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 2wro_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.461 176.300 0.268 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 F N -0.351 119.605 119.950 0.010 0.000 2.919 2 F HA 0.572 5.099 4.527 0.000 0.000 0.330 2 F C -1.908 173.901 175.800 0.015 0.000 1.136 2 F CA -0.254 57.753 58.000 0.012 0.000 0.901 2 F CB 0.778 39.784 39.000 0.011 0.000 1.321 2 F HN 0.583 nan 8.300 nan 0.000 0.449 3 A N 2.644 125.176 122.820 -0.479 0.000 2.583 3 A HA 0.826 5.146 4.320 0.000 0.000 0.292 3 A C -2.186 175.201 177.584 -0.330 0.000 1.045 3 A CA -0.491 51.392 52.037 -0.256 0.000 0.672 3 A CB 1.309 20.229 19.000 -0.133 0.000 1.283 3 A HN 0.788 nan 8.150 nan 0.000 0.419 4 I N 0.857 121.343 120.570 -0.140 0.000 2.610 4 I HA 0.616 4.786 4.170 0.000 0.000 0.289 4 I C -0.996 175.101 176.117 -0.033 0.000 1.163 4 I CA -0.866 60.380 61.300 -0.090 0.000 1.044 4 I CB 2.070 40.038 38.000 -0.053 0.000 1.251 4 I HN 0.674 nan 8.210 nan 0.000 0.424 5 V N 6.106 126.015 119.914 -0.007 0.000 3.147 5 V HA 0.520 4.640 4.120 0.000 0.000 0.306 5 V C -1.477 174.623 176.094 0.011 0.000 1.209 5 V CA -0.572 61.735 62.300 0.013 0.000 1.023 5 V CB 2.636 34.478 31.823 0.032 0.000 1.059 5 V HN 0.757 nan 8.190 nan 0.000 0.435 6 K N 2.723 123.124 120.400 0.003 0.000 2.316 6 K HA 0.569 4.889 4.320 0.000 0.000 0.267 6 K C -1.180 175.440 176.600 0.034 0.000 1.025 6 K CA -0.113 56.162 56.287 -0.020 0.000 0.896 6 K CB 1.274 33.753 32.500 -0.036 0.000 1.124 6 K HN 0.828 nan 8.250 nan 0.000 0.451 7 T N 2.330 116.935 114.554 0.085 0.000 3.103 7 T HA 0.450 4.800 4.350 0.000 0.000 0.352 7 T C -0.154 174.633 174.700 0.145 0.000 1.048 7 T CA 0.324 62.498 62.100 0.124 0.000 1.175 7 T CB 0.155 69.117 68.868 0.157 0.000 1.029 7 T HN 0.818 nan 8.240 nan 0.000 0.498 8 G N 2.156 111.003 108.800 0.077 0.000 2.468 8 G HA2 0.259 4.219 3.960 0.000 0.000 0.143 8 G HA3 0.259 4.219 3.960 0.000 0.000 0.143 8 G C 0.995 175.911 174.900 0.027 0.000 1.065 8 G CA 0.293 45.436 45.100 0.072 0.000 0.776 8 G HN 1.877 nan 8.290 nan 0.000 0.486 9 G N -0.815 107.985 108.800 0.000 0.000 2.244 9 G HA2 -0.261 3.699 3.960 0.000 0.000 0.274 9 G HA3 -0.261 3.699 3.960 0.000 0.000 0.274 9 G C 0.258 175.118 174.900 -0.067 0.000 1.002 9 G CA 1.488 46.574 45.100 -0.024 0.000 0.740 9 G HN 1.243 nan 8.290 nan 0.000 0.516 10 K N -0.236 120.094 120.400 -0.116 0.000 2.535 10 K HA 0.415 4.735 4.320 0.000 0.000 0.251 10 K C 0.009 176.286 176.600 -0.538 0.000 0.942 10 K CA -0.787 55.331 56.287 -0.282 0.000 0.798 10 K CB 1.662 34.011 32.500 -0.252 0.000 1.267 10 K HN 0.437 nan 8.250 nan 0.000 0.434 11 Q N 1.952 121.410 119.800 -0.571 0.000 2.215 11 Q HA 0.547 4.887 4.340 0.000 0.000 0.256 11 Q C -0.911 174.619 176.000 -0.783 0.000 0.972 11 Q CA -0.657 54.827 55.803 -0.531 0.000 0.889 11 Q CB 1.233 29.836 28.738 -0.225 0.000 1.281 11 Q HN 0.548 nan 8.270 nan 0.000 0.456 12 Y N -1.148 119.126 120.300 -0.045 0.000 3.071 12 Y HA 0.519 5.069 4.550 0.000 0.000 0.301 12 Y C -0.808 175.029 175.900 -0.105 0.000 1.657 12 Y CA -1.358 56.705 58.100 -0.061 0.000 1.078 12 Y CB 1.432 39.857 38.460 -0.059 0.000 1.465 12 Y HN 0.663 nan 8.280 nan 0.000 0.496 13 R N 1.476 122.013 120.500 0.061 0.000 2.439 13 R HA 0.750 5.090 4.340 0.000 0.000 0.310 13 R C -1.946 174.260 176.300 -0.157 0.000 0.955 13 R CA -0.613 55.393 56.100 -0.157 0.000 0.853 13 R CB 1.233 31.417 30.300 -0.193 0.000 1.171 13 R HN 0.584 nan 8.270 nan 0.000 0.449 14 V N -0.162 119.624 119.914 -0.213 0.000 2.960 14 V HA 0.742 4.862 4.120 0.000 0.000 0.315 14 V C -0.428 175.585 176.094 -0.135 0.000 1.087 14 V CA -0.786 61.431 62.300 -0.140 0.000 0.982 14 V CB 1.974 33.749 31.823 -0.079 0.000 1.039 14 V HN 0.941 nan 8.190 nan 0.000 0.437 15 E N 0.837 120.994 120.200 -0.073 0.000 2.439 15 E HA 0.385 4.735 4.350 0.000 0.000 0.279 15 E C -2.670 173.916 176.600 -0.023 0.000 1.077 15 E CA -1.631 54.748 56.400 -0.035 0.000 0.849 15 E CB 2.216 31.907 29.700 -0.014 0.000 1.408 15 E HN 0.491 nan 8.360 nan 0.000 0.457 16 P HA -0.234 nan 4.420 nan 0.000 0.233 16 P C 0.045 177.336 177.300 -0.014 0.000 0.947 16 P CA 1.230 64.325 63.100 -0.008 0.000 1.064 16 P CB -0.172 31.527 31.700 -0.001 0.000 0.664 17 G N -0.338 108.454 108.800 -0.012 0.000 2.351 17 G HA2 0.527 4.487 3.960 0.000 0.000 0.287 17 G HA3 0.527 4.487 3.960 0.000 0.000 0.287 17 G C -0.233 174.654 174.900 -0.022 0.000 1.159 17 G CA -0.186 44.904 45.100 -0.016 0.000 0.929 17 G HN 0.473 nan 8.290 nan 0.000 0.435 18 L N -0.300 120.905 121.223 -0.030 0.000 2.241 18 L HA 0.650 4.990 4.340 0.000 0.000 0.316 18 L C -0.903 175.932 176.870 -0.057 0.000 0.594 18 L CA -0.929 53.887 54.840 -0.041 0.000 1.185 18 L CB -0.249 41.784 42.059 -0.043 0.000 1.703 18 L HN 0.755 nan 8.230 nan 0.000 0.333 19 K N 0.674 121.025 120.400 -0.083 0.000 5.663 19 K HA 0.031 4.351 4.320 0.000 0.000 0.861 19 K C -0.743 175.771 176.600 -0.144 0.000 2.175 19 K CA 0.770 56.981 56.287 -0.126 0.000 1.596 19 K CB -0.925 31.509 32.500 -0.110 0.000 2.697 19 K HN 0.653 nan 8.250 nan 0.000 0.196 20 L N 3.245 124.344 121.223 -0.206 0.000 2.615 20 L HA 0.417 4.757 4.340 0.000 0.000 0.155 20 L C 1.344 178.042 176.870 -0.287 0.000 1.194 20 L CA 0.186 54.888 54.840 -0.230 0.000 1.826 20 L CB -0.467 41.437 42.059 -0.259 0.000 2.324 20 L HN 0.680 nan 8.230 nan 0.000 0.520 21 R N -0.817 119.418 120.500 -0.441 0.000 2.574 21 R HA 0.459 4.799 4.340 0.000 0.000 0.266 21 R C 0.384 176.485 176.300 -0.333 0.000 1.157 21 R CA 0.289 56.043 56.100 -0.576 0.000 1.187 21 R CB 0.198 29.749 30.300 -1.248 0.000 1.179 21 R HN 0.487 nan 8.270 nan 0.000 0.600 22 V N -4.652 115.184 119.914 -0.131 0.000 3.623 22 V HA 0.274 4.394 4.120 0.000 0.000 0.283 22 V C -1.004 175.158 176.094 0.114 0.000 1.643 22 V CA -0.622 61.652 62.300 -0.044 0.000 1.121 22 V CB -0.247 31.567 31.823 -0.015 0.000 0.933 22 V HN 0.651 nan 8.190 nan 0.000 0.420 23 E N 1.365 121.655 120.200 0.150 0.000 7.494 23 E HA -0.100 4.250 4.350 0.000 0.000 0.356 23 E C -0.261 176.411 176.600 0.120 0.000 0.670 23 E CA 0.466 56.966 56.400 0.167 0.000 1.219 23 E CB -0.338 29.444 29.700 0.137 0.000 0.933 23 E HN 0.616 nan 8.360 nan 0.000 0.264 24 K N 0.821 121.268 120.400 0.077 0.000 2.467 24 K HA -0.142 4.178 4.320 0.000 0.000 0.249 24 K C 0.374 176.964 176.600 -0.016 0.000 1.077 24 K CA 1.096 57.359 56.287 -0.040 0.000 1.115 24 K CB 0.000 32.452 32.500 -0.081 0.000 0.707 24 K HN 0.501 nan 8.250 nan 0.000 0.422 25 L N 1.894 123.077 121.223 -0.067 0.000 2.641 25 L HA 0.107 4.447 4.340 0.000 0.000 0.261 25 L C -0.254 176.635 176.870 0.032 0.000 0.926 25 L CA -0.813 54.041 54.840 0.023 0.000 0.917 25 L CB 2.038 44.157 42.059 0.099 0.000 1.361 25 L HN 0.595 nan 8.230 nan 0.000 0.417 26 D N 2.289 122.704 120.400 0.025 0.000 2.425 26 D HA 0.582 5.222 4.640 0.000 0.000 0.247 26 D C 0.075 176.438 176.300 0.106 0.000 1.147 26 D CA 1.191 55.222 54.000 0.051 0.000 0.879 26 D CB 1.535 42.349 40.800 0.024 0.000 1.179 26 D HN 0.757 nan 8.370 nan 0.000 0.456 27 A N 3.817 126.731 122.820 0.156 0.000 3.921 27 A HA 0.273 4.593 4.320 0.000 0.000 0.080 27 A C -1.116 176.525 177.584 0.096 0.000 1.319 27 A CA -0.505 51.596 52.037 0.107 0.000 1.680 27 A CB 0.373 19.424 19.000 0.085 0.000 1.779 27 A HN 0.532 nan 8.150 nan 0.000 0.798 28 E N -0.602 119.601 120.200 0.005 0.000 2.437 28 E HA 0.422 4.772 4.350 0.000 0.000 0.280 28 E C -2.360 174.123 176.600 -0.195 0.000 1.044 28 E CA -1.150 55.202 56.400 -0.081 0.000 0.826 28 E CB 2.527 32.204 29.700 -0.038 0.000 1.358 28 E HN 0.328 nan 8.360 nan 0.000 0.459 29 P HA -0.050 nan 4.420 nan 0.000 0.222 29 P C 0.724 177.959 177.300 -0.109 0.000 1.153 29 P CA 0.895 63.874 63.100 -0.201 0.000 0.798 29 P CB 0.235 31.836 31.700 -0.165 0.000 0.796 30 G N -0.554 108.200 108.800 -0.077 0.000 3.702 30 G HA2 0.474 4.434 3.960 0.000 0.000 0.288 30 G HA3 0.474 4.434 3.960 0.000 0.000 0.288 30 G C 0.005 174.883 174.900 -0.036 0.000 1.193 30 G CA 0.044 45.115 45.100 -0.048 0.000 0.952 30 G HN 0.437 nan 8.290 nan 0.000 0.544 31 A N 0.215 123.011 122.820 -0.040 0.000 2.353 31 A HA 0.734 5.055 4.320 0.000 0.000 0.299 31 A C 0.133 177.707 177.584 -0.017 0.000 1.089 31 A CA -0.395 51.629 52.037 -0.022 0.000 0.736 31 A CB 1.160 20.152 19.000 -0.014 0.000 1.195 31 A HN 0.081 nan 8.150 nan 0.000 0.447 32 T N 1.522 116.071 114.554 -0.009 0.000 2.898 32 T HA 0.472 4.822 4.350 0.000 0.000 0.301 32 T C 0.365 175.068 174.700 0.006 0.000 1.049 32 T CA 0.231 62.330 62.100 -0.003 0.000 1.095 32 T CB 0.902 69.769 68.868 -0.002 0.000 0.976 32 T HN 1.503 nan 8.240 nan 0.000 0.539 33 V N 0.275 120.196 119.914 0.011 0.000 2.656 33 V HA 0.672 4.792 4.120 0.000 0.000 0.307 33 V C -0.598 175.507 176.094 0.018 0.000 1.051 33 V CA -1.007 61.305 62.300 0.020 0.000 0.893 33 V CB 1.896 33.739 31.823 0.033 0.000 0.999 33 V HN 0.893 nan 8.190 nan 0.000 0.426 34 E N 3.975 124.186 120.200 0.018 0.000 2.175 34 E HA 0.479 4.829 4.350 0.000 0.000 0.278 34 E C -1.122 175.490 176.600 0.020 0.000 0.969 34 E CA -0.903 55.507 56.400 0.016 0.000 0.796 34 E CB 1.650 31.358 29.700 0.013 0.000 1.104 34 E HN 0.748 nan 8.360 nan 0.000 0.395 35 L N 7.399 128.634 121.223 0.020 0.000 2.843 35 L HA 0.229 4.569 4.340 0.000 0.000 0.234 35 L C -1.700 175.181 176.870 0.018 0.000 1.264 35 L CA -1.702 53.152 54.840 0.024 0.000 1.052 35 L CB -0.094 41.983 42.059 0.031 0.000 1.372 35 L HN 0.493 nan 8.230 nan 0.000 0.466 36 P HA -0.198 nan 4.420 nan 0.000 0.219 36 P C 0.842 178.148 177.300 0.011 0.000 1.149 36 P CA 1.092 64.200 63.100 0.012 0.000 0.835 36 P CB -0.160 31.547 31.700 0.011 0.000 0.778 37 V N -1.195 118.726 119.914 0.012 0.000 2.416 37 V HA 0.215 4.335 4.120 0.000 0.000 0.267 37 V C 0.166 176.265 176.094 0.009 0.000 1.007 37 V CA 0.221 62.526 62.300 0.009 0.000 1.102 37 V CB -1.007 30.822 31.823 0.009 0.000 1.035 37 V HN -0.038 nan 8.190 nan 0.000 0.473 38 L N 6.040 127.267 121.223 0.007 0.000 2.482 38 L HA 0.607 4.947 4.340 0.000 0.000 0.263 38 L C -1.402 175.472 176.870 0.008 0.000 0.957 38 L CA -0.677 54.166 54.840 0.006 0.000 0.836 38 L CB 2.210 44.274 42.059 0.008 0.000 1.324 38 L HN 0.516 nan 8.230 nan 0.000 0.406 39 L N 5.540 126.767 121.223 0.007 0.000 2.362 39 L HA 0.639 4.979 4.340 0.000 0.000 0.275 39 L C -0.200 176.690 176.870 0.033 0.000 0.998 39 L CA -0.867 53.983 54.840 0.016 0.000 0.820 39 L CB 1.295 43.360 42.059 0.010 0.000 1.270 39 L HN 0.569 nan 8.230 nan 0.000 0.415 40 L N 1.320 122.574 121.223 0.050 0.000 0.587 40 L HA -0.113 4.227 4.340 0.000 0.000 0.356 40 L C 0.525 177.457 176.870 0.102 0.000 0.981 40 L CA 1.151 56.044 54.840 0.088 0.000 1.223 40 L CB -1.481 40.662 42.059 0.140 0.000 0.020 40 L HN 1.026 nan 8.230 nan 0.000 0.091 41 G N -0.891 107.996 108.800 0.146 0.000 3.003 41 G HA2 0.630 4.590 3.960 0.000 0.000 0.243 41 G HA3 0.630 4.590 3.960 0.000 0.000 0.243 41 G C 0.592 175.629 174.900 0.228 0.000 1.176 41 G CA 0.408 45.599 45.100 0.152 0.000 0.812 41 G HN 1.070 nan 8.290 nan 0.000 0.584 42 G N -0.941 107.953 108.800 0.157 0.000 2.576 42 G HA2 0.197 4.157 3.960 0.000 0.000 0.210 42 G HA3 0.197 4.157 3.960 0.000 0.000 0.210 42 G C 0.770 175.692 174.900 0.036 0.000 1.143 42 G CA 0.453 45.627 45.100 0.125 0.000 0.819 42 G HN 0.358 nan 8.290 nan 0.000 0.534 43 E N 0.761 120.982 120.200 0.035 0.000 2.335 43 E HA 0.186 4.536 4.350 0.000 0.000 0.191 43 E C -0.135 176.470 176.600 0.009 0.000 1.077 43 E CA -0.135 56.272 56.400 0.013 0.000 1.010 43 E CB -0.075 29.634 29.700 0.015 0.000 1.141 43 E HN 0.456 nan 8.360 nan 0.000 0.452 44 K N -1.199 119.209 120.400 0.013 0.000 3.241 44 K HA -0.111 4.209 4.320 0.000 0.000 0.268 44 K C 0.785 177.399 176.600 0.024 0.000 1.180 44 K CA 0.594 56.888 56.287 0.012 0.000 0.801 44 K CB -2.260 30.239 32.500 -0.002 0.000 1.304 44 K HN 0.039 nan 8.250 nan 0.000 0.496 45 T N -0.165 114.413 114.554 0.041 0.000 2.684 45 T HA -0.119 4.231 4.350 0.000 0.000 0.267 45 T C 1.038 175.757 174.700 0.032 0.000 1.036 45 T CA 1.085 63.208 62.100 0.039 0.000 1.148 45 T CB -0.083 68.816 68.868 0.051 0.000 0.863 45 T HN 0.610 nan 8.240 nan 0.000 0.436 46 V N 2.518 122.455 119.914 0.038 0.000 4.079 46 V HA -0.160 3.960 4.120 0.000 0.000 0.492 46 V C 0.297 176.405 176.094 0.024 0.000 0.683 46 V CA -0.061 62.257 62.300 0.030 0.000 1.948 46 V CB -0.746 31.089 31.823 0.021 0.000 2.331 46 V HN 0.496 nan 8.190 nan 0.000 0.505 47 V N 6.558 126.487 119.914 0.025 0.000 2.180 47 V HA 0.502 4.622 4.120 0.000 0.000 0.238 47 V C 1.919 178.021 176.094 0.013 0.000 1.337 47 V CA 0.586 62.896 62.300 0.018 0.000 1.338 47 V CB -0.316 31.517 31.823 0.016 0.000 1.431 47 V HN 1.625 nan 8.190 nan 0.000 0.498 48 G N 5.071 113.879 108.800 0.012 0.000 2.783 48 G HA2 -0.332 3.628 3.960 0.000 0.000 0.225 48 G HA3 -0.332 3.628 3.960 0.000 0.000 0.225 48 G C 0.826 175.730 174.900 0.007 0.000 1.191 48 G CA 1.970 47.076 45.100 0.009 0.000 0.774 48 G HN 1.008 nan 8.290 nan 0.000 0.632 49 T N -2.462 112.095 114.554 0.007 0.000 2.855 49 T HA 0.572 4.922 4.350 0.000 0.000 0.275 49 T C -1.241 173.462 174.700 0.005 0.000 1.022 49 T CA -0.635 61.468 62.100 0.005 0.000 0.977 49 T CB 1.056 69.927 68.868 0.004 0.000 1.559 49 T HN 0.019 nan 8.240 nan 0.000 0.600 50 P HA -0.184 nan 4.420 nan 0.000 0.216 50 P C 0.948 178.250 177.300 0.004 0.000 0.860 50 P CA 1.253 64.354 63.100 0.002 0.000 1.042 50 P CB -0.450 31.250 31.700 0.001 0.000 0.716 51 V N -2.473 117.444 119.914 0.005 0.000 5.444 51 V HA 0.314 4.434 4.120 0.000 0.000 0.274 51 V C 0.893 176.992 176.094 0.009 0.000 1.471 51 V CA -0.206 62.098 62.300 0.007 0.000 0.701 51 V CB 0.478 32.305 31.823 0.006 0.000 1.362 51 V HN -0.029 nan 8.190 nan 0.000 0.406 52 V N -0.153 119.767 119.914 0.010 0.000 2.793 52 V HA 0.294 4.414 4.120 0.000 0.000 0.361 52 V C 0.895 176.996 176.094 0.011 0.000 1.298 52 V CA 0.265 62.572 62.300 0.012 0.000 1.343 52 V CB -0.787 31.045 31.823 0.016 0.000 1.410 52 V HN 0.849 nan 8.190 nan 0.000 0.656 53 E N 1.928 122.133 120.200 0.009 0.000 2.917 53 E HA -0.332 4.018 4.350 0.000 0.000 0.214 53 E C 1.379 177.984 176.600 0.008 0.000 0.927 53 E CA 2.129 58.534 56.400 0.008 0.000 1.634 53 E CB -0.909 28.795 29.700 0.007 0.000 1.587 53 E HN 0.806 nan 8.360 nan 0.000 0.442 54 G N 0.672 109.478 108.800 0.009 0.000 3.197 54 G HA2 0.383 4.343 3.960 0.000 0.000 0.257 54 G HA3 0.383 4.343 3.960 0.000 0.000 0.257 54 G C -0.537 174.369 174.900 0.010 0.000 0.835 54 G CA 0.460 45.566 45.100 0.009 0.000 2.001 54 G HN 0.490 nan 8.290 nan 0.000 0.625 55 A N 0.019 122.845 122.820 0.011 0.000 2.601 55 A HA 0.929 5.249 4.320 0.000 0.000 0.291 55 A C -0.217 177.374 177.584 0.011 0.000 1.075 55 A CA 0.099 52.143 52.037 0.012 0.000 0.671 55 A CB 1.231 20.239 19.000 0.014 0.000 1.277 55 A HN 1.780 nan 8.150 nan 0.000 0.417 56 S N -1.485 114.222 115.700 0.011 0.000 2.655 56 S HA 0.685 5.155 4.470 0.000 0.000 0.263 56 S C -1.695 172.911 174.600 0.010 0.000 1.091 56 S CA -0.041 58.165 58.200 0.011 0.000 0.865 56 S CB 0.571 63.777 63.200 0.010 0.000 1.146 56 S HN 2.356 nan 8.310 nan 0.000 0.482 57 V N 0.868 120.788 119.914 0.009 0.000 2.851 57 V HA 0.674 4.794 4.120 0.000 0.000 0.307 57 V C -0.739 175.359 176.094 0.007 0.000 1.129 57 V CA -0.483 61.821 62.300 0.007 0.000 0.932 57 V CB 1.706 33.531 31.823 0.004 0.000 1.024 57 V HN 1.129 nan 8.190 nan 0.000 0.426 58 V N 4.628 124.545 119.914 0.005 0.000 3.185 58 V HA 0.863 4.983 4.120 0.000 0.000 0.305 58 V C 0.549 176.644 176.094 0.003 0.000 1.090 58 V CA 0.603 62.905 62.300 0.004 0.000 1.107 58 V CB 1.377 33.202 31.823 0.003 0.000 1.061 58 V HN 1.675 nan 8.190 nan 0.000 0.480 59 A N 2.443 125.265 122.820 0.003 0.000 2.541 59 A HA 0.499 4.819 4.320 0.000 0.000 0.312 59 A C -0.882 176.703 177.584 0.002 0.000 1.025 59 A CA -0.602 51.436 52.037 0.001 0.000 0.887 59 A CB 0.648 19.651 19.000 0.005 0.000 1.189 59 A HN 0.821 nan 8.150 nan 0.000 0.377 60 E N 1.420 121.618 120.200 -0.004 0.000 2.214 60 E HA 0.632 4.982 4.350 0.000 0.000 0.274 60 E C 0.018 176.612 176.600 -0.010 0.000 0.977 60 E CA -0.674 55.722 56.400 -0.008 0.000 0.827 60 E CB 1.804 31.497 29.700 -0.012 0.000 1.130 60 E HN 1.447 nan 8.360 nan 0.000 0.394 61 V N 3.488 123.390 119.914 -0.021 0.000 2.583 61 V HA 0.144 4.264 4.120 0.000 0.000 0.287 61 V C 0.482 176.549 176.094 -0.046 0.000 1.051 61 V CA -0.427 61.853 62.300 -0.033 0.000 1.010 61 V CB 1.081 32.857 31.823 -0.078 0.000 0.988 61 V HN 0.769 nan 8.190 nan 0.000 0.478 62 L N 4.482 125.690 121.223 -0.026 0.000 2.592 62 L HA 0.458 4.798 4.340 0.000 0.000 0.227 62 L C 1.081 177.928 176.870 -0.039 0.000 1.127 62 L CA 1.311 56.138 54.840 -0.022 0.000 0.884 62 L CB -0.683 41.379 42.059 0.005 0.000 1.065 62 L HN 1.275 nan 8.230 nan 0.000 0.457 63 G N -0.286 108.461 108.800 -0.089 0.000 3.226 63 G HA2 -0.126 3.834 3.960 0.000 0.000 0.685 63 G HA3 -0.126 3.834 3.960 0.000 0.000 0.685 63 G C -0.073 174.781 174.900 -0.077 0.000 1.207 63 G CA -0.860 44.158 45.100 -0.137 0.000 0.877 63 G HN 0.162 nan 8.290 nan 0.000 0.585 64 H N 0.325 119.363 119.070 -0.054 0.000 1.879 64 H HA 0.595 5.151 4.556 0.000 0.000 0.344 64 H C 1.441 176.631 175.328 -0.231 0.000 2.156 64 H CA 1.459 57.436 56.048 -0.118 0.000 1.327 64 H CB 0.152 29.855 29.762 -0.099 0.000 1.598 64 H HN 1.868 nan 8.280 nan 0.000 0.459 65 G N -1.287 107.405 108.800 -0.180 0.000 2.513 65 G HA2 0.291 4.252 3.960 0.000 0.000 0.182 65 G HA3 0.291 4.252 3.960 0.000 0.000 0.182 65 G C -1.183 173.483 174.900 -0.390 0.000 1.190 65 G CA -0.614 44.298 45.100 -0.313 0.000 0.987 65 G HN 0.542 nan 8.290 nan 0.000 0.479 66 R N 0.082 120.333 120.500 -0.415 0.000 2.745 66 R HA 0.496 4.836 4.340 0.000 0.000 0.290 66 R C 0.577 176.796 176.300 -0.133 0.000 1.260 66 R CA 0.133 56.074 56.100 -0.266 0.000 1.045 66 R CB 0.818 31.027 30.300 -0.150 0.000 1.257 66 R HN 1.256 nan 8.270 nan 0.000 0.400 67 G N 2.254 111.068 108.800 0.023 0.000 2.714 67 G HA2 -0.113 3.847 3.960 0.000 0.000 0.278 67 G HA3 -0.113 3.847 3.960 0.000 0.000 0.278 67 G C -0.190 174.752 174.900 0.071 0.000 1.288 67 G CA -0.183 45.066 45.100 0.247 0.000 1.027 67 G HN 0.401 nan 8.290 nan 0.000 0.607 68 K N -0.576 119.866 120.400 0.071 0.000 2.219 68 K HA 0.258 4.578 4.320 0.000 0.000 0.258 68 K C 0.418 177.020 176.600 0.004 0.000 1.008 68 K CA -0.224 56.081 56.287 0.030 0.000 0.928 68 K CB 0.700 33.222 32.500 0.036 0.000 0.983 68 K HN 0.425 nan 8.250 nan 0.000 0.484 69 K N 3.102 123.504 120.400 0.003 0.000 2.172 69 K HA 0.315 4.635 4.320 0.000 0.000 0.276 69 K C -0.514 176.116 176.600 0.049 0.000 1.013 69 K CA -0.436 55.855 56.287 0.007 0.000 0.913 69 K CB 0.469 32.970 32.500 0.003 0.000 1.055 69 K HN 0.530 nan 8.250 nan 0.000 0.461 70 I N 3.220 123.850 120.570 0.100 0.000 3.076 70 I HA 0.439 4.609 4.170 0.000 0.000 0.313 70 I C -0.501 175.671 176.117 0.092 0.000 1.053 70 I CA -1.348 60.015 61.300 0.105 0.000 1.048 70 I CB 1.289 39.381 38.000 0.153 0.000 1.264 70 I HN 0.454 nan 8.210 nan 0.000 0.498 71 L N 2.791 124.051 121.223 0.062 0.000 2.439 71 L HA 0.458 4.798 4.340 0.000 0.000 0.270 71 L C -0.916 175.973 176.870 0.032 0.000 0.972 71 L CA -0.793 54.074 54.840 0.045 0.000 0.836 71 L CB 2.031 44.106 42.059 0.027 0.000 1.255 71 L HN 0.387 nan 8.230 nan 0.000 0.404 72 V N 0.788 120.719 119.914 0.028 0.000 2.439 72 V HA 0.562 4.682 4.120 0.000 0.000 0.282 72 V C 0.274 176.380 176.094 0.019 0.000 1.039 72 V CA -0.302 62.010 62.300 0.020 0.000 0.913 72 V CB 1.404 33.233 31.823 0.010 0.000 0.983 72 V HN 0.775 nan 8.190 nan 0.000 0.460 73 S N 3.410 119.127 115.700 0.028 0.000 2.327 73 S HA 0.355 4.825 4.470 0.000 0.000 0.203 73 S C 0.115 174.767 174.600 0.087 0.000 1.326 73 S CA -0.756 57.462 58.200 0.030 0.000 1.248 73 S CB -0.415 62.788 63.200 0.005 0.000 1.199 73 S HN 0.850 nan 8.310 nan 0.000 0.422 74 K N 1.817 122.270 120.400 0.089 0.000 2.451 74 K HA 0.303 4.623 4.320 0.000 0.000 0.280 74 K C -0.501 176.228 176.600 0.215 0.000 1.020 74 K CA 0.279 56.652 56.287 0.143 0.000 1.008 74 K CB 0.190 32.765 32.500 0.125 0.000 0.917 74 K HN 0.521 nan 8.250 nan 0.000 0.478 75 F N 0.821 120.818 119.950 0.078 0.000 2.650 75 F HA 0.365 4.892 4.527 0.000 0.000 0.310 75 F C -1.741 174.162 175.800 0.172 0.000 1.112 75 F CA -1.031 57.034 58.000 0.108 0.000 0.986 75 F CB 1.386 40.387 39.000 0.000 0.000 1.285 75 F HN 0.204 nan 8.300 nan 0.000 0.440 76 K N 4.237 124.394 120.400 -0.404 0.000 2.307 76 K HA 0.753 5.073 4.320 0.000 0.000 0.263 76 K C -0.339 175.815 176.600 -0.744 0.000 0.973 76 K CA -0.929 55.009 56.287 -0.582 0.000 0.846 76 K CB 1.918 34.290 32.500 -0.214 0.000 1.100 76 K HN 0.874 nan 8.250 nan 0.000 0.438 77 A N 3.033 125.347 122.820 -0.843 0.000 2.483 77 A HA 0.104 4.424 4.320 0.000 0.000 0.238 77 A C -0.193 177.343 177.584 -0.080 0.000 1.070 77 A CA 0.248 52.113 52.037 -0.286 0.000 0.770 77 A CB -0.122 18.831 19.000 -0.079 0.000 1.008 77 A HN 0.898 nan 8.150 nan 0.000 0.497 78 K N 0.057 120.484 120.400 0.044 0.000 3.241 78 K HA -0.101 4.219 4.320 0.000 0.000 0.270 78 K C -0.115 176.502 176.600 0.029 0.000 1.118 78 K CA 0.621 56.930 56.287 0.037 0.000 0.792 78 K CB -1.566 30.939 32.500 0.008 0.000 1.283 78 K HN 0.717 nan 8.250 nan 0.000 0.480 79 V N -0.950 119.008 119.914 0.072 0.000 3.524 79 V HA -0.042 4.078 4.120 0.000 0.000 0.257 79 V C 0.498 176.676 176.094 0.140 0.000 1.775 79 V CA 0.412 62.760 62.300 0.079 0.000 1.072 79 V CB 0.514 32.370 31.823 0.056 0.000 0.940 79 V HN 0.521 nan 8.190 nan 0.000 0.357 80 Q N -0.252 119.655 119.800 0.178 0.000 2.487 80 Q HA -0.260 4.080 4.340 0.000 0.000 0.279 80 Q C -0.409 175.722 176.000 0.217 0.000 1.228 80 Q CA 1.083 56.993 55.803 0.179 0.000 0.873 80 Q CB -1.410 27.395 28.738 0.110 0.000 1.260 80 Q HN 0.824 nan 8.270 nan 0.000 0.471 81 Y N 0.063 120.445 120.300 0.137 0.000 2.356 81 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 81 Y C -0.447 175.577 175.900 0.206 0.000 0.958 81 Y CA -0.810 57.359 58.100 0.116 0.000 1.196 81 Y CB 0.768 39.260 38.460 0.054 0.000 1.137 81 Y HN -0.021 nan 8.280 nan 0.000 0.485 82 R N 4.716 124.983 120.500 -0.389 0.000 2.628 82 R HA 0.617 4.957 4.340 0.000 0.000 0.288 82 R C -1.109 174.934 176.300 -0.429 0.000 0.980 82 R CA -0.926 54.990 56.100 -0.307 0.000 0.891 82 R CB 1.504 31.743 30.300 -0.102 0.000 1.188 82 R HN 0.589 nan 8.270 nan 0.000 0.450 83 R N 1.321 121.629 120.500 -0.320 0.000 2.888 83 R HA 0.630 4.970 4.340 0.000 0.000 0.266 83 R C -0.977 175.271 176.300 -0.085 0.000 1.020 83 R CA -0.992 54.989 56.100 -0.199 0.000 0.963 83 R CB 2.166 32.367 30.300 -0.164 0.000 1.197 83 R HN 0.547 nan 8.270 nan 0.000 0.481 84 K N 1.125 121.494 120.400 -0.051 0.000 2.561 84 K HA 0.348 4.668 4.320 0.000 0.000 0.254 84 K C -1.296 175.301 176.600 -0.006 0.000 0.942 84 K CA -0.414 55.858 56.287 -0.025 0.000 0.818 84 K CB 2.154 34.633 32.500 -0.035 0.000 1.306 84 K HN 0.436 nan 8.250 nan 0.000 0.435 85 K N 0.439 120.845 120.400 0.010 0.000 2.346 85 K HA 0.617 4.937 4.320 0.000 0.000 0.238 85 K C -0.733 175.891 176.600 0.041 0.000 1.039 85 K CA -1.201 55.101 56.287 0.026 0.000 0.861 85 K CB 2.061 34.583 32.500 0.036 0.000 1.278 85 K HN 0.666 nan 8.250 nan 0.000 0.460 86 G N 1.068 109.901 108.800 0.056 0.000 2.782 86 G HA2 0.258 4.218 3.960 0.000 0.000 0.289 86 G HA3 0.258 4.218 3.960 0.000 0.000 0.289 86 G C -1.850 173.111 174.900 0.102 0.000 1.463 86 G CA -0.154 44.983 45.100 0.061 0.000 1.019 86 G HN 0.540 nan 8.290 nan 0.000 0.536 87 H N 2.499 121.576 119.070 0.012 0.000 2.541 87 H HA 0.555 5.111 4.556 0.000 0.000 0.316 87 H C -0.211 175.130 175.328 0.021 0.000 1.043 87 H CA -0.743 55.315 56.048 0.016 0.000 1.232 87 H CB 0.875 30.649 29.762 0.020 0.000 1.406 87 H HN 0.231 nan 8.280 nan 0.000 0.469 88 R N 4.547 124.811 120.500 -0.393 0.000 2.320 88 R HA 0.129 4.469 4.340 0.000 0.000 0.319 88 R C -0.472 175.573 176.300 -0.425 0.000 0.969 88 R CA -0.866 55.047 56.100 -0.312 0.000 0.857 88 R CB 1.350 31.562 30.300 -0.145 0.000 1.160 88 R HN 0.711 nan 8.270 nan 0.000 0.491 89 Q N 3.708 123.266 119.800 -0.402 0.000 2.364 89 Q HA 0.062 4.402 4.340 0.000 0.000 0.263 89 Q C -2.133 173.878 176.000 0.018 0.000 1.276 89 Q CA -1.149 54.556 55.803 -0.164 0.000 0.923 89 Q CB 0.137 28.897 28.738 0.038 0.000 1.477 89 Q HN 0.232 nan 8.270 nan 0.000 0.484 90 P HA 0.072 nan 4.420 nan 0.000 0.271 90 P C -1.009 176.321 177.300 0.050 0.000 1.216 90 P CA 0.174 63.230 63.100 -0.074 0.000 0.776 90 P CB 0.451 32.103 31.700 -0.080 0.000 0.881 91 Y N -0.846 119.438 120.300 -0.028 0.000 2.982 91 Y HA 0.792 5.342 4.550 0.000 0.000 0.312 91 Y C -1.258 174.658 175.900 0.027 0.000 1.601 91 Y CA -1.016 57.079 58.100 -0.008 0.000 1.092 91 Y CB 0.305 38.767 38.460 0.003 0.000 1.918 91 Y HN 0.419 nan 8.280 nan 0.000 0.425 92 T N -1.502 113.351 114.554 0.498 0.000 2.993 92 T HA 0.536 4.886 4.350 0.000 0.000 0.312 92 T C -1.459 173.496 174.700 0.424 0.000 1.115 92 T CA -0.840 61.511 62.100 0.418 0.000 1.027 92 T CB 1.988 71.095 68.868 0.400 0.000 1.116 92 T HN 0.698 nan 8.240 nan 0.000 0.464 93 E N 2.033 122.417 120.200 0.306 0.000 2.283 93 E HA 0.562 4.912 4.350 0.000 0.000 0.278 93 E C -0.510 176.132 176.600 0.070 0.000 1.027 93 E CA -0.676 55.828 56.400 0.173 0.000 0.843 93 E CB 1.364 31.157 29.700 0.155 0.000 1.062 93 E HN 0.474 nan 8.360 nan 0.000 0.401 94 L N 3.112 124.343 121.223 0.013 0.000 2.303 94 L HA 0.609 4.949 4.340 0.000 0.000 0.266 94 L C -0.735 176.121 176.870 -0.023 0.000 1.011 94 L CA -1.101 53.735 54.840 -0.006 0.000 0.818 94 L CB 1.570 43.619 42.059 -0.017 0.000 1.326 94 L HN 0.408 nan 8.230 nan 0.000 0.435 95 L N 2.510 123.722 121.223 -0.018 0.000 2.409 95 L HA 0.495 4.835 4.340 0.000 0.000 0.272 95 L C -1.151 175.707 176.870 -0.019 0.000 0.980 95 L CA -0.705 54.123 54.840 -0.020 0.000 0.826 95 L CB 1.847 43.897 42.059 -0.015 0.000 1.268 95 L HN 0.392 nan 8.230 nan 0.000 0.407 96 I N 5.148 125.705 120.570 -0.023 0.000 2.269 96 I HA 0.244 4.414 4.170 0.000 0.000 0.293 96 I C 0.818 176.928 176.117 -0.013 0.000 1.106 96 I CA -0.343 60.945 61.300 -0.020 0.000 1.248 96 I CB 0.336 38.319 38.000 -0.028 0.000 1.444 96 I HN 0.713 nan 8.210 nan 0.000 0.497 97 K N 5.528 125.923 120.400 -0.008 0.000 1.997 97 K HA -0.015 4.305 4.320 0.000 0.000 0.219 97 K C 0.615 177.214 176.600 -0.003 0.000 1.023 97 K CA 0.914 57.198 56.287 -0.005 0.000 1.003 97 K CB -0.015 32.483 32.500 -0.003 0.000 0.842 97 K HN 0.730 nan 8.250 nan 0.000 0.445 98 E N 1.316 121.516 120.200 -0.000 0.000 2.263 98 E HA 0.351 4.701 4.350 0.000 0.000 0.264 98 E C -0.166 176.436 176.600 0.003 0.000 0.923 98 E CA -0.686 55.715 56.400 0.003 0.000 0.802 98 E CB 1.409 31.112 29.700 0.005 0.000 1.228 98 E HN 0.195 nan 8.360 nan 0.000 0.417 99 I N 0.176 120.750 120.570 0.007 0.000 2.692 99 I HA 0.271 4.441 4.170 0.000 0.000 0.285 99 I C -0.189 175.936 176.117 0.013 0.000 1.191 99 I CA -0.891 60.414 61.300 0.008 0.000 1.128 99 I CB -0.427 37.578 38.000 0.008 0.000 1.585 99 I HN 0.579 nan 8.210 nan 0.000 0.558 100 R N 1.961 122.468 120.500 0.011 0.000 2.288 100 R HA 0.613 4.953 4.340 0.000 0.000 0.330 100 R C 0.180 176.489 176.300 0.014 0.000 1.069 100 R CA -0.209 55.898 56.100 0.013 0.000 0.941 100 R CB 0.532 30.838 30.300 0.010 0.000 0.998 100 R HN 0.504 nan 8.270 nan 0.000 0.452 101 G N 0.000 108.810 108.800 0.017 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.111 45.100 0.018 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925