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 2c94_1_D DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.586 177.584 0.003 0.000 1.274 15 A CA 0.000 52.037 52.037 0.000 0.000 0.836 15 A CB 0.000 19.002 19.000 0.003 0.000 0.831 16 S N -0.527 115.174 115.700 0.001 0.000 2.469 16 S HA 0.027 4.497 4.470 -0.000 0.000 0.238 16 S C 1.658 176.260 174.600 0.004 0.000 0.998 16 S CA 1.582 59.785 58.200 0.003 0.000 0.957 16 S CB -0.427 62.773 63.200 0.001 0.000 0.764 16 S HN 1.202 nan 8.310 nan 0.000 0.514 17 G N 0.583 109.383 108.800 0.001 0.000 2.838 17 G HA2 0.253 4.213 3.960 -0.000 0.000 0.210 17 G HA3 0.253 4.213 3.960 -0.000 0.000 0.210 17 G C 0.311 175.214 174.900 0.006 0.000 1.153 17 G CA 0.192 45.292 45.100 0.000 0.000 0.778 17 G HN 0.482 nan 8.290 nan 0.000 0.539 18 V N 1.244 121.165 119.914 0.011 0.000 2.614 18 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 18 V C -0.230 175.888 176.094 0.040 0.000 1.049 18 V CA -0.947 61.367 62.300 0.022 0.000 1.038 18 V CB 0.727 32.562 31.823 0.021 0.000 0.980 18 V HN 0.284 nan 8.190 nan 0.000 0.481 19 R N 6.040 126.573 120.500 0.056 0.000 2.198 19 R HA 0.490 4.830 4.340 -0.000 0.000 0.339 19 R C -0.988 175.429 176.300 0.195 0.000 1.020 19 R CA -0.602 55.562 56.100 0.107 0.000 0.864 19 R CB 1.258 31.576 30.300 0.031 0.000 1.105 19 R HN 0.621 nan 8.270 nan 0.000 0.463 20 L N 2.295 123.625 121.223 0.178 0.000 2.329 20 L HA 0.671 5.011 4.340 -0.000 0.000 0.279 20 L C -0.917 175.923 176.870 -0.049 0.000 1.014 20 L CA -0.328 54.557 54.840 0.075 0.000 0.814 20 L CB 1.808 43.885 42.059 0.030 0.000 1.257 20 L HN 0.722 nan 8.230 nan 0.000 0.424 21 A N 5.774 128.450 122.820 -0.240 0.000 2.374 21 A HA 0.864 5.184 4.320 -0.000 0.000 0.317 21 A C -1.058 176.418 177.584 -0.179 0.000 1.094 21 A CA -0.528 51.273 52.037 -0.393 0.000 0.765 21 A CB 0.991 19.513 19.000 -0.797 0.000 1.268 21 A HN 0.662 nan 8.150 nan 0.000 0.438 22 I N 1.786 122.276 120.570 -0.133 0.000 2.447 22 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 22 I C -0.750 175.332 176.117 -0.058 0.000 1.023 22 I CA -0.881 60.376 61.300 -0.071 0.000 1.083 22 I CB 1.925 39.901 38.000 -0.040 0.000 1.245 22 I HN 0.396 nan 8.210 nan 0.000 0.434 23 V N 6.294 126.182 119.914 -0.042 0.000 2.417 23 V HA 0.891 5.011 4.120 -0.000 0.000 0.291 23 V C -0.450 175.642 176.094 -0.003 0.000 1.024 23 V CA -0.071 62.215 62.300 -0.023 0.000 0.861 23 V CB 1.471 33.279 31.823 -0.024 0.000 0.985 23 V HN 0.820 nan 8.190 nan 0.000 0.436 24 A N 5.102 127.929 122.820 0.011 0.000 2.359 24 A HA 0.825 5.144 4.320 -0.000 0.000 0.303 24 A C 0.001 177.614 177.584 0.048 0.000 1.066 24 A CA -0.220 51.834 52.037 0.029 0.000 0.730 24 A CB 1.580 20.597 19.000 0.028 0.000 1.211 24 A HN 1.344 nan 8.150 nan 0.000 0.439 25 S N 1.428 117.169 115.700 0.069 0.000 2.603 25 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 25 S C 0.687 175.368 174.600 0.135 0.000 1.317 25 S CA 0.047 58.312 58.200 0.108 0.000 1.012 25 S CB 1.246 64.519 63.200 0.121 0.000 0.926 25 S HN 0.654 nan 8.310 nan 0.000 0.539 26 S N -0.888 114.911 115.700 0.164 0.000 2.540 26 S HA 0.153 4.623 4.470 -0.000 0.000 0.218 26 S C -0.400 174.269 174.600 0.114 0.000 0.977 26 S CA -0.521 57.747 58.200 0.113 0.000 0.918 26 S CB -0.188 63.048 63.200 0.060 0.000 0.806 26 S HN 0.726 nan 8.310 nan 0.000 0.496 27 W N 4.347 125.644 121.300 -0.004 0.000 2.381 27 W HA 0.229 4.889 4.660 0.000 0.000 0.321 27 W C 0.318 176.824 176.519 -0.021 0.000 1.407 27 W CA 0.723 58.023 57.345 -0.075 0.000 1.274 27 W CB -0.281 29.150 29.460 -0.048 0.000 1.310 27 W HN 0.378 nan 8.180 nan 0.000 0.551 28 H N 2.098 121.234 119.070 0.110 0.000 3.025 28 H HA -0.149 4.407 4.556 -0.000 0.000 0.350 28 H C 1.225 176.582 175.328 0.049 0.000 1.201 28 H CA 0.597 56.690 56.048 0.075 0.000 1.164 28 H CB -1.375 28.465 29.762 0.130 0.000 1.593 28 H HN 0.813 nan 8.280 nan 0.000 0.420 29 G N 1.919 110.757 108.800 0.064 0.000 2.440 29 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 29 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 29 G C 1.619 176.551 174.900 0.053 0.000 1.154 29 G CA 1.087 46.212 45.100 0.041 0.000 0.767 29 G HN 0.628 nan 8.290 nan 0.000 0.552 30 K N 0.184 120.616 120.400 0.053 0.000 2.097 30 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 30 K C 2.343 178.973 176.600 0.049 0.000 1.050 30 K CA 1.181 57.493 56.287 0.041 0.000 0.938 30 K CB -0.397 32.122 32.500 0.032 0.000 0.718 30 K HN 0.378 nan 8.250 nan 0.000 0.442 31 I N 1.652 122.264 120.570 0.070 0.000 2.252 31 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 31 I C 2.405 178.559 176.117 0.062 0.000 1.102 31 I CA 0.762 62.098 61.300 0.059 0.000 1.385 31 I CB -0.541 37.492 38.000 0.055 0.000 1.064 31 I HN 0.287 nan 8.210 nan 0.000 0.414 32 C N 0.907 120.258 119.300 0.085 0.000 2.429 32 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 32 C C 2.448 177.467 174.990 0.049 0.000 1.262 32 C CA 0.787 59.849 59.018 0.075 0.000 1.733 32 C CB -1.049 26.748 27.740 0.095 0.000 2.010 32 C HN 0.520 nan 8.230 nan 0.000 0.483 33 D N 1.102 121.527 120.400 0.042 0.000 2.123 33 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 33 D C 2.293 178.607 176.300 0.024 0.000 0.992 33 D CA 1.757 55.774 54.000 0.028 0.000 0.833 33 D CB -0.549 40.265 40.800 0.023 0.000 0.954 33 D HN 0.509 nan 8.370 nan 0.000 0.455 34 A N 0.536 123.371 122.820 0.026 0.000 1.902 34 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 34 A C 2.386 179.981 177.584 0.019 0.000 1.181 34 A CA 0.913 52.962 52.037 0.020 0.000 0.623 34 A CB -0.774 18.238 19.000 0.020 0.000 0.818 34 A HN 0.208 nan 8.150 nan 0.000 0.443 35 L N -1.171 120.066 121.223 0.024 0.000 2.046 35 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 35 L C 2.551 179.431 176.870 0.017 0.000 1.077 35 L CA 1.160 56.012 54.840 0.021 0.000 0.747 35 L CB -0.516 41.559 42.059 0.028 0.000 0.896 35 L HN 0.445 nan 8.230 nan 0.000 0.432 36 L N 0.243 121.477 121.223 0.019 0.000 2.093 36 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 36 L C 1.994 178.870 176.870 0.010 0.000 1.085 36 L CA 1.894 56.742 54.840 0.013 0.000 0.755 36 L CB -0.609 41.459 42.059 0.015 0.000 0.904 36 L HN 0.218 nan 8.230 nan 0.000 0.435 37 D N -1.014 119.393 120.400 0.011 0.000 2.097 37 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 37 D C 2.178 178.482 176.300 0.008 0.000 0.989 37 D CA 1.464 55.469 54.000 0.009 0.000 0.827 37 D CB -0.396 40.410 40.800 0.009 0.000 0.966 37 D HN 0.391 nan 8.370 nan 0.000 0.456 38 G N 0.058 108.863 108.800 0.008 0.000 2.421 38 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 38 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 38 G C 1.725 176.628 174.900 0.005 0.000 1.171 38 G CA 1.242 46.346 45.100 0.007 0.000 0.775 38 G HN 0.435 nan 8.290 nan 0.000 0.543 39 A N 0.796 123.619 122.820 0.005 0.000 1.883 39 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 39 A C 2.443 180.029 177.584 0.002 0.000 1.186 39 A CA 1.741 53.780 52.037 0.003 0.000 0.624 39 A CB -0.441 18.560 19.000 0.001 0.000 0.822 39 A HN 0.352 nan 8.150 nan 0.000 0.444 40 R N -0.463 120.039 120.500 0.003 0.000 2.081 40 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 40 R C 2.256 178.559 176.300 0.004 0.000 1.131 40 R CA 1.706 57.809 56.100 0.004 0.000 0.960 40 R CB -0.263 30.040 30.300 0.005 0.000 0.856 40 R HN 0.515 nan 8.270 nan 0.000 0.436 41 K N 0.029 120.432 120.400 0.005 0.000 2.057 41 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 41 K C 2.059 178.662 176.600 0.004 0.000 1.050 41 K CA 1.181 57.470 56.287 0.004 0.000 0.935 41 K CB -0.051 32.452 32.500 0.004 0.000 0.715 41 K HN -0.019 nan 8.250 nan 0.000 0.439 42 V N 1.324 121.240 119.914 0.004 0.000 2.295 42 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 42 V C 2.323 178.420 176.094 0.004 0.000 1.049 42 V CA 2.066 64.368 62.300 0.004 0.000 1.024 42 V CB -0.690 31.135 31.823 0.003 0.000 0.648 42 V HN 0.378 nan 8.190 nan 0.000 0.447 43 A N 0.083 122.905 122.820 0.004 0.000 1.892 43 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 43 A C 2.429 180.017 177.584 0.007 0.000 1.188 43 A CA 2.550 54.590 52.037 0.006 0.000 0.631 43 A CB -0.954 18.050 19.000 0.006 0.000 0.822 43 A HN 0.609 nan 8.150 nan 0.000 0.447 44 A N -0.721 122.103 122.820 0.006 0.000 1.902 44 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 44 A C 2.433 180.020 177.584 0.005 0.000 1.181 44 A CA 1.950 53.990 52.037 0.006 0.000 0.623 44 A CB -1.410 17.594 19.000 0.005 0.000 0.818 44 A HN 0.824 nan 8.150 nan 0.000 0.443 45 G N -1.261 107.542 108.800 0.004 0.000 2.432 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 45 G C 1.257 176.159 174.900 0.003 0.000 1.135 45 G CA 1.311 46.413 45.100 0.003 0.000 0.767 45 G HN 0.532 nan 8.290 nan 0.000 0.550 46 C N 0.561 119.863 119.300 0.004 0.000 2.613 46 C HA 0.522 4.982 4.460 -0.000 0.000 0.273 46 C C 2.042 177.034 174.990 0.004 0.000 1.304 46 C CA -0.035 58.985 59.018 0.003 0.000 1.702 46 C CB -1.022 26.720 27.740 0.004 0.000 1.792 46 C HN 0.805 nan 8.230 nan 0.000 0.588 47 G N 0.542 109.344 108.800 0.004 0.000 2.141 47 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 47 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 47 G C -0.152 174.753 174.900 0.007 0.000 0.984 47 G CA -0.351 44.751 45.100 0.005 0.000 0.660 47 G HN 0.509 nan 8.290 nan 0.000 0.525 48 L N 1.135 122.363 121.223 0.009 0.000 2.313 48 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 48 L C 0.324 177.202 176.870 0.012 0.000 1.028 48 L CA -0.917 53.931 54.840 0.013 0.000 0.871 48 L CB 1.207 43.276 42.059 0.017 0.000 1.242 48 L HN -0.066 nan 8.230 nan 0.000 0.434 49 D N 0.549 120.956 120.400 0.012 0.000 2.323 49 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 49 D C 0.076 176.385 176.300 0.013 0.000 0.973 49 D CA 1.029 55.035 54.000 0.011 0.000 0.874 49 D CB 0.625 41.431 40.800 0.009 0.000 0.930 49 D HN 0.477 nan 8.370 nan 0.000 0.521 50 D N 1.659 122.070 120.400 0.018 0.000 2.739 50 D HA 0.156 4.796 4.640 -0.000 0.000 0.335 50 D C -2.150 174.169 176.300 0.032 0.000 1.216 50 D CA -0.902 53.112 54.000 0.022 0.000 0.808 50 D CB 1.585 42.399 40.800 0.023 0.000 1.121 50 D HN 0.143 nan 8.370 nan 0.000 0.499 51 P HA 0.082 nan 4.420 nan 0.000 0.272 51 P C 0.092 177.403 177.300 0.019 0.000 1.223 51 P CA -0.105 63.010 63.100 0.026 0.000 0.784 51 P CB 0.866 32.568 31.700 0.003 0.000 0.923 52 T N 1.204 115.766 114.554 0.013 0.000 2.799 52 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 52 T C 0.193 174.857 174.700 -0.061 0.000 0.947 52 T CA -0.098 61.997 62.100 -0.007 0.000 1.141 52 T CB -0.020 68.843 68.868 -0.009 0.000 0.891 52 T HN 0.121 nan 8.240 nan 0.000 0.533 53 V N 4.899 124.797 119.914 -0.025 0.000 2.448 53 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 53 V C -0.165 175.920 176.094 -0.016 0.000 1.025 53 V CA -0.750 61.534 62.300 -0.026 0.000 0.859 53 V CB 1.862 33.678 31.823 -0.010 0.000 0.988 53 V HN 0.660 nan 8.190 nan 0.000 0.431 54 V N 5.270 125.172 119.914 -0.020 0.000 2.588 54 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 54 V C -0.246 175.850 176.094 0.003 0.000 1.042 54 V CA -0.897 61.399 62.300 -0.006 0.000 0.877 54 V CB 2.228 34.044 31.823 -0.011 0.000 0.996 54 V HN 0.744 nan 8.190 nan 0.000 0.425 55 R N 2.671 123.179 120.500 0.013 0.000 2.407 55 R HA 0.753 5.093 4.340 -0.000 0.000 0.303 55 R C -0.515 175.803 176.300 0.031 0.000 0.981 55 R CA -0.332 55.782 56.100 0.023 0.000 0.905 55 R CB 2.013 32.328 30.300 0.025 0.000 1.099 55 R HN 0.696 nan 8.270 nan 0.000 0.459 56 V N -0.047 119.893 119.914 0.044 0.000 3.126 56 V HA 0.365 4.485 4.120 -0.000 0.000 0.314 56 V C 0.794 176.942 176.094 0.091 0.000 1.138 56 V CA -0.901 61.431 62.300 0.055 0.000 1.034 56 V CB 1.771 33.619 31.823 0.043 0.000 1.075 56 V HN 0.613 nan 8.190 nan 0.000 0.442 57 L N 1.725 123.015 121.223 0.112 0.000 2.095 57 L HA 0.609 4.949 4.340 -0.000 0.000 0.204 57 L C 0.985 178.066 176.870 0.352 0.000 1.080 57 L CA 2.230 57.187 54.840 0.194 0.000 0.759 57 L CB -0.365 41.801 42.059 0.179 0.000 0.914 57 L HN 1.126 nan 8.230 nan 0.000 0.439 58 G N -3.849 105.064 108.800 0.187 0.000 2.672 58 G HA2 0.478 4.438 3.960 -0.000 0.000 0.292 58 G HA3 0.478 4.438 3.960 -0.000 0.000 0.292 58 G C 0.294 175.177 174.900 -0.028 0.000 1.375 58 G CA -0.122 44.997 45.100 0.032 0.000 0.890 58 G HN 0.140 nan 8.290 nan 0.000 0.476 59 A N -0.001 122.765 122.820 -0.090 0.000 1.940 59 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 59 A C 2.223 179.764 177.584 -0.072 0.000 1.176 59 A CA 1.542 53.540 52.037 -0.065 0.000 0.631 59 A CB -0.522 18.426 19.000 -0.087 0.000 0.814 59 A HN 0.612 nan 8.150 nan 0.000 0.446 60 I N -0.672 119.840 120.570 -0.097 0.000 2.361 60 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 60 I C 2.059 178.152 176.117 -0.040 0.000 1.133 60 I CA 1.419 62.674 61.300 -0.074 0.000 1.413 60 I CB -0.319 37.633 38.000 -0.079 0.000 1.073 60 I HN 0.294 nan 8.210 nan 0.000 0.424 61 E N 0.671 120.857 120.200 -0.024 0.000 2.418 61 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 61 E C 2.005 178.603 176.600 -0.003 0.000 1.026 61 E CA 0.526 56.924 56.400 -0.003 0.000 0.862 61 E CB -0.112 29.599 29.700 0.017 0.000 0.799 61 E HN 0.473 nan 8.360 nan 0.000 0.518 62 I N 0.954 121.519 120.570 -0.009 0.000 2.142 62 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 62 I C -0.778 175.333 176.117 -0.011 0.000 1.078 62 I CA 1.097 62.392 61.300 -0.008 0.000 1.343 62 I CB -1.215 36.779 38.000 -0.011 0.000 1.046 62 I HN 0.108 nan 8.210 nan 0.000 0.405 63 P HA -0.189 nan 4.420 nan 0.000 0.215 63 P C 2.021 179.317 177.300 -0.007 0.000 1.157 63 P CA 1.260 64.351 63.100 -0.014 0.000 0.874 63 P CB 0.004 31.692 31.700 -0.019 0.000 0.790 64 V N -0.478 119.433 119.914 -0.006 0.000 2.407 64 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 64 V C 2.124 178.221 176.094 0.004 0.000 1.055 64 V CA 1.829 64.129 62.300 -0.000 0.000 1.049 64 V CB -0.810 31.014 31.823 0.001 0.000 0.662 64 V HN -0.094 nan 8.190 nan 0.000 0.455 65 V N 0.213 120.129 119.914 0.003 0.000 2.453 65 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 65 V C 2.749 178.843 176.094 0.001 0.000 1.048 65 V CA 1.706 64.009 62.300 0.005 0.000 1.049 65 V CB -0.993 30.832 31.823 0.004 0.000 0.672 65 V HN 0.614 nan 8.190 nan 0.000 0.457 66 A N -0.504 122.314 122.820 -0.004 0.000 1.933 66 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 66 A C 2.255 179.843 177.584 0.006 0.000 1.175 66 A CA 2.156 54.189 52.037 -0.007 0.000 0.628 66 A CB -0.555 18.439 19.000 -0.010 0.000 0.814 66 A HN 0.603 nan 8.150 nan 0.000 0.444 67 Q N -0.676 119.129 119.800 0.008 0.000 2.096 67 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 67 Q C 2.029 178.044 176.000 0.025 0.000 0.982 67 Q CA 2.086 57.898 55.803 0.014 0.000 0.850 67 Q CB -0.162 28.581 28.738 0.009 0.000 0.901 67 Q HN 0.650 nan 8.270 nan 0.000 0.422 68 E N 0.391 120.607 120.200 0.026 0.000 2.051 68 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 68 E C 1.953 178.593 176.600 0.067 0.000 0.991 68 E CA 1.309 57.731 56.400 0.037 0.000 0.799 68 E CB -0.330 29.389 29.700 0.031 0.000 0.748 68 E HN 0.476 nan 8.360 nan 0.000 0.449 69 L N -0.091 121.171 121.223 0.065 0.000 2.093 69 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 69 L C 2.483 179.474 176.870 0.202 0.000 1.085 69 L CA 0.999 55.911 54.840 0.120 0.000 0.755 69 L CB -0.585 41.450 42.059 -0.041 0.000 0.904 69 L HN 0.197 nan 8.230 nan 0.000 0.435 70 A N 0.208 123.088 122.820 0.099 0.000 2.024 70 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 70 A C 2.324 179.957 177.584 0.082 0.000 1.164 70 A CA 1.390 53.480 52.037 0.089 0.000 0.643 70 A CB -0.514 18.513 19.000 0.046 0.000 0.806 70 A HN 0.372 nan 8.150 nan 0.000 0.451 71 R N -1.032 119.511 120.500 0.071 0.000 2.237 71 R HA -0.020 4.320 4.340 -0.000 0.000 0.219 71 R C 1.349 177.655 176.300 0.010 0.000 1.080 71 R CA 1.275 57.397 56.100 0.036 0.000 0.995 71 R CB -0.214 30.103 30.300 0.028 0.000 0.875 71 R HN 0.697 nan 8.270 nan 0.000 0.462 72 N N -0.654 118.053 118.700 0.011 0.000 2.143 72 N HA 0.027 4.767 4.740 -0.000 0.000 0.229 72 N C -0.998 174.255 175.510 -0.429 0.000 1.294 72 N CA -0.081 52.865 53.050 -0.173 0.000 0.883 72 N CB 0.640 39.006 38.487 -0.200 0.000 1.148 72 N HN 0.110 nan 8.380 nan 0.000 0.511 73 H N -1.067 118.005 119.070 0.004 0.000 2.928 73 H HA 0.270 4.826 4.556 -0.000 0.000 0.371 73 H C -0.433 174.898 175.328 0.004 0.000 1.186 73 H CA -0.659 55.392 56.048 0.004 0.000 1.134 73 H CB 1.549 31.313 29.762 0.004 0.000 1.824 73 H HN -0.064 nan 8.280 nan 0.000 0.554 74 D N 0.345 120.820 120.400 0.125 0.000 2.333 74 D HA 0.273 4.913 4.640 -0.000 0.000 0.208 74 D C 0.088 176.425 176.300 0.062 0.000 0.984 74 D CA 0.640 54.681 54.000 0.068 0.000 0.873 74 D CB 0.679 41.506 40.800 0.045 0.000 0.935 74 D HN 0.498 nan 8.370 nan 0.000 0.521 75 A N 0.045 122.911 122.820 0.077 0.000 2.589 75 A HA 0.559 4.879 4.320 -0.000 0.000 0.296 75 A C -1.374 176.220 177.584 0.017 0.000 1.062 75 A CA -0.573 51.487 52.037 0.039 0.000 0.686 75 A CB 1.662 20.677 19.000 0.025 0.000 1.282 75 A HN -0.106 nan 8.150 nan 0.000 0.404 76 V N 1.148 121.059 119.914 -0.005 0.000 2.709 76 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 76 V C -0.592 175.486 176.094 -0.027 0.000 1.062 76 V CA -0.650 61.627 62.300 -0.038 0.000 0.901 76 V CB 1.861 33.663 31.823 -0.035 0.000 1.003 76 V HN 0.765 nan 8.190 nan 0.000 0.425 77 V N 3.571 123.464 119.914 -0.036 0.000 2.370 77 V HA 0.714 4.834 4.120 -0.000 0.000 0.283 77 V C 0.464 176.545 176.094 -0.022 0.000 1.023 77 V CA -0.480 61.807 62.300 -0.022 0.000 0.857 77 V CB 1.618 33.430 31.823 -0.018 0.000 0.985 77 V HN 1.008 nan 8.190 nan 0.000 0.443 78 A N 7.036 129.848 122.820 -0.014 0.000 2.276 78 A HA 0.819 5.139 4.320 -0.000 0.000 0.300 78 A C -0.643 176.941 177.584 -0.001 0.000 1.235 78 A CA -0.315 51.716 52.037 -0.010 0.000 0.867 78 A CB 0.234 19.227 19.000 -0.012 0.000 1.137 78 A HN 0.803 nan 8.150 nan 0.000 0.527 79 L N 2.497 123.724 121.223 0.007 0.000 2.362 79 L HA 0.862 5.202 4.340 -0.000 0.000 0.271 79 L C 0.525 177.416 176.870 0.035 0.000 1.002 79 L CA -0.396 54.455 54.840 0.019 0.000 0.818 79 L CB 2.413 44.484 42.059 0.020 0.000 1.298 79 L HN 0.947 nan 8.230 nan 0.000 0.420 80 G N 1.392 110.220 108.800 0.047 0.000 2.349 80 G HA2 0.535 4.494 3.960 -0.000 0.000 0.294 80 G HA3 0.535 4.494 3.960 -0.000 0.000 0.294 80 G C -2.126 172.829 174.900 0.091 0.000 1.380 80 G CA -0.465 44.682 45.100 0.078 0.000 0.811 80 G HN 0.292 nan 8.290 nan 0.000 0.519 81 V N -0.107 119.897 119.914 0.150 0.000 2.612 81 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 81 V C -0.561 175.668 176.094 0.225 0.000 1.059 81 V CA -0.699 61.691 62.300 0.150 0.000 0.886 81 V CB 1.540 33.444 31.823 0.134 0.000 1.007 81 V HN 0.782 nan 8.190 nan 0.000 0.426 82 V N 6.229 126.240 119.914 0.161 0.000 2.407 82 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 82 V C -0.375 175.923 176.094 0.341 0.000 1.018 82 V CA -0.336 62.099 62.300 0.226 0.000 0.842 82 V CB 1.752 33.612 31.823 0.061 0.000 0.996 82 V HN 0.735 nan 8.190 nan 0.000 0.426 83 I N 4.298 125.050 120.570 0.304 0.000 2.406 83 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 83 I C 0.422 176.597 176.117 0.097 0.000 0.999 83 I CA -0.655 60.722 61.300 0.128 0.000 1.124 83 I CB 1.698 39.671 38.000 -0.046 0.000 1.289 83 I HN 0.575 nan 8.210 nan 0.000 0.441 84 R N 4.067 124.337 120.500 -0.383 0.000 2.570 84 R HA 0.347 4.687 4.340 -0.000 0.000 0.277 84 R C 0.235 176.449 176.300 -0.143 0.000 1.039 84 R CA 0.402 56.183 56.100 -0.532 0.000 1.065 84 R CB 0.627 30.308 30.300 -1.032 0.000 0.964 84 R HN 0.900 nan 8.270 nan 0.000 0.428 85 G N 1.302 110.095 108.800 -0.010 0.000 3.247 85 G HA2 0.035 3.994 3.960 -0.000 0.000 0.163 85 G HA3 0.035 3.994 3.960 -0.000 0.000 0.163 85 G C -0.142 174.771 174.900 0.022 0.000 1.206 85 G CA -0.265 44.855 45.100 0.033 0.000 0.918 85 G HN 0.544 nan 8.290 nan 0.000 0.625 86 Q N -0.053 119.776 119.800 0.049 0.000 2.302 86 Q HA 0.123 4.463 4.340 -0.000 0.000 0.202 86 Q C 1.462 177.495 176.000 0.056 0.000 0.936 86 Q CA 0.918 56.745 55.803 0.040 0.000 0.886 86 Q CB -0.096 28.665 28.738 0.038 0.000 0.986 86 Q HN 0.607 nan 8.270 nan 0.000 0.487 87 T N -2.439 112.168 114.554 0.089 0.000 2.948 87 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 87 T C -2.104 172.691 174.700 0.158 0.000 1.019 87 T CA -1.974 60.197 62.100 0.118 0.000 1.013 87 T CB 1.704 70.649 68.868 0.130 0.000 1.117 87 T HN -0.230 nan 8.240 nan 0.000 0.533 88 P HA 0.044 nan 4.420 nan 0.000 0.236 88 P C 0.892 178.328 177.300 0.226 0.000 1.172 88 P CA 0.636 63.846 63.100 0.183 0.000 0.759 88 P CB -0.225 31.633 31.700 0.264 0.000 0.843 89 H N -1.385 117.797 119.070 0.186 0.000 2.387 89 H HA -0.157 4.398 4.556 -0.000 0.000 0.299 89 H C 1.682 177.079 175.328 0.115 0.000 1.099 89 H CA 1.371 57.529 56.048 0.182 0.000 1.315 89 H CB -0.699 29.131 29.762 0.114 0.000 1.380 89 H HN 0.063 nan 8.280 nan 0.000 0.513 90 F N 1.473 121.446 119.950 0.038 0.000 2.063 90 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 90 F C 1.880 177.584 175.800 -0.160 0.000 1.109 90 F CA 2.132 60.102 58.000 -0.049 0.000 1.212 90 F CB -0.344 38.640 39.000 -0.027 0.000 0.973 90 F HN 0.208 nan 8.300 nan 0.000 0.480 91 D N -0.460 119.819 120.400 -0.202 0.000 2.116 91 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 91 D C 2.104 178.029 176.300 -0.624 0.000 0.998 91 D CA 2.104 55.810 54.000 -0.490 0.000 0.836 91 D CB -0.945 39.475 40.800 -0.634 0.000 0.951 91 D HN 0.416 nan 8.370 nan 0.000 0.449 92 Y N 0.683 120.845 120.300 -0.230 0.000 2.337 92 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 92 Y C 2.585 178.300 175.900 -0.308 0.000 1.123 92 Y CA 0.033 57.980 58.100 -0.254 0.000 1.201 92 Y CB -0.758 37.551 38.460 -0.253 0.000 1.011 92 Y HN -0.179 nan 8.280 nan 0.000 0.545 93 V N -1.216 118.527 119.914 -0.285 0.000 2.287 93 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 93 V C 2.324 178.249 176.094 -0.282 0.000 1.053 93 V CA 1.881 64.012 62.300 -0.283 0.000 1.027 93 V CB -0.990 30.659 31.823 -0.290 0.000 0.646 93 V HN 0.526 nan 8.190 nan 0.000 0.447 94 C N -0.196 118.854 119.300 -0.416 0.000 2.425 94 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 94 C C 2.521 177.367 174.990 -0.241 0.000 1.280 94 C CA 0.717 59.504 59.018 -0.386 0.000 1.744 94 C CB -1.078 26.301 27.740 -0.602 0.000 1.989 94 C HN 0.599 nan 8.230 nan 0.000 0.491 95 D N 1.045 121.316 120.400 -0.215 0.000 2.097 95 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 95 D C 2.328 178.578 176.300 -0.083 0.000 0.989 95 D CA 1.789 55.718 54.000 -0.118 0.000 0.827 95 D CB -0.566 40.199 40.800 -0.058 0.000 0.966 95 D HN 0.470 nan 8.370 nan 0.000 0.456 96 A N 0.609 123.378 122.820 -0.085 0.000 1.883 96 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 96 A C 2.572 180.112 177.584 -0.073 0.000 1.186 96 A CA 1.650 53.645 52.037 -0.070 0.000 0.624 96 A CB -0.897 18.057 19.000 -0.077 0.000 0.822 96 A HN 0.152 nan 8.150 nan 0.000 0.444 97 V N -0.231 119.626 119.914 -0.095 0.000 2.287 97 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 97 V C 2.762 178.817 176.094 -0.065 0.000 1.053 97 V CA 2.577 64.828 62.300 -0.081 0.000 1.027 97 V CB -1.405 30.360 31.823 -0.097 0.000 0.646 97 V HN 0.628 nan 8.190 nan 0.000 0.447 98 T N -0.637 113.873 114.554 -0.074 0.000 2.674 98 T HA -0.268 4.082 4.350 -0.000 0.000 0.265 98 T C 1.954 176.629 174.700 -0.042 0.000 1.039 98 T CA 1.806 63.872 62.100 -0.057 0.000 1.150 98 T CB -0.291 68.538 68.868 -0.065 0.000 0.864 98 T HN 0.536 nan 8.240 nan 0.000 0.427 99 Q N 0.138 119.913 119.800 -0.041 0.000 2.084 99 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 99 Q C 2.728 178.712 176.000 -0.026 0.000 0.978 99 Q CA 1.410 57.196 55.803 -0.029 0.000 0.844 99 Q CB -0.442 28.280 28.738 -0.026 0.000 0.898 99 Q HN 0.606 nan 8.270 nan 0.000 0.426 100 G N 0.715 109.497 108.800 -0.030 0.000 2.404 100 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 100 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 100 G C 1.389 176.277 174.900 -0.020 0.000 1.174 100 G CA 0.402 45.487 45.100 -0.024 0.000 0.780 100 G HN 0.162 nan 8.290 nan 0.000 0.537 101 L N 0.546 121.755 121.223 -0.023 0.000 2.093 101 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 101 L C 3.149 180.010 176.870 -0.014 0.000 1.085 101 L CA 1.422 56.251 54.840 -0.018 0.000 0.755 101 L CB -0.847 41.199 42.059 -0.022 0.000 0.904 101 L HN 0.182 nan 8.230 nan 0.000 0.435 102 T N -0.605 113.939 114.554 -0.016 0.000 2.708 102 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 102 T C 1.985 176.680 174.700 -0.009 0.000 1.037 102 T CA 1.536 63.629 62.100 -0.013 0.000 1.146 102 T CB -0.214 68.646 68.868 -0.015 0.000 0.865 102 T HN 0.288 nan 8.240 nan 0.000 0.435 103 R N 0.752 121.246 120.500 -0.010 0.000 2.083 103 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 103 R C 2.298 178.595 176.300 -0.004 0.000 1.137 103 R CA 1.386 57.482 56.100 -0.007 0.000 0.951 103 R CB -0.681 29.614 30.300 -0.009 0.000 0.851 103 R HN 0.215 nan 8.270 nan 0.000 0.434 104 V N 1.290 121.201 119.914 -0.005 0.000 2.343 104 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 104 V C 2.529 178.624 176.094 0.002 0.000 1.051 104 V CA 2.104 64.403 62.300 -0.001 0.000 1.036 104 V CB -0.503 31.319 31.823 -0.002 0.000 0.654 104 V HN 0.671 nan 8.190 nan 0.000 0.451 105 S N 0.179 115.879 115.700 0.000 0.000 2.370 105 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 105 S C 1.955 176.558 174.600 0.004 0.000 1.033 105 S CA 1.696 59.898 58.200 0.003 0.000 1.011 105 S CB -0.622 62.578 63.200 0.001 0.000 0.852 105 S HN 0.519 nan 8.310 nan 0.000 0.457 106 L N 1.106 122.330 121.223 0.002 0.000 2.131 106 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 106 L C 2.398 179.270 176.870 0.003 0.000 1.087 106 L CA 1.180 56.021 54.840 0.002 0.000 0.767 106 L CB -0.692 41.367 42.059 -0.000 0.000 0.917 106 L HN 0.211 nan 8.230 nan 0.000 0.441 107 D N 0.102 120.504 120.400 0.003 0.000 2.123 107 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 107 D C 2.278 178.582 176.300 0.006 0.000 0.992 107 D CA 1.886 55.888 54.000 0.003 0.000 0.833 107 D CB -0.034 40.768 40.800 0.003 0.000 0.954 107 D HN 0.306 nan 8.370 nan 0.000 0.455 108 S N -1.165 114.540 115.700 0.008 0.000 2.548 108 S HA 0.091 4.561 4.470 -0.000 0.000 0.215 108 S C 0.718 175.326 174.600 0.013 0.000 0.976 108 S CA 0.200 58.407 58.200 0.012 0.000 0.908 108 S CB 0.210 63.420 63.200 0.017 0.000 0.781 108 S HN -0.009 nan 8.310 nan 0.000 0.519 109 S N 0.979 116.686 115.700 0.011 0.000 3.549 109 S HA -0.125 4.345 4.470 -0.000 0.000 0.366 109 S C -0.095 174.514 174.600 0.015 0.000 1.012 109 S CA 1.013 59.219 58.200 0.011 0.000 1.141 109 S CB -2.227 60.979 63.200 0.011 0.000 0.910 109 S HN 0.782 nan 8.310 nan 0.000 0.471 110 T N 2.451 117.014 114.554 0.016 0.000 2.848 110 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 110 T C -2.834 171.875 174.700 0.016 0.000 0.995 110 T CA -1.504 60.609 62.100 0.021 0.000 0.970 110 T CB 1.950 70.836 68.868 0.029 0.000 0.976 110 T HN -0.168 nan 8.240 nan 0.000 0.441 111 P HA 0.230 nan 4.420 nan 0.000 0.267 111 P C -0.757 176.548 177.300 0.007 0.000 1.209 111 P CA -0.284 62.822 63.100 0.010 0.000 0.763 111 P CB 0.238 31.944 31.700 0.011 0.000 0.816 112 I N 2.519 123.090 120.570 0.002 0.000 2.405 112 I HA 0.367 4.537 4.170 -0.000 0.000 0.280 112 I C 0.489 176.603 176.117 -0.005 0.000 1.027 112 I CA -1.112 60.186 61.300 -0.003 0.000 1.161 112 I CB 0.886 38.883 38.000 -0.005 0.000 1.300 112 I HN 0.270 nan 8.210 nan 0.000 0.463 113 A N 5.188 128.004 122.820 -0.006 0.000 2.363 113 A HA 0.295 4.615 4.320 -0.000 0.000 0.270 113 A C 0.257 177.836 177.584 -0.007 0.000 1.121 113 A CA -0.368 51.666 52.037 -0.005 0.000 0.800 113 A CB 0.051 19.049 19.000 -0.004 0.000 1.052 113 A HN 0.792 nan 8.150 nan 0.000 0.493 114 N N 1.828 120.524 118.700 -0.007 0.000 2.558 114 N HA 0.412 5.152 4.740 -0.000 0.000 0.233 114 N C 0.613 176.120 175.510 -0.004 0.000 1.038 114 N CA 0.097 53.141 53.050 -0.009 0.000 0.934 114 N CB 0.454 38.933 38.487 -0.013 0.000 1.175 114 N HN 0.677 nan 8.380 nan 0.000 0.512 115 G N 2.337 111.136 108.800 -0.002 0.000 3.820 115 G HA2 0.160 4.120 3.960 -0.000 0.000 0.293 115 G HA3 0.160 4.120 3.960 -0.000 0.000 0.293 115 G C -0.235 174.670 174.900 0.009 0.000 1.152 115 G CA -0.155 44.947 45.100 0.004 0.000 0.921 115 G HN 0.383 nan 8.290 nan 0.000 0.544 116 V N 2.178 122.095 119.914 0.004 0.000 2.334 116 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 116 V C 0.536 176.638 176.094 0.014 0.000 1.040 116 V CA -0.630 61.676 62.300 0.009 0.000 0.866 116 V CB 0.961 32.778 31.823 -0.010 0.000 1.019 116 V HN 0.251 nan 8.190 nan 0.000 0.468 117 L N 5.179 126.420 121.223 0.030 0.000 2.490 117 L HA 0.287 4.627 4.340 -0.000 0.000 0.274 117 L C 0.713 177.622 176.870 0.065 0.000 1.201 117 L CA 0.380 55.243 54.840 0.038 0.000 0.869 117 L CB 0.830 42.908 42.059 0.033 0.000 1.123 117 L HN 0.805 nan 8.230 nan 0.000 0.484 118 T N -1.121 113.488 114.554 0.092 0.000 3.009 118 T HA 0.481 4.831 4.350 -0.000 0.000 0.346 118 T C -0.239 174.610 174.700 0.248 0.000 1.092 118 T CA -0.761 61.464 62.100 0.208 0.000 1.080 118 T CB 0.974 69.915 68.868 0.121 0.000 1.037 118 T HN 0.657 nan 8.240 nan 0.000 0.487 119 T N 0.318 114.987 114.554 0.192 0.000 2.930 119 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 119 T C 0.593 175.199 174.700 -0.156 0.000 1.052 119 T CA -0.956 61.157 62.100 0.021 0.000 1.017 119 T CB 1.668 70.530 68.868 -0.011 0.000 1.137 119 T HN 0.205 nan 8.240 nan 0.000 0.511 120 N N 0.613 119.208 118.700 -0.176 0.000 2.395 120 N HA 0.114 4.854 4.740 -0.000 0.000 0.175 120 N C 0.768 176.179 175.510 -0.164 0.000 1.029 120 N CA 0.916 53.820 53.050 -0.244 0.000 0.897 120 N CB 0.156 38.537 38.487 -0.177 0.000 0.991 120 N HN 0.948 nan 8.380 nan 0.000 0.441 121 T N -3.191 111.299 114.554 -0.106 0.000 2.901 121 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 121 T C 0.779 175.437 174.700 -0.069 0.000 1.084 121 T CA -0.778 61.277 62.100 -0.075 0.000 1.008 121 T CB 2.756 71.591 68.868 -0.054 0.000 1.170 121 T HN -0.102 nan 8.240 nan 0.000 0.509 122 E N 0.289 120.454 120.200 -0.058 0.000 2.077 122 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 122 E C 1.488 178.062 176.600 -0.044 0.000 0.989 122 E CA 1.516 57.878 56.400 -0.064 0.000 0.800 122 E CB 0.002 29.682 29.700 -0.034 0.000 0.746 122 E HN 0.778 nan 8.360 nan 0.000 0.452 123 E N 0.572 120.753 120.200 -0.031 0.000 2.085 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 123 E C 2.133 178.719 176.600 -0.023 0.000 0.994 123 E CA 1.368 57.754 56.400 -0.022 0.000 0.801 123 E CB -0.111 29.578 29.700 -0.018 0.000 0.743 123 E HN 0.301 nan 8.360 nan 0.000 0.453 124 Q N -0.006 119.777 119.800 -0.029 0.000 2.096 124 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 124 Q C 2.266 178.253 176.000 -0.021 0.000 0.982 124 Q CA 1.513 57.301 55.803 -0.024 0.000 0.850 124 Q CB -0.265 28.455 28.738 -0.030 0.000 0.901 124 Q HN 0.341 nan 8.270 nan 0.000 0.422 125 A N 0.664 123.464 122.820 -0.032 0.000 1.898 125 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 125 A C 2.060 179.632 177.584 -0.019 0.000 1.181 125 A CA 1.044 53.062 52.037 -0.031 0.000 0.620 125 A CB -0.618 18.342 19.000 -0.068 0.000 0.819 125 A HN 0.281 nan 8.150 nan 0.000 0.442 126 L N -0.660 120.551 121.223 -0.019 0.000 2.046 126 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 126 L C 2.227 179.094 176.870 -0.004 0.000 1.077 126 L CA 1.609 56.444 54.840 -0.008 0.000 0.747 126 L CB -0.548 41.507 42.059 -0.007 0.000 0.896 126 L HN 0.315 nan 8.230 nan 0.000 0.432 127 D N 0.087 120.483 120.400 -0.007 0.000 2.351 127 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 127 D C 1.768 178.067 176.300 -0.002 0.000 0.968 127 D CA 0.957 54.954 54.000 -0.004 0.000 0.899 127 D CB 0.203 40.999 40.800 -0.006 0.000 0.907 127 D HN 0.166 nan 8.370 nan 0.000 0.514 128 R N -1.155 119.344 120.500 -0.001 0.000 2.508 128 R HA 0.413 4.753 4.340 -0.000 0.000 0.300 128 R C 1.030 177.333 176.300 0.005 0.000 0.970 128 R CA 0.259 56.361 56.100 0.002 0.000 1.102 128 R CB 0.965 31.267 30.300 0.003 0.000 1.246 128 R HN -0.034 nan 8.270 nan 0.000 0.539 129 A N 0.508 123.331 122.820 0.006 0.000 2.308 129 A HA 0.313 4.633 4.320 -0.000 0.000 0.217 129 A C 1.172 178.762 177.584 0.009 0.000 1.216 129 A CA 0.397 52.440 52.037 0.010 0.000 0.864 129 A CB 0.129 19.136 19.000 0.012 0.000 0.902 129 A HN 0.298 nan 8.150 nan 0.000 0.499 130 G N -0.006 108.798 108.800 0.006 0.000 2.314 130 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.292 130 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.292 130 G C -0.012 174.891 174.900 0.006 0.000 1.059 130 G CA 0.490 45.594 45.100 0.006 0.000 0.982 130 G HN 0.449 nan 8.290 nan 0.000 0.505 131 L N -0.943 120.284 121.223 0.006 0.000 2.454 131 L HA 0.378 4.718 4.340 -0.000 0.000 0.256 131 L C -0.193 176.680 176.870 0.004 0.000 1.136 131 L CA -2.151 52.692 54.840 0.005 0.000 0.804 131 L CB 0.498 42.560 42.059 0.006 0.000 1.181 131 L HN -0.056 nan 8.230 nan 0.000 0.469 132 P HA -0.199 nan 4.420 nan 0.000 0.218 132 P C 1.052 178.353 177.300 0.002 0.000 1.152 132 P CA 1.658 64.759 63.100 0.003 0.000 0.857 132 P CB -0.049 31.653 31.700 0.002 0.000 0.787 133 T N -6.046 108.509 114.554 0.002 0.000 3.086 133 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 133 T C 0.776 175.477 174.700 0.000 0.000 1.074 133 T CA -0.272 61.828 62.100 0.001 0.000 0.988 133 T CB -0.448 68.420 68.868 0.000 0.000 0.988 133 T HN -0.106 nan 8.240 nan 0.000 0.530 134 S N 1.316 117.017 115.700 0.001 0.000 2.572 134 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 134 S C 1.685 176.285 174.600 0.000 0.000 1.341 134 S CA -0.186 58.015 58.200 0.001 0.000 1.043 134 S CB 0.981 64.182 63.200 0.002 0.000 0.887 134 S HN 0.538 nan 8.310 nan 0.000 0.516 135 A N 1.896 124.716 122.820 -0.000 0.000 1.929 135 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 135 A C 0.804 178.389 177.584 0.001 0.000 1.176 135 A CA 0.978 53.015 52.037 -0.000 0.000 0.628 135 A CB -0.289 18.710 19.000 -0.001 0.000 0.816 135 A HN 0.899 nan 8.150 nan 0.000 0.444 136 E N -1.904 118.297 120.200 0.001 0.000 2.449 136 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 136 E C -2.035 174.567 176.600 0.003 0.000 0.992 136 E CA -0.913 55.488 56.400 0.002 0.000 0.807 136 E CB 1.017 30.718 29.700 0.002 0.000 1.350 136 E HN -0.065 nan 8.360 nan 0.000 0.462 137 D N 0.694 121.096 120.400 0.004 0.000 2.454 137 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 137 D C 0.081 176.385 176.300 0.006 0.000 1.129 137 D CA -0.536 53.467 54.000 0.006 0.000 0.877 137 D CB 1.167 41.970 40.800 0.005 0.000 1.082 137 D HN 0.333 nan 8.370 nan 0.000 0.537 138 K N 1.788 122.192 120.400 0.007 0.000 2.283 138 K HA 0.010 4.329 4.320 -0.000 0.000 0.202 138 K C 1.703 178.307 176.600 0.007 0.000 1.048 138 K CA 0.622 56.914 56.287 0.007 0.000 0.948 138 K CB -0.032 32.473 32.500 0.009 0.000 0.742 138 K HN 0.508 nan 8.250 nan 0.000 0.458 139 G N 1.454 110.260 108.800 0.009 0.000 2.404 139 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.215 139 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.215 139 G C 1.735 176.638 174.900 0.006 0.000 1.174 139 G CA 1.057 46.162 45.100 0.008 0.000 0.780 139 G HN 0.344 nan 8.290 nan 0.000 0.537 140 A N 0.561 123.384 122.820 0.005 0.000 1.865 140 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 140 A C 2.339 179.925 177.584 0.003 0.000 1.191 140 A CA 2.114 54.154 52.037 0.004 0.000 0.623 140 A CB -0.615 18.388 19.000 0.004 0.000 0.826 140 A HN 0.449 nan 8.150 nan 0.000 0.444 141 Q N -0.796 119.006 119.800 0.004 0.000 2.096 141 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 141 Q C 2.387 178.388 176.000 0.002 0.000 0.982 141 Q CA 1.622 57.427 55.803 0.003 0.000 0.850 141 Q CB -0.413 28.326 28.738 0.003 0.000 0.901 141 Q HN 0.703 nan 8.270 nan 0.000 0.422 142 A N 0.140 122.961 122.820 0.002 0.000 1.969 142 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 142 A C 2.138 179.722 177.584 0.000 0.000 1.169 142 A CA 1.675 53.713 52.037 0.001 0.000 0.635 142 A CB -0.529 18.472 19.000 0.000 0.000 0.810 142 A HN 0.316 nan 8.150 nan 0.000 0.445 143 T N -0.594 113.961 114.554 0.001 0.000 2.896 143 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 143 T C 1.881 176.582 174.700 0.002 0.000 1.050 143 T CA 1.275 63.376 62.100 0.000 0.000 1.140 143 T CB -0.308 68.560 68.868 0.000 0.000 0.877 143 T HN 0.145 nan 8.240 nan 0.000 0.457 144 V N 2.032 121.947 119.914 0.002 0.000 2.287 144 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 144 V C 2.943 179.039 176.094 0.003 0.000 1.053 144 V CA 1.846 64.148 62.300 0.003 0.000 1.027 144 V CB -1.262 30.562 31.823 0.002 0.000 0.646 144 V HN 0.531 nan 8.190 nan 0.000 0.447 145 A N -0.071 122.751 122.820 0.002 0.000 1.908 145 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 145 A C 2.429 180.015 177.584 0.003 0.000 1.181 145 A CA 2.332 54.371 52.037 0.002 0.000 0.627 145 A CB -0.852 18.149 19.000 0.001 0.000 0.818 145 A HN 0.593 nan 8.150 nan 0.000 0.445 146 A N -0.364 122.458 122.820 0.003 0.000 1.877 146 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 146 A C 2.205 179.793 177.584 0.007 0.000 1.186 146 A CA 1.528 53.568 52.037 0.004 0.000 0.620 146 A CB -0.606 18.395 19.000 0.002 0.000 0.822 146 A HN 0.471 nan 8.150 nan 0.000 0.443 147 L N -0.882 120.345 121.223 0.007 0.000 2.027 147 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 147 L C 3.126 180.000 176.870 0.007 0.000 1.074 147 L CA 0.996 55.841 54.840 0.008 0.000 0.745 147 L CB -0.631 41.432 42.059 0.007 0.000 0.898 147 L HN 0.431 nan 8.230 nan 0.000 0.433 148 A N -0.146 122.677 122.820 0.005 0.000 1.908 148 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 148 A C 2.359 179.946 177.584 0.006 0.000 1.181 148 A CA 2.481 54.521 52.037 0.004 0.000 0.627 148 A CB -0.949 18.053 19.000 0.004 0.000 0.818 148 A HN 0.415 nan 8.150 nan 0.000 0.445 149 T N 0.150 114.708 114.554 0.007 0.000 2.857 149 T HA 0.076 4.426 4.350 -0.000 0.000 0.266 149 T C 2.225 176.932 174.700 0.011 0.000 1.048 149 T CA 1.333 63.438 62.100 0.009 0.000 1.139 149 T CB -0.427 68.445 68.868 0.008 0.000 0.874 149 T HN 0.595 nan 8.240 nan 0.000 0.455 150 A N 1.455 124.283 122.820 0.012 0.000 1.908 150 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 150 A C 2.302 179.893 177.584 0.012 0.000 1.181 150 A CA 1.230 53.276 52.037 0.015 0.000 0.627 150 A CB -0.886 18.125 19.000 0.019 0.000 0.818 150 A HN 0.464 nan 8.150 nan 0.000 0.445 151 L N -0.901 120.326 121.223 0.007 0.000 2.056 151 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 151 L C 2.819 179.690 176.870 0.002 0.000 1.078 151 L CA 1.722 56.562 54.840 0.000 0.000 0.749 151 L CB -0.944 41.113 42.059 -0.004 0.000 0.901 151 L HN 0.353 nan 8.230 nan 0.000 0.433 152 T N 0.437 114.996 114.554 0.008 0.000 2.684 152 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 152 T C 1.960 176.674 174.700 0.023 0.000 1.036 152 T CA 1.397 63.505 62.100 0.014 0.000 1.148 152 T CB -0.296 68.579 68.868 0.013 0.000 0.863 152 T HN 0.186 nan 8.240 nan 0.000 0.436 153 L N 0.331 121.567 121.223 0.022 0.000 2.046 153 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 153 L C 2.894 179.790 176.870 0.042 0.000 1.077 153 L CA 1.222 56.080 54.840 0.029 0.000 0.747 153 L CB -0.491 41.583 42.059 0.024 0.000 0.896 153 L HN 0.148 nan 8.230 nan 0.000 0.432 154 R N 0.439 120.959 120.500 0.032 0.000 2.091 154 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 154 R C 2.112 178.448 176.300 0.060 0.000 1.136 154 R CA 1.789 57.910 56.100 0.035 0.000 0.959 154 R CB -0.093 30.206 30.300 -0.000 0.000 0.856 154 R HN 0.454 nan 8.270 nan 0.000 0.437 155 E N 0.126 120.350 120.200 0.040 0.000 2.072 155 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 155 E C 2.065 178.791 176.600 0.211 0.000 0.985 155 E CA 1.154 57.603 56.400 0.080 0.000 0.801 155 E CB -0.025 29.697 29.700 0.036 0.000 0.750 155 E HN 0.367 nan 8.360 nan 0.000 0.452 156 L N 0.404 121.697 121.223 0.117 0.000 2.217 156 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 156 L C 1.491 178.401 176.870 0.067 0.000 1.107 156 L CA 0.565 55.454 54.840 0.082 0.000 0.783 156 L CB -0.100 41.986 42.059 0.045 0.000 0.919 156 L HN -0.049 nan 8.230 nan 0.000 0.442 157 R N -0.137 120.420 120.500 0.095 0.000 2.574 157 R HA 0.471 4.811 4.340 -0.000 0.000 0.266 157 R C 0.211 176.538 176.300 0.044 0.000 1.157 157 R CA -0.321 55.815 56.100 0.060 0.000 1.187 157 R CB 0.302 30.639 30.300 0.061 0.000 1.179 157 R HN 0.025 nan 8.270 nan 0.000 0.600 158 A N 2.030 124.850 122.820 -0.000 0.000 2.491 158 A HA 0.161 4.481 4.320 -0.000 0.000 0.261 158 A C -0.334 177.255 177.584 0.010 0.000 1.101 158 A CA 0.274 52.272 52.037 -0.064 0.000 0.772 158 A CB -0.458 18.523 19.000 -0.032 0.000 1.043 158 A HN 0.852 nan 8.150 nan 0.000 0.501 159 H N -0.322 118.748 119.070 0.000 0.000 2.948 159 H HA 0.778 5.334 4.556 -0.000 0.000 0.315 159 H C -1.029 174.299 175.328 -0.000 0.000 1.360 159 H CA -0.636 55.412 56.048 -0.000 0.000 1.125 159 H CB 0.957 30.719 29.762 0.000 0.000 1.844 159 H HN 0.477 nan 8.280 nan 0.000 0.529 160 S N 0.000 115.813 115.700 0.188 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.266 58.200 0.110 0.000 1.107 160 S CB 0.000 63.228 63.200 0.047 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517