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 2vi5_1_C 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 0.000 177.584 177.584 0.000 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 15 A CB 0.000 19.000 19.000 0.000 0.000 0.831 16 S N -0.918 114.780 115.700 -0.002 0.000 2.423 16 S HA 0.033 4.504 4.470 0.001 0.000 0.231 16 S C 1.771 176.371 174.600 0.001 0.000 1.014 16 S CA 1.689 59.889 58.200 0.000 0.000 0.965 16 S CB -0.404 62.795 63.200 -0.002 0.000 0.785 16 S HN 1.225 nan 8.310 nan 0.000 0.495 17 G N 1.553 110.351 108.800 -0.004 0.000 2.623 17 G HA2 0.234 4.195 3.960 0.001 0.000 0.214 17 G HA3 0.234 4.195 3.960 0.001 0.000 0.214 17 G C 0.566 175.467 174.900 0.000 0.000 1.138 17 G CA 0.388 45.485 45.100 -0.005 0.000 0.794 17 G HN 0.747 nan 8.290 nan 0.000 0.535 18 V N -0.927 118.991 119.914 0.006 0.000 2.637 18 V HA 0.499 4.620 4.120 0.001 0.000 0.296 18 V C -0.212 175.905 176.094 0.038 0.000 1.046 18 V CA -1.172 61.139 62.300 0.017 0.000 1.066 18 V CB 0.787 32.620 31.823 0.017 0.000 0.968 18 V HN 0.198 nan 8.190 nan 0.000 0.483 19 R N 4.367 124.901 120.500 0.056 0.000 2.198 19 R HA 0.584 4.925 4.340 0.001 0.000 0.339 19 R C -0.872 175.557 176.300 0.216 0.000 1.020 19 R CA -0.607 55.563 56.100 0.117 0.000 0.864 19 R CB 1.344 31.664 30.300 0.033 0.000 1.105 19 R HN 0.775 nan 8.270 nan 0.000 0.463 20 L N 2.478 123.815 121.223 0.190 0.000 2.307 20 L HA 0.616 4.957 4.340 0.001 0.000 0.284 20 L C -0.829 175.982 176.870 -0.099 0.000 1.023 20 L CA -0.234 54.645 54.840 0.065 0.000 0.810 20 L CB 1.722 43.794 42.059 0.022 0.000 1.231 20 L HN 0.710 nan 8.230 nan 0.000 0.423 21 A N 5.991 128.625 122.820 -0.311 0.000 2.350 21 A HA 0.844 5.165 4.320 0.001 0.000 0.324 21 A C -0.965 176.495 177.584 -0.208 0.000 1.118 21 A CA -0.504 51.242 52.037 -0.485 0.000 0.783 21 A CB 0.825 19.335 19.000 -0.816 0.000 1.236 21 A HN 0.663 nan 8.150 nan 0.000 0.457 22 I N 2.062 122.541 120.570 -0.151 0.000 2.439 22 I HA 0.394 4.565 4.170 0.001 0.000 0.285 22 I C -0.643 175.436 176.117 -0.063 0.000 1.021 22 I CA -0.833 60.419 61.300 -0.080 0.000 1.091 22 I CB 1.926 39.897 38.000 -0.048 0.000 1.242 22 I HN 0.375 nan 8.210 nan 0.000 0.439 23 V N 6.475 126.362 119.914 -0.046 0.000 2.370 23 V HA 0.861 4.982 4.120 0.001 0.000 0.283 23 V C -0.265 175.825 176.094 -0.006 0.000 1.023 23 V CA -0.073 62.212 62.300 -0.025 0.000 0.857 23 V CB 1.341 33.151 31.823 -0.023 0.000 0.985 23 V HN 0.811 nan 8.190 nan 0.000 0.443 24 A N 5.301 128.125 122.820 0.006 0.000 2.343 24 A HA 0.805 5.126 4.320 0.001 0.000 0.308 24 A C 0.124 177.731 177.584 0.039 0.000 1.092 24 A CA -0.082 51.968 52.037 0.022 0.000 0.751 24 A CB 1.516 20.529 19.000 0.022 0.000 1.203 24 A HN 1.380 nan 8.150 nan 0.000 0.452 25 S N 1.624 117.358 115.700 0.057 0.000 2.617 25 S HA 0.405 4.876 4.470 0.001 0.000 0.259 25 S C 0.678 175.342 174.600 0.106 0.000 1.301 25 S CA 0.371 58.625 58.200 0.089 0.000 0.984 25 S CB 1.067 64.331 63.200 0.106 0.000 0.954 25 S HN 0.705 nan 8.310 nan 0.000 0.572 26 S N -1.525 114.256 115.700 0.135 0.000 2.549 26 S HA 0.179 4.650 4.470 0.001 0.000 0.225 26 S C -0.424 174.224 174.600 0.080 0.000 1.039 26 S CA -0.578 57.674 58.200 0.086 0.000 0.942 26 S CB -0.223 62.997 63.200 0.034 0.000 0.881 26 S HN 0.722 nan 8.310 nan 0.000 0.503 27 W N 5.263 126.538 121.300 -0.042 0.000 2.712 27 W HA 0.135 4.801 4.660 0.010 0.000 0.345 27 W C 0.182 176.612 176.519 -0.149 0.000 1.424 27 W CA 1.169 58.419 57.345 -0.159 0.000 1.375 27 W CB -0.526 28.850 29.460 -0.140 0.000 1.483 27 W HN 0.399 nan 8.180 nan 0.000 0.561 28 H N 1.890 121.036 119.070 0.127 0.000 3.264 28 H HA -0.129 4.427 4.556 -0.000 0.000 0.351 28 H C 1.341 176.702 175.328 0.054 0.000 1.363 28 H CA 0.389 56.495 56.048 0.096 0.000 1.313 28 H CB -1.482 28.374 29.762 0.156 0.000 1.457 28 H HN 0.721 nan 8.280 nan 0.000 0.462 29 G N 1.061 109.903 108.800 0.070 0.000 2.513 29 G HA2 -0.351 3.610 3.960 0.001 0.000 0.219 29 G HA3 -0.351 3.610 3.960 0.001 0.000 0.219 29 G C 1.699 176.631 174.900 0.054 0.000 1.160 29 G CA 1.127 46.252 45.100 0.041 0.000 0.767 29 G HN 0.403 nan 8.290 nan 0.000 0.571 30 K N 0.190 120.624 120.400 0.056 0.000 2.032 30 K HA -0.049 4.272 4.320 0.001 0.000 0.209 30 K C 2.604 179.234 176.600 0.050 0.000 1.048 30 K CA 1.324 57.638 56.287 0.044 0.000 0.927 30 K CB -0.295 32.228 32.500 0.039 0.000 0.712 30 K HN 0.461 nan 8.250 nan 0.000 0.441 31 I N 0.171 120.784 120.570 0.072 0.000 2.353 31 I HA -0.277 3.894 4.170 0.001 0.000 0.248 31 I C 2.547 178.704 176.117 0.066 0.000 1.119 31 I CA 0.571 61.909 61.300 0.063 0.000 1.417 31 I CB -0.355 37.684 38.000 0.065 0.000 1.078 31 I HN 0.135 nan 8.210 nan 0.000 0.421 32 C N 0.844 120.196 119.300 0.087 0.000 2.440 32 C HA -0.134 4.327 4.460 0.001 0.000 0.278 32 C C 2.442 177.461 174.990 0.048 0.000 1.295 32 C CA 0.786 59.849 59.018 0.076 0.000 1.738 32 C CB -0.936 26.860 27.740 0.094 0.000 1.987 32 C HN 0.509 nan 8.230 nan 0.000 0.492 33 D N 0.961 121.385 120.400 0.041 0.000 2.144 33 D HA -0.045 4.596 4.640 0.001 0.000 0.200 33 D C 2.277 178.590 176.300 0.023 0.000 0.978 33 D CA 1.530 55.546 54.000 0.027 0.000 0.833 33 D CB -0.454 40.358 40.800 0.021 0.000 0.961 33 D HN 0.487 nan 8.370 nan 0.000 0.470 34 A N 0.564 123.399 122.820 0.025 0.000 1.898 34 A HA -0.104 4.217 4.320 0.001 0.000 0.216 34 A C 2.351 179.946 177.584 0.019 0.000 1.181 34 A CA 0.841 52.890 52.037 0.020 0.000 0.620 34 A CB -0.747 18.265 19.000 0.020 0.000 0.819 34 A HN 0.196 nan 8.150 nan 0.000 0.442 35 L N -1.136 120.101 121.223 0.024 0.000 2.046 35 L HA -0.171 4.170 4.340 0.001 0.000 0.208 35 L C 2.533 179.412 176.870 0.015 0.000 1.077 35 L CA 1.131 55.983 54.840 0.020 0.000 0.747 35 L CB -0.494 41.581 42.059 0.027 0.000 0.896 35 L HN 0.443 nan 8.230 nan 0.000 0.432 36 L N 0.049 121.282 121.223 0.017 0.000 2.093 36 L HA -0.216 4.124 4.340 0.001 0.000 0.208 36 L C 2.025 178.900 176.870 0.008 0.000 1.085 36 L CA 1.819 56.665 54.840 0.011 0.000 0.755 36 L CB -0.594 41.472 42.059 0.012 0.000 0.904 36 L HN 0.202 nan 8.230 nan 0.000 0.435 37 D N -0.858 119.547 120.400 0.010 0.000 2.104 37 D HA -0.149 4.491 4.640 0.001 0.000 0.194 37 D C 2.164 178.468 176.300 0.006 0.000 0.994 37 D CA 1.452 55.456 54.000 0.008 0.000 0.830 37 D CB -0.411 40.394 40.800 0.009 0.000 0.959 37 D HN 0.397 nan 8.370 nan 0.000 0.452 38 G N -0.001 108.803 108.800 0.007 0.000 2.422 38 G HA2 -0.158 3.803 3.960 0.001 0.000 0.218 38 G HA3 -0.158 3.803 3.960 0.001 0.000 0.218 38 G C 1.693 176.596 174.900 0.004 0.000 1.146 38 G CA 1.197 46.301 45.100 0.006 0.000 0.769 38 G HN 0.433 nan 8.290 nan 0.000 0.547 39 A N 1.012 123.834 122.820 0.003 0.000 1.877 39 A HA -0.006 4.315 4.320 0.001 0.000 0.216 39 A C 2.448 180.032 177.584 -0.000 0.000 1.186 39 A CA 1.598 53.635 52.037 0.000 0.000 0.620 39 A CB -0.400 18.598 19.000 -0.002 0.000 0.822 39 A HN 0.348 nan 8.150 nan 0.000 0.443 40 R N -0.272 120.228 120.500 0.000 0.000 2.096 40 R HA -0.102 4.239 4.340 0.001 0.000 0.235 40 R C 2.196 178.497 176.300 0.002 0.000 1.127 40 R CA 1.592 57.693 56.100 0.001 0.000 0.968 40 R CB -0.278 30.024 30.300 0.002 0.000 0.861 40 R HN 0.502 nan 8.270 nan 0.000 0.440 41 K N 0.217 120.618 120.400 0.003 0.000 2.057 41 K HA -0.068 4.253 4.320 0.001 0.000 0.206 41 K C 2.087 178.689 176.600 0.003 0.000 1.050 41 K CA 1.124 57.412 56.287 0.003 0.000 0.935 41 K CB -0.037 32.465 32.500 0.003 0.000 0.715 41 K HN -0.021 nan 8.250 nan 0.000 0.439 42 V N 1.427 121.342 119.914 0.002 0.000 2.343 42 V HA -0.266 3.855 4.120 0.001 0.000 0.247 42 V C 2.337 178.432 176.094 0.002 0.000 1.051 42 V CA 2.042 64.344 62.300 0.002 0.000 1.036 42 V CB -0.651 31.173 31.823 0.002 0.000 0.654 42 V HN 0.360 nan 8.190 nan 0.000 0.451 43 A N 0.121 122.943 122.820 0.002 0.000 1.865 43 A HA -0.185 4.136 4.320 0.001 0.000 0.217 43 A C 2.424 180.011 177.584 0.005 0.000 1.191 43 A CA 2.365 54.404 52.037 0.003 0.000 0.623 43 A CB -0.923 18.079 19.000 0.003 0.000 0.826 43 A HN 0.590 nan 8.150 nan 0.000 0.444 44 A N -0.735 122.088 122.820 0.004 0.000 1.972 44 A HA 0.151 4.472 4.320 0.001 0.000 0.219 44 A C 2.361 179.948 177.584 0.004 0.000 1.169 44 A CA 1.828 53.868 52.037 0.004 0.000 0.635 44 A CB -1.275 17.728 19.000 0.004 0.000 0.810 44 A HN 0.781 nan 8.150 nan 0.000 0.446 45 G N -1.404 107.398 108.800 0.003 0.000 2.443 45 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 45 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 45 G C 1.167 176.068 174.900 0.002 0.000 1.131 45 G CA 1.291 46.392 45.100 0.002 0.000 0.775 45 G HN 0.524 nan 8.290 nan 0.000 0.547 46 C N 0.562 119.863 119.300 0.002 0.000 2.625 46 C HA 0.549 5.010 4.460 0.001 0.000 0.285 46 C C 1.949 176.940 174.990 0.003 0.000 1.279 46 C CA -0.131 58.889 59.018 0.002 0.000 1.698 46 C CB -0.942 26.799 27.740 0.002 0.000 1.821 46 C HN 0.771 nan 8.230 nan 0.000 0.600 47 G N 0.802 109.604 108.800 0.003 0.000 2.131 47 G HA2 -0.202 3.759 3.960 0.001 0.000 0.223 47 G HA3 -0.202 3.759 3.960 0.001 0.000 0.223 47 G C -0.179 174.725 174.900 0.006 0.000 0.990 47 G CA -0.329 44.773 45.100 0.004 0.000 0.671 47 G HN 0.517 nan 8.290 nan 0.000 0.521 48 L N 0.747 121.974 121.223 0.008 0.000 2.356 48 L HA 0.415 4.756 4.340 0.001 0.000 0.264 48 L C 0.534 177.411 176.870 0.011 0.000 1.029 48 L CA -0.910 53.937 54.840 0.012 0.000 0.897 48 L CB 1.219 43.287 42.059 0.015 0.000 1.256 48 L HN -0.083 nan 8.230 nan 0.000 0.444 49 D N 0.450 120.856 120.400 0.011 0.000 2.234 49 D HA -0.078 4.563 4.640 0.001 0.000 0.205 49 D C 0.368 176.675 176.300 0.012 0.000 0.962 49 D CA 1.331 55.337 54.000 0.010 0.000 0.855 49 D CB 0.364 41.169 40.800 0.008 0.000 0.951 49 D HN 0.347 nan 8.370 nan 0.000 0.500 50 D N 0.405 120.815 120.400 0.016 0.000 2.412 50 D HA 0.187 4.828 4.640 0.001 0.000 0.276 50 D C -2.416 173.902 176.300 0.030 0.000 1.196 50 D CA -1.653 52.359 54.000 0.020 0.000 0.905 50 D CB 0.981 41.794 40.800 0.021 0.000 1.081 50 D HN -0.036 nan 8.370 nan 0.000 0.502 51 P HA 0.229 nan 4.420 nan 0.000 0.277 51 P C -0.257 177.048 177.300 0.010 0.000 1.240 51 P CA -0.417 62.696 63.100 0.020 0.000 0.798 51 P CB 0.822 32.518 31.700 -0.005 0.000 0.979 52 T N 1.220 115.772 114.554 -0.003 0.000 2.751 52 T HA 0.208 4.559 4.350 0.001 0.000 0.290 52 T C 0.184 174.836 174.700 -0.079 0.000 0.919 52 T CA -0.027 62.059 62.100 -0.024 0.000 1.136 52 T CB -0.233 68.631 68.868 -0.007 0.000 0.875 52 T HN 0.102 nan 8.240 nan 0.000 0.532 53 V N 5.554 125.448 119.914 -0.033 0.000 2.384 53 V HA 0.444 4.565 4.120 0.001 0.000 0.287 53 V C 0.018 176.101 176.094 -0.019 0.000 1.020 53 V CA -0.683 61.598 62.300 -0.031 0.000 0.850 53 V CB 1.583 33.398 31.823 -0.015 0.000 0.987 53 V HN 0.631 nan 8.190 nan 0.000 0.436 54 V N 5.733 125.633 119.914 -0.023 0.000 2.604 54 V HA 0.654 4.775 4.120 0.001 0.000 0.305 54 V C -0.260 175.833 176.094 -0.001 0.000 1.043 54 V CA -0.957 61.337 62.300 -0.009 0.000 0.888 54 V CB 2.252 34.068 31.823 -0.011 0.000 0.995 54 V HN 0.727 nan 8.190 nan 0.000 0.429 55 R N 2.689 123.193 120.500 0.008 0.000 2.460 55 R HA 0.763 5.104 4.340 0.001 0.000 0.303 55 R C -0.585 175.729 176.300 0.023 0.000 0.968 55 R CA -0.465 55.644 56.100 0.016 0.000 0.889 55 R CB 1.799 32.109 30.300 0.016 0.000 1.123 55 R HN 0.678 nan 8.270 nan 0.000 0.455 56 V N -0.141 119.794 119.914 0.035 0.000 3.113 56 V HA 0.420 4.541 4.120 0.001 0.000 0.316 56 V C 0.945 177.084 176.094 0.075 0.000 1.125 56 V CA -0.972 61.356 62.300 0.046 0.000 1.026 56 V CB 1.721 33.569 31.823 0.041 0.000 1.080 56 V HN 0.567 nan 8.190 nan 0.000 0.444 57 L N 1.797 123.078 121.223 0.097 0.000 2.034 57 L HA 0.570 4.911 4.340 0.001 0.000 0.203 57 L C 1.150 178.200 176.870 0.299 0.000 1.074 57 L CA 2.371 57.308 54.840 0.162 0.000 0.748 57 L CB -0.521 41.633 42.059 0.158 0.000 0.905 57 L HN 1.057 nan 8.230 nan 0.000 0.439 58 G N -3.262 105.669 108.800 0.218 0.000 2.685 58 G HA2 0.484 4.445 3.960 0.001 0.000 0.298 58 G HA3 0.484 4.445 3.960 0.001 0.000 0.298 58 G C 0.330 175.246 174.900 0.026 0.000 1.277 58 G CA -0.085 45.088 45.100 0.121 0.000 0.986 58 G HN 0.326 nan 8.290 nan 0.000 0.487 59 A N -0.297 122.498 122.820 -0.043 0.000 2.015 59 A HA 0.047 4.368 4.320 0.001 0.000 0.219 59 A C 2.165 179.715 177.584 -0.057 0.000 1.163 59 A CA 0.977 52.987 52.037 -0.045 0.000 0.646 59 A CB -0.417 18.537 19.000 -0.076 0.000 0.806 59 A HN 0.560 nan 8.150 nan 0.000 0.448 60 I N -0.624 119.902 120.570 -0.073 0.000 2.493 60 I HA -0.192 3.979 4.170 0.001 0.000 0.254 60 I C 1.918 178.020 176.117 -0.024 0.000 1.160 60 I CA 1.177 62.443 61.300 -0.057 0.000 1.445 60 I CB -0.165 37.800 38.000 -0.060 0.000 1.086 60 I HN 0.270 nan 8.210 nan 0.000 0.433 61 E N 0.513 120.709 120.200 -0.007 0.000 2.435 61 E HA -0.008 4.343 4.350 0.001 0.000 0.195 61 E C 1.982 178.585 176.600 0.005 0.000 1.029 61 E CA 0.396 56.801 56.400 0.008 0.000 0.865 61 E CB -0.011 29.706 29.700 0.028 0.000 0.833 61 E HN 0.451 nan 8.360 nan 0.000 0.510 62 I N 1.073 121.641 120.570 -0.002 0.000 2.142 62 I HA -0.191 3.980 4.170 0.001 0.000 0.240 62 I C -0.786 175.327 176.117 -0.007 0.000 1.078 62 I CA 1.075 62.373 61.300 -0.004 0.000 1.343 62 I CB -1.183 36.812 38.000 -0.008 0.000 1.046 62 I HN 0.100 nan 8.210 nan 0.000 0.405 63 P HA -0.170 nan 4.420 nan 0.000 0.215 63 P C 1.979 179.277 177.300 -0.004 0.000 1.153 63 P CA 1.200 64.294 63.100 -0.010 0.000 0.853 63 P CB 0.005 31.696 31.700 -0.015 0.000 0.788 64 V N -0.627 119.286 119.914 -0.001 0.000 2.515 64 V HA -0.152 3.968 4.120 0.001 0.000 0.250 64 V C 2.094 178.192 176.094 0.007 0.000 1.058 64 V CA 1.639 63.941 62.300 0.003 0.000 1.064 64 V CB -0.693 31.133 31.823 0.004 0.000 0.675 64 V HN -0.091 nan 8.190 nan 0.000 0.461 65 V N 0.173 120.090 119.914 0.006 0.000 2.407 65 V HA -0.060 4.061 4.120 0.001 0.000 0.245 65 V C 2.748 178.845 176.094 0.004 0.000 1.041 65 V CA 1.604 63.908 62.300 0.007 0.000 1.040 65 V CB -0.897 30.930 31.823 0.006 0.000 0.671 65 V HN 0.592 nan 8.190 nan 0.000 0.455 66 A N -0.576 122.243 122.820 -0.001 0.000 1.940 66 A HA -0.323 3.998 4.320 0.001 0.000 0.219 66 A C 2.245 179.834 177.584 0.009 0.000 1.176 66 A CA 2.206 54.240 52.037 -0.004 0.000 0.631 66 A CB -0.541 18.454 19.000 -0.008 0.000 0.814 66 A HN 0.596 nan 8.150 nan 0.000 0.446 67 Q N -0.885 118.921 119.800 0.010 0.000 2.084 67 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 67 Q C 2.024 178.039 176.000 0.025 0.000 0.978 67 Q CA 1.895 57.707 55.803 0.015 0.000 0.844 67 Q CB -0.113 28.631 28.738 0.010 0.000 0.898 67 Q HN 0.655 nan 8.270 nan 0.000 0.426 68 E N 0.401 120.617 120.200 0.026 0.000 2.072 68 E HA -0.126 4.225 4.350 0.001 0.000 0.191 68 E C 1.964 178.602 176.600 0.064 0.000 0.985 68 E CA 1.096 57.518 56.400 0.036 0.000 0.801 68 E CB -0.244 29.474 29.700 0.031 0.000 0.750 68 E HN 0.421 nan 8.360 nan 0.000 0.452 69 L N -0.201 121.062 121.223 0.066 0.000 2.141 69 L HA -0.083 4.258 4.340 0.001 0.000 0.209 69 L C 2.402 179.386 176.870 0.190 0.000 1.094 69 L CA 0.983 55.897 54.840 0.123 0.000 0.763 69 L CB -0.527 41.527 42.059 -0.010 0.000 0.908 69 L HN 0.169 nan 8.230 nan 0.000 0.437 70 A N 0.247 123.124 122.820 0.096 0.000 2.070 70 A HA -0.164 4.157 4.320 0.001 0.000 0.220 70 A C 2.304 179.932 177.584 0.074 0.000 1.159 70 A CA 1.112 53.199 52.037 0.083 0.000 0.656 70 A CB -0.444 18.583 19.000 0.044 0.000 0.800 70 A HN 0.375 nan 8.150 nan 0.000 0.453 71 R N -0.908 119.631 120.500 0.065 0.000 2.235 71 R HA 0.006 4.346 4.340 0.001 0.000 0.213 71 R C 1.326 177.631 176.300 0.008 0.000 1.059 71 R CA 1.277 57.397 56.100 0.033 0.000 0.997 71 R CB -0.216 30.099 30.300 0.026 0.000 0.884 71 R HN 0.688 nan 8.270 nan 0.000 0.462 72 N N -0.552 118.153 118.700 0.008 0.000 2.143 72 N HA 0.031 4.771 4.740 0.001 0.000 0.229 72 N C -1.014 174.272 175.510 -0.373 0.000 1.294 72 N CA -0.099 52.862 53.050 -0.148 0.000 0.883 72 N CB 0.626 39.011 38.487 -0.170 0.000 1.148 72 N HN 0.110 nan 8.380 nan 0.000 0.511 73 H N -0.928 118.144 119.070 0.003 0.000 2.895 73 H HA 0.256 4.813 4.556 0.001 0.000 0.373 73 H C -0.369 174.960 175.328 0.002 0.000 1.174 73 H CA -0.674 55.375 56.048 0.002 0.000 1.144 73 H CB 1.697 31.461 29.762 0.002 0.000 1.793 73 H HN -0.048 nan 8.280 nan 0.000 0.551 74 D N 0.681 121.154 120.400 0.122 0.000 2.277 74 D HA 0.193 4.834 4.640 0.001 0.000 0.208 74 D C 0.158 176.495 176.300 0.062 0.000 0.962 74 D CA 0.807 54.846 54.000 0.066 0.000 0.865 74 D CB 0.506 41.331 40.800 0.043 0.000 0.939 74 D HN 0.501 nan 8.370 nan 0.000 0.510 75 A N -0.064 122.802 122.820 0.077 0.000 2.547 75 A HA 0.574 4.895 4.320 0.001 0.000 0.297 75 A C -1.298 176.295 177.584 0.015 0.000 1.056 75 A CA -0.594 51.466 52.037 0.039 0.000 0.688 75 A CB 1.761 20.776 19.000 0.024 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.400 76 V N 1.612 121.523 119.914 -0.006 0.000 2.588 76 V HA 0.537 4.658 4.120 0.001 0.000 0.304 76 V C -0.492 175.584 176.094 -0.030 0.000 1.042 76 V CA -0.644 61.632 62.300 -0.039 0.000 0.877 76 V CB 1.730 33.533 31.823 -0.033 0.000 0.996 76 V HN 0.721 nan 8.190 nan 0.000 0.425 77 V N 3.771 123.661 119.914 -0.040 0.000 2.370 77 V HA 0.707 4.828 4.120 0.001 0.000 0.283 77 V C 0.520 176.600 176.094 -0.024 0.000 1.023 77 V CA -0.476 61.808 62.300 -0.026 0.000 0.857 77 V CB 1.531 33.340 31.823 -0.022 0.000 0.985 77 V HN 0.994 nan 8.190 nan 0.000 0.443 78 A N 7.037 129.847 122.820 -0.016 0.000 2.260 78 A HA 0.826 5.146 4.320 0.001 0.000 0.308 78 A C -0.633 176.948 177.584 -0.004 0.000 1.254 78 A CA -0.334 51.695 52.037 -0.012 0.000 0.874 78 A CB 0.218 19.209 19.000 -0.013 0.000 1.153 78 A HN 0.812 nan 8.150 nan 0.000 0.527 79 L N 2.495 123.721 121.223 0.004 0.000 2.365 79 L HA 0.870 5.211 4.340 0.001 0.000 0.273 79 L C 0.495 177.383 176.870 0.031 0.000 1.000 79 L CA -0.417 54.433 54.840 0.016 0.000 0.819 79 L CB 2.459 44.528 42.059 0.017 0.000 1.284 79 L HN 0.915 nan 8.230 nan 0.000 0.418 80 G N 1.309 110.134 108.800 0.043 0.000 2.451 80 G HA2 0.533 4.494 3.960 0.001 0.000 0.292 80 G HA3 0.533 4.494 3.960 0.001 0.000 0.292 80 G C -2.144 172.808 174.900 0.088 0.000 1.427 80 G CA -0.453 44.689 45.100 0.070 0.000 0.792 80 G HN 0.258 nan 8.290 nan 0.000 0.498 81 V N 0.410 120.411 119.914 0.146 0.000 2.447 81 V HA 0.536 4.657 4.120 0.001 0.000 0.292 81 V C -0.418 175.814 176.094 0.230 0.000 1.021 81 V CA -0.662 61.740 62.300 0.170 0.000 0.850 81 V CB 1.474 33.417 31.823 0.201 0.000 1.005 81 V HN 0.729 nan 8.190 nan 0.000 0.426 82 V N 5.963 125.970 119.914 0.156 0.000 2.334 82 V HA 0.514 4.634 4.120 0.001 0.000 0.281 82 V C -0.146 176.136 176.094 0.314 0.000 1.016 82 V CA -0.440 61.974 62.300 0.190 0.000 0.832 82 V CB 1.570 33.406 31.823 0.022 0.000 0.999 82 V HN 0.613 nan 8.190 nan 0.000 0.439 83 I N 4.127 124.845 120.570 0.248 0.000 2.377 83 I HA 0.460 4.631 4.170 0.001 0.000 0.293 83 I C 0.556 176.721 176.117 0.081 0.000 0.987 83 I CA -0.584 60.768 61.300 0.086 0.000 1.185 83 I CB 1.578 39.533 38.000 -0.074 0.000 1.341 83 I HN 0.674 nan 8.210 nan 0.000 0.455 84 R N 3.769 124.066 120.500 -0.338 0.000 2.522 84 R HA 0.281 4.622 4.340 0.001 0.000 0.284 84 R C 0.389 176.620 176.300 -0.116 0.000 1.032 84 R CA 0.289 56.112 56.100 -0.461 0.000 1.049 84 R CB 0.652 30.407 30.300 -0.908 0.000 0.956 84 R HN 0.912 nan 8.270 nan 0.000 0.422 85 G N 2.127 110.936 108.800 0.015 0.000 3.075 85 G HA2 0.024 3.985 3.960 0.001 0.000 0.156 85 G HA3 0.024 3.985 3.960 0.001 0.000 0.156 85 G C 0.018 174.937 174.900 0.032 0.000 1.403 85 G CA -0.266 44.867 45.100 0.055 0.000 1.033 85 G HN 0.694 nan 8.290 nan 0.000 0.589 86 Q N -0.595 119.239 119.800 0.057 0.000 2.391 86 Q HA 0.134 4.475 4.340 0.001 0.000 0.211 86 Q C 0.985 177.019 176.000 0.057 0.000 0.908 86 Q CA 0.751 56.580 55.803 0.044 0.000 0.920 86 Q CB 0.435 29.198 28.738 0.042 0.000 1.056 86 Q HN 0.546 nan 8.270 nan 0.000 0.523 87 T N -2.355 112.253 114.554 0.091 0.000 2.948 87 T HA 0.333 4.683 4.350 0.001 0.000 0.285 87 T C -2.278 172.521 174.700 0.165 0.000 1.019 87 T CA -2.040 60.130 62.100 0.117 0.000 1.013 87 T CB 1.282 70.221 68.868 0.119 0.000 1.117 87 T HN -0.243 nan 8.240 nan 0.000 0.533 88 P HA 0.013 nan 4.420 nan 0.000 0.239 88 P C 1.099 178.583 177.300 0.307 0.000 1.184 88 P CA 0.447 63.678 63.100 0.218 0.000 0.760 88 P CB -0.327 31.543 31.700 0.283 0.000 0.884 89 H N -1.153 118.050 119.070 0.222 0.000 2.422 89 H HA -0.191 4.368 4.556 0.005 0.000 0.298 89 H C 1.697 177.111 175.328 0.144 0.000 1.098 89 H CA 1.057 57.233 56.048 0.213 0.000 1.315 89 H CB -0.287 29.541 29.762 0.109 0.000 1.382 89 H HN 0.124 nan 8.280 nan 0.000 0.523 90 F N 2.038 121.967 119.950 -0.035 0.000 2.065 90 F HA -0.257 4.277 4.527 0.012 0.000 0.298 90 F C 1.894 177.579 175.800 -0.192 0.000 1.112 90 F CA 2.131 60.054 58.000 -0.128 0.000 1.212 90 F CB -0.421 38.538 39.000 -0.069 0.000 0.975 90 F HN 0.114 nan 8.300 nan 0.000 0.476 91 D N -0.686 119.583 120.400 -0.218 0.000 2.123 91 D HA -0.221 4.419 4.640 0.001 0.000 0.196 91 D C 2.022 177.992 176.300 -0.551 0.000 0.992 91 D CA 1.980 55.700 54.000 -0.466 0.000 0.833 91 D CB -0.627 39.857 40.800 -0.526 0.000 0.954 91 D HN 0.432 nan 8.370 nan 0.000 0.455 92 Y N -0.053 120.129 120.300 -0.196 0.000 2.395 92 Y HA -0.003 4.535 4.550 -0.019 0.000 0.293 92 Y C 2.393 178.132 175.900 -0.268 0.000 1.123 92 Y CA 0.111 58.100 58.100 -0.185 0.000 1.227 92 Y CB -0.567 37.831 38.460 -0.104 0.000 1.012 92 Y HN -0.150 nan 8.280 nan 0.000 0.552 93 V N -1.324 118.411 119.914 -0.298 0.000 2.307 93 V HA -0.308 3.813 4.120 0.001 0.000 0.245 93 V C 2.226 178.133 176.094 -0.311 0.000 1.045 93 V CA 1.803 63.894 62.300 -0.348 0.000 1.024 93 V CB -0.865 30.673 31.823 -0.475 0.000 0.651 93 V HN 0.520 nan 8.190 nan 0.000 0.449 94 C N -0.046 118.991 119.300 -0.438 0.000 2.435 94 C HA -0.112 4.349 4.460 0.001 0.000 0.279 94 C C 2.472 177.314 174.990 -0.248 0.000 1.321 94 C CA 0.472 59.253 59.018 -0.396 0.000 1.752 94 C CB -1.062 26.314 27.740 -0.607 0.000 1.959 94 C HN 0.587 nan 8.230 nan 0.000 0.500 95 D N 1.347 121.614 120.400 -0.221 0.000 2.097 95 D HA -0.085 4.556 4.640 0.001 0.000 0.195 95 D C 2.333 178.583 176.300 -0.083 0.000 0.989 95 D CA 1.806 55.731 54.000 -0.125 0.000 0.827 95 D CB -0.557 40.197 40.800 -0.076 0.000 0.966 95 D HN 0.484 nan 8.370 nan 0.000 0.456 96 A N 0.557 123.327 122.820 -0.082 0.000 1.902 96 A HA -0.139 4.182 4.320 0.001 0.000 0.217 96 A C 2.539 180.083 177.584 -0.067 0.000 1.181 96 A CA 1.327 53.328 52.037 -0.061 0.000 0.623 96 A CB -0.758 18.205 19.000 -0.062 0.000 0.818 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.260 119.598 119.914 -0.093 0.000 2.295 97 V HA -0.235 3.886 4.120 0.001 0.000 0.246 97 V C 2.756 178.810 176.094 -0.065 0.000 1.049 97 V CA 2.495 64.747 62.300 -0.080 0.000 1.024 97 V CB -1.380 30.384 31.823 -0.100 0.000 0.648 97 V HN 0.611 nan 8.190 nan 0.000 0.447 98 T N -0.419 114.089 114.554 -0.076 0.000 2.607 98 T HA -0.316 4.035 4.350 0.001 0.000 0.267 98 T C 1.946 176.621 174.700 -0.042 0.000 1.049 98 T CA 2.036 64.100 62.100 -0.059 0.000 1.162 98 T CB -0.339 68.488 68.868 -0.068 0.000 0.863 98 T HN 0.526 nan 8.240 nan 0.000 0.424 99 Q N 0.134 119.910 119.800 -0.040 0.000 2.096 99 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 99 Q C 2.750 178.736 176.000 -0.023 0.000 0.982 99 Q CA 1.466 57.253 55.803 -0.027 0.000 0.850 99 Q CB -0.521 28.203 28.738 -0.023 0.000 0.901 99 Q HN 0.624 nan 8.270 nan 0.000 0.422 100 G N 0.729 109.513 108.800 -0.027 0.000 2.414 100 G HA2 -0.209 3.752 3.960 0.001 0.000 0.215 100 G HA3 -0.209 3.752 3.960 0.001 0.000 0.215 100 G C 1.388 176.277 174.900 -0.018 0.000 1.188 100 G CA 0.518 45.605 45.100 -0.021 0.000 0.783 100 G HN 0.168 nan 8.290 nan 0.000 0.537 101 L N 0.466 121.676 121.223 -0.022 0.000 2.093 101 L HA -0.062 4.279 4.340 0.001 0.000 0.208 101 L C 3.167 180.029 176.870 -0.013 0.000 1.085 101 L CA 1.491 56.321 54.840 -0.017 0.000 0.755 101 L CB -0.939 41.107 42.059 -0.021 0.000 0.904 101 L HN 0.184 nan 8.230 nan 0.000 0.435 102 T N -0.691 113.853 114.554 -0.016 0.000 2.746 102 T HA -0.226 4.125 4.350 0.001 0.000 0.267 102 T C 2.024 176.719 174.700 -0.008 0.000 1.039 102 T CA 1.341 63.434 62.100 -0.012 0.000 1.142 102 T CB -0.211 68.648 68.868 -0.014 0.000 0.866 102 T HN 0.271 nan 8.240 nan 0.000 0.444 103 R N 0.646 121.140 120.500 -0.009 0.000 2.073 103 R HA -0.074 4.267 4.340 0.001 0.000 0.234 103 R C 2.371 178.670 176.300 -0.003 0.000 1.134 103 R CA 1.239 57.336 56.100 -0.005 0.000 0.952 103 R CB -0.571 29.725 30.300 -0.006 0.000 0.850 103 R HN 0.233 nan 8.270 nan 0.000 0.433 104 V N 1.349 121.261 119.914 -0.003 0.000 2.332 104 V HA -0.291 3.830 4.120 0.001 0.000 0.248 104 V C 2.513 178.609 176.094 0.003 0.000 1.055 104 V CA 2.178 64.479 62.300 0.001 0.000 1.038 104 V CB -0.592 31.230 31.823 0.000 0.000 0.651 104 V HN 0.613 nan 8.190 nan 0.000 0.450 105 S N 0.258 115.959 115.700 0.001 0.000 2.370 105 S HA -0.160 4.311 4.470 0.001 0.000 0.226 105 S C 1.932 176.535 174.600 0.005 0.000 1.033 105 S CA 1.706 59.908 58.200 0.004 0.000 1.011 105 S CB -0.625 62.576 63.200 0.001 0.000 0.852 105 S HN 0.531 nan 8.310 nan 0.000 0.457 106 L N 1.017 122.241 121.223 0.002 0.000 2.209 106 L HA 0.031 4.372 4.340 0.001 0.000 0.207 106 L C 2.347 179.220 176.870 0.004 0.000 1.094 106 L CA 1.029 55.871 54.840 0.003 0.000 0.790 106 L CB -0.631 41.429 42.059 0.001 0.000 0.932 106 L HN 0.197 nan 8.230 nan 0.000 0.447 107 D N 0.123 120.525 120.400 0.004 0.000 2.117 107 D HA -0.149 4.492 4.640 0.001 0.000 0.197 107 D C 2.259 178.564 176.300 0.007 0.000 0.987 107 D CA 1.848 55.851 54.000 0.005 0.000 0.829 107 D CB 0.058 40.861 40.800 0.004 0.000 0.961 107 D HN 0.309 nan 8.370 nan 0.000 0.460 108 S N -1.368 114.338 115.700 0.009 0.000 2.535 108 S HA 0.118 4.588 4.470 0.001 0.000 0.214 108 S C 0.661 175.269 174.600 0.013 0.000 0.980 108 S CA 0.098 58.306 58.200 0.013 0.000 0.907 108 S CB 0.389 63.599 63.200 0.018 0.000 0.790 108 S HN -0.027 nan 8.310 nan 0.000 0.510 109 S N 0.977 116.684 115.700 0.011 0.000 3.614 109 S HA -0.121 4.350 4.470 0.001 0.000 0.360 109 S C -0.144 174.465 174.600 0.015 0.000 1.023 109 S CA 0.948 59.155 58.200 0.012 0.000 1.114 109 S CB -2.173 61.034 63.200 0.011 0.000 0.907 109 S HN 0.769 nan 8.310 nan 0.000 0.470 110 T N 2.273 116.837 114.554 0.016 0.000 2.881 110 T HA 0.499 4.850 4.350 0.001 0.000 0.290 110 T C -2.878 171.831 174.700 0.015 0.000 1.000 110 T CA -1.497 60.615 62.100 0.020 0.000 0.978 110 T CB 1.915 70.800 68.868 0.028 0.000 0.997 110 T HN -0.191 nan 8.240 nan 0.000 0.443 111 P HA 0.190 nan 4.420 nan 0.000 0.266 111 P C -0.699 176.605 177.300 0.006 0.000 1.215 111 P CA -0.265 62.840 63.100 0.009 0.000 0.763 111 P CB 0.133 31.839 31.700 0.009 0.000 0.806 112 I N 3.020 123.591 120.570 0.002 0.000 2.388 112 I HA 0.321 4.492 4.170 0.001 0.000 0.281 112 I C 0.653 176.766 176.117 -0.006 0.000 1.046 112 I CA -1.255 60.043 61.300 -0.003 0.000 1.187 112 I CB 0.403 38.400 38.000 -0.005 0.000 1.351 112 I HN 0.261 nan 8.210 nan 0.000 0.472 113 A N 5.185 128.000 122.820 -0.007 0.000 2.440 113 A HA 0.219 4.540 4.320 0.001 0.000 0.251 113 A C 0.371 177.949 177.584 -0.009 0.000 1.089 113 A CA -0.246 51.787 52.037 -0.007 0.000 0.779 113 A CB -0.113 18.884 19.000 -0.006 0.000 1.022 113 A HN 0.756 nan 8.150 nan 0.000 0.492 114 N N 1.838 120.533 118.700 -0.009 0.000 2.558 114 N HA 0.420 5.160 4.740 0.001 0.000 0.233 114 N C 0.655 176.161 175.510 -0.006 0.000 1.038 114 N CA 0.265 53.309 53.050 -0.011 0.000 0.934 114 N CB 0.513 38.991 38.487 -0.015 0.000 1.175 114 N HN 0.654 nan 8.380 nan 0.000 0.512 115 G N 2.207 111.005 108.800 -0.003 0.000 3.820 115 G HA2 0.149 4.110 3.960 0.001 0.000 0.293 115 G HA3 0.149 4.110 3.960 0.001 0.000 0.293 115 G C -0.254 174.651 174.900 0.008 0.000 1.152 115 G CA -0.186 44.916 45.100 0.003 0.000 0.921 115 G HN 0.385 nan 8.290 nan 0.000 0.544 116 V N 2.205 122.121 119.914 0.003 0.000 2.368 116 V HA 0.263 4.384 4.120 0.001 0.000 0.266 116 V C 0.426 176.527 176.094 0.011 0.000 1.045 116 V CA -0.571 61.732 62.300 0.006 0.000 0.899 116 V CB 1.002 32.816 31.823 -0.014 0.000 1.006 116 V HN 0.225 nan 8.190 nan 0.000 0.470 117 L N 5.335 126.576 121.223 0.031 0.000 2.410 117 L HA 0.369 4.710 4.340 0.001 0.000 0.273 117 L C 0.679 177.592 176.870 0.071 0.000 1.152 117 L CA 0.117 54.983 54.840 0.043 0.000 0.855 117 L CB 0.881 42.966 42.059 0.043 0.000 1.129 117 L HN 0.779 nan 8.230 nan 0.000 0.463 118 T N -1.178 113.434 114.554 0.097 0.000 3.064 118 T HA 0.455 4.805 4.350 0.001 0.000 0.367 118 T C -0.126 174.747 174.700 0.287 0.000 1.202 118 T CA -0.755 61.479 62.100 0.223 0.000 1.133 118 T CB 0.777 69.706 68.868 0.102 0.000 1.074 118 T HN 0.652 nan 8.240 nan 0.000 0.519 119 T N 0.376 115.059 114.554 0.214 0.000 2.932 119 T HA 0.515 4.866 4.350 0.001 0.000 0.289 119 T C 0.692 175.266 174.700 -0.209 0.000 1.039 119 T CA -0.845 61.261 62.100 0.011 0.000 1.024 119 T CB 1.652 70.511 68.868 -0.015 0.000 1.090 119 T HN 0.141 nan 8.240 nan 0.000 0.496 120 N N 0.706 119.274 118.700 -0.220 0.000 2.250 120 N HA 0.121 4.862 4.740 0.001 0.000 0.181 120 N C 0.863 176.254 175.510 -0.199 0.000 1.017 120 N CA 1.207 54.085 53.050 -0.287 0.000 0.866 120 N CB -0.036 38.335 38.487 -0.193 0.000 0.985 120 N HN 0.956 nan 8.380 nan 0.000 0.429 121 T N -3.406 111.071 114.554 -0.128 0.000 2.907 121 T HA 0.338 4.689 4.350 0.001 0.000 0.290 121 T C 0.753 175.403 174.700 -0.085 0.000 1.066 121 T CA -0.810 61.234 62.100 -0.093 0.000 1.012 121 T CB 2.378 71.206 68.868 -0.066 0.000 1.184 121 T HN -0.047 nan 8.240 nan 0.000 0.522 122 E N 0.112 120.267 120.200 -0.075 0.000 2.106 122 E HA -0.168 4.183 4.350 0.001 0.000 0.192 122 E C 1.761 178.328 176.600 -0.054 0.000 0.984 122 E CA 1.075 57.426 56.400 -0.082 0.000 0.806 122 E CB 0.028 29.692 29.700 -0.060 0.000 0.750 122 E HN 0.828 nan 8.360 nan 0.000 0.458 123 E N 0.277 120.453 120.200 -0.039 0.000 2.085 123 E HA -0.252 4.099 4.350 0.001 0.000 0.194 123 E C 2.135 178.720 176.600 -0.026 0.000 0.994 123 E CA 1.402 57.786 56.400 -0.027 0.000 0.801 123 E CB 0.096 29.782 29.700 -0.024 0.000 0.743 123 E HN 0.314 nan 8.360 nan 0.000 0.453 124 Q N -0.541 119.239 119.800 -0.033 0.000 2.124 124 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 124 Q C 2.116 178.104 176.000 -0.020 0.000 0.977 124 Q CA 1.231 57.018 55.803 -0.026 0.000 0.850 124 Q CB -0.067 28.651 28.738 -0.033 0.000 0.901 124 Q HN 0.298 nan 8.270 nan 0.000 0.429 125 A N 0.676 123.479 122.820 -0.029 0.000 1.897 125 A HA -0.110 4.211 4.320 0.001 0.000 0.215 125 A C 2.039 179.616 177.584 -0.012 0.000 1.181 125 A CA 0.852 52.876 52.037 -0.022 0.000 0.620 125 A CB -0.537 18.434 19.000 -0.049 0.000 0.821 125 A HN 0.262 nan 8.150 nan 0.000 0.443 126 L N -0.615 120.599 121.223 -0.016 0.000 2.083 126 L HA -0.183 4.158 4.340 0.001 0.000 0.209 126 L C 2.133 179.002 176.870 -0.002 0.000 1.083 126 L CA 1.661 56.498 54.840 -0.006 0.000 0.752 126 L CB -0.481 41.574 42.059 -0.007 0.000 0.899 126 L HN 0.335 nan 8.230 nan 0.000 0.433 127 D N -0.156 120.241 120.400 -0.005 0.000 2.371 127 D HA -0.099 4.542 4.640 0.001 0.000 0.221 127 D C 1.694 177.994 176.300 -0.001 0.000 0.986 127 D CA 0.758 54.756 54.000 -0.004 0.000 0.899 127 D CB 0.245 41.041 40.800 -0.006 0.000 0.902 127 D HN 0.123 nan 8.370 nan 0.000 0.530 128 R N -1.100 119.401 120.500 0.001 0.000 2.543 128 R HA 0.422 4.763 4.340 0.001 0.000 0.323 128 R C 1.043 177.348 176.300 0.008 0.000 1.002 128 R CA 0.220 56.323 56.100 0.005 0.000 1.106 128 R CB 1.035 31.339 30.300 0.006 0.000 1.280 128 R HN -0.014 nan 8.270 nan 0.000 0.549 129 A N 0.172 122.998 122.820 0.009 0.000 2.169 129 A HA 0.330 4.651 4.320 0.001 0.000 0.210 129 A C 1.312 178.903 177.584 0.011 0.000 1.168 129 A CA 0.680 52.725 52.037 0.013 0.000 0.813 129 A CB 0.268 19.278 19.000 0.017 0.000 0.861 129 A HN 0.315 nan 8.150 nan 0.000 0.481 130 G N -0.530 108.275 108.800 0.008 0.000 2.165 130 G HA2 -0.164 3.797 3.960 0.001 0.000 0.226 130 G HA3 -0.164 3.797 3.960 0.001 0.000 0.226 130 G C -0.012 174.892 174.900 0.007 0.000 1.035 130 G CA 0.168 45.272 45.100 0.007 0.000 0.744 130 G HN 0.393 nan 8.290 nan 0.000 0.501 131 L N -0.628 120.599 121.223 0.007 0.000 2.466 131 L HA 0.311 4.652 4.340 0.001 0.000 0.257 131 L C -0.031 176.842 176.870 0.004 0.000 1.189 131 L CA -1.791 53.053 54.840 0.006 0.000 0.813 131 L CB 0.356 42.419 42.059 0.007 0.000 1.118 131 L HN -0.077 nan 8.230 nan 0.000 0.471 132 P HA -0.222 nan 4.420 nan 0.000 0.219 132 P C 1.000 178.301 177.300 0.002 0.000 1.158 132 P CA 1.857 64.958 63.100 0.003 0.000 0.895 132 P CB -0.082 31.620 31.700 0.003 0.000 0.792 133 T N -5.862 108.694 114.554 0.002 0.000 3.145 133 T HA 0.247 4.598 4.350 0.001 0.000 0.255 133 T C 0.597 175.297 174.700 0.000 0.000 1.039 133 T CA -0.363 61.738 62.100 0.001 0.000 0.928 133 T CB -0.469 68.399 68.868 0.000 0.000 1.029 133 T HN -0.122 nan 8.240 nan 0.000 0.554 134 S N 1.192 116.893 115.700 0.001 0.000 2.576 134 S HA 0.585 5.055 4.470 0.001 0.000 0.276 134 S C 1.642 176.243 174.600 0.001 0.000 1.339 134 S CA -0.251 57.950 58.200 0.001 0.000 1.039 134 S CB 1.109 64.311 63.200 0.002 0.000 0.902 134 S HN 0.543 nan 8.310 nan 0.000 0.516 135 A N 2.553 125.373 122.820 -0.000 0.000 1.929 135 A HA 0.078 4.399 4.320 0.001 0.000 0.216 135 A C 0.631 178.215 177.584 0.001 0.000 1.176 135 A CA 0.905 52.942 52.037 -0.000 0.000 0.628 135 A CB -0.089 18.910 19.000 -0.001 0.000 0.816 135 A HN 0.834 nan 8.150 nan 0.000 0.444 136 E N -1.759 118.442 120.200 0.001 0.000 2.446 136 E HA 0.431 4.782 4.350 0.001 0.000 0.276 136 E C -1.843 174.759 176.600 0.004 0.000 0.969 136 E CA -0.810 55.592 56.400 0.002 0.000 0.800 136 E CB 1.483 31.185 29.700 0.002 0.000 1.341 136 E HN 0.094 nan 8.360 nan 0.000 0.460 137 D N 0.947 121.350 120.400 0.004 0.000 2.440 137 D HA 0.149 4.790 4.640 0.001 0.000 0.252 137 D C 0.002 176.306 176.300 0.006 0.000 1.180 137 D CA -0.367 53.636 54.000 0.006 0.000 0.894 137 D CB 0.871 41.674 40.800 0.005 0.000 1.111 137 D HN 0.216 nan 8.370 nan 0.000 0.544 138 K N 1.628 122.032 120.400 0.007 0.000 2.288 138 K HA 0.031 4.351 4.320 0.001 0.000 0.201 138 K C 1.688 178.292 176.600 0.007 0.000 1.048 138 K CA 0.479 56.770 56.287 0.007 0.000 0.956 138 K CB 0.156 32.662 32.500 0.009 0.000 0.746 138 K HN 0.499 nan 8.250 nan 0.000 0.461 139 G N 1.253 110.058 108.800 0.008 0.000 2.402 139 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 139 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 139 G C 1.674 176.577 174.900 0.004 0.000 1.162 139 G CA 0.953 46.057 45.100 0.007 0.000 0.777 139 G HN 0.338 nan 8.290 nan 0.000 0.539 140 A N 0.476 123.299 122.820 0.004 0.000 1.873 140 A HA -0.043 4.277 4.320 0.001 0.000 0.215 140 A C 2.325 179.910 177.584 0.002 0.000 1.186 140 A CA 1.845 53.884 52.037 0.003 0.000 0.616 140 A CB -0.446 18.556 19.000 0.003 0.000 0.823 140 A HN 0.424 nan 8.150 nan 0.000 0.442 141 Q N -0.608 119.193 119.800 0.002 0.000 2.084 141 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 141 Q C 2.399 178.399 176.000 0.001 0.000 0.978 141 Q CA 1.425 57.229 55.803 0.002 0.000 0.844 141 Q CB -0.393 28.346 28.738 0.002 0.000 0.898 141 Q HN 0.684 nan 8.270 nan 0.000 0.426 142 A N 0.435 123.256 122.820 0.001 0.000 1.933 142 A HA -0.163 4.158 4.320 0.001 0.000 0.218 142 A C 2.202 179.785 177.584 -0.002 0.000 1.175 142 A CA 1.793 53.829 52.037 -0.001 0.000 0.628 142 A CB -0.716 18.283 19.000 -0.001 0.000 0.814 142 A HN 0.329 nan 8.150 nan 0.000 0.444 143 T N -0.358 114.195 114.554 -0.002 0.000 2.777 143 T HA -0.086 4.265 4.350 0.001 0.000 0.266 143 T C 1.878 176.577 174.700 -0.000 0.000 1.040 143 T CA 1.414 63.513 62.100 -0.002 0.000 1.141 143 T CB -0.437 68.429 68.868 -0.002 0.000 0.868 143 T HN 0.156 nan 8.240 nan 0.000 0.444 144 V N 1.999 121.913 119.914 0.000 0.000 2.287 144 V HA -0.204 3.917 4.120 0.001 0.000 0.248 144 V C 2.960 179.054 176.094 0.001 0.000 1.053 144 V CA 1.780 64.080 62.300 0.001 0.000 1.027 144 V CB -1.322 30.502 31.823 0.001 0.000 0.646 144 V HN 0.541 nan 8.190 nan 0.000 0.447 145 A N 0.005 122.825 122.820 0.001 0.000 1.883 145 A HA -0.157 4.163 4.320 0.001 0.000 0.217 145 A C 2.431 180.016 177.584 0.001 0.000 1.186 145 A CA 2.348 54.385 52.037 0.001 0.000 0.624 145 A CB -0.856 18.144 19.000 -0.000 0.000 0.822 145 A HN 0.592 nan 8.150 nan 0.000 0.444 146 A N -0.365 122.456 122.820 0.001 0.000 1.873 146 A HA -0.006 4.315 4.320 0.001 0.000 0.215 146 A C 2.192 179.779 177.584 0.005 0.000 1.186 146 A CA 1.488 53.526 52.037 0.002 0.000 0.616 146 A CB -0.599 18.400 19.000 -0.001 0.000 0.823 146 A HN 0.472 nan 8.150 nan 0.000 0.442 147 L N -0.843 120.382 121.223 0.004 0.000 2.056 147 L HA -0.156 4.185 4.340 0.001 0.000 0.207 147 L C 3.098 179.971 176.870 0.004 0.000 1.078 147 L CA 1.047 55.891 54.840 0.006 0.000 0.749 147 L CB -0.619 41.443 42.059 0.004 0.000 0.901 147 L HN 0.426 nan 8.230 nan 0.000 0.433 148 A N -0.186 122.635 122.820 0.003 0.000 1.902 148 A HA -0.181 4.140 4.320 0.001 0.000 0.217 148 A C 2.357 179.944 177.584 0.004 0.000 1.181 148 A CA 2.304 54.342 52.037 0.002 0.000 0.623 148 A CB -0.867 18.134 19.000 0.002 0.000 0.818 148 A HN 0.411 nan 8.150 nan 0.000 0.443 149 T N 0.190 114.747 114.554 0.005 0.000 2.857 149 T HA 0.086 4.436 4.350 0.001 0.000 0.266 149 T C 2.205 176.910 174.700 0.009 0.000 1.048 149 T CA 1.265 63.369 62.100 0.007 0.000 1.139 149 T CB -0.381 68.491 68.868 0.006 0.000 0.874 149 T HN 0.570 nan 8.240 nan 0.000 0.455 150 A N 1.330 124.155 122.820 0.009 0.000 1.902 150 A HA 0.047 4.368 4.320 0.001 0.000 0.217 150 A C 2.287 179.874 177.584 0.006 0.000 1.181 150 A CA 1.115 53.159 52.037 0.011 0.000 0.623 150 A CB -0.827 18.182 19.000 0.015 0.000 0.818 150 A HN 0.456 nan 8.150 nan 0.000 0.443 151 L N -0.876 120.347 121.223 0.001 0.000 2.093 151 L HA -0.135 4.205 4.340 0.001 0.000 0.208 151 L C 2.790 179.658 176.870 -0.004 0.000 1.085 151 L CA 1.649 56.484 54.840 -0.007 0.000 0.755 151 L CB -0.722 41.332 42.059 -0.009 0.000 0.904 151 L HN 0.347 nan 8.230 nan 0.000 0.435 152 T N 0.240 114.796 114.554 0.004 0.000 2.708 152 T HA -0.173 4.178 4.350 0.001 0.000 0.266 152 T C 1.939 176.651 174.700 0.020 0.000 1.037 152 T CA 1.251 63.358 62.100 0.011 0.000 1.146 152 T CB -0.234 68.641 68.868 0.011 0.000 0.865 152 T HN 0.190 nan 8.240 nan 0.000 0.435 153 L N 0.304 121.538 121.223 0.019 0.000 2.141 153 L HA -0.018 4.323 4.340 0.001 0.000 0.209 153 L C 2.828 179.719 176.870 0.035 0.000 1.094 153 L CA 1.089 55.945 54.840 0.026 0.000 0.763 153 L CB -0.421 41.651 42.059 0.021 0.000 0.908 153 L HN 0.149 nan 8.230 nan 0.000 0.437 154 R N -0.056 120.456 120.500 0.020 0.000 2.096 154 R HA -0.170 4.171 4.340 0.001 0.000 0.235 154 R C 2.277 178.591 176.300 0.024 0.000 1.127 154 R CA 1.185 57.291 56.100 0.010 0.000 0.968 154 R CB 0.024 30.306 30.300 -0.030 0.000 0.861 154 R HN 0.226 nan 8.270 nan 0.000 0.440 155 E N 0.326 120.542 120.200 0.027 0.000 2.158 155 E HA -0.103 4.248 4.350 0.001 0.000 0.191 155 E C 1.878 178.606 176.600 0.213 0.000 0.982 155 E CA 0.765 57.225 56.400 0.099 0.000 0.823 155 E CB 0.133 29.862 29.700 0.047 0.000 0.766 155 E HN 0.400 nan 8.360 nan 0.000 0.468 156 L N 0.022 121.313 121.223 0.115 0.000 2.240 156 L HA 0.006 4.347 4.340 0.001 0.000 0.211 156 L C 1.538 178.453 176.870 0.075 0.000 1.106 156 L CA 0.418 55.306 54.840 0.080 0.000 0.793 156 L CB 0.031 42.117 42.059 0.045 0.000 0.927 156 L HN -0.119 nan 8.230 nan 0.000 0.446 157 R N -0.218 120.347 120.500 0.108 0.000 2.531 157 R HA 0.495 4.836 4.340 0.001 0.000 0.260 157 R C 0.218 176.585 176.300 0.112 0.000 1.144 157 R CA -0.392 55.760 56.100 0.087 0.000 1.171 157 R CB 0.438 30.781 30.300 0.072 0.000 1.199 157 R HN 0.011 nan 8.270 nan 0.000 0.594 158 A N 2.282 125.136 122.820 0.057 0.000 2.537 158 A HA 0.057 4.378 4.320 0.001 0.000 0.260 158 A C -0.533 177.108 177.584 0.095 0.000 1.082 158 A CA 0.461 52.508 52.037 0.017 0.000 0.765 158 A CB -0.438 18.569 19.000 0.011 0.000 1.019 158 A HN 0.836 nan 8.150 nan 0.000 0.507 159 H N 1.466 120.536 119.070 0.000 0.000 3.287 159 H HA 0.415 4.971 4.556 0.001 0.000 0.329 159 H C -0.702 174.626 175.328 -0.000 0.000 1.130 159 H CA -0.041 56.007 56.048 -0.000 0.000 1.593 159 H CB -0.147 29.615 29.762 0.000 0.000 1.916 159 H HN 0.477 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.716 115.700 0.027 0.000 2.498 160 S HA 0.000 4.471 4.470 0.001 0.000 0.327 160 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 160 S CB 0.000 63.200 63.200 0.001 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517