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 2vqf_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 0.000 174.936 174.900 0.060 0.000 0.946 2 G CA 0.000 45.132 45.100 0.053 0.000 0.502 3 R N -1.172 119.374 120.500 0.077 0.000 2.654 3 R HA -0.320 4.020 4.340 0.000 0.000 0.301 3 R C 0.367 176.745 176.300 0.130 0.000 1.322 3 R CA 0.752 56.910 56.100 0.097 0.000 1.257 3 R CB -0.908 29.436 30.300 0.072 0.000 2.918 3 R HN 1.351 nan 8.270 nan 0.000 0.317 4 Y N 2.927 123.234 120.300 0.012 0.000 2.009 4 Y HA -0.092 4.458 4.550 0.000 0.000 0.260 4 Y C 1.402 177.306 175.900 0.007 0.000 1.118 4 Y CA 2.176 60.279 58.100 0.005 0.000 1.087 4 Y CB 0.141 38.597 38.460 -0.007 0.000 0.970 4 Y HN 0.609 nan 8.280 nan 0.000 0.481 5 I N 0.458 120.798 120.570 -0.383 0.000 6.847 5 I HA -0.068 4.102 4.170 0.000 0.000 0.126 5 I C 0.055 175.715 176.117 -0.762 0.000 1.831 5 I CA 1.162 62.204 61.300 -0.430 0.000 2.038 5 I CB -1.996 35.885 38.000 -0.198 0.000 3.553 5 I HN 0.731 nan 8.210 nan 0.000 0.169 6 G N 4.568 112.812 108.800 -0.927 0.000 2.342 6 G HA2 0.598 4.558 3.960 0.000 0.000 0.297 6 G HA3 0.598 4.558 3.960 0.000 0.000 0.297 6 G C -3.310 171.454 174.900 -0.227 0.000 1.313 6 G CA -0.722 43.980 45.100 -0.663 0.000 0.830 6 G HN 0.061 nan 8.290 nan 0.000 0.506 7 P HA 0.165 nan 4.420 nan 0.000 0.258 7 P C 1.167 178.613 177.300 0.243 0.000 1.187 7 P CA 0.181 63.344 63.100 0.105 0.000 0.767 7 P CB 0.943 32.694 31.700 0.085 0.000 0.770 8 V N 1.033 121.045 119.914 0.164 0.000 3.174 8 V HA -0.056 4.064 4.120 0.000 0.000 0.254 8 V C 1.668 177.779 176.094 0.029 0.000 1.120 8 V CA 0.905 63.290 62.300 0.142 0.000 1.114 8 V CB -0.849 31.041 31.823 0.112 0.000 0.756 8 V HN 0.424 nan 8.190 nan 0.000 0.467 9 C N 1.858 121.163 119.300 0.009 0.000 2.446 9 C HA 0.005 4.465 4.460 0.000 0.000 0.279 9 C C 2.986 177.944 174.990 -0.054 0.000 1.366 9 C CA 1.267 60.262 59.018 -0.039 0.000 1.763 9 C CB -1.179 26.536 27.740 -0.040 0.000 1.929 9 C HN 0.744 nan 8.230 nan 0.000 0.509 10 R N 1.003 121.487 120.500 -0.025 0.000 2.189 10 R HA -0.040 4.300 4.340 0.000 0.000 0.223 10 R C 1.687 177.951 176.300 -0.061 0.000 1.092 10 R CA 1.364 57.444 56.100 -0.034 0.000 0.989 10 R CB -0.571 29.731 30.300 0.003 0.000 0.876 10 R HN 0.420 nan 8.270 nan 0.000 0.457 11 L N 0.356 121.533 121.223 -0.077 0.000 2.131 11 L HA -0.086 4.254 4.340 0.000 0.000 0.206 11 L C 2.591 179.388 176.870 -0.122 0.000 1.087 11 L CA 0.733 55.498 54.840 -0.123 0.000 0.767 11 L CB -0.476 41.486 42.059 -0.162 0.000 0.917 11 L HN 0.274 nan 8.230 nan 0.000 0.441 12 C N 0.018 119.246 119.300 -0.119 0.000 2.432 12 C HA -0.108 4.352 4.460 0.000 0.000 0.277 12 C C 2.917 177.834 174.990 -0.122 0.000 1.249 12 C CA 0.512 59.447 59.018 -0.139 0.000 1.725 12 C CB -0.903 26.741 27.740 -0.161 0.000 2.028 12 C HN 0.428 nan 8.230 nan 0.000 0.477 13 R N 0.571 121.004 120.500 -0.111 0.000 2.127 13 R HA -0.139 4.201 4.340 0.000 0.000 0.238 13 R C 2.273 178.535 176.300 -0.064 0.000 1.134 13 R CA 1.304 57.344 56.100 -0.100 0.000 0.975 13 R CB -0.381 29.851 30.300 -0.114 0.000 0.865 13 R HN 0.426 nan 8.270 nan 0.000 0.447 14 R N 1.474 121.933 120.500 -0.068 0.000 2.075 14 R HA -0.063 4.277 4.340 0.000 0.000 0.226 14 R C 1.269 177.526 176.300 -0.072 0.000 1.114 14 R CA 1.475 57.540 56.100 -0.058 0.000 0.972 14 R CB -0.109 30.149 30.300 -0.071 0.000 0.869 14 R HN -0.037 nan 8.270 nan 0.000 0.437 15 E N -0.593 119.550 120.200 -0.094 0.000 2.502 15 E HA 0.198 4.548 4.350 0.000 0.000 0.194 15 E C 0.871 177.420 176.600 -0.084 0.000 1.062 15 E CA 0.790 57.130 56.400 -0.100 0.000 0.867 15 E CB 0.136 29.764 29.700 -0.121 0.000 0.888 15 E HN 0.545 nan 8.360 nan 0.000 0.510 16 G N -0.232 108.524 108.800 -0.074 0.000 2.205 16 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 16 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 16 G C 0.416 175.270 174.900 -0.077 0.000 0.977 16 G CA 0.849 45.912 45.100 -0.062 0.000 0.652 16 G HN 0.237 nan 8.290 nan 0.000 0.539 17 V N -0.005 119.850 119.914 -0.099 0.000 2.881 17 V HA 0.546 4.666 4.120 0.000 0.000 0.316 17 V C 0.647 176.639 176.094 -0.171 0.000 1.070 17 V CA -0.867 61.364 62.300 -0.114 0.000 0.976 17 V CB 1.948 33.712 31.823 -0.099 0.000 1.038 17 V HN 0.297 nan 8.190 nan 0.000 0.446 18 K N 2.909 123.177 120.400 -0.219 0.000 2.316 18 K HA 0.519 4.839 4.320 0.000 0.000 0.289 18 K C -1.290 174.994 176.600 -0.527 0.000 1.070 18 K CA -0.250 55.806 56.287 -0.383 0.000 0.928 18 K CB 0.262 32.505 32.500 -0.428 0.000 1.039 18 K HN 0.496 nan 8.250 nan 0.000 0.480 19 L N 4.594 125.517 121.223 -0.499 0.000 2.334 19 L HA 0.352 4.692 4.340 0.000 0.000 0.273 19 L C -0.806 175.749 176.870 -0.526 0.000 1.013 19 L CA -1.082 53.515 54.840 -0.404 0.000 0.816 19 L CB 1.287 43.216 42.059 -0.216 0.000 1.278 19 L HN 0.597 nan 8.230 nan 0.000 0.431 20 Y N 2.823 123.079 120.300 -0.073 0.000 2.850 20 Y HA 0.326 4.876 4.550 0.000 0.000 0.360 20 Y C 0.708 176.596 175.900 -0.020 0.000 1.174 20 Y CA -0.374 57.712 58.100 -0.025 0.000 1.373 20 Y CB 0.131 38.613 38.460 0.037 0.000 1.487 20 Y HN 0.430 nan 8.280 nan 0.000 0.553 21 L N 0.864 122.113 121.223 0.043 0.000 2.660 21 L HA 0.125 4.465 4.340 0.000 0.000 0.238 21 L C 1.198 178.114 176.870 0.077 0.000 1.161 21 L CA 0.869 55.728 54.840 0.032 0.000 0.937 21 L CB -0.031 42.033 42.059 0.008 0.000 1.122 21 L HN 0.411 nan 8.230 nan 0.000 0.435 22 K N -1.284 119.197 120.400 0.135 0.000 2.558 22 K HA 0.252 4.572 4.320 0.000 0.000 0.215 22 K C 1.193 177.910 176.600 0.194 0.000 1.298 22 K CA 0.376 56.748 56.287 0.141 0.000 1.008 22 K CB 1.498 34.065 32.500 0.111 0.000 1.073 22 K HN 0.201 nan 8.250 nan 0.000 0.606 23 G N 2.473 111.448 108.800 0.292 0.000 2.675 23 G HA2 -0.402 3.558 3.960 0.000 0.000 0.312 23 G HA3 -0.402 3.558 3.960 0.000 0.000 0.312 23 G C 0.144 175.232 174.900 0.314 0.000 1.186 23 G CA 0.588 45.871 45.100 0.304 0.000 0.965 23 G HN 0.381 nan 8.290 nan 0.000 0.548 24 E N 1.106 121.391 120.200 0.142 0.000 2.416 24 E HA 0.303 4.653 4.350 0.000 0.000 0.254 24 E C 1.431 178.150 176.600 0.198 0.000 1.241 24 E CA 0.584 57.053 56.400 0.115 0.000 0.969 24 E CB 0.343 30.062 29.700 0.031 0.000 0.999 24 E HN 0.924 nan 8.360 nan 0.000 0.481 25 R N -0.203 120.401 120.500 0.174 0.000 3.594 25 R HA -0.266 4.074 4.340 0.000 0.000 0.317 25 R C 1.477 177.882 176.300 0.175 0.000 0.681 25 R CA 1.776 57.961 56.100 0.142 0.000 1.656 25 R CB -2.217 28.142 30.300 0.098 0.000 1.720 25 R HN 0.668 nan 8.270 nan 0.000 0.480 26 C N 0.231 119.695 119.300 0.273 0.000 2.481 26 C HA 0.087 4.547 4.460 0.000 0.000 0.275 26 C C 1.790 176.887 174.990 0.179 0.000 1.419 26 C CA 0.790 59.943 59.018 0.223 0.000 1.773 26 C CB -0.924 27.041 27.740 0.374 0.000 1.862 26 C HN 0.552 nan 8.230 nan 0.000 0.530 27 Y N 1.053 121.441 120.300 0.146 0.000 2.441 27 Y HA 0.103 4.653 4.550 0.000 0.000 0.288 27 Y C 1.922 177.860 175.900 0.064 0.000 1.118 27 Y CA 0.676 58.840 58.100 0.108 0.000 1.215 27 Y CB -0.844 37.648 38.460 0.053 0.000 1.118 27 Y HN 0.174 nan 8.280 nan 0.000 0.547 28 S N 3.265 119.098 115.700 0.220 0.000 2.573 28 S HA 0.029 4.499 4.470 0.000 0.000 0.277 28 S C -1.573 173.075 174.600 0.078 0.000 1.346 28 S CA -0.997 57.275 58.200 0.120 0.000 1.034 28 S CB 0.876 64.131 63.200 0.091 0.000 0.879 28 S HN 0.126 nan 8.310 nan 0.000 0.528 29 P HA 0.068 nan 4.420 nan 0.000 0.247 29 P C 0.494 177.806 177.300 0.020 0.000 1.225 29 P CA 0.503 63.621 63.100 0.030 0.000 0.768 29 P CB 0.029 31.744 31.700 0.026 0.000 1.020 30 K N -0.578 119.839 120.400 0.028 0.000 2.444 30 K HA 0.034 4.354 4.320 0.000 0.000 0.193 30 K C 0.584 177.191 176.600 0.011 0.000 1.024 30 K CA -0.250 56.049 56.287 0.019 0.000 1.077 30 K CB -0.148 32.367 32.500 0.026 0.000 0.833 30 K HN 0.106 nan 8.250 nan 0.000 0.517 31 C N 0.374 119.681 119.300 0.012 0.000 2.665 31 C HA 0.178 4.638 4.460 0.000 0.000 0.416 31 C C 1.913 176.880 174.990 -0.039 0.000 1.305 31 C CA 0.126 59.139 59.018 -0.008 0.000 1.903 31 C CB 0.587 28.318 27.740 -0.015 0.000 2.704 31 C HN 0.586 nan 8.230 nan 0.000 0.629 32 A N 4.189 126.974 122.820 -0.058 0.000 2.016 32 A HA -0.048 4.272 4.320 0.000 0.000 0.217 32 A C 1.938 179.446 177.584 -0.125 0.000 1.162 32 A CA 1.395 53.379 52.037 -0.088 0.000 0.662 32 A CB -0.508 18.441 19.000 -0.086 0.000 0.812 32 A HN 0.945 nan 8.150 nan 0.000 0.450 33 M N -0.606 118.922 119.600 -0.120 0.000 2.476 33 M HA 0.003 4.483 4.480 0.000 0.000 0.262 33 M C 1.520 177.754 176.300 -0.110 0.000 1.079 33 M CA 1.384 56.603 55.300 -0.136 0.000 1.104 33 M CB -0.197 32.313 32.600 -0.150 0.000 1.409 33 M HN 0.411 nan 8.290 nan 0.000 0.467 34 E N -0.610 119.540 120.200 -0.084 0.000 2.042 34 E HA -0.005 4.345 4.350 0.000 0.000 0.189 34 E C 1.960 178.526 176.600 -0.056 0.000 0.974 34 E CA 0.907 57.274 56.400 -0.055 0.000 0.806 34 E CB 0.065 29.747 29.700 -0.031 0.000 0.769 34 E HN 0.237 nan 8.360 nan 0.000 0.451 35 R N 0.887 121.347 120.500 -0.066 0.000 2.126 35 R HA -0.053 4.287 4.340 0.000 0.000 0.224 35 R C 0.842 177.083 176.300 -0.099 0.000 1.128 35 R CA 1.488 57.550 56.100 -0.063 0.000 0.895 35 R CB -0.751 29.509 30.300 -0.067 0.000 0.817 35 R HN 0.197 nan 8.270 nan 0.000 0.435 36 R N 2.160 122.519 120.500 -0.236 0.000 2.575 36 R HA 0.290 4.630 4.340 0.000 0.000 0.281 36 R C -2.407 173.481 176.300 -0.688 0.000 1.272 36 R CA -1.698 54.062 56.100 -0.568 0.000 1.417 36 R CB 0.933 30.706 30.300 -0.877 0.000 1.121 36 R HN 0.102 nan 8.270 nan 0.000 0.583 37 P HA 0.012 nan 4.420 nan 0.000 0.238 37 P C -1.374 175.889 177.300 -0.063 0.000 1.714 37 P CA 0.078 63.076 63.100 -0.170 0.000 0.908 37 P CB -0.685 30.980 31.700 -0.059 0.000 1.893 38 Y N -3.103 117.181 120.300 -0.027 0.000 2.504 38 Y HA 0.685 5.235 4.550 0.000 0.000 0.344 38 Y C -2.898 172.990 175.900 -0.021 0.000 1.023 38 Y CA -4.207 53.880 58.100 -0.022 0.000 1.020 38 Y CB -0.244 38.208 38.460 -0.014 0.000 1.282 38 Y HN -0.230 nan 8.280 nan 0.000 0.454 39 P HA -0.133 nan 4.420 nan 0.000 0.267 39 P C -2.287 175.095 177.300 0.137 0.000 1.158 39 P CA 0.118 63.283 63.100 0.108 0.000 0.756 39 P CB 0.185 31.944 31.700 0.098 0.000 0.766 40 P HA 0.198 nan 4.420 nan 0.000 0.286 40 P C 0.230 177.578 177.300 0.079 0.000 1.293 40 P CA 0.401 63.534 63.100 0.055 0.000 0.770 40 P CB 0.344 32.054 31.700 0.017 0.000 1.206 41 G N -0.307 108.527 108.800 0.056 0.000 2.795 41 G HA2 -0.244 3.716 3.960 0.000 0.000 0.664 41 G HA3 -0.244 3.716 3.960 0.000 0.000 0.664 41 G C 0.534 175.424 174.900 -0.016 0.000 1.381 41 G CA 0.242 45.362 45.100 0.033 0.000 0.853 41 G HN 0.668 nan 8.290 nan 0.000 0.545 42 Q N -0.638 119.077 119.800 -0.143 0.000 2.541 42 Q HA -0.030 4.310 4.340 0.000 0.000 0.215 42 Q C 1.155 176.833 176.000 -0.536 0.000 0.977 42 Q CA 1.664 57.262 55.803 -0.341 0.000 0.934 42 Q CB -0.133 28.339 28.738 -0.443 0.000 0.988 42 Q HN 0.740 nan 8.270 nan 0.000 0.521 43 H N -2.974 116.103 119.070 0.012 0.000 3.398 43 H HA 0.165 4.721 4.556 0.000 0.000 0.260 43 H C 1.495 176.815 175.328 -0.013 0.000 1.189 43 H CA 0.529 56.573 56.048 -0.007 0.000 1.145 43 H CB 0.530 30.291 29.762 -0.003 0.000 1.599 43 H HN 0.342 nan 8.280 nan 0.000 0.615 44 G N 1.040 109.905 108.800 0.108 0.000 2.549 44 G HA2 -0.257 3.703 3.960 0.000 0.000 0.222 44 G HA3 -0.257 3.703 3.960 0.000 0.000 0.222 44 G C 1.288 176.157 174.900 -0.053 0.000 1.100 44 G CA 0.677 45.856 45.100 0.131 0.000 0.739 44 G HN 0.391 nan 8.290 nan 0.000 0.577 45 Q N -0.792 118.886 119.800 -0.204 0.000 2.247 45 Q HA 0.167 4.507 4.340 0.000 0.000 0.211 45 Q C 0.528 176.433 176.000 -0.157 0.000 0.861 45 Q CA -0.098 55.495 55.803 -0.349 0.000 0.949 45 Q CB 0.606 29.056 28.738 -0.481 0.000 1.115 45 Q HN 0.356 nan 8.270 nan 0.000 0.507 46 K N 1.050 121.414 120.400 -0.060 0.000 2.090 46 K HA 0.272 4.592 4.320 0.000 0.000 0.250 46 K C 0.011 176.597 176.600 -0.023 0.000 1.004 46 K CA -0.850 55.422 56.287 -0.026 0.000 0.919 46 K CB 0.679 33.192 32.500 0.022 0.000 1.045 46 K HN -0.175 nan 8.250 nan 0.000 0.471 47 R N 1.333 121.820 120.500 -0.021 0.000 2.473 47 R HA 0.002 4.342 4.340 0.000 0.000 0.315 47 R C -0.933 175.359 176.300 -0.013 0.000 0.972 47 R CA 0.360 56.449 56.100 -0.017 0.000 1.047 47 R CB -0.403 29.887 30.300 -0.016 0.000 0.932 47 R HN 0.642 nan 8.270 nan 0.000 0.411 48 A N 6.103 128.917 122.820 -0.010 0.000 2.451 48 A HA 0.262 4.582 4.320 0.000 0.000 0.266 48 A C -0.165 177.413 177.584 -0.011 0.000 1.119 48 A CA -0.378 51.654 52.037 -0.008 0.000 0.786 48 A CB 0.085 19.082 19.000 -0.004 0.000 1.061 48 A HN 0.865 nan 8.150 nan 0.000 0.503 49 R N 1.729 122.221 120.500 -0.013 0.000 2.641 49 R HA 0.206 4.546 4.340 0.000 0.000 0.269 49 R C 0.687 176.983 176.300 -0.008 0.000 1.074 49 R CA -0.719 55.374 56.100 -0.012 0.000 1.133 49 R CB 0.495 30.786 30.300 -0.014 0.000 1.029 49 R HN 0.709 nan 8.270 nan 0.000 0.488 50 R N 3.053 123.550 120.500 -0.005 0.000 2.501 50 R HA -0.005 4.335 4.340 0.000 0.000 0.319 50 R C -2.148 174.152 176.300 -0.000 0.000 0.913 50 R CA -0.757 55.341 56.100 -0.003 0.000 1.104 50 R CB -0.159 30.140 30.300 -0.001 0.000 0.901 50 R HN 0.425 nan 8.270 nan 0.000 0.407 51 P HA 0.055 nan 4.420 nan 0.000 0.275 51 P C -0.668 176.640 177.300 0.014 0.000 1.228 51 P CA -0.167 62.934 63.100 0.000 0.000 0.786 51 P CB 0.781 32.472 31.700 -0.016 0.000 0.927 52 S N 0.579 116.300 115.700 0.035 0.000 2.592 52 S HA 0.090 4.560 4.470 0.000 0.000 0.271 52 S C 0.719 175.358 174.600 0.065 0.000 1.326 52 S CA -0.416 57.820 58.200 0.060 0.000 1.024 52 S CB 0.581 63.841 63.200 0.100 0.000 0.921 52 S HN 0.313 nan 8.310 nan 0.000 0.527 53 D N 0.286 120.728 120.400 0.070 0.000 2.203 53 D HA -0.155 4.485 4.640 0.000 0.000 0.199 53 D C 1.261 177.620 176.300 0.099 0.000 0.997 53 D CA 1.642 55.682 54.000 0.067 0.000 0.863 53 D CB -0.331 40.511 40.800 0.070 0.000 0.928 53 D HN 0.750 nan 8.370 nan 0.000 0.458 54 Y N 0.972 121.291 120.300 0.031 0.000 2.130 54 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 54 Y C 2.251 178.183 175.900 0.053 0.000 1.124 54 Y CA 1.564 59.701 58.100 0.062 0.000 1.118 54 Y CB -0.760 37.734 38.460 0.057 0.000 0.994 54 Y HN -0.045 nan 8.280 nan 0.000 0.497 55 A N -0.165 122.621 122.820 -0.056 0.000 1.927 55 A HA -0.250 4.070 4.320 0.000 0.000 0.220 55 A C 2.360 179.822 177.584 -0.204 0.000 1.185 55 A CA 2.630 54.578 52.037 -0.150 0.000 0.639 55 A CB -1.510 17.476 19.000 -0.025 0.000 0.820 55 A HN 0.379 nan 8.150 nan 0.000 0.451 56 V N 0.307 120.145 119.914 -0.126 0.000 2.233 56 V HA -0.296 3.824 4.120 0.000 0.000 0.247 56 V C 2.704 178.691 176.094 -0.179 0.000 1.050 56 V CA 2.260 64.488 62.300 -0.120 0.000 1.010 56 V CB -0.859 30.928 31.823 -0.061 0.000 0.637 56 V HN 0.536 nan 8.190 nan 0.000 0.444 57 R N -0.442 119.958 120.500 -0.166 0.000 2.091 57 R HA -0.133 4.207 4.340 0.000 0.000 0.238 57 R C 2.260 178.287 176.300 -0.455 0.000 1.136 57 R CA 1.451 57.441 56.100 -0.182 0.000 0.959 57 R CB -0.851 29.458 30.300 0.015 0.000 0.856 57 R HN 0.460 nan 8.270 nan 0.000 0.437 58 L N 0.984 121.849 121.223 -0.597 0.000 1.921 58 L HA -0.219 4.121 4.340 0.000 0.000 0.219 58 L C 2.617 179.135 176.870 -0.586 0.000 1.081 58 L CA 1.520 55.859 54.840 -0.835 0.000 0.771 58 L CB -0.354 41.279 42.059 -0.710 0.000 0.888 58 L HN 0.153 nan 8.230 nan 0.000 0.433 59 R N -0.126 120.144 120.500 -0.384 0.000 2.159 59 R HA -0.303 4.037 4.340 0.000 0.000 0.252 59 R C 2.014 178.154 176.300 -0.267 0.000 1.144 59 R CA 2.227 58.163 56.100 -0.273 0.000 0.961 59 R CB -0.914 29.272 30.300 -0.190 0.000 0.877 59 R HN 0.490 nan 8.270 nan 0.000 0.444 60 E N 0.937 120.980 120.200 -0.262 0.000 2.038 60 E HA -0.187 4.163 4.350 0.000 0.000 0.195 60 E C 1.927 178.382 176.600 -0.242 0.000 1.000 60 E CA 1.648 57.923 56.400 -0.208 0.000 0.803 60 E CB -0.180 29.419 29.700 -0.167 0.000 0.750 60 E HN 0.125 nan 8.360 nan 0.000 0.448 61 K N 0.013 120.191 120.400 -0.370 0.000 2.097 61 K HA -0.194 4.126 4.320 0.000 0.000 0.206 61 K C 1.935 178.304 176.600 -0.385 0.000 1.049 61 K CA 1.358 57.419 56.287 -0.377 0.000 0.933 61 K CB -0.134 31.956 32.500 -0.683 0.000 0.717 61 K HN 0.147 nan 8.250 nan 0.000 0.442 62 Q N 1.325 120.875 119.800 -0.416 0.000 2.096 62 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 62 Q C 2.113 177.936 176.000 -0.295 0.000 0.982 62 Q CA 1.470 57.060 55.803 -0.354 0.000 0.850 62 Q CB -0.288 28.269 28.738 -0.302 0.000 0.901 62 Q HN 0.406 nan 8.270 nan 0.000 0.422 63 K N 0.656 120.914 120.400 -0.236 0.000 1.977 63 K HA -0.172 4.148 4.320 0.000 0.000 0.218 63 K C 2.233 178.746 176.600 -0.145 0.000 1.051 63 K CA 1.385 57.568 56.287 -0.172 0.000 0.953 63 K CB -0.513 31.905 32.500 -0.137 0.000 0.727 63 K HN 0.200 nan 8.250 nan 0.000 0.445 64 L N 1.129 122.283 121.223 -0.114 0.000 1.997 64 L HA -0.294 4.046 4.340 0.000 0.000 0.216 64 L C 2.872 179.684 176.870 -0.096 0.000 1.074 64 L CA 1.869 56.693 54.840 -0.026 0.000 0.763 64 L CB -0.396 41.693 42.059 0.051 0.000 0.890 64 L HN 0.333 nan 8.230 nan 0.000 0.434 65 R N -0.235 119.984 120.500 -0.468 0.000 2.073 65 R HA -0.203 4.137 4.340 0.000 0.000 0.234 65 R C 2.396 178.524 176.300 -0.287 0.000 1.134 65 R CA 1.776 57.402 56.100 -0.790 0.000 0.952 65 R CB -0.244 29.238 30.300 -1.363 0.000 0.850 65 R HN 0.359 nan 8.270 nan 0.000 0.433 66 R N 0.139 120.489 120.500 -0.249 0.000 2.200 66 R HA -0.085 4.255 4.340 0.000 0.000 0.234 66 R C 2.217 178.467 176.300 -0.084 0.000 1.127 66 R CA 1.329 57.328 56.100 -0.168 0.000 0.989 66 R CB -0.260 29.917 30.300 -0.204 0.000 0.869 66 R HN 0.365 nan 8.270 nan 0.000 0.459 67 I N -0.669 119.883 120.570 -0.030 0.000 2.394 67 I HA -0.251 3.919 4.170 0.000 0.000 0.251 67 I C 1.003 177.043 176.117 -0.129 0.000 1.136 67 I CA 1.251 62.517 61.300 -0.057 0.000 1.425 67 I CB 0.038 38.029 38.000 -0.013 0.000 1.079 67 I HN 0.158 nan 8.210 nan 0.000 0.425 68 Y N 0.284 120.530 120.300 -0.090 0.000 2.458 68 Y HA 0.319 4.869 4.550 0.000 0.000 0.256 68 Y C 1.773 177.653 175.900 -0.033 0.000 1.159 68 Y CA -0.002 58.064 58.100 -0.056 0.000 1.261 68 Y CB -0.078 38.379 38.460 -0.006 0.000 1.119 68 Y HN 0.195 nan 8.280 nan 0.000 0.524 69 G N 0.960 109.810 108.800 0.083 0.000 2.233 69 G HA2 -0.324 3.636 3.960 0.000 0.000 0.270 69 G HA3 -0.324 3.636 3.960 0.000 0.000 0.270 69 G C -0.070 174.886 174.900 0.094 0.000 1.011 69 G CA 0.221 45.362 45.100 0.068 0.000 0.762 69 G HN 0.182 nan 8.290 nan 0.000 0.511 70 I N 1.389 122.025 120.570 0.109 0.000 2.532 70 I HA 0.466 4.636 4.170 0.000 0.000 0.292 70 I C 1.280 177.460 176.117 0.105 0.000 1.014 70 I CA -0.688 60.693 61.300 0.135 0.000 1.340 70 I CB 1.585 39.715 38.000 0.216 0.000 1.422 70 I HN 0.382 nan 8.210 nan 0.000 0.528 71 S N 3.649 119.426 115.700 0.129 0.000 2.564 71 S HA 0.109 4.579 4.470 0.000 0.000 0.278 71 S C 1.042 175.748 174.600 0.177 0.000 1.333 71 S CA -0.408 57.864 58.200 0.120 0.000 1.048 71 S CB 0.863 64.129 63.200 0.110 0.000 0.900 71 S HN 0.623 nan 8.310 nan 0.000 0.505 72 E N 1.799 122.087 120.200 0.147 0.000 2.219 72 E HA -0.243 4.107 4.350 0.000 0.000 0.198 72 E C 1.871 178.613 176.600 0.236 0.000 0.998 72 E CA 1.542 58.077 56.400 0.224 0.000 0.818 72 E CB -0.177 29.624 29.700 0.168 0.000 0.741 72 E HN 0.726 nan 8.360 nan 0.000 0.477 73 R N 0.371 120.967 120.500 0.160 0.000 2.070 73 R HA -0.037 4.303 4.340 0.000 0.000 0.227 73 R C 2.383 178.757 176.300 0.123 0.000 1.147 73 R CA 2.333 58.502 56.100 0.115 0.000 0.924 73 R CB -0.681 29.669 30.300 0.085 0.000 0.827 73 R HN 0.310 nan 8.270 nan 0.000 0.431 74 Q N -0.987 118.896 119.800 0.139 0.000 2.135 74 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 74 Q C 2.000 178.111 176.000 0.185 0.000 0.981 74 Q CA 1.656 57.538 55.803 0.132 0.000 0.856 74 Q CB -0.273 28.544 28.738 0.131 0.000 0.902 74 Q HN 0.309 nan 8.270 nan 0.000 0.425 75 F N 1.261 121.280 119.950 0.116 0.000 2.161 75 F HA -0.207 4.320 4.527 0.000 0.000 0.300 75 F C 2.408 178.350 175.800 0.237 0.000 1.089 75 F CA 1.556 59.675 58.000 0.199 0.000 1.282 75 F CB 0.005 39.122 39.000 0.195 0.000 1.010 75 F HN -0.132 nan 8.300 nan 0.000 0.485 76 R N 0.097 120.666 120.500 0.116 0.000 2.062 76 R HA -0.113 4.227 4.340 0.000 0.000 0.229 76 R C 1.989 178.213 176.300 -0.127 0.000 1.128 76 R CA 1.686 57.710 56.100 -0.127 0.000 0.960 76 R CB -0.376 29.849 30.300 -0.124 0.000 0.855 76 R HN 0.201 nan 8.270 nan 0.000 0.432 77 N N 0.421 119.090 118.700 -0.051 0.000 2.137 77 N HA -0.186 4.554 4.740 0.000 0.000 0.190 77 N C 1.557 177.020 175.510 -0.078 0.000 1.017 77 N CA 1.149 54.163 53.050 -0.060 0.000 0.859 77 N CB -0.142 38.333 38.487 -0.021 0.000 1.002 77 N HN 0.205 nan 8.380 nan 0.000 0.428 78 L N -0.954 120.248 121.223 -0.034 0.000 2.056 78 L HA -0.112 4.228 4.340 0.000 0.000 0.207 78 L C 1.968 178.767 176.870 -0.118 0.000 1.078 78 L CA 0.979 55.828 54.840 0.015 0.000 0.749 78 L CB -0.275 41.889 42.059 0.175 0.000 0.901 78 L HN 0.159 nan 8.230 nan 0.000 0.433 79 F N 0.954 120.581 119.950 -0.538 0.000 2.171 79 F HA -0.217 4.310 4.527 0.000 0.000 0.300 79 F C 2.491 177.970 175.800 -0.537 0.000 1.090 79 F CA 1.478 58.849 58.000 -1.048 0.000 1.293 79 F CB -0.068 38.217 39.000 -1.191 0.000 1.013 79 F HN 0.057 nan 8.300 nan 0.000 0.486 80 E N 0.314 120.243 120.200 -0.453 0.000 2.152 80 E HA -0.231 4.119 4.350 0.000 0.000 0.192 80 E C 2.112 178.502 176.600 -0.350 0.000 0.983 80 E CA 1.221 57.382 56.400 -0.398 0.000 0.818 80 E CB -0.493 29.083 29.700 -0.206 0.000 0.758 80 E HN 0.671 nan 8.360 nan 0.000 0.467 81 E N 0.716 120.754 120.200 -0.270 0.000 2.106 81 E HA -0.105 4.245 4.350 0.000 0.000 0.192 81 E C 1.946 178.413 176.600 -0.222 0.000 0.984 81 E CA 0.880 57.165 56.400 -0.192 0.000 0.806 81 E CB 0.047 29.674 29.700 -0.121 0.000 0.750 81 E HN 0.153 nan 8.360 nan 0.000 0.458 82 A N 0.466 123.104 122.820 -0.303 0.000 1.930 82 A HA -0.141 4.179 4.320 0.000 0.000 0.217 82 A C 2.311 179.684 177.584 -0.351 0.000 1.175 82 A CA 1.592 53.464 52.037 -0.276 0.000 0.627 82 A CB -0.739 18.101 19.000 -0.267 0.000 0.815 82 A HN 0.326 nan 8.150 nan 0.000 0.443 83 S N -0.130 115.236 115.700 -0.556 0.000 2.353 83 S HA -0.222 4.248 4.470 0.000 0.000 0.222 83 S C 2.047 176.493 174.600 -0.256 0.000 1.035 83 S CA 1.936 59.858 58.200 -0.463 0.000 1.025 83 S CB -0.337 62.523 63.200 -0.566 0.000 0.902 83 S HN 0.625 nan 8.310 nan 0.000 0.440 84 K N 1.150 121.416 120.400 -0.224 0.000 2.044 84 K HA -0.075 4.245 4.320 0.000 0.000 0.210 84 K C 0.841 177.374 176.600 -0.113 0.000 1.049 84 K CA 0.947 57.147 56.287 -0.145 0.000 0.927 84 K CB -0.245 32.179 32.500 -0.127 0.000 0.713 84 K HN 0.378 nan 8.250 nan 0.000 0.443 85 K N 1.998 122.329 120.400 -0.115 0.000 2.397 85 K HA 0.010 4.330 4.320 0.000 0.000 0.265 85 K C -0.067 176.491 176.600 -0.070 0.000 0.982 85 K CA 0.274 56.512 56.287 -0.082 0.000 0.931 85 K CB 0.311 32.767 32.500 -0.074 0.000 0.943 85 K HN 0.040 nan 8.250 nan 0.000 0.501 86 K N 0.915 121.286 120.400 -0.049 0.000 2.326 86 K HA 0.259 4.579 4.320 0.000 0.000 0.275 86 K C 0.271 176.852 176.600 -0.032 0.000 1.018 86 K CA 0.051 56.316 56.287 -0.037 0.000 0.962 86 K CB 0.850 33.334 32.500 -0.026 0.000 0.953 86 K HN 0.848 nan 8.250 nan 0.000 0.475 87 G N 0.093 108.877 108.800 -0.027 0.000 2.587 87 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 87 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 87 G C -0.648 174.241 174.900 -0.019 0.000 1.236 87 G CA -1.158 43.931 45.100 -0.018 0.000 0.820 87 G HN 0.350 nan 8.290 nan 0.000 0.645 88 V N 2.322 122.233 119.914 -0.005 0.000 2.536 88 V HA 0.000 4.120 4.120 0.000 0.000 0.287 88 V C 2.270 178.369 176.094 0.008 0.000 0.979 88 V CA 1.494 63.797 62.300 0.006 0.000 1.161 88 V CB -0.384 31.450 31.823 0.019 0.000 0.915 88 V HN 1.051 nan 8.190 nan 0.000 0.467 89 T N 4.652 119.199 114.554 -0.011 0.000 2.649 89 T HA -0.259 4.091 4.350 0.000 0.000 0.268 89 T C 2.030 176.770 174.700 0.066 0.000 1.036 89 T CA 1.886 63.963 62.100 -0.039 0.000 1.157 89 T CB -0.423 68.390 68.868 -0.092 0.000 0.861 89 T HN 0.880 nan 8.240 nan 0.000 0.445 90 G N 0.992 109.862 108.800 0.117 0.000 2.491 90 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 90 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 90 G C 1.895 176.890 174.900 0.158 0.000 1.180 90 G CA 1.258 46.467 45.100 0.183 0.000 0.774 90 G HN 0.526 nan 8.290 nan 0.000 0.562 91 S N -0.039 115.712 115.700 0.086 0.000 2.344 91 S HA -0.138 4.332 4.470 0.000 0.000 0.217 91 S C 2.550 177.180 174.600 0.050 0.000 1.033 91 S CA 1.365 59.594 58.200 0.048 0.000 1.017 91 S CB -0.619 62.593 63.200 0.021 0.000 0.941 91 S HN 0.178 nan 8.310 nan 0.000 0.430 92 V N 1.891 121.833 119.914 0.047 0.000 2.277 92 V HA -0.287 3.833 4.120 0.000 0.000 0.253 92 V C 1.800 177.956 176.094 0.103 0.000 1.067 92 V CA 2.266 64.591 62.300 0.041 0.000 1.047 92 V CB -0.870 30.956 31.823 0.006 0.000 0.649 92 V HN 0.515 nan 8.190 nan 0.000 0.447 93 F N -0.114 119.802 119.950 -0.057 0.000 2.065 93 F HA -0.259 4.268 4.527 0.000 0.000 0.298 93 F C 2.260 178.020 175.800 -0.067 0.000 1.112 93 F CA 1.757 59.723 58.000 -0.057 0.000 1.212 93 F CB -0.023 38.996 39.000 0.031 0.000 0.975 93 F HN 0.068 nan 8.300 nan 0.000 0.476 94 L N 0.030 121.211 121.223 -0.069 0.000 2.042 94 L HA -0.204 4.136 4.340 0.000 0.000 0.210 94 L C 2.835 179.616 176.870 -0.149 0.000 1.076 94 L CA 1.343 56.063 54.840 -0.199 0.000 0.749 94 L CB -1.504 40.500 42.059 -0.091 0.000 0.893 94 L HN 0.318 nan 8.230 nan 0.000 0.432 95 G N -0.102 108.648 108.800 -0.083 0.000 2.450 95 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 95 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 95 G C 1.495 176.377 174.900 -0.030 0.000 1.130 95 G CA 0.590 45.649 45.100 -0.067 0.000 0.760 95 G HN 0.124 nan 8.290 nan 0.000 0.557 96 L N 0.053 121.252 121.223 -0.039 0.000 2.044 96 L HA 0.187 4.527 4.340 0.000 0.000 0.205 96 L C 2.861 179.683 176.870 -0.079 0.000 1.075 96 L CA 0.896 55.716 54.840 -0.032 0.000 0.747 96 L CB -0.842 41.228 42.059 0.019 0.000 0.903 96 L HN 0.144 nan 8.230 nan 0.000 0.435 97 L N -0.840 120.248 121.223 -0.226 0.000 2.079 97 L HA -0.219 4.121 4.340 0.000 0.000 0.210 97 L C 2.401 179.248 176.870 -0.039 0.000 1.081 97 L CA 1.005 55.638 54.840 -0.345 0.000 0.752 97 L CB -0.315 41.191 42.059 -0.922 0.000 0.896 97 L HN 0.248 nan 8.230 nan 0.000 0.433 98 E N -0.566 119.653 120.200 0.031 0.000 2.347 98 E HA -0.084 4.266 4.350 0.000 0.000 0.196 98 E C 1.846 178.576 176.600 0.217 0.000 1.008 98 E CA 0.492 57.003 56.400 0.185 0.000 0.852 98 E CB 0.138 29.855 29.700 0.028 0.000 0.783 98 E HN 0.202 nan 8.360 nan 0.000 0.505 99 S N -0.143 115.624 115.700 0.111 0.000 2.605 99 S HA 0.185 4.655 4.470 0.000 0.000 0.217 99 S C 0.310 174.914 174.600 0.006 0.000 0.958 99 S CA -0.237 57.970 58.200 0.011 0.000 0.919 99 S CB 0.066 63.210 63.200 -0.092 0.000 0.780 99 S HN 0.112 nan 8.310 nan 0.000 0.507 100 R N 1.537 122.093 120.500 0.093 0.000 2.296 100 R HA 0.140 4.480 4.340 0.000 0.000 0.323 100 R C 1.150 177.541 176.300 0.151 0.000 1.067 100 R CA -0.324 55.844 56.100 0.114 0.000 0.946 100 R CB 0.342 30.728 30.300 0.143 0.000 0.991 100 R HN 0.143 nan 8.270 nan 0.000 0.448 101 L N 4.337 125.657 121.223 0.162 0.000 1.991 101 L HA -0.328 4.012 4.340 0.000 0.000 0.221 101 L C 1.981 178.943 176.870 0.152 0.000 1.079 101 L CA 2.436 57.372 54.840 0.160 0.000 0.778 101 L CB -0.516 41.644 42.059 0.167 0.000 0.893 101 L HN 0.780 nan 8.230 nan 0.000 0.437 102 D N -1.475 119.012 120.400 0.145 0.000 2.280 102 D HA -0.282 4.358 4.640 0.000 0.000 0.206 102 D C 1.727 178.122 176.300 0.159 0.000 0.988 102 D CA 1.822 55.904 54.000 0.136 0.000 0.886 102 D CB -0.688 40.181 40.800 0.114 0.000 0.914 102 D HN 0.666 nan 8.370 nan 0.000 0.473 103 N N -0.110 118.700 118.700 0.183 0.000 2.368 103 N HA -0.084 4.656 4.740 0.000 0.000 0.178 103 N C 1.768 177.439 175.510 0.268 0.000 1.021 103 N CA 1.238 54.417 53.050 0.215 0.000 0.875 103 N CB 0.061 38.700 38.487 0.254 0.000 1.020 103 N HN 0.004 nan 8.380 nan 0.000 0.433 104 V N 0.340 120.399 119.914 0.241 0.000 2.392 104 V HA -0.179 3.941 4.120 0.000 0.000 0.249 104 V C 2.269 178.411 176.094 0.079 0.000 1.059 104 V CA 1.344 63.782 62.300 0.231 0.000 1.051 104 V CB -0.631 31.335 31.823 0.240 0.000 0.658 104 V HN 0.200 nan 8.190 nan 0.000 0.455 105 V N -0.806 119.158 119.914 0.084 0.000 2.490 105 V HA -0.290 3.830 4.120 0.000 0.000 0.250 105 V C 2.201 178.275 176.094 -0.033 0.000 1.061 105 V CA 2.448 64.750 62.300 0.004 0.000 1.064 105 V CB -0.707 31.219 31.823 0.173 0.000 0.670 105 V HN 0.726 nan 8.190 nan 0.000 0.461 106 Y N 0.867 121.154 120.300 -0.022 0.000 2.263 106 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 106 Y C 2.628 178.490 175.900 -0.064 0.000 1.130 106 Y CA 1.393 59.481 58.100 -0.021 0.000 1.179 106 Y CB -0.106 38.360 38.460 0.009 0.000 0.998 106 Y HN 0.020 nan 8.280 nan 0.000 0.532 107 R N 0.542 121.024 120.500 -0.029 0.000 2.115 107 R HA -0.031 4.309 4.340 0.000 0.000 0.230 107 R C 1.743 177.853 176.300 -0.317 0.000 1.111 107 R CA 1.113 57.137 56.100 -0.127 0.000 0.976 107 R CB -0.808 29.553 30.300 0.102 0.000 0.870 107 R HN 0.431 nan 8.270 nan 0.000 0.445 108 L N 0.214 121.189 121.223 -0.413 0.000 2.645 108 L HA 0.168 4.508 4.340 0.000 0.000 0.234 108 L C 1.005 177.539 176.870 -0.560 0.000 1.165 108 L CA 0.294 54.779 54.840 -0.591 0.000 0.944 108 L CB -0.287 41.185 42.059 -0.978 0.000 1.149 108 L HN 0.308 nan 8.230 nan 0.000 0.446 109 G N -0.263 108.289 108.800 -0.414 0.000 2.200 109 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 109 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 109 G C 0.638 175.533 174.900 -0.007 0.000 0.993 109 G CA 0.484 45.436 45.100 -0.245 0.000 0.701 109 G HN 0.297 nan 8.290 nan 0.000 0.524 110 F N 0.686 120.595 119.950 -0.068 0.000 2.269 110 F HA 0.409 4.936 4.527 0.000 0.000 0.301 110 F C 1.868 177.657 175.800 -0.018 0.000 1.082 110 F CA 0.502 58.483 58.000 -0.031 0.000 1.360 110 F CB -0.610 38.391 39.000 0.002 0.000 1.041 110 F HN 0.523 nan 8.300 nan 0.000 0.512 111 A N -0.846 122.064 122.820 0.151 0.000 2.413 111 A HA 0.596 4.916 4.320 0.000 0.000 0.307 111 A C 0.554 178.173 177.584 0.058 0.000 1.087 111 A CA -0.218 51.895 52.037 0.126 0.000 0.750 111 A CB 1.474 20.586 19.000 0.188 0.000 1.296 111 A HN -0.066 nan 8.150 nan 0.000 0.423 112 V N 0.864 120.834 119.914 0.092 0.000 3.052 112 V HA 0.135 4.255 4.120 0.000 0.000 0.254 112 V C 0.874 177.134 176.094 0.277 0.000 1.100 112 V CA 2.187 64.536 62.300 0.083 0.000 1.112 112 V CB -0.194 31.664 31.823 0.059 0.000 0.738 112 V HN 1.233 nan 8.190 nan 0.000 0.469 113 S N -1.546 114.361 115.700 0.345 0.000 2.740 113 S HA 0.507 4.977 4.470 0.000 0.000 0.300 113 S C 0.544 175.308 174.600 0.273 0.000 1.147 113 S CA -0.801 57.607 58.200 0.348 0.000 0.871 113 S CB 1.668 64.969 63.200 0.169 0.000 1.173 113 S HN 0.218 nan 8.310 nan 0.000 0.510 114 R N 0.162 120.602 120.500 -0.100 0.000 2.080 114 R HA 0.162 4.502 4.340 0.000 0.000 0.222 114 R C 2.291 178.595 176.300 0.008 0.000 1.107 114 R CA 0.571 56.589 56.100 -0.138 0.000 0.980 114 R CB -0.244 29.857 30.300 -0.332 0.000 0.879 114 R HN 0.608 nan 8.270 nan 0.000 0.439 115 R N 0.889 121.397 120.500 0.012 0.000 2.127 115 R HA -0.192 4.148 4.340 0.000 0.000 0.238 115 R C 2.205 178.539 176.300 0.057 0.000 1.134 115 R CA 1.309 57.431 56.100 0.038 0.000 0.975 115 R CB -0.274 30.050 30.300 0.041 0.000 0.865 115 R HN 0.404 nan 8.270 nan 0.000 0.447 116 Q N 0.647 120.498 119.800 0.086 0.000 2.062 116 Q HA -0.047 4.293 4.340 0.000 0.000 0.196 116 Q C 2.092 178.161 176.000 0.115 0.000 0.967 116 Q CA 1.223 57.087 55.803 0.101 0.000 0.832 116 Q CB -0.024 28.785 28.738 0.119 0.000 0.899 116 Q HN 0.332 nan 8.270 nan 0.000 0.442 117 A N 1.294 124.202 122.820 0.147 0.000 1.978 117 A HA -0.215 4.105 4.320 0.000 0.000 0.220 117 A C 2.090 179.743 177.584 0.115 0.000 1.170 117 A CA 1.456 53.590 52.037 0.162 0.000 0.636 117 A CB -0.621 18.506 19.000 0.212 0.000 0.810 117 A HN 0.395 nan 8.150 nan 0.000 0.448 118 R N -0.625 119.923 120.500 0.080 0.000 2.070 118 R HA -0.196 4.144 4.340 0.000 0.000 0.233 118 R C 2.443 178.735 176.300 -0.013 0.000 1.137 118 R CA 1.889 58.015 56.100 0.044 0.000 0.945 118 R CB -0.348 29.973 30.300 0.035 0.000 0.845 118 R HN 0.709 nan 8.270 nan 0.000 0.430 119 Q N 0.353 120.131 119.800 -0.036 0.000 2.170 119 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 119 Q C 2.207 178.132 176.000 -0.125 0.000 0.976 119 Q CA 1.224 56.920 55.803 -0.179 0.000 0.858 119 Q CB 0.024 28.711 28.738 -0.085 0.000 0.907 119 Q HN 0.435 nan 8.270 nan 0.000 0.433 120 L N -0.334 120.938 121.223 0.081 0.000 2.046 120 L HA -0.192 4.148 4.340 0.000 0.000 0.208 120 L C 2.390 179.331 176.870 0.118 0.000 1.077 120 L CA 0.879 55.856 54.840 0.228 0.000 0.747 120 L CB -0.507 41.687 42.059 0.224 0.000 0.896 120 L HN 0.138 nan 8.230 nan 0.000 0.432 121 V N -0.632 119.318 119.914 0.060 0.000 2.295 121 V HA -0.243 3.877 4.120 0.000 0.000 0.246 121 V C 2.724 178.798 176.094 -0.034 0.000 1.049 121 V CA 1.496 63.814 62.300 0.029 0.000 1.024 121 V CB -0.659 31.191 31.823 0.045 0.000 0.648 121 V HN 0.396 nan 8.190 nan 0.000 0.447 122 R N -0.126 120.318 120.500 -0.095 0.000 2.080 122 R HA -0.143 4.197 4.340 0.000 0.000 0.236 122 R C 2.003 178.244 176.300 -0.097 0.000 1.137 122 R CA 1.552 57.573 56.100 -0.131 0.000 0.943 122 R CB -0.849 29.301 30.300 -0.249 0.000 0.846 122 R HN 0.586 nan 8.270 nan 0.000 0.431 123 H N -0.363 118.634 119.070 -0.121 0.000 2.611 123 H HA 0.107 4.663 4.556 0.000 0.000 0.283 123 H C 1.234 176.268 175.328 -0.489 0.000 1.075 123 H CA 0.646 56.518 56.048 -0.294 0.000 1.184 123 H CB -0.618 28.942 29.762 -0.337 0.000 1.294 123 H HN 0.512 nan 8.280 nan 0.000 0.619 124 G N 0.853 109.555 108.800 -0.163 0.000 2.205 124 G HA2 -0.395 3.565 3.960 0.000 0.000 0.269 124 G HA3 -0.395 3.565 3.960 0.000 0.000 0.269 124 G C 0.990 175.831 174.900 -0.098 0.000 0.977 124 G CA 0.737 45.762 45.100 -0.125 0.000 0.652 124 G HN 0.523 nan 8.290 nan 0.000 0.539 125 H N -0.377 118.727 119.070 0.056 0.000 2.560 125 H HA 0.073 4.629 4.556 0.000 0.000 0.283 125 H C 1.567 176.896 175.328 0.002 0.000 1.028 125 H CA 1.203 57.267 56.048 0.027 0.000 1.221 125 H CB 0.104 29.892 29.762 0.042 0.000 1.363 125 H HN 0.402 nan 8.280 nan 0.000 0.594 126 I N -0.078 120.552 120.570 0.099 0.000 2.863 126 I HA 0.286 4.456 4.170 0.000 0.000 0.311 126 I C 0.853 176.982 176.117 0.020 0.000 1.026 126 I CA -0.523 60.820 61.300 0.072 0.000 1.077 126 I CB 2.005 40.069 38.000 0.106 0.000 1.262 126 I HN -0.133 nan 8.210 nan 0.000 0.461 127 T N 2.543 117.107 114.554 0.016 0.000 2.900 127 T HA 0.684 5.034 4.350 0.000 0.000 0.303 127 T C -1.623 173.062 174.700 -0.025 0.000 1.142 127 T CA -0.360 61.730 62.100 -0.017 0.000 1.007 127 T CB 1.618 70.480 68.868 -0.011 0.000 1.156 127 T HN 0.261 nan 8.240 nan 0.000 0.490 128 V N 5.664 125.534 119.914 -0.073 0.000 2.447 128 V HA 0.455 4.575 4.120 0.000 0.000 0.292 128 V C -0.236 175.834 176.094 -0.040 0.000 1.021 128 V CA -0.858 61.393 62.300 -0.082 0.000 0.850 128 V CB 1.284 32.959 31.823 -0.245 0.000 1.005 128 V HN 1.071 nan 8.190 nan 0.000 0.426 129 N N 4.041 122.743 118.700 0.005 0.000 2.754 129 N HA -0.216 4.524 4.740 0.000 0.000 0.248 129 N C 1.207 176.721 175.510 0.008 0.000 1.093 129 N CA 1.369 54.430 53.050 0.017 0.000 0.699 129 N CB -1.134 37.368 38.487 0.024 0.000 1.016 129 N HN 1.515 nan 8.380 nan 0.000 0.552 130 G N -1.092 107.710 108.800 0.003 0.000 2.245 130 G HA2 -0.399 3.561 3.960 0.000 0.000 0.264 130 G HA3 -0.399 3.561 3.960 0.000 0.000 0.264 130 G C 0.252 175.146 174.900 -0.010 0.000 0.985 130 G CA 0.932 46.032 45.100 -0.001 0.000 0.625 130 G HN 0.604 nan 8.290 nan 0.000 0.536 131 R N 0.592 121.080 120.500 -0.019 0.000 2.428 131 R HA 0.686 5.026 4.340 0.000 0.000 0.294 131 R C 0.757 177.030 176.300 -0.045 0.000 1.000 131 R CA -0.764 55.321 56.100 -0.025 0.000 0.960 131 R CB 0.506 30.793 30.300 -0.021 0.000 1.076 131 R HN 0.399 nan 8.270 nan 0.000 0.475 132 R N 1.800 122.278 120.500 -0.037 0.000 2.594 132 R HA 0.404 4.744 4.340 0.000 0.000 0.272 132 R C -1.147 175.111 176.300 -0.071 0.000 1.074 132 R CA -0.207 55.866 56.100 -0.044 0.000 1.105 132 R CB 0.671 30.955 30.300 -0.027 0.000 1.008 132 R HN 0.358 nan 8.270 nan 0.000 0.472 133 V N 4.138 123.999 119.914 -0.087 0.000 2.653 133 V HA 0.118 4.238 4.120 0.000 0.000 0.298 133 V C -1.097 174.961 176.094 -0.059 0.000 1.097 133 V CA -0.717 61.514 62.300 -0.114 0.000 0.908 133 V CB 1.814 33.449 31.823 -0.313 0.000 1.024 133 V HN 1.012 nan 8.190 nan 0.000 0.435 134 D N 3.909 124.298 120.400 -0.017 0.000 2.670 134 D HA 0.232 4.872 4.640 0.000 0.000 0.255 134 D C -0.228 176.086 176.300 0.024 0.000 1.286 134 D CA -0.144 53.854 54.000 -0.004 0.000 0.830 134 D CB 0.331 41.125 40.800 -0.010 0.000 1.065 134 D HN 0.405 nan 8.370 nan 0.000 0.486 135 L N 0.661 121.919 121.223 0.057 0.000 2.295 135 L HA 0.370 4.710 4.340 0.000 0.000 0.281 135 L C -1.685 175.258 176.870 0.122 0.000 1.018 135 L CA -1.978 52.922 54.840 0.100 0.000 0.841 135 L CB 2.075 44.230 42.059 0.160 0.000 1.218 135 L HN -0.285 nan 8.230 nan 0.000 0.424 136 P HA -0.166 nan 4.420 nan 0.000 0.219 136 P C 1.318 178.691 177.300 0.122 0.000 1.146 136 P CA 1.023 64.183 63.100 0.099 0.000 0.808 136 P CB 0.265 32.010 31.700 0.075 0.000 0.779 137 S N -3.166 112.602 115.700 0.113 0.000 2.593 137 S HA -0.029 4.441 4.470 0.000 0.000 0.217 137 S C 0.518 175.170 174.600 0.087 0.000 0.966 137 S CA -0.587 57.668 58.200 0.092 0.000 0.914 137 S CB -1.387 61.852 63.200 0.065 0.000 0.776 137 S HN 0.101 nan 8.310 nan 0.000 0.523 138 Y N 3.377 123.688 120.300 0.017 0.000 2.712 138 Y HA 0.164 4.714 4.550 0.000 0.000 0.333 138 Y C 0.624 176.513 175.900 -0.019 0.000 1.225 138 Y CA -0.442 57.659 58.100 0.001 0.000 1.499 138 Y CB 0.460 38.923 38.460 0.005 0.000 1.288 138 Y HN 0.176 nan 8.280 nan 0.000 0.575 139 R N 6.195 126.381 120.500 -0.523 0.000 2.205 139 R HA 0.397 4.737 4.340 0.000 0.000 0.342 139 R C -1.552 174.617 176.300 -0.218 0.000 1.058 139 R CA -0.563 55.362 56.100 -0.290 0.000 0.904 139 R CB 0.229 30.362 30.300 -0.279 0.000 1.089 139 R HN 0.623 nan 8.270 nan 0.000 0.471 140 V N 5.964 125.826 119.914 -0.086 0.000 2.521 140 V HA 0.173 4.293 4.120 0.000 0.000 0.286 140 V C 0.792 176.581 176.094 -0.507 0.000 1.034 140 V CA 0.123 62.306 62.300 -0.195 0.000 1.045 140 V CB 0.804 32.404 31.823 -0.372 0.000 0.974 140 V HN 0.788 nan 8.190 nan 0.000 0.480 141 R N 4.642 124.994 120.500 -0.246 0.000 2.691 141 R HA 0.464 4.804 4.340 0.000 0.000 0.259 141 R C -2.656 173.710 176.300 0.110 0.000 1.048 141 R CA -2.059 53.975 56.100 -0.110 0.000 1.086 141 R CB 0.809 31.113 30.300 0.006 0.000 1.166 141 R HN 0.395 nan 8.270 nan 0.000 0.526 142 P HA 0.066 nan 4.420 nan 0.000 0.271 142 P C 0.295 177.756 177.300 0.268 0.000 1.220 142 P CA 0.729 64.113 63.100 0.475 0.000 0.768 142 P CB 0.854 32.738 31.700 0.307 0.000 0.848 143 G N 2.356 111.312 108.800 0.261 0.000 2.284 143 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 143 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 143 G C -0.027 174.968 174.900 0.158 0.000 1.009 143 G CA -0.438 44.761 45.100 0.164 0.000 0.625 143 G HN 0.489 nan 8.290 nan 0.000 0.501 144 D N 1.379 121.889 120.400 0.184 0.000 2.423 144 D HA 0.376 5.016 4.640 0.000 0.000 0.238 144 D C 0.335 176.726 176.300 0.153 0.000 1.142 144 D CA 0.520 54.606 54.000 0.143 0.000 0.884 144 D CB 1.187 42.061 40.800 0.122 0.000 1.199 144 D HN 0.551 nan 8.370 nan 0.000 0.438 145 E N 1.415 121.680 120.200 0.110 0.000 2.158 145 E HA 0.324 4.674 4.350 0.000 0.000 0.271 145 E C -1.012 175.652 176.600 0.106 0.000 0.911 145 E CA -0.798 55.668 56.400 0.109 0.000 0.767 145 E CB 0.780 30.529 29.700 0.083 0.000 1.120 145 E HN 0.171 nan 8.360 nan 0.000 0.405 146 I N 3.979 124.636 120.570 0.146 0.000 2.312 146 I HA 0.402 4.572 4.170 0.000 0.000 0.290 146 I C 0.272 176.561 176.117 0.287 0.000 1.008 146 I CA -0.007 61.402 61.300 0.182 0.000 1.226 146 I CB 1.228 39.341 38.000 0.189 0.000 1.371 146 I HN 0.571 nan 8.210 nan 0.000 0.468 147 A N 5.484 128.418 122.820 0.190 0.000 2.793 147 A HA 0.955 5.275 4.320 0.000 0.000 0.236 147 A C -0.977 176.564 177.584 -0.071 0.000 1.242 147 A CA -0.583 51.504 52.037 0.083 0.000 0.885 147 A CB 1.165 20.177 19.000 0.020 0.000 1.436 147 A HN 0.296 nan 8.150 nan 0.000 0.483 148 V N 0.251 120.045 119.914 -0.201 0.000 2.540 148 V HA 0.613 4.733 4.120 0.000 0.000 0.302 148 V C 0.552 176.589 176.094 -0.095 0.000 1.035 148 V CA -0.489 61.684 62.300 -0.212 0.000 0.873 148 V CB 1.148 32.749 31.823 -0.370 0.000 0.992 148 V HN 1.282 nan 8.190 nan 0.000 0.428 149 A N 2.983 125.782 122.820 -0.034 0.000 2.548 149 A HA 0.228 4.548 4.320 0.000 0.000 0.247 149 A C 1.184 178.755 177.584 -0.021 0.000 1.067 149 A CA -0.057 51.975 52.037 -0.008 0.000 0.757 149 A CB -0.021 18.997 19.000 0.031 0.000 0.996 149 A HN 0.986 nan 8.150 nan 0.000 0.504 150 E N 2.489 122.675 120.200 -0.023 0.000 2.070 150 E HA -0.224 4.126 4.350 0.000 0.000 0.197 150 E C 1.423 178.012 176.600 -0.018 0.000 1.004 150 E CA 2.101 58.485 56.400 -0.027 0.000 0.805 150 E CB -0.318 29.370 29.700 -0.020 0.000 0.744 150 E HN 0.745 nan 8.360 nan 0.000 0.451 151 K N 0.217 120.616 120.400 -0.002 0.000 2.362 151 K HA -0.026 4.294 4.320 0.000 0.000 0.202 151 K C 1.880 178.489 176.600 0.014 0.000 1.045 151 K CA 1.180 57.472 56.287 0.008 0.000 0.936 151 K CB -0.140 32.371 32.500 0.019 0.000 0.747 151 K HN -0.015 nan 8.250 nan 0.000 0.467 152 S N -0.481 115.227 115.700 0.013 0.000 2.497 152 S HA 0.119 4.589 4.470 0.000 0.000 0.221 152 S C 1.451 176.011 174.600 -0.066 0.000 1.037 152 S CA -0.220 57.976 58.200 -0.006 0.000 0.920 152 S CB 0.164 63.392 63.200 0.045 0.000 0.800 152 S HN 0.195 nan 8.310 nan 0.000 0.505 153 R N 2.146 122.605 120.500 -0.069 0.000 2.198 153 R HA -0.089 4.251 4.340 0.000 0.000 0.258 153 R C -0.082 176.173 176.300 -0.077 0.000 1.173 153 R CA 1.085 57.133 56.100 -0.087 0.000 0.991 153 R CB -0.400 29.855 30.300 -0.074 0.000 0.879 153 R HN 0.327 nan 8.270 nan 0.000 0.460 154 N N 0.933 119.597 118.700 -0.059 0.000 3.301 154 N HA 0.171 4.911 4.740 0.000 0.000 0.289 154 N C -0.923 174.554 175.510 -0.057 0.000 1.343 154 N CA 0.179 53.198 53.050 -0.051 0.000 1.136 154 N CB 0.634 39.099 38.487 -0.037 0.000 1.402 154 N HN 0.098 nan 8.380 nan 0.000 0.516 155 L N 0.441 121.619 121.223 -0.075 0.000 2.356 155 L HA 0.227 4.567 4.340 0.000 0.000 0.277 155 L C 1.710 178.536 176.870 -0.072 0.000 0.996 155 L CA -0.478 54.311 54.840 -0.085 0.000 0.822 155 L CB 2.704 44.678 42.059 -0.141 0.000 1.256 155 L HN 0.240 nan 8.230 nan 0.000 0.413 156 E N 1.902 122.068 120.200 -0.056 0.000 2.197 156 E HA -0.299 4.051 4.350 0.000 0.000 0.205 156 E C 1.598 178.171 176.600 -0.044 0.000 1.029 156 E CA 1.959 58.333 56.400 -0.043 0.000 0.828 156 E CB 0.220 29.900 29.700 -0.033 0.000 0.737 156 E HN 0.587 nan 8.360 nan 0.000 0.464 157 L N 0.449 121.638 121.223 -0.056 0.000 2.062 157 L HA 0.014 4.354 4.340 0.000 0.000 0.202 157 L C 2.138 178.977 176.870 -0.052 0.000 1.079 157 L CA 1.399 56.210 54.840 -0.048 0.000 0.755 157 L CB -0.483 41.545 42.059 -0.051 0.000 0.913 157 L HN 0.203 nan 8.230 nan 0.000 0.445 158 I N -0.160 120.362 120.570 -0.081 0.000 2.479 158 I HA -0.311 3.859 4.170 0.000 0.000 0.258 158 I C 2.431 178.509 176.117 -0.065 0.000 1.165 158 I CA 0.500 61.750 61.300 -0.083 0.000 1.422 158 I CB -0.485 37.438 38.000 -0.129 0.000 1.087 158 I HN 0.345 nan 8.210 nan 0.000 0.441 159 R N 0.980 121.446 120.500 -0.057 0.000 2.092 159 R HA -0.159 4.181 4.340 0.000 0.000 0.226 159 R C 2.188 178.466 176.300 -0.036 0.000 1.140 159 R CA 1.591 57.663 56.100 -0.046 0.000 0.910 159 R CB -1.034 29.241 30.300 -0.041 0.000 0.822 159 R HN 0.482 nan 8.270 nan 0.000 0.433 160 Q N 0.707 120.488 119.800 -0.032 0.000 1.998 160 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 160 Q C 1.889 177.872 176.000 -0.028 0.000 1.002 160 Q CA 1.803 57.588 55.803 -0.030 0.000 0.858 160 Q CB -0.410 28.311 28.738 -0.027 0.000 0.932 160 Q HN 0.357 nan 8.270 nan 0.000 0.416 161 N N 0.898 119.586 118.700 -0.020 0.000 2.021 161 N HA -0.202 4.538 4.740 0.000 0.000 0.198 161 N C 1.788 177.302 175.510 0.006 0.000 1.041 161 N CA 1.253 54.299 53.050 -0.007 0.000 0.862 161 N CB -0.533 37.967 38.487 0.022 0.000 1.048 161 N HN 0.200 nan 8.380 nan 0.000 0.427 162 L N 0.699 121.930 121.223 0.013 0.000 2.376 162 L HA -0.095 4.245 4.340 0.000 0.000 0.219 162 L C 2.217 179.086 176.870 -0.002 0.000 1.133 162 L CA 0.819 55.676 54.840 0.027 0.000 0.816 162 L CB 0.003 42.056 42.059 -0.010 0.000 0.933 162 L HN 0.089 nan 8.230 nan 0.000 0.449 163 E N 0.227 120.416 120.200 -0.019 0.000 2.021 163 E HA -0.117 4.233 4.350 0.000 0.000 0.189 163 E C 2.036 178.617 176.600 -0.031 0.000 0.980 163 E CA 1.343 57.727 56.400 -0.026 0.000 0.803 163 E CB -0.252 29.430 29.700 -0.029 0.000 0.766 163 E HN 0.318 nan 8.360 nan 0.000 0.449 164 A N 0.583 123.380 122.820 -0.038 0.000 2.245 164 A HA -0.143 4.177 4.320 0.000 0.000 0.217 164 A C 1.820 179.368 177.584 -0.059 0.000 1.171 164 A CA 1.305 53.310 52.037 -0.053 0.000 0.688 164 A CB -0.577 18.384 19.000 -0.065 0.000 0.781 164 A HN 0.306 nan 8.150 nan 0.000 0.479 165 M N -0.337 119.236 119.600 -0.044 0.000 2.556 165 M HA 0.103 4.583 4.480 0.000 0.000 0.245 165 M C 0.266 176.540 176.300 -0.044 0.000 1.128 165 M CA 0.512 55.783 55.300 -0.048 0.000 1.069 165 M CB -0.654 31.935 32.600 -0.018 0.000 1.469 165 M HN 0.233 nan 8.290 nan 0.000 0.494 166 K N 0.391 120.768 120.400 -0.038 0.000 2.379 166 K HA 0.272 4.592 4.320 0.000 0.000 0.284 166 K C 1.079 177.655 176.600 -0.041 0.000 1.044 166 K CA 0.574 56.840 56.287 -0.034 0.000 0.974 166 K CB 0.199 32.681 32.500 -0.029 0.000 0.962 166 K HN 0.450 nan 8.250 nan 0.000 0.474 167 G N 2.642 111.417 108.800 -0.041 0.000 2.162 167 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 167 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 167 G C -0.158 174.711 174.900 -0.052 0.000 0.976 167 G CA -0.117 44.957 45.100 -0.042 0.000 0.655 167 G HN 0.489 nan 8.290 nan 0.000 0.533 168 R N 0.316 120.779 120.500 -0.063 0.000 2.368 168 R HA 0.476 4.816 4.340 0.000 0.000 0.302 168 R C 0.287 176.534 176.300 -0.089 0.000 1.002 168 R CA -0.686 55.367 56.100 -0.079 0.000 0.929 168 R CB 1.053 31.297 30.300 -0.093 0.000 1.073 168 R HN 0.085 nan 8.270 nan 0.000 0.464 169 K N 1.301 121.646 120.400 -0.093 0.000 2.202 169 K HA 0.342 4.662 4.320 0.000 0.000 0.264 169 K C -0.124 176.385 176.600 -0.151 0.000 1.010 169 K CA -0.606 55.616 56.287 -0.107 0.000 0.940 169 K CB 1.227 33.673 32.500 -0.090 0.000 0.983 169 K HN 0.220 nan 8.250 nan 0.000 0.475 170 V N 0.936 120.738 119.914 -0.187 0.000 2.588 170 V HA 0.275 4.395 4.120 0.000 0.000 0.304 170 V C 0.420 176.285 176.094 -0.382 0.000 1.042 170 V CA -1.087 61.047 62.300 -0.277 0.000 0.877 170 V CB 1.783 33.444 31.823 -0.270 0.000 0.996 170 V HN 0.947 nan 8.190 nan 0.000 0.425 171 G N 6.026 114.494 108.800 -0.552 0.000 2.382 171 G HA2 -0.040 3.920 3.960 0.000 0.000 0.239 171 G HA3 -0.040 3.920 3.960 0.000 0.000 0.239 171 G C -1.443 173.013 174.900 -0.740 0.000 0.948 171 G CA -0.193 44.393 45.100 -0.856 0.000 0.908 171 G HN 0.663 nan 8.290 nan 0.000 0.415 172 P HA -0.161 nan 4.420 nan 0.000 0.217 172 P C 1.440 178.676 177.300 -0.108 0.000 1.151 172 P CA 2.083 65.113 63.100 -0.117 0.000 0.849 172 P CB -0.012 31.733 31.700 0.075 0.000 0.787 173 W N -1.402 119.822 121.300 -0.127 0.000 3.180 173 W HA 0.321 4.981 4.660 0.000 0.000 0.254 173 W C -0.223 176.134 176.519 -0.269 0.000 1.318 173 W CA -0.128 57.086 57.345 -0.218 0.000 1.608 173 W CB -0.777 28.511 29.460 -0.286 0.000 1.124 173 W HN -0.217 nan 8.180 nan 0.000 0.694 174 L N 2.169 122.982 121.223 -0.683 0.000 2.354 174 L HA 0.601 4.941 4.340 0.000 0.000 0.264 174 L C -0.022 176.662 176.870 -0.311 0.000 1.008 174 L CA -1.290 53.250 54.840 -0.500 0.000 0.819 174 L CB 2.161 43.831 42.059 -0.648 0.000 1.339 174 L HN -0.046 nan 8.230 nan 0.000 0.420 175 S N 1.770 117.358 115.700 -0.187 0.000 2.557 175 S HA 0.753 5.223 4.470 0.000 0.000 0.291 175 S C -1.232 173.314 174.600 -0.091 0.000 1.116 175 S CA -0.695 57.431 58.200 -0.124 0.000 0.992 175 S CB 2.190 65.348 63.200 -0.071 0.000 1.028 175 S HN 0.451 nan 8.310 nan 0.000 0.484 176 L N 2.207 123.381 121.223 -0.082 0.000 2.346 176 L HA 0.668 5.008 4.340 0.000 0.000 0.276 176 L C -1.074 175.794 176.870 -0.003 0.000 1.006 176 L CA -0.174 54.643 54.840 -0.038 0.000 0.817 176 L CB 1.817 43.835 42.059 -0.069 0.000 1.272 176 L HN 0.920 nan 8.230 nan 0.000 0.421 177 D N 3.961 124.385 120.400 0.040 0.000 2.485 177 D HA 0.131 4.771 4.640 0.000 0.000 0.256 177 D C 0.868 177.195 176.300 0.044 0.000 1.141 177 D CA -0.204 53.815 54.000 0.031 0.000 0.942 177 D CB 1.072 41.891 40.800 0.032 0.000 1.003 177 D HN 0.450 nan 8.370 nan 0.000 0.507 178 V N 2.790 122.723 119.914 0.031 0.000 2.794 178 V HA -0.226 3.894 4.120 0.000 0.000 0.260 178 V C 2.020 178.119 176.094 0.008 0.000 1.103 178 V CA 1.570 63.889 62.300 0.031 0.000 1.125 178 V CB -0.472 31.356 31.823 0.009 0.000 0.702 178 V HN 0.472 nan 8.190 nan 0.000 0.494 179 E N 0.966 121.167 120.200 0.001 0.000 2.024 179 E HA 0.010 4.360 4.350 0.000 0.000 0.190 179 E C 2.295 178.885 176.600 -0.017 0.000 0.974 179 E CA 0.903 57.297 56.400 -0.010 0.000 0.810 179 E CB -0.495 29.199 29.700 -0.009 0.000 0.775 179 E HN 0.573 nan 8.360 nan 0.000 0.453 180 G N 0.754 109.549 108.800 -0.009 0.000 2.776 180 G HA2 -0.095 3.865 3.960 0.000 0.000 0.209 180 G HA3 -0.095 3.865 3.960 0.000 0.000 0.209 180 G C 0.493 175.374 174.900 -0.032 0.000 1.145 180 G CA -0.003 45.088 45.100 -0.015 0.000 0.791 180 G HN 0.156 nan 8.290 nan 0.000 0.530 181 M N -0.584 118.994 119.600 -0.037 0.000 2.253 181 M HA -0.178 4.302 4.480 0.000 0.000 0.195 181 M C -0.451 175.800 176.300 -0.083 0.000 0.512 181 M CA 0.965 56.197 55.300 -0.112 0.000 0.442 181 M CB -1.687 30.782 32.600 -0.218 0.000 1.189 181 M HN 0.546 nan 8.290 nan 0.000 0.923 182 K N -1.045 119.417 120.400 0.105 0.000 2.542 182 K HA 0.880 5.200 4.320 0.000 0.000 0.259 182 K C -0.237 176.500 176.600 0.228 0.000 0.932 182 K CA -0.732 55.672 56.287 0.195 0.000 0.820 182 K CB 2.308 34.860 32.500 0.088 0.000 1.345 182 K HN 0.155 nan 8.250 nan 0.000 0.432 183 G N 0.986 109.929 108.800 0.240 0.000 2.730 183 G HA2 0.614 4.574 3.960 0.000 0.000 0.289 183 G HA3 0.614 4.574 3.960 0.000 0.000 0.289 183 G C -1.638 173.317 174.900 0.093 0.000 1.341 183 G CA -0.792 44.370 45.100 0.103 0.000 0.932 183 G HN 0.452 nan 8.290 nan 0.000 0.481 184 K N -0.120 120.314 120.400 0.057 0.000 2.427 184 K HA 0.422 4.742 4.320 0.000 0.000 0.252 184 K C -1.651 175.023 176.600 0.123 0.000 0.931 184 K CA -0.827 55.520 56.287 0.100 0.000 0.793 184 K CB 2.174 34.717 32.500 0.071 0.000 1.211 184 K HN 0.300 nan 8.250 nan 0.000 0.426 185 F N 6.403 126.394 119.950 0.067 0.000 2.439 185 F HA 0.146 4.673 4.527 0.000 0.000 0.356 185 F C 0.706 176.578 175.800 0.119 0.000 1.161 185 F CA -0.176 57.896 58.000 0.120 0.000 1.151 185 F CB 0.183 39.272 39.000 0.149 0.000 1.222 185 F HN 0.561 nan 8.300 nan 0.000 0.558 186 L N 5.083 126.213 121.223 -0.155 0.000 2.044 186 L HA 0.051 4.391 4.340 0.000 0.000 0.205 186 L C 0.746 177.571 176.870 -0.075 0.000 1.075 186 L CA 0.763 55.558 54.840 -0.076 0.000 0.747 186 L CB -0.416 41.596 42.059 -0.077 0.000 0.903 186 L HN 0.569 nan 8.230 nan 0.000 0.435 187 R N -1.394 118.963 120.500 -0.238 0.000 2.728 187 R HA 0.378 4.718 4.340 0.000 0.000 0.274 187 R C -1.454 174.713 176.300 -0.222 0.000 1.032 187 R CA -0.965 55.070 56.100 -0.108 0.000 0.866 187 R CB 0.836 31.132 30.300 -0.007 0.000 1.263 187 R HN -0.175 nan 8.270 nan 0.000 0.475 188 L N 2.012 123.229 121.223 -0.009 0.000 2.513 188 L HA 0.234 4.574 4.340 0.000 0.000 0.272 188 L C -1.912 174.844 176.870 -0.190 0.000 1.187 188 L CA -1.554 53.281 54.840 -0.009 0.000 0.895 188 L CB 0.319 42.419 42.059 0.069 0.000 1.147 188 L HN 0.422 nan 8.230 nan 0.000 0.483 189 P HA -0.056 nan 4.420 nan 0.000 0.264 189 P C -0.656 176.463 177.300 -0.301 0.000 1.193 189 P CA 0.042 62.747 63.100 -0.658 0.000 0.763 189 P CB 0.399 31.309 31.700 -1.317 0.000 0.810 190 D N 2.278 122.577 120.400 -0.168 0.000 2.304 190 D HA 0.019 4.659 4.640 0.000 0.000 0.247 190 D C 1.341 177.591 176.300 -0.083 0.000 1.089 190 D CA -0.335 53.617 54.000 -0.080 0.000 0.910 190 D CB 0.954 41.741 40.800 -0.022 0.000 1.199 190 D HN 0.101 nan 8.370 nan 0.000 0.426 191 R N 2.398 122.869 120.500 -0.048 0.000 2.140 191 R HA -0.226 4.114 4.340 0.000 0.000 0.250 191 R C 1.282 177.574 176.300 -0.013 0.000 1.150 191 R CA 1.876 57.959 56.100 -0.029 0.000 0.966 191 R CB -0.439 29.861 30.300 -0.000 0.000 0.869 191 R HN 0.378 nan 8.270 nan 0.000 0.445 192 E N 0.428 120.629 120.200 0.001 0.000 2.347 192 E HA -0.079 4.271 4.350 0.000 0.000 0.196 192 E C 1.253 177.878 176.600 0.040 0.000 1.008 192 E CA 0.991 57.404 56.400 0.022 0.000 0.852 192 E CB -0.198 29.517 29.700 0.025 0.000 0.783 192 E HN 0.428 nan 8.360 nan 0.000 0.505 193 D N -0.575 119.845 120.400 0.034 0.000 2.183 193 D HA -0.084 4.556 4.640 0.000 0.000 0.203 193 D C 0.247 176.625 176.300 0.131 0.000 0.969 193 D CA 0.502 54.569 54.000 0.112 0.000 0.842 193 D CB 0.303 41.172 40.800 0.116 0.000 0.957 193 D HN 0.113 nan 8.370 nan 0.000 0.484 194 L N 0.507 121.740 121.223 0.018 0.000 2.375 194 L HA 0.425 4.765 4.340 0.000 0.000 0.271 194 L C 0.341 177.251 176.870 0.066 0.000 1.107 194 L CA -0.386 54.480 54.840 0.044 0.000 0.806 194 L CB 1.161 43.206 42.059 -0.023 0.000 1.146 194 L HN -0.192 nan 8.230 nan 0.000 0.447 195 A N 5.124 127.997 122.820 0.089 0.000 2.978 195 A HA 0.610 4.930 4.320 0.000 0.000 0.341 195 A C -0.551 177.078 177.584 0.075 0.000 1.105 195 A CA -0.369 51.712 52.037 0.074 0.000 0.819 195 A CB 0.152 19.198 19.000 0.076 0.000 1.080 195 A HN 0.602 nan 8.150 nan 0.000 0.476 196 L N 2.623 123.886 121.223 0.066 0.000 2.309 196 L HA 0.481 4.821 4.340 0.000 0.000 0.282 196 L C -1.538 175.359 176.870 0.045 0.000 1.036 196 L CA -1.878 53.002 54.840 0.066 0.000 0.806 196 L CB 2.055 44.163 42.059 0.081 0.000 1.220 196 L HN 0.408 nan 8.230 nan 0.000 0.429 197 P HA 0.089 nan 4.420 nan 0.000 0.238 197 P C -0.792 176.509 177.300 0.001 0.000 1.714 197 P CA 0.237 63.344 63.100 0.011 0.000 0.908 197 P CB 0.067 31.764 31.700 -0.005 0.000 1.893 198 V N 1.024 120.947 119.914 0.014 0.000 2.888 198 V HA 0.277 4.397 4.120 0.000 0.000 0.309 198 V C -0.232 175.874 176.094 0.019 0.000 1.114 198 V CA -0.808 61.498 62.300 0.010 0.000 0.940 198 V CB 2.673 34.511 31.823 0.025 0.000 1.021 198 V HN 0.198 nan 8.190 nan 0.000 0.426 199 N N 2.877 121.583 118.700 0.010 0.000 2.546 199 N HA 0.187 4.927 4.740 0.000 0.000 0.238 199 N C 1.153 176.684 175.510 0.034 0.000 0.984 199 N CA -0.442 52.620 53.050 0.019 0.000 0.935 199 N CB 1.008 39.498 38.487 0.005 0.000 1.122 199 N HN 0.843 nan 8.380 nan 0.000 0.510 200 E N 2.869 123.108 120.200 0.065 0.000 2.153 200 E HA -0.275 4.075 4.350 0.000 0.000 0.194 200 E C 0.902 177.559 176.600 0.095 0.000 0.988 200 E CA 1.078 57.543 56.400 0.110 0.000 0.811 200 E CB -0.097 29.697 29.700 0.157 0.000 0.746 200 E HN 0.673 nan 8.360 nan 0.000 0.466 201 Q N 0.881 120.724 119.800 0.071 0.000 2.096 201 Q HA -0.144 4.196 4.340 0.000 0.000 0.208 201 Q C 2.583 178.610 176.000 0.045 0.000 0.993 201 Q CA 1.420 57.260 55.803 0.062 0.000 0.862 201 Q CB -0.386 28.378 28.738 0.044 0.000 0.915 201 Q HN 0.446 nan 8.270 nan 0.000 0.416 202 L N -0.291 120.944 121.223 0.019 0.000 2.042 202 L HA -0.194 4.146 4.340 0.000 0.000 0.210 202 L C 2.530 179.382 176.870 -0.029 0.000 1.076 202 L CA 0.950 55.785 54.840 -0.007 0.000 0.749 202 L CB -0.767 41.269 42.059 -0.038 0.000 0.893 202 L HN 0.071 nan 8.230 nan 0.000 0.432 203 V N 0.480 120.369 119.914 -0.043 0.000 2.237 203 V HA -0.315 3.805 4.120 0.000 0.000 0.245 203 V C 2.393 178.388 176.094 -0.165 0.000 1.046 203 V CA 2.002 64.223 62.300 -0.131 0.000 1.007 203 V CB -0.339 31.481 31.823 -0.004 0.000 0.638 203 V HN 0.305 nan 8.190 nan 0.000 0.445 204 I N -0.152 120.421 120.570 0.005 0.000 2.300 204 I HA -0.326 3.844 4.170 0.000 0.000 0.252 204 I C 2.469 178.642 176.117 0.093 0.000 1.119 204 I CA 1.818 63.201 61.300 0.137 0.000 1.384 204 I CB -0.414 37.722 38.000 0.228 0.000 1.062 204 I HN 0.466 nan 8.210 nan 0.000 0.426 205 E N -0.095 120.136 120.200 0.052 0.000 2.216 205 E HA -0.174 4.176 4.350 0.000 0.000 0.192 205 E C 1.955 178.587 176.600 0.054 0.000 0.988 205 E CA 0.725 57.159 56.400 0.057 0.000 0.834 205 E CB -0.040 29.690 29.700 0.051 0.000 0.772 205 E HN 0.448 nan 8.360 nan 0.000 0.479 206 F N 0.447 120.288 119.950 -0.181 0.000 2.113 206 F HA -0.176 4.351 4.527 0.000 0.000 0.297 206 F C 1.570 177.289 175.800 -0.135 0.000 1.103 206 F CA 1.412 59.279 58.000 -0.221 0.000 1.248 206 F CB -0.240 38.493 39.000 -0.446 0.000 0.999 206 F HN -0.010 nan 8.300 nan 0.000 0.475 207 Y N -0.799 119.428 120.300 -0.121 0.000 2.578 207 Y HA -0.094 4.456 4.550 0.000 0.000 0.297 207 Y C 2.652 178.491 175.900 -0.101 0.000 1.176 207 Y CA 0.225 58.189 58.100 -0.226 0.000 1.315 207 Y CB -0.194 38.035 38.460 -0.385 0.000 1.031 207 Y HN 0.196 nan 8.280 nan 0.000 0.524 208 S N 0.404 116.144 115.700 0.067 0.000 2.348 208 S HA -0.099 4.371 4.470 0.000 0.000 0.219 208 S C 1.442 176.045 174.600 0.006 0.000 1.033 208 S CA 0.023 58.260 58.200 0.062 0.000 0.974 208 S CB -0.147 63.088 63.200 0.059 0.000 0.868 208 S HN 0.382 nan 8.310 nan 0.000 0.459 209 R N 0.000 120.476 120.500 -0.040 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 209 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535