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 1vwt_1_B 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 H N 2.472 121.515 119.070 -0.044 0.000 2.705 2 H HA 0.646 5.203 4.556 0.002 0.000 0.291 2 H C -1.518 173.781 175.328 -0.047 0.000 1.085 2 H CA -0.394 55.628 56.048 -0.043 0.000 1.357 2 H CB 0.884 30.626 29.762 -0.033 0.000 1.419 2 H HN 0.521 nan 8.280 nan 0.000 0.462 3 L N 5.202 126.126 121.223 -0.499 0.000 2.334 3 L HA 0.179 4.520 4.340 0.002 0.000 0.276 3 L C 0.937 177.511 176.870 -0.492 0.000 1.014 3 L CA -0.720 53.840 54.840 -0.467 0.000 0.815 3 L CB 2.102 44.008 42.059 -0.255 0.000 1.268 3 L HN 0.734 nan 8.230 nan 0.000 0.428 4 T N -0.670 113.653 114.554 -0.386 0.000 2.868 4 T HA 0.225 4.577 4.350 0.002 0.000 0.292 4 T C -1.866 172.758 174.700 -0.126 0.000 1.028 4 T CA -1.408 60.573 62.100 -0.199 0.000 1.059 4 T CB 1.091 69.892 68.868 -0.111 0.000 0.991 4 T HN 0.346 nan 8.240 nan 0.000 0.531 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 1.730 178.993 177.300 -0.061 0.000 1.153 5 P CA 1.275 64.340 63.100 -0.057 0.000 0.858 5 P CB -0.010 31.671 31.700 -0.032 0.000 0.789 6 E N 0.382 120.549 120.200 -0.055 0.000 2.150 6 E HA -0.208 4.144 4.350 0.002 0.000 0.193 6 E C 1.717 178.278 176.600 -0.065 0.000 0.985 6 E CA 1.243 57.613 56.400 -0.049 0.000 0.814 6 E CB -0.943 28.734 29.700 -0.038 0.000 0.752 6 E HN 0.375 nan 8.360 nan 0.000 0.466 7 E N 1.058 121.204 120.200 -0.091 0.000 2.107 7 E HA -0.071 4.280 4.350 0.002 0.000 0.191 7 E C 2.122 178.644 176.600 -0.130 0.000 0.982 7 E CA 0.668 57.001 56.400 -0.113 0.000 0.809 7 E CB 0.092 29.705 29.700 -0.145 0.000 0.756 7 E HN 0.241 nan 8.360 nan 0.000 0.459 8 K N 0.359 120.683 120.400 -0.128 0.000 2.057 8 K HA -0.065 4.256 4.320 0.002 0.000 0.206 8 K C 2.366 178.908 176.600 -0.096 0.000 1.050 8 K CA 1.063 57.271 56.287 -0.131 0.000 0.935 8 K CB -0.089 32.342 32.500 -0.115 0.000 0.715 8 K HN -0.059 nan 8.250 nan 0.000 0.439 9 S N 0.996 116.657 115.700 -0.066 0.000 2.368 9 S HA -0.156 4.316 4.470 0.002 0.000 0.225 9 S C 2.105 176.694 174.600 -0.018 0.000 1.030 9 S CA 1.289 59.467 58.200 -0.036 0.000 0.999 9 S CB -0.191 62.992 63.200 -0.028 0.000 0.844 9 S HN 0.431 nan 8.310 nan 0.000 0.459 10 A N 1.035 123.839 122.820 -0.027 0.000 1.902 10 A HA -0.033 4.288 4.320 0.002 0.000 0.217 10 A C 2.342 179.959 177.584 0.054 0.000 1.181 10 A CA 1.451 53.492 52.037 0.007 0.000 0.623 10 A CB -0.886 18.110 19.000 -0.008 0.000 0.818 10 A HN 0.336 nan 8.150 nan 0.000 0.443 11 V N -0.223 119.664 119.914 -0.046 0.000 2.261 11 V HA -0.245 3.876 4.120 0.002 0.000 0.246 11 V C 2.779 178.925 176.094 0.087 0.000 1.047 11 V CA 2.559 64.781 62.300 -0.129 0.000 1.015 11 V CB -1.346 30.211 31.823 -0.443 0.000 0.642 11 V HN 0.611 nan 8.190 nan 0.000 0.446 12 T N 0.494 115.062 114.554 0.022 0.000 2.652 12 T HA -0.236 4.116 4.350 0.002 0.000 0.267 12 T C 2.062 176.852 174.700 0.150 0.000 1.039 12 T CA 1.873 64.023 62.100 0.084 0.000 1.153 12 T CB -0.576 68.301 68.868 0.016 0.000 0.863 12 T HN 0.579 nan 8.240 nan 0.000 0.428 13 A N 1.401 124.277 122.820 0.093 0.000 1.865 13 A HA -0.049 4.273 4.320 0.002 0.000 0.217 13 A C 2.346 179.977 177.584 0.079 0.000 1.191 13 A CA 1.342 53.424 52.037 0.074 0.000 0.623 13 A CB -1.005 18.019 19.000 0.039 0.000 0.826 13 A HN 0.455 nan 8.150 nan 0.000 0.444 14 L N -1.452 119.827 121.223 0.094 0.000 2.046 14 L HA -0.183 4.158 4.340 0.002 0.000 0.208 14 L C 2.504 179.405 176.870 0.051 0.000 1.077 14 L CA 1.800 56.617 54.840 -0.038 0.000 0.747 14 L CB -0.499 41.565 42.059 0.009 0.000 0.896 14 L HN 0.795 nan 8.230 nan 0.000 0.432 15 W N 0.774 122.128 121.300 0.091 0.000 2.374 15 W HA -0.165 4.497 4.660 0.003 0.000 0.288 15 W C 1.894 178.473 176.519 0.099 0.000 1.218 15 W CA 1.288 58.715 57.345 0.138 0.000 1.245 15 W CB -0.235 29.333 29.460 0.180 0.000 1.126 15 W HN 0.284 nan 8.180 nan 0.000 0.545 16 G N 0.527 109.422 108.800 0.157 0.000 2.498 16 G HA2 -0.256 3.706 3.960 0.002 0.000 0.219 16 G HA3 -0.256 3.706 3.960 0.002 0.000 0.219 16 G C 1.365 176.270 174.900 0.010 0.000 1.119 16 G CA 0.534 45.677 45.100 0.071 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.552 17 K N -0.039 120.373 120.400 0.020 0.000 2.372 17 K HA 0.260 4.582 4.320 0.002 0.000 0.200 17 K C -0.163 176.491 176.600 0.089 0.000 1.022 17 K CA -0.249 56.098 56.287 0.100 0.000 1.125 17 K CB 1.301 33.945 32.500 0.239 0.000 0.855 17 K HN 0.114 nan 8.250 nan 0.000 0.524 18 V N 2.589 122.412 119.914 -0.152 0.000 2.509 18 V HA 0.065 4.187 4.120 0.002 0.000 0.284 18 V C 0.124 176.002 176.094 -0.360 0.000 1.047 18 V CA -0.888 61.187 62.300 -0.375 0.000 0.952 18 V CB 1.306 32.590 31.823 -0.899 0.000 0.988 18 V HN 0.236 nan 8.190 nan 0.000 0.469 19 N N 4.392 122.905 118.700 -0.312 0.000 2.521 19 N HA 0.124 4.865 4.740 0.002 0.000 0.236 19 N C 0.823 176.200 175.510 -0.221 0.000 1.067 19 N CA -0.028 52.903 53.050 -0.198 0.000 0.939 19 N CB 1.424 39.835 38.487 -0.126 0.000 1.201 19 N HN 0.387 nan 8.380 nan 0.000 0.511 20 V N 2.988 122.786 119.914 -0.192 0.000 2.278 20 V HA -0.274 3.847 4.120 0.002 0.000 0.251 20 V C 1.565 177.628 176.094 -0.051 0.000 1.062 20 V CA 1.852 64.088 62.300 -0.107 0.000 1.038 20 V CB -0.353 31.485 31.823 0.024 0.000 0.646 20 V HN 0.553 nan 8.190 nan 0.000 0.447 21 D N -0.710 119.668 120.400 -0.038 0.000 2.117 21 D HA -0.153 4.488 4.640 0.002 0.000 0.197 21 D C 2.267 178.541 176.300 -0.043 0.000 0.987 21 D CA 1.252 55.237 54.000 -0.024 0.000 0.829 21 D CB -0.232 40.557 40.800 -0.017 0.000 0.961 21 D HN 0.504 nan 8.370 nan 0.000 0.460 22 E N 0.473 120.635 120.200 -0.064 0.000 2.031 22 E HA -0.122 4.229 4.350 0.002 0.000 0.193 22 E C 2.136 178.687 176.600 -0.082 0.000 0.994 22 E CA 0.745 57.105 56.400 -0.066 0.000 0.800 22 E CB 0.087 29.747 29.700 -0.067 0.000 0.752 22 E HN 0.045 nan 8.360 nan 0.000 0.447 23 V N 0.599 120.430 119.914 -0.137 0.000 2.515 23 V HA -0.175 3.947 4.120 0.002 0.000 0.250 23 V C 2.419 178.461 176.094 -0.087 0.000 1.058 23 V CA 1.722 63.931 62.300 -0.152 0.000 1.064 23 V CB -0.800 30.867 31.823 -0.259 0.000 0.675 23 V HN 0.408 nan 8.190 nan 0.000 0.461 24 G N 0.248 109.013 108.800 -0.059 0.000 2.421 24 G HA2 -0.163 3.799 3.960 0.002 0.000 0.216 24 G HA3 -0.163 3.799 3.960 0.002 0.000 0.216 24 G C 1.632 176.511 174.900 -0.035 0.000 1.171 24 G CA 0.922 46.003 45.100 -0.032 0.000 0.775 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.438 109.218 108.800 -0.032 0.000 2.408 25 G HA2 -0.119 3.843 3.960 0.002 0.000 0.217 25 G HA3 -0.119 3.843 3.960 0.002 0.000 0.217 25 G C 1.598 176.480 174.900 -0.030 0.000 1.150 25 G CA 1.293 46.377 45.100 -0.026 0.000 0.776 25 G HN 0.506 nan 8.290 nan 0.000 0.542 26 E N 0.912 121.090 120.200 -0.037 0.000 2.077 26 E HA 0.036 4.388 4.350 0.002 0.000 0.193 26 E C 2.663 179.239 176.600 -0.040 0.000 0.989 26 E CA 1.493 57.872 56.400 -0.035 0.000 0.800 26 E CB -0.464 29.217 29.700 -0.032 0.000 0.746 26 E HN 0.277 nan 8.360 nan 0.000 0.452 27 A N 0.272 123.065 122.820 -0.045 0.000 1.873 27 A HA -0.095 4.227 4.320 0.002 0.000 0.215 27 A C 2.171 179.739 177.584 -0.027 0.000 1.186 27 A CA 1.379 53.391 52.037 -0.042 0.000 0.616 27 A CB -0.793 18.172 19.000 -0.058 0.000 0.823 27 A HN 0.372 nan 8.150 nan 0.000 0.442 28 L N 0.134 121.340 121.223 -0.028 0.000 2.093 28 L HA -0.004 4.337 4.340 0.002 0.000 0.208 28 L C 2.438 179.287 176.870 -0.036 0.000 1.085 28 L CA 2.053 56.879 54.840 -0.024 0.000 0.755 28 L CB -1.054 40.986 42.059 -0.032 0.000 0.904 28 L HN 0.337 nan 8.230 nan 0.000 0.435 29 G N -1.089 107.689 108.800 -0.036 0.000 2.421 29 G HA2 -0.269 3.692 3.960 0.002 0.000 0.216 29 G HA3 -0.269 3.692 3.960 0.002 0.000 0.216 29 G C 1.810 176.684 174.900 -0.045 0.000 1.171 29 G CA 0.668 45.746 45.100 -0.037 0.000 0.775 29 G HN 0.330 nan 8.290 nan 0.000 0.543 30 R N -0.618 119.853 120.500 -0.048 0.000 2.120 30 R HA 0.020 4.361 4.340 0.002 0.000 0.234 30 R C 2.484 178.747 176.300 -0.062 0.000 1.123 30 R CA 0.949 57.009 56.100 -0.067 0.000 0.975 30 R CB -0.374 29.886 30.300 -0.067 0.000 0.866 30 R HN 0.389 nan 8.270 nan 0.000 0.446 31 L N 0.907 122.124 121.223 -0.009 0.000 2.017 31 L HA -0.147 4.194 4.340 0.002 0.000 0.208 31 L C 1.802 178.669 176.870 -0.004 0.000 1.073 31 L CA 1.728 56.600 54.840 0.054 0.000 0.745 31 L CB -0.256 41.848 42.059 0.075 0.000 0.894 31 L HN 0.135 nan 8.230 nan 0.000 0.432 32 L N -1.619 119.591 121.223 -0.022 0.000 2.275 32 L HA -0.128 4.213 4.340 0.002 0.000 0.215 32 L C 2.223 179.049 176.870 -0.074 0.000 1.119 32 L CA 0.456 55.280 54.840 -0.027 0.000 0.790 32 L CB -0.429 41.624 42.059 -0.009 0.000 0.919 32 L HN 0.178 nan 8.230 nan 0.000 0.443 33 V N -1.234 118.620 119.914 -0.100 0.000 2.426 33 V HA -0.118 4.003 4.120 0.002 0.000 0.242 33 V C 2.249 178.217 176.094 -0.210 0.000 1.036 33 V CA 0.905 63.132 62.300 -0.121 0.000 1.044 33 V CB 0.433 32.194 31.823 -0.103 0.000 0.688 33 V HN 0.129 nan 8.190 nan 0.000 0.462 34 V N -1.320 118.401 119.914 -0.321 0.000 2.548 34 V HA -0.095 4.027 4.120 0.002 0.000 0.249 34 V C 0.676 176.232 176.094 -0.897 0.000 1.055 34 V CA 1.276 63.221 62.300 -0.592 0.000 1.065 34 V CB -0.555 30.825 31.823 -0.739 0.000 0.681 34 V HN 0.603 nan 8.190 nan 0.000 0.462 35 Y N -0.623 119.429 120.300 -0.413 0.000 2.748 35 Y HA 0.406 4.958 4.550 0.003 0.000 0.359 35 Y C -1.882 173.509 175.900 -0.849 0.000 1.030 35 Y CA -2.998 54.511 58.100 -0.984 0.000 1.169 35 Y CB 0.476 38.283 38.460 -1.089 0.000 1.127 35 Y HN 0.153 nan 8.280 nan 0.000 0.644 36 P HA -0.203 nan 4.420 nan 0.000 0.218 36 P C 1.178 178.484 177.300 0.010 0.000 1.146 36 P CA 1.735 64.777 63.100 -0.096 0.000 0.813 36 P CB -0.073 31.649 31.700 0.037 0.000 0.778 37 W N -0.077 121.276 121.300 0.087 0.000 2.525 37 W HA -0.071 4.591 4.660 0.003 0.000 0.259 37 W C 1.504 178.047 176.519 0.040 0.000 1.253 37 W CA 1.325 58.693 57.345 0.037 0.000 1.262 37 W CB -2.470 27.006 29.460 0.025 0.000 1.122 37 W HN -0.054 nan 8.180 nan 0.000 0.607 38 T N -1.799 112.703 114.554 -0.087 0.000 3.072 38 T HA -0.116 4.235 4.350 0.002 0.000 0.266 38 T C 1.502 176.348 174.700 0.244 0.000 1.127 38 T CA 1.246 63.417 62.100 0.119 0.000 1.107 38 T CB -0.432 68.489 68.868 0.088 0.000 0.910 38 T HN 0.448 nan 8.240 nan 0.000 0.513 39 Q N 0.957 120.842 119.800 0.142 0.000 2.364 39 Q HA -0.048 4.293 4.340 0.002 0.000 0.207 39 Q C 2.551 178.563 176.000 0.019 0.000 0.970 39 Q CA 0.800 56.714 55.803 0.185 0.000 0.888 39 Q CB -0.244 28.554 28.738 0.100 0.000 0.951 39 Q HN 0.746 nan 8.270 nan 0.000 0.469 40 R N 0.114 120.515 120.500 -0.165 0.000 2.185 40 R HA -0.179 4.162 4.340 0.002 0.000 0.247 40 R C 0.985 176.941 176.300 -0.573 0.000 1.159 40 R CA 1.674 57.538 56.100 -0.393 0.000 0.988 40 R CB -0.474 29.497 30.300 -0.549 0.000 0.871 40 R HN 0.209 nan 8.270 nan 0.000 0.458 41 F N -0.327 119.339 119.950 -0.473 0.000 2.743 41 F HA 0.224 4.751 4.527 0.001 0.000 0.297 41 F C 0.590 175.778 175.800 -1.019 0.000 1.131 41 F CA 0.003 57.529 58.000 -0.789 0.000 1.426 41 F CB 0.250 38.582 39.000 -1.113 0.000 1.116 41 F HN -0.108 nan 8.300 nan 0.000 0.583 42 F N -0.295 119.525 119.950 -0.217 0.000 2.772 42 F HA 0.264 4.792 4.527 0.002 0.000 0.302 42 F C 1.415 177.057 175.800 -0.263 0.000 1.136 42 F CA -0.845 56.810 58.000 -0.575 0.000 1.322 42 F CB -0.872 37.582 39.000 -0.911 0.000 0.967 42 F HN -0.034 nan 8.300 nan 0.000 0.513 43 E N 0.506 120.689 120.200 -0.029 0.000 2.130 43 E HA -0.215 4.136 4.350 0.002 0.000 0.196 43 E C 2.135 178.804 176.600 0.115 0.000 0.998 43 E CA 1.750 58.173 56.400 0.038 0.000 0.806 43 E CB -0.055 29.645 29.700 -0.001 0.000 0.738 43 E HN 0.404 nan 8.360 nan 0.000 0.459 44 S N -0.173 115.622 115.700 0.157 0.000 2.607 44 S HA -0.020 4.451 4.470 0.002 0.000 0.224 44 S C 1.264 176.110 174.600 0.410 0.000 0.969 44 S CA 0.052 58.395 58.200 0.238 0.000 0.927 44 S CB -0.141 63.191 63.200 0.219 0.000 0.772 44 S HN 0.078 nan 8.310 nan 0.000 0.533 45 F N 2.581 122.596 119.950 0.109 0.000 2.780 45 F HA 0.397 4.926 4.527 0.003 0.000 0.299 45 F C 1.932 177.767 175.800 0.057 0.000 1.146 45 F CA -0.368 57.685 58.000 0.089 0.000 1.428 45 F CB -0.597 38.468 39.000 0.109 0.000 1.115 45 F HN 0.511 nan 8.300 nan 0.000 0.583 46 G N -0.042 108.897 108.800 0.232 0.000 2.513 46 G HA2 -0.240 3.721 3.960 0.002 0.000 0.227 46 G HA3 -0.240 3.721 3.960 0.002 0.000 0.227 46 G C -0.802 174.166 174.900 0.113 0.000 1.176 46 G CA -0.359 44.820 45.100 0.132 0.000 0.967 46 G HN 0.140 nan 8.290 nan 0.000 0.587 47 D N 1.229 121.678 120.400 0.080 0.000 2.358 47 D HA 0.479 5.120 4.640 0.002 0.000 0.258 47 D C 1.082 177.422 176.300 0.067 0.000 1.223 47 D CA 0.215 54.252 54.000 0.062 0.000 0.886 47 D CB 0.222 41.046 40.800 0.041 0.000 1.120 47 D HN 0.491 nan 8.370 nan 0.000 0.482 48 L N 2.973 124.233 121.223 0.062 0.000 3.431 48 L HA 0.077 4.419 4.340 0.002 0.000 0.316 48 L C 1.763 178.655 176.870 0.036 0.000 1.305 48 L CA -0.190 54.684 54.840 0.055 0.000 0.995 48 L CB 0.263 42.366 42.059 0.073 0.000 1.411 48 L HN 0.342 nan 8.230 nan 0.000 0.610 49 S N -1.132 114.586 115.700 0.030 0.000 2.423 49 S HA -0.038 4.433 4.470 0.002 0.000 0.231 49 S C 1.008 175.615 174.600 0.012 0.000 1.014 49 S CA 0.995 59.207 58.200 0.021 0.000 0.965 49 S CB -0.394 62.818 63.200 0.019 0.000 0.785 49 S HN 0.522 nan 8.310 nan 0.000 0.495 50 T N -3.665 110.893 114.554 0.008 0.000 2.841 50 T HA 0.582 4.933 4.350 0.002 0.000 0.296 50 T C -2.835 171.861 174.700 -0.007 0.000 1.166 50 T CA -1.687 60.412 62.100 -0.001 0.000 1.007 50 T CB 1.406 70.273 68.868 -0.002 0.000 1.253 50 T HN -0.219 nan 8.240 nan 0.000 0.511 51 P HA -0.043 nan 4.420 nan 0.000 0.215 51 P C 1.017 178.304 177.300 -0.021 0.000 1.153 51 P CA 1.046 64.130 63.100 -0.027 0.000 0.853 51 P CB 0.017 31.695 31.700 -0.037 0.000 0.788 52 D N -0.775 119.615 120.400 -0.016 0.000 2.117 52 D HA -0.106 4.535 4.640 0.002 0.000 0.197 52 D C 2.010 178.307 176.300 -0.006 0.000 0.987 52 D CA 1.530 55.522 54.000 -0.013 0.000 0.829 52 D CB -0.624 40.169 40.800 -0.011 0.000 0.961 52 D HN 0.042 nan 8.370 nan 0.000 0.460 53 A N 0.725 123.544 122.820 -0.001 0.000 1.902 53 A HA -0.145 4.177 4.320 0.002 0.000 0.217 53 A C 2.564 180.156 177.584 0.013 0.000 1.181 53 A CA 1.310 53.352 52.037 0.008 0.000 0.623 53 A CB -0.722 18.286 19.000 0.014 0.000 0.818 53 A HN 0.144 nan 8.150 nan 0.000 0.443 54 V N -0.100 119.819 119.914 0.009 0.000 2.270 54 V HA -0.269 3.852 4.120 0.002 0.000 0.245 54 V C 2.652 178.748 176.094 0.003 0.000 1.043 54 V CA 1.982 64.290 62.300 0.013 0.000 1.014 54 V CB -0.698 31.125 31.823 0.000 0.000 0.645 54 V HN 0.491 nan 8.190 nan 0.000 0.447 55 M N 0.693 120.287 119.600 -0.010 0.000 2.213 55 M HA -0.060 4.421 4.480 0.002 0.000 0.263 55 M C 2.101 178.394 176.300 -0.011 0.000 1.062 55 M CA 1.922 57.213 55.300 -0.015 0.000 1.105 55 M CB -1.702 30.885 32.600 -0.022 0.000 1.385 55 M HN 0.449 nan 8.290 nan 0.000 0.417 56 G N -0.205 108.590 108.800 -0.007 0.000 2.985 56 G HA2 -0.078 3.884 3.960 0.002 0.000 0.209 56 G HA3 -0.078 3.884 3.960 0.002 0.000 0.209 56 G C 0.643 175.539 174.900 -0.006 0.000 1.165 56 G CA -0.256 44.839 45.100 -0.008 0.000 0.776 56 G HN 0.391 nan 8.290 nan 0.000 0.541 57 N N 1.496 120.197 118.700 0.002 0.000 2.452 57 N HA 0.082 4.824 4.740 0.002 0.000 0.266 57 N C -1.149 174.347 175.510 -0.023 0.000 1.209 57 N CA -1.417 51.635 53.050 0.003 0.000 0.929 57 N CB 2.119 40.630 38.487 0.039 0.000 1.063 57 N HN -0.017 nan 8.380 nan 0.000 0.472 58 P HA -0.118 nan 4.420 nan 0.000 0.220 58 P C 0.741 177.968 177.300 -0.123 0.000 1.148 58 P CA 1.119 64.180 63.100 -0.066 0.000 0.803 58 P CB 0.490 32.155 31.700 -0.059 0.000 0.782 59 K N -0.190 120.085 120.400 -0.208 0.000 2.062 59 K HA 0.001 4.322 4.320 0.002 0.000 0.205 59 K C 2.192 178.556 176.600 -0.394 0.000 1.051 59 K CA 0.770 56.755 56.287 -0.503 0.000 0.941 59 K CB -1.036 30.930 32.500 -0.889 0.000 0.719 59 K HN 0.086 nan 8.250 nan 0.000 0.440 60 V N 2.058 121.927 119.914 -0.073 0.000 2.295 60 V HA -0.245 3.876 4.120 0.002 0.000 0.246 60 V C 2.229 178.346 176.094 0.039 0.000 1.049 60 V CA 1.751 64.111 62.300 0.101 0.000 1.024 60 V CB -0.401 31.466 31.823 0.073 0.000 0.648 60 V HN 0.312 nan 8.190 nan 0.000 0.447 61 K N 0.271 120.665 120.400 -0.009 0.000 2.057 61 K HA -0.123 4.198 4.320 0.002 0.000 0.207 61 K C 2.295 178.894 176.600 -0.002 0.000 1.049 61 K CA 1.498 57.779 56.287 -0.011 0.000 0.931 61 K CB -0.461 32.026 32.500 -0.023 0.000 0.714 61 K HN 0.475 nan 8.250 nan 0.000 0.440 62 A N 0.770 123.579 122.820 -0.020 0.000 1.902 62 A HA -0.223 4.098 4.320 0.002 0.000 0.217 62 A C 1.967 179.596 177.584 0.077 0.000 1.181 62 A CA 1.801 53.838 52.037 -0.000 0.000 0.623 62 A CB -0.695 18.275 19.000 -0.051 0.000 0.818 62 A HN 0.337 nan 8.150 nan 0.000 0.443 63 H N -0.356 118.723 119.070 0.015 0.000 2.389 63 H HA 0.027 4.584 4.556 0.002 0.000 0.299 63 H C 2.195 177.576 175.328 0.087 0.000 1.081 63 H CA 1.481 57.599 56.048 0.117 0.000 1.345 63 H CB -0.591 29.330 29.762 0.265 0.000 1.393 63 H HN 0.343 nan 8.280 nan 0.000 0.520 64 G N 0.508 109.313 108.800 0.008 0.000 2.442 64 G HA2 -0.259 3.703 3.960 0.002 0.000 0.219 64 G HA3 -0.259 3.703 3.960 0.002 0.000 0.219 64 G C 1.605 176.482 174.900 -0.037 0.000 1.141 64 G CA 0.789 45.861 45.100 -0.047 0.000 0.763 64 G HN 0.392 nan 8.290 nan 0.000 0.554 65 K N 0.211 120.606 120.400 -0.009 0.000 2.057 65 K HA -0.035 4.286 4.320 0.002 0.000 0.207 65 K C 2.428 179.042 176.600 0.025 0.000 1.049 65 K CA 1.126 57.421 56.287 0.013 0.000 0.931 65 K CB -0.159 32.352 32.500 0.018 0.000 0.714 65 K HN 0.216 nan 8.250 nan 0.000 0.440 66 K N 1.112 121.514 120.400 0.003 0.000 2.009 66 K HA -0.143 4.178 4.320 0.002 0.000 0.210 66 K C 2.091 178.695 176.600 0.006 0.000 1.049 66 K CA 1.335 57.633 56.287 0.017 0.000 0.929 66 K CB -0.031 32.489 32.500 0.034 0.000 0.714 66 K HN -0.073 nan 8.250 nan 0.000 0.440 67 V N 1.750 121.604 119.914 -0.100 0.000 2.261 67 V HA -0.262 3.859 4.120 0.002 0.000 0.246 67 V C 2.356 178.503 176.094 0.088 0.000 1.047 67 V CA 1.404 63.681 62.300 -0.038 0.000 1.015 67 V CB -0.344 31.401 31.823 -0.131 0.000 0.642 67 V HN 0.412 nan 8.190 nan 0.000 0.446 68 L N 0.453 121.724 121.223 0.082 0.000 2.275 68 L HA -0.072 4.269 4.340 0.002 0.000 0.215 68 L C 2.448 179.500 176.870 0.303 0.000 1.119 68 L CA 1.968 56.921 54.840 0.188 0.000 0.790 68 L CB -1.456 40.685 42.059 0.138 0.000 0.919 68 L HN 0.496 nan 8.230 nan 0.000 0.443 69 G N -0.829 108.095 108.800 0.207 0.000 2.408 69 G HA2 -0.186 3.776 3.960 0.002 0.000 0.217 69 G HA3 -0.186 3.776 3.960 0.002 0.000 0.217 69 G C 1.717 176.748 174.900 0.217 0.000 1.150 69 G CA 0.721 45.945 45.100 0.207 0.000 0.776 69 G HN 0.476 nan 8.290 nan 0.000 0.542 70 A N 0.331 123.280 122.820 0.215 0.000 1.930 70 A HA 0.140 4.461 4.320 0.002 0.000 0.217 70 A C 2.128 179.903 177.584 0.319 0.000 1.175 70 A CA 1.370 53.544 52.037 0.229 0.000 0.627 70 A CB -0.497 18.657 19.000 0.256 0.000 0.815 70 A HN 0.387 nan 8.150 nan 0.000 0.443 71 F N 0.671 120.730 119.950 0.180 0.000 2.134 71 F HA -0.130 4.398 4.527 0.001 0.000 0.299 71 F C 2.657 178.474 175.800 0.028 0.000 1.097 71 F CA 1.751 59.827 58.000 0.127 0.000 1.264 71 F CB -0.378 38.645 39.000 0.038 0.000 1.001 71 F HN 0.224 nan 8.300 nan 0.000 0.479 72 S N 0.088 115.982 115.700 0.324 0.000 2.359 72 S HA -0.220 4.251 4.470 0.002 0.000 0.224 72 S C 1.737 176.351 174.600 0.022 0.000 1.035 72 S CA 1.889 60.214 58.200 0.208 0.000 1.018 72 S CB -0.596 62.929 63.200 0.541 0.000 0.876 72 S HN 0.490 nan 8.310 nan 0.000 0.448 73 D N 0.446 120.889 120.400 0.072 0.000 2.264 73 D HA 0.008 4.650 4.640 0.002 0.000 0.208 73 D C 1.931 178.214 176.300 -0.028 0.000 0.966 73 D CA 1.039 55.054 54.000 0.025 0.000 0.864 73 D CB -0.827 39.996 40.800 0.039 0.000 0.933 73 D HN 0.540 nan 8.370 nan 0.000 0.499 74 G N 0.453 109.202 108.800 -0.084 0.000 2.448 74 G HA2 -0.127 3.834 3.960 0.002 0.000 0.218 74 G HA3 -0.127 3.834 3.960 0.002 0.000 0.218 74 G C 1.619 176.406 174.900 -0.189 0.000 1.135 74 G CA -0.064 44.970 45.100 -0.110 0.000 0.784 74 G HN 0.265 nan 8.290 nan 0.000 0.543 75 L N 0.605 121.620 121.223 -0.346 0.000 2.450 75 L HA 0.028 4.369 4.340 0.002 0.000 0.224 75 L C 2.982 179.673 176.870 -0.298 0.000 1.149 75 L CA 0.582 55.181 54.840 -0.400 0.000 0.816 75 L CB -0.087 41.642 42.059 -0.550 0.000 0.932 75 L HN 0.307 nan 8.230 nan 0.000 0.449 76 A N -1.400 121.234 122.820 -0.310 0.000 2.178 76 A HA -0.031 4.291 4.320 0.002 0.000 0.211 76 A C 0.735 177.926 177.584 -0.655 0.000 1.157 76 A CA 0.427 52.192 52.037 -0.453 0.000 0.780 76 A CB -0.413 18.273 19.000 -0.524 0.000 0.828 76 A HN 0.495 nan 8.150 nan 0.000 0.476 77 H N -0.805 118.175 119.070 -0.150 0.000 2.534 77 H HA 0.307 4.864 4.556 0.002 0.000 0.250 77 H C 0.690 175.943 175.328 -0.126 0.000 1.256 77 H CA -0.621 55.347 56.048 -0.133 0.000 1.000 77 H CB 0.480 30.149 29.762 -0.155 0.000 1.801 77 H HN 0.132 nan 8.280 nan 0.000 0.569 78 L N 0.632 121.802 121.223 -0.088 0.000 2.187 78 L HA -0.160 4.182 4.340 0.002 0.000 0.213 78 L C 1.370 178.206 176.870 -0.056 0.000 1.100 78 L CA 1.617 56.398 54.840 -0.098 0.000 0.765 78 L CB -0.288 41.684 42.059 -0.145 0.000 0.904 78 L HN 0.547 nan 8.230 nan 0.000 0.437 79 D N -1.120 119.259 120.400 -0.036 0.000 2.349 79 D HA -0.041 4.600 4.640 0.002 0.000 0.224 79 D C 0.468 176.763 176.300 -0.009 0.000 1.029 79 D CA 0.337 54.325 54.000 -0.019 0.000 0.879 79 D CB 0.169 40.959 40.800 -0.016 0.000 0.906 79 D HN 0.250 nan 8.370 nan 0.000 0.528 80 N N 0.396 119.096 118.700 -0.000 0.000 2.639 80 N HA 0.075 4.816 4.740 0.002 0.000 0.265 80 N C 0.784 176.285 175.510 -0.015 0.000 1.689 80 N CA -0.061 52.981 53.050 -0.013 0.000 0.813 80 N CB 0.009 38.484 38.487 -0.020 0.000 1.353 80 N HN -0.120 nan 8.380 nan 0.000 0.510 81 L N 0.218 121.447 121.223 0.011 0.000 2.027 81 L HA -0.057 4.284 4.340 0.002 0.000 0.206 81 L C 2.143 179.090 176.870 0.128 0.000 1.074 81 L CA 1.006 55.903 54.840 0.095 0.000 0.745 81 L CB -0.155 41.954 42.059 0.082 0.000 0.898 81 L HN 0.332 nan 8.230 nan 0.000 0.433 82 K N 0.042 120.459 120.400 0.028 0.000 2.032 82 K HA -0.155 4.166 4.320 0.002 0.000 0.209 82 K C 2.098 178.721 176.600 0.038 0.000 1.048 82 K CA 1.554 57.847 56.287 0.011 0.000 0.927 82 K CB -0.543 31.869 32.500 -0.146 0.000 0.712 82 K HN 0.414 nan 8.250 nan 0.000 0.441 83 G N 0.484 109.273 108.800 -0.017 0.000 2.422 83 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 83 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 83 G C 1.502 176.338 174.900 -0.107 0.000 1.146 83 G CA 1.185 46.259 45.100 -0.043 0.000 0.769 83 G HN 0.229 nan 8.290 nan 0.000 0.547 84 T N 0.623 115.064 114.554 -0.187 0.000 2.788 84 T HA -0.036 4.315 4.350 0.002 0.000 0.268 84 T C 1.455 175.859 174.700 -0.493 0.000 1.044 84 T CA 0.822 62.673 62.100 -0.416 0.000 1.139 84 T CB -0.237 68.286 68.868 -0.575 0.000 0.867 84 T HN 0.258 nan 8.240 nan 0.000 0.454 85 F N 0.364 120.273 119.950 -0.067 0.000 2.639 85 F HA 0.540 5.069 4.527 0.003 0.000 0.302 85 F C 1.902 177.702 175.800 0.000 0.000 1.097 85 F CA -0.731 57.240 58.000 -0.047 0.000 1.294 85 F CB -0.418 38.532 39.000 -0.083 0.000 1.027 85 F HN 0.056 nan 8.300 nan 0.000 0.550 86 A N 0.171 123.067 122.820 0.127 0.000 1.873 86 A HA -0.226 4.095 4.320 0.002 0.000 0.218 86 A C 2.301 179.951 177.584 0.110 0.000 1.193 86 A CA 2.717 54.830 52.037 0.127 0.000 0.629 86 A CB -1.157 17.891 19.000 0.080 0.000 0.826 86 A HN 0.319 nan 8.150 nan 0.000 0.447 87 T N 0.138 114.735 114.554 0.072 0.000 2.821 87 T HA -0.017 4.335 4.350 0.002 0.000 0.267 87 T C 1.789 176.558 174.700 0.115 0.000 1.046 87 T CA 1.252 63.392 62.100 0.067 0.000 1.139 87 T CB -0.308 68.579 68.868 0.032 0.000 0.871 87 T HN 0.326 nan 8.240 nan 0.000 0.454 88 L N 0.897 122.220 121.223 0.166 0.000 2.201 88 L HA -0.074 4.267 4.340 0.002 0.000 0.212 88 L C 2.846 179.924 176.870 0.346 0.000 1.105 88 L CA 0.817 55.821 54.840 0.274 0.000 0.775 88 L CB -0.413 41.836 42.059 0.317 0.000 0.913 88 L HN 0.301 nan 8.230 nan 0.000 0.440 89 S N -0.199 115.643 115.700 0.236 0.000 2.355 89 S HA -0.206 4.266 4.470 0.002 0.000 0.222 89 S C 1.796 176.505 174.600 0.181 0.000 1.031 89 S CA 1.374 59.724 58.200 0.251 0.000 0.993 89 S CB -0.041 63.307 63.200 0.247 0.000 0.859 89 S HN 0.425 nan 8.310 nan 0.000 0.453 90 E N 0.271 120.539 120.200 0.115 0.000 2.058 90 E HA -0.172 4.180 4.350 0.002 0.000 0.194 90 E C 2.093 178.693 176.600 0.000 0.000 0.997 90 E CA 1.424 57.847 56.400 0.038 0.000 0.801 90 E CB -0.306 29.416 29.700 0.037 0.000 0.746 90 E HN 0.428 nan 8.360 nan 0.000 0.450 91 L N 0.535 121.784 121.223 0.044 0.000 2.017 91 L HA -0.200 4.141 4.340 0.002 0.000 0.208 91 L C 1.968 178.776 176.870 -0.103 0.000 1.073 91 L CA 2.014 56.836 54.840 -0.030 0.000 0.745 91 L CB -0.386 41.662 42.059 -0.018 0.000 0.894 91 L HN 0.107 nan 8.230 nan 0.000 0.432 92 H N -2.187 116.877 119.070 -0.010 0.000 2.421 92 H HA -0.153 4.404 4.556 0.002 0.000 0.298 92 H C 2.325 177.564 175.328 -0.149 0.000 1.087 92 H CA 1.679 57.749 56.048 0.038 0.000 1.330 92 H CB -0.411 29.555 29.762 0.341 0.000 1.388 92 H HN 0.567 nan 8.280 nan 0.000 0.526 93 C N 0.235 119.326 119.300 -0.350 0.000 2.576 93 C HA -0.064 4.397 4.460 0.002 0.000 0.281 93 C C 2.221 177.005 174.990 -0.345 0.000 1.292 93 C CA 0.785 59.368 59.018 -0.726 0.000 1.697 93 C CB -0.397 26.642 27.740 -1.168 0.000 2.109 93 C HN 0.529 nan 8.230 nan 0.000 0.497 94 D N 0.464 120.723 120.400 -0.236 0.000 2.149 94 D HA -0.051 4.590 4.640 0.002 0.000 0.201 94 D C 2.114 178.267 176.300 -0.244 0.000 0.972 94 D CA 1.125 55.046 54.000 -0.132 0.000 0.835 94 D CB -0.247 40.542 40.800 -0.018 0.000 0.966 94 D HN 0.487 nan 8.370 nan 0.000 0.476 95 K N -0.105 120.084 120.400 -0.351 0.000 2.306 95 K HA 0.239 4.561 4.320 0.002 0.000 0.200 95 K C 2.203 178.419 176.600 -0.640 0.000 1.083 95 K CA 0.068 56.116 56.287 -0.398 0.000 0.959 95 K CB 0.109 32.496 32.500 -0.187 0.000 0.994 95 K HN 0.152 nan 8.250 nan 0.000 0.492 96 L N 0.549 121.462 121.223 -0.515 0.000 2.375 96 L HA 0.077 4.418 4.340 0.002 0.000 0.215 96 L C -0.267 176.465 176.870 -0.229 0.000 1.108 96 L CA 0.190 54.821 54.840 -0.348 0.000 0.830 96 L CB -0.533 41.346 42.059 -0.300 0.000 0.959 96 L HN 0.322 nan 8.230 nan 0.000 0.457 97 H N -0.874 118.218 119.070 0.038 0.000 2.756 97 H HA -0.101 4.456 4.556 0.002 0.000 0.315 97 H C -0.362 175.102 175.328 0.227 0.000 1.210 97 H CA 0.108 56.222 56.048 0.110 0.000 1.150 97 H CB -2.197 27.629 29.762 0.106 0.000 1.463 97 H HN 0.075 nan 8.280 nan 0.000 0.427 98 V N 1.540 121.572 119.914 0.196 0.000 2.364 98 V HA 0.040 4.162 4.120 0.002 0.000 0.272 98 V C 0.990 177.153 176.094 0.115 0.000 1.036 98 V CA -0.591 61.730 62.300 0.035 0.000 0.880 98 V CB 1.756 33.464 31.823 -0.192 0.000 0.991 98 V HN 0.312 nan 8.190 nan 0.000 0.460 99 D N 7.860 128.332 120.400 0.120 0.000 2.472 99 D HA 0.062 4.703 4.640 0.002 0.000 0.248 99 D C -1.498 174.559 176.300 -0.404 0.000 1.174 99 D CA -1.592 52.389 54.000 -0.031 0.000 0.883 99 D CB 1.764 42.595 40.800 0.052 0.000 1.149 99 D HN 0.244 nan 8.370 nan 0.000 0.488 100 P HA -0.109 nan 4.420 nan 0.000 0.226 100 P C 0.885 177.867 177.300 -0.531 0.000 1.146 100 P CA 0.568 63.154 63.100 -0.856 0.000 0.773 100 P CB 0.323 31.655 31.700 -0.614 0.000 0.772 101 E N -0.444 119.576 120.200 -0.299 0.000 2.204 101 E HA -0.138 4.214 4.350 0.002 0.000 0.195 101 E C 1.618 178.133 176.600 -0.141 0.000 0.990 101 E CA 0.694 57.006 56.400 -0.147 0.000 0.821 101 E CB -0.775 28.890 29.700 -0.057 0.000 0.750 101 E HN 0.339 nan 8.360 nan 0.000 0.477 102 N N 0.130 118.692 118.700 -0.231 0.000 2.244 102 N HA -0.117 4.625 4.740 0.002 0.000 0.183 102 N C 1.602 177.070 175.510 -0.070 0.000 1.016 102 N CA 0.703 53.669 53.050 -0.140 0.000 0.866 102 N CB -0.290 38.122 38.487 -0.124 0.000 0.980 102 N HN 0.169 nan 8.380 nan 0.000 0.430 103 F N 1.453 121.376 119.950 -0.045 0.000 2.186 103 F HA 0.003 4.531 4.527 0.002 0.000 0.299 103 F C 2.404 178.169 175.800 -0.059 0.000 1.090 103 F CA 0.555 58.513 58.000 -0.070 0.000 1.307 103 F CB -0.728 38.202 39.000 -0.117 0.000 1.019 103 F HN -0.087 nan 8.300 nan 0.000 0.489 104 R N 0.221 120.777 120.500 0.093 0.000 2.075 104 R HA -0.072 4.269 4.340 0.002 0.000 0.232 104 R C 2.283 178.577 176.300 -0.009 0.000 1.126 104 R CA 0.980 57.101 56.100 0.036 0.000 0.963 104 R CB -0.733 29.567 30.300 0.001 0.000 0.858 104 R HN 0.256 nan 8.270 nan 0.000 0.435 105 L N 0.012 121.190 121.223 -0.076 0.000 2.046 105 L HA -0.187 4.154 4.340 0.002 0.000 0.208 105 L C 2.225 179.062 176.870 -0.055 0.000 1.077 105 L CA 0.836 55.560 54.840 -0.193 0.000 0.747 105 L CB -0.501 41.325 42.059 -0.388 0.000 0.896 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 L N 0.286 121.516 121.223 0.012 0.000 2.083 106 L HA -0.078 4.263 4.340 0.002 0.000 0.209 106 L C 2.339 179.222 176.870 0.021 0.000 1.083 106 L CA 2.068 56.933 54.840 0.041 0.000 0.752 106 L CB -1.063 41.042 42.059 0.077 0.000 0.899 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 G N -0.708 108.114 108.800 0.037 0.000 2.440 107 G HA2 -0.318 3.643 3.960 0.002 0.000 0.218 107 G HA3 -0.318 3.643 3.960 0.002 0.000 0.218 107 G C 1.443 176.378 174.900 0.059 0.000 1.154 107 G CA 0.890 46.018 45.100 0.046 0.000 0.767 107 G HN 0.455 nan 8.290 nan 0.000 0.552 108 N N 0.121 118.856 118.700 0.058 0.000 2.216 108 N HA -0.055 4.686 4.740 0.002 0.000 0.183 108 N C 2.301 177.860 175.510 0.081 0.000 1.017 108 N CA 0.782 53.880 53.050 0.079 0.000 0.861 108 N CB -0.324 38.209 38.487 0.077 0.000 0.986 108 N HN 0.189 nan 8.380 nan 0.000 0.428 109 V N 1.240 121.202 119.914 0.080 0.000 2.427 109 V HA -0.134 3.987 4.120 0.002 0.000 0.248 109 V C 2.283 178.381 176.094 0.007 0.000 1.051 109 V CA 0.824 63.164 62.300 0.067 0.000 1.048 109 V CB -0.438 31.439 31.823 0.090 0.000 0.666 109 V HN 0.194 nan 8.190 nan 0.000 0.456 110 L N 0.056 121.271 121.223 -0.013 0.000 2.046 110 L HA -0.107 4.235 4.340 0.002 0.000 0.208 110 L C 2.360 179.195 176.870 -0.059 0.000 1.077 110 L CA 1.898 56.702 54.840 -0.060 0.000 0.747 110 L CB -0.595 41.392 42.059 -0.120 0.000 0.896 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -1.153 118.763 119.914 0.004 0.000 2.343 111 V HA -0.350 3.771 4.120 0.002 0.000 0.247 111 V C 2.658 178.697 176.094 -0.092 0.000 1.051 111 V CA 1.873 64.183 62.300 0.017 0.000 1.036 111 V CB -0.738 31.196 31.823 0.185 0.000 0.654 111 V HN 0.647 nan 8.190 nan 0.000 0.451 112 C N -0.811 118.474 119.300 -0.024 0.000 2.429 112 C HA -0.104 4.357 4.460 0.002 0.000 0.277 112 C C 2.745 177.687 174.990 -0.079 0.000 1.262 112 C CA 0.867 59.866 59.018 -0.031 0.000 1.733 112 C CB -0.782 26.956 27.740 -0.003 0.000 2.010 112 C HN 0.446 nan 8.230 nan 0.000 0.483 113 V N 0.908 120.770 119.914 -0.086 0.000 2.343 113 V HA -0.206 3.916 4.120 0.002 0.000 0.247 113 V C 2.297 178.317 176.094 -0.122 0.000 1.051 113 V CA 1.787 64.048 62.300 -0.066 0.000 1.036 113 V CB -0.561 31.220 31.823 -0.069 0.000 0.654 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 L N -0.039 121.018 121.223 -0.275 0.000 2.131 114 L HA -0.140 4.202 4.340 0.002 0.000 0.210 114 L C 2.673 179.232 176.870 -0.517 0.000 1.092 114 L CA 1.437 56.047 54.840 -0.383 0.000 0.759 114 L CB -0.746 40.898 42.059 -0.693 0.000 0.903 114 L HN 0.364 nan 8.230 nan 0.000 0.435 115 A N -1.095 121.324 122.820 -0.667 0.000 1.898 115 A HA -0.248 4.073 4.320 0.002 0.000 0.216 115 A C 2.264 179.833 177.584 -0.025 0.000 1.181 115 A CA 1.402 53.245 52.037 -0.324 0.000 0.620 115 A CB -0.864 18.102 19.000 -0.057 0.000 0.819 115 A HN 0.483 nan 8.150 nan 0.000 0.442 116 H N -1.895 117.102 119.070 -0.122 0.000 2.353 116 H HA -0.208 4.349 4.556 0.002 0.000 0.300 116 H C 2.115 177.365 175.328 -0.129 0.000 1.090 116 H CA 2.035 58.029 56.048 -0.091 0.000 1.327 116 H CB -0.074 29.635 29.762 -0.087 0.000 1.383 116 H HN 0.740 nan 8.280 nan 0.000 0.508 117 H N -0.830 118.059 119.070 -0.301 0.000 2.357 117 H HA -0.098 4.459 4.556 0.002 0.000 0.301 117 H C 1.265 176.202 175.328 -0.652 0.000 1.082 117 H CA 2.057 57.771 56.048 -0.556 0.000 1.342 117 H CB 0.004 29.352 29.762 -0.691 0.000 1.389 117 H HN 0.227 nan 8.280 nan 0.000 0.511 118 F N -0.251 119.691 119.950 -0.013 0.000 2.721 118 F HA 0.244 4.773 4.527 0.002 0.000 0.301 118 F C 1.918 177.731 175.800 0.022 0.000 1.096 118 F CA 0.471 58.484 58.000 0.021 0.000 1.308 118 F CB 0.094 39.156 39.000 0.104 0.000 1.086 118 F HN 0.423 nan 8.300 nan 0.000 0.587 119 G N 2.031 110.903 108.800 0.120 0.000 2.634 119 G HA2 -0.475 3.486 3.960 0.002 0.000 0.309 119 G HA3 -0.475 3.486 3.960 0.002 0.000 0.309 119 G C 1.423 176.431 174.900 0.179 0.000 1.265 119 G CA 0.854 46.018 45.100 0.107 0.000 0.998 119 G HN 0.476 nan 8.290 nan 0.000 0.551 120 K N 0.895 121.369 120.400 0.124 0.000 2.360 120 K HA -0.049 4.272 4.320 0.002 0.000 0.201 120 K C 2.049 178.728 176.600 0.131 0.000 1.046 120 K CA 2.169 58.524 56.287 0.114 0.000 0.940 120 K CB -0.090 32.453 32.500 0.072 0.000 0.748 120 K HN 0.617 nan 8.250 nan 0.000 0.465 121 E N 0.150 120.455 120.200 0.176 0.000 2.347 121 E HA -0.090 4.262 4.350 0.002 0.000 0.196 121 E C -0.346 176.364 176.600 0.184 0.000 1.008 121 E CA 0.053 56.549 56.400 0.160 0.000 0.852 121 E CB 0.079 29.890 29.700 0.186 0.000 0.783 121 E HN 0.341 nan 8.360 nan 0.000 0.505 122 F N 2.618 122.618 119.950 0.083 0.000 2.626 122 F HA 0.100 4.628 4.527 0.002 0.000 0.353 122 F C 0.197 176.031 175.800 0.056 0.000 1.230 122 F CA -0.390 57.645 58.000 0.060 0.000 1.298 122 F CB -0.513 38.547 39.000 0.100 0.000 1.670 122 F HN -0.185 nan 8.300 nan 0.000 0.633 123 T N 1.592 116.083 114.554 -0.106 0.000 2.802 123 T HA 0.160 4.511 4.350 0.002 0.000 0.305 123 T C -1.574 173.004 174.700 -0.203 0.000 1.053 123 T CA -1.338 60.702 62.100 -0.100 0.000 1.058 123 T CB 1.011 69.843 68.868 -0.060 0.000 0.988 123 T HN 0.168 nan 8.240 nan 0.000 0.539 124 P HA -0.028 nan 4.420 nan 0.000 0.216 124 P C -1.463 175.766 177.300 -0.119 0.000 1.153 124 P CA 1.271 64.312 63.100 -0.098 0.000 0.858 124 P CB -1.160 30.517 31.700 -0.038 0.000 0.789 125 P HA -0.074 nan 4.420 nan 0.000 0.217 125 P C 1.613 178.848 177.300 -0.110 0.000 1.151 125 P CA 0.933 63.985 63.100 -0.081 0.000 0.828 125 P CB -0.420 31.246 31.700 -0.057 0.000 0.788 126 V N 0.192 120.003 119.914 -0.172 0.000 2.358 126 V HA -0.255 3.866 4.120 0.002 0.000 0.246 126 V C 2.774 178.711 176.094 -0.261 0.000 1.047 126 V CA 1.913 64.104 62.300 -0.181 0.000 1.035 126 V CB -1.224 30.458 31.823 -0.235 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.230 119.698 119.800 -0.553 0.000 2.050 127 Q HA -0.230 4.112 4.340 0.002 0.000 0.202 127 Q C 2.255 178.237 176.000 -0.031 0.000 0.980 127 Q CA 2.140 57.690 55.803 -0.422 0.000 0.840 127 Q CB -0.321 28.227 28.738 -0.316 0.000 0.898 127 Q HN 0.598 nan 8.270 nan 0.000 0.424 128 A N 0.953 123.742 122.820 -0.050 0.000 1.908 128 A HA -0.183 4.139 4.320 0.002 0.000 0.218 128 A C 2.318 179.906 177.584 0.006 0.000 1.181 128 A CA 1.950 53.985 52.037 -0.004 0.000 0.627 128 A CB -1.084 17.903 19.000 -0.023 0.000 0.818 128 A HN 0.607 nan 8.150 nan 0.000 0.445 129 A N -1.758 121.053 122.820 -0.016 0.000 1.902 129 A HA -0.085 4.236 4.320 0.002 0.000 0.217 129 A C 2.099 179.643 177.584 -0.065 0.000 1.181 129 A CA 1.559 53.558 52.037 -0.064 0.000 0.623 129 A CB -0.772 18.167 19.000 -0.102 0.000 0.818 129 A HN 0.588 nan 8.150 nan 0.000 0.443 130 Y N 0.158 120.478 120.300 0.033 0.000 2.293 130 Y HA -0.172 4.379 4.550 0.002 0.000 0.291 130 Y C 2.818 178.789 175.900 0.119 0.000 1.137 130 Y CA 1.604 59.779 58.100 0.126 0.000 1.202 130 Y CB 0.014 38.641 38.460 0.278 0.000 0.990 130 Y HN 0.326 nan 8.280 nan 0.000 0.537 131 Q N 0.425 120.356 119.800 0.218 0.000 2.124 131 Q HA -0.197 4.145 4.340 0.002 0.000 0.202 131 Q C 2.016 178.068 176.000 0.087 0.000 0.977 131 Q CA 1.381 57.275 55.803 0.152 0.000 0.850 131 Q CB -0.260 28.545 28.738 0.111 0.000 0.901 131 Q HN 0.502 nan 8.270 nan 0.000 0.429 132 K N -0.013 120.410 120.400 0.038 0.000 2.057 132 K HA -0.087 4.234 4.320 0.002 0.000 0.207 132 K C 2.229 178.818 176.600 -0.019 0.000 1.049 132 K CA 1.132 57.416 56.287 -0.004 0.000 0.931 132 K CB -0.057 32.416 32.500 -0.044 0.000 0.714 132 K HN -0.025 nan 8.250 nan 0.000 0.440 133 V N 1.365 121.256 119.914 -0.038 0.000 2.295 133 V HA -0.236 3.885 4.120 0.002 0.000 0.246 133 V C 2.366 178.475 176.094 0.026 0.000 1.049 133 V CA 2.006 64.264 62.300 -0.070 0.000 1.024 133 V CB -0.509 31.215 31.823 -0.164 0.000 0.648 133 V HN 0.263 nan 8.190 nan 0.000 0.447 134 V N -0.879 119.125 119.914 0.150 0.000 2.515 134 V HA -0.091 4.030 4.120 0.002 0.000 0.250 134 V C 2.403 178.546 176.094 0.081 0.000 1.058 134 V CA 1.832 64.244 62.300 0.188 0.000 1.064 134 V CB -1.246 30.700 31.823 0.205 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.357 124.209 122.820 0.054 0.000 1.929 135 A HA 0.143 4.464 4.320 0.002 0.000 0.216 135 A C 2.382 179.963 177.584 -0.007 0.000 1.176 135 A CA 1.666 53.719 52.037 0.027 0.000 0.628 135 A CB -1.411 17.606 19.000 0.028 0.000 0.816 135 A HN 0.671 nan 8.150 nan 0.000 0.444 136 G N -0.479 108.306 108.800 -0.025 0.000 2.418 136 G HA2 -0.108 3.853 3.960 0.002 0.000 0.217 136 G HA3 -0.108 3.853 3.960 0.002 0.000 0.217 136 G C 1.499 176.342 174.900 -0.096 0.000 1.158 136 G CA 1.263 46.332 45.100 -0.053 0.000 0.771 136 G HN 0.299 nan 8.290 nan 0.000 0.545 137 V N 1.484 121.316 119.914 -0.136 0.000 2.358 137 V HA -0.098 4.024 4.120 0.002 0.000 0.246 137 V C 3.323 179.223 176.094 -0.323 0.000 1.047 137 V CA 1.957 64.074 62.300 -0.305 0.000 1.035 137 V CB -0.790 30.854 31.823 -0.298 0.000 0.658 137 V HN 0.467 nan 8.190 nan 0.000 0.452 138 A N 0.403 123.131 122.820 -0.152 0.000 1.933 138 A HA -0.232 4.089 4.320 0.002 0.000 0.218 138 A C 2.051 179.613 177.584 -0.037 0.000 1.175 138 A CA 2.077 54.071 52.037 -0.072 0.000 0.628 138 A CB -0.649 18.385 19.000 0.058 0.000 0.814 138 A HN 0.593 nan 8.150 nan 0.000 0.444 139 N N 0.452 119.131 118.700 -0.036 0.000 2.142 139 N HA -0.072 4.669 4.740 0.002 0.000 0.186 139 N C 1.858 177.371 175.510 0.006 0.000 1.023 139 N CA 1.569 54.618 53.050 -0.001 0.000 0.852 139 N CB -0.611 37.870 38.487 -0.009 0.000 0.998 139 N HN 0.460 nan 8.380 nan 0.000 0.424 140 A N 0.850 123.635 122.820 -0.059 0.000 1.933 140 A HA -0.011 4.310 4.320 0.002 0.000 0.218 140 A C 2.267 179.858 177.584 0.013 0.000 1.175 140 A CA 0.839 52.869 52.037 -0.013 0.000 0.628 140 A CB -0.621 18.380 19.000 0.002 0.000 0.814 140 A HN 0.226 nan 8.150 nan 0.000 0.444 141 L N -1.305 119.807 121.223 -0.184 0.000 2.395 141 L HA -0.041 4.300 4.340 0.002 0.000 0.218 141 L C 2.599 179.546 176.870 0.129 0.000 1.130 141 L CA 0.727 55.421 54.840 -0.242 0.000 0.826 141 L CB -0.139 41.335 42.059 -0.974 0.000 0.941 141 L HN 0.442 nan 8.230 nan 0.000 0.451 142 A N -2.183 120.728 122.820 0.152 0.000 2.220 142 A HA -0.089 4.233 4.320 0.002 0.000 0.211 142 A C 2.021 179.767 177.584 0.270 0.000 1.176 142 A CA -0.009 52.104 52.037 0.127 0.000 0.834 142 A CB -0.616 18.368 19.000 -0.028 0.000 0.868 142 A HN 0.396 nan 8.150 nan 0.000 0.488 143 H N 0.467 119.633 119.070 0.160 0.000 2.426 143 H HA -0.075 4.482 4.556 0.001 0.000 0.298 143 H C 0.690 176.133 175.328 0.193 0.000 1.107 143 H CA 1.414 57.549 56.048 0.145 0.000 1.298 143 H CB 0.297 30.118 29.762 0.099 0.000 1.377 143 H HN 0.183 nan 8.280 nan 0.000 0.519 144 K N 0.490 120.990 120.400 0.167 0.000 2.387 144 K HA 0.014 4.335 4.320 0.002 0.000 0.198 144 K C -0.459 176.271 176.600 0.217 0.000 1.022 144 K CA -0.195 56.139 56.287 0.079 0.000 1.128 144 K CB -0.233 32.322 32.500 0.091 0.000 0.853 144 K HN 0.211 nan 8.250 nan 0.000 0.523 145 Y N 1.880 122.249 120.300 0.116 0.000 2.497 145 Y HA -0.005 4.546 4.550 0.003 0.000 0.334 145 Y C 1.178 177.178 175.900 0.167 0.000 1.199 145 Y CA 0.231 58.414 58.100 0.139 0.000 1.425 145 Y CB 0.357 38.874 38.460 0.096 0.000 1.291 145 Y HN 0.298 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496