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 3ohy_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 0.000 174.933 174.900 0.056 0.000 0.946 2 G CA 0.000 45.124 45.100 0.039 0.000 0.502 3 R N -0.061 120.484 120.500 0.075 0.000 3.757 3 R HA -0.193 4.147 4.340 -0.000 0.000 0.136 3 R C 0.816 177.199 176.300 0.138 0.000 0.295 3 R CA 1.111 57.276 56.100 0.107 0.000 0.703 3 R CB -2.100 28.252 30.300 0.088 0.000 1.355 3 R HN 1.507 nan 8.270 nan 0.000 0.436 4 Y N 2.372 122.691 120.300 0.032 0.000 2.350 4 Y HA -0.478 4.072 4.550 -0.000 0.000 0.421 4 Y C 0.948 176.859 175.900 0.019 0.000 0.887 4 Y CA 2.403 60.516 58.100 0.022 0.000 2.852 4 Y CB -0.460 38.010 38.460 0.017 0.000 0.839 4 Y HN 0.714 nan 8.280 nan 0.000 0.636 5 I N 0.003 120.418 120.570 -0.258 0.000 6.958 5 I HA 0.003 4.172 4.170 -0.000 0.000 0.126 5 I C 0.075 175.833 176.117 -0.600 0.000 1.833 5 I CA 0.809 61.929 61.300 -0.300 0.000 2.037 5 I CB -1.589 36.308 38.000 -0.172 0.000 3.572 5 I HN 1.112 nan 8.210 nan 0.000 0.169 6 G N 4.677 113.272 108.800 -0.342 0.000 2.315 6 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 6 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 6 G C -3.223 171.833 174.900 0.259 0.000 1.300 6 G CA -0.864 44.149 45.100 -0.146 0.000 0.843 6 G HN 0.136 nan 8.290 nan 0.000 0.527 7 P HA 0.147 nan 4.420 nan 0.000 0.259 7 P C 0.934 178.352 177.300 0.195 0.000 1.155 7 P CA 0.762 63.962 63.100 0.167 0.000 0.759 7 P CB 0.797 32.568 31.700 0.118 0.000 0.753 8 V N 0.713 120.677 119.914 0.084 0.000 3.159 8 V HA 0.092 4.212 4.120 -0.000 0.000 0.234 8 V C 1.021 177.079 176.094 -0.061 0.000 1.313 8 V CA 0.440 62.737 62.300 -0.004 0.000 1.271 8 V CB -0.424 31.410 31.823 0.019 0.000 1.053 8 V HN 0.366 nan 8.190 nan 0.000 0.476 9 C N 2.921 122.191 119.300 -0.051 0.000 3.329 9 C HA 0.500 4.960 4.460 -0.000 0.000 0.537 9 C C 1.602 176.545 174.990 -0.078 0.000 1.034 9 C CA 1.233 60.200 59.018 -0.085 0.000 1.086 9 C CB -2.252 25.438 27.740 -0.083 0.000 1.392 9 C HN 0.690 nan 8.230 nan 0.000 0.612 10 R N 0.391 120.840 120.500 -0.085 0.000 2.068 10 R HA 0.026 4.365 4.340 -0.000 0.000 0.115 10 R C 1.022 177.270 176.300 -0.087 0.000 0.829 10 R CA 0.150 56.209 56.100 -0.069 0.000 2.308 10 R CB -0.259 30.022 30.300 -0.031 0.000 1.371 10 R HN 0.548 nan 8.270 nan 0.000 0.490 11 L N -1.940 119.211 121.223 -0.120 0.000 2.537 11 L HA 0.361 4.701 4.340 -0.000 0.000 0.224 11 L C 2.150 178.939 176.870 -0.134 0.000 1.065 11 L CA -0.087 54.670 54.840 -0.137 0.000 0.860 11 L CB -0.523 41.421 42.059 -0.191 0.000 1.086 11 L HN 0.032 nan 8.230 nan 0.000 0.482 12 C N 0.979 120.192 119.300 -0.145 0.000 2.392 12 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 12 C C 2.857 177.758 174.990 -0.148 0.000 1.212 12 C CA 1.198 60.113 59.018 -0.171 0.000 1.791 12 C CB -0.689 26.934 27.740 -0.196 0.000 2.063 12 C HN 0.453 nan 8.230 nan 0.000 0.481 13 R N -0.617 119.806 120.500 -0.128 0.000 0.642 13 R HA 0.095 4.435 4.340 -0.000 0.000 0.048 13 R C 1.909 178.159 176.300 -0.083 0.000 0.504 13 R CA 0.234 56.269 56.100 -0.109 0.000 2.167 13 R CB -0.708 29.530 30.300 -0.102 0.000 0.523 13 R HN 0.209 nan 8.270 nan 0.000 0.801 14 R N 1.235 121.700 120.500 -0.059 0.000 2.600 14 R HA -0.311 4.029 4.340 -0.000 0.000 0.166 14 R C 1.489 177.759 176.300 -0.051 0.000 0.698 14 R CA 2.602 58.676 56.100 -0.044 0.000 0.386 14 R CB -1.330 28.941 30.300 -0.048 0.000 0.668 14 R HN 0.471 nan 8.270 nan 0.000 0.279 15 E N -0.208 119.950 120.200 -0.070 0.000 2.501 15 E HA 0.071 4.421 4.350 -0.000 0.000 0.203 15 E C 1.373 177.942 176.600 -0.052 0.000 1.072 15 E CA 1.136 57.496 56.400 -0.067 0.000 0.885 15 E CB -0.608 29.046 29.700 -0.077 0.000 0.813 15 E HN 0.653 nan 8.360 nan 0.000 0.556 16 G N -0.317 108.455 108.800 -0.048 0.000 5.359 16 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.333 16 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.333 16 G C 0.629 175.503 174.900 -0.044 0.000 1.365 16 G CA 0.464 45.542 45.100 -0.036 0.000 1.008 16 G HN 0.270 nan 8.290 nan 0.000 0.816 17 V N 2.109 122.002 119.914 -0.034 0.000 3.239 17 V HA 0.229 4.349 4.120 -0.000 0.000 0.297 17 V C 1.013 177.073 176.094 -0.057 0.000 1.206 17 V CA 1.551 63.833 62.300 -0.030 0.000 1.325 17 V CB 0.875 32.690 31.823 -0.014 0.000 0.981 17 V HN 0.804 nan 8.190 nan 0.000 0.513 18 K N 2.179 122.547 120.400 -0.053 0.000 2.138 18 K HA 0.720 5.040 4.320 -0.000 0.000 0.263 18 K C -1.269 175.262 176.600 -0.116 0.000 0.965 18 K CA -0.696 55.512 56.287 -0.132 0.000 0.868 18 K CB 1.130 33.532 32.500 -0.163 0.000 1.083 18 K HN 0.487 nan 8.250 nan 0.000 0.443 19 L N 1.063 122.128 121.223 -0.262 0.000 2.403 19 L HA 0.460 4.800 4.340 -0.000 0.000 0.253 19 L C -1.179 175.428 176.870 -0.438 0.000 1.045 19 L CA -0.830 53.912 54.840 -0.163 0.000 0.845 19 L CB 0.650 42.671 42.059 -0.063 0.000 1.447 19 L HN 0.475 nan 8.230 nan 0.000 0.411 20 Y N 0.695 120.922 120.300 -0.121 0.000 2.525 20 Y HA 0.488 5.038 4.550 -0.000 0.000 0.365 20 Y C 0.983 176.833 175.900 -0.083 0.000 0.929 20 Y CA -0.700 57.327 58.100 -0.122 0.000 1.196 20 Y CB 0.108 38.483 38.460 -0.143 0.000 1.232 20 Y HN 0.500 nan 8.280 nan 0.000 0.613 21 L N -0.750 120.450 121.223 -0.037 0.000 2.187 21 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 21 L C 1.927 178.809 176.870 0.020 0.000 1.100 21 L CA 1.580 56.399 54.840 -0.036 0.000 0.765 21 L CB -0.212 41.814 42.059 -0.055 0.000 0.904 21 L HN 0.345 nan 8.230 nan 0.000 0.437 22 K N -0.544 119.873 120.400 0.030 0.000 2.078 22 K HA 0.187 4.507 4.320 -0.000 0.000 0.203 22 K C 1.453 178.138 176.600 0.141 0.000 1.043 22 K CA 0.763 57.089 56.287 0.064 0.000 0.960 22 K CB 0.123 32.635 32.500 0.020 0.000 0.761 22 K HN 0.361 nan 8.250 nan 0.000 0.448 23 G N 0.896 109.812 108.800 0.193 0.000 2.979 23 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.238 23 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.238 23 G C 0.833 175.943 174.900 0.351 0.000 1.805 23 G CA 0.234 45.504 45.100 0.283 0.000 1.389 23 G HN 0.254 nan 8.290 nan 0.000 0.517 24 E N 0.914 121.288 120.200 0.291 0.000 1.998 24 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 24 E C 2.450 179.226 176.600 0.294 0.000 1.003 24 E CA 1.514 58.110 56.400 0.326 0.000 0.829 24 E CB -0.331 29.470 29.700 0.167 0.000 0.777 24 E HN 0.430 nan 8.360 nan 0.000 0.460 25 R N 0.169 120.761 120.500 0.154 0.000 2.174 25 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 25 R C 2.424 178.758 176.300 0.057 0.000 1.165 25 R CA 1.703 57.860 56.100 0.094 0.000 0.984 25 R CB -0.683 29.646 30.300 0.048 0.000 0.873 25 R HN 0.337 nan 8.270 nan 0.000 0.456 26 C N -0.098 119.204 119.300 0.004 0.000 2.419 26 C HA -0.101 4.358 4.460 -0.000 0.000 0.283 26 C C 2.101 177.037 174.990 -0.091 0.000 1.373 26 C CA 0.473 59.397 59.018 -0.157 0.000 1.781 26 C CB -1.158 26.368 27.740 -0.356 0.000 1.886 26 C HN 0.535 nan 8.230 nan 0.000 0.520 27 Y N 0.383 120.788 120.300 0.174 0.000 2.337 27 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 27 Y C 1.968 177.911 175.900 0.072 0.000 1.123 27 Y CA 0.462 58.648 58.100 0.144 0.000 1.201 27 Y CB -0.515 38.007 38.460 0.102 0.000 1.011 27 Y HN 0.100 nan 8.280 nan 0.000 0.545 28 S N 2.364 118.174 115.700 0.183 0.000 2.540 28 S HA -0.071 4.399 4.470 -0.000 0.000 0.272 28 S C -1.914 172.727 174.600 0.068 0.000 1.357 28 S CA -0.516 57.745 58.200 0.101 0.000 1.011 28 S CB -0.152 63.087 63.200 0.064 0.000 0.852 28 S HN 0.154 nan 8.310 nan 0.000 0.535 29 P HA 0.188 nan 4.420 nan 0.000 0.220 29 P C -0.514 176.790 177.300 0.008 0.000 1.793 29 P CA -0.017 63.099 63.100 0.026 0.000 0.917 29 P CB -0.794 30.921 31.700 0.025 0.000 1.755 30 K N -2.073 118.328 120.400 0.001 0.000 3.199 30 K HA 0.155 4.475 4.320 -0.000 0.000 0.181 30 K C 0.509 177.086 176.600 -0.038 0.000 1.067 30 K CA -0.344 55.932 56.287 -0.017 0.000 1.021 30 K CB -0.825 31.671 32.500 -0.006 0.000 0.688 30 K HN -0.078 nan 8.250 nan 0.000 0.415 31 C N 1.077 120.340 119.300 -0.062 0.000 2.503 31 C HA 0.293 4.753 4.460 -0.000 0.000 0.285 31 C C 1.831 176.752 174.990 -0.115 0.000 1.473 31 C CA 1.020 59.974 59.018 -0.106 0.000 1.708 31 C CB -1.929 25.705 27.740 -0.176 0.000 1.638 31 C HN 0.838 nan 8.230 nan 0.000 0.585 32 A N -0.485 122.278 122.820 -0.095 0.000 4.529 32 A HA -0.423 3.897 4.320 -0.000 0.000 0.259 32 A C 1.519 179.013 177.584 -0.150 0.000 0.736 32 A CA 2.298 54.269 52.037 -0.111 0.000 1.138 32 A CB -2.122 16.815 19.000 -0.104 0.000 1.079 32 A HN 0.792 nan 8.150 nan 0.000 0.725 33 M N -0.581 118.928 119.600 -0.152 0.000 2.156 33 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 33 M C 1.541 177.764 176.300 -0.129 0.000 1.067 33 M CA 2.784 57.987 55.300 -0.161 0.000 1.131 33 M CB -0.285 32.206 32.600 -0.182 0.000 1.368 33 M HN 0.440 nan 8.290 nan 0.000 0.416 34 E N -0.163 119.976 120.200 -0.102 0.000 2.338 34 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 34 E C 1.709 178.272 176.600 -0.062 0.000 1.007 34 E CA 1.245 57.607 56.400 -0.064 0.000 0.849 34 E CB 0.070 29.746 29.700 -0.039 0.000 0.774 34 E HN 0.609 nan 8.360 nan 0.000 0.506 35 R N -1.047 119.400 120.500 -0.088 0.000 2.142 35 R HA 0.289 4.628 4.340 -0.000 0.000 0.204 35 R C 0.382 176.601 176.300 -0.135 0.000 1.059 35 R CA 0.125 56.177 56.100 -0.081 0.000 1.055 35 R CB 0.325 30.583 30.300 -0.070 0.000 0.976 35 R HN -0.180 nan 8.270 nan 0.000 0.483 36 R N 2.037 122.384 120.500 -0.255 0.000 2.358 36 R HA 0.216 4.556 4.340 -0.000 0.000 0.309 36 R C -2.079 173.934 176.300 -0.479 0.000 1.026 36 R CA -1.580 54.182 56.100 -0.562 0.000 0.909 36 R CB 1.668 31.455 30.300 -0.856 0.000 1.153 36 R HN 0.013 nan 8.270 nan 0.000 0.515 37 P HA -0.116 nan 4.420 nan 0.000 0.237 37 P C -0.685 176.576 177.300 -0.065 0.000 1.178 37 P CA 0.676 63.706 63.100 -0.117 0.000 0.766 37 P CB 0.059 31.758 31.700 -0.001 0.000 0.876 38 Y N -1.358 118.933 120.300 -0.015 0.000 2.320 38 Y HA 0.718 5.268 4.550 -0.000 0.000 0.334 38 Y C -2.567 173.325 175.900 -0.014 0.000 1.055 38 Y CA -4.360 53.734 58.100 -0.011 0.000 1.143 38 Y CB -0.685 37.773 38.460 -0.002 0.000 1.193 38 Y HN -0.262 nan 8.280 nan 0.000 0.477 39 P HA -0.010 nan 4.420 nan 0.000 0.266 39 P C -2.217 175.158 177.300 0.125 0.000 1.193 39 P CA -0.459 62.681 63.100 0.067 0.000 0.770 39 P CB 0.193 31.924 31.700 0.052 0.000 0.836 40 P HA 0.192 nan 4.420 nan 0.000 0.280 40 P C 0.083 177.440 177.300 0.095 0.000 1.278 40 P CA 0.412 63.559 63.100 0.079 0.000 0.787 40 P CB 0.192 31.911 31.700 0.032 0.000 1.163 41 G N -0.782 108.064 108.800 0.076 0.000 2.690 41 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 41 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 41 G C 0.644 175.558 174.900 0.023 0.000 1.277 41 G CA 0.180 45.315 45.100 0.057 0.000 0.799 41 G HN 0.641 nan 8.290 nan 0.000 0.613 42 Q N -0.534 119.229 119.800 -0.063 0.000 2.242 42 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 42 Q C 1.775 177.615 176.000 -0.266 0.000 0.992 42 Q CA 2.637 58.323 55.803 -0.195 0.000 0.889 42 Q CB -0.105 28.443 28.738 -0.317 0.000 0.913 42 Q HN 0.825 nan 8.270 nan 0.000 0.422 43 H N -1.704 117.365 119.070 -0.001 0.000 2.272 43 H HA 0.096 4.652 4.556 -0.000 0.000 0.320 43 H C 1.886 177.189 175.328 -0.041 0.000 1.072 43 H CA 1.071 57.106 56.048 -0.021 0.000 1.458 43 H CB -0.717 29.039 29.762 -0.010 0.000 1.456 43 H HN 0.450 nan 8.280 nan 0.000 0.551 44 G N 1.407 110.295 108.800 0.146 0.000 3.773 44 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.355 44 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.355 44 G C 0.625 175.518 174.900 -0.012 0.000 1.323 44 G CA 1.128 46.288 45.100 0.100 0.000 1.103 44 G HN 0.606 nan 8.290 nan 0.000 0.716 45 Q N 1.487 121.140 119.800 -0.244 0.000 2.962 45 Q HA 0.529 4.869 4.340 -0.000 0.000 0.251 45 Q C -0.061 175.859 176.000 -0.133 0.000 1.380 45 Q CA 0.548 56.164 55.803 -0.313 0.000 0.926 45 Q CB -0.287 28.070 28.738 -0.635 0.000 1.704 45 Q HN 0.592 nan 8.270 nan 0.000 0.563 46 K N 1.059 121.428 120.400 -0.052 0.000 2.536 46 K HA 0.324 4.644 4.320 -0.000 0.000 0.269 46 K C -0.892 175.699 176.600 -0.015 0.000 0.965 46 K CA -1.187 55.087 56.287 -0.022 0.000 0.860 46 K CB 2.103 34.611 32.500 0.012 0.000 1.423 46 K HN 0.278 nan 8.250 nan 0.000 0.438 47 R N 1.635 122.126 120.500 -0.014 0.000 3.110 47 R HA -0.040 4.300 4.340 -0.000 0.000 0.347 47 R C -0.665 175.628 176.300 -0.011 0.000 0.931 47 R CA 0.162 56.256 56.100 -0.011 0.000 1.003 47 R CB -0.403 29.890 30.300 -0.010 0.000 0.955 47 R HN 0.626 nan 8.270 nan 0.000 0.405 48 A N 6.693 129.511 122.820 -0.005 0.000 2.410 48 A HA 0.155 4.475 4.320 -0.000 0.000 0.292 48 A C 0.077 177.658 177.584 -0.004 0.000 1.232 48 A CA -0.441 51.593 52.037 -0.004 0.000 0.893 48 A CB 0.168 19.172 19.000 0.006 0.000 1.131 48 A HN 0.678 nan 8.150 nan 0.000 0.530 49 R N 1.856 122.350 120.500 -0.009 0.000 2.679 49 R HA 0.050 4.390 4.340 -0.000 0.000 0.268 49 R C 0.644 176.944 176.300 0.000 0.000 1.044 49 R CA -0.241 55.855 56.100 -0.006 0.000 1.105 49 R CB 0.366 30.660 30.300 -0.010 0.000 0.989 49 R HN 0.761 nan 8.270 nan 0.000 0.447 50 R N 3.247 123.749 120.500 0.004 0.000 2.538 50 R HA 0.035 4.375 4.340 -0.000 0.000 0.282 50 R C -2.039 174.268 176.300 0.012 0.000 1.009 50 R CA -0.956 55.149 56.100 0.008 0.000 1.063 50 R CB -0.106 30.199 30.300 0.010 0.000 0.945 50 R HN 0.324 nan 8.270 nan 0.000 0.414 51 P HA 0.041 nan 4.420 nan 0.000 0.276 51 P C -0.718 176.601 177.300 0.032 0.000 1.243 51 P CA -0.119 62.992 63.100 0.017 0.000 0.768 51 P CB 0.785 32.489 31.700 0.006 0.000 0.856 52 S N 1.532 117.262 115.700 0.050 0.000 2.525 52 S HA 0.003 4.473 4.470 -0.000 0.000 0.285 52 S C 0.819 175.476 174.600 0.095 0.000 1.283 52 S CA -0.320 57.923 58.200 0.072 0.000 1.072 52 S CB 0.204 63.459 63.200 0.092 0.000 0.867 52 S HN 0.331 nan 8.310 nan 0.000 0.492 53 D N 1.754 122.205 120.400 0.084 0.000 3.111 53 D HA -0.282 4.358 4.640 -0.000 0.000 0.190 53 D C 1.114 177.500 176.300 0.143 0.000 1.141 53 D CA 2.425 56.482 54.000 0.095 0.000 0.888 53 D CB -0.558 40.295 40.800 0.089 0.000 0.905 53 D HN 0.834 nan 8.370 nan 0.000 0.497 54 Y N 0.977 121.305 120.300 0.046 0.000 2.049 54 Y HA -0.249 4.301 4.550 -0.000 0.000 0.277 54 Y C 2.332 178.290 175.900 0.096 0.000 1.143 54 Y CA 1.995 60.140 58.100 0.075 0.000 1.115 54 Y CB -1.068 37.426 38.460 0.056 0.000 0.975 54 Y HN 0.004 nan 8.280 nan 0.000 0.487 55 A N 0.025 122.828 122.820 -0.028 0.000 1.893 55 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 55 A C 2.437 179.938 177.584 -0.138 0.000 1.309 55 A CA 3.447 55.412 52.037 -0.119 0.000 0.681 55 A CB -1.669 17.324 19.000 -0.013 0.000 0.842 55 A HN 0.431 nan 8.150 nan 0.000 0.468 56 V N -0.470 119.410 119.914 -0.057 0.000 2.233 56 V HA -0.394 3.726 4.120 -0.000 0.000 0.252 56 V C 2.648 178.696 176.094 -0.077 0.000 1.063 56 V CA 2.832 65.104 62.300 -0.047 0.000 1.032 56 V CB -0.852 30.970 31.823 -0.002 0.000 0.645 56 V HN 0.610 nan 8.190 nan 0.000 0.446 57 R N -0.882 119.591 120.500 -0.044 0.000 2.152 57 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 57 R C 2.197 178.366 176.300 -0.217 0.000 1.117 57 R CA 0.965 57.057 56.100 -0.013 0.000 0.981 57 R CB -0.342 30.067 30.300 0.182 0.000 0.870 57 R HN 0.462 nan 8.270 nan 0.000 0.451 58 L N 0.401 121.422 121.223 -0.337 0.000 1.993 58 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 58 L C 2.073 178.666 176.870 -0.462 0.000 1.074 58 L CA 1.521 56.003 54.840 -0.596 0.000 0.746 58 L CB -0.243 41.516 42.059 -0.500 0.000 0.896 58 L HN 0.204 nan 8.230 nan 0.000 0.435 59 R N -0.008 120.322 120.500 -0.283 0.000 2.119 59 R HA -0.261 4.079 4.340 -0.000 0.000 0.246 59 R C 1.930 178.119 176.300 -0.185 0.000 1.146 59 R CA 1.677 57.657 56.100 -0.199 0.000 0.962 59 R CB -0.655 29.569 30.300 -0.128 0.000 0.863 59 R HN 0.441 nan 8.270 nan 0.000 0.442 60 E N 1.196 121.292 120.200 -0.174 0.000 2.000 60 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 60 E C 1.888 178.397 176.600 -0.152 0.000 1.011 60 E CA 1.565 57.894 56.400 -0.119 0.000 0.836 60 E CB -0.255 29.401 29.700 -0.074 0.000 0.778 60 E HN 0.045 nan 8.360 nan 0.000 0.462 61 K N 0.187 120.430 120.400 -0.262 0.000 2.144 61 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 61 K C 1.903 178.276 176.600 -0.378 0.000 1.047 61 K CA 1.787 57.877 56.287 -0.329 0.000 0.927 61 K CB -0.232 31.856 32.500 -0.687 0.000 0.716 61 K HN 0.191 nan 8.250 nan 0.000 0.454 62 Q N 0.988 120.552 119.800 -0.394 0.000 2.084 62 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 62 Q C 2.154 178.052 176.000 -0.171 0.000 0.978 62 Q CA 1.322 56.944 55.803 -0.301 0.000 0.844 62 Q CB -0.214 28.364 28.738 -0.267 0.000 0.898 62 Q HN 0.415 nan 8.270 nan 0.000 0.426 63 K N 0.426 120.751 120.400 -0.125 0.000 1.971 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.221 63 K C 2.112 178.725 176.600 0.021 0.000 1.050 63 K CA 1.447 57.700 56.287 -0.055 0.000 0.967 63 K CB -0.434 32.043 32.500 -0.039 0.000 0.733 63 K HN 0.106 nan 8.250 nan 0.000 0.445 64 L N 1.788 123.059 121.223 0.080 0.000 2.103 64 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 64 L C 2.338 179.423 176.870 0.360 0.000 1.080 64 L CA 1.882 56.860 54.840 0.229 0.000 0.764 64 L CB -0.575 41.658 42.059 0.289 0.000 0.890 64 L HN 0.253 nan 8.230 nan 0.000 0.435 65 R N -0.957 119.680 120.500 0.229 0.000 2.062 65 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 65 R C 2.429 178.833 176.300 0.173 0.000 1.125 65 R CA 1.016 57.261 56.100 0.243 0.000 0.966 65 R CB -0.147 30.019 30.300 -0.223 0.000 0.861 65 R HN 0.302 nan 8.270 nan 0.000 0.433 66 R N 0.321 120.843 120.500 0.037 0.000 2.193 66 R HA -0.060 4.279 4.340 -0.000 0.000 0.229 66 R C 2.124 178.432 176.300 0.013 0.000 1.110 66 R CA 0.992 57.083 56.100 -0.016 0.000 0.988 66 R CB -0.211 30.021 30.300 -0.112 0.000 0.871 66 R HN 0.314 nan 8.270 nan 0.000 0.458 67 I N -0.274 120.338 120.570 0.070 0.000 2.045 67 I HA -0.322 3.848 4.170 -0.000 0.000 0.233 67 I C 1.258 177.345 176.117 -0.050 0.000 1.048 67 I CA 1.555 62.849 61.300 -0.009 0.000 1.313 67 I CB -0.316 37.680 38.000 -0.006 0.000 1.043 67 I HN 0.153 nan 8.210 nan 0.000 0.393 68 Y N 1.436 121.737 120.300 0.000 0.000 2.619 68 Y HA 0.170 4.720 4.550 -0.000 0.000 0.308 68 Y C 1.714 177.633 175.900 0.031 0.000 1.192 68 Y CA 0.105 58.205 58.100 -0.001 0.000 1.319 68 Y CB -1.424 37.047 38.460 0.019 0.000 1.030 68 Y HN 0.335 nan 8.280 nan 0.000 0.517 69 G N 1.509 110.411 108.800 0.171 0.000 2.451 69 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.296 69 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.296 69 G C 0.223 175.224 174.900 0.168 0.000 0.922 69 G CA 0.403 45.584 45.100 0.135 0.000 1.074 69 G HN 0.510 nan 8.290 nan 0.000 0.509 70 I N 0.182 120.877 120.570 0.209 0.000 2.783 70 I HA 0.413 4.583 4.170 -0.000 0.000 0.312 70 I C 1.246 177.476 176.117 0.188 0.000 0.988 70 I CA -0.561 60.859 61.300 0.200 0.000 1.182 70 I CB 1.236 39.368 38.000 0.220 0.000 1.368 70 I HN 0.353 nan 8.210 nan 0.000 0.511 71 S N 3.191 118.990 115.700 0.164 0.000 2.549 71 S HA 0.021 4.491 4.470 -0.000 0.000 0.283 71 S C 0.814 175.521 174.600 0.178 0.000 1.320 71 S CA -0.457 57.829 58.200 0.142 0.000 1.058 71 S CB 1.463 64.730 63.200 0.111 0.000 0.882 71 S HN 0.713 nan 8.310 nan 0.000 0.498 72 E N 2.422 122.699 120.200 0.128 0.000 2.086 72 E HA -0.276 4.073 4.350 -0.000 0.000 0.200 72 E C 1.992 178.696 176.600 0.173 0.000 1.012 72 E CA 1.951 58.424 56.400 0.122 0.000 0.812 72 E CB -0.294 29.445 29.700 0.065 0.000 0.743 72 E HN 0.787 nan 8.360 nan 0.000 0.453 73 R N 0.429 121.002 120.500 0.122 0.000 2.122 73 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 73 R C 2.423 178.812 176.300 0.148 0.000 1.129 73 R CA 2.572 58.734 56.100 0.103 0.000 0.925 73 R CB -0.753 29.590 30.300 0.070 0.000 0.850 73 R HN 0.356 nan 8.270 nan 0.000 0.431 74 Q N -1.063 118.834 119.800 0.162 0.000 2.084 74 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 74 Q C 2.070 178.212 176.000 0.237 0.000 0.978 74 Q CA 1.749 57.648 55.803 0.160 0.000 0.844 74 Q CB -0.306 28.510 28.738 0.130 0.000 0.898 74 Q HN 0.376 nan 8.270 nan 0.000 0.426 75 F N 1.340 121.388 119.950 0.164 0.000 2.027 75 F HA -0.356 4.171 4.527 -0.000 0.000 0.297 75 F C 2.568 178.580 175.800 0.354 0.000 1.129 75 F CA 1.984 60.152 58.000 0.280 0.000 1.195 75 F CB -0.042 39.120 39.000 0.270 0.000 0.960 75 F HN -0.088 nan 8.300 nan 0.000 0.485 76 R N 1.005 121.866 120.500 0.602 0.000 2.097 76 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 76 R C 2.074 178.486 176.300 0.186 0.000 1.135 76 R CA 2.218 58.494 56.100 0.293 0.000 0.934 76 R CB -0.959 29.363 30.300 0.036 0.000 0.846 76 R HN 0.305 nan 8.270 nan 0.000 0.431 77 N N 0.273 119.060 118.700 0.144 0.000 2.049 77 N HA -0.229 4.511 4.740 -0.000 0.000 0.198 77 N C 1.769 177.351 175.510 0.121 0.000 1.030 77 N CA 2.010 55.120 53.050 0.100 0.000 0.870 77 N CB -0.482 38.054 38.487 0.083 0.000 1.045 77 N HN 0.241 nan 8.380 nan 0.000 0.434 78 L N -0.431 120.887 121.223 0.157 0.000 1.970 78 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 78 L C 2.247 179.223 176.870 0.176 0.000 1.071 78 L CA 1.262 56.202 54.840 0.166 0.000 0.751 78 L CB -0.718 41.455 42.059 0.189 0.000 0.889 78 L HN 0.091 nan 8.230 nan 0.000 0.432 79 F N 1.055 120.966 119.950 -0.065 0.000 2.045 79 F HA -0.365 4.162 4.527 -0.000 0.000 0.297 79 F C 2.741 178.432 175.800 -0.181 0.000 1.114 79 F CA 1.988 59.700 58.000 -0.479 0.000 1.207 79 F CB -0.099 38.675 39.000 -0.378 0.000 0.964 79 F HN 0.099 nan 8.300 nan 0.000 0.486 80 E N 0.294 120.700 120.200 0.343 0.000 2.058 80 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 80 E C 2.080 178.731 176.600 0.084 0.000 0.997 80 E CA 1.645 58.171 56.400 0.209 0.000 0.801 80 E CB -0.745 29.014 29.700 0.099 0.000 0.746 80 E HN 0.665 nan 8.360 nan 0.000 0.450 81 E N 0.697 120.935 120.200 0.064 0.000 2.065 81 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 81 E C 2.013 178.616 176.600 0.006 0.000 1.016 81 E CA 1.562 57.981 56.400 0.032 0.000 0.818 81 E CB -0.111 29.611 29.700 0.037 0.000 0.749 81 E HN 0.206 nan 8.360 nan 0.000 0.453 82 A N 0.514 123.326 122.820 -0.014 0.000 1.851 82 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 82 A C 2.399 179.932 177.584 -0.085 0.000 1.195 82 A CA 2.361 54.363 52.037 -0.058 0.000 0.622 82 A CB -1.054 17.894 19.000 -0.087 0.000 0.831 82 A HN 0.373 nan 8.150 nan 0.000 0.444 83 S N 0.232 115.852 115.700 -0.132 0.000 2.389 83 S HA -0.255 4.214 4.470 -0.000 0.000 0.231 83 S C 1.966 176.557 174.600 -0.014 0.000 1.052 83 S CA 1.763 59.922 58.200 -0.069 0.000 1.053 83 S CB -0.318 62.916 63.200 0.057 0.000 0.886 83 S HN 0.543 nan 8.310 nan 0.000 0.456 84 K N 1.409 121.809 120.400 -0.001 0.000 1.984 84 K HA 0.086 4.406 4.320 -0.000 0.000 0.209 84 K C 1.013 177.610 176.600 -0.006 0.000 1.046 84 K CA 0.592 56.881 56.287 0.003 0.000 0.934 84 K CB -0.459 32.046 32.500 0.008 0.000 0.717 84 K HN 0.331 nan 8.250 nan 0.000 0.438 85 K N 2.101 122.495 120.400 -0.010 0.000 2.494 85 K HA -0.067 4.253 4.320 -0.000 0.000 0.273 85 K C -0.102 176.489 176.600 -0.015 0.000 0.970 85 K CA 0.307 56.587 56.287 -0.012 0.000 0.963 85 K CB 0.457 32.949 32.500 -0.013 0.000 0.913 85 K HN -0.111 nan 8.250 nan 0.000 0.502 86 K N 1.635 122.029 120.400 -0.011 0.000 2.326 86 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 86 K C 0.410 177.002 176.600 -0.015 0.000 1.018 86 K CA 0.120 56.400 56.287 -0.011 0.000 0.962 86 K CB 0.842 33.339 32.500 -0.006 0.000 0.953 86 K HN 0.906 nan 8.250 nan 0.000 0.475 87 G N -0.307 108.484 108.800 -0.015 0.000 2.371 87 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.663 87 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.663 87 G C -1.137 173.749 174.900 -0.023 0.000 1.311 87 G CA -0.961 44.128 45.100 -0.018 0.000 0.985 87 G HN 0.271 nan 8.290 nan 0.000 0.566 88 V N 1.806 121.706 119.914 -0.022 0.000 2.400 88 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 88 V C 1.961 178.032 176.094 -0.039 0.000 1.026 88 V CA 1.215 63.500 62.300 -0.025 0.000 1.077 88 V CB 0.246 32.059 31.823 -0.018 0.000 1.054 88 V HN 0.930 nan 8.190 nan 0.000 0.477 89 T N 4.295 118.813 114.554 -0.058 0.000 2.849 89 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 89 T C 2.038 176.687 174.700 -0.085 0.000 1.066 89 T CA 1.486 63.521 62.100 -0.107 0.000 1.130 89 T CB -0.164 68.591 68.868 -0.188 0.000 0.864 89 T HN 0.862 nan 8.240 nan 0.000 0.481 90 G N 1.110 109.882 108.800 -0.046 0.000 2.491 90 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 90 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 90 G C 1.893 176.797 174.900 0.007 0.000 1.180 90 G CA 1.184 46.285 45.100 0.001 0.000 0.774 90 G HN 0.502 nan 8.290 nan 0.000 0.562 91 S N -0.321 115.365 115.700 -0.023 0.000 2.345 91 S HA -0.069 4.401 4.470 -0.000 0.000 0.219 91 S C 2.605 177.165 174.600 -0.066 0.000 1.031 91 S CA 1.124 59.293 58.200 -0.051 0.000 0.984 91 S CB -0.318 62.849 63.200 -0.054 0.000 0.874 91 S HN 0.183 nan 8.310 nan 0.000 0.451 92 V N 1.954 121.839 119.914 -0.048 0.000 2.380 92 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 92 V C 1.831 177.909 176.094 -0.027 0.000 1.063 92 V CA 1.992 64.265 62.300 -0.046 0.000 1.055 92 V CB -0.935 30.866 31.823 -0.037 0.000 0.657 92 V HN 0.558 nan 8.190 nan 0.000 0.455 93 F N 0.521 120.346 119.950 -0.208 0.000 2.120 93 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 93 F C 2.054 177.708 175.800 -0.244 0.000 1.095 93 F CA 1.713 59.554 58.000 -0.265 0.000 1.249 93 F CB 0.013 38.793 39.000 -0.366 0.000 0.995 93 F HN 0.095 nan 8.300 nan 0.000 0.480 94 L N 0.042 121.046 121.223 -0.365 0.000 2.044 94 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 94 L C 2.943 179.641 176.870 -0.287 0.000 1.075 94 L CA 1.116 55.700 54.840 -0.427 0.000 0.747 94 L CB -1.782 40.126 42.059 -0.251 0.000 0.903 94 L HN 0.231 nan 8.230 nan 0.000 0.435 95 G N 0.999 109.681 108.800 -0.197 0.000 2.556 95 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 95 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 95 G C 1.509 176.347 174.900 -0.103 0.000 1.156 95 G CA 1.080 46.092 45.100 -0.148 0.000 0.766 95 G HN 0.139 nan 8.290 nan 0.000 0.583 96 L N -0.007 121.144 121.223 -0.120 0.000 2.162 96 L HA 0.246 4.586 4.340 -0.000 0.000 0.205 96 L C 2.789 179.566 176.870 -0.156 0.000 1.086 96 L CA 0.586 55.369 54.840 -0.096 0.000 0.778 96 L CB -1.444 40.580 42.059 -0.059 0.000 0.928 96 L HN 0.214 nan 8.230 nan 0.000 0.446 97 L N -0.251 120.775 121.223 -0.328 0.000 2.129 97 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 97 L C 2.418 179.128 176.870 -0.266 0.000 1.087 97 L CA 1.327 55.853 54.840 -0.523 0.000 0.757 97 L CB 0.109 41.573 42.059 -0.992 0.000 0.896 97 L HN 0.289 nan 8.230 nan 0.000 0.434 98 E N -1.022 119.128 120.200 -0.083 0.000 2.140 98 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 98 E C 2.073 178.784 176.600 0.185 0.000 0.973 98 E CA 0.673 57.163 56.400 0.151 0.000 0.829 98 E CB 0.236 29.997 29.700 0.101 0.000 0.781 98 E HN 0.208 nan 8.360 nan 0.000 0.466 99 S N 0.470 116.223 115.700 0.088 0.000 2.500 99 S HA -0.034 4.435 4.470 -0.000 0.000 0.239 99 S C 0.603 175.212 174.600 0.015 0.000 0.989 99 S CA 0.218 58.434 58.200 0.026 0.000 0.951 99 S CB -0.289 62.867 63.200 -0.073 0.000 0.759 99 S HN 0.160 nan 8.310 nan 0.000 0.523 100 R N 1.471 122.007 120.500 0.060 0.000 2.473 100 R HA 0.007 4.347 4.340 -0.000 0.000 0.315 100 R C 1.267 177.621 176.300 0.090 0.000 0.972 100 R CA -0.310 55.837 56.100 0.078 0.000 1.047 100 R CB 0.083 30.439 30.300 0.093 0.000 0.932 100 R HN 0.154 nan 8.270 nan 0.000 0.411 101 L N 4.127 125.379 121.223 0.048 0.000 1.997 101 L HA -0.333 4.007 4.340 -0.000 0.000 0.227 101 L C 1.953 178.853 176.870 0.051 0.000 1.087 101 L CA 2.499 57.335 54.840 -0.007 0.000 0.797 101 L CB -0.513 41.502 42.059 -0.073 0.000 0.902 101 L HN 0.772 nan 8.230 nan 0.000 0.441 102 D N -1.907 118.538 120.400 0.074 0.000 2.393 102 D HA -0.229 4.411 4.640 -0.000 0.000 0.220 102 D C 1.621 178.010 176.300 0.149 0.000 0.974 102 D CA 1.496 55.555 54.000 0.099 0.000 0.931 102 D CB -0.653 40.203 40.800 0.094 0.000 0.889 102 D HN 0.674 nan 8.370 nan 0.000 0.512 103 N N -0.703 118.102 118.700 0.176 0.000 2.510 103 N HA -0.043 4.696 4.740 -0.000 0.000 0.186 103 N C 1.552 177.233 175.510 0.284 0.000 1.051 103 N CA 0.276 53.466 53.050 0.233 0.000 0.877 103 N CB 0.135 38.791 38.487 0.283 0.000 1.183 103 N HN -0.052 nan 8.380 nan 0.000 0.443 104 V N 0.205 120.267 119.914 0.247 0.000 2.594 104 V HA -0.087 4.032 4.120 -0.000 0.000 0.253 104 V C 1.777 178.008 176.094 0.227 0.000 1.069 104 V CA 1.103 63.575 62.300 0.287 0.000 1.082 104 V CB -0.122 31.859 31.823 0.263 0.000 0.680 104 V HN 0.227 nan 8.190 nan 0.000 0.469 105 V N -1.442 118.566 119.914 0.157 0.000 2.951 105 V HA -0.160 3.960 4.120 -0.000 0.000 0.255 105 V C 1.899 178.146 176.094 0.256 0.000 1.088 105 V CA 1.603 63.972 62.300 0.115 0.000 1.109 105 V CB -0.545 31.255 31.823 -0.038 0.000 0.724 105 V HN 0.730 nan 8.190 nan 0.000 0.471 106 Y N 0.953 121.337 120.300 0.140 0.000 2.243 106 Y HA -0.037 4.512 4.550 -0.000 0.000 0.293 106 Y C 2.613 178.582 175.900 0.115 0.000 1.124 106 Y CA 1.420 59.594 58.100 0.125 0.000 1.159 106 Y CB 0.020 38.529 38.460 0.082 0.000 1.008 106 Y HN 0.013 nan 8.280 nan 0.000 0.527 107 R N -0.382 120.254 120.500 0.226 0.000 2.189 107 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 107 R C 0.490 176.774 176.300 -0.026 0.000 1.074 107 R CA 0.610 56.761 56.100 0.086 0.000 0.991 107 R CB -0.175 30.231 30.300 0.176 0.000 0.883 107 R HN 0.237 nan 8.270 nan 0.000 0.457 108 L N 0.401 121.679 121.223 0.091 0.000 2.939 108 L HA 0.197 4.537 4.340 -0.000 0.000 0.239 108 L C 1.339 178.157 176.870 -0.086 0.000 1.325 108 L CA 0.614 55.497 54.840 0.072 0.000 1.170 108 L CB 0.057 42.322 42.059 0.345 0.000 1.538 108 L HN 0.327 nan 8.230 nan 0.000 0.452 109 G N -0.505 108.197 108.800 -0.164 0.000 2.587 109 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.246 109 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.246 109 G C 1.260 176.057 174.900 -0.173 0.000 1.058 109 G CA 0.987 45.940 45.100 -0.246 0.000 0.658 109 G HN 0.386 nan 8.290 nan 0.000 0.538 110 F N 1.687 121.582 119.950 -0.092 0.000 2.158 110 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 110 F C 2.060 177.838 175.800 -0.037 0.000 1.060 110 F CA 1.797 59.770 58.000 -0.046 0.000 1.284 110 F CB -0.358 38.638 39.000 -0.008 0.000 1.035 110 F HN 0.679 nan 8.300 nan 0.000 0.496 111 A N -1.370 121.513 122.820 0.106 0.000 2.485 111 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 111 A C 0.337 177.886 177.584 -0.058 0.000 1.147 111 A CA -0.016 52.064 52.037 0.072 0.000 0.750 111 A CB 1.134 20.242 19.000 0.180 0.000 1.331 111 A HN -0.099 nan 8.150 nan 0.000 0.419 112 V N 0.053 120.001 119.914 0.057 0.000 2.581 112 V HA 0.177 4.296 4.120 -0.000 0.000 0.240 112 V C 1.013 177.315 176.094 0.347 0.000 1.054 112 V CA 2.113 64.463 62.300 0.084 0.000 1.076 112 V CB 0.149 32.035 31.823 0.106 0.000 0.748 112 V HN 1.306 nan 8.190 nan 0.000 0.474 113 S N -0.932 115.013 115.700 0.409 0.000 2.681 113 S HA 0.461 4.931 4.470 -0.000 0.000 0.299 113 S C 0.702 175.540 174.600 0.397 0.000 1.113 113 S CA -0.594 57.867 58.200 0.434 0.000 1.013 113 S CB 1.656 64.974 63.200 0.196 0.000 1.076 113 S HN 0.369 nan 8.310 nan 0.000 0.534 114 R N 0.195 120.651 120.500 -0.073 0.000 2.093 114 R HA 0.131 4.470 4.340 -0.000 0.000 0.224 114 R C 2.321 178.647 176.300 0.043 0.000 1.101 114 R CA 0.881 56.901 56.100 -0.134 0.000 0.979 114 R CB -0.213 29.856 30.300 -0.385 0.000 0.877 114 R HN 0.634 nan 8.270 nan 0.000 0.441 115 R N 0.508 121.036 120.500 0.047 0.000 2.241 115 R HA -0.159 4.180 4.340 -0.000 0.000 0.224 115 R C 2.153 178.516 176.300 0.106 0.000 1.101 115 R CA 1.073 57.220 56.100 0.078 0.000 0.995 115 R CB -0.059 30.288 30.300 0.077 0.000 0.870 115 R HN 0.383 nan 8.270 nan 0.000 0.463 116 Q N 0.270 120.151 119.800 0.134 0.000 2.165 116 Q HA 0.015 4.354 4.340 -0.000 0.000 0.197 116 Q C 1.974 178.073 176.000 0.165 0.000 0.952 116 Q CA 0.841 56.732 55.803 0.145 0.000 0.848 116 Q CB 0.069 28.898 28.738 0.151 0.000 0.931 116 Q HN 0.275 nan 8.270 nan 0.000 0.470 117 A N 1.274 124.218 122.820 0.206 0.000 2.024 117 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 117 A C 2.057 179.732 177.584 0.151 0.000 1.164 117 A CA 1.427 53.591 52.037 0.213 0.000 0.643 117 A CB -0.516 18.676 19.000 0.320 0.000 0.806 117 A HN 0.387 nan 8.150 nan 0.000 0.451 118 R N -0.707 119.870 120.500 0.129 0.000 2.064 118 R HA -0.149 4.191 4.340 -0.000 0.000 0.228 118 R C 2.429 178.788 176.300 0.098 0.000 1.144 118 R CA 1.623 57.782 56.100 0.098 0.000 0.932 118 R CB -0.435 29.916 30.300 0.086 0.000 0.833 118 R HN 0.632 nan 8.270 nan 0.000 0.429 119 Q N 0.402 120.279 119.800 0.128 0.000 2.376 119 Q HA -0.185 4.155 4.340 -0.000 0.000 0.211 119 Q C 1.939 178.087 176.000 0.247 0.000 0.986 119 Q CA 1.166 57.094 55.803 0.207 0.000 0.886 119 Q CB 0.003 28.878 28.738 0.228 0.000 0.927 119 Q HN 0.461 nan 8.270 nan 0.000 0.457 120 L N -0.773 120.551 121.223 0.169 0.000 2.023 120 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 120 L C 2.363 179.293 176.870 0.099 0.000 1.073 120 L CA 0.976 55.916 54.840 0.166 0.000 0.745 120 L CB -0.414 41.742 42.059 0.162 0.000 0.900 120 L HN 0.169 nan 8.230 nan 0.000 0.435 121 V N -1.596 118.353 119.914 0.059 0.000 2.295 121 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 121 V C 2.610 178.697 176.094 -0.011 0.000 1.049 121 V CA 1.382 63.690 62.300 0.012 0.000 1.024 121 V CB -0.916 30.912 31.823 0.008 0.000 0.648 121 V HN 0.396 nan 8.190 nan 0.000 0.447 122 R N -0.330 120.154 120.500 -0.027 0.000 2.120 122 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 122 R C 2.047 178.225 176.300 -0.204 0.000 1.123 122 R CA 1.375 57.410 56.100 -0.108 0.000 0.975 122 R CB -0.744 29.471 30.300 -0.142 0.000 0.866 122 R HN 0.648 nan 8.270 nan 0.000 0.446 123 H N -0.918 118.060 119.070 -0.153 0.000 2.547 123 H HA 0.085 4.641 4.556 -0.000 0.000 0.274 123 H C 0.992 176.121 175.328 -0.332 0.000 1.024 123 H CA 0.793 56.660 56.048 -0.300 0.000 1.155 123 H CB 0.215 29.666 29.762 -0.517 0.000 1.344 123 H HN 0.451 nan 8.280 nan 0.000 0.598 124 G N 0.885 109.640 108.800 -0.076 0.000 2.189 124 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 124 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 124 G C 0.995 175.943 174.900 0.080 0.000 0.975 124 G CA 0.831 45.927 45.100 -0.007 0.000 0.644 124 G HN 0.451 nan 8.290 nan 0.000 0.537 125 H N 0.283 119.387 119.070 0.056 0.000 2.387 125 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 125 H C 2.116 177.438 175.328 -0.009 0.000 1.099 125 H CA 1.368 57.435 56.048 0.032 0.000 1.315 125 H CB -0.149 29.641 29.762 0.047 0.000 1.380 125 H HN 0.498 nan 8.280 nan 0.000 0.513 126 I N -0.031 120.587 120.570 0.080 0.000 3.276 126 I HA 0.263 4.433 4.170 -0.000 0.000 0.306 126 I C 1.236 177.324 176.117 -0.050 0.000 1.060 126 I CA 0.014 61.282 61.300 -0.054 0.000 1.133 126 I CB 0.821 38.736 38.000 -0.141 0.000 1.473 126 I HN 0.173 nan 8.210 nan 0.000 0.649 127 T N 0.794 115.288 114.554 -0.101 0.000 2.700 127 T HA 0.627 4.976 4.350 -0.000 0.000 0.307 127 T C -1.564 173.071 174.700 -0.110 0.000 1.580 127 T CA -0.514 61.540 62.100 -0.075 0.000 0.992 127 T CB 1.112 69.962 68.868 -0.030 0.000 1.577 127 T HN 0.350 nan 8.240 nan 0.000 0.496 128 V N 2.158 122.021 119.914 -0.086 0.000 3.078 128 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 128 V C 0.573 176.646 176.094 -0.035 0.000 1.138 128 V CA -1.336 60.909 62.300 -0.092 0.000 1.007 128 V CB 1.974 33.701 31.823 -0.161 0.000 1.045 128 V HN 1.078 nan 8.190 nan 0.000 0.432 129 N N 2.593 121.281 118.700 -0.019 0.000 2.770 129 N HA -0.297 4.442 4.740 -0.000 0.000 0.269 129 N C 1.072 176.589 175.510 0.010 0.000 0.967 129 N CA 1.185 54.238 53.050 0.005 0.000 0.867 129 N CB -0.529 37.968 38.487 0.016 0.000 0.931 129 N HN 1.369 nan 8.380 nan 0.000 0.579 130 G N -0.031 108.772 108.800 0.006 0.000 4.240 130 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 130 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 130 G C -0.106 174.799 174.900 0.010 0.000 1.712 130 G CA -0.220 44.886 45.100 0.011 0.000 1.374 130 G HN 0.405 nan 8.290 nan 0.000 0.631 131 R N 2.306 122.815 120.500 0.015 0.000 2.537 131 R HA 0.567 4.907 4.340 -0.000 0.000 0.280 131 R C 0.924 177.231 176.300 0.012 0.000 1.058 131 R CA 0.282 56.394 56.100 0.020 0.000 1.057 131 R CB 0.298 30.617 30.300 0.032 0.000 0.973 131 R HN 0.821 nan 8.270 nan 0.000 0.438 132 R N 0.559 121.068 120.500 0.014 0.000 2.637 132 R HA 0.542 4.881 4.340 -0.000 0.000 0.269 132 R C -0.701 175.608 176.300 0.014 0.000 1.089 132 R CA -0.688 55.416 56.100 0.006 0.000 1.177 132 R CB 0.488 30.799 30.300 0.017 0.000 1.091 132 R HN 0.264 nan 8.270 nan 0.000 0.540 133 V N 1.098 121.013 119.914 0.001 0.000 2.655 133 V HA 0.166 4.285 4.120 -0.000 0.000 0.301 133 V C -1.178 174.923 176.094 0.011 0.000 1.082 133 V CA -0.832 61.483 62.300 0.027 0.000 0.899 133 V CB 1.828 33.663 31.823 0.019 0.000 1.014 133 V HN 1.028 nan 8.190 nan 0.000 0.429 134 D N 3.519 123.930 120.400 0.019 0.000 2.722 134 D HA 0.259 4.899 4.640 -0.000 0.000 0.239 134 D C -0.232 176.075 176.300 0.012 0.000 1.249 134 D CA -0.215 53.781 54.000 -0.007 0.000 0.830 134 D CB 0.455 41.233 40.800 -0.038 0.000 1.025 134 D HN 0.175 nan 8.370 nan 0.000 0.486 135 L N 1.015 122.272 121.223 0.057 0.000 2.426 135 L HA 0.371 4.711 4.340 -0.000 0.000 0.255 135 L C -1.615 175.314 176.870 0.100 0.000 1.080 135 L CA -2.424 52.471 54.840 0.091 0.000 0.960 135 L CB 1.284 43.443 42.059 0.167 0.000 1.326 135 L HN -0.165 nan 8.230 nan 0.000 0.441 136 P HA -0.209 nan 4.420 nan 0.000 0.218 136 P C 1.514 178.869 177.300 0.091 0.000 1.154 136 P CA 1.574 64.715 63.100 0.069 0.000 0.872 136 P CB 0.304 32.040 31.700 0.060 0.000 0.790 137 S N -2.714 113.041 115.700 0.090 0.000 2.453 137 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 137 S C 0.903 175.579 174.600 0.127 0.000 1.005 137 S CA -0.165 58.087 58.200 0.086 0.000 0.949 137 S CB -1.628 61.605 63.200 0.056 0.000 0.774 137 S HN 0.230 nan 8.310 nan 0.000 0.510 138 Y N 3.922 124.215 120.300 -0.012 0.000 2.846 138 Y HA -0.015 4.535 4.550 -0.000 0.000 0.352 138 Y C 0.433 176.307 175.900 -0.044 0.000 1.298 138 Y CA -0.667 57.417 58.100 -0.027 0.000 1.634 138 Y CB 0.157 38.599 38.460 -0.029 0.000 1.214 138 Y HN 0.139 nan 8.280 nan 0.000 0.529 139 R N 5.499 126.213 120.500 0.356 0.000 2.316 139 R HA 0.200 4.540 4.340 -0.000 0.000 0.314 139 R C -0.680 175.755 176.300 0.224 0.000 1.069 139 R CA -0.496 55.718 56.100 0.189 0.000 0.959 139 R CB 0.810 31.137 30.300 0.045 0.000 0.987 139 R HN 0.447 nan 8.270 nan 0.000 0.446 140 V N 4.936 124.811 119.914 -0.065 0.000 2.614 140 V HA 0.167 4.286 4.120 -0.000 0.000 0.291 140 V C 1.095 176.939 176.094 -0.416 0.000 1.049 140 V CA -0.153 61.977 62.300 -0.284 0.000 1.038 140 V CB 0.926 32.442 31.823 -0.513 0.000 0.980 140 V HN 0.726 nan 8.190 nan 0.000 0.481 141 R N 4.456 124.811 120.500 -0.241 0.000 2.523 141 R HA 0.443 4.783 4.340 -0.000 0.000 0.229 141 R C -2.464 173.785 176.300 -0.083 0.000 1.265 141 R CA -1.685 54.328 56.100 -0.145 0.000 1.081 141 R CB 0.158 30.454 30.300 -0.007 0.000 1.540 141 R HN 0.449 nan 8.270 nan 0.000 0.560 142 P HA 0.221 nan 4.420 nan 0.000 0.295 142 P C -0.834 176.588 177.300 0.202 0.000 1.354 142 P CA -0.174 63.110 63.100 0.308 0.000 0.814 142 P CB 1.158 33.000 31.700 0.236 0.000 0.935 143 G N 2.016 110.956 108.800 0.232 0.000 2.629 143 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.154 143 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.154 143 G C -1.120 173.845 174.900 0.108 0.000 1.077 143 G CA -0.733 44.454 45.100 0.145 0.000 0.831 143 G HN 0.410 nan 8.290 nan 0.000 0.495 144 D N 0.271 120.745 120.400 0.123 0.000 2.671 144 D HA 0.448 5.088 4.640 -0.000 0.000 0.232 144 D C -0.142 176.195 176.300 0.063 0.000 1.114 144 D CA -0.454 53.583 54.000 0.062 0.000 0.858 144 D CB 1.536 42.337 40.800 0.001 0.000 1.544 144 D HN 0.350 nan 8.370 nan 0.000 0.471 145 E N 0.986 121.203 120.200 0.028 0.000 2.055 145 E HA 0.298 4.648 4.350 -0.000 0.000 0.274 145 E C -0.206 176.391 176.600 -0.006 0.000 0.949 145 E CA -0.496 55.923 56.400 0.031 0.000 0.775 145 E CB 0.996 30.713 29.700 0.029 0.000 1.097 145 E HN 0.214 nan 8.360 nan 0.000 0.404 146 I N 3.413 123.984 120.570 0.002 0.000 2.261 146 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 146 I C 0.700 176.749 176.117 -0.112 0.000 1.113 146 I CA 0.022 61.260 61.300 -0.104 0.000 1.377 146 I CB -0.138 37.774 38.000 -0.147 0.000 1.530 146 I HN 0.433 nan 8.210 nan 0.000 0.607 147 A N 2.937 125.734 122.820 -0.038 0.000 2.262 147 A HA 0.655 4.975 4.320 -0.000 0.000 0.273 147 A C 0.577 178.144 177.584 -0.028 0.000 1.202 147 A CA -0.250 51.809 52.037 0.037 0.000 0.811 147 A CB 0.348 19.372 19.000 0.040 0.000 1.159 147 A HN 0.222 nan 8.150 nan 0.000 0.505 148 V N -1.515 118.446 119.914 0.077 0.000 3.406 148 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 148 V C 0.786 176.901 176.094 0.034 0.000 1.136 148 V CA -0.146 62.185 62.300 0.052 0.000 1.011 148 V CB 1.315 33.214 31.823 0.126 0.000 1.221 148 V HN 1.192 nan 8.190 nan 0.000 0.454 149 A N -0.027 122.814 122.820 0.034 0.000 2.306 149 A HA 0.572 4.892 4.320 -0.000 0.000 0.330 149 A C 1.069 178.666 177.584 0.021 0.000 1.146 149 A CA -0.335 51.721 52.037 0.033 0.000 0.827 149 A CB 0.747 19.780 19.000 0.056 0.000 1.178 149 A HN 0.891 nan 8.150 nan 0.000 0.490 150 E N 1.969 122.181 120.200 0.021 0.000 2.033 150 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 150 E C 1.339 177.942 176.600 0.005 0.000 1.011 150 E CA 1.873 58.281 56.400 0.013 0.000 0.815 150 E CB -0.534 29.175 29.700 0.015 0.000 0.755 150 E HN 0.750 nan 8.360 nan 0.000 0.451 151 K N 0.614 121.022 120.400 0.014 0.000 2.519 151 K HA -0.016 4.304 4.320 -0.000 0.000 0.196 151 K C 1.370 177.950 176.600 -0.033 0.000 1.041 151 K CA 1.034 57.325 56.287 0.007 0.000 0.954 151 K CB 0.133 32.653 32.500 0.034 0.000 0.774 151 K HN 0.065 nan 8.250 nan 0.000 0.480 152 S N -0.419 115.252 115.700 -0.049 0.000 2.524 152 S HA 0.145 4.615 4.470 -0.000 0.000 0.222 152 S C 1.197 175.739 174.600 -0.097 0.000 1.040 152 S CA -0.369 57.742 58.200 -0.147 0.000 0.915 152 S CB 0.291 63.403 63.200 -0.146 0.000 0.831 152 S HN 0.300 nan 8.310 nan 0.000 0.492 153 R N 2.425 122.903 120.500 -0.037 0.000 2.159 153 R HA 0.045 4.385 4.340 -0.000 0.000 0.237 153 R C 0.316 176.598 176.300 -0.031 0.000 1.131 153 R CA 1.049 57.139 56.100 -0.016 0.000 0.982 153 R CB -0.280 30.019 30.300 -0.001 0.000 0.868 153 R HN 0.293 nan 8.270 nan 0.000 0.453 154 N N 0.624 119.298 118.700 -0.044 0.000 2.295 154 N HA 0.087 4.827 4.740 -0.000 0.000 0.221 154 N C -0.388 175.092 175.510 -0.051 0.000 1.129 154 N CA 0.312 53.339 53.050 -0.039 0.000 0.836 154 N CB 0.448 38.916 38.487 -0.030 0.000 1.040 154 N HN 0.152 nan 8.380 nan 0.000 0.494 155 L N 0.623 121.805 121.223 -0.069 0.000 2.307 155 L HA 0.246 4.586 4.340 -0.000 0.000 0.282 155 L C 1.362 178.205 176.870 -0.046 0.000 1.051 155 L CA -0.475 54.320 54.840 -0.074 0.000 0.804 155 L CB 1.481 43.462 42.059 -0.129 0.000 1.197 155 L HN 0.001 nan 8.230 nan 0.000 0.431 156 E N 1.655 121.834 120.200 -0.035 0.000 2.267 156 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 156 E C 1.398 177.988 176.600 -0.018 0.000 0.998 156 E CA 0.859 57.245 56.400 -0.023 0.000 0.830 156 E CB 0.183 29.873 29.700 -0.017 0.000 0.751 156 E HN 0.464 nan 8.360 nan 0.000 0.491 157 L N 0.370 121.582 121.223 -0.018 0.000 2.221 157 L HA 0.033 4.373 4.340 -0.000 0.000 0.202 157 L C 1.898 178.769 176.870 0.002 0.000 1.074 157 L CA 0.892 55.730 54.840 -0.003 0.000 0.795 157 L CB -0.120 41.944 42.059 0.009 0.000 0.960 157 L HN 0.097 nan 8.230 nan 0.000 0.458 158 I N -0.138 120.427 120.570 -0.009 0.000 2.361 158 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 158 I C 2.512 178.626 176.117 -0.005 0.000 1.133 158 I CA 1.095 62.401 61.300 0.010 0.000 1.413 158 I CB -0.619 37.379 38.000 -0.003 0.000 1.073 158 I HN 0.353 nan 8.210 nan 0.000 0.424 159 R N 0.224 120.712 120.500 -0.020 0.000 2.055 159 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 159 R C 1.982 178.261 176.300 -0.034 0.000 1.143 159 R CA 1.053 57.135 56.100 -0.030 0.000 0.945 159 R CB -0.774 29.509 30.300 -0.029 0.000 0.841 159 R HN 0.497 nan 8.270 nan 0.000 0.429 160 Q N 0.508 120.292 119.800 -0.026 0.000 2.308 160 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 160 Q C 1.331 177.311 176.000 -0.033 0.000 0.985 160 Q CA 1.143 56.930 55.803 -0.026 0.000 0.881 160 Q CB -0.058 28.671 28.738 -0.015 0.000 0.917 160 Q HN 0.338 nan 8.270 nan 0.000 0.443 161 N N -0.136 118.546 118.700 -0.031 0.000 2.415 161 N HA 0.028 4.768 4.740 -0.000 0.000 0.174 161 N C 1.429 176.889 175.510 -0.084 0.000 1.048 161 N CA 0.437 53.460 53.050 -0.044 0.000 0.895 161 N CB 0.138 38.617 38.487 -0.014 0.000 1.036 161 N HN 0.194 nan 8.380 nan 0.000 0.449 162 L N 0.864 122.039 121.223 -0.080 0.000 2.465 162 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 162 L C 2.098 178.905 176.870 -0.106 0.000 1.145 162 L CA 0.637 55.407 54.840 -0.116 0.000 0.834 162 L CB 0.051 42.056 42.059 -0.090 0.000 0.944 162 L HN 0.088 nan 8.230 nan 0.000 0.451 163 E N 0.678 120.828 120.200 -0.083 0.000 2.013 163 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 163 E C 2.074 178.622 176.600 -0.087 0.000 0.973 163 E CA 1.310 57.665 56.400 -0.075 0.000 0.842 163 E CB -0.276 29.390 29.700 -0.057 0.000 0.801 163 E HN 0.195 nan 8.360 nan 0.000 0.476 164 A N 0.648 123.416 122.820 -0.086 0.000 2.194 164 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 164 A C 2.029 179.544 177.584 -0.115 0.000 1.162 164 A CA 1.461 53.441 52.037 -0.096 0.000 0.674 164 A CB -0.631 18.309 19.000 -0.100 0.000 0.789 164 A HN 0.366 nan 8.150 nan 0.000 0.470 165 M N -0.085 119.438 119.600 -0.128 0.000 2.394 165 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 165 M C 0.363 176.577 176.300 -0.145 0.000 1.073 165 M CA 0.772 55.979 55.300 -0.154 0.000 1.111 165 M CB -0.789 31.695 32.600 -0.195 0.000 1.401 165 M HN 0.268 nan 8.290 nan 0.000 0.448 166 K N 0.754 121.081 120.400 -0.122 0.000 2.405 166 K HA 0.130 4.450 4.320 -0.000 0.000 0.276 166 K C 1.157 177.697 176.600 -0.100 0.000 1.099 166 K CA 0.609 56.832 56.287 -0.107 0.000 1.120 166 K CB -0.234 32.214 32.500 -0.087 0.000 0.877 166 K HN 0.492 nan 8.250 nan 0.000 0.472 167 G N 3.336 112.076 108.800 -0.101 0.000 2.729 167 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 167 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 167 G C 0.225 175.065 174.900 -0.101 0.000 1.252 167 G CA -0.354 44.691 45.100 -0.091 0.000 0.751 167 G HN 0.603 nan 8.290 nan 0.000 0.527 168 R N 1.853 122.287 120.500 -0.110 0.000 2.547 168 R HA 0.153 4.493 4.340 -0.000 0.000 0.269 168 R C 0.522 176.747 176.300 -0.125 0.000 0.968 168 R CA 0.910 56.940 56.100 -0.118 0.000 1.101 168 R CB 0.196 30.416 30.300 -0.133 0.000 0.898 168 R HN 0.452 nan 8.270 nan 0.000 0.416 169 K N 1.391 121.720 120.400 -0.117 0.000 2.154 169 K HA 0.363 4.683 4.320 -0.000 0.000 0.264 169 K C -0.424 176.086 176.600 -0.150 0.000 1.008 169 K CA -0.503 55.710 56.287 -0.123 0.000 0.937 169 K CB 1.620 34.058 32.500 -0.103 0.000 1.002 169 K HN 0.189 nan 8.250 nan 0.000 0.469 170 V N 0.344 120.150 119.914 -0.180 0.000 3.130 170 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 170 V C -0.240 175.656 176.094 -0.329 0.000 1.158 170 V CA -0.579 61.576 62.300 -0.243 0.000 1.029 170 V CB 2.002 33.672 31.823 -0.255 0.000 1.057 170 V HN 0.949 nan 8.190 nan 0.000 0.436 171 G N 3.984 112.477 108.800 -0.512 0.000 2.497 171 G HA2 0.062 4.022 3.960 -0.000 0.000 0.228 171 G HA3 0.062 4.022 3.960 -0.000 0.000 0.228 171 G C -1.781 172.735 174.900 -0.639 0.000 1.190 171 G CA 0.142 44.750 45.100 -0.820 0.000 0.857 171 G HN 0.700 nan 8.290 nan 0.000 0.526 172 P HA -0.073 nan 4.420 nan 0.000 0.221 172 P C 1.055 178.326 177.300 -0.048 0.000 1.145 172 P CA 1.428 64.474 63.100 -0.090 0.000 0.795 172 P CB 0.061 31.813 31.700 0.086 0.000 0.775 173 W N -0.719 120.496 121.300 -0.142 0.000 3.305 173 W HA 0.502 5.162 4.660 -0.000 0.000 0.392 173 W C -0.727 175.607 176.519 -0.308 0.000 1.121 173 W CA -0.439 56.759 57.345 -0.245 0.000 1.909 173 W CB -0.761 28.507 29.460 -0.320 0.000 1.065 173 W HN -0.264 nan 8.180 nan 0.000 0.714 174 L N 2.338 123.275 121.223 -0.477 0.000 2.424 174 L HA 0.647 4.986 4.340 -0.000 0.000 0.258 174 L C -0.271 176.467 176.870 -0.220 0.000 0.995 174 L CA -1.292 53.317 54.840 -0.385 0.000 0.821 174 L CB 2.340 44.078 42.059 -0.535 0.000 1.383 174 L HN -0.008 nan 8.230 nan 0.000 0.410 175 S N 1.929 117.555 115.700 -0.123 0.000 2.677 175 S HA 0.704 5.174 4.470 -0.000 0.000 0.283 175 S C -1.362 173.205 174.600 -0.055 0.000 1.159 175 S CA -0.625 57.524 58.200 -0.084 0.000 1.001 175 S CB 1.907 65.077 63.200 -0.050 0.000 1.032 175 S HN 0.495 nan 8.310 nan 0.000 0.487 176 L N 2.616 123.791 121.223 -0.080 0.000 2.319 176 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 176 L C -0.704 176.119 176.870 -0.079 0.000 1.005 176 L CA -0.199 54.592 54.840 -0.083 0.000 0.828 176 L CB 1.508 43.477 42.059 -0.150 0.000 1.227 176 L HN 0.897 nan 8.230 nan 0.000 0.415 177 D N 3.424 123.793 120.400 -0.052 0.000 2.522 177 D HA 0.165 4.805 4.640 -0.000 0.000 0.218 177 D C 1.113 177.372 176.300 -0.068 0.000 1.149 177 D CA -0.178 53.793 54.000 -0.048 0.000 0.981 177 D CB 0.577 41.365 40.800 -0.021 0.000 1.041 177 D HN 0.440 nan 8.370 nan 0.000 0.518 178 V N 2.818 122.673 119.914 -0.099 0.000 2.439 178 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 178 V C 2.105 178.145 176.094 -0.090 0.000 1.074 178 V CA 1.776 64.000 62.300 -0.127 0.000 1.076 178 V CB -0.711 31.034 31.823 -0.130 0.000 0.664 178 V HN 0.582 nan 8.190 nan 0.000 0.461 179 E N 1.023 121.186 120.200 -0.062 0.000 2.023 179 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 179 E C 2.247 178.829 176.600 -0.030 0.000 1.003 179 E CA 1.451 57.825 56.400 -0.044 0.000 0.809 179 E CB -0.548 29.131 29.700 -0.034 0.000 0.755 179 E HN 0.645 nan 8.360 nan 0.000 0.449 180 G N 1.643 110.432 108.800 -0.018 0.000 2.956 180 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.207 180 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.207 180 G C 0.824 175.736 174.900 0.021 0.000 1.162 180 G CA 0.340 45.442 45.100 0.003 0.000 0.796 180 G HN 0.390 nan 8.290 nan 0.000 0.527 181 M N -0.275 119.321 119.600 -0.007 0.000 2.217 181 M HA -0.204 4.276 4.480 -0.000 0.000 0.187 181 M C -0.673 175.725 176.300 0.164 0.000 0.642 181 M CA 1.262 56.564 55.300 0.003 0.000 0.450 181 M CB -2.001 30.615 32.600 0.027 0.000 1.039 181 M HN 0.377 nan 8.290 nan 0.000 0.916 182 K N 0.397 120.885 120.400 0.146 0.000 2.695 182 K HA 0.729 5.048 4.320 -0.000 0.000 0.255 182 K C -0.361 176.366 176.600 0.212 0.000 1.016 182 K CA -0.304 56.128 56.287 0.243 0.000 0.928 182 K CB 1.574 34.149 32.500 0.125 0.000 1.235 182 K HN 0.371 nan 8.250 nan 0.000 0.467 183 G N 2.648 111.673 108.800 0.375 0.000 2.412 183 G HA2 0.435 4.395 3.960 -0.000 0.000 0.318 183 G HA3 0.435 4.395 3.960 -0.000 0.000 0.318 183 G C -0.943 174.060 174.900 0.171 0.000 1.146 183 G CA -0.680 44.562 45.100 0.236 0.000 0.882 183 G HN 0.479 nan 8.290 nan 0.000 0.501 184 K N -0.577 119.895 120.400 0.119 0.000 2.258 184 K HA 0.512 4.832 4.320 -0.000 0.000 0.236 184 K C -1.619 175.089 176.600 0.180 0.000 1.008 184 K CA -0.704 55.661 56.287 0.130 0.000 0.869 184 K CB 2.312 34.865 32.500 0.087 0.000 1.171 184 K HN 0.370 nan 8.250 nan 0.000 0.447 185 F N 2.497 122.485 119.950 0.064 0.000 2.434 185 F HA 0.255 4.782 4.527 -0.000 0.000 0.355 185 F C 0.310 176.179 175.800 0.115 0.000 1.115 185 F CA -0.603 57.462 58.000 0.109 0.000 1.010 185 F CB 0.441 39.511 39.000 0.118 0.000 1.234 185 F HN 0.409 nan 8.300 nan 0.000 0.439 186 L N 4.568 125.716 121.223 -0.124 0.000 2.007 186 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 186 L C 0.978 177.857 176.870 0.015 0.000 1.073 186 L CA 0.942 55.767 54.840 -0.025 0.000 0.744 186 L CB -0.299 41.734 42.059 -0.042 0.000 0.898 186 L HN 0.605 nan 8.230 nan 0.000 0.435 187 R N -1.184 119.247 120.500 -0.116 0.000 2.781 187 R HA 0.428 4.768 4.340 -0.000 0.000 0.268 187 R C -1.321 174.966 176.300 -0.023 0.000 1.047 187 R CA -0.934 55.178 56.100 0.020 0.000 0.925 187 R CB 0.977 31.294 30.300 0.028 0.000 1.246 187 R HN -0.139 nan 8.270 nan 0.000 0.456 188 L N 2.964 124.240 121.223 0.088 0.000 2.369 188 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 188 L C -1.737 175.032 176.870 -0.169 0.000 1.108 188 L CA -1.899 52.952 54.840 0.019 0.000 0.852 188 L CB 0.814 42.899 42.059 0.044 0.000 1.169 188 L HN 0.490 nan 8.230 nan 0.000 0.452 189 P HA -0.039 nan 4.420 nan 0.000 0.266 189 P C -0.990 176.123 177.300 -0.310 0.000 1.193 189 P CA -0.149 62.584 63.100 -0.611 0.000 0.770 189 P CB 0.731 31.680 31.700 -1.252 0.000 0.836 190 D N 0.912 121.187 120.400 -0.209 0.000 2.168 190 D HA 0.147 4.787 4.640 -0.000 0.000 0.246 190 D C 1.290 177.521 176.300 -0.114 0.000 1.050 190 D CA -0.676 53.254 54.000 -0.118 0.000 0.857 190 D CB 1.030 41.800 40.800 -0.051 0.000 1.169 190 D HN 0.062 nan 8.370 nan 0.000 0.453 191 R N 2.614 123.062 120.500 -0.087 0.000 2.261 191 R HA -0.324 4.016 4.340 -0.000 0.000 0.252 191 R C 1.266 177.543 176.300 -0.038 0.000 1.116 191 R CA 2.668 58.729 56.100 -0.064 0.000 0.942 191 R CB -0.654 29.625 30.300 -0.034 0.000 0.932 191 R HN 0.605 nan 8.270 nan 0.000 0.441 192 E N 0.428 120.621 120.200 -0.012 0.000 2.058 192 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 192 E C 1.812 178.442 176.600 0.050 0.000 0.997 192 E CA 1.657 58.069 56.400 0.018 0.000 0.801 192 E CB -0.389 29.325 29.700 0.023 0.000 0.746 192 E HN 0.480 nan 8.360 nan 0.000 0.450 193 D N 0.109 120.545 120.400 0.059 0.000 2.220 193 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 193 D C 0.203 176.655 176.300 0.253 0.000 1.001 193 D CA 0.867 54.982 54.000 0.192 0.000 0.875 193 D CB -0.050 40.853 40.800 0.173 0.000 0.921 193 D HN 0.115 nan 8.370 nan 0.000 0.454 194 L N 0.356 121.610 121.223 0.052 0.000 2.292 194 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 194 L C 0.311 177.232 176.870 0.086 0.000 1.065 194 L CA -0.519 54.365 54.840 0.075 0.000 0.806 194 L CB 1.046 43.078 42.059 -0.045 0.000 1.175 194 L HN -0.201 nan 8.230 nan 0.000 0.431 195 A N 5.658 128.545 122.820 0.112 0.000 2.483 195 A HA 0.743 5.063 4.320 -0.000 0.000 0.308 195 A C -0.766 176.861 177.584 0.072 0.000 1.291 195 A CA -0.339 51.745 52.037 0.078 0.000 0.774 195 A CB 0.514 19.557 19.000 0.073 0.000 1.134 195 A HN 0.518 nan 8.150 nan 0.000 0.471 196 L N 2.709 123.969 121.223 0.061 0.000 2.371 196 L HA 0.634 4.974 4.340 -0.000 0.000 0.262 196 L C -1.847 175.054 176.870 0.052 0.000 1.006 196 L CA -1.444 53.432 54.840 0.061 0.000 0.818 196 L CB 1.430 43.533 42.059 0.073 0.000 1.354 196 L HN 0.404 nan 8.230 nan 0.000 0.415 197 P HA 0.141 nan 4.420 nan 0.000 0.254 197 P C -0.712 176.610 177.300 0.036 0.000 1.631 197 P CA 0.227 63.351 63.100 0.040 0.000 0.861 197 P CB 0.170 31.893 31.700 0.038 0.000 1.663 198 V N 1.249 121.188 119.914 0.043 0.000 2.623 198 V HA 0.208 4.328 4.120 -0.000 0.000 0.304 198 V C -0.095 176.028 176.094 0.048 0.000 1.054 198 V CA -0.807 61.520 62.300 0.046 0.000 0.882 198 V CB 2.205 34.068 31.823 0.068 0.000 1.002 198 V HN 0.063 nan 8.190 nan 0.000 0.424 199 N N 4.264 122.990 118.700 0.043 0.000 2.448 199 N HA 0.060 4.800 4.740 -0.000 0.000 0.250 199 N C 1.448 176.997 175.510 0.065 0.000 1.136 199 N CA -0.145 52.933 53.050 0.046 0.000 0.953 199 N CB 1.018 39.528 38.487 0.037 0.000 1.251 199 N HN 0.806 nan 8.380 nan 0.000 0.502 200 E N 3.336 123.580 120.200 0.073 0.000 2.147 200 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 200 E C 0.681 177.346 176.600 0.109 0.000 1.005 200 E CA 1.241 57.706 56.400 0.107 0.000 0.810 200 E CB -0.169 29.584 29.700 0.089 0.000 0.736 200 E HN 0.570 nan 8.360 nan 0.000 0.460 201 Q N 0.840 120.686 119.800 0.077 0.000 2.047 201 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 201 Q C 2.625 178.682 176.000 0.094 0.000 1.005 201 Q CA 1.666 57.514 55.803 0.075 0.000 0.866 201 Q CB -0.535 28.236 28.738 0.056 0.000 0.938 201 Q HN 0.441 nan 8.270 nan 0.000 0.414 202 L N 0.008 121.281 121.223 0.082 0.000 2.127 202 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 202 L C 2.530 179.461 176.870 0.102 0.000 1.089 202 L CA 0.884 55.773 54.840 0.081 0.000 0.757 202 L CB -0.734 41.354 42.059 0.048 0.000 0.899 202 L HN 0.091 nan 8.230 nan 0.000 0.434 203 V N 0.180 120.164 119.914 0.117 0.000 2.237 203 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 203 V C 2.495 178.721 176.094 0.219 0.000 1.046 203 V CA 1.469 63.849 62.300 0.133 0.000 1.007 203 V CB -0.234 31.756 31.823 0.279 0.000 0.638 203 V HN 0.241 nan 8.190 nan 0.000 0.445 204 I N 0.081 120.832 120.570 0.302 0.000 2.290 204 I HA -0.307 3.863 4.170 -0.000 0.000 0.253 204 I C 2.443 178.745 176.117 0.308 0.000 1.112 204 I CA 1.879 63.419 61.300 0.399 0.000 1.377 204 I CB -1.226 36.882 38.000 0.179 0.000 1.060 204 I HN 0.536 nan 8.210 nan 0.000 0.428 205 E N -0.126 120.190 120.200 0.194 0.000 2.046 205 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 205 E C 2.142 178.830 176.600 0.147 0.000 0.982 205 E CA 0.769 57.259 56.400 0.149 0.000 0.800 205 E CB -0.286 29.485 29.700 0.119 0.000 0.756 205 E HN 0.389 nan 8.360 nan 0.000 0.449 206 F N 0.490 120.428 119.950 -0.019 0.000 2.236 206 F HA -0.245 4.282 4.527 -0.000 0.000 0.302 206 F C 1.431 177.264 175.800 0.054 0.000 1.073 206 F CA 1.453 59.426 58.000 -0.046 0.000 1.336 206 F CB -0.032 38.843 39.000 -0.208 0.000 1.040 206 F HN 0.072 nan 8.300 nan 0.000 0.507 207 Y N -1.671 118.593 120.300 -0.059 0.000 2.466 207 Y HA 0.059 4.609 4.550 -0.000 0.000 0.272 207 Y C 1.937 177.716 175.900 -0.201 0.000 1.169 207 Y CA -0.075 57.845 58.100 -0.301 0.000 1.285 207 Y CB 0.095 38.077 38.460 -0.797 0.000 1.078 207 Y HN -0.095 nan 8.280 nan 0.000 0.523 208 S N 0.191 115.925 115.700 0.057 0.000 2.605 208 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 208 S C 0.875 175.458 174.600 -0.029 0.000 0.958 208 S CA -0.350 57.866 58.200 0.026 0.000 0.919 208 S CB -0.314 62.922 63.200 0.060 0.000 0.780 208 S HN 0.342 nan 8.310 nan 0.000 0.507 209 R N 0.000 120.448 120.500 -0.086 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.020 56.100 -0.133 0.000 0.921 209 R CB 0.000 30.160 30.300 -0.233 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535