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 1o1k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKWLGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 H N 3.730 122.779 119.070 -0.035 0.000 2.782 2 H HA 0.639 5.203 4.556 0.013 0.000 0.285 2 H C -2.059 173.246 175.328 -0.038 0.000 1.093 2 H CA 0.102 56.129 56.048 -0.035 0.000 1.410 2 H CB 0.630 30.375 29.762 -0.027 0.000 1.439 2 H HN 0.727 nan 8.280 nan 0.000 0.469 3 L N 4.466 125.491 121.223 -0.330 0.000 2.346 3 L HA 0.218 4.566 4.340 0.013 0.000 0.274 3 L C 0.875 177.550 176.870 -0.326 0.000 1.007 3 L CA -0.982 53.732 54.840 -0.209 0.000 0.818 3 L CB 2.138 44.102 42.059 -0.158 0.000 1.284 3 L HN 0.653 nan 8.230 nan 0.000 0.424 4 T N -1.213 113.256 114.554 -0.141 0.000 2.802 4 T HA 0.151 4.509 4.350 0.013 0.000 0.305 4 T C -1.979 172.653 174.700 -0.113 0.000 1.053 4 T CA -1.216 60.824 62.100 -0.100 0.000 1.058 4 T CB 0.798 69.658 68.868 -0.014 0.000 0.988 4 T HN 0.358 nan 8.240 nan 0.000 0.539 5 P HA -0.049 nan 4.420 nan 0.000 0.218 5 P C 1.231 178.493 177.300 -0.063 0.000 1.148 5 P CA 0.919 63.973 63.100 -0.078 0.000 0.822 5 P CB 0.050 31.717 31.700 -0.055 0.000 0.784 6 E N -0.056 120.115 120.200 -0.048 0.000 2.051 6 E HA -0.176 4.182 4.350 0.013 0.000 0.192 6 E C 1.908 178.479 176.600 -0.049 0.000 0.991 6 E CA 1.239 57.616 56.400 -0.039 0.000 0.799 6 E CB -0.831 28.854 29.700 -0.026 0.000 0.748 6 E HN 0.424 nan 8.360 nan 0.000 0.449 7 E N 0.405 120.569 120.200 -0.060 0.000 2.106 7 E HA -0.174 4.183 4.350 0.013 0.000 0.192 7 E C 1.905 178.440 176.600 -0.108 0.000 0.984 7 E CA 0.897 57.250 56.400 -0.077 0.000 0.806 7 E CB -0.027 29.629 29.700 -0.074 0.000 0.750 7 E HN -0.016 nan 8.360 nan 0.000 0.458 8 K N 1.029 121.362 120.400 -0.111 0.000 1.991 8 K HA -0.143 4.184 4.320 0.013 0.000 0.212 8 K C 2.303 178.844 176.600 -0.098 0.000 1.049 8 K CA 1.652 57.865 56.287 -0.123 0.000 0.932 8 K CB -0.526 31.903 32.500 -0.118 0.000 0.717 8 K HN -0.036 nan 8.250 nan 0.000 0.441 9 S N -0.626 115.033 115.700 -0.069 0.000 2.382 9 S HA -0.102 4.375 4.470 0.013 0.000 0.228 9 S C 1.907 176.493 174.600 -0.024 0.000 1.027 9 S CA 1.285 59.460 58.200 -0.042 0.000 0.991 9 S CB -0.463 62.717 63.200 -0.033 0.000 0.823 9 S HN 0.432 nan 8.310 nan 0.000 0.469 10 A N 0.741 123.543 122.820 -0.030 0.000 1.877 10 A HA 0.003 4.331 4.320 0.013 0.000 0.216 10 A C 2.326 179.934 177.584 0.039 0.000 1.186 10 A CA 1.788 53.826 52.037 0.002 0.000 0.620 10 A CB -1.013 17.981 19.000 -0.010 0.000 0.822 10 A HN 0.446 nan 8.150 nan 0.000 0.443 11 V N -0.296 119.574 119.914 -0.074 0.000 2.270 11 V HA -0.225 3.903 4.120 0.013 0.000 0.245 11 V C 2.754 178.887 176.094 0.065 0.000 1.043 11 V CA 2.490 64.679 62.300 -0.184 0.000 1.014 11 V CB -1.406 30.128 31.823 -0.482 0.000 0.645 11 V HN 0.598 nan 8.190 nan 0.000 0.447 12 T N 0.609 115.166 114.554 0.006 0.000 2.665 12 T HA -0.229 4.128 4.350 0.013 0.000 0.268 12 T C 2.052 176.831 174.700 0.132 0.000 1.035 12 T CA 1.823 63.963 62.100 0.066 0.000 1.151 12 T CB -0.516 68.351 68.868 -0.002 0.000 0.862 12 T HN 0.574 nan 8.240 nan 0.000 0.438 13 A N 1.060 123.931 122.820 0.086 0.000 1.877 13 A HA -0.013 4.314 4.320 0.013 0.000 0.216 13 A C 2.263 179.890 177.584 0.072 0.000 1.186 13 A CA 1.374 53.452 52.037 0.067 0.000 0.620 13 A CB -0.826 18.194 19.000 0.033 0.000 0.822 13 A HN 0.404 nan 8.150 nan 0.000 0.443 14 L N -1.383 119.905 121.223 0.108 0.000 2.093 14 L HA -0.084 4.264 4.340 0.013 0.000 0.208 14 L C 2.221 179.132 176.870 0.068 0.000 1.085 14 L CA 1.582 56.414 54.840 -0.012 0.000 0.755 14 L CB -0.540 41.560 42.059 0.068 0.000 0.904 14 L HN 0.679 nan 8.230 nan 0.000 0.435 15 W N 0.251 121.622 121.300 0.118 0.000 2.421 15 W HA -0.091 4.576 4.660 0.012 0.000 0.270 15 W C 1.797 178.371 176.519 0.091 0.000 1.233 15 W CA 1.076 58.511 57.345 0.150 0.000 1.226 15 W CB -0.216 29.355 29.460 0.186 0.000 1.121 15 W HN 0.398 nan 8.180 nan 0.000 0.579 16 G N 0.453 109.333 108.800 0.134 0.000 2.598 16 G HA2 -0.228 3.740 3.960 0.013 0.000 0.215 16 G HA3 -0.228 3.740 3.960 0.013 0.000 0.215 16 G C 1.406 176.303 174.900 -0.006 0.000 1.131 16 G CA 0.416 45.552 45.100 0.060 0.000 0.785 16 G HN 0.260 nan 8.290 nan 0.000 0.539 17 K N -0.169 120.223 120.400 -0.013 0.000 2.374 17 K HA 0.235 4.562 4.320 0.013 0.000 0.196 17 K C 0.041 176.676 176.600 0.057 0.000 1.023 17 K CA -0.248 56.078 56.287 0.065 0.000 1.103 17 K CB 1.207 33.797 32.500 0.150 0.000 0.848 17 K HN 0.096 nan 8.250 nan 0.000 0.528 18 V N 3.066 122.875 119.914 -0.175 0.000 2.488 18 V HA 0.011 4.139 4.120 0.013 0.000 0.277 18 V C 0.215 176.080 176.094 -0.382 0.000 1.046 18 V CA -0.751 61.310 62.300 -0.398 0.000 0.986 18 V CB 0.896 32.123 31.823 -0.992 0.000 0.989 18 V HN 0.266 nan 8.190 nan 0.000 0.475 19 N N 4.735 123.228 118.700 -0.344 0.000 2.482 19 N HA 0.095 4.843 4.740 0.013 0.000 0.242 19 N C 0.914 176.260 175.510 -0.272 0.000 1.100 19 N CA -0.021 52.882 53.050 -0.246 0.000 0.946 19 N CB 1.566 39.934 38.487 -0.199 0.000 1.227 19 N HN 0.416 nan 8.380 nan 0.000 0.508 20 V N 3.333 123.108 119.914 -0.231 0.000 2.282 20 V HA -0.286 3.841 4.120 0.013 0.000 0.249 20 V C 1.667 177.664 176.094 -0.163 0.000 1.057 20 V CA 1.781 63.970 62.300 -0.186 0.000 1.032 20 V CB -0.372 31.407 31.823 -0.073 0.000 0.645 20 V HN 0.571 nan 8.190 nan 0.000 0.447 21 D N -0.255 120.073 120.400 -0.120 0.000 2.108 21 D HA -0.223 4.425 4.640 0.013 0.000 0.190 21 D C 2.193 178.436 176.300 -0.094 0.000 0.995 21 D CA 1.915 55.860 54.000 -0.091 0.000 0.834 21 D CB -0.414 40.348 40.800 -0.062 0.000 0.967 21 D HN 0.693 nan 8.370 nan 0.000 0.446 22 E N 0.649 120.784 120.200 -0.109 0.000 2.049 22 E HA -0.179 4.179 4.350 0.013 0.000 0.198 22 E C 2.133 178.662 176.600 -0.119 0.000 1.007 22 E CA 1.445 57.783 56.400 -0.103 0.000 0.809 22 E CB -0.067 29.562 29.700 -0.118 0.000 0.749 22 E HN 0.043 nan 8.360 nan 0.000 0.450 23 V N 1.068 120.863 119.914 -0.198 0.000 2.343 23 V HA -0.204 3.924 4.120 0.013 0.000 0.247 23 V C 2.511 178.558 176.094 -0.078 0.000 1.051 23 V CA 1.930 64.115 62.300 -0.193 0.000 1.036 23 V CB -1.081 30.555 31.823 -0.311 0.000 0.654 23 V HN 0.563 nan 8.190 nan 0.000 0.451 24 G N 0.073 108.799 108.800 -0.123 0.000 2.418 24 G HA2 -0.161 3.807 3.960 0.013 0.000 0.217 24 G HA3 -0.161 3.807 3.960 0.013 0.000 0.217 24 G C 1.608 176.625 174.900 0.194 0.000 1.158 24 G CA 0.966 46.014 45.100 -0.088 0.000 0.771 24 G HN 0.590 nan 8.290 nan 0.000 0.545 25 G N 0.391 109.245 108.800 0.089 0.000 2.403 25 G HA2 -0.080 3.888 3.960 0.013 0.000 0.216 25 G HA3 -0.080 3.888 3.960 0.013 0.000 0.216 25 G C 1.591 176.550 174.900 0.098 0.000 1.154 25 G CA 1.249 46.417 45.100 0.113 0.000 0.784 25 G HN 0.485 nan 8.290 nan 0.000 0.538 26 E N 1.206 121.443 120.200 0.062 0.000 2.051 26 E HA -0.002 4.356 4.350 0.013 0.000 0.192 26 E C 2.679 179.323 176.600 0.073 0.000 0.991 26 E CA 1.604 58.032 56.400 0.047 0.000 0.799 26 E CB -0.592 29.118 29.700 0.017 0.000 0.748 26 E HN 0.257 nan 8.360 nan 0.000 0.449 27 A N 0.385 123.283 122.820 0.131 0.000 1.877 27 A HA -0.120 4.208 4.320 0.013 0.000 0.216 27 A C 2.238 179.886 177.584 0.106 0.000 1.186 27 A CA 1.541 53.673 52.037 0.158 0.000 0.620 27 A CB -0.875 18.319 19.000 0.323 0.000 0.822 27 A HN 0.387 nan 8.150 nan 0.000 0.443 28 L N 0.117 121.437 121.223 0.161 0.000 2.046 28 L HA -0.015 4.333 4.340 0.013 0.000 0.208 28 L C 2.398 179.252 176.870 -0.026 0.000 1.077 28 L CA 2.261 57.109 54.840 0.014 0.000 0.747 28 L CB -1.015 41.105 42.059 0.103 0.000 0.896 28 L HN 0.310 nan 8.230 nan 0.000 0.432 29 G N -0.910 107.900 108.800 0.016 0.000 2.421 29 G HA2 -0.263 3.705 3.960 0.013 0.000 0.216 29 G HA3 -0.263 3.705 3.960 0.013 0.000 0.216 29 G C 1.765 176.644 174.900 -0.034 0.000 1.171 29 G CA 0.730 45.824 45.100 -0.010 0.000 0.775 29 G HN 0.375 nan 8.290 nan 0.000 0.543 30 R N -0.599 119.886 120.500 -0.025 0.000 2.120 30 R HA 0.026 4.374 4.340 0.013 0.000 0.234 30 R C 2.453 178.706 176.300 -0.078 0.000 1.123 30 R CA 0.870 56.937 56.100 -0.056 0.000 0.975 30 R CB -0.396 29.881 30.300 -0.039 0.000 0.866 30 R HN 0.380 nan 8.270 nan 0.000 0.446 31 L N 1.069 122.268 121.223 -0.040 0.000 1.994 31 L HA -0.159 4.189 4.340 0.013 0.000 0.208 31 L C 1.878 178.707 176.870 -0.068 0.000 1.071 31 L CA 1.738 56.576 54.840 -0.005 0.000 0.745 31 L CB -0.362 41.676 42.059 -0.034 0.000 0.892 31 L HN 0.120 nan 8.230 nan 0.000 0.431 32 L N -1.586 119.587 121.223 -0.084 0.000 2.191 32 L HA -0.182 4.166 4.340 0.013 0.000 0.212 32 L C 2.288 179.088 176.870 -0.117 0.000 1.103 32 L CA 0.752 55.539 54.840 -0.089 0.000 0.769 32 L CB -0.587 41.429 42.059 -0.072 0.000 0.908 32 L HN 0.183 nan 8.230 nan 0.000 0.438 33 V N -1.264 118.573 119.914 -0.129 0.000 2.426 33 V HA -0.124 4.004 4.120 0.013 0.000 0.242 33 V C 2.244 178.202 176.094 -0.226 0.000 1.036 33 V CA 0.985 63.201 62.300 -0.140 0.000 1.044 33 V CB 0.358 32.114 31.823 -0.111 0.000 0.688 33 V HN 0.148 nan 8.190 nan 0.000 0.462 34 V N -1.419 118.289 119.914 -0.343 0.000 2.591 34 V HA -0.080 4.048 4.120 0.013 0.000 0.249 34 V C 0.697 176.269 176.094 -0.871 0.000 1.053 34 V CA 1.211 63.152 62.300 -0.597 0.000 1.068 34 V CB -0.554 30.812 31.823 -0.761 0.000 0.689 34 V HN 0.599 nan 8.190 nan 0.000 0.462 35 Y N -0.863 119.174 120.300 -0.438 0.000 2.837 35 Y HA 0.403 4.961 4.550 0.012 0.000 0.356 35 Y C -1.860 173.507 175.900 -0.889 0.000 1.035 35 Y CA -3.061 54.437 58.100 -1.004 0.000 1.165 35 Y CB 0.424 38.214 38.460 -1.116 0.000 1.147 35 Y HN 0.151 nan 8.280 nan 0.000 0.628 36 P HA -0.224 nan 4.420 nan 0.000 0.217 36 P C 1.271 178.533 177.300 -0.063 0.000 1.148 36 P CA 2.064 65.080 63.100 -0.141 0.000 0.834 36 P CB -0.052 31.651 31.700 0.004 0.000 0.783 37 W N -0.290 121.033 121.300 0.037 0.000 2.468 37 W HA -0.078 4.590 4.660 0.012 0.000 0.262 37 W C 1.411 177.901 176.519 -0.048 0.000 1.241 37 W CA 1.405 58.738 57.345 -0.019 0.000 1.232 37 W CB -2.430 27.017 29.460 -0.022 0.000 1.124 37 W HN -0.054 nan 8.180 nan 0.000 0.597 38 T N -1.953 112.465 114.554 -0.227 0.000 3.072 38 T HA -0.094 4.264 4.350 0.013 0.000 0.266 38 T C 1.488 176.236 174.700 0.079 0.000 1.127 38 T CA 1.167 63.250 62.100 -0.029 0.000 1.107 38 T CB -0.444 68.397 68.868 -0.046 0.000 0.910 38 T HN 0.456 nan 8.240 nan 0.000 0.513 39 Q N 1.019 120.833 119.800 0.023 0.000 2.437 39 Q HA -0.036 4.312 4.340 0.013 0.000 0.210 39 Q C 2.497 178.462 176.000 -0.058 0.000 0.972 39 Q CA 0.710 56.559 55.803 0.077 0.000 0.903 39 Q CB -0.230 28.529 28.738 0.035 0.000 0.967 39 Q HN 0.743 nan 8.270 nan 0.000 0.486 40 R N -0.226 120.131 120.500 -0.237 0.000 2.200 40 R HA -0.137 4.211 4.340 0.013 0.000 0.234 40 R C 0.725 176.697 176.300 -0.546 0.000 1.127 40 R CA 1.315 57.168 56.100 -0.411 0.000 0.989 40 R CB -0.279 29.687 30.300 -0.557 0.000 0.869 40 R HN 0.176 nan 8.270 nan 0.000 0.459 41 F N -0.436 119.267 119.950 -0.411 0.000 2.727 41 F HA 0.275 4.809 4.527 0.011 0.000 0.302 41 F C 0.252 175.358 175.800 -1.156 0.000 1.097 41 F CA -0.244 57.287 58.000 -0.781 0.000 1.330 41 F CB 0.392 38.750 39.000 -1.071 0.000 1.084 41 F HN -0.116 nan 8.300 nan 0.000 0.578 42 F N -0.612 119.216 119.950 -0.204 0.000 2.841 42 F HA 0.285 4.819 4.527 0.012 0.000 0.358 42 F C 1.397 177.061 175.800 -0.227 0.000 1.261 42 F CA -0.764 56.938 58.000 -0.497 0.000 1.233 42 F CB -0.267 38.221 39.000 -0.853 0.000 1.008 42 F HN -0.169 nan 8.300 nan 0.000 0.507 43 E N 0.219 120.411 120.200 -0.014 0.000 2.209 43 E HA -0.165 4.193 4.350 0.013 0.000 0.196 43 E C 2.076 178.750 176.600 0.124 0.000 0.993 43 E CA 1.571 57.998 56.400 0.045 0.000 0.819 43 E CB -0.147 29.555 29.700 0.005 0.000 0.745 43 E HN 0.429 nan 8.360 nan 0.000 0.477 44 S N -0.275 115.533 115.700 0.180 0.000 2.607 44 S HA 0.007 4.485 4.470 0.013 0.000 0.224 44 S C 1.401 176.248 174.600 0.411 0.000 0.969 44 S CA -0.064 58.288 58.200 0.253 0.000 0.927 44 S CB -0.269 63.072 63.200 0.237 0.000 0.772 44 S HN 0.008 nan 8.310 nan 0.000 0.533 45 F N 2.609 122.621 119.950 0.104 0.000 2.710 45 F HA 0.397 4.930 4.527 0.010 0.000 0.298 45 F C 1.950 177.783 175.800 0.055 0.000 1.137 45 F CA -0.331 57.720 58.000 0.085 0.000 1.444 45 F CB -0.564 38.495 39.000 0.097 0.000 1.111 45 F HN 0.496 nan 8.300 nan 0.000 0.580 46 G N 0.072 109.009 108.800 0.228 0.000 2.578 46 G HA2 -0.260 3.708 3.960 0.013 0.000 0.232 46 G HA3 -0.260 3.708 3.960 0.013 0.000 0.232 46 G C -0.783 174.182 174.900 0.108 0.000 1.176 46 G CA -0.279 44.899 45.100 0.130 0.000 0.968 46 G HN 0.204 nan 8.290 nan 0.000 0.583 47 D N 1.238 121.686 120.400 0.079 0.000 2.339 47 D HA 0.537 5.185 4.640 0.013 0.000 0.256 47 D C 1.117 177.455 176.300 0.064 0.000 1.214 47 D CA 0.102 54.138 54.000 0.059 0.000 0.877 47 D CB 0.234 41.058 40.800 0.040 0.000 1.111 47 D HN 0.474 nan 8.370 nan 0.000 0.478 48 L N 3.011 124.267 121.223 0.056 0.000 3.358 48 L HA 0.096 4.444 4.340 0.013 0.000 0.301 48 L C 1.836 178.721 176.870 0.025 0.000 1.276 48 L CA -0.167 54.701 54.840 0.046 0.000 1.028 48 L CB 0.213 42.307 42.059 0.059 0.000 1.421 48 L HN 0.383 nan 8.230 nan 0.000 0.604 49 S N -0.959 114.754 115.700 0.022 0.000 2.382 49 S HA -0.072 4.405 4.470 0.013 0.000 0.228 49 S C 1.114 175.716 174.600 0.004 0.000 1.027 49 S CA 1.157 59.365 58.200 0.013 0.000 0.991 49 S CB -0.525 62.683 63.200 0.014 0.000 0.823 49 S HN 0.500 nan 8.310 nan 0.000 0.469 50 T N -2.664 111.892 114.554 0.003 0.000 2.930 50 T HA 0.603 4.961 4.350 0.013 0.000 0.290 50 T C -2.656 172.038 174.700 -0.009 0.000 1.052 50 T CA -2.025 60.073 62.100 -0.005 0.000 1.017 50 T CB 1.645 70.511 68.868 -0.003 0.000 1.137 50 T HN -0.187 nan 8.240 nan 0.000 0.511 51 P HA -0.076 nan 4.420 nan 0.000 0.215 51 P C 1.106 178.398 177.300 -0.013 0.000 1.157 51 P CA 1.056 64.142 63.100 -0.023 0.000 0.868 51 P CB 0.042 31.724 31.700 -0.031 0.000 0.788 52 D N -0.533 119.862 120.400 -0.010 0.000 2.117 52 D HA -0.148 4.499 4.640 0.013 0.000 0.197 52 D C 1.976 178.277 176.300 0.001 0.000 0.987 52 D CA 1.646 55.643 54.000 -0.005 0.000 0.829 52 D CB -0.585 40.212 40.800 -0.005 0.000 0.961 52 D HN 0.088 nan 8.370 nan 0.000 0.460 53 A N 0.922 123.744 122.820 0.004 0.000 1.902 53 A HA -0.125 4.203 4.320 0.013 0.000 0.217 53 A C 2.588 180.183 177.584 0.018 0.000 1.181 53 A CA 1.159 53.203 52.037 0.012 0.000 0.623 53 A CB -0.671 18.338 19.000 0.015 0.000 0.818 53 A HN 0.138 nan 8.150 nan 0.000 0.443 54 V N -0.089 119.833 119.914 0.013 0.000 2.323 54 V HA -0.231 3.897 4.120 0.013 0.000 0.244 54 V C 2.595 178.699 176.094 0.016 0.000 1.041 54 V CA 1.863 64.174 62.300 0.017 0.000 1.025 54 V CB -0.640 31.182 31.823 -0.002 0.000 0.656 54 V HN 0.495 nan 8.190 nan 0.000 0.451 55 M N 0.551 120.155 119.600 0.007 0.000 2.296 55 M HA 0.029 4.516 4.480 0.013 0.000 0.265 55 M C 1.938 178.245 176.300 0.011 0.000 1.064 55 M CA 1.634 56.939 55.300 0.008 0.000 1.109 55 M CB -1.418 31.183 32.600 0.002 0.000 1.396 55 M HN 0.426 nan 8.290 nan 0.000 0.430 56 G N 0.191 108.997 108.800 0.009 0.000 3.337 56 G HA2 -0.028 3.940 3.960 0.013 0.000 0.246 56 G HA3 -0.028 3.940 3.960 0.013 0.000 0.246 56 G C 0.357 175.261 174.900 0.008 0.000 1.131 56 G CA -0.311 44.792 45.100 0.006 0.000 0.773 56 G HN 0.360 nan 8.290 nan 0.000 0.544 57 N N 1.480 120.189 118.700 0.016 0.000 2.430 57 N HA 0.134 4.882 4.740 0.013 0.000 0.265 57 N C -1.079 174.428 175.510 -0.006 0.000 1.100 57 N CA -1.592 51.467 53.050 0.016 0.000 0.961 57 N CB 2.431 40.947 38.487 0.049 0.000 1.075 57 N HN -0.057 nan 8.380 nan 0.000 0.478 58 P HA -0.152 nan 4.420 nan 0.000 0.216 58 P C 0.728 177.965 177.300 -0.104 0.000 1.150 58 P CA 1.338 64.408 63.100 -0.050 0.000 0.837 58 P CB 0.522 32.194 31.700 -0.048 0.000 0.786 59 K N -0.307 119.970 120.400 -0.205 0.000 2.097 59 K HA -0.039 4.289 4.320 0.013 0.000 0.205 59 K C 2.174 178.551 176.600 -0.372 0.000 1.050 59 K CA 0.954 56.944 56.287 -0.494 0.000 0.938 59 K CB -0.518 31.374 32.500 -1.012 0.000 0.718 59 K HN 0.010 nan 8.250 nan 0.000 0.442 60 V N 1.930 121.811 119.914 -0.056 0.000 2.343 60 V HA -0.252 3.876 4.120 0.013 0.000 0.247 60 V C 2.032 178.207 176.094 0.136 0.000 1.051 60 V CA 1.709 64.111 62.300 0.169 0.000 1.036 60 V CB -0.344 31.557 31.823 0.130 0.000 0.654 60 V HN 0.297 nan 8.190 nan 0.000 0.451 61 K N 0.274 120.709 120.400 0.058 0.000 2.057 61 K HA -0.088 4.240 4.320 0.013 0.000 0.206 61 K C 2.351 178.988 176.600 0.061 0.000 1.050 61 K CA 1.403 57.722 56.287 0.053 0.000 0.935 61 K CB -0.431 32.079 32.500 0.017 0.000 0.715 61 K HN 0.457 nan 8.250 nan 0.000 0.439 62 A N 1.227 124.068 122.820 0.035 0.000 1.865 62 A HA -0.248 4.080 4.320 0.013 0.000 0.217 62 A C 2.004 179.670 177.584 0.137 0.000 1.191 62 A CA 1.967 54.033 52.037 0.048 0.000 0.623 62 A CB -0.876 18.124 19.000 -0.001 0.000 0.826 62 A HN 0.378 nan 8.150 nan 0.000 0.444 63 H N -0.276 118.862 119.070 0.112 0.000 2.421 63 H HA -0.009 4.555 4.556 0.013 0.000 0.298 63 H C 2.133 177.674 175.328 0.354 0.000 1.087 63 H CA 1.520 57.729 56.048 0.269 0.000 1.330 63 H CB -0.607 29.402 29.762 0.411 0.000 1.388 63 H HN 0.358 nan 8.280 nan 0.000 0.526 64 G N 0.592 109.556 108.800 0.274 0.000 2.491 64 G HA2 -0.326 3.642 3.960 0.013 0.000 0.218 64 G HA3 -0.326 3.642 3.960 0.013 0.000 0.218 64 G C 1.578 176.429 174.900 -0.081 0.000 1.180 64 G CA 1.106 46.349 45.100 0.238 0.000 0.774 64 G HN 0.451 nan 8.290 nan 0.000 0.562 65 K N 0.303 120.674 120.400 -0.048 0.000 2.147 65 K HA -0.009 4.319 4.320 0.013 0.000 0.205 65 K C 2.355 178.891 176.600 -0.107 0.000 1.049 65 K CA 1.093 57.322 56.287 -0.097 0.000 0.936 65 K CB -0.076 32.405 32.500 -0.032 0.000 0.722 65 K HN 0.285 nan 8.250 nan 0.000 0.446 66 K N 1.120 121.490 120.400 -0.049 0.000 1.984 66 K HA -0.144 4.184 4.320 0.013 0.000 0.209 66 K C 2.253 178.856 176.600 0.006 0.000 1.046 66 K CA 1.614 57.904 56.287 0.005 0.000 0.934 66 K CB -0.166 32.380 32.500 0.076 0.000 0.717 66 K HN 0.402 nan 8.250 nan 0.000 0.438 67 W N 1.044 122.262 121.300 -0.137 0.000 2.381 67 W HA -0.174 4.493 4.660 0.011 0.000 0.301 67 W C 1.442 178.026 176.519 0.107 0.000 1.205 67 W CA 0.184 57.517 57.345 -0.020 0.000 1.285 67 W CB -0.999 28.413 29.460 -0.080 0.000 1.133 67 W HN 0.097 nan 8.180 nan 0.000 0.521 68 L N 2.860 123.338 121.223 -1.242 0.000 2.191 68 L HA 0.082 4.429 4.340 0.013 0.000 0.212 68 L C 2.689 179.465 176.870 -0.156 0.000 1.103 68 L CA 2.501 56.748 54.840 -0.989 0.000 0.769 68 L CB -1.238 40.183 42.059 -1.063 0.000 0.908 68 L HN 0.094 nan 8.230 nan 0.000 0.438 69 G N -1.264 107.472 108.800 -0.107 0.000 2.418 69 G HA2 -0.240 3.728 3.960 0.013 0.000 0.217 69 G HA3 -0.240 3.728 3.960 0.013 0.000 0.217 69 G C 1.609 176.577 174.900 0.114 0.000 1.158 69 G CA 0.690 45.815 45.100 0.042 0.000 0.771 69 G HN 0.566 nan 8.290 nan 0.000 0.545 70 A N 0.342 123.252 122.820 0.150 0.000 1.930 70 A HA 0.095 4.423 4.320 0.013 0.000 0.217 70 A C 2.156 179.941 177.584 0.336 0.000 1.175 70 A CA 1.493 53.675 52.037 0.241 0.000 0.627 70 A CB -0.544 18.651 19.000 0.324 0.000 0.815 70 A HN 0.400 nan 8.150 nan 0.000 0.443 71 F N 0.822 120.864 119.950 0.153 0.000 2.126 71 F HA -0.163 4.371 4.527 0.012 0.000 0.299 71 F C 2.685 178.492 175.800 0.012 0.000 1.096 71 F CA 1.815 59.881 58.000 0.109 0.000 1.255 71 F CB -0.410 38.584 39.000 -0.011 0.000 0.997 71 F HN 0.234 nan 8.300 nan 0.000 0.479 72 S N -0.004 115.768 115.700 0.120 0.000 2.356 72 S HA -0.213 4.265 4.470 0.013 0.000 0.223 72 S C 1.797 176.344 174.600 -0.088 0.000 1.032 72 S CA 1.793 59.999 58.200 0.009 0.000 1.005 72 S CB -0.635 62.783 63.200 0.364 0.000 0.867 72 S HN 0.501 nan 8.310 nan 0.000 0.449 73 D N 0.543 120.947 120.400 0.007 0.000 2.263 73 D HA -0.021 4.626 4.640 0.013 0.000 0.208 73 D C 1.943 178.229 176.300 -0.023 0.000 0.971 73 D CA 1.029 55.031 54.000 0.004 0.000 0.867 73 D CB -0.766 40.038 40.800 0.007 0.000 0.929 73 D HN 0.567 nan 8.370 nan 0.000 0.492 74 G N 0.867 109.614 108.800 -0.088 0.000 2.422 74 G HA2 -0.157 3.811 3.960 0.013 0.000 0.218 74 G HA3 -0.157 3.811 3.960 0.013 0.000 0.218 74 G C 1.714 176.505 174.900 -0.180 0.000 1.140 74 G CA -0.003 45.035 45.100 -0.103 0.000 0.775 74 G HN 0.262 nan 8.290 nan 0.000 0.545 75 L N 0.610 121.612 121.223 -0.368 0.000 2.362 75 L HA 0.031 4.379 4.340 0.013 0.000 0.219 75 L C 2.973 179.682 176.870 -0.268 0.000 1.134 75 L CA 0.617 55.213 54.840 -0.408 0.000 0.807 75 L CB -0.155 41.540 42.059 -0.606 0.000 0.927 75 L HN 0.306 nan 8.230 nan 0.000 0.447 76 A N -1.435 121.257 122.820 -0.212 0.000 2.251 76 A HA -0.023 4.305 4.320 0.013 0.000 0.209 76 A C 0.511 177.747 177.584 -0.579 0.000 1.187 76 A CA 0.385 52.227 52.037 -0.326 0.000 0.823 76 A CB -0.486 18.333 19.000 -0.302 0.000 0.846 76 A HN 0.488 nan 8.150 nan 0.000 0.486 77 H N -0.792 118.172 119.070 -0.176 0.000 2.676 77 H HA 0.283 4.848 4.556 0.014 0.000 0.238 77 H C 0.737 175.978 175.328 -0.145 0.000 1.276 77 H CA -0.625 55.328 56.048 -0.158 0.000 0.983 77 H CB 0.365 30.015 29.762 -0.186 0.000 2.000 77 H HN 0.103 nan 8.280 nan 0.000 0.584 78 L N 0.459 121.626 121.223 -0.094 0.000 2.349 78 L HA -0.141 4.206 4.340 0.013 0.000 0.220 78 L C 1.118 177.949 176.870 -0.065 0.000 1.130 78 L CA 1.481 56.265 54.840 -0.094 0.000 0.791 78 L CB -0.304 41.672 42.059 -0.138 0.000 0.918 78 L HN 0.536 nan 8.230 nan 0.000 0.444 79 D N -0.550 119.816 120.400 -0.057 0.000 2.317 79 D HA -0.075 4.573 4.640 0.013 0.000 0.211 79 D C 0.678 176.964 176.300 -0.023 0.000 0.966 79 D CA 0.579 54.554 54.000 -0.042 0.000 0.876 79 D CB 0.192 40.965 40.800 -0.045 0.000 0.927 79 D HN 0.267 nan 8.370 nan 0.000 0.519 80 N N 0.215 118.907 118.700 -0.014 0.000 2.732 80 N HA 0.103 4.850 4.740 0.013 0.000 0.235 80 N C 0.591 176.080 175.510 -0.036 0.000 1.466 80 N CA -0.062 52.973 53.050 -0.025 0.000 0.751 80 N CB 0.289 38.759 38.487 -0.028 0.000 1.317 80 N HN -0.176 nan 8.380 nan 0.000 0.525 81 L N 0.642 121.862 121.223 -0.006 0.000 2.072 81 L HA -0.016 4.331 4.340 0.013 0.000 0.205 81 L C 2.143 179.067 176.870 0.090 0.000 1.079 81 L CA 0.785 55.670 54.840 0.074 0.000 0.752 81 L CB -0.194 41.932 42.059 0.112 0.000 0.906 81 L HN 0.402 nan 8.230 nan 0.000 0.436 82 K N 0.361 120.757 120.400 -0.007 0.000 1.991 82 K HA -0.156 4.172 4.320 0.013 0.000 0.212 82 K C 2.118 178.709 176.600 -0.014 0.000 1.049 82 K CA 1.690 57.945 56.287 -0.053 0.000 0.932 82 K CB -0.752 31.607 32.500 -0.235 0.000 0.717 82 K HN 0.389 nan 8.250 nan 0.000 0.441 83 G N 0.851 109.619 108.800 -0.053 0.000 2.440 83 G HA2 -0.249 3.719 3.960 0.013 0.000 0.218 83 G HA3 -0.249 3.719 3.960 0.013 0.000 0.218 83 G C 1.534 176.358 174.900 -0.127 0.000 1.154 83 G CA 1.430 46.493 45.100 -0.063 0.000 0.767 83 G HN 0.259 nan 8.290 nan 0.000 0.552 84 T N 0.619 115.038 114.554 -0.226 0.000 2.821 84 T HA -0.028 4.329 4.350 0.013 0.000 0.267 84 T C 1.485 175.856 174.700 -0.548 0.000 1.046 84 T CA 0.799 62.612 62.100 -0.479 0.000 1.139 84 T CB -0.222 68.219 68.868 -0.711 0.000 0.871 84 T HN 0.248 nan 8.240 nan 0.000 0.454 85 F N 0.517 120.422 119.950 -0.076 0.000 2.641 85 F HA 0.556 5.090 4.527 0.012 0.000 0.302 85 F C 1.942 177.742 175.800 -0.001 0.000 1.098 85 F CA -0.903 57.069 58.000 -0.047 0.000 1.318 85 F CB -0.550 38.406 39.000 -0.072 0.000 1.035 85 F HN 0.062 nan 8.300 nan 0.000 0.551 86 A N 0.163 123.056 122.820 0.121 0.000 1.873 86 A HA -0.239 4.089 4.320 0.013 0.000 0.218 86 A C 2.339 179.994 177.584 0.118 0.000 1.193 86 A CA 2.747 54.860 52.037 0.127 0.000 0.629 86 A CB -1.183 17.865 19.000 0.080 0.000 0.826 86 A HN 0.318 nan 8.150 nan 0.000 0.447 87 T N 0.424 115.029 114.554 0.084 0.000 2.708 87 T HA -0.098 4.260 4.350 0.013 0.000 0.266 87 T C 1.816 176.595 174.700 0.132 0.000 1.037 87 T CA 1.522 63.671 62.100 0.082 0.000 1.146 87 T CB -0.422 68.477 68.868 0.051 0.000 0.865 87 T HN 0.361 nan 8.240 nan 0.000 0.435 88 L N 0.905 122.241 121.223 0.188 0.000 2.131 88 L HA -0.098 4.250 4.340 0.013 0.000 0.210 88 L C 2.869 179.923 176.870 0.308 0.000 1.092 88 L CA 0.951 55.961 54.840 0.282 0.000 0.759 88 L CB -0.572 41.692 42.059 0.341 0.000 0.903 88 L HN 0.293 nan 8.230 nan 0.000 0.435 89 S N -0.073 115.756 115.700 0.215 0.000 2.356 89 S HA -0.207 4.271 4.470 0.013 0.000 0.223 89 S C 1.834 176.533 174.600 0.165 0.000 1.032 89 S CA 1.461 59.794 58.200 0.221 0.000 1.005 89 S CB -0.080 63.257 63.200 0.229 0.000 0.867 89 S HN 0.450 nan 8.310 nan 0.000 0.449 90 E N 0.269 120.536 120.200 0.111 0.000 2.077 90 E HA -0.155 4.202 4.350 0.013 0.000 0.193 90 E C 2.071 178.671 176.600 0.001 0.000 0.989 90 E CA 1.284 57.706 56.400 0.038 0.000 0.800 90 E CB -0.284 29.445 29.700 0.047 0.000 0.746 90 E HN 0.412 nan 8.360 nan 0.000 0.452 91 L N 0.619 121.878 121.223 0.059 0.000 1.994 91 L HA -0.182 4.166 4.340 0.013 0.000 0.208 91 L C 1.969 178.804 176.870 -0.058 0.000 1.071 91 L CA 2.023 56.865 54.840 0.004 0.000 0.745 91 L CB -0.454 41.629 42.059 0.040 0.000 0.892 91 L HN 0.080 nan 8.230 nan 0.000 0.431 92 H N -2.107 116.966 119.070 0.005 0.000 2.456 92 H HA -0.157 4.409 4.556 0.016 0.000 0.296 92 H C 2.303 177.560 175.328 -0.118 0.000 1.079 92 H CA 1.578 57.654 56.048 0.047 0.000 1.322 92 H CB -0.498 29.474 29.762 0.351 0.000 1.388 92 H HN 0.562 nan 8.280 nan 0.000 0.538 93 C N 0.182 119.296 119.300 -0.310 0.000 2.631 93 C HA -0.060 4.408 4.460 0.013 0.000 0.283 93 C C 2.259 177.040 174.990 -0.348 0.000 1.295 93 C CA 0.724 59.321 59.018 -0.702 0.000 1.697 93 C CB -0.385 26.582 27.740 -1.287 0.000 2.128 93 C HN 0.526 nan 8.230 nan 0.000 0.503 94 D N 0.525 120.778 120.400 -0.245 0.000 2.178 94 D HA -0.060 4.588 4.640 0.013 0.000 0.202 94 D C 2.052 178.195 176.300 -0.262 0.000 0.974 94 D CA 1.118 55.039 54.000 -0.131 0.000 0.841 94 D CB -0.263 40.532 40.800 -0.008 0.000 0.953 94 D HN 0.518 nan 8.370 nan 0.000 0.478 95 K N -0.066 120.123 120.400 -0.351 0.000 2.329 95 K HA 0.227 4.555 4.320 0.013 0.000 0.198 95 K C 2.207 178.435 176.600 -0.619 0.000 1.085 95 K CA 0.069 56.116 56.287 -0.400 0.000 0.961 95 K CB 0.222 32.612 32.500 -0.184 0.000 0.971 95 K HN 0.169 nan 8.250 nan 0.000 0.502 96 L N 0.324 121.236 121.223 -0.519 0.000 2.416 96 L HA 0.103 4.451 4.340 0.013 0.000 0.216 96 L C -0.224 176.489 176.870 -0.262 0.000 1.098 96 L CA 0.135 54.753 54.840 -0.370 0.000 0.840 96 L CB -0.466 41.395 42.059 -0.330 0.000 0.981 96 L HN 0.308 nan 8.230 nan 0.000 0.462 97 H N -0.904 118.157 119.070 -0.015 0.000 2.770 97 H HA -0.102 4.461 4.556 0.011 0.000 0.309 97 H C -0.242 175.153 175.328 0.113 0.000 1.206 97 H CA 0.130 56.209 56.048 0.052 0.000 1.147 97 H CB -2.237 27.569 29.762 0.072 0.000 1.422 97 H HN 0.065 nan 8.280 nan 0.000 0.420 98 V N 1.535 121.481 119.914 0.054 0.000 2.432 98 V HA 0.024 4.152 4.120 0.013 0.000 0.271 98 V C 1.087 177.173 176.094 -0.014 0.000 1.046 98 V CA -0.482 61.685 62.300 -0.222 0.000 0.945 98 V CB 1.660 33.212 31.823 -0.453 0.000 0.992 98 V HN 0.285 nan 8.190 nan 0.000 0.471 99 D N 7.542 127.964 120.400 0.036 0.000 2.472 99 D HA 0.063 4.711 4.640 0.013 0.000 0.248 99 D C -1.474 174.594 176.300 -0.386 0.000 1.174 99 D CA -1.598 52.370 54.000 -0.053 0.000 0.883 99 D CB 1.748 42.574 40.800 0.044 0.000 1.149 99 D HN 0.245 nan 8.370 nan 0.000 0.488 100 P HA -0.173 nan 4.420 nan 0.000 0.218 100 P C 0.975 178.024 177.300 -0.420 0.000 1.146 100 P CA 0.926 63.649 63.100 -0.628 0.000 0.813 100 P CB 0.287 31.713 31.700 -0.456 0.000 0.778 101 E N -0.022 120.022 120.200 -0.260 0.000 2.160 101 E HA -0.213 4.145 4.350 0.013 0.000 0.195 101 E C 1.725 178.221 176.600 -0.173 0.000 0.991 101 E CA 1.388 57.700 56.400 -0.146 0.000 0.810 101 E CB -0.999 28.655 29.700 -0.076 0.000 0.742 101 E HN 0.184 nan 8.360 nan 0.000 0.466 102 N N -0.375 118.155 118.700 -0.283 0.000 2.223 102 N HA -0.153 4.595 4.740 0.013 0.000 0.185 102 N C 1.452 176.820 175.510 -0.236 0.000 1.016 102 N CA 1.143 54.036 53.050 -0.261 0.000 0.863 102 N CB -0.345 37.968 38.487 -0.290 0.000 0.983 102 N HN 0.246 nan 8.380 nan 0.000 0.429 103 F N 1.635 121.510 119.950 -0.125 0.000 2.171 103 F HA -0.021 4.513 4.527 0.011 0.000 0.300 103 F C 2.405 178.137 175.800 -0.114 0.000 1.090 103 F CA 0.694 58.605 58.000 -0.147 0.000 1.293 103 F CB -0.580 38.325 39.000 -0.158 0.000 1.013 103 F HN -0.032 nan 8.300 nan 0.000 0.486 104 R N 0.153 120.691 120.500 0.064 0.000 2.075 104 R HA -0.068 4.279 4.340 0.013 0.000 0.232 104 R C 2.219 178.502 176.300 -0.027 0.000 1.126 104 R CA 1.142 57.256 56.100 0.024 0.000 0.963 104 R CB -0.695 29.608 30.300 0.005 0.000 0.858 104 R HN 0.302 nan 8.270 nan 0.000 0.435 105 L N 0.445 121.604 121.223 -0.106 0.000 2.046 105 L HA -0.180 4.168 4.340 0.013 0.000 0.208 105 L C 2.366 179.177 176.870 -0.099 0.000 1.077 105 L CA 0.717 55.433 54.840 -0.207 0.000 0.747 105 L CB -0.418 41.390 42.059 -0.419 0.000 0.896 105 L HN 0.177 nan 8.230 nan 0.000 0.432 106 L N 0.250 121.416 121.223 -0.095 0.000 2.141 106 L HA -0.027 4.321 4.340 0.013 0.000 0.209 106 L C 2.323 179.163 176.870 -0.050 0.000 1.094 106 L CA 1.891 56.658 54.840 -0.122 0.000 0.763 106 L CB -0.997 40.897 42.059 -0.275 0.000 0.908 106 L HN 0.115 nan 8.230 nan 0.000 0.437 107 G N -0.698 108.103 108.800 0.001 0.000 2.418 107 G HA2 -0.288 3.680 3.960 0.013 0.000 0.217 107 G HA3 -0.288 3.680 3.960 0.013 0.000 0.217 107 G C 1.433 176.389 174.900 0.093 0.000 1.158 107 G CA 0.766 45.904 45.100 0.064 0.000 0.771 107 G HN 0.441 nan 8.290 nan 0.000 0.545 108 N N 0.324 119.071 118.700 0.078 0.000 2.216 108 N HA -0.071 4.676 4.740 0.013 0.000 0.183 108 N C 2.330 177.906 175.510 0.110 0.000 1.017 108 N CA 0.917 54.031 53.050 0.105 0.000 0.861 108 N CB -0.368 38.177 38.487 0.096 0.000 0.986 108 N HN 0.193 nan 8.380 nan 0.000 0.428 109 V N 1.509 121.483 119.914 0.100 0.000 2.358 109 V HA -0.157 3.971 4.120 0.013 0.000 0.246 109 V C 2.366 178.504 176.094 0.073 0.000 1.047 109 V CA 0.888 63.244 62.300 0.092 0.000 1.035 109 V CB -0.524 31.352 31.823 0.089 0.000 0.658 109 V HN 0.182 nan 8.190 nan 0.000 0.452 110 L N 0.179 121.454 121.223 0.086 0.000 2.042 110 L HA -0.139 4.208 4.340 0.013 0.000 0.210 110 L C 2.354 179.257 176.870 0.055 0.000 1.076 110 L CA 1.916 56.815 54.840 0.099 0.000 0.749 110 L CB -0.570 41.561 42.059 0.119 0.000 0.893 110 L HN 0.138 nan 8.230 nan 0.000 0.432 111 V N -1.332 118.641 119.914 0.098 0.000 2.407 111 V HA -0.338 3.790 4.120 0.013 0.000 0.248 111 V C 2.628 178.713 176.094 -0.015 0.000 1.055 111 V CA 1.805 64.172 62.300 0.113 0.000 1.049 111 V CB -0.783 31.193 31.823 0.255 0.000 0.662 111 V HN 0.641 nan 8.190 nan 0.000 0.455 112 C N -0.658 118.657 119.300 0.026 0.000 2.425 112 C HA -0.093 4.375 4.460 0.013 0.000 0.277 112 C C 2.730 177.692 174.990 -0.046 0.000 1.280 112 C CA 0.827 59.844 59.018 -0.001 0.000 1.744 112 C CB -0.789 26.962 27.740 0.017 0.000 1.989 112 C HN 0.454 nan 8.230 nan 0.000 0.491 113 V N 1.032 120.922 119.914 -0.039 0.000 2.307 113 V HA -0.212 3.916 4.120 0.013 0.000 0.245 113 V C 2.328 178.346 176.094 -0.126 0.000 1.045 113 V CA 1.811 64.096 62.300 -0.026 0.000 1.024 113 V CB -0.670 31.144 31.823 -0.014 0.000 0.651 113 V HN 0.541 nan 8.190 nan 0.000 0.449 114 L N 0.228 121.291 121.223 -0.267 0.000 2.046 114 L HA -0.169 4.178 4.340 0.013 0.000 0.208 114 L C 2.738 179.246 176.870 -0.603 0.000 1.077 114 L CA 1.642 56.230 54.840 -0.419 0.000 0.747 114 L CB -0.840 40.832 42.059 -0.646 0.000 0.896 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 A N -1.084 121.258 122.820 -0.795 0.000 1.898 115 A HA -0.263 4.065 4.320 0.013 0.000 0.216 115 A C 2.245 179.793 177.584 -0.060 0.000 1.181 115 A CA 1.584 53.372 52.037 -0.416 0.000 0.620 115 A CB -0.947 18.003 19.000 -0.084 0.000 0.819 115 A HN 0.535 nan 8.150 nan 0.000 0.442 116 H N -2.258 116.717 119.070 -0.158 0.000 2.387 116 H HA -0.210 4.354 4.556 0.013 0.000 0.299 116 H C 2.136 177.367 175.328 -0.161 0.000 1.090 116 H CA 1.882 57.862 56.048 -0.113 0.000 1.332 116 H CB -0.017 29.688 29.762 -0.095 0.000 1.386 116 H HN 0.707 nan 8.280 nan 0.000 0.516 117 H N -0.831 118.013 119.070 -0.376 0.000 2.363 117 H HA -0.063 4.501 4.556 0.013 0.000 0.301 117 H C 1.315 176.252 175.328 -0.651 0.000 1.074 117 H CA 1.885 57.548 56.048 -0.640 0.000 1.354 117 H CB 0.046 29.300 29.762 -0.846 0.000 1.397 117 H HN 0.242 nan 8.280 nan 0.000 0.516 118 F N -0.321 119.597 119.950 -0.054 0.000 2.746 118 F HA 0.234 4.769 4.527 0.013 0.000 0.297 118 F C 1.943 177.752 175.800 0.014 0.000 1.113 118 F CA 0.595 58.591 58.000 -0.008 0.000 1.367 118 F CB -0.110 38.932 39.000 0.070 0.000 1.111 118 F HN 0.410 nan 8.300 nan 0.000 0.590 119 G N 1.829 110.706 108.800 0.128 0.000 2.611 119 G HA2 -0.452 3.515 3.960 0.013 0.000 0.301 119 G HA3 -0.452 3.515 3.960 0.013 0.000 0.301 119 G C 1.399 176.413 174.900 0.190 0.000 1.233 119 G CA 0.669 45.843 45.100 0.123 0.000 0.993 119 G HN 0.444 nan 8.290 nan 0.000 0.553 120 K N 0.986 121.469 120.400 0.138 0.000 2.360 120 K HA -0.045 4.283 4.320 0.013 0.000 0.201 120 K C 2.024 178.711 176.600 0.146 0.000 1.046 120 K CA 2.092 58.456 56.287 0.128 0.000 0.940 120 K CB -0.091 32.459 32.500 0.084 0.000 0.748 120 K HN 0.629 nan 8.250 nan 0.000 0.465 121 E N 0.266 120.575 120.200 0.182 0.000 2.347 121 E HA -0.104 4.254 4.350 0.013 0.000 0.196 121 E C -0.393 176.331 176.600 0.206 0.000 1.008 121 E CA 0.095 56.593 56.400 0.163 0.000 0.852 121 E CB 0.072 29.871 29.700 0.165 0.000 0.783 121 E HN 0.334 nan 8.360 nan 0.000 0.505 122 F N 2.640 122.651 119.950 0.101 0.000 2.573 122 F HA 0.107 4.641 4.527 0.013 0.000 0.349 122 F C 0.189 176.038 175.800 0.082 0.000 1.213 122 F CA -0.414 57.641 58.000 0.092 0.000 1.300 122 F CB -0.368 38.715 39.000 0.139 0.000 1.661 122 F HN -0.189 nan 8.300 nan 0.000 0.616 123 T N 1.570 116.103 114.554 -0.035 0.000 2.802 123 T HA 0.180 4.538 4.350 0.013 0.000 0.305 123 T C -1.589 173.028 174.700 -0.138 0.000 1.053 123 T CA -1.350 60.722 62.100 -0.047 0.000 1.058 123 T CB 0.997 69.850 68.868 -0.024 0.000 0.988 123 T HN 0.173 nan 8.240 nan 0.000 0.539 124 P HA -0.021 nan 4.420 nan 0.000 0.216 124 P C -1.486 175.763 177.300 -0.085 0.000 1.153 124 P CA 1.225 64.288 63.100 -0.061 0.000 0.858 124 P CB -1.044 30.648 31.700 -0.013 0.000 0.789 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.506 178.757 177.300 -0.082 0.000 1.150 125 P CA 0.989 64.056 63.100 -0.055 0.000 0.832 125 P CB -0.365 31.314 31.700 -0.035 0.000 0.787 126 V N -0.119 119.710 119.914 -0.140 0.000 2.358 126 V HA -0.254 3.873 4.120 0.013 0.000 0.246 126 V C 2.670 178.624 176.094 -0.233 0.000 1.047 126 V CA 1.780 63.987 62.300 -0.155 0.000 1.035 126 V CB -1.152 30.542 31.823 -0.214 0.000 0.658 126 V HN 0.186 nan 8.190 nan 0.000 0.452 127 Q N 0.036 119.542 119.800 -0.490 0.000 2.050 127 Q HA -0.222 4.126 4.340 0.013 0.000 0.202 127 Q C 2.307 178.295 176.000 -0.019 0.000 0.980 127 Q CA 2.008 57.577 55.803 -0.391 0.000 0.840 127 Q CB -0.287 28.283 28.738 -0.279 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.424 128 A N 0.846 123.649 122.820 -0.028 0.000 1.917 128 A HA -0.194 4.134 4.320 0.013 0.000 0.219 128 A C 2.269 179.874 177.584 0.036 0.000 1.182 128 A CA 1.923 53.972 52.037 0.020 0.000 0.633 128 A CB -0.981 18.020 19.000 0.002 0.000 0.819 128 A HN 0.578 nan 8.150 nan 0.000 0.448 129 A N -1.790 121.039 122.820 0.015 0.000 1.898 129 A HA -0.063 4.265 4.320 0.013 0.000 0.216 129 A C 2.094 179.663 177.584 -0.025 0.000 1.181 129 A CA 1.525 53.546 52.037 -0.027 0.000 0.620 129 A CB -0.743 18.211 19.000 -0.075 0.000 0.819 129 A HN 0.580 nan 8.150 nan 0.000 0.442 130 Y N 0.149 120.485 120.300 0.060 0.000 2.314 130 Y HA -0.157 4.400 4.550 0.013 0.000 0.293 130 Y C 2.792 178.786 175.900 0.156 0.000 1.129 130 Y CA 1.589 59.783 58.100 0.156 0.000 1.201 130 Y CB 0.023 38.655 38.460 0.286 0.000 0.999 130 Y HN 0.321 nan 8.280 nan 0.000 0.541 131 Q N 0.382 120.335 119.800 0.255 0.000 2.119 131 Q HA -0.178 4.170 4.340 0.013 0.000 0.201 131 Q C 1.972 178.050 176.000 0.129 0.000 0.972 131 Q CA 1.259 57.175 55.803 0.188 0.000 0.847 131 Q CB -0.207 28.615 28.738 0.139 0.000 0.903 131 Q HN 0.513 nan 8.270 nan 0.000 0.433 132 K N 0.019 120.470 120.400 0.086 0.000 2.025 132 K HA -0.081 4.247 4.320 0.013 0.000 0.207 132 K C 2.244 178.870 176.600 0.044 0.000 1.049 132 K CA 1.151 57.468 56.287 0.049 0.000 0.933 132 K CB -0.057 32.454 32.500 0.018 0.000 0.714 132 K HN -0.021 nan 8.250 nan 0.000 0.438 133 V N 1.583 121.517 119.914 0.033 0.000 2.233 133 V HA -0.258 3.870 4.120 0.013 0.000 0.247 133 V C 2.442 178.607 176.094 0.118 0.000 1.050 133 V CA 2.104 64.415 62.300 0.020 0.000 1.010 133 V CB -0.737 31.055 31.823 -0.051 0.000 0.637 133 V HN 0.253 nan 8.190 nan 0.000 0.444 134 V N -0.456 119.595 119.914 0.230 0.000 2.392 134 V HA -0.181 3.947 4.120 0.013 0.000 0.249 134 V C 2.454 178.633 176.094 0.141 0.000 1.059 134 V CA 2.025 64.480 62.300 0.258 0.000 1.051 134 V CB -1.490 30.486 31.823 0.255 0.000 0.658 134 V HN 0.410 nan 8.190 nan 0.000 0.455 135 A N 1.285 124.168 122.820 0.106 0.000 1.930 135 A HA 0.117 4.445 4.320 0.013 0.000 0.217 135 A C 2.392 180.000 177.584 0.040 0.000 1.175 135 A CA 1.754 53.832 52.037 0.068 0.000 0.627 135 A CB -1.416 17.620 19.000 0.061 0.000 0.815 135 A HN 0.695 nan 8.150 nan 0.000 0.443 136 G N -0.548 108.273 108.800 0.034 0.000 2.402 136 G HA2 -0.085 3.883 3.960 0.013 0.000 0.216 136 G HA3 -0.085 3.883 3.960 0.013 0.000 0.216 136 G C 1.475 176.365 174.900 -0.017 0.000 1.162 136 G CA 1.239 46.344 45.100 0.008 0.000 0.777 136 G HN 0.309 nan 8.290 nan 0.000 0.539 137 V N 1.452 121.352 119.914 -0.023 0.000 2.358 137 V HA -0.072 4.055 4.120 0.013 0.000 0.246 137 V C 3.295 179.259 176.094 -0.217 0.000 1.047 137 V CA 1.859 64.075 62.300 -0.141 0.000 1.035 137 V CB -0.741 31.041 31.823 -0.068 0.000 0.658 137 V HN 0.458 nan 8.190 nan 0.000 0.452 138 A N 0.579 123.343 122.820 -0.095 0.000 1.933 138 A HA -0.212 4.115 4.320 0.013 0.000 0.218 138 A C 2.072 179.620 177.584 -0.060 0.000 1.175 138 A CA 1.956 53.947 52.037 -0.077 0.000 0.628 138 A CB -0.592 18.445 19.000 0.061 0.000 0.814 138 A HN 0.605 nan 8.150 nan 0.000 0.444 139 N N 0.413 119.099 118.700 -0.023 0.000 2.216 139 N HA -0.062 4.686 4.740 0.013 0.000 0.183 139 N C 1.881 177.399 175.510 0.014 0.000 1.017 139 N CA 1.379 54.436 53.050 0.012 0.000 0.861 139 N CB -0.502 37.998 38.487 0.021 0.000 0.986 139 N HN 0.469 nan 8.380 nan 0.000 0.428 140 A N 1.277 124.075 122.820 -0.036 0.000 1.933 140 A HA -0.012 4.316 4.320 0.013 0.000 0.218 140 A C 2.310 179.897 177.584 0.004 0.000 1.175 140 A CA 0.806 52.843 52.037 0.000 0.000 0.628 140 A CB -0.609 18.420 19.000 0.048 0.000 0.814 140 A HN 0.187 nan 8.150 nan 0.000 0.444 141 L N -1.268 119.832 121.223 -0.206 0.000 2.291 141 L HA -0.061 4.287 4.340 0.013 0.000 0.214 141 L C 2.659 179.525 176.870 -0.007 0.000 1.120 141 L CA 0.786 55.427 54.840 -0.332 0.000 0.799 141 L CB -0.179 41.217 42.059 -1.105 0.000 0.925 141 L HN 0.437 nan 8.230 nan 0.000 0.446 142 A N -2.154 120.696 122.820 0.050 0.000 2.267 142 A HA -0.100 4.228 4.320 0.013 0.000 0.213 142 A C 2.023 179.759 177.584 0.252 0.000 1.192 142 A CA 0.035 52.114 52.037 0.070 0.000 0.851 142 A CB -0.657 18.308 19.000 -0.058 0.000 0.881 142 A HN 0.393 nan 8.150 nan 0.000 0.494 143 H N 0.665 119.822 119.070 0.144 0.000 2.390 143 H HA -0.088 4.475 4.556 0.013 0.000 0.298 143 H C 0.507 175.952 175.328 0.195 0.000 1.106 143 H CA 1.498 57.630 56.048 0.141 0.000 1.297 143 H CB 0.285 30.106 29.762 0.098 0.000 1.375 143 H HN 0.186 nan 8.280 nan 0.000 0.509 144 K N 0.645 121.171 120.400 0.210 0.000 2.446 144 K HA 0.031 4.358 4.320 0.013 0.000 0.203 144 K C -0.681 176.053 176.600 0.223 0.000 1.027 144 K CA -0.220 56.141 56.287 0.124 0.000 1.166 144 K CB -0.373 32.202 32.500 0.125 0.000 0.869 144 K HN 0.214 nan 8.250 nan 0.000 0.504 145 Y N 1.741 122.099 120.300 0.097 0.000 2.425 145 Y HA 0.055 4.614 4.550 0.014 0.000 0.331 145 Y C 1.148 177.111 175.900 0.104 0.000 1.157 145 Y CA -0.147 58.007 58.100 0.089 0.000 1.372 145 Y CB 0.438 38.936 38.460 0.063 0.000 1.253 145 Y HN 0.294 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.563 4.556 0.012 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496