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 3orb_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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 51.894 52.037 -0.239 0.000 0.836 1 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 2 A N 1.361 124.236 122.820 0.092 0.000 2.539 2 A HA 0.488 4.808 4.320 0.000 0.000 0.306 2 A C 0.902 178.584 177.584 0.163 0.000 1.392 2 A CA 0.144 52.243 52.037 0.104 0.000 1.060 2 A CB -0.282 18.752 19.000 0.057 0.000 1.134 2 A HN 0.360 nan 8.150 nan 0.000 0.542 3 K N 1.595 122.077 120.400 0.137 0.000 2.283 3 K HA 0.053 4.373 4.320 0.000 0.000 0.202 3 K C 0.077 176.642 176.600 -0.058 0.000 1.048 3 K CA 1.000 57.299 56.287 0.020 0.000 0.948 3 K CB -0.010 32.481 32.500 -0.015 0.000 0.742 3 K HN 0.696 nan 8.250 nan 0.000 0.458 4 I N 1.245 121.804 120.570 -0.018 0.000 2.582 4 I HA 0.267 4.437 4.170 0.000 0.000 0.292 4 I C -1.026 175.085 176.117 -0.009 0.000 1.066 4 I CA -1.037 60.245 61.300 -0.030 0.000 1.053 4 I CB 2.181 40.166 38.000 -0.025 0.000 1.241 4 I HN 0.036 nan 8.210 nan 0.000 0.421 5 R N 4.002 124.495 120.500 -0.011 0.000 2.594 5 R HA 0.636 4.976 4.340 0.000 0.000 0.265 5 R C -0.151 176.150 176.300 0.002 0.000 1.070 5 R CA -0.954 55.146 56.100 0.000 0.000 0.909 5 R CB 1.428 31.733 30.300 0.008 0.000 1.243 5 R HN 0.454 nan 8.270 nan 0.000 0.455 6 R N 0.994 121.497 120.500 0.005 0.000 3.246 6 R HA -0.228 4.112 4.340 0.000 0.000 0.664 6 R C -0.766 175.540 176.300 0.009 0.000 0.241 6 R CA 2.350 58.454 56.100 0.007 0.000 2.037 6 R CB -0.976 29.330 30.300 0.009 0.000 0.746 6 R HN 0.965 nan 8.270 nan 0.000 0.661 7 D N 1.634 122.041 120.400 0.012 0.000 2.531 7 D HA 0.209 4.849 4.640 0.000 0.000 0.239 7 D C -0.404 175.907 176.300 0.019 0.000 1.144 7 D CA 1.085 55.094 54.000 0.016 0.000 0.869 7 D CB 0.083 40.893 40.800 0.018 0.000 1.160 7 D HN 0.317 nan 8.370 nan 0.000 0.484 8 D N 1.005 121.420 120.400 0.026 0.000 2.130 8 D HA -0.043 4.597 4.640 0.000 0.000 0.134 8 D C -1.089 175.239 176.300 0.047 0.000 1.051 8 D CA -0.330 53.690 54.000 0.033 0.000 1.052 8 D CB 0.620 41.427 40.800 0.013 0.000 3.248 8 D HN 0.253 nan 8.370 nan 0.000 0.561 9 E N 2.147 122.396 120.200 0.081 0.000 2.290 9 E HA 0.455 4.805 4.350 0.000 0.000 0.277 9 E C -0.371 176.304 176.600 0.125 0.000 1.035 9 E CA -0.501 55.958 56.400 0.098 0.000 0.873 9 E CB 0.992 30.780 29.700 0.148 0.000 1.029 9 E HN 0.308 nan 8.360 nan 0.000 0.419 10 V N 3.136 123.089 119.914 0.065 0.000 3.001 10 V HA 0.643 4.763 4.120 0.000 0.000 0.314 10 V C -0.716 175.375 176.094 -0.005 0.000 1.099 10 V CA -0.984 61.358 62.300 0.070 0.000 0.989 10 V CB 1.849 33.693 31.823 0.035 0.000 1.040 10 V HN 0.724 nan 8.190 nan 0.000 0.434 11 I N 2.759 123.335 120.570 0.010 0.000 2.441 11 I HA 0.662 4.832 4.170 0.000 0.000 0.295 11 I C -0.679 175.423 176.117 -0.025 0.000 0.994 11 I CA -0.858 60.401 61.300 -0.069 0.000 1.144 11 I CB 2.000 39.957 38.000 -0.073 0.000 1.314 11 I HN 0.657 nan 8.210 nan 0.000 0.445 12 V N 7.657 127.545 119.914 -0.043 0.000 2.649 12 V HA 0.152 4.272 4.120 0.000 0.000 0.292 12 V C 0.730 176.816 176.094 -0.014 0.000 1.055 12 V CA -0.004 62.281 62.300 -0.025 0.000 1.023 12 V CB 1.682 33.486 31.823 -0.031 0.000 0.992 12 V HN 0.768 nan 8.190 nan 0.000 0.480 13 L N 3.167 124.386 121.223 -0.006 0.000 2.575 13 L HA 0.242 4.582 4.340 0.000 0.000 0.228 13 L C 0.614 177.482 176.870 -0.004 0.000 1.075 13 L CA 0.494 55.333 54.840 -0.001 0.000 0.867 13 L CB 0.675 42.736 42.059 0.004 0.000 1.097 13 L HN 0.864 nan 8.230 nan 0.000 0.485 14 T N -2.269 112.280 114.554 -0.007 0.000 3.032 14 T HA 0.672 5.022 4.350 0.000 0.000 0.312 14 T C -0.122 174.572 174.700 -0.009 0.000 1.078 14 T CA -0.425 61.671 62.100 -0.007 0.000 1.028 14 T CB 1.822 70.687 68.868 -0.005 0.000 1.091 14 T HN 0.267 nan 8.240 nan 0.000 0.457 15 G N 2.545 111.339 108.800 -0.009 0.000 3.153 15 G HA2 0.071 4.031 3.960 0.000 0.000 0.686 15 G HA3 0.071 4.031 3.960 0.000 0.000 0.686 15 G C 0.290 175.183 174.900 -0.012 0.000 0.995 15 G CA -0.032 45.062 45.100 -0.010 0.000 0.783 15 G HN 1.014 nan 8.290 nan 0.000 0.551 16 K N 0.185 120.578 120.400 -0.012 0.000 9.558 16 K HA -0.250 4.070 4.320 0.000 0.000 0.506 16 K C 0.759 177.349 176.600 -0.016 0.000 0.377 16 K CA 2.494 58.773 56.287 -0.013 0.000 1.944 16 K CB -1.144 31.347 32.500 -0.014 0.000 0.745 16 K HN 0.719 nan 8.250 nan 0.000 1.070 17 D N 1.226 121.615 120.400 -0.018 0.000 2.895 17 D HA 0.125 4.765 4.640 0.000 0.000 0.258 17 D C 1.172 177.457 176.300 -0.025 0.000 1.311 17 D CA -0.205 53.781 54.000 -0.024 0.000 0.843 17 D CB 0.585 41.369 40.800 -0.027 0.000 1.055 17 D HN 0.134 nan 8.370 nan 0.000 0.486 18 K N 0.441 120.829 120.400 -0.020 0.000 2.108 18 K HA -0.188 4.132 4.320 0.000 0.000 0.219 18 K C 1.426 178.012 176.600 -0.023 0.000 1.054 18 K CA 1.666 57.943 56.287 -0.017 0.000 0.945 18 K CB -0.184 32.308 32.500 -0.013 0.000 0.728 18 K HN 0.336 nan 8.250 nan 0.000 0.462 19 G N 0.241 109.022 108.800 -0.031 0.000 3.839 19 G HA2 0.119 4.079 3.960 0.000 0.000 0.286 19 G HA3 0.119 4.079 3.960 0.000 0.000 0.286 19 G C 0.033 174.888 174.900 -0.075 0.000 1.005 19 G CA -0.364 44.710 45.100 -0.044 0.000 0.824 19 G HN 0.108 nan 8.290 nan 0.000 0.489 20 K N 0.218 120.576 120.400 -0.072 0.000 2.233 20 K HA 0.669 4.989 4.320 0.000 0.000 0.239 20 K C 0.470 176.989 176.600 -0.135 0.000 1.064 20 K CA 0.239 56.470 56.287 -0.092 0.000 0.884 20 K CB 0.437 32.898 32.500 -0.066 0.000 1.166 20 K HN 0.137 nan 8.250 nan 0.000 0.512 21 R N -1.633 118.778 120.500 -0.149 0.000 2.781 21 R HA 0.718 5.058 4.340 0.000 0.000 0.269 21 R C -1.155 175.078 176.300 -0.111 0.000 1.025 21 R CA -0.904 55.087 56.100 -0.182 0.000 0.914 21 R CB 2.317 32.407 30.300 -0.349 0.000 1.236 21 R HN 0.753 nan 8.270 nan 0.000 0.465 22 G N 0.529 109.279 108.800 -0.083 0.000 2.358 22 G HA2 0.081 4.041 3.960 0.000 0.000 0.303 22 G HA3 0.081 4.041 3.960 0.000 0.000 0.303 22 G C -1.737 173.152 174.900 -0.017 0.000 1.537 22 G CA -1.055 44.019 45.100 -0.044 0.000 0.928 22 G HN 0.416 nan 8.290 nan 0.000 0.656 23 K N 0.416 120.814 120.400 -0.005 0.000 2.489 23 K HA 0.244 4.564 4.320 0.000 0.000 0.278 23 K C 0.432 177.033 176.600 0.002 0.000 1.000 23 K CA -0.231 56.060 56.287 0.006 0.000 1.012 23 K CB 0.529 33.034 32.500 0.008 0.000 0.903 23 K HN 0.293 nan 8.250 nan 0.000 0.485 24 V N 7.028 126.945 119.914 0.006 0.000 2.381 24 V HA -0.016 4.104 4.120 0.000 0.000 0.257 24 V C 1.381 177.477 176.094 0.002 0.000 1.057 24 V CA -0.009 62.292 62.300 0.002 0.000 1.013 24 V CB 0.709 32.534 31.823 0.003 0.000 1.069 24 V HN 0.754 nan 8.190 nan 0.000 0.484 25 K N 3.800 124.200 120.400 -0.001 0.000 2.152 25 K HA -0.093 4.227 4.320 0.000 0.000 0.206 25 K C 0.646 177.246 176.600 0.001 0.000 1.048 25 K CA 1.264 57.550 56.287 -0.000 0.000 0.933 25 K CB -0.272 32.227 32.500 -0.002 0.000 0.721 25 K HN 1.067 nan 8.250 nan 0.000 0.447 26 N N -3.921 114.779 118.700 -0.000 0.000 4.310 26 N HA 0.078 4.818 4.740 0.000 0.000 0.212 26 N C -1.733 173.777 175.510 -0.001 0.000 1.277 26 N CA -0.705 52.345 53.050 0.001 0.000 0.854 26 N CB 1.142 39.629 38.487 0.001 0.000 1.480 26 N HN -0.222 nan 8.380 nan 0.000 0.489 27 V N 0.610 120.525 119.914 0.000 0.000 2.715 27 V HA 0.814 4.934 4.120 0.000 0.000 0.310 27 V C -1.364 174.730 176.094 -0.000 0.000 1.054 27 V CA -0.609 61.691 62.300 -0.000 0.000 0.928 27 V CB 1.446 33.270 31.823 0.001 0.000 1.007 27 V HN 0.695 nan 8.190 nan 0.000 0.437 28 L N 4.421 125.644 121.223 -0.001 0.000 2.370 28 L HA 0.519 4.859 4.340 0.000 0.000 0.266 28 L C 1.302 178.171 176.870 -0.002 0.000 1.002 28 L CA -0.063 54.776 54.840 -0.002 0.000 0.818 28 L CB 2.233 44.291 42.059 -0.003 0.000 1.325 28 L HN 0.772 nan 8.230 nan 0.000 0.418 29 S N -1.001 114.698 115.700 -0.002 0.000 2.420 29 S HA -0.197 4.273 4.470 0.000 0.000 0.237 29 S C 1.577 176.175 174.600 -0.003 0.000 1.023 29 S CA 1.506 59.704 58.200 -0.003 0.000 0.991 29 S CB -0.523 62.675 63.200 -0.003 0.000 0.792 29 S HN 0.695 nan 8.310 nan 0.000 0.488 30 S N 1.254 116.951 115.700 -0.003 0.000 2.465 30 S HA 0.242 4.712 4.470 0.000 0.000 0.241 30 S C 1.669 176.267 174.600 -0.004 0.000 1.000 30 S CA 0.736 58.933 58.200 -0.004 0.000 0.964 30 S CB -0.949 62.248 63.200 -0.005 0.000 0.763 30 S HN 1.314 nan 8.310 nan 0.000 0.512 31 G N 0.799 109.597 108.800 -0.003 0.000 2.132 31 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 31 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 31 G C -0.206 174.692 174.900 -0.004 0.000 0.989 31 G CA 0.082 45.180 45.100 -0.003 0.000 0.676 31 G HN 0.496 nan 8.290 nan 0.000 0.522 32 K N -0.527 119.870 120.400 -0.004 0.000 2.221 32 K HA 0.807 5.127 4.320 0.000 0.000 0.243 32 K C 0.435 177.032 176.600 -0.005 0.000 0.968 32 K CA -0.494 55.790 56.287 -0.005 0.000 0.846 32 K CB 2.727 35.223 32.500 -0.006 0.000 1.141 32 K HN 0.521 nan 8.250 nan 0.000 0.434 33 V N -1.624 118.286 119.914 -0.006 0.000 3.158 33 V HA 0.598 4.718 4.120 0.000 0.000 0.315 33 V C -0.490 175.600 176.094 -0.007 0.000 1.148 33 V CA -1.030 61.266 62.300 -0.006 0.000 1.042 33 V CB 1.657 33.477 31.823 -0.005 0.000 1.101 33 V HN 0.603 nan 8.190 nan 0.000 0.448 34 I N 1.705 122.271 120.570 -0.007 0.000 2.466 34 I HA 0.375 4.545 4.170 0.000 0.000 0.279 34 I C -0.828 175.284 176.117 -0.008 0.000 1.033 34 I CA -0.429 60.866 61.300 -0.008 0.000 1.123 34 I CB 1.708 39.704 38.000 -0.007 0.000 1.237 34 I HN 0.387 nan 8.210 nan 0.000 0.460 35 V N 6.231 126.138 119.914 -0.011 0.000 2.439 35 V HA 0.133 4.253 4.120 0.000 0.000 0.282 35 V C 0.560 176.645 176.094 -0.014 0.000 1.039 35 V CA -0.699 61.594 62.300 -0.012 0.000 0.913 35 V CB 1.612 33.425 31.823 -0.016 0.000 0.983 35 V HN 0.801 nan 8.190 nan 0.000 0.460 36 E N 3.780 123.972 120.200 -0.013 0.000 2.437 36 E HA 0.265 4.615 4.350 0.000 0.000 0.263 36 E C 1.020 177.609 176.600 -0.019 0.000 1.030 36 E CA 0.278 56.670 56.400 -0.014 0.000 0.934 36 E CB 0.411 30.105 29.700 -0.011 0.000 0.943 36 E HN 1.098 nan 8.360 nan 0.000 0.444 37 G N 3.312 112.101 108.800 -0.017 0.000 2.233 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.270 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.270 37 G C 0.323 175.209 174.900 -0.023 0.000 1.011 37 G CA 0.556 45.644 45.100 -0.020 0.000 0.762 37 G HN 0.478 nan 8.290 nan 0.000 0.511 38 I N -0.084 120.473 120.570 -0.022 0.000 6.128 38 I HA 0.197 4.367 4.170 0.000 0.000 0.232 38 I C 1.196 177.300 176.117 -0.021 0.000 0.852 38 I CA -0.057 61.229 61.300 -0.023 0.000 1.894 38 I CB -0.919 37.066 38.000 -0.024 0.000 1.406 38 I HN 0.103 nan 8.210 nan 0.000 0.471 39 N N 2.338 121.026 118.700 -0.019 0.000 2.671 39 N HA 0.200 4.940 4.740 0.000 0.000 0.274 39 N C -0.683 174.815 175.510 -0.020 0.000 1.188 39 N CA 0.186 53.224 53.050 -0.019 0.000 1.065 39 N CB -0.711 37.765 38.487 -0.018 0.000 1.415 39 N HN 0.199 nan 8.380 nan 0.000 0.511 40 L N 1.769 122.980 121.223 -0.020 0.000 2.418 40 L HA 0.480 4.820 4.340 0.000 0.000 0.265 40 L C 0.073 176.928 176.870 -0.025 0.000 1.143 40 L CA -0.735 54.093 54.840 -0.020 0.000 0.809 40 L CB 1.051 43.100 42.059 -0.017 0.000 1.124 40 L HN 0.172 nan 8.230 nan 0.000 0.456 41 V N -0.309 119.587 119.914 -0.029 0.000 3.087 41 V HA 0.504 4.624 4.120 0.000 0.000 0.306 41 V C -1.115 174.952 176.094 -0.046 0.000 1.187 41 V CA -1.201 61.074 62.300 -0.043 0.000 0.999 41 V CB 1.994 33.784 31.823 -0.055 0.000 1.049 41 V HN 0.537 nan 8.190 nan 0.000 0.431 42 K N 2.258 122.620 120.400 -0.062 0.000 2.356 42 K HA 0.445 4.765 4.320 0.000 0.000 0.243 42 K C -0.039 176.479 176.600 -0.138 0.000 1.072 42 K CA -0.298 55.957 56.287 -0.053 0.000 1.014 42 K CB 0.693 33.190 32.500 -0.005 0.000 1.523 42 K HN 0.616 nan 8.250 nan 0.000 0.455 43 K N 0.753 121.087 120.400 -0.110 0.000 2.455 43 K HA -0.031 4.289 4.320 0.000 0.000 0.269 43 K C -0.195 176.357 176.600 -0.080 0.000 0.972 43 K CA 0.404 56.607 56.287 -0.141 0.000 0.938 43 K CB 0.287 32.755 32.500 -0.053 0.000 0.931 43 K HN 0.659 nan 8.250 nan 0.000 0.507 44 H N 1.236 120.304 119.070 -0.002 0.000 2.533 44 H HA 0.058 4.614 4.556 -0.000 0.000 0.281 44 H C -0.223 175.104 175.328 -0.002 0.000 1.238 44 H CA -0.367 55.680 56.048 -0.002 0.000 1.024 44 H CB 0.381 30.142 29.762 -0.002 0.000 1.604 44 H HN 0.446 nan 8.280 nan 0.000 0.531 45 Q N 2.575 122.432 119.800 0.094 0.000 3.359 45 Q HA -0.152 4.188 4.340 0.000 0.000 0.378 45 Q C -0.018 176.012 176.000 0.050 0.000 1.043 45 Q CA 0.684 56.518 55.803 0.053 0.000 1.248 45 Q CB 0.387 29.146 28.738 0.034 0.000 0.987 45 Q HN 0.461 nan 8.270 nan 0.000 0.436 46 K N 5.078 125.503 120.400 0.041 0.000 2.355 46 K HA 0.206 4.526 4.320 0.000 0.000 0.270 46 K C -2.079 174.533 176.600 0.019 0.000 1.003 46 K CA -1.295 55.010 56.287 0.030 0.000 0.957 46 K CB 0.498 33.014 32.500 0.025 0.000 0.939 46 K HN 0.458 nan 8.250 nan 0.000 0.482 47 P HA 0.102 nan 4.420 nan 0.000 0.281 47 P C -1.241 176.063 177.300 0.008 0.000 1.249 47 P CA -0.480 62.626 63.100 0.010 0.000 0.810 47 P CB 1.257 32.961 31.700 0.006 0.000 1.008 48 V N 4.036 123.954 119.914 0.006 0.000 2.462 48 V HA 0.231 4.351 4.120 0.000 0.000 0.288 48 V C -1.875 174.222 176.094 0.004 0.000 1.020 48 V CA -2.305 59.998 62.300 0.005 0.000 0.857 48 V CB 1.688 33.514 31.823 0.005 0.000 1.013 48 V HN 0.292 nan 8.190 nan 0.000 0.431 49 P HA -0.130 nan 4.420 nan 0.000 0.218 49 P C 0.585 177.887 177.300 0.002 0.000 1.152 49 P CA 1.742 64.843 63.100 0.002 0.000 0.857 49 P CB 0.116 31.817 31.700 0.002 0.000 0.787 50 A N 0.453 123.274 122.820 0.002 0.000 2.797 50 A HA 0.276 4.596 4.320 0.000 0.000 0.296 50 A C -0.044 177.541 177.584 0.002 0.000 1.580 50 A CA -0.207 51.831 52.037 0.002 0.000 1.277 50 A CB -1.532 17.470 19.000 0.002 0.000 1.101 50 A HN 0.153 nan 8.150 nan 0.000 0.562 51 L N 1.250 122.475 121.223 0.002 0.000 1.435 51 L HA -0.248 4.092 4.340 0.000 0.000 0.394 51 L C 0.591 177.463 176.870 0.003 0.000 1.004 51 L CA 0.407 55.249 54.840 0.003 0.000 1.225 51 L CB -0.826 41.235 42.059 0.002 0.000 0.571 51 L HN 1.040 nan 8.230 nan 0.000 0.324 52 N N 1.592 120.294 118.700 0.003 0.000 2.753 52 N HA -0.163 4.577 4.740 0.000 0.000 0.252 52 N C 0.715 176.228 175.510 0.005 0.000 1.071 52 N CA 0.961 54.013 53.050 0.004 0.000 0.690 52 N CB -0.050 38.439 38.487 0.004 0.000 0.906 52 N HN 0.750 nan 8.380 nan 0.000 0.552 53 Q N -1.128 118.675 119.800 0.004 0.000 2.217 53 Q HA 0.156 4.496 4.340 0.000 0.000 0.226 53 Q C -1.649 174.354 176.000 0.004 0.000 0.875 53 Q CA -0.477 55.328 55.803 0.004 0.000 0.974 53 Q CB 0.305 29.044 28.738 0.003 0.000 1.079 53 Q HN 0.438 nan 8.270 nan 0.000 0.463 54 P HA 0.064 nan 4.420 nan 0.000 0.217 54 P C 0.717 178.020 177.300 0.006 0.000 1.154 54 P CA 1.416 64.519 63.100 0.005 0.000 0.841 54 P CB 0.049 31.752 31.700 0.005 0.000 0.790 55 G N -0.495 108.311 108.800 0.010 0.000 2.846 55 G HA2 0.322 4.282 3.960 0.000 0.000 0.660 55 G HA3 0.322 4.282 3.960 0.000 0.000 0.660 55 G C -0.131 174.780 174.900 0.018 0.000 1.464 55 G CA -0.187 44.922 45.100 0.015 0.000 0.891 55 G HN 0.761 nan 8.290 nan 0.000 0.552 56 G N -1.304 107.513 108.800 0.029 0.000 2.326 56 G HA2 0.483 4.443 3.960 0.000 0.000 0.478 56 G HA3 0.483 4.443 3.960 0.000 0.000 0.478 56 G C -0.231 174.705 174.900 0.060 0.000 1.551 56 G CA -0.215 44.906 45.100 0.035 0.000 0.946 56 G HN 1.492 nan 8.290 nan 0.000 0.671 57 I N -0.001 120.619 120.570 0.082 0.000 2.948 57 I HA 0.194 4.364 4.170 0.000 0.000 0.303 57 I C 0.504 176.655 176.117 0.057 0.000 1.224 57 I CA 0.542 61.910 61.300 0.114 0.000 1.442 57 I CB 0.626 38.701 38.000 0.126 0.000 1.328 57 I HN 0.313 nan 8.210 nan 0.000 0.578 58 V N 6.313 126.251 119.914 0.039 0.000 2.668 58 V HA 0.189 4.309 4.120 0.000 0.000 0.304 58 V C -0.327 175.767 176.094 0.001 0.000 1.071 58 V CA -0.608 61.701 62.300 0.015 0.000 0.894 58 V CB 1.958 33.786 31.823 0.009 0.000 1.008 58 V HN 0.726 nan 8.190 nan 0.000 0.425 59 E N 4.129 124.330 120.200 0.000 0.000 2.028 59 E HA 0.497 4.847 4.350 0.000 0.000 0.266 59 E C -0.739 175.855 176.600 -0.009 0.000 0.962 59 E CA -0.489 55.907 56.400 -0.007 0.000 0.784 59 E CB 0.681 30.379 29.700 -0.003 0.000 1.114 59 E HN 0.416 nan 8.360 nan 0.000 0.414 60 K N 2.149 122.540 120.400 -0.015 0.000 2.395 60 K HA 0.241 4.561 4.320 0.000 0.000 0.247 60 K C -0.864 175.725 176.600 -0.017 0.000 0.973 60 K CA -0.802 55.477 56.287 -0.014 0.000 0.828 60 K CB 1.138 33.630 32.500 -0.012 0.000 1.272 60 K HN 0.372 nan 8.250 nan 0.000 0.439 61 E N 1.062 121.253 120.200 -0.015 0.000 2.390 61 E HA 0.502 4.852 4.350 0.000 0.000 0.261 61 E C -0.765 175.825 176.600 -0.016 0.000 1.076 61 E CA -0.747 55.643 56.400 -0.016 0.000 0.905 61 E CB 1.062 30.754 29.700 -0.013 0.000 0.984 61 E HN 0.458 nan 8.360 nan 0.000 0.427 62 A N 1.253 124.062 122.820 -0.017 0.000 2.393 62 A HA 0.603 4.923 4.320 0.000 0.000 0.306 62 A C -0.146 177.429 177.584 -0.015 0.000 1.050 62 A CA -0.360 51.666 52.037 -0.018 0.000 0.724 62 A CB 1.439 20.426 19.000 -0.022 0.000 1.248 62 A HN 0.786 nan 8.150 nan 0.000 0.424 63 A N 1.564 124.376 122.820 -0.013 0.000 2.614 63 A HA 0.414 4.734 4.320 0.000 0.000 0.231 63 A C 0.227 177.804 177.584 -0.012 0.000 1.076 63 A CA 0.948 52.978 52.037 -0.011 0.000 0.767 63 A CB -0.040 18.954 19.000 -0.010 0.000 1.012 63 A HN 1.854 nan 8.150 nan 0.000 0.512 64 I N 0.354 120.918 120.570 -0.010 0.000 2.710 64 I HA 0.141 4.311 4.170 0.000 0.000 0.290 64 I C -0.894 175.218 176.117 -0.009 0.000 1.318 64 I CA -0.692 60.602 61.300 -0.011 0.000 1.045 64 I CB 1.620 39.612 38.000 -0.012 0.000 1.307 64 I HN 0.749 nan 8.210 nan 0.000 0.424 65 Q N 4.866 124.661 119.800 -0.008 0.000 2.368 65 Q HA -0.045 4.295 4.340 0.000 0.000 0.331 65 Q C 0.899 176.895 176.000 -0.007 0.000 1.086 65 Q CA 0.452 56.251 55.803 -0.007 0.000 1.031 65 Q CB 1.384 30.118 28.738 -0.006 0.000 1.125 65 Q HN 0.715 nan 8.270 nan 0.000 0.389 66 V N 3.154 123.065 119.914 -0.006 0.000 2.667 66 V HA -0.175 3.945 4.120 0.000 0.000 0.252 66 V C 1.793 177.883 176.094 -0.006 0.000 1.065 66 V CA 2.107 64.404 62.300 -0.006 0.000 1.083 66 V CB -0.175 31.645 31.823 -0.005 0.000 0.692 66 V HN 0.887 nan 8.190 nan 0.000 0.468 67 S N -0.092 115.605 115.700 -0.006 0.000 2.803 67 S HA 0.036 4.506 4.470 0.000 0.000 0.226 67 S C 0.957 175.553 174.600 -0.005 0.000 0.962 67 S CA 0.792 58.989 58.200 -0.006 0.000 0.968 67 S CB -0.639 62.558 63.200 -0.004 0.000 0.786 67 S HN 0.676 nan 8.310 nan 0.000 0.527 68 N N 0.586 119.283 118.700 -0.006 0.000 2.170 68 N HA 0.243 4.983 4.740 0.000 0.000 0.222 68 N C -0.222 175.285 175.510 -0.005 0.000 1.218 68 N CA 0.330 53.377 53.050 -0.005 0.000 0.889 68 N CB 1.675 40.158 38.487 -0.007 0.000 1.083 68 N HN 0.526 nan 8.380 nan 0.000 0.520 69 V N -2.954 116.957 119.914 -0.004 0.000 3.141 69 V HA 1.037 5.157 4.120 0.000 0.000 0.312 69 V C -0.892 175.205 176.094 0.005 0.000 1.157 69 V CA -1.184 61.116 62.300 -0.000 0.000 1.041 69 V CB 1.750 33.572 31.823 -0.003 0.000 1.071 69 V HN -0.042 nan 8.190 nan 0.000 0.441 70 A N 2.093 124.925 122.820 0.021 0.000 2.515 70 A HA 0.877 5.197 4.320 0.000 0.000 0.296 70 A C -0.273 177.345 177.584 0.057 0.000 1.094 70 A CA -0.800 51.252 52.037 0.026 0.000 0.718 70 A CB 1.409 20.434 19.000 0.041 0.000 1.307 70 A HN 1.746 nan 8.150 nan 0.000 0.408 71 I N -1.381 119.209 120.570 0.033 0.000 2.836 71 I HA 0.434 4.604 4.170 0.000 0.000 0.285 71 I C -0.398 175.865 176.117 0.243 0.000 1.174 71 I CA -0.060 61.290 61.300 0.084 0.000 1.405 71 I CB 0.285 38.252 38.000 -0.055 0.000 1.385 71 I HN 0.506 nan 8.210 nan 0.000 0.594 72 F N 4.480 124.501 119.950 0.119 0.000 2.411 72 F HA 0.345 4.872 4.527 0.000 0.000 0.352 72 F C 0.984 176.885 175.800 0.168 0.000 1.123 72 F CA -0.980 57.087 58.000 0.112 0.000 1.044 72 F CB 0.989 40.021 39.000 0.054 0.000 1.135 72 F HN 0.627 nan 8.300 nan 0.000 0.461 73 N N 4.556 122.984 118.700 -0.453 0.000 2.166 73 N HA -0.115 4.625 4.740 0.000 0.000 0.186 73 N C 1.396 176.436 175.510 -0.783 0.000 1.019 73 N CA 1.840 54.500 53.050 -0.651 0.000 0.856 73 N CB -0.007 38.117 38.487 -0.606 0.000 0.993 73 N HN 0.886 nan 8.380 nan 0.000 0.426 74 A N -2.361 119.737 122.820 -1.203 0.000 3.132 74 A HA -0.245 4.075 4.320 0.000 0.000 0.266 74 A C 1.365 178.708 177.584 -0.401 0.000 1.216 74 A CA 1.820 53.428 52.037 -0.714 0.000 0.985 74 A CB -2.242 16.617 19.000 -0.235 0.000 1.102 74 A HN 0.611 nan 8.150 nan 0.000 0.833 75 A N -2.367 120.178 122.820 -0.458 0.000 1.977 75 A HA 0.425 4.745 4.320 0.000 0.000 0.197 75 A C 1.930 179.360 177.584 -0.256 0.000 1.554 75 A CA 1.654 53.509 52.037 -0.304 0.000 1.037 75 A CB -0.395 18.408 19.000 -0.329 0.000 1.083 75 A HN 1.619 nan 8.150 nan 0.000 0.471 76 T N -4.516 109.850 114.554 -0.314 0.000 3.040 76 T HA 0.405 4.755 4.350 0.000 0.000 0.252 76 T C 1.377 175.969 174.700 -0.179 0.000 1.064 76 T CA 1.312 63.288 62.100 -0.208 0.000 1.110 76 T CB 0.181 68.936 68.868 -0.188 0.000 0.921 76 T HN 1.841 nan 8.240 nan 0.000 0.480 77 G N 1.038 109.645 108.800 -0.322 0.000 2.171 77 G HA2 -0.166 3.794 3.960 0.000 0.000 0.238 77 G HA3 -0.166 3.794 3.960 0.000 0.000 0.238 77 G C -0.243 174.713 174.900 0.093 0.000 1.039 77 G CA 0.370 45.378 45.100 -0.154 0.000 0.759 77 G HN 0.865 nan 8.290 nan 0.000 0.501 78 K N -1.125 119.252 120.400 -0.038 0.000 2.507 78 K HA 0.804 5.124 4.320 0.000 0.000 0.284 78 K C 0.501 177.184 176.600 0.138 0.000 1.038 78 K CA -0.189 56.203 56.287 0.175 0.000 0.903 78 K CB 0.963 33.526 32.500 0.104 0.000 1.531 78 K HN 0.984 nan 8.250 nan 0.000 0.430 79 A N 0.417 123.347 122.820 0.184 0.000 2.406 79 A HA 0.203 4.523 4.320 0.000 0.000 0.243 79 A C -0.162 177.479 177.584 0.095 0.000 1.082 79 A CA 0.520 52.652 52.037 0.158 0.000 0.786 79 A CB 0.183 19.254 19.000 0.118 0.000 1.029 79 A HN 0.777 nan 8.150 nan 0.000 0.495 80 D N -0.775 119.684 120.400 0.098 0.000 2.345 80 D HA 0.130 4.770 4.640 0.000 0.000 0.290 80 D C -0.387 175.907 176.300 -0.011 0.000 1.107 80 D CA 0.184 54.238 54.000 0.090 0.000 0.836 80 D CB 0.188 41.157 40.800 0.281 0.000 1.406 80 D HN 0.661 nan 8.370 nan 0.000 0.532 81 R N -0.558 119.899 120.500 -0.072 0.000 1.052 81 R HA -0.131 4.209 4.340 0.000 0.000 0.427 81 R C 0.401 176.514 176.300 -0.312 0.000 1.365 81 R CA 0.206 56.215 56.100 -0.152 0.000 1.346 81 R CB -0.960 29.279 30.300 -0.103 0.000 3.713 81 R HN -0.064 nan 8.270 nan 0.000 0.503 82 V N 1.356 121.037 119.914 -0.389 0.000 2.581 82 V HA 0.158 4.278 4.120 0.000 0.000 0.240 82 V C 1.380 176.891 176.094 -0.972 0.000 1.054 82 V CA 1.552 63.466 62.300 -0.643 0.000 1.076 82 V CB -0.306 31.174 31.823 -0.571 0.000 0.748 82 V HN 1.226 nan 8.190 nan 0.000 0.474 83 G N 0.022 108.391 108.800 -0.719 0.000 2.953 83 G HA2 -0.219 3.741 3.960 0.000 0.000 0.421 83 G HA3 -0.219 3.741 3.960 0.000 0.000 0.421 83 G C -0.795 173.699 174.900 -0.676 0.000 1.531 83 G CA 0.136 44.830 45.100 -0.676 0.000 0.971 83 G HN 0.260 nan 8.290 nan 0.000 0.558 84 F N -0.675 119.446 119.950 0.285 0.000 2.692 84 F HA 0.841 5.368 4.527 0.000 0.000 0.320 84 F C 0.529 176.514 175.800 0.308 0.000 1.123 84 F CA -0.054 58.123 58.000 0.295 0.000 0.961 84 F CB 1.940 41.002 39.000 0.103 0.000 1.383 84 F HN 1.123 nan 8.300 nan 0.000 0.483 85 R N 0.819 121.584 120.500 0.441 0.000 1.134 85 R HA -0.168 4.172 4.340 0.000 0.000 0.422 85 R C -1.428 174.970 176.300 0.163 0.000 1.353 85 R CA 0.313 56.561 56.100 0.247 0.000 1.224 85 R CB -1.600 28.806 30.300 0.177 0.000 3.509 85 R HN 0.728 nan 8.270 nan 0.000 0.499 86 F N 2.306 122.283 119.950 0.046 0.000 2.429 86 F HA 0.201 4.728 4.527 -0.000 0.000 0.245 86 F C 1.710 177.498 175.800 -0.020 0.000 1.048 86 F CA 0.892 58.883 58.000 -0.015 0.000 1.013 86 F CB 0.298 39.304 39.000 0.010 0.000 1.141 86 F HN 0.808 nan 8.300 nan 0.000 0.653 87 E N -1.921 118.394 120.200 0.192 0.000 1.374 87 E HA -0.023 4.327 4.350 0.000 0.000 0.215 87 E C 0.373 176.976 176.600 0.006 0.000 1.048 87 E CA 0.210 56.630 56.400 0.034 0.000 1.129 87 E CB -0.478 29.176 29.700 -0.076 0.000 4.608 87 E HN 0.204 nan 8.360 nan 0.000 0.729 88 D N 1.132 121.528 120.400 -0.007 0.000 1.392 88 D HA 0.076 4.716 4.640 0.000 0.000 0.319 88 D C 1.551 177.861 176.300 0.017 0.000 1.214 88 D CA 2.249 56.240 54.000 -0.015 0.000 1.004 88 D CB -0.233 40.559 40.800 -0.012 0.000 1.823 88 D HN 0.229 nan 8.370 nan 0.000 0.586 89 G N -1.410 107.407 108.800 0.029 0.000 3.044 89 G HA2 0.104 4.064 3.960 0.000 0.000 0.223 89 G HA3 0.104 4.064 3.960 0.000 0.000 0.223 89 G C 0.056 174.986 174.900 0.051 0.000 1.123 89 G CA -0.171 44.948 45.100 0.032 0.000 0.765 89 G HN 0.064 nan 8.290 nan 0.000 0.546 90 K N 0.649 121.095 120.400 0.076 0.000 2.118 90 K HA 0.359 4.679 4.320 0.000 0.000 0.254 90 K C 0.534 177.213 176.600 0.131 0.000 0.961 90 K CA -0.680 55.666 56.287 0.097 0.000 0.876 90 K CB 2.619 35.187 32.500 0.112 0.000 1.077 90 K HN 0.035 nan 8.250 nan 0.000 0.440 91 K N 0.762 121.237 120.400 0.126 0.000 1.967 91 K HA -0.047 4.273 4.320 0.000 0.000 0.212 91 K C -0.172 176.567 176.600 0.232 0.000 1.044 91 K CA 0.881 57.266 56.287 0.163 0.000 0.942 91 K CB 0.028 32.606 32.500 0.130 0.000 0.726 91 K HN 0.309 nan 8.250 nan 0.000 0.440 92 V N 0.484 120.528 119.914 0.216 0.000 3.494 92 V HA -0.244 3.876 4.120 0.000 0.000 0.500 92 V C -0.767 175.381 176.094 0.090 0.000 0.682 92 V CA 0.600 62.979 62.300 0.131 0.000 2.050 92 V CB -0.231 31.638 31.823 0.078 0.000 2.483 92 V HN 0.567 nan 8.190 nan 0.000 0.507 93 R N 3.465 123.893 120.500 -0.122 0.000 2.782 93 R HA 0.963 5.303 4.340 0.000 0.000 0.258 93 R C -0.794 175.366 176.300 -0.234 0.000 1.055 93 R CA -0.135 55.725 56.100 -0.400 0.000 1.065 93 R CB 1.705 31.683 30.300 -0.536 0.000 1.172 93 R HN 0.853 nan 8.270 nan 0.000 0.510 94 F N -1.607 118.037 119.950 -0.510 0.000 2.654 94 F HA 0.423 4.950 4.527 0.000 0.000 0.314 94 F C -1.495 174.112 175.800 -0.321 0.000 1.116 94 F CA -1.551 56.229 58.000 -0.366 0.000 1.017 94 F CB 0.539 39.370 39.000 -0.283 0.000 1.285 94 F HN 0.223 nan 8.300 nan 0.000 0.448 95 F N 3.494 123.342 119.950 -0.170 0.000 2.563 95 F HA 0.303 4.830 4.527 0.000 0.000 0.363 95 F C 1.167 176.873 175.800 -0.155 0.000 1.123 95 F CA -0.161 57.712 58.000 -0.212 0.000 1.307 95 F CB 0.291 39.225 39.000 -0.111 0.000 1.115 95 F HN 0.389 nan 8.300 nan 0.000 0.592 96 K N 0.718 121.073 120.400 -0.075 0.000 2.400 96 K HA 0.050 4.370 4.320 0.000 0.000 0.253 96 K C 0.941 177.605 176.600 0.105 0.000 1.076 96 K CA 0.652 56.954 56.287 0.026 0.000 0.887 96 K CB -0.254 32.224 32.500 -0.036 0.000 1.168 96 K HN 0.776 nan 8.250 nan 0.000 0.505 97 S N 0.584 116.333 115.700 0.081 0.000 3.486 97 S HA -0.263 4.207 4.470 0.000 0.000 0.371 97 S C 0.191 174.820 174.600 0.048 0.000 1.001 97 S CA 1.589 59.821 58.200 0.053 0.000 1.164 97 S CB -1.900 61.316 63.200 0.026 0.000 0.911 97 S HN 0.845 nan 8.310 nan 0.000 0.472 98 N N -2.663 116.088 118.700 0.085 0.000 2.565 98 N HA -0.105 4.635 4.740 0.000 0.000 0.236 98 N C 0.262 175.836 175.510 0.107 0.000 1.542 98 N CA 1.180 54.266 53.050 0.060 0.000 2.933 98 N CB -1.181 37.304 38.487 -0.003 0.000 1.489 98 N HN 1.364 nan 8.380 nan 0.000 1.057 99 S N -0.131 115.696 115.700 0.211 0.000 3.473 99 S HA -0.303 4.167 4.470 0.000 0.000 0.339 99 S C 0.913 175.624 174.600 0.183 0.000 1.148 99 S CA 1.654 60.003 58.200 0.248 0.000 0.969 99 S CB -1.573 61.656 63.200 0.048 0.000 0.936 99 S HN 0.669 nan 8.310 nan 0.000 0.530 100 E N 0.126 120.465 120.200 0.231 0.000 2.150 100 E HA -0.029 4.321 4.350 0.000 0.000 0.193 100 E C 0.200 176.887 176.600 0.144 0.000 0.985 100 E CA 1.270 57.761 56.400 0.152 0.000 0.814 100 E CB 0.051 29.787 29.700 0.061 0.000 0.752 100 E HN 0.708 nan 8.360 nan 0.000 0.466 101 T N 0.522 115.194 114.554 0.197 0.000 0.567 101 T HA -0.171 4.179 4.350 0.000 0.000 0.771 101 T C -0.279 174.458 174.700 0.061 0.000 0.992 101 T CA 0.633 62.706 62.100 -0.045 0.000 4.062 101 T CB -0.940 67.659 68.868 -0.448 0.000 2.294 101 T HN 0.455 nan 8.240 nan 0.000 0.396 102 I N 0.000 120.561 120.570 -0.014 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.329 61.300 0.048 0.000 1.566 102 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494