0.047 0.000 2.224 178 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 178 D C 0.839 177.159 176.300 0.033 0.000 0.965 178 D CA 0.960 54.983 54.000 0.039 0.000 0.852 178 D CB -0.069 40.750 40.800 0.031 0.000 0.947 178 D HN 0.529 nan 8.370 nan 0.000 0.494 179 A N 0.061 122.898 122.820 0.029 0.000 2.412 179 A HA 0.280 4.600 4.320 -0.000 0.000 0.253 179 A C 0.340 177.942 177.584 0.030 0.000 1.334 179 A CA -0.036 52.014 52.037 0.021 0.000 0.929 179 A CB -0.710 18.291 19.000 0.001 0.000 0.983 179 A HN 0.110 nan 8.150 nan 0.000 0.508 180 M N -0.166 119.458 119.600 0.040 0.000 2.457 180 M HA 0.585 5.065 4.480 -0.000 0.000 0.300 180 M C -0.858 175.458 176.300 0.026 0.000 1.141 180 M CA -0.247 55.071 55.300 0.031 0.000 0.901 180 M CB 2.560 35.180 32.600 0.033 0.000 1.687 180 M HN 0.159 nan 8.290 nan 0.000 0.449 181 I N 1.675 122.260 120.570 0.025 0.000 2.534 181 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 181 I C -1.106 175.048 176.117 0.063 0.000 1.077 181 I CA -0.525 60.795 61.300 0.033 0.000 1.051 181 I CB 1.269 39.283 38.000 0.023 0.000 1.234 181 I HN 0.839 nan 8.210 nan 0.000 0.425 182 c N 5.891 124.521 118.600 0.050 0.000 2.422 182 c HA 0.982 5.552 4.570 -0.000 0.000 0.364 182 c C 0.504 174.641 174.090 0.079 0.000 1.251 182 c CA -0.113 56.262 56.329 0.077 0.000 2.441 182 c CB 0.682 43.222 42.510 0.049 0.000 2.393 182 c HN 0.898 nan 8.230 nan 0.000 0.606 183 A N 0.238 123.136 122.820 0.130 0.000 2.583 183 A HA 0.811 5.131 4.320 -0.000 0.000 0.292 183 A C -0.240 177.412 177.584 0.113 0.000 1.045 183 A CA 0.447 52.526 52.037 0.069 0.000 0.672 183 A CB 0.366 19.319 19.000 -0.079 0.000 1.283 183 A HN 2.677 nan 8.150 nan 0.000 0.419 184 G N -0.238 108.589 108.800 0.044 0.000 2.443 184 G HA2 0.535 4.495 3.960 -0.000 0.000 0.209 184 G HA3 0.535 4.495 3.960 -0.000 0.000 0.209 184 G C 0.804 175.696 174.900 -0.013 0.000 1.176 184 G CA 1.530 46.649 45.100 0.032 0.000 1.074 184 G HN 2.795 nan 8.290 nan 0.000 0.577 185 A N -1.918 120.881 122.820 -0.035 0.000 2.791 185 A HA 0.177 4.497 4.320 -0.000 0.000 0.292 185 A C 1.475 179.059 177.584 0.001 0.000 1.487 185 A CA 2.505 54.514 52.037 -0.046 0.000 0.760 185 A CB -2.031 16.884 19.000 -0.141 0.000 1.031 185 A HN 2.615 nan 8.150 nan 0.000 0.503 186 S N -2.792 112.912 115.700 0.008 0.000 2.733 186 S HA 0.510 4.980 4.470 -0.000 0.000 0.247 186 S C 1.777 176.387 174.600 0.016 0.000 1.043 186 S CA 1.036 59.244 58.200 0.015 0.000 1.066 186 S CB 0.711 63.920 63.200 0.014 0.000 1.045 186 S HN 2.476 nan 8.310 nan 0.000 0.586 187 G N 1.002 109.811 108.800 0.016 0.000 2.184 187 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 187 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 187 G C -0.042 174.868 174.900 0.017 0.000 0.995 187 G CA -0.120 44.990 45.100 0.016 0.000 0.651 187 G HN 1.427 nan 8.290 nan 0.000 0.511 188 V N -2.324 117.601 119.914 0.018 0.000 3.001 188 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 188 V C -0.083 176.026 176.094 0.026 0.000 1.099 188 V CA -0.411 61.902 62.300 0.021 0.000 0.989 188 V CB 1.925 33.761 31.823 0.022 0.000 1.040 188 V HN 1.273 nan 8.190 nan 0.000 0.434 189 S N 1.031 116.748 115.700 0.028 0.000 2.543 189 S HA 0.576 5.046 4.470 -0.000 0.000 0.273 189 S C -0.468 174.147 174.600 0.024 0.000 1.152 189 S CA -0.337 57.880 58.200 0.028 0.000 0.910 189 S CB 1.993 65.207 63.200 0.024 0.000 1.105 189 S HN 1.107 nan 8.310 nan 0.000 0.465 190 S N 1.934 117.646 115.700 0.019 0.000 2.589 190 S HA 0.640 5.110 4.470 -0.000 0.000 0.265 190 S C -0.084 174.502 174.600 -0.023 0.000 1.342 190 S CA -0.195 58.003 58.200 -0.002 0.000 1.005 190 S CB 0.844 64.022 63.200 -0.037 0.000 0.909 190 S HN 0.871 nan 8.310 nan 0.000 0.555 191 c N 1.603 120.189 118.600 -0.022 0.000 3.272 191 c HA 0.516 5.086 4.570 -0.000 0.000 0.363 191 c C -1.284 172.798 174.090 -0.014 0.000 1.514 191 c CA -0.886 55.435 56.329 -0.013 0.000 1.185 191 c CB 0.440 42.951 42.510 0.001 0.000 1.716 191 c HN 0.832 nan 8.230 nan 0.000 0.440 192 M N 2.242 121.839 119.600 -0.005 0.000 2.255 192 M HA 0.355 4.835 4.480 -0.000 0.000 0.356 192 M C 1.387 177.684 176.300 -0.005 0.000 1.338 192 M CA 2.031 57.328 55.300 -0.005 0.000 0.962 192 M CB -0.519 32.081 32.600 -0.000 0.000 1.877 192 M HN 1.271 nan 8.290 nan 0.000 0.463 193 G N 1.601 110.398 108.800 -0.006 0.000 2.217 193 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 193 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 193 G C 0.874 175.772 174.900 -0.004 0.000 0.990 193 G CA 0.272 45.370 45.100 -0.004 0.000 0.627 193 G HN 0.651 nan 8.290 nan 0.000 0.522 194 D N 0.963 121.359 120.400 -0.007 0.000 2.149 194 D HA 0.101 4.741 4.640 -0.000 0.000 0.201 194 D C 1.682 177.981 176.300 -0.001 0.000 0.972 194 D CA 1.040 55.038 54.000 -0.003 0.000 0.835 194 D CB -0.295 40.501 40.800 -0.006 0.000 0.966 194 D HN 0.389 nan 8.370 nan 0.000 0.476 195 S N -0.882 114.810 115.700 -0.013 0.000 2.631 195 S HA 0.154 4.624 4.470 -0.000 0.000 0.311 195 S C 1.556 176.161 174.600 0.009 0.000 1.254 195 S CA 1.051 59.245 58.200 -0.010 0.000 1.039 195 S CB 0.500 63.695 63.200 -0.008 0.000 0.753 195 S HN 0.527 nan 8.310 nan 0.000 0.494 196 G N 2.266 111.076 108.800 0.017 0.000 2.320 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 196 G C 0.499 175.423 174.900 0.041 0.000 1.033 196 G CA 0.241 45.359 45.100 0.030 0.000 0.620 196 G HN 1.224 nan 8.290 nan 0.000 0.517 197 G N 1.579 110.402 108.800 0.039 0.000 2.667 197 G HA2 0.510 4.470 3.960 -0.000 0.000 0.250 197 G HA3 0.510 4.470 3.960 -0.000 0.000 0.250 197 G C -1.511 173.430 174.900 0.068 0.000 1.212 197 G CA 0.059 45.185 45.100 0.043 0.000 0.874 197 G HN 0.450 nan 8.290 nan 0.000 0.561 198 P HA 0.171 nan 4.420 nan 0.000 0.271 198 P C -0.920 176.390 177.300 0.017 0.000 1.216 198 P CA -0.218 62.899 63.100 0.029 0.000 0.776 198 P CB 1.586 33.279 31.700 -0.011 0.000 0.881 199 L N 5.242 126.453 121.223 -0.020 0.000 2.377 199 L HA 0.351 4.691 4.340 -0.000 0.000 0.270 199 L C -0.527 176.317 176.870 -0.044 0.000 0.991 199 L CA -0.828 53.942 54.840 -0.116 0.000 0.851 199 L CB 1.418 43.257 42.059 -0.367 0.000 1.218 199 L HN 0.233 nan 8.230 nan 0.000 0.420 200 V N 1.543 121.465 119.914 0.013 0.000 2.732 200 V HA 0.855 4.975 4.120 -0.000 0.000 0.310 200 V C -0.334 175.900 176.094 0.232 0.000 1.053 200 V CA -0.579 61.813 62.300 0.154 0.000 0.957 200 V CB 1.451 33.411 31.823 0.230 0.000 1.018 200 V HN 0.850 nan 8.190 nan 0.000 0.452 201 C N 2.355 121.784 119.300 0.215 0.000 2.898 201 C HA 0.635 5.095 4.460 -0.000 0.000 0.304 201 C C -0.169 174.812 174.990 -0.015 0.000 1.237 201 C CA -1.019 58.070 59.018 0.117 0.000 1.529 201 C CB 1.449 29.199 27.740 0.016 0.000 2.021 201 C HN 1.047 nan 8.230 nan 0.000 0.474 202 K N 1.403 121.625 120.400 -0.296 0.000 2.316 202 K HA 0.375 4.695 4.320 -0.000 0.000 0.289 202 K C -0.576 175.853 176.600 -0.285 0.000 1.070 202 K CA 0.227 56.172 56.287 -0.569 0.000 0.928 202 K CB 0.248 32.263 32.500 -0.808 0.000 1.039 202 K HN 0.522 nan 8.250 nan 0.000 0.480 203 K N 3.735 124.005 120.400 -0.218 0.000 2.616 203 K HA 0.228 4.548 4.320 -0.000 0.000 0.241 203 K C -1.171 175.356 176.600 -0.122 0.000 0.961 203 K CA -0.374 55.834 56.287 -0.131 0.000 0.942 203 K CB 0.517 32.973 32.500 -0.074 0.000 1.153 203 K HN 0.650 nan 8.250 nan 0.000 0.452 204 N N 3.266 121.894 118.700 -0.120 0.000 2.727 204 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 204 N C 0.483 175.928 175.510 -0.109 0.000 1.040 204 N CA 1.308 54.301 53.050 -0.096 0.000 0.712 204 N CB -1.117 37.332 38.487 -0.063 0.000 0.912 204 N HN 1.014 nan 8.380 nan 0.000 0.545 205 G N -1.809 106.895 108.800 -0.161 0.000 2.345 205 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 205 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 205 G C 0.107 174.892 174.900 -0.192 0.000 1.058 205 G CA 0.561 45.569 45.100 -0.154 0.000 0.632 205 G HN 1.220 nan 8.290 nan 0.000 0.508 206 A N -0.407 122.312 122.820 -0.169 0.000 2.320 206 A HA 0.680 5.000 4.320 -0.000 0.000 0.334 206 A C -0.519 176.955 177.584 -0.183 0.000 1.147 206 A CA -0.473 51.492 52.037 -0.120 0.000 0.820 206 A CB 0.641 19.633 19.000 -0.013 0.000 1.218 206 A HN 0.642 nan 8.150 nan 0.000 0.482 207 W N 0.763 122.057 121.300 -0.010 0.000 2.311 207 W HA 0.487 5.147 4.660 -0.000 0.000 0.310 207 W C 0.827 177.339 176.519 -0.012 0.000 1.274 207 W CA 0.434 57.771 57.345 -0.013 0.000 1.215 207 W CB 1.361 30.814 29.460 -0.013 0.000 1.227 207 W HN 0.681 nan 8.180 nan 0.000 0.523 208 T N 4.280 118.950 114.554 0.193 0.000 2.863 208 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 208 T C -0.736 174.024 174.700 0.100 0.000 1.009 208 T CA -0.915 61.248 62.100 0.107 0.000 0.989 208 T CB 0.774 69.669 68.868 0.046 0.000 1.004 208 T HN 0.393 nan 8.240 nan 0.000 0.455 209 L N 6.097 127.364 121.223 0.074 0.000 2.536 209 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 209 L C 0.761 177.655 176.870 0.041 0.000 1.147 209 L CA -0.048 54.827 54.840 0.058 0.000 0.936 209 L CB 0.481 42.574 42.059 0.057 0.000 1.279 209 L HN 0.684 nan 8.230 nan 0.000 0.461 210 V N 3.642 123.569 119.914 0.022 0.000 3.471 210 V HA 0.289 4.409 4.120 -0.000 0.000 0.258 210 V C 0.932 177.014 176.094 -0.020 0.000 1.192 210 V CA 0.833 63.132 62.300 -0.003 0.000 1.116 210 V CB 0.737 32.550 31.823 -0.018 0.000 0.792 210 V HN 0.856 nan 8.190 nan 0.000 0.459 211 G N -0.541 108.246 108.800 -0.022 0.000 2.601 211 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 211 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 211 G C -1.787 173.165 174.900 0.087 0.000 1.456 211 G CA -0.630 44.478 45.100 0.014 0.000 0.804 211 G HN -0.004 nan 8.290 nan 0.000 0.499 212 I N 0.952 121.618 120.570 0.160 0.000 2.382 212 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 212 I C 0.316 176.550 176.117 0.195 0.000 1.002 212 I CA -1.046 60.353 61.300 0.166 0.000 1.135 212 I CB 2.080 40.135 38.000 0.091 0.000 1.288 212 I HN 0.214 nan 8.210 nan 0.000 0.448 213 V N 5.162 125.210 119.914 0.223 0.000 2.539 213 V HA -0.095 4.025 4.120 -0.000 0.000 0.294 213 V C 1.014 177.045 176.094 -0.105 0.000 0.994 213 V CA 0.919 63.195 62.300 -0.040 0.000 1.169 213 V CB 0.161 31.993 31.823 0.016 0.000 0.898 213 V HN 1.014 nan 8.190 nan 0.000 0.471 214 S N 5.400 120.958 115.700 -0.235 0.000 3.249 214 S HA 0.341 4.811 4.470 -0.000 0.000 0.237 214 S C 0.097 174.688 174.600 -0.015 0.000 1.007 214 S CA 0.194 58.342 58.200 -0.086 0.000 0.811 214 S CB 0.627 63.798 63.200 -0.047 0.000 0.832 214 S HN 0.896 nan 8.310 nan 0.000 0.573 215 W N -0.638 120.473 121.300 -0.314 0.000 2.826 215 W HA 0.597 5.257 4.660 0.000 0.000 0.410 215 W C -0.088 176.191 176.519 -0.399 0.000 1.128 215 W CA -0.452 56.706 57.345 -0.312 0.000 1.176 215 W CB 0.131 29.409 29.460 -0.303 0.000 1.475 215 W HN 0.657 nan 8.180 nan 0.000 0.588 216 G N 0.405 109.205 108.800 0.001 0.000 2.513 216 G HA2 0.277 4.237 3.960 -0.000 0.000 0.182 216 G HA3 0.277 4.237 3.960 -0.000 0.000 0.182 216 G C -0.904 174.032 174.900 0.061 0.000 1.190 216 G CA -0.114 44.836 45.100 -0.250 0.000 0.987 216 G HN 0.961 nan 8.290 nan 0.000 0.479 217 S N 0.102 115.974 115.700 0.286 0.000 2.573 217 S HA 0.283 4.753 4.470 -0.000 0.000 0.297 217 S C 1.924 176.632 174.600 0.181 0.000 1.280 217 S CA 1.014 59.430 58.200 0.360 0.000 1.061 217 S CB 0.610 63.976 63.200 0.277 0.000 0.812 217 S HN 1.794 nan 8.310 nan 0.000 0.500 218 S N 2.981 118.783 115.700 0.169 0.000 2.428 218 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 218 S C 1.788 176.432 174.600 0.073 0.000 1.014 218 S CA 1.193 59.451 58.200 0.096 0.000 0.957 218 S CB -0.718 62.534 63.200 0.086 0.000 0.784 218 S HN 0.927 nan 8.310 nan 0.000 0.499 219 T N -1.141 113.463 114.554 0.084 0.000 3.060 219 T HA 0.152 4.502 4.350 -0.000 0.000 0.249 219 T C 0.586 175.320 174.700 0.056 0.000 1.079 219 T CA 0.479 62.617 62.100 0.062 0.000 1.013 219 T CB -1.190 67.717 68.868 0.065 0.000 0.975 219 T HN 0.538 nan 8.240 nan 0.000 0.518 220 c N 2.481 121.121 118.600 0.067 0.000 4.424 220 c HA -0.118 4.452 4.570 -0.000 0.000 0.304 220 c C 0.708 174.829 174.090 0.052 0.000 1.344 220 c CA 0.295 56.655 56.329 0.052 0.000 2.033 220 c CB -3.377 39.152 42.510 0.031 0.000 1.264 220 c HN 0.812 nan 8.230 nan 0.000 0.750 221 S N 0.694 116.436 115.700 0.070 0.000 2.488 221 S HA 0.356 4.826 4.470 -0.000 0.000 0.278 221 S C 1.444 176.068 174.600 0.040 0.000 1.259 221 S CA 0.595 58.828 58.200 0.055 0.000 1.061 221 S CB 0.911 64.148 63.200 0.062 0.000 0.910 221 S HN 1.101 nan 8.310 nan 0.000 0.491 222 T N 2.554 117.126 114.554 0.029 0.000 3.228 222 T HA 0.019 4.369 4.350 -0.000 0.000 0.261 222 T C 1.318 176.026 174.700 0.014 0.000 1.171 222 T CA 1.103 63.216 62.100 0.021 0.000 1.056 222 T CB -0.189 68.692 68.868 0.020 0.000 0.938 222 T HN 0.445 nan 8.240 nan 0.000 0.539 223 S N 0.408 116.118 115.700 0.016 0.000 2.506 223 S HA 0.165 4.635 4.470 -0.000 0.000 0.230 223 S C 0.797 175.375 174.600 -0.037 0.000 1.066 223 S CA -0.027 58.185 58.200 0.021 0.000 0.940 223 S CB 0.208 63.437 63.200 0.049 0.000 0.818 223 S HN 0.681 nan 8.310 nan 0.000 0.518 224 T N 4.864 119.384 114.554 -0.057 0.000 2.919 224 T HA 0.254 4.604 4.350 -0.000 0.000 0.302 224 T C -2.539 172.036 174.700 -0.209 0.000 1.031 224 T CA -1.072 60.885 62.100 -0.239 0.000 1.127 224 T CB 0.804 69.640 68.868 -0.053 0.000 0.952 224 T HN 0.190 nan 8.240 nan 0.000 0.540 225 P HA 0.230 nan 4.420 nan 0.000 0.275 225 P C 0.274 177.599 177.300 0.041 0.000 1.228 225 P CA -0.303 62.688 63.100 -0.181 0.000 0.786 225 P CB 0.673 32.167 31.700 -0.342 0.000 0.927 226 G N 1.264 110.053 108.800 -0.017 0.000 2.537 226 G HA2 0.447 4.407 3.960 -0.000 0.000 0.273 226 G HA3 0.447 4.407 3.960 -0.000 0.000 0.273 226 G C -0.755 173.901 174.900 -0.407 0.000 1.189 226 G CA -0.502 44.452 45.100 -0.244 0.000 0.881 226 G HN 0.376 nan 8.290 nan 0.000 0.535 227 V N 1.016 120.398 119.914 -0.886 0.000 2.409 227 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 227 V C -1.059 174.502 176.094 -0.888 0.000 1.020 227 V CA -0.644 61.060 62.300 -0.993 0.000 0.848 227 V CB 0.612 31.310 31.823 -1.876 0.000 0.990 227 V HN 0.615 nan 8.190 nan 0.000 0.430 228 Y N 1.857 121.954 120.300 -0.338 0.000 2.549 228 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 228 Y C 0.664 176.492 175.900 -0.119 0.000 1.053 228 Y CA -0.779 57.211 58.100 -0.183 0.000 1.105 228 Y CB 1.653 40.041 38.460 -0.119 0.000 1.258 228 Y HN 0.719 nan 8.280 nan 0.000 0.478 229 A N 2.128 125.008 122.820 0.101 0.000 2.462 229 A HA 0.339 4.659 4.320 -0.000 0.000 0.243 229 A C 0.104 177.729 177.584 0.068 0.000 1.076 229 A CA -0.478 51.597 52.037 0.062 0.000 0.773 229 A CB 0.132 19.161 19.000 0.048 0.000 1.010 229 A HN 0.811 nan 8.150 nan 0.000 0.493 230 R N 3.355 123.881 120.500 0.043 0.000 2.522 230 R HA 0.335 4.675 4.340 -0.000 0.000 0.290 230 R C 0.447 176.769 176.300 0.038 0.000 1.216 230 R CA -0.353 55.769 56.100 0.036 0.000 1.250 230 R CB 0.225 30.543 30.300 0.030 0.000 1.143 230 R HN 0.610 nan 8.270 nan 0.000 0.553 231 V N 2.234 122.175 119.914 0.045 0.000 2.313 231 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 231 V C 2.080 178.210 176.094 0.059 0.000 1.070 231 V CA 2.364 64.700 62.300 0.059 0.000 1.057 231 V CB -0.338 31.519 31.823 0.057 0.000 0.653 231 V HN 0.733 nan 8.190 nan 0.000 0.450 232 T N -0.405 114.175 114.554 0.043 0.000 2.822 232 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 232 T C 1.596 176.324 174.700 0.046 0.000 1.064 232 T CA 1.641 63.764 62.100 0.040 0.000 1.131 232 T CB -0.262 68.623 68.868 0.028 0.000 0.858 232 T HN 0.619 nan 8.240 nan 0.000 0.483 233 A N -0.459 122.387 122.820 0.044 0.000 2.308 233 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 233 A C 1.694 179.310 177.584 0.054 0.000 1.216 233 A CA 0.138 52.200 52.037 0.041 0.000 0.864 233 A CB 0.077 19.092 19.000 0.026 0.000 0.902 233 A HN 0.498 nan 8.150 nan 0.000 0.499 234 L N -1.913 119.356 121.223 0.077 0.000 2.878 234 L HA 0.153 4.493 4.340 -0.000 0.000 0.253 234 L C 1.891 178.900 176.870 0.232 0.000 1.135 234 L CA 0.110 55.029 54.840 0.131 0.000 0.943 234 L CB 0.429 42.531 42.059 0.070 0.000 1.307 234 L HN 0.159 nan 8.230 nan 0.000 0.545 235 V N 1.002 121.009 119.914 0.155 0.000 2.490 235 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 235 V C 2.137 178.310 176.094 0.132 0.000 1.061 235 V CA 1.925 64.305 62.300 0.134 0.000 1.064 235 V CB -0.210 31.662 31.823 0.082 0.000 0.670 235 V HN 0.505 nan 8.190 nan 0.000 0.461 236 N N -0.978 117.805 118.700 0.138 0.000 2.244 236 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 236 N C 1.353 176.956 175.510 0.156 0.000 1.016 236 N CA 1.816 54.936 53.050 0.117 0.000 0.866 236 N CB -0.374 38.171 38.487 0.096 0.000 0.980 236 N HN 0.854 nan 8.380 nan 0.000 0.430 237 W N 0.997 122.304 121.300 0.011 0.000 2.494 237 W HA 0.026 4.686 4.660 -0.000 0.000 0.286 237 W C 1.649 178.174 176.519 0.010 0.000 1.218 237 W CA 0.390 57.742 57.345 0.011 0.000 1.313 237 W CB -0.278 29.189 29.460 0.012 0.000 1.105 237 W HN -0.258 nan 8.180 nan 0.000 0.561 238 V N 1.432 121.370 119.914 0.040 0.000 2.233 238 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 238 V C 2.453 178.412 176.094 -0.225 0.000 1.050 238 V CA 2.407 64.576 62.300 -0.219 0.000 1.010 238 V CB -1.404 30.457 31.823 0.062 0.000 0.637 238 V HN 0.152 nan 8.190 nan 0.000 0.444 239 Q N -0.304 119.445 119.800 -0.084 0.000 2.173 239 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 239 Q C 2.175 178.114 176.000 -0.102 0.000 0.989 239 Q CA 2.225 57.990 55.803 -0.062 0.000 0.872 239 Q CB -0.397 28.333 28.738 -0.012 0.000 0.909 239 Q HN 0.739 nan 8.270 nan 0.000 0.420 240 Q N -2.006 117.707 119.800 -0.145 0.000 2.204 240 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 240 Q C 1.695 177.551 176.000 -0.240 0.000 0.946 240 Q CA 1.338 57.048 55.803 -0.156 0.000 0.859 240 Q CB 0.261 28.931 28.738 -0.114 0.000 0.946 240 Q HN 0.319 nan 8.270 nan 0.000 0.474 241 T N 0.480 114.783 114.554 -0.419 0.000 2.915 241 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 241 T C 1.447 175.999 174.700 -0.247 0.000 1.071 241 T CA 0.767 62.615 62.100 -0.420 0.000 1.132 241 T CB -0.030 68.438 68.868 -0.666 0.000 0.878 241 T HN 0.127 nan 8.240 nan 0.000 0.479 242 L N 0.865 121.960 121.223 -0.213 0.000 2.044 242 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 242 L C 2.835 179.648 176.870 -0.095 0.000 1.075 242 L CA 1.336 56.096 54.840 -0.133 0.000 0.747 242 L CB -0.799 41.194 42.059 -0.109 0.000 0.903 242 L HN 0.181 nan 8.230 nan 0.000 0.435 243 A N -0.044 122.722 122.820 -0.091 0.000 1.859 243 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 243 A C 2.520 180.068 177.584 -0.061 0.000 1.209 243 A CA 2.484 54.483 52.037 -0.064 0.000 0.639 243 A CB -1.342 17.623 19.000 -0.058 0.000 0.835 243 A HN 0.407 nan 8.150 nan 0.000 0.450 244 A N -0.162 122.614 122.820 -0.073 0.000 1.894 244 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 244 A C 1.366 178.917 177.584 -0.056 0.000 1.237 244 A CA 1.844 53.843 52.037 -0.064 0.000 0.660 244 A CB -0.761 18.189 19.000 -0.084 0.000 0.835 244 A HN 0.744 nan 8.150 nan 0.000 0.461 245 N N 0.000 118.659 118.700 -0.068 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667