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 3h4e_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQXXXX XXXXXXXTLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.198 177.300 -0.170 0.000 1.155 1 P CA 0.000 63.008 63.100 -0.154 0.000 0.800 1 P CB 0.000 31.617 31.700 -0.139 0.000 0.726 2 I N 1.100 121.630 120.570 -0.068 0.000 2.382 2 I HA 0.531 4.701 4.170 -0.001 0.000 0.286 2 I C -0.006 176.085 176.117 -0.043 0.000 1.002 2 I CA -0.882 60.399 61.300 -0.031 0.000 1.135 2 I CB 1.599 39.615 38.000 0.026 0.000 1.288 2 I HN 0.274 nan 8.210 nan 0.000 0.448 3 V N 2.893 122.778 119.914 -0.049 0.000 3.046 3 V HA 0.556 4.675 4.120 -0.001 0.000 0.316 3 V C -0.498 175.579 176.094 -0.029 0.000 1.104 3 V CA -0.978 61.295 62.300 -0.045 0.000 1.006 3 V CB 1.782 33.570 31.823 -0.058 0.000 1.058 3 V HN 0.731 nan 8.190 nan 0.000 0.440 4 Q N 3.172 122.956 119.800 -0.027 0.000 2.307 4 Q HA 0.330 4.670 4.340 -0.001 0.000 0.259 4 Q C 0.099 176.086 176.000 -0.022 0.000 0.998 4 Q CA 0.026 55.817 55.803 -0.020 0.000 0.923 4 Q CB 0.664 29.390 28.738 -0.019 0.000 1.196 4 Q HN 1.029 nan 8.270 nan 0.000 0.416 5 N N 2.811 121.500 118.700 -0.018 0.000 2.452 5 N HA 0.124 4.863 4.740 -0.001 0.000 0.296 5 N C 0.956 176.457 175.510 -0.015 0.000 1.304 5 N CA 0.467 53.506 53.050 -0.017 0.000 0.956 5 N CB -0.770 37.708 38.487 -0.015 0.000 1.106 5 N HN 0.425 nan 8.380 nan 0.000 0.555 6 L N -1.756 119.459 121.223 -0.013 0.000 2.179 6 L HA 0.148 4.488 4.340 -0.001 0.000 0.208 6 L C 2.180 179.044 176.870 -0.009 0.000 1.096 6 L CA 1.580 56.413 54.840 -0.011 0.000 0.779 6 L CB -1.887 40.165 42.059 -0.010 0.000 0.922 6 L HN 0.653 nan 8.230 nan 0.000 0.443 7 Q N -0.244 119.551 119.800 -0.009 0.000 2.322 7 Q HA 0.336 4.676 4.340 -0.001 0.000 0.203 7 Q C 1.502 177.497 176.000 -0.008 0.000 0.923 7 Q CA 0.346 56.145 55.803 -0.008 0.000 0.949 7 Q CB 0.121 28.855 28.738 -0.007 0.000 1.039 7 Q HN 0.902 nan 8.270 nan 0.000 0.496 8 G N 1.071 109.866 108.800 -0.009 0.000 2.143 8 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 8 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 8 G C -0.220 174.675 174.900 -0.008 0.000 0.991 8 G CA -0.063 45.032 45.100 -0.009 0.000 0.689 8 G HN 0.376 nan 8.290 nan 0.000 0.522 9 Q N -0.419 119.376 119.800 -0.008 0.000 2.222 9 Q HA 0.733 5.073 4.340 -0.001 0.000 0.252 9 Q C 0.228 176.225 176.000 -0.005 0.000 0.926 9 Q CA -0.827 54.973 55.803 -0.006 0.000 0.899 9 Q CB 1.187 29.922 28.738 -0.004 0.000 1.250 9 Q HN 0.167 nan 8.270 nan 0.000 0.441 10 M N 2.773 122.372 119.600 -0.002 0.000 2.108 10 M HA 0.355 4.835 4.480 -0.001 0.000 0.354 10 M C -0.562 175.744 176.300 0.010 0.000 1.229 10 M CA -0.406 54.895 55.300 0.001 0.000 1.081 10 M CB 0.451 33.054 32.600 0.005 0.000 1.606 10 M HN 0.621 nan 8.290 nan 0.000 0.467 11 V N 0.535 120.455 119.914 0.010 0.000 3.159 11 V HA 0.551 4.670 4.120 -0.001 0.000 0.308 11 V C -0.474 175.645 176.094 0.042 0.000 1.190 11 V CA -1.019 61.298 62.300 0.030 0.000 1.037 11 V CB 2.207 34.041 31.823 0.020 0.000 1.060 11 V HN 0.854 nan 8.190 nan 0.000 0.437 12 H N 2.379 121.441 119.070 -0.013 0.000 2.652 12 H HA 0.520 5.075 4.556 -0.001 0.000 0.349 12 H C -0.737 174.583 175.328 -0.014 0.000 1.099 12 H CA 0.366 56.406 56.048 -0.014 0.000 1.417 12 H CB 1.538 31.293 29.762 -0.013 0.000 1.457 12 H HN 0.951 nan 8.280 nan 0.000 0.568 13 Q N 4.274 123.680 119.800 -0.657 0.000 2.389 13 Q HA 0.310 4.649 4.340 -0.001 0.000 0.277 13 Q C -1.177 174.514 176.000 -0.516 0.000 1.082 13 Q CA -0.823 54.746 55.803 -0.390 0.000 0.810 13 Q CB 1.876 30.493 28.738 -0.202 0.000 1.374 13 Q HN 0.662 nan 8.270 nan 0.000 0.422 14 C N 2.738 121.916 119.300 -0.204 0.000 2.676 14 C HA 0.263 4.723 4.460 -0.001 0.000 0.416 14 C C 1.016 175.945 174.990 -0.102 0.000 1.299 14 C CA -0.406 58.555 59.018 -0.095 0.000 2.048 14 C CB -0.633 27.104 27.740 -0.006 0.000 2.713 14 C HN 0.826 nan 8.230 nan 0.000 0.624 15 I N 3.445 123.979 120.570 -0.061 0.000 2.648 15 I HA 0.144 4.314 4.170 -0.001 0.000 0.284 15 I C 0.793 176.895 176.117 -0.026 0.000 1.153 15 I CA 0.496 61.767 61.300 -0.049 0.000 1.426 15 I CB 0.724 38.711 38.000 -0.022 0.000 1.381 15 I HN 0.883 nan 8.210 nan 0.000 0.571 16 S N 6.870 122.553 115.700 -0.028 0.000 2.616 16 S HA 0.451 4.921 4.470 -0.001 0.000 0.277 16 S C -1.854 172.748 174.600 0.003 0.000 1.234 16 S CA -1.134 57.057 58.200 -0.015 0.000 1.028 16 S CB 1.464 64.651 63.200 -0.022 0.000 0.988 16 S HN 0.504 nan 8.310 nan 0.000 0.522 17 P HA -0.077 nan 4.420 nan 0.000 0.218 17 P C 1.547 178.860 177.300 0.021 0.000 1.148 17 P CA 0.923 64.033 63.100 0.018 0.000 0.822 17 P CB 0.039 31.747 31.700 0.013 0.000 0.784 18 R N -0.700 119.808 120.500 0.013 0.000 2.073 18 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 18 R C 1.925 178.242 176.300 0.028 0.000 1.134 18 R CA 2.053 58.162 56.100 0.016 0.000 0.952 18 R CB -0.952 29.352 30.300 0.006 0.000 0.850 18 R HN 0.058 nan 8.270 nan 0.000 0.433 19 T N 1.451 116.017 114.554 0.021 0.000 2.708 19 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 19 T C 1.795 176.544 174.700 0.083 0.000 1.037 19 T CA 1.451 63.570 62.100 0.031 0.000 1.146 19 T CB -0.161 68.701 68.868 -0.011 0.000 0.865 19 T HN 0.153 nan 8.240 nan 0.000 0.435 20 L N 1.099 122.367 121.223 0.075 0.000 2.013 20 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 20 L C 2.574 179.523 176.870 0.131 0.000 1.073 20 L CA 1.510 56.420 54.840 0.117 0.000 0.753 20 L CB -0.539 41.569 42.059 0.081 0.000 0.890 20 L HN 0.275 nan 8.230 nan 0.000 0.432 21 N N -0.291 118.457 118.700 0.081 0.000 2.171 21 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 21 N C 1.778 177.322 175.510 0.057 0.000 1.021 21 N CA 1.226 54.309 53.050 0.055 0.000 0.854 21 N CB -0.031 38.475 38.487 0.032 0.000 0.994 21 N HN 0.275 nan 8.380 nan 0.000 0.426 22 A N 0.443 123.311 122.820 0.080 0.000 1.908 22 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 22 A C 2.145 179.813 177.584 0.140 0.000 1.181 22 A CA 1.362 53.451 52.037 0.086 0.000 0.627 22 A CB -1.412 17.641 19.000 0.087 0.000 0.818 22 A HN 0.721 nan 8.150 nan 0.000 0.445 23 W N 0.466 121.767 121.300 0.002 0.000 2.355 23 W HA -0.156 4.504 4.660 -0.000 0.000 0.309 23 W C 1.784 178.314 176.519 0.017 0.000 1.206 23 W CA 1.849 59.207 57.345 0.021 0.000 1.284 23 W CB -0.239 29.247 29.460 0.042 0.000 1.145 23 W HN 0.184 nan 8.180 nan 0.000 0.502 24 V N 1.976 121.796 119.914 -0.156 0.000 2.392 24 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 24 V C 2.548 178.487 176.094 -0.260 0.000 1.059 24 V CA 1.999 64.136 62.300 -0.271 0.000 1.051 24 V CB -0.716 31.064 31.823 -0.073 0.000 0.658 24 V HN 0.049 nan 8.190 nan 0.000 0.455 25 K N -0.474 119.834 120.400 -0.153 0.000 2.103 25 K HA -0.017 4.303 4.320 -0.001 0.000 0.204 25 K C 2.100 178.599 176.600 -0.167 0.000 1.052 25 K CA 0.877 57.090 56.287 -0.123 0.000 0.945 25 K CB -0.808 31.657 32.500 -0.059 0.000 0.722 25 K HN 0.371 nan 8.250 nan 0.000 0.443 26 V N 1.242 121.039 119.914 -0.196 0.000 2.287 26 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 26 V C 2.445 178.325 176.094 -0.357 0.000 1.053 26 V CA 1.478 63.651 62.300 -0.211 0.000 1.027 26 V CB -0.302 31.446 31.823 -0.124 0.000 0.646 26 V HN -0.028 nan 8.190 nan 0.000 0.447 27 V N -0.479 119.082 119.914 -0.588 0.000 2.358 27 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 27 V C 2.347 178.231 176.094 -0.350 0.000 1.047 27 V CA 2.046 63.963 62.300 -0.637 0.000 1.035 27 V CB -0.640 30.705 31.823 -0.796 0.000 0.658 27 V HN 0.618 nan 8.190 nan 0.000 0.452 28 E N -0.197 119.862 120.200 -0.235 0.000 2.110 28 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 28 E C 2.200 178.747 176.600 -0.089 0.000 0.988 28 E CA 1.539 57.873 56.400 -0.111 0.000 0.804 28 E CB -0.040 29.604 29.700 -0.095 0.000 0.745 28 E HN 0.696 nan 8.360 nan 0.000 0.458 29 E N -0.281 119.849 120.200 -0.116 0.000 2.216 29 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 29 E C 1.409 177.960 176.600 -0.081 0.000 0.973 29 E CA 0.500 56.852 56.400 -0.080 0.000 0.851 29 E CB 0.421 30.080 29.700 -0.069 0.000 0.804 29 E HN -0.063 nan 8.360 nan 0.000 0.477 30 K N -0.341 119.980 120.400 -0.132 0.000 2.402 30 K HA 0.337 4.656 4.320 -0.001 0.000 0.204 30 K C 0.784 177.279 176.600 -0.175 0.000 1.056 30 K CA 0.526 56.742 56.287 -0.118 0.000 1.069 30 K CB 1.289 33.727 32.500 -0.103 0.000 0.888 30 K HN 0.087 nan 8.250 nan 0.000 0.546 31 A N 1.714 124.359 122.820 -0.293 0.000 5.318 31 A HA -0.300 4.019 4.320 -0.001 0.000 0.329 31 A C 0.359 177.473 177.584 -0.784 0.000 1.789 31 A CA 1.846 53.563 52.037 -0.533 0.000 0.711 31 A CB -1.632 17.297 19.000 -0.117 0.000 1.398 31 A HN 0.252 nan 8.150 nan 0.000 0.392 32 F N 0.969 120.849 119.950 -0.116 0.000 2.855 32 F HA 0.494 5.020 4.527 -0.001 0.000 0.317 32 F C 1.198 176.974 175.800 -0.041 0.000 1.169 32 F CA 0.372 58.297 58.000 -0.125 0.000 1.299 32 F CB 0.615 39.467 39.000 -0.248 0.000 0.962 32 F HN 0.457 nan 8.300 nan 0.000 0.506 33 S N 1.802 117.541 115.700 0.065 0.000 2.558 33 S HA 0.020 4.489 4.470 -0.001 0.000 0.291 33 S C -1.143 173.495 174.600 0.063 0.000 1.306 33 S CA -0.857 57.378 58.200 0.058 0.000 1.056 33 S CB 0.886 64.099 63.200 0.021 0.000 0.836 33 S HN 0.048 nan 8.310 nan 0.000 0.504 34 P HA -0.164 nan 4.420 nan 0.000 0.216 34 P C 1.294 178.630 177.300 0.060 0.000 1.150 34 P CA 1.089 64.224 63.100 0.058 0.000 0.843 34 P CB -0.056 31.670 31.700 0.044 0.000 0.787 35 E N -0.176 120.054 120.200 0.050 0.000 2.472 35 E HA -0.069 4.280 4.350 -0.001 0.000 0.200 35 E C 1.576 178.222 176.600 0.077 0.000 1.046 35 E CA 0.711 57.142 56.400 0.053 0.000 0.871 35 E CB -1.066 28.656 29.700 0.037 0.000 0.806 35 E HN 0.105 nan 8.360 nan 0.000 0.533 36 V N 1.395 121.359 119.914 0.083 0.000 2.626 36 V HA -0.192 3.928 4.120 -0.001 0.000 0.252 36 V C 2.347 178.582 176.094 0.235 0.000 1.067 36 V CA 1.198 63.576 62.300 0.130 0.000 1.081 36 V CB -0.407 31.445 31.823 0.048 0.000 0.686 36 V HN 0.249 nan 8.190 nan 0.000 0.468 37 I N 0.062 120.736 120.570 0.175 0.000 2.233 37 I HA -0.103 4.066 4.170 -0.001 0.000 0.243 37 I C -0.140 176.084 176.117 0.178 0.000 1.093 37 I CA 1.340 62.748 61.300 0.181 0.000 1.380 37 I CB -1.446 36.617 38.000 0.106 0.000 1.067 37 I HN 0.342 nan 8.210 nan 0.000 0.413 38 P HA -0.204 nan 4.420 nan 0.000 0.217 38 P C 1.711 179.062 177.300 0.086 0.000 1.148 38 P CA 1.462 64.611 63.100 0.082 0.000 0.828 38 P CB -0.014 31.720 31.700 0.057 0.000 0.783 39 M N -1.752 117.928 119.600 0.134 0.000 2.156 39 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 39 M C 1.870 178.259 176.300 0.148 0.000 1.067 39 M CA 1.591 56.977 55.300 0.144 0.000 1.131 39 M CB -1.263 31.452 32.600 0.191 0.000 1.368 39 M HN -0.175 nan 8.290 nan 0.000 0.416 40 F N -0.369 119.615 119.950 0.058 0.000 2.102 40 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 40 F C 2.550 178.207 175.800 -0.239 0.000 1.105 40 F CA 2.054 59.909 58.000 -0.242 0.000 1.239 40 F CB -1.024 37.782 39.000 -0.324 0.000 0.991 40 F HN 0.269 nan 8.300 nan 0.000 0.474 41 S N 0.019 115.653 115.700 -0.110 0.000 2.370 41 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 41 S C 2.238 176.689 174.600 -0.247 0.000 1.033 41 S CA 1.339 59.421 58.200 -0.198 0.000 1.011 41 S CB -0.833 62.358 63.200 -0.015 0.000 0.852 41 S HN 0.547 nan 8.310 nan 0.000 0.457 42 A N 1.106 123.832 122.820 -0.156 0.000 1.929 42 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 42 A C 2.144 179.623 177.584 -0.174 0.000 1.176 42 A CA 1.020 52.981 52.037 -0.128 0.000 0.628 42 A CB -0.647 18.317 19.000 -0.060 0.000 0.816 42 A HN 0.568 nan 8.150 nan 0.000 0.444 43 L N 0.611 121.704 121.223 -0.217 0.000 2.362 43 L HA -0.084 4.256 4.340 -0.001 0.000 0.219 43 L C 1.902 178.563 176.870 -0.347 0.000 1.134 43 L CA 1.276 55.981 54.840 -0.224 0.000 0.807 43 L CB -0.210 41.754 42.059 -0.159 0.000 0.927 43 L HN 0.551 nan 8.230 nan 0.000 0.447 44 S N -2.032 113.361 115.700 -0.512 0.000 2.574 44 S HA 0.041 4.510 4.470 -0.001 0.000 0.242 44 S C 0.512 174.917 174.600 -0.325 0.000 0.982 44 S CA -0.783 57.107 58.200 -0.517 0.000 0.977 44 S CB -0.726 61.951 63.200 -0.872 0.000 0.814 44 S HN 0.345 nan 8.310 nan 0.000 0.464 45 C N 2.505 121.662 119.300 -0.238 0.000 2.592 45 C HA 0.496 4.955 4.460 -0.001 0.000 0.408 45 C C 1.918 176.827 174.990 -0.135 0.000 1.436 45 C CA 1.208 60.129 59.018 -0.162 0.000 1.595 45 C CB -1.640 26.026 27.740 -0.123 0.000 2.487 45 C HN 1.367 nan 8.230 nan 0.000 0.610 46 G N 4.469 113.202 108.800 -0.112 0.000 2.148 46 G HA2 0.009 3.968 3.960 -0.001 0.000 0.254 46 G HA3 0.009 3.968 3.960 -0.001 0.000 0.254 46 G C 0.313 175.163 174.900 -0.084 0.000 0.981 46 G CA 0.351 45.399 45.100 -0.085 0.000 0.670 46 G HN 1.971 nan 8.290 nan 0.000 0.528 47 A N 0.631 123.383 122.820 -0.114 0.000 2.477 47 A HA 0.641 4.960 4.320 -0.001 0.000 0.246 47 A C 1.127 178.688 177.584 -0.039 0.000 1.078 47 A CA 1.137 53.116 52.037 -0.098 0.000 0.770 47 A CB 0.151 19.053 19.000 -0.162 0.000 1.011 47 A HN 1.827 nan 8.150 nan 0.000 0.494 48 T N 0.863 115.425 114.554 0.013 0.000 2.868 48 T HA 0.381 4.731 4.350 -0.001 0.000 0.292 48 T C -1.842 172.898 174.700 0.066 0.000 1.028 48 T CA -1.307 60.824 62.100 0.050 0.000 1.059 48 T CB 0.670 69.597 68.868 0.097 0.000 0.991 48 T HN 0.328 nan 8.240 nan 0.000 0.531 49 P HA -0.186 nan 4.420 nan 0.000 0.216 49 P C 1.752 179.148 177.300 0.160 0.000 1.154 49 P CA 1.257 64.459 63.100 0.170 0.000 0.865 49 P CB 0.005 31.695 31.700 -0.015 0.000 0.789 50 Q N -0.217 119.638 119.800 0.091 0.000 2.061 50 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 50 Q C 1.517 177.570 176.000 0.089 0.000 0.984 50 Q CA 1.867 57.720 55.803 0.084 0.000 0.846 50 Q CB -0.511 28.263 28.738 0.060 0.000 0.902 50 Q HN 0.183 nan 8.270 nan 0.000 0.421 51 D N 0.589 121.033 120.400 0.074 0.000 2.123 51 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 51 D C 2.094 178.402 176.300 0.013 0.000 0.992 51 D CA 1.039 55.059 54.000 0.034 0.000 0.833 51 D CB -0.269 40.528 40.800 -0.006 0.000 0.954 51 D HN 0.323 nan 8.370 nan 0.000 0.455 52 L N 0.909 122.148 121.223 0.026 0.000 2.042 52 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 52 L C 2.129 179.048 176.870 0.081 0.000 1.076 52 L CA 0.937 55.783 54.840 0.009 0.000 0.749 52 L CB -0.430 41.605 42.059 -0.040 0.000 0.893 52 L HN -0.002 nan 8.230 nan 0.000 0.432 53 N N -0.741 118.053 118.700 0.157 0.000 2.188 53 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 53 N C 1.841 177.428 175.510 0.128 0.000 1.018 53 N CA 1.695 54.842 53.050 0.163 0.000 0.858 53 N CB -0.422 38.169 38.487 0.174 0.000 0.989 53 N HN 0.287 nan 8.380 nan 0.000 0.426 54 T N 1.756 116.372 114.554 0.105 0.000 2.684 54 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 54 T C 2.101 176.883 174.700 0.137 0.000 1.036 54 T CA 1.082 63.244 62.100 0.103 0.000 1.148 54 T CB -0.094 68.821 68.868 0.079 0.000 0.863 54 T HN 0.208 nan 8.240 nan 0.000 0.436 55 M N 0.323 119.991 119.600 0.114 0.000 2.086 55 M HA -0.003 4.476 4.480 -0.001 0.000 0.261 55 M C 2.241 178.767 176.300 0.377 0.000 1.067 55 M CA 1.544 56.942 55.300 0.164 0.000 1.116 55 M CB -0.549 31.952 32.600 -0.166 0.000 1.348 55 M HN 0.193 nan 8.290 nan 0.000 0.407 56 L N -0.001 121.381 121.223 0.265 0.000 2.017 56 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 56 L C 2.014 179.032 176.870 0.247 0.000 1.073 56 L CA 0.994 56.006 54.840 0.286 0.000 0.745 56 L CB -0.914 41.240 42.059 0.159 0.000 0.894 56 L HN 0.358 nan 8.230 nan 0.000 0.432 57 N N -0.427 118.385 118.700 0.188 0.000 2.453 57 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 57 N C 1.784 177.378 175.510 0.140 0.000 1.041 57 N CA 1.634 54.771 53.050 0.146 0.000 0.900 57 N CB -0.372 38.185 38.487 0.117 0.000 0.961 57 N HN 0.459 nan 8.380 nan 0.000 0.443 58 T N -2.336 112.323 114.554 0.175 0.000 3.088 58 T HA 0.100 4.450 4.350 -0.001 0.000 0.259 58 T C 0.917 175.683 174.700 0.111 0.000 1.122 58 T CA -0.098 62.087 62.100 0.142 0.000 1.095 58 T CB -0.279 68.687 68.868 0.163 0.000 0.930 58 T HN -0.207 nan 8.240 nan 0.000 0.508 59 V N 2.152 122.146 119.914 0.134 0.000 2.529 59 V HA 0.436 4.555 4.120 -0.001 0.000 0.292 59 V C 1.722 177.861 176.094 0.075 0.000 1.028 59 V CA 0.389 62.734 62.300 0.074 0.000 1.074 59 V CB 0.750 32.639 31.823 0.110 0.000 0.958 59 V HN 0.542 nan 8.190 nan 0.000 0.481 60 G N 3.522 112.347 108.800 0.042 0.000 2.486 60 G HA2 0.283 4.243 3.960 -0.001 0.000 0.210 60 G HA3 0.283 4.243 3.960 -0.001 0.000 0.210 60 G C 0.784 175.696 174.900 0.021 0.000 1.168 60 G CA 0.596 45.714 45.100 0.029 0.000 0.820 60 G HN 0.895 nan 8.290 nan 0.000 0.544 61 G N -1.523 107.275 108.800 -0.003 0.000 2.531 61 G HA2 0.388 4.348 3.960 -0.001 0.000 0.253 61 G HA3 0.388 4.348 3.960 -0.001 0.000 0.253 61 G C 0.269 175.188 174.900 0.030 0.000 1.439 61 G CA -0.044 45.001 45.100 -0.092 0.000 1.056 61 G HN 0.438 nan 8.290 nan 0.000 0.555 62 H N -0.905 118.235 119.070 0.116 0.000 2.690 62 H HA -0.128 4.428 4.556 -0.001 0.000 0.309 62 H C 1.610 177.037 175.328 0.165 0.000 1.138 62 H CA 0.929 57.104 56.048 0.212 0.000 1.142 62 H CB -0.950 29.027 29.762 0.358 0.000 1.410 62 H HN 0.419 nan 8.280 nan 0.000 0.409 63 Q N -0.184 119.714 119.800 0.162 0.000 2.226 63 Q HA 0.030 4.370 4.340 -0.001 0.000 0.204 63 Q C 2.483 178.550 176.000 0.112 0.000 0.975 63 Q CA 1.185 57.061 55.803 0.122 0.000 0.866 63 Q CB -0.075 28.708 28.738 0.074 0.000 0.915 63 Q HN 0.687 nan 8.270 nan 0.000 0.440 64 A N 1.178 124.076 122.820 0.129 0.000 1.865 64 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 64 A C 2.348 179.987 177.584 0.091 0.000 1.191 64 A CA 2.085 54.189 52.037 0.112 0.000 0.623 64 A CB -0.793 18.289 19.000 0.138 0.000 0.826 64 A HN 0.370 nan 8.150 nan 0.000 0.444 65 A N -1.022 121.866 122.820 0.112 0.000 1.902 65 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 65 A C 2.152 179.698 177.584 -0.064 0.000 1.181 65 A CA 2.102 54.077 52.037 -0.102 0.000 0.623 65 A CB -0.512 18.247 19.000 -0.401 0.000 0.818 65 A HN 0.428 nan 8.150 nan 0.000 0.443 66 M N -1.013 118.621 119.600 0.056 0.000 2.213 66 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 66 M C 2.177 178.500 176.300 0.038 0.000 1.062 66 M CA 1.744 57.084 55.300 0.065 0.000 1.105 66 M CB -1.213 31.456 32.600 0.115 0.000 1.385 66 M HN 0.566 nan 8.290 nan 0.000 0.417 67 Q N 0.110 119.932 119.800 0.037 0.000 2.083 67 Q HA 0.033 4.373 4.340 -0.001 0.000 0.198 67 Q C 2.029 178.033 176.000 0.006 0.000 0.969 67 Q CA 1.457 57.276 55.803 0.028 0.000 0.838 67 Q CB -0.189 28.569 28.738 0.033 0.000 0.900 67 Q HN 0.457 nan 8.270 nan 0.000 0.436 68 M N -0.697 118.894 119.600 -0.015 0.000 2.108 68 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 68 M C 1.814 178.086 176.300 -0.046 0.000 1.066 68 M CA 1.174 56.451 55.300 -0.038 0.000 1.107 68 M CB -0.290 32.265 32.600 -0.074 0.000 1.356 68 M HN 0.322 nan 8.290 nan 0.000 0.406 69 L N 0.512 121.701 121.223 -0.057 0.000 2.046 69 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 69 L C 2.236 179.107 176.870 0.002 0.000 1.077 69 L CA 1.932 56.742 54.840 -0.049 0.000 0.747 69 L CB -0.677 41.347 42.059 -0.058 0.000 0.896 69 L HN 0.170 nan 8.230 nan 0.000 0.432 70 K N -0.544 119.869 120.400 0.022 0.000 2.063 70 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 70 K C 1.986 178.603 176.600 0.029 0.000 1.048 70 K CA 2.022 58.337 56.287 0.046 0.000 0.928 70 K CB -0.085 32.442 32.500 0.046 0.000 0.713 70 K HN 0.489 nan 8.250 nan 0.000 0.442 71 E N -0.716 119.488 120.200 0.006 0.000 2.077 71 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 71 E C 1.937 178.523 176.600 -0.023 0.000 0.989 71 E CA 1.633 58.028 56.400 -0.008 0.000 0.800 71 E CB -0.010 29.681 29.700 -0.013 0.000 0.746 71 E HN 0.309 nan 8.360 nan 0.000 0.452 72 T N 1.310 115.848 114.554 -0.027 0.000 2.746 72 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 72 T C 1.942 176.615 174.700 -0.046 0.000 1.039 72 T CA 0.873 62.948 62.100 -0.042 0.000 1.142 72 T CB -0.164 68.681 68.868 -0.039 0.000 0.866 72 T HN 0.107 nan 8.240 nan 0.000 0.444 73 I N 1.459 122.041 120.570 0.020 0.000 2.179 73 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 73 I C 2.400 178.496 176.117 -0.035 0.000 1.088 73 I CA 0.975 62.328 61.300 0.090 0.000 1.357 73 I CB -0.338 37.811 38.000 0.249 0.000 1.051 73 I HN 0.165 nan 8.210 nan 0.000 0.409 74 N N 0.812 119.498 118.700 -0.024 0.000 2.104 74 N HA -0.196 4.544 4.740 -0.001 0.000 0.190 74 N C 1.691 177.130 175.510 -0.118 0.000 1.024 74 N CA 1.309 54.327 53.050 -0.053 0.000 0.853 74 N CB -0.329 38.145 38.487 -0.021 0.000 1.008 74 N HN 0.435 nan 8.380 nan 0.000 0.424 75 E N 0.732 120.857 120.200 -0.124 0.000 2.038 75 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 75 E C 1.647 178.092 176.600 -0.259 0.000 1.000 75 E CA 0.975 57.286 56.400 -0.148 0.000 0.803 75 E CB -0.026 29.604 29.700 -0.117 0.000 0.750 75 E HN 0.310 nan 8.360 nan 0.000 0.448 76 E N 0.296 120.237 120.200 -0.432 0.000 2.160 76 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 76 E C 1.970 177.966 176.600 -1.007 0.000 0.991 76 E CA 1.060 56.954 56.400 -0.844 0.000 0.810 76 E CB -0.251 28.582 29.700 -1.444 0.000 0.742 76 E HN 0.278 nan 8.360 nan 0.000 0.466 77 A N 1.394 123.747 122.820 -0.777 0.000 1.898 77 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 77 A C 2.436 179.972 177.584 -0.080 0.000 1.181 77 A CA 1.831 53.631 52.037 -0.394 0.000 0.620 77 A CB -0.543 18.386 19.000 -0.119 0.000 0.819 77 A HN 0.264 nan 8.150 nan 0.000 0.442 78 A N -0.133 122.629 122.820 -0.098 0.000 1.902 78 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 78 A C 1.971 179.552 177.584 -0.005 0.000 1.181 78 A CA 2.213 54.234 52.037 -0.027 0.000 0.623 78 A CB -0.523 18.450 19.000 -0.044 0.000 0.818 78 A HN 0.534 nan 8.150 nan 0.000 0.443 79 E N -0.564 119.603 120.200 -0.054 0.000 2.085 79 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 79 E C 1.816 178.461 176.600 0.075 0.000 0.994 79 E CA 1.494 57.881 56.400 -0.022 0.000 0.801 79 E CB -0.434 29.226 29.700 -0.067 0.000 0.743 79 E HN 0.733 nan 8.360 nan 0.000 0.453 80 W N 1.331 122.599 121.300 -0.053 0.000 2.355 80 W HA -0.178 4.482 4.660 -0.001 0.000 0.309 80 W C 1.028 177.654 176.519 0.178 0.000 1.206 80 W CA 1.887 59.304 57.345 0.119 0.000 1.284 80 W CB -0.437 29.124 29.460 0.168 0.000 1.145 80 W HN 0.091 nan 8.180 nan 0.000 0.502 81 D N 0.018 120.589 120.400 0.284 0.000 2.123 81 D HA -0.216 4.424 4.640 -0.001 0.000 0.196 81 D C 2.222 178.544 176.300 0.037 0.000 0.992 81 D CA 1.577 55.675 54.000 0.164 0.000 0.833 81 D CB -0.519 40.371 40.800 0.151 0.000 0.954 81 D HN 0.230 nan 8.370 nan 0.000 0.455 82 R N 0.365 120.872 120.500 0.011 0.000 2.096 82 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 82 R C 2.026 178.262 176.300 -0.106 0.000 1.127 82 R CA 0.749 56.826 56.100 -0.038 0.000 0.968 82 R CB -0.175 30.104 30.300 -0.036 0.000 0.861 82 R HN 0.202 nan 8.270 nan 0.000 0.440 83 L N -0.024 121.102 121.223 -0.162 0.000 2.599 83 L HA 0.033 4.373 4.340 -0.001 0.000 0.230 83 L C -0.248 176.169 176.870 -0.755 0.000 1.141 83 L CA 0.344 54.947 54.840 -0.396 0.000 0.877 83 L CB 0.001 41.804 42.059 -0.427 0.000 1.009 83 L HN 0.249 nan 8.230 nan 0.000 0.447 84 H N -1.860 117.019 119.070 -0.319 0.000 2.895 84 H HA 0.298 4.854 4.556 -0.001 0.000 0.282 84 H C -2.491 172.753 175.328 -0.140 0.000 1.338 84 H CA -1.371 54.508 56.048 -0.281 0.000 1.595 84 H CB 0.463 29.950 29.762 -0.457 0.000 1.771 84 H HN -0.074 nan 8.280 nan 0.000 0.573 95 Q N 1.407 121.229 119.800 0.037 0.000 2.390 95 Q HA 0.558 4.897 4.340 -0.001 0.000 0.249 95 Q C 0.541 176.562 176.000 0.035 0.000 0.996 95 Q CA -0.535 55.292 55.803 0.041 0.000 0.899 95 Q CB 0.804 29.564 28.738 0.038 0.000 1.216 95 Q HN 0.492 nan 8.270 nan 0.000 0.465 96 M N 4.014 123.630 119.600 0.027 0.000 2.246 96 M HA 0.118 4.597 4.480 -0.001 0.000 0.350 96 M C 0.057 176.399 176.300 0.070 0.000 1.406 96 M CA -0.045 55.257 55.300 0.004 0.000 1.089 96 M CB 0.358 32.895 32.600 -0.105 0.000 1.782 96 M HN 0.710 nan 8.290 nan 0.000 0.457 97 R N 4.475 125.028 120.500 0.089 0.000 2.538 97 R HA 0.008 4.348 4.340 -0.001 0.000 0.282 97 R C -0.661 175.831 176.300 0.319 0.000 1.009 97 R CA 0.446 56.644 56.100 0.163 0.000 1.063 97 R CB 0.468 30.857 30.300 0.148 0.000 0.945 97 R HN 0.676 nan 8.270 nan 0.000 0.414 98 E N 4.721 125.060 120.200 0.231 0.000 2.283 98 E HA 0.274 4.624 4.350 -0.001 0.000 0.267 98 E C -2.210 174.447 176.600 0.095 0.000 1.045 98 E CA -2.099 54.400 56.400 0.166 0.000 0.884 98 E CB 1.191 30.944 29.700 0.088 0.000 1.106 98 E HN 0.544 nan 8.360 nan 0.000 0.408 99 P HA 0.153 nan 4.420 nan 0.000 0.279 99 P C -0.639 176.604 177.300 -0.095 0.000 1.239 99 P CA -0.377 62.405 63.100 -0.529 0.000 0.789 99 P CB 0.693 31.625 31.700 -1.281 0.000 0.933 100 R N 1.412 121.902 120.500 -0.016 0.000 2.574 100 R HA 0.308 4.648 4.340 -0.001 0.000 0.266 100 R C 1.986 178.280 176.300 -0.010 0.000 1.157 100 R CA -0.250 55.914 56.100 0.108 0.000 1.187 100 R CB -0.915 29.444 30.300 0.098 0.000 1.179 100 R HN 0.610 nan 8.270 nan 0.000 0.600 101 G N 0.039 108.921 108.800 0.137 0.000 2.440 101 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 101 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 101 G C 1.234 176.131 174.900 -0.005 0.000 1.154 101 G CA 1.207 46.349 45.100 0.071 0.000 0.767 101 G HN 0.598 nan 8.290 nan 0.000 0.552 102 S N 0.239 115.933 115.700 -0.009 0.000 2.522 102 S HA -0.010 4.459 4.470 -0.001 0.000 0.227 102 S C 1.583 176.124 174.600 -0.098 0.000 0.986 102 S CA 1.263 59.439 58.200 -0.041 0.000 0.929 102 S CB -0.001 63.196 63.200 -0.005 0.000 0.769 102 S HN 0.276 nan 8.310 nan 0.000 0.529 103 D N 2.054 122.382 120.400 -0.120 0.000 2.120 103 D HA 0.109 4.749 4.640 -0.001 0.000 0.202 103 D C 1.867 178.001 176.300 -0.277 0.000 0.972 103 D CA 0.906 54.834 54.000 -0.120 0.000 0.837 103 D CB -0.302 40.438 40.800 -0.101 0.000 0.989 103 D HN 0.425 nan 8.370 nan 0.000 0.469 104 I N 1.284 121.568 120.570 -0.476 0.000 2.286 104 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 104 I C 2.116 177.747 176.117 -0.809 0.000 1.115 104 I CA 0.922 61.819 61.300 -0.671 0.000 1.392 104 I CB -0.108 37.302 38.000 -0.984 0.000 1.065 104 I HN -0.096 nan 8.210 nan 0.000 0.418 105 A N 0.239 122.612 122.820 -0.744 0.000 2.238 105 A HA 0.305 4.624 4.320 -0.001 0.000 0.208 105 A C 1.881 179.083 177.584 -0.637 0.000 1.177 105 A CA 0.696 52.028 52.037 -1.176 0.000 0.804 105 A CB -0.747 17.955 19.000 -0.496 0.000 0.823 105 A HN 0.569 nan 8.150 nan 0.000 0.482 106 G N -1.684 106.900 108.800 -0.360 0.000 2.168 106 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 106 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 106 G C 0.951 175.813 174.900 -0.064 0.000 0.977 106 G CA 1.148 46.164 45.100 -0.139 0.000 0.659 106 G HN 0.447 nan 8.290 nan 0.000 0.533 107 T N 0.085 114.595 114.554 -0.074 0.000 2.896 107 T HA 0.095 4.445 4.350 -0.001 0.000 0.263 107 T C 2.332 177.029 174.700 -0.005 0.000 1.050 107 T CA 2.392 64.478 62.100 -0.023 0.000 1.140 107 T CB -0.119 68.739 68.868 -0.018 0.000 0.877 107 T HN 1.033 nan 8.240 nan 0.000 0.457 108 T N -0.398 114.154 114.554 -0.004 0.000 3.145 108 T HA 0.353 4.703 4.350 -0.001 0.000 0.281 108 T C 0.424 175.148 174.700 0.040 0.000 1.003 108 T CA -0.452 61.659 62.100 0.018 0.000 0.901 108 T CB 0.079 68.962 68.868 0.025 0.000 1.112 108 T HN 0.279 nan 8.240 nan 0.000 0.535 109 S N 1.214 116.939 115.700 0.041 0.000 2.607 109 S HA 0.742 5.211 4.470 -0.001 0.000 0.303 109 S C 0.014 174.629 174.600 0.024 0.000 1.086 109 S CA -0.559 57.685 58.200 0.075 0.000 0.995 109 S CB 1.704 65.020 63.200 0.193 0.000 1.084 109 S HN 0.489 nan 8.310 nan 0.000 0.507 110 T N -0.352 114.198 114.554 -0.007 0.000 2.912 110 T HA 0.457 4.807 4.350 -0.001 0.000 0.280 110 T C 1.024 175.694 174.700 -0.049 0.000 0.989 110 T CA -0.781 61.297 62.100 -0.036 0.000 0.995 110 T CB 0.758 69.589 68.868 -0.061 0.000 1.077 110 T HN 0.555 nan 8.240 nan 0.000 0.531 111 L N 0.639 121.820 121.223 -0.069 0.000 2.083 111 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 111 L C 2.829 179.623 176.870 -0.128 0.000 1.083 111 L CA 1.954 56.732 54.840 -0.103 0.000 0.752 111 L CB -1.155 40.804 42.059 -0.166 0.000 0.899 111 L HN 0.956 nan 8.230 nan 0.000 0.433 112 Q N -0.300 119.420 119.800 -0.132 0.000 2.050 112 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 112 Q C 1.930 177.817 176.000 -0.187 0.000 0.980 112 Q CA 2.300 58.016 55.803 -0.145 0.000 0.840 112 Q CB -0.234 28.426 28.738 -0.130 0.000 0.898 112 Q HN 0.716 nan 8.270 nan 0.000 0.424 113 E N 0.407 120.468 120.200 -0.231 0.000 2.051 113 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 113 E C 2.249 178.643 176.600 -0.344 0.000 0.991 113 E CA 1.372 57.505 56.400 -0.446 0.000 0.799 113 E CB -0.083 29.322 29.700 -0.492 0.000 0.748 113 E HN 0.473 nan 8.360 nan 0.000 0.449 114 Q N 0.503 120.275 119.800 -0.046 0.000 2.077 114 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 114 Q C 2.283 178.328 176.000 0.076 0.000 0.989 114 Q CA 1.391 57.276 55.803 0.136 0.000 0.853 114 Q CB -0.219 28.571 28.738 0.087 0.000 0.907 114 Q HN 0.353 nan 8.270 nan 0.000 0.418 115 I N 0.180 120.741 120.570 -0.016 0.000 2.286 115 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 115 I C 2.310 178.418 176.117 -0.015 0.000 1.115 115 I CA 1.018 62.315 61.300 -0.005 0.000 1.392 115 I CB -0.664 37.313 38.000 -0.038 0.000 1.065 115 I HN 0.302 nan 8.210 nan 0.000 0.418 116 G N 0.629 109.359 108.800 -0.116 0.000 2.459 116 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 116 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 116 G C 1.358 176.224 174.900 -0.057 0.000 1.183 116 G CA 0.399 45.403 45.100 -0.160 0.000 0.776 116 G HN 0.297 nan 8.290 nan 0.000 0.552 117 W N 0.624 121.913 121.300 -0.018 0.000 2.338 117 W HA 0.034 4.694 4.660 -0.001 0.000 0.304 117 W C 2.801 179.333 176.519 0.020 0.000 1.212 117 W CA 0.958 58.289 57.345 -0.024 0.000 1.264 117 W CB -0.802 28.621 29.460 -0.062 0.000 1.142 117 W HN 0.239 nan 8.180 nan 0.000 0.512 118 M N -0.390 119.351 119.600 0.235 0.000 2.229 118 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 118 M C 1.690 178.059 176.300 0.115 0.000 1.063 118 M CA 2.115 57.499 55.300 0.141 0.000 1.114 118 M CB -0.573 32.085 32.600 0.097 0.000 1.387 118 M HN -0.094 nan 8.290 nan 0.000 0.420 119 T N -3.857 110.764 114.554 0.112 0.000 3.092 119 T HA 0.109 4.459 4.350 -0.001 0.000 0.258 119 T C 0.473 175.232 174.700 0.099 0.000 1.031 119 T CA -0.428 61.721 62.100 0.081 0.000 0.925 119 T CB -0.338 68.559 68.868 0.049 0.000 1.036 119 T HN 0.309 nan 8.240 nan 0.000 0.544 120 H N 2.123 121.221 119.070 0.047 0.000 2.745 120 H HA 0.287 4.843 4.556 -0.001 0.000 0.373 120 H C -0.479 174.876 175.328 0.045 0.000 1.226 120 H CA 0.381 56.456 56.048 0.046 0.000 1.435 120 H CB 0.745 30.557 29.762 0.083 0.000 1.461 120 H HN 0.338 nan 8.280 nan 0.000 0.616 121 N N 3.118 121.510 118.700 -0.514 0.000 2.573 121 N HA 0.267 5.006 4.740 -0.001 0.000 0.262 121 N C -2.784 172.594 175.510 -0.221 0.000 1.029 121 N CA -1.251 51.646 53.050 -0.255 0.000 0.882 121 N CB 1.185 39.550 38.487 -0.205 0.000 1.204 121 N HN 0.314 nan 8.380 nan 0.000 0.519 122 P HA 0.429 nan 4.420 nan 0.000 0.276 122 P C -2.793 174.628 177.300 0.202 0.000 1.244 122 P CA -1.425 61.729 63.100 0.089 0.000 0.801 122 P CB 0.272 32.029 31.700 0.095 0.000 1.006 123 P HA 0.255 nan 4.420 nan 0.000 0.274 123 P C -0.516 176.874 177.300 0.151 0.000 1.231 123 P CA 0.107 63.307 63.100 0.166 0.000 0.790 123 P CB 0.460 32.218 31.700 0.097 0.000 0.951 124 I N 3.795 124.460 120.570 0.158 0.000 2.359 124 I HA 0.224 4.393 4.170 -0.001 0.000 0.284 124 I C -2.097 174.028 176.117 0.013 0.000 1.018 124 I CA -2.425 58.913 61.300 0.064 0.000 1.173 124 I CB 1.723 39.722 38.000 -0.001 0.000 1.326 124 I HN 0.087 nan 8.210 nan 0.000 0.462 125 P HA 0.022 nan 4.420 nan 0.000 0.237 125 P C 1.303 178.516 177.300 -0.145 0.000 1.788 125 P CA -0.164 62.907 63.100 -0.049 0.000 1.061 125 P CB -0.033 31.644 31.700 -0.039 0.000 1.967 126 V N 0.147 119.957 119.914 -0.174 0.000 2.469 126 V HA -0.166 3.953 4.120 -0.001 0.000 0.251 126 V C 2.206 178.159 176.094 -0.235 0.000 1.064 126 V CA 2.255 64.370 62.300 -0.308 0.000 1.066 126 V CB -1.988 29.660 31.823 -0.292 0.000 0.667 126 V HN 0.329 nan 8.190 nan 0.000 0.461 127 G N 0.079 108.810 108.800 -0.114 0.000 2.459 127 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 127 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 127 G C 1.516 176.344 174.900 -0.119 0.000 1.183 127 G CA 0.952 46.007 45.100 -0.075 0.000 0.776 127 G HN 0.540 nan 8.290 nan 0.000 0.552 128 E N 0.293 120.415 120.200 -0.130 0.000 2.152 128 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 128 E C 2.611 179.097 176.600 -0.189 0.000 0.983 128 E CA 0.242 56.565 56.400 -0.129 0.000 0.818 128 E CB -0.084 29.565 29.700 -0.086 0.000 0.758 128 E HN 0.533 nan 8.360 nan 0.000 0.467 129 I N 0.301 120.696 120.570 -0.291 0.000 2.202 129 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 129 I C 2.448 178.096 176.117 -0.781 0.000 1.091 129 I CA 0.975 61.984 61.300 -0.486 0.000 1.368 129 I CB -0.314 37.299 38.000 -0.645 0.000 1.058 129 I HN 0.043 nan 8.210 nan 0.000 0.410 130 Y N 2.090 121.882 120.300 -0.848 0.000 2.181 130 Y HA -0.294 4.256 4.550 -0.001 0.000 0.288 130 Y C 2.550 178.240 175.900 -0.350 0.000 1.146 130 Y CA 1.691 59.331 58.100 -0.767 0.000 1.164 130 Y CB -0.520 37.653 38.460 -0.477 0.000 0.982 130 Y HN 0.057 nan 8.280 nan 0.000 0.515 131 K N 0.185 120.438 120.400 -0.245 0.000 2.103 131 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 131 K C 2.457 179.014 176.600 -0.072 0.000 1.048 131 K CA 1.663 57.856 56.287 -0.157 0.000 0.930 131 K CB -0.276 32.159 32.500 -0.109 0.000 0.716 131 K HN 0.224 nan 8.250 nan 0.000 0.444 132 R N -0.507 119.942 120.500 -0.086 0.000 2.091 132 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 132 R C 1.854 178.266 176.300 0.186 0.000 1.136 132 R CA 2.019 58.139 56.100 0.034 0.000 0.959 132 R CB -0.222 30.103 30.300 0.042 0.000 0.856 132 R HN 0.349 nan 8.270 nan 0.000 0.437 133 W N 0.484 121.786 121.300 0.003 0.000 2.358 133 W HA -0.070 4.590 4.660 -0.001 0.000 0.303 133 W C 1.973 178.456 176.519 -0.060 0.000 1.208 133 W CA 0.401 57.750 57.345 0.007 0.000 1.274 133 W CB -0.930 28.581 29.460 0.084 0.000 1.138 133 W HN 0.123 nan 8.180 nan 0.000 0.515 134 I N -0.067 120.547 120.570 0.073 0.000 2.226 134 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 134 I C 2.294 178.341 176.117 -0.118 0.000 1.100 134 I CA 1.372 62.605 61.300 -0.110 0.000 1.374 134 I CB -0.626 37.197 38.000 -0.294 0.000 1.057 134 I HN -0.173 nan 8.210 nan 0.000 0.413 135 I N 0.301 120.841 120.570 -0.049 0.000 2.315 135 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 135 I C 2.479 178.586 176.117 -0.016 0.000 1.117 135 I CA 1.254 62.533 61.300 -0.034 0.000 1.404 135 I CB -0.258 37.764 38.000 0.036 0.000 1.071 135 I HN 0.232 nan 8.210 nan 0.000 0.419 136 L N 0.522 121.761 121.223 0.028 0.000 1.990 136 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 136 L C 2.700 179.554 176.870 -0.027 0.000 1.072 136 L CA 1.930 56.783 54.840 0.021 0.000 0.755 136 L CB -1.176 40.919 42.059 0.059 0.000 0.889 136 L HN 0.323 nan 8.230 nan 0.000 0.432 137 G N -0.268 108.509 108.800 -0.038 0.000 2.440 137 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 137 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 137 G C 1.609 176.422 174.900 -0.145 0.000 1.154 137 G CA 0.645 45.695 45.100 -0.084 0.000 0.767 137 G HN 0.244 nan 8.290 nan 0.000 0.552 138 L N 0.452 121.582 121.223 -0.156 0.000 2.042 138 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 138 L C 2.777 179.559 176.870 -0.146 0.000 1.076 138 L CA 0.936 55.668 54.840 -0.180 0.000 0.749 138 L CB -0.460 41.504 42.059 -0.158 0.000 0.893 138 L HN 0.143 nan 8.230 nan 0.000 0.432 139 N N 0.411 119.058 118.700 -0.088 0.000 2.104 139 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 139 N C 1.749 177.208 175.510 -0.085 0.000 1.024 139 N CA 1.278 54.291 53.050 -0.060 0.000 0.853 139 N CB -0.174 38.297 38.487 -0.027 0.000 1.008 139 N HN 0.345 nan 8.380 nan 0.000 0.424 140 K N 0.733 121.073 120.400 -0.100 0.000 2.020 140 K HA -0.079 4.240 4.320 -0.001 0.000 0.212 140 K C 2.164 178.669 176.600 -0.159 0.000 1.050 140 K CA 1.090 57.315 56.287 -0.103 0.000 0.929 140 K CB -0.290 32.151 32.500 -0.098 0.000 0.714 140 K HN 0.159 nan 8.250 nan 0.000 0.443 141 I N 0.781 121.178 120.570 -0.287 0.000 2.163 141 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 141 I C 2.292 178.134 176.117 -0.459 0.000 1.085 141 I CA 1.113 62.090 61.300 -0.539 0.000 1.347 141 I CB -0.394 37.037 38.000 -0.947 0.000 1.044 141 I HN -0.032 nan 8.210 nan 0.000 0.408 142 V N 0.696 120.449 119.914 -0.269 0.000 2.287 142 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 142 V C 2.624 178.713 176.094 -0.007 0.000 1.053 142 V CA 1.931 64.186 62.300 -0.076 0.000 1.027 142 V CB -0.737 31.079 31.823 -0.011 0.000 0.646 142 V HN 0.371 nan 8.190 nan 0.000 0.447 143 R N -0.996 119.489 120.500 -0.027 0.000 2.083 143 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 143 R C 2.390 178.711 176.300 0.036 0.000 1.137 143 R CA 1.794 57.895 56.100 0.001 0.000 0.951 143 R CB -0.316 29.975 30.300 -0.015 0.000 0.851 143 R HN 0.440 nan 8.270 nan 0.000 0.434 144 M N -0.851 118.779 119.600 0.050 0.000 2.117 144 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 144 M C 1.246 177.697 176.300 0.252 0.000 1.065 144 M CA 1.530 56.911 55.300 0.134 0.000 1.114 144 M CB -0.088 32.611 32.600 0.165 0.000 1.361 144 M HN 0.140 nan 8.290 nan 0.000 0.408 145 Y N -0.262 120.018 120.300 -0.034 0.000 2.529 145 Y HA 0.163 4.713 4.550 0.001 0.000 0.290 145 Y C 1.341 177.251 175.900 0.017 0.000 1.177 145 Y CA -0.479 57.625 58.100 0.007 0.000 1.305 145 Y CB -0.654 37.834 38.460 0.046 0.000 1.047 145 Y HN 0.006 nan 8.280 nan 0.000 0.522 146 S N 1.910 117.694 115.700 0.140 0.000 2.481 146 S HA 0.066 4.535 4.470 -0.001 0.000 0.282 146 S C -1.295 173.323 174.600 0.031 0.000 1.243 146 S CA -1.187 57.053 58.200 0.067 0.000 1.078 146 S CB 0.680 63.898 63.200 0.031 0.000 0.916 146 S HN 0.111 nan 8.310 nan 0.000 0.495 147 P HA 0.061 nan 4.420 nan 0.000 0.217 147 P C -0.088 177.206 177.300 -0.010 0.000 1.151 147 P CA 0.861 63.961 63.100 -0.000 0.000 0.828 147 P CB 0.076 31.778 31.700 0.004 0.000 0.788 148 T N -1.317 113.227 114.554 -0.016 0.000 2.876 148 T HA 0.380 4.730 4.350 -0.001 0.000 0.289 148 T C -0.349 174.326 174.700 -0.043 0.000 1.014 148 T CA -0.612 61.473 62.100 -0.026 0.000 0.986 148 T CB 1.853 70.706 68.868 -0.026 0.000 1.021 148 T HN -0.182 nan 8.240 nan 0.000 0.458 149 S N 0.797 116.473 115.700 -0.040 0.000 2.576 149 S HA 0.160 4.629 4.470 -0.001 0.000 0.276 149 S C 1.390 175.939 174.600 -0.086 0.000 1.339 149 S CA -0.637 57.531 58.200 -0.053 0.000 1.039 149 S CB 0.044 63.224 63.200 -0.033 0.000 0.902 149 S HN 0.631 nan 8.310 nan 0.000 0.516 150 I N 4.725 125.217 120.570 -0.130 0.000 2.567 150 I HA -0.046 4.124 4.170 -0.001 0.000 0.257 150 I C 1.534 177.575 176.117 -0.127 0.000 1.184 150 I CA 1.354 62.516 61.300 -0.229 0.000 1.451 150 I CB -0.363 37.438 38.000 -0.333 0.000 1.089 150 I HN 0.773 nan 8.210 nan 0.000 0.441 151 L N -0.093 121.099 121.223 -0.051 0.000 2.376 151 L HA -0.083 4.256 4.340 -0.001 0.000 0.219 151 L C 1.065 177.952 176.870 0.028 0.000 1.133 151 L CA 0.674 55.517 54.840 0.006 0.000 0.816 151 L CB -0.655 41.408 42.059 0.007 0.000 0.933 151 L HN 0.168 nan 8.230 nan 0.000 0.449 152 D N 0.452 120.859 120.400 0.011 0.000 2.342 152 D HA 0.179 4.819 4.640 -0.001 0.000 0.221 152 D C 0.718 177.051 176.300 0.056 0.000 1.101 152 D CA 0.302 54.318 54.000 0.028 0.000 0.837 152 D CB 0.184 40.990 40.800 0.011 0.000 0.938 152 D HN 0.198 nan 8.370 nan 0.000 0.508 153 I N 0.530 121.148 120.570 0.081 0.000 2.287 153 I HA 0.716 4.886 4.170 -0.001 0.000 0.290 153 I C 0.673 176.992 176.117 0.335 0.000 1.069 153 I CA -0.798 60.604 61.300 0.169 0.000 1.237 153 I CB -0.278 37.781 38.000 0.099 0.000 1.418 153 I HN 0.035 nan 8.210 nan 0.000 0.481 154 R N 4.059 124.715 120.500 0.260 0.000 2.575 154 R HA 0.727 5.067 4.340 -0.001 0.000 0.293 154 R C -0.156 176.136 176.300 -0.012 0.000 0.983 154 R CA -0.534 55.652 56.100 0.145 0.000 0.887 154 R CB 0.664 31.000 30.300 0.061 0.000 1.184 154 R HN 1.116 nan 8.270 nan 0.000 0.445 155 Q N 1.654 121.186 119.800 -0.448 0.000 2.255 155 Q HA 0.280 4.620 4.340 -0.001 0.000 0.280 155 Q C 0.754 176.659 176.000 -0.159 0.000 1.068 155 Q CA 0.622 56.128 55.803 -0.495 0.000 0.911 155 Q CB 0.618 28.849 28.738 -0.845 0.000 1.157 155 Q HN 0.994 nan 8.270 nan 0.000 0.380 156 G N 4.676 113.450 108.800 -0.043 0.000 2.647 156 G HA2 0.034 3.994 3.960 -0.001 0.000 0.234 156 G HA3 0.034 3.994 3.960 -0.001 0.000 0.234 156 G C -1.891 172.993 174.900 -0.026 0.000 1.252 156 G CA -1.008 44.085 45.100 -0.012 0.000 0.846 156 G HN 0.669 nan 8.290 nan 0.000 0.589 157 P HA 0.108 nan 4.420 nan 0.000 0.222 157 P C 1.608 178.906 177.300 -0.003 0.000 1.153 157 P CA 2.091 65.181 63.100 -0.016 0.000 0.798 157 P CB 0.243 31.937 31.700 -0.011 0.000 0.796 158 K N -0.087 120.317 120.400 0.008 0.000 2.353 158 K HA 0.087 4.407 4.320 -0.001 0.000 0.195 158 K C 0.810 177.429 176.600 0.031 0.000 1.031 158 K CA 0.112 56.410 56.287 0.017 0.000 1.079 158 K CB -0.597 31.913 32.500 0.016 0.000 0.857 158 K HN 0.229 nan 8.250 nan 0.000 0.535 159 E N 2.110 122.332 120.200 0.037 0.000 2.259 159 E HA 0.181 4.531 4.350 -0.001 0.000 0.281 159 E C -2.559 174.097 176.600 0.095 0.000 1.037 159 E CA -2.407 54.030 56.400 0.063 0.000 0.854 159 E CB 0.878 30.621 29.700 0.072 0.000 1.051 159 E HN 0.121 nan 8.360 nan 0.000 0.409 160 P HA -0.063 nan 4.420 nan 0.000 0.266 160 P C 0.032 177.464 177.300 0.221 0.000 1.195 160 P CA -0.029 63.156 63.100 0.140 0.000 0.768 160 P CB 0.325 32.088 31.700 0.106 0.000 0.838 161 F N 3.511 123.514 119.950 0.089 0.000 2.120 161 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 161 F C 2.390 178.294 175.800 0.175 0.000 1.095 161 F CA 1.660 59.750 58.000 0.149 0.000 1.249 161 F CB -0.340 38.723 39.000 0.105 0.000 0.995 161 F HN 0.272 nan 8.300 nan 0.000 0.480 162 R N 0.326 120.880 120.500 0.089 0.000 2.083 162 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 162 R C 1.888 178.167 176.300 -0.035 0.000 1.137 162 R CA 2.193 58.279 56.100 -0.023 0.000 0.951 162 R CB -0.658 29.670 30.300 0.046 0.000 0.851 162 R HN 0.228 nan 8.270 nan 0.000 0.434 163 D N -0.528 119.894 120.400 0.036 0.000 2.149 163 D HA -0.203 4.437 4.640 -0.001 0.000 0.198 163 D C 1.572 177.906 176.300 0.056 0.000 0.990 163 D CA 1.187 55.215 54.000 0.047 0.000 0.839 163 D CB -0.418 40.425 40.800 0.072 0.000 0.948 163 D HN 0.388 nan 8.370 nan 0.000 0.460 164 Y N 1.391 121.652 120.300 -0.064 0.000 2.220 164 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 164 Y C 2.068 177.909 175.900 -0.099 0.000 1.129 164 Y CA 0.900 58.962 58.100 -0.063 0.000 1.161 164 Y CB -0.416 38.015 38.460 -0.048 0.000 0.997 164 Y HN -0.192 nan 8.280 nan 0.000 0.522 165 V N 0.968 120.556 119.914 -0.544 0.000 2.407 165 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 165 V C 2.081 178.103 176.094 -0.120 0.000 1.055 165 V CA 2.156 64.150 62.300 -0.510 0.000 1.049 165 V CB -0.731 30.815 31.823 -0.461 0.000 0.662 165 V HN 0.366 nan 8.190 nan 0.000 0.455 166 D N 0.126 120.482 120.400 -0.073 0.000 2.104 166 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 166 D C 2.450 178.758 176.300 0.014 0.000 0.994 166 D CA 1.371 55.377 54.000 0.010 0.000 0.830 166 D CB -0.251 40.551 40.800 0.004 0.000 0.959 166 D HN 0.399 nan 8.370 nan 0.000 0.452 167 R N -0.614 119.872 120.500 -0.024 0.000 2.092 167 R HA -0.090 4.250 4.340 -0.001 0.000 0.231 167 R C 2.327 178.587 176.300 -0.066 0.000 1.119 167 R CA 0.526 56.614 56.100 -0.020 0.000 0.970 167 R CB -0.449 29.860 30.300 0.016 0.000 0.864 167 R HN 0.209 nan 8.270 nan 0.000 0.440 168 F N 0.421 120.180 119.950 -0.320 0.000 2.051 168 F HA -0.246 4.280 4.527 -0.001 0.000 0.296 168 F C 1.734 177.320 175.800 -0.357 0.000 1.122 168 F CA 1.569 59.306 58.000 -0.438 0.000 1.201 168 F CB -0.237 38.302 39.000 -0.768 0.000 0.978 168 F HN -0.094 nan 8.300 nan 0.000 0.472 169 Y N -0.070 120.264 120.300 0.055 0.000 2.373 169 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 169 Y C 2.672 178.542 175.900 -0.050 0.000 1.129 169 Y CA 1.316 59.423 58.100 0.012 0.000 1.226 169 Y CB -1.022 37.467 38.460 0.048 0.000 1.000 169 Y HN -0.081 nan 8.280 nan 0.000 0.549 170 K N -0.269 120.175 120.400 0.074 0.000 2.026 170 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 170 K C 2.093 178.679 176.600 -0.024 0.000 1.048 170 K CA 2.046 58.349 56.287 0.027 0.000 0.929 170 K CB -0.997 31.512 32.500 0.016 0.000 0.713 170 K HN 0.431 nan 8.250 nan 0.000 0.439 171 T N 1.263 115.760 114.554 -0.095 0.000 2.737 171 T HA -0.063 4.286 4.350 -0.001 0.000 0.265 171 T C 1.718 176.321 174.700 -0.161 0.000 1.038 171 T CA 1.447 63.465 62.100 -0.138 0.000 1.144 171 T CB -0.387 68.353 68.868 -0.214 0.000 0.866 171 T HN 0.214 nan 8.240 nan 0.000 0.434 172 L N 1.431 122.504 121.223 -0.250 0.000 2.042 172 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 172 L C 2.529 179.363 176.870 -0.060 0.000 1.076 172 L CA 1.750 56.465 54.840 -0.208 0.000 0.749 172 L CB -0.531 41.371 42.059 -0.263 0.000 0.893 172 L HN 0.097 nan 8.230 nan 0.000 0.432 173 R N -0.810 119.688 120.500 -0.003 0.000 2.081 173 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 173 R C 2.135 178.441 176.300 0.010 0.000 1.131 173 R CA 1.379 57.495 56.100 0.027 0.000 0.960 173 R CB -0.375 29.953 30.300 0.047 0.000 0.856 173 R HN 0.473 nan 8.270 nan 0.000 0.436 174 A N 1.223 124.043 122.820 -0.000 0.000 1.972 174 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 174 A C 1.378 178.961 177.584 -0.002 0.000 1.169 174 A CA 1.393 53.434 52.037 0.008 0.000 0.635 174 A CB -0.245 18.763 19.000 0.012 0.000 0.810 174 A HN 0.469 nan 8.150 nan 0.000 0.446 175 E N 0.072 120.258 120.200 -0.024 0.000 2.359 175 E HA 0.081 4.430 4.350 -0.001 0.000 0.187 175 E C -0.262 176.327 176.600 -0.018 0.000 1.081 175 E CA 0.133 56.517 56.400 -0.027 0.000 0.929 175 E CB -0.112 29.556 29.700 -0.053 0.000 1.086 175 E HN 0.770 nan 8.360 nan 0.000 0.462 189 L N 1.538 122.824 121.223 0.105 0.000 2.456 189 L HA 0.337 4.676 4.340 -0.001 0.000 0.224 189 L C 2.061 179.003 176.870 0.120 0.000 1.148 189 L CA 1.448 56.371 54.840 0.139 0.000 0.825 189 L CB -0.436 41.743 42.059 0.200 0.000 0.937 189 L HN 0.496 nan 8.230 nan 0.000 0.450 190 L N -0.526 120.651 121.223 -0.077 0.000 2.027 190 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 190 L C 2.443 179.288 176.870 -0.042 0.000 1.074 190 L CA 2.255 56.835 54.840 -0.433 0.000 0.745 190 L CB -1.001 40.560 42.059 -0.830 0.000 0.898 190 L HN 0.158 nan 8.230 nan 0.000 0.433 191 V N -0.779 119.138 119.914 0.005 0.000 2.343 191 V HA -0.343 3.777 4.120 -0.001 0.000 0.247 191 V C 2.394 178.519 176.094 0.053 0.000 1.051 191 V CA 2.612 64.946 62.300 0.057 0.000 1.036 191 V CB -0.866 30.977 31.823 0.034 0.000 0.654 191 V HN 0.679 nan 8.190 nan 0.000 0.451 192 Q N 0.122 119.953 119.800 0.051 0.000 2.096 192 Q HA -0.277 4.063 4.340 -0.001 0.000 0.208 192 Q C 1.590 177.623 176.000 0.054 0.000 0.993 192 Q CA 2.287 58.120 55.803 0.051 0.000 0.862 192 Q CB -0.032 28.744 28.738 0.062 0.000 0.915 192 Q HN 0.798 nan 8.270 nan 0.000 0.416 193 N N -0.222 118.536 118.700 0.097 0.000 2.314 193 N HA 0.182 4.921 4.740 -0.001 0.000 0.200 193 N C -0.744 174.737 175.510 -0.049 0.000 1.135 193 N CA 0.527 53.629 53.050 0.086 0.000 0.835 193 N CB 0.469 39.079 38.487 0.205 0.000 0.989 193 N HN 0.252 nan 8.380 nan 0.000 0.478 194 A N 1.314 124.103 122.820 -0.052 0.000 2.386 194 A HA 0.250 4.570 4.320 -0.001 0.000 0.248 194 A C 0.764 178.254 177.584 -0.157 0.000 1.082 194 A CA -0.602 51.325 52.037 -0.184 0.000 0.789 194 A CB 0.202 19.214 19.000 0.020 0.000 1.025 194 A HN 0.404 nan 8.150 nan 0.000 0.490 195 N N 1.657 120.246 118.700 -0.185 0.000 2.340 195 N HA 0.145 4.884 4.740 -0.001 0.000 0.236 195 N C -2.256 173.206 175.510 -0.080 0.000 1.296 195 N CA -1.074 51.909 53.050 -0.112 0.000 0.896 195 N CB -0.329 38.100 38.487 -0.096 0.000 1.127 195 N HN 0.188 nan 8.380 nan 0.000 0.442 196 P HA -0.080 nan 4.420 nan 0.000 0.214 196 P C 1.090 178.357 177.300 -0.056 0.000 1.163 196 P CA 2.682 65.753 63.100 -0.049 0.000 0.883 196 P CB -0.574 31.104 31.700 -0.037 0.000 0.788 197 D N -0.845 119.521 120.400 -0.057 0.000 2.106 197 D HA -0.255 4.385 4.640 -0.001 0.000 0.191 197 D C 2.012 178.257 176.300 -0.093 0.000 0.997 197 D CA 2.002 55.964 54.000 -0.063 0.000 0.834 197 D CB -1.593 39.175 40.800 -0.054 0.000 0.956 197 D HN 0.144 nan 8.370 nan 0.000 0.448 198 C N -0.094 119.131 119.300 -0.124 0.000 2.429 198 C HA 0.025 4.484 4.460 -0.001 0.000 0.277 198 C C 2.914 177.802 174.990 -0.170 0.000 1.262 198 C CA 1.366 60.259 59.018 -0.209 0.000 1.733 198 C CB -0.519 27.039 27.740 -0.302 0.000 2.010 198 C HN 0.582 nan 8.230 nan 0.000 0.483 199 K N 0.293 120.628 120.400 -0.109 0.000 2.074 199 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 199 K C 2.070 178.632 176.600 -0.062 0.000 1.048 199 K CA 2.408 58.653 56.287 -0.070 0.000 0.926 199 K CB -1.254 31.218 32.500 -0.047 0.000 0.713 199 K HN 0.772 nan 8.250 nan 0.000 0.444 200 T N 0.000 114.517 114.554 -0.062 0.000 2.770 200 T HA 0.040 4.389 4.350 -0.001 0.000 0.263 200 T C 2.268 176.934 174.700 -0.057 0.000 1.039 200 T CA 2.592 64.662 62.100 -0.050 0.000 1.142 200 T CB -0.836 68.006 68.868 -0.043 0.000 0.868 200 T HN 0.475 nan 8.240 nan 0.000 0.435 201 I N 1.403 121.926 120.570 -0.078 0.000 2.264 201 I HA 0.287 4.456 4.170 -0.001 0.000 0.248 201 I C 3.199 179.266 176.117 -0.085 0.000 1.111 201 I CA 2.442 63.691 61.300 -0.084 0.000 1.382 201 I CB -1.849 36.084 38.000 -0.112 0.000 1.060 201 I HN 0.628 nan 8.210 nan 0.000 0.418 202 L N -0.455 120.707 121.223 -0.102 0.000 2.044 202 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 202 L C 2.575 179.422 176.870 -0.039 0.000 1.075 202 L CA 2.496 57.288 54.840 -0.079 0.000 0.747 202 L CB -1.836 40.171 42.059 -0.088 0.000 0.903 202 L HN 0.587 nan 8.230 nan 0.000 0.435 203 K N 0.086 120.466 120.400 -0.033 0.000 2.280 203 K HA 0.010 4.330 4.320 -0.001 0.000 0.202 203 K C 2.407 178.997 176.600 -0.018 0.000 1.047 203 K CA 1.074 57.350 56.287 -0.018 0.000 0.942 203 K CB -0.308 32.183 32.500 -0.016 0.000 0.739 203 K HN 0.647 nan 8.250 nan 0.000 0.457 204 A N 1.420 124.225 122.820 -0.026 0.000 1.930 204 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 204 A C 2.561 180.135 177.584 -0.018 0.000 1.175 204 A CA 1.569 53.592 52.037 -0.022 0.000 0.627 204 A CB -1.023 17.960 19.000 -0.029 0.000 0.815 204 A HN 0.259 nan 8.150 nan 0.000 0.443 205 L N -1.168 120.043 121.223 -0.020 0.000 2.549 205 L HA 0.371 4.711 4.340 -0.001 0.000 0.230 205 L C 1.753 178.621 176.870 -0.004 0.000 1.162 205 L CA 1.541 56.374 54.840 -0.012 0.000 0.834 205 L CB -2.306 39.745 42.059 -0.012 0.000 0.947 205 L HN 1.745 nan 8.230 nan 0.000 0.452 206 G N -1.290 107.508 108.800 -0.004 0.000 2.804 206 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.230 206 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.230 206 G C -2.025 172.879 174.900 0.007 0.000 1.386 206 G CA -0.175 44.925 45.100 0.001 0.000 0.875 206 G HN 0.733 nan 8.290 nan 0.000 0.557 207 P HA 0.477 nan 4.420 nan 0.000 0.274 207 P C 0.906 178.215 177.300 0.016 0.000 1.246 207 P CA 1.415 64.524 63.100 0.014 0.000 0.795 207 P CB 0.629 32.338 31.700 0.014 0.000 1.006 208 G N -0.584 108.229 108.800 0.021 0.000 2.147 208 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.244 208 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.244 208 G C 0.345 175.258 174.900 0.022 0.000 1.005 208 G CA -0.028 45.085 45.100 0.021 0.000 0.713 208 G HN 0.823 nan 8.290 nan 0.000 0.515 209 A N 0.546 123.381 122.820 0.025 0.000 2.363 209 A HA 0.748 5.067 4.320 -0.001 0.000 0.270 209 A C 1.013 178.618 177.584 0.036 0.000 1.121 209 A CA 0.859 52.912 52.037 0.027 0.000 0.800 209 A CB 0.313 19.329 19.000 0.026 0.000 1.052 209 A HN 1.781 nan 8.150 nan 0.000 0.493 210 T N 0.873 115.446 114.554 0.032 0.000 2.898 210 T HA 0.252 4.602 4.350 -0.001 0.000 0.301 210 T C 1.112 175.841 174.700 0.048 0.000 1.049 210 T CA -0.217 61.903 62.100 0.033 0.000 1.095 210 T CB 0.550 69.431 68.868 0.021 0.000 0.976 210 T HN 0.749 nan 8.240 nan 0.000 0.539 211 L N 1.127 122.378 121.223 0.047 0.000 2.081 211 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 211 L C 2.562 179.476 176.870 0.073 0.000 1.080 211 L CA 2.162 57.042 54.840 0.067 0.000 0.754 211 L CB -1.154 40.917 42.059 0.019 0.000 0.893 211 L HN 1.007 nan 8.230 nan 0.000 0.433 212 E N -0.447 119.778 120.200 0.041 0.000 2.038 212 E HA -0.294 4.056 4.350 -0.001 0.000 0.195 212 E C 2.020 178.654 176.600 0.057 0.000 1.000 212 E CA 1.779 58.204 56.400 0.042 0.000 0.803 212 E CB -0.173 29.540 29.700 0.022 0.000 0.750 212 E HN 0.679 nan 8.360 nan 0.000 0.448 213 E N -0.019 120.209 120.200 0.046 0.000 2.058 213 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 213 E C 2.224 178.854 176.600 0.050 0.000 0.997 213 E CA 1.867 58.291 56.400 0.039 0.000 0.801 213 E CB -0.109 29.607 29.700 0.027 0.000 0.746 213 E HN 0.396 nan 8.360 nan 0.000 0.450 214 M N -0.299 119.350 119.600 0.081 0.000 2.108 214 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 214 M C 2.367 178.764 176.300 0.162 0.000 1.066 214 M CA 1.502 56.865 55.300 0.106 0.000 1.107 214 M CB -0.341 32.378 32.600 0.198 0.000 1.356 214 M HN 0.174 nan 8.290 nan 0.000 0.406 215 M N -0.718 119.035 119.600 0.256 0.000 2.200 215 M HA -0.103 4.377 4.480 -0.001 0.000 0.265 215 M C 2.113 178.516 176.300 0.172 0.000 1.066 215 M CA 1.402 56.900 55.300 0.330 0.000 1.127 215 M CB -0.711 32.028 32.600 0.232 0.000 1.379 215 M HN 0.277 nan 8.290 nan 0.000 0.420 216 T N 1.200 115.812 114.554 0.095 0.000 2.720 216 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 216 T C 1.948 176.661 174.700 0.022 0.000 1.037 216 T CA 1.624 63.755 62.100 0.052 0.000 1.144 216 T CB -0.356 68.533 68.868 0.034 0.000 0.864 216 T HN 0.497 nan 8.240 nan 0.000 0.444 217 A N 0.462 123.279 122.820 -0.004 0.000 1.908 217 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 217 A C 2.238 179.763 177.584 -0.097 0.000 1.181 217 A CA 1.433 53.438 52.037 -0.054 0.000 0.627 217 A CB -0.946 18.008 19.000 -0.078 0.000 0.818 217 A HN 0.636 nan 8.150 nan 0.000 0.445 218 C N -0.473 118.738 119.300 -0.149 0.000 2.525 218 C HA 0.535 4.995 4.460 -0.001 0.000 0.313 218 C C 1.492 176.470 174.990 -0.020 0.000 1.311 218 C CA -0.181 58.714 59.018 -0.205 0.000 1.725 218 C CB -1.942 25.401 27.740 -0.661 0.000 1.926 218 C HN 0.788 nan 8.230 nan 0.000 0.595 219 Q N 0.000 119.815 119.800 0.025 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 219 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 219 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481