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 2c9b_1_H 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 0.000 177.583 177.584 -0.001 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 15 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 16 S N 0.971 116.670 115.700 -0.002 0.000 2.423 16 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 16 S C 1.529 176.129 174.600 0.001 0.000 1.014 16 S CA 1.772 59.972 58.200 0.000 0.000 0.965 16 S CB -0.219 62.981 63.200 -0.001 0.000 0.785 16 S HN 2.005 nan 8.310 nan 0.000 0.495 17 G N 0.587 109.384 108.800 -0.004 0.000 3.088 17 G HA2 0.317 4.277 3.960 -0.000 0.000 0.212 17 G HA3 0.317 4.277 3.960 -0.000 0.000 0.212 17 G C 0.169 175.068 174.900 -0.001 0.000 1.173 17 G CA 0.032 45.129 45.100 -0.006 0.000 0.779 17 G HN 0.449 nan 8.290 nan 0.000 0.540 18 V N 0.502 120.420 119.914 0.007 0.000 2.567 18 V HA 0.546 4.666 4.120 -0.000 0.000 0.289 18 V C -0.315 175.800 176.094 0.035 0.000 1.049 18 V CA -1.117 61.193 62.300 0.017 0.000 0.969 18 V CB 1.208 33.040 31.823 0.016 0.000 0.995 18 V HN 0.299 nan 8.190 nan 0.000 0.471 19 R N 5.313 125.845 120.500 0.053 0.000 2.229 19 R HA 0.580 4.920 4.340 -0.000 0.000 0.332 19 R C -1.206 175.213 176.300 0.198 0.000 0.989 19 R CA -0.528 55.639 56.100 0.111 0.000 0.842 19 R CB 1.412 31.736 30.300 0.040 0.000 1.119 19 R HN 0.562 nan 8.270 nan 0.000 0.456 20 L N 2.383 123.722 121.223 0.193 0.000 2.341 20 L HA 0.715 5.055 4.340 -0.000 0.000 0.278 20 L C -1.115 175.718 176.870 -0.063 0.000 1.005 20 L CA -0.311 54.572 54.840 0.073 0.000 0.818 20 L CB 1.884 43.961 42.059 0.030 0.000 1.259 20 L HN 0.751 nan 8.230 nan 0.000 0.418 21 A N 6.238 128.901 122.820 -0.262 0.000 2.371 21 A HA 0.837 5.157 4.320 -0.000 0.000 0.311 21 A C -0.983 176.486 177.584 -0.192 0.000 1.068 21 A CA -0.570 51.220 52.037 -0.412 0.000 0.744 21 A CB 1.095 19.577 19.000 -0.864 0.000 1.239 21 A HN 0.805 nan 8.150 nan 0.000 0.435 22 I N 0.110 120.600 120.570 -0.133 0.000 2.466 22 I HA 0.766 4.936 4.170 -0.000 0.000 0.289 22 I C -1.150 174.933 176.117 -0.058 0.000 1.026 22 I CA -1.054 60.202 61.300 -0.073 0.000 1.078 22 I CB 1.686 39.661 38.000 -0.043 0.000 1.249 22 I HN 0.367 nan 8.210 nan 0.000 0.429 23 V N 5.924 125.813 119.914 -0.042 0.000 2.417 23 V HA 0.905 5.025 4.120 -0.000 0.000 0.291 23 V C -0.122 175.967 176.094 -0.008 0.000 1.024 23 V CA -0.040 62.245 62.300 -0.025 0.000 0.861 23 V CB 1.460 33.268 31.823 -0.025 0.000 0.985 23 V HN 1.029 nan 8.190 nan 0.000 0.436 24 A N 4.813 127.635 122.820 0.003 0.000 2.371 24 A HA 0.828 5.147 4.320 -0.000 0.000 0.311 24 A C 0.011 177.614 177.584 0.032 0.000 1.068 24 A CA -0.491 51.556 52.037 0.018 0.000 0.744 24 A CB 1.810 20.821 19.000 0.019 0.000 1.239 24 A HN 0.842 nan 8.150 nan 0.000 0.435 25 S N 0.227 115.955 115.700 0.047 0.000 2.617 25 S HA 0.406 4.876 4.470 -0.000 0.000 0.259 25 S C 1.187 175.840 174.600 0.088 0.000 1.301 25 S CA 0.296 58.541 58.200 0.074 0.000 0.984 25 S CB 0.790 64.045 63.200 0.091 0.000 0.954 25 S HN 1.180 nan 8.310 nan 0.000 0.572 26 S N -0.995 114.773 115.700 0.112 0.000 2.847 26 S HA 0.108 4.578 4.470 -0.000 0.000 0.254 26 S C 1.017 175.665 174.600 0.080 0.000 1.039 26 S CA -0.631 57.618 58.200 0.082 0.000 1.113 26 S CB -0.248 62.977 63.200 0.042 0.000 1.092 26 S HN 0.828 nan 8.310 nan 0.000 0.620 27 W N 3.514 124.771 121.300 -0.071 0.000 2.318 27 W HA -0.114 4.546 4.660 -0.000 0.000 0.313 27 W C 0.057 176.398 176.519 -0.297 0.000 1.221 27 W CA 1.324 58.554 57.345 -0.192 0.000 1.266 27 W CB -0.214 29.100 29.460 -0.243 0.000 1.150 27 W HN 0.408 nan 8.180 nan 0.000 0.496 28 H N -0.408 118.786 119.070 0.207 0.000 2.423 28 H HA 0.184 4.739 4.556 -0.000 0.000 0.227 28 H C 1.671 177.027 175.328 0.045 0.000 1.596 28 H CA 0.330 56.436 56.048 0.095 0.000 1.207 28 H CB -0.264 29.592 29.762 0.157 0.000 1.595 28 H HN 0.127 nan 8.280 nan 0.000 0.534 29 G N 2.078 110.915 108.800 0.062 0.000 3.376 29 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.310 29 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.310 29 G C 1.730 176.663 174.900 0.055 0.000 1.137 29 G CA 1.597 46.720 45.100 0.038 0.000 1.061 29 G HN 0.450 nan 8.290 nan 0.000 1.152 30 K N 0.391 120.822 120.400 0.052 0.000 2.044 30 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 30 K C 2.752 179.381 176.600 0.049 0.000 1.049 30 K CA 1.823 58.135 56.287 0.041 0.000 0.927 30 K CB -0.306 32.213 32.500 0.032 0.000 0.713 30 K HN 0.555 nan 8.250 nan 0.000 0.443 31 I N 0.762 121.374 120.570 0.070 0.000 2.493 31 I HA -0.300 3.869 4.170 -0.000 0.000 0.254 31 I C 2.412 178.570 176.117 0.068 0.000 1.160 31 I CA 0.632 61.971 61.300 0.065 0.000 1.445 31 I CB -0.361 37.682 38.000 0.072 0.000 1.086 31 I HN 0.269 nan 8.210 nan 0.000 0.433 32 C N 0.837 120.187 119.300 0.083 0.000 2.440 32 C HA -0.112 4.348 4.460 -0.000 0.000 0.278 32 C C 2.373 177.390 174.990 0.045 0.000 1.295 32 C CA 0.441 59.501 59.018 0.070 0.000 1.738 32 C CB -0.973 26.814 27.740 0.078 0.000 1.987 32 C HN 0.519 nan 8.230 nan 0.000 0.492 33 D N 1.487 121.910 120.400 0.039 0.000 2.178 33 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 33 D C 2.262 178.576 176.300 0.022 0.000 0.974 33 D CA 1.610 55.626 54.000 0.026 0.000 0.841 33 D CB -0.477 40.336 40.800 0.022 0.000 0.953 33 D HN 0.529 nan 8.370 nan 0.000 0.478 34 A N 0.718 123.553 122.820 0.025 0.000 1.898 34 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 34 A C 2.374 179.969 177.584 0.019 0.000 1.181 34 A CA 0.711 52.760 52.037 0.020 0.000 0.620 34 A CB -0.757 18.255 19.000 0.020 0.000 0.819 34 A HN 0.158 nan 8.150 nan 0.000 0.442 35 L N -1.120 120.118 121.223 0.025 0.000 2.012 35 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 35 L C 2.558 179.438 176.870 0.017 0.000 1.073 35 L CA 1.447 56.300 54.840 0.022 0.000 0.748 35 L CB -0.513 41.563 42.059 0.030 0.000 0.891 35 L HN 0.442 nan 8.230 nan 0.000 0.431 36 L N -0.208 121.025 121.223 0.018 0.000 2.131 36 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 36 L C 2.012 178.887 176.870 0.009 0.000 1.092 36 L CA 1.717 56.564 54.840 0.012 0.000 0.759 36 L CB -0.426 41.641 42.059 0.013 0.000 0.903 36 L HN 0.220 nan 8.230 nan 0.000 0.435 37 D N -0.978 119.428 120.400 0.011 0.000 2.097 37 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 37 D C 2.164 178.469 176.300 0.007 0.000 0.989 37 D CA 1.399 55.405 54.000 0.009 0.000 0.827 37 D CB -0.366 40.440 40.800 0.010 0.000 0.966 37 D HN 0.371 nan 8.370 nan 0.000 0.456 38 G N 0.057 108.862 108.800 0.008 0.000 2.422 38 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 38 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 38 G C 1.681 176.584 174.900 0.005 0.000 1.146 38 G CA 1.174 46.278 45.100 0.007 0.000 0.769 38 G HN 0.420 nan 8.290 nan 0.000 0.547 39 A N 0.861 123.684 122.820 0.005 0.000 1.877 39 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 39 A C 2.435 180.020 177.584 0.002 0.000 1.186 39 A CA 1.591 53.630 52.037 0.002 0.000 0.620 39 A CB -0.421 18.579 19.000 0.000 0.000 0.822 39 A HN 0.329 nan 8.150 nan 0.000 0.443 40 R N -0.598 119.904 120.500 0.003 0.000 2.096 40 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 40 R C 2.293 178.595 176.300 0.004 0.000 1.127 40 R CA 1.590 57.692 56.100 0.003 0.000 0.968 40 R CB -0.259 30.043 30.300 0.004 0.000 0.861 40 R HN 0.508 nan 8.270 nan 0.000 0.440 41 K N 0.275 120.677 120.400 0.004 0.000 2.057 41 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 41 K C 2.016 178.619 176.600 0.004 0.000 1.050 41 K CA 1.123 57.413 56.287 0.004 0.000 0.935 41 K CB 0.107 32.609 32.500 0.004 0.000 0.715 41 K HN -0.006 nan 8.250 nan 0.000 0.439 42 V N 1.028 120.944 119.914 0.004 0.000 2.307 42 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 42 V C 2.306 178.402 176.094 0.004 0.000 1.045 42 V CA 1.897 64.198 62.300 0.003 0.000 1.024 42 V CB -0.608 31.217 31.823 0.003 0.000 0.651 42 V HN 0.376 nan 8.190 nan 0.000 0.449 43 A N 0.328 123.150 122.820 0.004 0.000 1.892 43 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 43 A C 2.432 180.020 177.584 0.006 0.000 1.188 43 A CA 2.545 54.585 52.037 0.005 0.000 0.631 43 A CB -0.940 18.063 19.000 0.005 0.000 0.822 43 A HN 0.599 nan 8.150 nan 0.000 0.447 44 A N -0.806 122.017 122.820 0.005 0.000 1.933 44 A HA 0.138 4.457 4.320 -0.000 0.000 0.218 44 A C 2.390 179.976 177.584 0.004 0.000 1.175 44 A CA 1.895 53.935 52.037 0.005 0.000 0.628 44 A CB -1.306 17.697 19.000 0.005 0.000 0.814 44 A HN 0.810 nan 8.150 nan 0.000 0.444 45 G N -1.512 107.291 108.800 0.004 0.000 2.443 45 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 45 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 45 G C 1.123 176.024 174.900 0.003 0.000 1.131 45 G CA 1.265 46.367 45.100 0.003 0.000 0.775 45 G HN 0.522 nan 8.290 nan 0.000 0.547 46 C N 0.725 120.027 119.300 0.003 0.000 2.614 46 C HA 0.556 5.016 4.460 -0.000 0.000 0.299 46 C C 1.858 176.850 174.990 0.003 0.000 1.293 46 C CA -0.220 58.800 59.018 0.003 0.000 1.713 46 C CB -1.016 26.726 27.740 0.003 0.000 1.890 46 C HN 0.765 nan 8.230 nan 0.000 0.602 47 G N 1.056 109.859 108.800 0.004 0.000 2.142 47 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.225 47 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.225 47 G C -0.279 174.625 174.900 0.006 0.000 1.015 47 G CA -0.296 44.806 45.100 0.004 0.000 0.716 47 G HN 0.536 nan 8.290 nan 0.000 0.508 48 L N 1.180 122.408 121.223 0.008 0.000 2.366 48 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 48 L C -0.690 176.187 176.870 0.012 0.000 1.010 48 L CA -0.970 53.877 54.840 0.012 0.000 0.879 48 L CB 1.126 43.194 42.059 0.015 0.000 1.228 48 L HN 0.022 nan 8.230 nan 0.000 0.439 49 D N 2.039 122.446 120.400 0.011 0.000 2.302 49 D HA 0.149 4.788 4.640 -0.000 0.000 0.248 49 D C 0.151 176.460 176.300 0.015 0.000 1.094 49 D CA -0.056 53.951 54.000 0.011 0.000 0.897 49 D CB 0.690 41.496 40.800 0.009 0.000 1.200 49 D HN 0.346 nan 8.370 nan 0.000 0.429 50 D N 1.227 121.635 120.400 0.015 0.000 2.956 50 D HA -0.108 4.532 4.640 -0.000 0.000 0.240 50 D C -2.099 174.218 176.300 0.029 0.000 1.141 50 D CA -0.215 53.797 54.000 0.019 0.000 0.820 50 D CB -0.186 40.625 40.800 0.019 0.000 0.988 50 D HN 0.258 nan 8.370 nan 0.000 0.417 51 P HA 0.174 nan 4.420 nan 0.000 0.274 51 P C -0.330 176.981 177.300 0.019 0.000 1.246 51 P CA -0.273 62.845 63.100 0.029 0.000 0.795 51 P CB 0.514 32.218 31.700 0.006 0.000 1.006 52 T N 0.658 115.218 114.554 0.010 0.000 2.752 52 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 52 T C 0.180 174.842 174.700 -0.064 0.000 0.923 52 T CA -0.147 61.944 62.100 -0.015 0.000 1.112 52 T CB -0.168 68.684 68.868 -0.025 0.000 0.884 52 T HN 0.097 nan 8.240 nan 0.000 0.525 53 V N 5.122 125.019 119.914 -0.027 0.000 2.384 53 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 53 V C -0.009 176.074 176.094 -0.018 0.000 1.020 53 V CA -0.696 61.588 62.300 -0.026 0.000 0.850 53 V CB 1.589 33.405 31.823 -0.011 0.000 0.987 53 V HN 0.655 nan 8.190 nan 0.000 0.436 54 V N 5.502 125.402 119.914 -0.023 0.000 2.735 54 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 54 V C -0.318 175.773 176.094 -0.004 0.000 1.061 54 V CA -0.930 61.363 62.300 -0.012 0.000 0.913 54 V CB 2.381 34.194 31.823 -0.016 0.000 1.005 54 V HN 0.761 nan 8.190 nan 0.000 0.428 55 R N 2.361 122.864 120.500 0.005 0.000 2.664 55 R HA 0.834 5.174 4.340 -0.000 0.000 0.286 55 R C -0.823 175.488 176.300 0.018 0.000 0.967 55 R CA -0.487 55.621 56.100 0.013 0.000 0.933 55 R CB 2.107 32.416 30.300 0.015 0.000 1.146 55 R HN 0.672 nan 8.270 nan 0.000 0.468 56 V N -0.577 119.353 119.914 0.027 0.000 3.102 56 V HA 0.404 4.524 4.120 -0.000 0.000 0.312 56 V C 0.783 176.912 176.094 0.059 0.000 1.135 56 V CA -0.983 61.339 62.300 0.036 0.000 1.022 56 V CB 1.980 33.820 31.823 0.028 0.000 1.056 56 V HN 0.722 nan 8.190 nan 0.000 0.436 57 L N 1.573 122.841 121.223 0.075 0.000 2.127 57 L HA 0.630 4.970 4.340 -0.000 0.000 0.203 57 L C 1.069 178.063 176.870 0.207 0.000 1.080 57 L CA 1.913 56.828 54.840 0.124 0.000 0.768 57 L CB -0.110 42.021 42.059 0.120 0.000 0.924 57 L HN 1.026 nan 8.230 nan 0.000 0.444 58 G N -2.882 106.001 108.800 0.139 0.000 2.714 58 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 58 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 58 G C 0.230 175.129 174.900 -0.001 0.000 1.308 58 G CA -0.074 45.072 45.100 0.076 0.000 0.964 58 G HN 0.148 nan 8.290 nan 0.000 0.484 59 A N -0.436 122.339 122.820 -0.076 0.000 2.014 59 A HA 0.131 4.450 4.320 -0.000 0.000 0.218 59 A C 2.107 179.648 177.584 -0.073 0.000 1.163 59 A CA 0.847 52.840 52.037 -0.074 0.000 0.652 59 A CB -0.382 18.550 19.000 -0.114 0.000 0.808 59 A HN 0.544 nan 8.150 nan 0.000 0.449 60 I N -0.543 119.976 120.570 -0.084 0.000 2.676 60 I HA -0.150 4.019 4.170 -0.000 0.000 0.259 60 I C 1.700 177.797 176.117 -0.033 0.000 1.194 60 I CA 0.985 62.247 61.300 -0.063 0.000 1.473 60 I CB -0.191 37.770 38.000 -0.064 0.000 1.096 60 I HN 0.222 nan 8.210 nan 0.000 0.443 61 E N 0.631 120.819 120.200 -0.020 0.000 2.478 61 E HA 0.047 4.396 4.350 -0.000 0.000 0.194 61 E C 1.974 178.571 176.600 -0.005 0.000 1.045 61 E CA 0.285 56.683 56.400 -0.004 0.000 0.868 61 E CB -0.017 29.690 29.700 0.012 0.000 0.885 61 E HN 0.440 nan 8.360 nan 0.000 0.505 62 I N 1.179 121.741 120.570 -0.012 0.000 2.142 62 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 62 I C -0.760 175.349 176.117 -0.013 0.000 1.078 62 I CA 1.095 62.388 61.300 -0.012 0.000 1.343 62 I CB -1.148 36.842 38.000 -0.017 0.000 1.046 62 I HN 0.104 nan 8.210 nan 0.000 0.405 63 P HA -0.169 nan 4.420 nan 0.000 0.215 63 P C 1.979 179.274 177.300 -0.008 0.000 1.153 63 P CA 1.196 64.288 63.100 -0.014 0.000 0.853 63 P CB 0.015 31.705 31.700 -0.017 0.000 0.788 64 V N -0.588 119.322 119.914 -0.006 0.000 2.515 64 V HA -0.157 3.962 4.120 -0.000 0.000 0.250 64 V C 2.145 178.240 176.094 0.002 0.000 1.058 64 V CA 1.637 63.936 62.300 -0.001 0.000 1.064 64 V CB -0.678 31.145 31.823 -0.000 0.000 0.675 64 V HN -0.088 nan 8.190 nan 0.000 0.461 65 V N 0.141 120.055 119.914 0.000 0.000 2.488 65 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 65 V C 2.694 178.787 176.094 -0.002 0.000 1.046 65 V CA 1.589 63.889 62.300 0.001 0.000 1.053 65 V CB -0.902 30.920 31.823 -0.000 0.000 0.679 65 V HN 0.582 nan 8.190 nan 0.000 0.458 66 A N -0.633 122.183 122.820 -0.006 0.000 1.972 66 A HA -0.282 4.037 4.320 -0.000 0.000 0.219 66 A C 2.244 179.830 177.584 0.003 0.000 1.169 66 A CA 1.936 53.968 52.037 -0.009 0.000 0.635 66 A CB -0.488 18.505 19.000 -0.012 0.000 0.810 66 A HN 0.579 nan 8.150 nan 0.000 0.446 67 Q N -0.743 119.059 119.800 0.005 0.000 2.124 67 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 67 Q C 1.864 177.875 176.000 0.018 0.000 0.977 67 Q CA 1.477 57.285 55.803 0.010 0.000 0.850 67 Q CB -0.089 28.653 28.738 0.006 0.000 0.901 67 Q HN 0.645 nan 8.270 nan 0.000 0.429 68 E N 0.350 120.561 120.200 0.019 0.000 2.072 68 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 68 E C 2.129 178.760 176.600 0.051 0.000 0.982 68 E CA 0.733 57.151 56.400 0.029 0.000 0.803 68 E CB -0.083 29.632 29.700 0.025 0.000 0.755 68 E HN 0.414 nan 8.360 nan 0.000 0.453 69 L N 0.393 121.644 121.223 0.048 0.000 2.201 69 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 69 L C 2.360 179.318 176.870 0.147 0.000 1.105 69 L CA 0.784 55.675 54.840 0.085 0.000 0.775 69 L CB -0.344 41.702 42.059 -0.023 0.000 0.913 69 L HN 0.030 nan 8.230 nan 0.000 0.440 70 A N 0.078 122.947 122.820 0.081 0.000 2.119 70 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 70 A C 2.239 179.867 177.584 0.073 0.000 1.153 70 A CA 0.805 52.888 52.037 0.078 0.000 0.692 70 A CB -0.361 18.664 19.000 0.041 0.000 0.799 70 A HN 0.363 nan 8.150 nan 0.000 0.458 71 R N -1.008 119.531 120.500 0.066 0.000 2.276 71 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 71 R C 0.978 177.289 176.300 0.019 0.000 1.017 71 R CA 0.951 57.073 56.100 0.037 0.000 1.010 71 R CB -0.026 30.291 30.300 0.028 0.000 0.900 71 R HN 0.410 nan 8.270 nan 0.000 0.469 72 N N -0.369 118.351 118.700 0.034 0.000 2.118 72 N HA 0.043 4.782 4.740 -0.000 0.000 0.226 72 N C -1.116 174.199 175.510 -0.326 0.000 1.305 72 N CA 0.097 53.081 53.050 -0.109 0.000 0.890 72 N CB 0.612 39.028 38.487 -0.118 0.000 1.118 72 N HN 0.123 nan 8.380 nan 0.000 0.511 73 H N -1.361 117.711 119.070 0.003 0.000 2.928 73 H HA 0.303 4.859 4.556 -0.000 0.000 0.371 73 H C -0.571 174.759 175.328 0.002 0.000 1.186 73 H CA -0.764 55.285 56.048 0.002 0.000 1.134 73 H CB 1.475 31.238 29.762 0.002 0.000 1.824 73 H HN 0.014 nan 8.280 nan 0.000 0.554 74 D N -0.238 120.237 120.400 0.125 0.000 2.424 74 D HA 0.475 5.115 4.640 -0.000 0.000 0.220 74 D C -0.385 175.952 176.300 0.061 0.000 1.150 74 D CA -0.273 53.768 54.000 0.070 0.000 0.831 74 D CB 0.765 41.587 40.800 0.038 0.000 0.981 74 D HN 0.582 nan 8.370 nan 0.000 0.500 75 A N -0.053 122.813 122.820 0.076 0.000 2.547 75 A HA 0.564 4.884 4.320 -0.000 0.000 0.298 75 A C -1.555 176.034 177.584 0.009 0.000 1.062 75 A CA -0.756 51.303 52.037 0.036 0.000 0.748 75 A CB 1.291 20.307 19.000 0.026 0.000 1.288 75 A HN 0.050 nan 8.150 nan 0.000 0.396 76 V N 2.030 121.940 119.914 -0.007 0.000 2.540 76 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 76 V C -0.343 175.734 176.094 -0.027 0.000 1.035 76 V CA -0.694 61.585 62.300 -0.035 0.000 0.873 76 V CB 1.721 33.526 31.823 -0.031 0.000 0.992 76 V HN 0.755 nan 8.190 nan 0.000 0.428 77 V N 3.504 123.397 119.914 -0.036 0.000 2.384 77 V HA 0.779 4.899 4.120 -0.000 0.000 0.287 77 V C 0.372 176.453 176.094 -0.023 0.000 1.020 77 V CA -0.525 61.761 62.300 -0.023 0.000 0.850 77 V CB 1.646 33.458 31.823 -0.019 0.000 0.987 77 V HN 1.011 nan 8.190 nan 0.000 0.436 78 A N 6.578 129.389 122.820 -0.016 0.000 2.292 78 A HA 0.906 5.226 4.320 -0.000 0.000 0.319 78 A C -0.801 176.781 177.584 -0.004 0.000 1.206 78 A CA -0.409 51.620 52.037 -0.012 0.000 0.835 78 A CB 0.530 19.521 19.000 -0.015 0.000 1.164 78 A HN 0.807 nan 8.150 nan 0.000 0.505 79 L N 2.120 123.345 121.223 0.003 0.000 2.408 79 L HA 0.864 5.204 4.340 -0.000 0.000 0.268 79 L C 0.388 177.276 176.870 0.029 0.000 0.986 79 L CA -0.405 54.444 54.840 0.015 0.000 0.820 79 L CB 2.587 44.656 42.059 0.016 0.000 1.303 79 L HN 1.000 nan 8.230 nan 0.000 0.411 80 G N 1.298 110.124 108.800 0.042 0.000 2.349 80 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 80 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 80 G C -2.192 172.764 174.900 0.094 0.000 1.380 80 G CA -0.502 44.640 45.100 0.071 0.000 0.811 80 G HN 0.302 nan 8.290 nan 0.000 0.519 81 V N -0.319 119.690 119.914 0.159 0.000 2.638 81 V HA 0.699 4.819 4.120 -0.000 0.000 0.306 81 V C -0.507 175.753 176.094 0.275 0.000 1.052 81 V CA -0.748 61.682 62.300 0.216 0.000 0.885 81 V CB 1.747 33.742 31.823 0.287 0.000 0.999 81 V HN 0.796 nan 8.190 nan 0.000 0.424 82 V N 6.019 126.051 119.914 0.196 0.000 2.380 82 V HA 0.524 4.643 4.120 -0.000 0.000 0.286 82 V C -0.389 175.896 176.094 0.318 0.000 1.015 82 V CA -0.259 62.158 62.300 0.195 0.000 0.834 82 V CB 1.537 33.359 31.823 -0.002 0.000 1.009 82 V HN 0.715 nan 8.190 nan 0.000 0.428 83 I N 4.165 124.936 120.570 0.335 0.000 2.412 83 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 83 I C 0.527 176.774 176.117 0.216 0.000 0.987 83 I CA -0.632 60.782 61.300 0.191 0.000 1.180 83 I CB 1.569 39.560 38.000 -0.015 0.000 1.340 83 I HN 0.556 nan 8.210 nan 0.000 0.455 84 R N 4.295 124.754 120.500 -0.068 0.000 2.442 84 R HA 0.400 4.740 4.340 -0.000 0.000 0.291 84 R C 0.151 176.429 176.300 -0.036 0.000 1.069 84 R CA 0.052 56.015 56.100 -0.227 0.000 1.022 84 R CB 0.680 30.517 30.300 -0.771 0.000 0.976 84 R HN 0.882 nan 8.270 nan 0.000 0.443 85 G N 2.028 110.867 108.800 0.066 0.000 2.857 85 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 85 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 85 G C -0.175 174.755 174.900 0.051 0.000 1.357 85 G CA -0.426 44.722 45.100 0.081 0.000 1.033 85 G HN 0.669 nan 8.290 nan 0.000 0.571 86 Q N -0.802 119.036 119.800 0.064 0.000 2.389 86 Q HA 0.134 4.474 4.340 -0.000 0.000 0.204 86 Q C 1.264 177.303 176.000 0.065 0.000 0.944 86 Q CA 0.836 56.668 55.803 0.048 0.000 0.908 86 Q CB 0.310 29.073 28.738 0.041 0.000 1.002 86 Q HN 0.587 nan 8.270 nan 0.000 0.493 87 T N -2.986 111.628 114.554 0.100 0.000 2.943 87 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 87 T C -2.239 172.566 174.700 0.174 0.000 1.015 87 T CA -2.276 59.899 62.100 0.125 0.000 1.042 87 T CB 1.297 70.240 68.868 0.126 0.000 1.055 87 T HN -0.229 nan 8.240 nan 0.000 0.500 88 P HA 0.057 nan 4.420 nan 0.000 0.259 88 P C 0.698 178.183 177.300 0.308 0.000 1.307 88 P CA 0.411 63.640 63.100 0.215 0.000 0.768 88 P CB -0.357 31.484 31.700 0.235 0.000 1.199 89 H N -1.124 118.076 119.070 0.216 0.000 2.457 89 H HA -0.118 4.438 4.556 -0.000 0.000 0.294 89 H C 1.616 177.038 175.328 0.157 0.000 1.064 89 H CA 0.950 57.125 56.048 0.212 0.000 1.330 89 H CB -0.686 29.151 29.762 0.125 0.000 1.395 89 H HN 0.084 nan 8.280 nan 0.000 0.541 90 F N 1.172 121.098 119.950 -0.040 0.000 2.091 90 F HA -0.237 4.290 4.527 0.000 0.000 0.299 90 F C 1.770 177.452 175.800 -0.195 0.000 1.103 90 F CA 2.222 60.149 58.000 -0.123 0.000 1.228 90 F CB -0.419 38.548 39.000 -0.055 0.000 0.984 90 F HN 0.179 nan 8.300 nan 0.000 0.477 91 D N -1.084 119.179 120.400 -0.229 0.000 2.144 91 D HA -0.205 4.434 4.640 -0.000 0.000 0.199 91 D C 1.893 177.854 176.300 -0.566 0.000 0.984 91 D CA 1.797 55.512 54.000 -0.476 0.000 0.834 91 D CB -0.396 40.079 40.800 -0.542 0.000 0.955 91 D HN 0.431 nan 8.370 nan 0.000 0.465 92 Y N -0.459 119.703 120.300 -0.230 0.000 2.475 92 Y HA 0.046 4.596 4.550 -0.001 0.000 0.289 92 Y C 2.229 177.959 175.900 -0.283 0.000 1.121 92 Y CA 0.077 58.053 58.100 -0.206 0.000 1.257 92 Y CB -0.275 38.115 38.460 -0.117 0.000 1.026 92 Y HN -0.135 nan 8.280 nan 0.000 0.555 93 V N -1.728 117.993 119.914 -0.322 0.000 2.379 93 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 93 V C 2.131 178.044 176.094 -0.301 0.000 1.044 93 V CA 1.606 63.700 62.300 -0.342 0.000 1.036 93 V CB -0.837 30.712 31.823 -0.458 0.000 0.664 93 V HN 0.484 nan 8.190 nan 0.000 0.453 94 C N -0.060 118.995 119.300 -0.408 0.000 2.446 94 C HA -0.092 4.368 4.460 -0.000 0.000 0.279 94 C C 2.466 177.314 174.990 -0.236 0.000 1.366 94 C CA 0.437 59.237 59.018 -0.364 0.000 1.763 94 C CB -0.970 26.446 27.740 -0.540 0.000 1.929 94 C HN 0.576 nan 8.230 nan 0.000 0.509 95 D N 1.277 121.551 120.400 -0.210 0.000 2.084 95 D HA -0.074 4.566 4.640 -0.000 0.000 0.194 95 D C 2.354 178.607 176.300 -0.079 0.000 0.990 95 D CA 1.810 55.738 54.000 -0.120 0.000 0.826 95 D CB -0.556 40.205 40.800 -0.065 0.000 0.971 95 D HN 0.428 nan 8.370 nan 0.000 0.453 96 A N 0.494 123.271 122.820 -0.072 0.000 1.908 96 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 96 A C 2.534 180.079 177.584 -0.065 0.000 1.181 96 A CA 1.487 53.490 52.037 -0.056 0.000 0.627 96 A CB -0.845 18.122 19.000 -0.056 0.000 0.818 96 A HN 0.158 nan 8.150 nan 0.000 0.445 97 V N -0.214 119.646 119.914 -0.090 0.000 2.295 97 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 97 V C 2.785 178.840 176.094 -0.065 0.000 1.049 97 V CA 2.549 64.801 62.300 -0.080 0.000 1.024 97 V CB -1.309 30.453 31.823 -0.101 0.000 0.648 97 V HN 0.645 nan 8.190 nan 0.000 0.447 98 T N -0.351 114.159 114.554 -0.074 0.000 2.652 98 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 98 T C 1.893 176.569 174.700 -0.041 0.000 1.039 98 T CA 1.898 63.963 62.100 -0.058 0.000 1.153 98 T CB -0.323 68.506 68.868 -0.066 0.000 0.863 98 T HN 0.557 nan 8.240 nan 0.000 0.428 99 Q N 0.212 119.989 119.800 -0.039 0.000 2.167 99 Q HA 0.045 4.384 4.340 -0.000 0.000 0.202 99 Q C 2.726 178.713 176.000 -0.023 0.000 0.970 99 Q CA 1.128 56.915 55.803 -0.027 0.000 0.855 99 Q CB -0.322 28.403 28.738 -0.021 0.000 0.911 99 Q HN 0.607 nan 8.270 nan 0.000 0.438 100 G N 0.899 109.682 108.800 -0.027 0.000 2.404 100 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 100 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 100 G C 1.384 176.272 174.900 -0.020 0.000 1.189 100 G CA 0.248 45.334 45.100 -0.023 0.000 0.789 100 G HN 0.149 nan 8.290 nan 0.000 0.533 101 L N 0.717 121.925 121.223 -0.024 0.000 2.141 101 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 101 L C 3.084 179.945 176.870 -0.015 0.000 1.094 101 L CA 1.328 56.156 54.840 -0.019 0.000 0.763 101 L CB -0.677 41.368 42.059 -0.023 0.000 0.908 101 L HN 0.177 nan 8.230 nan 0.000 0.437 102 T N -0.903 113.641 114.554 -0.017 0.000 2.821 102 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 102 T C 2.022 176.716 174.700 -0.009 0.000 1.046 102 T CA 1.085 63.177 62.100 -0.013 0.000 1.139 102 T CB -0.128 68.731 68.868 -0.015 0.000 0.871 102 T HN 0.279 nan 8.240 nan 0.000 0.454 103 R N 0.684 121.178 120.500 -0.010 0.000 2.062 103 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 103 R C 2.352 178.650 176.300 -0.004 0.000 1.128 103 R CA 1.081 57.177 56.100 -0.007 0.000 0.960 103 R CB -0.541 29.755 30.300 -0.007 0.000 0.855 103 R HN 0.200 nan 8.270 nan 0.000 0.432 104 V N 0.608 120.519 119.914 -0.005 0.000 2.287 104 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 104 V C 2.422 178.517 176.094 0.001 0.000 1.053 104 V CA 2.191 64.490 62.300 -0.002 0.000 1.027 104 V CB -0.648 31.174 31.823 -0.003 0.000 0.646 104 V HN 0.494 nan 8.190 nan 0.000 0.447 105 S N -0.552 115.148 115.700 -0.001 0.000 2.374 105 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 105 S C 1.812 176.413 174.600 0.003 0.000 1.037 105 S CA 2.001 60.202 58.200 0.001 0.000 1.024 105 S CB -0.269 62.930 63.200 -0.002 0.000 0.861 105 S HN 0.539 nan 8.310 nan 0.000 0.456 106 L N 0.273 121.496 121.223 0.001 0.000 2.307 106 L HA 0.113 4.452 4.340 -0.000 0.000 0.211 106 L C 2.128 178.999 176.870 0.003 0.000 1.099 106 L CA 0.581 55.422 54.840 0.002 0.000 0.816 106 L CB -0.444 41.615 42.059 -0.000 0.000 0.952 106 L HN 0.175 nan 8.230 nan 0.000 0.455 107 D N 0.182 120.583 120.400 0.002 0.000 2.117 107 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 107 D C 2.139 178.443 176.300 0.006 0.000 0.987 107 D CA 1.787 55.789 54.000 0.003 0.000 0.829 107 D CB 0.063 40.864 40.800 0.003 0.000 0.961 107 D HN 0.286 nan 8.370 nan 0.000 0.460 108 S N -0.942 114.763 115.700 0.008 0.000 2.554 108 S HA 0.100 4.569 4.470 -0.000 0.000 0.226 108 S C 0.498 175.105 174.600 0.012 0.000 0.980 108 S CA 0.339 58.545 58.200 0.011 0.000 0.939 108 S CB -0.196 63.012 63.200 0.015 0.000 0.832 108 S HN 0.082 nan 8.310 nan 0.000 0.486 109 S N 0.100 115.805 115.700 0.009 0.000 3.410 109 S HA -0.157 4.313 4.470 -0.000 0.000 0.369 109 S C 0.023 174.631 174.600 0.013 0.000 0.961 109 S CA 0.830 59.035 58.200 0.010 0.000 1.248 109 S CB -2.846 60.360 63.200 0.009 0.000 0.914 109 S HN 0.647 nan 8.310 nan 0.000 0.497 110 T N 2.340 116.902 114.554 0.013 0.000 2.861 110 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 110 T C -2.975 171.733 174.700 0.012 0.000 1.003 110 T CA -1.654 60.456 62.100 0.017 0.000 0.977 110 T CB 1.996 70.878 68.868 0.023 0.000 0.996 110 T HN -0.023 nan 8.240 nan 0.000 0.448 111 P HA 0.231 nan 4.420 nan 0.000 0.270 111 P C -0.727 176.576 177.300 0.005 0.000 1.242 111 P CA -0.357 62.748 63.100 0.008 0.000 0.768 111 P CB 0.132 31.837 31.700 0.009 0.000 0.820 112 I N 2.949 123.519 120.570 0.000 0.000 2.337 112 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 112 I C 0.697 176.810 176.117 -0.007 0.000 1.041 112 I CA -1.318 59.979 61.300 -0.005 0.000 1.199 112 I CB 0.478 38.474 38.000 -0.006 0.000 1.370 112 I HN 0.269 nan 8.210 nan 0.000 0.470 113 A N 5.460 128.276 122.820 -0.007 0.000 2.440 113 A HA 0.220 4.539 4.320 -0.000 0.000 0.251 113 A C 0.314 177.892 177.584 -0.009 0.000 1.089 113 A CA -0.231 51.802 52.037 -0.007 0.000 0.779 113 A CB -0.108 18.888 19.000 -0.006 0.000 1.022 113 A HN 0.785 nan 8.150 nan 0.000 0.492 114 N N 1.483 120.178 118.700 -0.009 0.000 2.462 114 N HA 0.461 5.201 4.740 -0.000 0.000 0.242 114 N C 0.502 176.009 175.510 -0.006 0.000 1.010 114 N CA 0.193 53.237 53.050 -0.011 0.000 0.939 114 N CB 0.652 39.130 38.487 -0.015 0.000 1.127 114 N HN 0.681 nan 8.380 nan 0.000 0.509 115 G N 2.327 111.125 108.800 -0.004 0.000 4.144 115 G HA2 0.177 4.136 3.960 -0.000 0.000 0.297 115 G HA3 0.177 4.136 3.960 -0.000 0.000 0.297 115 G C -0.465 174.440 174.900 0.009 0.000 1.090 115 G CA -0.141 44.962 45.100 0.003 0.000 0.870 115 G HN 0.400 nan 8.290 nan 0.000 0.532 116 V N 2.447 122.362 119.914 0.002 0.000 2.334 116 V HA 0.293 4.413 4.120 -0.000 0.000 0.267 116 V C 0.470 176.572 176.094 0.013 0.000 1.040 116 V CA -0.609 61.694 62.300 0.006 0.000 0.866 116 V CB 0.883 32.695 31.823 -0.017 0.000 1.019 116 V HN 0.255 nan 8.190 nan 0.000 0.468 117 L N 5.062 126.305 121.223 0.035 0.000 2.453 117 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 117 L C 0.714 177.625 176.870 0.069 0.000 1.182 117 L CA 0.158 55.025 54.840 0.046 0.000 0.858 117 L CB 0.664 42.753 42.059 0.050 0.000 1.120 117 L HN 0.771 nan 8.230 nan 0.000 0.474 118 T N -1.441 113.165 114.554 0.087 0.000 3.241 118 T HA 0.416 4.766 4.350 -0.000 0.000 0.387 118 T C -0.097 174.737 174.700 0.225 0.000 1.451 118 T CA -0.768 61.440 62.100 0.181 0.000 1.363 118 T CB 0.577 69.512 68.868 0.111 0.000 1.074 118 T HN 0.670 nan 8.240 nan 0.000 0.598 119 T N 0.194 114.854 114.554 0.176 0.000 2.950 119 T HA 0.538 4.887 4.350 -0.000 0.000 0.288 119 T C 0.741 175.388 174.700 -0.088 0.000 1.035 119 T CA -0.866 61.259 62.100 0.041 0.000 1.028 119 T CB 1.603 70.477 68.868 0.009 0.000 1.109 119 T HN 0.114 nan 8.240 nan 0.000 0.514 120 N N 0.847 119.463 118.700 -0.140 0.000 2.197 120 N HA 0.094 4.833 4.740 -0.000 0.000 0.184 120 N C 1.161 176.583 175.510 -0.147 0.000 1.030 120 N CA 1.390 54.310 53.050 -0.217 0.000 0.851 120 N CB -0.433 37.951 38.487 -0.172 0.000 1.003 120 N HN 0.933 nan 8.380 nan 0.000 0.430 121 T N -2.136 112.363 114.554 -0.092 0.000 2.923 121 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 121 T C 0.958 175.619 174.700 -0.066 0.000 0.995 121 T CA -0.686 61.372 62.100 -0.069 0.000 0.985 121 T CB 2.092 70.929 68.868 -0.052 0.000 1.114 121 T HN 0.025 nan 8.240 nan 0.000 0.548 122 E N 0.049 120.211 120.200 -0.062 0.000 2.216 122 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 122 E C 1.984 178.553 176.600 -0.051 0.000 0.988 122 E CA 0.778 57.132 56.400 -0.075 0.000 0.834 122 E CB 0.078 29.738 29.700 -0.066 0.000 0.772 122 E HN 0.833 nan 8.360 nan 0.000 0.479 123 E N 0.205 120.383 120.200 -0.036 0.000 2.208 123 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 123 E C 1.879 178.466 176.600 -0.023 0.000 0.988 123 E CA 0.658 57.043 56.400 -0.025 0.000 0.828 123 E CB -0.185 29.503 29.700 -0.020 0.000 0.763 123 E HN 0.331 nan 8.360 nan 0.000 0.478 124 Q N 0.621 120.405 119.800 -0.027 0.000 2.167 124 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 124 Q C 2.252 178.243 176.000 -0.014 0.000 0.970 124 Q CA 1.325 57.116 55.803 -0.020 0.000 0.855 124 Q CB -0.092 28.631 28.738 -0.025 0.000 0.911 124 Q HN 0.416 nan 8.270 nan 0.000 0.438 125 A N 0.607 123.414 122.820 -0.022 0.000 1.968 125 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 125 A C 1.997 179.577 177.584 -0.006 0.000 1.169 125 A CA 0.795 52.824 52.037 -0.013 0.000 0.638 125 A CB -0.417 18.562 19.000 -0.036 0.000 0.812 125 A HN 0.254 nan 8.150 nan 0.000 0.446 126 L N -0.706 120.510 121.223 -0.012 0.000 2.093 126 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 126 L C 2.056 178.926 176.870 -0.000 0.000 1.085 126 L CA 1.360 56.198 54.840 -0.004 0.000 0.755 126 L CB -0.373 41.682 42.059 -0.007 0.000 0.904 126 L HN 0.278 nan 8.230 nan 0.000 0.435 127 D N 0.276 120.675 120.400 -0.003 0.000 2.371 127 D HA -0.100 4.540 4.640 -0.000 0.000 0.221 127 D C 1.536 177.837 176.300 0.002 0.000 0.986 127 D CA 0.779 54.779 54.000 -0.001 0.000 0.899 127 D CB 0.248 41.045 40.800 -0.004 0.000 0.902 127 D HN 0.171 nan 8.370 nan 0.000 0.530 128 R N -1.040 119.462 120.500 0.004 0.000 2.577 128 R HA 0.429 4.769 4.340 -0.000 0.000 0.344 128 R C 1.103 177.409 176.300 0.011 0.000 1.037 128 R CA 0.186 56.290 56.100 0.008 0.000 1.102 128 R CB 1.054 31.360 30.300 0.009 0.000 1.313 128 R HN -0.031 nan 8.270 nan 0.000 0.561 129 A N 0.259 123.086 122.820 0.011 0.000 1.973 129 A HA 0.365 4.685 4.320 -0.000 0.000 0.210 129 A C 1.351 178.942 177.584 0.013 0.000 1.200 129 A CA 0.919 52.965 52.037 0.015 0.000 0.707 129 A CB 0.219 19.230 19.000 0.018 0.000 0.862 129 A HN 0.327 nan 8.150 nan 0.000 0.461 130 G N -0.466 108.340 108.800 0.009 0.000 2.181 130 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.152 130 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.152 130 G C -0.053 174.852 174.900 0.007 0.000 1.026 130 G CA -0.051 45.054 45.100 0.008 0.000 0.699 130 G HN 0.991 nan 8.290 nan 0.000 0.497 131 L N -3.061 118.167 121.223 0.007 0.000 2.431 131 L HA 0.777 5.117 4.340 -0.000 0.000 0.260 131 L C -0.266 176.607 176.870 0.004 0.000 1.098 131 L CA -2.097 52.747 54.840 0.006 0.000 0.800 131 L CB -0.217 41.846 42.059 0.007 0.000 1.210 131 L HN -0.118 nan 8.230 nan 0.000 0.465 132 P HA -0.272 nan 4.420 nan 0.000 0.224 132 P C 1.014 178.315 177.300 0.002 0.000 1.153 132 P CA 2.500 65.601 63.100 0.003 0.000 0.947 132 P CB -0.347 31.355 31.700 0.002 0.000 0.790 133 T N -5.796 108.759 114.554 0.002 0.000 3.176 133 T HA 0.292 4.641 4.350 -0.000 0.000 0.263 133 T C 0.527 175.227 174.700 0.001 0.000 1.021 133 T CA -0.417 61.683 62.100 0.001 0.000 0.905 133 T CB -0.430 68.438 68.868 0.000 0.000 1.057 133 T HN -0.107 nan 8.240 nan 0.000 0.558 134 S N 1.117 116.818 115.700 0.002 0.000 2.580 134 S HA 0.591 5.060 4.470 -0.000 0.000 0.274 134 S C 1.580 176.181 174.600 0.001 0.000 1.329 134 S CA -0.251 57.950 58.200 0.002 0.000 1.036 134 S CB 1.100 64.302 63.200 0.003 0.000 0.919 134 S HN 0.567 nan 8.310 nan 0.000 0.515 135 A N 2.089 124.910 122.820 0.001 0.000 1.975 135 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 135 A C 0.665 178.250 177.584 0.002 0.000 1.170 135 A CA 0.731 52.768 52.037 0.001 0.000 0.656 135 A CB 0.018 19.018 19.000 -0.000 0.000 0.821 135 A HN 0.797 nan 8.150 nan 0.000 0.449 136 E N -1.213 118.989 120.200 0.003 0.000 2.393 136 E HA 0.381 4.730 4.350 -0.000 0.000 0.273 136 E C -1.887 174.717 176.600 0.005 0.000 0.918 136 E CA -0.705 55.697 56.400 0.004 0.000 0.773 136 E CB 1.723 31.426 29.700 0.004 0.000 1.275 136 E HN 0.108 nan 8.360 nan 0.000 0.451 137 D N 1.462 121.866 120.400 0.006 0.000 2.378 137 D HA 0.151 4.791 4.640 -0.000 0.000 0.265 137 D C -0.073 176.231 176.300 0.007 0.000 1.229 137 D CA -0.174 53.831 54.000 0.007 0.000 0.914 137 D CB 0.655 41.459 40.800 0.006 0.000 1.140 137 D HN 0.311 nan 8.370 nan 0.000 0.516 138 K N 0.651 121.056 120.400 0.009 0.000 2.288 138 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 138 K C 1.828 178.433 176.600 0.009 0.000 1.048 138 K CA 0.652 56.944 56.287 0.009 0.000 0.956 138 K CB 0.393 32.899 32.500 0.011 0.000 0.746 138 K HN 0.320 nan 8.250 nan 0.000 0.461 139 G N 1.483 110.289 108.800 0.010 0.000 2.408 139 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 139 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 139 G C 1.601 176.505 174.900 0.006 0.000 1.150 139 G CA 0.858 45.963 45.100 0.009 0.000 0.776 139 G HN 0.327 nan 8.290 nan 0.000 0.542 140 A N 0.429 123.253 122.820 0.006 0.000 1.897 140 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 140 A C 2.305 179.891 177.584 0.004 0.000 1.181 140 A CA 1.669 53.709 52.037 0.004 0.000 0.620 140 A CB -0.368 18.635 19.000 0.005 0.000 0.821 140 A HN 0.411 nan 8.150 nan 0.000 0.443 141 Q N -0.388 119.414 119.800 0.004 0.000 2.096 141 Q HA -0.165 4.174 4.340 -0.000 0.000 0.204 141 Q C 2.342 178.343 176.000 0.002 0.000 0.982 141 Q CA 1.630 57.435 55.803 0.003 0.000 0.850 141 Q CB -0.408 28.332 28.738 0.003 0.000 0.901 141 Q HN 0.680 nan 8.270 nan 0.000 0.422 142 A N 0.294 123.115 122.820 0.002 0.000 1.968 142 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 142 A C 2.173 179.757 177.584 -0.000 0.000 1.169 142 A CA 1.595 53.632 52.037 0.001 0.000 0.638 142 A CB -0.553 18.447 19.000 0.000 0.000 0.812 142 A HN 0.316 nan 8.150 nan 0.000 0.446 143 T N -0.304 114.250 114.554 0.000 0.000 2.812 143 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 143 T C 1.870 176.571 174.700 0.001 0.000 1.042 143 T CA 1.418 63.518 62.100 -0.000 0.000 1.140 143 T CB -0.415 68.453 68.868 -0.000 0.000 0.870 143 T HN 0.149 nan 8.240 nan 0.000 0.445 144 V N 2.014 121.929 119.914 0.002 0.000 2.332 144 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 144 V C 2.937 179.032 176.094 0.002 0.000 1.055 144 V CA 1.727 64.028 62.300 0.002 0.000 1.038 144 V CB -1.297 30.527 31.823 0.002 0.000 0.651 144 V HN 0.540 nan 8.190 nan 0.000 0.450 145 A N -0.014 122.807 122.820 0.002 0.000 1.902 145 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 145 A C 2.423 180.008 177.584 0.002 0.000 1.181 145 A CA 2.195 54.233 52.037 0.001 0.000 0.623 145 A CB -0.766 18.234 19.000 0.001 0.000 0.818 145 A HN 0.578 nan 8.150 nan 0.000 0.443 146 A N -0.387 122.434 122.820 0.002 0.000 1.898 146 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 146 A C 2.174 179.761 177.584 0.006 0.000 1.181 146 A CA 1.371 53.410 52.037 0.003 0.000 0.620 146 A CB -0.557 18.443 19.000 0.000 0.000 0.819 146 A HN 0.457 nan 8.150 nan 0.000 0.442 147 L N -0.809 120.417 121.223 0.005 0.000 2.056 147 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 147 L C 3.094 179.967 176.870 0.005 0.000 1.078 147 L CA 1.064 55.908 54.840 0.007 0.000 0.749 147 L CB -0.593 41.469 42.059 0.006 0.000 0.901 147 L HN 0.436 nan 8.230 nan 0.000 0.433 148 A N -0.221 122.601 122.820 0.004 0.000 1.898 148 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 148 A C 2.343 179.929 177.584 0.004 0.000 1.181 148 A CA 2.208 54.247 52.037 0.003 0.000 0.620 148 A CB -0.855 18.146 19.000 0.003 0.000 0.819 148 A HN 0.394 nan 8.150 nan 0.000 0.442 149 T N 0.263 114.821 114.554 0.005 0.000 2.867 149 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 149 T C 2.138 176.843 174.700 0.009 0.000 1.057 149 T CA 1.247 63.351 62.100 0.007 0.000 1.136 149 T CB -0.323 68.549 68.868 0.006 0.000 0.874 149 T HN 0.564 nan 8.240 nan 0.000 0.466 150 A N 1.275 124.101 122.820 0.010 0.000 1.930 150 A HA 0.104 4.423 4.320 -0.000 0.000 0.217 150 A C 2.275 179.864 177.584 0.008 0.000 1.175 150 A CA 0.948 52.992 52.037 0.012 0.000 0.627 150 A CB -0.762 18.247 19.000 0.016 0.000 0.815 150 A HN 0.451 nan 8.150 nan 0.000 0.443 151 L N -0.597 120.628 121.223 0.003 0.000 2.093 151 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 151 L C 2.779 179.648 176.870 -0.001 0.000 1.085 151 L CA 1.713 56.551 54.840 -0.004 0.000 0.755 151 L CB -0.719 41.337 42.059 -0.006 0.000 0.904 151 L HN 0.376 nan 8.230 nan 0.000 0.435 152 T N 0.147 114.704 114.554 0.006 0.000 2.708 152 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 152 T C 1.955 176.666 174.700 0.020 0.000 1.037 152 T CA 1.181 63.288 62.100 0.012 0.000 1.146 152 T CB -0.254 68.620 68.868 0.011 0.000 0.865 152 T HN 0.180 nan 8.240 nan 0.000 0.435 153 L N 0.421 121.655 121.223 0.019 0.000 2.046 153 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 153 L C 2.954 179.846 176.870 0.036 0.000 1.077 153 L CA 1.243 56.099 54.840 0.026 0.000 0.747 153 L CB -0.509 41.563 42.059 0.021 0.000 0.896 153 L HN 0.152 nan 8.230 nan 0.000 0.432 154 R N -0.011 120.504 120.500 0.025 0.000 2.103 154 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 154 R C 2.264 178.586 176.300 0.037 0.000 1.142 154 R CA 1.512 57.625 56.100 0.021 0.000 0.960 154 R CB -0.068 30.225 30.300 -0.012 0.000 0.858 154 R HN 0.269 nan 8.270 nan 0.000 0.439 155 E N 0.595 120.811 120.200 0.027 0.000 2.107 155 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 155 E C 2.048 178.758 176.600 0.183 0.000 0.982 155 E CA 0.811 57.247 56.400 0.061 0.000 0.809 155 E CB -0.017 29.698 29.700 0.026 0.000 0.756 155 E HN 0.380 nan 8.360 nan 0.000 0.459 156 L N 0.101 121.388 121.223 0.107 0.000 2.156 156 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 156 L C 1.680 178.596 176.870 0.076 0.000 1.095 156 L CA 0.560 55.448 54.840 0.080 0.000 0.770 156 L CB -0.063 42.022 42.059 0.044 0.000 0.914 156 L HN -0.103 nan 8.230 nan 0.000 0.439 157 R N -0.157 120.405 120.500 0.103 0.000 2.574 157 R HA 0.441 4.781 4.340 -0.000 0.000 0.266 157 R C 0.247 176.598 176.300 0.085 0.000 1.157 157 R CA -0.273 55.873 56.100 0.078 0.000 1.187 157 R CB 0.264 30.605 30.300 0.068 0.000 1.179 157 R HN 0.028 nan 8.270 nan 0.000 0.600 158 A N 2.326 125.166 122.820 0.034 0.000 2.476 158 A HA 0.112 4.432 4.320 -0.000 0.000 0.275 158 A C -0.455 177.157 177.584 0.048 0.000 1.133 158 A CA 0.220 52.245 52.037 -0.020 0.000 0.797 158 A CB -0.586 18.408 19.000 -0.010 0.000 1.081 158 A HN 0.790 nan 8.150 nan 0.000 0.510 159 H N 0.525 119.595 119.070 -0.000 0.000 3.012 159 H HA 0.626 5.181 4.556 -0.000 0.000 0.367 159 H C -0.448 174.880 175.328 -0.000 0.000 1.211 159 H CA -0.200 55.848 56.048 -0.000 0.000 1.139 159 H CB 0.943 30.705 29.762 -0.000 0.000 1.838 159 H HN 0.479 nan 8.280 nan 0.000 0.550 160 S N 0.000 115.773 115.700 0.121 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.236 58.200 0.059 0.000 1.107 160 S CB 0.000 63.229 63.200 0.049 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517