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 3pyq_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 0.000 174.903 174.900 0.004 0.000 0.946 2 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 R N -0.232 120.236 120.500 -0.054 0.000 2.698 3 R HA 0.068 4.408 4.340 -0.000 0.000 0.266 3 R C -0.403 175.811 176.300 -0.143 0.000 1.026 3 R CA -0.161 55.829 56.100 -0.184 0.000 1.102 3 R CB -0.793 29.354 30.300 -0.256 0.000 0.978 3 R HN 0.860 nan 8.270 nan 0.000 0.436 4 Y N 2.033 122.346 120.300 0.022 0.000 2.730 4 Y HA 0.144 4.694 4.550 -0.000 0.000 0.354 4 Y C 1.312 177.222 175.900 0.015 0.000 1.139 4 Y CA -0.947 57.163 58.100 0.016 0.000 1.516 4 Y CB -0.225 38.240 38.460 0.009 0.000 1.204 4 Y HN 0.319 nan 8.280 nan 0.000 0.520 5 I N 2.687 123.311 120.570 0.090 0.000 2.530 5 I HA -0.121 4.048 4.170 -0.000 0.000 0.257 5 I C 1.780 177.957 176.117 0.100 0.000 1.179 5 I CA 0.521 61.857 61.300 0.059 0.000 1.440 5 I CB -1.682 36.346 38.000 0.046 0.000 1.087 5 I HN 0.865 nan 8.210 nan 0.000 0.440 6 G N 1.979 110.868 108.800 0.149 0.000 2.771 6 G HA2 0.069 4.029 3.960 -0.000 0.000 0.242 6 G HA3 0.069 4.029 3.960 -0.000 0.000 0.242 6 G C -2.235 172.740 174.900 0.124 0.000 1.233 6 G CA -0.511 44.660 45.100 0.119 0.000 0.858 6 G HN 0.170 nan 8.290 nan 0.000 0.591 7 P HA -0.008 nan 4.420 nan 0.000 0.261 7 P C 0.979 178.328 177.300 0.083 0.000 1.158 7 P CA 0.479 63.615 63.100 0.059 0.000 0.758 7 P CB 0.674 32.391 31.700 0.030 0.000 0.763 8 V N 0.919 120.879 119.914 0.076 0.000 3.013 8 V HA -0.005 4.115 4.120 -0.000 0.000 0.238 8 V C 1.797 177.913 176.094 0.037 0.000 1.161 8 V CA 0.764 63.121 62.300 0.095 0.000 1.170 8 V CB -0.772 31.106 31.823 0.093 0.000 0.917 8 V HN 0.424 nan 8.190 nan 0.000 0.478 9 C N 0.952 120.261 119.300 0.015 0.000 2.443 9 C HA 0.010 4.470 4.460 -0.000 0.000 0.290 9 C C 2.841 177.813 174.990 -0.030 0.000 1.476 9 C CA 1.850 60.859 59.018 -0.015 0.000 1.772 9 C CB -1.736 25.996 27.740 -0.013 0.000 1.714 9 C HN 0.648 nan 8.230 nan 0.000 0.562 10 R N 0.420 120.910 120.500 -0.015 0.000 2.093 10 R HA -0.021 4.318 4.340 -0.000 0.000 0.224 10 R C 1.962 178.236 176.300 -0.042 0.000 1.101 10 R CA 1.215 57.298 56.100 -0.028 0.000 0.979 10 R CB -0.173 30.117 30.300 -0.015 0.000 0.877 10 R HN 0.483 nan 8.270 nan 0.000 0.441 11 L N 0.040 121.241 121.223 -0.035 0.000 2.141 11 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 11 L C 2.627 179.460 176.870 -0.062 0.000 1.094 11 L CA 0.718 55.527 54.840 -0.052 0.000 0.763 11 L CB -0.678 41.364 42.059 -0.029 0.000 0.908 11 L HN 0.288 nan 8.230 nan 0.000 0.437 12 C N 0.457 119.716 119.300 -0.068 0.000 2.396 12 C HA -0.175 4.284 4.460 -0.000 0.000 0.277 12 C C 2.983 177.915 174.990 -0.096 0.000 1.231 12 C CA 0.932 59.891 59.018 -0.098 0.000 1.775 12 C CB -1.106 26.564 27.740 -0.117 0.000 2.036 12 C HN 0.477 nan 8.230 nan 0.000 0.484 13 R N 0.342 120.789 120.500 -0.089 0.000 2.075 13 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 13 R C 2.304 178.570 176.300 -0.056 0.000 1.114 13 R CA 0.989 57.035 56.100 -0.091 0.000 0.972 13 R CB -0.486 29.750 30.300 -0.107 0.000 0.869 13 R HN 0.371 nan 8.270 nan 0.000 0.437 14 R N 1.890 122.359 120.500 -0.052 0.000 2.073 14 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 14 R C 1.789 178.057 176.300 -0.053 0.000 1.134 14 R CA 1.696 57.769 56.100 -0.045 0.000 0.952 14 R CB -0.374 29.891 30.300 -0.059 0.000 0.850 14 R HN 0.056 nan 8.270 nan 0.000 0.433 15 E N -1.035 119.126 120.200 -0.065 0.000 2.204 15 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 15 E C 0.941 177.506 176.600 -0.058 0.000 0.989 15 E CA 1.334 57.693 56.400 -0.068 0.000 0.824 15 E CB -0.121 29.536 29.700 -0.072 0.000 0.756 15 E HN 0.575 nan 8.360 nan 0.000 0.477 16 G N -0.878 107.889 108.800 -0.056 0.000 2.159 16 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 16 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 16 G C 0.049 174.915 174.900 -0.056 0.000 0.977 16 G CA 0.444 45.516 45.100 -0.046 0.000 0.652 16 G HN 0.211 nan 8.290 nan 0.000 0.531 17 V N 0.396 120.265 119.914 -0.075 0.000 2.680 17 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 17 V C 0.679 176.686 176.094 -0.146 0.000 1.052 17 V CA -1.101 61.145 62.300 -0.091 0.000 0.908 17 V CB 1.939 33.716 31.823 -0.076 0.000 1.001 17 V HN 0.352 nan 8.190 nan 0.000 0.431 18 K N 3.908 124.198 120.400 -0.183 0.000 2.447 18 K HA 0.319 4.639 4.320 -0.000 0.000 0.281 18 K C -1.216 175.087 176.600 -0.495 0.000 1.031 18 K CA 0.147 56.248 56.287 -0.309 0.000 1.019 18 K CB 0.139 32.460 32.500 -0.298 0.000 0.918 18 K HN 0.516 nan 8.250 nan 0.000 0.476 19 L N 5.932 126.858 121.223 -0.496 0.000 2.376 19 L HA 0.262 4.601 4.340 -0.000 0.000 0.275 19 L C -0.813 175.784 176.870 -0.456 0.000 0.987 19 L CA -0.830 53.736 54.840 -0.458 0.000 0.828 19 L CB 1.450 43.382 42.059 -0.211 0.000 1.249 19 L HN 0.700 nan 8.230 nan 0.000 0.409 20 Y N 3.705 123.928 120.300 -0.129 0.000 2.960 20 Y HA 0.073 4.623 4.550 -0.000 0.000 0.393 20 Y C 1.259 177.090 175.900 -0.115 0.000 1.118 20 Y CA -0.878 57.123 58.100 -0.166 0.000 1.850 20 Y CB -0.067 38.257 38.460 -0.228 0.000 1.827 20 Y HN 0.567 nan 8.280 nan 0.000 0.463 21 L N -1.548 119.670 121.223 -0.009 0.000 2.093 21 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 21 L C 1.405 178.287 176.870 0.021 0.000 1.085 21 L CA 1.154 55.981 54.840 -0.022 0.000 0.755 21 L CB -0.813 41.237 42.059 -0.015 0.000 0.904 21 L HN 0.032 nan 8.230 nan 0.000 0.435 22 K N 0.559 120.989 120.400 0.049 0.000 2.679 22 K HA 0.404 4.723 4.320 -0.000 0.000 0.280 22 K C 1.069 177.745 176.600 0.128 0.000 1.040 22 K CA 0.561 56.893 56.287 0.075 0.000 1.002 22 K CB -0.296 32.242 32.500 0.063 0.000 1.276 22 K HN 0.158 nan 8.250 nan 0.000 0.492 23 G N -0.391 108.493 108.800 0.139 0.000 2.477 23 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.197 23 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.197 23 G C 1.102 176.148 174.900 0.242 0.000 1.860 23 G CA 0.248 45.468 45.100 0.200 0.000 0.714 23 G HN 0.613 nan 8.290 nan 0.000 0.782 24 E N 0.182 120.486 120.200 0.173 0.000 2.077 24 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 24 E C 2.374 179.069 176.600 0.157 0.000 0.989 24 E CA 1.078 57.575 56.400 0.161 0.000 0.800 24 E CB -0.065 29.684 29.700 0.081 0.000 0.746 24 E HN 0.333 nan 8.360 nan 0.000 0.452 25 R N -0.145 120.421 120.500 0.110 0.000 2.075 25 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 25 R C 2.436 178.789 176.300 0.087 0.000 1.126 25 R CA 1.580 57.730 56.100 0.084 0.000 0.963 25 R CB -0.469 29.866 30.300 0.058 0.000 0.858 25 R HN 0.298 nan 8.270 nan 0.000 0.435 26 C N -0.106 119.244 119.300 0.084 0.000 2.411 26 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 26 C C 2.242 177.274 174.990 0.070 0.000 1.288 26 C CA 0.617 59.685 59.018 0.082 0.000 1.764 26 C CB -0.978 26.845 27.740 0.138 0.000 1.974 26 C HN 0.545 nan 8.230 nan 0.000 0.498 27 Y N 0.317 120.674 120.300 0.095 0.000 2.365 27 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 27 Y C 2.036 177.956 175.900 0.034 0.000 1.119 27 Y CA 0.504 58.612 58.100 0.013 0.000 1.203 27 Y CB -0.288 38.120 38.460 -0.086 0.000 1.026 27 Y HN 0.152 nan 8.280 nan 0.000 0.549 28 S N 1.835 117.639 115.700 0.173 0.000 2.612 28 S HA -0.003 4.467 4.470 -0.000 0.000 0.253 28 S C -2.076 172.575 174.600 0.086 0.000 1.346 28 S CA -0.780 57.483 58.200 0.104 0.000 0.976 28 S CB -0.234 63.011 63.200 0.075 0.000 0.949 28 S HN 0.071 nan 8.310 nan 0.000 0.584 29 P HA 0.134 nan 4.420 nan 0.000 0.231 29 P C -0.808 176.512 177.300 0.032 0.000 1.756 29 P CA 0.171 63.298 63.100 0.045 0.000 0.990 29 P CB -1.142 30.578 31.700 0.034 0.000 1.973 30 K N -1.016 119.404 120.400 0.035 0.000 2.809 30 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 30 K C -0.011 176.597 176.600 0.014 0.000 1.547 30 K CA -0.470 55.826 56.287 0.016 0.000 0.718 30 K CB -1.087 31.423 32.500 0.016 0.000 1.307 30 K HN 0.015 nan 8.250 nan 0.000 0.440 31 C N 1.013 120.316 119.300 0.005 0.000 2.525 31 C HA 0.405 4.865 4.460 -0.000 0.000 0.279 31 C C 1.736 176.699 174.990 -0.045 0.000 1.437 31 C CA 1.121 60.130 59.018 -0.016 0.000 1.704 31 C CB -1.838 25.868 27.740 -0.056 0.000 1.672 31 C HN 0.999 nan 8.230 nan 0.000 0.582 32 A N -0.341 122.454 122.820 -0.042 0.000 2.666 32 A HA -0.373 3.947 4.320 -0.000 0.000 0.229 32 A C 1.539 179.062 177.584 -0.103 0.000 0.648 32 A CA 1.592 53.591 52.037 -0.064 0.000 1.273 32 A CB -2.224 16.738 19.000 -0.063 0.000 1.323 32 A HN 0.563 nan 8.150 nan 0.000 0.692 33 M N -0.904 118.630 119.600 -0.110 0.000 2.229 33 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 33 M C 1.744 177.975 176.300 -0.116 0.000 1.063 33 M CA 2.537 57.755 55.300 -0.138 0.000 1.114 33 M CB -0.076 32.448 32.600 -0.126 0.000 1.387 33 M HN 0.599 nan 8.290 nan 0.000 0.420 34 E N 0.501 120.658 120.200 -0.071 0.000 2.209 34 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 34 E C 1.722 178.297 176.600 -0.043 0.000 0.993 34 E CA 1.539 57.915 56.400 -0.040 0.000 0.819 34 E CB 0.074 29.768 29.700 -0.009 0.000 0.745 34 E HN 0.480 nan 8.360 nan 0.000 0.477 35 R N -0.939 119.523 120.500 -0.064 0.000 2.156 35 R HA 0.243 4.583 4.340 -0.000 0.000 0.207 35 R C 0.490 176.723 176.300 -0.111 0.000 1.040 35 R CA 0.505 56.572 56.100 -0.055 0.000 1.013 35 R CB 0.368 30.644 30.300 -0.040 0.000 0.931 35 R HN -0.137 nan 8.270 nan 0.000 0.465 36 R N 1.136 121.482 120.500 -0.257 0.000 2.585 36 R HA 0.193 4.533 4.340 -0.000 0.000 0.278 36 R C -2.235 173.649 176.300 -0.694 0.000 1.663 36 R CA -1.341 54.354 56.100 -0.675 0.000 1.592 36 R CB 1.494 31.311 30.300 -0.805 0.000 1.200 36 R HN 0.010 nan 8.270 nan 0.000 0.611 37 P HA -0.138 nan 4.420 nan 0.000 0.236 37 P C -0.633 176.609 177.300 -0.096 0.000 1.172 37 P CA 0.859 63.862 63.100 -0.162 0.000 0.759 37 P CB -0.127 31.559 31.700 -0.024 0.000 0.843 38 Y N -2.179 118.115 120.300 -0.010 0.000 2.453 38 Y HA 0.757 5.307 4.550 -0.000 0.000 0.326 38 Y C -2.524 173.369 175.900 -0.011 0.000 1.186 38 Y CA -4.208 53.887 58.100 -0.008 0.000 1.200 38 Y CB -0.790 37.670 38.460 -0.002 0.000 1.247 38 Y HN -0.306 nan 8.280 nan 0.000 0.482 39 P HA 0.109 nan 4.420 nan 0.000 0.271 39 P C -2.308 175.071 177.300 0.132 0.000 1.238 39 P CA -0.632 62.518 63.100 0.084 0.000 0.794 39 P CB 0.115 31.858 31.700 0.070 0.000 0.959 40 P HA 0.140 nan 4.420 nan 0.000 0.321 40 P C 0.033 177.394 177.300 0.101 0.000 1.338 40 P CA 0.517 63.660 63.100 0.072 0.000 0.764 40 P CB -0.337 31.378 31.700 0.025 0.000 1.641 41 G N -1.288 107.556 108.800 0.073 0.000 2.785 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.685 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.685 41 G C 0.673 175.596 174.900 0.038 0.000 1.480 41 G CA 0.180 45.327 45.100 0.078 0.000 0.915 41 G HN 0.575 nan 8.290 nan 0.000 0.576 42 Q N -0.273 119.502 119.800 -0.043 0.000 2.197 42 Q HA -0.181 4.158 4.340 -0.000 0.000 0.207 42 Q C 1.543 177.372 176.000 -0.285 0.000 0.984 42 Q CA 2.090 57.773 55.803 -0.201 0.000 0.869 42 Q CB -0.061 28.477 28.738 -0.334 0.000 0.906 42 Q HN 0.829 nan 8.270 nan 0.000 0.426 43 H N -2.173 116.893 119.070 -0.006 0.000 3.354 43 H HA 0.187 4.743 4.556 -0.000 0.000 0.115 43 H C 1.561 176.879 175.328 -0.016 0.000 1.539 43 H CA 0.532 56.568 56.048 -0.020 0.000 1.601 43 H CB -0.445 29.309 29.762 -0.013 0.000 0.985 43 H HN 0.353 nan 8.280 nan 0.000 0.742 44 G N -0.116 108.785 108.800 0.168 0.000 2.674 44 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.236 44 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.236 44 G C 0.763 175.681 174.900 0.029 0.000 1.178 44 G CA 0.843 46.013 45.100 0.116 0.000 0.721 44 G HN 0.541 nan 8.290 nan 0.000 0.515 45 Q N 1.180 120.910 119.800 -0.116 0.000 2.404 45 Q HA 0.330 4.670 4.340 -0.000 0.000 0.272 45 Q C 0.207 176.139 176.000 -0.113 0.000 0.939 45 Q CA 0.452 56.095 55.803 -0.266 0.000 0.945 45 Q CB 0.015 28.483 28.738 -0.451 0.000 1.195 45 Q HN 0.539 nan 8.270 nan 0.000 0.415 46 K N 0.121 120.501 120.400 -0.033 0.000 2.482 46 K HA 0.375 4.695 4.320 -0.000 0.000 0.257 46 K C -0.773 175.826 176.600 -0.001 0.000 0.969 46 K CA -1.090 55.193 56.287 -0.006 0.000 0.842 46 K CB 2.025 34.546 32.500 0.036 0.000 1.359 46 K HN -0.021 nan 8.250 nan 0.000 0.441 47 R N 1.531 122.029 120.500 -0.003 0.000 2.457 47 R HA 0.125 4.465 4.340 -0.000 0.000 0.335 47 R C -0.228 176.070 176.300 -0.004 0.000 1.003 47 R CA 0.063 56.161 56.100 -0.003 0.000 1.003 47 R CB -0.010 30.288 30.300 -0.004 0.000 0.950 47 R HN 0.712 nan 8.270 nan 0.000 0.428 48 A N 4.286 127.104 122.820 -0.002 0.000 2.310 48 A HA 0.356 4.676 4.320 -0.000 0.000 0.260 48 A C -0.113 177.466 177.584 -0.008 0.000 1.112 48 A CA -0.215 51.818 52.037 -0.007 0.000 0.804 48 A CB 0.505 19.504 19.000 -0.002 0.000 1.081 48 A HN 0.663 nan 8.150 nan 0.000 0.499 49 R N -0.196 120.297 120.500 -0.011 0.000 2.803 49 R HA 0.346 4.686 4.340 -0.000 0.000 0.276 49 R C -0.632 175.664 176.300 -0.005 0.000 0.978 49 R CA -0.960 55.135 56.100 -0.008 0.000 0.939 49 R CB 1.162 31.456 30.300 -0.010 0.000 1.179 49 R HN 0.739 nan 8.270 nan 0.000 0.472 50 R N 2.305 122.804 120.500 -0.002 0.000 2.446 50 R HA 0.128 4.467 4.340 -0.000 0.000 0.314 50 R C -1.874 174.428 176.300 0.003 0.000 1.003 50 R CA -1.261 54.839 56.100 0.000 0.000 1.018 50 R CB -0.483 29.819 30.300 0.003 0.000 0.945 50 R HN 0.336 nan 8.270 nan 0.000 0.419 51 P HA -0.005 nan 4.420 nan 0.000 0.269 51 P C -0.125 177.187 177.300 0.021 0.000 1.209 51 P CA -0.152 62.951 63.100 0.005 0.000 0.776 51 P CB 0.544 32.237 31.700 -0.013 0.000 0.876 52 S N 0.665 116.392 115.700 0.045 0.000 2.580 52 S HA 0.015 4.485 4.470 -0.000 0.000 0.266 52 S C 0.797 175.442 174.600 0.074 0.000 1.354 52 S CA -0.255 57.986 58.200 0.068 0.000 1.008 52 S CB 0.272 63.537 63.200 0.108 0.000 0.898 52 S HN 0.350 nan 8.310 nan 0.000 0.555 53 D N 0.031 120.479 120.400 0.079 0.000 2.190 53 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 53 D C 1.328 177.699 176.300 0.119 0.000 0.992 53 D CA 1.466 55.513 54.000 0.078 0.000 0.854 53 D CB -0.417 40.426 40.800 0.072 0.000 0.936 53 D HN 0.732 nan 8.370 nan 0.000 0.462 54 Y N 1.347 121.664 120.300 0.029 0.000 2.109 54 Y HA -0.112 4.438 4.550 -0.000 0.000 0.285 54 Y C 2.300 178.234 175.900 0.057 0.000 1.131 54 Y CA 1.679 59.814 58.100 0.058 0.000 1.121 54 Y CB -0.729 37.755 38.460 0.040 0.000 0.987 54 Y HN -0.050 nan 8.280 nan 0.000 0.495 55 A N -0.230 122.564 122.820 -0.043 0.000 1.927 55 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 55 A C 2.350 179.821 177.584 -0.189 0.000 1.185 55 A CA 2.629 54.569 52.037 -0.161 0.000 0.639 55 A CB -1.487 17.497 19.000 -0.027 0.000 0.820 55 A HN 0.385 nan 8.150 nan 0.000 0.451 56 V N -0.523 119.330 119.914 -0.101 0.000 2.261 56 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 56 V C 2.616 178.632 176.094 -0.130 0.000 1.047 56 V CA 2.368 64.613 62.300 -0.091 0.000 1.015 56 V CB -0.812 30.989 31.823 -0.036 0.000 0.642 56 V HN 0.484 nan 8.190 nan 0.000 0.446 57 R N -0.247 120.193 120.500 -0.100 0.000 2.159 57 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 57 R C 2.057 178.161 176.300 -0.325 0.000 1.131 57 R CA 0.993 57.040 56.100 -0.088 0.000 0.982 57 R CB -0.645 29.710 30.300 0.092 0.000 0.868 57 R HN 0.384 nan 8.270 nan 0.000 0.453 58 L N 0.396 121.339 121.223 -0.468 0.000 2.034 58 L HA -0.059 4.281 4.340 -0.000 0.000 0.203 58 L C 1.562 178.112 176.870 -0.533 0.000 1.074 58 L CA 1.738 56.129 54.840 -0.748 0.000 0.748 58 L CB -0.421 41.189 42.059 -0.748 0.000 0.905 58 L HN 0.153 nan 8.230 nan 0.000 0.439 59 R N 0.069 120.363 120.500 -0.344 0.000 2.241 59 R HA -0.191 4.149 4.340 -0.000 0.000 0.224 59 R C 1.858 178.035 176.300 -0.204 0.000 1.101 59 R CA 0.906 56.864 56.100 -0.238 0.000 0.995 59 R CB -0.141 30.062 30.300 -0.162 0.000 0.870 59 R HN 0.471 nan 8.270 nan 0.000 0.463 60 E N 1.058 121.126 120.200 -0.219 0.000 2.060 60 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 60 E C 1.913 178.413 176.600 -0.166 0.000 0.974 60 E CA 0.980 57.292 56.400 -0.147 0.000 0.808 60 E CB 0.038 29.677 29.700 -0.101 0.000 0.768 60 E HN 0.095 nan 8.360 nan 0.000 0.453 61 K N 0.116 120.323 120.400 -0.322 0.000 2.002 61 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 61 K C 1.971 178.376 176.600 -0.325 0.000 1.048 61 K CA 1.428 57.493 56.287 -0.370 0.000 0.930 61 K CB -0.099 31.907 32.500 -0.823 0.000 0.714 61 K HN 0.089 nan 8.250 nan 0.000 0.438 62 Q N 1.064 120.640 119.800 -0.374 0.000 2.197 62 Q HA -0.199 4.141 4.340 -0.000 0.000 0.207 62 Q C 2.025 177.944 176.000 -0.134 0.000 0.984 62 Q CA 1.450 57.092 55.803 -0.269 0.000 0.869 62 Q CB -0.209 28.375 28.738 -0.256 0.000 0.906 62 Q HN 0.413 nan 8.270 nan 0.000 0.426 63 K N 0.397 120.736 120.400 -0.102 0.000 1.991 63 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 63 K C 2.120 178.753 176.600 0.055 0.000 1.049 63 K CA 1.163 57.433 56.287 -0.028 0.000 0.932 63 K CB -0.238 32.245 32.500 -0.028 0.000 0.717 63 K HN 0.128 nan 8.250 nan 0.000 0.441 64 L N 1.778 123.061 121.223 0.100 0.000 2.079 64 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 64 L C 2.443 179.524 176.870 0.352 0.000 1.081 64 L CA 1.730 56.721 54.840 0.251 0.000 0.752 64 L CB -0.609 41.640 42.059 0.317 0.000 0.896 64 L HN 0.196 nan 8.230 nan 0.000 0.433 65 R N -0.605 120.012 120.500 0.195 0.000 2.066 65 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 65 R C 2.439 178.870 176.300 0.219 0.000 1.131 65 R CA 1.515 57.716 56.100 0.168 0.000 0.955 65 R CB -0.212 29.875 30.300 -0.356 0.000 0.851 65 R HN 0.335 nan 8.270 nan 0.000 0.432 66 R N 0.277 120.864 120.500 0.145 0.000 2.096 66 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 66 R C 2.370 178.767 176.300 0.162 0.000 1.127 66 R CA 1.609 57.828 56.100 0.200 0.000 0.968 66 R CB -0.391 29.997 30.300 0.147 0.000 0.861 66 R HN 0.323 nan 8.270 nan 0.000 0.440 67 I N -0.228 120.439 120.570 0.161 0.000 2.091 67 I HA -0.324 3.845 4.170 -0.000 0.000 0.239 67 I C 1.532 177.670 176.117 0.035 0.000 1.061 67 I CA 1.591 62.946 61.300 0.092 0.000 1.317 67 I CB -0.253 37.835 38.000 0.147 0.000 1.031 67 I HN 0.162 nan 8.210 nan 0.000 0.401 68 Y N 1.101 121.425 120.300 0.039 0.000 2.578 68 Y HA 0.142 4.692 4.550 -0.000 0.000 0.297 68 Y C 1.684 177.589 175.900 0.008 0.000 1.176 68 Y CA 0.295 58.407 58.100 0.020 0.000 1.315 68 Y CB -0.943 37.550 38.460 0.055 0.000 1.031 68 Y HN 0.290 nan 8.280 nan 0.000 0.524 69 G N 1.893 110.771 108.800 0.130 0.000 2.395 69 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.292 69 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.292 69 G C -0.154 174.757 174.900 0.018 0.000 0.953 69 G CA 0.613 45.708 45.100 -0.009 0.000 1.207 69 G HN 0.462 nan 8.290 nan 0.000 0.503 70 I N -0.418 120.232 120.570 0.132 0.000 2.828 70 I HA 0.497 4.667 4.170 -0.000 0.000 0.302 70 I C 0.577 176.798 176.117 0.173 0.000 1.101 70 I CA -0.991 60.397 61.300 0.145 0.000 1.031 70 I CB 1.816 39.935 38.000 0.198 0.000 1.231 70 I HN 0.143 nan 8.210 nan 0.000 0.427 71 S N 4.694 120.478 115.700 0.139 0.000 2.558 71 S HA -0.032 4.438 4.470 -0.000 0.000 0.293 71 S C 1.100 175.813 174.600 0.188 0.000 1.292 71 S CA -0.137 58.146 58.200 0.139 0.000 1.063 71 S CB 0.841 64.103 63.200 0.104 0.000 0.831 71 S HN 0.657 nan 8.310 nan 0.000 0.499 72 E N 2.498 122.789 120.200 0.152 0.000 2.097 72 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 72 E C 2.157 178.875 176.600 0.197 0.000 1.000 72 E CA 1.166 57.655 56.400 0.148 0.000 0.804 72 E CB -0.042 29.706 29.700 0.081 0.000 0.740 72 E HN 0.580 nan 8.360 nan 0.000 0.454 73 R N 0.962 121.546 120.500 0.140 0.000 2.103 73 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 73 R C 2.383 178.765 176.300 0.136 0.000 1.132 73 R CA 2.398 58.566 56.100 0.112 0.000 0.925 73 R CB -0.643 29.703 30.300 0.078 0.000 0.842 73 R HN 0.189 nan 8.270 nan 0.000 0.430 74 Q N -0.897 118.988 119.800 0.142 0.000 2.112 74 Q HA -0.213 4.126 4.340 -0.000 0.000 0.206 74 Q C 2.079 178.192 176.000 0.189 0.000 0.987 74 Q CA 1.940 57.822 55.803 0.131 0.000 0.858 74 Q CB -0.380 28.425 28.738 0.112 0.000 0.905 74 Q HN 0.394 nan 8.270 nan 0.000 0.420 75 F N 1.440 121.463 119.950 0.121 0.000 2.025 75 F HA -0.316 4.210 4.527 -0.000 0.000 0.297 75 F C 2.582 178.503 175.800 0.203 0.000 1.132 75 F CA 1.879 60.004 58.000 0.208 0.000 1.191 75 F CB -0.048 39.088 39.000 0.227 0.000 0.963 75 F HN -0.095 nan 8.300 nan 0.000 0.481 76 R N 1.286 122.063 120.500 0.463 0.000 2.117 76 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 76 R C 1.946 178.252 176.300 0.009 0.000 1.143 76 R CA 2.088 58.221 56.100 0.056 0.000 0.968 76 R CB -1.075 29.165 30.300 -0.099 0.000 0.863 76 R HN 0.363 nan 8.270 nan 0.000 0.444 77 N N 0.086 118.823 118.700 0.062 0.000 2.166 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 77 N C 1.634 177.171 175.510 0.045 0.000 1.019 77 N CA 1.580 54.653 53.050 0.037 0.000 0.856 77 N CB -0.071 38.440 38.487 0.040 0.000 0.993 77 N HN 0.302 nan 8.380 nan 0.000 0.426 78 L N -0.486 120.787 121.223 0.083 0.000 2.095 78 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 78 L C 2.254 179.205 176.870 0.135 0.000 1.080 78 L CA 0.595 55.502 54.840 0.112 0.000 0.759 78 L CB -0.522 41.607 42.059 0.117 0.000 0.914 78 L HN 0.046 nan 8.230 nan 0.000 0.439 79 F N 1.468 121.313 119.950 -0.175 0.000 2.120 79 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 79 F C 2.597 178.233 175.800 -0.273 0.000 1.095 79 F CA 1.694 59.337 58.000 -0.594 0.000 1.249 79 F CB 0.046 38.611 39.000 -0.724 0.000 0.995 79 F HN 0.059 nan 8.300 nan 0.000 0.480 80 E N 0.273 120.521 120.200 0.080 0.000 2.072 80 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 80 E C 2.036 178.610 176.600 -0.043 0.000 0.985 80 E CA 1.388 57.806 56.400 0.030 0.000 0.801 80 E CB -0.605 29.111 29.700 0.026 0.000 0.750 80 E HN 0.582 nan 8.360 nan 0.000 0.452 81 E N 1.153 121.337 120.200 -0.026 0.000 2.130 81 E HA -0.201 4.148 4.350 -0.000 0.000 0.196 81 E C 1.868 178.436 176.600 -0.054 0.000 0.998 81 E CA 1.570 57.953 56.400 -0.029 0.000 0.806 81 E CB -0.114 29.581 29.700 -0.008 0.000 0.738 81 E HN 0.217 nan 8.360 nan 0.000 0.459 82 A N -0.164 122.602 122.820 -0.090 0.000 1.872 82 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 82 A C 2.398 179.892 177.584 -0.150 0.000 1.187 82 A CA 1.585 53.551 52.037 -0.118 0.000 0.614 82 A CB -0.643 18.265 19.000 -0.153 0.000 0.826 82 A HN 0.290 nan 8.150 nan 0.000 0.442 83 S N 0.122 115.696 115.700 -0.210 0.000 2.419 83 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 83 S C 1.967 176.519 174.600 -0.079 0.000 1.019 83 S CA 1.297 59.406 58.200 -0.152 0.000 0.982 83 S CB -0.178 62.944 63.200 -0.130 0.000 0.789 83 S HN 0.454 nan 8.310 nan 0.000 0.490 84 K N 1.637 121.998 120.400 -0.065 0.000 2.009 84 K HA 0.010 4.330 4.320 -0.000 0.000 0.210 84 K C 0.897 177.473 176.600 -0.039 0.000 1.049 84 K CA 1.169 57.431 56.287 -0.042 0.000 0.929 84 K CB -0.285 32.194 32.500 -0.036 0.000 0.714 84 K HN 0.411 nan 8.250 nan 0.000 0.440 85 K N 1.328 121.701 120.400 -0.044 0.000 2.118 85 K HA 0.105 4.425 4.320 -0.000 0.000 0.240 85 K C 0.940 177.517 176.600 -0.038 0.000 1.035 85 K CA -0.195 56.071 56.287 -0.036 0.000 0.899 85 K CB 0.655 33.134 32.500 -0.034 0.000 1.085 85 K HN -0.038 nan 8.250 nan 0.000 0.498 86 K N 0.061 120.444 120.400 -0.029 0.000 2.948 86 K HA 0.192 4.512 4.320 -0.000 0.000 0.323 86 K C 0.394 176.976 176.600 -0.029 0.000 1.015 86 K CA 0.265 56.536 56.287 -0.026 0.000 1.117 86 K CB -0.224 32.265 32.500 -0.018 0.000 1.264 86 K HN 0.816 nan 8.250 nan 0.000 0.486 87 G N -0.385 108.402 108.800 -0.022 0.000 2.916 87 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.533 87 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.533 87 G C -0.467 174.417 174.900 -0.026 0.000 1.516 87 G CA -0.634 44.453 45.100 -0.021 0.000 0.944 87 G HN 0.316 nan 8.290 nan 0.000 0.555 88 V N 2.104 122.006 119.914 -0.021 0.000 2.420 88 V HA 0.087 4.207 4.120 -0.000 0.000 0.274 88 V C 2.082 178.156 176.094 -0.034 0.000 1.003 88 V CA 1.223 63.510 62.300 -0.021 0.000 1.092 88 V CB 0.012 31.829 31.823 -0.010 0.000 1.002 88 V HN 1.002 nan 8.190 nan 0.000 0.473 89 T N 4.325 118.844 114.554 -0.057 0.000 2.699 89 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 89 T C 2.037 176.685 174.700 -0.086 0.000 1.036 89 T CA 1.706 63.740 62.100 -0.110 0.000 1.147 89 T CB -0.310 68.450 68.868 -0.180 0.000 0.862 89 T HN 0.838 nan 8.240 nan 0.000 0.446 90 G N 1.261 110.039 108.800 -0.037 0.000 2.480 90 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 90 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 90 G C 1.908 176.850 174.900 0.071 0.000 1.200 90 G CA 1.162 46.281 45.100 0.033 0.000 0.782 90 G HN 0.529 nan 8.290 nan 0.000 0.554 91 S N 0.053 115.770 115.700 0.027 0.000 2.368 91 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 91 S C 2.508 177.098 174.600 -0.016 0.000 1.029 91 S CA 1.143 59.346 58.200 0.005 0.000 0.988 91 S CB -0.308 62.885 63.200 -0.013 0.000 0.838 91 S HN 0.175 nan 8.310 nan 0.000 0.462 92 V N 1.771 121.677 119.914 -0.014 0.000 2.392 92 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 92 V C 1.803 177.889 176.094 -0.013 0.000 1.059 92 V CA 1.865 64.149 62.300 -0.026 0.000 1.051 92 V CB -0.868 30.938 31.823 -0.030 0.000 0.658 92 V HN 0.535 nan 8.190 nan 0.000 0.455 93 F N 0.592 120.446 119.950 -0.160 0.000 2.069 93 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 93 F C 2.120 177.811 175.800 -0.182 0.000 1.113 93 F CA 1.852 59.733 58.000 -0.197 0.000 1.214 93 F CB -0.093 38.775 39.000 -0.219 0.000 0.978 93 F HN 0.062 nan 8.300 nan 0.000 0.474 94 L N 0.323 121.364 121.223 -0.304 0.000 2.083 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 94 L C 2.852 179.561 176.870 -0.269 0.000 1.083 94 L CA 1.274 55.889 54.840 -0.375 0.000 0.752 94 L CB -1.564 40.407 42.059 -0.146 0.000 0.899 94 L HN 0.347 nan 8.230 nan 0.000 0.433 95 G N 0.049 108.742 108.800 -0.178 0.000 2.422 95 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 95 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 95 G C 1.526 176.369 174.900 -0.095 0.000 1.146 95 G CA 0.383 45.405 45.100 -0.131 0.000 0.769 95 G HN 0.130 nan 8.290 nan 0.000 0.547 96 L N 0.279 121.419 121.223 -0.139 0.000 2.240 96 L HA 0.176 4.516 4.340 -0.000 0.000 0.211 96 L C 2.884 179.658 176.870 -0.160 0.000 1.106 96 L CA 0.769 55.536 54.840 -0.120 0.000 0.793 96 L CB -0.962 41.033 42.059 -0.107 0.000 0.927 96 L HN 0.263 nan 8.230 nan 0.000 0.446 97 L N -0.666 120.363 121.223 -0.324 0.000 2.093 97 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 97 L C 2.371 179.279 176.870 0.063 0.000 1.085 97 L CA 0.953 55.579 54.840 -0.355 0.000 0.755 97 L CB -0.363 41.125 42.059 -0.951 0.000 0.904 97 L HN 0.172 nan 8.230 nan 0.000 0.435 98 E N -0.475 119.782 120.200 0.095 0.000 2.216 98 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 98 E C 2.300 179.081 176.600 0.301 0.000 0.988 98 E CA 0.633 57.176 56.400 0.238 0.000 0.834 98 E CB 0.084 29.840 29.700 0.094 0.000 0.772 98 E HN 0.137 nan 8.360 nan 0.000 0.479 99 S N -0.350 115.466 115.700 0.194 0.000 2.481 99 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 99 S C 0.948 175.587 174.600 0.065 0.000 0.996 99 S CA -0.118 58.155 58.200 0.122 0.000 0.942 99 S CB -0.127 63.054 63.200 -0.033 0.000 0.768 99 S HN 0.108 nan 8.310 nan 0.000 0.520 100 R N 0.841 121.404 120.500 0.104 0.000 2.640 100 R HA 0.037 4.377 4.340 -0.000 0.000 0.270 100 R C 1.401 177.785 176.300 0.140 0.000 1.024 100 R CA -0.085 56.080 56.100 0.109 0.000 1.085 100 R CB 0.273 30.644 30.300 0.119 0.000 0.963 100 R HN 0.290 nan 8.270 nan 0.000 0.426 101 L N 3.868 125.166 121.223 0.125 0.000 1.961 101 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 101 L C 1.707 178.628 176.870 0.083 0.000 1.072 101 L CA 2.339 57.230 54.840 0.085 0.000 0.749 101 L CB -0.731 41.350 42.059 0.038 0.000 0.889 101 L HN 0.937 nan 8.230 nan 0.000 0.432 102 D N -1.246 119.203 120.400 0.082 0.000 2.311 102 D HA -0.258 4.382 4.640 -0.000 0.000 0.212 102 D C 1.739 178.113 176.300 0.124 0.000 0.972 102 D CA 1.537 55.587 54.000 0.084 0.000 0.887 102 D CB -0.854 39.988 40.800 0.069 0.000 0.915 102 D HN 0.628 nan 8.370 nan 0.000 0.497 103 N N 0.093 118.883 118.700 0.151 0.000 2.173 103 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 103 N C 1.694 177.354 175.510 0.250 0.000 1.025 103 N CA 1.489 54.648 53.050 0.182 0.000 0.852 103 N CB 0.004 38.622 38.487 0.219 0.000 0.998 103 N HN 0.014 nan 8.380 nan 0.000 0.427 104 V N 0.184 120.249 119.914 0.252 0.000 2.392 104 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 104 V C 2.274 178.508 176.094 0.233 0.000 1.059 104 V CA 1.274 63.742 62.300 0.280 0.000 1.051 104 V CB -0.571 31.427 31.823 0.293 0.000 0.658 104 V HN 0.222 nan 8.190 nan 0.000 0.455 105 V N -0.921 119.100 119.914 0.177 0.000 2.469 105 V HA -0.317 3.802 4.120 -0.000 0.000 0.251 105 V C 2.144 178.404 176.094 0.278 0.000 1.064 105 V CA 2.543 64.953 62.300 0.183 0.000 1.066 105 V CB -0.716 31.157 31.823 0.083 0.000 0.667 105 V HN 0.702 nan 8.190 nan 0.000 0.461 106 Y N 1.041 121.422 120.300 0.135 0.000 2.184 106 Y HA -0.089 4.460 4.550 -0.000 0.000 0.290 106 Y C 2.549 178.508 175.900 0.099 0.000 1.129 106 Y CA 1.496 59.660 58.100 0.107 0.000 1.144 106 Y CB -0.063 38.438 38.460 0.067 0.000 0.995 106 Y HN 0.053 nan 8.280 nan 0.000 0.513 107 R N -0.346 120.291 120.500 0.230 0.000 2.323 107 R HA -0.001 4.339 4.340 -0.000 0.000 0.198 107 R C 0.686 176.981 176.300 -0.008 0.000 0.988 107 R CA 0.367 56.534 56.100 0.112 0.000 1.041 107 R CB -0.039 30.411 30.300 0.250 0.000 0.926 107 R HN 0.286 nan 8.270 nan 0.000 0.476 108 L N -1.018 120.246 121.223 0.068 0.000 2.808 108 L HA 0.302 4.642 4.340 -0.000 0.000 0.246 108 L C 1.149 177.966 176.870 -0.089 0.000 1.153 108 L CA 0.654 55.539 54.840 0.075 0.000 0.956 108 L CB 0.764 43.058 42.059 0.390 0.000 1.270 108 L HN 0.324 nan 8.230 nan 0.000 0.528 109 G N -0.696 108.026 108.800 -0.131 0.000 2.245 109 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.264 109 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.264 109 G C 1.082 175.872 174.900 -0.183 0.000 0.985 109 G CA 0.668 45.621 45.100 -0.244 0.000 0.625 109 G HN 0.318 nan 8.290 nan 0.000 0.536 110 F N 1.626 121.528 119.950 -0.079 0.000 2.346 110 F HA 0.288 4.815 4.527 -0.000 0.000 0.301 110 F C 1.820 177.602 175.800 -0.030 0.000 1.070 110 F CA 1.531 59.505 58.000 -0.043 0.000 1.407 110 F CB -0.029 38.965 39.000 -0.011 0.000 1.072 110 F HN 0.608 nan 8.300 nan 0.000 0.543 111 A N -0.962 121.931 122.820 0.123 0.000 2.515 111 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 111 A C 0.359 177.967 177.584 0.041 0.000 1.059 111 A CA -0.401 51.698 52.037 0.104 0.000 0.698 111 A CB 1.131 20.238 19.000 0.179 0.000 1.289 111 A HN -0.105 nan 8.150 nan 0.000 0.404 112 V N 1.093 121.048 119.914 0.069 0.000 2.667 112 V HA 0.089 4.209 4.120 -0.000 0.000 0.252 112 V C 0.931 177.195 176.094 0.283 0.000 1.065 112 V CA 2.620 64.969 62.300 0.082 0.000 1.083 112 V CB 0.124 31.995 31.823 0.079 0.000 0.692 112 V HN 1.047 nan 8.190 nan 0.000 0.468 113 S N -1.739 114.167 115.700 0.345 0.000 2.634 113 S HA 0.468 4.938 4.470 -0.000 0.000 0.296 113 S C 0.881 175.683 174.600 0.336 0.000 1.104 113 S CA -0.772 57.656 58.200 0.381 0.000 0.920 113 S CB 1.755 65.058 63.200 0.172 0.000 1.111 113 S HN 0.405 nan 8.310 nan 0.000 0.493 114 R N 1.396 121.861 120.500 -0.059 0.000 2.073 114 R HA 0.097 4.437 4.340 -0.000 0.000 0.229 114 R C 2.087 178.379 176.300 -0.013 0.000 1.120 114 R CA 0.734 56.742 56.100 -0.153 0.000 0.967 114 R CB -0.289 29.767 30.300 -0.405 0.000 0.862 114 R HN 0.563 nan 8.270 nan 0.000 0.436 115 R N 1.179 121.666 120.500 -0.021 0.000 2.115 115 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 115 R C 2.388 178.718 176.300 0.051 0.000 1.111 115 R CA 1.383 57.483 56.100 -0.001 0.000 0.976 115 R CB -0.251 30.036 30.300 -0.022 0.000 0.870 115 R HN 0.383 nan 8.270 nan 0.000 0.445 116 Q N 0.730 120.580 119.800 0.084 0.000 2.119 116 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 116 Q C 1.982 178.061 176.000 0.132 0.000 0.972 116 Q CA 1.440 57.310 55.803 0.111 0.000 0.847 116 Q CB -0.030 28.779 28.738 0.119 0.000 0.903 116 Q HN 0.337 nan 8.270 nan 0.000 0.433 117 A N 1.046 123.954 122.820 0.147 0.000 1.933 117 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 117 A C 2.107 179.756 177.584 0.108 0.000 1.175 117 A CA 1.438 53.566 52.037 0.152 0.000 0.628 117 A CB -0.563 18.553 19.000 0.193 0.000 0.814 117 A HN 0.395 nan 8.150 nan 0.000 0.444 118 R N -0.886 119.663 120.500 0.081 0.000 2.092 118 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 118 R C 2.416 178.752 176.300 0.061 0.000 1.119 118 R CA 1.732 57.863 56.100 0.052 0.000 0.970 118 R CB -0.215 30.101 30.300 0.026 0.000 0.864 118 R HN 0.662 nan 8.270 nan 0.000 0.440 119 Q N 0.727 120.595 119.800 0.113 0.000 1.975 119 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 119 Q C 2.028 178.225 176.000 0.329 0.000 0.990 119 Q CA 2.126 58.059 55.803 0.217 0.000 0.845 119 Q CB -0.373 28.507 28.738 0.236 0.000 0.913 119 Q HN 0.361 nan 8.270 nan 0.000 0.420 120 L N -0.509 120.890 121.223 0.294 0.000 1.971 120 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 120 L C 2.416 179.407 176.870 0.202 0.000 1.072 120 L CA 1.536 56.593 54.840 0.362 0.000 0.758 120 L CB -1.152 41.050 42.059 0.238 0.000 0.889 120 L HN 0.174 nan 8.230 nan 0.000 0.433 121 V N -0.251 119.721 119.914 0.097 0.000 2.278 121 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 121 V C 2.814 178.890 176.094 -0.030 0.000 1.062 121 V CA 1.894 64.203 62.300 0.014 0.000 1.038 121 V CB -0.781 31.043 31.823 0.002 0.000 0.646 121 V HN 0.458 nan 8.190 nan 0.000 0.447 122 R N -0.293 120.173 120.500 -0.056 0.000 2.083 122 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 122 R C 2.107 178.261 176.300 -0.243 0.000 1.137 122 R CA 1.741 57.739 56.100 -0.170 0.000 0.951 122 R CB -0.774 29.370 30.300 -0.261 0.000 0.851 122 R HN 0.638 nan 8.270 nan 0.000 0.434 123 H N -0.874 118.131 119.070 -0.108 0.000 2.556 123 H HA 0.068 4.624 4.556 -0.000 0.000 0.268 123 H C 0.975 176.078 175.328 -0.374 0.000 0.996 123 H CA 0.909 56.806 56.048 -0.253 0.000 1.157 123 H CB 0.082 29.642 29.762 -0.337 0.000 1.355 123 H HN 0.526 nan 8.280 nan 0.000 0.597 124 G N 1.059 109.769 108.800 -0.149 0.000 2.155 124 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 124 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 124 G C 0.876 175.719 174.900 -0.094 0.000 0.983 124 G CA 0.552 45.581 45.100 -0.118 0.000 0.676 124 G HN 0.490 nan 8.290 nan 0.000 0.528 125 H N -0.201 118.891 119.070 0.036 0.000 2.457 125 H HA 0.004 4.560 4.556 -0.000 0.000 0.297 125 H C 1.936 177.249 175.328 -0.025 0.000 1.092 125 H CA 1.477 57.536 56.048 0.018 0.000 1.309 125 H CB 0.069 29.853 29.762 0.038 0.000 1.382 125 H HN 0.479 nan 8.280 nan 0.000 0.535 126 I N -0.253 120.341 120.570 0.042 0.000 3.210 126 I HA 0.325 4.495 4.170 -0.000 0.000 0.316 126 I C 1.007 177.067 176.117 -0.095 0.000 1.067 126 I CA -0.320 60.934 61.300 -0.077 0.000 1.047 126 I CB 1.330 39.242 38.000 -0.148 0.000 1.352 126 I HN -0.057 nan 8.210 nan 0.000 0.565 127 T N 0.939 115.407 114.554 -0.144 0.000 2.786 127 T HA 0.598 4.948 4.350 -0.000 0.000 0.316 127 T C -1.919 172.686 174.700 -0.158 0.000 1.503 127 T CA -0.364 61.661 62.100 -0.126 0.000 1.019 127 T CB 1.423 70.246 68.868 -0.075 0.000 1.415 127 T HN 0.316 nan 8.240 nan 0.000 0.496 128 V N 4.379 124.203 119.914 -0.149 0.000 2.524 128 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 128 V C 0.144 176.191 176.094 -0.079 0.000 1.035 128 V CA -0.697 61.514 62.300 -0.148 0.000 0.867 128 V CB 1.246 32.908 31.823 -0.269 0.000 1.004 128 V HN 1.091 nan 8.190 nan 0.000 0.426 129 N N 3.666 122.340 118.700 -0.043 0.000 2.857 129 N HA -0.238 4.502 4.740 -0.000 0.000 0.242 129 N C 1.083 176.585 175.510 -0.013 0.000 0.983 129 N CA 2.640 55.681 53.050 -0.015 0.000 0.934 129 N CB -1.107 37.381 38.487 0.001 0.000 1.115 129 N HN 1.368 nan 8.380 nan 0.000 0.593 130 G N -2.159 106.626 108.800 -0.026 0.000 3.134 130 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.195 130 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.195 130 G C -0.170 174.715 174.900 -0.024 0.000 1.054 130 G CA -0.193 44.896 45.100 -0.018 0.000 0.828 130 G HN 0.285 nan 8.290 nan 0.000 0.462 131 R N 1.554 122.037 120.500 -0.029 0.000 2.438 131 R HA 0.510 4.850 4.340 -0.000 0.000 0.287 131 R C 1.076 177.345 176.300 -0.052 0.000 1.077 131 R CA -0.220 55.862 56.100 -0.029 0.000 1.034 131 R CB 0.289 30.582 30.300 -0.013 0.000 0.993 131 R HN 0.575 nan 8.270 nan 0.000 0.459 132 R N 1.766 122.241 120.500 -0.041 0.000 4.164 132 R HA 0.139 4.479 4.340 -0.000 0.000 0.195 132 R C -0.669 175.594 176.300 -0.060 0.000 1.712 132 R CA -0.384 55.685 56.100 -0.052 0.000 1.457 132 R CB -0.345 29.932 30.300 -0.038 0.000 1.387 132 R HN 0.160 nan 8.270 nan 0.000 0.785 133 V N 3.655 123.515 119.914 -0.090 0.000 2.475 133 V HA -0.089 4.031 4.120 -0.000 0.000 0.292 133 V C 0.847 176.893 176.094 -0.079 0.000 1.003 133 V CA 0.602 62.847 62.300 -0.091 0.000 1.120 133 V CB 0.405 32.099 31.823 -0.215 0.000 0.937 133 V HN 0.738 nan 8.190 nan 0.000 0.476 134 D N 3.746 124.119 120.400 -0.045 0.000 2.431 134 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 134 D C 0.099 176.381 176.300 -0.030 0.000 1.130 134 D CA -0.341 53.628 54.000 -0.051 0.000 0.834 134 D CB 0.248 41.009 40.800 -0.066 0.000 0.985 134 D HN 0.280 nan 8.370 nan 0.000 0.504 135 L N 1.876 123.104 121.223 0.007 0.000 2.342 135 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 135 L C -1.513 175.387 176.870 0.049 0.000 1.095 135 L CA -1.828 53.036 54.840 0.039 0.000 0.843 135 L CB 0.604 42.718 42.059 0.092 0.000 1.201 135 L HN -0.222 nan 8.230 nan 0.000 0.445 136 P HA -0.115 nan 4.420 nan 0.000 0.218 136 P C 1.300 178.643 177.300 0.071 0.000 1.146 136 P CA 1.004 64.128 63.100 0.040 0.000 0.813 136 P CB 0.512 32.229 31.700 0.029 0.000 0.778 137 S N -1.588 114.157 115.700 0.076 0.000 2.404 137 S HA -0.116 4.354 4.470 -0.000 0.000 0.191 137 S C 0.183 174.871 174.600 0.146 0.000 1.254 137 S CA 0.131 58.381 58.200 0.083 0.000 1.821 137 S CB -1.210 62.022 63.200 0.053 0.000 0.822 137 S HN 0.143 nan 8.310 nan 0.000 0.370 138 Y N 2.737 123.024 120.300 -0.021 0.000 2.664 138 Y HA -0.236 4.314 4.550 -0.000 0.000 0.111 138 Y C -0.057 175.812 175.900 -0.052 0.000 1.763 138 Y CA -0.111 57.968 58.100 -0.036 0.000 1.283 138 Y CB -0.593 37.845 38.460 -0.036 0.000 1.919 138 Y HN 0.246 nan 8.280 nan 0.000 0.282 139 R N 5.569 126.008 120.500 -0.101 0.000 2.288 139 R HA 0.267 4.606 4.340 -0.000 0.000 0.330 139 R C -0.452 175.844 176.300 -0.007 0.000 1.069 139 R CA -0.230 55.832 56.100 -0.063 0.000 0.941 139 R CB 0.439 30.655 30.300 -0.140 0.000 0.998 139 R HN 0.357 nan 8.270 nan 0.000 0.452 140 V N 6.217 126.158 119.914 0.044 0.000 2.421 140 V HA 0.012 4.132 4.120 -0.000 0.000 0.271 140 V C 1.141 176.988 176.094 -0.413 0.000 1.031 140 V CA 0.156 62.423 62.300 -0.054 0.000 1.032 140 V CB -0.181 31.525 31.823 -0.195 0.000 1.009 140 V HN 0.615 nan 8.190 nan 0.000 0.477 141 R N 5.336 125.735 120.500 -0.167 0.000 2.774 141 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 141 R C -2.448 173.757 176.300 -0.158 0.000 1.068 141 R CA -1.497 54.500 56.100 -0.171 0.000 1.180 141 R CB -0.190 30.088 30.300 -0.036 0.000 1.077 141 R HN 0.394 nan 8.270 nan 0.000 0.513 142 P HA 0.045 nan 4.420 nan 0.000 0.271 142 P C -0.248 177.190 177.300 0.231 0.000 1.216 142 P CA 0.484 63.802 63.100 0.364 0.000 0.771 142 P CB 0.728 32.613 31.700 0.308 0.000 0.864 143 G N 1.657 110.619 108.800 0.269 0.000 2.546 143 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.285 143 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.285 143 G C -0.995 173.982 174.900 0.127 0.000 1.105 143 G CA -0.555 44.643 45.100 0.163 0.000 1.189 143 G HN 0.479 nan 8.290 nan 0.000 0.534 144 D N 0.195 120.681 120.400 0.143 0.000 2.879 144 D HA 0.325 4.965 4.640 -0.000 0.000 0.236 144 D C 0.025 176.368 176.300 0.073 0.000 1.171 144 D CA -0.537 53.517 54.000 0.090 0.000 0.868 144 D CB 1.257 42.100 40.800 0.072 0.000 1.598 144 D HN 0.376 nan 8.370 nan 0.000 0.497 145 E N 1.557 121.779 120.200 0.036 0.000 2.003 145 E HA 0.186 4.536 4.350 -0.000 0.000 0.279 145 E C 0.390 176.979 176.600 -0.018 0.000 1.132 145 E CA -0.009 56.404 56.400 0.022 0.000 0.888 145 E CB 0.691 30.400 29.700 0.015 0.000 1.056 145 E HN 0.339 nan 8.360 nan 0.000 0.399 146 I N 3.299 123.860 120.570 -0.016 0.000 3.078 146 I HA 0.084 4.254 4.170 -0.000 0.000 0.296 146 I C 0.950 176.958 176.117 -0.182 0.000 1.195 146 I CA -0.355 60.877 61.300 -0.113 0.000 1.542 146 I CB -0.618 37.325 38.000 -0.096 0.000 1.414 146 I HN 0.403 nan 8.210 nan 0.000 0.598 147 A N 2.063 124.826 122.820 -0.095 0.000 2.261 147 A HA 0.477 4.797 4.320 -0.000 0.000 0.275 147 A C 0.224 177.735 177.584 -0.123 0.000 1.246 147 A CA -0.052 51.958 52.037 -0.045 0.000 0.810 147 A CB 0.416 19.416 19.000 -0.001 0.000 1.168 147 A HN 0.203 nan 8.150 nan 0.000 0.506 148 V N -0.375 119.531 119.914 -0.012 0.000 2.628 148 V HA 0.568 4.687 4.120 -0.000 0.000 0.306 148 V C 0.762 176.865 176.094 0.015 0.000 1.045 148 V CA -0.322 61.975 62.300 -0.004 0.000 0.905 148 V CB 1.220 33.102 31.823 0.098 0.000 0.997 148 V HN 1.216 nan 8.190 nan 0.000 0.436 149 A N 2.797 125.627 122.820 0.017 0.000 2.483 149 A HA 0.239 4.559 4.320 -0.000 0.000 0.238 149 A C 1.164 178.770 177.584 0.037 0.000 1.070 149 A CA 0.045 52.097 52.037 0.024 0.000 0.770 149 A CB 0.022 19.041 19.000 0.032 0.000 1.008 149 A HN 0.974 nan 8.150 nan 0.000 0.497 150 E N 0.840 121.056 120.200 0.027 0.000 2.023 150 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 150 E C 1.914 178.533 176.600 0.033 0.000 1.003 150 E CA 2.028 58.444 56.400 0.026 0.000 0.809 150 E CB -0.129 29.582 29.700 0.018 0.000 0.755 150 E HN 0.736 nan 8.360 nan 0.000 0.449 151 K N -0.018 120.405 120.400 0.039 0.000 2.152 151 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 151 K C 1.548 178.184 176.600 0.060 0.000 1.048 151 K CA 1.511 57.825 56.287 0.045 0.000 0.933 151 K CB -0.048 32.481 32.500 0.049 0.000 0.721 151 K HN 0.018 nan 8.250 nan 0.000 0.447 152 S N 0.374 116.124 115.700 0.084 0.000 2.593 152 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 152 S C 1.364 175.984 174.600 0.032 0.000 0.966 152 S CA -0.058 58.195 58.200 0.089 0.000 0.914 152 S CB 0.083 63.396 63.200 0.189 0.000 0.776 152 S HN 0.325 nan 8.310 nan 0.000 0.523 153 R N 2.684 123.205 120.500 0.035 0.000 2.073 153 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 153 R C 0.564 176.869 176.300 0.008 0.000 1.134 153 R CA 1.391 57.508 56.100 0.028 0.000 0.952 153 R CB -0.360 29.956 30.300 0.027 0.000 0.850 153 R HN 0.436 nan 8.270 nan 0.000 0.433 154 N N 1.170 119.871 118.700 0.002 0.000 3.209 154 N HA 0.071 4.811 4.740 -0.000 0.000 0.309 154 N C -0.621 174.876 175.510 -0.021 0.000 1.384 154 N CA 0.134 53.179 53.050 -0.009 0.000 1.173 154 N CB 0.069 38.553 38.487 -0.005 0.000 1.460 154 N HN 0.105 nan 8.380 nan 0.000 0.534 155 L N 0.468 121.669 121.223 -0.038 0.000 2.325 155 L HA 0.235 4.574 4.340 -0.000 0.000 0.279 155 L C 1.132 177.967 176.870 -0.059 0.000 1.054 155 L CA -0.645 54.156 54.840 -0.065 0.000 0.804 155 L CB 1.549 43.529 42.059 -0.132 0.000 1.200 155 L HN 0.060 nan 8.230 nan 0.000 0.436 156 E N 1.758 121.925 120.200 -0.055 0.000 2.038 156 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 156 E C 1.486 178.058 176.600 -0.047 0.000 1.000 156 E CA 1.258 57.631 56.400 -0.044 0.000 0.803 156 E CB -0.092 29.586 29.700 -0.037 0.000 0.750 156 E HN 0.437 nan 8.360 nan 0.000 0.448 157 L N 0.163 121.350 121.223 -0.059 0.000 2.395 157 L HA -0.001 4.339 4.340 -0.000 0.000 0.218 157 L C 1.645 178.485 176.870 -0.050 0.000 1.130 157 L CA 0.970 55.780 54.840 -0.051 0.000 0.826 157 L CB -0.054 41.974 42.059 -0.053 0.000 0.941 157 L HN 0.166 nan 8.230 nan 0.000 0.451 158 I N -0.851 119.681 120.570 -0.063 0.000 2.353 158 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 158 I C 2.388 178.484 176.117 -0.036 0.000 1.119 158 I CA 0.839 62.116 61.300 -0.039 0.000 1.417 158 I CB -0.682 37.293 38.000 -0.041 0.000 1.078 158 I HN 0.306 nan 8.210 nan 0.000 0.421 159 R N 0.694 121.168 120.500 -0.042 0.000 2.062 159 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 159 R C 2.034 178.302 176.300 -0.053 0.000 1.136 159 R CA 1.117 57.189 56.100 -0.045 0.000 0.948 159 R CB -0.979 29.297 30.300 -0.039 0.000 0.845 159 R HN 0.511 nan 8.270 nan 0.000 0.430 160 Q N 0.701 120.473 119.800 -0.047 0.000 2.173 160 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 160 Q C 1.709 177.672 176.000 -0.061 0.000 0.989 160 Q CA 1.569 57.343 55.803 -0.048 0.000 0.872 160 Q CB -0.233 28.483 28.738 -0.037 0.000 0.909 160 Q HN 0.344 nan 8.270 nan 0.000 0.420 161 N N 0.553 119.216 118.700 -0.062 0.000 2.109 161 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 161 N C 1.856 177.293 175.510 -0.122 0.000 1.034 161 N CA 1.004 54.005 53.050 -0.081 0.000 0.846 161 N CB -0.316 38.137 38.487 -0.057 0.000 1.010 161 N HN 0.201 nan 8.380 nan 0.000 0.425 162 L N 0.776 121.924 121.223 -0.125 0.000 2.093 162 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 162 L C 2.370 179.158 176.870 -0.136 0.000 1.085 162 L CA 1.055 55.797 54.840 -0.163 0.000 0.755 162 L CB -0.363 41.611 42.059 -0.142 0.000 0.904 162 L HN 0.122 nan 8.230 nan 0.000 0.435 163 E N 0.753 120.892 120.200 -0.103 0.000 2.077 163 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 163 E C 2.112 178.653 176.600 -0.098 0.000 0.989 163 E CA 1.505 57.852 56.400 -0.089 0.000 0.800 163 E CB -0.083 29.575 29.700 -0.070 0.000 0.746 163 E HN 0.369 nan 8.360 nan 0.000 0.452 164 A N -0.281 122.476 122.820 -0.105 0.000 2.119 164 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 164 A C 1.889 179.389 177.584 -0.140 0.000 1.153 164 A CA 1.092 53.060 52.037 -0.115 0.000 0.692 164 A CB -0.321 18.612 19.000 -0.113 0.000 0.799 164 A HN 0.341 nan 8.150 nan 0.000 0.458 165 M N 0.581 120.087 119.600 -0.157 0.000 2.568 165 M HA 0.151 4.631 4.480 -0.000 0.000 0.226 165 M C 0.361 176.560 176.300 -0.168 0.000 1.148 165 M CA -0.159 55.031 55.300 -0.185 0.000 1.007 165 M CB -0.696 31.763 32.600 -0.235 0.000 1.651 165 M HN 0.289 nan 8.290 nan 0.000 0.488 166 K N -0.620 119.697 120.400 -0.138 0.000 2.336 166 K HA 0.570 4.890 4.320 -0.000 0.000 0.262 166 K C 1.114 177.646 176.600 -0.114 0.000 0.992 166 K CA 0.392 56.608 56.287 -0.118 0.000 0.927 166 K CB -0.930 31.512 32.500 -0.096 0.000 0.956 166 K HN 0.225 nan 8.250 nan 0.000 0.495 167 G N 0.470 109.209 108.800 -0.101 0.000 2.665 167 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.326 167 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.326 167 G C -0.902 173.934 174.900 -0.107 0.000 1.231 167 G CA 0.555 45.599 45.100 -0.093 0.000 0.992 167 G HN 0.854 nan 8.290 nan 0.000 0.549 168 R N 0.080 120.518 120.500 -0.104 0.000 2.022 168 R HA -0.117 4.223 4.340 -0.000 0.000 0.334 168 R C 0.367 176.596 176.300 -0.118 0.000 1.184 168 R CA 1.431 57.463 56.100 -0.114 0.000 1.126 168 R CB -1.098 29.119 30.300 -0.138 0.000 3.163 168 R HN 0.847 nan 8.270 nan 0.000 0.498 169 K N 0.997 121.336 120.400 -0.102 0.000 2.382 169 K HA 0.391 4.710 4.320 -0.000 0.000 0.275 169 K C 0.338 176.864 176.600 -0.124 0.000 1.009 169 K CA -0.080 56.143 56.287 -0.106 0.000 0.970 169 K CB 1.120 33.572 32.500 -0.081 0.000 0.934 169 K HN 0.337 nan 8.250 nan 0.000 0.479 170 V N 1.021 120.839 119.914 -0.161 0.000 2.924 170 V HA 0.504 4.624 4.120 -0.000 0.000 0.300 170 V C -0.993 174.906 176.094 -0.325 0.000 1.227 170 V CA 0.177 62.356 62.300 -0.202 0.000 0.954 170 V CB 1.721 33.423 31.823 -0.201 0.000 1.055 170 V HN 0.984 nan 8.190 nan 0.000 0.429 171 G N 7.400 115.928 108.800 -0.454 0.000 2.434 171 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.224 171 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.224 171 G C -1.939 172.561 174.900 -0.667 0.000 0.807 171 G CA 0.044 44.540 45.100 -1.007 0.000 1.113 171 G HN 0.752 nan 8.290 nan 0.000 0.327 172 P HA -0.065 nan 4.420 nan 0.000 0.218 172 P C 1.547 178.836 177.300 -0.019 0.000 1.149 172 P CA 1.777 64.843 63.100 -0.056 0.000 0.817 172 P CB -0.033 31.742 31.700 0.125 0.000 0.785 173 W N -1.115 120.122 121.300 -0.106 0.000 3.405 173 W HA 0.438 5.098 4.660 -0.000 0.000 0.300 173 W C -0.402 175.980 176.519 -0.230 0.000 1.286 173 W CA -0.285 56.955 57.345 -0.175 0.000 1.762 173 W CB -0.742 28.578 29.460 -0.234 0.000 1.087 173 W HN -0.235 nan 8.180 nan 0.000 0.703 174 L N 1.837 122.701 121.223 -0.598 0.000 2.350 174 L HA 0.629 4.969 4.340 -0.000 0.000 0.260 174 L C 0.234 176.936 176.870 -0.278 0.000 1.015 174 L CA -1.156 53.380 54.840 -0.507 0.000 0.821 174 L CB 2.278 43.903 42.059 -0.725 0.000 1.370 174 L HN -0.016 nan 8.230 nan 0.000 0.416 175 S N 1.011 116.611 115.700 -0.167 0.000 2.671 175 S HA 0.885 5.355 4.470 -0.000 0.000 0.299 175 S C -1.292 173.260 174.600 -0.080 0.000 1.116 175 S CA -0.741 57.394 58.200 -0.108 0.000 0.912 175 S CB 2.435 65.600 63.200 -0.058 0.000 1.130 175 S HN 0.441 nan 8.310 nan 0.000 0.501 176 L N 1.734 122.913 121.223 -0.073 0.000 2.596 176 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 176 L C -1.636 175.196 176.870 -0.063 0.000 0.962 176 L CA -0.204 54.595 54.840 -0.067 0.000 0.891 176 L CB 1.867 43.848 42.059 -0.130 0.000 1.248 176 L HN 0.954 nan 8.230 nan 0.000 0.410 177 D N 4.273 124.656 120.400 -0.028 0.000 2.494 177 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 177 D C 1.035 177.305 176.300 -0.049 0.000 1.153 177 D CA -0.020 53.963 54.000 -0.028 0.000 0.954 177 D CB 1.104 41.905 40.800 0.002 0.000 1.034 177 D HN 0.444 nan 8.370 nan 0.000 0.518 178 V N 3.568 123.430 119.914 -0.087 0.000 2.594 178 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 178 V C 1.907 177.954 176.094 -0.079 0.000 1.069 178 V CA 1.529 63.757 62.300 -0.119 0.000 1.082 178 V CB -0.382 31.362 31.823 -0.131 0.000 0.680 178 V HN 0.405 nan 8.190 nan 0.000 0.469 179 E N 1.458 121.627 120.200 -0.051 0.000 2.006 179 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 179 E C 2.307 178.897 176.600 -0.016 0.000 0.993 179 E CA 1.378 57.758 56.400 -0.034 0.000 0.808 179 E CB -0.905 28.779 29.700 -0.027 0.000 0.764 179 E HN 0.516 nan 8.360 nan 0.000 0.449 180 G N -0.141 108.658 108.800 -0.003 0.000 2.848 180 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.208 180 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.208 180 G C -0.010 174.916 174.900 0.043 0.000 1.152 180 G CA 0.043 45.152 45.100 0.016 0.000 0.789 180 G HN 0.136 nan 8.290 nan 0.000 0.531 181 M N -0.337 119.288 119.600 0.041 0.000 3.355 181 M HA -0.163 4.317 4.480 -0.000 0.000 0.169 181 M C -0.197 176.251 176.300 0.247 0.000 1.360 181 M CA 0.864 56.232 55.300 0.112 0.000 0.874 181 M CB -1.367 31.308 32.600 0.125 0.000 1.274 181 M HN 0.628 nan 8.290 nan 0.000 0.621 182 K N -0.323 120.229 120.400 0.254 0.000 2.660 182 K HA 0.866 5.186 4.320 -0.000 0.000 0.285 182 K C -0.583 176.167 176.600 0.250 0.000 0.997 182 K CA -0.731 55.729 56.287 0.288 0.000 0.861 182 K CB 1.628 34.203 32.500 0.124 0.000 1.469 182 K HN 0.263 nan 8.250 nan 0.000 0.395 183 G N 0.883 109.826 108.800 0.239 0.000 3.022 183 G HA2 0.714 4.674 3.960 -0.000 0.000 0.284 183 G HA3 0.714 4.674 3.960 -0.000 0.000 0.284 183 G C -1.649 173.313 174.900 0.103 0.000 1.375 183 G CA -1.024 44.171 45.100 0.158 0.000 0.902 183 G HN 0.432 nan 8.290 nan 0.000 0.538 184 K N -0.609 119.839 120.400 0.079 0.000 2.498 184 K HA 0.303 4.623 4.320 -0.000 0.000 0.254 184 K C -1.869 174.807 176.600 0.126 0.000 0.933 184 K CA -0.664 55.682 56.287 0.099 0.000 0.806 184 K CB 3.038 35.578 32.500 0.066 0.000 1.301 184 K HN 0.327 nan 8.250 nan 0.000 0.432 185 F N 4.626 124.616 119.950 0.067 0.000 2.515 185 F HA 0.165 4.692 4.527 -0.000 0.000 0.353 185 F C 0.928 176.803 175.800 0.126 0.000 1.213 185 F CA -0.348 57.725 58.000 0.122 0.000 1.194 185 F CB -0.046 39.040 39.000 0.144 0.000 1.488 185 F HN 0.514 nan 8.300 nan 0.000 0.619 186 L N 4.020 125.226 121.223 -0.029 0.000 1.989 186 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 186 L C 1.133 178.049 176.870 0.076 0.000 1.071 186 L CA 1.322 56.179 54.840 0.028 0.000 0.749 186 L CB -0.440 41.609 42.059 -0.018 0.000 0.890 186 L HN 0.542 nan 8.230 nan 0.000 0.431 187 R N -1.523 118.963 120.500 -0.023 0.000 2.747 187 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 187 R C -1.605 174.683 176.300 -0.019 0.000 1.032 187 R CA -1.016 55.128 56.100 0.074 0.000 0.896 187 R CB 0.849 31.193 30.300 0.074 0.000 1.253 187 R HN -0.240 nan 8.270 nan 0.000 0.461 188 L N 1.665 122.954 121.223 0.110 0.000 2.418 188 L HA 0.310 4.650 4.340 -0.000 0.000 0.274 188 L C -2.079 174.681 176.870 -0.184 0.000 1.135 188 L CA -1.377 53.491 54.840 0.047 0.000 0.870 188 L CB 0.183 42.295 42.059 0.087 0.000 1.154 188 L HN 0.481 nan 8.230 nan 0.000 0.462 189 P HA 0.038 nan 4.420 nan 0.000 0.264 189 P C -0.786 176.278 177.300 -0.393 0.000 1.236 189 P CA -0.261 62.358 63.100 -0.802 0.000 0.811 189 P CB 0.155 30.919 31.700 -1.561 0.000 0.840 190 D N 2.470 122.743 120.400 -0.211 0.000 2.449 190 D HA -0.061 4.579 4.640 -0.000 0.000 0.236 190 D C 1.453 177.682 176.300 -0.119 0.000 1.149 190 D CA 0.035 53.967 54.000 -0.114 0.000 0.878 190 D CB 0.660 41.433 40.800 -0.045 0.000 1.198 190 D HN 0.174 nan 8.370 nan 0.000 0.446 191 R N 1.907 122.362 120.500 -0.075 0.000 2.127 191 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 191 R C 1.366 177.650 176.300 -0.027 0.000 1.134 191 R CA 1.727 57.797 56.100 -0.051 0.000 0.975 191 R CB -0.180 30.107 30.300 -0.022 0.000 0.865 191 R HN 0.550 nan 8.270 nan 0.000 0.447 192 E N -0.174 120.018 120.200 -0.013 0.000 2.150 192 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 192 E C 1.313 177.930 176.600 0.028 0.000 0.985 192 E CA 1.228 57.635 56.400 0.012 0.000 0.814 192 E CB -0.095 29.615 29.700 0.016 0.000 0.752 192 E HN 0.428 nan 8.360 nan 0.000 0.466 193 D N 0.219 120.629 120.400 0.017 0.000 2.178 193 D HA -0.068 4.571 4.640 -0.000 0.000 0.202 193 D C 0.701 177.061 176.300 0.100 0.000 0.974 193 D CA 0.701 54.750 54.000 0.082 0.000 0.841 193 D CB 0.106 40.966 40.800 0.101 0.000 0.953 193 D HN 0.018 nan 8.370 nan 0.000 0.478 194 L N -0.045 121.178 121.223 -0.001 0.000 2.454 194 L HA 0.582 4.922 4.340 -0.000 0.000 0.256 194 L C 0.252 177.163 176.870 0.069 0.000 1.136 194 L CA -0.691 54.168 54.840 0.032 0.000 0.804 194 L CB 0.576 42.609 42.059 -0.042 0.000 1.181 194 L HN -0.129 nan 8.230 nan 0.000 0.469 195 A N 2.320 125.196 122.820 0.093 0.000 2.579 195 A HA 0.624 4.944 4.320 -0.000 0.000 0.288 195 A C -1.444 176.199 177.584 0.099 0.000 1.079 195 A CA -0.333 51.757 52.037 0.088 0.000 0.889 195 A CB 0.530 19.585 19.000 0.092 0.000 1.439 195 A HN 0.376 nan 8.150 nan 0.000 0.399 196 L N 3.078 124.354 121.223 0.089 0.000 2.370 196 L HA 0.692 5.032 4.340 -0.000 0.000 0.266 196 L C -1.314 175.599 176.870 0.073 0.000 1.002 196 L CA -1.416 53.480 54.840 0.093 0.000 0.818 196 L CB 1.586 43.715 42.059 0.117 0.000 1.325 196 L HN 0.416 nan 8.230 nan 0.000 0.418 197 P HA -0.061 nan 4.420 nan 0.000 0.226 197 P C 0.189 177.512 177.300 0.038 0.000 1.146 197 P CA 0.683 63.804 63.100 0.036 0.000 0.773 197 P CB 0.049 31.756 31.700 0.011 0.000 0.772 198 V N 1.634 121.584 119.914 0.060 0.000 2.498 198 V HA 0.155 4.275 4.120 -0.000 0.000 0.279 198 V C 0.655 176.791 176.094 0.069 0.000 1.048 198 V CA -0.672 61.668 62.300 0.066 0.000 0.967 198 V CB 0.683 32.568 31.823 0.103 0.000 0.988 198 V HN 0.031 nan 8.190 nan 0.000 0.473 199 N N 3.880 122.615 118.700 0.058 0.000 2.437 199 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 199 N C 1.285 176.848 175.510 0.088 0.000 1.041 199 N CA -0.473 52.614 53.050 0.062 0.000 0.940 199 N CB 1.015 39.528 38.487 0.044 0.000 1.133 199 N HN 0.745 nan 8.380 nan 0.000 0.506 200 E N 3.246 123.512 120.200 0.109 0.000 2.160 200 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 200 E C 0.546 177.234 176.600 0.146 0.000 0.991 200 E CA 1.220 57.714 56.400 0.157 0.000 0.810 200 E CB -0.175 29.618 29.700 0.155 0.000 0.742 200 E HN 0.612 nan 8.360 nan 0.000 0.466 201 Q N 0.584 120.446 119.800 0.104 0.000 2.181 201 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 201 Q C 2.531 178.592 176.000 0.102 0.000 0.980 201 Q CA 1.078 56.938 55.803 0.094 0.000 0.862 201 Q CB -0.242 28.535 28.738 0.066 0.000 0.905 201 Q HN 0.449 nan 8.270 nan 0.000 0.429 202 L N -0.631 120.644 121.223 0.087 0.000 2.179 202 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 202 L C 2.340 179.262 176.870 0.088 0.000 1.096 202 L CA 0.426 55.309 54.840 0.072 0.000 0.779 202 L CB -0.351 41.727 42.059 0.032 0.000 0.922 202 L HN -0.004 nan 8.230 nan 0.000 0.443 203 V N 0.387 120.368 119.914 0.112 0.000 2.427 203 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 203 V C 2.317 178.554 176.094 0.238 0.000 1.051 203 V CA 1.569 63.941 62.300 0.121 0.000 1.048 203 V CB -0.263 31.705 31.823 0.241 0.000 0.666 203 V HN 0.322 nan 8.190 nan 0.000 0.456 204 I N -0.165 120.614 120.570 0.348 0.000 2.202 204 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 204 I C 2.525 178.827 176.117 0.308 0.000 1.091 204 I CA 1.547 63.149 61.300 0.504 0.000 1.368 204 I CB -0.522 37.661 38.000 0.306 0.000 1.058 204 I HN 0.346 nan 8.210 nan 0.000 0.410 205 E N 0.604 120.917 120.200 0.188 0.000 2.160 205 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 205 E C 2.067 178.724 176.600 0.095 0.000 0.991 205 E CA 1.460 57.935 56.400 0.125 0.000 0.810 205 E CB -0.213 29.546 29.700 0.099 0.000 0.742 205 E HN 0.484 nan 8.360 nan 0.000 0.466 206 F N 0.251 120.151 119.950 -0.084 0.000 2.146 206 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 206 F C 1.679 177.366 175.800 -0.188 0.000 1.096 206 F CA 1.314 59.208 58.000 -0.177 0.000 1.275 206 F CB -0.207 38.581 39.000 -0.353 0.000 1.008 206 F HN -0.030 nan 8.300 nan 0.000 0.480 207 Y N -0.779 119.423 120.300 -0.163 0.000 2.578 207 Y HA -0.077 4.473 4.550 -0.000 0.000 0.297 207 Y C 2.558 178.303 175.900 -0.259 0.000 1.176 207 Y CA 0.279 58.115 58.100 -0.440 0.000 1.315 207 Y CB -0.139 37.638 38.460 -1.138 0.000 1.031 207 Y HN 0.168 nan 8.280 nan 0.000 0.524 208 S N -0.090 115.612 115.700 0.004 0.000 2.436 208 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 208 S C 0.758 175.323 174.600 -0.058 0.000 1.014 208 S CA 0.296 58.508 58.200 0.018 0.000 0.950 208 S CB -0.078 63.151 63.200 0.049 0.000 0.784 208 S HN 0.507 nan 8.310 nan 0.000 0.504 209 R N 0.000 120.407 120.500 -0.155 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 209 R CB 0.000 30.206 30.300 -0.157 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535