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 3hvs_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVc AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFcGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 Q N 0.106 119.873 119.800 -0.054 0.000 2.445 3 Q HA 0.805 5.144 4.340 -0.002 0.000 0.281 3 Q C -1.212 174.745 176.000 -0.073 0.000 1.101 3 Q CA -1.047 54.720 55.803 -0.060 0.000 0.833 3 Q CB 2.359 31.058 28.738 -0.066 0.000 1.416 3 Q HN 0.755 nan 8.270 nan 0.000 0.451 4 T N 0.852 115.354 114.554 -0.088 0.000 2.841 4 T HA 0.572 4.920 4.350 -0.002 0.000 0.285 4 T C -0.519 174.047 174.700 -0.222 0.000 0.991 4 T CA -0.641 61.371 62.100 -0.148 0.000 0.966 4 T CB 1.137 69.925 68.868 -0.134 0.000 0.962 4 T HN 0.483 nan 8.240 nan 0.000 0.438 5 V N 0.033 119.764 119.914 -0.306 0.000 3.184 5 V HA 0.750 4.868 4.120 -0.002 0.000 0.308 5 V C -1.079 174.609 176.094 -0.676 0.000 1.243 5 V CA -0.977 61.127 62.300 -0.327 0.000 1.058 5 V CB 1.999 33.752 31.823 -0.117 0.000 1.183 5 V HN 0.879 nan 8.190 nan 0.000 0.471 6 H N 0.071 119.174 119.070 0.055 0.000 2.717 6 H HA 0.646 5.200 4.556 -0.002 0.000 0.366 6 H C -1.911 173.528 175.328 0.185 0.000 1.132 6 H CA -0.312 55.789 56.048 0.089 0.000 1.180 6 H CB 2.327 32.118 29.762 0.048 0.000 1.678 6 H HN 0.728 nan 8.280 nan 0.000 0.537 7 F N 3.371 123.380 119.950 0.099 0.000 2.539 7 F HA 0.126 4.652 4.527 -0.003 0.000 0.318 7 F C 0.077 175.915 175.800 0.062 0.000 1.135 7 F CA -1.074 56.964 58.000 0.064 0.000 0.915 7 F CB 1.188 40.208 39.000 0.033 0.000 1.176 7 F HN 0.672 nan 8.300 nan 0.000 0.440 8 Q N 3.748 123.198 119.800 -0.584 0.000 2.435 8 Q HA -0.230 4.108 4.340 -0.002 0.000 0.312 8 Q C 0.923 176.830 176.000 -0.154 0.000 1.333 8 Q CA 0.929 56.480 55.803 -0.419 0.000 0.883 8 Q CB -2.574 25.821 28.738 -0.572 0.000 1.170 8 Q HN 1.775 nan 8.270 nan 0.000 0.443 9 G N -0.015 108.760 108.800 -0.040 0.000 2.219 9 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.271 9 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.271 9 G C 0.037 174.973 174.900 0.061 0.000 0.991 9 G CA 0.864 45.959 45.100 -0.009 0.000 0.685 9 G HN 0.690 nan 8.290 nan 0.000 0.531 10 N N 1.336 120.098 118.700 0.103 0.000 2.498 10 N HA 0.553 5.292 4.740 -0.002 0.000 0.287 10 N C -2.422 173.230 175.510 0.238 0.000 1.097 10 N CA -1.369 51.769 53.050 0.146 0.000 0.973 10 N CB 1.581 40.109 38.487 0.069 0.000 1.153 10 N HN 0.093 nan 8.380 nan 0.000 0.472 11 P HA 0.190 nan 4.420 nan 0.000 0.279 11 P C -1.045 176.240 177.300 -0.025 0.000 1.239 11 P CA -0.270 62.843 63.100 0.022 0.000 0.789 11 P CB 1.009 32.747 31.700 0.063 0.000 0.933 12 V N 3.150 122.995 119.914 -0.115 0.000 2.569 12 V HA 0.249 4.368 4.120 -0.002 0.000 0.301 12 V C 0.141 176.179 176.094 -0.093 0.000 1.044 12 V CA -0.430 61.833 62.300 -0.061 0.000 0.874 12 V CB 2.025 33.826 31.823 -0.037 0.000 1.002 12 V HN 0.482 nan 8.190 nan 0.000 0.424 13 T N 4.527 119.045 114.554 -0.060 0.000 2.884 13 T HA 0.507 4.856 4.350 -0.002 0.000 0.298 13 T C -0.162 174.504 174.700 -0.057 0.000 0.998 13 T CA -0.156 61.908 62.100 -0.059 0.000 1.124 13 T CB 1.195 70.039 68.868 -0.040 0.000 0.931 13 T HN 0.395 nan 8.240 nan 0.000 0.531 14 V N 2.375 122.252 119.914 -0.062 0.000 2.540 14 V HA 0.656 4.775 4.120 -0.002 0.000 0.302 14 V C 0.430 176.491 176.094 -0.055 0.000 1.035 14 V CA -1.373 60.891 62.300 -0.060 0.000 0.873 14 V CB 1.553 33.335 31.823 -0.068 0.000 0.992 14 V HN 1.121 nan 8.190 nan 0.000 0.428 15 A N 4.594 127.383 122.820 -0.050 0.000 2.445 15 A HA 0.528 4.846 4.320 -0.002 0.000 0.242 15 A C 0.880 178.430 177.584 -0.057 0.000 1.075 15 A CA 0.196 52.204 52.037 -0.048 0.000 0.777 15 A CB -0.236 18.739 19.000 -0.042 0.000 1.013 15 A HN 1.112 nan 8.150 nan 0.000 0.493 16 N N -0.280 118.388 118.700 -0.054 0.000 1.191 16 N HA -0.192 4.546 4.740 -0.002 0.000 0.120 16 N C -0.209 175.260 175.510 -0.068 0.000 0.826 16 N CA 1.429 54.442 53.050 -0.061 0.000 0.876 16 N CB -1.193 37.252 38.487 -0.070 0.000 1.050 16 N HN 0.939 nan 8.380 nan 0.000 0.603 17 S N -0.181 115.470 115.700 -0.082 0.000 2.572 17 S HA 0.504 4.972 4.470 -0.002 0.000 0.274 17 S C -0.171 174.367 174.600 -0.102 0.000 1.150 17 S CA -0.695 57.454 58.200 -0.084 0.000 0.944 17 S CB 2.112 65.266 63.200 -0.077 0.000 1.071 17 S HN 0.550 nan 8.310 nan 0.000 0.479 18 I N 4.467 124.980 120.570 -0.095 0.000 2.815 18 I HA 0.139 4.308 4.170 -0.002 0.000 0.291 18 I C -2.018 174.032 176.117 -0.112 0.000 1.209 18 I CA -1.510 59.733 61.300 -0.096 0.000 1.431 18 I CB 0.806 38.756 38.000 -0.085 0.000 1.351 18 I HN 0.330 nan 8.210 nan 0.000 0.585 19 P HA 0.044 nan 4.420 nan 0.000 0.268 19 P C -1.348 175.896 177.300 -0.092 0.000 1.205 19 P CA -0.107 62.914 63.100 -0.132 0.000 0.771 19 P CB 0.516 32.116 31.700 -0.167 0.000 0.858 20 Q N 0.679 120.429 119.800 -0.084 0.000 2.226 20 Q HA 0.552 4.891 4.340 -0.002 0.000 0.256 20 Q C -0.028 175.943 176.000 -0.048 0.000 0.962 20 Q CA -0.826 54.931 55.803 -0.076 0.000 0.887 20 Q CB 1.819 30.516 28.738 -0.069 0.000 1.282 20 Q HN 0.524 nan 8.270 nan 0.000 0.449 21 A N 0.233 123.026 122.820 -0.045 0.000 2.531 21 A HA 0.436 4.755 4.320 -0.002 0.000 0.236 21 A C 1.162 178.746 177.584 -0.001 0.000 1.062 21 A CA 1.087 53.121 52.037 -0.005 0.000 0.760 21 A CB -0.382 18.623 19.000 0.007 0.000 0.995 21 A HN 0.982 nan 8.150 nan 0.000 0.501 22 G N 0.764 109.572 108.800 0.014 0.000 2.284 22 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.230 22 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.230 22 G C 0.752 175.654 174.900 0.003 0.000 1.021 22 G CA 0.847 45.953 45.100 0.009 0.000 0.619 22 G HN 2.163 nan 8.290 nan 0.000 0.510 23 S N 0.006 115.702 115.700 -0.006 0.000 2.645 23 S HA 0.690 5.159 4.470 -0.002 0.000 0.266 23 S C -0.032 174.566 174.600 -0.003 0.000 1.258 23 S CA 0.259 58.449 58.200 -0.017 0.000 0.990 23 S CB 2.081 65.255 63.200 -0.043 0.000 0.967 23 S HN 0.677 nan 8.310 nan 0.000 0.556 24 K N 0.906 121.301 120.400 -0.009 0.000 2.234 24 K HA 0.568 4.887 4.320 -0.002 0.000 0.282 24 K C -0.095 176.507 176.600 0.002 0.000 1.039 24 K CA -0.229 56.063 56.287 0.007 0.000 0.928 24 K CB 0.613 33.115 32.500 0.004 0.000 1.039 24 K HN 0.827 nan 8.250 nan 0.000 0.470 25 A N 4.671 127.521 122.820 0.051 0.000 2.520 25 A HA 0.082 4.401 4.320 -0.002 0.000 0.245 25 A C -0.299 177.342 177.584 0.095 0.000 1.072 25 A CA 0.038 52.135 52.037 0.100 0.000 0.761 25 A CB -0.129 19.012 19.000 0.235 0.000 1.004 25 A HN 0.826 nan 8.150 nan 0.000 0.499 26 Q N 1.167 120.986 119.800 0.032 0.000 2.373 26 Q HA 0.307 4.645 4.340 -0.002 0.000 0.255 26 Q C 0.805 176.974 176.000 0.282 0.000 0.980 26 Q CA 0.250 56.105 55.803 0.088 0.000 0.882 26 Q CB 0.640 29.367 28.738 -0.018 0.000 1.249 26 Q HN 0.871 nan 8.270 nan 0.000 0.438 27 T N -0.450 114.203 114.554 0.165 0.000 2.813 27 T HA 0.464 4.812 4.350 -0.002 0.000 0.297 27 T C -0.280 174.582 174.700 0.270 0.000 1.036 27 T CA -0.493 61.659 62.100 0.088 0.000 1.044 27 T CB 0.238 69.120 68.868 0.022 0.000 0.993 27 T HN 0.455 nan 8.240 nan 0.000 0.535 28 F N -2.286 117.786 119.950 0.205 0.000 2.668 28 F HA 0.721 5.247 4.527 -0.002 0.000 0.309 28 F C -1.068 174.786 175.800 0.090 0.000 1.117 28 F CA -1.223 56.894 58.000 0.196 0.000 0.951 28 F CB 1.124 40.316 39.000 0.320 0.000 1.323 28 F HN 0.609 nan 8.300 nan 0.000 0.451 29 T N 3.363 118.129 114.554 0.354 0.000 2.824 29 T HA 0.781 5.130 4.350 -0.002 0.000 0.282 29 T C -0.659 174.134 174.700 0.154 0.000 0.993 29 T CA -0.475 61.748 62.100 0.206 0.000 0.967 29 T CB 1.401 70.315 68.868 0.078 0.000 0.960 29 T HN 0.652 nan 8.240 nan 0.000 0.441 30 L N 1.702 122.991 121.223 0.110 0.000 2.250 30 L HA 0.807 5.146 4.340 -0.002 0.000 0.252 30 L C -0.920 175.935 176.870 -0.025 0.000 1.054 30 L CA -1.377 53.434 54.840 -0.047 0.000 0.856 30 L CB 1.940 43.887 42.059 -0.187 0.000 1.443 30 L HN 0.294 nan 8.230 nan 0.000 0.427 31 V N 0.567 120.458 119.914 -0.039 0.000 2.495 31 V HA 0.665 4.783 4.120 -0.002 0.000 0.298 31 V C 0.209 176.316 176.094 0.021 0.000 1.031 31 V CA -0.637 61.669 62.300 0.010 0.000 0.871 31 V CB 1.448 33.313 31.823 0.070 0.000 0.988 31 V HN 0.828 nan 8.190 nan 0.000 0.432 32 A N 4.069 126.900 122.820 0.020 0.000 2.272 32 A HA 0.437 4.756 4.320 -0.002 0.000 0.275 32 A C 1.297 178.868 177.584 -0.023 0.000 1.096 32 A CA -0.051 51.992 52.037 0.011 0.000 0.822 32 A CB 0.316 19.333 19.000 0.028 0.000 1.088 32 A HN 1.025 nan 8.150 nan 0.000 0.495 33 K N -0.285 120.098 120.400 -0.028 0.000 2.280 33 K HA -0.153 4.165 4.320 -0.002 0.000 0.202 33 K C 0.161 176.716 176.600 -0.075 0.000 1.047 33 K CA 1.785 58.033 56.287 -0.064 0.000 0.942 33 K CB -0.155 32.327 32.500 -0.029 0.000 0.739 33 K HN 0.653 nan 8.250 nan 0.000 0.457 34 D N 1.428 121.806 120.400 -0.036 0.000 2.325 34 D HA -0.007 4.632 4.640 -0.002 0.000 0.225 34 D C 0.650 176.936 176.300 -0.022 0.000 1.096 34 D CA -0.155 53.831 54.000 -0.023 0.000 0.844 34 D CB -0.191 40.609 40.800 0.001 0.000 0.925 34 D HN 0.380 nan 8.370 nan 0.000 0.513 35 L N -0.529 120.670 121.223 -0.040 0.000 4.759 35 L HA -0.230 4.109 4.340 -0.002 0.000 0.419 35 L C 0.281 177.165 176.870 0.024 0.000 1.093 35 L CA 0.557 55.399 54.840 0.002 0.000 1.037 35 L CB -2.559 39.505 42.059 0.009 0.000 2.095 35 L HN 0.260 nan 8.230 nan 0.000 0.739 36 S N -1.175 114.532 115.700 0.011 0.000 2.617 36 S HA 0.503 4.971 4.470 -0.002 0.000 0.269 36 S C 0.040 174.643 174.600 0.006 0.000 1.292 36 S CA -0.923 57.282 58.200 0.008 0.000 1.010 36 S CB 1.845 65.046 63.200 0.002 0.000 0.944 36 S HN 0.129 nan 8.310 nan 0.000 0.536 37 D N 0.730 121.128 120.400 -0.004 0.000 2.210 37 D HA 0.510 5.148 4.640 -0.002 0.000 0.249 37 D C -0.720 175.577 176.300 -0.005 0.000 1.078 37 D CA -0.218 53.778 54.000 -0.007 0.000 0.875 37 D CB 1.612 42.403 40.800 -0.015 0.000 1.175 37 D HN 0.346 nan 8.370 nan 0.000 0.440 38 V N 1.982 121.908 119.914 0.020 0.000 2.588 38 V HA 0.460 4.578 4.120 -0.002 0.000 0.304 38 V C 0.346 176.474 176.094 0.057 0.000 1.042 38 V CA -0.674 61.645 62.300 0.031 0.000 0.877 38 V CB 1.975 33.866 31.823 0.113 0.000 0.996 38 V HN 0.721 nan 8.190 nan 0.000 0.425 39 T N 1.547 116.074 114.554 -0.045 0.000 2.932 39 T HA 0.519 4.867 4.350 -0.002 0.000 0.289 39 T C 0.736 175.320 174.700 -0.193 0.000 1.039 39 T CA -0.587 61.447 62.100 -0.110 0.000 1.024 39 T CB 1.796 70.590 68.868 -0.124 0.000 1.090 39 T HN 0.349 nan 8.240 nan 0.000 0.496 40 L N 2.100 123.030 121.223 -0.488 0.000 2.079 40 L HA 0.173 4.511 4.340 -0.002 0.000 0.210 40 L C 2.448 179.252 176.870 -0.109 0.000 1.081 40 L CA 2.535 57.127 54.840 -0.413 0.000 0.752 40 L CB -1.267 40.304 42.059 -0.814 0.000 0.896 40 L HN 0.976 nan 8.230 nan 0.000 0.433 41 G N -1.513 107.193 108.800 -0.158 0.000 2.498 41 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.219 41 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.219 41 G C 1.399 176.203 174.900 -0.160 0.000 1.119 41 G CA 0.601 45.633 45.100 -0.113 0.000 0.766 41 G HN 0.588 nan 8.290 nan 0.000 0.552 42 Q N -0.890 118.727 119.800 -0.304 0.000 2.488 42 Q HA 0.059 4.398 4.340 -0.002 0.000 0.211 42 Q C 0.652 176.274 176.000 -0.631 0.000 0.967 42 Q CA 0.413 55.921 55.803 -0.492 0.000 0.926 42 Q CB 0.000 28.343 28.738 -0.659 0.000 0.992 42 Q HN 0.590 nan 8.270 nan 0.000 0.506 43 F N -0.338 119.595 119.950 -0.029 0.000 2.668 43 F HA 0.349 4.874 4.527 -0.003 0.000 0.301 43 F C 0.583 176.380 175.800 -0.005 0.000 1.106 43 F CA -0.952 57.043 58.000 -0.007 0.000 1.289 43 F CB -0.013 38.993 39.000 0.009 0.000 1.006 43 F HN -0.167 nan 8.300 nan 0.000 0.535 44 A N 0.348 123.213 122.820 0.074 0.000 2.567 44 A HA 0.371 4.690 4.320 -0.002 0.000 0.240 44 A C 1.639 179.260 177.584 0.061 0.000 1.053 44 A CA 1.055 53.123 52.037 0.052 0.000 0.755 44 A CB -0.699 18.305 19.000 0.007 0.000 0.978 44 A HN 1.108 nan 8.150 nan 0.000 0.507 45 G N 1.858 110.695 108.800 0.061 0.000 2.205 45 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.261 45 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.261 45 G C 0.316 175.252 174.900 0.061 0.000 0.980 45 G CA 0.830 45.961 45.100 0.052 0.000 0.632 45 G HN 0.869 nan 8.290 nan 0.000 0.533 46 K N 0.494 120.946 120.400 0.086 0.000 2.087 46 K HA 0.564 4.883 4.320 -0.002 0.000 0.255 46 K C 0.565 177.205 176.600 0.068 0.000 0.988 46 K CA -0.882 55.453 56.287 0.080 0.000 0.915 46 K CB 0.807 33.374 32.500 0.112 0.000 1.043 46 K HN 0.102 nan 8.250 nan 0.000 0.457 47 R N 1.976 122.503 120.500 0.046 0.000 2.441 47 R HA 0.225 4.564 4.340 -0.002 0.000 0.284 47 R C -0.570 175.745 176.300 0.026 0.000 1.070 47 R CA -0.430 55.697 56.100 0.044 0.000 1.047 47 R CB 0.623 30.943 30.300 0.034 0.000 1.016 47 R HN 0.446 nan 8.270 nan 0.000 0.477 48 K N 0.944 121.369 120.400 0.041 0.000 2.397 48 K HA 0.338 4.657 4.320 -0.002 0.000 0.253 48 K C -0.933 175.704 176.600 0.061 0.000 0.932 48 K CA -0.592 55.700 56.287 0.008 0.000 0.795 48 K CB 2.437 34.952 32.500 0.025 0.000 1.159 48 K HN 0.199 nan 8.250 nan 0.000 0.424 49 V N 4.372 124.315 119.914 0.048 0.000 2.370 49 V HA 0.314 4.433 4.120 -0.002 0.000 0.279 49 V C -0.298 175.862 176.094 0.110 0.000 1.029 49 V CA -0.865 61.510 62.300 0.126 0.000 0.870 49 V CB 0.727 32.659 31.823 0.182 0.000 0.984 49 V HN 0.595 nan 8.190 nan 0.000 0.451 50 L N 4.715 126.015 121.223 0.128 0.000 2.295 50 L HA 0.429 4.767 4.340 -0.002 0.000 0.288 50 L C 0.179 177.104 176.870 0.092 0.000 1.079 50 L CA -0.095 54.792 54.840 0.078 0.000 0.830 50 L CB 0.366 42.456 42.059 0.052 0.000 1.200 50 L HN 0.556 nan 8.230 nan 0.000 0.438 51 N N 5.041 123.802 118.700 0.102 0.000 2.621 51 N HA 0.437 5.175 4.740 -0.002 0.000 0.237 51 N C -0.911 174.569 175.510 -0.049 0.000 0.997 51 N CA -0.272 52.822 53.050 0.075 0.000 0.918 51 N CB 0.697 39.372 38.487 0.313 0.000 1.122 51 N HN 0.436 nan 8.380 nan 0.000 0.510 52 I N 3.507 123.927 120.570 -0.250 0.000 2.354 52 I HA 0.405 4.573 4.170 -0.002 0.000 0.292 52 I C -0.620 175.281 176.117 -0.360 0.000 0.989 52 I CA -0.611 60.600 61.300 -0.147 0.000 1.188 52 I CB 0.691 38.667 38.000 -0.039 0.000 1.342 52 I HN 0.231 nan 8.210 nan 0.000 0.457 53 F N 6.516 126.451 119.950 -0.025 0.000 2.563 53 F HA 0.446 4.971 4.527 -0.002 0.000 0.316 53 F C -1.755 174.015 175.800 -0.051 0.000 1.076 53 F CA -1.909 56.071 58.000 -0.034 0.000 0.921 53 F CB 1.271 40.237 39.000 -0.056 0.000 1.209 53 F HN 0.251 nan 8.300 nan 0.000 0.462 54 P HA -0.069 nan 4.420 nan 0.000 0.216 54 P C -0.122 177.198 177.300 0.034 0.000 1.153 54 P CA 1.125 64.247 63.100 0.036 0.000 0.848 54 P CB 0.371 32.049 31.700 -0.037 0.000 0.787 55 S N -1.649 114.085 115.700 0.057 0.000 2.537 55 S HA 0.456 4.924 4.470 -0.002 0.000 0.270 55 S C 0.023 174.561 174.600 -0.103 0.000 1.142 55 S CA -0.765 57.424 58.200 -0.019 0.000 0.870 55 S CB 0.553 63.740 63.200 -0.023 0.000 1.112 55 S HN 0.024 nan 8.310 nan 0.000 0.466 56 I N 0.241 120.660 120.570 -0.253 0.000 3.914 56 I HA 0.555 4.724 4.170 -0.002 0.000 0.333 56 I C 0.132 176.143 176.117 -0.176 0.000 1.449 56 I CA -0.052 60.980 61.300 -0.445 0.000 1.135 56 I CB 0.185 37.493 38.000 -1.153 0.000 1.073 56 I HN 0.396 nan 8.210 nan 0.000 0.401 57 D N 1.585 121.934 120.400 -0.085 0.000 3.010 57 D HA 0.107 4.745 4.640 -0.002 0.000 0.347 57 D C 1.296 177.599 176.300 0.005 0.000 1.340 57 D CA 0.221 54.208 54.000 -0.021 0.000 0.858 57 D CB 0.511 41.294 40.800 -0.028 0.000 1.111 57 D HN 0.341 nan 8.370 nan 0.000 0.482 58 T N -3.645 110.922 114.554 0.021 0.000 3.060 58 T HA 0.306 4.655 4.350 -0.002 0.000 0.249 58 T C 1.712 176.436 174.700 0.041 0.000 1.079 58 T CA 0.474 62.595 62.100 0.036 0.000 1.013 58 T CB 0.337 69.237 68.868 0.052 0.000 0.975 58 T HN 0.244 nan 8.240 nan 0.000 0.518 59 G N 0.719 109.542 108.800 0.039 0.000 2.184 59 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.264 59 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.264 59 G C 0.010 174.931 174.900 0.035 0.000 0.975 59 G CA 0.131 45.252 45.100 0.035 0.000 0.642 59 G HN 0.790 nan 8.290 nan 0.000 0.536 60 V N -0.083 119.857 119.914 0.044 0.000 2.604 60 V HA 0.581 4.700 4.120 -0.002 0.000 0.305 60 V C 0.409 176.529 176.094 0.044 0.000 1.043 60 V CA -0.526 61.800 62.300 0.043 0.000 0.888 60 V CB 1.917 33.771 31.823 0.052 0.000 0.995 60 V HN 0.460 nan 8.190 nan 0.000 0.429 61 c N 5.772 124.387 118.600 0.024 0.000 2.146 61 c HA 0.728 5.297 4.570 -0.002 0.000 0.338 61 c C 1.019 175.120 174.090 0.019 0.000 1.074 61 c CA -0.776 55.556 56.329 0.005 0.000 1.527 61 c CB -1.220 41.273 42.510 -0.028 0.000 1.915 61 c HN 1.007 nan 8.230 nan 0.000 0.453 62 A N 4.345 127.197 122.820 0.053 0.000 2.492 62 A HA 0.489 4.808 4.320 -0.002 0.000 0.254 62 A C 1.383 179.002 177.584 0.059 0.000 1.091 62 A CA 0.602 52.684 52.037 0.075 0.000 0.768 62 A CB 0.353 19.429 19.000 0.127 0.000 1.028 62 A HN 1.444 nan 8.150 nan 0.000 0.498 63 A N 2.667 125.514 122.820 0.046 0.000 1.978 63 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 63 A C 2.392 180.003 177.584 0.046 0.000 1.170 63 A CA 2.375 54.429 52.037 0.029 0.000 0.636 63 A CB -0.915 18.100 19.000 0.026 0.000 0.810 63 A HN 1.606 nan 8.150 nan 0.000 0.448 64 S N -0.480 115.277 115.700 0.096 0.000 2.423 64 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 64 S C 1.689 176.353 174.600 0.106 0.000 1.014 64 S CA 1.186 59.462 58.200 0.127 0.000 0.965 64 S CB -0.805 62.542 63.200 0.247 0.000 0.785 64 S HN 0.260 nan 8.310 nan 0.000 0.495 65 V N 2.428 122.442 119.914 0.168 0.000 2.237 65 V HA -0.145 3.974 4.120 -0.002 0.000 0.245 65 V C 2.905 179.057 176.094 0.098 0.000 1.046 65 V CA 2.229 64.665 62.300 0.225 0.000 1.007 65 V CB -0.780 31.202 31.823 0.265 0.000 0.638 65 V HN 0.501 nan 8.190 nan 0.000 0.445 66 R N 0.161 120.654 120.500 -0.012 0.000 2.115 66 R HA -0.209 4.129 4.340 -0.002 0.000 0.230 66 R C 2.323 178.585 176.300 -0.064 0.000 1.111 66 R CA 1.661 57.717 56.100 -0.073 0.000 0.976 66 R CB -0.179 30.047 30.300 -0.124 0.000 0.870 66 R HN 0.366 nan 8.270 nan 0.000 0.445 67 K N 0.359 120.730 120.400 -0.048 0.000 2.032 67 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 67 K C 1.686 178.229 176.600 -0.097 0.000 1.048 67 K CA 1.786 58.037 56.287 -0.061 0.000 0.927 67 K CB -0.718 31.763 32.500 -0.033 0.000 0.712 67 K HN 0.202 nan 8.250 nan 0.000 0.441 68 F N 1.465 121.214 119.950 -0.335 0.000 2.102 68 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 68 F C 1.563 177.231 175.800 -0.220 0.000 1.105 68 F CA 1.697 59.434 58.000 -0.439 0.000 1.239 68 F CB -0.584 37.797 39.000 -1.033 0.000 0.991 68 F HN 0.133 nan 8.300 nan 0.000 0.474 69 N N 0.578 119.131 118.700 -0.245 0.000 2.104 69 N HA -0.247 4.492 4.740 -0.002 0.000 0.190 69 N C 1.899 177.244 175.510 -0.275 0.000 1.024 69 N CA 1.597 54.492 53.050 -0.259 0.000 0.853 69 N CB -0.715 37.749 38.487 -0.038 0.000 1.008 69 N HN 0.565 nan 8.380 nan 0.000 0.424 70 Q N 0.349 120.026 119.800 -0.204 0.000 2.046 70 Q HA 0.001 4.340 4.340 -0.002 0.000 0.200 70 Q C 2.026 177.912 176.000 -0.190 0.000 0.975 70 Q CA 0.926 56.631 55.803 -0.163 0.000 0.836 70 Q CB -0.028 28.642 28.738 -0.114 0.000 0.896 70 Q HN 0.320 nan 8.270 nan 0.000 0.428 71 L N 0.142 121.228 121.223 -0.229 0.000 2.046 71 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 71 L C 2.593 179.305 176.870 -0.262 0.000 1.077 71 L CA 0.984 55.703 54.840 -0.203 0.000 0.747 71 L CB -0.647 41.321 42.059 -0.151 0.000 0.896 71 L HN 0.306 nan 8.230 nan 0.000 0.432 72 A N 0.214 122.757 122.820 -0.462 0.000 1.902 72 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 72 A C 2.350 179.786 177.584 -0.248 0.000 1.181 72 A CA 2.328 54.099 52.037 -0.444 0.000 0.623 72 A CB -0.976 17.556 19.000 -0.779 0.000 0.818 72 A HN 0.517 nan 8.150 nan 0.000 0.443 73 T N -2.772 111.651 114.554 -0.218 0.000 3.100 73 T HA 0.124 4.473 4.350 -0.002 0.000 0.253 73 T C 1.193 175.834 174.700 -0.098 0.000 1.118 73 T CA 0.994 63.015 62.100 -0.132 0.000 1.058 73 T CB -0.050 68.752 68.868 -0.111 0.000 0.953 73 T HN 0.587 nan 8.240 nan 0.000 0.515 74 E N 0.619 120.755 120.200 -0.106 0.000 2.358 74 E HA 0.182 4.531 4.350 -0.002 0.000 0.195 74 E C 0.108 176.672 176.600 -0.061 0.000 1.010 74 E CA 0.102 56.457 56.400 -0.075 0.000 0.856 74 E CB -0.088 29.569 29.700 -0.072 0.000 0.795 74 E HN 0.631 nan 8.360 nan 0.000 0.504 75 I N 2.067 122.594 120.570 -0.071 0.000 2.471 75 I HA -0.010 4.159 4.170 -0.002 0.000 0.286 75 I C 0.318 176.413 176.117 -0.038 0.000 1.079 75 I CA -0.375 60.895 61.300 -0.050 0.000 1.398 75 I CB 0.533 38.500 38.000 -0.055 0.000 1.403 75 I HN -0.096 nan 8.210 nan 0.000 0.530 76 D N 4.602 124.988 120.400 -0.023 0.000 2.449 76 D HA -0.064 4.575 4.640 -0.002 0.000 0.236 76 D C 0.787 177.082 176.300 -0.008 0.000 1.149 76 D CA 0.903 54.895 54.000 -0.014 0.000 0.878 76 D CB 0.301 41.096 40.800 -0.007 0.000 1.198 76 D HN 0.625 nan 8.370 nan 0.000 0.446 77 N N 0.633 119.332 118.700 -0.001 0.000 2.747 77 N HA -0.184 4.554 4.740 -0.002 0.000 0.249 77 N C -1.440 174.076 175.510 0.009 0.000 1.107 77 N CA 1.100 54.157 53.050 0.012 0.000 0.707 77 N CB -0.981 37.516 38.487 0.017 0.000 1.054 77 N HN 0.294 nan 8.380 nan 0.000 0.555 78 T N -0.445 114.104 114.554 -0.009 0.000 2.829 78 T HA 0.644 4.993 4.350 -0.002 0.000 0.280 78 T C -0.558 174.117 174.700 -0.042 0.000 0.999 78 T CA -0.423 61.660 62.100 -0.028 0.000 0.983 78 T CB 2.352 71.189 68.868 -0.051 0.000 0.968 78 T HN 0.108 nan 8.240 nan 0.000 0.446 79 V N 3.480 123.353 119.914 -0.068 0.000 2.823 79 V HA 0.759 4.878 4.120 -0.002 0.000 0.312 79 V C -1.177 174.838 176.094 -0.131 0.000 1.072 79 V CA -0.568 61.659 62.300 -0.120 0.000 0.937 79 V CB 2.041 33.739 31.823 -0.208 0.000 1.013 79 V HN 0.718 nan 8.190 nan 0.000 0.430 80 V N 7.214 127.065 119.914 -0.104 0.000 2.448 80 V HA 0.499 4.618 4.120 -0.002 0.000 0.295 80 V C -0.343 175.727 176.094 -0.041 0.000 1.025 80 V CA -0.525 61.749 62.300 -0.044 0.000 0.859 80 V CB 1.570 33.387 31.823 -0.009 0.000 0.988 80 V HN 0.695 nan 8.190 nan 0.000 0.431 81 L N 4.343 125.545 121.223 -0.035 0.000 2.277 81 L HA 0.432 4.771 4.340 -0.002 0.000 0.284 81 L C -0.490 176.402 176.870 0.036 0.000 1.028 81 L CA -0.242 54.571 54.840 -0.046 0.000 0.835 81 L CB 1.236 43.230 42.059 -0.108 0.000 1.215 81 L HN 0.586 nan 8.230 nan 0.000 0.425 82 C N 5.277 124.626 119.300 0.082 0.000 2.349 82 C HA 0.504 4.963 4.460 -0.002 0.000 0.348 82 C C 0.536 175.538 174.990 0.019 0.000 1.223 82 C CA -0.432 58.680 59.018 0.157 0.000 1.746 82 C CB -0.924 26.913 27.740 0.162 0.000 2.360 82 C HN 0.554 nan 8.230 nan 0.000 0.533 83 I N 3.956 124.559 120.570 0.055 0.000 2.530 83 I HA 0.644 4.812 4.170 -0.002 0.000 0.297 83 I C 0.246 176.368 176.117 0.008 0.000 1.011 83 I CA 0.408 61.659 61.300 -0.081 0.000 1.107 83 I CB 1.850 39.707 38.000 -0.238 0.000 1.285 83 I HN 0.760 nan 8.210 nan 0.000 0.436 84 S N 3.492 119.161 115.700 -0.052 0.000 2.661 84 S HA 0.624 5.092 4.470 -0.002 0.000 0.268 84 S C 0.014 174.603 174.600 -0.017 0.000 1.162 84 S CA -0.145 58.050 58.200 -0.008 0.000 0.817 84 S CB 1.368 64.549 63.200 -0.030 0.000 1.141 84 S HN 0.653 nan 8.310 nan 0.000 0.477 85 A N 0.215 123.041 122.820 0.009 0.000 2.208 85 A HA 0.250 4.569 4.320 -0.002 0.000 0.209 85 A C 0.380 177.980 177.584 0.027 0.000 1.161 85 A CA 0.117 52.176 52.037 0.036 0.000 0.782 85 A CB -0.846 18.178 19.000 0.040 0.000 0.816 85 A HN 0.774 nan 8.150 nan 0.000 0.477 86 D N 0.550 120.938 120.400 -0.019 0.000 2.472 86 D HA 0.133 4.771 4.640 -0.002 0.000 0.237 86 D C 0.158 176.422 176.300 -0.059 0.000 1.141 86 D CA 0.389 54.363 54.000 -0.044 0.000 0.875 86 D CB 0.792 41.543 40.800 -0.083 0.000 1.192 86 D HN 0.231 nan 8.370 nan 0.000 0.450 87 L N 3.014 124.174 121.223 -0.105 0.000 2.473 87 L HA 0.003 4.342 4.340 -0.002 0.000 0.268 87 L C -1.097 175.614 176.870 -0.266 0.000 1.215 87 L CA -1.343 53.334 54.840 -0.272 0.000 0.823 87 L CB 0.067 41.964 42.059 -0.271 0.000 1.099 87 L HN 0.156 nan 8.230 nan 0.000 0.483 88 P HA -0.203 nan 4.420 nan 0.000 0.217 88 P C 1.342 178.430 177.300 -0.353 0.000 1.151 88 P CA 1.634 64.503 63.100 -0.385 0.000 0.849 88 P CB 0.076 31.498 31.700 -0.462 0.000 0.787 89 F N -0.338 119.544 119.950 -0.112 0.000 2.161 89 F HA -0.192 4.335 4.527 0.001 0.000 0.300 89 F C 2.414 178.178 175.800 -0.061 0.000 1.089 89 F CA 1.113 59.065 58.000 -0.080 0.000 1.282 89 F CB -1.170 37.772 39.000 -0.097 0.000 1.010 89 F HN -0.079 nan 8.300 nan 0.000 0.485 90 A N -0.560 122.313 122.820 0.089 0.000 2.021 90 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 90 A C 2.064 179.645 177.584 -0.005 0.000 1.163 90 A CA 0.759 52.817 52.037 0.036 0.000 0.676 90 A CB -0.460 18.547 19.000 0.011 0.000 0.818 90 A HN 0.419 nan 8.150 nan 0.000 0.453 91 Q N 0.224 119.996 119.800 -0.047 0.000 2.311 91 Q HA -0.080 4.259 4.340 -0.002 0.000 0.203 91 Q C 2.178 178.185 176.000 0.012 0.000 0.954 91 Q CA 1.164 56.925 55.803 -0.070 0.000 0.885 91 Q CB -0.144 28.521 28.738 -0.121 0.000 0.963 91 Q HN 0.822 nan 8.270 nan 0.000 0.471 92 S N 0.482 116.191 115.700 0.014 0.000 2.440 92 S HA -0.078 4.391 4.470 -0.002 0.000 0.238 92 S C 1.592 176.230 174.600 0.064 0.000 1.010 92 S CA 0.683 58.904 58.200 0.036 0.000 0.972 92 S CB 0.052 63.272 63.200 0.033 0.000 0.774 92 S HN 0.170 nan 8.310 nan 0.000 0.501 93 R N 0.383 120.928 120.500 0.076 0.000 2.552 93 R HA 0.360 4.698 4.340 -0.002 0.000 0.314 93 R C -0.565 175.804 176.300 0.116 0.000 1.041 93 R CA -0.541 55.603 56.100 0.073 0.000 1.076 93 R CB -0.663 29.668 30.300 0.052 0.000 1.290 93 R HN 0.477 nan 8.270 nan 0.000 0.563 94 F N 1.607 121.531 119.950 -0.044 0.000 2.543 94 F HA -0.069 4.456 4.527 -0.002 0.000 0.375 94 F C 1.674 177.439 175.800 -0.058 0.000 1.075 94 F CA -1.127 56.832 58.000 -0.068 0.000 1.225 94 F CB 0.602 39.548 39.000 -0.089 0.000 1.099 94 F HN 0.185 nan 8.300 nan 0.000 0.561 95 c N 3.934 122.285 118.600 -0.414 0.000 2.440 95 c HA 0.094 4.662 4.570 -0.002 0.000 0.278 95 c C 2.550 176.221 174.090 -0.699 0.000 1.295 95 c CA 0.857 56.920 56.329 -0.444 0.000 1.738 95 c CB -1.721 40.641 42.510 -0.247 0.000 1.987 95 c HN 0.906 nan 8.230 nan 0.000 0.492 96 G N 0.164 108.100 108.800 -1.441 0.000 2.535 96 G HA2 0.246 4.205 3.960 -0.002 0.000 0.218 96 G HA3 0.246 4.205 3.960 -0.002 0.000 0.218 96 G C 1.624 176.212 174.900 -0.520 0.000 1.122 96 G CA 0.894 45.416 45.100 -0.965 0.000 0.769 96 G HN 0.946 nan 8.290 nan 0.000 0.549 97 A N 0.118 122.658 122.820 -0.467 0.000 2.343 97 A HA 0.356 4.675 4.320 -0.002 0.000 0.223 97 A C 1.013 178.538 177.584 -0.098 0.000 1.214 97 A CA 0.186 52.162 52.037 -0.102 0.000 0.900 97 A CB -0.044 19.024 19.000 0.114 0.000 0.942 97 A HN 0.484 nan 8.150 nan 0.000 0.507 98 E N 0.047 120.152 120.200 -0.158 0.000 2.351 98 E HA 0.373 4.722 4.350 -0.002 0.000 0.266 98 E C 0.832 177.384 176.600 -0.081 0.000 1.031 98 E CA 0.349 56.690 56.400 -0.097 0.000 0.911 98 E CB -0.028 29.610 29.700 -0.104 0.000 0.986 98 E HN 0.782 nan 8.360 nan 0.000 0.446 99 G N 3.660 112.429 108.800 -0.052 0.000 2.157 99 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.248 99 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.248 99 G C -0.050 174.824 174.900 -0.043 0.000 0.979 99 G CA 0.189 45.262 45.100 -0.044 0.000 0.650 99 G HN 0.496 nan 8.290 nan 0.000 0.529 100 L N 1.196 122.392 121.223 -0.044 0.000 2.343 100 L HA 0.411 4.749 4.340 -0.002 0.000 0.278 100 L C 0.241 177.096 176.870 -0.026 0.000 0.996 100 L CA -1.039 53.775 54.840 -0.043 0.000 0.831 100 L CB 1.305 43.329 42.059 -0.059 0.000 1.232 100 L HN 0.044 nan 8.230 nan 0.000 0.413 101 N N 2.893 121.581 118.700 -0.021 0.000 2.381 101 N HA 0.009 4.747 4.740 -0.002 0.000 0.241 101 N C 0.378 175.880 175.510 -0.013 0.000 1.279 101 N CA 0.338 53.383 53.050 -0.009 0.000 0.896 101 N CB 0.487 38.970 38.487 -0.006 0.000 1.118 101 N HN 0.624 nan 8.380 nan 0.000 0.438 102 N N -1.026 117.676 118.700 0.003 0.000 2.741 102 N HA -0.170 4.568 4.740 -0.002 0.000 0.251 102 N C -1.191 174.307 175.510 -0.019 0.000 1.112 102 N CA 0.490 53.539 53.050 -0.001 0.000 0.750 102 N CB -1.199 37.282 38.487 -0.011 0.000 1.119 102 N HN 0.184 nan 8.380 nan 0.000 0.561 103 V N 1.567 121.480 119.914 -0.003 0.000 2.378 103 V HA 0.554 4.673 4.120 -0.002 0.000 0.288 103 V C 0.511 176.633 176.094 0.047 0.000 1.016 103 V CA -0.495 61.814 62.300 0.015 0.000 0.840 103 V CB 2.056 33.890 31.823 0.019 0.000 0.994 103 V HN 0.059 nan 8.190 nan 0.000 0.431 104 I N 4.055 124.654 120.570 0.048 0.000 2.545 104 I HA 0.495 4.663 4.170 -0.002 0.000 0.292 104 I C 0.303 176.456 176.117 0.059 0.000 1.040 104 I CA -0.470 60.867 61.300 0.062 0.000 1.068 104 I CB 2.719 40.763 38.000 0.073 0.000 1.251 104 I HN 0.670 nan 8.210 nan 0.000 0.424 105 T N 4.780 119.365 114.554 0.053 0.000 2.875 105 T HA 0.787 5.135 4.350 -0.002 0.000 0.284 105 T C -0.583 174.102 174.700 -0.025 0.000 0.995 105 T CA -0.666 61.432 62.100 -0.003 0.000 1.060 105 T CB 1.454 70.304 68.868 -0.030 0.000 0.967 105 T HN 0.383 nan 8.240 nan 0.000 0.476 106 L N 1.768 122.949 121.223 -0.069 0.000 2.431 106 L HA 0.637 4.976 4.340 -0.002 0.000 0.266 106 L C -0.083 176.720 176.870 -0.112 0.000 0.978 106 L CA -0.992 53.799 54.840 -0.081 0.000 0.822 106 L CB 2.490 44.482 42.059 -0.111 0.000 1.310 106 L HN 0.792 nan 8.230 nan 0.000 0.409 107 S N -0.599 115.064 115.700 -0.062 0.000 2.537 107 S HA 0.414 4.883 4.470 -0.002 0.000 0.301 107 S C 0.690 175.268 174.600 -0.037 0.000 1.092 107 S CA -0.127 58.070 58.200 -0.005 0.000 1.048 107 S CB 1.562 64.852 63.200 0.150 0.000 1.053 107 S HN 0.753 nan 8.310 nan 0.000 0.501 108 T N 1.623 116.161 114.554 -0.028 0.000 3.144 108 T HA 0.081 4.430 4.350 -0.002 0.000 0.249 108 T C 1.400 176.095 174.700 -0.007 0.000 1.089 108 T CA 0.197 62.267 62.100 -0.049 0.000 0.989 108 T CB -0.828 68.042 68.868 0.005 0.000 0.992 108 T HN 0.700 nan 8.240 nan 0.000 0.540 109 F N 2.756 122.681 119.950 -0.041 0.000 2.333 109 F HA 0.097 4.623 4.527 -0.002 0.000 0.300 109 F C 1.769 177.569 175.800 -0.000 0.000 1.083 109 F CA 0.476 58.467 58.000 -0.015 0.000 1.395 109 F CB -0.401 38.590 39.000 -0.016 0.000 1.056 109 F HN 0.244 nan 8.300 nan 0.000 0.529 110 R N 0.158 120.163 120.500 -0.825 0.000 2.629 110 R HA 0.366 4.704 4.340 -0.002 0.000 0.386 110 R C -0.882 175.255 176.300 -0.272 0.000 1.071 110 R CA -0.186 55.584 56.100 -0.550 0.000 1.104 110 R CB -0.892 28.970 30.300 -0.731 0.000 1.370 110 R HN 0.265 nan 8.270 nan 0.000 0.574 111 N N 0.208 118.804 118.700 -0.174 0.000 2.622 111 N HA 0.184 4.923 4.740 -0.002 0.000 0.293 111 N C 0.249 175.783 175.510 0.039 0.000 1.788 111 N CA -0.025 52.995 53.050 -0.051 0.000 0.860 111 N CB 1.645 40.100 38.487 -0.053 0.000 1.388 111 N HN 0.274 nan 8.380 nan 0.000 0.496 112 A N 1.035 123.872 122.820 0.028 0.000 2.076 112 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 112 A C 2.133 179.767 177.584 0.083 0.000 1.160 112 A CA 1.317 53.390 52.037 0.060 0.000 0.653 112 A CB -0.227 18.794 19.000 0.036 0.000 0.801 112 A HN 0.532 nan 8.150 nan 0.000 0.455 113 E N -0.457 119.793 120.200 0.085 0.000 2.265 113 E HA -0.238 4.110 4.350 -0.002 0.000 0.196 113 E C 1.722 178.401 176.600 0.132 0.000 0.996 113 E CA 1.319 57.771 56.400 0.087 0.000 0.832 113 E CB -0.791 28.959 29.700 0.083 0.000 0.756 113 E HN 0.635 nan 8.360 nan 0.000 0.491 114 F N 1.969 121.946 119.950 0.045 0.000 2.126 114 F HA -0.125 4.400 4.527 -0.002 0.000 0.299 114 F C 2.112 177.955 175.800 0.073 0.000 1.096 114 F CA 1.431 59.466 58.000 0.059 0.000 1.255 114 F CB -0.171 38.775 39.000 -0.091 0.000 0.997 114 F HN -0.071 nan 8.300 nan 0.000 0.479 115 L N -0.158 121.047 121.223 -0.029 0.000 2.109 115 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 115 L C 2.650 179.444 176.870 -0.127 0.000 1.086 115 L CA 0.723 55.497 54.840 -0.111 0.000 0.760 115 L CB -0.832 41.253 42.059 0.044 0.000 0.910 115 L HN 0.167 nan 8.230 nan 0.000 0.437 116 Q N 0.180 119.942 119.800 -0.063 0.000 2.050 116 Q HA -0.188 4.150 4.340 -0.002 0.000 0.202 116 Q C 2.450 178.397 176.000 -0.088 0.000 0.980 116 Q CA 1.898 57.665 55.803 -0.059 0.000 0.840 116 Q CB -0.494 28.229 28.738 -0.025 0.000 0.898 116 Q HN 0.525 nan 8.270 nan 0.000 0.424 117 A N -0.206 122.564 122.820 -0.084 0.000 1.933 117 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 117 A C 1.492 178.926 177.584 -0.249 0.000 1.175 117 A CA 1.096 53.066 52.037 -0.112 0.000 0.628 117 A CB -0.659 18.337 19.000 -0.006 0.000 0.814 117 A HN 0.378 nan 8.150 nan 0.000 0.444 118 Y N -0.559 119.505 120.300 -0.394 0.000 2.461 118 Y HA 0.336 4.885 4.550 -0.002 0.000 0.277 118 Y C 1.656 177.396 175.900 -0.266 0.000 1.182 118 Y CA 0.289 58.154 58.100 -0.390 0.000 1.276 118 Y CB 0.060 38.092 38.460 -0.714 0.000 1.087 118 Y HN 0.442 nan 8.280 nan 0.000 0.519 119 G N 0.839 109.563 108.800 -0.127 0.000 2.273 119 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.280 119 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.280 119 G C 0.444 175.294 174.900 -0.084 0.000 1.047 119 G CA 0.708 45.748 45.100 -0.100 0.000 0.869 119 G HN 0.655 nan 8.290 nan 0.000 0.502 120 V N -4.279 115.582 119.914 -0.089 0.000 3.276 120 V HA 0.800 4.919 4.120 -0.002 0.000 0.319 120 V C 0.976 177.039 176.094 -0.052 0.000 1.476 120 V CA 0.543 62.801 62.300 -0.070 0.000 1.097 120 V CB 0.281 32.066 31.823 -0.063 0.000 0.988 120 V HN 1.639 nan 8.190 nan 0.000 0.473 121 A N 1.568 124.357 122.820 -0.052 0.000 2.350 121 A HA 0.675 4.994 4.320 -0.002 0.000 0.293 121 A C 0.129 177.690 177.584 -0.038 0.000 1.231 121 A CA -0.292 51.725 52.037 -0.033 0.000 0.883 121 A CB -0.321 18.663 19.000 -0.027 0.000 1.133 121 A HN 0.548 nan 8.150 nan 0.000 0.533 122 I N 2.520 123.067 120.570 -0.039 0.000 2.598 122 I HA 0.055 4.224 4.170 -0.002 0.000 0.284 122 I C 1.360 177.456 176.117 -0.034 0.000 1.140 122 I CA 0.264 61.537 61.300 -0.045 0.000 1.420 122 I CB 1.257 39.221 38.000 -0.061 0.000 1.387 122 I HN 0.758 nan 8.210 nan 0.000 0.553 123 A N 4.956 127.757 122.820 -0.032 0.000 2.252 123 A HA 0.135 4.453 4.320 -0.002 0.000 0.213 123 A C 0.107 177.681 177.584 -0.016 0.000 1.188 123 A CA 0.358 52.381 52.037 -0.023 0.000 0.863 123 A CB -0.199 18.786 19.000 -0.024 0.000 0.893 123 A HN 0.827 nan 8.150 nan 0.000 0.495 124 D N -3.884 116.506 120.400 -0.017 0.000 2.639 124 D HA 0.500 5.138 4.640 -0.002 0.000 0.271 124 D C 0.248 176.548 176.300 -0.001 0.000 1.254 124 D CA 0.155 54.151 54.000 -0.006 0.000 0.810 124 D CB 0.321 41.118 40.800 -0.004 0.000 1.351 124 D HN 1.158 nan 8.370 nan 0.000 0.427 125 G N -0.135 108.672 108.800 0.012 0.000 2.725 125 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.220 125 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.220 125 G C -1.873 173.040 174.900 0.022 0.000 1.357 125 G CA -0.215 44.903 45.100 0.029 0.000 0.866 125 G HN 0.616 nan 8.290 nan 0.000 0.548 126 P HA 0.026 nan 4.420 nan 0.000 0.220 126 P C 1.751 179.043 177.300 -0.015 0.000 1.148 126 P CA 1.192 64.310 63.100 0.030 0.000 0.803 126 P CB -0.026 31.719 31.700 0.076 0.000 0.782 127 L N -1.118 120.068 121.223 -0.061 0.000 2.611 127 L HA 0.149 4.488 4.340 -0.002 0.000 0.229 127 L C 1.188 178.016 176.870 -0.070 0.000 1.137 127 L CA -0.350 54.422 54.840 -0.113 0.000 0.901 127 L CB -0.604 41.310 42.059 -0.241 0.000 1.098 127 L HN -0.082 nan 8.230 nan 0.000 0.456 128 K N 1.291 121.669 120.400 -0.038 0.000 2.504 128 K HA 0.072 4.390 4.320 -0.002 0.000 0.278 128 K C 1.208 177.798 176.600 -0.017 0.000 1.025 128 K CA 1.128 57.401 56.287 -0.023 0.000 1.093 128 K CB 0.186 32.681 32.500 -0.010 0.000 0.873 128 K HN 0.281 nan 8.250 nan 0.000 0.483 129 G N 3.057 111.849 108.800 -0.012 0.000 2.234 129 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.235 129 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.235 129 G C 0.037 174.939 174.900 0.002 0.000 0.997 129 G CA 0.063 45.164 45.100 0.001 0.000 0.623 129 G HN 0.496 nan 8.290 nan 0.000 0.514 130 L N 1.033 122.245 121.223 -0.017 0.000 2.416 130 L HA 0.756 5.095 4.340 -0.002 0.000 0.262 130 L C 1.140 178.002 176.870 -0.014 0.000 1.093 130 L CA -0.529 54.300 54.840 -0.018 0.000 0.801 130 L CB 1.263 43.292 42.059 -0.049 0.000 1.191 130 L HN 0.304 nan 8.230 nan 0.000 0.459 131 A N 0.977 123.798 122.820 0.003 0.000 2.354 131 A HA 0.624 4.942 4.320 -0.002 0.000 0.269 131 A C 0.223 177.791 177.584 -0.027 0.000 1.109 131 A CA -0.271 51.769 52.037 0.004 0.000 0.800 131 A CB 0.556 19.583 19.000 0.045 0.000 1.045 131 A HN 0.773 nan 8.150 nan 0.000 0.489 132 A N 1.591 124.384 122.820 -0.043 0.000 2.386 132 A HA 0.476 4.795 4.320 -0.002 0.000 0.246 132 A C 0.750 178.292 177.584 -0.070 0.000 1.089 132 A CA -0.189 51.811 52.037 -0.061 0.000 0.790 132 A CB -0.027 18.933 19.000 -0.065 0.000 1.042 132 A HN 0.906 nan 8.150 nan 0.000 0.497 133 R N 0.017 120.467 120.500 -0.083 0.000 2.401 133 R HA 0.514 4.853 4.340 -0.002 0.000 0.299 133 R C -0.314 175.894 176.300 -0.154 0.000 1.064 133 R CA 1.225 57.239 56.100 -0.144 0.000 1.000 133 R CB -0.110 30.119 30.300 -0.118 0.000 0.973 133 R HN 1.131 nan 8.270 nan 0.000 0.438 134 A N 2.934 125.636 122.820 -0.197 0.000 2.604 134 A HA 0.631 4.950 4.320 -0.002 0.000 0.295 134 A C -1.711 175.799 177.584 -0.123 0.000 1.067 134 A CA -0.711 51.247 52.037 -0.131 0.000 0.683 134 A CB 1.810 20.764 19.000 -0.077 0.000 1.281 134 A HN 0.435 nan 8.150 nan 0.000 0.407 135 V N 1.002 120.897 119.914 -0.033 0.000 2.638 135 V HA 0.642 4.761 4.120 -0.002 0.000 0.306 135 V C -0.840 175.361 176.094 0.178 0.000 1.052 135 V CA -0.505 61.836 62.300 0.069 0.000 0.885 135 V CB 1.724 33.596 31.823 0.082 0.000 0.999 135 V HN 0.818 nan 8.190 nan 0.000 0.424 136 V N 5.218 125.250 119.914 0.197 0.000 2.525 136 V HA 0.509 4.628 4.120 -0.002 0.000 0.299 136 V C -0.460 175.791 176.094 0.262 0.000 1.034 136 V CA -0.644 61.794 62.300 0.231 0.000 0.863 136 V CB 2.107 34.066 31.823 0.225 0.000 0.999 136 V HN 0.589 nan 8.190 nan 0.000 0.423 137 V N 6.343 126.440 119.914 0.304 0.000 2.398 137 V HA 0.559 4.678 4.120 -0.002 0.000 0.286 137 V C -0.209 176.006 176.094 0.203 0.000 1.026 137 V CA -0.366 62.080 62.300 0.244 0.000 0.868 137 V CB 1.643 33.612 31.823 0.242 0.000 0.982 137 V HN 0.694 nan 8.190 nan 0.000 0.443 138 I N 4.420 125.092 120.570 0.170 0.000 2.433 138 I HA 0.420 4.589 4.170 -0.002 0.000 0.292 138 I C -0.103 176.084 176.117 0.116 0.000 1.001 138 I CA -0.689 60.703 61.300 0.154 0.000 1.119 138 I CB 2.045 40.156 38.000 0.185 0.000 1.289 138 I HN 0.737 nan 8.210 nan 0.000 0.438 139 D N 3.875 124.335 120.400 0.100 0.000 2.447 139 D HA 0.066 4.705 4.640 -0.002 0.000 0.265 139 D C 0.712 177.055 176.300 0.072 0.000 1.250 139 D CA -0.206 53.841 54.000 0.078 0.000 1.046 139 D CB 0.622 41.462 40.800 0.067 0.000 1.095 139 D HN 0.478 nan 8.370 nan 0.000 0.555 140 E N -1.127 119.108 120.200 0.058 0.000 2.204 140 E HA -0.083 4.265 4.350 -0.002 0.000 0.195 140 E C 0.587 177.218 176.600 0.052 0.000 0.990 140 E CA 0.965 57.398 56.400 0.054 0.000 0.821 140 E CB -0.167 29.558 29.700 0.042 0.000 0.750 140 E HN 0.344 nan 8.360 nan 0.000 0.477 141 N N 0.933 119.662 118.700 0.048 0.000 2.279 141 N HA 0.004 4.742 4.740 -0.002 0.000 0.226 141 N C -0.713 174.825 175.510 0.048 0.000 1.126 141 N CA 0.200 53.275 53.050 0.042 0.000 0.846 141 N CB 0.858 39.365 38.487 0.033 0.000 1.050 141 N HN -0.017 nan 8.380 nan 0.000 0.502 142 D N 0.349 120.788 120.400 0.064 0.000 3.041 142 D HA -0.137 4.502 4.640 -0.002 0.000 0.220 142 D C -0.610 175.736 176.300 0.076 0.000 1.157 142 D CA 0.796 54.843 54.000 0.078 0.000 0.876 142 D CB -1.364 39.475 40.800 0.064 0.000 1.107 142 D HN 0.336 nan 8.370 nan 0.000 0.422 143 N N 0.121 118.863 118.700 0.069 0.000 2.479 143 N HA 0.282 5.020 4.740 -0.002 0.000 0.285 143 N C 0.302 175.861 175.510 0.082 0.000 1.075 143 N CA -0.338 52.749 53.050 0.063 0.000 0.967 143 N CB 1.615 40.131 38.487 0.048 0.000 1.137 143 N HN -0.131 nan 8.380 nan 0.000 0.472 144 V N 3.177 123.137 119.914 0.077 0.000 2.572 144 V HA 0.066 4.184 4.120 -0.002 0.000 0.291 144 V C 1.701 177.849 176.094 0.091 0.000 1.039 144 V CA 0.116 62.473 62.300 0.095 0.000 1.055 144 V CB 0.282 32.145 31.823 0.067 0.000 0.969 144 V HN 0.652 nan 8.190 nan 0.000 0.482 145 I N 1.129 121.775 120.570 0.128 0.000 4.403 145 I HA 0.529 4.697 4.170 -0.002 0.000 0.331 145 I C 0.019 176.267 176.117 0.219 0.000 1.327 145 I CA 0.239 61.622 61.300 0.138 0.000 1.175 145 I CB 0.641 38.716 38.000 0.124 0.000 1.165 145 I HN 0.465 nan 8.210 nan 0.000 0.413 146 F N 2.270 122.252 119.950 0.053 0.000 2.635 146 F HA 0.663 5.188 4.527 -0.002 0.000 0.314 146 F C -1.175 174.652 175.800 0.044 0.000 1.119 146 F CA -0.412 57.615 58.000 0.045 0.000 1.000 146 F CB 1.872 40.905 39.000 0.055 0.000 1.278 146 F HN 0.090 nan 8.300 nan 0.000 0.446 147 S N 5.230 120.515 115.700 -0.691 0.000 2.541 147 S HA 0.647 5.115 4.470 -0.002 0.000 0.271 147 S C -1.755 172.380 174.600 -0.775 0.000 1.133 147 S CA -0.713 57.188 58.200 -0.500 0.000 0.876 147 S CB 2.154 65.234 63.200 -0.200 0.000 1.105 147 S HN 0.938 nan 8.310 nan 0.000 0.470 148 Q N 1.538 121.097 119.800 -0.401 0.000 2.268 148 Q HA 0.505 4.844 4.340 -0.002 0.000 0.266 148 Q C -2.266 173.653 176.000 -0.135 0.000 1.006 148 Q CA -0.805 54.836 55.803 -0.270 0.000 0.824 148 Q CB 1.841 30.493 28.738 -0.144 0.000 1.306 148 Q HN 0.812 nan 8.270 nan 0.000 0.424 149 L N 4.913 126.063 121.223 -0.121 0.000 2.255 149 L HA 0.407 4.746 4.340 -0.002 0.000 0.289 149 L C -1.182 175.640 176.870 -0.080 0.000 1.046 149 L CA -0.294 54.490 54.840 -0.093 0.000 0.816 149 L CB 1.371 43.379 42.059 -0.084 0.000 1.197 149 L HN 0.450 nan 8.230 nan 0.000 0.427 150 V N 5.304 125.169 119.914 -0.082 0.000 2.521 150 V HA -0.003 4.115 4.120 -0.002 0.000 0.286 150 V C 1.197 177.275 176.094 -0.026 0.000 1.034 150 V CA 0.220 62.480 62.300 -0.067 0.000 1.045 150 V CB 0.885 32.651 31.823 -0.094 0.000 0.974 150 V HN 0.893 nan 8.190 nan 0.000 0.480 151 D N 3.155 123.557 120.400 0.003 0.000 2.144 151 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 151 D C 0.937 177.320 176.300 0.138 0.000 0.984 151 D CA 1.116 55.157 54.000 0.068 0.000 0.834 151 D CB 0.364 41.213 40.800 0.083 0.000 0.955 151 D HN 0.691 nan 8.370 nan 0.000 0.465 152 E N -0.485 119.773 120.200 0.097 0.000 2.155 152 E HA 0.236 4.584 4.350 -0.002 0.000 0.264 152 E C 0.423 177.082 176.600 0.098 0.000 0.886 152 E CA -0.293 56.183 56.400 0.127 0.000 0.752 152 E CB 0.680 30.434 29.700 0.090 0.000 1.133 152 E HN 0.177 nan 8.360 nan 0.000 0.414 153 I N 2.638 123.289 120.570 0.135 0.000 2.454 153 I HA -0.216 3.952 4.170 -0.002 0.000 0.254 153 I C 1.667 177.854 176.117 0.116 0.000 1.156 153 I CA 1.790 63.147 61.300 0.094 0.000 1.433 153 I CB -0.070 37.982 38.000 0.087 0.000 1.082 153 I HN 0.665 nan 8.210 nan 0.000 0.432 154 T N -3.070 111.588 114.554 0.172 0.000 3.169 154 T HA 0.091 4.440 4.350 -0.002 0.000 0.250 154 T C 0.665 175.426 174.700 0.101 0.000 1.111 154 T CA 0.118 62.314 62.100 0.160 0.000 1.010 154 T CB -0.727 68.254 68.868 0.188 0.000 0.984 154 T HN 0.340 nan 8.240 nan 0.000 0.537 155 T N -1.602 112.989 114.554 0.062 0.000 2.927 155 T HA 0.574 4.923 4.350 -0.002 0.000 0.286 155 T C -0.572 174.115 174.700 -0.022 0.000 1.040 155 T CA -1.016 61.101 62.100 0.028 0.000 1.010 155 T CB 1.890 70.766 68.868 0.013 0.000 1.177 155 T HN 0.225 nan 8.240 nan 0.000 0.546 156 E N 1.614 121.780 120.200 -0.056 0.000 2.343 156 E HA 0.369 4.718 4.350 -0.002 0.000 0.269 156 E C -2.208 174.197 176.600 -0.326 0.000 1.047 156 E CA -1.795 54.497 56.400 -0.180 0.000 0.874 156 E CB 0.558 30.178 29.700 -0.133 0.000 1.033 156 E HN 0.462 nan 8.360 nan 0.000 0.409 157 P HA -0.028 nan 4.420 nan 0.000 0.274 157 P C -0.541 176.419 177.300 -0.566 0.000 1.260 157 P CA -0.245 62.516 63.100 -0.566 0.000 0.793 157 P CB 0.426 31.688 31.700 -0.730 0.000 1.048 158 D N 0.059 120.297 120.400 -0.269 0.000 2.545 158 D HA 0.007 4.646 4.640 -0.002 0.000 0.227 158 D C 0.604 176.810 176.300 -0.156 0.000 1.150 158 D CA 0.268 54.190 54.000 -0.130 0.000 1.046 158 D CB -0.784 40.041 40.800 0.042 0.000 1.098 158 D HN 0.318 nan 8.370 nan 0.000 0.502 159 Y N 0.826 121.015 120.300 -0.184 0.000 2.274 159 Y HA -0.200 4.349 4.550 -0.003 0.000 0.290 159 Y C 1.990 177.831 175.900 -0.097 0.000 1.145 159 Y CA 0.438 58.370 58.100 -0.281 0.000 1.203 159 Y CB 0.367 38.700 38.460 -0.211 0.000 0.984 159 Y HN 0.255 nan 8.280 nan 0.000 0.533 160 E N 0.372 120.640 120.200 0.114 0.000 2.077 160 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 160 E C 2.283 178.881 176.600 -0.003 0.000 0.989 160 E CA 1.240 57.684 56.400 0.072 0.000 0.800 160 E CB -0.454 29.283 29.700 0.061 0.000 0.746 160 E HN 0.439 nan 8.360 nan 0.000 0.452 161 A N 0.973 123.756 122.820 -0.060 0.000 1.873 161 A HA -0.017 4.302 4.320 -0.002 0.000 0.215 161 A C 2.377 179.701 177.584 -0.434 0.000 1.186 161 A CA 1.790 53.751 52.037 -0.127 0.000 0.616 161 A CB -0.901 18.114 19.000 0.025 0.000 0.823 161 A HN 0.278 nan 8.150 nan 0.000 0.442 162 A N -0.079 122.291 122.820 -0.750 0.000 1.883 162 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 162 A C 2.179 179.651 177.584 -0.187 0.000 1.186 162 A CA 1.620 53.182 52.037 -0.790 0.000 0.624 162 A CB -0.707 18.006 19.000 -0.478 0.000 0.822 162 A HN 0.476 nan 8.150 nan 0.000 0.444 163 L N -0.905 120.334 121.223 0.026 0.000 2.083 163 L HA -0.214 4.124 4.340 -0.002 0.000 0.209 163 L C 3.105 179.972 176.870 -0.005 0.000 1.083 163 L CA 1.010 55.886 54.840 0.060 0.000 0.752 163 L CB -0.570 41.553 42.059 0.106 0.000 0.899 163 L HN 0.470 nan 8.230 nan 0.000 0.433 164 A N -0.326 122.479 122.820 -0.026 0.000 1.902 164 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 164 A C 2.318 179.898 177.584 -0.008 0.000 1.181 164 A CA 1.765 53.795 52.037 -0.011 0.000 0.623 164 A CB -0.798 18.200 19.000 -0.003 0.000 0.818 164 A HN 0.198 nan 8.150 nan 0.000 0.443 165 V N -0.002 119.895 119.914 -0.029 0.000 2.407 165 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 165 V C 2.500 178.606 176.094 0.021 0.000 1.055 165 V CA 1.761 64.070 62.300 0.015 0.000 1.049 165 V CB -0.668 31.181 31.823 0.044 0.000 0.662 165 V HN 0.574 nan 8.190 nan 0.000 0.455 166 L N -0.609 120.617 121.223 0.004 0.000 2.131 166 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 166 L C 2.575 179.448 176.870 0.005 0.000 1.092 166 L CA 1.651 56.498 54.840 0.010 0.000 0.759 166 L CB -0.338 41.719 42.059 -0.004 0.000 0.903 166 L HN 0.339 nan 8.230 nan 0.000 0.435 167 K N -0.673 119.728 120.400 0.002 0.000 2.186 167 K HA 0.100 4.418 4.320 -0.002 0.000 0.202 167 K C 0.895 177.501 176.600 0.009 0.000 1.052 167 K CA 0.500 56.788 56.287 0.001 0.000 0.965 167 K CB 0.230 32.730 32.500 -0.002 0.000 0.746 167 K HN 0.195 nan 8.250 nan 0.000 0.457 168 A N 0.000 122.829 122.820 0.015 0.000 2.254 168 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 168 A CA 0.000 52.049 52.037 0.020 0.000 0.836 168 A CB 0.000 19.014 19.000 0.024 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486