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 3lap_1_D DATA FIRST_RESID 17 DATA SEQUENCE NRAGRQARIV AILSSAQVRS QNELAALLAA EGIEVTQATL SRDLEELGAV DATA SEQUENCE KLRGADGGTG IYVVPEDGSP VRGVSGGTDR MARLLGELLV STDDSGNLAV DATA SEQUENCE LRTPPGAAHY LASAIDRAAL PQVVGTIAGD DTILVVAREP TTGAQLAGMF DATA SEQUENCE ENLR 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.502 175.510 -0.013 0.000 1.280 17 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 17 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 18 R N -0.200 120.292 120.500 -0.013 0.000 2.052 18 R HA 0.265 4.606 4.340 0.000 0.000 0.226 18 R C 1.948 178.238 176.300 -0.016 0.000 1.145 18 R CA 1.606 57.696 56.100 -0.016 0.000 0.952 18 R CB -0.753 29.538 30.300 -0.015 0.000 0.847 18 R HN 0.599 nan 8.270 nan 0.000 0.431 19 A N 0.063 122.875 122.820 -0.014 0.000 2.070 19 A HA -0.042 4.278 4.320 0.000 0.000 0.220 19 A C 2.099 179.675 177.584 -0.013 0.000 1.159 19 A CA 1.585 53.614 52.037 -0.013 0.000 0.656 19 A CB -0.748 18.245 19.000 -0.011 0.000 0.800 19 A HN 0.614 nan 8.150 nan 0.000 0.453 20 G N -0.748 108.045 108.800 -0.012 0.000 2.411 20 G HA2 -0.140 3.820 3.960 0.000 0.000 0.213 20 G HA3 -0.140 3.820 3.960 0.000 0.000 0.213 20 G C 1.672 176.564 174.900 -0.014 0.000 1.166 20 G CA 0.700 45.793 45.100 -0.011 0.000 0.802 20 G HN 0.525 nan 8.290 nan 0.000 0.533 21 R N 0.168 120.659 120.500 -0.016 0.000 2.091 21 R HA -0.091 4.249 4.340 0.000 0.000 0.238 21 R C 2.594 178.880 176.300 -0.023 0.000 1.136 21 R CA 1.709 57.797 56.100 -0.019 0.000 0.959 21 R CB -0.245 30.042 30.300 -0.022 0.000 0.856 21 R HN 0.411 nan 8.270 nan 0.000 0.437 22 Q N -0.621 119.166 119.800 -0.022 0.000 2.123 22 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 22 Q C 2.130 178.118 176.000 -0.019 0.000 0.966 22 Q CA 1.288 57.076 55.803 -0.024 0.000 0.845 22 Q CB -0.012 28.713 28.738 -0.022 0.000 0.907 22 Q HN 0.425 nan 8.270 nan 0.000 0.439 23 A N 1.256 124.067 122.820 -0.015 0.000 1.902 23 A HA -0.183 4.137 4.320 0.000 0.000 0.217 23 A C 2.021 179.599 177.584 -0.011 0.000 1.181 23 A CA 1.102 53.132 52.037 -0.011 0.000 0.623 23 A CB -0.273 18.721 19.000 -0.009 0.000 0.818 23 A HN 0.112 nan 8.150 nan 0.000 0.443 24 R N -0.331 120.161 120.500 -0.013 0.000 2.120 24 R HA 0.009 4.350 4.340 0.000 0.000 0.234 24 R C 1.916 178.207 176.300 -0.015 0.000 1.123 24 R CA 1.170 57.263 56.100 -0.013 0.000 0.975 24 R CB -0.887 29.404 30.300 -0.014 0.000 0.866 24 R HN 0.674 nan 8.270 nan 0.000 0.446 25 I N -0.002 120.555 120.570 -0.022 0.000 2.286 25 I HA -0.210 3.960 4.170 0.000 0.000 0.245 25 I C 2.170 178.275 176.117 -0.019 0.000 1.104 25 I CA 0.828 62.111 61.300 -0.029 0.000 1.397 25 I CB -0.206 37.766 38.000 -0.047 0.000 1.072 25 I HN -0.137 nan 8.210 nan 0.000 0.417 26 V N 1.059 120.965 119.914 -0.014 0.000 2.469 26 V HA -0.312 3.808 4.120 0.000 0.000 0.251 26 V C 2.571 178.666 176.094 0.000 0.000 1.064 26 V CA 1.991 64.289 62.300 -0.004 0.000 1.066 26 V CB -0.947 30.874 31.823 -0.003 0.000 0.667 26 V HN 0.494 nan 8.190 nan 0.000 0.461 27 A N -0.074 122.745 122.820 -0.003 0.000 1.855 27 A HA -0.068 4.252 4.320 0.000 0.000 0.213 27 A C 2.131 179.716 177.584 0.002 0.000 1.195 27 A CA 1.425 53.462 52.037 -0.000 0.000 0.610 27 A CB -0.455 18.544 19.000 -0.002 0.000 0.837 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 I N -0.017 120.552 120.570 -0.001 0.000 2.335 28 I HA -0.269 3.901 4.170 0.000 0.000 0.251 28 I C 2.255 178.378 176.117 0.010 0.000 1.129 28 I CA 1.095 62.396 61.300 0.001 0.000 1.402 28 I CB -0.359 37.638 38.000 -0.005 0.000 1.069 28 I HN 0.312 nan 8.210 nan 0.000 0.424 29 L N 0.173 121.404 121.223 0.013 0.000 2.095 29 L HA -0.122 4.218 4.340 0.000 0.000 0.204 29 L C 2.726 179.614 176.870 0.030 0.000 1.080 29 L CA 1.417 56.275 54.840 0.030 0.000 0.759 29 L CB -0.508 41.574 42.059 0.039 0.000 0.914 29 L HN 0.301 nan 8.230 nan 0.000 0.439 30 S N -1.141 114.572 115.700 0.020 0.000 2.481 30 S HA -0.108 4.362 4.470 0.000 0.000 0.231 30 S C 1.946 176.555 174.600 0.014 0.000 0.996 30 S CA 0.929 59.139 58.200 0.017 0.000 0.942 30 S CB -0.230 62.978 63.200 0.013 0.000 0.768 30 S HN 0.524 nan 8.310 nan 0.000 0.520 31 S N 0.934 116.642 115.700 0.013 0.000 2.497 31 S HA 0.642 5.112 4.470 0.000 0.000 0.221 31 S C 0.768 175.375 174.600 0.013 0.000 1.037 31 S CA 0.053 58.260 58.200 0.011 0.000 0.920 31 S CB -0.152 63.053 63.200 0.008 0.000 0.800 31 S HN 0.718 nan 8.310 nan 0.000 0.505 32 A N 0.897 123.727 122.820 0.017 0.000 2.468 32 A HA 0.788 5.108 4.320 0.000 0.000 0.277 32 A C -0.800 176.801 177.584 0.027 0.000 1.203 32 A CA -0.827 51.222 52.037 0.019 0.000 0.932 32 A CB 0.792 19.804 19.000 0.019 0.000 1.438 32 A HN 0.348 nan 8.150 nan 0.000 0.468 33 Q N 0.606 120.424 119.800 0.029 0.000 2.932 33 Q HA 0.390 4.730 4.340 0.000 0.000 0.248 33 Q C -1.544 174.486 176.000 0.050 0.000 0.982 33 Q CA -0.321 55.503 55.803 0.036 0.000 0.730 33 Q CB 1.587 30.338 28.738 0.022 0.000 1.249 33 Q HN 0.436 nan 8.270 nan 0.000 0.476 34 V N 2.260 122.223 119.914 0.081 0.000 2.455 34 V HA 0.206 4.326 4.120 0.000 0.000 0.273 34 V C 1.084 177.278 176.094 0.166 0.000 1.045 34 V CA -0.065 62.303 62.300 0.114 0.000 0.976 34 V CB 0.887 32.782 31.823 0.120 0.000 0.993 34 V HN 0.651 nan 8.190 nan 0.000 0.475 35 R N 2.490 123.062 120.500 0.119 0.000 2.334 35 R HA 0.225 4.566 4.340 0.000 0.000 0.212 35 R C 0.489 176.866 176.300 0.129 0.000 0.897 35 R CA 0.414 56.560 56.100 0.077 0.000 1.056 35 R CB 0.656 30.973 30.300 0.029 0.000 1.046 35 R HN 0.777 nan 8.270 nan 0.000 0.513 36 S N -1.329 114.491 115.700 0.201 0.000 2.596 36 S HA 0.197 4.667 4.470 0.000 0.000 0.270 36 S C 0.269 174.965 174.600 0.160 0.000 1.155 36 S CA -0.941 57.386 58.200 0.212 0.000 0.827 36 S CB 2.267 65.528 63.200 0.102 0.000 1.130 36 S HN -0.021 nan 8.310 nan 0.000 0.467 37 Q N 0.633 120.495 119.800 0.104 0.000 2.123 37 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 37 Q C 1.247 177.238 176.000 -0.015 0.000 0.966 37 Q CA 1.246 57.032 55.803 -0.030 0.000 0.845 37 Q CB -0.298 28.407 28.738 -0.056 0.000 0.907 37 Q HN 0.670 nan 8.270 nan 0.000 0.439 38 N N 0.992 119.699 118.700 0.012 0.000 2.205 38 N HA -0.198 4.542 4.740 0.000 0.000 0.186 38 N C 1.463 176.978 175.510 0.008 0.000 1.015 38 N CA 1.103 54.157 53.050 0.007 0.000 0.862 38 N CB -0.081 38.414 38.487 0.014 0.000 0.986 38 N HN 0.363 nan 8.380 nan 0.000 0.429 39 E N 0.063 120.276 120.200 0.020 0.000 2.107 39 E HA -0.119 4.231 4.350 0.000 0.000 0.191 39 E C 1.783 178.388 176.600 0.009 0.000 0.982 39 E CA 0.467 56.880 56.400 0.021 0.000 0.809 39 E CB -0.037 29.688 29.700 0.041 0.000 0.756 39 E HN 0.154 nan 8.360 nan 0.000 0.459 40 L N 0.422 121.642 121.223 -0.005 0.000 2.291 40 L HA 0.049 4.389 4.340 0.000 0.000 0.214 40 L C 2.030 178.882 176.870 -0.030 0.000 1.120 40 L CA 1.657 56.480 54.840 -0.028 0.000 0.799 40 L CB -0.275 41.737 42.059 -0.078 0.000 0.925 40 L HN 0.157 nan 8.230 nan 0.000 0.446 41 A N -0.455 122.350 122.820 -0.025 0.000 1.897 41 A HA 0.035 4.355 4.320 0.000 0.000 0.215 41 A C 2.439 180.015 177.584 -0.013 0.000 1.181 41 A CA 1.332 53.356 52.037 -0.022 0.000 0.620 41 A CB -0.953 18.036 19.000 -0.018 0.000 0.821 41 A HN 0.512 nan 8.150 nan 0.000 0.443 42 A N -0.197 122.619 122.820 -0.007 0.000 1.898 42 A HA 0.020 4.340 4.320 0.000 0.000 0.216 42 A C 2.110 179.692 177.584 -0.004 0.000 1.181 42 A CA 1.308 53.343 52.037 -0.004 0.000 0.620 42 A CB -0.567 18.433 19.000 0.001 0.000 0.819 42 A HN 0.448 nan 8.150 nan 0.000 0.442 43 L N -0.841 120.379 121.223 -0.004 0.000 2.131 43 L HA -0.154 4.186 4.340 0.000 0.000 0.210 43 L C 2.413 179.279 176.870 -0.008 0.000 1.092 43 L CA 0.947 55.785 54.840 -0.004 0.000 0.759 43 L CB -0.417 41.641 42.059 -0.002 0.000 0.903 43 L HN 0.389 nan 8.230 nan 0.000 0.435 44 L N -1.056 120.160 121.223 -0.012 0.000 2.209 44 L HA -0.041 4.299 4.340 0.000 0.000 0.207 44 L C 2.790 179.654 176.870 -0.011 0.000 1.094 44 L CA 0.681 55.513 54.840 -0.014 0.000 0.790 44 L CB -0.468 41.579 42.059 -0.020 0.000 0.932 44 L HN 0.164 nan 8.230 nan 0.000 0.447 45 A N 0.313 123.127 122.820 -0.009 0.000 1.858 45 A HA -0.178 4.142 4.320 0.000 0.000 0.216 45 A C 2.446 180.027 177.584 -0.006 0.000 1.190 45 A CA 1.658 53.691 52.037 -0.007 0.000 0.617 45 A CB -0.791 18.205 19.000 -0.006 0.000 0.827 45 A HN 0.359 nan 8.150 nan 0.000 0.443 46 A N -0.894 121.924 122.820 -0.004 0.000 2.186 46 A HA -0.124 4.197 4.320 0.000 0.000 0.219 46 A C 1.748 179.330 177.584 -0.004 0.000 1.159 46 A CA 1.633 53.668 52.037 -0.003 0.000 0.680 46 A CB -0.385 18.614 19.000 -0.002 0.000 0.787 46 A HN 0.661 nan 8.150 nan 0.000 0.467 47 E N -1.763 118.434 120.200 -0.005 0.000 2.501 47 E HA 0.339 4.690 4.350 0.000 0.000 0.200 47 E C 1.163 177.759 176.600 -0.006 0.000 1.016 47 E CA 0.387 56.784 56.400 -0.005 0.000 0.921 47 E CB -0.200 29.496 29.700 -0.006 0.000 1.034 47 E HN 0.581 nan 8.360 nan 0.000 0.468 48 G N 1.185 109.981 108.800 -0.006 0.000 2.420 48 G HA2 -0.298 3.662 3.960 0.000 0.000 0.221 48 G HA3 -0.298 3.662 3.960 0.000 0.000 0.221 48 G C 0.376 175.272 174.900 -0.007 0.000 1.117 48 G CA 0.100 45.196 45.100 -0.006 0.000 0.657 48 G HN 0.284 nan 8.290 nan 0.000 0.512 49 I N 2.609 123.174 120.570 -0.009 0.000 2.587 49 I HA 0.226 4.396 4.170 0.000 0.000 0.284 49 I C 0.219 176.329 176.117 -0.012 0.000 1.134 49 I CA 0.501 61.794 61.300 -0.011 0.000 1.410 49 I CB 0.490 38.482 38.000 -0.013 0.000 1.392 49 I HN 0.256 nan 8.210 nan 0.000 0.545 50 E N 6.830 127.023 120.200 -0.011 0.000 2.133 50 E HA 0.559 4.909 4.350 0.000 0.000 0.274 50 E C -0.955 175.637 176.600 -0.014 0.000 0.930 50 E CA -0.589 55.804 56.400 -0.011 0.000 0.770 50 E CB 2.061 31.756 29.700 -0.009 0.000 1.104 50 E HN 0.441 nan 8.360 nan 0.000 0.403 51 V N -0.564 119.340 119.914 -0.016 0.000 3.159 51 V HA 0.593 4.713 4.120 0.000 0.000 0.308 51 V C 0.101 176.184 176.094 -0.018 0.000 1.190 51 V CA -1.203 61.086 62.300 -0.018 0.000 1.037 51 V CB 1.548 33.356 31.823 -0.024 0.000 1.060 51 V HN 0.736 nan 8.190 nan 0.000 0.437 52 T N -1.662 112.881 114.554 -0.018 0.000 2.912 52 T HA 0.309 4.659 4.350 0.000 0.000 0.280 52 T C 0.781 175.467 174.700 -0.022 0.000 0.989 52 T CA -0.029 62.061 62.100 -0.017 0.000 0.995 52 T CB 1.672 70.533 68.868 -0.013 0.000 1.077 52 T HN 0.863 nan 8.240 nan 0.000 0.531 53 Q N 0.497 120.286 119.800 -0.019 0.000 2.084 53 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 53 Q C 2.350 178.335 176.000 -0.024 0.000 0.978 53 Q CA 2.108 57.898 55.803 -0.022 0.000 0.844 53 Q CB -1.015 27.717 28.738 -0.010 0.000 0.898 53 Q HN 0.902 nan 8.270 nan 0.000 0.426 54 A N 0.235 123.045 122.820 -0.017 0.000 1.903 54 A HA -0.232 4.088 4.320 0.000 0.000 0.219 54 A C 2.304 179.874 177.584 -0.022 0.000 1.191 54 A CA 2.438 54.466 52.037 -0.015 0.000 0.638 54 A CB -1.101 17.892 19.000 -0.011 0.000 0.823 54 A HN 0.543 nan 8.150 nan 0.000 0.451 55 T N 0.200 114.739 114.554 -0.026 0.000 2.812 55 T HA 0.002 4.352 4.350 0.000 0.000 0.264 55 T C 1.817 176.491 174.700 -0.043 0.000 1.042 55 T CA 1.296 63.378 62.100 -0.030 0.000 1.140 55 T CB -0.348 68.504 68.868 -0.027 0.000 0.870 55 T HN 0.372 nan 8.240 nan 0.000 0.445 56 L N 1.052 122.243 121.223 -0.054 0.000 2.046 56 L HA -0.117 4.223 4.340 0.000 0.000 0.208 56 L C 2.888 179.701 176.870 -0.095 0.000 1.077 56 L CA 1.107 55.896 54.840 -0.085 0.000 0.747 56 L CB -0.726 41.272 42.059 -0.102 0.000 0.896 56 L HN 0.294 nan 8.230 nan 0.000 0.432 57 S N 0.138 115.798 115.700 -0.067 0.000 2.365 57 S HA -0.231 4.239 4.470 0.000 0.000 0.225 57 S C 2.148 176.725 174.600 -0.039 0.000 1.039 57 S CA 1.537 59.709 58.200 -0.048 0.000 1.033 57 S CB -0.088 63.101 63.200 -0.019 0.000 0.887 57 S HN 0.352 nan 8.310 nan 0.000 0.447 58 R N 0.630 121.110 120.500 -0.034 0.000 2.081 58 R HA -0.034 4.306 4.340 0.000 0.000 0.235 58 R C 2.134 178.414 176.300 -0.033 0.000 1.131 58 R CA 1.628 57.712 56.100 -0.027 0.000 0.960 58 R CB -0.451 29.835 30.300 -0.023 0.000 0.856 58 R HN 0.458 nan 8.270 nan 0.000 0.436 59 D N 0.892 121.265 120.400 -0.045 0.000 2.097 59 D HA -0.143 4.498 4.640 0.000 0.000 0.195 59 D C 2.034 178.302 176.300 -0.053 0.000 0.989 59 D CA 1.181 55.152 54.000 -0.048 0.000 0.827 59 D CB -0.156 40.609 40.800 -0.058 0.000 0.966 59 D HN 0.169 nan 8.370 nan 0.000 0.456 60 L N 0.929 122.104 121.223 -0.080 0.000 2.083 60 L HA -0.134 4.206 4.340 0.000 0.000 0.209 60 L C 2.519 179.376 176.870 -0.022 0.000 1.083 60 L CA 0.917 55.707 54.840 -0.082 0.000 0.752 60 L CB -0.351 41.598 42.059 -0.183 0.000 0.899 60 L HN -0.004 nan 8.230 nan 0.000 0.433 61 E N 0.812 121.002 120.200 -0.015 0.000 2.077 61 E HA -0.243 4.108 4.350 0.000 0.000 0.193 61 E C 1.914 178.511 176.600 -0.004 0.000 0.989 61 E CA 1.623 58.023 56.400 0.001 0.000 0.800 61 E CB 0.094 29.793 29.700 -0.001 0.000 0.746 61 E HN 0.576 nan 8.360 nan 0.000 0.452 62 E N 0.090 120.282 120.200 -0.013 0.000 2.047 62 E HA -0.168 4.183 4.350 0.000 0.000 0.191 62 E C 2.165 178.759 176.600 -0.010 0.000 0.987 62 E CA 0.618 57.010 56.400 -0.013 0.000 0.799 62 E CB -0.088 29.602 29.700 -0.017 0.000 0.752 62 E HN 0.118 nan 8.360 nan 0.000 0.449 63 L N -0.132 121.084 121.223 -0.012 0.000 2.187 63 L HA -0.068 4.272 4.340 0.000 0.000 0.213 63 L C 1.646 178.519 176.870 0.006 0.000 1.100 63 L CA 1.976 56.812 54.840 -0.007 0.000 0.765 63 L CB -0.997 41.053 42.059 -0.015 0.000 0.904 63 L HN 0.402 nan 8.230 nan 0.000 0.437 64 G N -1.761 107.046 108.800 0.012 0.000 2.137 64 G HA2 -0.210 3.750 3.960 0.000 0.000 0.237 64 G HA3 -0.210 3.750 3.960 0.000 0.000 0.237 64 G C 0.535 175.463 174.900 0.045 0.000 1.002 64 G CA 0.238 45.352 45.100 0.024 0.000 0.702 64 G HN 0.743 nan 8.290 nan 0.000 0.515 65 A N -0.600 122.256 122.820 0.061 0.000 2.477 65 A HA 0.682 5.002 4.320 0.000 0.000 0.246 65 A C 0.745 178.437 177.584 0.178 0.000 1.078 65 A CA 0.607 52.718 52.037 0.122 0.000 0.770 65 A CB 0.665 19.734 19.000 0.115 0.000 1.011 65 A HN 1.932 nan 8.150 nan 0.000 0.494 66 V N 0.193 120.202 119.914 0.158 0.000 2.638 66 V HA 0.548 4.668 4.120 0.000 0.000 0.306 66 V C -0.264 175.812 176.094 -0.029 0.000 1.052 66 V CA -1.128 61.218 62.300 0.076 0.000 0.885 66 V CB 1.508 33.348 31.823 0.029 0.000 0.999 66 V HN 0.823 nan 8.190 nan 0.000 0.424 67 K N 4.312 124.587 120.400 -0.208 0.000 2.315 67 K HA 0.434 4.755 4.320 0.000 0.000 0.291 67 K C -0.709 175.776 176.600 -0.193 0.000 1.074 67 K CA -0.235 55.806 56.287 -0.410 0.000 0.936 67 K CB 0.282 32.446 32.500 -0.560 0.000 1.049 67 K HN 0.670 nan 8.250 nan 0.000 0.471 68 L N 4.758 125.899 121.223 -0.136 0.000 2.360 68 L HA 0.566 4.906 4.340 0.000 0.000 0.271 68 L C 0.135 176.965 176.870 -0.067 0.000 1.057 68 L CA -0.552 54.244 54.840 -0.074 0.000 0.803 68 L CB 1.501 43.537 42.059 -0.039 0.000 1.207 68 L HN 0.775 nan 8.230 nan 0.000 0.445 69 R N 0.537 121.009 120.500 -0.047 0.000 2.690 69 R HA 0.617 4.958 4.340 0.000 0.000 0.269 69 R C -0.805 175.480 176.300 -0.025 0.000 1.037 69 R CA -0.809 55.268 56.100 -0.037 0.000 0.877 69 R CB 1.045 31.319 30.300 -0.043 0.000 1.255 69 R HN 0.583 nan 8.270 nan 0.000 0.467 70 G N 0.232 109.021 108.800 -0.019 0.000 2.568 70 G HA2 0.583 4.543 3.960 0.000 0.000 0.293 70 G HA3 0.583 4.543 3.960 0.000 0.000 0.293 70 G C -0.502 174.390 174.900 -0.013 0.000 1.347 70 G CA -0.662 44.430 45.100 -0.014 0.000 1.039 70 G HN 0.766 nan 8.290 nan 0.000 0.523 71 A N -0.703 122.111 122.820 -0.010 0.000 2.511 71 A HA 0.416 4.736 4.320 0.000 0.000 0.242 71 A C 0.454 178.032 177.584 -0.009 0.000 1.069 71 A CA 0.740 52.772 52.037 -0.009 0.000 0.763 71 A CB -0.430 18.566 19.000 -0.007 0.000 1.001 71 A HN 0.903 nan 8.150 nan 0.000 0.498 72 D N 0.736 121.130 120.400 -0.010 0.000 2.751 72 D HA -0.180 4.461 4.640 0.000 0.000 0.233 72 D C 0.809 177.102 176.300 -0.011 0.000 1.149 72 D CA 1.650 55.644 54.000 -0.009 0.000 0.682 72 D CB -1.343 39.453 40.800 -0.007 0.000 1.068 72 D HN 0.849 nan 8.370 nan 0.000 0.429 73 G N -0.776 108.016 108.800 -0.014 0.000 3.314 73 G HA2 0.460 4.420 3.960 0.000 0.000 0.238 73 G HA3 0.460 4.420 3.960 0.000 0.000 0.238 73 G C 1.204 176.091 174.900 -0.021 0.000 1.184 73 G CA 0.480 45.570 45.100 -0.017 0.000 0.806 73 G HN 0.758 nan 8.290 nan 0.000 0.536 74 G N 0.073 108.862 108.800 -0.019 0.000 2.578 74 G HA2 -0.273 3.687 3.960 0.000 0.000 0.275 74 G HA3 -0.273 3.687 3.960 0.000 0.000 0.275 74 G C 0.257 175.139 174.900 -0.030 0.000 1.271 74 G CA 0.095 45.182 45.100 -0.021 0.000 0.941 74 G HN 0.561 nan 8.290 nan 0.000 0.564 75 T N 1.467 116.002 114.554 -0.031 0.000 2.901 75 T HA 0.523 4.873 4.350 0.000 0.000 0.301 75 T C 1.200 175.864 174.700 -0.060 0.000 1.012 75 T CA 0.833 62.906 62.100 -0.045 0.000 1.135 75 T CB 0.640 69.486 68.868 -0.036 0.000 0.936 75 T HN 1.317 nan 8.240 nan 0.000 0.539 76 G N 2.169 110.912 108.800 -0.095 0.000 2.588 76 G HA2 0.590 4.550 3.960 0.000 0.000 0.281 76 G HA3 0.590 4.550 3.960 0.000 0.000 0.281 76 G C -0.270 174.550 174.900 -0.134 0.000 1.236 76 G CA -0.736 44.295 45.100 -0.115 0.000 0.969 76 G HN 0.887 nan 8.290 nan 0.000 0.504 77 I N -2.984 117.518 120.570 -0.113 0.000 2.603 77 I HA 0.557 4.727 4.170 0.000 0.000 0.300 77 I C -1.047 175.012 176.117 -0.096 0.000 1.017 77 I CA -1.410 59.845 61.300 -0.075 0.000 1.098 77 I CB 1.841 39.841 38.000 0.001 0.000 1.279 77 I HN 0.406 nan 8.210 nan 0.000 0.437 78 Y N 3.930 124.229 120.300 -0.001 0.000 2.497 78 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 78 Y C 0.440 176.339 175.900 -0.001 0.000 1.199 78 Y CA 0.198 58.297 58.100 -0.001 0.000 1.425 78 Y CB 1.270 39.730 38.460 -0.001 0.000 1.291 78 Y HN 0.545 nan 8.280 nan 0.000 0.562 79 V N 4.759 124.769 119.914 0.161 0.000 2.817 79 V HA 0.629 4.749 4.120 0.000 0.000 0.303 79 V C -1.608 174.535 176.094 0.081 0.000 1.151 79 V CA -0.890 61.465 62.300 0.092 0.000 0.929 79 V CB 1.735 33.586 31.823 0.046 0.000 1.030 79 V HN 0.621 nan 8.190 nan 0.000 0.427 80 V N 5.360 125.309 119.914 0.058 0.000 2.370 80 V HA 0.794 4.914 4.120 0.000 0.000 0.279 80 V C -2.268 173.843 176.094 0.028 0.000 1.029 80 V CA -1.597 60.727 62.300 0.041 0.000 0.870 80 V CB 0.825 32.665 31.823 0.029 0.000 0.984 80 V HN 0.920 nan 8.190 nan 0.000 0.451 81 P HA 0.277 nan 4.420 nan 0.000 0.268 81 P C -0.455 176.853 177.300 0.012 0.000 1.205 81 P CA 0.043 63.152 63.100 0.016 0.000 0.771 81 P CB 0.379 32.088 31.700 0.014 0.000 0.858 82 E N 1.427 121.633 120.200 0.010 0.000 2.364 82 E HA 0.052 4.403 4.350 0.000 0.000 0.270 82 E C -0.320 176.283 176.600 0.006 0.000 1.398 82 E CA -0.078 56.327 56.400 0.007 0.000 1.721 82 E CB -0.520 29.184 29.700 0.007 0.000 1.525 82 E HN 0.362 nan 8.360 nan 0.000 0.446 83 D N -0.312 120.091 120.400 0.006 0.000 3.028 83 D HA -0.178 4.462 4.640 0.000 0.000 0.211 83 D C 0.706 177.010 176.300 0.006 0.000 1.136 83 D CA 1.644 55.647 54.000 0.005 0.000 0.987 83 D CB -1.082 39.721 40.800 0.004 0.000 1.128 83 D HN 0.534 nan 8.370 nan 0.000 0.406 84 G N -0.561 108.242 108.800 0.006 0.000 2.636 84 G HA2 0.389 4.349 3.960 0.000 0.000 0.246 84 G HA3 0.389 4.349 3.960 0.000 0.000 0.246 84 G C 0.277 175.181 174.900 0.007 0.000 1.216 84 G CA 0.098 45.202 45.100 0.006 0.000 0.854 84 G HN 0.157 nan 8.290 nan 0.000 0.572 85 S N 0.843 116.547 115.700 0.006 0.000 2.617 85 S HA 0.407 4.877 4.470 0.000 0.000 0.269 85 S C -2.166 172.438 174.600 0.006 0.000 1.292 85 S CA -0.606 57.598 58.200 0.006 0.000 1.010 85 S CB 1.265 64.469 63.200 0.006 0.000 0.944 85 S HN 0.438 nan 8.310 nan 0.000 0.536 86 P HA 0.187 nan 4.420 nan 0.000 0.275 86 P C -0.795 176.507 177.300 0.003 0.000 1.276 86 P CA -0.361 62.742 63.100 0.005 0.000 0.782 86 P CB 0.140 31.843 31.700 0.005 0.000 0.851 87 V N 6.082 125.997 119.914 0.002 0.000 2.644 87 V HA -0.225 3.895 4.120 0.000 0.000 0.303 87 V C 1.615 177.710 176.094 0.002 0.000 1.058 87 V CA 1.014 63.315 62.300 0.002 0.000 1.228 87 V CB -1.072 30.751 31.823 0.000 0.000 0.861 87 V HN 0.745 nan 8.190 nan 0.000 0.484 88 R N 2.182 122.684 120.500 0.003 0.000 1.242 88 R HA -0.188 4.152 4.340 0.000 0.000 0.031 88 R C 1.167 177.470 176.300 0.005 0.000 0.958 88 R CA 1.553 57.656 56.100 0.004 0.000 1.982 88 R CB -1.605 28.696 30.300 0.003 0.000 0.179 88 R HN 0.921 nan 8.270 nan 0.000 0.729 89 G N 2.360 111.162 108.800 0.004 0.000 2.396 89 G HA2 0.448 4.409 3.960 0.000 0.000 0.292 89 G HA3 0.448 4.409 3.960 0.000 0.000 0.292 89 G C 0.380 175.284 174.900 0.005 0.000 1.106 89 G CA 0.075 45.178 45.100 0.004 0.000 1.055 89 G HN 0.346 nan 8.290 nan 0.000 0.424 90 V N 1.258 121.176 119.914 0.007 0.000 2.924 90 V HA 0.539 4.659 4.120 0.000 0.000 0.305 90 V C 1.007 177.104 176.094 0.006 0.000 1.073 90 V CA 0.209 62.514 62.300 0.007 0.000 1.098 90 V CB 1.690 33.518 31.823 0.008 0.000 1.000 90 V HN 0.544 nan 8.190 nan 0.000 0.484 91 S N 1.387 117.091 115.700 0.006 0.000 2.701 91 S HA 0.450 4.920 4.470 0.000 0.000 0.242 91 S C 1.381 175.984 174.600 0.005 0.000 1.025 91 S CA 0.922 59.126 58.200 0.006 0.000 1.016 91 S CB -0.349 62.855 63.200 0.007 0.000 0.977 91 S HN 2.239 nan 8.310 nan 0.000 0.546 92 G N 1.033 109.836 108.800 0.005 0.000 2.990 92 G HA2 -0.350 3.611 3.960 0.000 0.000 0.225 92 G HA3 -0.350 3.611 3.960 0.000 0.000 0.225 92 G C 1.265 176.168 174.900 0.005 0.000 1.304 92 G CA 0.186 45.289 45.100 0.006 0.000 0.816 92 G HN 0.907 nan 8.290 nan 0.000 0.528 93 G N -0.329 108.473 108.800 0.005 0.000 2.402 93 G HA2 0.083 4.043 3.960 0.000 0.000 0.216 93 G HA3 0.083 4.043 3.960 0.000 0.000 0.216 93 G C 1.731 176.632 174.900 0.003 0.000 1.162 93 G CA 2.499 47.601 45.100 0.003 0.000 0.777 93 G HN 0.776 nan 8.290 nan 0.000 0.539 94 T N 0.916 115.473 114.554 0.005 0.000 2.777 94 T HA -0.057 4.293 4.350 0.000 0.000 0.266 94 T C 2.000 176.704 174.700 0.006 0.000 1.040 94 T CA 1.418 63.522 62.100 0.006 0.000 1.141 94 T CB -0.241 68.628 68.868 0.001 0.000 0.868 94 T HN 0.135 nan 8.240 nan 0.000 0.444 95 D N 0.703 121.106 120.400 0.004 0.000 2.117 95 D HA -0.042 4.598 4.640 0.000 0.000 0.198 95 D C 2.223 178.525 176.300 0.003 0.000 0.982 95 D CA 0.813 54.816 54.000 0.005 0.000 0.828 95 D CB -0.263 40.540 40.800 0.005 0.000 0.967 95 D HN 0.283 nan 8.370 nan 0.000 0.464 96 R N 0.154 120.654 120.500 -0.001 0.000 2.081 96 R HA -0.099 4.242 4.340 0.000 0.000 0.235 96 R C 2.288 178.573 176.300 -0.025 0.000 1.131 96 R CA 1.146 57.240 56.100 -0.010 0.000 0.960 96 R CB -0.274 30.019 30.300 -0.013 0.000 0.856 96 R HN 0.159 nan 8.270 nan 0.000 0.436 97 M N 0.092 119.682 119.600 -0.016 0.000 2.080 97 M HA -0.167 4.313 4.480 0.000 0.000 0.260 97 M C 2.148 178.454 176.300 0.011 0.000 1.068 97 M CA 2.174 57.468 55.300 -0.009 0.000 1.109 97 M CB -0.207 32.410 32.600 0.028 0.000 1.342 97 M HN 0.335 nan 8.290 nan 0.000 0.405 98 A N 0.532 123.365 122.820 0.021 0.000 1.908 98 A HA -0.244 4.077 4.320 0.000 0.000 0.218 98 A C 2.189 179.783 177.584 0.017 0.000 1.181 98 A CA 2.064 54.117 52.037 0.027 0.000 0.627 98 A CB -0.874 18.138 19.000 0.019 0.000 0.818 98 A HN 0.665 nan 8.150 nan 0.000 0.445 99 R N -0.376 120.129 120.500 0.008 0.000 2.081 99 R HA -0.066 4.274 4.340 0.000 0.000 0.235 99 R C 1.949 178.251 176.300 0.003 0.000 1.131 99 R CA 1.625 57.729 56.100 0.008 0.000 0.960 99 R CB -0.373 29.933 30.300 0.009 0.000 0.856 99 R HN 0.526 nan 8.270 nan 0.000 0.436 100 L N 0.582 121.793 121.223 -0.021 0.000 2.109 100 L HA -0.141 4.199 4.340 0.000 0.000 0.207 100 L C 2.405 179.259 176.870 -0.028 0.000 1.086 100 L CA 0.825 55.639 54.840 -0.043 0.000 0.760 100 L CB -0.314 41.658 42.059 -0.146 0.000 0.910 100 L HN 0.271 nan 8.230 nan 0.000 0.437 101 L N -0.387 120.828 121.223 -0.013 0.000 2.042 101 L HA -0.161 4.179 4.340 0.000 0.000 0.210 101 L C 2.674 179.551 176.870 0.013 0.000 1.076 101 L CA 1.513 56.356 54.840 0.005 0.000 0.749 101 L CB -1.165 40.929 42.059 0.059 0.000 0.893 101 L HN 0.312 nan 8.230 nan 0.000 0.432 102 G N -0.723 108.088 108.800 0.018 0.000 2.422 102 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 102 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 102 G C 1.509 176.419 174.900 0.016 0.000 1.146 102 G CA 0.857 45.968 45.100 0.019 0.000 0.769 102 G HN 0.468 nan 8.290 nan 0.000 0.547 103 E N -0.357 119.853 120.200 0.017 0.000 2.076 103 E HA 0.075 4.425 4.350 0.000 0.000 0.190 103 E C 2.196 178.809 176.600 0.022 0.000 0.979 103 E CA 0.419 56.834 56.400 0.024 0.000 0.807 103 E CB -0.074 29.648 29.700 0.037 0.000 0.761 103 E HN 0.447 nan 8.360 nan 0.000 0.454 104 L N 0.631 121.862 121.223 0.013 0.000 2.672 104 L HA 0.270 4.611 4.340 0.000 0.000 0.236 104 L C 0.767 177.630 176.870 -0.012 0.000 1.092 104 L CA -0.303 54.543 54.840 0.010 0.000 0.887 104 L CB 0.644 42.714 42.059 0.018 0.000 1.168 104 L HN 0.144 nan 8.230 nan 0.000 0.502 105 L N 1.053 122.265 121.223 -0.018 0.000 2.369 105 L HA 0.105 4.445 4.340 0.000 0.000 0.279 105 L C 0.956 177.817 176.870 -0.016 0.000 1.108 105 L CA -0.069 54.753 54.840 -0.031 0.000 0.852 105 L CB 1.665 43.709 42.059 -0.024 0.000 1.169 105 L HN -0.054 nan 8.230 nan 0.000 0.452 106 V N 2.922 122.823 119.914 -0.022 0.000 2.575 106 V HA 0.031 4.151 4.120 0.000 0.000 0.242 106 V C 0.779 176.867 176.094 -0.009 0.000 1.045 106 V CA 1.128 63.420 62.300 -0.012 0.000 1.065 106 V CB 0.480 32.295 31.823 -0.014 0.000 0.717 106 V HN 0.908 nan 8.190 nan 0.000 0.467 107 S N -0.804 114.887 115.700 -0.016 0.000 2.565 107 S HA 0.604 5.074 4.470 0.000 0.000 0.269 107 S C -0.634 173.958 174.600 -0.012 0.000 1.153 107 S CA -0.100 58.096 58.200 -0.008 0.000 0.835 107 S CB 2.166 65.362 63.200 -0.007 0.000 1.122 107 S HN 0.402 nan 8.310 nan 0.000 0.462 108 T N -0.995 113.562 114.554 0.006 0.000 2.916 108 T HA 0.868 5.218 4.350 0.000 0.000 0.292 108 T C -1.321 173.391 174.700 0.020 0.000 1.055 108 T CA -0.393 61.718 62.100 0.017 0.000 1.009 108 T CB 1.940 70.846 68.868 0.064 0.000 1.118 108 T HN 0.781 nan 8.240 nan 0.000 0.497 109 D N -0.671 119.743 120.400 0.022 0.000 2.713 109 D HA 0.401 5.041 4.640 0.000 0.000 0.306 109 D C -1.985 174.331 176.300 0.027 0.000 1.299 109 D CA -0.130 53.882 54.000 0.020 0.000 0.823 109 D CB 2.400 43.204 40.800 0.007 0.000 1.353 109 D HN 0.928 nan 8.370 nan 0.000 0.447 110 D N -1.022 119.391 120.400 0.022 0.000 2.622 110 D HA 0.486 5.126 4.640 0.000 0.000 0.255 110 D C -1.535 174.775 176.300 0.016 0.000 1.246 110 D CA -0.403 53.611 54.000 0.025 0.000 0.795 110 D CB 1.672 42.492 40.800 0.032 0.000 1.369 110 D HN 0.176 nan 8.370 nan 0.000 0.425 111 S N -0.001 115.709 115.700 0.016 0.000 2.584 111 S HA 0.560 5.030 4.470 0.000 0.000 0.280 111 S C 0.456 175.063 174.600 0.012 0.000 1.162 111 S CA 0.790 58.997 58.200 0.012 0.000 0.951 111 S CB 0.727 63.932 63.200 0.008 0.000 1.108 111 S HN 1.389 nan 8.310 nan 0.000 0.464 112 G N 5.158 113.964 108.800 0.011 0.000 2.651 112 G HA2 -0.376 3.584 3.960 0.000 0.000 0.315 112 G HA3 -0.376 3.584 3.960 0.000 0.000 0.315 112 G C 0.471 175.379 174.900 0.014 0.000 1.258 112 G CA 0.801 45.907 45.100 0.010 0.000 1.002 112 G HN 1.441 nan 8.290 nan 0.000 0.551 113 N N 1.186 119.894 118.700 0.014 0.000 2.434 113 N HA 0.210 4.950 4.740 0.000 0.000 0.196 113 N C 0.435 175.961 175.510 0.026 0.000 1.183 113 N CA 0.388 53.449 53.050 0.018 0.000 0.849 113 N CB -0.098 38.398 38.487 0.015 0.000 0.992 113 N HN 0.609 nan 8.380 nan 0.000 0.460 114 L N 0.453 121.691 121.223 0.026 0.000 2.341 114 L HA 0.677 5.017 4.340 0.000 0.000 0.278 114 L C -0.241 176.654 176.870 0.042 0.000 1.005 114 L CA -1.154 53.705 54.840 0.031 0.000 0.818 114 L CB 1.858 43.927 42.059 0.018 0.000 1.259 114 L HN -0.007 nan 8.230 nan 0.000 0.418 115 A N 3.594 126.453 122.820 0.065 0.000 2.290 115 A HA 0.723 5.044 4.320 0.000 0.000 0.310 115 A C -0.553 177.043 177.584 0.020 0.000 1.202 115 A CA -0.447 51.637 52.037 0.078 0.000 0.837 115 A CB 1.170 20.287 19.000 0.195 0.000 1.139 115 A HN 0.418 nan 8.150 nan 0.000 0.509 116 V N 4.262 124.176 119.914 0.000 0.000 2.357 116 V HA 0.370 4.490 4.120 0.000 0.000 0.284 116 V C -0.286 175.772 176.094 -0.060 0.000 1.018 116 V CA -0.199 62.080 62.300 -0.035 0.000 0.841 116 V CB 0.939 32.750 31.823 -0.021 0.000 0.991 116 V HN 0.748 nan 8.190 nan 0.000 0.437 117 L N 5.684 126.839 121.223 -0.113 0.000 2.329 117 L HA 0.718 5.058 4.340 0.000 0.000 0.279 117 L C -0.095 176.710 176.870 -0.108 0.000 1.014 117 L CA -0.825 53.930 54.840 -0.141 0.000 0.814 117 L CB 1.790 43.687 42.059 -0.270 0.000 1.257 117 L HN 0.463 nan 8.230 nan 0.000 0.424 118 R N 1.281 121.733 120.500 -0.080 0.000 2.664 118 R HA 0.681 5.021 4.340 0.000 0.000 0.286 118 R C -0.213 176.051 176.300 -0.060 0.000 0.967 118 R CA -0.514 55.548 56.100 -0.063 0.000 0.933 118 R CB 2.148 32.424 30.300 -0.040 0.000 1.146 118 R HN 0.806 nan 8.270 nan 0.000 0.468 119 T N -1.312 113.210 114.554 -0.053 0.000 2.864 119 T HA 0.654 5.004 4.350 0.000 0.000 0.289 119 T C -2.642 172.046 174.700 -0.020 0.000 1.082 119 T CA -2.234 59.844 62.100 -0.037 0.000 1.009 119 T CB 2.028 70.872 68.868 -0.040 0.000 1.234 119 T HN 0.149 nan 8.240 nan 0.000 0.526 120 P HA 0.326 nan 4.420 nan 0.000 0.271 120 P C -2.625 174.675 177.300 0.002 0.000 1.233 120 P CA -1.130 61.971 63.100 0.001 0.000 0.789 120 P CB -0.823 30.884 31.700 0.010 0.000 0.951 121 P HA 0.008 nan 4.420 nan 0.000 0.262 121 P C 1.020 178.332 177.300 0.020 0.000 1.182 121 P CA 1.540 64.644 63.100 0.007 0.000 0.761 121 P CB -0.105 31.600 31.700 0.008 0.000 0.795 122 G N 2.830 111.649 108.800 0.033 0.000 2.234 122 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 122 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 122 G C 0.987 175.943 174.900 0.093 0.000 0.987 122 G CA 0.354 45.496 45.100 0.071 0.000 0.625 122 G HN 0.715 nan 8.290 nan 0.000 0.532 123 A N 0.087 122.941 122.820 0.057 0.000 2.238 123 A HA 0.741 5.062 4.320 0.000 0.000 0.210 123 A C 2.510 180.128 177.584 0.056 0.000 1.179 123 A CA 1.521 53.610 52.037 0.087 0.000 0.827 123 A CB -0.382 18.662 19.000 0.073 0.000 0.856 123 A HN 1.671 nan 8.150 nan 0.000 0.488 124 A N -0.187 122.600 122.820 -0.055 0.000 1.902 124 A HA -0.184 4.136 4.320 0.000 0.000 0.217 124 A C 1.963 179.452 177.584 -0.159 0.000 1.181 124 A CA 1.539 53.478 52.037 -0.164 0.000 0.623 124 A CB -0.897 17.936 19.000 -0.278 0.000 0.818 124 A HN 0.656 nan 8.150 nan 0.000 0.443 125 H N -2.600 116.497 119.070 0.044 0.000 2.387 125 H HA -0.165 4.391 4.556 0.001 0.000 0.299 125 H C 1.999 177.385 175.328 0.097 0.000 1.090 125 H CA 1.841 57.922 56.048 0.054 0.000 1.332 125 H CB -0.495 29.301 29.762 0.055 0.000 1.386 125 H HN 0.773 nan 8.280 nan 0.000 0.516 126 Y N 0.926 121.284 120.300 0.096 0.000 2.220 126 Y HA -0.173 4.377 4.550 0.001 0.000 0.291 126 Y C 2.561 178.470 175.900 0.015 0.000 1.129 126 Y CA 0.490 58.620 58.100 0.050 0.000 1.161 126 Y CB -0.031 38.453 38.460 0.039 0.000 0.997 126 Y HN 0.047 nan 8.280 nan 0.000 0.522 127 L N 0.751 121.933 121.223 -0.068 0.000 2.056 127 L HA -0.050 4.290 4.340 0.000 0.000 0.207 127 L C 2.418 179.200 176.870 -0.147 0.000 1.078 127 L CA 2.066 56.803 54.840 -0.173 0.000 0.749 127 L CB -1.270 40.717 42.059 -0.121 0.000 0.901 127 L HN 0.247 nan 8.230 nan 0.000 0.433 128 A N -1.463 121.299 122.820 -0.097 0.000 1.902 128 A HA -0.232 4.089 4.320 0.000 0.000 0.217 128 A C 2.529 180.087 177.584 -0.043 0.000 1.181 128 A CA 1.912 53.902 52.037 -0.079 0.000 0.623 128 A CB -1.189 17.775 19.000 -0.061 0.000 0.818 128 A HN 0.542 nan 8.150 nan 0.000 0.443 129 S N -0.301 115.387 115.700 -0.020 0.000 2.370 129 S HA -0.110 4.361 4.470 0.000 0.000 0.226 129 S C 2.164 176.734 174.600 -0.049 0.000 1.033 129 S CA 1.737 59.934 58.200 -0.006 0.000 1.011 129 S CB -0.495 62.729 63.200 0.041 0.000 0.852 129 S HN 0.855 nan 8.310 nan 0.000 0.457 130 A N 1.107 123.851 122.820 -0.126 0.000 1.933 130 A HA 0.020 4.340 4.320 0.000 0.000 0.218 130 A C 2.124 179.678 177.584 -0.050 0.000 1.175 130 A CA 1.495 53.456 52.037 -0.127 0.000 0.628 130 A CB -0.708 18.158 19.000 -0.223 0.000 0.814 130 A HN 0.638 nan 8.150 nan 0.000 0.444 131 I N -0.193 120.357 120.570 -0.034 0.000 2.202 131 I HA -0.216 3.954 4.170 0.000 0.000 0.242 131 I C 1.860 178.002 176.117 0.042 0.000 1.091 131 I CA 1.356 62.677 61.300 0.036 0.000 1.368 131 I CB -0.486 37.534 38.000 0.033 0.000 1.058 131 I HN 0.217 nan 8.210 nan 0.000 0.410 132 D N 0.970 121.382 120.400 0.019 0.000 2.133 132 D HA -0.175 4.465 4.640 0.000 0.000 0.195 132 D C 2.291 178.602 176.300 0.019 0.000 0.997 132 D CA 1.246 55.260 54.000 0.023 0.000 0.840 132 D CB -0.286 40.525 40.800 0.018 0.000 0.947 132 D HN 0.309 nan 8.370 nan 0.000 0.452 133 R N 0.385 120.890 120.500 0.009 0.000 2.189 133 R HA 0.098 4.438 4.340 0.000 0.000 0.218 133 R C 2.053 178.359 176.300 0.010 0.000 1.074 133 R CA 0.814 56.919 56.100 0.008 0.000 0.991 133 R CB -0.111 30.189 30.300 0.000 0.000 0.883 133 R HN 0.089 nan 8.270 nan 0.000 0.457 134 A N 1.382 124.212 122.820 0.016 0.000 2.119 134 A HA 0.176 4.496 4.320 0.000 0.000 0.217 134 A C 1.289 178.884 177.584 0.018 0.000 1.153 134 A CA 0.726 52.774 52.037 0.018 0.000 0.692 134 A CB -0.094 18.925 19.000 0.031 0.000 0.799 134 A HN 0.311 nan 8.150 nan 0.000 0.458 135 A N -0.930 121.904 122.820 0.023 0.000 2.415 135 A HA -0.144 4.176 4.320 0.000 0.000 0.292 135 A C 0.205 177.798 177.584 0.015 0.000 1.452 135 A CA 0.793 52.842 52.037 0.020 0.000 0.750 135 A CB -2.408 16.601 19.000 0.015 0.000 1.099 135 A HN 0.591 nan 8.150 nan 0.000 0.391 136 L N -0.334 120.900 121.223 0.018 0.000 2.490 136 L HA 0.111 4.451 4.340 0.000 0.000 0.274 136 L C -0.639 176.229 176.870 -0.003 0.000 1.201 136 L CA -1.367 53.472 54.840 -0.002 0.000 0.869 136 L CB 0.152 42.200 42.059 -0.018 0.000 1.123 136 L HN 0.214 nan 8.230 nan 0.000 0.484 137 P HA -0.199 nan 4.420 nan 0.000 0.217 137 P C 0.868 178.162 177.300 -0.011 0.000 1.148 137 P CA 1.119 64.213 63.100 -0.010 0.000 0.828 137 P CB 0.088 31.779 31.700 -0.015 0.000 0.783 138 Q N -1.053 118.733 119.800 -0.024 0.000 2.246 138 Q HA 0.124 4.465 4.340 0.000 0.000 0.202 138 Q C -0.120 175.879 176.000 -0.002 0.000 0.883 138 Q CA 0.218 56.008 55.803 -0.022 0.000 0.952 138 Q CB -0.210 28.500 28.738 -0.046 0.000 1.078 138 Q HN 0.089 nan 8.270 nan 0.000 0.493 139 V N 1.574 121.496 119.914 0.014 0.000 2.384 139 V HA 0.140 4.260 4.120 0.000 0.000 0.287 139 V C 1.184 177.300 176.094 0.036 0.000 1.020 139 V CA -0.428 61.900 62.300 0.046 0.000 0.850 139 V CB 1.732 33.604 31.823 0.082 0.000 0.987 139 V HN -0.017 nan 8.190 nan 0.000 0.436 140 V N 3.856 123.791 119.914 0.035 0.000 2.407 140 V HA 0.332 4.453 4.120 0.000 0.000 0.245 140 V C 1.140 177.250 176.094 0.028 0.000 1.041 140 V CA 1.781 64.097 62.300 0.026 0.000 1.040 140 V CB -0.263 31.573 31.823 0.022 0.000 0.671 140 V HN 1.009 nan 8.190 nan 0.000 0.455 141 G N -0.880 107.941 108.800 0.034 0.000 2.349 141 G HA2 0.515 4.475 3.960 0.000 0.000 0.294 141 G HA3 0.515 4.475 3.960 0.000 0.000 0.294 141 G C -0.927 173.991 174.900 0.030 0.000 1.380 141 G CA 0.176 45.295 45.100 0.031 0.000 0.811 141 G HN 0.261 nan 8.290 nan 0.000 0.519 142 T N -1.884 112.683 114.554 0.020 0.000 2.906 142 T HA 0.791 5.141 4.350 0.000 0.000 0.295 142 T C -0.856 173.844 174.700 0.000 0.000 1.061 142 T CA -0.819 61.283 62.100 0.003 0.000 1.000 142 T CB 1.975 70.835 68.868 -0.013 0.000 1.103 142 T HN 0.662 nan 8.240 nan 0.000 0.486 143 I N 1.464 122.026 120.570 -0.014 0.000 2.533 143 I HA 0.595 4.765 4.170 0.000 0.000 0.290 143 I C -0.041 176.049 176.117 -0.044 0.000 1.056 143 I CA -0.985 60.309 61.300 -0.010 0.000 1.057 143 I CB 1.593 39.592 38.000 -0.003 0.000 1.240 143 I HN 1.053 nan 8.210 nan 0.000 0.423 144 A N 4.419 127.209 122.820 -0.051 0.000 2.292 144 A HA 0.812 5.132 4.320 0.000 0.000 0.319 144 A C 0.408 177.873 177.584 -0.199 0.000 1.206 144 A CA -0.153 51.778 52.037 -0.178 0.000 0.835 144 A CB 1.251 20.082 19.000 -0.281 0.000 1.164 144 A HN 0.879 nan 8.150 nan 0.000 0.505 145 G N 0.413 109.081 108.800 -0.219 0.000 3.137 145 G HA2 0.319 4.280 3.960 0.000 0.000 0.163 145 G HA3 0.319 4.280 3.960 0.000 0.000 0.163 145 G C 0.423 175.144 174.900 -0.299 0.000 1.602 145 G CA 0.843 45.852 45.100 -0.152 0.000 1.067 145 G HN 0.658 nan 8.290 nan 0.000 0.568 146 D N -1.354 118.974 120.400 -0.120 0.000 2.338 146 D HA 0.030 4.670 4.640 0.000 0.000 0.224 146 D C 1.087 177.336 176.300 -0.085 0.000 0.967 146 D CA 1.184 55.148 54.000 -0.059 0.000 0.896 146 D CB 0.304 41.120 40.800 0.027 0.000 1.028 146 D HN 0.302 nan 8.370 nan 0.000 0.493 147 D N -1.397 118.958 120.400 -0.076 0.000 2.563 147 D HA 0.169 4.809 4.640 0.000 0.000 0.237 147 D C -0.641 175.613 176.300 -0.077 0.000 1.282 147 D CA -0.164 53.798 54.000 -0.063 0.000 0.816 147 D CB 0.371 41.151 40.800 -0.034 0.000 1.066 147 D HN -0.104 nan 8.370 nan 0.000 0.501 148 T N 0.384 114.877 114.554 -0.102 0.000 2.912 148 T HA 0.591 4.941 4.350 0.000 0.000 0.299 148 T C -0.599 174.028 174.700 -0.122 0.000 1.052 148 T CA -0.543 61.499 62.100 -0.095 0.000 0.996 148 T CB 1.875 70.703 68.868 -0.067 0.000 1.070 148 T HN 0.022 nan 8.240 nan 0.000 0.465 149 I N 2.714 123.210 120.570 -0.123 0.000 2.466 149 I HA 0.396 4.566 4.170 0.000 0.000 0.289 149 I C -1.175 174.880 176.117 -0.103 0.000 1.026 149 I CA -1.023 60.199 61.300 -0.130 0.000 1.078 149 I CB 1.826 39.722 38.000 -0.173 0.000 1.249 149 I HN 0.266 nan 8.210 nan 0.000 0.429 150 L N 7.243 128.424 121.223 -0.071 0.000 2.265 150 L HA 0.425 4.766 4.340 0.000 0.000 0.288 150 L C -0.253 176.597 176.870 -0.032 0.000 1.058 150 L CA -0.267 54.548 54.840 -0.042 0.000 0.809 150 L CB 1.454 43.499 42.059 -0.023 0.000 1.179 150 L HN 0.263 nan 8.230 nan 0.000 0.429 151 V N 4.989 124.896 119.914 -0.013 0.000 2.384 151 V HA 0.405 4.525 4.120 0.000 0.000 0.287 151 V C -0.131 176.001 176.094 0.063 0.000 1.020 151 V CA -0.877 61.445 62.300 0.036 0.000 0.850 151 V CB 1.831 33.712 31.823 0.096 0.000 0.987 151 V HN 0.369 nan 8.190 nan 0.000 0.436 152 V N 4.647 124.593 119.914 0.053 0.000 2.385 152 V HA 0.569 4.689 4.120 0.000 0.000 0.269 152 V C 0.789 176.913 176.094 0.050 0.000 1.043 152 V CA -0.376 61.950 62.300 0.043 0.000 0.906 152 V CB 1.244 33.084 31.823 0.029 0.000 0.995 152 V HN 0.979 nan 8.190 nan 0.000 0.467 153 A N 5.516 128.363 122.820 0.045 0.000 2.401 153 A HA 0.516 4.836 4.320 0.000 0.000 0.259 153 A C 0.436 178.033 177.584 0.020 0.000 1.103 153 A CA -0.415 51.642 52.037 0.034 0.000 0.789 153 A CB 0.148 19.165 19.000 0.028 0.000 1.035 153 A HN 0.895 nan 8.150 nan 0.000 0.491 154 R N 2.370 122.879 120.500 0.014 0.000 2.298 154 R HA 0.198 4.539 4.340 0.000 0.000 0.310 154 R C -0.476 175.827 176.300 0.004 0.000 1.068 154 R CA -0.135 55.970 56.100 0.008 0.000 0.957 154 R CB 0.268 30.572 30.300 0.006 0.000 1.003 154 R HN 0.802 nan 8.270 nan 0.000 0.454 155 E N 5.068 125.271 120.200 0.004 0.000 2.452 155 E HA -0.036 4.315 4.350 0.000 0.000 0.261 155 E C -1.542 175.057 176.600 -0.001 0.000 0.987 155 E CA -0.988 55.413 56.400 0.002 0.000 0.926 155 E CB 0.651 30.353 29.700 0.003 0.000 0.934 155 E HN 0.546 nan 8.360 nan 0.000 0.452 156 P HA 0.037 nan 4.420 nan 0.000 0.261 156 P C -0.482 176.815 177.300 -0.005 0.000 1.268 156 P CA -0.109 62.989 63.100 -0.003 0.000 0.833 156 P CB 0.405 32.102 31.700 -0.005 0.000 1.231 157 T N 1.486 116.035 114.554 -0.008 0.000 2.933 157 T HA 0.201 4.551 4.350 0.000 0.000 0.306 157 T C 0.820 175.518 174.700 -0.003 0.000 1.045 157 T CA 0.542 62.636 62.100 -0.011 0.000 1.143 157 T CB 0.158 69.015 68.868 -0.018 0.000 1.003 157 T HN 0.280 nan 8.240 nan 0.000 0.540 158 T N 0.126 114.678 114.554 -0.003 0.000 2.912 158 T HA 0.539 4.889 4.350 0.000 0.000 0.280 158 T C 1.765 176.473 174.700 0.013 0.000 0.989 158 T CA -0.447 61.656 62.100 0.005 0.000 0.995 158 T CB 1.371 70.241 68.868 0.004 0.000 1.077 158 T HN 0.492 nan 8.240 nan 0.000 0.531 159 G N -0.034 108.779 108.800 0.022 0.000 2.422 159 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 159 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 159 G C 1.697 176.621 174.900 0.040 0.000 1.146 159 G CA 0.700 45.823 45.100 0.038 0.000 0.769 159 G HN 1.062 nan 8.290 nan 0.000 0.547 160 A N 0.398 123.232 122.820 0.024 0.000 1.902 160 A HA -0.072 4.248 4.320 0.000 0.000 0.217 160 A C 2.328 179.921 177.584 0.014 0.000 1.181 160 A CA 1.907 53.957 52.037 0.022 0.000 0.623 160 A CB -0.395 18.613 19.000 0.013 0.000 0.818 160 A HN 0.449 nan 8.150 nan 0.000 0.443 161 Q N -1.205 118.595 119.800 0.001 0.000 2.079 161 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 161 Q C 2.068 178.043 176.000 -0.041 0.000 0.974 161 Q CA 1.316 57.107 55.803 -0.020 0.000 0.840 161 Q CB -0.293 28.430 28.738 -0.026 0.000 0.898 161 Q HN 0.524 nan 8.270 nan 0.000 0.430 162 L N 0.699 121.905 121.223 -0.028 0.000 2.017 162 L HA -0.160 4.180 4.340 0.000 0.000 0.208 162 L C 2.208 179.079 176.870 0.001 0.000 1.073 162 L CA 2.103 56.905 54.840 -0.063 0.000 0.745 162 L CB -0.967 41.117 42.059 0.041 0.000 0.894 162 L HN 0.162 nan 8.230 nan 0.000 0.432 163 A N -0.826 122.066 122.820 0.119 0.000 1.908 163 A HA -0.146 4.174 4.320 0.000 0.000 0.218 163 A C 2.344 179.996 177.584 0.113 0.000 1.181 163 A CA 1.752 53.900 52.037 0.185 0.000 0.627 163 A CB -1.523 17.545 19.000 0.113 0.000 0.818 163 A HN 0.519 nan 8.150 nan 0.000 0.445 164 G N -1.106 107.714 108.800 0.034 0.000 2.408 164 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 164 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 164 G C 1.553 176.439 174.900 -0.022 0.000 1.150 164 G CA 1.199 46.305 45.100 0.010 0.000 0.776 164 G HN 0.395 nan 8.290 nan 0.000 0.542 165 M N -0.048 119.493 119.600 -0.097 0.000 2.086 165 M HA 0.026 4.506 4.480 0.000 0.000 0.261 165 M C 2.268 178.463 176.300 -0.176 0.000 1.067 165 M CA 1.348 56.536 55.300 -0.187 0.000 1.116 165 M CB -0.713 31.692 32.600 -0.325 0.000 1.348 165 M HN 0.208 nan 8.290 nan 0.000 0.407 166 F N 1.138 121.082 119.950 -0.011 0.000 2.134 166 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 166 F C 2.526 178.320 175.800 -0.011 0.000 1.097 166 F CA 1.242 59.235 58.000 -0.013 0.000 1.264 166 F CB -1.125 37.866 39.000 -0.015 0.000 1.001 166 F HN 0.186 nan 8.300 nan 0.000 0.479 167 E N 0.444 120.741 120.200 0.161 0.000 2.070 167 E HA -0.283 4.067 4.350 0.000 0.000 0.197 167 E C 1.921 178.554 176.600 0.056 0.000 1.004 167 E CA 1.419 57.871 56.400 0.087 0.000 0.805 167 E CB -0.845 28.889 29.700 0.057 0.000 0.744 167 E HN 0.368 nan 8.360 nan 0.000 0.451 168 N N 0.047 118.767 118.700 0.034 0.000 2.443 168 N HA -0.116 4.624 4.740 0.000 0.000 0.184 168 N C 1.506 177.030 175.510 0.022 0.000 1.037 168 N CA 0.650 53.709 53.050 0.015 0.000 0.896 168 N CB -0.045 38.438 38.487 -0.007 0.000 0.959 168 N HN 0.126 nan 8.380 nan 0.000 0.442 169 L N -0.819 120.431 121.223 0.044 0.000 2.590 169 L HA 0.221 4.561 4.340 0.000 0.000 0.227 169 L C 1.426 178.327 176.870 0.052 0.000 1.099 169 L CA -0.330 54.539 54.840 0.049 0.000 0.872 169 L CB -0.119 41.980 42.059 0.068 0.000 1.088 169 L HN 0.120 nan 8.230 nan 0.000 0.479 170 R N 0.000 120.535 120.500 0.058 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.126 56.100 0.043 0.000 0.921 170 R CB 0.000 30.325 30.300 0.041 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535