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 3ogy_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 0.000 174.949 174.900 0.081 0.000 0.946 2 G CA 0.000 45.134 45.100 0.056 0.000 0.502 3 R N 0.537 121.080 120.500 0.071 0.000 3.716 3 R HA 0.062 4.402 4.340 -0.000 0.000 0.303 3 R C 0.917 177.297 176.300 0.133 0.000 0.831 3 R CA 0.455 56.610 56.100 0.091 0.000 0.969 3 R CB -1.655 28.681 30.300 0.061 0.000 0.957 3 R HN 1.101 nan 8.270 nan 0.000 0.374 4 Y N 2.907 123.212 120.300 0.008 0.000 2.350 4 Y HA -0.464 4.086 4.550 -0.000 0.000 0.421 4 Y C 0.769 176.670 175.900 0.001 0.000 0.887 4 Y CA 1.937 60.037 58.100 0.000 0.000 2.852 4 Y CB -0.651 37.804 38.460 -0.008 0.000 0.839 4 Y HN 0.714 nan 8.280 nan 0.000 0.636 5 I N -0.276 120.017 120.570 -0.463 0.000 6.240 5 I HA 0.063 4.233 4.170 -0.000 0.000 0.126 5 I C 0.107 175.771 176.117 -0.754 0.000 1.823 5 I CA 0.775 61.790 61.300 -0.476 0.000 2.037 5 I CB -1.520 36.370 38.000 -0.184 0.000 3.458 5 I HN 1.101 nan 8.210 nan 0.000 0.169 6 G N 3.690 111.901 108.800 -0.981 0.000 2.317 6 G HA2 0.497 4.457 3.960 -0.000 0.000 0.293 6 G HA3 0.497 4.457 3.960 -0.000 0.000 0.293 6 G C -3.167 171.499 174.900 -0.390 0.000 1.287 6 G CA -0.868 43.856 45.100 -0.628 0.000 0.850 6 G HN 0.019 nan 8.290 nan 0.000 0.515 7 P HA 0.042 nan 4.420 nan 0.000 0.255 7 P C 0.954 178.338 177.300 0.140 0.000 1.132 7 P CA 0.637 63.760 63.100 0.037 0.000 0.766 7 P CB 0.444 32.196 31.700 0.085 0.000 0.715 8 V N 2.554 122.503 119.914 0.059 0.000 2.721 8 V HA -0.001 4.119 4.120 -0.000 0.000 0.236 8 V C 1.252 177.357 176.094 0.017 0.000 1.116 8 V CA 0.690 63.036 62.300 0.076 0.000 1.148 8 V CB -0.646 31.192 31.823 0.025 0.000 0.886 8 V HN 0.378 nan 8.190 nan 0.000 0.490 9 C N 2.846 122.133 119.300 -0.022 0.000 3.260 9 C HA 0.310 4.770 4.460 -0.000 0.000 0.459 9 C C 1.725 176.687 174.990 -0.047 0.000 1.044 9 C CA 1.138 60.123 59.018 -0.055 0.000 1.091 9 C CB -2.310 25.388 27.740 -0.070 0.000 1.536 9 C HN 0.646 nan 8.230 nan 0.000 0.590 10 R N 0.254 120.734 120.500 -0.034 0.000 2.424 10 R HA 0.068 4.408 4.340 -0.000 0.000 0.175 10 R C 1.134 177.413 176.300 -0.034 0.000 0.929 10 R CA 0.027 56.112 56.100 -0.026 0.000 1.790 10 R CB -0.133 30.177 30.300 0.017 0.000 1.653 10 R HN 0.539 nan 8.270 nan 0.000 0.487 11 L N -0.738 120.465 121.223 -0.034 0.000 2.316 11 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 11 L C 2.273 179.102 176.870 -0.068 0.000 1.070 11 L CA 0.167 54.972 54.840 -0.058 0.000 0.820 11 L CB -0.816 41.206 42.059 -0.063 0.000 0.992 11 L HN 0.066 nan 8.230 nan 0.000 0.466 12 C N 0.800 120.054 119.300 -0.077 0.000 2.369 12 C HA -0.203 4.257 4.460 -0.000 0.000 0.273 12 C C 2.946 177.876 174.990 -0.100 0.000 1.172 12 C CA 1.237 60.189 59.018 -0.111 0.000 1.791 12 C CB -0.707 26.956 27.740 -0.128 0.000 2.086 12 C HN 0.396 nan 8.230 nan 0.000 0.459 13 R N -0.574 119.871 120.500 -0.090 0.000 0.606 13 R HA 0.044 4.384 4.340 -0.000 0.000 0.045 13 R C 1.862 178.126 176.300 -0.060 0.000 0.455 13 R CA 0.423 56.469 56.100 -0.090 0.000 2.173 13 R CB -0.782 29.456 30.300 -0.102 0.000 0.492 13 R HN 0.311 nan 8.270 nan 0.000 0.806 14 R N 1.139 121.614 120.500 -0.043 0.000 2.445 14 R HA -0.324 4.016 4.340 -0.000 0.000 0.174 14 R C 1.649 177.929 176.300 -0.032 0.000 0.832 14 R CA 2.657 58.740 56.100 -0.027 0.000 0.288 14 R CB -1.422 28.857 30.300 -0.036 0.000 0.642 14 R HN 0.496 nan 8.270 nan 0.000 0.242 15 E N 0.042 120.212 120.200 -0.049 0.000 2.448 15 E HA 0.021 4.371 4.350 -0.000 0.000 0.203 15 E C 1.284 177.863 176.600 -0.035 0.000 1.046 15 E CA 1.372 57.741 56.400 -0.051 0.000 0.871 15 E CB -0.668 28.995 29.700 -0.061 0.000 0.790 15 E HN 0.667 nan 8.360 nan 0.000 0.545 16 G N -0.431 108.351 108.800 -0.030 0.000 3.377 16 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.304 16 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.304 16 G C 0.226 175.111 174.900 -0.026 0.000 1.366 16 G CA 0.052 45.142 45.100 -0.017 0.000 1.020 16 G HN 0.300 nan 8.290 nan 0.000 0.621 17 V N 2.904 122.809 119.914 -0.015 0.000 2.964 17 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 17 V C 1.273 177.342 176.094 -0.042 0.000 1.363 17 V CA 1.867 64.160 62.300 -0.011 0.000 1.411 17 V CB 0.367 32.192 31.823 0.003 0.000 0.835 17 V HN 0.828 nan 8.190 nan 0.000 0.487 18 K N 4.489 124.855 120.400 -0.056 0.000 2.295 18 K HA 0.560 4.880 4.320 -0.000 0.000 0.270 18 K C -0.578 175.893 176.600 -0.215 0.000 1.011 18 K CA -0.548 55.646 56.287 -0.155 0.000 0.953 18 K CB 0.585 32.978 32.500 -0.179 0.000 0.956 18 K HN 0.531 nan 8.250 nan 0.000 0.477 19 L N 0.888 121.892 121.223 -0.365 0.000 2.409 19 L HA 0.415 4.755 4.340 -0.000 0.000 0.255 19 L C -1.259 175.277 176.870 -0.556 0.000 1.027 19 L CA -0.883 53.759 54.840 -0.331 0.000 0.834 19 L CB 1.028 43.019 42.059 -0.114 0.000 1.426 19 L HN 0.477 nan 8.230 nan 0.000 0.411 20 Y N 1.060 121.319 120.300 -0.070 0.000 2.635 20 Y HA 0.483 5.033 4.550 0.000 0.000 0.373 20 Y C 0.698 176.531 175.900 -0.113 0.000 1.000 20 Y CA -0.543 57.487 58.100 -0.118 0.000 1.219 20 Y CB 0.331 38.713 38.460 -0.129 0.000 1.294 20 Y HN 0.463 nan 8.280 nan 0.000 0.612 21 L N -0.322 120.873 121.223 -0.046 0.000 2.610 21 L HA 0.044 4.384 4.340 -0.000 0.000 0.232 21 L C 1.274 178.128 176.870 -0.027 0.000 1.149 21 L CA 1.053 55.863 54.840 -0.049 0.000 0.872 21 L CB -0.119 41.916 42.059 -0.041 0.000 0.992 21 L HN 0.341 nan 8.230 nan 0.000 0.447 22 K N -0.679 119.712 120.400 -0.015 0.000 2.464 22 K HA 0.286 4.606 4.320 -0.000 0.000 0.206 22 K C 1.366 177.972 176.600 0.009 0.000 1.186 22 K CA 0.437 56.718 56.287 -0.009 0.000 0.990 22 K CB 1.251 33.730 32.500 -0.035 0.000 1.003 22 K HN 0.208 nan 8.250 nan 0.000 0.562 23 G N 2.202 111.008 108.800 0.010 0.000 4.026 23 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.309 23 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.309 23 G C 0.937 175.740 174.900 -0.162 0.000 1.411 23 G CA 0.667 45.757 45.100 -0.017 0.000 1.037 23 G HN 0.317 nan 8.290 nan 0.000 0.687 24 E N 0.504 120.698 120.200 -0.010 0.000 1.999 24 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 24 E C 2.555 179.179 176.600 0.040 0.000 0.995 24 E CA 1.114 57.555 56.400 0.069 0.000 0.825 24 E CB -0.257 29.493 29.700 0.083 0.000 0.777 24 E HN 0.415 nan 8.360 nan 0.000 0.459 25 R N 0.360 120.875 120.500 0.026 0.000 2.133 25 R HA -0.175 4.165 4.340 -0.000 0.000 0.247 25 R C 2.314 178.630 176.300 0.026 0.000 1.151 25 R CA 1.573 57.692 56.100 0.033 0.000 0.971 25 R CB -0.680 29.627 30.300 0.012 0.000 0.866 25 R HN 0.358 nan 8.270 nan 0.000 0.447 26 C N -0.218 119.060 119.300 -0.037 0.000 2.409 26 C HA -0.102 4.358 4.460 -0.000 0.000 0.288 26 C C 2.125 177.187 174.990 0.121 0.000 1.395 26 C CA 0.418 59.403 59.018 -0.055 0.000 1.792 26 C CB -1.290 26.344 27.740 -0.177 0.000 1.847 26 C HN 0.529 nan 8.230 nan 0.000 0.534 27 Y N -0.179 120.236 120.300 0.192 0.000 2.519 27 Y HA -0.001 4.549 4.550 -0.000 0.000 0.287 27 Y C 2.011 177.963 175.900 0.086 0.000 1.128 27 Y CA -0.383 57.810 58.100 0.155 0.000 1.282 27 Y CB -0.084 38.434 38.460 0.098 0.000 1.027 27 Y HN 0.171 nan 8.280 nan 0.000 0.551 28 S N 1.664 117.488 115.700 0.207 0.000 2.614 28 S HA -0.068 4.402 4.470 -0.000 0.000 0.251 28 S C -1.818 172.841 174.600 0.100 0.000 1.388 28 S CA -0.477 57.795 58.200 0.119 0.000 0.973 28 S CB -0.267 62.977 63.200 0.073 0.000 0.926 28 S HN 0.134 nan 8.310 nan 0.000 0.580 29 P HA 0.250 nan 4.420 nan 0.000 0.218 29 P C -0.761 176.559 177.300 0.033 0.000 1.826 29 P CA -0.058 63.071 63.100 0.049 0.000 0.946 29 P CB -0.769 30.954 31.700 0.038 0.000 1.728 30 K N -1.932 118.487 120.400 0.031 0.000 3.413 30 K HA 0.139 4.459 4.320 -0.000 0.000 0.170 30 K C 0.339 176.936 176.600 -0.006 0.000 1.005 30 K CA -0.350 55.943 56.287 0.010 0.000 0.925 30 K CB -0.855 31.651 32.500 0.011 0.000 0.686 30 K HN -0.086 nan 8.250 nan 0.000 0.432 31 C N 1.156 120.448 119.300 -0.014 0.000 2.514 31 C HA 0.282 4.742 4.460 -0.000 0.000 0.289 31 C C 1.830 176.779 174.990 -0.068 0.000 1.458 31 C CA 1.089 60.078 59.018 -0.049 0.000 1.669 31 C CB -2.051 25.639 27.740 -0.083 0.000 1.613 31 C HN 0.865 nan 8.230 nan 0.000 0.594 32 A N -0.667 122.119 122.820 -0.057 0.000 4.414 32 A HA -0.425 3.895 4.320 -0.000 0.000 0.259 32 A C 1.480 178.998 177.584 -0.110 0.000 0.774 32 A CA 2.277 54.267 52.037 -0.079 0.000 1.184 32 A CB -2.100 16.849 19.000 -0.085 0.000 1.070 32 A HN 0.754 nan 8.150 nan 0.000 0.747 33 M N -0.502 119.038 119.600 -0.100 0.000 2.160 33 M HA 0.120 4.600 4.480 -0.000 0.000 0.264 33 M C 1.430 177.692 176.300 -0.064 0.000 1.073 33 M CA 2.632 57.870 55.300 -0.103 0.000 1.142 33 M CB -0.193 32.340 32.600 -0.110 0.000 1.358 33 M HN 0.388 nan 8.290 nan 0.000 0.422 34 E N -0.211 119.967 120.200 -0.037 0.000 2.527 34 E HA -0.110 4.240 4.350 -0.000 0.000 0.204 34 E C 1.110 177.709 176.600 -0.002 0.000 1.132 34 E CA 0.783 57.180 56.400 -0.005 0.000 0.905 34 E CB 0.008 29.718 29.700 0.015 0.000 0.875 34 E HN 0.569 nan 8.360 nan 0.000 0.548 35 R N -1.502 118.983 120.500 -0.024 0.000 2.716 35 R HA 0.285 4.625 4.340 -0.000 0.000 0.186 35 R C 0.046 176.337 176.300 -0.015 0.000 0.830 35 R CA -0.183 55.911 56.100 -0.010 0.000 1.059 35 R CB 0.557 30.847 30.300 -0.018 0.000 1.531 35 R HN -0.162 nan 8.270 nan 0.000 0.633 36 R N 2.656 123.078 120.500 -0.130 0.000 2.415 36 R HA 0.253 4.593 4.340 -0.000 0.000 0.292 36 R C -2.392 173.689 176.300 -0.366 0.000 1.295 36 R CA -1.456 54.431 56.100 -0.355 0.000 1.137 36 R CB 1.681 31.492 30.300 -0.814 0.000 1.135 36 R HN -0.008 nan 8.270 nan 0.000 0.560 37 P HA -0.052 nan 4.420 nan 0.000 0.258 37 P C -1.257 176.085 177.300 0.069 0.000 1.559 37 P CA 0.168 63.266 63.100 -0.004 0.000 0.855 37 P CB -0.249 31.491 31.700 0.067 0.000 1.594 38 Y N -2.934 117.365 120.300 -0.002 0.000 2.442 38 Y HA 0.752 5.302 4.550 -0.000 0.000 0.344 38 Y C -2.860 173.041 175.900 0.001 0.000 0.976 38 Y CA -4.153 53.947 58.100 0.001 0.000 1.040 38 Y CB 0.043 38.507 38.460 0.008 0.000 1.228 38 Y HN -0.287 nan 8.280 nan 0.000 0.451 39 P HA -0.030 nan 4.420 nan 0.000 0.264 39 P C -2.086 175.272 177.300 0.095 0.000 1.179 39 P CA -0.257 62.880 63.100 0.061 0.000 0.763 39 P CB 0.292 32.035 31.700 0.071 0.000 0.806 40 P HA -0.018 nan 4.420 nan 0.000 0.313 40 P C 0.287 177.638 177.300 0.086 0.000 1.332 40 P CA 0.488 63.611 63.100 0.038 0.000 0.777 40 P CB -0.266 31.440 31.700 0.011 0.000 1.599 41 G N -1.494 107.340 108.800 0.057 0.000 2.901 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.654 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.654 41 G C 0.768 175.682 174.900 0.022 0.000 1.550 41 G CA 0.413 45.541 45.100 0.047 0.000 0.978 41 G HN 0.665 nan 8.290 nan 0.000 0.566 42 Q N -0.595 119.160 119.800 -0.075 0.000 2.182 42 Q HA -0.306 4.034 4.340 -0.000 0.000 0.213 42 Q C 1.992 177.860 176.000 -0.220 0.000 1.000 42 Q CA 2.772 58.456 55.803 -0.198 0.000 0.889 42 Q CB -0.113 28.404 28.738 -0.368 0.000 0.932 42 Q HN 0.835 nan 8.270 nan 0.000 0.415 43 H N -1.715 117.377 119.070 0.036 0.000 2.275 43 H HA 0.045 4.601 4.556 -0.000 0.000 0.315 43 H C 1.909 177.255 175.328 0.031 0.000 1.058 43 H CA 1.123 57.185 56.048 0.023 0.000 1.387 43 H CB -0.850 28.923 29.762 0.019 0.000 1.435 43 H HN 0.496 nan 8.280 nan 0.000 0.530 44 G N 1.412 110.338 108.800 0.210 0.000 3.523 44 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.361 44 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.361 44 G C 0.444 175.380 174.900 0.060 0.000 1.349 44 G CA 1.171 46.392 45.100 0.203 0.000 1.173 44 G HN 0.602 nan 8.290 nan 0.000 0.709 45 Q N 1.637 121.349 119.800 -0.148 0.000 2.684 45 Q HA 0.476 4.816 4.340 -0.000 0.000 0.233 45 Q C -0.170 175.773 176.000 -0.094 0.000 1.352 45 Q CA 0.682 56.318 55.803 -0.278 0.000 0.872 45 Q CB -0.285 28.176 28.738 -0.460 0.000 1.674 45 Q HN 0.532 nan 8.270 nan 0.000 0.558 46 K N 1.638 122.016 120.400 -0.037 0.000 2.557 46 K HA 0.226 4.546 4.320 -0.000 0.000 0.261 46 K C -0.914 175.681 176.600 -0.008 0.000 0.932 46 K CA -0.986 55.300 56.287 -0.003 0.000 0.829 46 K CB 2.340 34.866 32.500 0.044 0.000 1.358 46 K HN 0.376 nan 8.250 nan 0.000 0.430 47 R N 2.144 122.638 120.500 -0.011 0.000 3.110 47 R HA -0.044 4.296 4.340 -0.000 0.000 0.347 47 R C -0.364 175.931 176.300 -0.008 0.000 0.931 47 R CA 0.198 56.292 56.100 -0.010 0.000 1.003 47 R CB -0.328 29.966 30.300 -0.009 0.000 0.955 47 R HN 0.635 nan 8.270 nan 0.000 0.405 48 A N 5.885 128.704 122.820 -0.002 0.000 2.524 48 A HA 0.089 4.409 4.320 -0.000 0.000 0.250 48 A C 0.060 177.643 177.584 -0.002 0.000 1.078 48 A CA -0.092 51.946 52.037 0.001 0.000 0.761 48 A CB 0.252 19.258 19.000 0.010 0.000 1.012 48 A HN 0.710 nan 8.150 nan 0.000 0.500 49 R N 1.686 122.183 120.500 -0.005 0.000 2.531 49 R HA 0.192 4.532 4.340 -0.000 0.000 0.273 49 R C 0.570 176.872 176.300 0.004 0.000 1.070 49 R CA -0.676 55.422 56.100 -0.003 0.000 1.112 49 R CB 0.593 30.889 30.300 -0.007 0.000 1.049 49 R HN 0.824 nan 8.270 nan 0.000 0.508 50 R N 2.904 123.409 120.500 0.007 0.000 2.522 50 R HA 0.080 4.420 4.340 -0.000 0.000 0.284 50 R C -2.073 174.237 176.300 0.017 0.000 1.032 50 R CA -1.041 55.067 56.100 0.012 0.000 1.049 50 R CB -0.043 30.265 30.300 0.013 0.000 0.956 50 R HN 0.305 nan 8.270 nan 0.000 0.422 51 P HA 0.024 nan 4.420 nan 0.000 0.271 51 P C -0.563 176.760 177.300 0.039 0.000 1.233 51 P CA -0.058 63.056 63.100 0.024 0.000 0.764 51 P CB 0.707 32.415 31.700 0.014 0.000 0.825 52 S N 1.598 117.332 115.700 0.057 0.000 2.558 52 S HA -0.052 4.418 4.470 -0.000 0.000 0.291 52 S C 0.858 175.516 174.600 0.097 0.000 1.306 52 S CA -0.191 58.058 58.200 0.081 0.000 1.056 52 S CB 0.328 63.596 63.200 0.113 0.000 0.836 52 S HN 0.336 nan 8.310 nan 0.000 0.504 53 D N 0.896 121.351 120.400 0.092 0.000 2.254 53 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 53 D C 1.152 177.542 176.300 0.149 0.000 0.998 53 D CA 1.731 55.790 54.000 0.097 0.000 0.885 53 D CB -0.335 40.516 40.800 0.085 0.000 0.915 53 D HN 0.781 nan 8.370 nan 0.000 0.460 54 Y N 1.026 121.355 120.300 0.048 0.000 2.114 54 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 54 Y C 2.271 178.237 175.900 0.110 0.000 1.119 54 Y CA 1.512 59.658 58.100 0.077 0.000 1.108 54 Y CB -0.930 37.563 38.460 0.054 0.000 0.995 54 Y HN -0.040 nan 8.280 nan 0.000 0.491 55 A N 0.301 123.133 122.820 0.021 0.000 1.893 55 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 55 A C 2.366 179.886 177.584 -0.107 0.000 1.309 55 A CA 3.493 55.487 52.037 -0.072 0.000 0.681 55 A CB -1.685 17.324 19.000 0.014 0.000 0.842 55 A HN 0.410 nan 8.150 nan 0.000 0.468 56 V N -0.469 119.424 119.914 -0.036 0.000 2.238 56 V HA -0.430 3.690 4.120 -0.000 0.000 0.253 56 V C 2.563 178.623 176.094 -0.056 0.000 1.050 56 V CA 2.998 65.280 62.300 -0.029 0.000 1.045 56 V CB -1.031 30.799 31.823 0.011 0.000 0.670 56 V HN 0.634 nan 8.190 nan 0.000 0.469 57 R N -0.629 119.865 120.500 -0.010 0.000 2.133 57 R HA -0.161 4.179 4.340 -0.000 0.000 0.247 57 R C 2.197 178.459 176.300 -0.064 0.000 1.151 57 R CA 1.652 57.781 56.100 0.049 0.000 0.971 57 R CB -0.703 29.716 30.300 0.198 0.000 0.866 57 R HN 0.532 nan 8.270 nan 0.000 0.447 58 L N 0.441 121.536 121.223 -0.213 0.000 1.932 58 L HA -0.279 4.061 4.340 -0.000 0.000 0.217 58 L C 2.205 178.786 176.870 -0.483 0.000 1.077 58 L CA 1.657 56.172 54.840 -0.541 0.000 0.765 58 L CB -0.300 41.474 42.059 -0.473 0.000 0.888 58 L HN 0.247 nan 8.230 nan 0.000 0.433 59 R N -0.118 120.209 120.500 -0.288 0.000 2.133 59 R HA -0.292 4.048 4.340 -0.000 0.000 0.245 59 R C 1.977 178.159 176.300 -0.197 0.000 1.137 59 R CA 2.064 58.038 56.100 -0.209 0.000 0.947 59 R CB -1.062 29.162 30.300 -0.127 0.000 0.865 59 R HN 0.445 nan 8.270 nan 0.000 0.437 60 E N 1.074 121.182 120.200 -0.154 0.000 2.055 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.209 60 E C 1.923 178.444 176.600 -0.132 0.000 1.036 60 E CA 1.975 58.315 56.400 -0.100 0.000 0.849 60 E CB -0.249 29.421 29.700 -0.049 0.000 0.767 60 E HN 0.195 nan 8.360 nan 0.000 0.461 61 K N 0.024 120.281 120.400 -0.239 0.000 2.032 61 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 61 K C 1.942 178.304 176.600 -0.395 0.000 1.048 61 K CA 1.666 57.781 56.287 -0.287 0.000 0.927 61 K CB -0.249 31.916 32.500 -0.558 0.000 0.712 61 K HN 0.141 nan 8.250 nan 0.000 0.441 62 Q N 1.077 120.618 119.800 -0.431 0.000 2.181 62 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 62 Q C 2.059 177.913 176.000 -0.244 0.000 0.980 62 Q CA 1.423 57.007 55.803 -0.365 0.000 0.862 62 Q CB -0.133 28.420 28.738 -0.309 0.000 0.905 62 Q HN 0.413 nan 8.270 nan 0.000 0.429 63 K N -0.012 120.287 120.400 -0.168 0.000 1.967 63 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 63 K C 2.033 178.615 176.600 -0.030 0.000 1.044 63 K CA 0.750 56.987 56.287 -0.083 0.000 0.942 63 K CB -0.353 32.117 32.500 -0.049 0.000 0.726 63 K HN 0.070 nan 8.250 nan 0.000 0.440 64 L N 2.205 123.436 121.223 0.014 0.000 2.011 64 L HA -0.303 4.037 4.340 -0.000 0.000 0.225 64 L C 2.294 179.253 176.870 0.149 0.000 1.084 64 L CA 1.993 56.910 54.840 0.128 0.000 0.791 64 L CB -0.968 41.213 42.059 0.203 0.000 0.898 64 L HN 0.271 nan 8.230 nan 0.000 0.440 65 R N -0.807 119.619 120.500 -0.124 0.000 2.082 65 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 65 R C 2.438 178.712 176.300 -0.045 0.000 1.136 65 R CA 2.041 57.942 56.100 -0.333 0.000 0.935 65 R CB -0.258 29.435 30.300 -1.011 0.000 0.842 65 R HN 0.376 nan 8.270 nan 0.000 0.430 66 R N 0.143 120.586 120.500 -0.095 0.000 2.159 66 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 66 R C 2.305 178.628 176.300 0.038 0.000 1.131 66 R CA 1.563 57.638 56.100 -0.043 0.000 0.982 66 R CB -0.360 29.886 30.300 -0.090 0.000 0.868 66 R HN 0.355 nan 8.270 nan 0.000 0.453 67 I N -0.435 120.193 120.570 0.097 0.000 2.076 67 I HA -0.314 3.856 4.170 -0.000 0.000 0.237 67 I C 1.283 177.448 176.117 0.079 0.000 1.059 67 I CA 1.477 62.838 61.300 0.102 0.000 1.317 67 I CB -0.258 37.858 38.000 0.193 0.000 1.037 67 I HN 0.149 nan 8.210 nan 0.000 0.398 68 Y N 1.432 121.737 120.300 0.008 0.000 2.519 68 Y HA 0.182 4.732 4.550 -0.000 0.000 0.311 68 Y C 1.582 177.496 175.900 0.022 0.000 1.207 68 Y CA 0.027 58.132 58.100 0.009 0.000 1.289 68 Y CB -1.209 37.278 38.460 0.045 0.000 1.059 68 Y HN 0.288 nan 8.280 nan 0.000 0.507 69 G N 1.655 110.542 108.800 0.146 0.000 2.357 69 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.282 69 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.282 69 G C -0.156 174.822 174.900 0.129 0.000 0.910 69 G CA 0.383 45.547 45.100 0.108 0.000 1.267 69 G HN 0.462 nan 8.290 nan 0.000 0.476 70 I N 0.237 120.896 120.570 0.148 0.000 2.730 70 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 70 I C 0.931 177.131 176.117 0.138 0.000 1.089 70 I CA -0.845 60.553 61.300 0.163 0.000 1.041 70 I CB 1.897 40.035 38.000 0.231 0.000 1.235 70 I HN 0.416 nan 8.210 nan 0.000 0.423 71 S N 3.756 119.534 115.700 0.130 0.000 2.558 71 S HA -0.049 4.421 4.470 -0.000 0.000 0.293 71 S C 0.970 175.661 174.600 0.152 0.000 1.292 71 S CA -0.138 58.128 58.200 0.111 0.000 1.063 71 S CB 1.252 64.511 63.200 0.098 0.000 0.831 71 S HN 0.766 nan 8.310 nan 0.000 0.499 72 E N 2.498 122.758 120.200 0.100 0.000 2.147 72 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 72 E C 1.916 178.639 176.600 0.204 0.000 1.005 72 E CA 1.901 58.378 56.400 0.128 0.000 0.810 72 E CB -0.283 29.457 29.700 0.067 0.000 0.736 72 E HN 0.790 nan 8.360 nan 0.000 0.460 73 R N 0.586 121.169 120.500 0.139 0.000 2.127 73 R HA -0.176 4.164 4.340 -0.000 0.000 0.228 73 R C 2.399 178.799 176.300 0.168 0.000 1.125 73 R CA 2.604 58.776 56.100 0.120 0.000 0.904 73 R CB -1.067 29.281 30.300 0.079 0.000 0.831 73 R HN 0.336 nan 8.270 nan 0.000 0.431 74 Q N -0.996 118.903 119.800 0.164 0.000 2.133 74 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 74 Q C 2.088 178.233 176.000 0.241 0.000 0.991 74 Q CA 2.099 58.001 55.803 0.165 0.000 0.867 74 Q CB -0.371 28.451 28.738 0.140 0.000 0.911 74 Q HN 0.406 nan 8.270 nan 0.000 0.417 75 F N 0.981 121.033 119.950 0.171 0.000 2.091 75 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 75 F C 2.520 178.558 175.800 0.397 0.000 1.103 75 F CA 2.076 60.245 58.000 0.282 0.000 1.228 75 F CB -0.043 39.106 39.000 0.248 0.000 0.984 75 F HN -0.092 nan 8.300 nan 0.000 0.477 76 R N 0.483 121.280 120.500 0.496 0.000 2.066 76 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 76 R C 2.128 178.526 176.300 0.162 0.000 1.131 76 R CA 1.780 58.069 56.100 0.316 0.000 0.955 76 R CB -0.441 29.931 30.300 0.119 0.000 0.851 76 R HN 0.263 nan 8.270 nan 0.000 0.432 77 N N 0.802 119.581 118.700 0.131 0.000 2.091 77 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 77 N C 1.814 177.390 175.510 0.110 0.000 1.021 77 N CA 1.600 54.703 53.050 0.088 0.000 0.862 77 N CB -0.357 38.174 38.487 0.074 0.000 1.018 77 N HN 0.264 nan 8.380 nan 0.000 0.429 78 L N -0.088 121.226 121.223 0.153 0.000 1.955 78 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 78 L C 2.243 179.229 176.870 0.194 0.000 1.072 78 L CA 1.324 56.273 54.840 0.183 0.000 0.755 78 L CB -0.734 41.466 42.059 0.234 0.000 0.888 78 L HN 0.047 nan 8.230 nan 0.000 0.432 79 F N 1.006 120.880 119.950 -0.128 0.000 2.037 79 F HA -0.384 4.143 4.527 0.000 0.000 0.296 79 F C 2.760 178.445 175.800 -0.192 0.000 1.132 79 F CA 2.009 59.667 58.000 -0.570 0.000 1.211 79 F CB -0.142 38.505 39.000 -0.589 0.000 0.951 79 F HN 0.122 nan 8.300 nan 0.000 0.503 80 E N 0.300 120.710 120.200 0.350 0.000 2.086 80 E HA -0.349 4.001 4.350 -0.000 0.000 0.200 80 E C 1.986 178.656 176.600 0.116 0.000 1.012 80 E CA 1.847 58.376 56.400 0.214 0.000 0.812 80 E CB -0.846 28.897 29.700 0.072 0.000 0.743 80 E HN 0.691 nan 8.360 nan 0.000 0.453 81 E N 0.744 120.993 120.200 0.081 0.000 2.070 81 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 81 E C 2.000 178.613 176.600 0.023 0.000 1.004 81 E CA 1.662 58.088 56.400 0.043 0.000 0.805 81 E CB -0.137 29.587 29.700 0.040 0.000 0.744 81 E HN 0.235 nan 8.360 nan 0.000 0.451 82 A N 0.195 123.016 122.820 0.002 0.000 1.898 82 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 82 A C 2.377 179.934 177.584 -0.044 0.000 1.181 82 A CA 1.766 53.776 52.037 -0.045 0.000 0.620 82 A CB -0.631 18.305 19.000 -0.107 0.000 0.819 82 A HN 0.336 nan 8.150 nan 0.000 0.442 83 S N 0.403 116.094 115.700 -0.016 0.000 2.359 83 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 83 S C 1.982 176.602 174.600 0.033 0.000 1.035 83 S CA 1.546 59.772 58.200 0.044 0.000 1.018 83 S CB -0.234 63.073 63.200 0.179 0.000 0.876 83 S HN 0.533 nan 8.310 nan 0.000 0.448 84 K N 1.542 121.962 120.400 0.034 0.000 2.025 84 K HA 0.072 4.392 4.320 -0.000 0.000 0.207 84 K C 0.850 177.455 176.600 0.009 0.000 1.049 84 K CA 0.667 56.966 56.287 0.020 0.000 0.933 84 K CB -0.345 32.166 32.500 0.019 0.000 0.714 84 K HN 0.317 nan 8.250 nan 0.000 0.438 85 K N 2.327 122.729 120.400 0.004 0.000 2.448 85 K HA -0.017 4.303 4.320 -0.000 0.000 0.278 85 K C -0.112 176.485 176.600 -0.005 0.000 1.009 85 K CA 0.087 56.372 56.287 -0.003 0.000 0.995 85 K CB 0.492 32.987 32.500 -0.007 0.000 0.917 85 K HN -0.114 nan 8.250 nan 0.000 0.481 86 K N 2.048 122.446 120.400 -0.003 0.000 2.416 86 K HA 0.194 4.514 4.320 -0.000 0.000 0.283 86 K C 0.477 177.072 176.600 -0.007 0.000 1.037 86 K CA 0.182 56.467 56.287 -0.003 0.000 0.995 86 K CB 0.506 33.006 32.500 -0.001 0.000 0.938 86 K HN 0.913 nan 8.250 nan 0.000 0.475 87 G N 0.025 108.820 108.800 -0.008 0.000 2.354 87 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.582 87 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.582 87 G C -1.182 173.707 174.900 -0.018 0.000 1.316 87 G CA -1.037 44.056 45.100 -0.012 0.000 0.995 87 G HN 0.253 nan 8.290 nan 0.000 0.573 88 V N 1.851 121.753 119.914 -0.020 0.000 2.416 88 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 88 V C 1.961 178.027 176.094 -0.047 0.000 1.007 88 V CA 1.314 63.599 62.300 -0.025 0.000 1.102 88 V CB 0.213 32.024 31.823 -0.019 0.000 1.035 88 V HN 0.906 nan 8.190 nan 0.000 0.473 89 T N 4.170 118.686 114.554 -0.064 0.000 2.897 89 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 89 T C 1.975 176.576 174.700 -0.165 0.000 1.084 89 T CA 1.361 63.382 62.100 -0.131 0.000 1.123 89 T CB -0.100 68.671 68.868 -0.162 0.000 0.865 89 T HN 0.850 nan 8.240 nan 0.000 0.496 90 G N 1.209 109.948 108.800 -0.101 0.000 2.511 90 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 90 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 90 G C 1.864 176.735 174.900 -0.049 0.000 1.218 90 G CA 1.046 46.107 45.100 -0.065 0.000 0.788 90 G HN 0.472 nan 8.290 nan 0.000 0.560 91 S N -0.082 115.588 115.700 -0.051 0.000 2.365 91 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 91 S C 2.657 177.209 174.600 -0.081 0.000 1.037 91 S CA 1.785 59.947 58.200 -0.063 0.000 1.060 91 S CB -0.556 62.611 63.200 -0.055 0.000 0.974 91 S HN 0.250 nan 8.310 nan 0.000 0.427 92 V N 1.610 121.483 119.914 -0.068 0.000 2.317 92 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 92 V C 1.874 177.928 176.094 -0.066 0.000 1.065 92 V CA 2.279 64.540 62.300 -0.065 0.000 1.049 92 V CB -1.142 30.651 31.823 -0.051 0.000 0.651 92 V HN 0.576 nan 8.190 nan 0.000 0.450 93 F N 0.349 120.140 119.950 -0.265 0.000 2.192 93 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 93 F C 1.971 177.591 175.800 -0.301 0.000 1.079 93 F CA 1.516 59.311 58.000 -0.341 0.000 1.303 93 F CB 0.016 38.706 39.000 -0.517 0.000 1.024 93 F HN 0.096 nan 8.300 nan 0.000 0.494 94 L N -0.280 120.730 121.223 -0.356 0.000 2.095 94 L HA 0.035 4.375 4.340 -0.000 0.000 0.204 94 L C 2.913 179.623 176.870 -0.266 0.000 1.080 94 L CA 1.114 55.719 54.840 -0.391 0.000 0.759 94 L CB -1.520 40.400 42.059 -0.231 0.000 0.914 94 L HN 0.176 nan 8.230 nan 0.000 0.439 95 G N 0.746 109.434 108.800 -0.186 0.000 2.529 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 95 G C 1.487 176.333 174.900 -0.090 0.000 1.177 95 G CA 0.932 45.952 45.100 -0.133 0.000 0.773 95 G HN 0.128 nan 8.290 nan 0.000 0.573 96 L N 0.178 121.336 121.223 -0.108 0.000 2.072 96 L HA 0.179 4.519 4.340 -0.000 0.000 0.205 96 L C 2.942 179.743 176.870 -0.115 0.000 1.079 96 L CA 0.667 55.458 54.840 -0.082 0.000 0.752 96 L CB -1.496 40.525 42.059 -0.063 0.000 0.906 96 L HN 0.206 nan 8.230 nan 0.000 0.436 97 L N -0.243 120.812 121.223 -0.281 0.000 2.089 97 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 97 L C 2.565 179.442 176.870 0.011 0.000 1.079 97 L CA 1.376 55.983 54.840 -0.388 0.000 0.758 97 L CB -0.125 41.397 42.059 -0.894 0.000 0.891 97 L HN 0.285 nan 8.230 nan 0.000 0.433 98 E N -0.842 119.382 120.200 0.040 0.000 2.170 98 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 98 E C 2.116 178.844 176.600 0.214 0.000 0.981 98 E CA 0.611 57.115 56.400 0.173 0.000 0.830 98 E CB 0.155 29.854 29.700 -0.002 0.000 0.775 98 E HN 0.169 nan 8.360 nan 0.000 0.470 99 S N 0.320 116.089 115.700 0.116 0.000 2.595 99 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 99 S C 0.585 175.201 174.600 0.026 0.000 0.974 99 S CA 0.127 58.347 58.200 0.032 0.000 0.942 99 S CB -0.190 62.972 63.200 -0.064 0.000 0.766 99 S HN 0.137 nan 8.310 nan 0.000 0.536 100 R N 0.919 121.476 120.500 0.096 0.000 2.570 100 R HA 0.076 4.416 4.340 -0.000 0.000 0.277 100 R C 1.239 177.603 176.300 0.106 0.000 1.039 100 R CA -0.329 55.836 56.100 0.108 0.000 1.065 100 R CB 0.247 30.627 30.300 0.133 0.000 0.964 100 R HN 0.137 nan 8.270 nan 0.000 0.428 101 L N 3.336 124.611 121.223 0.085 0.000 1.970 101 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 101 L C 1.794 178.692 176.870 0.047 0.000 1.071 101 L CA 2.185 57.036 54.840 0.019 0.000 0.751 101 L CB -0.466 41.576 42.059 -0.028 0.000 0.889 101 L HN 0.778 nan 8.230 nan 0.000 0.432 102 D N -1.850 118.590 120.400 0.067 0.000 2.403 102 D HA -0.203 4.437 4.640 -0.000 0.000 0.227 102 D C 1.560 177.922 176.300 0.103 0.000 0.995 102 D CA 1.189 55.232 54.000 0.071 0.000 0.928 102 D CB -0.586 40.253 40.800 0.064 0.000 0.887 102 D HN 0.589 nan 8.370 nan 0.000 0.529 103 N N -0.260 118.520 118.700 0.133 0.000 2.414 103 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 103 N C 1.693 177.353 175.510 0.249 0.000 1.039 103 N CA 1.053 54.206 53.050 0.173 0.000 0.889 103 N CB 0.034 38.634 38.487 0.188 0.000 1.085 103 N HN -0.077 nan 8.380 nan 0.000 0.442 104 V N 0.699 120.764 119.914 0.252 0.000 2.277 104 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 104 V C 2.285 178.505 176.094 0.210 0.000 1.067 104 V CA 1.722 64.202 62.300 0.300 0.000 1.047 104 V CB -0.738 31.259 31.823 0.290 0.000 0.649 104 V HN 0.234 nan 8.190 nan 0.000 0.447 105 V N -1.174 118.801 119.914 0.102 0.000 2.287 105 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 105 V C 2.168 178.400 176.094 0.230 0.000 1.053 105 V CA 2.703 65.018 62.300 0.024 0.000 1.027 105 V CB -0.715 31.059 31.823 -0.082 0.000 0.646 105 V HN 0.704 nan 8.190 nan 0.000 0.447 106 Y N 0.603 120.970 120.300 0.112 0.000 2.224 106 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 106 Y C 2.711 178.680 175.900 0.115 0.000 1.146 106 Y CA 1.581 59.747 58.100 0.109 0.000 1.182 106 Y CB -0.129 38.364 38.460 0.055 0.000 0.983 106 Y HN 0.011 nan 8.280 nan 0.000 0.524 107 R N 0.009 120.644 120.500 0.224 0.000 2.081 107 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 107 R C 1.118 177.418 176.300 0.000 0.000 1.131 107 R CA 0.917 57.087 56.100 0.118 0.000 0.960 107 R CB -0.811 29.649 30.300 0.268 0.000 0.856 107 R HN 0.296 nan 8.270 nan 0.000 0.436 108 L N 0.393 121.693 121.223 0.130 0.000 2.862 108 L HA 0.175 4.515 4.340 -0.000 0.000 0.240 108 L C 1.433 178.333 176.870 0.051 0.000 1.283 108 L CA 0.831 55.754 54.840 0.138 0.000 1.117 108 L CB -0.039 42.264 42.059 0.406 0.000 1.444 108 L HN 0.433 nan 8.230 nan 0.000 0.456 109 G N -0.536 108.219 108.800 -0.075 0.000 3.078 109 G HA2 -0.488 3.472 3.960 -0.000 0.000 0.227 109 G HA3 -0.488 3.472 3.960 -0.000 0.000 0.227 109 G C 1.209 176.067 174.900 -0.070 0.000 1.306 109 G CA 0.645 45.641 45.100 -0.174 0.000 0.841 109 G HN 0.306 nan 8.290 nan 0.000 0.530 110 F N 1.794 121.703 119.950 -0.068 0.000 2.065 110 F HA -0.038 4.489 4.527 -0.000 0.000 0.288 110 F C 2.215 178.009 175.800 -0.010 0.000 1.063 110 F CA 2.127 60.112 58.000 -0.026 0.000 1.285 110 F CB -0.941 38.063 39.000 0.007 0.000 0.980 110 F HN 0.817 nan 8.300 nan 0.000 0.493 111 A N -1.129 121.809 122.820 0.196 0.000 2.350 111 A HA 0.613 4.933 4.320 -0.000 0.000 0.318 111 A C 0.605 178.236 177.584 0.077 0.000 1.132 111 A CA -0.049 52.079 52.037 0.151 0.000 0.811 111 A CB 1.349 20.480 19.000 0.218 0.000 1.313 111 A HN -0.014 nan 8.150 nan 0.000 0.454 112 V N 0.533 120.519 119.914 0.120 0.000 2.379 112 V HA 0.069 4.189 4.120 -0.000 0.000 0.243 112 V C 1.141 177.437 176.094 0.337 0.000 1.035 112 V CA 2.303 64.675 62.300 0.119 0.000 1.035 112 V CB 0.034 31.909 31.823 0.088 0.000 0.673 112 V HN 1.144 nan 8.190 nan 0.000 0.457 113 S N -1.259 114.643 115.700 0.336 0.000 2.621 113 S HA 0.439 4.909 4.470 -0.000 0.000 0.302 113 S C 0.719 175.417 174.600 0.163 0.000 1.093 113 S CA -0.628 57.740 58.200 0.280 0.000 1.017 113 S CB 1.628 64.880 63.200 0.088 0.000 1.077 113 S HN 0.330 nan 8.310 nan 0.000 0.517 114 R N 0.463 120.723 120.500 -0.400 0.000 2.105 114 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 114 R C 2.454 178.705 176.300 -0.081 0.000 1.135 114 R CA 1.501 57.364 56.100 -0.395 0.000 0.967 114 R CB -0.234 29.732 30.300 -0.558 0.000 0.861 114 R HN 0.672 nan 8.270 nan 0.000 0.442 115 R N 0.239 120.708 120.500 -0.052 0.000 2.070 115 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 115 R C 2.380 178.709 176.300 0.048 0.000 1.138 115 R CA 1.745 57.847 56.100 0.004 0.000 0.936 115 R CB -0.518 29.781 30.300 -0.002 0.000 0.839 115 R HN 0.339 nan 8.270 nan 0.000 0.429 116 Q N 0.689 120.532 119.800 0.072 0.000 2.152 116 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 116 Q C 1.973 178.050 176.000 0.129 0.000 0.985 116 Q CA 1.966 57.830 55.803 0.102 0.000 0.863 116 Q CB -0.123 28.683 28.738 0.112 0.000 0.904 116 Q HN 0.387 nan 8.270 nan 0.000 0.422 117 A N 0.993 123.904 122.820 0.150 0.000 1.841 117 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 117 A C 2.060 179.709 177.584 0.108 0.000 1.199 117 A CA 1.652 53.785 52.037 0.159 0.000 0.621 117 A CB -0.800 18.329 19.000 0.215 0.000 0.835 117 A HN 0.460 nan 8.150 nan 0.000 0.445 118 R N -0.918 119.628 120.500 0.077 0.000 2.196 118 R HA -0.338 4.002 4.340 -0.000 0.000 0.244 118 R C 2.611 178.934 176.300 0.038 0.000 1.121 118 R CA 2.555 58.682 56.100 0.046 0.000 0.930 118 R CB -0.538 29.782 30.300 0.033 0.000 0.890 118 R HN 0.812 nan 8.270 nan 0.000 0.435 119 Q N 0.588 120.429 119.800 0.068 0.000 2.133 119 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 119 Q C 2.068 178.201 176.000 0.221 0.000 0.991 119 Q CA 1.911 57.788 55.803 0.122 0.000 0.867 119 Q CB -0.221 28.639 28.738 0.204 0.000 0.911 119 Q HN 0.438 nan 8.270 nan 0.000 0.417 120 L N -0.236 121.103 121.223 0.194 0.000 1.994 120 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 120 L C 2.469 179.404 176.870 0.108 0.000 1.071 120 L CA 1.364 56.334 54.840 0.217 0.000 0.745 120 L CB -0.659 41.517 42.059 0.195 0.000 0.892 120 L HN 0.231 nan 8.230 nan 0.000 0.431 121 V N -1.067 118.874 119.914 0.045 0.000 2.295 121 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 121 V C 2.669 178.737 176.094 -0.043 0.000 1.049 121 V CA 1.495 63.790 62.300 -0.008 0.000 1.024 121 V CB -0.869 30.945 31.823 -0.015 0.000 0.648 121 V HN 0.403 nan 8.190 nan 0.000 0.447 122 R N 0.065 120.514 120.500 -0.085 0.000 2.091 122 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 122 R C 2.088 178.239 176.300 -0.249 0.000 1.136 122 R CA 1.708 57.699 56.100 -0.181 0.000 0.959 122 R CB -0.899 29.237 30.300 -0.273 0.000 0.856 122 R HN 0.644 nan 8.270 nan 0.000 0.437 123 H N -0.634 118.347 119.070 -0.148 0.000 2.556 123 H HA 0.083 4.639 4.556 -0.000 0.000 0.273 123 H C 1.036 176.177 175.328 -0.312 0.000 1.030 123 H CA 0.782 56.653 56.048 -0.294 0.000 1.156 123 H CB -0.162 29.278 29.762 -0.537 0.000 1.326 123 H HN 0.464 nan 8.280 nan 0.000 0.609 124 G N 1.136 109.891 108.800 -0.074 0.000 2.200 124 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.268 124 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.268 124 G C 1.010 175.939 174.900 0.049 0.000 0.986 124 G CA 1.022 46.109 45.100 -0.021 0.000 0.677 124 G HN 0.473 nan 8.290 nan 0.000 0.532 125 H N 0.059 119.168 119.070 0.064 0.000 2.390 125 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 125 H C 2.120 177.457 175.328 0.015 0.000 1.106 125 H CA 1.442 57.518 56.048 0.047 0.000 1.297 125 H CB -0.125 29.676 29.762 0.064 0.000 1.375 125 H HN 0.509 nan 8.280 nan 0.000 0.509 126 I N -0.375 120.256 120.570 0.102 0.000 3.276 126 I HA 0.244 4.414 4.170 -0.000 0.000 0.306 126 I C 1.199 177.292 176.117 -0.039 0.000 1.060 126 I CA 0.130 61.411 61.300 -0.031 0.000 1.133 126 I CB 0.927 38.844 38.000 -0.138 0.000 1.473 126 I HN 0.107 nan 8.210 nan 0.000 0.649 127 T N 0.696 115.195 114.554 -0.092 0.000 2.661 127 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 127 T C -1.730 172.901 174.700 -0.116 0.000 1.441 127 T CA -0.368 61.688 62.100 -0.074 0.000 0.999 127 T CB 1.380 70.233 68.868 -0.025 0.000 1.650 127 T HN 0.405 nan 8.240 nan 0.000 0.489 128 V N 1.949 121.807 119.914 -0.093 0.000 3.147 128 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 128 V C -0.275 175.791 176.094 -0.047 0.000 1.302 128 V CA -0.872 61.365 62.300 -0.104 0.000 1.015 128 V CB 2.191 33.893 31.823 -0.201 0.000 1.086 128 V HN 1.079 nan 8.190 nan 0.000 0.437 129 N N 2.974 121.657 118.700 -0.027 0.000 2.691 129 N HA -0.299 4.441 4.740 -0.000 0.000 0.257 129 N C 0.905 176.419 175.510 0.006 0.000 0.966 129 N CA 1.331 54.381 53.050 -0.001 0.000 0.810 129 N CB -0.462 38.029 38.487 0.007 0.000 0.932 129 N HN 1.416 nan 8.380 nan 0.000 0.546 130 G N -0.067 108.735 108.800 0.004 0.000 4.045 130 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 130 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 130 G C -0.139 174.765 174.900 0.006 0.000 1.772 130 G CA -0.011 45.095 45.100 0.009 0.000 1.264 130 G HN 0.393 nan 8.290 nan 0.000 0.609 131 R N 2.127 122.633 120.500 0.010 0.000 2.640 131 R HA 0.519 4.859 4.340 -0.000 0.000 0.270 131 R C 0.810 177.111 176.300 0.003 0.000 1.024 131 R CA 0.443 56.551 56.100 0.013 0.000 1.085 131 R CB 0.161 30.476 30.300 0.024 0.000 0.963 131 R HN 0.827 nan 8.270 nan 0.000 0.426 132 R N 0.448 120.953 120.500 0.007 0.000 2.490 132 R HA 0.432 4.772 4.340 -0.000 0.000 0.280 132 R C -0.811 175.490 176.300 0.003 0.000 1.077 132 R CA -0.553 55.546 56.100 -0.001 0.000 1.065 132 R CB 0.524 30.831 30.300 0.011 0.000 1.003 132 R HN 0.266 nan 8.270 nan 0.000 0.470 133 V N 2.697 122.601 119.914 -0.017 0.000 2.447 133 V HA 0.180 4.300 4.120 -0.000 0.000 0.292 133 V C -0.807 175.288 176.094 0.001 0.000 1.021 133 V CA -0.781 61.526 62.300 0.011 0.000 0.850 133 V CB 1.587 33.397 31.823 -0.023 0.000 1.005 133 V HN 1.010 nan 8.190 nan 0.000 0.426 134 D N 4.155 124.564 120.400 0.015 0.000 2.722 134 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 134 D C -0.159 176.146 176.300 0.008 0.000 1.249 134 D CA -0.331 53.662 54.000 -0.012 0.000 0.830 134 D CB 0.419 41.196 40.800 -0.039 0.000 1.025 134 D HN 0.173 nan 8.370 nan 0.000 0.486 135 L N 1.201 122.459 121.223 0.059 0.000 2.360 135 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 135 L C -1.558 175.369 176.870 0.095 0.000 1.066 135 L CA -2.448 52.446 54.840 0.089 0.000 0.929 135 L CB 1.106 43.261 42.059 0.160 0.000 1.306 135 L HN -0.196 nan 8.230 nan 0.000 0.434 136 P HA -0.209 nan 4.420 nan 0.000 0.218 136 P C 1.506 178.858 177.300 0.087 0.000 1.154 136 P CA 1.550 64.684 63.100 0.057 0.000 0.872 136 P CB 0.266 31.990 31.700 0.040 0.000 0.790 137 S N -2.974 112.775 115.700 0.081 0.000 2.507 137 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 137 S C 0.764 175.425 174.600 0.103 0.000 0.988 137 S CA -0.167 58.079 58.200 0.077 0.000 0.944 137 S CB -1.601 61.626 63.200 0.044 0.000 0.762 137 S HN 0.206 nan 8.310 nan 0.000 0.526 138 Y N 3.140 123.433 120.300 -0.012 0.000 2.805 138 Y HA 0.055 4.605 4.550 -0.000 0.000 0.331 138 Y C 0.573 176.446 175.900 -0.044 0.000 1.241 138 Y CA -0.442 57.641 58.100 -0.028 0.000 1.546 138 Y CB 0.332 38.772 38.460 -0.034 0.000 1.248 138 Y HN 0.086 nan 8.280 nan 0.000 0.559 139 R N 6.189 126.827 120.500 0.229 0.000 2.287 139 R HA 0.243 4.583 4.340 -0.000 0.000 0.327 139 R C -1.037 175.416 176.300 0.255 0.000 1.109 139 R CA -0.613 55.586 56.100 0.166 0.000 1.013 139 R CB 0.500 30.797 30.300 -0.005 0.000 1.126 139 R HN 0.486 nan 8.270 nan 0.000 0.503 140 V N 4.474 124.443 119.914 0.092 0.000 2.529 140 V HA 0.047 4.167 4.120 -0.000 0.000 0.292 140 V C 1.169 177.016 176.094 -0.412 0.000 1.028 140 V CA 0.146 62.336 62.300 -0.183 0.000 1.074 140 V CB 0.172 31.741 31.823 -0.422 0.000 0.958 140 V HN 0.657 nan 8.190 nan 0.000 0.481 141 R N 4.941 125.311 120.500 -0.217 0.000 2.527 141 R HA 0.424 4.764 4.340 -0.000 0.000 0.236 141 R C -2.488 173.748 176.300 -0.106 0.000 1.257 141 R CA -1.750 54.257 56.100 -0.156 0.000 1.088 141 R CB 0.030 30.320 30.300 -0.016 0.000 1.396 141 R HN 0.424 nan 8.270 nan 0.000 0.571 142 P HA 0.169 nan 4.420 nan 0.000 0.293 142 P C -0.734 176.674 177.300 0.181 0.000 1.300 142 P CA 0.055 63.313 63.100 0.264 0.000 0.792 142 P CB 1.109 32.933 31.700 0.206 0.000 0.925 143 G N 2.053 110.983 108.800 0.217 0.000 2.742 143 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.257 143 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.257 143 G C -1.061 173.903 174.900 0.107 0.000 1.143 143 G CA -0.709 44.474 45.100 0.139 0.000 1.064 143 G HN 0.456 nan 8.290 nan 0.000 0.529 144 D N 0.099 120.574 120.400 0.125 0.000 2.732 144 D HA 0.425 5.065 4.640 -0.000 0.000 0.229 144 D C -0.131 176.211 176.300 0.069 0.000 1.152 144 D CA -0.593 53.449 54.000 0.069 0.000 0.854 144 D CB 1.357 42.169 40.800 0.020 0.000 1.590 144 D HN 0.335 nan 8.370 nan 0.000 0.468 145 E N 0.953 121.174 120.200 0.034 0.000 1.993 145 E HA 0.249 4.599 4.350 -0.000 0.000 0.271 145 E C -0.208 176.396 176.600 0.006 0.000 1.008 145 E CA -0.505 55.916 56.400 0.035 0.000 0.814 145 E CB 0.601 30.320 29.700 0.031 0.000 1.098 145 E HN 0.206 nan 8.360 nan 0.000 0.407 146 I N 3.257 123.837 120.570 0.017 0.000 2.204 146 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 146 I C 0.799 176.885 176.117 -0.052 0.000 1.153 146 I CA 0.129 61.388 61.300 -0.069 0.000 1.546 146 I CB -0.428 37.514 38.000 -0.096 0.000 1.490 146 I HN 0.370 nan 8.210 nan 0.000 0.697 147 A N 3.885 126.698 122.820 -0.011 0.000 2.260 147 A HA 0.718 5.038 4.320 -0.000 0.000 0.278 147 A C 0.365 177.979 177.584 0.050 0.000 1.269 147 A CA -0.307 51.772 52.037 0.070 0.000 0.824 147 A CB 0.401 19.434 19.000 0.054 0.000 1.238 147 A HN 0.229 nan 8.150 nan 0.000 0.507 148 V N -1.403 118.591 119.914 0.132 0.000 3.096 148 V HA 0.645 4.765 4.120 -0.000 0.000 0.319 148 V C 0.664 176.799 176.094 0.069 0.000 1.103 148 V CA -0.273 62.095 62.300 0.112 0.000 1.016 148 V CB 1.540 33.471 31.823 0.180 0.000 1.090 148 V HN 1.161 nan 8.190 nan 0.000 0.449 149 A N 1.040 123.900 122.820 0.066 0.000 2.327 149 A HA 0.498 4.818 4.320 -0.000 0.000 0.283 149 A C 1.242 178.852 177.584 0.044 0.000 1.127 149 A CA -0.284 51.786 52.037 0.056 0.000 0.810 149 A CB 0.357 19.404 19.000 0.079 0.000 1.066 149 A HN 0.962 nan 8.150 nan 0.000 0.492 150 E N 3.108 123.329 120.200 0.035 0.000 2.072 150 E HA -0.353 3.997 4.350 -0.000 0.000 0.218 150 E C 1.473 178.086 176.600 0.021 0.000 1.051 150 E CA 2.148 58.563 56.400 0.025 0.000 0.880 150 E CB -0.771 28.942 29.700 0.022 0.000 0.783 150 E HN 0.808 nan 8.360 nan 0.000 0.473 151 K N 0.711 121.128 120.400 0.029 0.000 2.293 151 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 151 K C 2.008 178.607 176.600 -0.002 0.000 1.045 151 K CA 1.583 57.885 56.287 0.025 0.000 0.933 151 K CB -0.006 32.523 32.500 0.050 0.000 0.736 151 K HN 0.132 nan 8.250 nan 0.000 0.463 152 S N -0.070 115.631 115.700 0.002 0.000 2.503 152 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 152 S C 1.395 175.963 174.600 -0.054 0.000 0.999 152 S CA -0.056 58.104 58.200 -0.066 0.000 0.914 152 S CB 0.102 63.300 63.200 -0.003 0.000 0.782 152 S HN 0.337 nan 8.310 nan 0.000 0.520 153 R N 2.469 122.962 120.500 -0.012 0.000 2.094 153 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 153 R C 0.150 176.433 176.300 -0.028 0.000 1.137 153 R CA 1.224 57.319 56.100 -0.008 0.000 0.943 153 R CB -0.474 29.827 30.300 0.002 0.000 0.850 153 R HN 0.304 nan 8.270 nan 0.000 0.433 154 N N 1.584 120.265 118.700 -0.032 0.000 3.210 154 N HA 0.076 4.816 4.740 -0.000 0.000 0.314 154 N C -0.692 174.785 175.510 -0.054 0.000 1.291 154 N CA 0.574 53.603 53.050 -0.035 0.000 1.202 154 N CB -0.004 38.468 38.487 -0.025 0.000 1.475 154 N HN 0.189 nan 8.380 nan 0.000 0.554 155 L N 0.098 121.280 121.223 -0.068 0.000 2.362 155 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 155 L C 1.335 178.169 176.870 -0.060 0.000 0.998 155 L CA -0.615 54.172 54.840 -0.089 0.000 0.820 155 L CB 2.221 44.182 42.059 -0.162 0.000 1.270 155 L HN 0.089 nan 8.230 nan 0.000 0.415 156 E N 1.549 121.719 120.200 -0.049 0.000 2.160 156 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 156 E C 1.436 178.020 176.600 -0.027 0.000 0.991 156 E CA 1.083 57.463 56.400 -0.032 0.000 0.810 156 E CB 0.253 29.938 29.700 -0.025 0.000 0.742 156 E HN 0.452 nan 8.360 nan 0.000 0.466 157 L N 0.425 121.629 121.223 -0.031 0.000 2.253 157 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 157 L C 1.899 178.765 176.870 -0.007 0.000 1.078 157 L CA 0.971 55.803 54.840 -0.013 0.000 0.805 157 L CB -0.107 41.950 42.059 -0.003 0.000 0.963 157 L HN 0.085 nan 8.230 nan 0.000 0.459 158 I N -0.384 120.175 120.570 -0.019 0.000 2.394 158 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 158 I C 2.494 178.601 176.117 -0.016 0.000 1.136 158 I CA 0.823 62.124 61.300 0.001 0.000 1.425 158 I CB -0.539 37.459 38.000 -0.005 0.000 1.079 158 I HN 0.344 nan 8.210 nan 0.000 0.425 159 R N 0.657 121.140 120.500 -0.028 0.000 2.109 159 R HA -0.207 4.133 4.340 -0.000 0.000 0.227 159 R C 2.068 178.348 176.300 -0.034 0.000 1.132 159 R CA 1.646 57.726 56.100 -0.033 0.000 0.907 159 R CB -1.039 29.243 30.300 -0.031 0.000 0.825 159 R HN 0.514 nan 8.270 nan 0.000 0.432 160 Q N 0.391 120.176 119.800 -0.025 0.000 2.112 160 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 160 Q C 1.769 177.753 176.000 -0.026 0.000 0.987 160 Q CA 1.708 57.498 55.803 -0.022 0.000 0.858 160 Q CB -0.280 28.451 28.738 -0.011 0.000 0.905 160 Q HN 0.334 nan 8.270 nan 0.000 0.420 161 N N 0.283 118.971 118.700 -0.020 0.000 2.396 161 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 161 N C 1.451 176.922 175.510 -0.065 0.000 1.028 161 N CA 0.741 53.776 53.050 -0.024 0.000 0.893 161 N CB 0.006 38.498 38.487 0.008 0.000 0.967 161 N HN 0.190 nan 8.380 nan 0.000 0.440 162 L N 0.170 121.347 121.223 -0.077 0.000 2.341 162 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 162 L C 2.089 178.895 176.870 -0.107 0.000 1.115 162 L CA 0.437 55.201 54.840 -0.127 0.000 0.820 162 L CB -0.068 41.918 42.059 -0.121 0.000 0.944 162 L HN 0.058 nan 8.230 nan 0.000 0.452 163 E N 1.002 121.158 120.200 -0.074 0.000 1.983 163 E HA -0.259 4.091 4.350 -0.000 0.000 0.208 163 E C 2.056 178.614 176.600 -0.070 0.000 1.006 163 E CA 1.819 58.181 56.400 -0.063 0.000 0.872 163 E CB -0.359 29.315 29.700 -0.044 0.000 0.806 163 E HN 0.264 nan 8.360 nan 0.000 0.510 164 A N 0.373 123.157 122.820 -0.060 0.000 2.194 164 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 164 A C 2.086 179.620 177.584 -0.083 0.000 1.162 164 A CA 1.801 53.801 52.037 -0.063 0.000 0.674 164 A CB -0.683 18.287 19.000 -0.049 0.000 0.789 164 A HN 0.381 nan 8.150 nan 0.000 0.470 165 M N 0.104 119.644 119.600 -0.101 0.000 2.065 165 M HA -0.082 4.398 4.480 -0.000 0.000 0.259 165 M C 0.719 176.946 176.300 -0.122 0.000 1.069 165 M CA 1.117 56.339 55.300 -0.130 0.000 1.110 165 M CB -1.225 31.270 32.600 -0.175 0.000 1.328 165 M HN 0.308 nan 8.290 nan 0.000 0.405 166 K N 0.913 121.247 120.400 -0.110 0.000 2.397 166 K HA -0.042 4.278 4.320 -0.000 0.000 0.263 166 K C 1.056 177.602 176.600 -0.089 0.000 1.143 166 K CA 0.603 56.833 56.287 -0.096 0.000 1.207 166 K CB -0.836 31.617 32.500 -0.078 0.000 0.804 166 K HN 0.664 nan 8.250 nan 0.000 0.494 167 G N 2.948 111.693 108.800 -0.092 0.000 2.205 167 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 167 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 167 G C 0.127 174.974 174.900 -0.089 0.000 0.980 167 G CA -0.086 44.964 45.100 -0.083 0.000 0.632 167 G HN 0.602 nan 8.290 nan 0.000 0.533 168 R N 1.495 121.935 120.500 -0.101 0.000 2.288 168 R HA 0.294 4.634 4.340 -0.000 0.000 0.330 168 R C 0.479 176.708 176.300 -0.118 0.000 1.069 168 R CA -0.131 55.906 56.100 -0.107 0.000 0.941 168 R CB 0.314 30.546 30.300 -0.113 0.000 0.998 168 R HN 0.335 nan 8.270 nan 0.000 0.452 169 K N 1.952 122.285 120.400 -0.110 0.000 2.448 169 K HA 0.076 4.396 4.320 -0.000 0.000 0.278 169 K C -0.089 176.424 176.600 -0.147 0.000 1.009 169 K CA -0.004 56.211 56.287 -0.120 0.000 0.995 169 K CB 1.064 33.504 32.500 -0.101 0.000 0.917 169 K HN 0.185 nan 8.250 nan 0.000 0.481 170 V N 1.664 121.469 119.914 -0.182 0.000 3.113 170 V HA 0.475 4.595 4.120 -0.000 0.000 0.316 170 V C 0.234 176.124 176.094 -0.339 0.000 1.125 170 V CA -0.540 61.613 62.300 -0.245 0.000 1.026 170 V CB 1.933 33.600 31.823 -0.259 0.000 1.080 170 V HN 0.970 nan 8.190 nan 0.000 0.444 171 G N 3.219 111.707 108.800 -0.521 0.000 2.351 171 G HA2 0.020 3.980 3.960 -0.000 0.000 0.231 171 G HA3 0.020 3.980 3.960 -0.000 0.000 0.231 171 G C -1.850 172.638 174.900 -0.686 0.000 1.163 171 G CA 0.059 44.655 45.100 -0.840 0.000 0.861 171 G HN 0.691 nan 8.290 nan 0.000 0.500 172 P HA -0.067 nan 4.420 nan 0.000 0.220 172 P C 1.151 178.402 177.300 -0.082 0.000 1.148 172 P CA 1.413 64.435 63.100 -0.130 0.000 0.803 172 P CB 0.063 31.792 31.700 0.049 0.000 0.782 173 W N -0.780 120.436 121.300 -0.140 0.000 3.391 173 W HA 0.476 5.136 4.660 -0.000 0.000 0.372 173 W C -0.564 175.775 176.519 -0.300 0.000 1.171 173 W CA -0.355 56.856 57.345 -0.223 0.000 1.862 173 W CB -0.867 28.418 29.460 -0.292 0.000 1.048 173 W HN -0.240 nan 8.180 nan 0.000 0.726 174 L N 1.829 122.748 121.223 -0.506 0.000 2.409 174 L HA 0.687 5.027 4.340 -0.000 0.000 0.255 174 L C 0.023 176.747 176.870 -0.242 0.000 1.027 174 L CA -1.215 53.365 54.840 -0.434 0.000 0.834 174 L CB 2.218 43.888 42.059 -0.649 0.000 1.426 174 L HN -0.032 nan 8.230 nan 0.000 0.411 175 S N 0.954 116.567 115.700 -0.145 0.000 2.595 175 S HA 0.844 5.314 4.470 -0.000 0.000 0.281 175 S C -1.413 173.144 174.600 -0.072 0.000 1.117 175 S CA -0.692 57.449 58.200 -0.098 0.000 0.873 175 S CB 2.442 65.611 63.200 -0.053 0.000 1.108 175 S HN 0.497 nan 8.310 nan 0.000 0.477 176 L N 1.941 123.117 121.223 -0.078 0.000 2.563 176 L HA 0.490 4.830 4.340 -0.000 0.000 0.259 176 L C -0.795 176.027 176.870 -0.081 0.000 1.034 176 L CA -0.149 54.642 54.840 -0.083 0.000 0.899 176 L CB 1.081 43.060 42.059 -0.133 0.000 1.159 176 L HN 0.984 nan 8.230 nan 0.000 0.456 177 D N 2.505 122.875 120.400 -0.051 0.000 2.662 177 D HA 0.076 4.716 4.640 -0.000 0.000 0.228 177 D C 1.337 177.597 176.300 -0.067 0.000 1.093 177 D CA 0.235 54.207 54.000 -0.047 0.000 1.075 177 D CB 0.446 41.234 40.800 -0.020 0.000 1.122 177 D HN 0.430 nan 8.370 nan 0.000 0.475 178 V N 1.850 121.705 119.914 -0.098 0.000 2.357 178 V HA -0.375 3.745 4.120 -0.000 0.000 0.257 178 V C 2.185 178.222 176.094 -0.095 0.000 1.082 178 V CA 1.923 64.148 62.300 -0.126 0.000 1.078 178 V CB -0.720 31.029 31.823 -0.124 0.000 0.663 178 V HN 0.558 nan 8.190 nan 0.000 0.455 179 E N 0.921 121.081 120.200 -0.066 0.000 2.035 179 E HA -0.211 4.139 4.350 -0.000 0.000 0.204 179 E C 2.132 178.709 176.600 -0.039 0.000 1.025 179 E CA 1.574 57.945 56.400 -0.049 0.000 0.835 179 E CB -0.569 29.110 29.700 -0.036 0.000 0.764 179 E HN 0.660 nan 8.360 nan 0.000 0.457 180 G N 1.385 110.168 108.800 -0.027 0.000 3.210 180 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 180 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 180 G C 0.600 175.502 174.900 0.002 0.000 1.200 180 G CA 0.239 45.334 45.100 -0.008 0.000 0.834 180 G HN 0.351 nan 8.290 nan 0.000 0.524 181 M N -0.127 119.453 119.600 -0.034 0.000 2.405 181 M HA -0.210 4.270 4.480 -0.000 0.000 0.181 181 M C -0.585 175.767 176.300 0.087 0.000 0.878 181 M CA 1.121 56.391 55.300 -0.050 0.000 0.537 181 M CB -1.932 30.653 32.600 -0.026 0.000 1.090 181 M HN 0.390 nan 8.290 nan 0.000 0.874 182 K N 0.211 120.663 120.400 0.087 0.000 2.695 182 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 182 K C -0.304 176.411 176.600 0.192 0.000 1.016 182 K CA -0.322 56.093 56.287 0.212 0.000 0.928 182 K CB 1.414 33.984 32.500 0.117 0.000 1.235 182 K HN 0.354 nan 8.250 nan 0.000 0.467 183 G N 2.449 111.470 108.800 0.369 0.000 2.477 183 G HA2 0.483 4.443 3.960 -0.000 0.000 0.304 183 G HA3 0.483 4.443 3.960 -0.000 0.000 0.304 183 G C -0.995 174.003 174.900 0.163 0.000 1.175 183 G CA -0.725 44.517 45.100 0.236 0.000 0.907 183 G HN 0.474 nan 8.290 nan 0.000 0.509 184 K N -0.559 119.909 120.400 0.113 0.000 2.375 184 K HA 0.380 4.700 4.320 -0.000 0.000 0.249 184 K C -1.780 174.910 176.600 0.151 0.000 0.942 184 K CA -0.632 55.727 56.287 0.120 0.000 0.806 184 K CB 2.852 35.397 32.500 0.075 0.000 1.227 184 K HN 0.365 nan 8.250 nan 0.000 0.430 185 F N 3.577 123.569 119.950 0.070 0.000 2.361 185 F HA 0.257 4.784 4.527 -0.000 0.000 0.364 185 F C 0.437 176.310 175.800 0.122 0.000 1.117 185 F CA -0.467 57.608 58.000 0.124 0.000 1.071 185 F CB 0.480 39.558 39.000 0.130 0.000 1.188 185 F HN 0.451 nan 8.300 nan 0.000 0.464 186 L N 5.099 126.332 121.223 0.017 0.000 2.298 186 L HA 0.242 4.582 4.340 -0.000 0.000 0.209 186 L C 0.555 177.499 176.870 0.123 0.000 1.084 186 L CA 0.276 55.162 54.840 0.076 0.000 0.816 186 L CB -0.078 41.987 42.059 0.011 0.000 0.967 186 L HN 0.595 nan 8.230 nan 0.000 0.460 187 R N -1.241 119.314 120.500 0.091 0.000 2.741 187 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 187 R C -1.598 174.783 176.300 0.135 0.000 1.029 187 R CA -0.927 55.261 56.100 0.146 0.000 0.880 187 R CB 0.818 31.178 30.300 0.099 0.000 1.264 187 R HN -0.182 nan 8.270 nan 0.000 0.465 188 L N 2.684 123.990 121.223 0.138 0.000 2.278 188 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 188 L C -1.769 175.042 176.870 -0.099 0.000 1.072 188 L CA -2.006 52.870 54.840 0.060 0.000 0.819 188 L CB 0.861 42.960 42.059 0.068 0.000 1.176 188 L HN 0.489 nan 8.230 nan 0.000 0.435 189 P HA -0.029 nan 4.420 nan 0.000 0.266 189 P C -0.799 176.375 177.300 -0.211 0.000 1.193 189 P CA -0.182 62.668 63.100 -0.416 0.000 0.770 189 P CB 0.892 31.962 31.700 -1.050 0.000 0.836 190 D N 0.740 121.074 120.400 -0.110 0.000 2.348 190 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 190 D C 1.319 177.576 176.300 -0.072 0.000 1.110 190 D CA -0.566 53.396 54.000 -0.062 0.000 0.967 190 D CB 0.895 41.688 40.800 -0.012 0.000 1.139 190 D HN 0.063 nan 8.370 nan 0.000 0.466 191 R N 1.165 121.635 120.500 -0.049 0.000 2.117 191 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 191 R C 1.405 177.693 176.300 -0.019 0.000 1.143 191 R CA 2.014 58.088 56.100 -0.042 0.000 0.968 191 R CB -0.332 29.953 30.300 -0.024 0.000 0.863 191 R HN 0.475 nan 8.270 nan 0.000 0.444 192 E N 0.515 120.716 120.200 0.002 0.000 2.047 192 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 192 E C 1.647 178.280 176.600 0.055 0.000 0.987 192 E CA 1.501 57.918 56.400 0.028 0.000 0.799 192 E CB -0.325 29.394 29.700 0.031 0.000 0.752 192 E HN 0.375 nan 8.360 nan 0.000 0.449 193 D N 0.157 120.599 120.400 0.071 0.000 2.276 193 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 193 D C 0.097 176.517 176.300 0.200 0.000 1.004 193 D CA 0.891 54.998 54.000 0.178 0.000 0.898 193 D CB -0.053 40.871 40.800 0.206 0.000 0.906 193 D HN 0.102 nan 8.370 nan 0.000 0.457 194 L N 0.464 121.713 121.223 0.043 0.000 2.264 194 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 194 L C 0.178 177.094 176.870 0.077 0.000 1.044 194 L CA -0.617 54.252 54.840 0.049 0.000 0.807 194 L CB 0.930 42.962 42.059 -0.045 0.000 1.192 194 L HN -0.189 nan 8.230 nan 0.000 0.425 195 A N 6.046 128.932 122.820 0.110 0.000 2.311 195 A HA 0.838 5.158 4.320 -0.000 0.000 0.306 195 A C -0.944 176.702 177.584 0.104 0.000 1.189 195 A CA -0.365 51.727 52.037 0.092 0.000 0.791 195 A CB 1.029 20.082 19.000 0.088 0.000 1.172 195 A HN 0.506 nan 8.150 nan 0.000 0.481 196 L N 1.640 122.920 121.223 0.095 0.000 2.506 196 L HA 0.642 4.982 4.340 -0.000 0.000 0.257 196 L C -2.548 174.374 176.870 0.088 0.000 0.964 196 L CA -1.590 53.314 54.840 0.107 0.000 0.836 196 L CB 1.107 43.244 42.059 0.130 0.000 1.384 196 L HN 0.314 nan 8.230 nan 0.000 0.410 197 P HA 0.259 nan 4.420 nan 0.000 0.228 197 P C -0.839 176.493 177.300 0.053 0.000 1.748 197 P CA 0.041 63.181 63.100 0.066 0.000 0.909 197 P CB 0.278 32.017 31.700 0.065 0.000 1.882 198 V N 1.371 121.318 119.914 0.055 0.000 2.752 198 V HA 0.186 4.306 4.120 -0.000 0.000 0.302 198 V C -0.284 175.838 176.094 0.046 0.000 1.133 198 V CA -0.789 61.540 62.300 0.049 0.000 0.919 198 V CB 2.322 34.184 31.823 0.064 0.000 1.026 198 V HN 0.138 nan 8.190 nan 0.000 0.429 199 N N 4.066 122.789 118.700 0.039 0.000 2.415 199 N HA 0.085 4.825 4.740 -0.000 0.000 0.250 199 N C 1.412 176.952 175.510 0.050 0.000 1.127 199 N CA -0.097 52.976 53.050 0.039 0.000 0.945 199 N CB 1.124 39.632 38.487 0.034 0.000 1.196 199 N HN 0.814 nan 8.380 nan 0.000 0.499 200 E N 3.427 123.657 120.200 0.050 0.000 2.160 200 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 200 E C 0.602 177.244 176.600 0.071 0.000 0.991 200 E CA 1.108 57.548 56.400 0.067 0.000 0.810 200 E CB -0.097 29.630 29.700 0.044 0.000 0.742 200 E HN 0.578 nan 8.360 nan 0.000 0.466 201 Q N 1.118 120.951 119.800 0.054 0.000 1.998 201 Q HA -0.149 4.191 4.340 -0.000 0.000 0.209 201 Q C 2.666 178.715 176.000 0.081 0.000 1.002 201 Q CA 1.573 57.412 55.803 0.060 0.000 0.858 201 Q CB -0.673 28.094 28.738 0.048 0.000 0.932 201 Q HN 0.423 nan 8.270 nan 0.000 0.416 202 L N 0.294 121.559 121.223 0.070 0.000 2.137 202 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 202 L C 2.508 179.437 176.870 0.099 0.000 1.085 202 L CA 1.118 56.003 54.840 0.075 0.000 0.760 202 L CB -0.840 41.246 42.059 0.047 0.000 0.893 202 L HN 0.093 nan 8.230 nan 0.000 0.434 203 V N -0.166 119.806 119.914 0.097 0.000 2.244 203 V HA -0.274 3.846 4.120 -0.000 0.000 0.244 203 V C 2.464 178.672 176.094 0.189 0.000 1.042 203 V CA 1.364 63.723 62.300 0.099 0.000 1.006 203 V CB -0.317 31.609 31.823 0.172 0.000 0.641 203 V HN 0.255 nan 8.190 nan 0.000 0.446 204 I N 0.234 120.969 120.570 0.276 0.000 2.290 204 I HA -0.321 3.849 4.170 -0.000 0.000 0.253 204 I C 2.464 178.749 176.117 0.281 0.000 1.112 204 I CA 1.965 63.517 61.300 0.422 0.000 1.377 204 I CB -1.031 37.094 38.000 0.209 0.000 1.060 204 I HN 0.546 nan 8.210 nan 0.000 0.428 205 E N -0.429 119.880 120.200 0.181 0.000 2.122 205 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 205 E C 2.084 178.772 176.600 0.146 0.000 0.977 205 E CA 0.540 57.024 56.400 0.139 0.000 0.820 205 E CB -0.202 29.566 29.700 0.114 0.000 0.770 205 E HN 0.411 nan 8.360 nan 0.000 0.462 206 F N 0.375 120.323 119.950 -0.003 0.000 2.307 206 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 206 F C 1.312 177.209 175.800 0.161 0.000 1.076 206 F CA 1.300 59.308 58.000 0.013 0.000 1.383 206 F CB 0.048 38.970 39.000 -0.130 0.000 1.055 206 F HN 0.042 nan 8.300 nan 0.000 0.526 207 Y N -1.582 118.694 120.300 -0.039 0.000 2.458 207 Y HA 0.093 4.643 4.550 -0.000 0.000 0.256 207 Y C 1.893 177.647 175.900 -0.243 0.000 1.159 207 Y CA -0.209 57.720 58.100 -0.286 0.000 1.261 207 Y CB 0.168 38.183 38.460 -0.742 0.000 1.119 207 Y HN -0.080 nan 8.280 nan 0.000 0.524 208 S N 0.137 115.849 115.700 0.021 0.000 2.575 208 S HA 0.016 4.486 4.470 -0.000 0.000 0.215 208 S C 0.968 175.540 174.600 -0.046 0.000 0.966 208 S CA -0.313 57.883 58.200 -0.007 0.000 0.911 208 S CB -0.238 62.981 63.200 0.032 0.000 0.780 208 S HN 0.359 nan 8.310 nan 0.000 0.514 209 R N 0.000 120.446 120.500 -0.090 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.026 56.100 -0.124 0.000 0.921 209 R CB 0.000 30.171 30.300 -0.214 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535