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 1nih_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.136 176.094 0.070 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 H N 1.206 120.250 119.070 -0.043 0.000 2.589 2 H HA 0.803 5.349 4.556 -0.017 0.000 0.351 2 H C -1.941 173.358 175.328 -0.049 0.000 1.074 2 H CA -1.205 54.816 56.048 -0.046 0.000 1.203 2 H CB 1.612 31.352 29.762 -0.036 0.000 1.558 2 H HN 0.812 nan 8.280 nan 0.000 0.522 3 L N 3.674 124.764 121.223 -0.221 0.000 2.325 3 L HA 0.275 4.604 4.340 -0.017 0.000 0.278 3 L C 0.968 177.500 176.870 -0.563 0.000 1.023 3 L CA -1.029 53.632 54.840 -0.299 0.000 0.811 3 L CB 1.833 43.777 42.059 -0.192 0.000 1.249 3 L HN 0.837 nan 8.230 nan 0.000 0.431 4 T N -0.852 113.364 114.554 -0.562 0.000 2.906 4 T HA 0.022 4.362 4.350 -0.017 0.000 0.329 4 T C -1.630 172.920 174.700 -0.249 0.000 1.091 4 T CA -0.877 60.977 62.100 -0.410 0.000 1.127 4 T CB 0.378 69.112 68.868 -0.223 0.000 1.035 4 T HN 0.517 nan 8.240 nan 0.000 0.547 5 P HA -0.036 nan 4.420 nan 0.000 0.222 5 P C 1.268 178.508 177.300 -0.100 0.000 1.153 5 P CA 0.736 63.759 63.100 -0.127 0.000 0.798 5 P CB 0.112 31.756 31.700 -0.094 0.000 0.796 6 E N 1.283 121.430 120.200 -0.089 0.000 2.171 6 E HA -0.212 4.128 4.350 -0.017 0.000 0.197 6 E C 1.764 178.314 176.600 -0.082 0.000 0.997 6 E CA 1.257 57.614 56.400 -0.071 0.000 0.810 6 E CB -1.082 28.583 29.700 -0.058 0.000 0.738 6 E HN 0.465 nan 8.360 nan 0.000 0.467 7 E N 0.593 120.728 120.200 -0.110 0.000 2.076 7 E HA -0.079 4.261 4.350 -0.017 0.000 0.190 7 E C 2.051 178.569 176.600 -0.137 0.000 0.979 7 E CA 0.796 57.123 56.400 -0.121 0.000 0.807 7 E CB 0.011 29.626 29.700 -0.142 0.000 0.761 7 E HN 0.064 nan 8.360 nan 0.000 0.454 8 K N 0.645 120.961 120.400 -0.140 0.000 2.057 8 K HA -0.099 4.211 4.320 -0.017 0.000 0.206 8 K C 2.225 178.763 176.600 -0.104 0.000 1.050 8 K CA 1.560 57.764 56.287 -0.137 0.000 0.935 8 K CB 0.021 32.443 32.500 -0.130 0.000 0.715 8 K HN 0.063 nan 8.250 nan 0.000 0.439 9 S N -0.381 115.272 115.700 -0.078 0.000 2.470 9 S HA 0.076 4.536 4.470 -0.017 0.000 0.225 9 S C 2.097 176.677 174.600 -0.033 0.000 1.006 9 S CA 0.483 58.653 58.200 -0.049 0.000 0.934 9 S CB -0.012 63.165 63.200 -0.039 0.000 0.778 9 S HN 0.270 nan 8.310 nan 0.000 0.517 10 A N 2.099 124.892 122.820 -0.045 0.000 1.859 10 A HA -0.053 4.257 4.320 -0.017 0.000 0.217 10 A C 2.407 179.999 177.584 0.013 0.000 1.198 10 A CA 2.122 54.147 52.037 -0.020 0.000 0.629 10 A CB -1.377 17.597 19.000 -0.043 0.000 0.830 10 A HN 0.447 nan 8.150 nan 0.000 0.446 11 V N -0.835 119.027 119.914 -0.086 0.000 2.295 11 V HA -0.215 3.895 4.120 -0.017 0.000 0.246 11 V C 2.778 178.922 176.094 0.082 0.000 1.049 11 V CA 2.523 64.713 62.300 -0.183 0.000 1.024 11 V CB -1.091 30.462 31.823 -0.448 0.000 0.648 11 V HN 0.635 nan 8.190 nan 0.000 0.447 12 T N -0.056 114.515 114.554 0.028 0.000 2.746 12 T HA -0.153 4.186 4.350 -0.017 0.000 0.267 12 T C 1.992 176.774 174.700 0.136 0.000 1.039 12 T CA 1.642 63.793 62.100 0.085 0.000 1.142 12 T CB -0.343 68.525 68.868 0.000 0.000 0.866 12 T HN 0.567 nan 8.240 nan 0.000 0.444 13 A N 1.644 124.515 122.820 0.086 0.000 1.858 13 A HA 0.003 4.313 4.320 -0.017 0.000 0.216 13 A C 2.284 179.904 177.584 0.059 0.000 1.190 13 A CA 1.030 53.105 52.037 0.062 0.000 0.617 13 A CB -0.946 18.068 19.000 0.025 0.000 0.827 13 A HN 0.402 nan 8.150 nan 0.000 0.443 14 L N -1.006 120.255 121.223 0.064 0.000 1.990 14 L HA -0.214 4.116 4.340 -0.017 0.000 0.213 14 L C 2.398 179.289 176.870 0.035 0.000 1.072 14 L CA 2.279 57.087 54.840 -0.053 0.000 0.755 14 L CB -0.958 41.177 42.059 0.125 0.000 0.889 14 L HN 0.807 nan 8.230 nan 0.000 0.432 15 W N 0.621 121.991 121.300 0.118 0.000 2.425 15 W HA -0.114 4.536 4.660 -0.017 0.000 0.277 15 W C 1.908 178.506 176.519 0.131 0.000 1.231 15 W CA 1.143 58.601 57.345 0.189 0.000 1.248 15 W CB -0.212 29.391 29.460 0.239 0.000 1.117 15 W HN 0.286 nan 8.180 nan 0.000 0.568 16 G N 0.781 109.695 108.800 0.190 0.000 2.443 16 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.219 16 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.219 16 G C 1.421 176.334 174.900 0.021 0.000 1.131 16 G CA 0.529 45.686 45.100 0.095 0.000 0.775 16 G HN 0.239 nan 8.290 nan 0.000 0.547 17 K N -0.099 120.307 120.400 0.010 0.000 2.444 17 K HA 0.256 4.565 4.320 -0.017 0.000 0.193 17 K C 0.311 176.986 176.600 0.124 0.000 1.024 17 K CA -0.392 55.931 56.287 0.060 0.000 1.077 17 K CB 0.750 33.278 32.500 0.047 0.000 0.833 17 K HN 0.126 nan 8.250 nan 0.000 0.517 18 V N 2.109 121.988 119.914 -0.060 0.000 2.881 18 V HA -0.001 4.109 4.120 -0.017 0.000 0.303 18 V C 0.376 176.365 176.094 -0.175 0.000 1.070 18 V CA -0.698 61.511 62.300 -0.152 0.000 1.074 18 V CB 1.144 32.542 31.823 -0.708 0.000 1.012 18 V HN 0.247 nan 8.190 nan 0.000 0.482 19 N N 2.488 121.090 118.700 -0.163 0.000 2.602 19 N HA 0.135 4.865 4.740 -0.017 0.000 0.238 19 N C 0.612 176.017 175.510 -0.175 0.000 1.084 19 N CA -0.117 52.856 53.050 -0.128 0.000 0.952 19 N CB 1.309 39.752 38.487 -0.073 0.000 1.244 19 N HN 0.437 nan 8.380 nan 0.000 0.512 20 V N 1.365 121.198 119.914 -0.135 0.000 2.809 20 V HA -0.105 4.005 4.120 -0.017 0.000 0.256 20 V C 1.314 177.379 176.094 -0.049 0.000 1.080 20 V CA 0.989 63.235 62.300 -0.090 0.000 1.102 20 V CB -0.342 31.492 31.823 0.018 0.000 0.705 20 V HN 0.366 nan 8.190 nan 0.000 0.475 21 D N 0.867 121.243 120.400 -0.040 0.000 2.077 21 D HA -0.186 4.444 4.640 -0.017 0.000 0.193 21 D C 2.198 178.467 176.300 -0.053 0.000 0.989 21 D CA 1.816 55.799 54.000 -0.029 0.000 0.831 21 D CB -0.245 40.545 40.800 -0.017 0.000 0.979 21 D HN 0.539 nan 8.370 nan 0.000 0.449 22 E N 0.190 120.346 120.200 -0.073 0.000 2.208 22 E HA -0.080 4.260 4.350 -0.017 0.000 0.193 22 E C 1.841 178.339 176.600 -0.170 0.000 0.988 22 E CA 0.340 56.687 56.400 -0.088 0.000 0.828 22 E CB 0.302 29.970 29.700 -0.053 0.000 0.763 22 E HN 0.026 nan 8.360 nan 0.000 0.478 23 V N 0.443 120.188 119.914 -0.282 0.000 2.871 23 V HA -0.084 4.026 4.120 -0.017 0.000 0.256 23 V C 2.215 178.192 176.094 -0.196 0.000 1.082 23 V CA 1.282 63.374 62.300 -0.347 0.000 1.105 23 V CB -0.435 31.091 31.823 -0.495 0.000 0.713 23 V HN 0.386 nan 8.190 nan 0.000 0.473 24 G N 1.093 109.813 108.800 -0.134 0.000 2.679 24 G HA2 -0.235 3.715 3.960 -0.017 0.000 0.217 24 G HA3 -0.235 3.715 3.960 -0.017 0.000 0.217 24 G C 1.653 176.519 174.900 -0.056 0.000 1.267 24 G CA 1.043 46.103 45.100 -0.067 0.000 0.799 24 G HN 0.546 nan 8.290 nan 0.000 0.606 25 G N -0.135 108.635 108.800 -0.050 0.000 2.432 25 G HA2 -0.099 3.851 3.960 -0.017 0.000 0.219 25 G HA3 -0.099 3.851 3.960 -0.017 0.000 0.219 25 G C 1.678 176.546 174.900 -0.053 0.000 1.135 25 G CA 1.132 46.209 45.100 -0.037 0.000 0.767 25 G HN 0.475 nan 8.290 nan 0.000 0.550 26 E N 0.463 120.618 120.200 -0.075 0.000 2.072 26 E HA -0.022 4.318 4.350 -0.017 0.000 0.190 26 E C 2.993 179.541 176.600 -0.087 0.000 0.982 26 E CA 0.794 57.147 56.400 -0.078 0.000 0.803 26 E CB -0.163 29.487 29.700 -0.083 0.000 0.755 26 E HN 0.368 nan 8.360 nan 0.000 0.453 27 A N 1.252 124.013 122.820 -0.098 0.000 1.877 27 A HA -0.169 4.140 4.320 -0.017 0.000 0.216 27 A C 2.192 179.742 177.584 -0.057 0.000 1.186 27 A CA 1.152 53.138 52.037 -0.085 0.000 0.620 27 A CB -0.550 18.390 19.000 -0.101 0.000 0.822 27 A HN 0.220 nan 8.150 nan 0.000 0.443 28 L N -0.403 120.790 121.223 -0.050 0.000 2.131 28 L HA 0.117 4.447 4.340 -0.017 0.000 0.206 28 L C 2.430 179.248 176.870 -0.086 0.000 1.087 28 L CA 1.771 56.581 54.840 -0.050 0.000 0.767 28 L CB -0.838 41.201 42.059 -0.034 0.000 0.917 28 L HN 0.333 nan 8.230 nan 0.000 0.441 29 G N -0.310 108.446 108.800 -0.074 0.000 2.628 29 G HA2 -0.349 3.601 3.960 -0.017 0.000 0.217 29 G HA3 -0.349 3.601 3.960 -0.017 0.000 0.217 29 G C 1.713 176.563 174.900 -0.083 0.000 1.240 29 G CA 1.079 46.135 45.100 -0.073 0.000 0.792 29 G HN 0.372 nan 8.290 nan 0.000 0.593 30 R N -0.410 120.037 120.500 -0.088 0.000 2.193 30 R HA 0.035 4.364 4.340 -0.017 0.000 0.229 30 R C 2.508 178.744 176.300 -0.106 0.000 1.110 30 R CA 0.820 56.853 56.100 -0.110 0.000 0.988 30 R CB -0.375 29.855 30.300 -0.116 0.000 0.871 30 R HN 0.392 nan 8.270 nan 0.000 0.458 31 L N 0.486 121.680 121.223 -0.049 0.000 2.017 31 L HA -0.160 4.170 4.340 -0.017 0.000 0.208 31 L C 1.695 178.542 176.870 -0.039 0.000 1.073 31 L CA 1.727 56.580 54.840 0.023 0.000 0.745 31 L CB -0.252 41.839 42.059 0.053 0.000 0.894 31 L HN 0.067 nan 8.230 nan 0.000 0.432 32 L N -1.462 119.719 121.223 -0.070 0.000 2.217 32 L HA -0.053 4.277 4.340 -0.017 0.000 0.211 32 L C 2.310 179.121 176.870 -0.099 0.000 1.107 32 L CA 1.046 55.843 54.840 -0.070 0.000 0.783 32 L CB -0.652 41.356 42.059 -0.085 0.000 0.919 32 L HN 0.097 nan 8.230 nan 0.000 0.442 33 V N -1.804 118.036 119.914 -0.124 0.000 2.346 33 V HA -0.153 3.956 4.120 -0.017 0.000 0.244 33 V C 2.223 178.180 176.094 -0.228 0.000 1.037 33 V CA 1.226 63.442 62.300 -0.141 0.000 1.029 33 V CB -0.047 31.699 31.823 -0.127 0.000 0.663 33 V HN 0.187 nan 8.190 nan 0.000 0.454 34 V N -1.655 118.043 119.914 -0.361 0.000 2.649 34 V HA -0.030 4.080 4.120 -0.017 0.000 0.248 34 V C 0.694 176.235 176.094 -0.921 0.000 1.054 34 V CA 1.018 62.950 62.300 -0.613 0.000 1.073 34 V CB -0.439 30.924 31.823 -0.766 0.000 0.699 34 V HN 0.593 nan 8.190 nan 0.000 0.463 35 Y N 0.440 120.503 120.300 -0.394 0.000 2.747 35 Y HA 0.393 4.933 4.550 -0.016 0.000 0.362 35 Y C -1.713 173.661 175.900 -0.876 0.000 1.026 35 Y CA -3.205 54.318 58.100 -0.961 0.000 1.135 35 Y CB 0.186 37.996 38.460 -1.083 0.000 1.175 35 Y HN 0.175 nan 8.280 nan 0.000 0.643 36 P HA -0.177 nan 4.420 nan 0.000 0.221 36 P C 1.047 178.371 177.300 0.041 0.000 1.145 36 P CA 1.415 64.469 63.100 -0.076 0.000 0.795 36 P CB -0.099 31.628 31.700 0.045 0.000 0.775 37 W N 0.640 121.996 121.300 0.093 0.000 2.825 37 W HA 0.026 4.678 4.660 -0.012 0.000 0.243 37 W C 1.353 177.902 176.519 0.049 0.000 1.293 37 W CA 1.163 58.535 57.345 0.044 0.000 1.403 37 W CB -2.242 27.240 29.460 0.037 0.000 1.134 37 W HN -0.079 nan 8.180 nan 0.000 0.666 38 T N -1.903 112.582 114.554 -0.115 0.000 3.113 38 T HA -0.100 4.239 4.350 -0.017 0.000 0.263 38 T C 1.434 176.255 174.700 0.201 0.000 1.143 38 T CA 1.135 63.297 62.100 0.103 0.000 1.090 38 T CB -0.394 68.518 68.868 0.072 0.000 0.922 38 T HN 0.458 nan 8.240 nan 0.000 0.521 39 Q N 0.521 120.390 119.800 0.114 0.000 2.369 39 Q HA 0.048 4.378 4.340 -0.017 0.000 0.206 39 Q C 2.488 178.498 176.000 0.017 0.000 0.963 39 Q CA 0.373 56.263 55.803 0.145 0.000 0.894 39 Q CB -0.221 28.566 28.738 0.083 0.000 0.965 39 Q HN 0.561 nan 8.270 nan 0.000 0.475 40 R N 0.900 121.320 120.500 -0.132 0.000 2.117 40 R HA -0.182 4.148 4.340 -0.017 0.000 0.243 40 R C 0.905 176.902 176.300 -0.504 0.000 1.143 40 R CA 1.524 57.425 56.100 -0.332 0.000 0.968 40 R CB -0.223 29.812 30.300 -0.442 0.000 0.863 40 R HN 0.256 nan 8.270 nan 0.000 0.444 41 F N -0.786 119.003 119.950 -0.269 0.000 2.797 41 F HA 0.173 4.688 4.527 -0.020 0.000 0.302 41 F C 0.449 175.753 175.800 -0.826 0.000 1.130 41 F CA 0.088 57.758 58.000 -0.550 0.000 1.387 41 F CB 0.276 38.817 39.000 -0.766 0.000 1.107 41 F HN -0.097 nan 8.300 nan 0.000 0.577 42 F N -0.186 119.685 119.950 -0.131 0.000 2.835 42 F HA 0.239 4.757 4.527 -0.015 0.000 0.342 42 F C 1.339 177.017 175.800 -0.203 0.000 1.202 42 F CA -0.782 56.968 58.000 -0.418 0.000 1.240 42 F CB -0.295 38.329 39.000 -0.627 0.000 1.005 42 F HN -0.043 nan 8.300 nan 0.000 0.507 43 E N -0.543 119.678 120.200 0.035 0.000 2.274 43 E HA -0.139 4.200 4.350 -0.017 0.000 0.194 43 E C 2.178 178.863 176.600 0.141 0.000 0.996 43 E CA 1.107 57.555 56.400 0.081 0.000 0.840 43 E CB -0.077 29.644 29.700 0.035 0.000 0.772 43 E HN 0.355 nan 8.360 nan 0.000 0.491 44 S N 0.258 116.069 115.700 0.185 0.000 2.474 44 S HA -0.090 4.370 4.470 -0.017 0.000 0.235 44 S C 1.394 176.192 174.600 0.330 0.000 0.997 44 S CA 0.382 58.720 58.200 0.229 0.000 0.949 44 S CB -0.231 63.108 63.200 0.230 0.000 0.766 44 S HN 0.096 nan 8.310 nan 0.000 0.517 45 F N 1.725 121.724 119.950 0.081 0.000 2.789 45 F HA 0.404 4.923 4.527 -0.015 0.000 0.300 45 F C 1.871 177.698 175.800 0.045 0.000 1.132 45 F CA -0.047 57.995 58.000 0.070 0.000 1.404 45 F CB -0.047 39.011 39.000 0.096 0.000 1.114 45 F HN 0.473 nan 8.300 nan 0.000 0.584 46 G N -0.126 108.806 108.800 0.220 0.000 2.516 46 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.220 46 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.220 46 G C -0.901 174.060 174.900 0.102 0.000 1.165 46 G CA -0.401 44.772 45.100 0.121 0.000 1.013 46 G HN 0.040 nan 8.290 nan 0.000 0.590 47 D N 1.562 122.005 120.400 0.072 0.000 2.374 47 D HA 0.531 5.161 4.640 -0.017 0.000 0.240 47 D C 1.110 177.444 176.300 0.057 0.000 1.229 47 D CA 0.068 54.099 54.000 0.053 0.000 0.895 47 D CB 0.198 41.018 40.800 0.034 0.000 1.046 47 D HN 0.397 nan 8.370 nan 0.000 0.498 48 L N 2.357 123.614 121.223 0.058 0.000 3.066 48 L HA 0.096 4.426 4.340 -0.017 0.000 0.265 48 L C 1.631 178.519 176.870 0.029 0.000 1.232 48 L CA -0.092 54.777 54.840 0.049 0.000 1.031 48 L CB 0.278 42.376 42.059 0.065 0.000 1.379 48 L HN 0.236 nan 8.230 nan 0.000 0.563 49 S N -1.763 113.951 115.700 0.024 0.000 2.406 49 S HA 0.007 4.467 4.470 -0.017 0.000 0.224 49 S C 1.097 175.702 174.600 0.008 0.000 1.030 49 S CA 0.503 58.713 58.200 0.017 0.000 0.958 49 S CB -0.316 62.894 63.200 0.017 0.000 0.811 49 S HN 0.473 nan 8.310 nan 0.000 0.489 50 T N -1.198 113.357 114.554 0.003 0.000 2.950 50 T HA 0.533 4.872 4.350 -0.017 0.000 0.288 50 T C -2.518 172.174 174.700 -0.013 0.000 1.035 50 T CA -2.055 60.042 62.100 -0.006 0.000 1.028 50 T CB 1.293 70.157 68.868 -0.006 0.000 1.109 50 T HN -0.214 nan 8.240 nan 0.000 0.514 51 P HA -0.102 nan 4.420 nan 0.000 0.216 51 P C 0.969 178.252 177.300 -0.028 0.000 1.150 51 P CA 1.160 64.240 63.100 -0.034 0.000 0.843 51 P CB 0.059 31.734 31.700 -0.042 0.000 0.787 52 D N -0.988 119.399 120.400 -0.021 0.000 2.162 52 D HA -0.024 4.606 4.640 -0.017 0.000 0.203 52 D C 1.978 178.271 176.300 -0.012 0.000 0.967 52 D CA 1.095 55.085 54.000 -0.018 0.000 0.840 52 D CB -0.259 40.532 40.800 -0.015 0.000 0.972 52 D HN 0.064 nan 8.370 nan 0.000 0.482 53 A N 1.276 124.092 122.820 -0.007 0.000 1.892 53 A HA -0.165 4.145 4.320 -0.017 0.000 0.218 53 A C 2.552 180.138 177.584 0.004 0.000 1.188 53 A CA 1.265 53.303 52.037 0.001 0.000 0.631 53 A CB -0.861 18.144 19.000 0.008 0.000 0.822 53 A HN 0.116 nan 8.150 nan 0.000 0.447 54 V N -0.262 119.651 119.914 -0.001 0.000 2.343 54 V HA -0.253 3.857 4.120 -0.017 0.000 0.247 54 V C 2.592 178.680 176.094 -0.011 0.000 1.051 54 V CA 1.986 64.285 62.300 -0.003 0.000 1.036 54 V CB -0.578 31.233 31.823 -0.021 0.000 0.654 54 V HN 0.514 nan 8.190 nan 0.000 0.451 55 M N 0.061 119.649 119.600 -0.020 0.000 2.388 55 M HA 0.110 4.580 4.480 -0.017 0.000 0.265 55 M C 2.183 178.473 176.300 -0.017 0.000 1.088 55 M CA 1.512 56.797 55.300 -0.024 0.000 1.134 55 M CB -1.456 31.127 32.600 -0.030 0.000 1.384 55 M HN 0.403 nan 8.290 nan 0.000 0.447 56 G N 0.211 109.003 108.800 -0.012 0.000 2.551 56 G HA2 -0.117 3.833 3.960 -0.017 0.000 0.216 56 G HA3 -0.117 3.833 3.960 -0.017 0.000 0.216 56 G C 0.789 175.682 174.900 -0.011 0.000 1.137 56 G CA -0.090 45.003 45.100 -0.011 0.000 0.798 56 G HN 0.365 nan 8.290 nan 0.000 0.536 57 N N 1.600 120.297 118.700 -0.004 0.000 2.427 57 N HA 0.100 4.830 4.740 -0.017 0.000 0.269 57 N C -1.245 174.250 175.510 -0.025 0.000 1.235 57 N CA -1.826 51.221 53.050 -0.004 0.000 0.934 57 N CB 1.841 40.345 38.487 0.028 0.000 1.121 57 N HN 0.043 nan 8.380 nan 0.000 0.480 58 P HA -0.047 nan 4.420 nan 0.000 0.229 58 P C 0.606 177.842 177.300 -0.108 0.000 1.160 58 P CA 0.932 63.996 63.100 -0.060 0.000 0.777 58 P CB 0.543 32.210 31.700 -0.053 0.000 0.814 59 K N -0.384 119.891 120.400 -0.210 0.000 2.167 59 K HA 0.011 4.321 4.320 -0.017 0.000 0.203 59 K C 2.009 178.428 176.600 -0.302 0.000 1.052 59 K CA 0.568 56.589 56.287 -0.444 0.000 0.956 59 K CB -0.317 31.627 32.500 -0.927 0.000 0.735 59 K HN -0.065 nan 8.250 nan 0.000 0.451 60 V N 2.030 121.910 119.914 -0.056 0.000 2.295 60 V HA -0.276 3.834 4.120 -0.017 0.000 0.246 60 V C 1.871 178.007 176.094 0.070 0.000 1.049 60 V CA 1.789 64.171 62.300 0.136 0.000 1.024 60 V CB -0.316 31.560 31.823 0.088 0.000 0.648 60 V HN 0.295 nan 8.190 nan 0.000 0.447 61 K N 0.573 120.981 120.400 0.013 0.000 2.057 61 K HA -0.088 4.221 4.320 -0.017 0.000 0.207 61 K C 2.295 178.906 176.600 0.019 0.000 1.049 61 K CA 1.450 57.740 56.287 0.005 0.000 0.931 61 K CB -0.467 32.025 32.500 -0.013 0.000 0.714 61 K HN 0.456 nan 8.250 nan 0.000 0.440 62 A N 1.194 124.022 122.820 0.014 0.000 1.877 62 A HA -0.228 4.081 4.320 -0.017 0.000 0.216 62 A C 2.012 179.658 177.584 0.103 0.000 1.186 62 A CA 1.881 53.938 52.037 0.033 0.000 0.620 62 A CB -0.750 18.250 19.000 -0.000 0.000 0.822 62 A HN 0.414 nan 8.150 nan 0.000 0.443 63 H N -0.698 118.409 119.070 0.062 0.000 2.529 63 H HA 0.135 4.681 4.556 -0.017 0.000 0.277 63 H C 2.003 177.404 175.328 0.122 0.000 0.999 63 H CA 1.127 57.263 56.048 0.147 0.000 1.256 63 H CB -0.294 29.659 29.762 0.319 0.000 1.402 63 H HN 0.362 nan 8.280 nan 0.000 0.566 64 G N 0.404 109.261 108.800 0.095 0.000 2.408 64 G HA2 -0.312 3.638 3.960 -0.017 0.000 0.217 64 G HA3 -0.312 3.638 3.960 -0.017 0.000 0.217 64 G C 1.683 176.583 174.900 0.001 0.000 1.150 64 G CA 0.783 45.898 45.100 0.025 0.000 0.776 64 G HN 0.454 nan 8.290 nan 0.000 0.542 65 K N 0.580 120.985 120.400 0.008 0.000 2.147 65 K HA -0.014 4.296 4.320 -0.017 0.000 0.205 65 K C 2.272 178.885 176.600 0.022 0.000 1.049 65 K CA 1.580 57.876 56.287 0.016 0.000 0.936 65 K CB -0.167 32.342 32.500 0.016 0.000 0.722 65 K HN 0.298 nan 8.250 nan 0.000 0.446 66 K N 0.062 120.451 120.400 -0.019 0.000 2.044 66 K HA -0.040 4.269 4.320 -0.017 0.000 0.204 66 K C 1.849 178.425 176.600 -0.039 0.000 1.049 66 K CA 1.056 57.321 56.287 -0.036 0.000 0.945 66 K CB 0.020 32.470 32.500 -0.083 0.000 0.724 66 K HN 0.001 nan 8.250 nan 0.000 0.440 67 V N 1.827 121.676 119.914 -0.110 0.000 2.278 67 V HA -0.301 3.809 4.120 -0.017 0.000 0.251 67 V C 2.265 178.443 176.094 0.140 0.000 1.062 67 V CA 1.821 64.132 62.300 0.018 0.000 1.038 67 V CB -0.318 31.508 31.823 0.005 0.000 0.646 67 V HN 0.411 nan 8.190 nan 0.000 0.447 68 L N -0.523 120.776 121.223 0.126 0.000 2.307 68 L HA 0.077 4.407 4.340 -0.017 0.000 0.211 68 L C 2.432 179.492 176.870 0.317 0.000 1.099 68 L CA 1.085 56.069 54.840 0.240 0.000 0.816 68 L CB -0.665 41.482 42.059 0.148 0.000 0.952 68 L HN 0.476 nan 8.230 nan 0.000 0.455 69 G N -0.339 108.585 108.800 0.206 0.000 2.418 69 G HA2 -0.293 3.657 3.960 -0.017 0.000 0.217 69 G HA3 -0.293 3.657 3.960 -0.017 0.000 0.217 69 G C 1.678 176.702 174.900 0.206 0.000 1.158 69 G CA 0.761 45.984 45.100 0.204 0.000 0.771 69 G HN 0.471 nan 8.290 nan 0.000 0.545 70 A N 0.190 123.126 122.820 0.194 0.000 1.972 70 A HA 0.052 4.362 4.320 -0.017 0.000 0.219 70 A C 2.132 179.878 177.584 0.269 0.000 1.169 70 A CA 1.470 53.624 52.037 0.196 0.000 0.635 70 A CB -0.514 18.623 19.000 0.228 0.000 0.810 70 A HN 0.383 nan 8.150 nan 0.000 0.446 71 F N 0.903 120.973 119.950 0.200 0.000 2.102 71 F HA -0.166 4.350 4.527 -0.018 0.000 0.298 71 F C 2.656 178.486 175.800 0.049 0.000 1.105 71 F CA 1.983 60.082 58.000 0.166 0.000 1.239 71 F CB -0.272 38.814 39.000 0.142 0.000 0.991 71 F HN 0.199 nan 8.300 nan 0.000 0.474 72 S N 0.117 115.961 115.700 0.241 0.000 2.382 72 S HA -0.193 4.266 4.470 -0.017 0.000 0.228 72 S C 1.470 176.060 174.600 -0.018 0.000 1.027 72 S CA 1.414 59.685 58.200 0.118 0.000 0.991 72 S CB -0.473 62.998 63.200 0.451 0.000 0.823 72 S HN 0.449 nan 8.310 nan 0.000 0.469 73 D N 1.192 121.600 120.400 0.014 0.000 2.104 73 D HA -0.072 4.558 4.640 -0.017 0.000 0.194 73 D C 2.036 178.303 176.300 -0.055 0.000 0.994 73 D CA 1.390 55.377 54.000 -0.022 0.000 0.830 73 D CB -0.867 39.866 40.800 -0.113 0.000 0.959 73 D HN 0.474 nan 8.370 nan 0.000 0.452 74 G N -0.211 108.465 108.800 -0.206 0.000 2.650 74 G HA2 -0.105 3.845 3.960 -0.017 0.000 0.214 74 G HA3 -0.105 3.845 3.960 -0.017 0.000 0.214 74 G C 1.412 176.192 174.900 -0.200 0.000 1.136 74 G CA -0.058 44.933 45.100 -0.181 0.000 0.789 74 G HN 0.156 nan 8.290 nan 0.000 0.536 75 L N 0.728 121.742 121.223 -0.348 0.000 2.376 75 L HA 0.285 4.615 4.340 -0.017 0.000 0.219 75 L C 2.752 179.459 176.870 -0.272 0.000 1.133 75 L CA 1.211 55.809 54.840 -0.403 0.000 0.816 75 L CB 0.010 41.689 42.059 -0.634 0.000 0.933 75 L HN 0.213 nan 8.230 nan 0.000 0.449 76 A N -2.369 120.311 122.820 -0.233 0.000 2.251 76 A HA 0.038 4.348 4.320 -0.017 0.000 0.209 76 A C 0.421 177.512 177.584 -0.822 0.000 1.187 76 A CA 0.394 52.211 52.037 -0.368 0.000 0.823 76 A CB -0.635 18.200 19.000 -0.274 0.000 0.846 76 A HN 0.580 nan 8.150 nan 0.000 0.486 77 H N -1.949 117.027 119.070 -0.158 0.000 2.924 77 H HA 0.258 4.804 4.556 -0.017 0.000 0.229 77 H C 0.440 175.687 175.328 -0.135 0.000 1.345 77 H CA -0.480 55.482 56.048 -0.145 0.000 1.044 77 H CB 0.252 29.906 29.762 -0.180 0.000 2.221 77 H HN 0.179 nan 8.280 nan 0.000 0.574 78 L N 0.590 121.754 121.223 -0.098 0.000 2.549 78 L HA -0.096 4.234 4.340 -0.017 0.000 0.230 78 L C 1.234 178.075 176.870 -0.048 0.000 1.162 78 L CA 1.441 56.229 54.840 -0.087 0.000 0.834 78 L CB -0.022 41.960 42.059 -0.128 0.000 0.947 78 L HN 0.443 nan 8.230 nan 0.000 0.452 79 D N -1.515 118.868 120.400 -0.029 0.000 2.355 79 D HA 0.013 4.643 4.640 -0.017 0.000 0.206 79 D C 0.593 176.888 176.300 -0.008 0.000 1.010 79 D CA 0.390 54.380 54.000 -0.017 0.000 0.875 79 D CB 0.318 41.106 40.800 -0.021 0.000 0.966 79 D HN 0.282 nan 8.370 nan 0.000 0.512 80 N N 0.308 119.009 118.700 0.002 0.000 2.664 80 N HA 0.110 4.840 4.740 -0.017 0.000 0.287 80 N C 0.579 176.079 175.510 -0.016 0.000 1.869 80 N CA -0.001 53.044 53.050 -0.009 0.000 0.832 80 N CB 0.026 38.517 38.487 0.005 0.000 1.293 80 N HN -0.141 nan 8.380 nan 0.000 0.498 81 L N 0.121 121.345 121.223 0.001 0.000 2.093 81 L HA -0.024 4.306 4.340 -0.017 0.000 0.208 81 L C 2.040 178.972 176.870 0.103 0.000 1.085 81 L CA 0.968 55.858 54.840 0.084 0.000 0.755 81 L CB -0.113 42.007 42.059 0.101 0.000 0.904 81 L HN 0.352 nan 8.230 nan 0.000 0.435 82 K N 0.039 120.427 120.400 -0.020 0.000 2.032 82 K HA -0.130 4.180 4.320 -0.017 0.000 0.209 82 K C 2.077 178.669 176.600 -0.013 0.000 1.048 82 K CA 1.488 57.730 56.287 -0.075 0.000 0.927 82 K CB -0.426 31.927 32.500 -0.246 0.000 0.712 82 K HN 0.371 nan 8.250 nan 0.000 0.441 83 G N -0.276 108.494 108.800 -0.050 0.000 2.430 83 G HA2 -0.160 3.790 3.960 -0.017 0.000 0.216 83 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.216 83 G C 1.371 176.188 174.900 -0.138 0.000 1.146 83 G CA 0.953 46.017 45.100 -0.060 0.000 0.793 83 G HN 0.231 nan 8.290 nan 0.000 0.537 84 T N 0.951 115.361 114.554 -0.240 0.000 2.720 84 T HA -0.089 4.250 4.350 -0.017 0.000 0.268 84 T C 1.653 176.051 174.700 -0.503 0.000 1.037 84 T CA 0.912 62.727 62.100 -0.476 0.000 1.144 84 T CB -0.261 68.208 68.868 -0.664 0.000 0.864 84 T HN 0.229 nan 8.240 nan 0.000 0.444 85 F N 0.599 120.487 119.950 -0.103 0.000 2.678 85 F HA 0.578 5.095 4.527 -0.016 0.000 0.305 85 F C 2.173 177.964 175.800 -0.016 0.000 1.090 85 F CA -0.812 57.143 58.000 -0.075 0.000 1.272 85 F CB -0.580 38.356 39.000 -0.108 0.000 1.060 85 F HN 0.082 nan 8.300 nan 0.000 0.576 86 A N 0.199 123.104 122.820 0.141 0.000 1.915 86 A HA -0.272 4.038 4.320 -0.017 0.000 0.220 86 A C 2.305 179.951 177.584 0.103 0.000 1.198 86 A CA 2.811 54.931 52.037 0.138 0.000 0.647 86 A CB -1.238 17.815 19.000 0.088 0.000 0.825 86 A HN 0.332 nan 8.150 nan 0.000 0.456 87 T N 0.437 115.031 114.554 0.068 0.000 2.643 87 T HA -0.088 4.252 4.350 -0.017 0.000 0.264 87 T C 1.787 176.553 174.700 0.109 0.000 1.045 87 T CA 1.551 63.687 62.100 0.059 0.000 1.155 87 T CB -0.503 68.383 68.868 0.030 0.000 0.863 87 T HN 0.380 nan 8.240 nan 0.000 0.420 88 L N 1.388 122.711 121.223 0.167 0.000 2.349 88 L HA -0.090 4.240 4.340 -0.017 0.000 0.220 88 L C 2.777 179.845 176.870 0.330 0.000 1.130 88 L CA 0.810 55.822 54.840 0.286 0.000 0.791 88 L CB -0.638 41.626 42.059 0.342 0.000 0.918 88 L HN 0.293 nan 8.230 nan 0.000 0.444 89 S N 0.092 115.922 115.700 0.216 0.000 2.345 89 S HA -0.206 4.254 4.470 -0.017 0.000 0.219 89 S C 1.889 176.582 174.600 0.154 0.000 1.031 89 S CA 1.289 59.625 58.200 0.228 0.000 0.984 89 S CB -0.064 63.272 63.200 0.227 0.000 0.874 89 S HN 0.449 nan 8.310 nan 0.000 0.451 90 E N 0.067 120.312 120.200 0.075 0.000 2.147 90 E HA -0.199 4.140 4.350 -0.017 0.000 0.199 90 E C 1.998 178.581 176.600 -0.029 0.000 1.005 90 E CA 1.531 57.921 56.400 -0.016 0.000 0.810 90 E CB -0.252 29.442 29.700 -0.010 0.000 0.736 90 E HN 0.536 nan 8.360 nan 0.000 0.460 91 L N -0.420 120.826 121.223 0.038 0.000 2.131 91 L HA -0.100 4.230 4.340 -0.017 0.000 0.206 91 L C 1.759 178.569 176.870 -0.100 0.000 1.087 91 L CA 1.796 56.615 54.840 -0.035 0.000 0.767 91 L CB -0.182 41.869 42.059 -0.013 0.000 0.917 91 L HN 0.083 nan 8.230 nan 0.000 0.441 92 H N -1.931 117.141 119.070 0.005 0.000 2.428 92 H HA -0.119 4.425 4.556 -0.019 0.000 0.296 92 H C 2.365 177.633 175.328 -0.101 0.000 1.062 92 H CA 1.521 57.603 56.048 0.057 0.000 1.350 92 H CB -0.584 29.386 29.762 0.347 0.000 1.403 92 H HN 0.531 nan 8.280 nan 0.000 0.533 93 C N 0.330 119.448 119.300 -0.304 0.000 2.462 93 C HA -0.115 4.335 4.460 -0.017 0.000 0.278 93 C C 2.082 176.874 174.990 -0.331 0.000 1.253 93 C CA 1.475 60.075 59.018 -0.697 0.000 1.713 93 C CB -0.373 26.797 27.740 -0.949 0.000 2.049 93 C HN 0.542 nan 8.230 nan 0.000 0.477 94 D N -0.614 119.620 120.400 -0.275 0.000 2.379 94 D HA 0.071 4.701 4.640 -0.017 0.000 0.218 94 D C 2.157 178.242 176.300 -0.359 0.000 1.006 94 D CA 0.789 54.667 54.000 -0.204 0.000 0.893 94 D CB -0.095 40.670 40.800 -0.058 0.000 1.019 94 D HN 0.558 nan 8.370 nan 0.000 0.503 95 K N -0.333 119.852 120.400 -0.359 0.000 2.335 95 K HA 0.283 4.593 4.320 -0.017 0.000 0.195 95 K C 1.768 178.049 176.600 -0.532 0.000 1.058 95 K CA 0.285 56.362 56.287 -0.350 0.000 0.988 95 K CB 0.836 33.231 32.500 -0.175 0.000 0.880 95 K HN 0.000 nan 8.250 nan 0.000 0.513 96 L N -0.071 120.856 121.223 -0.493 0.000 2.515 96 L HA 0.168 4.498 4.340 -0.017 0.000 0.223 96 L C -0.309 176.453 176.870 -0.180 0.000 1.079 96 L CA -0.108 54.547 54.840 -0.308 0.000 0.857 96 L CB -0.147 41.759 42.059 -0.256 0.000 1.050 96 L HN 0.352 nan 8.230 nan 0.000 0.476 97 H N -0.381 118.704 119.070 0.024 0.000 2.748 97 H HA -0.098 4.452 4.556 -0.011 0.000 0.322 97 H C -0.381 175.026 175.328 0.131 0.000 1.208 97 H CA 0.092 56.192 56.048 0.087 0.000 1.151 97 H CB -2.089 27.733 29.762 0.100 0.000 1.505 97 H HN 0.031 nan 8.280 nan 0.000 0.429 98 V N 1.427 121.418 119.914 0.129 0.000 2.407 98 V HA 0.059 4.169 4.120 -0.017 0.000 0.278 98 V C 0.944 177.034 176.094 -0.007 0.000 1.037 98 V CA -0.587 61.622 62.300 -0.151 0.000 0.900 98 V CB 1.947 33.585 31.823 -0.310 0.000 0.983 98 V HN 0.326 nan 8.190 nan 0.000 0.459 99 D N 7.959 128.335 120.400 -0.039 0.000 2.434 99 D HA 0.097 4.727 4.640 -0.017 0.000 0.252 99 D C -1.421 174.578 176.300 -0.502 0.000 1.185 99 D CA -1.718 52.213 54.000 -0.115 0.000 0.886 99 D CB 1.724 42.547 40.800 0.038 0.000 1.148 99 D HN 0.242 nan 8.370 nan 0.000 0.483 100 P HA -0.107 nan 4.420 nan 0.000 0.230 100 P C 0.911 177.850 177.300 -0.601 0.000 1.158 100 P CA 0.544 63.008 63.100 -1.059 0.000 0.769 100 P CB 0.333 31.567 31.700 -0.778 0.000 0.807 101 E N 0.867 120.870 120.200 -0.327 0.000 2.204 101 E HA -0.171 4.169 4.350 -0.017 0.000 0.195 101 E C 1.738 178.242 176.600 -0.161 0.000 0.990 101 E CA 1.115 57.414 56.400 -0.168 0.000 0.821 101 E CB -0.911 28.744 29.700 -0.075 0.000 0.750 101 E HN 0.115 nan 8.360 nan 0.000 0.477 102 N N -0.028 118.538 118.700 -0.223 0.000 2.205 102 N HA -0.165 4.564 4.740 -0.017 0.000 0.186 102 N C 1.291 176.781 175.510 -0.033 0.000 1.015 102 N CA 1.116 54.087 53.050 -0.133 0.000 0.862 102 N CB -0.368 38.029 38.487 -0.151 0.000 0.986 102 N HN 0.259 nan 8.380 nan 0.000 0.429 103 F N 1.642 121.552 119.950 -0.068 0.000 2.269 103 F HA -0.031 4.489 4.527 -0.013 0.000 0.301 103 F C 2.177 177.942 175.800 -0.057 0.000 1.082 103 F CA 0.635 58.588 58.000 -0.079 0.000 1.360 103 F CB -0.357 38.569 39.000 -0.123 0.000 1.041 103 F HN -0.034 nan 8.300 nan 0.000 0.512 104 R N 0.274 120.833 120.500 0.098 0.000 2.080 104 R HA 0.053 4.383 4.340 -0.017 0.000 0.222 104 R C 2.385 178.693 176.300 0.013 0.000 1.107 104 R CA 0.669 56.798 56.100 0.049 0.000 0.980 104 R CB -1.259 29.048 30.300 0.012 0.000 0.879 104 R HN 0.315 nan 8.270 nan 0.000 0.439 105 L N 0.576 121.768 121.223 -0.051 0.000 1.994 105 L HA -0.162 4.168 4.340 -0.017 0.000 0.208 105 L C 2.359 179.221 176.870 -0.014 0.000 1.071 105 L CA 0.913 55.669 54.840 -0.139 0.000 0.745 105 L CB -0.651 41.197 42.059 -0.352 0.000 0.892 105 L HN 0.080 nan 8.230 nan 0.000 0.431 106 L N 0.605 121.853 121.223 0.041 0.000 2.187 106 L HA -0.109 4.221 4.340 -0.017 0.000 0.213 106 L C 2.318 179.210 176.870 0.038 0.000 1.100 106 L CA 1.881 56.757 54.840 0.059 0.000 0.765 106 L CB -1.084 41.028 42.059 0.089 0.000 0.904 106 L HN 0.172 nan 8.230 nan 0.000 0.437 107 G N -0.878 107.955 108.800 0.056 0.000 2.433 107 G HA2 -0.317 3.632 3.960 -0.017 0.000 0.216 107 G HA3 -0.317 3.632 3.960 -0.017 0.000 0.216 107 G C 1.470 176.411 174.900 0.068 0.000 1.186 107 G CA 0.854 45.994 45.100 0.067 0.000 0.779 107 G HN 0.430 nan 8.290 nan 0.000 0.543 108 N N 0.106 118.848 118.700 0.070 0.000 2.250 108 N HA -0.046 4.684 4.740 -0.017 0.000 0.181 108 N C 2.349 177.902 175.510 0.072 0.000 1.017 108 N CA 0.827 53.927 53.050 0.084 0.000 0.866 108 N CB -0.401 38.138 38.487 0.087 0.000 0.985 108 N HN 0.176 nan 8.380 nan 0.000 0.429 109 V N 1.304 121.263 119.914 0.075 0.000 2.407 109 V HA -0.165 3.945 4.120 -0.017 0.000 0.248 109 V C 2.306 178.386 176.094 -0.025 0.000 1.055 109 V CA 0.982 63.304 62.300 0.038 0.000 1.049 109 V CB -0.519 31.337 31.823 0.056 0.000 0.662 109 V HN 0.202 nan 8.190 nan 0.000 0.455 110 L N 0.057 121.257 121.223 -0.038 0.000 2.083 110 L HA -0.105 4.225 4.340 -0.017 0.000 0.209 110 L C 2.318 179.123 176.870 -0.108 0.000 1.083 110 L CA 1.794 56.576 54.840 -0.098 0.000 0.752 110 L CB -0.479 41.499 42.059 -0.136 0.000 0.899 110 L HN 0.146 nan 8.230 nan 0.000 0.433 111 V N -1.564 118.330 119.914 -0.033 0.000 2.427 111 V HA -0.306 3.803 4.120 -0.017 0.000 0.248 111 V C 2.600 178.630 176.094 -0.107 0.000 1.051 111 V CA 1.645 63.932 62.300 -0.022 0.000 1.048 111 V CB -0.730 31.187 31.823 0.156 0.000 0.666 111 V HN 0.601 nan 8.190 nan 0.000 0.456 112 C N -0.560 118.709 119.300 -0.052 0.000 2.432 112 C HA -0.110 4.339 4.460 -0.017 0.000 0.277 112 C C 2.750 177.670 174.990 -0.117 0.000 1.249 112 C CA 0.916 59.895 59.018 -0.065 0.000 1.725 112 C CB -0.801 26.910 27.740 -0.048 0.000 2.028 112 C HN 0.440 nan 8.230 nan 0.000 0.477 113 V N 1.097 120.929 119.914 -0.137 0.000 2.295 113 V HA -0.224 3.886 4.120 -0.017 0.000 0.246 113 V C 2.295 178.252 176.094 -0.228 0.000 1.049 113 V CA 1.940 64.157 62.300 -0.138 0.000 1.024 113 V CB -0.649 31.075 31.823 -0.165 0.000 0.648 113 V HN 0.551 nan 8.190 nan 0.000 0.447 114 L N 0.082 121.079 121.223 -0.376 0.000 2.093 114 L HA -0.105 4.225 4.340 -0.017 0.000 0.208 114 L C 2.744 179.212 176.870 -0.669 0.000 1.085 114 L CA 1.347 55.878 54.840 -0.515 0.000 0.755 114 L CB -0.864 40.792 42.059 -0.671 0.000 0.904 114 L HN 0.339 nan 8.230 nan 0.000 0.435 115 A N -0.728 121.628 122.820 -0.773 0.000 1.908 115 A HA -0.303 4.006 4.320 -0.017 0.000 0.218 115 A C 2.268 179.816 177.584 -0.060 0.000 1.181 115 A CA 1.900 53.742 52.037 -0.325 0.000 0.627 115 A CB -1.035 17.934 19.000 -0.051 0.000 0.818 115 A HN 0.535 nan 8.150 nan 0.000 0.445 116 H N -2.178 116.789 119.070 -0.171 0.000 2.319 116 H HA -0.237 4.309 4.556 -0.017 0.000 0.299 116 H C 2.173 177.413 175.328 -0.145 0.000 1.092 116 H CA 2.256 58.232 56.048 -0.120 0.000 1.302 116 H CB -0.057 29.636 29.762 -0.115 0.000 1.373 116 H HN 0.692 nan 8.280 nan 0.000 0.497 117 H N -1.170 117.633 119.070 -0.444 0.000 2.403 117 H HA -0.030 4.516 4.556 -0.017 0.000 0.298 117 H C 1.156 176.050 175.328 -0.723 0.000 1.059 117 H CA 1.499 57.132 56.048 -0.692 0.000 1.363 117 H CB 0.165 29.421 29.762 -0.844 0.000 1.410 117 H HN 0.230 nan 8.280 nan 0.000 0.528 118 F N -0.640 119.276 119.950 -0.057 0.000 2.721 118 F HA 0.282 4.798 4.527 -0.017 0.000 0.301 118 F C 1.794 177.598 175.800 0.007 0.000 1.096 118 F CA 0.544 58.534 58.000 -0.016 0.000 1.308 118 F CB 0.100 39.142 39.000 0.069 0.000 1.086 118 F HN 0.342 nan 8.300 nan 0.000 0.587 119 G N 1.734 110.598 108.800 0.107 0.000 2.566 119 G HA2 -0.445 3.505 3.960 -0.017 0.000 0.280 119 G HA3 -0.445 3.505 3.960 -0.017 0.000 0.280 119 G C 1.204 176.202 174.900 0.163 0.000 1.225 119 G CA 0.508 45.660 45.100 0.087 0.000 0.966 119 G HN 0.446 nan 8.290 nan 0.000 0.560 120 K N 0.593 121.064 120.400 0.119 0.000 2.442 120 K HA 0.063 4.373 4.320 -0.017 0.000 0.199 120 K C 1.876 178.557 176.600 0.134 0.000 1.044 120 K CA 2.063 58.419 56.287 0.114 0.000 0.941 120 K CB -0.028 32.516 32.500 0.072 0.000 0.759 120 K HN 0.552 nan 8.250 nan 0.000 0.472 121 E N -0.077 120.225 120.200 0.169 0.000 2.478 121 E HA -0.052 4.287 4.350 -0.017 0.000 0.198 121 E C -0.619 176.104 176.600 0.205 0.000 1.046 121 E CA 0.073 56.565 56.400 0.154 0.000 0.870 121 E CB 0.119 29.914 29.700 0.158 0.000 0.818 121 E HN 0.319 nan 8.360 nan 0.000 0.527 122 F N 1.930 121.942 119.950 0.104 0.000 2.387 122 F HA 0.117 4.633 4.527 -0.018 0.000 0.332 122 F C 0.230 176.083 175.800 0.089 0.000 1.174 122 F CA -0.651 57.414 58.000 0.109 0.000 1.257 122 F CB 0.015 39.106 39.000 0.151 0.000 1.569 122 F HN -0.234 nan 8.300 nan 0.000 0.554 123 T N 1.593 116.088 114.554 -0.098 0.000 2.860 123 T HA 0.222 4.562 4.350 -0.017 0.000 0.299 123 T C -1.620 172.975 174.700 -0.175 0.000 1.045 123 T CA -1.460 60.592 62.100 -0.081 0.000 1.071 123 T CB 1.160 69.997 68.868 -0.051 0.000 0.985 123 T HN 0.168 nan 8.240 nan 0.000 0.537 124 P HA -0.073 nan 4.420 nan 0.000 0.216 124 P C -1.453 175.792 177.300 -0.092 0.000 1.157 124 P CA 1.497 64.557 63.100 -0.066 0.000 0.880 124 P CB -1.192 30.496 31.700 -0.019 0.000 0.791 125 P HA -0.056 nan 4.420 nan 0.000 0.219 125 P C 1.546 178.787 177.300 -0.100 0.000 1.150 125 P CA 0.867 63.924 63.100 -0.072 0.000 0.814 125 P CB -0.353 31.316 31.700 -0.052 0.000 0.787 126 V N 0.090 119.904 119.914 -0.167 0.000 2.379 126 V HA -0.250 3.860 4.120 -0.017 0.000 0.245 126 V C 2.745 178.694 176.094 -0.242 0.000 1.044 126 V CA 1.816 64.016 62.300 -0.167 0.000 1.036 126 V CB -1.238 30.453 31.823 -0.220 0.000 0.664 126 V HN 0.170 nan 8.190 nan 0.000 0.453 127 Q N 0.437 119.873 119.800 -0.607 0.000 2.045 127 Q HA -0.275 4.055 4.340 -0.017 0.000 0.206 127 Q C 2.239 178.249 176.000 0.017 0.000 0.991 127 Q CA 2.534 58.148 55.803 -0.314 0.000 0.851 127 Q CB -0.360 28.244 28.738 -0.223 0.000 0.911 127 Q HN 0.596 nan 8.270 nan 0.000 0.418 128 A N 0.786 123.591 122.820 -0.025 0.000 1.883 128 A HA -0.145 4.165 4.320 -0.017 0.000 0.217 128 A C 2.337 179.934 177.584 0.021 0.000 1.186 128 A CA 1.925 53.971 52.037 0.015 0.000 0.624 128 A CB -1.162 17.833 19.000 -0.008 0.000 0.822 128 A HN 0.620 nan 8.150 nan 0.000 0.444 129 A N -1.655 121.158 122.820 -0.011 0.000 1.908 129 A HA -0.131 4.179 4.320 -0.017 0.000 0.218 129 A C 2.081 179.642 177.584 -0.040 0.000 1.181 129 A CA 1.646 53.651 52.037 -0.053 0.000 0.627 129 A CB -0.823 18.110 19.000 -0.111 0.000 0.818 129 A HN 0.588 nan 8.150 nan 0.000 0.445 130 Y N 0.262 120.598 120.300 0.061 0.000 2.421 130 Y HA -0.137 4.403 4.550 -0.018 0.000 0.292 130 Y C 2.711 178.700 175.900 0.148 0.000 1.136 130 Y CA 1.457 59.651 58.100 0.157 0.000 1.255 130 Y CB 0.080 38.723 38.460 0.305 0.000 0.991 130 Y HN 0.364 nan 8.280 nan 0.000 0.552 131 Q N 0.069 120.018 119.800 0.248 0.000 2.172 131 Q HA -0.151 4.179 4.340 -0.017 0.000 0.200 131 Q C 1.968 178.036 176.000 0.114 0.000 0.964 131 Q CA 1.069 56.977 55.803 0.175 0.000 0.855 131 Q CB -0.154 28.662 28.738 0.131 0.000 0.918 131 Q HN 0.459 nan 8.270 nan 0.000 0.444 132 K N 0.120 120.564 120.400 0.073 0.000 2.057 132 K HA -0.078 4.232 4.320 -0.017 0.000 0.206 132 K C 2.185 178.799 176.600 0.023 0.000 1.050 132 K CA 0.949 57.257 56.287 0.035 0.000 0.935 132 K CB 0.015 32.518 32.500 0.004 0.000 0.715 132 K HN -0.051 nan 8.250 nan 0.000 0.439 133 V N 1.129 121.049 119.914 0.010 0.000 2.343 133 V HA -0.235 3.875 4.120 -0.017 0.000 0.247 133 V C 2.268 178.409 176.094 0.079 0.000 1.051 133 V CA 1.988 64.287 62.300 -0.002 0.000 1.036 133 V CB -0.410 31.391 31.823 -0.036 0.000 0.654 133 V HN 0.276 nan 8.190 nan 0.000 0.451 134 V N -1.117 118.909 119.914 0.187 0.000 2.548 134 V HA -0.024 4.086 4.120 -0.017 0.000 0.249 134 V C 2.439 178.590 176.094 0.095 0.000 1.055 134 V CA 1.621 64.043 62.300 0.202 0.000 1.065 134 V CB -1.202 30.753 31.823 0.219 0.000 0.681 134 V HN 0.369 nan 8.190 nan 0.000 0.462 135 A N 1.425 124.288 122.820 0.073 0.000 1.972 135 A HA 0.078 4.387 4.320 -0.017 0.000 0.219 135 A C 2.341 179.927 177.584 0.003 0.000 1.169 135 A CA 1.836 53.896 52.037 0.038 0.000 0.635 135 A CB -1.369 17.654 19.000 0.038 0.000 0.810 135 A HN 0.680 nan 8.150 nan 0.000 0.446 136 G N -0.466 108.328 108.800 -0.009 0.000 2.414 136 G HA2 -0.101 3.849 3.960 -0.017 0.000 0.215 136 G HA3 -0.101 3.849 3.960 -0.017 0.000 0.215 136 G C 1.524 176.365 174.900 -0.098 0.000 1.188 136 G CA 1.213 46.287 45.100 -0.042 0.000 0.783 136 G HN 0.292 nan 8.290 nan 0.000 0.537 137 V N 1.747 121.570 119.914 -0.153 0.000 2.261 137 V HA -0.157 3.953 4.120 -0.017 0.000 0.246 137 V C 3.372 179.235 176.094 -0.385 0.000 1.047 137 V CA 2.132 64.204 62.300 -0.381 0.000 1.015 137 V CB -1.046 30.571 31.823 -0.344 0.000 0.642 137 V HN 0.487 nan 8.190 nan 0.000 0.446 138 A N 0.202 122.913 122.820 -0.182 0.000 1.873 138 A HA -0.319 3.991 4.320 -0.017 0.000 0.218 138 A C 2.143 179.702 177.584 -0.041 0.000 1.193 138 A CA 2.361 54.349 52.037 -0.081 0.000 0.629 138 A CB -0.898 18.138 19.000 0.060 0.000 0.826 138 A HN 0.607 nan 8.150 nan 0.000 0.447 139 N N 0.079 118.760 118.700 -0.032 0.000 2.036 139 N HA -0.209 4.521 4.740 -0.017 0.000 0.195 139 N C 1.996 177.497 175.510 -0.015 0.000 1.037 139 N CA 1.811 54.857 53.050 -0.006 0.000 0.855 139 N CB -0.470 38.005 38.487 -0.020 0.000 1.033 139 N HN 0.483 nan 8.380 nan 0.000 0.423 140 A N 1.092 123.853 122.820 -0.099 0.000 1.940 140 A HA -0.073 4.237 4.320 -0.017 0.000 0.219 140 A C 2.305 179.865 177.584 -0.040 0.000 1.176 140 A CA 1.005 52.994 52.037 -0.080 0.000 0.631 140 A CB -0.550 18.424 19.000 -0.042 0.000 0.814 140 A HN 0.267 nan 8.150 nan 0.000 0.446 141 L N -1.384 119.698 121.223 -0.234 0.000 2.509 141 L HA 0.044 4.374 4.340 -0.017 0.000 0.222 141 L C 2.635 179.579 176.870 0.124 0.000 1.123 141 L CA 0.580 55.260 54.840 -0.266 0.000 0.856 141 L CB -0.161 41.330 42.059 -0.948 0.000 0.985 141 L HN 0.433 nan 8.230 nan 0.000 0.456 142 A N -1.592 121.352 122.820 0.207 0.000 2.169 142 A HA -0.152 4.157 4.320 -0.017 0.000 0.212 142 A C 2.015 179.794 177.584 0.325 0.000 1.153 142 A CA 0.391 52.550 52.037 0.203 0.000 0.756 142 A CB -0.687 18.353 19.000 0.066 0.000 0.813 142 A HN 0.423 nan 8.150 nan 0.000 0.471 143 H N 0.643 119.815 119.070 0.170 0.000 2.289 143 H HA -0.105 4.441 4.556 -0.016 0.000 0.294 143 H C 0.651 176.079 175.328 0.167 0.000 1.095 143 H CA 1.626 57.753 56.048 0.133 0.000 1.256 143 H CB 0.171 29.988 29.762 0.092 0.000 1.359 143 H HN 0.269 nan 8.280 nan 0.000 0.487 144 K N 0.670 121.138 120.400 0.113 0.000 2.520 144 K HA 0.026 4.336 4.320 -0.017 0.000 0.205 144 K C -0.768 175.861 176.600 0.048 0.000 1.035 144 K CA -0.126 56.125 56.287 -0.060 0.000 1.188 144 K CB -0.023 32.463 32.500 -0.023 0.000 0.894 144 K HN 0.231 nan 8.250 nan 0.000 0.497 145 Y N 1.654 121.979 120.300 0.041 0.000 2.309 145 Y HA 0.103 4.640 4.550 -0.022 0.000 0.327 145 Y C 1.075 177.086 175.900 0.185 0.000 1.172 145 Y CA -0.277 57.919 58.100 0.159 0.000 1.280 145 Y CB 0.649 39.194 38.460 0.141 0.000 1.234 145 Y HN 0.261 nan 8.280 nan 0.000 0.512 146 H N 0.000 119.141 119.070 0.119 0.000 2.539 146 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 146 H CA 0.000 56.092 56.048 0.073 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496