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 1vs6_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 A N -0.190 122.629 122.820 -0.001 0.000 1.935 2 A HA 0.291 4.611 4.320 -0.000 0.000 0.214 2 A C 1.503 179.083 177.584 -0.007 0.000 1.178 2 A CA 2.229 54.264 52.037 -0.004 0.000 0.640 2 A CB -0.331 18.668 19.000 -0.001 0.000 0.825 2 A HN 0.902 nan 8.150 nan 0.000 0.447 3 K N -1.263 119.135 120.400 -0.003 0.000 10.341 3 K HA -0.260 4.060 4.320 -0.000 0.000 0.518 3 K C 0.302 176.896 176.600 -0.009 0.000 0.380 3 K CA 1.979 58.263 56.287 -0.004 0.000 1.946 3 K CB -2.319 30.173 32.500 -0.013 0.000 0.755 3 K HN 0.482 nan 8.250 nan 0.000 1.155 4 I N 3.230 123.788 120.570 -0.020 0.000 3.269 4 I HA -0.195 3.975 4.170 -0.000 0.000 0.290 4 I C 1.264 177.380 176.117 -0.002 0.000 1.217 4 I CA 0.454 61.743 61.300 -0.019 0.000 1.384 4 I CB -0.512 37.478 38.000 -0.018 0.000 1.476 4 I HN 0.242 nan 8.210 nan 0.000 0.566 5 R N 6.210 126.713 120.500 0.005 0.000 2.584 5 R HA 0.385 4.725 4.340 -0.000 0.000 0.253 5 R C 0.464 176.773 176.300 0.014 0.000 1.251 5 R CA -0.634 55.473 56.100 0.012 0.000 1.129 5 R CB 0.694 31.004 30.300 0.017 0.000 1.239 5 R HN 0.491 nan 8.270 nan 0.000 0.595 6 R N 0.154 120.663 120.500 0.015 0.000 2.774 6 R HA -0.033 4.307 4.340 -0.000 0.000 0.269 6 R C 0.103 176.415 176.300 0.019 0.000 1.068 6 R CA 1.032 57.141 56.100 0.015 0.000 1.180 6 R CB 0.115 30.423 30.300 0.013 0.000 1.077 6 R HN 0.938 nan 8.270 nan 0.000 0.513 7 D N -0.530 119.882 120.400 0.020 0.000 2.921 7 D HA -0.229 4.411 4.640 -0.000 0.000 0.202 7 D C -0.346 175.972 176.300 0.031 0.000 1.082 7 D CA 1.418 55.432 54.000 0.022 0.000 1.014 7 D CB -0.466 40.344 40.800 0.017 0.000 1.120 7 D HN 0.538 nan 8.370 nan 0.000 0.416 8 D N 1.351 121.770 120.400 0.033 0.000 2.422 8 D HA -0.064 4.576 4.640 -0.000 0.000 0.263 8 D C -0.198 176.133 176.300 0.052 0.000 1.334 8 D CA 0.315 54.341 54.000 0.043 0.000 1.105 8 D CB -0.066 40.751 40.800 0.028 0.000 1.107 8 D HN 0.346 nan 8.370 nan 0.000 0.522 9 E N 3.177 123.415 120.200 0.063 0.000 2.463 9 E HA 0.019 4.369 4.350 -0.000 0.000 0.248 9 E C 0.074 176.757 176.600 0.138 0.000 1.106 9 E CA -0.028 56.425 56.400 0.088 0.000 0.946 9 E CB 0.548 30.298 29.700 0.083 0.000 0.971 9 E HN 0.302 nan 8.360 nan 0.000 0.478 10 V N 2.323 122.314 119.914 0.129 0.000 3.285 10 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 10 V C -0.037 176.136 176.094 0.132 0.000 1.247 10 V CA -0.922 61.466 62.300 0.147 0.000 1.035 10 V CB 1.649 33.515 31.823 0.071 0.000 1.223 10 V HN 0.418 nan 8.190 nan 0.000 0.475 11 I N -0.179 120.426 120.570 0.058 0.000 2.934 11 I HA 0.507 4.677 4.170 -0.000 0.000 0.306 11 I C -0.374 175.721 176.117 -0.036 0.000 1.110 11 I CA -0.842 60.434 61.300 -0.040 0.000 1.019 11 I CB 2.021 39.901 38.000 -0.201 0.000 1.227 11 I HN 0.476 nan 8.210 nan 0.000 0.434 12 V N 4.784 124.669 119.914 -0.050 0.000 2.583 12 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 12 V C 0.394 176.462 176.094 -0.042 0.000 1.051 12 V CA -0.052 62.227 62.300 -0.036 0.000 1.010 12 V CB 1.571 33.375 31.823 -0.031 0.000 0.988 12 V HN 0.497 nan 8.190 nan 0.000 0.478 13 L N 2.763 123.969 121.223 -0.028 0.000 2.348 13 L HA 0.531 4.871 4.340 -0.000 0.000 0.258 13 L C 1.481 178.339 176.870 -0.019 0.000 1.208 13 L CA 0.091 54.916 54.840 -0.026 0.000 1.241 13 L CB 1.929 43.976 42.059 -0.020 0.000 1.742 13 L HN 0.825 nan 8.230 nan 0.000 0.544 14 T N -0.737 113.808 114.554 -0.015 0.000 13.179 14 T HA -0.250 4.100 4.350 -0.000 0.000 0.419 14 T C 0.132 174.824 174.700 -0.012 0.000 1.441 14 T CA 1.471 63.564 62.100 -0.012 0.000 2.363 14 T CB -1.602 67.260 68.868 -0.009 0.000 2.812 14 T HN 1.090 nan 8.240 nan 0.000 0.639 15 G N -0.336 108.456 108.800 -0.013 0.000 2.561 15 G HA2 0.583 4.543 3.960 -0.000 0.000 0.310 15 G HA3 0.583 4.543 3.960 -0.000 0.000 0.310 15 G C -0.275 174.617 174.900 -0.013 0.000 1.292 15 G CA 0.600 45.693 45.100 -0.013 0.000 0.811 15 G HN 0.743 nan 8.290 nan 0.000 0.482 16 K N -1.669 118.724 120.400 -0.012 0.000 2.679 16 K HA -0.254 4.066 4.320 -0.000 0.000 0.152 16 K C 1.433 178.024 176.600 -0.014 0.000 1.072 16 K CA 2.584 58.864 56.287 -0.011 0.000 0.373 16 K CB -1.639 30.856 32.500 -0.009 0.000 0.710 16 K HN 0.542 nan 8.250 nan 0.000 0.730 17 D N 1.130 121.521 120.400 -0.014 0.000 2.182 17 D HA -0.042 4.598 4.640 -0.000 0.000 0.193 17 D C -0.094 176.193 176.300 -0.023 0.000 0.999 17 D CA 2.350 56.340 54.000 -0.017 0.000 0.850 17 D CB -0.131 40.660 40.800 -0.016 0.000 0.994 17 D HN 0.470 nan 8.370 nan 0.000 0.450 18 K N -2.675 117.709 120.400 -0.027 0.000 2.598 18 K HA -0.123 4.197 4.320 -0.000 0.000 0.593 18 K C 0.624 177.194 176.600 -0.049 0.000 2.574 18 K CA 0.374 56.639 56.287 -0.037 0.000 1.992 18 K CB -0.638 31.843 32.500 -0.032 0.000 2.737 18 K HN 0.550 nan 8.250 nan 0.000 0.172 19 G N 1.660 110.418 108.800 -0.069 0.000 2.390 19 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.299 19 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.299 19 G C -0.346 174.501 174.900 -0.089 0.000 1.002 19 G CA 1.437 46.482 45.100 -0.093 0.000 0.979 19 G HN 0.391 nan 8.290 nan 0.000 0.513 20 K N -1.088 119.263 120.400 -0.081 0.000 2.340 20 K HA 0.507 4.827 4.320 -0.000 0.000 0.244 20 K C 1.349 177.915 176.600 -0.055 0.000 0.973 20 K CA -1.102 55.151 56.287 -0.057 0.000 0.828 20 K CB 1.793 34.273 32.500 -0.032 0.000 1.226 20 K HN 0.162 nan 8.250 nan 0.000 0.437 21 R N 0.662 121.149 120.500 -0.021 0.000 1.240 21 R HA 0.109 4.449 4.340 -0.000 0.000 0.091 21 R C 0.239 176.561 176.300 0.037 0.000 0.586 21 R CA 0.686 56.801 56.100 0.024 0.000 1.956 21 R CB -0.615 29.714 30.300 0.048 0.000 0.524 21 R HN 0.878 nan 8.270 nan 0.000 0.749 22 G N 1.524 110.349 108.800 0.041 0.000 2.981 22 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 22 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 22 G C -0.585 174.347 174.900 0.053 0.000 1.068 22 G CA 0.159 45.281 45.100 0.037 0.000 0.806 22 G HN 0.586 nan 8.290 nan 0.000 0.568 23 K N 0.758 121.184 120.400 0.043 0.000 1.857 23 K HA 0.847 5.167 4.320 -0.000 0.000 0.252 23 K C 1.583 178.202 176.600 0.032 0.000 0.924 23 K CA -0.137 56.177 56.287 0.045 0.000 0.788 23 K CB 0.352 32.880 32.500 0.046 0.000 1.861 23 K HN 1.423 nan 8.250 nan 0.000 0.658 24 V N -0.940 118.991 119.914 0.028 0.000 0.650 24 V HA -0.515 3.605 4.120 -0.000 0.000 0.092 24 V C 0.340 176.446 176.094 0.019 0.000 1.318 24 V CA 2.670 64.982 62.300 0.021 0.000 3.227 24 V CB -2.677 29.157 31.823 0.017 0.000 0.465 24 V HN 1.041 nan 8.190 nan 0.000 0.461 25 K N -1.391 119.020 120.400 0.018 0.000 1.129 25 K HA -0.236 4.084 4.320 -0.000 0.000 0.768 25 K C 0.018 176.625 176.600 0.013 0.000 1.987 25 K CA 1.318 57.614 56.287 0.015 0.000 1.235 25 K CB -0.889 31.620 32.500 0.015 0.000 2.286 25 K HN 0.809 nan 8.250 nan 0.000 0.408 26 N N -0.585 118.121 118.700 0.011 0.000 2.598 26 N HA 0.212 4.952 4.740 -0.000 0.000 0.295 26 N C -1.399 174.116 175.510 0.009 0.000 1.729 26 N CA -0.088 52.968 53.050 0.010 0.000 0.877 26 N CB 1.099 39.593 38.487 0.010 0.000 1.405 26 N HN 0.472 nan 8.380 nan 0.000 0.491 27 V N 1.016 120.935 119.914 0.008 0.000 2.953 27 V HA 0.138 4.258 4.120 -0.000 0.000 0.304 27 V C -0.359 175.738 176.094 0.006 0.000 1.138 27 V CA 0.744 63.048 62.300 0.006 0.000 1.266 27 V CB 0.243 32.069 31.823 0.005 0.000 0.923 27 V HN 0.277 nan 8.190 nan 0.000 0.505 28 L N 4.892 126.118 121.223 0.005 0.000 2.513 28 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 28 L C -0.050 176.822 176.870 0.004 0.000 0.945 28 L CA -0.626 54.217 54.840 0.005 0.000 0.848 28 L CB 2.409 44.471 42.059 0.005 0.000 1.334 28 L HN 0.538 nan 8.230 nan 0.000 0.407 29 S N 0.924 116.626 115.700 0.004 0.000 2.571 29 S HA 0.042 4.512 4.470 -0.000 0.000 0.297 29 S C 0.886 175.487 174.600 0.003 0.000 1.234 29 S CA 0.389 58.591 58.200 0.003 0.000 1.120 29 S CB 0.404 63.606 63.200 0.003 0.000 0.923 29 S HN 0.791 nan 8.310 nan 0.000 0.504 30 S N 0.750 116.451 115.700 0.002 0.000 2.981 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.274 30 S C 1.183 175.784 174.600 0.002 0.000 1.297 30 S CA 1.047 59.248 58.200 0.002 0.000 1.266 30 S CB -1.582 61.618 63.200 0.002 0.000 1.542 30 S HN 0.996 nan 8.310 nan 0.000 0.674 31 G N 1.288 110.090 108.800 0.003 0.000 3.311 31 G HA2 0.536 4.496 3.960 -0.000 0.000 0.169 31 G HA3 0.536 4.496 3.960 -0.000 0.000 0.169 31 G C -0.080 174.822 174.900 0.004 0.000 1.852 31 G CA 0.444 45.547 45.100 0.004 0.000 1.010 31 G HN 0.678 nan 8.290 nan 0.000 0.530 32 K N -2.562 117.841 120.400 0.005 0.000 2.466 32 K HA 0.643 4.963 4.320 -0.000 0.000 0.277 32 K C -1.987 174.616 176.600 0.005 0.000 1.039 32 K CA -0.849 55.441 56.287 0.005 0.000 0.904 32 K CB 1.976 34.479 32.500 0.006 0.000 1.506 32 K HN 0.186 nan 8.250 nan 0.000 0.441 33 V N 2.289 122.206 119.914 0.005 0.000 2.340 33 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 33 V C 1.094 177.192 176.094 0.007 0.000 1.017 33 V CA -0.659 61.645 62.300 0.006 0.000 0.820 33 V CB 0.495 32.321 31.823 0.005 0.000 1.028 33 V HN 0.761 nan 8.190 nan 0.000 0.436 34 I N 2.752 123.327 120.570 0.008 0.000 2.090 34 I HA -0.121 4.049 4.170 -0.000 0.000 0.236 34 I C 1.534 177.657 176.117 0.009 0.000 1.064 34 I CA 1.367 62.672 61.300 0.009 0.000 1.324 34 I CB -0.041 37.965 38.000 0.010 0.000 1.044 34 I HN 0.547 nan 8.210 nan 0.000 0.399 35 V N -0.597 119.323 119.914 0.011 0.000 0.690 35 V HA -0.386 3.734 4.120 -0.000 0.000 0.092 35 V C 0.747 176.848 176.094 0.012 0.000 0.776 35 V CA 1.436 63.743 62.300 0.013 0.000 3.098 35 V CB -0.998 30.832 31.823 0.012 0.000 0.186 35 V HN 0.594 nan 8.190 nan 0.000 0.079 36 E N -0.057 120.150 120.200 0.011 0.000 2.640 36 E HA 0.166 4.516 4.350 -0.000 0.000 0.197 36 E C 1.382 177.984 176.600 0.005 0.000 0.925 36 E CA 0.766 57.172 56.400 0.009 0.000 1.604 36 E CB 0.889 30.597 29.700 0.013 0.000 1.769 36 E HN 1.019 nan 8.360 nan 0.000 0.965 37 G N 2.183 110.985 108.800 0.004 0.000 3.424 37 G HA2 0.356 4.316 3.960 -0.000 0.000 0.263 37 G HA3 0.356 4.316 3.960 -0.000 0.000 0.263 37 G C 0.366 175.264 174.900 -0.004 0.000 1.310 37 G CA 0.040 45.139 45.100 -0.002 0.000 1.089 37 G HN 0.020 nan 8.290 nan 0.000 0.534 38 I N 0.128 120.696 120.570 -0.002 0.000 2.563 38 I HA 0.363 4.533 4.170 -0.000 0.000 0.281 38 I C -1.009 175.107 176.117 -0.002 0.000 1.110 38 I CA -0.735 60.563 61.300 -0.003 0.000 1.073 38 I CB 1.642 39.641 38.000 -0.002 0.000 1.215 38 I HN -0.008 nan 8.210 nan 0.000 0.460 39 N N 5.810 124.507 118.700 -0.005 0.000 5.121 39 N HA 0.146 4.886 4.740 -0.000 0.000 0.158 39 N C -2.223 173.281 175.510 -0.009 0.000 1.033 39 N CA -0.509 52.538 53.050 -0.006 0.000 1.122 39 N CB 2.060 40.543 38.487 -0.006 0.000 1.541 39 N HN 0.393 nan 8.380 nan 0.000 0.993 40 L N 3.086 124.304 121.223 -0.009 0.000 2.387 40 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 40 L C -0.025 176.835 176.870 -0.015 0.000 1.059 40 L CA -0.352 54.482 54.840 -0.010 0.000 0.801 40 L CB 1.760 43.815 42.059 -0.008 0.000 1.223 40 L HN 0.360 nan 8.230 nan 0.000 0.456 41 V N 4.030 123.934 119.914 -0.018 0.000 2.485 41 V HA 0.069 4.189 4.120 -0.000 0.000 0.287 41 V C 0.325 176.404 176.094 -0.024 0.000 1.022 41 V CA 0.236 62.521 62.300 -0.025 0.000 1.067 41 V CB 0.596 32.405 31.823 -0.023 0.000 0.967 41 V HN 0.954 nan 8.190 nan 0.000 0.479 42 K N 5.115 125.493 120.400 -0.036 0.000 3.169 42 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 42 K C -0.548 176.030 176.600 -0.037 0.000 0.992 42 K CA -0.519 55.752 56.287 -0.026 0.000 1.643 42 K CB 0.350 32.839 32.500 -0.017 0.000 2.979 42 K HN 0.818 nan 8.250 nan 0.000 0.905 43 K N -0.734 119.647 120.400 -0.030 0.000 2.736 43 K HA 0.332 4.652 4.320 -0.000 0.000 0.290 43 K C -1.930 174.735 176.600 0.108 0.000 1.033 43 K CA -0.625 55.653 56.287 -0.016 0.000 0.852 43 K CB 0.647 33.156 32.500 0.016 0.000 1.494 43 K HN 0.587 nan 8.250 nan 0.000 0.378 44 H N 0.676 119.746 119.070 0.000 0.000 2.717 44 H HA 0.309 4.865 4.556 0.000 0.000 0.366 44 H C -0.256 175.072 175.328 0.000 0.000 1.132 44 H CA -1.140 54.908 56.048 0.000 0.000 1.180 44 H CB 2.266 32.028 29.762 0.000 0.000 1.678 44 H HN 0.632 nan 8.280 nan 0.000 0.537 45 Q N 1.377 121.237 119.800 0.099 0.000 2.480 45 Q HA 0.160 4.500 4.340 -0.000 0.000 0.580 45 Q C -0.092 175.934 176.000 0.042 0.000 1.058 45 Q CA -0.013 55.819 55.803 0.049 0.000 0.593 45 Q CB 0.377 29.125 28.738 0.017 0.000 4.374 45 Q HN 0.364 nan 8.270 nan 0.000 0.282 46 K N 0.020 120.430 120.400 0.015 0.000 3.413 46 K HA 0.234 4.554 4.320 -0.000 0.000 0.180 46 K C -2.239 174.358 176.600 -0.005 0.000 1.038 46 K CA -0.958 55.335 56.287 0.010 0.000 0.864 46 K CB 0.928 33.435 32.500 0.013 0.000 0.739 46 K HN 0.155 nan 8.250 nan 0.000 0.477 47 P HA -0.187 nan 4.420 nan 0.000 0.217 47 P C 0.293 177.580 177.300 -0.021 0.000 1.162 47 P CA 0.990 64.073 63.100 -0.029 0.000 0.901 47 P CB 0.085 31.753 31.700 -0.054 0.000 0.793 48 V N 2.350 122.252 119.914 -0.021 0.000 2.568 48 V HA -0.065 4.055 4.120 -0.000 0.000 0.270 48 V C -1.047 175.042 176.094 -0.007 0.000 0.963 48 V CA 0.027 62.319 62.300 -0.013 0.000 1.161 48 V CB -0.985 30.832 31.823 -0.009 0.000 0.969 48 V HN 0.290 nan 8.190 nan 0.000 0.464 49 P HA 0.038 nan 4.420 nan 0.000 0.242 49 P C 0.756 178.054 177.300 -0.003 0.000 1.197 49 P CA 0.718 63.815 63.100 -0.005 0.000 0.765 49 P CB 0.420 32.117 31.700 -0.005 0.000 0.936 50 A N 0.088 122.907 122.820 -0.003 0.000 2.262 50 A HA 0.145 4.465 4.320 -0.000 0.000 0.273 50 A C 1.508 179.092 177.584 0.001 0.000 1.202 50 A CA -0.364 51.673 52.037 -0.001 0.000 0.811 50 A CB -0.626 18.373 19.000 -0.001 0.000 1.159 50 A HN 0.097 nan 8.150 nan 0.000 0.505 51 L N 0.566 121.790 121.223 0.001 0.000 1.933 51 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 51 L C 0.689 177.562 176.870 0.004 0.000 1.078 51 L CA 1.821 56.663 54.840 0.003 0.000 0.773 51 L CB -0.828 41.233 42.059 0.003 0.000 0.890 51 L HN 0.719 nan 8.230 nan 0.000 0.434 52 N N 2.431 121.134 118.700 0.005 0.000 2.394 52 N HA -0.064 4.676 4.740 -0.000 0.000 0.277 52 N C -0.626 174.890 175.510 0.009 0.000 1.346 52 N CA 0.425 53.480 53.050 0.008 0.000 0.910 52 N CB 0.033 38.526 38.487 0.009 0.000 1.201 52 N HN 0.480 nan 8.380 nan 0.000 0.488 53 Q N 2.413 122.220 119.800 0.011 0.000 2.706 53 Q HA 0.219 4.559 4.340 -0.000 0.000 0.250 53 Q C -1.451 174.561 176.000 0.021 0.000 1.120 53 Q CA -1.361 54.450 55.803 0.014 0.000 0.972 53 Q CB 1.543 30.287 28.738 0.011 0.000 1.173 53 Q HN 0.502 nan 8.270 nan 0.000 0.522 54 P HA 0.166 nan 4.420 nan 0.000 0.210 54 P C 0.581 177.915 177.300 0.056 0.000 1.173 54 P CA 1.080 64.202 63.100 0.037 0.000 0.898 54 P CB 0.947 32.670 31.700 0.039 0.000 0.758 55 G N -1.147 107.710 108.800 0.095 0.000 2.418 55 G HA2 0.258 4.218 3.960 -0.000 0.000 0.206 55 G HA3 0.258 4.218 3.960 -0.000 0.000 0.206 55 G C 0.006 175.047 174.900 0.234 0.000 1.202 55 G CA 0.030 45.233 45.100 0.171 0.000 1.061 55 G HN 0.652 nan 8.290 nan 0.000 0.563 56 G N -1.407 107.415 108.800 0.037 0.000 4.890 56 G HA2 0.450 4.410 3.960 -0.000 0.000 0.225 56 G HA3 0.450 4.410 3.960 -0.000 0.000 0.225 56 G C 0.932 175.539 174.900 -0.488 0.000 2.100 56 G CA 0.710 45.634 45.100 -0.293 0.000 0.773 56 G HN 1.506 nan 8.290 nan 0.000 0.279 57 I N 0.203 120.642 120.570 -0.219 0.000 2.479 57 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 57 I C 0.374 176.404 176.117 -0.146 0.000 1.165 57 I CA 1.245 62.452 61.300 -0.155 0.000 1.422 57 I CB 0.208 38.169 38.000 -0.066 0.000 1.087 57 I HN 0.038 nan 8.210 nan 0.000 0.441 58 V N 2.583 122.411 119.914 -0.144 0.000 2.612 58 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 58 V C -0.010 176.017 176.094 -0.111 0.000 1.046 58 V CA -0.829 61.411 62.300 -0.099 0.000 0.946 58 V CB 1.364 33.149 31.823 -0.064 0.000 1.003 58 V HN 0.330 nan 8.190 nan 0.000 0.459 59 E N 1.868 122.024 120.200 -0.073 0.000 8.367 59 E HA -0.164 4.186 4.350 -0.000 0.000 0.467 59 E C -0.586 175.977 176.600 -0.062 0.000 0.968 59 E CA 0.578 56.946 56.400 -0.054 0.000 1.684 59 E CB -0.235 29.441 29.700 -0.040 0.000 0.997 59 E HN 0.772 nan 8.360 nan 0.000 0.275 60 K N 0.376 120.760 120.400 -0.028 0.000 4.520 60 K HA 0.132 4.452 4.320 -0.000 0.000 0.580 60 K C -1.754 174.848 176.600 0.004 0.000 0.983 60 K CA 0.191 56.474 56.287 -0.006 0.000 0.898 60 K CB 0.148 32.643 32.500 -0.010 0.000 1.717 60 K HN 0.577 nan 8.250 nan 0.000 0.761 61 E N 0.564 120.772 120.200 0.013 0.000 2.339 61 E HA 0.790 5.140 4.350 -0.000 0.000 0.262 61 E C -1.319 175.286 176.600 0.009 0.000 0.934 61 E CA -0.594 55.812 56.400 0.011 0.000 0.802 61 E CB 1.997 31.706 29.700 0.014 0.000 1.275 61 E HN 0.698 nan 8.360 nan 0.000 0.427 62 A N 1.428 124.252 122.820 0.006 0.000 3.370 62 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 62 A C 0.756 178.342 177.584 0.004 0.000 1.030 62 A CA 0.117 52.157 52.037 0.005 0.000 0.883 62 A CB -0.182 18.819 19.000 0.001 0.000 1.191 62 A HN 0.886 nan 8.150 nan 0.000 0.507 63 A N 1.661 124.484 122.820 0.006 0.000 2.250 63 A HA -0.067 4.253 4.320 -0.000 0.000 0.259 63 A C 1.177 178.763 177.584 0.003 0.000 2.387 63 A CA 1.778 53.819 52.037 0.005 0.000 0.996 63 A CB -0.917 18.086 19.000 0.005 0.000 0.701 63 A HN 1.921 nan 8.150 nan 0.000 0.499 64 I N -2.510 118.061 120.570 0.002 0.000 8.785 64 I HA -0.132 4.038 4.170 -0.000 0.000 0.126 64 I C -0.305 175.812 176.117 0.000 0.000 1.862 64 I CA 0.278 61.579 61.300 0.000 0.000 2.038 64 I CB -0.831 37.168 38.000 -0.001 0.000 3.895 64 I HN 0.772 nan 8.210 nan 0.000 0.169 65 Q N 5.917 125.717 119.800 -0.001 0.000 2.414 65 Q HA 0.076 4.416 4.340 -0.000 0.000 0.288 65 Q C 1.378 177.377 176.000 -0.001 0.000 1.086 65 Q CA 0.018 55.821 55.803 -0.001 0.000 0.943 65 Q CB 0.288 29.026 28.738 -0.001 0.000 1.282 65 Q HN 0.559 nan 8.270 nan 0.000 0.438 66 V N 1.099 121.013 119.914 -0.001 0.000 2.688 66 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 66 V C 0.869 176.961 176.094 -0.003 0.000 1.084 66 V CA 1.455 63.754 62.300 -0.002 0.000 1.103 66 V CB -0.396 31.426 31.823 -0.002 0.000 0.688 66 V HN 0.584 nan 8.190 nan 0.000 0.480 67 S N 1.755 117.453 115.700 -0.003 0.000 3.806 67 S HA 0.041 4.511 4.470 -0.000 0.000 0.218 67 S C 0.270 174.867 174.600 -0.005 0.000 1.146 67 S CA 0.285 58.483 58.200 -0.004 0.000 1.030 67 S CB -1.037 62.161 63.200 -0.004 0.000 1.617 67 S HN 0.691 nan 8.310 nan 0.000 0.487 68 N N 0.188 118.886 118.700 -0.004 0.000 2.402 68 N HA 0.366 5.106 4.740 -0.000 0.000 0.294 68 N C -0.576 174.933 175.510 -0.002 0.000 1.203 68 N CA -0.919 52.129 53.050 -0.004 0.000 0.838 68 N CB 1.155 39.642 38.487 -0.000 0.000 1.306 68 N HN 0.056 nan 8.380 nan 0.000 0.510 69 V N 2.296 122.207 119.914 -0.005 0.000 2.506 69 V HA -0.020 4.100 4.120 -0.000 0.000 0.296 69 V C 0.890 177.002 176.094 0.031 0.000 1.004 69 V CA -0.007 62.293 62.300 0.000 0.000 1.150 69 V CB -0.393 31.411 31.823 -0.033 0.000 0.911 69 V HN 0.744 nan 8.190 nan 0.000 0.476 70 A N 6.504 129.342 122.820 0.029 0.000 2.577 70 A HA 0.068 4.388 4.320 -0.000 0.000 0.233 70 A C 1.681 179.312 177.584 0.079 0.000 1.076 70 A CA 0.183 52.229 52.037 0.016 0.000 0.767 70 A CB -0.097 18.895 19.000 -0.012 0.000 1.017 70 A HN 0.928 nan 8.150 nan 0.000 0.511 71 I N 1.285 121.864 120.570 0.014 0.000 2.237 71 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 71 I C 0.913 177.171 176.117 0.236 0.000 1.013 71 I CA 2.912 64.256 61.300 0.074 0.000 1.298 71 I CB -0.982 36.986 38.000 -0.053 0.000 0.995 71 I HN 1.480 nan 8.210 nan 0.000 0.422 72 F N 0.660 120.628 119.950 0.031 0.000 2.089 72 F HA -0.306 4.221 4.527 -0.000 0.000 0.456 72 F C 0.107 175.968 175.800 0.101 0.000 1.218 72 F CA 0.908 58.944 58.000 0.059 0.000 1.470 72 F CB -1.522 37.496 39.000 0.031 0.000 2.344 72 F HN 0.314 nan 8.300 nan 0.000 0.727 73 N N 3.655 122.175 118.700 -0.300 0.000 2.742 73 N HA 0.491 5.231 4.740 -0.000 0.000 0.233 73 N C 1.436 176.760 175.510 -0.309 0.000 1.033 73 N CA 1.146 53.950 53.050 -0.411 0.000 0.993 73 N CB -0.308 38.109 38.487 -0.116 0.000 1.544 73 N HN 0.751 nan 8.380 nan 0.000 0.459 74 A N 0.565 123.376 122.820 -0.015 0.000 1.922 74 A HA 0.639 4.959 4.320 -0.000 0.000 0.216 74 A C 1.854 179.590 177.584 0.253 0.000 1.370 74 A CA 1.333 53.420 52.037 0.083 0.000 0.627 74 A CB -1.117 17.922 19.000 0.065 0.000 1.060 74 A HN 0.281 nan 8.150 nan 0.000 0.487 75 A N -1.368 121.605 122.820 0.255 0.000 2.250 75 A HA 0.489 4.809 4.320 -0.000 0.000 0.222 75 A C 1.333 179.078 177.584 0.269 0.000 1.768 75 A CA 2.019 54.190 52.037 0.223 0.000 0.660 75 A CB -0.801 18.270 19.000 0.118 0.000 1.318 75 A HN 1.077 nan 8.150 nan 0.000 0.527 76 T N -6.226 108.452 114.554 0.206 0.000 2.618 76 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 76 T C 1.367 176.171 174.700 0.173 0.000 1.093 76 T CA 0.607 62.761 62.100 0.090 0.000 1.061 76 T CB 0.494 69.327 68.868 -0.060 0.000 1.498 76 T HN 1.776 nan 8.240 nan 0.000 0.494 77 G N 1.417 110.274 108.800 0.095 0.000 3.534 77 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.278 77 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.278 77 G C 0.240 175.201 174.900 0.103 0.000 0.991 77 G CA 1.667 46.819 45.100 0.086 0.000 0.904 77 G HN 1.375 nan 8.290 nan 0.000 1.258 78 K N -0.378 120.071 120.400 0.081 0.000 4.854 78 K HA -0.035 4.285 4.320 -0.000 0.000 0.338 78 K C 0.575 177.199 176.600 0.041 0.000 1.013 78 K CA 0.873 57.207 56.287 0.078 0.000 1.072 78 K CB -1.765 30.802 32.500 0.113 0.000 1.642 78 K HN 1.740 nan 8.250 nan 0.000 0.426 79 A N 2.378 125.217 122.820 0.032 0.000 2.587 79 A HA 0.017 4.337 4.320 -0.000 0.000 0.233 79 A C 0.832 178.426 177.584 0.017 0.000 1.049 79 A CA 0.810 52.854 52.037 0.012 0.000 0.754 79 A CB 0.100 19.113 19.000 0.022 0.000 0.977 79 A HN 0.468 nan 8.150 nan 0.000 0.509 80 D N 0.729 121.115 120.400 -0.024 0.000 2.615 80 D HA 0.212 4.852 4.640 -0.000 0.000 0.236 80 D C 0.068 176.418 176.300 0.084 0.000 1.233 80 D CA -0.383 53.620 54.000 0.006 0.000 0.829 80 D CB 0.015 40.693 40.800 -0.203 0.000 1.024 80 D HN 0.270 nan 8.370 nan 0.000 0.490 81 R N 0.375 120.915 120.500 0.066 0.000 4.113 81 R HA 0.368 4.708 4.340 -0.000 0.000 0.179 81 R C -0.767 175.563 176.300 0.050 0.000 1.781 81 R CA -0.093 56.036 56.100 0.050 0.000 1.402 81 R CB -0.627 29.689 30.300 0.027 0.000 1.375 81 R HN 0.063 nan 8.270 nan 0.000 0.786 82 V N -1.343 118.618 119.914 0.079 0.000 3.204 82 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 82 V C 0.034 176.110 176.094 -0.029 0.000 1.328 82 V CA -1.201 61.061 62.300 -0.064 0.000 1.035 82 V CB 2.563 34.252 31.823 -0.224 0.000 1.095 82 V HN 0.449 nan 8.190 nan 0.000 0.442 83 G N 0.593 109.288 108.800 -0.175 0.000 2.530 83 G HA2 0.639 4.599 3.960 -0.000 0.000 0.316 83 G HA3 0.639 4.599 3.960 -0.000 0.000 0.316 83 G C -1.106 173.783 174.900 -0.020 0.000 1.298 83 G CA -0.419 44.684 45.100 0.005 0.000 0.948 83 G HN 0.410 nan 8.290 nan 0.000 0.486 84 F N 2.247 122.300 119.950 0.172 0.000 2.110 84 F HA 0.659 5.186 4.527 -0.000 0.000 0.267 84 F C 0.874 176.751 175.800 0.129 0.000 1.141 84 F CA -0.106 58.063 58.000 0.282 0.000 1.197 84 F CB 0.765 40.012 39.000 0.411 0.000 1.674 84 F HN 0.558 nan 8.300 nan 0.000 0.512 85 R N -0.138 120.138 120.500 -0.374 0.000 2.692 85 R HA 0.227 4.567 4.340 -0.000 0.000 0.269 85 R C -0.872 175.490 176.300 0.103 0.000 1.030 85 R CA -0.814 55.210 56.100 -0.126 0.000 0.882 85 R CB -0.361 29.932 30.300 -0.012 0.000 1.250 85 R HN 0.656 nan 8.270 nan 0.000 0.465 86 F N -0.840 119.092 119.950 -0.029 0.000 3.056 86 F HA -0.231 4.296 4.527 0.000 0.000 0.266 86 F C 0.317 176.192 175.800 0.125 0.000 0.957 86 F CA 1.550 59.567 58.000 0.028 0.000 0.894 86 F CB -0.811 38.181 39.000 -0.014 0.000 0.832 86 F HN 0.555 nan 8.300 nan 0.000 0.745 87 E N 0.599 120.986 120.200 0.312 0.000 2.277 87 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 87 E C 0.365 177.071 176.600 0.176 0.000 0.901 87 E CA -0.278 56.311 56.400 0.314 0.000 0.782 87 E CB 1.790 31.782 29.700 0.486 0.000 1.228 87 E HN 0.170 nan 8.360 nan 0.000 0.424 88 D N 0.731 121.203 120.400 0.121 0.000 3.582 88 D HA -0.218 4.422 4.640 -0.000 0.000 0.258 88 D C 0.583 176.918 176.300 0.059 0.000 1.930 88 D CA 1.301 55.346 54.000 0.075 0.000 1.144 88 D CB -0.884 39.956 40.800 0.068 0.000 0.858 88 D HN 0.719 nan 8.370 nan 0.000 1.045 89 G N -0.813 108.010 108.800 0.037 0.000 2.453 89 G HA2 0.119 4.079 3.960 -0.000 0.000 0.184 89 G HA3 0.119 4.079 3.960 -0.000 0.000 0.184 89 G C 1.142 176.047 174.900 0.009 0.000 1.342 89 G CA 0.891 46.002 45.100 0.018 0.000 0.771 89 G HN 0.487 nan 8.290 nan 0.000 0.956 90 K N 0.730 121.140 120.400 0.017 0.000 2.159 90 K HA 0.470 4.790 4.320 -0.000 0.000 0.210 90 K C 1.212 177.824 176.600 0.020 0.000 1.026 90 K CA 0.355 56.650 56.287 0.013 0.000 0.959 90 K CB 0.042 32.551 32.500 0.015 0.000 0.890 90 K HN 0.068 nan 8.250 nan 0.000 0.459 91 K N -0.105 120.315 120.400 0.033 0.000 2.646 91 K HA 0.430 4.750 4.320 -0.000 0.000 0.270 91 K C -0.390 176.256 176.600 0.077 0.000 1.026 91 K CA -0.140 56.176 56.287 0.049 0.000 1.043 91 K CB 1.440 33.969 32.500 0.049 0.000 1.383 91 K HN -0.011 nan 8.250 nan 0.000 0.513 92 V N 1.601 121.583 119.914 0.113 0.000 6.000 92 V HA 0.015 4.135 4.120 -0.000 0.000 0.968 92 V C -1.684 174.557 176.094 0.244 0.000 2.681 92 V CA -0.289 62.129 62.300 0.198 0.000 4.993 92 V CB -0.197 31.750 31.823 0.208 0.000 0.252 92 V HN 0.682 nan 8.190 nan 0.000 0.680 93 R N 0.409 121.008 120.500 0.165 0.000 2.505 93 R HA 0.157 4.497 4.340 -0.000 0.000 0.274 93 R C 0.069 176.534 176.300 0.275 0.000 0.955 93 R CA 0.866 57.076 56.100 0.184 0.000 1.109 93 R CB -0.139 30.234 30.300 0.121 0.000 0.890 93 R HN 0.449 nan 8.270 nan 0.000 0.415 94 F N 1.342 121.391 119.950 0.165 0.000 2.705 94 F HA 0.658 5.185 4.527 -0.000 0.000 0.163 94 F C 0.164 176.156 175.800 0.320 0.000 1.132 94 F CA -0.592 57.543 58.000 0.225 0.000 0.927 94 F CB 0.442 39.579 39.000 0.229 0.000 2.137 94 F HN 0.363 nan 8.300 nan 0.000 0.649 95 F N -0.757 119.158 119.950 -0.059 0.000 3.394 95 F HA 0.168 4.695 4.527 -0.000 0.000 0.329 95 F C -1.146 174.683 175.800 0.049 0.000 1.063 95 F CA -1.359 56.570 58.000 -0.119 0.000 0.832 95 F CB 0.466 39.265 39.000 -0.335 0.000 1.530 95 F HN 0.344 nan 8.300 nan 0.000 0.459 96 K N 0.388 120.892 120.400 0.174 0.000 2.611 96 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 96 K C 0.437 177.178 176.600 0.235 0.000 0.964 96 K CA 0.752 57.141 56.287 0.170 0.000 1.029 96 K CB 0.229 32.846 32.500 0.195 0.000 0.862 96 K HN 0.505 nan 8.250 nan 0.000 0.501 97 S N 0.983 116.802 115.700 0.197 0.000 2.954 97 S HA -0.067 4.403 4.470 -0.000 0.000 0.234 97 S C 1.023 175.723 174.600 0.167 0.000 0.978 97 S CA 0.236 58.560 58.200 0.207 0.000 1.045 97 S CB -0.772 62.510 63.200 0.137 0.000 0.807 97 S HN 0.758 nan 8.310 nan 0.000 0.508 98 N N 0.525 119.318 118.700 0.154 0.000 2.511 98 N HA 0.005 4.745 4.740 -0.000 0.000 0.190 98 N C 1.051 176.621 175.510 0.099 0.000 1.037 98 N CA 1.169 54.284 53.050 0.108 0.000 0.895 98 N CB 0.058 38.596 38.487 0.085 0.000 1.149 98 N HN 0.499 nan 8.380 nan 0.000 0.437 99 S N -0.699 115.049 115.700 0.079 0.000 4.302 99 S HA 0.463 4.933 4.470 -0.000 0.000 0.218 99 S C 0.196 174.824 174.600 0.046 0.000 1.068 99 S CA -0.643 57.582 58.200 0.042 0.000 1.744 99 S CB 1.383 64.558 63.200 -0.042 0.000 0.931 99 S HN 0.279 nan 8.310 nan 0.000 0.734 100 E N 0.118 120.248 120.200 -0.117 0.000 2.586 100 E HA 0.397 4.747 4.350 -0.000 0.000 0.232 100 E C -0.696 175.432 176.600 -0.788 0.000 0.854 100 E CA -0.890 55.330 56.400 -0.301 0.000 0.938 100 E CB 0.082 29.834 29.700 0.087 0.000 1.518 100 E HN 0.568 nan 8.360 nan 0.000 0.400 101 T N 0.478 114.560 114.554 -0.786 0.000 2.946 101 T HA 0.182 4.532 4.350 -0.000 0.000 0.312 101 T C -0.198 174.139 174.700 -0.606 0.000 1.066 101 T CA 0.568 62.239 62.100 -0.716 0.000 1.138 101 T CB -0.305 68.033 68.868 -0.884 0.000 1.014 101 T HN 0.278 nan 8.240 nan 0.000 0.544 102 I N 0.000 120.147 120.570 -0.705 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 60.706 61.300 -0.991 0.000 1.566 102 I CB 0.000 36.962 38.000 -1.730 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494