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 1abw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 H N 4.782 123.829 119.070 -0.038 0.000 2.742 2 H HA 0.633 5.196 4.556 0.012 0.000 0.302 2 H C -1.656 173.645 175.328 -0.044 0.000 1.069 2 H CA 0.049 56.074 56.048 -0.039 0.000 1.446 2 H CB 1.028 30.772 29.762 -0.029 0.000 1.462 2 H HN 0.747 nan 8.280 nan 0.000 0.499 3 L N 4.865 125.801 121.223 -0.477 0.000 2.362 3 L HA 0.180 4.527 4.340 0.012 0.000 0.271 3 L C 0.820 177.386 176.870 -0.506 0.000 1.002 3 L CA -0.930 53.630 54.840 -0.467 0.000 0.818 3 L CB 2.235 44.146 42.059 -0.247 0.000 1.298 3 L HN 0.724 nan 8.230 nan 0.000 0.420 4 T N -1.175 113.146 114.554 -0.388 0.000 2.813 4 T HA 0.183 4.541 4.350 0.012 0.000 0.297 4 T C -1.701 172.928 174.700 -0.118 0.000 1.036 4 T CA -1.331 60.655 62.100 -0.191 0.000 1.044 4 T CB 0.879 69.685 68.868 -0.103 0.000 0.993 4 T HN 0.397 nan 8.240 nan 0.000 0.535 5 P HA -0.129 nan 4.420 nan 0.000 0.216 5 P C 1.220 178.488 177.300 -0.054 0.000 1.153 5 P CA 1.358 64.431 63.100 -0.046 0.000 0.858 5 P CB 0.071 31.758 31.700 -0.022 0.000 0.789 6 E N -0.154 120.016 120.200 -0.050 0.000 2.110 6 E HA -0.170 4.188 4.350 0.012 0.000 0.193 6 E C 2.094 178.655 176.600 -0.065 0.000 0.988 6 E CA 1.048 57.420 56.400 -0.047 0.000 0.804 6 E CB -0.361 29.316 29.700 -0.038 0.000 0.745 6 E HN 0.445 nan 8.360 nan 0.000 0.458 7 E N 0.531 120.677 120.200 -0.091 0.000 2.107 7 E HA -0.158 4.200 4.350 0.012 0.000 0.191 7 E C 1.993 178.511 176.600 -0.136 0.000 0.982 7 E CA 0.687 57.017 56.400 -0.116 0.000 0.809 7 E CB 0.012 29.626 29.700 -0.143 0.000 0.756 7 E HN 0.065 nan 8.360 nan 0.000 0.459 8 K N 1.078 121.401 120.400 -0.128 0.000 2.062 8 K HA -0.114 4.213 4.320 0.012 0.000 0.205 8 K C 2.319 178.863 176.600 -0.093 0.000 1.051 8 K CA 1.512 57.722 56.287 -0.129 0.000 0.941 8 K CB 0.004 32.437 32.500 -0.112 0.000 0.719 8 K HN 0.087 nan 8.250 nan 0.000 0.440 9 S N 0.268 115.929 115.700 -0.064 0.000 2.402 9 S HA -0.048 4.430 4.470 0.012 0.000 0.229 9 S C 2.177 176.765 174.600 -0.020 0.000 1.021 9 S CA 0.816 58.995 58.200 -0.035 0.000 0.974 9 S CB -0.168 63.017 63.200 -0.025 0.000 0.800 9 S HN 0.370 nan 8.310 nan 0.000 0.484 10 A N 1.675 124.475 122.820 -0.032 0.000 1.877 10 A HA 0.077 4.404 4.320 0.012 0.000 0.216 10 A C 2.416 180.030 177.584 0.049 0.000 1.186 10 A CA 1.642 53.679 52.037 -0.000 0.000 0.620 10 A CB -1.140 17.847 19.000 -0.021 0.000 0.822 10 A HN 0.439 nan 8.150 nan 0.000 0.443 11 V N -0.445 119.428 119.914 -0.068 0.000 2.261 11 V HA -0.222 3.905 4.120 0.012 0.000 0.246 11 V C 2.770 178.912 176.094 0.079 0.000 1.047 11 V CA 2.523 64.712 62.300 -0.185 0.000 1.015 11 V CB -1.229 30.312 31.823 -0.469 0.000 0.642 11 V HN 0.597 nan 8.190 nan 0.000 0.446 12 T N 0.312 114.882 114.554 0.027 0.000 2.674 12 T HA -0.149 4.209 4.350 0.012 0.000 0.265 12 T C 2.076 176.861 174.700 0.142 0.000 1.039 12 T CA 1.659 63.813 62.100 0.090 0.000 1.150 12 T CB -0.490 68.390 68.868 0.020 0.000 0.864 12 T HN 0.557 nan 8.240 nan 0.000 0.427 13 A N 1.509 124.383 122.820 0.089 0.000 1.917 13 A HA -0.049 4.279 4.320 0.012 0.000 0.219 13 A C 2.300 179.927 177.584 0.071 0.000 1.182 13 A CA 1.197 53.275 52.037 0.068 0.000 0.633 13 A CB -0.835 18.186 19.000 0.035 0.000 0.819 13 A HN 0.422 nan 8.150 nan 0.000 0.448 14 L N -1.482 119.809 121.223 0.113 0.000 2.072 14 L HA -0.116 4.231 4.340 0.012 0.000 0.205 14 L C 2.328 179.252 176.870 0.090 0.000 1.079 14 L CA 1.577 56.417 54.840 0.001 0.000 0.752 14 L CB -0.760 41.355 42.059 0.095 0.000 0.906 14 L HN 0.785 nan 8.230 nan 0.000 0.436 15 W N 0.884 122.256 121.300 0.119 0.000 2.421 15 W HA -0.149 4.518 4.660 0.011 0.000 0.270 15 W C 1.834 178.412 176.519 0.099 0.000 1.233 15 W CA 1.147 58.584 57.345 0.154 0.000 1.226 15 W CB -0.140 29.445 29.460 0.209 0.000 1.121 15 W HN 0.288 nan 8.180 nan 0.000 0.579 16 G N 0.487 109.375 108.800 0.147 0.000 2.471 16 G HA2 -0.250 3.717 3.960 0.012 0.000 0.219 16 G HA3 -0.250 3.717 3.960 0.012 0.000 0.219 16 G C 1.410 176.309 174.900 -0.002 0.000 1.125 16 G CA 0.507 45.644 45.100 0.061 0.000 0.775 16 G HN 0.253 nan 8.290 nan 0.000 0.548 17 K N -0.147 120.253 120.400 -0.001 0.000 2.374 17 K HA 0.240 4.567 4.320 0.012 0.000 0.196 17 K C -0.097 176.546 176.600 0.071 0.000 1.023 17 K CA -0.257 56.075 56.287 0.074 0.000 1.103 17 K CB 1.145 33.751 32.500 0.176 0.000 0.848 17 K HN 0.102 nan 8.250 nan 0.000 0.528 18 V N 2.963 122.787 119.914 -0.150 0.000 2.461 18 V HA 0.038 4.166 4.120 0.012 0.000 0.275 18 V C 0.015 175.888 176.094 -0.369 0.000 1.047 18 V CA -0.868 61.220 62.300 -0.355 0.000 0.955 18 V CB 0.974 32.277 31.823 -0.867 0.000 0.988 18 V HN 0.238 nan 8.190 nan 0.000 0.471 19 N N 5.116 123.630 118.700 -0.310 0.000 2.482 19 N HA 0.102 4.849 4.740 0.012 0.000 0.242 19 N C 0.872 176.239 175.510 -0.239 0.000 1.100 19 N CA -0.028 52.891 53.050 -0.218 0.000 0.946 19 N CB 1.476 39.863 38.487 -0.167 0.000 1.227 19 N HN 0.372 nan 8.380 nan 0.000 0.508 20 V N 2.891 122.685 119.914 -0.200 0.000 2.380 20 V HA -0.276 3.851 4.120 0.012 0.000 0.251 20 V C 1.459 177.507 176.094 -0.076 0.000 1.063 20 V CA 1.851 64.078 62.300 -0.123 0.000 1.055 20 V CB -0.380 31.448 31.823 0.008 0.000 0.657 20 V HN 0.563 nan 8.190 nan 0.000 0.455 21 D N -0.336 120.025 120.400 -0.065 0.000 2.097 21 D HA -0.183 4.464 4.640 0.012 0.000 0.195 21 D C 2.200 178.459 176.300 -0.069 0.000 0.989 21 D CA 1.622 55.593 54.000 -0.048 0.000 0.827 21 D CB -0.233 40.543 40.800 -0.040 0.000 0.966 21 D HN 0.600 nan 8.370 nan 0.000 0.456 22 E N 0.314 120.452 120.200 -0.102 0.000 2.047 22 E HA -0.115 4.242 4.350 0.012 0.000 0.191 22 E C 2.058 178.572 176.600 -0.143 0.000 0.987 22 E CA 0.659 56.988 56.400 -0.117 0.000 0.799 22 E CB 0.190 29.807 29.700 -0.139 0.000 0.752 22 E HN 0.002 nan 8.360 nan 0.000 0.449 23 V N 0.482 120.275 119.914 -0.201 0.000 2.548 23 V HA -0.130 3.998 4.120 0.012 0.000 0.249 23 V C 2.301 178.320 176.094 -0.125 0.000 1.055 23 V CA 1.683 63.856 62.300 -0.212 0.000 1.065 23 V CB -0.510 31.130 31.823 -0.305 0.000 0.681 23 V HN 0.461 nan 8.190 nan 0.000 0.462 24 G N 0.204 108.951 108.800 -0.089 0.000 2.402 24 G HA2 -0.135 3.833 3.960 0.012 0.000 0.216 24 G HA3 -0.135 3.833 3.960 0.012 0.000 0.216 24 G C 1.626 176.499 174.900 -0.045 0.000 1.162 24 G CA 0.873 45.944 45.100 -0.048 0.000 0.777 24 G HN 0.563 nan 8.290 nan 0.000 0.539 25 G N 0.108 108.880 108.800 -0.046 0.000 2.408 25 G HA2 -0.094 3.874 3.960 0.012 0.000 0.217 25 G HA3 -0.094 3.874 3.960 0.012 0.000 0.217 25 G C 1.624 176.500 174.900 -0.039 0.000 1.150 25 G CA 0.965 46.044 45.100 -0.035 0.000 0.776 25 G HN 0.351 nan 8.290 nan 0.000 0.542 26 E N 0.763 120.931 120.200 -0.053 0.000 2.031 26 E HA -0.092 4.265 4.350 0.012 0.000 0.193 26 E C 2.996 179.568 176.600 -0.046 0.000 0.994 26 E CA 1.106 57.477 56.400 -0.048 0.000 0.800 26 E CB -0.377 29.289 29.700 -0.057 0.000 0.752 26 E HN 0.304 nan 8.360 nan 0.000 0.447 27 A N 1.050 123.837 122.820 -0.053 0.000 1.877 27 A HA -0.178 4.149 4.320 0.012 0.000 0.216 27 A C 2.252 179.821 177.584 -0.024 0.000 1.186 27 A CA 1.309 53.319 52.037 -0.044 0.000 0.620 27 A CB -0.669 18.294 19.000 -0.063 0.000 0.822 27 A HN 0.247 nan 8.150 nan 0.000 0.443 28 L N -0.107 121.102 121.223 -0.024 0.000 2.093 28 L HA 0.020 4.367 4.340 0.012 0.000 0.208 28 L C 2.467 179.318 176.870 -0.033 0.000 1.085 28 L CA 2.023 56.853 54.840 -0.016 0.000 0.755 28 L CB -0.902 41.148 42.059 -0.016 0.000 0.904 28 L HN 0.334 nan 8.230 nan 0.000 0.435 29 G N -0.892 107.887 108.800 -0.035 0.000 2.433 29 G HA2 -0.261 3.706 3.960 0.012 0.000 0.216 29 G HA3 -0.261 3.706 3.960 0.012 0.000 0.216 29 G C 1.745 176.618 174.900 -0.045 0.000 1.186 29 G CA 0.726 45.803 45.100 -0.037 0.000 0.779 29 G HN 0.350 nan 8.290 nan 0.000 0.543 30 R N -0.473 119.997 120.500 -0.049 0.000 2.120 30 R HA 0.011 4.358 4.340 0.012 0.000 0.234 30 R C 2.495 178.754 176.300 -0.069 0.000 1.123 30 R CA 1.031 57.089 56.100 -0.070 0.000 0.975 30 R CB -0.471 29.787 30.300 -0.070 0.000 0.866 30 R HN 0.391 nan 8.270 nan 0.000 0.446 31 L N 0.717 121.933 121.223 -0.012 0.000 2.046 31 L HA -0.155 4.192 4.340 0.012 0.000 0.208 31 L C 1.790 178.657 176.870 -0.005 0.000 1.077 31 L CA 1.666 56.538 54.840 0.053 0.000 0.747 31 L CB -0.297 41.815 42.059 0.088 0.000 0.896 31 L HN 0.056 nan 8.230 nan 0.000 0.432 32 L N -1.280 119.933 121.223 -0.017 0.000 2.201 32 L HA -0.090 4.258 4.340 0.012 0.000 0.212 32 L C 2.321 179.149 176.870 -0.070 0.000 1.105 32 L CA 1.141 55.968 54.840 -0.020 0.000 0.775 32 L CB -0.836 41.221 42.059 -0.004 0.000 0.913 32 L HN 0.138 nan 8.230 nan 0.000 0.440 33 V N -1.974 117.881 119.914 -0.099 0.000 2.331 33 V HA -0.121 4.007 4.120 0.012 0.000 0.242 33 V C 2.302 178.272 176.094 -0.207 0.000 1.034 33 V CA 0.999 63.228 62.300 -0.119 0.000 1.027 33 V CB -0.115 31.646 31.823 -0.104 0.000 0.667 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.284 118.438 119.914 -0.320 0.000 2.515 34 V HA -0.135 3.992 4.120 0.012 0.000 0.250 34 V C 0.730 176.285 176.094 -0.899 0.000 1.058 34 V CA 1.412 63.352 62.300 -0.600 0.000 1.064 34 V CB -0.604 30.778 31.823 -0.736 0.000 0.675 34 V HN 0.614 nan 8.190 nan 0.000 0.461 35 Y N 0.284 120.346 120.300 -0.397 0.000 2.748 35 Y HA 0.375 4.932 4.550 0.012 0.000 0.359 35 Y C -1.580 173.838 175.900 -0.803 0.000 1.030 35 Y CA -3.029 54.498 58.100 -0.955 0.000 1.169 35 Y CB 0.528 38.365 38.460 -1.038 0.000 1.127 35 Y HN 0.110 nan 8.280 nan 0.000 0.644 36 P HA -0.192 nan 4.420 nan 0.000 0.221 36 P C 1.012 178.331 177.300 0.031 0.000 1.145 36 P CA 1.530 64.584 63.100 -0.077 0.000 0.795 36 P CB -0.030 31.693 31.700 0.039 0.000 0.775 37 W N 1.057 122.406 121.300 0.081 0.000 2.611 37 W HA -0.040 4.627 4.660 0.011 0.000 0.251 37 W C 1.573 178.098 176.519 0.010 0.000 1.265 37 W CA 1.327 58.685 57.345 0.022 0.000 1.295 37 W CB -2.343 27.126 29.460 0.014 0.000 1.129 37 W HN -0.056 nan 8.180 nan 0.000 0.630 38 T N -1.795 112.706 114.554 -0.088 0.000 3.072 38 T HA -0.111 4.246 4.350 0.012 0.000 0.266 38 T C 1.473 176.292 174.700 0.198 0.000 1.127 38 T CA 1.200 63.360 62.100 0.100 0.000 1.107 38 T CB -0.439 68.476 68.868 0.078 0.000 0.910 38 T HN 0.453 nan 8.240 nan 0.000 0.513 39 Q N 0.986 120.855 119.800 0.115 0.000 2.436 39 Q HA -0.004 4.343 4.340 0.012 0.000 0.209 39 Q C 2.484 178.467 176.000 -0.028 0.000 0.965 39 Q CA 0.647 56.543 55.803 0.156 0.000 0.910 39 Q CB -0.230 28.569 28.738 0.101 0.000 0.980 39 Q HN 0.745 nan 8.270 nan 0.000 0.491 40 R N -0.151 120.212 120.500 -0.228 0.000 2.193 40 R HA -0.120 4.227 4.340 0.012 0.000 0.229 40 R C 0.784 176.730 176.300 -0.591 0.000 1.110 40 R CA 1.264 57.109 56.100 -0.425 0.000 0.988 40 R CB -0.265 29.682 30.300 -0.588 0.000 0.871 40 R HN 0.170 nan 8.270 nan 0.000 0.458 41 F N -0.307 119.393 119.950 -0.416 0.000 2.776 41 F HA 0.254 4.787 4.527 0.010 0.000 0.300 41 F C 0.325 175.500 175.800 -1.042 0.000 1.116 41 F CA -0.128 57.417 58.000 -0.758 0.000 1.375 41 F CB 0.349 38.718 39.000 -1.052 0.000 1.109 41 F HN -0.114 nan 8.300 nan 0.000 0.585 42 F N -0.546 119.297 119.950 -0.177 0.000 2.841 42 F HA 0.291 4.824 4.527 0.011 0.000 0.358 42 F C 1.390 177.075 175.800 -0.191 0.000 1.261 42 F CA -0.832 56.887 58.000 -0.469 0.000 1.233 42 F CB -0.370 38.167 39.000 -0.772 0.000 1.008 42 F HN -0.176 nan 8.300 nan 0.000 0.507 43 E N -0.087 120.121 120.200 0.013 0.000 2.171 43 E HA -0.149 4.208 4.350 0.012 0.000 0.197 43 E C 1.605 178.286 176.600 0.134 0.000 0.997 43 E CA 1.201 57.638 56.400 0.061 0.000 0.810 43 E CB -0.097 29.613 29.700 0.017 0.000 0.738 43 E HN 0.227 nan 8.360 nan 0.000 0.467 44 S N 0.231 116.045 115.700 0.190 0.000 2.603 44 S HA 0.052 4.530 4.470 0.012 0.000 0.220 44 S C 0.922 175.763 174.600 0.402 0.000 0.967 44 S CA -0.208 58.142 58.200 0.249 0.000 0.920 44 S CB -0.113 63.223 63.200 0.227 0.000 0.773 44 S HN 0.120 nan 8.310 nan 0.000 0.529 45 F N 1.984 121.991 119.950 0.095 0.000 2.780 45 F HA 0.287 4.820 4.527 0.009 0.000 0.299 45 F C 1.859 177.684 175.800 0.043 0.000 1.146 45 F CA 0.004 58.046 58.000 0.070 0.000 1.428 45 F CB -0.718 38.328 39.000 0.076 0.000 1.115 45 F HN 0.322 nan 8.300 nan 0.000 0.583 46 G N -0.111 108.816 108.800 0.212 0.000 2.601 46 G HA2 -0.231 3.736 3.960 0.012 0.000 0.224 46 G HA3 -0.231 3.736 3.960 0.012 0.000 0.224 46 G C -0.897 174.064 174.900 0.102 0.000 1.171 46 G CA -0.335 44.834 45.100 0.115 0.000 1.009 46 G HN 0.110 nan 8.290 nan 0.000 0.589 47 D N 1.443 121.885 120.400 0.070 0.000 2.336 47 D HA 0.556 5.204 4.640 0.012 0.000 0.249 47 D C 1.141 177.477 176.300 0.061 0.000 1.213 47 D CA 0.002 54.034 54.000 0.055 0.000 0.870 47 D CB 0.324 41.144 40.800 0.033 0.000 1.076 47 D HN 0.427 nan 8.370 nan 0.000 0.483 48 L N 2.794 124.055 121.223 0.063 0.000 3.229 48 L HA 0.076 4.423 4.340 0.012 0.000 0.286 48 L C 1.896 178.789 176.870 0.038 0.000 1.239 48 L CA -0.144 54.731 54.840 0.058 0.000 1.035 48 L CB 0.245 42.354 42.059 0.083 0.000 1.408 48 L HN 0.311 nan 8.230 nan 0.000 0.593 49 S N -0.835 114.883 115.700 0.030 0.000 2.368 49 S HA -0.067 4.410 4.470 0.012 0.000 0.225 49 S C 1.115 175.722 174.600 0.012 0.000 1.030 49 S CA 1.121 59.334 58.200 0.021 0.000 0.999 49 S CB -0.513 62.699 63.200 0.019 0.000 0.844 49 S HN 0.484 nan 8.310 nan 0.000 0.459 50 T N -2.543 112.015 114.554 0.007 0.000 2.924 50 T HA 0.590 4.947 4.350 0.012 0.000 0.291 50 T C -2.648 172.047 174.700 -0.008 0.000 1.045 50 T CA -2.056 60.043 62.100 -0.002 0.000 1.015 50 T CB 1.609 70.475 68.868 -0.003 0.000 1.103 50 T HN -0.207 nan 8.240 nan 0.000 0.496 51 P HA -0.086 nan 4.420 nan 0.000 0.216 51 P C 0.577 177.864 177.300 -0.021 0.000 1.153 51 P CA 1.304 64.387 63.100 -0.027 0.000 0.858 51 P CB -0.058 31.620 31.700 -0.036 0.000 0.789 52 D N -1.249 119.141 120.400 -0.017 0.000 2.224 52 D HA -0.054 4.593 4.640 0.012 0.000 0.205 52 D C 2.000 178.295 176.300 -0.009 0.000 0.965 52 D CA 1.072 55.064 54.000 -0.014 0.000 0.852 52 D CB -0.465 40.328 40.800 -0.013 0.000 0.947 52 D HN 0.061 nan 8.370 nan 0.000 0.494 53 A N 0.344 123.162 122.820 -0.004 0.000 1.873 53 A HA -0.119 4.208 4.320 0.012 0.000 0.215 53 A C 2.317 179.906 177.584 0.007 0.000 1.186 53 A CA 0.975 53.014 52.037 0.004 0.000 0.616 53 A CB -0.768 18.238 19.000 0.010 0.000 0.823 53 A HN 0.125 nan 8.150 nan 0.000 0.442 54 V N 0.101 120.018 119.914 0.005 0.000 2.307 54 V HA -0.258 3.869 4.120 0.012 0.000 0.245 54 V C 2.610 178.702 176.094 -0.003 0.000 1.045 54 V CA 1.940 64.245 62.300 0.008 0.000 1.024 54 V CB -0.690 31.132 31.823 -0.002 0.000 0.651 54 V HN 0.494 nan 8.190 nan 0.000 0.449 55 M N 0.442 120.034 119.600 -0.013 0.000 2.374 55 M HA -0.007 4.480 4.480 0.012 0.000 0.264 55 M C 1.956 178.245 176.300 -0.017 0.000 1.067 55 M CA 1.719 57.008 55.300 -0.019 0.000 1.103 55 M CB -1.407 31.179 32.600 -0.023 0.000 1.402 55 M HN 0.451 nan 8.290 nan 0.000 0.444 56 G N -0.454 108.338 108.800 -0.014 0.000 3.159 56 G HA2 -0.038 3.930 3.960 0.012 0.000 0.232 56 G HA3 -0.038 3.930 3.960 0.012 0.000 0.232 56 G C 0.510 175.400 174.900 -0.018 0.000 1.116 56 G CA -0.316 44.774 45.100 -0.016 0.000 0.767 56 G HN 0.374 nan 8.290 nan 0.000 0.547 57 N N 1.985 120.677 118.700 -0.013 0.000 2.434 57 N HA 0.054 4.801 4.740 0.012 0.000 0.268 57 N C -0.887 174.596 175.510 -0.047 0.000 1.256 57 N CA -1.263 51.776 53.050 -0.019 0.000 0.914 57 N CB 1.953 40.445 38.487 0.009 0.000 1.088 57 N HN 0.014 nan 8.380 nan 0.000 0.478 58 P HA -0.164 nan 4.420 nan 0.000 0.218 58 P C 0.598 177.820 177.300 -0.131 0.000 1.148 58 P CA 1.414 64.467 63.100 -0.078 0.000 0.822 58 P CB 0.411 32.069 31.700 -0.069 0.000 0.784 59 K N -0.435 119.827 120.400 -0.231 0.000 2.155 59 K HA -0.007 4.320 4.320 0.012 0.000 0.203 59 K C 2.174 178.530 176.600 -0.407 0.000 1.052 59 K CA 0.763 56.753 56.287 -0.495 0.000 0.948 59 K CB -0.467 31.470 32.500 -0.938 0.000 0.728 59 K HN 0.034 nan 8.250 nan 0.000 0.448 60 V N 2.105 121.944 119.914 -0.125 0.000 2.307 60 V HA -0.240 3.888 4.120 0.012 0.000 0.245 60 V C 2.070 178.190 176.094 0.043 0.000 1.045 60 V CA 1.690 64.035 62.300 0.076 0.000 1.024 60 V CB -0.329 31.525 31.823 0.051 0.000 0.651 60 V HN 0.286 nan 8.190 nan 0.000 0.449 61 K N 0.377 120.770 120.400 -0.011 0.000 2.032 61 K HA -0.160 4.168 4.320 0.012 0.000 0.209 61 K C 2.318 178.918 176.600 0.000 0.000 1.048 61 K CA 1.573 57.852 56.287 -0.013 0.000 0.927 61 K CB -0.485 31.998 32.500 -0.028 0.000 0.712 61 K HN 0.462 nan 8.250 nan 0.000 0.441 62 A N 1.086 123.899 122.820 -0.012 0.000 1.908 62 A HA -0.236 4.091 4.320 0.012 0.000 0.218 62 A C 1.998 179.630 177.584 0.081 0.000 1.181 62 A CA 1.900 53.942 52.037 0.009 0.000 0.627 62 A CB -0.732 18.248 19.000 -0.034 0.000 0.818 62 A HN 0.358 nan 8.150 nan 0.000 0.445 63 H N -0.545 118.540 119.070 0.025 0.000 2.363 63 H HA 0.048 4.612 4.556 0.013 0.000 0.301 63 H C 2.207 177.594 175.328 0.099 0.000 1.074 63 H CA 1.566 57.691 56.048 0.128 0.000 1.354 63 H CB -0.586 29.354 29.762 0.296 0.000 1.397 63 H HN 0.341 nan 8.280 nan 0.000 0.516 64 G N 0.458 109.272 108.800 0.024 0.000 2.442 64 G HA2 -0.333 3.635 3.960 0.012 0.000 0.219 64 G HA3 -0.333 3.635 3.960 0.012 0.000 0.219 64 G C 1.704 176.582 174.900 -0.037 0.000 1.141 64 G CA 0.900 45.977 45.100 -0.037 0.000 0.763 64 G HN 0.469 nan 8.290 nan 0.000 0.554 65 K N 0.468 120.860 120.400 -0.013 0.000 2.097 65 K HA -0.052 4.276 4.320 0.012 0.000 0.206 65 K C 2.378 178.991 176.600 0.022 0.000 1.049 65 K CA 1.439 57.730 56.287 0.006 0.000 0.933 65 K CB -0.191 32.314 32.500 0.009 0.000 0.717 65 K HN 0.272 nan 8.250 nan 0.000 0.442 66 K N 0.195 120.592 120.400 -0.005 0.000 2.025 66 K HA -0.079 4.248 4.320 0.012 0.000 0.207 66 K C 1.952 178.558 176.600 0.011 0.000 1.049 66 K CA 1.224 57.518 56.287 0.011 0.000 0.933 66 K CB 0.082 32.583 32.500 0.001 0.000 0.714 66 K HN -0.015 nan 8.250 nan 0.000 0.438 67 V N 1.569 121.434 119.914 -0.081 0.000 2.261 67 V HA -0.256 3.872 4.120 0.012 0.000 0.246 67 V C 2.256 178.417 176.094 0.111 0.000 1.047 67 V CA 1.539 63.830 62.300 -0.015 0.000 1.015 67 V CB -0.307 31.460 31.823 -0.093 0.000 0.642 67 V HN 0.385 nan 8.190 nan 0.000 0.446 68 L N 0.112 121.399 121.223 0.108 0.000 2.291 68 L HA -0.045 4.302 4.340 0.012 0.000 0.214 68 L C 2.501 179.574 176.870 0.338 0.000 1.120 68 L CA 1.511 56.488 54.840 0.228 0.000 0.799 68 L CB -1.133 41.025 42.059 0.165 0.000 0.925 68 L HN 0.510 nan 8.230 nan 0.000 0.446 69 G N -0.243 108.689 108.800 0.221 0.000 2.421 69 G HA2 -0.281 3.686 3.960 0.012 0.000 0.216 69 G HA3 -0.281 3.686 3.960 0.012 0.000 0.216 69 G C 1.721 176.764 174.900 0.238 0.000 1.171 69 G CA 0.813 46.039 45.100 0.211 0.000 0.775 69 G HN 0.473 nan 8.290 nan 0.000 0.543 70 A N 0.080 123.039 122.820 0.231 0.000 1.969 70 A HA 0.123 4.451 4.320 0.012 0.000 0.218 70 A C 2.160 179.964 177.584 0.367 0.000 1.169 70 A CA 1.466 53.659 52.037 0.260 0.000 0.635 70 A CB -0.489 18.673 19.000 0.270 0.000 0.810 70 A HN 0.403 nan 8.150 nan 0.000 0.445 71 F N 1.295 121.370 119.950 0.207 0.000 2.134 71 F HA -0.145 4.389 4.527 0.011 0.000 0.299 71 F C 2.519 178.370 175.800 0.086 0.000 1.097 71 F CA 1.835 59.926 58.000 0.153 0.000 1.264 71 F CB -0.278 38.761 39.000 0.064 0.000 1.001 71 F HN 0.198 nan 8.300 nan 0.000 0.479 72 S N 0.386 116.307 115.700 0.368 0.000 2.370 72 S HA -0.225 4.252 4.470 0.012 0.000 0.226 72 S C 1.519 176.149 174.600 0.051 0.000 1.033 72 S CA 1.564 59.916 58.200 0.253 0.000 1.011 72 S CB -0.553 62.969 63.200 0.535 0.000 0.852 72 S HN 0.458 nan 8.310 nan 0.000 0.457 73 D N 1.229 121.684 120.400 0.091 0.000 2.149 73 D HA -0.057 4.591 4.640 0.012 0.000 0.198 73 D C 2.110 178.394 176.300 -0.027 0.000 0.990 73 D CA 1.272 55.294 54.000 0.036 0.000 0.839 73 D CB -0.874 39.945 40.800 0.031 0.000 0.948 73 D HN 0.481 nan 8.370 nan 0.000 0.460 74 G N 0.412 109.163 108.800 -0.082 0.000 2.443 74 G HA2 -0.176 3.792 3.960 0.012 0.000 0.219 74 G HA3 -0.176 3.792 3.960 0.012 0.000 0.219 74 G C 1.470 176.250 174.900 -0.201 0.000 1.131 74 G CA 0.097 45.121 45.100 -0.126 0.000 0.775 74 G HN 0.154 nan 8.290 nan 0.000 0.547 75 L N 1.203 122.223 121.223 -0.338 0.000 2.131 75 L HA 0.085 4.433 4.340 0.012 0.000 0.210 75 L C 3.054 179.757 176.870 -0.278 0.000 1.092 75 L CA 1.450 56.059 54.840 -0.385 0.000 0.759 75 L CB -1.148 40.599 42.059 -0.520 0.000 0.903 75 L HN 0.316 nan 8.230 nan 0.000 0.435 76 A N -2.022 120.630 122.820 -0.281 0.000 2.206 76 A HA -0.095 4.232 4.320 0.012 0.000 0.211 76 A C 0.663 177.855 177.584 -0.652 0.000 1.158 76 A CA 0.584 52.375 52.037 -0.410 0.000 0.761 76 A CB -0.742 17.997 19.000 -0.434 0.000 0.801 76 A HN 0.591 nan 8.150 nan 0.000 0.473 77 H N -1.449 117.528 119.070 -0.156 0.000 2.674 77 H HA 0.284 4.848 4.556 0.012 0.000 0.235 77 H C 0.639 175.882 175.328 -0.142 0.000 1.330 77 H CA -0.601 55.358 56.048 -0.148 0.000 1.052 77 H CB 0.504 30.154 29.762 -0.186 0.000 1.954 77 H HN 0.162 nan 8.280 nan 0.000 0.566 78 L N 0.619 121.786 121.223 -0.094 0.000 2.187 78 L HA -0.150 4.197 4.340 0.012 0.000 0.213 78 L C 1.571 178.406 176.870 -0.058 0.000 1.100 78 L CA 1.539 56.320 54.840 -0.099 0.000 0.765 78 L CB -0.257 41.718 42.059 -0.139 0.000 0.904 78 L HN 0.507 nan 8.230 nan 0.000 0.437 79 D N -1.045 119.333 120.400 -0.037 0.000 2.224 79 D HA -0.077 4.570 4.640 0.012 0.000 0.205 79 D C 0.650 176.939 176.300 -0.019 0.000 0.965 79 D CA 0.656 54.643 54.000 -0.021 0.000 0.852 79 D CB 0.163 40.955 40.800 -0.013 0.000 0.947 79 D HN 0.177 nan 8.370 nan 0.000 0.494 80 N N 0.291 118.981 118.700 -0.017 0.000 2.752 80 N HA 0.142 4.889 4.740 0.012 0.000 0.260 80 N C 0.821 176.298 175.510 -0.055 0.000 1.562 80 N CA -0.104 52.921 53.050 -0.042 0.000 0.788 80 N CB 0.306 38.759 38.487 -0.055 0.000 1.192 80 N HN -0.062 nan 8.380 nan 0.000 0.503 81 L N 0.742 121.953 121.223 -0.021 0.000 2.056 81 L HA -0.067 4.280 4.340 0.012 0.000 0.207 81 L C 2.050 178.964 176.870 0.074 0.000 1.078 81 L CA 1.025 55.900 54.840 0.057 0.000 0.749 81 L CB -0.079 42.032 42.059 0.087 0.000 0.901 81 L HN 0.368 nan 8.230 nan 0.000 0.433 82 K N 0.137 120.524 120.400 -0.022 0.000 2.009 82 K HA -0.164 4.163 4.320 0.012 0.000 0.210 82 K C 2.119 178.687 176.600 -0.054 0.000 1.049 82 K CA 1.548 57.790 56.287 -0.076 0.000 0.929 82 K CB -0.587 31.754 32.500 -0.264 0.000 0.714 82 K HN 0.393 nan 8.250 nan 0.000 0.440 83 G N 0.352 109.097 108.800 -0.093 0.000 2.418 83 G HA2 -0.252 3.716 3.960 0.012 0.000 0.217 83 G HA3 -0.252 3.716 3.960 0.012 0.000 0.217 83 G C 1.476 176.278 174.900 -0.165 0.000 1.158 83 G CA 1.430 46.465 45.100 -0.107 0.000 0.771 83 G HN 0.248 nan 8.290 nan 0.000 0.545 84 T N 0.859 115.253 114.554 -0.268 0.000 2.746 84 T HA -0.062 4.295 4.350 0.012 0.000 0.267 84 T C 1.735 176.113 174.700 -0.538 0.000 1.039 84 T CA 0.968 62.768 62.100 -0.500 0.000 1.142 84 T CB -0.262 68.166 68.868 -0.732 0.000 0.866 84 T HN 0.249 nan 8.240 nan 0.000 0.444 85 F N 0.779 120.675 119.950 -0.090 0.000 2.727 85 F HA 0.504 5.038 4.527 0.011 0.000 0.302 85 F C 2.148 177.937 175.800 -0.019 0.000 1.097 85 F CA -0.651 57.309 58.000 -0.067 0.000 1.330 85 F CB -0.646 38.291 39.000 -0.104 0.000 1.084 85 F HN 0.079 nan 8.300 nan 0.000 0.578 86 A N 0.164 123.048 122.820 0.106 0.000 1.892 86 A HA -0.236 4.091 4.320 0.012 0.000 0.218 86 A C 2.321 179.967 177.584 0.103 0.000 1.188 86 A CA 2.661 54.763 52.037 0.109 0.000 0.631 86 A CB -1.218 17.818 19.000 0.060 0.000 0.822 86 A HN 0.327 nan 8.150 nan 0.000 0.447 87 T N 0.426 115.021 114.554 0.068 0.000 2.674 87 T HA -0.077 4.281 4.350 0.012 0.000 0.265 87 T C 1.826 176.593 174.700 0.113 0.000 1.039 87 T CA 1.448 63.587 62.100 0.065 0.000 1.150 87 T CB -0.405 68.483 68.868 0.033 0.000 0.864 87 T HN 0.365 nan 8.240 nan 0.000 0.427 88 L N 0.951 122.274 121.223 0.166 0.000 2.131 88 L HA -0.105 4.242 4.340 0.012 0.000 0.210 88 L C 2.892 179.962 176.870 0.333 0.000 1.092 88 L CA 0.942 55.945 54.840 0.272 0.000 0.759 88 L CB -0.644 41.606 42.059 0.319 0.000 0.903 88 L HN 0.308 nan 8.230 nan 0.000 0.435 89 S N -0.011 115.829 115.700 0.233 0.000 2.348 89 S HA -0.221 4.256 4.470 0.012 0.000 0.221 89 S C 1.839 176.542 174.600 0.172 0.000 1.033 89 S CA 1.530 59.881 58.200 0.252 0.000 1.010 89 S CB -0.086 63.264 63.200 0.250 0.000 0.891 89 S HN 0.436 nan 8.310 nan 0.000 0.442 90 E N 0.135 120.399 120.200 0.106 0.000 2.110 90 E HA -0.150 4.207 4.350 0.012 0.000 0.193 90 E C 2.060 178.652 176.600 -0.013 0.000 0.988 90 E CA 1.201 57.616 56.400 0.026 0.000 0.804 90 E CB -0.251 29.472 29.700 0.039 0.000 0.745 90 E HN 0.425 nan 8.360 nan 0.000 0.458 91 L N 0.301 121.546 121.223 0.036 0.000 2.056 91 L HA -0.140 4.207 4.340 0.012 0.000 0.207 91 L C 1.875 178.681 176.870 -0.107 0.000 1.078 91 L CA 1.953 56.771 54.840 -0.036 0.000 0.749 91 L CB -0.360 41.688 42.059 -0.018 0.000 0.901 91 L HN 0.055 nan 8.230 nan 0.000 0.433 92 H N -2.236 116.838 119.070 0.006 0.000 2.423 92 H HA -0.140 4.425 4.556 0.015 0.000 0.297 92 H C 2.330 177.606 175.328 -0.086 0.000 1.075 92 H CA 1.738 57.832 56.048 0.077 0.000 1.342 92 H CB -0.291 29.694 29.762 0.372 0.000 1.395 92 H HN 0.545 nan 8.280 nan 0.000 0.530 93 C N 0.264 119.360 119.300 -0.340 0.000 2.631 93 C HA -0.077 4.390 4.460 0.012 0.000 0.283 93 C C 2.229 177.020 174.990 -0.331 0.000 1.295 93 C CA 0.948 59.519 59.018 -0.745 0.000 1.697 93 C CB -0.426 26.566 27.740 -1.247 0.000 2.128 93 C HN 0.535 nan 8.230 nan 0.000 0.503 94 D N 0.530 120.795 120.400 -0.226 0.000 2.117 94 D HA -0.055 4.592 4.640 0.012 0.000 0.198 94 D C 2.207 178.367 176.300 -0.234 0.000 0.982 94 D CA 1.204 55.135 54.000 -0.114 0.000 0.828 94 D CB -0.296 40.503 40.800 -0.003 0.000 0.967 94 D HN 0.455 nan 8.370 nan 0.000 0.464 95 K N -0.168 120.050 120.400 -0.304 0.000 2.313 95 K HA 0.234 4.561 4.320 0.012 0.000 0.197 95 K C 2.154 178.417 176.600 -0.562 0.000 1.061 95 K CA 0.122 56.202 56.287 -0.345 0.000 0.980 95 K CB 0.226 32.628 32.500 -0.162 0.000 0.888 95 K HN 0.193 nan 8.250 nan 0.000 0.502 96 L N 0.076 121.002 121.223 -0.495 0.000 2.354 96 L HA 0.104 4.452 4.340 0.012 0.000 0.212 96 L C -0.235 176.476 176.870 -0.265 0.000 1.091 96 L CA 0.095 54.726 54.840 -0.348 0.000 0.828 96 L CB -0.424 41.474 42.059 -0.269 0.000 0.973 96 L HN 0.292 nan 8.230 nan 0.000 0.461 97 H N -0.927 118.161 119.070 0.030 0.000 2.770 97 H HA -0.100 4.463 4.556 0.011 0.000 0.309 97 H C -0.315 175.114 175.328 0.169 0.000 1.206 97 H CA 0.127 56.232 56.048 0.094 0.000 1.147 97 H CB -2.250 27.573 29.762 0.103 0.000 1.422 97 H HN 0.065 nan 8.280 nan 0.000 0.420 98 V N 1.578 121.562 119.914 0.117 0.000 2.385 98 V HA 0.035 4.162 4.120 0.012 0.000 0.269 98 V C 1.042 177.110 176.094 -0.044 0.000 1.043 98 V CA -0.519 61.664 62.300 -0.195 0.000 0.906 98 V CB 1.612 33.220 31.823 -0.357 0.000 0.995 98 V HN 0.293 nan 8.190 nan 0.000 0.467 99 D N 7.742 128.141 120.400 -0.003 0.000 2.487 99 D HA 0.052 4.699 4.640 0.012 0.000 0.243 99 D C -1.504 174.497 176.300 -0.499 0.000 1.154 99 D CA -1.544 52.390 54.000 -0.111 0.000 0.876 99 D CB 1.736 42.548 40.800 0.019 0.000 1.161 99 D HN 0.240 nan 8.370 nan 0.000 0.478 100 P HA -0.132 nan 4.420 nan 0.000 0.223 100 P C 0.903 177.832 177.300 -0.619 0.000 1.144 100 P CA 0.769 63.301 63.100 -0.946 0.000 0.783 100 P CB 0.244 31.553 31.700 -0.652 0.000 0.771 101 E N 0.202 120.191 120.200 -0.352 0.000 2.267 101 E HA -0.194 4.163 4.350 0.012 0.000 0.197 101 E C 1.664 178.150 176.600 -0.191 0.000 0.998 101 E CA 1.219 57.507 56.400 -0.187 0.000 0.830 101 E CB -1.006 28.643 29.700 -0.085 0.000 0.751 101 E HN 0.173 nan 8.360 nan 0.000 0.491 102 N N -0.404 118.106 118.700 -0.316 0.000 2.309 102 N HA -0.126 4.622 4.740 0.012 0.000 0.182 102 N C 1.116 176.559 175.510 -0.111 0.000 1.018 102 N CA 0.951 53.874 53.050 -0.212 0.000 0.876 102 N CB -0.206 38.130 38.487 -0.251 0.000 0.972 102 N HN 0.258 nan 8.380 nan 0.000 0.434 103 F N 1.521 121.419 119.950 -0.086 0.000 2.259 103 F HA 0.072 4.606 4.527 0.011 0.000 0.298 103 F C 2.399 178.158 175.800 -0.069 0.000 1.088 103 F CA 0.402 58.344 58.000 -0.096 0.000 1.358 103 F CB -0.584 38.330 39.000 -0.144 0.000 1.040 103 F HN -0.066 nan 8.300 nan 0.000 0.505 104 R N 0.135 120.684 120.500 0.081 0.000 2.073 104 R HA -0.051 4.296 4.340 0.012 0.000 0.229 104 R C 2.247 178.541 176.300 -0.009 0.000 1.120 104 R CA 1.015 57.136 56.100 0.035 0.000 0.967 104 R CB -0.647 29.650 30.300 -0.004 0.000 0.862 104 R HN 0.302 nan 8.270 nan 0.000 0.436 105 L N 0.534 121.710 121.223 -0.078 0.000 2.046 105 L HA -0.187 4.160 4.340 0.012 0.000 0.208 105 L C 2.435 179.282 176.870 -0.038 0.000 1.077 105 L CA 0.756 55.486 54.840 -0.183 0.000 0.747 105 L CB -0.425 41.428 42.059 -0.344 0.000 0.896 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 L N 0.331 121.568 121.223 0.023 0.000 2.083 106 L HA -0.086 4.261 4.340 0.012 0.000 0.209 106 L C 2.334 179.224 176.870 0.033 0.000 1.083 106 L CA 1.991 56.862 54.840 0.053 0.000 0.752 106 L CB -0.948 41.160 42.059 0.083 0.000 0.899 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 G N -0.734 108.095 108.800 0.049 0.000 2.440 107 G HA2 -0.260 3.708 3.960 0.012 0.000 0.218 107 G HA3 -0.260 3.708 3.960 0.012 0.000 0.218 107 G C 1.666 176.609 174.900 0.072 0.000 1.154 107 G CA 0.832 45.971 45.100 0.064 0.000 0.767 107 G HN 0.396 nan 8.290 nan 0.000 0.552 108 K N 0.001 120.443 120.400 0.070 0.000 2.026 108 K HA -0.034 4.293 4.320 0.012 0.000 0.208 108 K C 2.615 179.271 176.600 0.095 0.000 1.048 108 K CA 1.215 57.558 56.287 0.093 0.000 0.929 108 K CB -0.471 32.088 32.500 0.098 0.000 0.713 108 K HN 0.233 nan 8.250 nan 0.000 0.439 109 V N 1.903 121.876 119.914 0.099 0.000 2.295 109 V HA -0.236 3.891 4.120 0.012 0.000 0.246 109 V C 2.291 178.389 176.094 0.007 0.000 1.049 109 V CA 1.403 63.745 62.300 0.071 0.000 1.024 109 V CB -0.443 31.432 31.823 0.086 0.000 0.648 109 V HN 0.241 nan 8.190 nan 0.000 0.447 110 L N 0.008 121.223 121.223 -0.014 0.000 2.079 110 L HA -0.131 4.216 4.340 0.012 0.000 0.210 110 L C 2.343 179.170 176.870 -0.070 0.000 1.081 110 L CA 1.808 56.608 54.840 -0.066 0.000 0.752 110 L CB -0.521 41.461 42.059 -0.128 0.000 0.896 110 L HN 0.125 nan 8.230 nan 0.000 0.433 111 V N -1.335 118.580 119.914 0.001 0.000 2.343 111 V HA -0.347 3.781 4.120 0.012 0.000 0.247 111 V C 2.605 178.638 176.094 -0.102 0.000 1.051 111 V CA 1.865 64.176 62.300 0.018 0.000 1.036 111 V CB -0.673 31.270 31.823 0.201 0.000 0.654 111 V HN 0.645 nan 8.190 nan 0.000 0.451 112 C N -0.822 118.459 119.300 -0.032 0.000 2.425 112 C HA -0.090 4.378 4.460 0.012 0.000 0.277 112 C C 2.725 177.665 174.990 -0.083 0.000 1.280 112 C CA 0.780 59.774 59.018 -0.040 0.000 1.744 112 C CB -0.766 26.967 27.740 -0.012 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 0.936 120.794 119.914 -0.094 0.000 2.358 113 V HA -0.183 3.945 4.120 0.012 0.000 0.246 113 V C 2.300 178.305 176.094 -0.148 0.000 1.047 113 V CA 1.692 63.948 62.300 -0.074 0.000 1.035 113 V CB -0.559 31.215 31.823 -0.082 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.095 121.136 121.223 -0.303 0.000 2.056 114 L HA -0.122 4.225 4.340 0.012 0.000 0.207 114 L C 2.757 179.299 176.870 -0.547 0.000 1.078 114 L CA 1.538 56.128 54.840 -0.417 0.000 0.749 114 L CB -0.862 40.770 42.059 -0.712 0.000 0.901 114 L HN 0.352 nan 8.230 nan 0.000 0.433 115 A N -0.924 121.432 122.820 -0.773 0.000 1.902 115 A HA -0.277 4.050 4.320 0.012 0.000 0.217 115 A C 2.264 179.822 177.584 -0.042 0.000 1.181 115 A CA 1.698 53.542 52.037 -0.322 0.000 0.623 115 A CB -0.987 17.993 19.000 -0.033 0.000 0.818 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 H N -2.011 116.968 119.070 -0.152 0.000 2.321 116 H HA -0.224 4.340 4.556 0.012 0.000 0.300 116 H C 2.170 177.404 175.328 -0.157 0.000 1.087 116 H CA 2.091 58.071 56.048 -0.115 0.000 1.319 116 H CB -0.104 29.595 29.762 -0.104 0.000 1.379 116 H HN 0.732 nan 8.280 nan 0.000 0.501 117 H N -0.644 118.172 119.070 -0.423 0.000 2.326 117 H HA -0.098 4.466 4.556 0.013 0.000 0.301 117 H C 1.546 176.450 175.328 -0.706 0.000 1.081 117 H CA 2.094 57.739 56.048 -0.671 0.000 1.334 117 H CB -0.114 29.174 29.762 -0.791 0.000 1.385 117 H HN 0.231 nan 8.280 nan 0.000 0.504 118 F N -0.054 119.842 119.950 -0.090 0.000 2.754 118 F HA 0.210 4.744 4.527 0.012 0.000 0.297 118 F C 2.050 177.839 175.800 -0.018 0.000 1.122 118 F CA 0.647 58.624 58.000 -0.039 0.000 1.400 118 F CB -0.262 38.780 39.000 0.070 0.000 1.117 118 F HN 0.460 nan 8.300 nan 0.000 0.587 119 G N 0.978 109.834 108.800 0.093 0.000 2.611 119 G HA2 -0.487 3.481 3.960 0.012 0.000 0.301 119 G HA3 -0.487 3.481 3.960 0.012 0.000 0.301 119 G C 1.373 176.374 174.900 0.168 0.000 1.233 119 G CA 0.694 45.851 45.100 0.094 0.000 0.993 119 G HN 0.311 nan 8.290 nan 0.000 0.553 120 K N 0.793 121.264 120.400 0.117 0.000 2.160 120 K HA -0.176 4.151 4.320 0.012 0.000 0.206 120 K C 2.389 179.069 176.600 0.133 0.000 1.047 120 K CA 2.275 58.627 56.287 0.109 0.000 0.930 120 K CB -0.257 32.285 32.500 0.070 0.000 0.720 120 K HN 0.624 nan 8.250 nan 0.000 0.450 121 E N -0.443 119.858 120.200 0.170 0.000 2.204 121 E HA -0.168 4.189 4.350 0.012 0.000 0.195 121 E C -0.038 176.678 176.600 0.193 0.000 0.990 121 E CA 0.379 56.876 56.400 0.161 0.000 0.821 121 E CB -0.002 29.806 29.700 0.180 0.000 0.750 121 E HN 0.205 nan 8.360 nan 0.000 0.477 122 F N 2.746 122.755 119.950 0.098 0.000 2.661 122 F HA 0.076 4.611 4.527 0.012 0.000 0.356 122 F C 0.195 176.040 175.800 0.074 0.000 1.244 122 F CA -0.217 57.833 58.000 0.084 0.000 1.290 122 F CB -0.462 38.613 39.000 0.125 0.000 1.677 122 F HN -0.166 nan 8.300 nan 0.000 0.649 123 T N 1.814 116.325 114.554 -0.072 0.000 2.766 123 T HA 0.211 4.568 4.350 0.012 0.000 0.295 123 T C -1.563 173.035 174.700 -0.169 0.000 1.024 123 T CA -1.439 60.617 62.100 -0.072 0.000 1.018 123 T CB 1.097 69.941 68.868 -0.041 0.000 1.002 123 T HN 0.160 nan 8.240 nan 0.000 0.532 124 P HA -0.032 nan 4.420 nan 0.000 0.215 124 P C -1.466 175.768 177.300 -0.109 0.000 1.157 124 P CA 1.341 64.391 63.100 -0.083 0.000 0.874 124 P CB -1.053 30.629 31.700 -0.030 0.000 0.790 125 P HA -0.083 nan 4.420 nan 0.000 0.218 125 P C 1.471 178.705 177.300 -0.110 0.000 1.149 125 P CA 1.004 64.056 63.100 -0.079 0.000 0.817 125 P CB -0.350 31.316 31.700 -0.056 0.000 0.785 126 V N -0.051 119.763 119.914 -0.167 0.000 2.379 126 V HA -0.239 3.888 4.120 0.012 0.000 0.245 126 V C 2.688 178.614 176.094 -0.279 0.000 1.044 126 V CA 1.767 63.959 62.300 -0.180 0.000 1.036 126 V CB -1.205 30.498 31.823 -0.200 0.000 0.664 126 V HN 0.186 nan 8.190 nan 0.000 0.453 127 Q N 0.339 119.794 119.800 -0.575 0.000 2.084 127 Q HA -0.219 4.128 4.340 0.012 0.000 0.202 127 Q C 2.249 178.219 176.000 -0.050 0.000 0.978 127 Q CA 2.047 57.565 55.803 -0.475 0.000 0.844 127 Q CB -0.290 28.248 28.738 -0.334 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.426 128 A N 0.794 123.576 122.820 -0.064 0.000 1.940 128 A HA -0.141 4.187 4.320 0.012 0.000 0.219 128 A C 2.262 179.841 177.584 -0.007 0.000 1.176 128 A CA 1.772 53.801 52.037 -0.013 0.000 0.631 128 A CB -0.897 18.086 19.000 -0.029 0.000 0.814 128 A HN 0.583 nan 8.150 nan 0.000 0.446 129 A N -1.796 121.004 122.820 -0.034 0.000 1.898 129 A HA -0.023 4.304 4.320 0.012 0.000 0.216 129 A C 2.061 179.590 177.584 -0.091 0.000 1.181 129 A CA 1.385 53.370 52.037 -0.086 0.000 0.620 129 A CB -0.716 18.207 19.000 -0.129 0.000 0.819 129 A HN 0.559 nan 8.150 nan 0.000 0.442 130 Y N 0.333 120.653 120.300 0.033 0.000 2.352 130 Y HA -0.168 4.389 4.550 0.012 0.000 0.292 130 Y C 2.774 178.752 175.900 0.129 0.000 1.136 130 Y CA 1.601 59.782 58.100 0.136 0.000 1.227 130 Y CB 0.038 38.680 38.460 0.303 0.000 0.991 130 Y HN 0.333 nan 8.280 nan 0.000 0.545 131 Q N 0.380 120.311 119.800 0.219 0.000 2.119 131 Q HA -0.172 4.176 4.340 0.012 0.000 0.201 131 Q C 1.948 178.002 176.000 0.089 0.000 0.972 131 Q CA 1.259 57.155 55.803 0.155 0.000 0.847 131 Q CB -0.220 28.586 28.738 0.114 0.000 0.903 131 Q HN 0.522 nan 8.270 nan 0.000 0.433 132 K N 0.084 120.506 120.400 0.036 0.000 2.097 132 K HA -0.066 4.261 4.320 0.012 0.000 0.205 132 K C 2.215 178.805 176.600 -0.016 0.000 1.050 132 K CA 1.077 57.361 56.287 -0.005 0.000 0.938 132 K CB -0.017 32.453 32.500 -0.049 0.000 0.718 132 K HN -0.014 nan 8.250 nan 0.000 0.442 133 V N 1.525 121.421 119.914 -0.030 0.000 2.307 133 V HA -0.215 3.912 4.120 0.012 0.000 0.245 133 V C 2.427 178.542 176.094 0.035 0.000 1.045 133 V CA 1.874 64.139 62.300 -0.058 0.000 1.024 133 V CB -0.475 31.256 31.823 -0.154 0.000 0.651 133 V HN 0.240 nan 8.190 nan 0.000 0.449 134 V N -0.680 119.335 119.914 0.168 0.000 2.427 134 V HA -0.092 4.035 4.120 0.012 0.000 0.248 134 V C 2.447 178.599 176.094 0.097 0.000 1.051 134 V CA 1.836 64.264 62.300 0.214 0.000 1.048 134 V CB -1.258 30.711 31.823 0.244 0.000 0.666 134 V HN 0.372 nan 8.190 nan 0.000 0.456 135 A N 1.358 124.219 122.820 0.068 0.000 1.930 135 A HA 0.084 4.411 4.320 0.012 0.000 0.217 135 A C 2.384 179.973 177.584 0.010 0.000 1.175 135 A CA 1.889 53.950 52.037 0.040 0.000 0.627 135 A CB -1.457 17.565 19.000 0.037 0.000 0.815 135 A HN 0.703 nan 8.150 nan 0.000 0.443 136 G N -0.683 108.111 108.800 -0.011 0.000 2.402 136 G HA2 -0.070 3.897 3.960 0.012 0.000 0.216 136 G HA3 -0.070 3.897 3.960 0.012 0.000 0.216 136 G C 1.491 176.347 174.900 -0.073 0.000 1.162 136 G CA 1.172 46.251 45.100 -0.035 0.000 0.777 136 G HN 0.301 nan 8.290 nan 0.000 0.539 137 V N 1.464 121.305 119.914 -0.121 0.000 2.358 137 V HA -0.089 4.038 4.120 0.012 0.000 0.246 137 V C 3.302 179.207 176.094 -0.316 0.000 1.047 137 V CA 1.927 64.052 62.300 -0.292 0.000 1.035 137 V CB -0.684 30.935 31.823 -0.341 0.000 0.658 137 V HN 0.463 nan 8.190 nan 0.000 0.452 138 A N 0.276 123.011 122.820 -0.141 0.000 1.902 138 A HA -0.265 4.062 4.320 0.012 0.000 0.217 138 A C 2.031 179.599 177.584 -0.027 0.000 1.181 138 A CA 2.282 54.279 52.037 -0.067 0.000 0.623 138 A CB -0.830 18.211 19.000 0.068 0.000 0.818 138 A HN 0.684 nan 8.150 nan 0.000 0.443 139 N N -0.049 118.645 118.700 -0.011 0.000 2.188 139 N HA -0.035 4.713 4.740 0.012 0.000 0.184 139 N C 1.886 177.428 175.510 0.052 0.000 1.018 139 N CA 0.945 54.017 53.050 0.037 0.000 0.858 139 N CB -0.224 38.288 38.487 0.041 0.000 0.989 139 N HN 0.497 nan 8.380 nan 0.000 0.426 140 A N 0.799 123.607 122.820 -0.020 0.000 1.969 140 A HA -0.044 4.284 4.320 0.012 0.000 0.218 140 A C 2.035 179.627 177.584 0.014 0.000 1.169 140 A CA 0.966 53.013 52.037 0.017 0.000 0.635 140 A CB -0.471 18.563 19.000 0.057 0.000 0.810 140 A HN 0.193 nan 8.150 nan 0.000 0.445 141 L N -1.294 119.808 121.223 -0.201 0.000 2.313 141 L HA -0.010 4.338 4.340 0.012 0.000 0.214 141 L C 2.663 179.605 176.870 0.121 0.000 1.119 141 L CA 0.759 55.425 54.840 -0.291 0.000 0.809 141 L CB -0.118 41.255 42.059 -1.142 0.000 0.933 141 L HN 0.409 nan 8.230 nan 0.000 0.449 142 A N -2.084 120.840 122.820 0.173 0.000 2.195 142 A HA -0.108 4.219 4.320 0.012 0.000 0.210 142 A C 2.048 179.806 177.584 0.289 0.000 1.165 142 A CA 0.124 52.256 52.037 0.159 0.000 0.806 142 A CB -0.642 18.357 19.000 -0.002 0.000 0.847 142 A HN 0.376 nan 8.150 nan 0.000 0.482 143 H N 0.641 119.821 119.070 0.184 0.000 2.390 143 H HA -0.081 4.482 4.556 0.012 0.000 0.298 143 H C 0.553 176.007 175.328 0.210 0.000 1.106 143 H CA 1.513 57.658 56.048 0.162 0.000 1.297 143 H CB 0.294 30.122 29.762 0.109 0.000 1.375 143 H HN 0.177 nan 8.280 nan 0.000 0.509 144 K N 0.576 121.153 120.400 0.295 0.000 2.437 144 K HA 0.027 4.355 4.320 0.012 0.000 0.198 144 K C -0.532 176.215 176.600 0.245 0.000 1.024 144 K CA -0.200 56.213 56.287 0.211 0.000 1.148 144 K CB -0.493 32.118 32.500 0.185 0.000 0.860 144 K HN 0.215 nan 8.250 nan 0.000 0.515 145 Y N 1.481 121.851 120.300 0.116 0.000 2.336 145 Y HA 0.100 4.658 4.550 0.014 0.000 0.331 145 Y C 1.117 177.065 175.900 0.080 0.000 1.211 145 Y CA -0.069 58.074 58.100 0.072 0.000 1.346 145 Y CB 0.537 39.017 38.460 0.034 0.000 1.271 145 Y HN 0.302 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.563 4.556 0.011 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496