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 1gbv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VGVLAHHFGK 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 0.000 175.768 176.094 -0.543 0.000 1.182 1 V CA 0.000 61.942 62.300 -0.596 0.000 1.235 1 V CB 0.000 31.206 31.823 -1.029 0.000 1.184 2 H N 2.390 121.431 119.070 -0.048 0.000 3.330 2 H HA 0.708 5.264 4.556 0.001 0.000 0.260 2 H C -1.081 174.220 175.328 -0.045 0.000 1.439 2 H CA -0.017 56.006 56.048 -0.041 0.000 1.540 2 H CB -0.130 29.613 29.762 -0.032 0.000 1.698 2 H HN 0.415 nan 8.280 nan 0.000 0.516 3 L N 2.827 124.021 121.223 -0.049 0.000 2.410 3 L HA 0.178 4.518 4.340 0.000 0.000 0.270 3 L C 0.653 177.506 176.870 -0.029 0.000 0.983 3 L CA -0.652 54.162 54.840 -0.042 0.000 0.822 3 L CB 2.342 44.340 42.059 -0.102 0.000 1.285 3 L HN 0.627 nan 8.230 nan 0.000 0.409 4 T N -0.154 114.392 114.554 -0.014 0.000 2.856 4 T HA 0.221 4.571 4.350 0.000 0.000 0.306 4 T C -1.698 172.986 174.700 -0.027 0.000 1.062 4 T CA -1.198 60.894 62.100 -0.014 0.000 1.083 4 T CB 0.782 69.646 68.868 -0.008 0.000 0.984 4 T HN 0.457 nan 8.240 nan 0.000 0.542 5 P HA -0.176 nan 4.420 nan 0.000 0.216 5 P C 1.439 178.723 177.300 -0.026 0.000 1.150 5 P CA 1.317 64.401 63.100 -0.027 0.000 0.843 5 P CB 0.045 31.733 31.700 -0.021 0.000 0.787 6 E N 0.850 121.037 120.200 -0.021 0.000 2.106 6 E HA -0.177 4.173 4.350 0.000 0.000 0.192 6 E C 1.891 178.477 176.600 -0.023 0.000 0.984 6 E CA 1.107 57.497 56.400 -0.018 0.000 0.806 6 E CB -1.012 28.679 29.700 -0.014 0.000 0.750 6 E HN 0.400 nan 8.360 nan 0.000 0.458 7 E N 1.386 121.568 120.200 -0.030 0.000 2.047 7 E HA -0.117 4.233 4.350 0.000 0.000 0.191 7 E C 2.139 178.700 176.600 -0.064 0.000 0.987 7 E CA 1.037 57.412 56.400 -0.042 0.000 0.799 7 E CB -0.021 29.654 29.700 -0.041 0.000 0.752 7 E HN 0.277 nan 8.360 nan 0.000 0.449 8 K N 0.702 121.061 120.400 -0.068 0.000 1.991 8 K HA -0.122 4.198 4.320 0.000 0.000 0.212 8 K C 2.420 178.988 176.600 -0.053 0.000 1.049 8 K CA 1.547 57.785 56.287 -0.082 0.000 0.932 8 K CB -0.370 32.083 32.500 -0.078 0.000 0.717 8 K HN -0.060 nan 8.250 nan 0.000 0.441 9 S N 1.279 116.960 115.700 -0.031 0.000 2.387 9 S HA -0.222 4.248 4.470 0.000 0.000 0.230 9 S C 2.191 176.795 174.600 0.008 0.000 1.035 9 S CA 1.393 59.587 58.200 -0.009 0.000 1.014 9 S CB -0.429 62.767 63.200 -0.006 0.000 0.836 9 S HN 0.478 nan 8.310 nan 0.000 0.466 10 A N 1.396 124.217 122.820 0.001 0.000 1.835 10 A HA -0.062 4.258 4.320 0.000 0.000 0.215 10 A C 2.379 180.010 177.584 0.079 0.000 1.199 10 A CA 1.744 53.799 52.037 0.029 0.000 0.615 10 A CB -1.199 17.811 19.000 0.017 0.000 0.838 10 A HN 0.312 nan 8.150 nan 0.000 0.444 11 V N 0.625 120.538 119.914 -0.002 0.000 2.231 11 V HA -0.331 3.789 4.120 0.000 0.000 0.250 11 V C 3.105 179.267 176.094 0.113 0.000 1.058 11 V CA 2.955 65.200 62.300 -0.092 0.000 1.022 11 V CB -1.614 29.981 31.823 -0.381 0.000 0.640 11 V HN 0.887 nan 8.190 nan 0.000 0.445 12 T N -0.629 113.957 114.554 0.054 0.000 2.699 12 T HA -0.234 4.116 4.350 0.000 0.000 0.268 12 T C 1.812 176.615 174.700 0.171 0.000 1.036 12 T CA 2.179 64.346 62.100 0.111 0.000 1.147 12 T CB -0.454 68.439 68.868 0.041 0.000 0.862 12 T HN 0.525 nan 8.240 nan 0.000 0.446 13 A N 1.426 124.319 122.820 0.122 0.000 1.898 13 A HA 0.227 4.547 4.320 0.000 0.000 0.216 13 A C 2.523 180.157 177.584 0.083 0.000 1.181 13 A CA 1.277 53.369 52.037 0.092 0.000 0.620 13 A CB -0.896 18.132 19.000 0.047 0.000 0.819 13 A HN 0.525 nan 8.150 nan 0.000 0.442 14 L N -1.158 120.118 121.223 0.088 0.000 2.093 14 L HA -0.151 4.189 4.340 0.000 0.000 0.208 14 L C 2.368 179.253 176.870 0.025 0.000 1.085 14 L CA 1.695 56.469 54.840 -0.110 0.000 0.755 14 L CB -0.663 41.302 42.059 -0.156 0.000 0.904 14 L HN 0.780 nan 8.230 nan 0.000 0.435 15 W N 1.052 122.426 121.300 0.124 0.000 2.338 15 W HA -0.194 4.466 4.660 0.000 0.000 0.304 15 W C 1.949 178.553 176.519 0.142 0.000 1.212 15 W CA 1.613 59.073 57.345 0.193 0.000 1.264 15 W CB -0.420 29.181 29.460 0.234 0.000 1.142 15 W HN 0.309 nan 8.180 nan 0.000 0.512 16 G N 0.713 109.619 108.800 0.177 0.000 2.479 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 16 G C 1.384 176.298 174.900 0.023 0.000 1.115 16 G CA 0.865 46.022 45.100 0.095 0.000 0.757 16 G HN 0.332 nan 8.290 nan 0.000 0.560 17 K N 0.022 120.438 120.400 0.027 0.000 2.358 17 K HA 0.266 4.586 4.320 0.000 0.000 0.197 17 K C -0.074 176.573 176.600 0.080 0.000 1.025 17 K CA -0.240 56.104 56.287 0.095 0.000 1.104 17 K CB 1.198 33.840 32.500 0.237 0.000 0.855 17 K HN 0.134 nan 8.250 nan 0.000 0.531 18 V N 2.874 122.704 119.914 -0.140 0.000 2.546 18 V HA 0.044 4.164 4.120 0.000 0.000 0.284 18 V C 0.142 176.068 176.094 -0.280 0.000 1.050 18 V CA -0.826 61.292 62.300 -0.303 0.000 0.981 18 V CB 1.117 32.430 31.823 -0.850 0.000 0.990 18 V HN 0.235 nan 8.190 nan 0.000 0.474 19 N N 4.413 122.992 118.700 -0.202 0.000 2.521 19 N HA 0.145 4.885 4.740 0.000 0.000 0.236 19 N C 0.737 176.152 175.510 -0.159 0.000 1.067 19 N CA -0.051 52.918 53.050 -0.135 0.000 0.939 19 N CB 1.196 39.630 38.487 -0.087 0.000 1.201 19 N HN 0.357 nan 8.380 nan 0.000 0.511 20 V N 2.785 122.614 119.914 -0.142 0.000 2.250 20 V HA -0.312 3.808 4.120 0.000 0.000 0.253 20 V C 1.429 177.496 176.094 -0.045 0.000 1.065 20 V CA 2.105 64.359 62.300 -0.075 0.000 1.039 20 V CB -0.368 31.485 31.823 0.050 0.000 0.647 20 V HN 0.599 nan 8.190 nan 0.000 0.446 21 D N -0.838 119.542 120.400 -0.033 0.000 2.144 21 D HA -0.168 4.473 4.640 0.000 0.000 0.199 21 D C 2.191 178.459 176.300 -0.053 0.000 0.984 21 D CA 1.467 55.448 54.000 -0.031 0.000 0.834 21 D CB -0.219 40.568 40.800 -0.021 0.000 0.955 21 D HN 0.659 nan 8.370 nan 0.000 0.465 22 E N 0.523 120.684 120.200 -0.065 0.000 2.047 22 E HA -0.121 4.229 4.350 0.000 0.000 0.191 22 E C 2.052 178.595 176.600 -0.094 0.000 0.987 22 E CA 0.695 57.059 56.400 -0.060 0.000 0.799 22 E CB 0.162 29.839 29.700 -0.038 0.000 0.752 22 E HN -0.005 nan 8.360 nan 0.000 0.449 23 V N 0.843 120.660 119.914 -0.162 0.000 2.307 23 V HA -0.165 3.955 4.120 0.000 0.000 0.245 23 V C 2.456 178.449 176.094 -0.169 0.000 1.045 23 V CA 1.852 63.994 62.300 -0.263 0.000 1.024 23 V CB -0.895 30.722 31.823 -0.344 0.000 0.651 23 V HN 0.530 nan 8.190 nan 0.000 0.449 24 G N 0.114 108.848 108.800 -0.109 0.000 2.505 24 G HA2 -0.242 3.719 3.960 0.000 0.000 0.220 24 G HA3 -0.242 3.719 3.960 0.000 0.000 0.220 24 G C 1.598 176.453 174.900 -0.076 0.000 1.145 24 G CA 1.148 46.205 45.100 -0.072 0.000 0.761 24 G HN 0.598 nan 8.290 nan 0.000 0.571 25 G N 0.217 108.974 108.800 -0.072 0.000 2.403 25 G HA2 -0.080 3.881 3.960 0.000 0.000 0.216 25 G HA3 -0.080 3.881 3.960 0.000 0.000 0.216 25 G C 1.550 176.412 174.900 -0.064 0.000 1.154 25 G CA 1.152 46.215 45.100 -0.062 0.000 0.784 25 G HN 0.541 nan 8.290 nan 0.000 0.538 26 E N 0.500 120.652 120.200 -0.080 0.000 2.047 26 E HA 0.024 4.374 4.350 0.000 0.000 0.191 26 E C 2.708 179.255 176.600 -0.088 0.000 0.987 26 E CA 1.258 57.609 56.400 -0.080 0.000 0.799 26 E CB -0.284 29.357 29.700 -0.098 0.000 0.752 26 E HN 0.300 nan 8.360 nan 0.000 0.449 27 A N 1.118 123.876 122.820 -0.104 0.000 1.858 27 A HA -0.149 4.171 4.320 0.000 0.000 0.216 27 A C 2.170 179.725 177.584 -0.049 0.000 1.190 27 A CA 1.263 53.248 52.037 -0.087 0.000 0.617 27 A CB -0.863 18.073 19.000 -0.106 0.000 0.827 27 A HN 0.398 nan 8.150 nan 0.000 0.443 28 L N 0.177 121.372 121.223 -0.047 0.000 2.012 28 L HA -0.144 4.196 4.340 0.000 0.000 0.210 28 L C 2.526 179.378 176.870 -0.031 0.000 1.073 28 L CA 2.473 57.297 54.840 -0.026 0.000 0.748 28 L CB -1.833 40.205 42.059 -0.035 0.000 0.891 28 L HN 0.413 nan 8.230 nan 0.000 0.431 29 G N -0.899 107.876 108.800 -0.041 0.000 2.440 29 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 29 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 29 G C 1.842 176.714 174.900 -0.046 0.000 1.154 29 G CA 0.727 45.804 45.100 -0.038 0.000 0.767 29 G HN 0.350 nan 8.290 nan 0.000 0.552 30 R N -0.757 119.709 120.500 -0.058 0.000 2.092 30 R HA 0.059 4.399 4.340 0.000 0.000 0.231 30 R C 2.474 178.728 176.300 -0.076 0.000 1.119 30 R CA 0.845 56.896 56.100 -0.081 0.000 0.970 30 R CB -0.407 29.838 30.300 -0.093 0.000 0.864 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 0.777 121.988 121.223 -0.020 0.000 2.042 31 L HA -0.181 4.160 4.340 0.000 0.000 0.210 31 L C 1.671 178.537 176.870 -0.007 0.000 1.076 31 L CA 1.769 56.632 54.840 0.038 0.000 0.749 31 L CB -0.355 41.753 42.059 0.081 0.000 0.893 31 L HN 0.080 nan 8.230 nan 0.000 0.432 32 L N -1.501 119.718 121.223 -0.007 0.000 2.201 32 L HA -0.091 4.249 4.340 0.000 0.000 0.212 32 L C 2.319 179.155 176.870 -0.057 0.000 1.105 32 L CA 1.054 55.893 54.840 -0.001 0.000 0.775 32 L CB -0.763 41.318 42.059 0.036 0.000 0.913 32 L HN 0.113 nan 8.230 nan 0.000 0.440 33 V N -2.028 117.832 119.914 -0.089 0.000 2.446 33 V HA -0.112 4.008 4.120 0.000 0.000 0.244 33 V C 2.235 178.208 176.094 -0.201 0.000 1.039 33 V CA 0.964 63.197 62.300 -0.113 0.000 1.045 33 V CB 0.071 31.834 31.823 -0.100 0.000 0.681 33 V HN 0.169 nan 8.190 nan 0.000 0.459 34 V N -1.421 118.301 119.914 -0.319 0.000 2.379 34 V HA -0.096 4.024 4.120 0.000 0.000 0.245 34 V C 0.771 176.406 176.094 -0.764 0.000 1.044 34 V CA 1.316 63.268 62.300 -0.580 0.000 1.036 34 V CB -0.483 30.880 31.823 -0.767 0.000 0.664 34 V HN 0.584 nan 8.190 nan 0.000 0.453 35 Y N 0.606 120.664 120.300 -0.403 0.000 2.837 35 Y HA 0.386 4.936 4.550 0.000 0.000 0.356 35 Y C -1.636 173.749 175.900 -0.858 0.000 1.035 35 Y CA -3.378 54.147 58.100 -0.958 0.000 1.165 35 Y CB 0.290 38.187 38.460 -0.939 0.000 1.147 35 Y HN 0.167 nan 8.280 nan 0.000 0.628 36 P HA -0.184 nan 4.420 nan 0.000 0.223 36 P C 1.067 178.373 177.300 0.010 0.000 1.144 36 P CA 1.448 64.487 63.100 -0.103 0.000 0.783 36 P CB -0.039 31.666 31.700 0.008 0.000 0.771 37 W N 1.126 122.499 121.300 0.121 0.000 2.465 37 W HA -0.078 4.582 4.660 0.000 0.000 0.268 37 W C 1.674 178.260 176.519 0.111 0.000 1.242 37 W CA 1.561 58.952 57.345 0.077 0.000 1.248 37 W CB -2.502 26.990 29.460 0.053 0.000 1.118 37 W HN -0.069 nan 8.180 nan 0.000 0.587 38 T N -1.583 112.944 114.554 -0.046 0.000 3.007 38 T HA -0.187 4.163 4.350 0.000 0.000 0.270 38 T C 1.531 176.443 174.700 0.353 0.000 1.107 38 T CA 1.516 63.743 62.100 0.211 0.000 1.118 38 T CB -0.550 68.400 68.868 0.137 0.000 0.889 38 T HN 0.458 nan 8.240 nan 0.000 0.506 39 Q N 1.093 121.025 119.800 0.221 0.000 2.291 39 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 39 Q C 2.566 178.612 176.000 0.078 0.000 0.976 39 Q CA 1.212 57.154 55.803 0.232 0.000 0.875 39 Q CB -0.325 28.493 28.738 0.134 0.000 0.927 39 Q HN 0.774 nan 8.270 nan 0.000 0.450 40 R N 0.071 120.538 120.500 -0.056 0.000 2.154 40 R HA -0.192 4.148 4.340 0.000 0.000 0.248 40 R C 1.143 177.133 176.300 -0.516 0.000 1.155 40 R CA 1.818 57.740 56.100 -0.296 0.000 0.979 40 R CB -0.604 29.437 30.300 -0.432 0.000 0.869 40 R HN 0.196 nan 8.270 nan 0.000 0.452 41 F N -0.461 119.207 119.950 -0.470 0.000 2.789 41 F HA 0.198 4.725 4.527 0.000 0.000 0.300 41 F C 0.638 175.836 175.800 -1.004 0.000 1.132 41 F CA 0.205 57.716 58.000 -0.815 0.000 1.404 41 F CB 0.311 38.513 39.000 -1.330 0.000 1.114 41 F HN -0.079 nan 8.300 nan 0.000 0.584 42 F N -0.957 118.875 119.950 -0.196 0.000 2.735 42 F HA 0.227 4.754 4.527 0.000 0.000 0.308 42 F C 1.585 177.196 175.800 -0.314 0.000 1.112 42 F CA -0.812 56.854 58.000 -0.556 0.000 1.235 42 F CB -0.668 37.899 39.000 -0.721 0.000 1.027 42 F HN -0.073 nan 8.300 nan 0.000 0.528 43 E N 0.466 120.628 120.200 -0.064 0.000 2.273 43 E HA -0.202 4.148 4.350 0.000 0.000 0.198 43 E C 1.984 178.620 176.600 0.059 0.000 1.002 43 E CA 1.501 57.904 56.400 0.006 0.000 0.828 43 E CB 0.064 29.749 29.700 -0.026 0.000 0.747 43 E HN 0.323 nan 8.360 nan 0.000 0.491 44 S N -0.580 115.161 115.700 0.067 0.000 2.631 44 S HA 0.036 4.507 4.470 0.000 0.000 0.217 44 S C 0.972 175.782 174.600 0.350 0.000 0.958 44 S CA -0.218 58.080 58.200 0.163 0.000 0.920 44 S CB -0.002 63.284 63.200 0.144 0.000 0.776 44 S HN 0.095 nan 8.310 nan 0.000 0.517 45 F N 1.940 121.952 119.950 0.104 0.000 2.746 45 F HA 0.450 4.977 4.527 0.000 0.000 0.297 45 F C 1.930 177.765 175.800 0.058 0.000 1.113 45 F CA -0.447 57.604 58.000 0.085 0.000 1.367 45 F CB -0.325 38.734 39.000 0.098 0.000 1.111 45 F HN 0.475 nan 8.300 nan 0.000 0.590 46 G N 0.288 109.228 108.800 0.232 0.000 2.603 46 G HA2 -0.257 3.703 3.960 0.000 0.000 0.245 46 G HA3 -0.257 3.703 3.960 0.000 0.000 0.245 46 G C -0.609 174.360 174.900 0.114 0.000 1.195 46 G CA -0.228 44.954 45.100 0.137 0.000 0.953 46 G HN 0.151 nan 8.290 nan 0.000 0.566 47 D N 1.500 121.950 120.400 0.085 0.000 2.371 47 D HA 0.487 5.127 4.640 0.000 0.000 0.256 47 D C 1.077 177.422 176.300 0.074 0.000 1.193 47 D CA 0.247 54.286 54.000 0.065 0.000 0.881 47 D CB 0.309 41.136 40.800 0.044 0.000 1.143 47 D HN 0.442 nan 8.370 nan 0.000 0.473 48 L N 2.963 124.228 121.223 0.069 0.000 3.510 48 L HA 0.035 4.375 4.340 0.000 0.000 0.324 48 L C 1.734 178.631 176.870 0.045 0.000 1.307 48 L CA -0.097 54.783 54.840 0.067 0.000 1.011 48 L CB 0.277 42.394 42.059 0.096 0.000 1.422 48 L HN 0.350 nan 8.230 nan 0.000 0.617 49 S N -1.007 114.715 115.700 0.037 0.000 2.423 49 S HA -0.034 4.437 4.470 0.000 0.000 0.231 49 S C 1.013 175.623 174.600 0.018 0.000 1.014 49 S CA 0.991 59.207 58.200 0.027 0.000 0.965 49 S CB -0.305 62.909 63.200 0.024 0.000 0.785 49 S HN 0.499 nan 8.310 nan 0.000 0.495 50 T N -3.374 111.188 114.554 0.013 0.000 2.865 50 T HA 0.597 4.947 4.350 0.000 0.000 0.294 50 T C -2.820 171.879 174.700 -0.002 0.000 1.119 50 T CA -1.742 60.360 62.100 0.003 0.000 1.007 50 T CB 1.427 70.296 68.868 0.001 0.000 1.225 50 T HN -0.217 nan 8.240 nan 0.000 0.515 51 P HA -0.009 nan 4.420 nan 0.000 0.217 51 P C 0.960 178.249 177.300 -0.019 0.000 1.150 51 P CA 0.869 63.955 63.100 -0.024 0.000 0.832 51 P CB 0.049 31.728 31.700 -0.035 0.000 0.787 52 D N -0.593 119.798 120.400 -0.015 0.000 2.117 52 D HA -0.123 4.517 4.640 0.000 0.000 0.197 52 D C 2.017 178.313 176.300 -0.006 0.000 0.987 52 D CA 1.555 55.547 54.000 -0.013 0.000 0.829 52 D CB -0.684 40.109 40.800 -0.012 0.000 0.961 52 D HN 0.038 nan 8.370 nan 0.000 0.460 53 A N 0.778 123.598 122.820 0.001 0.000 1.902 53 A HA -0.153 4.168 4.320 0.000 0.000 0.217 53 A C 2.571 180.163 177.584 0.015 0.000 1.181 53 A CA 1.446 53.489 52.037 0.010 0.000 0.623 53 A CB -0.767 18.244 19.000 0.018 0.000 0.818 53 A HN 0.151 nan 8.150 nan 0.000 0.443 54 V N 0.011 119.933 119.914 0.013 0.000 2.295 54 V HA -0.291 3.829 4.120 0.000 0.000 0.246 54 V C 2.645 178.740 176.094 0.002 0.000 1.049 54 V CA 2.049 64.359 62.300 0.017 0.000 1.024 54 V CB -0.748 31.080 31.823 0.009 0.000 0.648 54 V HN 0.516 nan 8.190 nan 0.000 0.447 55 M N 0.588 120.181 119.600 -0.012 0.000 2.254 55 M HA 0.049 4.529 4.480 0.000 0.000 0.265 55 M C 2.189 178.477 176.300 -0.021 0.000 1.066 55 M CA 1.783 57.070 55.300 -0.021 0.000 1.123 55 M CB -1.458 31.126 32.600 -0.027 0.000 1.388 55 M HN 0.461 nan 8.290 nan 0.000 0.425 56 G N 0.476 109.267 108.800 -0.015 0.000 2.813 56 G HA2 -0.106 3.854 3.960 0.000 0.000 0.209 56 G HA3 -0.106 3.854 3.960 0.000 0.000 0.209 56 G C 0.666 175.555 174.900 -0.019 0.000 1.150 56 G CA -0.168 44.922 45.100 -0.017 0.000 0.785 56 G HN 0.391 nan 8.290 nan 0.000 0.535 57 N N 1.313 120.004 118.700 -0.015 0.000 2.420 57 N HA 0.116 4.856 4.740 0.000 0.000 0.262 57 N C -1.292 174.181 175.510 -0.062 0.000 1.144 57 N CA -1.718 51.319 53.050 -0.022 0.000 0.952 57 N CB 2.119 40.614 38.487 0.013 0.000 1.081 57 N HN -0.045 nan 8.380 nan 0.000 0.480 58 P HA -0.086 nan 4.420 nan 0.000 0.222 58 P C 0.725 177.918 177.300 -0.177 0.000 1.147 58 P CA 1.071 64.112 63.100 -0.100 0.000 0.790 58 P CB 0.599 32.254 31.700 -0.076 0.000 0.780 59 K N -0.196 120.041 120.400 -0.272 0.000 2.076 59 K HA -0.009 4.311 4.320 0.000 0.000 0.204 59 K C 2.082 178.268 176.600 -0.689 0.000 1.051 59 K CA 0.721 56.630 56.287 -0.630 0.000 0.949 59 K CB -1.068 30.946 32.500 -0.811 0.000 0.726 59 K HN -0.146 nan 8.250 nan 0.000 0.443 60 V N 1.708 121.439 119.914 -0.305 0.000 2.255 60 V HA -0.308 3.813 4.120 0.000 0.000 0.247 60 V C 1.970 178.020 176.094 -0.074 0.000 1.051 60 V CA 1.818 64.083 62.300 -0.059 0.000 1.018 60 V CB -0.375 31.454 31.823 0.010 0.000 0.641 60 V HN 0.319 nan 8.190 nan 0.000 0.445 61 K N 0.321 120.665 120.400 -0.093 0.000 2.032 61 K HA -0.191 4.129 4.320 0.000 0.000 0.209 61 K C 2.290 178.847 176.600 -0.072 0.000 1.048 61 K CA 1.671 57.914 56.287 -0.073 0.000 0.927 61 K CB -0.491 31.970 32.500 -0.065 0.000 0.712 61 K HN 0.487 nan 8.250 nan 0.000 0.441 62 A N 1.029 123.788 122.820 -0.101 0.000 1.930 62 A HA -0.204 4.116 4.320 0.000 0.000 0.217 62 A C 1.971 179.542 177.584 -0.022 0.000 1.175 62 A CA 1.676 53.670 52.037 -0.071 0.000 0.627 62 A CB -0.669 18.269 19.000 -0.104 0.000 0.815 62 A HN 0.342 nan 8.150 nan 0.000 0.443 63 H N -0.241 118.765 119.070 -0.107 0.000 2.357 63 H HA -0.002 4.554 4.556 0.000 0.000 0.301 63 H C 2.226 177.572 175.328 0.030 0.000 1.082 63 H CA 1.700 57.759 56.048 0.019 0.000 1.342 63 H CB -0.644 29.212 29.762 0.156 0.000 1.389 63 H HN 0.333 nan 8.280 nan 0.000 0.511 64 G N 0.750 109.486 108.800 -0.107 0.000 2.476 64 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 64 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 64 G C 1.567 176.412 174.900 -0.091 0.000 1.164 64 G CA 1.357 46.389 45.100 -0.113 0.000 0.768 64 G HN 0.616 nan 8.290 nan 0.000 0.560 65 K N 0.450 120.814 120.400 -0.060 0.000 2.147 65 K HA 0.040 4.360 4.320 0.000 0.000 0.205 65 K C 2.248 178.846 176.600 -0.003 0.000 1.049 65 K CA 1.390 57.666 56.287 -0.020 0.000 0.936 65 K CB -0.154 32.341 32.500 -0.009 0.000 0.722 65 K HN 0.341 nan 8.250 nan 0.000 0.446 66 K N 1.400 121.778 120.400 -0.037 0.000 2.031 66 K HA -0.065 4.256 4.320 0.000 0.000 0.205 66 K C 2.010 178.609 176.600 -0.002 0.000 1.049 66 K CA 0.930 57.215 56.287 -0.004 0.000 0.939 66 K CB 0.031 32.533 32.500 0.004 0.000 0.717 66 K HN 0.021 nan 8.250 nan 0.000 0.438 67 V N 1.763 121.609 119.914 -0.113 0.000 2.261 67 V HA -0.269 3.852 4.120 0.000 0.000 0.246 67 V C 2.377 178.526 176.094 0.091 0.000 1.047 67 V CA 1.421 63.703 62.300 -0.029 0.000 1.015 67 V CB -0.395 31.345 31.823 -0.138 0.000 0.642 67 V HN 0.397 nan 8.190 nan 0.000 0.446 68 L N 0.524 121.790 121.223 0.073 0.000 2.083 68 L HA -0.125 4.215 4.340 0.000 0.000 0.209 68 L C 2.568 179.605 176.870 0.278 0.000 1.083 68 L CA 2.359 57.304 54.840 0.174 0.000 0.752 68 L CB -1.805 40.315 42.059 0.103 0.000 0.899 68 L HN 0.492 nan 8.230 nan 0.000 0.433 69 G N -0.833 108.083 108.800 0.193 0.000 2.422 69 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 69 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 69 G C 1.746 176.775 174.900 0.215 0.000 1.146 69 G CA 0.870 46.093 45.100 0.205 0.000 0.769 69 G HN 0.499 nan 8.290 nan 0.000 0.547 70 A N 0.532 123.474 122.820 0.205 0.000 1.873 70 A HA 0.092 4.412 4.320 0.000 0.000 0.215 70 A C 2.150 179.919 177.584 0.308 0.000 1.186 70 A CA 1.551 53.718 52.037 0.217 0.000 0.616 70 A CB -0.605 18.534 19.000 0.231 0.000 0.823 70 A HN 0.398 nan 8.150 nan 0.000 0.442 71 F N 1.376 121.422 119.950 0.159 0.000 2.065 71 F HA -0.224 4.303 4.527 0.000 0.000 0.298 71 F C 2.722 178.521 175.800 -0.002 0.000 1.112 71 F CA 2.013 60.055 58.000 0.070 0.000 1.212 71 F CB -0.667 38.322 39.000 -0.017 0.000 0.975 71 F HN 0.255 nan 8.300 nan 0.000 0.476 72 S N -0.075 115.829 115.700 0.341 0.000 2.383 72 S HA -0.219 4.251 4.470 0.000 0.000 0.229 72 S C 1.743 176.379 174.600 0.061 0.000 1.030 72 S CA 1.890 60.207 58.200 0.196 0.000 1.002 72 S CB -0.696 62.883 63.200 0.632 0.000 0.829 72 S HN 0.567 nan 8.310 nan 0.000 0.467 73 D N 0.662 121.122 120.400 0.100 0.000 2.277 73 D HA 0.072 4.712 4.640 0.000 0.000 0.208 73 D C 2.085 178.407 176.300 0.036 0.000 0.962 73 D CA 0.969 55.007 54.000 0.063 0.000 0.865 73 D CB -1.013 39.817 40.800 0.049 0.000 0.939 73 D HN 0.552 nan 8.370 nan 0.000 0.510 74 G N 1.625 110.430 108.800 0.009 0.000 2.421 74 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 74 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 74 G C 1.761 176.601 174.900 -0.100 0.000 1.171 74 G CA 0.367 45.486 45.100 0.033 0.000 0.775 74 G HN 0.250 nan 8.290 nan 0.000 0.543 75 L N 0.911 121.970 121.223 -0.273 0.000 2.051 75 L HA -0.224 4.116 4.340 0.000 0.000 0.214 75 L C 3.365 180.105 176.870 -0.217 0.000 1.076 75 L CA 1.299 55.954 54.840 -0.307 0.000 0.758 75 L CB -0.749 41.054 42.059 -0.426 0.000 0.890 75 L HN 0.316 nan 8.230 nan 0.000 0.433 76 A N -1.274 121.433 122.820 -0.187 0.000 2.084 76 A HA -0.190 4.130 4.320 0.000 0.000 0.221 76 A C 1.331 178.567 177.584 -0.580 0.000 1.161 76 A CA 1.414 53.253 52.037 -0.331 0.000 0.653 76 A CB -0.583 18.218 19.000 -0.332 0.000 0.802 76 A HN 0.560 nan 8.150 nan 0.000 0.457 77 H N -1.224 117.771 119.070 -0.125 0.000 2.591 77 H HA 0.314 4.870 4.556 0.000 0.000 0.241 77 H C 0.737 175.993 175.328 -0.120 0.000 1.292 77 H CA -0.320 55.658 56.048 -0.117 0.000 1.022 77 H CB 0.090 29.773 29.762 -0.132 0.000 1.875 77 H HN 0.336 nan 8.280 nan 0.000 0.570 78 L N -0.230 120.930 121.223 -0.105 0.000 2.131 78 L HA -0.166 4.174 4.340 0.000 0.000 0.210 78 L C 1.997 178.796 176.870 -0.118 0.000 1.092 78 L CA 1.043 55.801 54.840 -0.137 0.000 0.759 78 L CB -0.063 41.885 42.059 -0.184 0.000 0.903 78 L HN 0.209 nan 8.230 nan 0.000 0.435 79 D N 0.158 120.506 120.400 -0.088 0.000 2.190 79 D HA -0.181 4.459 4.640 0.000 0.000 0.200 79 D C 0.821 177.094 176.300 -0.044 0.000 0.992 79 D CA 1.316 55.278 54.000 -0.064 0.000 0.854 79 D CB -0.108 40.666 40.800 -0.044 0.000 0.936 79 D HN 0.230 nan 8.370 nan 0.000 0.462 80 N N -0.517 118.170 118.700 -0.021 0.000 2.700 80 N HA 0.069 4.809 4.740 0.000 0.000 0.242 80 N C 0.658 176.159 175.510 -0.015 0.000 1.541 80 N CA -0.067 52.968 53.050 -0.024 0.000 0.764 80 N CB -0.040 38.435 38.487 -0.021 0.000 1.319 80 N HN -0.127 nan 8.380 nan 0.000 0.518 81 L N 0.417 121.642 121.223 0.003 0.000 2.046 81 L HA -0.054 4.287 4.340 0.000 0.000 0.208 81 L C 2.069 179.021 176.870 0.137 0.000 1.077 81 L CA 1.058 55.974 54.840 0.126 0.000 0.747 81 L CB -0.149 41.966 42.059 0.092 0.000 0.896 81 L HN 0.310 nan 8.230 nan 0.000 0.432 82 K N 0.281 120.666 120.400 -0.025 0.000 2.057 82 K HA -0.121 4.199 4.320 0.000 0.000 0.207 82 K C 2.178 178.768 176.600 -0.016 0.000 1.049 82 K CA 1.280 57.455 56.287 -0.187 0.000 0.931 82 K CB -0.567 31.630 32.500 -0.506 0.000 0.714 82 K HN 0.405 nan 8.250 nan 0.000 0.440 83 G N 0.955 109.729 108.800 -0.043 0.000 2.587 83 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 83 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 83 G C 1.487 176.332 174.900 -0.092 0.000 1.240 83 G CA 1.726 46.798 45.100 -0.046 0.000 0.794 83 G HN 0.233 nan 8.290 nan 0.000 0.580 84 T N 1.016 115.456 114.554 -0.191 0.000 2.685 84 T HA -0.154 4.197 4.350 0.000 0.000 0.268 84 T C 1.809 176.162 174.700 -0.578 0.000 1.034 84 T CA 1.531 63.363 62.100 -0.447 0.000 1.149 84 T CB -0.326 68.201 68.868 -0.569 0.000 0.860 84 T HN 0.238 nan 8.240 nan 0.000 0.449 85 F N 0.517 120.455 119.950 -0.021 0.000 2.660 85 F HA 0.536 5.063 4.527 0.000 0.000 0.302 85 F C 2.025 177.874 175.800 0.081 0.000 1.103 85 F CA -0.515 57.490 58.000 0.008 0.000 1.340 85 F CB -0.459 38.519 39.000 -0.037 0.000 1.048 85 F HN 0.087 nan 8.300 nan 0.000 0.551 86 A N 0.035 122.980 122.820 0.208 0.000 1.908 86 A HA -0.183 4.137 4.320 0.000 0.000 0.218 86 A C 2.315 179.925 177.584 0.044 0.000 1.181 86 A CA 2.508 54.637 52.037 0.153 0.000 0.627 86 A CB -1.071 18.032 19.000 0.171 0.000 0.818 86 A HN 0.306 nan 8.150 nan 0.000 0.445 87 T N 0.203 114.779 114.554 0.037 0.000 2.737 87 T HA -0.055 4.296 4.350 0.000 0.000 0.265 87 T C 1.849 176.588 174.700 0.065 0.000 1.038 87 T CA 1.296 63.413 62.100 0.027 0.000 1.144 87 T CB -0.374 68.498 68.868 0.006 0.000 0.866 87 T HN 0.333 nan 8.240 nan 0.000 0.434 88 L N 0.880 122.172 121.223 0.115 0.000 2.042 88 L HA -0.167 4.173 4.340 0.000 0.000 0.210 88 L C 2.872 179.924 176.870 0.303 0.000 1.076 88 L CA 1.260 56.241 54.840 0.234 0.000 0.749 88 L CB -0.496 41.727 42.059 0.274 0.000 0.893 88 L HN 0.313 nan 8.230 nan 0.000 0.432 89 S N -0.450 115.353 115.700 0.172 0.000 2.348 89 S HA -0.229 4.241 4.470 0.000 0.000 0.221 89 S C 1.822 176.437 174.600 0.026 0.000 1.033 89 S CA 1.495 59.776 58.200 0.135 0.000 1.010 89 S CB -0.152 63.038 63.200 -0.017 0.000 0.891 89 S HN 0.408 nan 8.310 nan 0.000 0.442 90 E N 0.186 120.374 120.200 -0.020 0.000 2.097 90 E HA -0.200 4.150 4.350 0.000 0.000 0.196 90 E C 2.102 178.661 176.600 -0.068 0.000 1.000 90 E CA 1.450 57.814 56.400 -0.061 0.000 0.804 90 E CB -0.337 29.351 29.700 -0.021 0.000 0.740 90 E HN 0.431 nan 8.360 nan 0.000 0.454 91 L N 0.452 121.673 121.223 -0.003 0.000 2.017 91 L HA -0.185 4.155 4.340 0.000 0.000 0.208 91 L C 2.002 178.803 176.870 -0.116 0.000 1.073 91 L CA 1.908 56.715 54.840 -0.056 0.000 0.745 91 L CB -0.305 41.728 42.059 -0.044 0.000 0.894 91 L HN 0.107 nan 8.230 nan 0.000 0.432 92 H N -2.620 116.449 119.070 -0.003 0.000 2.491 92 H HA -0.123 4.434 4.556 0.000 0.000 0.290 92 H C 2.186 177.484 175.328 -0.050 0.000 1.050 92 H CA 1.318 57.421 56.048 0.092 0.000 1.309 92 H CB -0.375 29.646 29.762 0.432 0.000 1.392 92 H HN 0.502 nan 8.280 nan 0.000 0.554 93 C N 0.026 119.137 119.300 -0.315 0.000 2.668 93 C HA -0.049 4.411 4.460 0.000 0.000 0.283 93 C C 2.278 177.109 174.990 -0.265 0.000 1.317 93 C CA 0.629 59.249 59.018 -0.664 0.000 1.696 93 C CB -0.307 26.681 27.740 -1.253 0.000 2.138 93 C HN 0.515 nan 8.230 nan 0.000 0.520 94 D N 0.575 120.833 120.400 -0.237 0.000 2.123 94 D HA -0.055 4.585 4.640 0.000 0.000 0.200 94 D C 2.050 178.240 176.300 -0.184 0.000 0.976 94 D CA 1.200 55.142 54.000 -0.097 0.000 0.831 94 D CB -0.259 40.528 40.800 -0.022 0.000 0.974 94 D HN 0.453 nan 8.370 nan 0.000 0.469 95 K N -0.100 120.112 120.400 -0.314 0.000 2.313 95 K HA 0.234 4.554 4.320 0.000 0.000 0.197 95 K C 2.177 178.419 176.600 -0.597 0.000 1.061 95 K CA 0.134 56.197 56.287 -0.373 0.000 0.980 95 K CB 0.151 32.545 32.500 -0.177 0.000 0.888 95 K HN 0.181 nan 8.250 nan 0.000 0.502 96 L N 0.047 120.964 121.223 -0.509 0.000 2.408 96 L HA 0.151 4.491 4.340 0.000 0.000 0.215 96 L C -0.289 176.463 176.870 -0.196 0.000 1.081 96 L CA -0.011 54.642 54.840 -0.313 0.000 0.840 96 L CB -0.526 41.409 42.059 -0.206 0.000 1.002 96 L HN 0.247 nan 8.230 nan 0.000 0.468 97 H N -0.546 118.588 119.070 0.106 0.000 2.756 97 H HA -0.099 4.458 4.556 0.000 0.000 0.315 97 H C -0.399 175.120 175.328 0.319 0.000 1.210 97 H CA 0.123 56.267 56.048 0.160 0.000 1.150 97 H CB -2.221 27.596 29.762 0.092 0.000 1.463 97 H HN 0.071 nan 8.280 nan 0.000 0.427 98 V N 1.595 121.732 119.914 0.372 0.000 2.368 98 V HA 0.033 4.153 4.120 0.000 0.000 0.266 98 V C 1.001 177.166 176.094 0.118 0.000 1.045 98 V CA -0.608 61.830 62.300 0.230 0.000 0.899 98 V CB 1.588 33.413 31.823 0.003 0.000 1.006 98 V HN 0.340 nan 8.190 nan 0.000 0.470 99 D N 8.674 129.129 120.400 0.092 0.000 2.451 99 D HA 0.041 4.681 4.640 0.000 0.000 0.254 99 D C -1.274 174.741 176.300 -0.475 0.000 1.204 99 D CA -1.593 52.343 54.000 -0.106 0.000 0.896 99 D CB 1.594 42.399 40.800 0.008 0.000 1.136 99 D HN 0.258 nan 8.370 nan 0.000 0.499 100 P HA -0.161 nan 4.420 nan 0.000 0.224 100 P C 0.958 177.942 177.300 -0.526 0.000 1.142 100 P CA 0.712 63.285 63.100 -0.878 0.000 0.778 100 P CB 0.318 31.618 31.700 -0.666 0.000 0.764 101 E N 0.838 120.842 120.200 -0.326 0.000 2.058 101 E HA -0.200 4.150 4.350 0.000 0.000 0.194 101 E C 1.857 178.363 176.600 -0.156 0.000 0.997 101 E CA 1.383 57.685 56.400 -0.164 0.000 0.801 101 E CB -1.010 28.642 29.700 -0.080 0.000 0.746 101 E HN 0.122 nan 8.360 nan 0.000 0.450 102 N N -0.059 118.516 118.700 -0.208 0.000 2.096 102 N HA -0.214 4.526 4.740 0.000 0.000 0.195 102 N C 1.679 177.152 175.510 -0.062 0.000 1.017 102 N CA 1.616 54.576 53.050 -0.150 0.000 0.870 102 N CB -0.551 37.815 38.487 -0.202 0.000 1.024 102 N HN 0.232 nan 8.380 nan 0.000 0.434 103 F N 1.405 121.321 119.950 -0.056 0.000 2.126 103 F HA -0.092 4.435 4.527 0.000 0.000 0.299 103 F C 2.541 178.318 175.800 -0.037 0.000 1.096 103 F CA 0.799 58.761 58.000 -0.063 0.000 1.255 103 F CB -0.921 38.017 39.000 -0.103 0.000 0.997 103 F HN -0.009 nan 8.300 nan 0.000 0.479 104 R N 0.178 120.750 120.500 0.120 0.000 2.066 104 R HA -0.101 4.239 4.340 0.000 0.000 0.232 104 R C 2.308 178.624 176.300 0.027 0.000 1.131 104 R CA 1.229 57.366 56.100 0.061 0.000 0.955 104 R CB -0.721 29.592 30.300 0.020 0.000 0.851 104 R HN 0.277 nan 8.270 nan 0.000 0.432 105 L N 0.463 121.666 121.223 -0.034 0.000 2.013 105 L HA -0.248 4.092 4.340 0.000 0.000 0.212 105 L C 2.457 179.346 176.870 0.032 0.000 1.073 105 L CA 1.072 55.852 54.840 -0.100 0.000 0.753 105 L CB -0.602 41.282 42.059 -0.292 0.000 0.890 105 L HN 0.221 nan 8.230 nan 0.000 0.432 106 L N 0.338 121.605 121.223 0.073 0.000 2.046 106 L HA -0.055 4.285 4.340 0.000 0.000 0.208 106 L C 2.402 179.311 176.870 0.066 0.000 1.077 106 L CA 2.087 56.978 54.840 0.085 0.000 0.747 106 L CB -1.111 41.014 42.059 0.111 0.000 0.896 106 L HN 0.142 nan 8.230 nan 0.000 0.432 107 G N -0.450 108.402 108.800 0.087 0.000 2.476 107 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 107 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 107 G C 1.451 176.408 174.900 0.095 0.000 1.164 107 G CA 1.076 46.236 45.100 0.100 0.000 0.768 107 G HN 0.477 nan 8.290 nan 0.000 0.560 108 N N 0.035 118.793 118.700 0.096 0.000 2.250 108 N HA -0.043 4.697 4.740 0.000 0.000 0.181 108 N C 2.326 177.894 175.510 0.096 0.000 1.017 108 N CA 0.799 53.914 53.050 0.108 0.000 0.866 108 N CB -0.382 38.175 38.487 0.116 0.000 0.985 108 N HN 0.186 nan 8.380 nan 0.000 0.429 109 V N 1.482 121.457 119.914 0.101 0.000 2.407 109 V HA -0.164 3.956 4.120 0.000 0.000 0.248 109 V C 2.325 178.413 176.094 -0.010 0.000 1.055 109 V CA 0.917 63.254 62.300 0.061 0.000 1.049 109 V CB -0.442 31.433 31.823 0.087 0.000 0.662 109 V HN 0.190 nan 8.190 nan 0.000 0.455 110 L N -0.056 121.156 121.223 -0.019 0.000 2.017 110 L HA -0.120 4.220 4.340 0.000 0.000 0.208 110 L C 2.376 179.188 176.870 -0.098 0.000 1.073 110 L CA 1.917 56.708 54.840 -0.082 0.000 0.745 110 L CB -0.594 41.397 42.059 -0.115 0.000 0.894 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N 0.219 120.122 119.914 -0.018 0.000 2.287 111 V HA -0.248 3.872 4.120 0.000 0.000 0.248 111 V C 2.650 178.675 176.094 -0.115 0.000 1.053 111 V CA 1.867 64.163 62.300 -0.007 0.000 1.027 111 V CB -1.680 30.246 31.823 0.171 0.000 0.646 111 V HN 0.649 nan 8.190 nan 0.000 0.447 112 G N -0.434 108.342 108.800 -0.041 0.000 2.469 112 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 112 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 112 G C 1.663 176.498 174.900 -0.108 0.000 1.150 112 G CA 1.362 46.433 45.100 -0.049 0.000 0.763 112 G HN 0.396 nan 8.290 nan 0.000 0.561 113 V N 0.806 120.631 119.914 -0.149 0.000 2.323 113 V HA -0.074 4.046 4.120 0.000 0.000 0.244 113 V C 2.923 178.863 176.094 -0.257 0.000 1.041 113 V CA 1.403 63.597 62.300 -0.176 0.000 1.025 113 V CB -0.402 31.271 31.823 -0.249 0.000 0.656 113 V HN 0.358 nan 8.190 nan 0.000 0.451 114 L N 0.198 121.192 121.223 -0.381 0.000 2.043 114 L HA -0.219 4.121 4.340 0.000 0.000 0.212 114 L C 2.722 179.252 176.870 -0.566 0.000 1.075 114 L CA 1.702 56.262 54.840 -0.466 0.000 0.752 114 L CB -0.857 40.803 42.059 -0.665 0.000 0.891 114 L HN 0.380 nan 8.230 nan 0.000 0.432 115 A N -0.993 121.377 122.820 -0.750 0.000 1.877 115 A HA -0.276 4.044 4.320 0.000 0.000 0.216 115 A C 2.312 179.870 177.584 -0.043 0.000 1.186 115 A CA 1.719 53.511 52.037 -0.408 0.000 0.620 115 A CB -0.950 17.982 19.000 -0.114 0.000 0.822 115 A HN 0.518 nan 8.150 nan 0.000 0.443 116 H N -1.400 117.609 119.070 -0.103 0.000 2.389 116 H HA -0.134 4.422 4.556 0.000 0.000 0.299 116 H C 1.955 177.251 175.328 -0.054 0.000 1.081 116 H CA 1.826 57.852 56.048 -0.038 0.000 1.345 116 H CB -0.187 29.566 29.762 -0.015 0.000 1.393 116 H HN 0.715 nan 8.280 nan 0.000 0.520 117 H N -1.276 117.596 119.070 -0.331 0.000 2.333 117 H HA -0.091 4.465 4.556 0.000 0.000 0.302 117 H C 1.534 176.505 175.328 -0.595 0.000 1.075 117 H CA 1.181 56.901 56.048 -0.547 0.000 1.348 117 H CB 0.108 29.426 29.762 -0.741 0.000 1.393 117 H HN 0.313 nan 8.280 nan 0.000 0.509 118 F N 0.198 120.121 119.950 -0.046 0.000 2.746 118 F HA 0.152 4.679 4.527 0.000 0.000 0.297 118 F C 1.943 177.750 175.800 0.011 0.000 1.113 118 F CA 0.580 58.572 58.000 -0.013 0.000 1.367 118 F CB -0.072 38.949 39.000 0.035 0.000 1.111 118 F HN 0.249 nan 8.300 nan 0.000 0.590 119 G N 1.818 110.698 108.800 0.134 0.000 2.660 119 G HA2 -0.486 3.474 3.960 0.000 0.000 0.321 119 G HA3 -0.486 3.474 3.960 0.000 0.000 0.321 119 G C 1.566 176.581 174.900 0.192 0.000 1.246 119 G CA 0.948 46.114 45.100 0.111 0.000 1.000 119 G HN 0.425 nan 8.290 nan 0.000 0.550 120 K N 1.554 122.033 120.400 0.131 0.000 2.209 120 K HA -0.052 4.268 4.320 0.000 0.000 0.204 120 K C 2.029 178.701 176.600 0.121 0.000 1.048 120 K CA 2.161 58.515 56.287 0.112 0.000 0.940 120 K CB -0.283 32.258 32.500 0.068 0.000 0.729 120 K HN 0.734 nan 8.250 nan 0.000 0.451 121 E N 0.201 120.496 120.200 0.158 0.000 2.418 121 E HA -0.110 4.241 4.350 0.000 0.000 0.197 121 E C 0.160 176.850 176.600 0.149 0.000 1.026 121 E CA 0.239 56.715 56.400 0.127 0.000 0.862 121 E CB -0.199 29.571 29.700 0.116 0.000 0.799 121 E HN 0.232 nan 8.360 nan 0.000 0.518 122 F N 3.496 123.480 119.950 0.057 0.000 2.640 122 F HA 0.073 4.601 4.527 0.001 0.000 0.354 122 F C 0.491 176.317 175.800 0.044 0.000 1.213 122 F CA -0.643 57.381 58.000 0.040 0.000 1.314 122 F CB -0.397 38.653 39.000 0.083 0.000 1.679 122 F HN -0.193 nan 8.300 nan 0.000 0.622 123 T N 1.218 115.676 114.554 -0.159 0.000 2.813 123 T HA 0.199 4.549 4.350 0.000 0.000 0.297 123 T C -1.501 173.067 174.700 -0.220 0.000 1.036 123 T CA -1.472 60.554 62.100 -0.123 0.000 1.044 123 T CB 1.045 69.871 68.868 -0.071 0.000 0.993 123 T HN 0.148 nan 8.240 nan 0.000 0.535 124 P HA -0.087 nan 4.420 nan 0.000 0.218 124 P C -1.429 175.806 177.300 -0.108 0.000 1.154 124 P CA 1.541 64.588 63.100 -0.089 0.000 0.872 124 P CB -1.281 30.401 31.700 -0.030 0.000 0.790 125 P HA -0.042 nan 4.420 nan 0.000 0.222 125 P C 1.566 178.804 177.300 -0.104 0.000 1.153 125 P CA 0.815 63.870 63.100 -0.076 0.000 0.798 125 P CB -0.403 31.267 31.700 -0.050 0.000 0.796 126 V N 0.439 120.237 119.914 -0.195 0.000 2.323 126 V HA -0.240 3.880 4.120 0.000 0.000 0.244 126 V C 2.838 178.758 176.094 -0.290 0.000 1.041 126 V CA 1.884 64.052 62.300 -0.219 0.000 1.025 126 V CB -1.329 30.350 31.823 -0.239 0.000 0.656 126 V HN 0.171 nan 8.190 nan 0.000 0.451 127 Q N 0.384 119.827 119.800 -0.595 0.000 2.112 127 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 127 Q C 2.190 178.202 176.000 0.019 0.000 0.987 127 Q CA 2.358 57.953 55.803 -0.348 0.000 0.858 127 Q CB -0.294 28.313 28.738 -0.218 0.000 0.905 127 Q HN 0.610 nan 8.270 nan 0.000 0.420 128 A N 0.912 123.723 122.820 -0.015 0.000 1.855 128 A HA -0.088 4.232 4.320 0.000 0.000 0.215 128 A C 2.366 179.983 177.584 0.055 0.000 1.191 128 A CA 1.767 53.822 52.037 0.031 0.000 0.613 128 A CB -1.203 17.802 19.000 0.009 0.000 0.829 128 A HN 0.599 nan 8.150 nan 0.000 0.442 129 A N -1.203 121.636 122.820 0.032 0.000 1.873 129 A HA -0.187 4.133 4.320 0.000 0.000 0.218 129 A C 2.112 179.687 177.584 -0.014 0.000 1.193 129 A CA 1.854 53.886 52.037 -0.007 0.000 0.629 129 A CB -1.061 17.915 19.000 -0.040 0.000 0.826 129 A HN 0.596 nan 8.150 nan 0.000 0.447 130 Y N 0.306 120.653 120.300 0.077 0.000 2.165 130 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 130 Y C 2.896 178.888 175.900 0.153 0.000 1.155 130 Y CA 1.947 60.148 58.100 0.168 0.000 1.164 130 Y CB -0.161 38.496 38.460 0.329 0.000 0.978 130 Y HN 0.375 nan 8.280 nan 0.000 0.513 131 Q N 0.183 120.136 119.800 0.255 0.000 2.226 131 Q HA -0.184 4.157 4.340 0.000 0.000 0.204 131 Q C 1.958 178.034 176.000 0.127 0.000 0.975 131 Q CA 1.303 57.218 55.803 0.186 0.000 0.866 131 Q CB -0.200 28.627 28.738 0.148 0.000 0.915 131 Q HN 0.539 nan 8.270 nan 0.000 0.440 132 K N -0.022 120.434 120.400 0.093 0.000 2.044 132 K HA -0.041 4.279 4.320 0.000 0.000 0.204 132 K C 2.246 178.862 176.600 0.027 0.000 1.049 132 K CA 0.792 57.129 56.287 0.084 0.000 0.945 132 K CB -0.004 32.552 32.500 0.094 0.000 0.724 132 K HN -0.067 nan 8.250 nan 0.000 0.440 133 V N 1.698 121.593 119.914 -0.032 0.000 2.252 133 V HA -0.274 3.847 4.120 0.000 0.000 0.249 133 V C 2.395 178.480 176.094 -0.014 0.000 1.056 133 V CA 2.200 64.440 62.300 -0.100 0.000 1.022 133 V CB -0.701 31.003 31.823 -0.197 0.000 0.641 133 V HN 0.307 nan 8.190 nan 0.000 0.445 134 V N -0.821 119.172 119.914 0.133 0.000 2.594 134 V HA -0.095 4.025 4.120 0.000 0.000 0.253 134 V C 2.254 178.400 176.094 0.086 0.000 1.069 134 V CA 2.029 64.438 62.300 0.182 0.000 1.082 134 V CB -0.978 30.999 31.823 0.257 0.000 0.680 134 V HN 0.406 nan 8.190 nan 0.000 0.469 135 A N 0.777 123.637 122.820 0.067 0.000 2.030 135 A HA 0.318 4.638 4.320 0.000 0.000 0.215 135 A C 2.295 179.893 177.584 0.022 0.000 1.164 135 A CA 1.126 53.196 52.037 0.055 0.000 0.697 135 A CB -1.050 17.993 19.000 0.072 0.000 0.827 135 A HN 0.653 nan 8.150 nan 0.000 0.457 136 G N -0.253 108.542 108.800 -0.009 0.000 2.402 136 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 136 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 136 G C 1.475 176.295 174.900 -0.133 0.000 1.162 136 G CA 1.282 46.347 45.100 -0.058 0.000 0.777 136 G HN 0.262 nan 8.290 nan 0.000 0.539 137 V N 1.500 121.285 119.914 -0.216 0.000 2.307 137 V HA -0.086 4.035 4.120 0.000 0.000 0.245 137 V C 3.306 179.182 176.094 -0.363 0.000 1.045 137 V CA 1.998 64.040 62.300 -0.431 0.000 1.024 137 V CB -0.771 30.750 31.823 -0.502 0.000 0.651 137 V HN 0.453 nan 8.190 nan 0.000 0.449 138 A N 0.119 122.837 122.820 -0.170 0.000 1.969 138 A HA -0.179 4.141 4.320 0.000 0.000 0.218 138 A C 2.029 179.626 177.584 0.022 0.000 1.169 138 A CA 1.837 53.846 52.037 -0.046 0.000 0.635 138 A CB -0.571 18.485 19.000 0.093 0.000 0.810 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 N N 0.589 119.289 118.700 -0.001 0.000 2.109 139 N HA -0.031 4.709 4.740 0.000 0.000 0.188 139 N C 1.912 177.477 175.510 0.092 0.000 1.034 139 N CA 1.644 54.723 53.050 0.048 0.000 0.846 139 N CB -0.678 37.833 38.487 0.039 0.000 1.010 139 N HN 0.399 nan 8.380 nan 0.000 0.425 140 A N 0.895 123.733 122.820 0.030 0.000 1.978 140 A HA -0.060 4.260 4.320 0.000 0.000 0.220 140 A C 2.240 180.016 177.584 0.319 0.000 1.170 140 A CA 1.012 53.135 52.037 0.144 0.000 0.636 140 A CB -0.718 18.315 19.000 0.055 0.000 0.810 140 A HN 0.247 nan 8.150 nan 0.000 0.448 141 L N -1.488 119.738 121.223 0.004 0.000 2.313 141 L HA -0.030 4.310 4.340 0.000 0.000 0.214 141 L C 2.542 179.551 176.870 0.232 0.000 1.119 141 L CA 0.768 55.544 54.840 -0.106 0.000 0.809 141 L CB -0.170 41.385 42.059 -0.839 0.000 0.933 141 L HN 0.425 nan 8.230 nan 0.000 0.449 142 A N -1.189 121.784 122.820 0.254 0.000 2.308 142 A HA -0.040 4.280 4.320 0.000 0.000 0.217 142 A C 1.899 179.674 177.584 0.317 0.000 1.216 142 A CA -0.115 52.077 52.037 0.258 0.000 0.864 142 A CB -0.571 18.448 19.000 0.031 0.000 0.902 142 A HN 0.534 nan 8.150 nan 0.000 0.499 143 H N -0.694 118.508 119.070 0.220 0.000 2.495 143 H HA 0.098 4.655 4.556 0.000 0.000 0.287 143 H C 0.345 175.792 175.328 0.199 0.000 1.033 143 H CA 1.237 57.389 56.048 0.172 0.000 1.307 143 H CB -0.022 29.808 29.762 0.113 0.000 1.401 143 H HN 0.167 nan 8.280 nan 0.000 0.555 144 K N 0.720 121.023 120.400 -0.162 0.000 2.397 144 K HA 0.094 4.414 4.320 0.000 0.000 0.202 144 K C -0.471 176.155 176.600 0.043 0.000 1.022 144 K CA -0.457 55.777 56.287 -0.087 0.000 1.141 144 K CB -0.346 32.016 32.500 -0.230 0.000 0.857 144 K HN 0.207 nan 8.250 nan 0.000 0.514 145 Y N 1.721 122.026 120.300 0.007 0.000 2.550 145 Y HA 0.033 4.584 4.550 0.000 0.000 0.343 145 Y C 1.241 177.147 175.900 0.010 0.000 1.245 145 Y CA 0.394 58.475 58.100 -0.031 0.000 1.462 145 Y CB 0.338 38.799 38.460 0.001 0.000 1.340 145 Y HN 0.334 nan 8.280 nan 0.000 0.604 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.784 29.762 0.036 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496