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 1k8k_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 A N 0.789 123.611 122.820 0.003 0.000 2.307 3 A HA 0.547 4.866 4.320 -0.001 0.000 0.218 3 A C 1.832 179.426 177.584 0.018 0.000 1.228 3 A CA 1.242 53.285 52.037 0.010 0.000 0.857 3 A CB -0.528 18.477 19.000 0.008 0.000 0.897 3 A HN 0.543 nan 8.150 nan 0.000 0.495 4 T N -0.825 113.738 114.554 0.015 0.000 3.105 4 T HA 0.144 4.493 4.350 -0.001 0.000 0.253 4 T C 1.432 176.170 174.700 0.062 0.000 1.047 4 T CA 0.356 62.471 62.100 0.026 0.000 0.944 4 T CB -0.596 68.269 68.868 -0.005 0.000 1.016 4 T HN 0.267 nan 8.240 nan 0.000 0.544 5 L N 1.745 123.008 121.223 0.066 0.000 1.988 5 L HA 0.183 4.522 4.340 -0.001 0.000 0.207 5 L C 2.502 179.453 176.870 0.134 0.000 1.071 5 L CA 1.789 56.697 54.840 0.113 0.000 0.744 5 L CB -0.683 41.420 42.059 0.073 0.000 0.893 5 L HN 0.085 nan 8.230 nan 0.000 0.433 6 R N -0.236 120.312 120.500 0.081 0.000 2.094 6 R HA -0.144 4.195 4.340 -0.001 0.000 0.239 6 R C -0.053 176.290 176.300 0.071 0.000 1.137 6 R CA 2.221 58.358 56.100 0.062 0.000 0.943 6 R CB -1.797 28.527 30.300 0.041 0.000 0.850 6 R HN 0.363 nan 8.270 nan 0.000 0.433 7 P HA -0.153 nan 4.420 nan 0.000 0.218 7 P C 0.982 178.361 177.300 0.133 0.000 1.148 7 P CA 1.077 64.227 63.100 0.084 0.000 0.822 7 P CB -0.305 31.439 31.700 0.073 0.000 0.784 8 Y N 0.721 121.031 120.300 0.015 0.000 2.109 8 Y HA -0.141 4.409 4.550 -0.001 0.000 0.285 8 Y C 2.075 177.989 175.900 0.022 0.000 1.131 8 Y CA 1.372 59.484 58.100 0.019 0.000 1.121 8 Y CB -1.224 37.248 38.460 0.020 0.000 0.987 8 Y HN -0.226 nan 8.280 nan 0.000 0.495 9 L N -0.915 120.265 121.223 -0.071 0.000 2.131 9 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 9 L C 2.494 179.308 176.870 -0.094 0.000 1.092 9 L CA 1.413 56.151 54.840 -0.170 0.000 0.759 9 L CB -0.781 41.239 42.059 -0.065 0.000 0.903 9 L HN 0.149 nan 8.230 nan 0.000 0.435 10 S N 0.007 115.691 115.700 -0.027 0.000 2.368 10 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 10 S C 2.194 176.783 174.600 -0.019 0.000 1.030 10 S CA 1.299 59.493 58.200 -0.011 0.000 0.999 10 S CB -0.173 63.034 63.200 0.012 0.000 0.844 10 S HN 0.511 nan 8.310 nan 0.000 0.459 11 A N 0.851 123.663 122.820 -0.013 0.000 1.929 11 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 11 A C 2.299 179.857 177.584 -0.044 0.000 1.176 11 A CA 1.193 53.226 52.037 -0.007 0.000 0.628 11 A CB -0.753 18.269 19.000 0.036 0.000 0.816 11 A HN 0.337 nan 8.150 nan 0.000 0.444 12 V N 0.255 120.096 119.914 -0.121 0.000 2.295 12 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 12 V C 2.646 178.689 176.094 -0.084 0.000 1.049 12 V CA 2.307 64.522 62.300 -0.143 0.000 1.024 12 V CB -0.828 30.824 31.823 -0.286 0.000 0.648 12 V HN 0.687 nan 8.190 nan 0.000 0.447 13 R N 0.363 120.818 120.500 -0.075 0.000 2.096 13 R HA -0.222 4.117 4.340 -0.001 0.000 0.240 13 R C 2.282 178.570 176.300 -0.020 0.000 1.139 13 R CA 1.987 58.063 56.100 -0.040 0.000 0.952 13 R CB -0.523 29.761 30.300 -0.027 0.000 0.854 13 R HN 0.481 nan 8.270 nan 0.000 0.436 14 A N -0.090 122.720 122.820 -0.016 0.000 1.933 14 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 14 A C 2.151 179.731 177.584 -0.006 0.000 1.175 14 A CA 2.016 54.050 52.037 -0.006 0.000 0.628 14 A CB -0.763 18.236 19.000 -0.002 0.000 0.814 14 A HN 0.521 nan 8.150 nan 0.000 0.444 15 T N 0.420 114.967 114.554 -0.012 0.000 2.821 15 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 15 T C 1.765 176.458 174.700 -0.012 0.000 1.046 15 T CA 1.332 63.426 62.100 -0.010 0.000 1.139 15 T CB -0.334 68.528 68.868 -0.011 0.000 0.871 15 T HN 0.369 nan 8.240 nan 0.000 0.454 16 L N 0.799 122.011 121.223 -0.018 0.000 2.093 16 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 16 L C 2.925 179.793 176.870 -0.003 0.000 1.085 16 L CA 1.223 56.053 54.840 -0.017 0.000 0.755 16 L CB -0.529 41.513 42.059 -0.029 0.000 0.904 16 L HN 0.306 nan 8.230 nan 0.000 0.435 17 Q N 0.125 119.926 119.800 0.003 0.000 2.084 17 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 17 Q C 2.297 178.302 176.000 0.009 0.000 0.978 17 Q CA 1.761 57.572 55.803 0.014 0.000 0.844 17 Q CB -0.046 28.702 28.738 0.016 0.000 0.898 17 Q HN 0.515 nan 8.270 nan 0.000 0.426 18 A N 0.505 123.327 122.820 0.003 0.000 1.898 18 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 18 A C 2.195 179.777 177.584 -0.003 0.000 1.181 18 A CA 1.610 53.647 52.037 0.000 0.000 0.620 18 A CB -0.781 18.218 19.000 -0.001 0.000 0.819 18 A HN 0.537 nan 8.150 nan 0.000 0.442 19 A N -0.802 122.015 122.820 -0.005 0.000 1.970 19 A HA 0.258 4.577 4.320 -0.001 0.000 0.216 19 A C 1.399 178.980 177.584 -0.005 0.000 1.170 19 A CA 0.467 52.499 52.037 -0.008 0.000 0.645 19 A CB -0.345 18.649 19.000 -0.011 0.000 0.816 19 A HN 0.392 nan 8.150 nan 0.000 0.447 20 L N 0.795 122.020 121.223 0.002 0.000 2.672 20 L HA 0.081 4.420 4.340 -0.001 0.000 0.238 20 L C -0.784 176.092 176.870 0.010 0.000 1.392 20 L CA -0.473 54.373 54.840 0.009 0.000 1.238 20 L CB -0.317 41.753 42.059 0.018 0.000 1.548 20 L HN 0.309 nan 8.230 nan 0.000 0.423 21 C N 1.529 120.828 119.300 -0.001 0.000 2.787 21 C HA 0.450 4.909 4.460 -0.001 0.000 0.265 21 C C 0.350 175.330 174.990 -0.016 0.000 1.190 21 C CA -0.867 58.149 59.018 -0.004 0.000 1.616 21 C CB -0.601 27.137 27.740 -0.004 0.000 1.732 21 C HN 0.396 nan 8.230 nan 0.000 0.433 22 L N 2.471 123.681 121.223 -0.022 0.000 2.322 22 L HA 0.768 5.108 4.340 -0.001 0.000 0.269 22 L C 0.082 176.921 176.870 -0.052 0.000 1.012 22 L CA -0.348 54.467 54.840 -0.041 0.000 0.815 22 L CB 1.524 43.552 42.059 -0.051 0.000 1.295 22 L HN 0.581 nan 8.230 nan 0.000 0.438 23 E N 0.130 120.296 120.200 -0.057 0.000 2.429 23 E HA 0.282 4.632 4.350 -0.001 0.000 0.276 23 E C -1.277 175.275 176.600 -0.080 0.000 0.953 23 E CA -0.993 55.372 56.400 -0.059 0.000 0.787 23 E CB 1.594 31.290 29.700 -0.008 0.000 1.307 23 E HN 0.384 nan 8.360 nan 0.000 0.458 24 N N 1.181 119.811 118.700 -0.117 0.000 2.447 24 N HA 0.093 4.833 4.740 -0.001 0.000 0.263 24 N C -1.716 173.817 175.510 0.039 0.000 1.226 24 N CA 0.295 53.260 53.050 -0.141 0.000 0.906 24 N CB 0.091 38.495 38.487 -0.138 0.000 1.060 24 N HN 0.481 nan 8.380 nan 0.000 0.468 25 F N 2.360 122.258 119.950 -0.087 0.000 2.553 25 F HA 0.275 4.802 4.527 -0.001 0.000 0.335 25 F C -0.024 175.783 175.800 0.012 0.000 1.148 25 F CA -0.590 57.392 58.000 -0.030 0.000 0.963 25 F CB 0.974 39.956 39.000 -0.029 0.000 1.217 25 F HN 0.208 nan 8.300 nan 0.000 0.441 26 S N 2.944 118.398 115.700 -0.410 0.000 2.564 26 S HA 0.122 4.592 4.470 -0.001 0.000 0.278 26 S C 0.046 174.471 174.600 -0.291 0.000 1.333 26 S CA -0.274 57.771 58.200 -0.257 0.000 1.048 26 S CB 0.996 64.051 63.200 -0.242 0.000 0.900 26 S HN 0.685 nan 8.310 nan 0.000 0.505 27 S N 1.629 117.317 115.700 -0.020 0.000 2.537 27 S HA 0.048 4.517 4.470 -0.001 0.000 0.286 27 S C 1.024 175.631 174.600 0.011 0.000 1.299 27 S CA -0.171 58.076 58.200 0.078 0.000 1.067 27 S CB 0.480 63.759 63.200 0.132 0.000 0.864 27 S HN 0.790 nan 8.310 nan 0.000 0.494 28 Q N 3.109 122.969 119.800 0.100 0.000 2.398 28 Q HA 0.071 4.411 4.340 -0.001 0.000 0.204 28 Q C 1.306 177.338 176.000 0.054 0.000 0.932 28 Q CA 0.537 56.387 55.803 0.079 0.000 0.916 28 Q CB 0.249 29.108 28.738 0.201 0.000 1.024 28 Q HN 0.736 nan 8.270 nan 0.000 0.504 29 V N -0.809 119.138 119.914 0.055 0.000 2.788 29 V HA 0.067 4.187 4.120 -0.001 0.000 0.241 29 V C 0.443 176.519 176.094 -0.031 0.000 1.083 29 V CA 0.458 62.769 62.300 0.018 0.000 1.103 29 V CB 1.319 33.160 31.823 0.029 0.000 0.800 29 V HN -0.073 nan 8.190 nan 0.000 0.476 30 V N 0.695 120.576 119.914 -0.054 0.000 2.495 30 V HA 0.364 4.484 4.120 -0.001 0.000 0.298 30 V C -0.093 175.936 176.094 -0.109 0.000 1.031 30 V CA -0.928 61.267 62.300 -0.174 0.000 0.871 30 V CB 1.693 33.252 31.823 -0.439 0.000 0.988 30 V HN 0.390 nan 8.190 nan 0.000 0.432 31 E N 3.823 123.964 120.200 -0.098 0.000 2.480 31 E HA 0.136 4.486 4.350 -0.001 0.000 0.258 31 E C 0.562 177.198 176.600 0.061 0.000 0.984 31 E CA 0.247 56.634 56.400 -0.023 0.000 0.930 31 E CB 0.066 29.752 29.700 -0.024 0.000 0.936 31 E HN 0.557 nan 8.360 nan 0.000 0.466 32 R N 1.737 122.281 120.500 0.073 0.000 3.875 32 R HA -0.215 4.124 4.340 -0.001 0.000 0.321 32 R C -0.486 175.928 176.300 0.189 0.000 1.196 32 R CA 0.678 56.839 56.100 0.102 0.000 0.868 32 R CB -1.955 28.393 30.300 0.081 0.000 1.333 32 R HN 0.667 nan 8.270 nan 0.000 0.522 33 H N -0.141 118.928 119.070 -0.003 0.000 2.525 33 H HA 0.338 4.893 4.556 -0.001 0.000 0.340 33 H C 0.017 175.361 175.328 0.026 0.000 1.168 33 H CA -0.834 55.221 56.048 0.011 0.000 1.247 33 H CB 1.467 31.240 29.762 0.018 0.000 1.568 33 H HN -0.018 nan 8.280 nan 0.000 0.536 34 N N 2.209 120.969 118.700 0.099 0.000 2.500 34 N HA 0.166 4.905 4.740 -0.001 0.000 0.291 34 N C -1.658 173.929 175.510 0.129 0.000 1.092 34 N CA -0.441 52.686 53.050 0.128 0.000 0.890 34 N CB 1.406 39.976 38.487 0.139 0.000 1.466 34 N HN 0.601 nan 8.380 nan 0.000 0.507 35 K N 2.268 122.766 120.400 0.164 0.000 2.469 35 K HA 0.508 4.828 4.320 -0.001 0.000 0.254 35 K C -2.659 174.024 176.600 0.138 0.000 0.939 35 K CA -1.783 54.586 56.287 0.136 0.000 0.812 35 K CB 2.558 35.137 32.500 0.132 0.000 1.301 35 K HN 0.324 nan 8.250 nan 0.000 0.433 36 P HA 0.018 nan 4.420 nan 0.000 0.269 36 P C -0.069 177.267 177.300 0.059 0.000 1.252 36 P CA 0.109 63.261 63.100 0.086 0.000 0.780 36 P CB 0.747 32.496 31.700 0.082 0.000 0.829 37 E N 2.398 122.620 120.200 0.036 0.000 2.110 37 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 37 E C 1.730 178.327 176.600 -0.005 0.000 0.988 37 E CA 0.845 57.247 56.400 0.004 0.000 0.804 37 E CB -0.523 29.138 29.700 -0.066 0.000 0.745 37 E HN 0.224 nan 8.360 nan 0.000 0.458 38 V N 1.542 121.453 119.914 -0.006 0.000 2.594 38 V HA -0.202 3.917 4.120 -0.001 0.000 0.253 38 V C 1.934 178.031 176.094 0.005 0.000 1.069 38 V CA 1.638 63.934 62.300 -0.007 0.000 1.082 38 V CB -0.049 31.770 31.823 -0.007 0.000 0.680 38 V HN 0.140 nan 8.190 nan 0.000 0.469 39 E N -0.062 120.149 120.200 0.018 0.000 2.042 39 E HA -0.074 4.276 4.350 -0.001 0.000 0.189 39 E C 2.231 178.845 176.600 0.023 0.000 0.974 39 E CA 1.688 58.101 56.400 0.021 0.000 0.806 39 E CB -0.480 29.238 29.700 0.031 0.000 0.769 39 E HN 0.652 nan 8.360 nan 0.000 0.451 40 V N -0.748 119.185 119.914 0.031 0.000 2.488 40 V HA 0.035 4.155 4.120 -0.001 0.000 0.246 40 V C 0.833 176.941 176.094 0.024 0.000 1.046 40 V CA 0.910 63.231 62.300 0.034 0.000 1.053 40 V CB -0.737 31.117 31.823 0.052 0.000 0.679 40 V HN 0.217 nan 8.190 nan 0.000 0.458 41 R N 0.778 121.287 120.500 0.016 0.000 3.641 41 R HA -0.171 4.169 4.340 -0.001 0.000 0.286 41 R C 1.256 177.561 176.300 0.009 0.000 1.153 41 R CA 0.775 56.878 56.100 0.006 0.000 0.775 41 R CB -2.766 27.536 30.300 0.004 0.000 1.215 41 R HN 0.858 nan 8.270 nan 0.000 0.474 42 S N -1.920 113.791 115.700 0.018 0.000 2.603 42 S HA 0.122 4.591 4.470 -0.001 0.000 0.220 42 S C 0.501 175.112 174.600 0.019 0.000 0.967 42 S CA -0.120 58.092 58.200 0.020 0.000 0.920 42 S CB 0.759 63.977 63.200 0.030 0.000 0.773 42 S HN 0.205 nan 8.310 nan 0.000 0.529 43 S N 1.740 117.446 115.700 0.010 0.000 2.664 43 S HA 0.394 4.863 4.470 -0.001 0.000 0.262 43 S C 0.329 174.916 174.600 -0.022 0.000 1.229 43 S CA -0.868 57.334 58.200 0.003 0.000 1.151 43 S CB 1.334 64.542 63.200 0.014 0.000 1.054 43 S HN 0.049 nan 8.310 nan 0.000 0.483 44 K N 2.337 122.729 120.400 -0.015 0.000 2.152 44 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 44 K C 2.088 178.667 176.600 -0.034 0.000 1.048 44 K CA 1.226 57.500 56.287 -0.021 0.000 0.933 44 K CB -0.133 32.360 32.500 -0.011 0.000 0.721 44 K HN 0.769 nan 8.250 nan 0.000 0.447 45 E N 1.056 121.236 120.200 -0.035 0.000 2.338 45 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 45 E C 1.589 178.140 176.600 -0.082 0.000 1.007 45 E CA 0.832 57.205 56.400 -0.044 0.000 0.849 45 E CB -0.361 29.322 29.700 -0.029 0.000 0.774 45 E HN 0.321 nan 8.360 nan 0.000 0.506 46 L N 0.695 121.848 121.223 -0.116 0.000 2.591 46 L HA 0.231 4.571 4.340 -0.001 0.000 0.228 46 L C 0.913 177.697 176.870 -0.144 0.000 1.133 46 L CA -0.027 54.695 54.840 -0.196 0.000 0.880 46 L CB -0.072 41.802 42.059 -0.309 0.000 1.033 46 L HN -0.002 nan 8.230 nan 0.000 0.450 47 L N 0.679 121.848 121.223 -0.089 0.000 2.309 47 L HA 0.407 4.746 4.340 -0.001 0.000 0.282 47 L C -0.090 176.749 176.870 -0.051 0.000 1.036 47 L CA -0.449 54.353 54.840 -0.064 0.000 0.806 47 L CB 1.630 43.663 42.059 -0.042 0.000 1.220 47 L HN -0.015 nan 8.230 nan 0.000 0.429 48 L N 1.330 122.527 121.223 -0.045 0.000 2.448 48 L HA 0.345 4.685 4.340 -0.001 0.000 0.258 48 L C 0.120 176.976 176.870 -0.022 0.000 1.104 48 L CA -0.855 53.965 54.840 -0.033 0.000 0.800 48 L CB 0.743 42.783 42.059 -0.032 0.000 1.241 48 L HN 0.497 nan 8.230 nan 0.000 0.472 49 Q N 1.767 121.557 119.800 -0.015 0.000 2.286 49 Q HA 0.204 4.544 4.340 -0.001 0.000 0.267 49 Q C -2.293 173.703 176.000 -0.006 0.000 1.028 49 Q CA -1.333 54.465 55.803 -0.008 0.000 0.901 49 Q CB 0.546 29.282 28.738 -0.004 0.000 1.183 49 Q HN 0.112 nan 8.270 nan 0.000 0.392 50 P HA 0.063 nan 4.420 nan 0.000 0.268 50 P C -1.239 176.066 177.300 0.008 0.000 1.205 50 P CA -0.205 62.894 63.100 -0.002 0.000 0.771 50 P CB 0.618 32.319 31.700 0.001 0.000 0.858 51 V N -0.364 119.555 119.914 0.008 0.000 2.876 51 V HA 0.751 4.871 4.120 -0.001 0.000 0.312 51 V C -0.451 175.663 176.094 0.033 0.000 1.085 51 V CA -0.544 61.769 62.300 0.021 0.000 0.945 51 V CB 2.069 33.902 31.823 0.017 0.000 1.017 51 V HN 0.428 nan 8.190 nan 0.000 0.428 52 T N 4.437 119.024 114.554 0.055 0.000 2.856 52 T HA 0.807 5.157 4.350 -0.001 0.000 0.283 52 T C -0.705 174.051 174.700 0.094 0.000 1.008 52 T CA -0.123 62.029 62.100 0.086 0.000 0.997 52 T CB 1.395 70.328 68.868 0.107 0.000 0.992 52 T HN 0.616 nan 8.240 nan 0.000 0.454 53 I N 2.899 123.545 120.570 0.126 0.000 2.406 53 I HA 0.467 4.637 4.170 -0.001 0.000 0.290 53 I C 0.168 176.444 176.117 0.266 0.000 0.999 53 I CA -0.343 61.055 61.300 0.164 0.000 1.124 53 I CB 1.952 40.031 38.000 0.131 0.000 1.289 53 I HN 0.672 nan 8.210 nan 0.000 0.441 54 S N 5.324 121.152 115.700 0.213 0.000 2.513 54 S HA 0.601 5.070 4.470 -0.001 0.000 0.299 54 S C 0.436 175.032 174.600 -0.007 0.000 1.087 54 S CA -0.858 57.421 58.200 0.132 0.000 1.012 54 S CB 2.439 65.674 63.200 0.057 0.000 1.044 54 S HN 0.699 nan 8.310 nan 0.000 0.485 55 R N 1.276 121.561 120.500 -0.358 0.000 2.156 55 R HA 0.147 4.487 4.340 -0.001 0.000 0.207 55 R C -0.077 176.078 176.300 -0.242 0.000 1.040 55 R CA 1.335 57.128 56.100 -0.512 0.000 1.013 55 R CB -0.102 29.516 30.300 -1.138 0.000 0.931 55 R HN 0.910 nan 8.270 nan 0.000 0.465 56 N N -2.292 116.296 118.700 -0.187 0.000 3.449 56 N HA -0.106 4.633 4.740 -0.001 0.000 0.312 56 N C -0.100 175.366 175.510 -0.074 0.000 1.557 56 N CA -0.438 52.547 53.050 -0.108 0.000 0.864 56 N CB 0.138 38.560 38.487 -0.108 0.000 1.799 56 N HN -0.028 nan 8.380 nan 0.000 0.554 57 E N -0.702 119.465 120.200 -0.055 0.000 2.268 57 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 57 E C 0.538 177.110 176.600 -0.047 0.000 0.995 57 E CA 0.864 57.239 56.400 -0.042 0.000 0.836 57 E CB -0.039 29.640 29.700 -0.034 0.000 0.763 57 E HN 0.358 nan 8.360 nan 0.000 0.491 58 K N 0.562 120.929 120.400 -0.056 0.000 2.329 58 K HA 0.193 4.512 4.320 -0.001 0.000 0.198 58 K C 0.202 176.775 176.600 -0.045 0.000 1.085 58 K CA 0.356 56.613 56.287 -0.051 0.000 0.961 58 K CB 0.545 33.018 32.500 -0.044 0.000 0.971 58 K HN 0.141 nan 8.250 nan 0.000 0.502 59 E N 2.169 122.328 120.200 -0.069 0.000 2.146 59 E HA 0.179 4.528 4.350 -0.001 0.000 0.282 59 E C -0.498 176.094 176.600 -0.014 0.000 0.989 59 E CA -0.262 56.108 56.400 -0.051 0.000 0.799 59 E CB 1.110 30.714 29.700 -0.161 0.000 1.088 59 E HN 0.077 nan 8.360 nan 0.000 0.397 60 K N -0.472 120.034 120.400 0.178 0.000 2.607 60 K HA 0.591 4.910 4.320 -0.001 0.000 0.287 60 K C -1.594 175.222 176.600 0.360 0.000 0.996 60 K CA -0.904 55.560 56.287 0.295 0.000 0.876 60 K CB 1.427 34.047 32.500 0.202 0.000 1.496 60 K HN 0.198 nan 8.250 nan 0.000 0.415 61 V N 1.716 121.813 119.914 0.305 0.000 2.588 61 V HA 0.408 4.528 4.120 -0.001 0.000 0.304 61 V C -1.216 174.950 176.094 0.120 0.000 1.042 61 V CA -0.909 61.505 62.300 0.191 0.000 0.877 61 V CB 1.537 33.413 31.823 0.088 0.000 0.996 61 V HN 0.705 nan 8.190 nan 0.000 0.425 62 L N 6.568 127.787 121.223 -0.008 0.000 2.282 62 L HA 0.693 5.032 4.340 -0.001 0.000 0.288 62 L C -0.739 176.068 176.870 -0.104 0.000 1.033 62 L CA 0.280 55.065 54.840 -0.092 0.000 0.807 62 L CB 1.080 42.945 42.059 -0.325 0.000 1.209 62 L HN 0.573 nan 8.230 nan 0.000 0.423 63 I N 4.836 125.376 120.570 -0.050 0.000 2.410 63 I HA 0.349 4.519 4.170 -0.001 0.000 0.286 63 I C -0.742 175.355 176.117 -0.035 0.000 1.009 63 I CA -0.368 60.908 61.300 -0.040 0.000 1.111 63 I CB 1.581 39.568 38.000 -0.021 0.000 1.262 63 I HN 0.617 nan 8.210 nan 0.000 0.443 64 E N 5.210 125.386 120.200 -0.039 0.000 2.145 64 E HA 0.505 4.855 4.350 -0.001 0.000 0.262 64 E C -0.062 176.523 176.600 -0.024 0.000 0.883 64 E CA -0.546 55.836 56.400 -0.031 0.000 0.748 64 E CB 2.016 31.694 29.700 -0.038 0.000 1.140 64 E HN 0.698 nan 8.360 nan 0.000 0.417 65 G N 1.447 110.233 108.800 -0.024 0.000 2.462 65 G HA2 0.578 4.538 3.960 -0.001 0.000 0.319 65 G HA3 0.578 4.538 3.960 -0.001 0.000 0.319 65 G C -0.354 174.523 174.900 -0.038 0.000 1.171 65 G CA -0.321 44.764 45.100 -0.026 0.000 0.920 65 G HN 0.471 nan 8.290 nan 0.000 0.499 66 S N -0.423 115.248 115.700 -0.048 0.000 2.688 66 S HA 0.335 4.804 4.470 -0.001 0.000 0.275 66 S C 0.951 175.491 174.600 -0.101 0.000 1.175 66 S CA -0.450 57.703 58.200 -0.078 0.000 0.818 66 S CB 0.989 64.144 63.200 -0.074 0.000 1.157 66 S HN 0.683 nan 8.310 nan 0.000 0.482 67 I N 1.156 121.624 120.570 -0.169 0.000 2.454 67 I HA -0.133 4.037 4.170 -0.001 0.000 0.254 67 I C 1.190 177.240 176.117 -0.113 0.000 1.156 67 I CA 1.974 63.164 61.300 -0.183 0.000 1.433 67 I CB -0.206 37.573 38.000 -0.369 0.000 1.082 67 I HN 0.823 nan 8.210 nan 0.000 0.432 68 N N -0.660 117.984 118.700 -0.093 0.000 2.160 68 N HA 0.087 4.827 4.740 -0.001 0.000 0.226 68 N C -0.585 174.901 175.510 -0.039 0.000 1.256 68 N CA 0.305 53.321 53.050 -0.056 0.000 0.890 68 N CB 0.412 38.895 38.487 -0.006 0.000 1.116 68 N HN 0.255 nan 8.380 nan 0.000 0.517 69 S N -1.482 114.205 115.700 -0.023 0.000 2.565 69 S HA 0.657 5.126 4.470 -0.001 0.000 0.274 69 S C -1.422 173.184 174.600 0.009 0.000 1.144 69 S CA -0.768 57.440 58.200 0.013 0.000 0.849 69 S CB 1.671 64.892 63.200 0.037 0.000 1.103 69 S HN -0.059 nan 8.310 nan 0.000 0.455 70 V N 1.370 121.302 119.914 0.030 0.000 2.638 70 V HA 0.665 4.785 4.120 -0.001 0.000 0.306 70 V C -0.267 175.845 176.094 0.030 0.000 1.052 70 V CA -0.701 61.609 62.300 0.017 0.000 0.885 70 V CB 1.910 33.739 31.823 0.011 0.000 0.999 70 V HN 0.998 nan 8.190 nan 0.000 0.424 71 R N 2.956 123.461 120.500 0.009 0.000 2.295 71 R HA 0.781 5.121 4.340 -0.001 0.000 0.324 71 R C -1.664 174.626 176.300 -0.017 0.000 0.968 71 R CA -0.324 55.777 56.100 0.002 0.000 0.837 71 R CB 1.700 31.987 30.300 -0.022 0.000 1.133 71 R HN 0.568 nan 8.270 nan 0.000 0.450 72 V N 3.434 123.359 119.914 0.018 0.000 2.444 72 V HA 0.422 4.542 4.120 -0.001 0.000 0.294 72 V C -0.651 175.439 176.094 -0.007 0.000 1.022 72 V CA -0.674 61.636 62.300 0.018 0.000 0.850 72 V CB 1.855 33.727 31.823 0.083 0.000 0.992 72 V HN 0.816 nan 8.190 nan 0.000 0.426 73 S N 5.594 121.207 115.700 -0.144 0.000 2.500 73 S HA 0.782 5.252 4.470 -0.001 0.000 0.301 73 S C -0.580 173.984 174.600 -0.061 0.000 1.092 73 S CA -0.489 57.569 58.200 -0.238 0.000 1.030 73 S CB 1.669 64.458 63.200 -0.686 0.000 1.031 73 S HN 0.548 nan 8.310 nan 0.000 0.483 74 I N 1.933 122.587 120.570 0.140 0.000 2.465 74 I HA 0.585 4.755 4.170 -0.001 0.000 0.291 74 I C -0.124 176.189 176.117 0.327 0.000 1.014 74 I CA -0.889 60.569 61.300 0.262 0.000 1.093 74 I CB 1.801 39.943 38.000 0.236 0.000 1.267 74 I HN 0.688 nan 8.210 nan 0.000 0.431 75 A N 6.508 129.522 122.820 0.323 0.000 2.252 75 A HA 0.679 4.998 4.320 -0.001 0.000 0.309 75 A C -0.353 177.306 177.584 0.125 0.000 1.285 75 A CA -0.435 51.695 52.037 0.156 0.000 0.900 75 A CB 0.479 19.500 19.000 0.035 0.000 1.157 75 A HN 0.466 nan 8.150 nan 0.000 0.536 76 V N 3.161 123.129 119.914 0.089 0.000 2.644 76 V HA 0.217 4.337 4.120 -0.001 0.000 0.295 76 V C 0.819 176.938 176.094 0.042 0.000 1.053 76 V CA -0.771 61.572 62.300 0.072 0.000 0.987 76 V CB 1.578 33.433 31.823 0.053 0.000 1.006 76 V HN 0.915 nan 8.190 nan 0.000 0.472 77 K N 3.477 123.898 120.400 0.034 0.000 2.416 77 K HA 0.169 4.489 4.320 -0.001 0.000 0.283 77 K C -0.523 176.085 176.600 0.014 0.000 1.037 77 K CA 0.229 56.523 56.287 0.013 0.000 0.995 77 K CB 0.219 32.723 32.500 0.006 0.000 0.938 77 K HN 0.722 nan 8.250 nan 0.000 0.475 78 Q N 3.309 123.114 119.800 0.007 0.000 3.021 78 Q HA 0.205 4.545 4.340 -0.001 0.000 0.234 78 Q C 0.045 176.046 176.000 0.001 0.000 0.930 78 Q CA -0.377 55.432 55.803 0.011 0.000 0.714 78 Q CB 1.739 30.488 28.738 0.019 0.000 1.325 78 Q HN 0.807 nan 8.270 nan 0.000 0.473 79 A N 1.888 124.706 122.820 -0.002 0.000 1.969 79 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 79 A C 0.605 178.185 177.584 -0.007 0.000 1.169 79 A CA 1.940 53.973 52.037 -0.007 0.000 0.635 79 A CB -0.004 18.991 19.000 -0.009 0.000 0.810 79 A HN 0.724 nan 8.150 nan 0.000 0.445 80 D N -3.680 116.718 120.400 -0.004 0.000 2.798 80 D HA 0.284 4.924 4.640 -0.001 0.000 0.308 80 D C 0.362 176.661 176.300 -0.002 0.000 1.187 80 D CA -0.422 53.575 54.000 -0.005 0.000 1.033 80 D CB -0.111 40.685 40.800 -0.007 0.000 1.445 80 D HN 0.009 nan 8.370 nan 0.000 0.550 81 E N -0.810 119.387 120.200 -0.004 0.000 2.051 81 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 81 E C 1.751 178.352 176.600 0.001 0.000 0.991 81 E CA 0.851 57.249 56.400 -0.003 0.000 0.799 81 E CB -0.116 29.579 29.700 -0.008 0.000 0.748 81 E HN 0.385 nan 8.360 nan 0.000 0.449 82 I N 1.667 122.237 120.570 -0.001 0.000 2.394 82 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 82 I C 1.829 177.951 176.117 0.008 0.000 1.136 82 I CA 1.499 62.799 61.300 0.000 0.000 1.425 82 I CB -0.021 37.975 38.000 -0.007 0.000 1.079 82 I HN 0.044 nan 8.210 nan 0.000 0.425 83 E N 0.017 120.222 120.200 0.008 0.000 2.106 83 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 83 E C 2.118 178.739 176.600 0.035 0.000 0.984 83 E CA 0.967 57.376 56.400 0.016 0.000 0.806 83 E CB -0.109 29.597 29.700 0.010 0.000 0.750 83 E HN 0.435 nan 8.360 nan 0.000 0.458 84 K N 1.010 121.429 120.400 0.032 0.000 2.026 84 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 84 K C 2.282 178.928 176.600 0.078 0.000 1.048 84 K CA 1.652 57.968 56.287 0.048 0.000 0.929 84 K CB -0.150 32.365 32.500 0.026 0.000 0.713 84 K HN 0.131 nan 8.250 nan 0.000 0.439 85 I N -1.113 119.490 120.570 0.055 0.000 2.286 85 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 85 I C 1.842 178.019 176.117 0.099 0.000 1.104 85 I CA 1.181 62.523 61.300 0.069 0.000 1.397 85 I CB -0.407 37.610 38.000 0.028 0.000 1.072 85 I HN 0.047 nan 8.210 nan 0.000 0.417 86 L N 0.337 121.599 121.223 0.066 0.000 2.012 86 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 86 L C 2.920 179.864 176.870 0.124 0.000 1.073 86 L CA 1.853 56.730 54.840 0.062 0.000 0.748 86 L CB -0.801 41.269 42.059 0.018 0.000 0.891 86 L HN 0.610 nan 8.230 nan 0.000 0.431 87 C N -0.812 118.563 119.300 0.125 0.000 2.413 87 C HA -0.245 4.214 4.460 -0.001 0.000 0.276 87 C C 2.907 177.982 174.990 0.142 0.000 1.236 87 C CA 1.007 60.109 59.018 0.141 0.000 1.735 87 C CB -1.038 26.759 27.740 0.095 0.000 2.031 87 C HN 0.552 nan 8.230 nan 0.000 0.474 88 H N 0.686 119.802 119.070 0.075 0.000 2.319 88 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 88 H C 2.258 177.647 175.328 0.101 0.000 1.092 88 H CA 2.144 58.234 56.048 0.069 0.000 1.302 88 H CB -0.220 29.570 29.762 0.047 0.000 1.373 88 H HN 0.558 nan 8.280 nan 0.000 0.497 89 K N -0.490 120.056 120.400 0.243 0.000 2.026 89 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 89 K C 2.180 178.940 176.600 0.267 0.000 1.048 89 K CA 1.279 57.699 56.287 0.222 0.000 0.929 89 K CB -0.268 32.333 32.500 0.168 0.000 0.713 89 K HN 0.111 nan 8.250 nan 0.000 0.439 90 F N 1.957 121.935 119.950 0.046 0.000 2.102 90 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 90 F C 2.022 177.883 175.800 0.101 0.000 1.105 90 F CA 1.351 59.373 58.000 0.037 0.000 1.239 90 F CB -0.327 38.657 39.000 -0.027 0.000 0.991 90 F HN -0.052 nan 8.300 nan 0.000 0.474 91 M N -0.011 119.606 119.600 0.028 0.000 2.117 91 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 91 M C 2.336 178.605 176.300 -0.052 0.000 1.065 91 M CA 1.552 56.783 55.300 -0.114 0.000 1.114 91 M CB -1.585 30.926 32.600 -0.149 0.000 1.361 91 M HN 0.182 nan 8.290 nan 0.000 0.408 92 R N -0.246 120.242 120.500 -0.020 0.000 2.081 92 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 92 R C 2.268 178.633 176.300 0.108 0.000 1.131 92 R CA 1.415 57.517 56.100 0.003 0.000 0.960 92 R CB -0.524 29.791 30.300 0.026 0.000 0.856 92 R HN 0.264 nan 8.270 nan 0.000 0.436 93 F N 0.983 120.976 119.950 0.072 0.000 2.126 93 F HA -0.232 4.294 4.527 -0.001 0.000 0.299 93 F C 2.093 177.961 175.800 0.112 0.000 1.096 93 F CA 1.858 59.932 58.000 0.123 0.000 1.255 93 F CB -0.033 39.099 39.000 0.221 0.000 0.997 93 F HN 0.023 nan 8.300 nan 0.000 0.479 94 M N -0.616 119.189 119.600 0.341 0.000 2.156 94 M HA -0.221 4.258 4.480 -0.001 0.000 0.264 94 M C 2.320 178.625 176.300 0.007 0.000 1.067 94 M CA 1.666 57.100 55.300 0.224 0.000 1.131 94 M CB -0.479 32.212 32.600 0.151 0.000 1.368 94 M HN 0.242 nan 8.290 nan 0.000 0.416 95 M N -0.333 119.226 119.600 -0.068 0.000 2.149 95 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 95 M C 2.361 178.612 176.300 -0.082 0.000 1.064 95 M CA 1.556 56.785 55.300 -0.119 0.000 1.102 95 M CB -0.425 32.099 32.600 -0.126 0.000 1.369 95 M HN 0.353 nan 8.290 nan 0.000 0.408 96 M N -0.097 119.457 119.600 -0.077 0.000 2.279 96 M HA -0.175 4.304 4.480 -0.001 0.000 0.264 96 M C 1.059 177.306 176.300 -0.088 0.000 1.062 96 M CA 1.712 56.959 55.300 -0.089 0.000 1.099 96 M CB 0.044 32.568 32.600 -0.128 0.000 1.394 96 M HN 0.056 nan 8.290 nan 0.000 0.426 97 R N -0.345 120.106 120.500 -0.082 0.000 2.586 97 R HA 0.282 4.622 4.340 -0.001 0.000 0.306 97 R C 1.562 177.889 176.300 0.045 0.000 1.079 97 R CA 0.204 56.288 56.100 -0.027 0.000 1.083 97 R CB 0.017 30.302 30.300 -0.026 0.000 1.306 97 R HN 0.360 nan 8.270 nan 0.000 0.567 98 A N 1.257 124.078 122.820 0.002 0.000 1.978 98 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 98 A C 1.747 179.374 177.584 0.071 0.000 1.170 98 A CA 1.280 53.316 52.037 -0.002 0.000 0.636 98 A CB -0.092 18.872 19.000 -0.060 0.000 0.810 98 A HN 0.375 nan 8.150 nan 0.000 0.448 99 E N -0.126 120.116 120.200 0.071 0.000 2.118 99 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 99 E C 1.552 178.257 176.600 0.174 0.000 0.992 99 E CA 1.222 57.686 56.400 0.106 0.000 0.804 99 E CB -0.178 29.560 29.700 0.063 0.000 0.741 99 E HN 0.579 nan 8.360 nan 0.000 0.458 100 N N 0.019 118.811 118.700 0.153 0.000 2.250 100 N HA -0.068 4.671 4.740 -0.001 0.000 0.181 100 N C 0.249 175.859 175.510 0.168 0.000 1.017 100 N CA 0.596 53.752 53.050 0.176 0.000 0.866 100 N CB 0.029 38.580 38.487 0.106 0.000 0.985 100 N HN 0.088 nan 8.380 nan 0.000 0.429 101 F N 2.344 122.242 119.950 -0.088 0.000 2.508 101 F HA 0.124 4.650 4.527 -0.001 0.000 0.329 101 F C 0.299 175.883 175.800 -0.359 0.000 1.198 101 F CA -1.064 56.756 58.000 -0.300 0.000 1.268 101 F CB -0.276 38.643 39.000 -0.135 0.000 1.584 101 F HN -0.130 nan 8.300 nan 0.000 0.570 102 F N 1.290 121.354 119.950 0.190 0.000 2.664 102 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 102 F C 1.288 177.069 175.800 -0.032 0.000 1.164 102 F CA 0.271 58.319 58.000 0.079 0.000 1.472 102 F CB -1.299 37.749 39.000 0.081 0.000 1.108 102 F HN 0.263 nan 8.300 nan 0.000 0.596 103 I N -2.137 118.346 120.570 -0.145 0.000 4.018 103 I HA 0.306 4.476 4.170 -0.001 0.000 0.337 103 I C 0.063 176.190 176.117 0.017 0.000 1.327 103 I CA -0.160 61.068 61.300 -0.120 0.000 1.100 103 I CB 0.030 37.902 38.000 -0.213 0.000 1.025 103 I HN -0.019 nan 8.210 nan 0.000 0.396 104 L N 2.492 123.600 121.223 -0.191 0.000 2.312 104 L HA 0.480 4.820 4.340 -0.001 0.000 0.281 104 L C 0.395 177.110 176.870 -0.259 0.000 1.070 104 L CA -0.432 54.135 54.840 -0.454 0.000 0.805 104 L CB 1.236 42.835 42.059 -0.767 0.000 1.174 104 L HN 0.239 nan 8.230 nan 0.000 0.434 105 R N 2.190 122.526 120.500 -0.273 0.000 2.582 105 R HA 0.191 4.531 4.340 -0.001 0.000 0.271 105 R C 0.819 177.013 176.300 -0.177 0.000 1.078 105 R CA -0.402 55.600 56.100 -0.162 0.000 1.127 105 R CB 0.921 31.139 30.300 -0.137 0.000 1.038 105 R HN 0.577 nan 8.270 nan 0.000 0.500 106 R N 1.077 121.513 120.500 -0.108 0.000 2.193 106 R HA -0.008 4.332 4.340 -0.001 0.000 0.213 106 R C 0.163 176.409 176.300 -0.089 0.000 1.055 106 R CA 1.068 57.112 56.100 -0.092 0.000 0.995 106 R CB 0.192 30.460 30.300 -0.052 0.000 0.893 106 R HN 0.350 nan 8.270 nan 0.000 0.459 107 K N 0.268 120.619 120.400 -0.082 0.000 2.464 107 K HA 0.348 4.668 4.320 -0.001 0.000 0.253 107 K C -2.753 173.803 176.600 -0.073 0.000 0.933 107 K CA -2.173 54.075 56.287 -0.065 0.000 0.801 107 K CB 2.537 35.018 32.500 -0.031 0.000 1.271 107 K HN -0.237 nan 8.250 nan 0.000 0.430 108 P HA 0.098 nan 4.420 nan 0.000 0.277 108 P C -0.522 176.785 177.300 0.011 0.000 1.240 108 P CA -0.635 62.442 63.100 -0.038 0.000 0.798 108 P CB 0.583 32.281 31.700 -0.003 0.000 0.979 109 V N 1.807 121.731 119.914 0.016 0.000 2.694 109 V HA -0.082 4.038 4.120 -0.001 0.000 0.306 109 V C 1.140 177.348 176.094 0.189 0.000 1.054 109 V CA 0.220 62.557 62.300 0.061 0.000 1.161 109 V CB -0.435 31.369 31.823 -0.032 0.000 0.916 109 V HN 0.623 nan 8.190 nan 0.000 0.490 110 E N 3.152 123.439 120.200 0.144 0.000 2.529 110 E HA 0.224 4.574 4.350 -0.001 0.000 0.259 110 E C 1.166 177.867 176.600 0.168 0.000 0.966 110 E CA 0.848 57.323 56.400 0.125 0.000 0.937 110 E CB 0.096 29.842 29.700 0.077 0.000 0.923 110 E HN 1.034 nan 8.360 nan 0.000 0.468 111 G N 3.210 112.036 108.800 0.043 0.000 2.176 111 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.232 111 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.232 111 G C -0.690 173.915 174.900 -0.492 0.000 0.986 111 G CA 0.274 45.258 45.100 -0.193 0.000 0.643 111 G HN 0.504 nan 8.290 nan 0.000 0.522 112 Y N -0.246 120.060 120.300 0.010 0.000 2.602 112 Y HA 0.585 5.135 4.550 -0.001 0.000 0.342 112 Y C 0.832 176.727 175.900 -0.008 0.000 1.029 112 Y CA -0.938 57.166 58.100 0.008 0.000 1.080 112 Y CB 1.139 39.603 38.460 0.006 0.000 1.284 112 Y HN -0.059 nan 8.280 nan 0.000 0.485 113 D N 0.508 120.990 120.400 0.137 0.000 2.271 113 D HA 0.104 4.744 4.640 -0.001 0.000 0.206 113 D C -0.294 175.999 176.300 -0.012 0.000 0.967 113 D CA 1.380 55.406 54.000 0.043 0.000 0.867 113 D CB 0.996 41.819 40.800 0.039 0.000 0.960 113 D HN 0.326 nan 8.370 nan 0.000 0.509 114 I N -0.358 120.213 120.570 0.002 0.000 2.787 114 I HA 0.172 4.342 4.170 -0.001 0.000 0.294 114 I C -1.709 174.299 176.117 -0.182 0.000 1.365 114 I CA -0.261 60.960 61.300 -0.132 0.000 1.029 114 I CB 2.328 40.250 38.000 -0.131 0.000 1.313 114 I HN -0.373 nan 8.210 nan 0.000 0.431 115 S N 5.439 120.942 115.700 -0.330 0.000 2.536 115 S HA 0.724 5.193 4.470 -0.001 0.000 0.287 115 S C -1.234 173.063 174.600 -0.505 0.000 1.101 115 S CA -0.357 57.659 58.200 -0.306 0.000 0.950 115 S CB 1.231 64.324 63.200 -0.178 0.000 1.056 115 S HN 0.367 nan 8.310 nan 0.000 0.481 116 F N 1.747 121.586 119.950 -0.185 0.000 2.492 116 F HA 0.662 5.188 4.527 -0.001 0.000 0.327 116 F C -0.336 175.397 175.800 -0.112 0.000 1.079 116 F CA -0.912 56.972 58.000 -0.193 0.000 0.967 116 F CB 1.363 40.248 39.000 -0.191 0.000 1.169 116 F HN 0.318 nan 8.300 nan 0.000 0.472 117 L N 4.912 126.207 121.223 0.119 0.000 2.342 117 L HA 0.608 4.948 4.340 -0.001 0.000 0.276 117 L C -1.282 175.700 176.870 0.187 0.000 0.997 117 L CA -0.260 54.651 54.840 0.118 0.000 0.838 117 L CB 0.701 42.815 42.059 0.091 0.000 1.224 117 L HN 0.460 nan 8.230 nan 0.000 0.416 118 I N 4.607 125.284 120.570 0.178 0.000 2.362 118 I HA 0.479 4.648 4.170 -0.001 0.000 0.289 118 I C 0.411 176.694 176.117 0.276 0.000 0.994 118 I CA -0.322 61.142 61.300 0.274 0.000 1.158 118 I CB 1.944 40.013 38.000 0.115 0.000 1.315 118 I HN 0.720 nan 8.210 nan 0.000 0.451 119 T N 1.094 115.877 114.554 0.381 0.000 2.938 119 T HA 0.229 4.579 4.350 -0.001 0.000 0.285 119 T C 1.126 175.797 174.700 -0.047 0.000 1.028 119 T CA -0.847 61.298 62.100 0.075 0.000 1.005 119 T CB 1.233 70.118 68.868 0.027 0.000 1.157 119 T HN 0.646 nan 8.240 nan 0.000 0.550 120 N N 0.269 118.845 118.700 -0.207 0.000 2.364 120 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 120 N C 1.387 176.665 175.510 -0.386 0.000 1.022 120 N CA 1.158 54.022 53.050 -0.310 0.000 0.883 120 N CB -0.650 37.571 38.487 -0.444 0.000 0.965 120 N HN 0.651 nan 8.380 nan 0.000 0.438 121 F N 1.123 120.971 119.950 -0.170 0.000 2.234 121 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 121 F C 2.273 177.964 175.800 -0.183 0.000 1.087 121 F CA 1.050 58.923 58.000 -0.211 0.000 1.340 121 F CB -0.457 38.378 39.000 -0.274 0.000 1.031 121 F HN 0.142 nan 8.300 nan 0.000 0.500 122 H N -0.946 118.195 119.070 0.118 0.000 2.357 122 H HA -0.113 4.443 4.556 -0.001 0.000 0.301 122 H C 2.356 177.691 175.328 0.013 0.000 1.082 122 H CA 1.684 57.772 56.048 0.067 0.000 1.342 122 H CB -0.426 29.401 29.762 0.108 0.000 1.389 122 H HN 0.213 nan 8.280 nan 0.000 0.511 123 T N -1.051 113.563 114.554 0.100 0.000 3.035 123 T HA -0.065 4.285 4.350 -0.001 0.000 0.268 123 T C 1.615 176.312 174.700 -0.006 0.000 1.109 123 T CA 1.008 63.132 62.100 0.040 0.000 1.119 123 T CB 0.053 68.935 68.868 0.023 0.000 0.900 123 T HN 0.417 nan 8.240 nan 0.000 0.503 124 E N 1.396 121.579 120.200 -0.029 0.000 2.076 124 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 124 E C 2.352 178.915 176.600 -0.062 0.000 0.979 124 E CA 0.884 57.257 56.400 -0.045 0.000 0.807 124 E CB 0.034 29.707 29.700 -0.045 0.000 0.761 124 E HN 0.706 nan 8.360 nan 0.000 0.454 125 Q N -0.423 119.350 119.800 -0.046 0.000 2.319 125 Q HA 0.220 4.559 4.340 -0.001 0.000 0.202 125 Q C 0.370 176.288 176.000 -0.138 0.000 0.896 125 Q CA 0.281 56.031 55.803 -0.088 0.000 0.942 125 Q CB 0.718 29.418 28.738 -0.064 0.000 1.083 125 Q HN 0.210 nan 8.270 nan 0.000 0.510 126 M N 0.368 119.896 119.600 -0.120 0.000 2.501 126 M HA 0.355 4.834 4.480 -0.001 0.000 0.293 126 M C -1.388 174.825 176.300 -0.146 0.000 1.192 126 M CA -0.911 54.302 55.300 -0.144 0.000 0.886 126 M CB 2.449 35.041 32.600 -0.013 0.000 1.710 126 M HN -0.063 nan 8.290 nan 0.000 0.457 127 Y N 2.488 122.784 120.300 -0.006 0.000 2.677 127 Y HA -0.054 4.495 4.550 -0.001 0.000 0.335 127 Y C 1.568 177.452 175.900 -0.026 0.000 1.162 127 Y CA 0.067 58.171 58.100 0.007 0.000 1.483 127 Y CB 0.344 38.770 38.460 -0.057 0.000 1.209 127 Y HN 0.632 nan 8.280 nan 0.000 0.528 128 K N 2.758 123.273 120.400 0.192 0.000 2.152 128 K HA -0.275 4.045 4.320 -0.001 0.000 0.206 128 K C 1.556 178.227 176.600 0.119 0.000 1.048 128 K CA 2.096 58.456 56.287 0.122 0.000 0.933 128 K CB -0.428 32.138 32.500 0.110 0.000 0.721 128 K HN 0.866 nan 8.250 nan 0.000 0.447 129 H N 0.742 119.870 119.070 0.096 0.000 2.457 129 H HA 0.098 4.654 4.556 -0.001 0.000 0.294 129 H C 1.218 176.586 175.328 0.067 0.000 1.064 129 H CA 0.799 56.883 56.048 0.059 0.000 1.330 129 H CB 0.019 29.799 29.762 0.030 0.000 1.395 129 H HN 0.152 nan 8.280 nan 0.000 0.541 130 K N 0.666 120.795 120.400 -0.451 0.000 2.243 130 K HA 0.093 4.413 4.320 -0.001 0.000 0.201 130 K C 2.506 179.080 176.600 -0.044 0.000 1.051 130 K CA 0.143 56.270 56.287 -0.267 0.000 0.970 130 K CB 0.219 32.582 32.500 -0.229 0.000 0.755 130 K HN 0.317 nan 8.250 nan 0.000 0.465 131 L N 0.593 121.805 121.223 -0.018 0.000 2.056 131 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 131 L C 2.356 179.245 176.870 0.031 0.000 1.078 131 L CA 0.804 55.650 54.840 0.010 0.000 0.749 131 L CB -0.470 41.585 42.059 -0.006 0.000 0.901 131 L HN -0.117 nan 8.230 nan 0.000 0.433 132 V N -0.285 119.640 119.914 0.018 0.000 2.295 132 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 132 V C 2.125 178.231 176.094 0.019 0.000 1.049 132 V CA 1.950 64.257 62.300 0.011 0.000 1.024 132 V CB -0.504 31.337 31.823 0.031 0.000 0.648 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 D N -0.608 119.812 120.400 0.033 0.000 2.149 133 D HA -0.200 4.440 4.640 -0.001 0.000 0.198 133 D C 1.854 178.193 176.300 0.065 0.000 0.990 133 D CA 1.353 55.376 54.000 0.039 0.000 0.839 133 D CB -0.288 40.524 40.800 0.020 0.000 0.948 133 D HN 0.477 nan 8.370 nan 0.000 0.460 134 F N 1.049 120.978 119.950 -0.035 0.000 2.102 134 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 134 F C 2.162 177.988 175.800 0.045 0.000 1.105 134 F CA 0.986 58.989 58.000 0.005 0.000 1.239 134 F CB -0.296 38.665 39.000 -0.065 0.000 0.991 134 F HN -0.204 nan 8.300 nan 0.000 0.474 135 V N 0.899 120.742 119.914 -0.118 0.000 2.332 135 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 135 V C 2.486 178.520 176.094 -0.099 0.000 1.055 135 V CA 1.644 63.800 62.300 -0.241 0.000 1.038 135 V CB -0.715 30.958 31.823 -0.249 0.000 0.651 135 V HN 0.331 nan 8.190 nan 0.000 0.450 136 I N 0.127 120.663 120.570 -0.058 0.000 2.179 136 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 136 I C 2.452 178.562 176.117 -0.012 0.000 1.088 136 I CA 2.314 63.596 61.300 -0.029 0.000 1.357 136 I CB -1.562 36.428 38.000 -0.016 0.000 1.051 136 I HN 0.473 nan 8.210 nan 0.000 0.409 137 H N 0.831 119.829 119.070 -0.119 0.000 2.319 137 H HA -0.291 4.265 4.556 -0.001 0.000 0.297 137 H C 2.196 177.439 175.328 -0.142 0.000 1.097 137 H CA 2.271 58.244 56.048 -0.126 0.000 1.285 137 H CB -0.560 29.116 29.762 -0.144 0.000 1.368 137 H HN 0.219 nan 8.280 nan 0.000 0.495 138 F N 0.430 120.121 119.950 -0.432 0.000 2.095 138 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 138 F C 2.386 178.076 175.800 -0.183 0.000 1.104 138 F CA 1.960 59.737 58.000 -0.371 0.000 1.232 138 F CB -0.319 38.438 39.000 -0.404 0.000 0.987 138 F HN 0.210 nan 8.300 nan 0.000 0.475 139 M N -0.046 119.570 119.600 0.028 0.000 2.108 139 M HA -0.240 4.240 4.480 -0.001 0.000 0.261 139 M C 2.063 178.304 176.300 -0.097 0.000 1.066 139 M CA 2.047 57.344 55.300 -0.004 0.000 1.107 139 M CB -0.573 32.060 32.600 0.056 0.000 1.356 139 M HN 0.212 nan 8.290 nan 0.000 0.406 140 E N -0.262 119.864 120.200 -0.123 0.000 2.072 140 E HA -0.152 4.198 4.350 -0.001 0.000 0.190 140 E C 2.036 178.528 176.600 -0.180 0.000 0.982 140 E CA 0.784 57.113 56.400 -0.119 0.000 0.803 140 E CB 0.056 29.694 29.700 -0.104 0.000 0.755 140 E HN 0.394 nan 8.360 nan 0.000 0.453 141 E N 0.682 120.695 120.200 -0.310 0.000 2.158 141 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 141 E C 2.309 178.785 176.600 -0.206 0.000 0.982 141 E CA 0.539 56.763 56.400 -0.293 0.000 0.823 141 E CB -0.098 29.337 29.700 -0.441 0.000 0.766 141 E HN 0.471 nan 8.360 nan 0.000 0.468 142 I N -0.689 119.700 120.570 -0.303 0.000 2.315 142 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 142 I C 1.553 177.639 176.117 -0.052 0.000 1.117 142 I CA 1.381 62.571 61.300 -0.182 0.000 1.404 142 I CB -0.276 37.454 38.000 -0.451 0.000 1.071 142 I HN -0.235 nan 8.210 nan 0.000 0.419 143 D N 2.003 122.355 120.400 -0.080 0.000 2.097 143 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 143 D C 2.232 178.512 176.300 -0.034 0.000 0.989 143 D CA 1.464 55.442 54.000 -0.036 0.000 0.827 143 D CB -0.149 40.635 40.800 -0.027 0.000 0.966 143 D HN 0.439 nan 8.370 nan 0.000 0.456 144 K N 0.137 120.505 120.400 -0.052 0.000 2.097 144 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 144 K C 1.999 178.567 176.600 -0.053 0.000 1.050 144 K CA 0.960 57.218 56.287 -0.049 0.000 0.938 144 K CB 0.015 32.481 32.500 -0.057 0.000 0.718 144 K HN -0.001 nan 8.250 nan 0.000 0.442 145 E N 1.502 121.671 120.200 -0.053 0.000 2.106 145 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 145 E C 1.718 178.255 176.600 -0.105 0.000 0.984 145 E CA 1.002 57.347 56.400 -0.092 0.000 0.806 145 E CB -0.146 29.490 29.700 -0.107 0.000 0.750 145 E HN 0.215 nan 8.360 nan 0.000 0.458 146 I N 0.170 120.717 120.570 -0.039 0.000 2.208 146 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 146 I C 2.256 178.348 176.117 -0.042 0.000 1.097 146 I CA 1.268 62.551 61.300 -0.028 0.000 1.363 146 I CB -0.224 37.791 38.000 0.026 0.000 1.051 146 I HN 0.068 nan 8.210 nan 0.000 0.413 147 S N 0.172 115.850 115.700 -0.036 0.000 2.356 147 S HA -0.164 4.305 4.470 -0.001 0.000 0.223 147 S C 1.912 176.485 174.600 -0.045 0.000 1.032 147 S CA 1.140 59.320 58.200 -0.034 0.000 1.005 147 S CB -0.224 62.959 63.200 -0.028 0.000 0.867 147 S HN 0.404 nan 8.310 nan 0.000 0.449 148 E N 1.164 121.329 120.200 -0.058 0.000 2.110 148 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 148 E C 1.990 178.544 176.600 -0.077 0.000 0.988 148 E CA 0.807 57.168 56.400 -0.064 0.000 0.804 148 E CB -0.372 29.284 29.700 -0.074 0.000 0.745 148 E HN 0.545 nan 8.360 nan 0.000 0.458 149 M N 0.429 119.970 119.600 -0.099 0.000 2.117 149 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 149 M C 2.403 178.660 176.300 -0.071 0.000 1.065 149 M CA 1.414 56.649 55.300 -0.108 0.000 1.114 149 M CB -0.229 32.285 32.600 -0.143 0.000 1.361 149 M HN -0.054 nan 8.290 nan 0.000 0.408 150 K N 1.050 121.418 120.400 -0.054 0.000 2.026 150 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 150 K C 1.781 178.360 176.600 -0.034 0.000 1.048 150 K CA 1.321 57.586 56.287 -0.037 0.000 0.929 150 K CB -0.169 32.314 32.500 -0.028 0.000 0.713 150 K HN 0.285 nan 8.250 nan 0.000 0.439 151 L N 0.653 121.855 121.223 -0.035 0.000 2.042 151 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 151 L C 2.540 179.391 176.870 -0.031 0.000 1.076 151 L CA 1.219 56.042 54.840 -0.030 0.000 0.749 151 L CB -0.425 41.617 42.059 -0.029 0.000 0.893 151 L HN 0.205 nan 8.230 nan 0.000 0.432 152 S N -0.449 115.226 115.700 -0.041 0.000 2.353 152 S HA -0.170 4.299 4.470 -0.001 0.000 0.222 152 S C 2.037 176.617 174.600 -0.034 0.000 1.035 152 S CA 1.423 59.599 58.200 -0.041 0.000 1.025 152 S CB -0.282 62.884 63.200 -0.056 0.000 0.902 152 S HN 0.158 nan 8.310 nan 0.000 0.440 153 V N 2.403 122.295 119.914 -0.036 0.000 2.255 153 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 153 V C 1.972 178.053 176.094 -0.022 0.000 1.051 153 V CA 2.042 64.324 62.300 -0.029 0.000 1.018 153 V CB -1.086 30.719 31.823 -0.030 0.000 0.641 153 V HN 0.430 nan 8.190 nan 0.000 0.445 154 N N 0.309 118.997 118.700 -0.021 0.000 2.104 154 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 154 N C 1.848 177.351 175.510 -0.012 0.000 1.024 154 N CA 1.618 54.659 53.050 -0.015 0.000 0.853 154 N CB -0.442 38.036 38.487 -0.015 0.000 1.008 154 N HN 0.496 nan 8.380 nan 0.000 0.424 155 A N 1.522 124.333 122.820 -0.014 0.000 1.902 155 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 155 A C 2.090 179.670 177.584 -0.007 0.000 1.181 155 A CA 1.635 53.666 52.037 -0.010 0.000 0.623 155 A CB -0.565 18.427 19.000 -0.013 0.000 0.818 155 A HN 0.451 nan 8.150 nan 0.000 0.443 156 R N -0.483 120.011 120.500 -0.011 0.000 2.115 156 R HA 0.126 4.466 4.340 -0.001 0.000 0.226 156 R C 2.097 178.395 176.300 -0.003 0.000 1.100 156 R CA 1.364 57.460 56.100 -0.007 0.000 0.980 156 R CB -0.585 29.708 30.300 -0.012 0.000 0.875 156 R HN 0.287 nan 8.270 nan 0.000 0.445 157 A N 1.805 124.621 122.820 -0.006 0.000 1.933 157 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 157 A C 2.314 179.901 177.584 0.005 0.000 1.175 157 A CA 1.378 53.412 52.037 -0.004 0.000 0.628 157 A CB -0.566 18.429 19.000 -0.009 0.000 0.814 157 A HN 0.450 nan 8.150 nan 0.000 0.444 158 R N -0.262 120.241 120.500 0.006 0.000 2.073 158 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 158 R C 1.891 178.205 176.300 0.023 0.000 1.134 158 R CA 1.816 57.924 56.100 0.013 0.000 0.952 158 R CB -0.410 29.896 30.300 0.009 0.000 0.850 158 R HN 0.528 nan 8.270 nan 0.000 0.433 159 I N 0.178 120.760 120.570 0.019 0.000 2.361 159 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 159 I C 2.107 178.249 176.117 0.041 0.000 1.133 159 I CA 0.830 62.146 61.300 0.026 0.000 1.413 159 I CB -0.042 37.968 38.000 0.018 0.000 1.073 159 I HN 0.071 nan 8.210 nan 0.000 0.424 160 V N 0.801 120.737 119.914 0.035 0.000 2.379 160 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 160 V C 2.674 178.814 176.094 0.076 0.000 1.044 160 V CA 1.890 64.217 62.300 0.046 0.000 1.036 160 V CB -0.808 31.025 31.823 0.016 0.000 0.664 160 V HN 0.475 nan 8.190 nan 0.000 0.453 161 A N -0.399 122.458 122.820 0.061 0.000 1.898 161 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 161 A C 2.164 179.829 177.584 0.136 0.000 1.181 161 A CA 1.816 53.907 52.037 0.089 0.000 0.620 161 A CB -0.436 18.595 19.000 0.052 0.000 0.819 161 A HN 0.611 nan 8.150 nan 0.000 0.442 162 E N -0.846 119.412 120.200 0.096 0.000 2.077 162 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 162 E C 2.055 178.718 176.600 0.105 0.000 0.989 162 E CA 1.294 57.748 56.400 0.089 0.000 0.800 162 E CB -0.099 29.634 29.700 0.055 0.000 0.746 162 E HN 0.706 nan 8.360 nan 0.000 0.452 163 E N 0.380 120.644 120.200 0.107 0.000 2.110 163 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 163 E C 1.599 178.277 176.600 0.130 0.000 0.988 163 E CA 0.914 57.372 56.400 0.097 0.000 0.804 163 E CB -0.180 29.572 29.700 0.086 0.000 0.745 163 E HN 0.200 nan 8.360 nan 0.000 0.458 164 F N -0.305 119.674 119.950 0.048 0.000 2.098 164 F HA -0.064 4.462 4.527 -0.001 0.000 0.294 164 F C 1.761 177.663 175.800 0.170 0.000 1.107 164 F CA 0.816 58.858 58.000 0.071 0.000 1.234 164 F CB -0.219 38.838 39.000 0.095 0.000 1.002 164 F HN 0.091 nan 8.300 nan 0.000 0.472 165 L N 1.226 122.657 121.223 0.347 0.000 2.093 165 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 165 L C 2.369 179.373 176.870 0.223 0.000 1.085 165 L CA 2.022 57.056 54.840 0.323 0.000 0.755 165 L CB -1.299 40.889 42.059 0.215 0.000 0.904 165 L HN 0.295 nan 8.230 nan 0.000 0.435 166 K N -1.788 118.684 120.400 0.119 0.000 2.439 166 K HA -0.081 4.239 4.320 -0.001 0.000 0.197 166 K C 1.427 178.042 176.600 0.025 0.000 1.041 166 K CA 1.068 57.396 56.287 0.067 0.000 0.970 166 K CB -0.216 32.309 32.500 0.041 0.000 0.773 166 K HN 0.251 nan 8.250 nan 0.000 0.479 167 N N -0.079 118.595 118.700 -0.044 0.000 2.412 167 N HA 0.063 4.803 4.740 -0.001 0.000 0.184 167 N C -0.294 175.082 175.510 -0.224 0.000 1.101 167 N CA 0.194 53.143 53.050 -0.169 0.000 0.881 167 N CB 0.108 38.427 38.487 -0.281 0.000 0.969 167 N HN 0.071 nan 8.380 nan 0.000 0.459 168 F N 0.000 119.862 119.950 -0.147 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 168 F CA 0.000 57.928 58.000 -0.120 0.000 1.383 168 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574