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_B 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 H N 1.069 120.114 119.070 -0.042 0.000 4.213 2 H HA 0.072 4.629 4.556 0.001 0.000 0.363 2 H C -1.673 173.632 175.328 -0.039 0.000 0.918 2 H CA 0.892 56.919 56.048 -0.035 0.000 1.096 2 H CB -0.952 28.794 29.762 -0.027 0.000 1.272 2 H HN 0.443 nan 8.280 nan 0.000 0.359 3 L N 3.095 124.249 121.223 -0.115 0.000 2.735 3 L HA 0.137 4.478 4.340 0.001 0.000 0.258 3 L C 0.611 177.365 176.870 -0.192 0.000 0.920 3 L CA -0.368 54.409 54.840 -0.106 0.000 0.958 3 L CB 2.217 44.184 42.059 -0.153 0.000 1.499 3 L HN 0.706 nan 8.230 nan 0.000 0.441 4 T N -1.326 113.185 114.554 -0.072 0.000 2.828 4 T HA 0.312 4.663 4.350 0.001 0.000 0.290 4 T C -1.997 172.652 174.700 -0.086 0.000 1.019 4 T CA -1.469 60.599 62.100 -0.054 0.000 1.031 4 T CB 1.241 70.114 68.868 0.008 0.000 1.001 4 T HN 0.325 nan 8.240 nan 0.000 0.531 5 P HA -0.185 nan 4.420 nan 0.000 0.217 5 P C 1.725 178.991 177.300 -0.057 0.000 1.151 5 P CA 1.209 64.269 63.100 -0.067 0.000 0.849 5 P CB 0.029 31.703 31.700 -0.045 0.000 0.787 6 E N 0.160 120.335 120.200 -0.042 0.000 2.150 6 E HA -0.187 4.163 4.350 0.001 0.000 0.193 6 E C 1.695 178.268 176.600 -0.046 0.000 0.985 6 E CA 1.255 57.634 56.400 -0.036 0.000 0.814 6 E CB -0.962 28.724 29.700 -0.024 0.000 0.752 6 E HN 0.393 nan 8.360 nan 0.000 0.466 7 E N 1.145 121.312 120.200 -0.056 0.000 2.072 7 E HA -0.064 4.287 4.350 0.001 0.000 0.190 7 E C 2.162 178.700 176.600 -0.105 0.000 0.982 7 E CA 0.659 57.015 56.400 -0.072 0.000 0.803 7 E CB 0.022 29.681 29.700 -0.069 0.000 0.755 7 E HN 0.182 nan 8.360 nan 0.000 0.453 8 K N 0.453 120.786 120.400 -0.111 0.000 2.057 8 K HA -0.079 4.241 4.320 0.001 0.000 0.207 8 K C 2.357 178.897 176.600 -0.100 0.000 1.049 8 K CA 1.035 57.245 56.287 -0.129 0.000 0.931 8 K CB -0.051 32.372 32.500 -0.128 0.000 0.714 8 K HN -0.045 nan 8.250 nan 0.000 0.440 9 S N 0.612 116.271 115.700 -0.069 0.000 2.383 9 S HA -0.101 4.369 4.470 0.001 0.000 0.227 9 S C 2.015 176.601 174.600 -0.023 0.000 1.026 9 S CA 1.091 59.267 58.200 -0.040 0.000 0.981 9 S CB -0.084 63.097 63.200 -0.031 0.000 0.818 9 S HN 0.417 nan 8.310 nan 0.000 0.472 10 A N 1.143 123.946 122.820 -0.029 0.000 1.902 10 A HA -0.060 4.260 4.320 0.001 0.000 0.217 10 A C 2.322 179.927 177.584 0.034 0.000 1.181 10 A CA 1.539 53.577 52.037 0.002 0.000 0.623 10 A CB -0.955 18.041 19.000 -0.008 0.000 0.818 10 A HN 0.333 nan 8.150 nan 0.000 0.443 11 V N -0.128 119.738 119.914 -0.080 0.000 2.237 11 V HA -0.258 3.862 4.120 0.001 0.000 0.245 11 V C 2.803 178.920 176.094 0.037 0.000 1.046 11 V CA 2.604 64.770 62.300 -0.223 0.000 1.007 11 V CB -1.342 30.200 31.823 -0.468 0.000 0.638 11 V HN 0.638 nan 8.190 nan 0.000 0.445 12 T N 0.464 115.022 114.554 0.008 0.000 2.684 12 T HA -0.207 4.143 4.350 0.001 0.000 0.267 12 T C 2.042 176.828 174.700 0.144 0.000 1.036 12 T CA 1.694 63.843 62.100 0.082 0.000 1.148 12 T CB -0.548 68.328 68.868 0.013 0.000 0.863 12 T HN 0.573 nan 8.240 nan 0.000 0.436 13 A N 1.120 123.993 122.820 0.089 0.000 1.883 13 A HA -0.030 4.290 4.320 0.001 0.000 0.217 13 A C 2.280 179.906 177.584 0.071 0.000 1.186 13 A CA 1.427 53.504 52.037 0.067 0.000 0.624 13 A CB -0.877 18.142 19.000 0.032 0.000 0.822 13 A HN 0.402 nan 8.150 nan 0.000 0.444 14 L N -1.532 119.750 121.223 0.098 0.000 2.093 14 L HA -0.077 4.264 4.340 0.001 0.000 0.208 14 L C 2.246 179.166 176.870 0.083 0.000 1.085 14 L CA 1.442 56.261 54.840 -0.035 0.000 0.755 14 L CB -0.401 41.658 42.059 0.002 0.000 0.904 14 L HN 0.696 nan 8.230 nan 0.000 0.435 15 W N 0.093 121.479 121.300 0.143 0.000 2.465 15 W HA -0.073 4.587 4.660 0.001 0.000 0.268 15 W C 1.802 178.408 176.519 0.144 0.000 1.242 15 W CA 1.046 58.511 57.345 0.200 0.000 1.248 15 W CB -0.180 29.423 29.460 0.238 0.000 1.118 15 W HN 0.369 nan 8.180 nan 0.000 0.587 16 G N 0.580 109.479 108.800 0.165 0.000 2.509 16 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 16 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 16 G C 1.404 176.322 174.900 0.030 0.000 1.124 16 G CA 0.431 45.583 45.100 0.087 0.000 0.776 16 G HN 0.243 nan 8.290 nan 0.000 0.547 17 K N -0.086 120.336 120.400 0.038 0.000 2.374 17 K HA 0.241 4.562 4.320 0.001 0.000 0.196 17 K C -0.109 176.589 176.600 0.163 0.000 1.023 17 K CA -0.269 56.087 56.287 0.116 0.000 1.103 17 K CB 1.210 33.833 32.500 0.205 0.000 0.848 17 K HN 0.095 nan 8.250 nan 0.000 0.528 18 V N 2.978 122.859 119.914 -0.056 0.000 2.461 18 V HA 0.023 4.144 4.120 0.001 0.000 0.275 18 V C 0.152 176.092 176.094 -0.258 0.000 1.047 18 V CA -0.876 61.285 62.300 -0.231 0.000 0.955 18 V CB 0.917 32.219 31.823 -0.869 0.000 0.988 18 V HN 0.267 nan 8.190 nan 0.000 0.471 19 N N 5.011 123.596 118.700 -0.191 0.000 2.415 19 N HA 0.071 4.811 4.740 0.001 0.000 0.250 19 N C 0.890 176.285 175.510 -0.192 0.000 1.127 19 N CA 0.075 53.036 53.050 -0.149 0.000 0.945 19 N CB 1.572 39.984 38.487 -0.126 0.000 1.196 19 N HN 0.399 nan 8.380 nan 0.000 0.499 20 V N 3.321 123.148 119.914 -0.145 0.000 2.392 20 V HA -0.242 3.878 4.120 0.001 0.000 0.249 20 V C 1.494 177.564 176.094 -0.040 0.000 1.059 20 V CA 1.740 63.999 62.300 -0.069 0.000 1.051 20 V CB -0.366 31.504 31.823 0.079 0.000 0.658 20 V HN 0.566 nan 8.190 nan 0.000 0.455 21 D N -0.531 119.843 120.400 -0.043 0.000 2.097 21 D HA -0.155 4.486 4.640 0.001 0.000 0.197 21 D C 2.234 178.490 176.300 -0.073 0.000 0.984 21 D CA 1.421 55.398 54.000 -0.039 0.000 0.826 21 D CB -0.188 40.594 40.800 -0.031 0.000 0.973 21 D HN 0.574 nan 8.370 nan 0.000 0.460 22 E N 0.474 120.609 120.200 -0.108 0.000 2.031 22 E HA -0.140 4.210 4.350 0.001 0.000 0.193 22 E C 2.043 178.539 176.600 -0.174 0.000 0.994 22 E CA 0.895 57.211 56.400 -0.139 0.000 0.800 22 E CB 0.049 29.645 29.700 -0.173 0.000 0.752 22 E HN 0.016 nan 8.360 nan 0.000 0.447 23 V N 0.843 120.620 119.914 -0.229 0.000 2.490 23 V HA -0.181 3.940 4.120 0.001 0.000 0.250 23 V C 2.366 178.383 176.094 -0.130 0.000 1.061 23 V CA 1.797 63.955 62.300 -0.237 0.000 1.064 23 V CB -0.717 30.923 31.823 -0.305 0.000 0.670 23 V HN 0.495 nan 8.190 nan 0.000 0.461 24 G N 0.016 108.767 108.800 -0.083 0.000 2.404 24 G HA2 -0.131 3.829 3.960 0.001 0.000 0.215 24 G HA3 -0.131 3.829 3.960 0.001 0.000 0.215 24 G C 1.628 176.491 174.900 -0.061 0.000 1.174 24 G CA 0.848 45.921 45.100 -0.046 0.000 0.780 24 G HN 0.565 nan 8.290 nan 0.000 0.537 25 G N 0.461 109.221 108.800 -0.066 0.000 2.408 25 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 25 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 25 G C 1.616 176.474 174.900 -0.070 0.000 1.150 25 G CA 1.302 46.365 45.100 -0.061 0.000 0.776 25 G HN 0.486 nan 8.290 nan 0.000 0.542 26 E N 0.941 121.088 120.200 -0.088 0.000 2.072 26 E HA 0.051 4.401 4.350 0.001 0.000 0.191 26 E C 2.658 179.207 176.600 -0.085 0.000 0.985 26 E CA 1.454 57.799 56.400 -0.091 0.000 0.801 26 E CB -0.479 29.149 29.700 -0.119 0.000 0.750 26 E HN 0.276 nan 8.360 nan 0.000 0.452 27 A N 0.129 122.898 122.820 -0.085 0.000 1.897 27 A HA -0.069 4.251 4.320 0.001 0.000 0.215 27 A C 2.178 179.729 177.584 -0.055 0.000 1.181 27 A CA 1.305 53.299 52.037 -0.072 0.000 0.620 27 A CB -0.682 18.271 19.000 -0.079 0.000 0.821 27 A HN 0.364 nan 8.150 nan 0.000 0.443 28 L N -0.133 121.056 121.223 -0.056 0.000 2.109 28 L HA 0.067 4.408 4.340 0.001 0.000 0.207 28 L C 2.408 179.239 176.870 -0.065 0.000 1.086 28 L CA 1.880 56.688 54.840 -0.053 0.000 0.760 28 L CB -0.751 41.271 42.059 -0.061 0.000 0.910 28 L HN 0.320 nan 8.230 nan 0.000 0.437 29 G N -0.894 107.867 108.800 -0.064 0.000 2.421 29 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 29 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 29 G C 1.751 176.610 174.900 -0.068 0.000 1.171 29 G CA 0.637 45.700 45.100 -0.061 0.000 0.775 29 G HN 0.326 nan 8.290 nan 0.000 0.543 30 R N -0.572 119.883 120.500 -0.076 0.000 2.120 30 R HA 0.009 4.349 4.340 0.001 0.000 0.234 30 R C 2.471 178.711 176.300 -0.098 0.000 1.123 30 R CA 0.968 57.010 56.100 -0.097 0.000 0.975 30 R CB -0.453 29.786 30.300 -0.101 0.000 0.866 30 R HN 0.374 nan 8.270 nan 0.000 0.446 31 L N 0.780 121.976 121.223 -0.045 0.000 2.012 31 L HA -0.169 4.171 4.340 0.001 0.000 0.210 31 L C 1.778 178.627 176.870 -0.036 0.000 1.073 31 L CA 1.747 56.596 54.840 0.015 0.000 0.748 31 L CB -0.399 41.689 42.059 0.049 0.000 0.891 31 L HN 0.060 nan 8.230 nan 0.000 0.431 32 L N -1.378 119.821 121.223 -0.041 0.000 2.201 32 L HA -0.102 4.238 4.340 0.001 0.000 0.212 32 L C 2.329 179.153 176.870 -0.076 0.000 1.105 32 L CA 1.090 55.910 54.840 -0.034 0.000 0.775 32 L CB -0.821 41.228 42.059 -0.017 0.000 0.913 32 L HN 0.124 nan 8.230 nan 0.000 0.440 33 V N -1.877 117.972 119.914 -0.107 0.000 2.331 33 V HA -0.132 3.989 4.120 0.001 0.000 0.242 33 V C 2.271 178.240 176.094 -0.208 0.000 1.034 33 V CA 1.084 63.309 62.300 -0.124 0.000 1.027 33 V CB -0.029 31.726 31.823 -0.112 0.000 0.667 33 V HN 0.165 nan 8.190 nan 0.000 0.457 34 V N -1.326 118.394 119.914 -0.324 0.000 2.427 34 V HA -0.134 3.987 4.120 0.001 0.000 0.248 34 V C 0.743 176.319 176.094 -0.862 0.000 1.051 34 V CA 1.374 63.322 62.300 -0.588 0.000 1.048 34 V CB -0.624 30.746 31.823 -0.756 0.000 0.666 34 V HN 0.604 nan 8.190 nan 0.000 0.456 35 Y N -0.897 119.164 120.300 -0.398 0.000 2.748 35 Y HA 0.405 4.955 4.550 0.001 0.000 0.359 35 Y C -1.880 173.559 175.900 -0.768 0.000 1.030 35 Y CA -3.177 54.359 58.100 -0.940 0.000 1.169 35 Y CB 0.449 38.238 38.460 -1.119 0.000 1.127 35 Y HN 0.166 nan 8.280 nan 0.000 0.644 36 P HA -0.211 nan 4.420 nan 0.000 0.218 36 P C 1.243 178.585 177.300 0.069 0.000 1.146 36 P CA 1.846 64.924 63.100 -0.037 0.000 0.820 36 P CB -0.069 31.677 31.700 0.076 0.000 0.778 37 W N -0.192 121.164 121.300 0.093 0.000 2.468 37 W HA -0.093 4.568 4.660 0.000 0.000 0.262 37 W C 1.448 178.000 176.519 0.055 0.000 1.241 37 W CA 1.352 58.725 57.345 0.046 0.000 1.232 37 W CB -2.433 27.045 29.460 0.031 0.000 1.124 37 W HN -0.054 nan 8.180 nan 0.000 0.597 38 T N -1.824 112.710 114.554 -0.034 0.000 3.113 38 T HA -0.090 4.260 4.350 0.001 0.000 0.263 38 T C 1.483 176.360 174.700 0.294 0.000 1.143 38 T CA 1.171 63.370 62.100 0.166 0.000 1.090 38 T CB -0.427 68.511 68.868 0.116 0.000 0.922 38 T HN 0.454 nan 8.240 nan 0.000 0.521 39 Q N 1.016 120.923 119.800 0.178 0.000 2.364 39 Q HA -0.042 4.299 4.340 0.001 0.000 0.207 39 Q C 2.532 178.550 176.000 0.029 0.000 0.970 39 Q CA 0.763 56.695 55.803 0.215 0.000 0.888 39 Q CB -0.254 28.557 28.738 0.122 0.000 0.951 39 Q HN 0.745 nan 8.270 nan 0.000 0.469 40 R N 0.068 120.474 120.500 -0.156 0.000 2.170 40 R HA -0.174 4.167 4.340 0.001 0.000 0.242 40 R C 0.954 176.895 176.300 -0.599 0.000 1.145 40 R CA 1.621 57.482 56.100 -0.398 0.000 0.984 40 R CB -0.474 29.499 30.300 -0.545 0.000 0.869 40 R HN 0.206 nan 8.270 nan 0.000 0.455 41 F N -0.338 119.309 119.950 -0.505 0.000 2.776 41 F HA 0.230 4.757 4.527 0.000 0.000 0.300 41 F C 0.530 175.668 175.800 -1.102 0.000 1.116 41 F CA -0.012 57.486 58.000 -0.837 0.000 1.375 41 F CB 0.294 38.579 39.000 -1.192 0.000 1.109 41 F HN -0.110 nan 8.300 nan 0.000 0.585 42 F N -0.312 119.505 119.950 -0.221 0.000 2.855 42 F HA 0.261 4.788 4.527 0.000 0.000 0.317 42 F C 1.345 176.974 175.800 -0.285 0.000 1.169 42 F CA -0.810 56.847 58.000 -0.571 0.000 1.299 42 F CB -0.768 37.765 39.000 -0.778 0.000 0.962 42 F HN -0.010 nan 8.300 nan 0.000 0.506 43 E N 0.158 120.328 120.200 -0.050 0.000 2.268 43 E HA -0.145 4.205 4.350 0.001 0.000 0.195 43 E C 2.068 178.731 176.600 0.104 0.000 0.995 43 E CA 1.404 57.823 56.400 0.032 0.000 0.836 43 E CB -0.022 29.673 29.700 -0.007 0.000 0.763 43 E HN 0.420 nan 8.360 nan 0.000 0.491 44 S N 0.165 115.949 115.700 0.139 0.000 2.522 44 S HA -0.046 4.425 4.470 0.001 0.000 0.227 44 S C 1.542 176.370 174.600 0.381 0.000 0.986 44 S CA 0.147 58.480 58.200 0.222 0.000 0.929 44 S CB -0.234 63.097 63.200 0.218 0.000 0.769 44 S HN 0.078 nan 8.310 nan 0.000 0.529 45 F N 2.909 122.922 119.950 0.104 0.000 2.502 45 F HA 0.333 4.861 4.527 0.001 0.000 0.298 45 F C 2.034 177.870 175.800 0.059 0.000 1.111 45 F CA -0.126 57.929 58.000 0.091 0.000 1.445 45 F CB -1.068 38.004 39.000 0.120 0.000 1.081 45 F HN 0.525 nan 8.300 nan 0.000 0.558 46 G N -0.320 108.622 108.800 0.236 0.000 2.516 46 G HA2 -0.232 3.728 3.960 0.001 0.000 0.220 46 G HA3 -0.232 3.728 3.960 0.001 0.000 0.220 46 G C -0.822 174.145 174.900 0.112 0.000 1.165 46 G CA -0.313 44.868 45.100 0.134 0.000 1.013 46 G HN 0.130 nan 8.290 nan 0.000 0.590 47 D N 1.440 121.888 120.400 0.080 0.000 2.358 47 D HA 0.470 5.111 4.640 0.001 0.000 0.258 47 D C 1.128 177.469 176.300 0.067 0.000 1.223 47 D CA 0.233 54.270 54.000 0.061 0.000 0.886 47 D CB 0.231 41.055 40.800 0.040 0.000 1.120 47 D HN 0.449 nan 8.370 nan 0.000 0.482 48 L N 2.895 124.155 121.223 0.063 0.000 3.358 48 L HA 0.053 4.393 4.340 0.001 0.000 0.301 48 L C 1.825 178.717 176.870 0.037 0.000 1.276 48 L CA -0.145 54.730 54.840 0.058 0.000 1.028 48 L CB 0.262 42.369 42.059 0.079 0.000 1.421 48 L HN 0.319 nan 8.230 nan 0.000 0.604 49 S N -1.064 114.654 115.700 0.030 0.000 2.402 49 S HA -0.053 4.417 4.470 0.001 0.000 0.229 49 S C 1.060 175.667 174.600 0.012 0.000 1.021 49 S CA 1.045 59.258 58.200 0.021 0.000 0.974 49 S CB -0.441 62.771 63.200 0.019 0.000 0.800 49 S HN 0.515 nan 8.310 nan 0.000 0.484 50 T N -3.322 111.236 114.554 0.007 0.000 2.865 50 T HA 0.585 4.935 4.350 0.001 0.000 0.294 50 T C -2.790 171.904 174.700 -0.010 0.000 1.119 50 T CA -1.839 60.260 62.100 -0.003 0.000 1.007 50 T CB 1.467 70.333 68.868 -0.004 0.000 1.225 50 T HN -0.243 nan 8.240 nan 0.000 0.515 51 P HA -0.045 nan 4.420 nan 0.000 0.216 51 P C 1.033 178.317 177.300 -0.026 0.000 1.150 51 P CA 0.977 64.058 63.100 -0.031 0.000 0.837 51 P CB 0.046 31.721 31.700 -0.041 0.000 0.786 52 D N -0.886 119.502 120.400 -0.021 0.000 2.117 52 D HA -0.112 4.529 4.640 0.001 0.000 0.197 52 D C 1.969 178.261 176.300 -0.012 0.000 0.987 52 D CA 1.506 55.495 54.000 -0.018 0.000 0.829 52 D CB -0.534 40.257 40.800 -0.015 0.000 0.961 52 D HN 0.043 nan 8.370 nan 0.000 0.460 53 A N 0.735 123.552 122.820 -0.005 0.000 1.902 53 A HA -0.128 4.193 4.320 0.001 0.000 0.217 53 A C 2.566 180.154 177.584 0.007 0.000 1.181 53 A CA 1.146 53.185 52.037 0.003 0.000 0.623 53 A CB -0.711 18.295 19.000 0.011 0.000 0.818 53 A HN 0.135 nan 8.150 nan 0.000 0.443 54 V N 0.054 119.970 119.914 0.004 0.000 2.295 54 V HA -0.273 3.847 4.120 0.001 0.000 0.246 54 V C 2.657 178.746 176.094 -0.008 0.000 1.049 54 V CA 1.990 64.293 62.300 0.006 0.000 1.024 54 V CB -0.662 31.156 31.823 -0.008 0.000 0.648 54 V HN 0.506 nan 8.190 nan 0.000 0.447 55 M N 0.422 120.010 119.600 -0.021 0.000 2.229 55 M HA -0.012 4.468 4.480 0.001 0.000 0.264 55 M C 2.098 178.383 176.300 -0.026 0.000 1.063 55 M CA 1.863 57.145 55.300 -0.030 0.000 1.114 55 M CB -1.510 31.068 32.600 -0.036 0.000 1.387 55 M HN 0.445 nan 8.290 nan 0.000 0.420 56 G N -0.103 108.686 108.800 -0.019 0.000 3.042 56 G HA2 -0.069 3.892 3.960 0.001 0.000 0.212 56 G HA3 -0.069 3.892 3.960 0.001 0.000 0.212 56 G C 0.607 175.497 174.900 -0.016 0.000 1.166 56 G CA -0.263 44.825 45.100 -0.019 0.000 0.767 56 G HN 0.371 nan 8.290 nan 0.000 0.546 57 N N 1.649 120.344 118.700 -0.009 0.000 2.438 57 N HA 0.075 4.816 4.740 0.001 0.000 0.267 57 N C -1.093 174.396 175.510 -0.035 0.000 1.222 57 N CA -1.430 51.616 53.050 -0.006 0.000 0.930 57 N CB 2.043 40.548 38.487 0.030 0.000 1.083 57 N HN 0.004 nan 8.380 nan 0.000 0.476 58 P HA -0.091 nan 4.420 nan 0.000 0.222 58 P C 0.588 177.804 177.300 -0.139 0.000 1.147 58 P CA 1.119 64.173 63.100 -0.077 0.000 0.790 58 P CB 0.598 32.259 31.700 -0.064 0.000 0.780 59 K N -0.189 120.077 120.400 -0.223 0.000 2.076 59 K HA -0.014 4.307 4.320 0.001 0.000 0.204 59 K C 2.150 178.475 176.600 -0.458 0.000 1.051 59 K CA 0.759 56.726 56.287 -0.532 0.000 0.949 59 K CB -1.179 30.791 32.500 -0.882 0.000 0.726 59 K HN -0.089 nan 8.250 nan 0.000 0.443 60 V N 1.544 121.386 119.914 -0.119 0.000 2.295 60 V HA -0.293 3.827 4.120 0.001 0.000 0.246 60 V C 1.941 178.040 176.094 0.008 0.000 1.049 60 V CA 1.761 64.102 62.300 0.068 0.000 1.024 60 V CB -0.360 31.497 31.823 0.057 0.000 0.648 60 V HN 0.293 nan 8.190 nan 0.000 0.447 61 K N 0.282 120.660 120.400 -0.036 0.000 2.026 61 K HA -0.153 4.167 4.320 0.001 0.000 0.208 61 K C 2.345 178.927 176.600 -0.029 0.000 1.048 61 K CA 1.562 57.827 56.287 -0.037 0.000 0.929 61 K CB -0.496 31.977 32.500 -0.045 0.000 0.713 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N 1.042 123.833 122.820 -0.048 0.000 1.908 62 A HA -0.241 4.080 4.320 0.001 0.000 0.218 62 A C 1.986 179.594 177.584 0.041 0.000 1.181 62 A CA 1.928 53.950 52.037 -0.026 0.000 0.627 62 A CB -0.779 18.180 19.000 -0.068 0.000 0.818 62 A HN 0.365 nan 8.150 nan 0.000 0.445 63 H N -0.373 118.686 119.070 -0.017 0.000 2.389 63 H HA 0.017 4.573 4.556 0.001 0.000 0.299 63 H C 2.184 177.558 175.328 0.078 0.000 1.081 63 H CA 1.502 57.614 56.048 0.106 0.000 1.345 63 H CB -0.600 29.344 29.762 0.303 0.000 1.393 63 H HN 0.345 nan 8.280 nan 0.000 0.520 64 G N 0.433 109.215 108.800 -0.029 0.000 2.440 64 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 64 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 64 G C 1.611 176.476 174.900 -0.059 0.000 1.154 64 G CA 0.902 45.958 45.100 -0.074 0.000 0.767 64 G HN 0.408 nan 8.290 nan 0.000 0.552 65 K N 0.209 120.592 120.400 -0.029 0.000 2.057 65 K HA -0.017 4.303 4.320 0.001 0.000 0.206 65 K C 2.413 179.025 176.600 0.020 0.000 1.050 65 K CA 1.164 57.453 56.287 0.004 0.000 0.935 65 K CB -0.125 32.380 32.500 0.008 0.000 0.715 65 K HN 0.238 nan 8.250 nan 0.000 0.439 66 K N 1.079 121.474 120.400 -0.009 0.000 2.026 66 K HA -0.119 4.201 4.320 0.001 0.000 0.208 66 K C 2.026 178.628 176.600 0.004 0.000 1.048 66 K CA 1.141 57.435 56.287 0.012 0.000 0.929 66 K CB 0.058 32.576 32.500 0.030 0.000 0.713 66 K HN -0.070 nan 8.250 nan 0.000 0.439 67 V N 1.590 121.440 119.914 -0.107 0.000 2.307 67 V HA -0.231 3.889 4.120 0.001 0.000 0.245 67 V C 2.301 178.441 176.094 0.078 0.000 1.045 67 V CA 1.250 63.520 62.300 -0.050 0.000 1.024 67 V CB -0.281 31.446 31.823 -0.160 0.000 0.651 67 V HN 0.379 nan 8.190 nan 0.000 0.449 68 L N 0.489 121.761 121.223 0.081 0.000 2.291 68 L HA -0.005 4.336 4.340 0.001 0.000 0.214 68 L C 2.498 179.560 176.870 0.319 0.000 1.120 68 L CA 1.924 56.889 54.840 0.208 0.000 0.799 68 L CB -1.757 40.406 42.059 0.175 0.000 0.925 68 L HN 0.465 nan 8.230 nan 0.000 0.446 69 G N -0.393 108.535 108.800 0.214 0.000 2.404 69 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 69 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 69 G C 1.741 176.773 174.900 0.220 0.000 1.174 69 G CA 0.796 46.023 45.100 0.212 0.000 0.780 69 G HN 0.452 nan 8.290 nan 0.000 0.537 70 A N 0.255 123.201 122.820 0.211 0.000 1.930 70 A HA 0.093 4.413 4.320 0.001 0.000 0.217 70 A C 2.151 179.928 177.584 0.322 0.000 1.175 70 A CA 1.483 53.659 52.037 0.231 0.000 0.627 70 A CB -0.506 18.643 19.000 0.248 0.000 0.815 70 A HN 0.414 nan 8.150 nan 0.000 0.443 71 F N 0.501 120.549 119.950 0.163 0.000 2.146 71 F HA -0.118 4.409 4.527 0.000 0.000 0.298 71 F C 2.665 178.472 175.800 0.011 0.000 1.096 71 F CA 1.749 59.809 58.000 0.099 0.000 1.275 71 F CB -0.379 38.621 39.000 0.001 0.000 1.008 71 F HN 0.219 nan 8.300 nan 0.000 0.480 72 S N 0.183 116.039 115.700 0.260 0.000 2.359 72 S HA -0.232 4.238 4.470 0.001 0.000 0.224 72 S C 1.736 176.336 174.600 0.000 0.000 1.035 72 S CA 1.924 60.221 58.200 0.161 0.000 1.018 72 S CB -0.608 62.893 63.200 0.503 0.000 0.876 72 S HN 0.494 nan 8.310 nan 0.000 0.448 73 D N 0.421 120.861 120.400 0.068 0.000 2.218 73 D HA -0.021 4.619 4.640 0.001 0.000 0.204 73 D C 1.927 178.223 176.300 -0.007 0.000 0.976 73 D CA 1.114 55.136 54.000 0.037 0.000 0.853 73 D CB -0.842 39.988 40.800 0.050 0.000 0.939 73 D HN 0.542 nan 8.370 nan 0.000 0.481 74 G N 0.275 109.028 108.800 -0.078 0.000 2.534 74 G HA2 -0.103 3.857 3.960 0.001 0.000 0.217 74 G HA3 -0.103 3.857 3.960 0.001 0.000 0.217 74 G C 1.620 176.395 174.900 -0.209 0.000 1.128 74 G CA -0.067 44.962 45.100 -0.118 0.000 0.784 74 G HN 0.259 nan 8.290 nan 0.000 0.542 75 L N 0.447 121.450 121.223 -0.366 0.000 2.376 75 L HA 0.101 4.442 4.340 0.001 0.000 0.219 75 L C 3.012 179.704 176.870 -0.296 0.000 1.133 75 L CA 0.578 55.169 54.840 -0.415 0.000 0.816 75 L CB -0.033 41.689 42.059 -0.562 0.000 0.933 75 L HN 0.284 nan 8.230 nan 0.000 0.449 76 A N -1.219 121.424 122.820 -0.295 0.000 2.123 76 A HA -0.060 4.260 4.320 0.001 0.000 0.214 76 A C 0.684 177.851 177.584 -0.696 0.000 1.152 76 A CA 0.588 52.360 52.037 -0.442 0.000 0.728 76 A CB -0.479 18.236 19.000 -0.475 0.000 0.814 76 A HN 0.492 nan 8.150 nan 0.000 0.464 77 H N -1.013 117.954 119.070 -0.171 0.000 2.534 77 H HA 0.322 4.879 4.556 0.001 0.000 0.250 77 H C 0.616 175.852 175.328 -0.154 0.000 1.256 77 H CA -0.576 55.376 56.048 -0.160 0.000 1.000 77 H CB 0.441 30.089 29.762 -0.190 0.000 1.801 77 H HN 0.148 nan 8.280 nan 0.000 0.569 78 L N 0.771 121.924 121.223 -0.116 0.000 2.265 78 L HA -0.132 4.208 4.340 0.001 0.000 0.215 78 L C 1.244 178.062 176.870 -0.086 0.000 1.117 78 L CA 1.501 56.270 54.840 -0.118 0.000 0.782 78 L CB -0.250 41.711 42.059 -0.163 0.000 0.914 78 L HN 0.528 nan 8.230 nan 0.000 0.441 79 D N -1.446 118.911 120.400 -0.072 0.000 2.323 79 D HA -0.065 4.575 4.640 0.001 0.000 0.209 79 D C 0.651 176.931 176.300 -0.034 0.000 0.973 79 D CA 0.468 54.434 54.000 -0.057 0.000 0.874 79 D CB 0.103 40.871 40.800 -0.053 0.000 0.930 79 D HN 0.242 nan 8.370 nan 0.000 0.521 80 N N 0.461 119.148 118.700 -0.022 0.000 2.703 80 N HA 0.130 4.871 4.740 0.001 0.000 0.283 80 N C 0.750 176.234 175.510 -0.042 0.000 1.851 80 N CA -0.077 52.953 53.050 -0.033 0.000 0.826 80 N CB 0.186 38.651 38.487 -0.035 0.000 1.239 80 N HN -0.107 nan 8.380 nan 0.000 0.495 81 L N 0.247 121.461 121.223 -0.015 0.000 2.056 81 L HA -0.034 4.306 4.340 0.001 0.000 0.207 81 L C 2.066 178.984 176.870 0.080 0.000 1.078 81 L CA 0.940 55.816 54.840 0.061 0.000 0.749 81 L CB -0.116 42.003 42.059 0.100 0.000 0.901 81 L HN 0.324 nan 8.230 nan 0.000 0.433 82 K N 0.120 120.514 120.400 -0.009 0.000 2.057 82 K HA -0.124 4.197 4.320 0.001 0.000 0.207 82 K C 2.138 178.728 176.600 -0.016 0.000 1.049 82 K CA 1.424 57.684 56.287 -0.045 0.000 0.931 82 K CB -0.492 31.863 32.500 -0.242 0.000 0.714 82 K HN 0.406 nan 8.250 nan 0.000 0.440 83 G N 0.758 109.524 108.800 -0.057 0.000 2.402 83 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 83 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 83 G C 1.490 176.306 174.900 -0.141 0.000 1.162 83 G CA 1.113 46.169 45.100 -0.074 0.000 0.777 83 G HN 0.211 nan 8.290 nan 0.000 0.539 84 T N 0.702 115.105 114.554 -0.251 0.000 2.867 84 T HA -0.018 4.333 4.350 0.001 0.000 0.268 84 T C 1.458 175.828 174.700 -0.550 0.000 1.057 84 T CA 0.731 62.534 62.100 -0.496 0.000 1.136 84 T CB -0.215 68.216 68.868 -0.728 0.000 0.874 84 T HN 0.233 nan 8.240 nan 0.000 0.466 85 F N 0.470 120.369 119.950 -0.085 0.000 2.664 85 F HA 0.554 5.081 4.527 0.001 0.000 0.303 85 F C 1.946 177.737 175.800 -0.015 0.000 1.092 85 F CA -0.972 56.988 58.000 -0.066 0.000 1.305 85 F CB -0.515 38.422 39.000 -0.104 0.000 1.054 85 F HN 0.066 nan 8.300 nan 0.000 0.565 86 A N 0.021 122.909 122.820 0.114 0.000 1.883 86 A HA -0.192 4.129 4.320 0.001 0.000 0.217 86 A C 2.290 179.941 177.584 0.112 0.000 1.186 86 A CA 2.602 54.714 52.037 0.125 0.000 0.624 86 A CB -1.102 17.948 19.000 0.084 0.000 0.822 86 A HN 0.301 nan 8.150 nan 0.000 0.444 87 T N 0.209 114.807 114.554 0.073 0.000 2.857 87 T HA 0.022 4.372 4.350 0.001 0.000 0.266 87 T C 1.783 176.553 174.700 0.116 0.000 1.048 87 T CA 1.144 63.287 62.100 0.071 0.000 1.139 87 T CB -0.279 68.610 68.868 0.036 0.000 0.874 87 T HN 0.325 nan 8.240 nan 0.000 0.455 88 L N 0.832 122.151 121.223 0.160 0.000 2.141 88 L HA -0.078 4.263 4.340 0.001 0.000 0.209 88 L C 2.868 179.914 176.870 0.293 0.000 1.094 88 L CA 0.871 55.865 54.840 0.257 0.000 0.763 88 L CB -0.514 41.713 42.059 0.280 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N -0.062 115.758 115.700 0.199 0.000 2.348 89 S HA -0.224 4.246 4.470 0.001 0.000 0.221 89 S C 1.814 176.500 174.600 0.144 0.000 1.033 89 S CA 1.554 59.889 58.200 0.225 0.000 1.010 89 S CB -0.067 63.281 63.200 0.246 0.000 0.891 89 S HN 0.424 nan 8.310 nan 0.000 0.442 90 E N 0.194 120.453 120.200 0.099 0.000 2.077 90 E HA -0.161 4.189 4.350 0.001 0.000 0.193 90 E C 2.089 178.684 176.600 -0.009 0.000 0.989 90 E CA 1.342 57.758 56.400 0.027 0.000 0.800 90 E CB -0.281 29.449 29.700 0.050 0.000 0.746 90 E HN 0.432 nan 8.360 nan 0.000 0.452 91 L N 0.473 121.727 121.223 0.051 0.000 2.017 91 L HA -0.179 4.161 4.340 0.001 0.000 0.208 91 L C 1.906 178.741 176.870 -0.059 0.000 1.073 91 L CA 1.999 56.838 54.840 -0.002 0.000 0.745 91 L CB -0.387 41.688 42.059 0.027 0.000 0.894 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -2.115 116.943 119.070 -0.019 0.000 2.457 92 H HA -0.135 4.421 4.556 0.001 0.000 0.294 92 H C 2.287 177.534 175.328 -0.135 0.000 1.064 92 H CA 1.545 57.614 56.048 0.037 0.000 1.330 92 H CB -0.404 29.555 29.762 0.329 0.000 1.395 92 H HN 0.557 nan 8.280 nan 0.000 0.541 93 C N 0.150 119.237 119.300 -0.355 0.000 2.631 93 C HA -0.063 4.397 4.460 0.001 0.000 0.283 93 C C 2.265 177.055 174.990 -0.333 0.000 1.295 93 C CA 0.737 59.330 59.018 -0.707 0.000 1.697 93 C CB -0.386 26.627 27.740 -1.211 0.000 2.128 93 C HN 0.530 nan 8.230 nan 0.000 0.503 94 D N 0.524 120.779 120.400 -0.241 0.000 2.144 94 D HA -0.066 4.575 4.640 0.001 0.000 0.200 94 D C 2.113 178.267 176.300 -0.243 0.000 0.978 94 D CA 1.164 55.092 54.000 -0.121 0.000 0.833 94 D CB -0.265 40.531 40.800 -0.006 0.000 0.961 94 D HN 0.540 nan 8.370 nan 0.000 0.470 95 K N -0.099 120.092 120.400 -0.348 0.000 2.306 95 K HA 0.221 4.541 4.320 0.001 0.000 0.200 95 K C 2.250 178.481 176.600 -0.614 0.000 1.083 95 K CA 0.073 56.125 56.287 -0.393 0.000 0.959 95 K CB 0.181 32.573 32.500 -0.180 0.000 0.994 95 K HN 0.166 nan 8.250 nan 0.000 0.492 96 L N 0.404 121.331 121.223 -0.495 0.000 2.416 96 L HA 0.098 4.438 4.340 0.001 0.000 0.216 96 L C -0.216 176.551 176.870 -0.172 0.000 1.098 96 L CA 0.155 54.806 54.840 -0.315 0.000 0.840 96 L CB -0.510 41.379 42.059 -0.284 0.000 0.981 96 L HN 0.301 nan 8.230 nan 0.000 0.462 97 H N -0.810 118.300 119.070 0.067 0.000 2.756 97 H HA -0.100 4.456 4.556 0.001 0.000 0.315 97 H C -0.352 175.137 175.328 0.268 0.000 1.210 97 H CA 0.118 56.245 56.048 0.132 0.000 1.150 97 H CB -2.194 27.632 29.762 0.105 0.000 1.463 97 H HN 0.064 nan 8.280 nan 0.000 0.427 98 V N 1.467 121.538 119.914 0.262 0.000 2.406 98 V HA 0.050 4.171 4.120 0.001 0.000 0.272 98 V C 1.019 177.195 176.094 0.137 0.000 1.043 98 V CA -0.541 61.819 62.300 0.100 0.000 0.915 98 V CB 1.785 33.516 31.823 -0.154 0.000 0.988 98 V HN 0.294 nan 8.190 nan 0.000 0.466 99 D N 7.251 127.714 120.400 0.105 0.000 2.450 99 D HA 0.104 4.744 4.640 0.001 0.000 0.247 99 D C -1.570 174.469 176.300 -0.435 0.000 1.162 99 D CA -1.724 52.241 54.000 -0.058 0.000 0.879 99 D CB 1.879 42.699 40.800 0.033 0.000 1.163 99 D HN 0.224 nan 8.370 nan 0.000 0.472 100 P HA -0.137 nan 4.420 nan 0.000 0.221 100 P C 0.926 177.903 177.300 -0.538 0.000 1.145 100 P CA 0.833 63.439 63.100 -0.822 0.000 0.795 100 P CB 0.286 31.650 31.700 -0.561 0.000 0.775 101 E N 0.170 120.184 120.200 -0.310 0.000 2.160 101 E HA -0.212 4.138 4.350 0.001 0.000 0.195 101 E C 1.755 178.252 176.600 -0.171 0.000 0.991 101 E CA 1.396 57.700 56.400 -0.161 0.000 0.810 101 E CB -1.028 28.633 29.700 -0.066 0.000 0.742 101 E HN 0.155 nan 8.360 nan 0.000 0.466 102 N N -0.356 118.184 118.700 -0.267 0.000 2.205 102 N HA -0.158 4.583 4.740 0.001 0.000 0.186 102 N C 1.408 176.845 175.510 -0.121 0.000 1.015 102 N CA 1.248 54.184 53.050 -0.189 0.000 0.862 102 N CB -0.317 38.051 38.487 -0.199 0.000 0.986 102 N HN 0.254 nan 8.380 nan 0.000 0.429 103 F N 1.446 121.362 119.950 -0.058 0.000 2.186 103 F HA 0.010 4.537 4.527 0.000 0.000 0.299 103 F C 2.401 178.162 175.800 -0.065 0.000 1.090 103 F CA 0.557 58.510 58.000 -0.079 0.000 1.307 103 F CB -0.686 38.241 39.000 -0.122 0.000 1.019 103 F HN -0.055 nan 8.300 nan 0.000 0.489 104 R N 0.076 120.625 120.500 0.082 0.000 2.090 104 R HA -0.041 4.299 4.340 0.001 0.000 0.228 104 R C 2.194 178.486 176.300 -0.014 0.000 1.110 104 R CA 0.916 57.036 56.100 0.033 0.000 0.973 104 R CB -0.531 29.770 30.300 0.003 0.000 0.869 104 R HN 0.293 nan 8.270 nan 0.000 0.440 105 L N 0.234 121.410 121.223 -0.078 0.000 2.056 105 L HA -0.158 4.182 4.340 0.001 0.000 0.207 105 L C 2.291 179.140 176.870 -0.035 0.000 1.078 105 L CA 0.639 55.367 54.840 -0.186 0.000 0.749 105 L CB -0.389 41.458 42.059 -0.353 0.000 0.901 105 L HN 0.180 nan 8.230 nan 0.000 0.433 106 L N 0.303 121.537 121.223 0.018 0.000 2.046 106 L HA -0.076 4.264 4.340 0.001 0.000 0.208 106 L C 2.377 179.255 176.870 0.013 0.000 1.077 106 L CA 2.091 56.953 54.840 0.037 0.000 0.747 106 L CB -1.079 41.017 42.059 0.062 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.736 108.080 108.800 0.027 0.000 2.446 107 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 107 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 107 G C 1.711 176.643 174.900 0.054 0.000 1.168 107 G CA 1.059 46.181 45.100 0.036 0.000 0.771 107 G HN 0.413 nan 8.290 nan 0.000 0.551 108 K N -0.276 120.160 120.400 0.061 0.000 2.026 108 K HA -0.008 4.312 4.320 0.001 0.000 0.208 108 K C 2.610 179.260 176.600 0.084 0.000 1.048 108 K CA 1.105 57.444 56.287 0.087 0.000 0.929 108 K CB -0.353 32.208 32.500 0.101 0.000 0.713 108 K HN 0.192 nan 8.250 nan 0.000 0.439 109 V N 1.529 121.496 119.914 0.088 0.000 2.343 109 V HA -0.233 3.888 4.120 0.001 0.000 0.247 109 V C 2.146 178.234 176.094 -0.010 0.000 1.051 109 V CA 1.451 63.782 62.300 0.051 0.000 1.036 109 V CB -0.378 31.483 31.823 0.063 0.000 0.654 109 V HN 0.280 nan 8.190 nan 0.000 0.451 110 L N 0.015 121.222 121.223 -0.026 0.000 2.042 110 L HA -0.124 4.217 4.340 0.001 0.000 0.210 110 L C 2.361 179.193 176.870 -0.063 0.000 1.076 110 L CA 1.913 56.713 54.840 -0.066 0.000 0.749 110 L CB -0.616 41.366 42.059 -0.129 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.088 118.823 119.914 -0.005 0.000 2.343 111 V HA -0.357 3.764 4.120 0.001 0.000 0.247 111 V C 2.650 178.674 176.094 -0.116 0.000 1.051 111 V CA 1.920 64.221 62.300 -0.000 0.000 1.036 111 V CB -0.808 31.119 31.823 0.173 0.000 0.654 111 V HN 0.655 nan 8.190 nan 0.000 0.451 112 C N -0.826 118.449 119.300 -0.042 0.000 2.425 112 C HA -0.096 4.364 4.460 0.001 0.000 0.277 112 C C 2.748 177.677 174.990 -0.102 0.000 1.280 112 C CA 0.747 59.733 59.018 -0.053 0.000 1.744 112 C CB -0.824 26.901 27.740 -0.025 0.000 1.989 112 C HN 0.444 nan 8.230 nan 0.000 0.491 113 V N 0.934 120.782 119.914 -0.109 0.000 2.358 113 V HA -0.199 3.922 4.120 0.001 0.000 0.246 113 V C 2.315 178.325 176.094 -0.141 0.000 1.047 113 V CA 1.778 64.019 62.300 -0.098 0.000 1.035 113 V CB -0.535 31.226 31.823 -0.105 0.000 0.658 113 V HN 0.558 nan 8.190 nan 0.000 0.452 114 L N 0.008 121.072 121.223 -0.266 0.000 2.093 114 L HA -0.130 4.210 4.340 0.001 0.000 0.208 114 L C 2.703 179.276 176.870 -0.496 0.000 1.085 114 L CA 1.497 56.142 54.840 -0.326 0.000 0.755 114 L CB -0.796 40.888 42.059 -0.625 0.000 0.904 114 L HN 0.357 nan 8.230 nan 0.000 0.435 115 A N -1.120 121.259 122.820 -0.735 0.000 1.930 115 A HA -0.258 4.063 4.320 0.001 0.000 0.217 115 A C 2.261 179.820 177.584 -0.041 0.000 1.175 115 A CA 1.527 53.339 52.037 -0.375 0.000 0.627 115 A CB -0.856 18.084 19.000 -0.101 0.000 0.815 115 A HN 0.513 nan 8.150 nan 0.000 0.443 116 H N -2.164 116.822 119.070 -0.140 0.000 2.363 116 H HA -0.171 4.385 4.556 0.001 0.000 0.301 116 H C 2.169 177.430 175.328 -0.112 0.000 1.074 116 H CA 1.804 57.797 56.048 -0.091 0.000 1.354 116 H CB -0.081 29.628 29.762 -0.088 0.000 1.397 116 H HN 0.651 nan 8.280 nan 0.000 0.516 117 H N -0.221 118.646 119.070 -0.339 0.000 2.387 117 H HA -0.115 4.442 4.556 0.001 0.000 0.299 117 H C 1.236 176.126 175.328 -0.730 0.000 1.090 117 H CA 2.011 57.686 56.048 -0.622 0.000 1.332 117 H CB -0.219 29.081 29.762 -0.771 0.000 1.386 117 H HN 0.261 nan 8.280 nan 0.000 0.516 118 F N -0.730 119.098 119.950 -0.202 0.000 2.721 118 F HA 0.268 4.796 4.527 0.001 0.000 0.301 118 F C 2.010 177.772 175.800 -0.064 0.000 1.096 118 F CA 0.511 58.415 58.000 -0.159 0.000 1.308 118 F CB -0.067 38.909 39.000 -0.041 0.000 1.086 118 F HN 0.401 nan 8.300 nan 0.000 0.587 119 G N 2.034 110.874 108.800 0.068 0.000 2.634 119 G HA2 -0.484 3.476 3.960 0.001 0.000 0.309 119 G HA3 -0.484 3.476 3.960 0.001 0.000 0.309 119 G C 1.375 176.367 174.900 0.153 0.000 1.265 119 G CA 0.913 46.061 45.100 0.079 0.000 0.998 119 G HN 0.479 nan 8.290 nan 0.000 0.551 120 K N 0.735 121.197 120.400 0.104 0.000 2.360 120 K HA -0.004 4.317 4.320 0.001 0.000 0.201 120 K C 2.073 178.740 176.600 0.113 0.000 1.046 120 K CA 2.159 58.505 56.287 0.098 0.000 0.940 120 K CB -0.101 32.434 32.500 0.059 0.000 0.748 120 K HN 0.601 nan 8.250 nan 0.000 0.465 121 E N 0.131 120.419 120.200 0.146 0.000 2.274 121 E HA -0.101 4.249 4.350 0.001 0.000 0.194 121 E C -0.406 176.290 176.600 0.161 0.000 0.996 121 E CA 0.121 56.599 56.400 0.130 0.000 0.840 121 E CB 0.078 29.857 29.700 0.133 0.000 0.772 121 E HN 0.357 nan 8.360 nan 0.000 0.491 122 F N 2.579 122.569 119.950 0.067 0.000 2.605 122 F HA 0.098 4.625 4.527 0.001 0.000 0.352 122 F C 0.186 176.020 175.800 0.057 0.000 1.236 122 F CA -0.379 57.656 58.000 0.058 0.000 1.267 122 F CB -0.365 38.693 39.000 0.097 0.000 1.632 122 F HN -0.187 nan 8.300 nan 0.000 0.639 123 T N 1.866 116.349 114.554 -0.119 0.000 2.766 123 T HA 0.216 4.566 4.350 0.001 0.000 0.295 123 T C -1.619 172.973 174.700 -0.181 0.000 1.024 123 T CA -1.462 60.581 62.100 -0.095 0.000 1.018 123 T CB 1.024 69.857 68.868 -0.058 0.000 1.002 123 T HN 0.162 nan 8.240 nan 0.000 0.532 124 P HA 0.001 nan 4.420 nan 0.000 0.216 124 P C -1.509 175.727 177.300 -0.105 0.000 1.150 124 P CA 1.113 64.162 63.100 -0.085 0.000 0.837 124 P CB -1.054 30.628 31.700 -0.029 0.000 0.786 125 P HA -0.064 nan 4.420 nan 0.000 0.219 125 P C 1.551 178.793 177.300 -0.097 0.000 1.150 125 P CA 0.898 63.956 63.100 -0.070 0.000 0.814 125 P CB -0.315 31.357 31.700 -0.047 0.000 0.787 126 V N 0.074 119.890 119.914 -0.163 0.000 2.358 126 V HA -0.266 3.854 4.120 0.001 0.000 0.246 126 V C 2.682 178.628 176.094 -0.247 0.000 1.047 126 V CA 1.879 64.077 62.300 -0.169 0.000 1.035 126 V CB -1.184 30.507 31.823 -0.220 0.000 0.658 126 V HN 0.195 nan 8.190 nan 0.000 0.452 127 Q N 0.191 119.656 119.800 -0.559 0.000 2.061 127 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 127 Q C 2.264 178.260 176.000 -0.006 0.000 0.984 127 Q CA 2.151 57.711 55.803 -0.404 0.000 0.846 127 Q CB -0.321 28.246 28.738 -0.286 0.000 0.902 127 Q HN 0.605 nan 8.270 nan 0.000 0.421 128 A N 0.842 123.643 122.820 -0.030 0.000 1.908 128 A HA -0.180 4.140 4.320 0.001 0.000 0.218 128 A C 2.284 179.890 177.584 0.036 0.000 1.181 128 A CA 1.925 53.972 52.037 0.017 0.000 0.627 128 A CB -1.014 17.983 19.000 -0.004 0.000 0.818 128 A HN 0.600 nan 8.150 nan 0.000 0.445 129 A N -1.754 121.078 122.820 0.019 0.000 1.898 129 A HA -0.048 4.272 4.320 0.001 0.000 0.216 129 A C 2.086 179.667 177.584 -0.005 0.000 1.181 129 A CA 1.464 53.490 52.037 -0.019 0.000 0.620 129 A CB -0.770 18.190 19.000 -0.068 0.000 0.819 129 A HN 0.572 nan 8.150 nan 0.000 0.442 130 Y N 0.273 120.612 120.300 0.065 0.000 2.293 130 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 130 Y C 2.818 178.805 175.900 0.145 0.000 1.137 130 Y CA 1.631 59.826 58.100 0.157 0.000 1.202 130 Y CB 0.019 38.668 38.460 0.314 0.000 0.990 130 Y HN 0.322 nan 8.280 nan 0.000 0.537 131 Q N 0.428 120.377 119.800 0.249 0.000 2.084 131 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 131 Q C 1.992 178.061 176.000 0.116 0.000 0.978 131 Q CA 1.365 57.273 55.803 0.175 0.000 0.844 131 Q CB -0.265 28.551 28.738 0.129 0.000 0.898 131 Q HN 0.508 nan 8.270 nan 0.000 0.426 132 K N -0.005 120.440 120.400 0.075 0.000 2.097 132 K HA -0.060 4.260 4.320 0.001 0.000 0.205 132 K C 2.188 178.803 176.600 0.025 0.000 1.050 132 K CA 0.973 57.283 56.287 0.038 0.000 0.938 132 K CB 0.025 32.531 32.500 0.011 0.000 0.718 132 K HN -0.023 nan 8.250 nan 0.000 0.442 133 V N 1.378 121.302 119.914 0.017 0.000 2.358 133 V HA -0.202 3.918 4.120 0.001 0.000 0.246 133 V C 2.336 178.479 176.094 0.082 0.000 1.047 133 V CA 1.788 64.082 62.300 -0.010 0.000 1.035 133 V CB -0.314 31.443 31.823 -0.110 0.000 0.658 133 V HN 0.241 nan 8.190 nan 0.000 0.452 134 V N -0.992 119.030 119.914 0.181 0.000 2.626 134 V HA -0.050 4.071 4.120 0.001 0.000 0.252 134 V C 2.380 178.537 176.094 0.104 0.000 1.067 134 V CA 1.760 64.180 62.300 0.199 0.000 1.081 134 V CB -1.100 30.844 31.823 0.203 0.000 0.686 134 V HN 0.362 nan 8.190 nan 0.000 0.468 135 A N 1.345 124.212 122.820 0.078 0.000 1.929 135 A HA 0.160 4.481 4.320 0.001 0.000 0.216 135 A C 2.363 179.961 177.584 0.024 0.000 1.176 135 A CA 1.631 53.698 52.037 0.050 0.000 0.628 135 A CB -1.373 17.655 19.000 0.048 0.000 0.816 135 A HN 0.659 nan 8.150 nan 0.000 0.444 136 G N -0.400 108.407 108.800 0.011 0.000 2.421 136 G HA2 -0.112 3.848 3.960 0.001 0.000 0.216 136 G HA3 -0.112 3.848 3.960 0.001 0.000 0.216 136 G C 1.505 176.378 174.900 -0.045 0.000 1.171 136 G CA 1.260 46.352 45.100 -0.014 0.000 0.775 136 G HN 0.294 nan 8.290 nan 0.000 0.543 137 V N 1.572 121.442 119.914 -0.073 0.000 2.343 137 V HA -0.129 3.992 4.120 0.001 0.000 0.247 137 V C 3.317 179.251 176.094 -0.268 0.000 1.051 137 V CA 2.016 64.186 62.300 -0.218 0.000 1.036 137 V CB -0.806 30.897 31.823 -0.200 0.000 0.654 137 V HN 0.474 nan 8.190 nan 0.000 0.451 138 A N 0.184 122.938 122.820 -0.110 0.000 1.930 138 A HA -0.200 4.120 4.320 0.001 0.000 0.217 138 A C 2.068 179.653 177.584 0.002 0.000 1.175 138 A CA 1.883 53.899 52.037 -0.036 0.000 0.627 138 A CB -0.592 18.459 19.000 0.085 0.000 0.815 138 A HN 0.578 nan 8.150 nan 0.000 0.443 139 N N 0.478 119.178 118.700 -0.001 0.000 2.142 139 N HA -0.066 4.674 4.740 0.001 0.000 0.186 139 N C 1.891 177.427 175.510 0.043 0.000 1.023 139 N CA 1.526 54.596 53.050 0.033 0.000 0.852 139 N CB -0.568 37.934 38.487 0.025 0.000 0.998 139 N HN 0.447 nan 8.380 nan 0.000 0.424 140 A N 0.938 123.749 122.820 -0.015 0.000 1.902 140 A HA -0.031 4.289 4.320 0.001 0.000 0.217 140 A C 2.308 179.923 177.584 0.051 0.000 1.181 140 A CA 0.905 52.957 52.037 0.024 0.000 0.623 140 A CB -0.726 18.318 19.000 0.073 0.000 0.818 140 A HN 0.228 nan 8.150 nan 0.000 0.443 141 L N -1.117 120.017 121.223 -0.148 0.000 2.275 141 L HA -0.090 4.250 4.340 0.001 0.000 0.215 141 L C 2.662 179.622 176.870 0.149 0.000 1.119 141 L CA 0.805 55.511 54.840 -0.224 0.000 0.790 141 L CB -0.154 41.314 42.059 -0.985 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -2.217 120.710 122.820 0.178 0.000 2.220 142 A HA -0.104 4.217 4.320 0.001 0.000 0.211 142 A C 2.059 179.818 177.584 0.293 0.000 1.176 142 A CA 0.050 52.182 52.037 0.158 0.000 0.834 142 A CB -0.649 18.350 19.000 -0.001 0.000 0.868 142 A HN 0.410 nan 8.150 nan 0.000 0.488 143 H N 0.035 119.212 119.070 0.178 0.000 2.426 143 H HA -0.094 4.463 4.556 0.001 0.000 0.298 143 H C 0.902 176.352 175.328 0.204 0.000 1.107 143 H CA 1.653 57.796 56.048 0.158 0.000 1.298 143 H CB 0.293 30.121 29.762 0.111 0.000 1.377 143 H HN 0.241 nan 8.280 nan 0.000 0.519 144 K N 0.197 120.729 120.400 0.220 0.000 2.387 144 K HA 0.065 4.386 4.320 0.001 0.000 0.198 144 K C -0.807 175.927 176.600 0.224 0.000 1.022 144 K CA -0.239 56.132 56.287 0.140 0.000 1.128 144 K CB -0.218 32.372 32.500 0.149 0.000 0.853 144 K HN 0.174 nan 8.250 nan 0.000 0.523 145 Y N 1.125 121.482 120.300 0.095 0.000 2.511 145 Y HA 0.141 4.691 4.550 0.001 0.000 0.332 145 Y C 0.925 176.869 175.900 0.073 0.000 1.177 145 Y CA 0.046 58.181 58.100 0.058 0.000 1.422 145 Y CB 0.289 38.776 38.460 0.045 0.000 1.271 145 Y HN 0.275 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.088 56.048 0.067 0.000 1.023 146 H CB 0.000 29.774 29.762 0.021 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496