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 3d5c_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.923 174.900 0.038 0.000 0.946 2 G CA 0.000 45.120 45.100 0.034 0.000 0.502 3 R N 0.553 121.051 120.500 -0.004 0.000 2.694 3 R HA 0.191 4.531 4.340 -0.000 0.000 0.268 3 R C -0.432 175.842 176.300 -0.043 0.000 1.061 3 R CA -0.193 55.864 56.100 -0.073 0.000 1.133 3 R CB -0.299 29.909 30.300 -0.154 0.000 1.020 3 R HN 0.839 nan 8.270 nan 0.000 0.475 4 Y N 1.639 121.946 120.300 0.012 0.000 2.674 4 Y HA 0.182 4.732 4.550 -0.000 0.000 0.354 4 Y C 1.175 177.078 175.900 0.006 0.000 1.089 4 Y CA -0.956 57.148 58.100 0.007 0.000 1.444 4 Y CB 0.047 38.508 38.460 -0.000 0.000 1.187 4 Y HN 0.350 nan 8.280 nan 0.000 0.523 5 I N 3.186 123.805 120.570 0.080 0.000 2.567 5 I HA -0.115 4.055 4.170 -0.000 0.000 0.257 5 I C 1.847 178.010 176.117 0.077 0.000 1.184 5 I CA 0.592 61.916 61.300 0.039 0.000 1.451 5 I CB -1.489 36.532 38.000 0.036 0.000 1.089 5 I HN 0.912 nan 8.210 nan 0.000 0.441 6 G N 1.936 110.821 108.800 0.142 0.000 2.760 6 G HA2 0.036 3.996 3.960 -0.000 0.000 0.236 6 G HA3 0.036 3.996 3.960 -0.000 0.000 0.236 6 G C -2.215 172.760 174.900 0.125 0.000 1.243 6 G CA -0.536 44.638 45.100 0.124 0.000 0.850 6 G HN 0.164 nan 8.290 nan 0.000 0.595 7 P HA -0.004 nan 4.420 nan 0.000 0.259 7 P C 1.043 178.398 177.300 0.092 0.000 1.163 7 P CA 0.305 63.442 63.100 0.062 0.000 0.760 7 P CB 0.628 32.350 31.700 0.037 0.000 0.762 8 V N 1.155 121.111 119.914 0.070 0.000 2.690 8 V HA -0.039 4.081 4.120 -0.000 0.000 0.240 8 V C 1.807 177.926 176.094 0.042 0.000 1.078 8 V CA 0.856 63.207 62.300 0.085 0.000 1.102 8 V CB -1.071 30.772 31.823 0.032 0.000 0.800 8 V HN 0.424 nan 8.190 nan 0.000 0.479 9 C N 1.142 120.450 119.300 0.012 0.000 2.460 9 C HA 0.038 4.498 4.460 -0.000 0.000 0.291 9 C C 2.753 177.728 174.990 -0.024 0.000 1.493 9 C CA 1.703 60.713 59.018 -0.013 0.000 1.748 9 C CB -1.987 25.744 27.740 -0.016 0.000 1.656 9 C HN 0.645 nan 8.230 nan 0.000 0.576 10 R N 0.208 120.704 120.500 -0.007 0.000 2.189 10 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 10 R C 1.721 178.005 176.300 -0.026 0.000 1.012 10 R CA 0.874 56.963 56.100 -0.019 0.000 1.015 10 R CB -0.065 30.233 30.300 -0.004 0.000 0.938 10 R HN 0.482 nan 8.270 nan 0.000 0.472 11 L N -0.227 120.991 121.223 -0.008 0.000 2.179 11 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 11 L C 2.491 179.339 176.870 -0.038 0.000 1.096 11 L CA 0.379 55.208 54.840 -0.019 0.000 0.779 11 L CB -0.654 41.422 42.059 0.027 0.000 0.922 11 L HN 0.141 nan 8.230 nan 0.000 0.443 12 C N 0.681 119.953 119.300 -0.046 0.000 2.396 12 C HA -0.188 4.272 4.460 -0.000 0.000 0.279 12 C C 3.033 177.974 174.990 -0.081 0.000 1.229 12 C CA 1.120 60.092 59.018 -0.077 0.000 1.801 12 C CB -1.062 26.620 27.740 -0.096 0.000 2.050 12 C HN 0.461 nan 8.230 nan 0.000 0.491 13 R N -0.064 120.389 120.500 -0.079 0.000 2.119 13 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 13 R C 2.293 178.563 176.300 -0.051 0.000 1.088 13 R CA 0.858 56.907 56.100 -0.084 0.000 0.984 13 R CB -0.387 29.848 30.300 -0.108 0.000 0.884 13 R HN 0.386 nan 8.270 nan 0.000 0.447 14 R N 1.885 122.356 120.500 -0.047 0.000 2.062 14 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 14 R C 1.619 177.890 176.300 -0.048 0.000 1.136 14 R CA 1.672 57.746 56.100 -0.043 0.000 0.948 14 R CB -0.397 29.869 30.300 -0.057 0.000 0.845 14 R HN -0.009 nan 8.270 nan 0.000 0.430 15 E N -0.640 119.527 120.200 -0.055 0.000 2.268 15 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 15 E C 0.841 177.413 176.600 -0.048 0.000 0.995 15 E CA 1.165 57.533 56.400 -0.055 0.000 0.836 15 E CB -0.252 29.416 29.700 -0.054 0.000 0.763 15 E HN 0.599 nan 8.360 nan 0.000 0.491 16 G N -0.304 108.468 108.800 -0.048 0.000 2.179 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 16 G C -0.069 174.801 174.900 -0.050 0.000 1.010 16 G CA 0.501 45.576 45.100 -0.040 0.000 0.736 16 G HN 0.185 nan 8.290 nan 0.000 0.513 17 V N -0.358 119.514 119.914 -0.069 0.000 2.686 17 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 17 V C 0.607 176.616 176.094 -0.143 0.000 1.065 17 V CA -1.210 61.038 62.300 -0.086 0.000 0.894 17 V CB 1.999 33.781 31.823 -0.068 0.000 1.004 17 V HN 0.342 nan 8.190 nan 0.000 0.424 18 K N 4.810 125.100 120.400 -0.183 0.000 2.319 18 K HA 0.189 4.509 4.320 -0.000 0.000 0.277 18 K C -0.894 175.400 176.600 -0.510 0.000 1.111 18 K CA 0.225 56.321 56.287 -0.318 0.000 1.093 18 K CB -0.180 32.133 32.500 -0.313 0.000 0.910 18 K HN 0.510 nan 8.250 nan 0.000 0.452 19 L N 5.740 126.710 121.223 -0.423 0.000 2.296 19 L HA 0.248 4.588 4.340 -0.000 0.000 0.286 19 L C -0.511 176.117 176.870 -0.402 0.000 1.023 19 L CA -0.927 53.682 54.840 -0.385 0.000 0.812 19 L CB 1.062 43.015 42.059 -0.176 0.000 1.223 19 L HN 0.578 nan 8.230 nan 0.000 0.421 20 Y N 4.331 124.555 120.300 -0.126 0.000 2.736 20 Y HA 0.093 4.643 4.550 -0.000 0.000 0.339 20 Y C 0.926 176.742 175.900 -0.140 0.000 1.301 20 Y CA -0.970 57.028 58.100 -0.170 0.000 1.676 20 Y CB 0.184 38.515 38.460 -0.216 0.000 1.725 20 Y HN 0.535 nan 8.280 nan 0.000 0.466 21 L N -1.376 119.838 121.223 -0.015 0.000 2.509 21 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 21 L C 0.818 177.670 176.870 -0.030 0.000 1.123 21 L CA 0.408 55.213 54.840 -0.057 0.000 0.856 21 L CB -0.595 41.431 42.059 -0.055 0.000 0.985 21 L HN 0.085 nan 8.230 nan 0.000 0.456 22 K N 0.395 120.809 120.400 0.023 0.000 2.415 22 K HA 0.704 5.023 4.320 -0.000 0.000 0.275 22 K C 0.815 177.481 176.600 0.110 0.000 1.019 22 K CA 0.174 56.490 56.287 0.049 0.000 1.173 22 K CB 0.010 32.538 32.500 0.046 0.000 1.602 22 K HN 0.003 nan 8.250 nan 0.000 0.717 23 G N -0.166 108.710 108.800 0.126 0.000 2.543 23 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.202 23 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.202 23 G C 1.054 176.094 174.900 0.232 0.000 1.897 23 G CA 0.309 45.523 45.100 0.191 0.000 0.726 23 G HN 0.573 nan 8.290 nan 0.000 0.804 24 E N 0.169 120.464 120.200 0.158 0.000 2.028 24 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 24 E C 2.400 179.090 176.600 0.150 0.000 0.988 24 E CA 0.998 57.488 56.400 0.150 0.000 0.799 24 E CB -0.107 29.638 29.700 0.075 0.000 0.755 24 E HN 0.299 nan 8.360 nan 0.000 0.447 25 R N -0.110 120.450 120.500 0.099 0.000 2.103 25 R HA -0.161 4.178 4.340 -0.000 0.000 0.242 25 R C 2.399 178.746 176.300 0.079 0.000 1.142 25 R CA 1.855 58.001 56.100 0.075 0.000 0.960 25 R CB -0.507 29.823 30.300 0.051 0.000 0.858 25 R HN 0.331 nan 8.270 nan 0.000 0.439 26 C N -0.472 118.871 119.300 0.072 0.000 2.432 26 C HA -0.066 4.394 4.460 -0.000 0.000 0.280 26 C C 2.089 177.103 174.990 0.038 0.000 1.353 26 C CA 0.387 59.441 59.018 0.059 0.000 1.766 26 C CB -0.928 26.867 27.740 0.093 0.000 1.924 26 C HN 0.539 nan 8.230 nan 0.000 0.509 27 Y N 0.493 120.833 120.300 0.068 0.000 2.475 27 Y HA 0.027 4.577 4.550 -0.000 0.000 0.289 27 Y C 1.994 177.911 175.900 0.029 0.000 1.121 27 Y CA 0.330 58.430 58.100 0.000 0.000 1.257 27 Y CB -0.225 38.171 38.460 -0.106 0.000 1.026 27 Y HN 0.162 nan 8.280 nan 0.000 0.555 28 S N 1.763 117.560 115.700 0.163 0.000 2.641 28 S HA 0.006 4.476 4.470 -0.000 0.000 0.251 28 S C -1.973 172.677 174.600 0.082 0.000 1.332 28 S CA -0.751 57.510 58.200 0.101 0.000 0.968 28 S CB -0.311 62.932 63.200 0.073 0.000 0.987 28 S HN 0.065 nan 8.310 nan 0.000 0.587 29 P HA 0.160 nan 4.420 nan 0.000 0.228 29 P C -0.852 176.467 177.300 0.032 0.000 1.748 29 P CA 0.122 63.249 63.100 0.045 0.000 0.909 29 P CB -1.093 30.628 31.700 0.035 0.000 1.882 30 K N -1.515 118.906 120.400 0.035 0.000 3.230 30 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 30 K C -0.083 176.523 176.600 0.011 0.000 1.300 30 K CA -0.451 55.845 56.287 0.015 0.000 0.750 30 K CB -0.822 31.686 32.500 0.014 0.000 1.138 30 K HN -0.098 nan 8.250 nan 0.000 0.524 31 C N 1.317 120.620 119.300 0.005 0.000 2.526 31 C HA 0.286 4.746 4.460 -0.000 0.000 0.286 31 C C 1.734 176.696 174.990 -0.048 0.000 1.416 31 C CA 1.205 60.211 59.018 -0.019 0.000 1.671 31 C CB -2.069 25.641 27.740 -0.051 0.000 1.650 31 C HN 0.971 nan 8.230 nan 0.000 0.590 32 A N -0.885 121.909 122.820 -0.044 0.000 3.661 32 A HA -0.371 3.949 4.320 -0.000 0.000 0.269 32 A C 1.400 178.920 177.584 -0.107 0.000 1.056 32 A CA 2.032 54.030 52.037 -0.065 0.000 1.159 32 A CB -2.086 16.880 19.000 -0.056 0.000 1.105 32 A HN 0.668 nan 8.150 nan 0.000 0.907 33 M N -2.024 117.514 119.600 -0.103 0.000 2.615 33 M HA 0.119 4.599 4.480 -0.000 0.000 0.262 33 M C 1.669 177.909 176.300 -0.100 0.000 1.198 33 M CA 1.533 56.757 55.300 -0.128 0.000 1.165 33 M CB 0.242 32.772 32.600 -0.117 0.000 1.310 33 M HN 0.424 nan 8.290 nan 0.000 0.494 34 E N 0.989 121.152 120.200 -0.063 0.000 2.160 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 34 E C 1.709 178.289 176.600 -0.033 0.000 0.991 34 E CA 1.722 58.103 56.400 -0.032 0.000 0.810 34 E CB 0.069 29.765 29.700 -0.007 0.000 0.742 34 E HN 0.447 nan 8.360 nan 0.000 0.466 35 R N -0.646 119.822 120.500 -0.054 0.000 2.057 35 R HA 0.178 4.518 4.340 -0.000 0.000 0.224 35 R C 0.598 176.840 176.300 -0.097 0.000 1.136 35 R CA 0.994 57.063 56.100 -0.051 0.000 0.968 35 R CB 0.138 30.408 30.300 -0.049 0.000 0.863 35 R HN -0.086 nan 8.270 nan 0.000 0.433 36 R N 1.307 121.670 120.500 -0.228 0.000 2.494 36 R HA 0.205 4.545 4.340 -0.000 0.000 0.284 36 R C -2.223 173.732 176.300 -0.575 0.000 1.525 36 R CA -1.389 54.367 56.100 -0.573 0.000 1.460 36 R CB 1.535 31.352 30.300 -0.804 0.000 1.134 36 R HN 0.077 nan 8.270 nan 0.000 0.592 37 P HA -0.134 nan 4.420 nan 0.000 0.250 37 P C -0.921 176.369 177.300 -0.017 0.000 1.239 37 P CA 0.777 63.824 63.100 -0.088 0.000 0.756 37 P CB -0.207 31.510 31.700 0.028 0.000 1.013 38 Y N -2.853 117.441 120.300 -0.010 0.000 2.446 38 Y HA 0.766 5.316 4.550 -0.000 0.000 0.345 38 Y C -2.745 173.151 175.900 -0.008 0.000 0.984 38 Y CA -4.333 53.762 58.100 -0.007 0.000 1.058 38 Y CB -0.206 38.254 38.460 -0.001 0.000 1.220 38 Y HN -0.316 nan 8.280 nan 0.000 0.455 39 P HA -0.026 nan 4.420 nan 0.000 0.269 39 P C -2.186 175.178 177.300 0.105 0.000 1.205 39 P CA -0.391 62.747 63.100 0.064 0.000 0.780 39 P CB 0.159 31.896 31.700 0.061 0.000 0.858 40 P HA 0.084 nan 4.420 nan 0.000 0.300 40 P C 0.150 177.502 177.300 0.086 0.000 1.294 40 P CA 0.457 63.588 63.100 0.052 0.000 0.757 40 P CB -0.138 31.570 31.700 0.012 0.000 1.377 41 G N -1.284 107.553 108.800 0.060 0.000 2.787 41 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.685 41 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.685 41 G C 0.701 175.613 174.900 0.019 0.000 1.437 41 G CA 0.281 45.414 45.100 0.056 0.000 0.872 41 G HN 0.659 nan 8.290 nan 0.000 0.566 42 Q N -0.325 119.424 119.800 -0.085 0.000 2.112 42 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 42 Q C 1.697 177.562 176.000 -0.225 0.000 0.987 42 Q CA 2.192 57.872 55.803 -0.205 0.000 0.858 42 Q CB -0.126 28.395 28.738 -0.363 0.000 0.905 42 Q HN 0.820 nan 8.270 nan 0.000 0.420 43 H N -1.900 117.173 119.070 0.006 0.000 2.392 43 H HA 0.100 4.656 4.556 -0.000 0.000 0.203 43 H C 1.649 176.979 175.328 0.004 0.000 1.536 43 H CA 0.816 56.860 56.048 -0.006 0.000 1.477 43 H CB -0.594 29.165 29.762 -0.005 0.000 1.671 43 H HN 0.460 nan 8.280 nan 0.000 0.681 44 G N -0.304 108.606 108.800 0.184 0.000 2.779 44 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.230 44 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.230 44 G C 0.753 175.668 174.900 0.025 0.000 1.243 44 G CA 0.793 45.970 45.100 0.128 0.000 0.769 44 G HN 0.547 nan 8.290 nan 0.000 0.516 45 Q N 1.355 121.094 119.800 -0.101 0.000 2.404 45 Q HA 0.348 4.688 4.340 -0.000 0.000 0.272 45 Q C -0.019 175.916 176.000 -0.109 0.000 0.939 45 Q CA 0.469 56.120 55.803 -0.253 0.000 0.945 45 Q CB -0.033 28.463 28.738 -0.403 0.000 1.195 45 Q HN 0.520 nan 8.270 nan 0.000 0.415 46 K N 0.327 120.704 120.400 -0.038 0.000 2.498 46 K HA 0.335 4.655 4.320 -0.000 0.000 0.254 46 K C -0.863 175.730 176.600 -0.011 0.000 0.933 46 K CA -0.992 55.287 56.287 -0.013 0.000 0.806 46 K CB 2.227 34.744 32.500 0.029 0.000 1.301 46 K HN 0.020 nan 8.250 nan 0.000 0.432 47 R N 1.808 122.299 120.500 -0.014 0.000 2.483 47 R HA 0.098 4.438 4.340 -0.000 0.000 0.329 47 R C -0.250 176.042 176.300 -0.014 0.000 0.961 47 R CA 0.188 56.281 56.100 -0.012 0.000 1.041 47 R CB 0.120 30.413 30.300 -0.012 0.000 0.930 47 R HN 0.744 nan 8.270 nan 0.000 0.413 48 A N 4.455 127.268 122.820 -0.012 0.000 2.388 48 A HA 0.580 4.900 4.320 -0.000 0.000 0.280 48 A C -0.339 177.235 177.584 -0.017 0.000 1.377 48 A CA -0.387 51.640 52.037 -0.018 0.000 0.863 48 A CB 0.619 19.610 19.000 -0.014 0.000 1.416 48 A HN 0.632 nan 8.150 nan 0.000 0.517 49 R N -0.222 120.267 120.500 -0.019 0.000 2.744 49 R HA 0.330 4.670 4.340 -0.000 0.000 0.279 49 R C -0.906 175.385 176.300 -0.014 0.000 0.977 49 R CA -0.850 55.241 56.100 -0.016 0.000 0.906 49 R CB 1.354 31.643 30.300 -0.018 0.000 1.197 49 R HN 0.727 nan 8.270 nan 0.000 0.463 50 R N 2.614 123.108 120.500 -0.010 0.000 2.483 50 R HA 0.085 4.425 4.340 -0.000 0.000 0.329 50 R C -1.817 174.478 176.300 -0.008 0.000 0.961 50 R CA -1.026 55.069 56.100 -0.009 0.000 1.041 50 R CB -0.487 29.810 30.300 -0.005 0.000 0.930 50 R HN 0.331 nan 8.270 nan 0.000 0.413 51 P HA -0.037 nan 4.420 nan 0.000 0.271 51 P C -0.054 177.249 177.300 0.005 0.000 1.238 51 P CA -0.178 62.917 63.100 -0.009 0.000 0.794 51 P CB 0.454 32.137 31.700 -0.028 0.000 0.959 52 S N -0.402 115.314 115.700 0.027 0.000 2.645 52 S HA 0.124 4.594 4.470 -0.000 0.000 0.266 52 S C 0.699 175.330 174.600 0.052 0.000 1.258 52 S CA -0.400 57.830 58.200 0.049 0.000 0.990 52 S CB 0.352 63.601 63.200 0.082 0.000 0.967 52 S HN 0.315 nan 8.310 nan 0.000 0.556 53 D N 0.491 120.929 120.400 0.063 0.000 2.127 53 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 53 D C 1.552 177.898 176.300 0.077 0.000 1.000 53 D CA 2.231 56.267 54.000 0.060 0.000 0.839 53 D CB -0.810 40.032 40.800 0.069 0.000 0.955 53 D HN 0.774 nan 8.370 nan 0.000 0.446 54 Y N 1.423 121.726 120.300 0.005 0.000 2.069 54 Y HA -0.310 4.240 4.550 -0.000 0.000 0.278 54 Y C 2.267 178.139 175.900 -0.047 0.000 1.175 54 Y CA 2.415 60.524 58.100 0.016 0.000 1.134 54 Y CB -0.607 37.872 38.460 0.031 0.000 0.965 54 Y HN -0.023 nan 8.280 nan 0.000 0.498 55 A N -0.155 122.652 122.820 -0.021 0.000 1.892 55 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 55 A C 2.344 179.788 177.584 -0.235 0.000 1.188 55 A CA 2.641 54.585 52.037 -0.156 0.000 0.631 55 A CB -1.472 17.528 19.000 -0.001 0.000 0.822 55 A HN 0.407 nan 8.150 nan 0.000 0.447 56 V N -0.429 119.401 119.914 -0.141 0.000 2.295 56 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 56 V C 2.645 178.623 176.094 -0.193 0.000 1.049 56 V CA 2.366 64.587 62.300 -0.130 0.000 1.024 56 V CB -0.866 30.918 31.823 -0.064 0.000 0.648 56 V HN 0.479 nan 8.190 nan 0.000 0.447 57 R N -0.272 120.105 120.500 -0.205 0.000 2.117 57 R HA -0.129 4.210 4.340 -0.000 0.000 0.243 57 R C 2.151 178.136 176.300 -0.524 0.000 1.143 57 R CA 1.292 57.248 56.100 -0.240 0.000 0.968 57 R CB -0.864 29.372 30.300 -0.107 0.000 0.863 57 R HN 0.341 nan 8.270 nan 0.000 0.444 58 L N 0.669 121.433 121.223 -0.765 0.000 1.961 58 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 58 L C 1.992 178.520 176.870 -0.570 0.000 1.072 58 L CA 1.871 56.123 54.840 -0.980 0.000 0.749 58 L CB -0.650 40.817 42.059 -0.987 0.000 0.889 58 L HN 0.206 nan 8.230 nan 0.000 0.432 59 R N -0.058 120.211 120.500 -0.384 0.000 2.119 59 R HA -0.259 4.081 4.340 -0.000 0.000 0.246 59 R C 2.024 178.206 176.300 -0.196 0.000 1.146 59 R CA 1.768 57.722 56.100 -0.243 0.000 0.962 59 R CB -0.599 29.599 30.300 -0.170 0.000 0.863 59 R HN 0.439 nan 8.270 nan 0.000 0.442 60 E N 1.053 121.141 120.200 -0.187 0.000 2.085 60 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 60 E C 1.934 178.486 176.600 -0.079 0.000 0.994 60 E CA 1.608 57.946 56.400 -0.104 0.000 0.801 60 E CB -0.099 29.555 29.700 -0.076 0.000 0.743 60 E HN 0.210 nan 8.360 nan 0.000 0.453 61 K N -0.203 120.095 120.400 -0.171 0.000 2.002 61 K HA -0.205 4.114 4.320 -0.000 0.000 0.209 61 K C 1.998 178.536 176.600 -0.104 0.000 1.048 61 K CA 1.493 57.725 56.287 -0.091 0.000 0.930 61 K CB -0.127 32.198 32.500 -0.292 0.000 0.714 61 K HN 0.102 nan 8.250 nan 0.000 0.438 62 Q N 1.082 120.753 119.800 -0.215 0.000 2.248 62 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 62 Q C 1.940 177.884 176.000 -0.092 0.000 0.984 62 Q CA 1.350 57.039 55.803 -0.189 0.000 0.875 62 Q CB -0.211 28.405 28.738 -0.203 0.000 0.910 62 Q HN 0.427 nan 8.270 nan 0.000 0.433 63 K N 0.482 120.850 120.400 -0.053 0.000 1.985 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 63 K C 2.093 178.740 176.600 0.079 0.000 1.047 63 K CA 1.155 57.444 56.287 0.004 0.000 0.932 63 K CB -0.218 32.286 32.500 0.007 0.000 0.716 63 K HN 0.144 nan 8.250 nan 0.000 0.439 64 L N 1.875 123.184 121.223 0.145 0.000 2.012 64 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 64 L C 2.519 179.587 176.870 0.330 0.000 1.073 64 L CA 1.743 56.760 54.840 0.294 0.000 0.748 64 L CB -0.788 41.519 42.059 0.413 0.000 0.891 64 L HN 0.220 nan 8.230 nan 0.000 0.431 65 R N -0.221 120.332 120.500 0.087 0.000 2.103 65 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 65 R C 2.414 178.764 176.300 0.084 0.000 1.132 65 R CA 2.250 58.241 56.100 -0.182 0.000 0.925 65 R CB -0.374 29.467 30.300 -0.765 0.000 0.842 65 R HN 0.384 nan 8.270 nan 0.000 0.430 66 R N 0.204 120.741 120.500 0.062 0.000 2.133 66 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 66 R C 2.416 178.785 176.300 0.115 0.000 1.151 66 R CA 1.846 58.031 56.100 0.143 0.000 0.971 66 R CB -0.551 29.835 30.300 0.143 0.000 0.866 66 R HN 0.398 nan 8.270 nan 0.000 0.447 67 I N -0.372 120.284 120.570 0.142 0.000 2.194 67 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 67 I C 1.261 177.378 176.117 0.001 0.000 1.093 67 I CA 1.532 62.882 61.300 0.083 0.000 1.355 67 I CB -0.147 37.955 38.000 0.171 0.000 1.046 67 I HN 0.172 nan 8.210 nan 0.000 0.413 68 Y N 0.711 121.041 120.300 0.050 0.000 2.468 68 Y HA 0.290 4.840 4.550 -0.000 0.000 0.268 68 Y C 1.612 177.521 175.900 0.014 0.000 1.177 68 Y CA -0.166 57.958 58.100 0.040 0.000 1.265 68 Y CB -0.420 38.100 38.460 0.101 0.000 1.103 68 Y HN 0.182 nan 8.280 nan 0.000 0.522 69 G N 2.092 110.948 108.800 0.095 0.000 2.385 69 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.284 69 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.284 69 G C -0.082 174.833 174.900 0.026 0.000 0.899 69 G CA 0.679 45.762 45.100 -0.028 0.000 1.204 69 G HN 0.486 nan 8.290 nan 0.000 0.486 70 I N -0.429 120.215 120.570 0.124 0.000 2.730 70 I HA 0.483 4.653 4.170 -0.000 0.000 0.298 70 I C 0.570 176.785 176.117 0.164 0.000 1.089 70 I CA -0.951 60.435 61.300 0.145 0.000 1.041 70 I CB 1.770 39.891 38.000 0.202 0.000 1.235 70 I HN 0.120 nan 8.210 nan 0.000 0.423 71 S N 4.805 120.590 115.700 0.142 0.000 2.558 71 S HA -0.047 4.423 4.470 -0.000 0.000 0.293 71 S C 1.137 175.855 174.600 0.197 0.000 1.292 71 S CA -0.066 58.222 58.200 0.146 0.000 1.063 71 S CB 0.779 64.049 63.200 0.116 0.000 0.831 71 S HN 0.696 nan 8.310 nan 0.000 0.499 72 E N 2.214 122.516 120.200 0.169 0.000 2.160 72 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 72 E C 2.098 178.850 176.600 0.254 0.000 0.991 72 E CA 0.869 57.400 56.400 0.218 0.000 0.810 72 E CB 0.031 29.819 29.700 0.146 0.000 0.742 72 E HN 0.523 nan 8.360 nan 0.000 0.466 73 R N 0.986 121.589 120.500 0.172 0.000 2.103 73 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 73 R C 2.348 178.733 176.300 0.141 0.000 1.132 73 R CA 2.403 58.583 56.100 0.132 0.000 0.925 73 R CB -0.610 29.747 30.300 0.096 0.000 0.842 73 R HN 0.201 nan 8.270 nan 0.000 0.430 74 Q N -1.168 118.720 119.800 0.147 0.000 2.124 74 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 74 Q C 2.038 178.141 176.000 0.172 0.000 0.977 74 Q CA 1.569 57.449 55.803 0.128 0.000 0.850 74 Q CB -0.282 28.523 28.738 0.111 0.000 0.901 74 Q HN 0.339 nan 8.270 nan 0.000 0.429 75 F N 1.578 121.593 119.950 0.109 0.000 2.065 75 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 75 F C 2.510 178.428 175.800 0.197 0.000 1.112 75 F CA 1.911 60.021 58.000 0.183 0.000 1.212 75 F CB -0.017 39.112 39.000 0.216 0.000 0.975 75 F HN -0.098 nan 8.300 nan 0.000 0.476 76 R N 1.064 121.701 120.500 0.228 0.000 2.073 76 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 76 R C 1.982 178.244 176.300 -0.063 0.000 1.134 76 R CA 1.988 58.025 56.100 -0.106 0.000 0.952 76 R CB -1.132 29.115 30.300 -0.089 0.000 0.850 76 R HN 0.252 nan 8.270 nan 0.000 0.433 77 N N 0.372 119.083 118.700 0.017 0.000 2.192 77 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 77 N C 1.565 177.088 175.510 0.023 0.000 1.013 77 N CA 1.501 54.560 53.050 0.015 0.000 0.863 77 N CB -0.083 38.420 38.487 0.026 0.000 0.990 77 N HN 0.323 nan 8.380 nan 0.000 0.430 78 L N -1.014 120.241 121.223 0.054 0.000 2.162 78 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 78 L C 2.122 179.110 176.870 0.196 0.000 1.086 78 L CA 0.322 55.211 54.840 0.081 0.000 0.778 78 L CB -0.404 41.649 42.059 -0.010 0.000 0.928 78 L HN 0.019 nan 8.230 nan 0.000 0.446 79 F N 1.380 121.324 119.950 -0.011 0.000 2.091 79 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 79 F C 2.626 178.282 175.800 -0.240 0.000 1.103 79 F CA 1.679 59.421 58.000 -0.430 0.000 1.228 79 F CB 0.073 38.534 39.000 -0.898 0.000 0.984 79 F HN 0.043 nan 8.300 nan 0.000 0.477 80 E N 0.270 120.515 120.200 0.076 0.000 2.031 80 E HA -0.283 4.066 4.350 -0.000 0.000 0.193 80 E C 2.080 178.657 176.600 -0.037 0.000 0.994 80 E CA 1.556 57.972 56.400 0.028 0.000 0.800 80 E CB -0.641 29.068 29.700 0.016 0.000 0.752 80 E HN 0.499 nan 8.360 nan 0.000 0.447 81 E N 0.857 121.042 120.200 -0.026 0.000 2.187 81 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 81 E C 1.761 178.323 176.600 -0.063 0.000 1.004 81 E CA 1.476 57.853 56.400 -0.038 0.000 0.813 81 E CB -0.142 29.540 29.700 -0.030 0.000 0.736 81 E HN 0.242 nan 8.360 nan 0.000 0.468 82 A N -0.314 122.450 122.820 -0.093 0.000 1.854 82 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 82 A C 2.403 179.888 177.584 -0.165 0.000 1.192 82 A CA 1.628 53.583 52.037 -0.136 0.000 0.611 82 A CB -0.727 18.158 19.000 -0.191 0.000 0.832 82 A HN 0.289 nan 8.150 nan 0.000 0.442 83 S N 0.261 115.831 115.700 -0.217 0.000 2.383 83 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 83 S C 1.984 176.535 174.600 -0.083 0.000 1.030 83 S CA 1.375 59.484 58.200 -0.151 0.000 1.002 83 S CB -0.240 62.893 63.200 -0.112 0.000 0.829 83 S HN 0.447 nan 8.310 nan 0.000 0.467 84 K N 1.628 121.987 120.400 -0.068 0.000 2.000 84 K HA -0.066 4.254 4.320 -0.000 0.000 0.218 84 K C 0.912 177.486 176.600 -0.045 0.000 1.053 84 K CA 1.395 57.654 56.287 -0.046 0.000 0.946 84 K CB -0.419 32.056 32.500 -0.041 0.000 0.723 84 K HN 0.427 nan 8.250 nan 0.000 0.446 85 K N 1.139 121.508 120.400 -0.051 0.000 2.118 85 K HA 0.102 4.422 4.320 -0.000 0.000 0.240 85 K C 1.120 177.692 176.600 -0.047 0.000 1.035 85 K CA -0.264 55.996 56.287 -0.044 0.000 0.899 85 K CB 0.649 33.122 32.500 -0.044 0.000 1.085 85 K HN -0.018 nan 8.250 nan 0.000 0.498 86 K N 0.238 120.615 120.400 -0.037 0.000 3.063 86 K HA 0.155 4.475 4.320 -0.000 0.000 0.353 86 K C 0.532 177.108 176.600 -0.040 0.000 1.008 86 K CA 0.321 56.587 56.287 -0.035 0.000 1.228 86 K CB -0.434 32.051 32.500 -0.026 0.000 1.165 86 K HN 0.809 nan 8.250 nan 0.000 0.495 87 G N -0.297 108.484 108.800 -0.033 0.000 2.894 87 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.247 87 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.247 87 G C -0.311 174.565 174.900 -0.039 0.000 1.442 87 G CA -0.483 44.597 45.100 -0.033 0.000 0.897 87 G HN 0.295 nan 8.290 nan 0.000 0.550 88 V N 2.070 121.963 119.914 -0.036 0.000 2.304 88 V HA 0.081 4.201 4.120 -0.000 0.000 0.239 88 V C 2.131 178.193 176.094 -0.054 0.000 1.201 88 V CA 1.239 63.517 62.300 -0.037 0.000 1.254 88 V CB -0.639 31.168 31.823 -0.026 0.000 1.335 88 V HN 0.955 nan 8.190 nan 0.000 0.491 89 T N 3.863 118.371 114.554 -0.077 0.000 2.684 89 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 89 T C 2.038 176.655 174.700 -0.137 0.000 1.032 89 T CA 2.070 64.092 62.100 -0.131 0.000 1.155 89 T CB -0.309 68.450 68.868 -0.181 0.000 0.857 89 T HN 0.815 nan 8.240 nan 0.000 0.457 90 G N 1.192 109.936 108.800 -0.094 0.000 2.639 90 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 90 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 90 G C 1.873 176.781 174.900 0.014 0.000 1.267 90 G CA 1.272 46.345 45.100 -0.044 0.000 0.801 90 G HN 0.529 nan 8.290 nan 0.000 0.592 91 S N -0.011 115.692 115.700 0.005 0.000 2.383 91 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 91 S C 2.489 177.079 174.600 -0.017 0.000 1.030 91 S CA 1.153 59.355 58.200 0.003 0.000 1.002 91 S CB -0.365 62.825 63.200 -0.017 0.000 0.829 91 S HN 0.191 nan 8.310 nan 0.000 0.467 92 V N 1.506 121.402 119.914 -0.030 0.000 2.324 92 V HA -0.256 3.863 4.120 -0.000 0.000 0.250 92 V C 1.766 177.835 176.094 -0.042 0.000 1.060 92 V CA 2.130 64.402 62.300 -0.046 0.000 1.042 92 V CB -0.787 31.002 31.823 -0.057 0.000 0.650 92 V HN 0.525 nan 8.190 nan 0.000 0.450 93 F N 0.253 120.086 119.950 -0.196 0.000 2.025 93 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 93 F C 2.213 177.896 175.800 -0.195 0.000 1.132 93 F CA 2.094 59.952 58.000 -0.235 0.000 1.191 93 F CB -0.256 38.575 39.000 -0.282 0.000 0.963 93 F HN 0.020 nan 8.300 nan 0.000 0.481 94 L N 0.279 121.403 121.223 -0.164 0.000 2.137 94 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 94 L C 2.736 179.479 176.870 -0.212 0.000 1.085 94 L CA 1.318 56.018 54.840 -0.233 0.000 0.760 94 L CB -1.546 40.495 42.059 -0.030 0.000 0.893 94 L HN 0.445 nan 8.230 nan 0.000 0.434 95 G N -0.033 108.675 108.800 -0.154 0.000 2.511 95 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 95 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 95 G C 1.449 176.277 174.900 -0.119 0.000 1.218 95 G CA 0.439 45.465 45.100 -0.122 0.000 0.788 95 G HN 0.121 nan 8.290 nan 0.000 0.560 96 L N 0.445 121.566 121.223 -0.170 0.000 2.131 96 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 96 L C 2.984 179.725 176.870 -0.215 0.000 1.092 96 L CA 0.937 55.675 54.840 -0.170 0.000 0.759 96 L CB -1.204 40.749 42.059 -0.177 0.000 0.903 96 L HN 0.235 nan 8.230 nan 0.000 0.435 97 L N -0.444 120.542 121.223 -0.395 0.000 2.081 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 97 L C 2.452 179.290 176.870 -0.053 0.000 1.080 97 L CA 1.248 55.809 54.840 -0.465 0.000 0.754 97 L CB -0.264 41.225 42.059 -0.950 0.000 0.893 97 L HN 0.233 nan 8.230 nan 0.000 0.433 98 E N -1.015 119.214 120.200 0.050 0.000 2.285 98 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 98 E C 2.169 178.926 176.600 0.262 0.000 0.997 98 E CA 0.596 57.154 56.400 0.264 0.000 0.845 98 E CB 0.162 29.987 29.700 0.209 0.000 0.782 98 E HN 0.162 nan 8.360 nan 0.000 0.491 99 S N -0.355 115.414 115.700 0.114 0.000 2.522 99 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 99 S C 0.886 175.497 174.600 0.019 0.000 0.986 99 S CA -0.246 57.964 58.200 0.017 0.000 0.929 99 S CB -0.184 62.952 63.200 -0.108 0.000 0.769 99 S HN 0.130 nan 8.310 nan 0.000 0.529 100 R N 1.338 121.884 120.500 0.076 0.000 2.502 100 R HA 0.041 4.381 4.340 -0.000 0.000 0.292 100 R C 1.443 177.824 176.300 0.135 0.000 0.998 100 R CA -0.162 55.994 56.100 0.094 0.000 1.056 100 R CB 0.233 30.601 30.300 0.114 0.000 0.939 100 R HN 0.313 nan 8.270 nan 0.000 0.411 101 L N 5.033 126.338 121.223 0.136 0.000 1.957 101 L HA -0.314 4.026 4.340 -0.000 0.000 0.228 101 L C 1.822 178.776 176.870 0.140 0.000 1.086 101 L CA 2.662 57.583 54.840 0.136 0.000 0.796 101 L CB -0.765 41.365 42.059 0.118 0.000 0.900 101 L HN 0.938 nan 8.230 nan 0.000 0.439 102 D N -1.106 119.367 120.400 0.122 0.000 2.203 102 D HA -0.302 4.338 4.640 -0.000 0.000 0.199 102 D C 1.827 178.223 176.300 0.161 0.000 0.997 102 D CA 1.836 55.911 54.000 0.125 0.000 0.863 102 D CB -1.066 39.790 40.800 0.093 0.000 0.928 102 D HN 0.617 nan 8.370 nan 0.000 0.458 103 N N 0.513 119.316 118.700 0.171 0.000 2.084 103 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 103 N C 1.771 177.432 175.510 0.252 0.000 1.030 103 N CA 1.987 55.156 53.050 0.197 0.000 0.849 103 N CB -0.277 38.353 38.487 0.238 0.000 1.012 103 N HN 0.143 nan 8.380 nan 0.000 0.423 104 V N 0.083 120.149 119.914 0.253 0.000 2.490 104 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 104 V C 2.314 178.534 176.094 0.210 0.000 1.061 104 V CA 1.244 63.699 62.300 0.259 0.000 1.064 104 V CB -0.567 31.429 31.823 0.288 0.000 0.670 104 V HN 0.200 nan 8.190 nan 0.000 0.461 105 V N -0.868 119.195 119.914 0.248 0.000 2.594 105 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 105 V C 2.120 178.352 176.094 0.231 0.000 1.069 105 V CA 2.288 64.779 62.300 0.318 0.000 1.082 105 V CB -0.833 31.167 31.823 0.295 0.000 0.680 105 V HN 0.679 nan 8.190 nan 0.000 0.469 106 Y N 1.205 121.551 120.300 0.077 0.000 2.269 106 Y HA 0.023 4.573 4.550 -0.000 0.000 0.294 106 Y C 2.387 178.269 175.900 -0.030 0.000 1.120 106 Y CA 1.223 59.338 58.100 0.026 0.000 1.159 106 Y CB -0.000 38.476 38.460 0.028 0.000 1.024 106 Y HN 0.043 nan 8.280 nan 0.000 0.532 107 R N -0.004 120.524 120.500 0.046 0.000 2.340 107 R HA 0.039 4.379 4.340 -0.000 0.000 0.215 107 R C 0.425 176.584 176.300 -0.234 0.000 1.017 107 R CA 0.239 56.286 56.100 -0.089 0.000 1.111 107 R CB -0.045 30.298 30.300 0.071 0.000 1.049 107 R HN 0.288 nan 8.270 nan 0.000 0.490 108 L N -1.651 119.387 121.223 -0.308 0.000 3.086 108 L HA 0.320 4.660 4.340 -0.000 0.000 0.274 108 L C 1.145 177.559 176.870 -0.760 0.000 1.184 108 L CA 0.858 55.376 54.840 -0.537 0.000 1.002 108 L CB 0.892 42.605 42.059 -0.577 0.000 1.383 108 L HN 0.307 nan 8.230 nan 0.000 0.582 109 G N -0.725 107.755 108.800 -0.534 0.000 2.268 109 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.240 109 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.240 109 G C 1.042 175.787 174.900 -0.258 0.000 1.010 109 G CA 0.477 45.324 45.100 -0.421 0.000 0.618 109 G HN 0.189 nan 8.290 nan 0.000 0.516 110 F N 1.730 121.644 119.950 -0.061 0.000 2.147 110 F HA 0.272 4.799 4.527 -0.000 0.000 0.301 110 F C 2.045 177.837 175.800 -0.014 0.000 1.084 110 F CA 1.220 59.203 58.000 -0.028 0.000 1.268 110 F CB -0.640 38.359 39.000 -0.002 0.000 1.009 110 F HN 0.618 nan 8.300 nan 0.000 0.486 111 A N -0.800 122.116 122.820 0.161 0.000 2.355 111 A HA 0.582 4.902 4.320 -0.000 0.000 0.324 111 A C 0.668 178.310 177.584 0.098 0.000 1.117 111 A CA -0.236 51.887 52.037 0.144 0.000 0.785 111 A CB 1.455 20.579 19.000 0.207 0.000 1.254 111 A HN -0.015 nan 8.150 nan 0.000 0.453 112 V N 1.266 121.247 119.914 0.111 0.000 2.591 112 V HA 0.090 4.210 4.120 -0.000 0.000 0.249 112 V C 0.988 177.264 176.094 0.303 0.000 1.053 112 V CA 2.379 64.747 62.300 0.112 0.000 1.068 112 V CB 0.149 32.021 31.823 0.082 0.000 0.689 112 V HN 0.950 nan 8.190 nan 0.000 0.462 113 S N -1.406 114.487 115.700 0.321 0.000 2.600 113 S HA 0.434 4.904 4.470 -0.000 0.000 0.300 113 S C 0.953 175.640 174.600 0.145 0.000 1.087 113 S CA -0.771 57.603 58.200 0.290 0.000 0.965 113 S CB 1.675 64.942 63.200 0.111 0.000 1.089 113 S HN 0.408 nan 8.310 nan 0.000 0.496 114 R N 1.582 121.866 120.500 -0.361 0.000 2.115 114 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 114 R C 1.992 178.209 176.300 -0.139 0.000 1.111 114 R CA 1.038 56.861 56.100 -0.460 0.000 0.976 114 R CB -0.202 29.709 30.300 -0.648 0.000 0.870 114 R HN 0.588 nan 8.270 nan 0.000 0.445 115 R N 0.875 121.316 120.500 -0.098 0.000 2.075 115 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 115 R C 2.328 178.634 176.300 0.010 0.000 1.114 115 R CA 1.058 57.128 56.100 -0.050 0.000 0.972 115 R CB -0.244 30.018 30.300 -0.062 0.000 0.869 115 R HN 0.308 nan 8.270 nan 0.000 0.437 116 Q N 1.009 120.835 119.800 0.043 0.000 2.226 116 Q HA -0.106 4.233 4.340 -0.000 0.000 0.204 116 Q C 1.938 177.999 176.000 0.103 0.000 0.975 116 Q CA 1.378 57.227 55.803 0.076 0.000 0.866 116 Q CB -0.004 28.788 28.738 0.088 0.000 0.915 116 Q HN 0.338 nan 8.270 nan 0.000 0.440 117 A N 1.121 124.013 122.820 0.121 0.000 1.877 117 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 117 A C 2.110 179.758 177.584 0.106 0.000 1.186 117 A CA 1.518 53.644 52.037 0.147 0.000 0.620 117 A CB -0.652 18.461 19.000 0.189 0.000 0.822 117 A HN 0.425 nan 8.150 nan 0.000 0.443 118 R N -0.783 119.757 120.500 0.066 0.000 2.096 118 R HA -0.268 4.072 4.340 -0.000 0.000 0.240 118 R C 2.510 178.828 176.300 0.029 0.000 1.139 118 R CA 2.190 58.312 56.100 0.038 0.000 0.952 118 R CB -0.315 29.991 30.300 0.011 0.000 0.854 118 R HN 0.662 nan 8.270 nan 0.000 0.436 119 Q N 0.657 120.487 119.800 0.051 0.000 2.014 119 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 119 Q C 2.027 178.134 176.000 0.178 0.000 0.993 119 Q CA 2.157 58.009 55.803 0.082 0.000 0.850 119 Q CB -0.439 28.387 28.738 0.145 0.000 0.916 119 Q HN 0.449 nan 8.270 nan 0.000 0.417 120 L N -0.568 120.788 121.223 0.222 0.000 1.989 120 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 120 L C 2.423 179.441 176.870 0.248 0.000 1.071 120 L CA 1.393 56.429 54.840 0.328 0.000 0.749 120 L CB -0.815 41.348 42.059 0.174 0.000 0.890 120 L HN 0.173 nan 8.230 nan 0.000 0.431 121 V N -0.414 119.570 119.914 0.117 0.000 2.469 121 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 121 V C 2.732 178.815 176.094 -0.019 0.000 1.064 121 V CA 1.525 63.851 62.300 0.043 0.000 1.066 121 V CB -0.782 31.065 31.823 0.039 0.000 0.667 121 V HN 0.431 nan 8.190 nan 0.000 0.461 122 R N 0.042 120.504 120.500 -0.063 0.000 2.073 122 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 122 R C 1.981 178.133 176.300 -0.246 0.000 1.134 122 R CA 1.631 57.618 56.100 -0.188 0.000 0.952 122 R CB -0.703 29.410 30.300 -0.312 0.000 0.850 122 R HN 0.592 nan 8.270 nan 0.000 0.433 123 H N -0.515 118.516 119.070 -0.065 0.000 2.572 123 H HA 0.102 4.658 4.556 -0.000 0.000 0.278 123 H C 0.845 175.927 175.328 -0.410 0.000 1.050 123 H CA 0.786 56.686 56.048 -0.246 0.000 1.168 123 H CB -0.236 29.334 29.762 -0.320 0.000 1.316 123 H HN 0.502 nan 8.280 nan 0.000 0.610 124 G N 1.242 109.948 108.800 -0.157 0.000 2.187 124 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.261 124 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.261 124 G C 0.856 175.668 174.900 -0.146 0.000 1.000 124 G CA 0.519 45.535 45.100 -0.140 0.000 0.718 124 G HN 0.538 nan 8.290 nan 0.000 0.519 125 H N -0.698 118.377 119.070 0.009 0.000 2.543 125 H HA 0.056 4.612 4.556 -0.000 0.000 0.286 125 H C 1.425 176.698 175.328 -0.091 0.000 1.037 125 H CA 1.221 57.255 56.048 -0.024 0.000 1.250 125 H CB 0.253 30.018 29.762 0.005 0.000 1.373 125 H HN 0.402 nan 8.280 nan 0.000 0.580 126 I N 0.400 120.963 120.570 -0.012 0.000 2.562 126 I HA 0.203 4.373 4.170 -0.000 0.000 0.301 126 I C 0.841 176.886 176.117 -0.121 0.000 1.003 126 I CA -0.477 60.756 61.300 -0.112 0.000 1.127 126 I CB 1.918 39.858 38.000 -0.100 0.000 1.304 126 I HN -0.156 nan 8.210 nan 0.000 0.446 127 T N 4.188 118.654 114.554 -0.146 0.000 2.924 127 T HA 0.755 5.104 4.350 -0.000 0.000 0.291 127 T C -1.254 173.372 174.700 -0.124 0.000 1.045 127 T CA -0.408 61.618 62.100 -0.124 0.000 1.015 127 T CB 1.648 70.457 68.868 -0.097 0.000 1.103 127 T HN 0.290 nan 8.240 nan 0.000 0.496 128 V N 4.682 124.521 119.914 -0.124 0.000 2.445 128 V HA 0.363 4.483 4.120 -0.000 0.000 0.283 128 V C -0.243 175.816 176.094 -0.059 0.000 1.014 128 V CA -0.850 61.386 62.300 -0.106 0.000 0.852 128 V CB 0.951 32.650 31.823 -0.206 0.000 1.021 128 V HN 1.079 nan 8.190 nan 0.000 0.435 129 N N 3.761 122.447 118.700 -0.024 0.000 2.753 129 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 129 N C 1.069 176.572 175.510 -0.012 0.000 1.097 129 N CA 2.287 55.335 53.050 -0.004 0.000 0.786 129 N CB -1.209 37.288 38.487 0.016 0.000 1.137 129 N HN 1.369 nan 8.380 nan 0.000 0.566 130 G N -1.827 106.955 108.800 -0.029 0.000 2.697 130 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.200 130 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.200 130 G C -0.028 174.849 174.900 -0.039 0.000 1.106 130 G CA -0.133 44.950 45.100 -0.028 0.000 0.748 130 G HN 0.350 nan 8.290 nan 0.000 0.503 131 R N 1.723 122.196 120.500 -0.044 0.000 2.489 131 R HA 0.466 4.806 4.340 -0.000 0.000 0.287 131 R C 1.189 177.440 176.300 -0.082 0.000 1.053 131 R CA 0.139 56.208 56.100 -0.052 0.000 1.036 131 R CB 0.225 30.498 30.300 -0.044 0.000 0.966 131 R HN 0.644 nan 8.270 nan 0.000 0.432 132 R N 1.938 122.396 120.500 -0.071 0.000 4.164 132 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 132 R C -0.670 175.573 176.300 -0.095 0.000 1.712 132 R CA -0.404 55.646 56.100 -0.083 0.000 1.457 132 R CB -0.251 30.008 30.300 -0.068 0.000 1.387 132 R HN 0.158 nan 8.270 nan 0.000 0.785 133 V N 3.864 123.695 119.914 -0.138 0.000 2.452 133 V HA -0.098 4.022 4.120 -0.000 0.000 0.286 133 V C 0.934 176.958 176.094 -0.115 0.000 0.995 133 V CA 0.581 62.784 62.300 -0.161 0.000 1.116 133 V CB 0.209 31.816 31.823 -0.361 0.000 0.954 133 V HN 0.724 nan 8.190 nan 0.000 0.473 134 D N 3.882 124.239 120.400 -0.073 0.000 2.346 134 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 134 D C 0.557 176.834 176.300 -0.039 0.000 1.001 134 D CA -0.100 53.862 54.000 -0.063 0.000 0.871 134 D CB 0.077 40.839 40.800 -0.065 0.000 0.943 134 D HN 0.314 nan 8.370 nan 0.000 0.518 135 L N 1.956 123.173 121.223 -0.010 0.000 2.530 135 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 135 L C -1.450 175.446 176.870 0.044 0.000 1.141 135 L CA -0.984 53.875 54.840 0.033 0.000 0.905 135 L CB 0.024 42.139 42.059 0.093 0.000 1.202 135 L HN -0.133 nan 8.230 nan 0.000 0.473 136 P HA -0.084 nan 4.420 nan 0.000 0.221 136 P C 1.086 178.434 177.300 0.080 0.000 1.145 136 P CA 0.886 64.015 63.100 0.048 0.000 0.795 136 P CB 0.482 32.202 31.700 0.033 0.000 0.775 137 S N -1.511 114.242 115.700 0.088 0.000 2.163 137 S HA -0.018 4.452 4.470 -0.000 0.000 0.151 137 S C 0.044 174.746 174.600 0.169 0.000 1.382 137 S CA -0.099 58.159 58.200 0.097 0.000 2.383 137 S CB -1.117 62.124 63.200 0.068 0.000 0.325 137 S HN 0.121 nan 8.310 nan 0.000 0.349 138 Y N 2.516 122.810 120.300 -0.010 0.000 2.734 138 Y HA -0.223 4.327 4.550 -0.000 0.000 0.086 138 Y C -0.237 175.641 175.900 -0.037 0.000 1.850 138 Y CA -0.187 57.900 58.100 -0.021 0.000 1.222 138 Y CB -0.868 37.584 38.460 -0.014 0.000 1.866 138 Y HN 0.279 nan 8.280 nan 0.000 0.293 139 R N 4.979 125.409 120.500 -0.117 0.000 2.343 139 R HA 0.291 4.631 4.340 -0.000 0.000 0.326 139 R C -0.307 175.935 176.300 -0.097 0.000 1.055 139 R CA -0.168 55.873 56.100 -0.098 0.000 0.961 139 R CB 0.521 30.731 30.300 -0.150 0.000 0.978 139 R HN 0.312 nan 8.270 nan 0.000 0.443 140 V N 6.224 126.122 119.914 -0.026 0.000 2.403 140 V HA -0.005 4.115 4.120 -0.000 0.000 0.265 140 V C 1.041 176.943 176.094 -0.320 0.000 1.034 140 V CA 0.166 62.432 62.300 -0.055 0.000 1.036 140 V CB -0.315 31.445 31.823 -0.105 0.000 1.032 140 V HN 0.658 nan 8.190 nan 0.000 0.478 141 R N 5.389 125.806 120.500 -0.139 0.000 2.863 141 R HA 0.170 4.510 4.340 -0.000 0.000 0.273 141 R C -2.374 173.900 176.300 -0.043 0.000 1.057 141 R CA -1.376 54.657 56.100 -0.112 0.000 1.191 141 R CB -0.366 29.918 30.300 -0.027 0.000 1.104 141 R HN 0.389 nan 8.270 nan 0.000 0.519 142 P HA 0.044 nan 4.420 nan 0.000 0.264 142 P C -0.474 176.982 177.300 0.260 0.000 1.236 142 P CA 0.850 64.166 63.100 0.361 0.000 0.811 142 P CB 0.444 32.300 31.700 0.259 0.000 0.840 143 G N 2.307 111.301 108.800 0.323 0.000 2.860 143 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.547 143 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.547 143 G C -1.258 173.738 174.900 0.161 0.000 1.103 143 G CA -0.817 44.404 45.100 0.202 0.000 1.126 143 G HN 0.415 nan 8.290 nan 0.000 0.490 144 D N 0.658 121.161 120.400 0.172 0.000 2.655 144 D HA 0.330 4.970 4.640 -0.000 0.000 0.229 144 D C -0.268 176.098 176.300 0.111 0.000 1.229 144 D CA -0.565 53.512 54.000 0.128 0.000 0.807 144 D CB 1.444 42.321 40.800 0.129 0.000 1.514 144 D HN 0.375 nan 8.370 nan 0.000 0.444 145 E N 1.281 121.524 120.200 0.072 0.000 1.998 145 E HA 0.267 4.617 4.350 -0.000 0.000 0.257 145 E C 0.086 176.712 176.600 0.042 0.000 1.038 145 E CA -0.157 56.278 56.400 0.058 0.000 0.869 145 E CB 0.512 30.232 29.700 0.034 0.000 1.135 145 E HN 0.271 nan 8.360 nan 0.000 0.430 146 I N 2.826 123.446 120.570 0.084 0.000 2.280 146 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 146 I C 0.769 176.896 176.117 0.016 0.000 1.121 146 I CA -0.190 61.155 61.300 0.074 0.000 1.798 146 I CB -0.454 37.660 38.000 0.190 0.000 1.489 146 I HN 0.317 nan 8.210 nan 0.000 0.805 147 A N 4.116 126.894 122.820 -0.071 0.000 2.257 147 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 147 A C 0.007 177.399 177.584 -0.320 0.000 1.201 147 A CA -0.393 51.554 52.037 -0.150 0.000 0.863 147 A CB 0.728 19.686 19.000 -0.071 0.000 1.256 147 A HN 0.223 nan 8.150 nan 0.000 0.506 148 V N 0.517 120.250 119.914 -0.301 0.000 2.398 148 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 148 V C 0.854 176.867 176.094 -0.135 0.000 1.026 148 V CA -0.396 61.737 62.300 -0.279 0.000 0.868 148 V CB 0.695 32.349 31.823 -0.282 0.000 0.982 148 V HN 1.172 nan 8.190 nan 0.000 0.443 149 A N 3.431 126.193 122.820 -0.097 0.000 2.555 149 A HA 0.121 4.441 4.320 -0.000 0.000 0.233 149 A C 1.284 178.847 177.584 -0.036 0.000 1.060 149 A CA 0.113 52.116 52.037 -0.056 0.000 0.759 149 A CB -0.014 18.962 19.000 -0.041 0.000 0.995 149 A HN 0.969 nan 8.150 nan 0.000 0.506 150 E N 0.880 121.062 120.200 -0.029 0.000 2.033 150 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 150 E C 1.950 178.545 176.600 -0.009 0.000 1.011 150 E CA 2.093 58.481 56.400 -0.019 0.000 0.815 150 E CB -0.172 29.518 29.700 -0.017 0.000 0.755 150 E HN 0.762 nan 8.360 nan 0.000 0.451 151 K N -0.037 120.361 120.400 -0.003 0.000 2.113 151 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 151 K C 1.794 178.412 176.600 0.030 0.000 1.047 151 K CA 1.673 57.965 56.287 0.009 0.000 0.928 151 K CB -0.100 32.405 32.500 0.008 0.000 0.716 151 K HN 0.012 nan 8.250 nan 0.000 0.446 152 S N 0.373 116.100 115.700 0.046 0.000 2.562 152 S HA 0.065 4.534 4.470 -0.000 0.000 0.221 152 S C 1.411 176.017 174.600 0.011 0.000 0.975 152 S CA 0.097 58.347 58.200 0.084 0.000 0.918 152 S CB -0.010 63.290 63.200 0.166 0.000 0.772 152 S HN 0.319 nan 8.310 nan 0.000 0.531 153 R N 2.769 123.265 120.500 -0.007 0.000 2.113 153 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 153 R C 0.661 176.952 176.300 -0.015 0.000 1.129 153 R CA 1.477 57.565 56.100 -0.020 0.000 0.915 153 R CB -0.582 29.707 30.300 -0.018 0.000 0.837 153 R HN 0.463 nan 8.270 nan 0.000 0.430 154 N N 2.083 120.777 118.700 -0.011 0.000 2.895 154 N HA 0.056 4.796 4.740 -0.000 0.000 0.277 154 N C -0.840 174.660 175.510 -0.016 0.000 1.185 154 N CA 0.426 53.469 53.050 -0.012 0.000 1.106 154 N CB 0.070 38.552 38.487 -0.009 0.000 1.422 154 N HN 0.154 nan 8.380 nan 0.000 0.521 155 L N 0.750 121.957 121.223 -0.027 0.000 2.362 155 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 155 L C 1.028 177.873 176.870 -0.043 0.000 1.002 155 L CA -0.880 53.934 54.840 -0.043 0.000 0.818 155 L CB 1.992 44.002 42.059 -0.081 0.000 1.298 155 L HN 0.120 nan 8.230 nan 0.000 0.420 156 E N 1.417 121.592 120.200 -0.041 0.000 2.013 156 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 156 E C 1.604 178.182 176.600 -0.035 0.000 1.018 156 E CA 1.417 57.797 56.400 -0.033 0.000 0.834 156 E CB -0.159 29.523 29.700 -0.030 0.000 0.770 156 E HN 0.481 nan 8.360 nan 0.000 0.459 157 L N 0.413 121.607 121.223 -0.048 0.000 2.079 157 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 157 L C 1.949 178.799 176.870 -0.034 0.000 1.081 157 L CA 1.441 56.256 54.840 -0.042 0.000 0.752 157 L CB -0.371 41.655 42.059 -0.056 0.000 0.896 157 L HN 0.207 nan 8.230 nan 0.000 0.433 158 I N -0.712 119.828 120.570 -0.050 0.000 2.142 158 I HA -0.265 3.904 4.170 -0.000 0.000 0.240 158 I C 2.633 178.751 176.117 0.002 0.000 1.078 158 I CA 1.191 62.477 61.300 -0.023 0.000 1.343 158 I CB -1.001 36.973 38.000 -0.043 0.000 1.046 158 I HN 0.336 nan 8.210 nan 0.000 0.405 159 R N 0.809 121.304 120.500 -0.009 0.000 2.094 159 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 159 R C 2.123 178.419 176.300 -0.007 0.000 1.137 159 R CA 1.548 57.645 56.100 -0.005 0.000 0.943 159 R CB -1.031 29.262 30.300 -0.011 0.000 0.850 159 R HN 0.577 nan 8.270 nan 0.000 0.433 160 Q N 0.383 120.176 119.800 -0.012 0.000 2.133 160 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 160 Q C 1.811 177.800 176.000 -0.019 0.000 0.991 160 Q CA 1.740 57.534 55.803 -0.016 0.000 0.867 160 Q CB -0.295 28.434 28.738 -0.015 0.000 0.911 160 Q HN 0.378 nan 8.270 nan 0.000 0.417 161 N N 0.520 119.215 118.700 -0.009 0.000 2.142 161 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 161 N C 1.873 177.367 175.510 -0.027 0.000 1.023 161 N CA 1.086 54.128 53.050 -0.013 0.000 0.852 161 N CB -0.258 38.241 38.487 0.019 0.000 0.998 161 N HN 0.250 nan 8.380 nan 0.000 0.424 162 L N 0.581 121.805 121.223 0.002 0.000 2.072 162 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 162 L C 2.410 179.261 176.870 -0.031 0.000 1.079 162 L CA 0.973 55.812 54.840 -0.002 0.000 0.752 162 L CB -0.512 41.573 42.059 0.042 0.000 0.906 162 L HN 0.059 nan 8.230 nan 0.000 0.436 163 E N 1.130 121.315 120.200 -0.026 0.000 2.070 163 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 163 E C 2.110 178.680 176.600 -0.051 0.000 1.004 163 E CA 1.773 58.153 56.400 -0.034 0.000 0.805 163 E CB -0.136 29.547 29.700 -0.028 0.000 0.744 163 E HN 0.378 nan 8.360 nan 0.000 0.451 164 A N -0.280 122.504 122.820 -0.060 0.000 2.066 164 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 164 A C 1.900 179.421 177.584 -0.105 0.000 1.157 164 A CA 1.248 53.236 52.037 -0.081 0.000 0.670 164 A CB -0.351 18.597 19.000 -0.087 0.000 0.804 164 A HN 0.351 nan 8.150 nan 0.000 0.453 165 M N 0.829 120.365 119.600 -0.106 0.000 2.654 165 M HA 0.140 4.620 4.480 -0.000 0.000 0.217 165 M C 0.311 176.541 176.300 -0.116 0.000 1.183 165 M CA -0.301 54.918 55.300 -0.135 0.000 0.991 165 M CB -0.990 31.514 32.600 -0.160 0.000 1.749 165 M HN 0.304 nan 8.290 nan 0.000 0.475 166 K N -0.673 119.672 120.400 -0.092 0.000 2.401 166 K HA 0.562 4.882 4.320 -0.000 0.000 0.278 166 K C 1.008 177.556 176.600 -0.086 0.000 1.018 166 K CA 0.390 56.631 56.287 -0.078 0.000 0.981 166 K CB -0.615 31.848 32.500 -0.062 0.000 0.933 166 K HN 0.265 nan 8.250 nan 0.000 0.477 167 G N 1.562 110.314 108.800 -0.080 0.000 2.672 167 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.324 167 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.324 167 G C -0.885 173.954 174.900 -0.101 0.000 1.286 167 G CA 0.395 45.447 45.100 -0.081 0.000 1.004 167 G HN 0.915 nan 8.290 nan 0.000 0.548 168 R N -0.430 120.011 120.500 -0.097 0.000 2.331 168 R HA -0.108 4.232 4.340 -0.000 0.000 0.335 168 R C 0.391 176.619 176.300 -0.120 0.000 1.089 168 R CA 1.322 57.355 56.100 -0.112 0.000 0.921 168 R CB -1.473 28.745 30.300 -0.137 0.000 2.657 168 R HN 0.886 nan 8.270 nan 0.000 0.496 169 K N 0.679 121.019 120.400 -0.100 0.000 2.550 169 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 169 K C 0.510 177.032 176.600 -0.129 0.000 0.987 169 K CA 0.536 56.760 56.287 -0.105 0.000 1.048 169 K CB 0.671 33.126 32.500 -0.075 0.000 0.879 169 K HN 0.333 nan 8.250 nan 0.000 0.491 170 V N 1.178 120.991 119.914 -0.168 0.000 2.924 170 V HA 0.483 4.603 4.120 -0.000 0.000 0.300 170 V C -0.832 175.067 176.094 -0.326 0.000 1.227 170 V CA 0.261 62.430 62.300 -0.218 0.000 0.954 170 V CB 1.721 33.396 31.823 -0.245 0.000 1.055 170 V HN 1.004 nan 8.190 nan 0.000 0.429 171 G N 7.560 116.101 108.800 -0.433 0.000 2.402 171 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.241 171 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.241 171 G C -1.812 172.744 174.900 -0.574 0.000 0.871 171 G CA 0.041 44.593 45.100 -0.912 0.000 1.232 171 G HN 0.753 nan 8.290 nan 0.000 0.369 172 P HA -0.090 nan 4.420 nan 0.000 0.219 172 P C 1.476 178.788 177.300 0.020 0.000 1.146 172 P CA 1.846 64.945 63.100 -0.002 0.000 0.808 172 P CB -0.034 31.764 31.700 0.163 0.000 0.779 173 W N -1.177 120.042 121.300 -0.134 0.000 3.325 173 W HA 0.483 5.143 4.660 -0.000 0.000 0.370 173 W C -0.619 175.723 176.519 -0.294 0.000 1.169 173 W CA -0.387 56.825 57.345 -0.222 0.000 1.874 173 W CB -0.621 28.668 29.460 -0.285 0.000 1.076 173 W HN -0.259 nan 8.180 nan 0.000 0.684 174 L N 2.260 123.110 121.223 -0.622 0.000 2.409 174 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 174 L C 0.178 176.865 176.870 -0.304 0.000 0.992 174 L CA -1.194 53.320 54.840 -0.543 0.000 0.817 174 L CB 2.317 43.929 42.059 -0.745 0.000 1.350 174 L HN 0.013 nan 8.230 nan 0.000 0.411 175 S N 1.637 117.221 115.700 -0.192 0.000 2.607 175 S HA 0.855 5.325 4.470 -0.000 0.000 0.303 175 S C -1.110 173.422 174.600 -0.113 0.000 1.086 175 S CA -0.739 57.384 58.200 -0.128 0.000 0.995 175 S CB 2.396 65.554 63.200 -0.069 0.000 1.084 175 S HN 0.441 nan 8.310 nan 0.000 0.507 176 L N 1.953 123.117 121.223 -0.099 0.000 2.504 176 L HA 0.475 4.815 4.340 -0.000 0.000 0.265 176 L C -1.165 175.677 176.870 -0.047 0.000 0.975 176 L CA -0.182 54.604 54.840 -0.089 0.000 0.864 176 L CB 1.733 43.695 42.059 -0.162 0.000 1.212 176 L HN 0.946 nan 8.230 nan 0.000 0.416 177 D N 4.152 124.551 120.400 -0.001 0.000 2.619 177 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 177 D C 1.213 177.527 176.300 0.025 0.000 1.133 177 D CA 0.047 54.053 54.000 0.010 0.000 1.017 177 D CB 0.714 41.528 40.800 0.024 0.000 1.077 177 D HN 0.449 nan 8.370 nan 0.000 0.503 178 V N 2.658 122.571 119.914 -0.002 0.000 2.453 178 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 178 V C 2.039 178.145 176.094 0.020 0.000 1.068 178 V CA 1.715 64.018 62.300 0.005 0.000 1.070 178 V CB -0.447 31.357 31.823 -0.031 0.000 0.664 178 V HN 0.384 nan 8.190 nan 0.000 0.461 179 E N 1.259 121.464 120.200 0.008 0.000 2.033 179 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 179 E C 2.180 178.790 176.600 0.016 0.000 1.011 179 E CA 1.640 58.044 56.400 0.007 0.000 0.815 179 E CB -0.726 28.974 29.700 0.001 0.000 0.755 179 E HN 0.590 nan 8.360 nan 0.000 0.451 180 G N -0.844 107.970 108.800 0.023 0.000 3.189 180 G HA2 0.168 4.128 3.960 -0.000 0.000 0.225 180 G HA3 0.168 4.128 3.960 -0.000 0.000 0.225 180 G C -0.070 174.852 174.900 0.036 0.000 1.159 180 G CA -0.094 45.019 45.100 0.022 0.000 0.763 180 G HN 0.116 nan 8.290 nan 0.000 0.549 181 M N -0.237 119.407 119.600 0.073 0.000 2.450 181 M HA -0.161 4.319 4.480 -0.000 0.000 0.192 181 M C -0.127 176.260 176.300 0.146 0.000 0.753 181 M CA 0.844 56.228 55.300 0.139 0.000 0.532 181 M CB -1.562 31.073 32.600 0.059 0.000 1.263 181 M HN 0.566 nan 8.290 nan 0.000 0.885 182 K N -0.779 119.745 120.400 0.207 0.000 2.527 182 K HA 0.911 5.231 4.320 -0.000 0.000 0.260 182 K C -0.353 176.400 176.600 0.256 0.000 0.937 182 K CA -0.596 55.815 56.287 0.207 0.000 0.826 182 K CB 2.553 35.099 32.500 0.077 0.000 1.359 182 K HN 0.153 nan 8.250 nan 0.000 0.434 183 G N 1.387 110.366 108.800 0.297 0.000 2.658 183 G HA2 0.647 4.607 3.960 -0.000 0.000 0.292 183 G HA3 0.647 4.607 3.960 -0.000 0.000 0.292 183 G C -1.567 173.409 174.900 0.128 0.000 1.320 183 G CA -0.956 44.241 45.100 0.162 0.000 0.933 183 G HN 0.476 nan 8.290 nan 0.000 0.476 184 K N -0.694 119.751 120.400 0.076 0.000 2.443 184 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 184 K C -1.826 174.850 176.600 0.127 0.000 0.972 184 K CA -0.756 55.595 56.287 0.106 0.000 0.833 184 K CB 3.026 35.567 32.500 0.068 0.000 1.317 184 K HN 0.334 nan 8.250 nan 0.000 0.441 185 F N 3.870 123.855 119.950 0.058 0.000 2.291 185 F HA 0.241 4.768 4.527 -0.000 0.000 0.368 185 F C 0.674 176.544 175.800 0.117 0.000 1.085 185 F CA -0.596 57.463 58.000 0.098 0.000 1.165 185 F CB -0.009 39.081 39.000 0.149 0.000 1.429 185 F HN 0.477 nan 8.300 nan 0.000 0.503 186 L N 3.675 124.815 121.223 -0.138 0.000 1.924 186 L HA -0.119 4.221 4.340 -0.000 0.000 0.222 186 L C 1.309 178.169 176.870 -0.017 0.000 1.081 186 L CA 1.426 56.235 54.840 -0.052 0.000 0.780 186 L CB -0.545 41.470 42.059 -0.072 0.000 0.891 186 L HN 0.517 nan 8.230 nan 0.000 0.434 187 R N -0.641 119.784 120.500 -0.124 0.000 2.922 187 R HA 0.562 4.902 4.340 -0.000 0.000 0.256 187 R C -1.295 174.952 176.300 -0.087 0.000 1.138 187 R CA -0.988 55.109 56.100 -0.005 0.000 0.995 187 R CB 0.767 31.084 30.300 0.028 0.000 1.226 187 R HN -0.156 nan 8.270 nan 0.000 0.481 188 L N 1.947 123.222 121.223 0.086 0.000 2.418 188 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 188 L C -1.987 174.740 176.870 -0.238 0.000 1.135 188 L CA -1.610 53.269 54.840 0.066 0.000 0.870 188 L CB 0.092 42.202 42.059 0.085 0.000 1.154 188 L HN 0.488 nan 8.230 nan 0.000 0.462 189 P HA -0.034 nan 4.420 nan 0.000 0.258 189 P C -0.617 176.382 177.300 -0.500 0.000 1.214 189 P CA -0.175 62.281 63.100 -1.073 0.000 0.872 189 P CB 0.176 30.793 31.700 -1.807 0.000 0.890 190 D N 2.992 123.215 120.400 -0.294 0.000 2.478 190 D HA -0.077 4.563 4.640 -0.000 0.000 0.234 190 D C 1.542 177.748 176.300 -0.156 0.000 1.154 190 D CA 0.097 54.001 54.000 -0.159 0.000 0.874 190 D CB 0.664 41.415 40.800 -0.082 0.000 1.198 190 D HN 0.209 nan 8.370 nan 0.000 0.455 191 R N 2.324 122.765 120.500 -0.098 0.000 2.096 191 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 191 R C 1.464 177.738 176.300 -0.044 0.000 1.139 191 R CA 1.874 57.934 56.100 -0.067 0.000 0.952 191 R CB -0.306 29.973 30.300 -0.034 0.000 0.854 191 R HN 0.571 nan 8.270 nan 0.000 0.436 192 E N -0.020 120.162 120.200 -0.029 0.000 2.085 192 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 192 E C 1.625 178.230 176.600 0.008 0.000 0.994 192 E CA 1.406 57.804 56.400 -0.003 0.000 0.801 192 E CB -0.214 29.487 29.700 0.002 0.000 0.743 192 E HN 0.449 nan 8.360 nan 0.000 0.453 193 D N 0.373 120.768 120.400 -0.009 0.000 2.123 193 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 193 D C 0.900 177.236 176.300 0.061 0.000 0.992 193 D CA 0.744 54.768 54.000 0.040 0.000 0.833 193 D CB -0.081 40.738 40.800 0.033 0.000 0.954 193 D HN 0.011 nan 8.370 nan 0.000 0.455 194 L N -0.183 121.029 121.223 -0.018 0.000 2.475 194 L HA 0.394 4.734 4.340 -0.000 0.000 0.250 194 L C 0.518 177.429 176.870 0.069 0.000 1.224 194 L CA -0.154 54.706 54.840 0.033 0.000 0.821 194 L CB 0.041 42.089 42.059 -0.017 0.000 1.141 194 L HN -0.020 nan 8.230 nan 0.000 0.494 195 A N 2.040 124.919 122.820 0.099 0.000 2.730 195 A HA 0.483 4.803 4.320 -0.000 0.000 0.280 195 A C -1.212 176.438 177.584 0.110 0.000 1.307 195 A CA -0.447 51.646 52.037 0.094 0.000 0.933 195 A CB -0.109 18.946 19.000 0.092 0.000 1.431 195 A HN 0.334 nan 8.150 nan 0.000 0.601 196 L N 1.913 123.203 121.223 0.112 0.000 2.334 196 L HA 0.612 4.951 4.340 -0.000 0.000 0.275 196 L C -1.211 175.715 176.870 0.094 0.000 1.036 196 L CA -1.586 53.326 54.840 0.120 0.000 0.807 196 L CB 0.797 42.952 42.059 0.161 0.000 1.231 196 L HN 0.376 nan 8.230 nan 0.000 0.438 197 P HA 0.006 nan 4.420 nan 0.000 0.269 197 P C -0.381 176.951 177.300 0.053 0.000 1.376 197 P CA 0.471 63.600 63.100 0.049 0.000 0.775 197 P CB -0.096 31.615 31.700 0.019 0.000 1.345 198 V N 0.055 120.016 119.914 0.080 0.000 2.919 198 V HA 0.391 4.511 4.120 -0.000 0.000 0.316 198 V C 0.260 176.405 176.094 0.084 0.000 1.077 198 V CA -0.998 61.354 62.300 0.086 0.000 0.977 198 V CB 2.101 34.002 31.823 0.130 0.000 1.039 198 V HN -0.030 nan 8.190 nan 0.000 0.441 199 N N 2.309 121.055 118.700 0.077 0.000 2.546 199 N HA 0.151 4.891 4.740 -0.000 0.000 0.238 199 N C 1.142 176.711 175.510 0.097 0.000 0.984 199 N CA -0.415 52.678 53.050 0.073 0.000 0.935 199 N CB 1.298 39.816 38.487 0.051 0.000 1.122 199 N HN 0.845 nan 8.380 nan 0.000 0.510 200 E N 3.344 123.610 120.200 0.109 0.000 2.070 200 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 200 E C 0.612 177.285 176.600 0.122 0.000 1.004 200 E CA 1.304 57.785 56.400 0.135 0.000 0.805 200 E CB -0.238 29.533 29.700 0.118 0.000 0.744 200 E HN 0.552 nan 8.360 nan 0.000 0.451 201 Q N 0.751 120.605 119.800 0.089 0.000 2.133 201 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 201 Q C 2.632 178.689 176.000 0.095 0.000 0.991 201 Q CA 1.541 57.392 55.803 0.080 0.000 0.867 201 Q CB -0.412 28.360 28.738 0.057 0.000 0.911 201 Q HN 0.466 nan 8.270 nan 0.000 0.417 202 L N -0.543 120.732 121.223 0.087 0.000 2.044 202 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 202 L C 2.484 179.426 176.870 0.120 0.000 1.075 202 L CA 0.717 55.605 54.840 0.080 0.000 0.747 202 L CB -0.755 41.328 42.059 0.040 0.000 0.903 202 L HN 0.003 nan 8.230 nan 0.000 0.435 203 V N 0.612 120.615 119.914 0.150 0.000 2.392 203 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 203 V C 2.364 178.661 176.094 0.339 0.000 1.059 203 V CA 1.824 64.263 62.300 0.232 0.000 1.051 203 V CB -0.469 31.532 31.823 0.297 0.000 0.658 203 V HN 0.330 nan 8.190 nan 0.000 0.455 204 I N -0.189 120.566 120.570 0.310 0.000 2.133 204 I HA -0.219 3.951 4.170 -0.000 0.000 0.238 204 I C 2.572 178.866 176.117 0.295 0.000 1.074 204 I CA 1.681 63.218 61.300 0.394 0.000 1.342 204 I CB -0.611 37.509 38.000 0.200 0.000 1.053 204 I HN 0.319 nan 8.210 nan 0.000 0.404 205 E N 0.697 121.006 120.200 0.181 0.000 2.097 205 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 205 E C 2.098 178.755 176.600 0.094 0.000 1.000 205 E CA 1.767 58.240 56.400 0.123 0.000 0.804 205 E CB -0.360 29.399 29.700 0.100 0.000 0.740 205 E HN 0.461 nan 8.360 nan 0.000 0.454 206 F N 0.679 120.594 119.950 -0.059 0.000 2.095 206 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 206 F C 1.767 177.416 175.800 -0.251 0.000 1.104 206 F CA 1.500 59.389 58.000 -0.184 0.000 1.232 206 F CB -0.559 38.241 39.000 -0.334 0.000 0.987 206 F HN -0.020 nan 8.300 nan 0.000 0.475 207 Y N -0.656 119.272 120.300 -0.620 0.000 2.578 207 Y HA -0.022 4.527 4.550 -0.000 0.000 0.297 207 Y C 2.457 178.041 175.900 -0.527 0.000 1.176 207 Y CA 0.614 58.145 58.100 -0.947 0.000 1.315 207 Y CB -0.212 37.230 38.460 -1.696 0.000 1.031 207 Y HN 0.138 nan 8.280 nan 0.000 0.524 208 S N -0.285 115.326 115.700 -0.148 0.000 2.593 208 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 208 S C 0.407 174.947 174.600 -0.100 0.000 0.966 208 S CA -0.021 58.148 58.200 -0.050 0.000 0.914 208 S CB -0.213 63.002 63.200 0.026 0.000 0.776 208 S HN 0.483 nan 8.310 nan 0.000 0.523 209 R N 0.000 120.376 120.500 -0.207 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 209 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535