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_E 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 -0.011 0.000 0.885 17 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 18 R N -0.204 120.288 120.500 -0.013 0.000 2.052 18 R HA 0.263 4.603 4.340 0.000 0.000 0.226 18 R C 1.945 178.235 176.300 -0.016 0.000 1.145 18 R CA 1.611 57.701 56.100 -0.016 0.000 0.952 18 R CB -0.747 29.544 30.300 -0.016 0.000 0.847 18 R HN 0.600 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 -0.040 4.280 4.320 0.000 0.000 0.220 19 A C 2.100 179.676 177.584 -0.013 0.000 1.159 19 A CA 1.577 53.606 52.037 -0.013 0.000 0.656 19 A CB -0.746 18.247 19.000 -0.011 0.000 0.800 19 A HN 0.612 nan 8.150 nan 0.000 0.453 20 G N -0.716 108.077 108.800 -0.012 0.000 2.396 20 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 20 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 20 G C 1.675 176.567 174.900 -0.014 0.000 1.166 20 G CA 0.710 45.803 45.100 -0.011 0.000 0.793 20 G HN 0.526 nan 8.290 nan 0.000 0.533 21 R N 0.173 120.664 120.500 -0.016 0.000 2.091 21 R HA -0.099 4.241 4.340 0.000 0.000 0.238 21 R C 2.605 178.891 176.300 -0.023 0.000 1.136 21 R CA 1.749 57.837 56.100 -0.019 0.000 0.959 21 R CB -0.254 30.033 30.300 -0.022 0.000 0.856 21 R HN 0.414 nan 8.270 nan 0.000 0.437 22 Q N -0.627 119.160 119.800 -0.022 0.000 2.119 22 Q HA -0.079 4.262 4.340 0.000 0.000 0.201 22 Q C 2.130 178.118 176.000 -0.019 0.000 0.972 22 Q CA 1.307 57.096 55.803 -0.024 0.000 0.847 22 Q CB -0.018 28.706 28.738 -0.022 0.000 0.903 22 Q HN 0.430 nan 8.270 nan 0.000 0.433 23 A N 1.229 124.040 122.820 -0.015 0.000 1.902 23 A HA -0.181 4.140 4.320 0.000 0.000 0.217 23 A C 2.020 179.597 177.584 -0.011 0.000 1.181 23 A CA 1.089 53.120 52.037 -0.011 0.000 0.623 23 A CB -0.263 18.732 19.000 -0.009 0.000 0.818 23 A HN 0.110 nan 8.150 nan 0.000 0.443 24 R N -0.320 120.172 120.500 -0.013 0.000 2.120 24 R HA 0.016 4.356 4.340 0.000 0.000 0.234 24 R C 1.919 178.210 176.300 -0.015 0.000 1.123 24 R CA 1.159 57.251 56.100 -0.013 0.000 0.975 24 R CB -0.886 29.406 30.300 -0.014 0.000 0.866 24 R HN 0.672 nan 8.270 nan 0.000 0.446 25 I N 0.031 120.588 120.570 -0.022 0.000 2.252 25 I HA -0.214 3.956 4.170 0.000 0.000 0.245 25 I C 2.175 178.281 176.117 -0.019 0.000 1.102 25 I CA 0.858 62.140 61.300 -0.029 0.000 1.385 25 I CB -0.215 37.757 38.000 -0.047 0.000 1.064 25 I HN -0.135 nan 8.210 nan 0.000 0.414 26 V N 1.047 120.953 119.914 -0.014 0.000 2.469 26 V HA -0.309 3.811 4.120 0.000 0.000 0.251 26 V C 2.577 178.671 176.094 0.000 0.000 1.064 26 V CA 1.984 64.281 62.300 -0.004 0.000 1.066 26 V CB -0.939 30.882 31.823 -0.003 0.000 0.667 26 V HN 0.493 nan 8.190 nan 0.000 0.461 27 A N -0.062 122.757 122.820 -0.003 0.000 1.855 27 A HA -0.071 4.249 4.320 0.000 0.000 0.213 27 A C 2.130 179.715 177.584 0.002 0.000 1.195 27 A CA 1.440 53.477 52.037 -0.000 0.000 0.610 27 A CB -0.456 18.543 19.000 -0.002 0.000 0.837 27 A HN 0.443 nan 8.150 nan 0.000 0.444 28 I N -0.033 120.536 120.570 -0.001 0.000 2.335 28 I HA -0.264 3.906 4.170 0.000 0.000 0.251 28 I C 2.244 178.367 176.117 0.010 0.000 1.129 28 I CA 1.069 62.370 61.300 0.002 0.000 1.402 28 I CB -0.353 37.644 38.000 -0.005 0.000 1.069 28 I HN 0.311 nan 8.210 nan 0.000 0.424 29 L N 0.171 121.402 121.223 0.013 0.000 2.095 29 L HA -0.119 4.221 4.340 0.000 0.000 0.204 29 L C 2.716 179.604 176.870 0.030 0.000 1.080 29 L CA 1.398 56.256 54.840 0.031 0.000 0.759 29 L CB -0.494 41.589 42.059 0.040 0.000 0.914 29 L HN 0.299 nan 8.230 nan 0.000 0.439 30 S N -1.176 114.536 115.700 0.021 0.000 2.481 30 S HA -0.103 4.367 4.470 0.000 0.000 0.231 30 S C 1.935 176.544 174.600 0.015 0.000 0.996 30 S CA 0.901 59.112 58.200 0.018 0.000 0.942 30 S CB -0.212 62.995 63.200 0.013 0.000 0.768 30 S HN 0.522 nan 8.310 nan 0.000 0.520 31 S N 0.883 116.591 115.700 0.013 0.000 2.497 31 S HA 0.647 5.117 4.470 0.000 0.000 0.221 31 S C 0.755 175.362 174.600 0.013 0.000 1.037 31 S CA 0.054 58.260 58.200 0.011 0.000 0.920 31 S CB -0.127 63.077 63.200 0.008 0.000 0.800 31 S HN 0.714 nan 8.310 nan 0.000 0.505 32 A N 0.894 123.724 122.820 0.017 0.000 2.468 32 A HA 0.790 5.110 4.320 0.000 0.000 0.277 32 A C -0.824 176.777 177.584 0.027 0.000 1.203 32 A CA -0.827 51.222 52.037 0.019 0.000 0.932 32 A CB 0.802 19.813 19.000 0.019 0.000 1.438 32 A HN 0.343 nan 8.150 nan 0.000 0.468 33 Q N 0.613 120.431 119.800 0.030 0.000 2.932 33 Q HA 0.393 4.733 4.340 0.000 0.000 0.248 33 Q C -1.542 174.488 176.000 0.050 0.000 0.982 33 Q CA -0.319 55.505 55.803 0.036 0.000 0.730 33 Q CB 1.590 30.341 28.738 0.022 0.000 1.249 33 Q HN 0.439 nan 8.270 nan 0.000 0.476 34 V N 2.231 122.194 119.914 0.081 0.000 2.432 34 V HA 0.214 4.335 4.120 0.000 0.000 0.271 34 V C 1.077 177.271 176.094 0.166 0.000 1.046 34 V CA -0.084 62.285 62.300 0.114 0.000 0.945 34 V CB 0.937 32.833 31.823 0.122 0.000 0.992 34 V HN 0.654 nan 8.190 nan 0.000 0.471 35 R N 2.455 123.026 120.500 0.120 0.000 2.334 35 R HA 0.228 4.568 4.340 0.000 0.000 0.212 35 R C 0.479 176.858 176.300 0.131 0.000 0.897 35 R CA 0.410 56.556 56.100 0.077 0.000 1.056 35 R CB 0.677 30.995 30.300 0.030 0.000 1.046 35 R HN 0.779 nan 8.270 nan 0.000 0.513 36 S N -1.329 114.492 115.700 0.202 0.000 2.596 36 S HA 0.200 4.670 4.470 0.000 0.000 0.270 36 S C 0.271 174.966 174.600 0.158 0.000 1.155 36 S CA -0.938 57.389 58.200 0.212 0.000 0.827 36 S CB 2.283 65.544 63.200 0.103 0.000 1.130 36 S HN -0.022 nan 8.310 nan 0.000 0.467 37 Q N 0.638 120.498 119.800 0.100 0.000 2.123 37 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 37 Q C 1.261 177.251 176.000 -0.017 0.000 0.966 37 Q CA 1.262 57.046 55.803 -0.033 0.000 0.845 37 Q CB -0.296 28.406 28.738 -0.059 0.000 0.907 37 Q HN 0.672 nan 8.270 nan 0.000 0.439 38 N N 0.987 119.693 118.700 0.011 0.000 2.205 38 N HA -0.201 4.539 4.740 0.000 0.000 0.186 38 N C 1.466 176.980 175.510 0.007 0.000 1.015 38 N CA 1.113 54.167 53.050 0.006 0.000 0.862 38 N CB -0.090 38.405 38.487 0.013 0.000 0.986 38 N HN 0.362 nan 8.380 nan 0.000 0.429 39 E N 0.070 120.282 120.200 0.020 0.000 2.106 39 E HA -0.122 4.228 4.350 0.000 0.000 0.192 39 E C 1.785 178.390 176.600 0.008 0.000 0.984 39 E CA 0.477 56.890 56.400 0.021 0.000 0.806 39 E CB -0.038 29.686 29.700 0.041 0.000 0.750 39 E HN 0.152 nan 8.360 nan 0.000 0.458 40 L N 0.405 121.624 121.223 -0.006 0.000 2.291 40 L HA 0.048 4.389 4.340 0.000 0.000 0.214 40 L C 2.025 178.877 176.870 -0.031 0.000 1.120 40 L CA 1.656 56.479 54.840 -0.029 0.000 0.799 40 L CB -0.276 41.735 42.059 -0.079 0.000 0.925 40 L HN 0.156 nan 8.230 nan 0.000 0.446 41 A N -0.463 122.341 122.820 -0.026 0.000 1.897 41 A HA 0.038 4.358 4.320 0.000 0.000 0.215 41 A C 2.437 180.013 177.584 -0.014 0.000 1.181 41 A CA 1.327 53.350 52.037 -0.022 0.000 0.620 41 A CB -0.950 18.039 19.000 -0.019 0.000 0.821 41 A HN 0.510 nan 8.150 nan 0.000 0.443 42 A N -0.208 122.607 122.820 -0.008 0.000 1.930 42 A HA 0.026 4.346 4.320 0.000 0.000 0.217 42 A C 2.106 179.688 177.584 -0.004 0.000 1.175 42 A CA 1.296 53.330 52.037 -0.004 0.000 0.627 42 A CB -0.560 18.440 19.000 0.001 0.000 0.815 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 L N -0.840 120.381 121.223 -0.004 0.000 2.131 43 L HA -0.150 4.190 4.340 0.000 0.000 0.210 43 L C 2.406 179.272 176.870 -0.008 0.000 1.092 43 L CA 0.927 55.764 54.840 -0.004 0.000 0.759 43 L CB -0.412 41.646 42.059 -0.002 0.000 0.903 43 L HN 0.389 nan 8.230 nan 0.000 0.435 44 L N -1.048 120.167 121.223 -0.012 0.000 2.209 44 L HA -0.039 4.301 4.340 0.000 0.000 0.207 44 L C 2.793 179.657 176.870 -0.011 0.000 1.094 44 L CA 0.683 55.515 54.840 -0.014 0.000 0.790 44 L CB -0.466 41.581 42.059 -0.020 0.000 0.932 44 L HN 0.163 nan 8.230 nan 0.000 0.447 45 A N 0.315 123.130 122.820 -0.010 0.000 1.877 45 A HA -0.181 4.139 4.320 0.000 0.000 0.216 45 A C 2.442 180.023 177.584 -0.006 0.000 1.186 45 A CA 1.670 53.702 52.037 -0.008 0.000 0.620 45 A CB -0.789 18.207 19.000 -0.007 0.000 0.822 45 A HN 0.361 nan 8.150 nan 0.000 0.443 46 A N -0.906 121.911 122.820 -0.004 0.000 2.186 46 A HA -0.120 4.200 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 1.627 53.662 52.037 -0.003 0.000 0.680 46 A CB -0.382 18.616 19.000 -0.002 0.000 0.787 46 A HN 0.661 nan 8.150 nan 0.000 0.467 47 E N -1.771 118.426 120.200 -0.005 0.000 2.501 47 E HA 0.339 4.689 4.350 0.000 0.000 0.200 47 E C 1.163 177.760 176.600 -0.006 0.000 1.016 47 E CA 0.391 56.787 56.400 -0.005 0.000 0.921 47 E CB -0.188 29.508 29.700 -0.006 0.000 1.034 47 E HN 0.580 nan 8.360 nan 0.000 0.468 48 G N 1.191 109.987 108.800 -0.006 0.000 2.420 48 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 48 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 48 G C 0.375 175.270 174.900 -0.007 0.000 1.117 48 G CA 0.096 45.193 45.100 -0.006 0.000 0.657 48 G HN 0.282 nan 8.290 nan 0.000 0.512 49 I N 2.605 123.170 120.570 -0.009 0.000 2.587 49 I HA 0.227 4.397 4.170 0.000 0.000 0.284 49 I C 0.218 176.328 176.117 -0.012 0.000 1.134 49 I CA 0.509 61.802 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 6.824 127.017 120.200 -0.011 0.000 2.133 50 E HA 0.557 4.907 4.350 0.000 0.000 0.274 50 E C -0.958 175.633 176.600 -0.014 0.000 0.930 50 E CA -0.588 55.805 56.400 -0.012 0.000 0.770 50 E CB 2.058 31.753 29.700 -0.009 0.000 1.104 50 E HN 0.440 nan 8.360 nan 0.000 0.403 51 V N -0.549 119.355 119.914 -0.016 0.000 3.159 51 V HA 0.594 4.714 4.120 0.000 0.000 0.308 51 V C 0.108 176.191 176.094 -0.018 0.000 1.190 51 V CA -1.199 61.090 62.300 -0.019 0.000 1.037 51 V CB 1.552 33.360 31.823 -0.025 0.000 1.060 51 V HN 0.735 nan 8.190 nan 0.000 0.437 52 T N -1.671 112.872 114.554 -0.019 0.000 2.912 52 T HA 0.309 4.659 4.350 0.000 0.000 0.280 52 T C 0.773 175.460 174.700 -0.023 0.000 0.989 52 T CA -0.044 62.046 62.100 -0.017 0.000 0.995 52 T CB 1.667 70.527 68.868 -0.013 0.000 1.077 52 T HN 0.857 nan 8.240 nan 0.000 0.531 53 Q N 0.452 120.240 119.800 -0.019 0.000 2.124 53 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 53 Q C 2.342 178.328 176.000 -0.025 0.000 0.977 53 Q CA 2.066 57.856 55.803 -0.023 0.000 0.850 53 Q CB -0.999 27.732 28.738 -0.011 0.000 0.901 53 Q HN 0.899 nan 8.270 nan 0.000 0.429 54 A N 0.220 123.030 122.820 -0.017 0.000 1.903 54 A HA -0.225 4.095 4.320 0.000 0.000 0.219 54 A C 2.295 179.865 177.584 -0.023 0.000 1.191 54 A CA 2.407 54.434 52.037 -0.016 0.000 0.638 54 A CB -1.071 17.922 19.000 -0.012 0.000 0.823 54 A HN 0.537 nan 8.150 nan 0.000 0.451 55 T N 0.162 114.701 114.554 -0.026 0.000 2.812 55 T HA 0.017 4.367 4.350 0.000 0.000 0.264 55 T C 1.811 176.485 174.700 -0.043 0.000 1.042 55 T CA 1.259 63.341 62.100 -0.030 0.000 1.140 55 T CB -0.331 68.521 68.868 -0.027 0.000 0.870 55 T HN 0.369 nan 8.240 nan 0.000 0.445 56 L N 1.052 122.242 121.223 -0.055 0.000 2.046 56 L HA -0.111 4.229 4.340 0.000 0.000 0.208 56 L C 2.886 179.699 176.870 -0.096 0.000 1.077 56 L CA 1.090 55.879 54.840 -0.086 0.000 0.747 56 L CB -0.714 41.283 42.059 -0.103 0.000 0.896 56 L HN 0.294 nan 8.230 nan 0.000 0.432 57 S N 0.154 115.813 115.700 -0.068 0.000 2.365 57 S HA -0.232 4.239 4.470 0.000 0.000 0.225 57 S C 2.149 176.725 174.600 -0.039 0.000 1.039 57 S CA 1.538 59.709 58.200 -0.049 0.000 1.033 57 S CB -0.087 63.101 63.200 -0.020 0.000 0.887 57 S HN 0.353 nan 8.310 nan 0.000 0.447 58 R N 0.619 121.099 120.500 -0.034 0.000 2.075 58 R HA -0.027 4.313 4.340 0.000 0.000 0.232 58 R C 2.133 178.413 176.300 -0.033 0.000 1.126 58 R CA 1.607 57.691 56.100 -0.027 0.000 0.963 58 R CB -0.441 29.845 30.300 -0.023 0.000 0.858 58 R HN 0.457 nan 8.270 nan 0.000 0.435 59 D N 0.911 121.284 120.400 -0.045 0.000 2.097 59 D HA -0.143 4.497 4.640 0.000 0.000 0.195 59 D C 2.029 178.297 176.300 -0.053 0.000 0.989 59 D CA 1.181 55.152 54.000 -0.048 0.000 0.827 59 D CB -0.151 40.614 40.800 -0.058 0.000 0.966 59 D HN 0.170 nan 8.370 nan 0.000 0.456 60 L N 0.925 122.100 121.223 -0.080 0.000 2.083 60 L HA -0.132 4.208 4.340 0.000 0.000 0.209 60 L C 2.515 179.373 176.870 -0.020 0.000 1.083 60 L CA 0.908 55.700 54.840 -0.081 0.000 0.752 60 L CB -0.341 41.610 42.059 -0.180 0.000 0.899 60 L HN -0.004 nan 8.230 nan 0.000 0.433 61 E N 0.795 120.986 120.200 -0.015 0.000 2.077 61 E HA -0.238 4.112 4.350 0.000 0.000 0.193 61 E C 1.910 178.507 176.600 -0.004 0.000 0.989 61 E CA 1.564 57.965 56.400 0.001 0.000 0.800 61 E CB 0.103 29.802 29.700 -0.001 0.000 0.746 61 E HN 0.574 nan 8.360 nan 0.000 0.452 62 E N 0.104 120.297 120.200 -0.013 0.000 2.047 62 E HA -0.170 4.180 4.350 0.000 0.000 0.191 62 E C 2.161 178.755 176.600 -0.010 0.000 0.987 62 E CA 0.633 57.025 56.400 -0.013 0.000 0.799 62 E CB -0.086 29.604 29.700 -0.017 0.000 0.752 62 E HN 0.119 nan 8.360 nan 0.000 0.449 63 L N -0.143 121.073 121.223 -0.012 0.000 2.187 63 L HA -0.062 4.278 4.340 0.000 0.000 0.213 63 L C 1.623 178.496 176.870 0.006 0.000 1.100 63 L CA 1.951 56.786 54.840 -0.007 0.000 0.765 63 L CB -0.975 41.075 42.059 -0.014 0.000 0.904 63 L HN 0.398 nan 8.230 nan 0.000 0.437 64 G N -1.699 107.109 108.800 0.013 0.000 2.160 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 64 G C 0.526 175.453 174.900 0.045 0.000 1.022 64 G CA 0.234 45.348 45.100 0.024 0.000 0.741 64 G HN 0.740 nan 8.290 nan 0.000 0.508 65 A N -0.636 122.221 122.820 0.062 0.000 2.462 65 A HA 0.709 5.029 4.320 0.000 0.000 0.243 65 A C 0.724 178.414 177.584 0.177 0.000 1.076 65 A CA 0.562 52.672 52.037 0.123 0.000 0.773 65 A CB 0.734 19.807 19.000 0.121 0.000 1.010 65 A HN 1.932 nan 8.150 nan 0.000 0.493 66 V N 0.108 120.116 119.914 0.157 0.000 2.638 66 V HA 0.546 4.666 4.120 0.000 0.000 0.306 66 V C -0.295 175.778 176.094 -0.035 0.000 1.052 66 V CA -1.120 61.223 62.300 0.072 0.000 0.885 66 V CB 1.496 33.336 31.823 0.028 0.000 0.999 66 V HN 0.828 nan 8.190 nan 0.000 0.424 67 K N 4.300 124.573 120.400 -0.211 0.000 2.315 67 K HA 0.436 4.756 4.320 0.000 0.000 0.291 67 K C -0.718 175.767 176.600 -0.193 0.000 1.074 67 K CA -0.238 55.804 56.287 -0.408 0.000 0.936 67 K CB 0.295 32.463 32.500 -0.554 0.000 1.049 67 K HN 0.668 nan 8.250 nan 0.000 0.471 68 L N 4.782 125.923 121.223 -0.137 0.000 2.360 68 L HA 0.569 4.909 4.340 0.000 0.000 0.271 68 L C 0.116 176.946 176.870 -0.067 0.000 1.057 68 L CA -0.554 54.242 54.840 -0.074 0.000 0.803 68 L CB 1.517 43.552 42.059 -0.040 0.000 1.207 68 L HN 0.780 nan 8.230 nan 0.000 0.445 69 R N 0.556 121.028 120.500 -0.047 0.000 2.690 69 R HA 0.619 4.959 4.340 0.000 0.000 0.269 69 R C -0.794 175.491 176.300 -0.025 0.000 1.037 69 R CA -0.807 55.270 56.100 -0.037 0.000 0.877 69 R CB 1.049 31.323 30.300 -0.043 0.000 1.255 69 R HN 0.582 nan 8.270 nan 0.000 0.467 70 G N 0.238 109.026 108.800 -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 -0.511 174.381 174.900 -0.013 0.000 1.347 70 G CA -0.659 44.433 45.100 -0.014 0.000 1.039 70 G HN 0.765 nan 8.290 nan 0.000 0.523 71 A N -0.733 122.081 122.820 -0.010 0.000 2.511 71 A HA 0.421 4.741 4.320 0.000 0.000 0.242 71 A C 0.437 178.016 177.584 -0.009 0.000 1.069 71 A CA 0.715 52.746 52.037 -0.009 0.000 0.763 71 A CB -0.423 18.574 19.000 -0.006 0.000 1.001 71 A HN 0.896 nan 8.150 nan 0.000 0.498 72 D N 0.736 121.131 120.400 -0.009 0.000 2.751 72 D HA -0.179 4.461 4.640 0.000 0.000 0.233 72 D C 0.800 177.093 176.300 -0.011 0.000 1.149 72 D CA 1.650 55.644 54.000 -0.009 0.000 0.682 72 D CB -1.330 39.466 40.800 -0.007 0.000 1.068 72 D HN 0.847 nan 8.370 nan 0.000 0.429 73 G N -0.780 108.011 108.800 -0.014 0.000 3.371 73 G HA2 0.466 4.426 3.960 0.000 0.000 0.248 73 G HA3 0.466 4.426 3.960 0.000 0.000 0.248 73 G C 1.195 176.083 174.900 -0.020 0.000 1.161 73 G CA 0.477 45.567 45.100 -0.017 0.000 0.796 73 G HN 0.755 nan 8.290 nan 0.000 0.539 74 G N 0.106 108.895 108.800 -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 0.260 175.142 174.900 -0.029 0.000 1.271 74 G CA 0.092 45.179 45.100 -0.020 0.000 0.941 74 G HN 0.562 nan 8.290 nan 0.000 0.564 75 T N 1.471 116.006 114.554 -0.031 0.000 2.901 75 T HA 0.521 4.871 4.350 0.000 0.000 0.301 75 T C 1.196 175.861 174.700 -0.059 0.000 1.012 75 T CA 0.832 62.905 62.100 -0.045 0.000 1.135 75 T CB 0.647 69.493 68.868 -0.036 0.000 0.936 75 T HN 1.314 nan 8.240 nan 0.000 0.539 76 G N 2.145 110.888 108.800 -0.094 0.000 2.588 76 G HA2 0.594 4.554 3.960 0.000 0.000 0.281 76 G HA3 0.594 4.554 3.960 0.000 0.000 0.281 76 G C -0.275 174.545 174.900 -0.134 0.000 1.236 76 G CA -0.749 44.283 45.100 -0.114 0.000 0.969 76 G HN 0.888 nan 8.290 nan 0.000 0.504 77 I N -2.944 117.558 120.570 -0.114 0.000 2.603 77 I HA 0.553 4.723 4.170 0.000 0.000 0.300 77 I C -1.025 175.031 176.117 -0.100 0.000 1.017 77 I CA -1.403 59.851 61.300 -0.076 0.000 1.098 77 I CB 1.813 39.813 38.000 -0.000 0.000 1.279 77 I HN 0.407 nan 8.210 nan 0.000 0.437 78 Y N 3.976 124.276 120.300 -0.001 0.000 2.497 78 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 78 Y C 0.460 176.360 175.900 -0.001 0.000 1.199 78 Y CA 0.234 58.333 58.100 -0.001 0.000 1.425 78 Y CB 1.203 39.662 38.460 -0.001 0.000 1.291 78 Y HN 0.547 nan 8.280 nan 0.000 0.562 79 V N 4.674 124.684 119.914 0.159 0.000 2.817 79 V HA 0.623 4.743 4.120 0.000 0.000 0.303 79 V C -1.620 174.523 176.094 0.081 0.000 1.151 79 V CA -0.894 61.461 62.300 0.091 0.000 0.929 79 V CB 1.732 33.582 31.823 0.045 0.000 1.030 79 V HN 0.629 nan 8.190 nan 0.000 0.427 80 V N 5.331 125.279 119.914 0.058 0.000 2.370 80 V HA 0.797 4.917 4.120 0.000 0.000 0.279 80 V C -2.271 173.840 176.094 0.027 0.000 1.029 80 V CA -1.608 60.717 62.300 0.042 0.000 0.870 80 V CB 0.837 32.678 31.823 0.029 0.000 0.984 80 V HN 0.920 nan 8.190 nan 0.000 0.451 81 P HA 0.274 nan 4.420 nan 0.000 0.268 81 P C -0.455 176.852 177.300 0.012 0.000 1.205 81 P CA 0.051 63.160 63.100 0.016 0.000 0.771 81 P CB 0.375 32.083 31.700 0.014 0.000 0.858 82 E N 1.457 121.663 120.200 0.010 0.000 2.364 82 E HA 0.052 4.402 4.350 0.000 0.000 0.270 82 E C -0.314 176.290 176.600 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 0.363 nan 8.360 nan 0.000 0.446 83 D N -0.315 120.089 120.400 0.006 0.000 3.028 83 D HA -0.178 4.462 4.640 0.000 0.000 0.211 83 D C 0.708 177.012 176.300 0.005 0.000 1.136 83 D CA 1.645 55.648 54.000 0.005 0.000 0.987 83 D CB -1.081 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 -0.563 108.241 108.800 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 0.275 175.179 174.900 0.007 0.000 1.216 84 G CA 0.101 45.205 45.100 0.006 0.000 0.854 84 G HN 0.157 nan 8.290 nan 0.000 0.572 85 S N 0.838 116.542 115.700 0.006 0.000 2.617 85 S HA 0.406 4.876 4.470 0.000 0.000 0.269 85 S C -2.164 172.439 174.600 0.006 0.000 1.292 85 S CA -0.605 57.598 58.200 0.006 0.000 1.010 85 S CB 1.264 64.467 63.200 0.006 0.000 0.944 85 S HN 0.437 nan 8.310 nan 0.000 0.536 86 P HA 0.185 nan 4.420 nan 0.000 0.275 86 P C -0.793 176.509 177.300 0.003 0.000 1.276 86 P CA -0.357 62.746 63.100 0.005 0.000 0.782 86 P CB 0.135 31.838 31.700 0.005 0.000 0.851 87 V N 6.083 125.999 119.914 0.002 0.000 2.717 87 V HA -0.227 3.893 4.120 0.000 0.000 0.302 87 V C 1.615 177.710 176.094 0.002 0.000 1.097 87 V CA 1.020 63.321 62.300 0.002 0.000 1.262 87 V CB -1.077 30.746 31.823 0.000 0.000 0.846 87 V HN 0.746 nan 8.190 nan 0.000 0.485 88 R N 2.181 122.683 120.500 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 1.550 57.652 56.100 0.004 0.000 1.982 88 R CB -1.605 28.697 30.300 0.003 0.000 0.179 88 R HN 0.921 nan 8.270 nan 0.000 0.729 89 G N 2.364 111.166 108.800 0.004 0.000 2.396 89 G HA2 0.448 4.408 3.960 0.000 0.000 0.292 89 G HA3 0.448 4.408 3.960 0.000 0.000 0.292 89 G C 0.378 175.281 174.900 0.005 0.000 1.106 89 G CA 0.075 45.178 45.100 0.005 0.000 1.055 89 G HN 0.346 nan 8.290 nan 0.000 0.424 90 V N 1.255 121.173 119.914 0.007 0.000 2.924 90 V HA 0.544 4.664 4.120 0.000 0.000 0.305 90 V C 1.002 177.100 176.094 0.006 0.000 1.073 90 V CA 0.196 62.500 62.300 0.007 0.000 1.098 90 V CB 1.692 33.520 31.823 0.008 0.000 1.000 90 V HN 0.544 nan 8.190 nan 0.000 0.484 91 S N 1.383 117.087 115.700 0.006 0.000 2.701 91 S HA 0.449 4.919 4.470 0.000 0.000 0.242 91 S C 1.388 175.991 174.600 0.005 0.000 1.025 91 S CA 0.917 59.120 58.200 0.006 0.000 1.016 91 S CB -0.350 62.854 63.200 0.007 0.000 0.977 91 S HN 2.235 nan 8.310 nan 0.000 0.546 92 G N 1.035 109.838 108.800 0.005 0.000 2.990 92 G HA2 -0.353 3.607 3.960 0.000 0.000 0.225 92 G HA3 -0.353 3.607 3.960 0.000 0.000 0.225 92 G C 1.265 176.167 174.900 0.005 0.000 1.304 92 G CA 0.201 45.304 45.100 0.006 0.000 0.816 92 G HN 0.904 nan 8.290 nan 0.000 0.528 93 G N -0.318 108.484 108.800 0.004 0.000 2.402 93 G HA2 0.077 4.037 3.960 0.000 0.000 0.216 93 G HA3 0.077 4.037 3.960 0.000 0.000 0.216 93 G C 1.735 176.637 174.900 0.002 0.000 1.162 93 G CA 2.500 47.601 45.100 0.003 0.000 0.777 93 G HN 0.780 nan 8.290 nan 0.000 0.539 94 T N 0.925 115.482 114.554 0.004 0.000 2.777 94 T HA -0.064 4.286 4.350 0.000 0.000 0.266 94 T C 2.000 176.704 174.700 0.005 0.000 1.040 94 T CA 1.442 63.545 62.100 0.005 0.000 1.141 94 T CB -0.245 68.623 68.868 0.000 0.000 0.868 94 T HN 0.134 nan 8.240 nan 0.000 0.444 95 D N 0.653 121.055 120.400 0.004 0.000 2.117 95 D HA -0.039 4.601 4.640 0.000 0.000 0.198 95 D C 2.230 178.531 176.300 0.003 0.000 0.982 95 D CA 0.807 54.809 54.000 0.004 0.000 0.828 95 D CB -0.261 40.542 40.800 0.005 0.000 0.967 95 D HN 0.288 nan 8.370 nan 0.000 0.464 96 R N 0.186 120.685 120.500 -0.001 0.000 2.073 96 R HA -0.100 4.241 4.340 0.000 0.000 0.234 96 R C 2.299 178.583 176.300 -0.026 0.000 1.134 96 R CA 1.170 57.264 56.100 -0.011 0.000 0.952 96 R CB -0.295 29.997 30.300 -0.013 0.000 0.850 96 R HN 0.153 nan 8.270 nan 0.000 0.433 97 M N 0.141 119.730 119.600 -0.018 0.000 2.080 97 M HA -0.182 4.298 4.480 0.000 0.000 0.260 97 M C 2.136 178.441 176.300 0.009 0.000 1.068 97 M CA 2.220 57.514 55.300 -0.011 0.000 1.109 97 M CB -0.212 32.403 32.600 0.026 0.000 1.342 97 M HN 0.344 nan 8.290 nan 0.000 0.405 98 A N 0.463 123.294 122.820 0.019 0.000 1.902 98 A HA -0.236 4.084 4.320 0.000 0.000 0.217 98 A C 2.182 179.776 177.584 0.016 0.000 1.181 98 A CA 2.011 54.064 52.037 0.026 0.000 0.623 98 A CB -0.850 18.161 19.000 0.018 0.000 0.818 98 A HN 0.668 nan 8.150 nan 0.000 0.443 99 R N -0.374 120.130 120.500 0.007 0.000 2.081 99 R HA -0.058 4.282 4.340 0.000 0.000 0.235 99 R C 1.904 178.205 176.300 0.001 0.000 1.131 99 R CA 1.609 57.713 56.100 0.007 0.000 0.960 99 R CB -0.356 29.949 30.300 0.008 0.000 0.856 99 R HN 0.521 nan 8.270 nan 0.000 0.436 100 L N 0.546 121.755 121.223 -0.023 0.000 2.156 100 L HA -0.114 4.226 4.340 0.000 0.000 0.208 100 L C 2.361 179.213 176.870 -0.030 0.000 1.095 100 L CA 0.695 55.507 54.840 -0.046 0.000 0.770 100 L CB -0.273 41.696 42.059 -0.151 0.000 0.914 100 L HN 0.262 nan 8.230 nan 0.000 0.439 101 L N -0.365 120.850 121.223 -0.014 0.000 2.012 101 L HA -0.160 4.180 4.340 0.000 0.000 0.210 101 L C 2.682 179.560 176.870 0.014 0.000 1.073 101 L CA 1.540 56.383 54.840 0.005 0.000 0.748 101 L CB -1.197 40.897 42.059 0.059 0.000 0.891 101 L HN 0.305 nan 8.230 nan 0.000 0.431 102 G N -0.680 108.131 108.800 0.019 0.000 2.418 102 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 102 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 102 G C 1.509 176.419 174.900 0.017 0.000 1.158 102 G CA 0.897 46.009 45.100 0.019 0.000 0.771 102 G HN 0.471 nan 8.290 nan 0.000 0.545 103 E N -0.352 119.859 120.200 0.018 0.000 2.076 103 E HA 0.062 4.412 4.350 0.000 0.000 0.190 103 E C 2.215 178.829 176.600 0.024 0.000 0.979 103 E CA 0.479 56.894 56.400 0.025 0.000 0.807 103 E CB -0.084 29.638 29.700 0.037 0.000 0.761 103 E HN 0.452 nan 8.360 nan 0.000 0.454 104 L N 0.581 121.813 121.223 0.015 0.000 2.672 104 L HA 0.265 4.605 4.340 0.000 0.000 0.236 104 L C 0.756 177.622 176.870 -0.007 0.000 1.092 104 L CA -0.306 54.542 54.840 0.014 0.000 0.887 104 L CB 0.641 42.714 42.059 0.023 0.000 1.168 104 L HN 0.145 nan 8.230 nan 0.000 0.502 105 L N 1.062 122.277 121.223 -0.014 0.000 2.369 105 L HA 0.100 4.441 4.340 0.000 0.000 0.279 105 L C 0.944 177.806 176.870 -0.012 0.000 1.108 105 L CA -0.056 54.768 54.840 -0.027 0.000 0.852 105 L CB 1.661 43.707 42.059 -0.022 0.000 1.169 105 L HN -0.051 nan 8.230 nan 0.000 0.452 106 V N 2.866 122.770 119.914 -0.017 0.000 2.685 106 V HA 0.040 4.160 4.120 0.000 0.000 0.244 106 V C 0.734 176.825 176.094 -0.006 0.000 1.054 106 V CA 1.085 63.380 62.300 -0.008 0.000 1.076 106 V CB 0.522 32.340 31.823 -0.009 0.000 0.725 106 V HN 0.907 nan 8.190 nan 0.000 0.467 107 S N -0.793 114.899 115.700 -0.012 0.000 2.567 107 S HA 0.590 5.060 4.470 0.000 0.000 0.270 107 S C -0.637 173.958 174.600 -0.010 0.000 1.152 107 S CA -0.102 58.095 58.200 -0.005 0.000 0.835 107 S CB 2.133 65.331 63.200 -0.004 0.000 1.115 107 S HN 0.392 nan 8.310 nan 0.000 0.459 108 T N -0.966 113.592 114.554 0.008 0.000 2.916 108 T HA 0.875 5.225 4.350 0.000 0.000 0.292 108 T C -1.317 173.395 174.700 0.020 0.000 1.055 108 T CA -0.382 61.729 62.100 0.017 0.000 1.009 108 T CB 1.959 70.866 68.868 0.065 0.000 1.118 108 T HN 0.794 nan 8.240 nan 0.000 0.497 109 D N -0.693 119.721 120.400 0.023 0.000 2.738 109 D HA 0.389 5.029 4.640 0.000 0.000 0.308 109 D C -1.996 174.319 176.300 0.026 0.000 1.311 109 D CA -0.122 53.890 54.000 0.020 0.000 0.799 109 D CB 2.361 43.166 40.800 0.008 0.000 1.332 109 D HN 0.931 nan 8.370 nan 0.000 0.441 110 D N -1.044 119.369 120.400 0.021 0.000 2.622 110 D HA 0.497 5.137 4.640 0.000 0.000 0.255 110 D C -1.512 174.797 176.300 0.015 0.000 1.246 110 D CA -0.406 53.608 54.000 0.024 0.000 0.795 110 D CB 1.645 42.464 40.800 0.031 0.000 1.369 110 D HN 0.186 nan 8.370 nan 0.000 0.425 111 S N -0.166 115.543 115.700 0.015 0.000 2.590 111 S HA 0.549 5.019 4.470 0.000 0.000 0.286 111 S C 0.403 175.010 174.600 0.011 0.000 1.147 111 S CA 0.838 59.044 58.200 0.011 0.000 0.963 111 S CB 0.624 63.828 63.200 0.007 0.000 1.124 111 S HN 1.442 nan 8.310 nan 0.000 0.458 112 G N 5.206 114.012 108.800 0.010 0.000 2.622 112 G HA2 -0.367 3.593 3.960 0.000 0.000 0.307 112 G HA3 -0.367 3.593 3.960 0.000 0.000 0.307 112 G C 0.440 175.347 174.900 0.012 0.000 1.226 112 G CA 0.756 45.861 45.100 0.009 0.000 0.997 112 G HN 1.478 nan 8.290 nan 0.000 0.551 113 N N 1.207 119.914 118.700 0.012 0.000 2.370 113 N HA 0.229 4.969 4.740 0.000 0.000 0.198 113 N C 0.422 175.945 175.510 0.023 0.000 1.156 113 N CA 0.371 53.430 53.050 0.016 0.000 0.839 113 N CB -0.082 38.412 38.487 0.013 0.000 0.989 113 N HN 0.618 nan 8.380 nan 0.000 0.468 114 L N 0.427 121.664 121.223 0.023 0.000 2.341 114 L HA 0.687 5.027 4.340 0.000 0.000 0.278 114 L C -0.238 176.656 176.870 0.039 0.000 1.005 114 L CA -1.170 53.687 54.840 0.027 0.000 0.818 114 L CB 1.877 43.944 42.059 0.014 0.000 1.259 114 L HN -0.005 nan 8.230 nan 0.000 0.418 115 A N 3.487 126.343 122.820 0.060 0.000 2.301 115 A HA 0.726 5.046 4.320 0.000 0.000 0.312 115 A C -0.566 177.028 177.584 0.015 0.000 1.182 115 A CA -0.452 51.630 52.037 0.074 0.000 0.826 115 A CB 1.184 20.297 19.000 0.188 0.000 1.134 115 A HN 0.416 nan 8.150 nan 0.000 0.501 116 V N 4.183 124.096 119.914 -0.002 0.000 2.357 116 V HA 0.374 4.494 4.120 0.000 0.000 0.284 116 V C -0.298 175.759 176.094 -0.061 0.000 1.018 116 V CA -0.195 62.084 62.300 -0.036 0.000 0.841 116 V CB 0.930 32.740 31.823 -0.021 0.000 0.991 116 V HN 0.743 nan 8.190 nan 0.000 0.437 117 L N 5.736 126.892 121.223 -0.112 0.000 2.329 117 L HA 0.713 5.053 4.340 0.000 0.000 0.279 117 L C -0.131 176.678 176.870 -0.102 0.000 1.014 117 L CA -0.825 53.932 54.840 -0.139 0.000 0.814 117 L CB 1.847 43.743 42.059 -0.271 0.000 1.257 117 L HN 0.465 nan 8.230 nan 0.000 0.424 118 R N 1.366 121.823 120.500 -0.072 0.000 2.589 118 R HA 0.676 5.016 4.340 0.000 0.000 0.293 118 R C -0.193 176.080 176.300 -0.046 0.000 0.963 118 R CA -0.510 55.560 56.100 -0.051 0.000 0.905 118 R CB 2.135 32.417 30.300 -0.031 0.000 1.144 118 R HN 0.800 nan 8.270 nan 0.000 0.459 119 T N -1.234 113.299 114.554 -0.035 0.000 2.864 119 T HA 0.660 5.010 4.350 0.000 0.000 0.289 119 T C -2.641 172.056 174.700 -0.005 0.000 1.082 119 T CA -2.249 59.839 62.100 -0.020 0.000 1.009 119 T CB 2.037 70.895 68.868 -0.017 0.000 1.234 119 T HN 0.152 nan 8.240 nan 0.000 0.526 120 P HA 0.329 nan 4.420 nan 0.000 0.271 120 P C -2.634 174.673 177.300 0.012 0.000 1.233 120 P CA -1.162 61.944 63.100 0.009 0.000 0.789 120 P CB -0.844 30.865 31.700 0.015 0.000 0.951 121 P HA 0.006 nan 4.420 nan 0.000 0.262 121 P C 1.031 178.343 177.300 0.019 0.000 1.182 121 P CA 1.535 64.642 63.100 0.012 0.000 0.761 121 P CB -0.120 31.585 31.700 0.008 0.000 0.795 122 G N 2.815 111.632 108.800 0.027 0.000 2.234 122 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 122 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 122 G C 0.993 175.929 174.900 0.060 0.000 0.987 122 G CA 0.350 45.473 45.100 0.038 0.000 0.625 122 G HN 0.715 nan 8.290 nan 0.000 0.532 123 A N 0.124 122.980 122.820 0.061 0.000 2.238 123 A HA 0.736 5.057 4.320 0.000 0.000 0.210 123 A C 2.529 180.171 177.584 0.097 0.000 1.179 123 A CA 1.547 53.643 52.037 0.098 0.000 0.827 123 A CB -0.397 18.652 19.000 0.083 0.000 0.856 123 A HN 1.679 nan 8.150 nan 0.000 0.488 124 A N -0.721 122.130 122.820 0.050 0.000 1.902 124 A HA -0.203 4.117 4.320 0.000 0.000 0.217 124 A C 2.056 179.625 177.584 -0.024 0.000 1.181 124 A CA 1.601 53.627 52.037 -0.018 0.000 0.623 124 A CB -0.855 18.108 19.000 -0.061 0.000 0.818 124 A HN 0.624 nan 8.150 nan 0.000 0.443 125 H N -2.699 116.399 119.070 0.046 0.000 2.389 125 H HA -0.122 4.435 4.556 0.001 0.000 0.299 125 H C 1.922 177.309 175.328 0.098 0.000 1.081 125 H CA 1.877 57.957 56.048 0.053 0.000 1.345 125 H CB -0.238 29.555 29.762 0.050 0.000 1.393 125 H HN 0.751 nan 8.280 nan 0.000 0.520 126 Y N 0.416 120.771 120.300 0.092 0.000 2.200 126 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 126 Y C 2.540 178.450 175.900 0.016 0.000 1.137 126 Y CA 0.762 58.892 58.100 0.049 0.000 1.163 126 Y CB -0.046 38.433 38.460 0.033 0.000 0.988 126 Y HN 0.080 nan 8.280 nan 0.000 0.518 127 L N 0.749 121.933 121.223 -0.065 0.000 2.027 127 L HA -0.077 4.263 4.340 0.000 0.000 0.206 127 L C 2.468 179.245 176.870 -0.155 0.000 1.074 127 L CA 2.081 56.817 54.840 -0.173 0.000 0.745 127 L CB -1.317 40.672 42.059 -0.118 0.000 0.898 127 L HN 0.251 nan 8.230 nan 0.000 0.433 128 A N -1.410 121.338 122.820 -0.120 0.000 1.908 128 A HA -0.264 4.056 4.320 0.000 0.000 0.218 128 A C 2.544 180.089 177.584 -0.065 0.000 1.181 128 A CA 2.087 54.053 52.037 -0.119 0.000 0.627 128 A CB -1.242 17.660 19.000 -0.163 0.000 0.818 128 A HN 0.562 nan 8.150 nan 0.000 0.445 129 S N -0.388 115.296 115.700 -0.027 0.000 2.370 129 S HA -0.086 4.384 4.470 0.000 0.000 0.226 129 S C 2.176 176.750 174.600 -0.045 0.000 1.033 129 S CA 1.708 59.911 58.200 0.004 0.000 1.011 129 S CB -0.516 62.723 63.200 0.064 0.000 0.852 129 S HN 0.877 nan 8.310 nan 0.000 0.457 130 A N 1.228 123.973 122.820 -0.125 0.000 1.902 130 A HA 0.005 4.325 4.320 0.000 0.000 0.217 130 A C 2.132 179.685 177.584 -0.052 0.000 1.181 130 A CA 1.547 53.508 52.037 -0.127 0.000 0.623 130 A CB -0.751 18.114 19.000 -0.225 0.000 0.818 130 A HN 0.643 nan 8.150 nan 0.000 0.443 131 I N -0.216 120.331 120.570 -0.039 0.000 2.252 131 I HA -0.221 3.949 4.170 0.000 0.000 0.245 131 I C 1.857 177.996 176.117 0.037 0.000 1.102 131 I CA 1.381 62.699 61.300 0.031 0.000 1.385 131 I CB -0.485 37.528 38.000 0.022 0.000 1.064 131 I HN 0.224 nan 8.210 nan 0.000 0.414 132 D N 0.980 121.388 120.400 0.014 0.000 2.123 132 D HA -0.168 4.472 4.640 0.000 0.000 0.196 132 D C 2.313 178.625 176.300 0.019 0.000 0.992 132 D CA 1.293 55.305 54.000 0.020 0.000 0.833 132 D CB -0.247 40.564 40.800 0.018 0.000 0.954 132 D HN 0.308 nan 8.370 nan 0.000 0.455 133 R N 0.411 120.917 120.500 0.010 0.000 2.189 133 R HA 0.108 4.448 4.340 0.000 0.000 0.218 133 R C 2.096 178.403 176.300 0.011 0.000 1.074 133 R CA 0.845 56.950 56.100 0.009 0.000 0.991 133 R CB -0.082 30.220 30.300 0.002 0.000 0.883 133 R HN 0.070 nan 8.270 nan 0.000 0.457 134 A N 1.381 124.210 122.820 0.015 0.000 2.119 134 A HA 0.173 4.493 4.320 0.000 0.000 0.217 134 A C 1.294 178.889 177.584 0.017 0.000 1.153 134 A CA 0.683 52.730 52.037 0.017 0.000 0.692 134 A CB -0.167 18.851 19.000 0.029 0.000 0.799 134 A HN 0.314 nan 8.150 nan 0.000 0.458 135 A N -0.952 121.881 122.820 0.021 0.000 2.415 135 A HA -0.145 4.175 4.320 0.000 0.000 0.292 135 A C 0.206 177.798 177.584 0.013 0.000 1.452 135 A CA 0.803 52.851 52.037 0.019 0.000 0.750 135 A CB -2.391 16.617 19.000 0.014 0.000 1.099 135 A HN 0.592 nan 8.150 nan 0.000 0.391 136 L N -0.301 120.932 121.223 0.016 0.000 2.499 136 L HA 0.112 4.452 4.340 0.000 0.000 0.273 136 L C -0.645 176.221 176.870 -0.005 0.000 1.195 136 L CA -1.383 53.454 54.840 -0.004 0.000 0.882 136 L CB 0.172 42.219 42.059 -0.020 0.000 1.133 136 L HN 0.214 nan 8.230 nan 0.000 0.483 137 P HA -0.203 nan 4.420 nan 0.000 0.217 137 P C 0.884 178.176 177.300 -0.013 0.000 1.148 137 P CA 1.121 64.214 63.100 -0.011 0.000 0.828 137 P CB 0.086 31.777 31.700 -0.016 0.000 0.783 138 Q N -1.098 118.686 119.800 -0.025 0.000 2.280 138 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 138 Q C -0.085 175.912 176.000 -0.004 0.000 0.890 138 Q CA 0.244 56.033 55.803 -0.024 0.000 0.947 138 Q CB -0.207 28.503 28.738 -0.048 0.000 1.081 138 Q HN 0.091 nan 8.270 nan 0.000 0.502 139 V N 1.600 121.521 119.914 0.012 0.000 2.384 139 V HA 0.139 4.259 4.120 0.000 0.000 0.287 139 V C 1.204 177.317 176.094 0.033 0.000 1.020 139 V CA -0.426 61.899 62.300 0.042 0.000 0.850 139 V CB 1.734 33.604 31.823 0.078 0.000 0.987 139 V HN -0.023 nan 8.190 nan 0.000 0.436 140 V N 3.866 123.798 119.914 0.031 0.000 2.407 140 V HA 0.323 4.443 4.120 0.000 0.000 0.245 140 V C 1.147 177.255 176.094 0.023 0.000 1.041 140 V CA 1.812 64.125 62.300 0.022 0.000 1.040 140 V CB -0.289 31.545 31.823 0.018 0.000 0.671 140 V HN 1.005 nan 8.190 nan 0.000 0.455 141 G N -0.901 107.916 108.800 0.027 0.000 2.441 141 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 141 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 141 G C -0.950 173.960 174.900 0.017 0.000 1.393 141 G CA 0.200 45.314 45.100 0.022 0.000 0.796 141 G HN 0.268 nan 8.290 nan 0.000 0.494 142 T N -1.897 112.658 114.554 0.001 0.000 2.906 142 T HA 0.780 5.130 4.350 0.000 0.000 0.295 142 T C -0.878 173.796 174.700 -0.044 0.000 1.061 142 T CA -0.799 61.285 62.100 -0.027 0.000 1.000 142 T CB 1.951 70.789 68.868 -0.050 0.000 1.103 142 T HN 0.637 nan 8.240 nan 0.000 0.486 143 I N 1.529 122.057 120.570 -0.071 0.000 2.533 143 I HA 0.609 4.779 4.170 0.000 0.000 0.290 143 I C 0.003 176.016 176.117 -0.174 0.000 1.056 143 I CA -0.994 60.251 61.300 -0.093 0.000 1.057 143 I CB 1.588 39.559 38.000 -0.049 0.000 1.240 143 I HN 1.052 nan 8.210 nan 0.000 0.423 144 A N 4.365 126.983 122.820 -0.336 0.000 2.317 144 A HA 0.812 5.133 4.320 0.000 0.000 0.327 144 A C 0.395 177.807 177.584 -0.287 0.000 1.178 144 A CA -0.164 51.600 52.037 -0.454 0.000 0.817 144 A CB 1.280 19.713 19.000 -0.946 0.000 1.189 144 A HN 0.879 nan 8.150 nan 0.000 0.489 145 G N 0.392 109.112 108.800 -0.133 0.000 3.137 145 G HA2 0.320 4.280 3.960 0.000 0.000 0.163 145 G HA3 0.320 4.280 3.960 0.000 0.000 0.163 145 G C 0.431 175.344 174.900 0.021 0.000 1.602 145 G CA 0.859 45.945 45.100 -0.024 0.000 1.067 145 G HN 0.654 nan 8.290 nan 0.000 0.568 146 D N -1.305 119.110 120.400 0.026 0.000 2.338 146 D HA 0.027 4.667 4.640 0.000 0.000 0.224 146 D C 1.181 177.493 176.300 0.019 0.000 0.967 146 D CA 1.241 55.267 54.000 0.043 0.000 0.896 146 D CB 0.299 41.119 40.800 0.034 0.000 1.028 146 D HN 0.301 nan 8.370 nan 0.000 0.493 147 D N -1.497 118.902 120.400 -0.001 0.000 2.540 147 D HA 0.156 4.796 4.640 0.000 0.000 0.229 147 D C -0.595 175.687 176.300 -0.030 0.000 1.250 147 D CA -0.120 53.874 54.000 -0.011 0.000 0.817 147 D CB 0.332 41.129 40.800 -0.005 0.000 1.060 147 D HN -0.094 nan 8.370 nan 0.000 0.508 148 T N 0.491 115.018 114.554 -0.044 0.000 2.893 148 T HA 0.609 4.959 4.350 0.000 0.000 0.293 148 T C -0.476 174.170 174.700 -0.091 0.000 1.027 148 T CA -0.548 61.516 62.100 -0.060 0.000 0.988 148 T CB 1.910 70.752 68.868 -0.044 0.000 1.043 148 T HN 0.016 nan 8.240 nan 0.000 0.461 149 I N 2.713 123.215 120.570 -0.112 0.000 2.498 149 I HA 0.397 4.567 4.170 0.000 0.000 0.290 149 I C -1.147 174.901 176.117 -0.115 0.000 1.032 149 I CA -1.033 60.183 61.300 -0.140 0.000 1.073 149 I CB 1.811 39.698 38.000 -0.188 0.000 1.251 149 I HN 0.262 nan 8.210 nan 0.000 0.426 150 L N 7.213 128.382 121.223 -0.090 0.000 2.265 150 L HA 0.432 4.772 4.340 0.000 0.000 0.288 150 L C -0.278 176.562 176.870 -0.051 0.000 1.058 150 L CA -0.263 54.542 54.840 -0.058 0.000 0.809 150 L CB 1.476 43.513 42.059 -0.037 0.000 1.179 150 L HN 0.265 nan 8.230 nan 0.000 0.429 151 V N 5.037 124.935 119.914 -0.027 0.000 2.384 151 V HA 0.410 4.531 4.120 0.000 0.000 0.287 151 V C -0.147 175.979 176.094 0.054 0.000 1.020 151 V CA -0.873 61.441 62.300 0.023 0.000 0.850 151 V CB 1.837 33.709 31.823 0.082 0.000 0.987 151 V HN 0.368 nan 8.190 nan 0.000 0.436 152 V N 4.616 124.556 119.914 0.044 0.000 2.406 152 V HA 0.583 4.703 4.120 0.000 0.000 0.272 152 V C 0.772 176.892 176.094 0.045 0.000 1.043 152 V CA -0.362 61.959 62.300 0.036 0.000 0.915 152 V CB 1.306 33.142 31.823 0.022 0.000 0.988 152 V HN 0.980 nan 8.190 nan 0.000 0.466 153 A N 5.301 128.146 122.820 0.041 0.000 2.363 153 A HA 0.564 4.884 4.320 0.000 0.000 0.270 153 A C 0.378 177.973 177.584 0.018 0.000 1.121 153 A CA -0.456 51.600 52.037 0.031 0.000 0.800 153 A CB 0.152 19.168 19.000 0.026 0.000 1.052 153 A HN 0.908 nan 8.150 nan 0.000 0.493 154 R N 2.321 122.828 120.500 0.012 0.000 2.347 154 R HA 0.208 4.548 4.340 0.000 0.000 0.304 154 R C -0.377 175.925 176.300 0.002 0.000 1.072 154 R CA -0.002 56.102 56.100 0.006 0.000 0.980 154 R CB 0.178 30.480 30.300 0.004 0.000 0.986 154 R HN 0.782 nan 8.270 nan 0.000 0.448 155 E N 5.203 125.405 120.200 0.003 0.000 2.442 155 E HA -0.031 4.319 4.350 0.000 0.000 0.262 155 E C -1.522 175.077 176.600 -0.002 0.000 1.004 155 E CA -1.013 55.387 56.400 0.001 0.000 0.928 155 E CB 0.628 30.329 29.700 0.002 0.000 0.937 155 E HN 0.568 nan 8.360 nan 0.000 0.446 156 P HA 0.029 nan 4.420 nan 0.000 0.261 156 P C -0.480 176.816 177.300 -0.006 0.000 1.268 156 P CA -0.082 63.016 63.100 -0.004 0.000 0.833 156 P CB 0.365 32.062 31.700 -0.005 0.000 1.231 157 T N 1.452 116.000 114.554 -0.008 0.000 2.934 157 T HA 0.197 4.547 4.350 0.000 0.000 0.306 157 T C 0.832 175.530 174.700 -0.004 0.000 1.042 157 T CA 0.505 62.598 62.100 -0.012 0.000 1.145 157 T CB 0.156 69.013 68.868 -0.019 0.000 0.982 157 T HN 0.283 nan 8.240 nan 0.000 0.544 158 T N 0.212 114.764 114.554 -0.004 0.000 2.912 158 T HA 0.525 4.875 4.350 0.000 0.000 0.280 158 T C 1.772 176.480 174.700 0.012 0.000 0.989 158 T CA -0.438 61.664 62.100 0.004 0.000 0.995 158 T CB 1.321 70.191 68.868 0.003 0.000 1.077 158 T HN 0.495 nan 8.240 nan 0.000 0.531 159 G N -0.113 108.700 108.800 0.021 0.000 2.432 159 G HA2 0.034 3.995 3.960 0.000 0.000 0.219 159 G HA3 0.034 3.995 3.960 0.000 0.000 0.219 159 G C 1.682 176.606 174.900 0.039 0.000 1.135 159 G CA 0.668 45.790 45.100 0.036 0.000 0.767 159 G HN 1.055 nan 8.290 nan 0.000 0.550 160 A N 0.370 123.204 122.820 0.024 0.000 1.898 160 A HA -0.044 4.276 4.320 0.000 0.000 0.216 160 A C 2.320 179.913 177.584 0.014 0.000 1.181 160 A CA 1.845 53.895 52.037 0.021 0.000 0.620 160 A CB -0.364 18.643 19.000 0.012 0.000 0.819 160 A HN 0.441 nan 8.150 nan 0.000 0.442 161 Q N -1.154 118.646 119.800 0.000 0.000 2.046 161 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 161 Q C 2.073 178.048 176.000 -0.041 0.000 0.975 161 Q CA 1.334 57.125 55.803 -0.020 0.000 0.836 161 Q CB -0.303 28.419 28.738 -0.027 0.000 0.896 161 Q HN 0.522 nan 8.270 nan 0.000 0.428 162 L N 0.748 121.954 121.223 -0.028 0.000 2.012 162 L HA -0.178 4.162 4.340 0.000 0.000 0.210 162 L C 2.221 179.094 176.870 0.006 0.000 1.073 162 L CA 2.164 56.966 54.840 -0.062 0.000 0.748 162 L CB -0.988 41.096 42.059 0.041 0.000 0.891 162 L HN 0.172 nan 8.230 nan 0.000 0.431 163 A N -0.856 122.037 122.820 0.122 0.000 1.908 163 A HA -0.152 4.168 4.320 0.000 0.000 0.218 163 A C 2.337 179.991 177.584 0.116 0.000 1.181 163 A CA 1.763 53.911 52.037 0.186 0.000 0.627 163 A CB -1.518 17.550 19.000 0.113 0.000 0.818 163 A HN 0.530 nan 8.150 nan 0.000 0.445 164 G N -1.150 107.672 108.800 0.036 0.000 2.408 164 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 164 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 164 G C 1.545 176.432 174.900 -0.022 0.000 1.150 164 G CA 1.162 46.268 45.100 0.011 0.000 0.776 164 G HN 0.400 nan 8.290 nan 0.000 0.542 165 M N -0.068 119.474 119.600 -0.096 0.000 2.117 165 M HA 0.038 4.518 4.480 0.000 0.000 0.262 165 M C 2.243 178.436 176.300 -0.179 0.000 1.065 165 M CA 1.319 56.507 55.300 -0.187 0.000 1.114 165 M CB -0.683 31.723 32.600 -0.324 0.000 1.361 165 M HN 0.207 nan 8.290 nan 0.000 0.408 166 F N 1.162 121.105 119.950 -0.012 0.000 2.146 166 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 166 F C 2.518 178.311 175.800 -0.012 0.000 1.096 166 F CA 1.223 59.215 58.000 -0.014 0.000 1.275 166 F CB -1.109 37.881 39.000 -0.016 0.000 1.008 166 F HN 0.182 nan 8.300 nan 0.000 0.480 167 E N 0.469 120.766 120.200 0.162 0.000 2.070 167 E HA -0.287 4.063 4.350 0.000 0.000 0.197 167 E C 1.951 178.585 176.600 0.056 0.000 1.004 167 E CA 1.400 57.852 56.400 0.087 0.000 0.805 167 E CB -0.872 28.862 29.700 0.057 0.000 0.744 167 E HN 0.352 nan 8.360 nan 0.000 0.451 168 N N 0.103 118.823 118.700 0.033 0.000 2.348 168 N HA -0.143 4.597 4.740 0.000 0.000 0.185 168 N C 1.548 177.072 175.510 0.022 0.000 1.019 168 N CA 0.840 53.899 53.050 0.014 0.000 0.880 168 N CB -0.079 38.402 38.487 -0.009 0.000 0.965 168 N HN 0.135 nan 8.380 nan 0.000 0.437 169 L N -0.846 120.403 121.223 0.044 0.000 2.590 169 L HA 0.218 4.558 4.340 0.000 0.000 0.227 169 L C 1.417 178.318 176.870 0.052 0.000 1.099 169 L CA -0.323 54.546 54.840 0.048 0.000 0.872 169 L CB -0.090 42.009 42.059 0.067 0.000 1.088 169 L HN 0.111 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 0.044 0.000 0.921 170 R CB 0.000 30.326 30.300 0.042 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535