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 3pk0_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMFDLQGRSV VVTGGTKGIG RGIATVFARA GANVAVAGRS TADIDACVAD DATA SEQUENCE LDQLGSGKVI GVQTDVSDRA QCDALAGRAV EEFGGIDVVC ANAGVFPDAP DATA SEQUENCE LATMTPEQLN GIFAVNVNGT FYAVQACLDA LIASGSGRVV LTSSITGPIT DATA SEQUENCE GYPGWSHYGA TKAAQLGFMR TAAIELAPHK ITVNAIMPGN IMTEGLLENG DATA SEQUENCE EEYIASMARS IPAGALGTPE DIGHLAAFLA TKEAGYITGQ AIAVDGGQVL DATA SEQUENCE PESLDAIAT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.556 174.600 -0.074 0.000 1.055 0 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 1 M N 1.525 121.050 119.600 -0.125 0.000 2.233 1 M HA 0.620 5.100 4.480 0.000 0.000 0.355 1 M C -0.471 175.681 176.300 -0.247 0.000 1.191 1 M CA 0.133 55.242 55.300 -0.319 0.000 1.101 1 M CB -0.255 32.044 32.600 -0.501 0.000 1.592 1 M HN 0.591 nan 8.290 nan 0.000 0.461 2 F N 1.138 121.122 119.950 0.057 0.000 3.091 2 F HA -0.224 4.303 4.527 0.000 0.000 0.288 2 F C 0.053 175.882 175.800 0.049 0.000 0.907 2 F CA 0.584 58.625 58.000 0.068 0.000 1.028 2 F CB -2.963 36.102 39.000 0.108 0.000 1.022 2 F HN 0.625 nan 8.300 nan 0.000 0.665 3 D N 1.044 121.531 120.400 0.145 0.000 2.417 3 D HA 0.357 4.997 4.640 0.000 0.000 0.250 3 D C 0.754 177.118 176.300 0.108 0.000 1.166 3 D CA 0.298 54.359 54.000 0.101 0.000 0.881 3 D CB 0.572 41.403 40.800 0.051 0.000 1.164 3 D HN 0.375 nan 8.370 nan 0.000 0.467 4 L N 2.475 123.761 121.223 0.106 0.000 3.016 4 L HA 0.176 4.516 4.340 0.000 0.000 0.267 4 L C 0.447 177.361 176.870 0.074 0.000 1.182 4 L CA -0.274 54.634 54.840 0.113 0.000 0.997 4 L CB 0.134 42.298 42.059 0.175 0.000 1.354 4 L HN 0.326 nan 8.230 nan 0.000 0.569 5 Q N 0.639 120.468 119.800 0.049 0.000 2.289 5 Q HA 0.280 4.620 4.340 0.000 0.000 0.273 5 Q C 1.262 177.262 176.000 -0.000 0.000 1.029 5 Q CA 0.839 56.655 55.803 0.022 0.000 0.896 5 Q CB 0.708 29.457 28.738 0.019 0.000 1.182 5 Q HN 0.374 nan 8.270 nan 0.000 0.385 6 G N 2.501 111.282 108.800 -0.030 0.000 2.184 6 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 6 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 6 G C 0.245 175.102 174.900 -0.072 0.000 0.975 6 G CA 0.254 45.319 45.100 -0.058 0.000 0.642 6 G HN 0.523 nan 8.290 nan 0.000 0.536 7 R N 1.033 121.502 120.500 -0.051 0.000 2.537 7 R HA 0.511 4.851 4.340 0.000 0.000 0.280 7 R C 0.048 176.258 176.300 -0.150 0.000 1.058 7 R CA 0.690 56.755 56.100 -0.060 0.000 1.057 7 R CB 0.377 30.677 30.300 -0.001 0.000 0.973 7 R HN 0.152 nan 8.270 nan 0.000 0.438 8 S N 2.624 118.237 115.700 -0.145 0.000 2.433 8 S HA 0.468 4.938 4.470 0.000 0.000 0.310 8 S C -1.125 173.393 174.600 -0.137 0.000 1.097 8 S CA -0.791 57.291 58.200 -0.197 0.000 1.103 8 S CB 1.569 64.751 63.200 -0.030 0.000 0.992 8 S HN 0.327 nan 8.310 nan 0.000 0.469 9 V N 3.691 123.489 119.914 -0.193 0.000 2.540 9 V HA 0.514 4.634 4.120 0.000 0.000 0.302 9 V C -0.419 175.637 176.094 -0.063 0.000 1.035 9 V CA -0.770 61.374 62.300 -0.260 0.000 0.873 9 V CB 1.923 33.342 31.823 -0.675 0.000 0.992 9 V HN 0.628 nan 8.190 nan 0.000 0.428 10 V N 4.978 124.859 119.914 -0.056 0.000 2.398 10 V HA 0.492 4.612 4.120 0.000 0.000 0.286 10 V C -0.301 175.775 176.094 -0.031 0.000 1.026 10 V CA -0.509 61.792 62.300 0.001 0.000 0.868 10 V CB 1.907 33.738 31.823 0.014 0.000 0.982 10 V HN 0.635 nan 8.190 nan 0.000 0.443 11 V N 4.290 124.204 119.914 -0.002 0.000 2.350 11 V HA 0.381 4.501 4.120 0.000 0.000 0.285 11 V C 0.463 176.574 176.094 0.029 0.000 1.014 11 V CA -0.570 61.739 62.300 0.016 0.000 0.831 11 V CB 1.783 33.629 31.823 0.039 0.000 1.000 11 V HN 1.006 nan 8.190 nan 0.000 0.433 12 T N 0.877 115.448 114.554 0.029 0.000 2.913 12 T HA 0.512 4.862 4.350 0.000 0.000 0.297 12 T C 1.104 175.826 174.700 0.037 0.000 1.029 12 T CA 0.377 62.495 62.100 0.031 0.000 1.104 12 T CB 1.337 70.222 68.868 0.029 0.000 0.964 12 T HN 1.875 nan 8.240 nan 0.000 0.532 13 G N 1.317 110.138 108.800 0.035 0.000 2.323 13 G HA2 -0.133 3.827 3.960 0.000 0.000 0.292 13 G HA3 -0.133 3.827 3.960 0.000 0.000 0.292 13 G C 0.774 175.700 174.900 0.044 0.000 1.040 13 G CA 0.056 45.180 45.100 0.039 0.000 0.942 13 G HN 1.475 nan 8.290 nan 0.000 0.506 14 G N -0.944 107.881 108.800 0.041 0.000 3.088 14 G HA2 0.312 4.272 3.960 0.000 0.000 0.212 14 G HA3 0.312 4.272 3.960 0.000 0.000 0.212 14 G C 1.416 176.342 174.900 0.042 0.000 1.173 14 G CA 1.528 46.656 45.100 0.046 0.000 0.779 14 G HN 1.234 nan 8.290 nan 0.000 0.540 15 T N -4.020 110.555 114.554 0.036 0.000 3.037 15 T HA 0.508 4.858 4.350 0.000 0.000 0.251 15 T C 0.879 175.597 174.700 0.030 0.000 1.079 15 T CA 1.067 63.185 62.100 0.031 0.000 1.067 15 T CB 0.191 69.073 68.868 0.024 0.000 0.948 15 T HN 0.489 nan 8.240 nan 0.000 0.496 16 K N -0.021 120.400 120.400 0.035 0.000 2.509 16 K HA 0.782 5.102 4.320 0.000 0.000 0.266 16 K C 0.776 177.403 176.600 0.045 0.000 0.987 16 K CA -0.266 56.042 56.287 0.037 0.000 0.868 16 K CB 0.617 33.139 32.500 0.037 0.000 1.421 16 K HN 0.963 nan 8.250 nan 0.000 0.444 17 G N 0.377 109.203 108.800 0.043 0.000 2.596 17 G HA2 -0.290 3.670 3.960 0.000 0.000 0.295 17 G HA3 -0.290 3.670 3.960 0.000 0.000 0.295 17 G C 1.215 176.135 174.900 0.034 0.000 1.240 17 G CA 0.880 46.007 45.100 0.046 0.000 0.985 17 G HN 1.268 nan 8.290 nan 0.000 0.555 18 I N 1.746 122.338 120.570 0.036 0.000 2.226 18 I HA -0.072 4.098 4.170 0.000 0.000 0.245 18 I C 3.127 179.264 176.117 0.033 0.000 1.100 18 I CA 1.834 63.147 61.300 0.022 0.000 1.374 18 I CB -0.785 37.225 38.000 0.018 0.000 1.057 18 I HN 0.646 nan 8.210 nan 0.000 0.413 19 G N 0.573 109.403 108.800 0.049 0.000 2.440 19 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 19 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 19 G C 1.797 176.728 174.900 0.052 0.000 1.154 19 G CA 0.765 45.899 45.100 0.055 0.000 0.767 19 G HN 0.297 nan 8.290 nan 0.000 0.552 20 R N 0.269 120.793 120.500 0.040 0.000 2.092 20 R HA -0.000 4.340 4.340 0.000 0.000 0.231 20 R C 2.776 179.088 176.300 0.021 0.000 1.119 20 R CA 1.386 57.506 56.100 0.034 0.000 0.970 20 R CB -0.663 29.654 30.300 0.028 0.000 0.864 20 R HN 0.314 nan 8.270 nan 0.000 0.440 21 G N 1.146 109.948 108.800 0.005 0.000 2.440 21 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 21 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 21 G C 1.439 176.311 174.900 -0.047 0.000 1.154 21 G CA 0.934 46.015 45.100 -0.032 0.000 0.767 21 G HN 0.275 nan 8.290 nan 0.000 0.552 22 I N 1.224 121.799 120.570 0.008 0.000 2.202 22 I HA -0.134 4.036 4.170 0.000 0.000 0.242 22 I C 3.285 179.505 176.117 0.171 0.000 1.091 22 I CA 0.994 62.333 61.300 0.066 0.000 1.368 22 I CB -0.213 37.872 38.000 0.141 0.000 1.058 22 I HN 0.240 nan 8.210 nan 0.000 0.410 23 A N 0.215 123.123 122.820 0.147 0.000 1.933 23 A HA -0.186 4.134 4.320 0.000 0.000 0.218 23 A C 2.369 180.026 177.584 0.122 0.000 1.175 23 A CA 2.335 54.471 52.037 0.164 0.000 0.628 23 A CB -1.034 18.025 19.000 0.099 0.000 0.814 23 A HN 0.384 nan 8.150 nan 0.000 0.444 24 T N -0.369 114.214 114.554 0.047 0.000 2.708 24 T HA -0.111 4.239 4.350 0.000 0.000 0.266 24 T C 1.886 176.571 174.700 -0.024 0.000 1.037 24 T CA 1.568 63.674 62.100 0.010 0.000 1.146 24 T CB -0.411 68.447 68.868 -0.017 0.000 0.865 24 T HN 0.154 nan 8.240 nan 0.000 0.435 25 V N 0.769 120.615 119.914 -0.114 0.000 2.343 25 V HA -0.128 3.992 4.120 0.000 0.000 0.247 25 V C 2.135 178.142 176.094 -0.144 0.000 1.051 25 V CA 1.618 63.782 62.300 -0.225 0.000 1.036 25 V CB -0.768 30.765 31.823 -0.484 0.000 0.654 25 V HN 0.377 nan 8.190 nan 0.000 0.451 26 F N 0.732 120.657 119.950 -0.041 0.000 2.134 26 F HA -0.119 4.408 4.527 0.000 0.000 0.299 26 F C 2.420 178.205 175.800 -0.026 0.000 1.097 26 F CA 1.366 59.351 58.000 -0.025 0.000 1.264 26 F CB -1.012 37.972 39.000 -0.026 0.000 1.001 26 F HN 0.088 nan 8.300 nan 0.000 0.479 27 A N 0.145 123.061 122.820 0.159 0.000 1.877 27 A HA -0.194 4.126 4.320 0.000 0.000 0.216 27 A C 2.325 179.940 177.584 0.052 0.000 1.186 27 A CA 1.572 53.656 52.037 0.079 0.000 0.620 27 A CB -0.657 18.378 19.000 0.059 0.000 0.822 27 A HN 0.301 nan 8.150 nan 0.000 0.443 28 R N -0.657 119.866 120.500 0.038 0.000 2.120 28 R HA -0.049 4.291 4.340 0.000 0.000 0.234 28 R C 2.093 178.416 176.300 0.037 0.000 1.123 28 R CA 1.033 57.150 56.100 0.030 0.000 0.975 28 R CB -0.360 29.953 30.300 0.021 0.000 0.866 28 R HN 0.499 nan 8.270 nan 0.000 0.446 29 A N -0.052 122.795 122.820 0.045 0.000 2.238 29 A HA 0.185 4.505 4.320 0.000 0.000 0.208 29 A C 1.387 179.008 177.584 0.062 0.000 1.177 29 A CA 0.856 52.928 52.037 0.057 0.000 0.804 29 A CB -0.026 19.009 19.000 0.057 0.000 0.823 29 A HN 0.455 nan 8.150 nan 0.000 0.482 30 G N -2.160 106.670 108.800 0.051 0.000 2.157 30 G HA2 0.104 4.064 3.960 0.000 0.000 0.239 30 G HA3 0.104 4.064 3.960 0.000 0.000 0.239 30 G C 0.431 175.335 174.900 0.007 0.000 0.982 30 G CA 0.266 45.382 45.100 0.026 0.000 0.650 30 G HN 1.532 nan 8.290 nan 0.000 0.527 31 A N -0.033 122.808 122.820 0.036 0.000 2.366 31 A HA 0.600 4.920 4.320 0.000 0.000 0.249 31 A C 0.555 178.047 177.584 -0.153 0.000 1.084 31 A CA -0.166 51.853 52.037 -0.030 0.000 0.794 31 A CB 0.275 19.310 19.000 0.059 0.000 1.034 31 A HN 0.384 nan 8.150 nan 0.000 0.491 32 N N 0.076 118.565 118.700 -0.352 0.000 2.520 32 N HA 0.404 5.144 4.740 0.000 0.000 0.273 32 N C -1.004 174.160 175.510 -0.577 0.000 1.155 32 N CA 0.022 52.652 53.050 -0.701 0.000 0.967 32 N CB 1.415 38.983 38.487 -1.532 0.000 1.092 32 N HN 0.295 nan 8.380 nan 0.000 0.457 33 V N 0.684 120.434 119.914 -0.273 0.000 2.525 33 V HA 0.533 4.653 4.120 0.000 0.000 0.299 33 V C -0.269 176.001 176.094 0.294 0.000 1.034 33 V CA -1.121 61.186 62.300 0.012 0.000 0.863 33 V CB 1.560 33.397 31.823 0.023 0.000 0.999 33 V HN 0.747 nan 8.190 nan 0.000 0.423 34 A N 4.827 127.849 122.820 0.335 0.000 2.253 34 A HA 0.757 5.077 4.320 0.000 0.000 0.316 34 A C -0.418 177.224 177.584 0.096 0.000 1.327 34 A CA -0.418 51.741 52.037 0.204 0.000 0.917 34 A CB 0.737 19.792 19.000 0.093 0.000 1.162 34 A HN 0.698 nan 8.150 nan 0.000 0.535 35 V N 2.487 122.445 119.914 0.074 0.000 2.432 35 V HA 0.564 4.684 4.120 0.000 0.000 0.275 35 V C 0.737 176.850 176.094 0.032 0.000 1.043 35 V CA 0.002 62.333 62.300 0.050 0.000 0.925 35 V CB 1.086 32.940 31.823 0.051 0.000 0.985 35 V HN 1.038 nan 8.190 nan 0.000 0.466 36 A N 3.821 126.657 122.820 0.027 0.000 2.325 36 A HA 0.996 5.316 4.320 0.000 0.000 0.333 36 A C 0.267 177.864 177.584 0.021 0.000 1.155 36 A CA 0.144 52.193 52.037 0.019 0.000 0.814 36 A CB 1.598 20.609 19.000 0.018 0.000 1.206 36 A HN 1.191 nan 8.150 nan 0.000 0.482 37 G N -0.017 108.793 108.800 0.016 0.000 2.606 37 G HA2 0.467 4.427 3.960 0.000 0.000 0.300 37 G HA3 0.467 4.427 3.960 0.000 0.000 0.300 37 G C -0.184 174.722 174.900 0.009 0.000 1.360 37 G CA -0.567 44.542 45.100 0.015 0.000 0.783 37 G HN 0.433 nan 8.290 nan 0.000 0.484 38 R N -0.392 120.112 120.500 0.006 0.000 2.189 38 R HA 0.195 4.535 4.340 0.000 0.000 0.203 38 R C 1.049 177.349 176.300 0.001 0.000 1.012 38 R CA 0.527 56.629 56.100 0.002 0.000 1.015 38 R CB 0.083 30.382 30.300 -0.002 0.000 0.938 38 R HN 0.376 nan 8.270 nan 0.000 0.472 39 S N 0.985 116.686 115.700 0.001 0.000 2.474 39 S HA 0.153 4.623 4.470 0.000 0.000 0.321 39 S C 1.131 175.733 174.600 0.003 0.000 1.080 39 S CA -0.419 57.781 58.200 0.000 0.000 1.106 39 S CB 1.325 64.525 63.200 -0.001 0.000 0.984 39 S HN 0.344 nan 8.310 nan 0.000 0.464 40 T N 3.255 117.810 114.554 0.002 0.000 2.788 40 T HA -0.056 4.294 4.350 0.000 0.000 0.268 40 T C 1.980 176.682 174.700 0.004 0.000 1.044 40 T CA 1.137 63.239 62.100 0.003 0.000 1.139 40 T CB -0.595 68.273 68.868 0.001 0.000 0.867 40 T HN 0.689 nan 8.240 nan 0.000 0.454 41 A N 2.310 125.132 122.820 0.003 0.000 1.877 41 A HA -0.112 4.208 4.320 0.000 0.000 0.216 41 A C 2.228 179.816 177.584 0.007 0.000 1.186 41 A CA 1.772 53.811 52.037 0.005 0.000 0.620 41 A CB -0.874 18.128 19.000 0.003 0.000 0.822 41 A HN 0.461 nan 8.150 nan 0.000 0.443 42 D N -0.013 120.391 120.400 0.007 0.000 2.117 42 D HA -0.108 4.532 4.640 0.000 0.000 0.197 42 D C 1.874 178.182 176.300 0.013 0.000 0.987 42 D CA 1.159 55.164 54.000 0.010 0.000 0.829 42 D CB -0.338 40.468 40.800 0.009 0.000 0.961 42 D HN 0.526 nan 8.370 nan 0.000 0.460 43 I N 1.130 121.708 120.570 0.012 0.000 2.142 43 I HA -0.252 3.918 4.170 0.000 0.000 0.240 43 I C 1.875 178.002 176.117 0.017 0.000 1.078 43 I CA 1.140 62.450 61.300 0.016 0.000 1.343 43 I CB -0.153 37.854 38.000 0.013 0.000 1.046 43 I HN -0.129 nan 8.210 nan 0.000 0.405 44 D N 1.000 121.408 120.400 0.013 0.000 2.144 44 D HA -0.147 4.493 4.640 0.000 0.000 0.199 44 D C 2.229 178.538 176.300 0.016 0.000 0.984 44 D CA 1.557 55.566 54.000 0.014 0.000 0.834 44 D CB -0.222 40.584 40.800 0.010 0.000 0.955 44 D HN 0.366 nan 8.370 nan 0.000 0.465 45 A N 0.386 123.215 122.820 0.015 0.000 1.873 45 A HA -0.186 4.134 4.320 0.000 0.000 0.215 45 A C 2.505 180.100 177.584 0.019 0.000 1.186 45 A CA 1.548 53.594 52.037 0.015 0.000 0.616 45 A CB -1.171 17.837 19.000 0.013 0.000 0.823 45 A HN 0.429 nan 8.150 nan 0.000 0.442 46 C N -0.898 118.414 119.300 0.021 0.000 2.432 46 C HA -0.075 4.385 4.460 0.000 0.000 0.277 46 C C 2.669 177.676 174.990 0.029 0.000 1.249 46 C CA 1.414 60.447 59.018 0.025 0.000 1.725 46 C CB -1.377 26.379 27.740 0.027 0.000 2.028 46 C HN 0.402 nan 8.230 nan 0.000 0.477 47 V N 1.607 121.540 119.914 0.031 0.000 2.343 47 V HA -0.144 3.976 4.120 0.000 0.000 0.247 47 V C 2.934 179.048 176.094 0.033 0.000 1.051 47 V CA 2.222 64.544 62.300 0.037 0.000 1.036 47 V CB -1.301 30.544 31.823 0.037 0.000 0.654 47 V HN 0.713 nan 8.190 nan 0.000 0.451 48 A N -0.219 122.617 122.820 0.026 0.000 1.933 48 A HA -0.240 4.080 4.320 0.000 0.000 0.218 48 A C 1.964 179.561 177.584 0.023 0.000 1.175 48 A CA 2.105 54.156 52.037 0.023 0.000 0.628 48 A CB -0.565 18.447 19.000 0.019 0.000 0.814 48 A HN 0.540 nan 8.150 nan 0.000 0.444 49 D N -0.362 120.052 120.400 0.022 0.000 2.084 49 D HA -0.072 4.568 4.640 0.000 0.000 0.196 49 D C 1.758 178.073 176.300 0.024 0.000 0.985 49 D CA 0.910 54.923 54.000 0.021 0.000 0.826 49 D CB -0.323 40.489 40.800 0.020 0.000 0.978 49 D HN 0.234 nan 8.370 nan 0.000 0.456 50 L N 0.893 122.133 121.223 0.029 0.000 2.131 50 L HA -0.110 4.230 4.340 0.000 0.000 0.210 50 L C 1.810 178.700 176.870 0.033 0.000 1.092 50 L CA 1.400 56.259 54.840 0.033 0.000 0.759 50 L CB -0.676 41.408 42.059 0.042 0.000 0.903 50 L HN -0.013 nan 8.230 nan 0.000 0.435 51 D N -0.609 119.812 120.400 0.034 0.000 2.178 51 D HA -0.177 4.463 4.640 0.000 0.000 0.201 51 D C 2.206 178.522 176.300 0.026 0.000 0.980 51 D CA 1.306 55.326 54.000 0.033 0.000 0.842 51 D CB 0.348 41.170 40.800 0.037 0.000 0.948 51 D HN 0.433 nan 8.370 nan 0.000 0.472 52 Q N -0.028 119.786 119.800 0.023 0.000 2.436 52 Q HA 0.084 4.424 4.340 0.000 0.000 0.209 52 Q C 2.375 178.386 176.000 0.019 0.000 0.965 52 Q CA 0.628 56.443 55.803 0.020 0.000 0.910 52 Q CB -0.805 27.944 28.738 0.018 0.000 0.980 52 Q HN 0.446 nan 8.270 nan 0.000 0.491 53 L N -1.104 120.131 121.223 0.021 0.000 2.395 53 L HA 0.321 4.661 4.340 0.000 0.000 0.218 53 L C 1.282 178.164 176.870 0.021 0.000 1.130 53 L CA 0.582 55.434 54.840 0.021 0.000 0.826 53 L CB 0.236 42.309 42.059 0.023 0.000 0.941 53 L HN 0.529 nan 8.230 nan 0.000 0.451 54 G N -1.589 107.222 108.800 0.019 0.000 2.606 54 G HA2 0.243 4.203 3.960 0.000 0.000 0.300 54 G HA3 0.243 4.203 3.960 0.000 0.000 0.300 54 G C 0.077 174.983 174.900 0.010 0.000 1.360 54 G CA 0.311 45.421 45.100 0.016 0.000 0.783 54 G HN -0.093 nan 8.290 nan 0.000 0.484 55 S N -1.110 114.594 115.700 0.006 0.000 2.593 55 S HA 0.345 4.815 4.470 0.000 0.000 0.217 55 S C 1.218 175.810 174.600 -0.013 0.000 0.966 55 S CA 0.587 58.787 58.200 0.001 0.000 0.914 55 S CB 0.052 63.254 63.200 0.003 0.000 0.776 55 S HN 1.180 nan 8.310 nan 0.000 0.523 56 G N 1.057 109.840 108.800 -0.028 0.000 2.537 56 G HA2 0.390 4.350 3.960 0.000 0.000 0.273 56 G HA3 0.390 4.350 3.960 0.000 0.000 0.273 56 G C -0.729 174.135 174.900 -0.059 0.000 1.189 56 G CA -0.855 44.201 45.100 -0.073 0.000 0.881 56 G HN 0.389 nan 8.290 nan 0.000 0.535 57 K N -0.118 120.224 120.400 -0.096 0.000 2.205 57 K HA 0.448 4.768 4.320 0.000 0.000 0.279 57 K C -0.811 175.819 176.600 0.050 0.000 1.027 57 K CA -0.429 55.868 56.287 0.017 0.000 0.932 57 K CB 1.015 33.600 32.500 0.142 0.000 1.032 57 K HN 0.151 nan 8.250 nan 0.000 0.466 58 V N 6.630 126.614 119.914 0.117 0.000 2.448 58 V HA 0.436 4.556 4.120 0.000 0.000 0.295 58 V C -0.056 176.140 176.094 0.169 0.000 1.025 58 V CA -0.805 61.584 62.300 0.149 0.000 0.859 58 V CB 1.142 33.015 31.823 0.082 0.000 0.988 58 V HN 0.753 nan 8.190 nan 0.000 0.431 59 I N 1.451 122.139 120.570 0.197 0.000 3.002 59 I HA 1.058 5.228 4.170 0.000 0.000 0.310 59 I C 0.106 176.260 176.117 0.061 0.000 1.087 59 I CA -0.769 60.586 61.300 0.093 0.000 1.017 59 I CB 2.571 40.580 38.000 0.014 0.000 1.226 59 I HN 0.639 nan 8.210 nan 0.000 0.443 60 G N 2.462 111.277 108.800 0.025 0.000 2.566 60 G HA2 0.654 4.614 3.960 0.000 0.000 0.311 60 G HA3 0.654 4.614 3.960 0.000 0.000 0.311 60 G C -1.459 173.439 174.900 -0.003 0.000 1.322 60 G CA -0.665 44.445 45.100 0.017 0.000 0.969 60 G HN 0.537 nan 8.290 nan 0.000 0.490 61 V N 1.859 121.771 119.914 -0.004 0.000 2.524 61 V HA 0.322 4.442 4.120 0.000 0.000 0.297 61 V C -0.028 176.063 176.094 -0.006 0.000 1.035 61 V CA -0.825 61.466 62.300 -0.015 0.000 0.867 61 V CB 1.555 33.361 31.823 -0.028 0.000 1.004 61 V HN 0.883 nan 8.190 nan 0.000 0.426 62 Q N 2.704 122.500 119.800 -0.006 0.000 2.286 62 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 62 Q C -0.696 175.303 176.000 -0.001 0.000 1.028 62 Q CA 0.442 56.244 55.803 -0.002 0.000 0.901 62 Q CB 0.744 29.480 28.738 -0.003 0.000 1.183 62 Q HN 0.839 nan 8.270 nan 0.000 0.392 63 T N 3.816 118.373 114.554 0.005 0.000 3.071 63 T HA 0.110 4.460 4.350 0.000 0.000 0.311 63 T C -1.567 173.143 174.700 0.016 0.000 1.042 63 T CA -0.801 61.305 62.100 0.009 0.000 1.028 63 T CB 1.246 70.122 68.868 0.012 0.000 1.068 63 T HN 0.553 nan 8.240 nan 0.000 0.451 64 D N 2.863 123.275 120.400 0.020 0.000 2.411 64 D HA 0.196 4.836 4.640 0.000 0.000 0.225 64 D C 1.584 177.916 176.300 0.053 0.000 1.156 64 D CA -0.803 53.215 54.000 0.030 0.000 0.874 64 D CB 1.081 41.897 40.800 0.026 0.000 1.034 64 D HN 0.349 nan 8.370 nan 0.000 0.502 65 V N 2.247 122.196 119.914 0.058 0.000 2.867 65 V HA -0.147 3.973 4.120 0.000 0.000 0.260 65 V C 1.781 177.969 176.094 0.157 0.000 1.099 65 V CA 1.737 64.091 62.300 0.090 0.000 1.122 65 V CB -1.074 30.786 31.823 0.061 0.000 0.708 65 V HN 0.523 nan 8.190 nan 0.000 0.490 66 S N -0.361 115.413 115.700 0.124 0.000 2.555 66 S HA -0.069 4.401 4.470 0.000 0.000 0.230 66 S C 0.801 175.562 174.600 0.268 0.000 0.978 66 S CA 0.736 59.036 58.200 0.167 0.000 0.934 66 S CB -0.577 62.678 63.200 0.092 0.000 0.766 66 S HN 0.735 nan 8.310 nan 0.000 0.533 67 D N 0.971 121.479 120.400 0.180 0.000 2.414 67 D HA 0.345 4.985 4.640 0.000 0.000 0.232 67 D C 0.907 177.186 176.300 -0.034 0.000 1.070 67 D CA -0.648 53.393 54.000 0.068 0.000 0.839 67 D CB 1.634 42.449 40.800 0.025 0.000 1.079 67 D HN 0.051 nan 8.370 nan 0.000 0.521 68 R N 3.999 124.286 120.500 -0.355 0.000 2.091 68 R HA -0.105 4.235 4.340 0.000 0.000 0.238 68 R C 1.675 177.837 176.300 -0.230 0.000 1.136 68 R CA 2.238 57.991 56.100 -0.578 0.000 0.959 68 R CB -0.685 29.007 30.300 -1.014 0.000 0.856 68 R HN 0.426 nan 8.270 nan 0.000 0.437 69 A N 0.330 123.047 122.820 -0.172 0.000 1.940 69 A HA -0.217 4.103 4.320 0.000 0.000 0.219 69 A C 2.088 179.637 177.584 -0.058 0.000 1.176 69 A CA 1.722 53.701 52.037 -0.098 0.000 0.631 69 A CB -0.509 18.444 19.000 -0.078 0.000 0.814 69 A HN 0.595 nan 8.150 nan 0.000 0.446 70 Q N -1.235 118.540 119.800 -0.040 0.000 2.172 70 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 70 Q C 2.266 178.262 176.000 -0.007 0.000 0.964 70 Q CA 1.380 57.173 55.803 -0.017 0.000 0.855 70 Q CB -0.385 28.353 28.738 -0.000 0.000 0.918 70 Q HN 0.772 nan 8.270 nan 0.000 0.444 71 C N 1.124 120.427 119.300 0.004 0.000 2.429 71 C HA -0.128 4.332 4.460 0.000 0.000 0.277 71 C C 2.092 177.082 174.990 -0.001 0.000 1.262 71 C CA 0.610 59.642 59.018 0.024 0.000 1.733 71 C CB -0.738 27.049 27.740 0.078 0.000 2.010 71 C HN 0.524 nan 8.230 nan 0.000 0.483 72 D N 1.034 121.420 120.400 -0.024 0.000 2.123 72 D HA -0.098 4.542 4.640 0.000 0.000 0.196 72 D C 2.300 178.581 176.300 -0.031 0.000 0.992 72 D CA 1.754 55.737 54.000 -0.029 0.000 0.833 72 D CB -0.556 40.219 40.800 -0.043 0.000 0.954 72 D HN 0.501 nan 8.370 nan 0.000 0.455 73 A N 0.786 123.587 122.820 -0.033 0.000 1.902 73 A HA -0.158 4.162 4.320 0.000 0.000 0.217 73 A C 2.158 179.717 177.584 -0.042 0.000 1.181 73 A CA 1.174 53.189 52.037 -0.036 0.000 0.623 73 A CB -0.739 18.241 19.000 -0.032 0.000 0.818 73 A HN 0.260 nan 8.150 nan 0.000 0.443 74 L N -0.071 121.132 121.223 -0.033 0.000 1.989 74 L HA -0.101 4.239 4.340 0.000 0.000 0.211 74 L C 2.648 179.486 176.870 -0.055 0.000 1.071 74 L CA 2.470 57.287 54.840 -0.039 0.000 0.749 74 L CB -1.011 41.038 42.059 -0.016 0.000 0.890 74 L HN 0.339 nan 8.230 nan 0.000 0.431 75 A N -0.381 122.417 122.820 -0.037 0.000 1.908 75 A HA -0.111 4.209 4.320 0.000 0.000 0.218 75 A C 2.374 179.921 177.584 -0.062 0.000 1.181 75 A CA 1.748 53.761 52.037 -0.040 0.000 0.627 75 A CB -1.727 17.262 19.000 -0.019 0.000 0.818 75 A HN 0.578 nan 8.150 nan 0.000 0.445 76 G N -0.677 108.088 108.800 -0.058 0.000 2.469 76 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 76 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 76 G C 1.733 176.575 174.900 -0.097 0.000 1.150 76 G CA 0.910 45.971 45.100 -0.065 0.000 0.763 76 G HN 0.434 nan 8.290 nan 0.000 0.561 77 R N 0.593 121.023 120.500 -0.117 0.000 2.075 77 R HA 0.067 4.407 4.340 0.000 0.000 0.232 77 R C 2.999 179.126 176.300 -0.288 0.000 1.126 77 R CA 1.226 57.227 56.100 -0.164 0.000 0.963 77 R CB -0.980 29.233 30.300 -0.145 0.000 0.858 77 R HN 0.360 nan 8.270 nan 0.000 0.435 78 A N 0.758 123.392 122.820 -0.310 0.000 1.877 78 A HA -0.113 4.207 4.320 0.000 0.000 0.216 78 A C 2.471 179.829 177.584 -0.376 0.000 1.186 78 A CA 1.589 53.310 52.037 -0.526 0.000 0.620 78 A CB -0.645 18.219 19.000 -0.226 0.000 0.822 78 A HN 0.098 nan 8.150 nan 0.000 0.443 79 V N 0.147 119.965 119.914 -0.160 0.000 2.343 79 V HA -0.227 3.893 4.120 0.000 0.000 0.247 79 V C 3.112 179.158 176.094 -0.081 0.000 1.051 79 V CA 2.692 64.951 62.300 -0.069 0.000 1.036 79 V CB -1.399 30.400 31.823 -0.041 0.000 0.654 79 V HN 0.799 nan 8.190 nan 0.000 0.451 80 E N -0.190 119.939 120.200 -0.119 0.000 2.077 80 E HA -0.270 4.080 4.350 0.000 0.000 0.193 80 E C 2.030 178.573 176.600 -0.095 0.000 0.989 80 E CA 1.525 57.870 56.400 -0.091 0.000 0.800 80 E CB -0.392 29.255 29.700 -0.089 0.000 0.746 80 E HN 0.695 nan 8.360 nan 0.000 0.452 81 E N -1.257 118.820 120.200 -0.205 0.000 2.170 81 E HA 0.046 4.396 4.350 0.000 0.000 0.191 81 E C 1.525 178.168 176.600 0.072 0.000 0.981 81 E CA 0.645 56.944 56.400 -0.169 0.000 0.830 81 E CB 0.072 29.552 29.700 -0.367 0.000 0.775 81 E HN 0.623 nan 8.360 nan 0.000 0.470 82 F N -0.797 119.146 119.950 -0.011 0.000 2.694 82 F HA 0.346 4.873 4.527 0.000 0.000 0.292 82 F C 1.757 177.551 175.800 -0.010 0.000 1.121 82 F CA 0.427 58.420 58.000 -0.011 0.000 1.352 82 F CB 0.080 39.069 39.000 -0.019 0.000 1.107 82 F HN 0.096 nan 8.300 nan 0.000 0.597 83 G N -0.022 108.867 108.800 0.149 0.000 2.175 83 G HA2 0.092 4.052 3.960 0.000 0.000 0.244 83 G HA3 0.092 4.052 3.960 0.000 0.000 0.244 83 G C 0.565 175.508 174.900 0.073 0.000 0.982 83 G CA 0.122 45.272 45.100 0.083 0.000 0.641 83 G HN 0.970 nan 8.290 nan 0.000 0.527 84 G N -1.247 107.617 108.800 0.107 0.000 2.320 84 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 84 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 84 G C -1.689 173.280 174.900 0.115 0.000 1.306 84 G CA -0.279 44.867 45.100 0.077 0.000 0.836 84 G HN 0.920 nan 8.290 nan 0.000 0.517 85 I N 0.752 121.363 120.570 0.068 0.000 2.512 85 I HA 0.331 4.501 4.170 0.000 0.000 0.287 85 I C -0.495 175.634 176.117 0.020 0.000 1.069 85 I CA -0.752 60.586 61.300 0.063 0.000 1.056 85 I CB 2.389 40.415 38.000 0.043 0.000 1.229 85 I HN 0.489 nan 8.210 nan 0.000 0.429 86 D N 4.146 124.544 120.400 -0.002 0.000 2.380 86 D HA 0.149 4.789 4.640 0.000 0.000 0.212 86 D C 0.168 176.447 176.300 -0.034 0.000 1.021 86 D CA 1.059 55.049 54.000 -0.017 0.000 0.884 86 D CB 1.446 42.232 40.800 -0.023 0.000 1.001 86 D HN 0.150 nan 8.370 nan 0.000 0.506 87 V N 1.478 121.352 119.914 -0.067 0.000 2.623 87 V HA 0.277 4.397 4.120 0.000 0.000 0.304 87 V C -0.572 175.468 176.094 -0.090 0.000 1.054 87 V CA -0.931 61.312 62.300 -0.096 0.000 0.882 87 V CB 2.960 34.659 31.823 -0.207 0.000 1.002 87 V HN -0.201 nan 8.190 nan 0.000 0.424 88 V N 5.015 124.902 119.914 -0.045 0.000 2.384 88 V HA 0.450 4.570 4.120 0.000 0.000 0.287 88 V C -0.220 175.867 176.094 -0.012 0.000 1.020 88 V CA -0.137 62.147 62.300 -0.027 0.000 0.850 88 V CB 1.254 33.080 31.823 0.005 0.000 0.987 88 V HN 1.064 nan 8.190 nan 0.000 0.436 89 C N 7.292 126.582 119.300 -0.016 0.000 2.168 89 C HA 0.632 5.092 4.460 0.000 0.000 0.333 89 C C 1.040 176.047 174.990 0.029 0.000 1.106 89 C CA -0.751 58.283 59.018 0.026 0.000 1.574 89 C CB -0.424 27.348 27.740 0.053 0.000 2.055 89 C HN 0.976 nan 8.230 nan 0.000 0.473 90 A N 3.330 126.168 122.820 0.030 0.000 2.805 90 A HA 0.219 4.540 4.320 0.000 0.000 0.301 90 A C 0.967 178.565 177.584 0.022 0.000 1.557 90 A CA 0.041 52.090 52.037 0.020 0.000 1.254 90 A CB -0.404 18.600 19.000 0.007 0.000 1.114 90 A HN 0.916 nan 8.150 nan 0.000 0.553 91 N N 1.896 120.615 118.700 0.031 0.000 2.332 91 N HA 0.197 4.937 4.740 0.000 0.000 0.190 91 N C 0.771 176.310 175.510 0.048 0.000 1.117 91 N CA 0.629 53.704 53.050 0.043 0.000 0.883 91 N CB 0.146 38.665 38.487 0.054 0.000 1.089 91 N HN 0.575 nan 8.380 nan 0.000 0.480 92 A N -0.068 122.776 122.820 0.039 0.000 2.540 92 A HA 0.536 4.856 4.320 0.000 0.000 0.239 92 A C 0.527 178.141 177.584 0.049 0.000 1.061 92 A CA 0.677 52.740 52.037 0.043 0.000 0.758 92 A CB -0.389 18.629 19.000 0.029 0.000 0.991 92 A HN 0.423 nan 8.150 nan 0.000 0.502 93 G N -0.113 108.735 108.800 0.080 0.000 2.596 93 G HA2 0.624 4.584 3.960 0.000 0.000 0.296 93 G HA3 0.624 4.584 3.960 0.000 0.000 0.296 93 G C -0.923 174.063 174.900 0.144 0.000 1.513 93 G CA 0.123 45.293 45.100 0.117 0.000 0.851 93 G HN 1.967 nan 8.290 nan 0.000 0.548 94 V N -0.884 119.094 119.914 0.107 0.000 2.919 94 V HA 0.934 5.054 4.120 0.000 0.000 0.316 94 V C -0.290 175.845 176.094 0.068 0.000 1.077 94 V CA -1.213 61.050 62.300 -0.062 0.000 0.977 94 V CB 1.635 33.375 31.823 -0.138 0.000 1.039 94 V HN 1.317 nan 8.190 nan 0.000 0.441 95 F N 0.396 120.309 119.950 -0.061 0.000 2.541 95 F HA 0.653 5.180 4.527 0.000 0.000 0.368 95 F C -2.455 173.401 175.800 0.093 0.000 1.530 95 F CA -1.979 55.914 58.000 -0.178 0.000 1.102 95 F CB -0.193 38.408 39.000 -0.665 0.000 1.382 95 F HN 0.401 nan 8.300 nan 0.000 0.541 96 P HA 0.110 nan 4.420 nan 0.000 0.270 96 P C -0.504 176.807 177.300 0.017 0.000 1.223 96 P CA 0.105 63.218 63.100 0.023 0.000 0.785 96 P CB 1.261 32.947 31.700 -0.023 0.000 0.923 97 D N -0.270 120.017 120.400 -0.188 0.000 2.277 97 D HA 0.543 5.183 4.640 0.000 0.000 0.250 97 D C -0.958 175.156 176.300 -0.311 0.000 1.032 97 D CA -1.057 52.575 54.000 -0.613 0.000 0.947 97 D CB 1.429 41.549 40.800 -1.134 0.000 1.159 97 D HN 0.459 nan 8.370 nan 0.000 0.460 98 A N 1.567 124.131 122.820 -0.427 0.000 2.541 98 A HA 0.511 4.831 4.320 0.000 0.000 0.285 98 A C -2.975 174.392 177.584 -0.362 0.000 1.058 98 A CA -1.213 50.607 52.037 -0.362 0.000 0.886 98 A CB 1.095 19.859 19.000 -0.393 0.000 1.411 98 A HN 0.367 nan 8.150 nan 0.000 0.403 99 P HA 0.113 nan 4.420 nan 0.000 0.267 99 P C 1.121 178.339 177.300 -0.137 0.000 1.200 99 P CA -0.335 62.672 63.100 -0.155 0.000 0.772 99 P CB 0.696 32.336 31.700 -0.101 0.000 0.855 100 L N 3.937 125.105 121.223 -0.093 0.000 2.079 100 L HA -0.187 4.153 4.340 0.000 0.000 0.210 100 L C 2.142 178.980 176.870 -0.053 0.000 1.081 100 L CA 2.200 56.998 54.840 -0.069 0.000 0.752 100 L CB -1.503 40.540 42.059 -0.025 0.000 0.896 100 L HN 0.447 nan 8.230 nan 0.000 0.433 101 A N -1.692 121.102 122.820 -0.043 0.000 2.024 101 A HA -0.201 4.119 4.320 0.000 0.000 0.220 101 A C 2.155 179.716 177.584 -0.038 0.000 1.164 101 A CA 2.266 54.283 52.037 -0.032 0.000 0.643 101 A CB -0.906 18.079 19.000 -0.025 0.000 0.806 101 A HN 0.604 nan 8.150 nan 0.000 0.451 102 T N -4.772 109.750 114.554 -0.054 0.000 3.003 102 T HA 0.360 4.710 4.350 0.000 0.000 0.261 102 T C 0.652 175.317 174.700 -0.060 0.000 1.003 102 T CA 0.105 62.174 62.100 -0.052 0.000 0.917 102 T CB -0.386 68.450 68.868 -0.053 0.000 1.084 102 T HN 0.289 nan 8.240 nan 0.000 0.522 103 M N 4.523 124.073 119.600 -0.083 0.000 2.284 103 M HA 0.178 4.658 4.480 0.000 0.000 0.351 103 M C 0.233 176.508 176.300 -0.042 0.000 1.443 103 M CA 0.336 55.580 55.300 -0.093 0.000 1.031 103 M CB 0.497 33.011 32.600 -0.144 0.000 1.893 103 M HN 0.469 nan 8.290 nan 0.000 0.456 104 T N 2.751 117.293 114.554 -0.021 0.000 2.902 104 T HA 0.468 4.818 4.350 0.000 0.000 0.280 104 T C -2.230 172.480 174.700 0.016 0.000 0.992 104 T CA -1.699 60.398 62.100 -0.004 0.000 1.015 104 T CB 0.994 69.862 68.868 -0.001 0.000 1.044 104 T HN 0.462 nan 8.240 nan 0.000 0.520 105 P HA -0.090 nan 4.420 nan 0.000 0.216 105 P C 1.445 178.766 177.300 0.035 0.000 1.150 105 P CA 1.033 64.144 63.100 0.018 0.000 0.837 105 P CB 0.098 31.801 31.700 0.005 0.000 0.786 106 E N -0.155 120.064 120.200 0.031 0.000 2.077 106 E HA -0.242 4.108 4.350 0.000 0.000 0.193 106 E C 1.970 178.609 176.600 0.065 0.000 0.989 106 E CA 1.120 57.543 56.400 0.038 0.000 0.800 106 E CB -0.240 29.474 29.700 0.024 0.000 0.746 106 E HN 0.274 nan 8.360 nan 0.000 0.452 107 Q N 0.065 119.910 119.800 0.075 0.000 2.079 107 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 107 Q C 2.342 178.477 176.000 0.225 0.000 0.974 107 Q CA 1.178 57.059 55.803 0.130 0.000 0.840 107 Q CB -0.101 28.705 28.738 0.113 0.000 0.898 107 Q HN 0.274 nan 8.270 nan 0.000 0.430 108 L N 1.300 122.645 121.223 0.203 0.000 1.994 108 L HA -0.172 4.168 4.340 0.000 0.000 0.208 108 L C 1.702 178.738 176.870 0.276 0.000 1.071 108 L CA 1.783 56.789 54.840 0.276 0.000 0.745 108 L CB -0.602 41.550 42.059 0.155 0.000 0.892 108 L HN 0.167 nan 8.230 nan 0.000 0.431 109 N N -0.087 118.704 118.700 0.151 0.000 2.166 109 N HA -0.130 4.610 4.740 0.000 0.000 0.186 109 N C 1.738 177.338 175.510 0.150 0.000 1.019 109 N CA 1.379 54.506 53.050 0.129 0.000 0.856 109 N CB -0.484 38.038 38.487 0.058 0.000 0.993 109 N HN 0.577 nan 8.380 nan 0.000 0.426 110 G N 1.675 110.547 108.800 0.119 0.000 2.440 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 110 G C 1.592 176.534 174.900 0.070 0.000 1.154 110 G CA 0.277 45.426 45.100 0.082 0.000 0.767 110 G HN 0.299 nan 8.290 nan 0.000 0.552 111 I N -1.014 119.604 120.570 0.080 0.000 2.353 111 I HA 0.021 4.191 4.170 0.000 0.000 0.248 111 I C 2.335 178.405 176.117 -0.078 0.000 1.119 111 I CA 0.727 62.011 61.300 -0.027 0.000 1.417 111 I CB 0.021 37.926 38.000 -0.158 0.000 1.078 111 I HN 0.167 nan 8.210 nan 0.000 0.421 112 F N 0.819 120.766 119.950 -0.005 0.000 2.186 112 F HA -0.154 4.373 4.527 0.000 0.000 0.299 112 F C 2.552 178.324 175.800 -0.047 0.000 1.090 112 F CA 1.296 59.283 58.000 -0.022 0.000 1.307 112 F CB -0.622 38.367 39.000 -0.019 0.000 1.019 112 F HN 0.089 nan 8.300 nan 0.000 0.489 113 A N -0.245 122.645 122.820 0.118 0.000 1.908 113 A HA -0.144 4.176 4.320 0.000 0.000 0.218 113 A C 2.303 179.888 177.584 0.001 0.000 1.181 113 A CA 2.118 54.184 52.037 0.048 0.000 0.627 113 A CB -1.143 17.893 19.000 0.061 0.000 0.818 113 A HN 0.174 nan 8.150 nan 0.000 0.445 114 V N 0.389 120.300 119.914 -0.004 0.000 2.302 114 V HA -0.161 3.959 4.120 0.000 0.000 0.243 114 V C 2.140 178.204 176.094 -0.049 0.000 1.036 114 V CA 2.074 64.364 62.300 -0.017 0.000 1.020 114 V CB -0.912 30.904 31.823 -0.012 0.000 0.657 114 V HN 0.524 nan 8.190 nan 0.000 0.453 115 N N -0.301 118.347 118.700 -0.086 0.000 2.333 115 N HA -0.032 4.708 4.740 0.000 0.000 0.178 115 N C 1.461 176.889 175.510 -0.135 0.000 1.018 115 N CA 0.994 53.973 53.050 -0.117 0.000 0.882 115 N CB 0.109 38.483 38.487 -0.188 0.000 0.984 115 N HN 0.349 nan 8.380 nan 0.000 0.434 116 V N 0.603 120.442 119.914 -0.126 0.000 2.599 116 V HA 0.063 4.183 4.120 0.000 0.000 0.237 116 V C 1.531 177.586 176.094 -0.065 0.000 1.081 116 V CA 0.605 62.881 62.300 -0.040 0.000 1.107 116 V CB -0.399 31.474 31.823 0.084 0.000 0.808 116 V HN 0.110 nan 8.190 nan 0.000 0.486 117 N N 1.747 120.336 118.700 -0.185 0.000 2.104 117 N HA -0.132 4.608 4.740 0.000 0.000 0.190 117 N C 1.858 177.000 175.510 -0.613 0.000 1.024 117 N CA 1.757 54.475 53.050 -0.554 0.000 0.853 117 N CB -0.843 37.326 38.487 -0.531 0.000 1.008 117 N HN 0.498 nan 8.380 nan 0.000 0.424 118 G N -0.277 108.377 108.800 -0.243 0.000 2.450 118 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 118 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 118 G C 1.601 176.452 174.900 -0.082 0.000 1.130 118 G CA 1.420 46.467 45.100 -0.088 0.000 0.760 118 G HN 0.287 nan 8.290 nan 0.000 0.557 119 T N 0.655 115.126 114.554 -0.139 0.000 2.770 119 T HA -0.005 4.345 4.350 0.000 0.000 0.263 119 T C 2.028 176.538 174.700 -0.316 0.000 1.039 119 T CA 0.828 62.809 62.100 -0.199 0.000 1.142 119 T CB -0.310 68.403 68.868 -0.259 0.000 0.868 119 T HN 0.242 nan 8.240 nan 0.000 0.435 120 F N 0.444 120.079 119.950 -0.525 0.000 2.069 120 F HA -0.160 4.367 4.527 0.000 0.000 0.298 120 F C 2.288 178.037 175.800 -0.085 0.000 1.113 120 F CA 1.340 59.059 58.000 -0.467 0.000 1.214 120 F CB -0.519 38.213 39.000 -0.447 0.000 0.978 120 F HN 0.169 nan 8.300 nan 0.000 0.474 121 Y N -0.272 120.082 120.300 0.091 0.000 2.242 121 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 121 Y C 2.418 178.336 175.900 0.028 0.000 1.137 121 Y CA 0.263 58.397 58.100 0.057 0.000 1.181 121 Y CB -1.656 36.826 38.460 0.037 0.000 0.989 121 Y HN 0.036 nan 8.280 nan 0.000 0.527 122 A N -0.258 122.656 122.820 0.157 0.000 1.902 122 A HA -0.119 4.201 4.320 0.000 0.000 0.217 122 A C 2.513 180.142 177.584 0.075 0.000 1.181 122 A CA 1.959 54.049 52.037 0.088 0.000 0.623 122 A CB -1.127 17.901 19.000 0.046 0.000 0.818 122 A HN 0.231 nan 8.150 nan 0.000 0.443 123 V N -0.099 119.859 119.914 0.073 0.000 2.307 123 V HA -0.304 3.816 4.120 0.000 0.000 0.245 123 V C 2.645 178.803 176.094 0.106 0.000 1.045 123 V CA 2.198 64.556 62.300 0.096 0.000 1.024 123 V CB -0.956 30.964 31.823 0.163 0.000 0.651 123 V HN 0.636 nan 8.190 nan 0.000 0.449 124 Q N -0.020 119.865 119.800 0.142 0.000 2.061 124 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 124 Q C 2.427 178.474 176.000 0.078 0.000 0.984 124 Q CA 1.934 57.817 55.803 0.132 0.000 0.846 124 Q CB -0.488 28.360 28.738 0.184 0.000 0.902 124 Q HN 0.667 nan 8.270 nan 0.000 0.421 125 A N 0.118 122.982 122.820 0.074 0.000 1.940 125 A HA -0.195 4.125 4.320 0.000 0.000 0.219 125 A C 2.119 179.715 177.584 0.020 0.000 1.176 125 A CA 1.400 53.458 52.037 0.035 0.000 0.631 125 A CB -0.642 18.378 19.000 0.033 0.000 0.814 125 A HN 0.516 nan 8.150 nan 0.000 0.446 126 C N -1.199 118.118 119.300 0.028 0.000 2.696 126 C HA 0.223 4.683 4.460 0.000 0.000 0.264 126 C C 2.268 177.261 174.990 0.005 0.000 1.288 126 C CA 0.308 59.334 59.018 0.014 0.000 1.717 126 C CB -1.205 26.546 27.740 0.018 0.000 1.893 126 C HN 0.656 nan 8.230 nan 0.000 0.577 127 L N 1.864 123.093 121.223 0.009 0.000 2.017 127 L HA -0.110 4.230 4.340 0.000 0.000 0.208 127 L C 2.000 178.840 176.870 -0.050 0.000 1.073 127 L CA 2.140 56.973 54.840 -0.012 0.000 0.745 127 L CB -0.827 41.234 42.059 0.005 0.000 0.894 127 L HN 0.222 nan 8.230 nan 0.000 0.432 128 D N -0.074 120.300 120.400 -0.043 0.000 2.123 128 D HA -0.182 4.458 4.640 0.000 0.000 0.196 128 D C 2.180 178.452 176.300 -0.046 0.000 0.992 128 D CA 1.655 55.622 54.000 -0.056 0.000 0.833 128 D CB -0.225 40.554 40.800 -0.036 0.000 0.954 128 D HN 0.508 nan 8.370 nan 0.000 0.455 129 A N 0.556 123.361 122.820 -0.026 0.000 1.898 129 A HA -0.103 4.217 4.320 0.000 0.000 0.216 129 A C 2.426 180.002 177.584 -0.014 0.000 1.181 129 A CA 0.843 52.872 52.037 -0.013 0.000 0.620 129 A CB -0.754 18.246 19.000 -0.000 0.000 0.819 129 A HN 0.207 nan 8.150 nan 0.000 0.442 130 L N -0.604 120.608 121.223 -0.018 0.000 2.083 130 L HA -0.179 4.161 4.340 0.000 0.000 0.209 130 L C 2.443 179.299 176.870 -0.024 0.000 1.083 130 L CA 1.135 55.966 54.840 -0.015 0.000 0.752 130 L CB -0.506 41.547 42.059 -0.010 0.000 0.899 130 L HN 0.383 nan 8.230 nan 0.000 0.433 131 I N -0.109 120.420 120.570 -0.069 0.000 2.179 131 I HA -0.280 3.890 4.170 0.000 0.000 0.242 131 I C 2.756 178.854 176.117 -0.032 0.000 1.088 131 I CA 1.264 62.504 61.300 -0.099 0.000 1.357 131 I CB -0.443 37.400 38.000 -0.262 0.000 1.051 131 I HN 0.189 nan 8.210 nan 0.000 0.409 132 A N -0.303 122.500 122.820 -0.029 0.000 2.015 132 A HA -0.217 4.103 4.320 0.000 0.000 0.219 132 A C 2.453 180.040 177.584 0.005 0.000 1.163 132 A CA 1.911 53.943 52.037 -0.008 0.000 0.646 132 A CB -0.708 18.288 19.000 -0.008 0.000 0.806 132 A HN 0.426 nan 8.150 nan 0.000 0.448 133 S N -1.218 114.485 115.700 0.005 0.000 2.365 133 S HA 0.063 4.533 4.470 0.000 0.000 0.225 133 S C 1.788 176.398 174.600 0.016 0.000 1.039 133 S CA 2.441 60.647 58.200 0.011 0.000 1.033 133 S CB -0.552 62.653 63.200 0.009 0.000 0.887 133 S HN 1.919 nan 8.310 nan 0.000 0.447 134 G N -0.345 108.469 108.800 0.023 0.000 2.225 134 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 134 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 134 G C 0.548 175.466 174.900 0.029 0.000 0.988 134 G CA 0.858 45.977 45.100 0.030 0.000 0.625 134 G HN 1.694 nan 8.290 nan 0.000 0.527 135 S N -0.246 115.468 115.700 0.022 0.000 2.694 135 S HA 0.633 5.103 4.470 0.000 0.000 0.232 135 S C 0.712 175.320 174.600 0.012 0.000 1.017 135 S CA 0.600 58.811 58.200 0.019 0.000 1.139 135 S CB 0.596 63.805 63.200 0.016 0.000 1.247 135 S HN 1.592 nan 8.310 nan 0.000 0.452 136 G N 1.667 110.476 108.800 0.015 0.000 2.544 136 G HA2 0.526 4.486 3.960 0.000 0.000 0.242 136 G HA3 0.526 4.486 3.960 0.000 0.000 0.242 136 G C -0.296 174.605 174.900 0.002 0.000 1.247 136 G CA -0.483 44.621 45.100 0.007 0.000 0.840 136 G HN 0.401 nan 8.290 nan 0.000 0.578 137 R N 0.212 120.709 120.500 -0.004 0.000 2.564 137 R HA 0.399 4.739 4.340 0.000 0.000 0.284 137 R C -1.522 174.777 176.300 -0.002 0.000 1.031 137 R CA -0.702 55.394 56.100 -0.006 0.000 0.904 137 R CB 1.979 32.277 30.300 -0.003 0.000 1.199 137 R HN 0.323 nan 8.270 nan 0.000 0.443 138 V N 3.012 122.926 119.914 0.001 0.000 2.409 138 V HA 0.478 4.598 4.120 0.000 0.000 0.291 138 V C -0.303 175.804 176.094 0.021 0.000 1.020 138 V CA -0.802 61.506 62.300 0.015 0.000 0.848 138 V CB 2.167 34.001 31.823 0.018 0.000 0.990 138 V HN 0.418 nan 8.190 nan 0.000 0.430 139 V N 6.620 126.556 119.914 0.037 0.000 2.443 139 V HA 0.482 4.602 4.120 0.000 0.000 0.293 139 V C -0.321 175.804 176.094 0.052 0.000 1.021 139 V CA -0.453 61.877 62.300 0.050 0.000 0.848 139 V CB 1.729 33.600 31.823 0.081 0.000 0.998 139 V HN 0.647 nan 8.190 nan 0.000 0.424 140 L N 3.731 124.982 121.223 0.047 0.000 2.295 140 L HA 0.528 4.868 4.340 0.000 0.000 0.285 140 L C 0.395 177.285 176.870 0.032 0.000 1.035 140 L CA -0.362 54.504 54.840 0.044 0.000 0.806 140 L CB 1.684 43.777 42.059 0.056 0.000 1.214 140 L HN 0.508 nan 8.230 nan 0.000 0.426 141 T N 1.488 116.059 114.554 0.027 0.000 2.782 141 T HA 0.155 4.505 4.350 0.000 0.000 0.298 141 T C 0.416 175.117 174.700 0.002 0.000 0.944 141 T CA -0.020 62.094 62.100 0.022 0.000 1.001 141 T CB 1.041 69.930 68.868 0.035 0.000 0.932 141 T HN 0.687 nan 8.240 nan 0.000 0.524 142 S N 2.803 118.497 115.700 -0.011 0.000 2.301 142 S HA 0.779 5.249 4.470 0.000 0.000 0.245 142 S C 0.256 174.828 174.600 -0.047 0.000 1.191 142 S CA -0.442 57.731 58.200 -0.045 0.000 1.032 142 S CB 0.897 64.075 63.200 -0.036 0.000 1.104 142 S HN 0.654 nan 8.310 nan 0.000 0.453 143 S N -1.537 114.128 115.700 -0.058 0.000 2.578 143 S HA 0.295 4.765 4.470 0.000 0.000 0.272 143 S C 0.705 175.290 174.600 -0.024 0.000 1.145 143 S CA -0.132 58.049 58.200 -0.031 0.000 0.835 143 S CB 0.397 63.590 63.200 -0.011 0.000 1.104 143 S HN 0.769 nan 8.310 nan 0.000 0.458 144 I N 0.419 120.983 120.570 -0.009 0.000 2.454 144 I HA 0.105 4.275 4.170 0.000 0.000 0.254 144 I C 0.694 176.824 176.117 0.022 0.000 1.156 144 I CA 0.948 62.249 61.300 0.002 0.000 1.433 144 I CB -0.964 37.036 38.000 0.001 0.000 1.082 144 I HN 0.457 nan 8.210 nan 0.000 0.432 145 T N 2.501 117.081 114.554 0.044 0.000 2.743 145 T HA 0.509 4.859 4.350 0.000 0.000 0.290 145 T C 0.807 175.531 174.700 0.040 0.000 0.908 145 T CA 0.359 62.518 62.100 0.098 0.000 1.092 145 T CB 0.922 69.909 68.868 0.199 0.000 0.882 145 T HN 0.749 nan 8.240 nan 0.000 0.531 146 G N 5.999 114.833 108.800 0.055 0.000 2.981 146 G HA2 -0.151 3.809 3.960 0.000 0.000 0.198 146 G HA3 -0.151 3.809 3.960 0.000 0.000 0.198 146 G C -1.696 173.221 174.900 0.027 0.000 1.806 146 G CA -0.283 44.835 45.100 0.031 0.000 1.374 146 G HN 0.592 nan 8.290 nan 0.000 0.555 147 P HA 0.247 nan 4.420 nan 0.000 0.218 147 P C 1.586 178.897 177.300 0.019 0.000 1.149 147 P CA 1.387 64.494 63.100 0.012 0.000 0.817 147 P CB 0.002 31.701 31.700 -0.001 0.000 0.785 148 I N -3.224 117.359 120.570 0.021 0.000 3.739 148 I HA 0.079 4.249 4.170 0.000 0.000 0.272 148 I C 0.983 177.118 176.117 0.030 0.000 1.167 148 I CA 0.460 61.773 61.300 0.021 0.000 1.386 148 I CB -0.157 37.850 38.000 0.013 0.000 1.490 148 I HN -0.092 nan 8.210 nan 0.000 0.452 149 T N -0.745 113.834 114.554 0.042 0.000 2.938 149 T HA 0.748 5.098 4.350 0.000 0.000 0.285 149 T C -0.091 174.664 174.700 0.091 0.000 1.028 149 T CA -0.668 61.464 62.100 0.054 0.000 1.005 149 T CB 2.029 70.929 68.868 0.053 0.000 1.157 149 T HN 0.185 nan 8.240 nan 0.000 0.550 150 G N -0.689 108.169 108.800 0.096 0.000 2.481 150 G HA2 0.597 4.557 3.960 0.000 0.000 0.315 150 G HA3 0.597 4.557 3.960 0.000 0.000 0.315 150 G C -2.237 172.777 174.900 0.191 0.000 1.231 150 G CA -0.759 44.432 45.100 0.152 0.000 0.968 150 G HN 0.694 nan 8.290 nan 0.000 0.482 151 Y N 1.461 121.874 120.300 0.189 0.000 2.287 151 Y HA 0.404 4.954 4.550 0.000 0.000 0.325 151 Y C -2.417 173.702 175.900 0.365 0.000 1.139 151 Y CA -2.225 56.018 58.100 0.239 0.000 1.167 151 Y CB 2.214 40.790 38.460 0.193 0.000 1.158 151 Y HN 0.373 nan 8.280 nan 0.000 0.434 152 P HA 0.196 nan 4.420 nan 0.000 0.261 152 P C 0.724 178.251 177.300 0.378 0.000 1.173 152 P CA 2.367 65.675 63.100 0.347 0.000 0.760 152 P CB 0.576 32.405 31.700 0.216 0.000 0.783 153 G N 1.659 110.523 108.800 0.106 0.000 2.232 153 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 153 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 153 G C 0.252 174.904 174.900 -0.413 0.000 0.996 153 G CA -0.470 44.460 45.100 -0.284 0.000 0.626 153 G HN 0.525 nan 8.290 nan 0.000 0.509 154 W N 1.989 123.421 121.300 0.219 0.000 2.357 154 W HA 0.386 5.046 4.660 0.000 0.000 0.386 154 W C 1.708 178.460 176.519 0.388 0.000 0.889 154 W CA 0.371 57.925 57.345 0.348 0.000 2.425 154 W CB 0.005 29.623 29.460 0.264 0.000 1.244 154 W HN 0.465 nan 8.180 nan 0.000 0.646 155 S N 0.092 116.017 115.700 0.375 0.000 2.382 155 S HA -0.287 4.183 4.470 0.000 0.000 0.228 155 S C 1.751 176.576 174.600 0.375 0.000 1.027 155 S CA 2.019 60.397 58.200 0.297 0.000 0.991 155 S CB -0.629 62.666 63.200 0.158 0.000 0.823 155 S HN 0.398 nan 8.310 nan 0.000 0.469 156 H N 0.375 119.576 119.070 0.217 0.000 2.357 156 H HA -0.043 4.513 4.556 0.000 0.000 0.301 156 H C 2.020 177.455 175.328 0.179 0.000 1.082 156 H CA 1.529 57.725 56.048 0.247 0.000 1.342 156 H CB -1.631 28.272 29.762 0.235 0.000 1.389 156 H HN 0.545 nan 8.280 nan 0.000 0.511 157 Y N 2.285 122.696 120.300 0.184 0.000 2.145 157 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 157 Y C 2.892 178.835 175.900 0.073 0.000 1.145 157 Y CA 2.018 60.140 58.100 0.037 0.000 1.148 157 Y CB -0.734 37.887 38.460 0.269 0.000 0.981 157 Y HN 0.319 nan 8.280 nan 0.000 0.507 158 G N -0.154 108.748 108.800 0.171 0.000 2.442 158 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 158 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 158 G C 1.832 176.726 174.900 -0.010 0.000 1.141 158 G CA 1.068 46.192 45.100 0.039 0.000 0.763 158 G HN 0.632 nan 8.290 nan 0.000 0.554 159 A N 0.873 123.746 122.820 0.088 0.000 1.908 159 A HA -0.089 4.231 4.320 0.000 0.000 0.218 159 A C 2.683 180.265 177.584 -0.004 0.000 1.181 159 A CA 2.931 55.060 52.037 0.154 0.000 0.627 159 A CB -1.208 18.036 19.000 0.407 0.000 0.818 159 A HN 0.590 nan 8.150 nan 0.000 0.445 160 T N -2.445 111.898 114.554 -0.351 0.000 2.821 160 T HA -0.119 4.231 4.350 0.000 0.000 0.267 160 T C 1.816 176.330 174.700 -0.310 0.000 1.046 160 T CA 1.461 63.224 62.100 -0.562 0.000 1.139 160 T CB -0.204 68.202 68.868 -0.771 0.000 0.871 160 T HN 0.321 nan 8.240 nan 0.000 0.454 161 K N 1.580 121.769 120.400 -0.351 0.000 2.103 161 K HA 0.279 4.599 4.320 0.000 0.000 0.204 161 K C 2.753 179.282 176.600 -0.119 0.000 1.052 161 K CA 1.236 57.356 56.287 -0.278 0.000 0.945 161 K CB -0.936 31.325 32.500 -0.399 0.000 0.722 161 K HN 0.520 nan 8.250 nan 0.000 0.443 162 A N 1.669 124.448 122.820 -0.068 0.000 1.898 162 A HA -0.063 4.257 4.320 0.000 0.000 0.216 162 A C 2.436 180.049 177.584 0.048 0.000 1.181 162 A CA 1.931 53.971 52.037 0.006 0.000 0.620 162 A CB -0.619 18.403 19.000 0.035 0.000 0.819 162 A HN 0.274 nan 8.150 nan 0.000 0.442 163 A N -0.489 122.373 122.820 0.070 0.000 1.917 163 A HA -0.292 4.028 4.320 0.000 0.000 0.219 163 A C 2.101 179.773 177.584 0.147 0.000 1.182 163 A CA 1.888 54.012 52.037 0.146 0.000 0.633 163 A CB -0.680 18.454 19.000 0.222 0.000 0.819 163 A HN 0.676 nan 8.150 nan 0.000 0.448 164 Q N -0.558 119.283 119.800 0.068 0.000 2.135 164 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 164 Q C 2.032 178.113 176.000 0.135 0.000 0.981 164 Q CA 1.521 57.373 55.803 0.082 0.000 0.856 164 Q CB -0.338 28.404 28.738 0.006 0.000 0.902 164 Q HN 0.725 nan 8.270 nan 0.000 0.425 165 L N -0.750 120.517 121.223 0.073 0.000 2.156 165 L HA -0.021 4.319 4.340 0.000 0.000 0.208 165 L C 2.359 179.261 176.870 0.054 0.000 1.095 165 L CA 0.892 55.760 54.840 0.047 0.000 0.770 165 L CB -0.746 41.327 42.059 0.022 0.000 0.914 165 L HN 0.307 nan 8.230 nan 0.000 0.439 166 G N 0.260 109.117 108.800 0.095 0.000 2.422 166 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 166 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 166 G C 1.488 176.464 174.900 0.126 0.000 1.146 166 G CA 0.478 45.640 45.100 0.103 0.000 0.769 166 G HN 0.305 nan 8.290 nan 0.000 0.547 167 F N 1.253 121.209 119.950 0.009 0.000 2.095 167 F HA -0.087 4.440 4.527 0.000 0.000 0.298 167 F C 2.548 178.282 175.800 -0.111 0.000 1.104 167 F CA 2.110 60.059 58.000 -0.085 0.000 1.232 167 F CB -0.285 38.525 39.000 -0.318 0.000 0.987 167 F HN 0.178 nan 8.300 nan 0.000 0.475 168 M N 0.616 120.031 119.600 -0.308 0.000 2.082 168 M HA -0.280 4.200 4.480 0.000 0.000 0.258 168 M C 2.333 178.463 176.300 -0.283 0.000 1.069 168 M CA 2.123 57.201 55.300 -0.370 0.000 1.102 168 M CB -0.401 32.123 32.600 -0.127 0.000 1.336 168 M HN 0.184 nan 8.290 nan 0.000 0.404 169 R N -0.882 119.526 120.500 -0.152 0.000 2.120 169 R HA -0.103 4.237 4.340 0.000 0.000 0.234 169 R C 2.003 178.233 176.300 -0.118 0.000 1.123 169 R CA 1.868 57.905 56.100 -0.106 0.000 0.975 169 R CB -0.551 29.720 30.300 -0.049 0.000 0.866 169 R HN 0.485 nan 8.270 nan 0.000 0.446 170 T N 0.461 114.933 114.554 -0.137 0.000 2.852 170 T HA 0.046 4.396 4.350 0.000 0.000 0.256 170 T C 1.926 176.514 174.700 -0.187 0.000 1.038 170 T CA 0.972 63.003 62.100 -0.115 0.000 1.141 170 T CB -0.057 68.787 68.868 -0.040 0.000 0.869 170 T HN 0.315 nan 8.240 nan 0.000 0.439 171 A N 1.629 124.222 122.820 -0.378 0.000 1.940 171 A HA 0.103 4.423 4.320 0.000 0.000 0.219 171 A C 2.586 180.015 177.584 -0.258 0.000 1.176 171 A CA 1.865 53.649 52.037 -0.422 0.000 0.631 171 A CB -1.043 17.401 19.000 -0.928 0.000 0.814 171 A HN 0.493 nan 8.150 nan 0.000 0.446 172 A N -0.074 122.602 122.820 -0.241 0.000 1.940 172 A HA -0.107 4.213 4.320 0.000 0.000 0.219 172 A C 2.097 179.612 177.584 -0.116 0.000 1.176 172 A CA 1.625 53.567 52.037 -0.158 0.000 0.631 172 A CB -0.574 18.340 19.000 -0.144 0.000 0.814 172 A HN 0.535 nan 8.150 nan 0.000 0.446 173 I N -1.187 119.318 120.570 -0.108 0.000 2.233 173 I HA -0.190 3.980 4.170 0.000 0.000 0.243 173 I C 2.517 178.594 176.117 -0.066 0.000 1.093 173 I CA 1.577 62.829 61.300 -0.079 0.000 1.380 173 I CB -0.364 37.597 38.000 -0.064 0.000 1.067 173 I HN 0.414 nan 8.210 nan 0.000 0.413 174 E N 1.025 121.189 120.200 -0.060 0.000 2.153 174 E HA -0.155 4.195 4.350 0.000 0.000 0.194 174 E C 2.070 178.667 176.600 -0.004 0.000 0.988 174 E CA 0.965 57.349 56.400 -0.027 0.000 0.811 174 E CB 0.133 29.826 29.700 -0.011 0.000 0.746 174 E HN 0.462 nan 8.360 nan 0.000 0.466 175 L N -0.551 120.668 121.223 -0.006 0.000 2.585 175 L HA 0.215 4.555 4.340 0.000 0.000 0.226 175 L C 2.225 179.106 176.870 0.018 0.000 1.113 175 L CA 0.237 55.118 54.840 0.069 0.000 0.876 175 L CB 0.039 42.125 42.059 0.045 0.000 1.072 175 L HN 0.117 nan 8.230 nan 0.000 0.468 176 A N 1.348 124.142 122.820 -0.045 0.000 1.972 176 A HA -0.089 4.231 4.320 0.000 0.000 0.219 176 A C -0.142 177.394 177.584 -0.080 0.000 1.169 176 A CA 1.333 53.337 52.037 -0.055 0.000 0.635 176 A CB -1.444 17.514 19.000 -0.069 0.000 0.810 176 A HN 0.273 nan 8.150 nan 0.000 0.446 177 P HA -0.103 nan 4.420 nan 0.000 0.222 177 P C 0.628 177.767 177.300 -0.269 0.000 1.147 177 P CA 0.976 63.932 63.100 -0.240 0.000 0.790 177 P CB -0.117 31.366 31.700 -0.362 0.000 0.780 178 H N -1.358 117.710 119.070 -0.003 0.000 2.526 178 H HA 0.239 4.795 4.556 0.000 0.000 0.274 178 H C 1.153 176.481 175.328 -0.000 0.000 0.999 178 H CA 0.863 56.911 56.048 0.000 0.000 1.157 178 H CB -0.280 29.482 29.762 0.000 0.000 1.407 178 H HN 0.014 nan 8.280 nan 0.000 0.568 179 K N 0.908 121.351 120.400 0.071 0.000 3.117 179 K HA -0.177 4.143 4.320 0.000 0.000 0.269 179 K C 0.072 176.699 176.600 0.046 0.000 1.098 179 K CA 1.223 57.539 56.287 0.048 0.000 0.785 179 K CB -3.068 29.461 32.500 0.048 0.000 1.242 179 K HN 0.435 nan 8.250 nan 0.000 0.491 180 I N 2.068 122.668 120.570 0.050 0.000 2.354 180 I HA 0.384 4.554 4.170 0.000 0.000 0.292 180 I C 1.090 177.203 176.117 -0.005 0.000 0.989 180 I CA -0.381 60.936 61.300 0.028 0.000 1.188 180 I CB 2.044 40.068 38.000 0.041 0.000 1.342 180 I HN 0.475 nan 8.210 nan 0.000 0.457 181 T N 3.306 117.850 114.554 -0.018 0.000 2.922 181 T HA 0.693 5.043 4.350 0.000 0.000 0.285 181 T C -0.408 174.264 174.700 -0.047 0.000 1.005 181 T CA -0.659 61.416 62.100 -0.041 0.000 1.061 181 T CB 1.798 70.642 68.868 -0.040 0.000 1.007 181 T HN 0.247 nan 8.240 nan 0.000 0.502 182 V N 3.448 123.321 119.914 -0.069 0.000 2.488 182 V HA 0.528 4.648 4.120 0.000 0.000 0.293 182 V C -0.733 175.318 176.094 -0.071 0.000 1.027 182 V CA -0.913 61.338 62.300 -0.082 0.000 0.862 182 V CB 1.232 32.961 31.823 -0.157 0.000 1.008 182 V HN 0.968 nan 8.190 nan 0.000 0.428 183 N N 2.202 120.881 118.700 -0.036 0.000 2.571 183 N HA 0.895 5.635 4.740 0.000 0.000 0.273 183 N C -0.753 174.758 175.510 0.002 0.000 1.340 183 N CA -0.442 52.597 53.050 -0.018 0.000 0.789 183 N CB 2.838 41.325 38.487 -0.001 0.000 1.514 183 N HN 0.760 nan 8.380 nan 0.000 0.499 184 A N 0.467 123.293 122.820 0.008 0.000 2.498 184 A HA 0.781 5.101 4.320 0.000 0.000 0.298 184 A C -1.042 176.554 177.584 0.020 0.000 1.075 184 A CA -0.551 51.496 52.037 0.017 0.000 0.714 184 A CB 1.089 20.096 19.000 0.010 0.000 1.299 184 A HN 0.552 nan 8.150 nan 0.000 0.407 185 I N 1.186 121.768 120.570 0.020 0.000 2.433 185 I HA 0.378 4.548 4.170 0.000 0.000 0.292 185 I C -0.413 175.707 176.117 0.005 0.000 1.001 185 I CA -0.203 61.107 61.300 0.017 0.000 1.119 185 I CB 1.966 39.980 38.000 0.024 0.000 1.289 185 I HN 0.587 nan 8.210 nan 0.000 0.438 186 M N 7.564 127.163 119.600 -0.001 0.000 2.131 186 M HA 0.350 4.830 4.480 0.000 0.000 0.345 186 M C -2.574 173.718 176.300 -0.014 0.000 1.060 186 M CA -1.633 53.661 55.300 -0.010 0.000 1.011 186 M CB 0.909 33.503 32.600 -0.010 0.000 1.328 186 M HN 0.100 nan 8.290 nan 0.000 0.396 187 P HA 0.108 nan 4.420 nan 0.000 0.271 187 P C 0.262 177.538 177.300 -0.041 0.000 1.216 187 P CA 0.075 63.157 63.100 -0.030 0.000 0.776 187 P CB 0.933 32.610 31.700 -0.038 0.000 0.881 188 G N 2.541 111.314 108.800 -0.044 0.000 3.229 188 G HA2 0.051 4.011 3.960 0.000 0.000 0.165 188 G HA3 0.051 4.011 3.960 0.000 0.000 0.165 188 G C -0.168 174.683 174.900 -0.081 0.000 1.753 188 G CA -0.172 44.897 45.100 -0.052 0.000 1.054 188 G HN 0.441 nan 8.290 nan 0.000 0.544 189 N N 1.171 119.825 118.700 -0.077 0.000 2.462 189 N HA 0.317 5.057 4.740 0.000 0.000 0.242 189 N C -0.855 174.610 175.510 -0.076 0.000 1.010 189 N CA -0.125 52.868 53.050 -0.095 0.000 0.939 189 N CB 1.446 39.881 38.487 -0.087 0.000 1.127 189 N HN 0.050 nan 8.380 nan 0.000 0.509 190 I N 2.629 123.148 120.570 -0.085 0.000 2.378 190 I HA 0.258 4.428 4.170 0.000 0.000 0.291 190 I C 0.607 176.696 176.117 -0.047 0.000 0.992 190 I CA -0.900 60.364 61.300 -0.059 0.000 1.154 190 I CB 1.325 39.290 38.000 -0.058 0.000 1.315 190 I HN 0.313 nan 8.210 nan 0.000 0.448 191 M N 7.327 126.911 119.600 -0.027 0.000 2.303 191 M HA 0.172 4.652 4.480 0.000 0.000 0.350 191 M C 0.181 176.480 176.300 -0.003 0.000 1.518 191 M CA 0.643 55.938 55.300 -0.009 0.000 1.070 191 M CB -0.034 32.564 32.600 -0.003 0.000 1.910 191 M HN 0.804 nan 8.290 nan 0.000 0.458 192 T N 0.595 115.154 114.554 0.008 0.000 2.864 192 T HA 0.486 4.836 4.350 0.000 0.000 0.289 192 T C 0.597 175.313 174.700 0.027 0.000 1.082 192 T CA -0.826 61.285 62.100 0.019 0.000 1.009 192 T CB 1.097 69.983 68.868 0.029 0.000 1.234 192 T HN 0.693 nan 8.240 nan 0.000 0.526 193 E N 0.413 120.630 120.200 0.029 0.000 2.110 193 E HA -0.051 4.299 4.350 0.000 0.000 0.193 193 E C 2.235 178.853 176.600 0.030 0.000 0.988 193 E CA 1.185 57.601 56.400 0.026 0.000 0.804 193 E CB -0.655 29.058 29.700 0.022 0.000 0.745 193 E HN 0.857 nan 8.360 nan 0.000 0.458 194 G N 1.482 110.307 108.800 0.042 0.000 2.446 194 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 194 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 194 G C 1.537 176.462 174.900 0.041 0.000 1.168 194 G CA 0.550 45.677 45.100 0.046 0.000 0.771 194 G HN 0.116 nan 8.290 nan 0.000 0.551 195 L N 0.153 121.407 121.223 0.052 0.000 2.141 195 L HA 0.193 4.533 4.340 0.000 0.000 0.209 195 L C 2.705 179.614 176.870 0.065 0.000 1.094 195 L CA 0.953 55.832 54.840 0.066 0.000 0.763 195 L CB -0.312 41.792 42.059 0.075 0.000 0.908 195 L HN 0.183 nan 8.230 nan 0.000 0.437 196 L N -0.884 120.368 121.223 0.047 0.000 2.187 196 L HA -0.238 4.102 4.340 0.000 0.000 0.213 196 L C 2.333 179.220 176.870 0.028 0.000 1.100 196 L CA 1.091 55.956 54.840 0.041 0.000 0.765 196 L CB -0.404 41.672 42.059 0.029 0.000 0.904 196 L HN 0.352 nan 8.230 nan 0.000 0.437 197 E N -0.251 119.957 120.200 0.013 0.000 2.110 197 E HA -0.198 4.152 4.350 0.000 0.000 0.193 197 E C 1.694 178.279 176.600 -0.026 0.000 0.988 197 E CA 1.035 57.432 56.400 -0.006 0.000 0.804 197 E CB -0.138 29.555 29.700 -0.012 0.000 0.745 197 E HN 0.497 nan 8.360 nan 0.000 0.458 198 N N 0.459 119.127 118.700 -0.052 0.000 2.443 198 N HA -0.062 4.678 4.740 0.000 0.000 0.184 198 N C 0.824 176.325 175.510 -0.015 0.000 1.037 198 N CA 1.214 54.187 53.050 -0.128 0.000 0.896 198 N CB 0.070 38.341 38.487 -0.359 0.000 0.959 198 N HN 0.226 nan 8.380 nan 0.000 0.442 199 G N -0.579 108.246 108.800 0.042 0.000 2.746 199 G HA2 -0.183 3.777 3.960 0.000 0.000 0.685 199 G HA3 -0.183 3.777 3.960 0.000 0.000 0.685 199 G C 0.690 175.651 174.900 0.103 0.000 1.350 199 G CA 0.228 45.365 45.100 0.062 0.000 0.837 199 G HN 0.274 nan 8.290 nan 0.000 0.564 200 E N -0.878 119.365 120.200 0.071 0.000 2.152 200 E HA 0.177 4.527 4.350 0.000 0.000 0.192 200 E C 2.674 179.312 176.600 0.064 0.000 0.983 200 E CA 2.518 58.953 56.400 0.059 0.000 0.818 200 E CB -1.050 28.672 29.700 0.036 0.000 0.758 200 E HN 2.008 nan 8.360 nan 0.000 0.467 201 E N -0.586 119.660 120.200 0.076 0.000 2.106 201 E HA -0.119 4.231 4.350 0.000 0.000 0.192 201 E C 1.928 178.583 176.600 0.092 0.000 0.984 201 E CA 1.200 57.641 56.400 0.069 0.000 0.806 201 E CB -0.972 28.769 29.700 0.067 0.000 0.750 201 E HN 0.775 nan 8.360 nan 0.000 0.458 202 Y N 0.631 120.936 120.300 0.009 0.000 2.145 202 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 202 Y C 2.239 178.142 175.900 0.006 0.000 1.145 202 Y CA 2.008 60.115 58.100 0.011 0.000 1.148 202 Y CB -0.205 38.263 38.460 0.013 0.000 0.981 202 Y HN 0.209 nan 8.280 nan 0.000 0.507 203 I N 0.081 120.666 120.570 0.025 0.000 2.226 203 I HA -0.323 3.847 4.170 0.000 0.000 0.245 203 I C 2.680 178.739 176.117 -0.096 0.000 1.100 203 I CA 1.241 62.505 61.300 -0.061 0.000 1.374 203 I CB -0.801 37.217 38.000 0.030 0.000 1.057 203 I HN 0.320 nan 8.210 nan 0.000 0.413 204 A N -0.211 122.580 122.820 -0.048 0.000 1.908 204 A HA -0.254 4.066 4.320 0.000 0.000 0.218 204 A C 2.498 180.039 177.584 -0.072 0.000 1.181 204 A CA 2.268 54.278 52.037 -0.045 0.000 0.627 204 A CB -0.837 18.153 19.000 -0.017 0.000 0.818 204 A HN 0.403 nan 8.150 nan 0.000 0.445 205 S N -1.019 114.622 115.700 -0.098 0.000 2.356 205 S HA -0.213 4.257 4.470 0.000 0.000 0.223 205 S C 2.115 176.630 174.600 -0.142 0.000 1.032 205 S CA 1.822 59.957 58.200 -0.108 0.000 1.005 205 S CB -0.416 62.714 63.200 -0.115 0.000 0.867 205 S HN 0.604 nan 8.310 nan 0.000 0.449 206 M N 0.983 120.447 119.600 -0.227 0.000 2.117 206 M HA -0.060 4.420 4.480 0.000 0.000 0.262 206 M C 2.059 178.288 176.300 -0.118 0.000 1.065 206 M CA 1.790 56.969 55.300 -0.201 0.000 1.114 206 M CB -0.471 31.959 32.600 -0.283 0.000 1.361 206 M HN 0.420 nan 8.290 nan 0.000 0.408 207 A N 0.438 123.197 122.820 -0.101 0.000 2.019 207 A HA -0.148 4.172 4.320 0.000 0.000 0.219 207 A C 2.030 179.583 177.584 -0.053 0.000 1.164 207 A CA 1.453 53.450 52.037 -0.066 0.000 0.644 207 A CB -0.677 18.292 19.000 -0.053 0.000 0.805 207 A HN 0.616 nan 8.150 nan 0.000 0.449 208 R N -0.230 120.237 120.500 -0.055 0.000 2.235 208 R HA 0.024 4.364 4.340 0.000 0.000 0.213 208 R C 1.335 177.611 176.300 -0.040 0.000 1.059 208 R CA 1.056 57.131 56.100 -0.042 0.000 0.997 208 R CB -0.105 30.173 30.300 -0.037 0.000 0.884 208 R HN 0.428 nan 8.270 nan 0.000 0.462 209 S N 0.463 116.134 115.700 -0.047 0.000 2.593 209 S HA 0.198 4.668 4.470 0.000 0.000 0.217 209 S C 0.505 175.083 174.600 -0.038 0.000 0.966 209 S CA 0.230 58.406 58.200 -0.042 0.000 0.914 209 S CB 0.157 63.330 63.200 -0.046 0.000 0.776 209 S HN 0.143 nan 8.310 nan 0.000 0.523 210 I N 1.735 122.282 120.570 -0.038 0.000 2.378 210 I HA 0.273 4.443 4.170 0.000 0.000 0.291 210 I C -2.022 174.078 176.117 -0.029 0.000 0.992 210 I CA -2.571 58.708 61.300 -0.034 0.000 1.154 210 I CB 1.964 39.941 38.000 -0.038 0.000 1.315 210 I HN -0.175 nan 8.210 nan 0.000 0.448 211 P HA -0.195 nan 4.420 nan 0.000 0.216 211 P C 1.465 178.752 177.300 -0.023 0.000 1.150 211 P CA 1.215 64.301 63.100 -0.023 0.000 0.837 211 P CB 0.279 31.966 31.700 -0.021 0.000 0.786 212 A N -0.784 122.021 122.820 -0.024 0.000 2.076 212 A HA 0.106 4.426 4.320 0.000 0.000 0.220 212 A C 1.907 179.477 177.584 -0.024 0.000 1.160 212 A CA 1.686 53.709 52.037 -0.024 0.000 0.653 212 A CB -1.614 17.371 19.000 -0.025 0.000 0.801 212 A HN 0.293 nan 8.150 nan 0.000 0.455 213 G N -3.105 105.679 108.800 -0.026 0.000 2.143 213 G HA2 0.207 4.167 3.960 0.000 0.000 0.249 213 G HA3 0.207 4.167 3.960 0.000 0.000 0.249 213 G C 0.223 175.107 174.900 -0.027 0.000 0.981 213 G CA 0.754 45.838 45.100 -0.026 0.000 0.665 213 G HN 1.986 nan 8.290 nan 0.000 0.528 214 A N -1.262 121.541 122.820 -0.028 0.000 2.612 214 A HA 0.811 5.131 4.320 0.000 0.000 0.293 214 A C -0.473 177.092 177.584 -0.031 0.000 1.075 214 A CA -0.637 51.383 52.037 -0.028 0.000 0.680 214 A CB 0.974 19.962 19.000 -0.021 0.000 1.279 214 A HN 0.939 nan 8.150 nan 0.000 0.411 215 L N 1.287 122.490 121.223 -0.033 0.000 2.464 215 L HA 0.500 4.840 4.340 0.000 0.000 0.264 215 L C 1.451 178.305 176.870 -0.027 0.000 1.199 215 L CA 1.334 56.152 54.840 -0.036 0.000 0.818 215 L CB 0.601 42.638 42.059 -0.037 0.000 1.102 215 L HN 0.968 nan 8.230 nan 0.000 0.473 216 G N -0.240 108.542 108.800 -0.029 0.000 2.535 216 G HA2 0.556 4.516 3.960 0.000 0.000 0.282 216 G HA3 0.556 4.516 3.960 0.000 0.000 0.282 216 G C -0.532 174.357 174.900 -0.017 0.000 1.350 216 G CA 0.118 45.205 45.100 -0.021 0.000 1.039 216 G HN 0.681 nan 8.290 nan 0.000 0.509 217 T N -2.886 111.662 114.554 -0.011 0.000 2.924 217 T HA 0.543 4.893 4.350 0.000 0.000 0.291 217 T C -2.106 172.584 174.700 -0.016 0.000 1.045 217 T CA -1.601 60.493 62.100 -0.009 0.000 1.015 217 T CB 2.460 71.328 68.868 0.001 0.000 1.103 217 T HN 0.113 nan 8.240 nan 0.000 0.496 218 P HA -0.107 nan 4.420 nan 0.000 0.218 218 P C 1.362 178.627 177.300 -0.058 0.000 1.148 218 P CA 1.169 64.252 63.100 -0.028 0.000 0.822 218 P CB 0.040 31.729 31.700 -0.019 0.000 0.784 219 E N -0.646 119.511 120.200 -0.072 0.000 2.274 219 E HA -0.169 4.181 4.350 0.000 0.000 0.194 219 E C 1.173 177.710 176.600 -0.105 0.000 0.996 219 E CA 0.778 57.075 56.400 -0.172 0.000 0.840 219 E CB -0.842 28.741 29.700 -0.194 0.000 0.772 219 E HN 0.163 nan 8.360 nan 0.000 0.491 220 D N 1.512 121.921 120.400 0.015 0.000 2.133 220 D HA -0.172 4.468 4.640 0.000 0.000 0.195 220 D C 1.989 178.295 176.300 0.010 0.000 0.997 220 D CA 1.156 55.188 54.000 0.053 0.000 0.840 220 D CB -0.027 40.785 40.800 0.021 0.000 0.947 220 D HN 0.294 nan 8.370 nan 0.000 0.452 221 I N 0.902 121.458 120.570 -0.024 0.000 2.202 221 I HA -0.116 4.054 4.170 0.000 0.000 0.242 221 I C 2.677 178.763 176.117 -0.052 0.000 1.091 221 I CA 1.123 62.410 61.300 -0.023 0.000 1.368 221 I CB -1.764 36.227 38.000 -0.015 0.000 1.058 221 I HN -0.027 nan 8.210 nan 0.000 0.410 222 G N -0.051 108.675 108.800 -0.124 0.000 2.422 222 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 222 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 222 G C 1.559 176.280 174.900 -0.299 0.000 1.146 222 G CA 0.850 45.818 45.100 -0.220 0.000 0.769 222 G HN 0.461 nan 8.290 nan 0.000 0.547 223 H N -0.954 118.035 119.070 -0.136 0.000 2.389 223 H HA 0.031 4.587 4.556 0.000 0.000 0.299 223 H C 2.318 177.578 175.328 -0.112 0.000 1.081 223 H CA 0.915 56.875 56.048 -0.147 0.000 1.345 223 H CB 0.079 29.773 29.762 -0.114 0.000 1.393 223 H HN 0.302 nan 8.280 nan 0.000 0.520 224 L N 0.672 121.923 121.223 0.046 0.000 2.072 224 L HA -0.007 4.333 4.340 0.000 0.000 0.205 224 L C 2.365 179.278 176.870 0.071 0.000 1.079 224 L CA 1.628 56.507 54.840 0.065 0.000 0.752 224 L CB -0.917 41.169 42.059 0.045 0.000 0.906 224 L HN 0.218 nan 8.230 nan 0.000 0.436 225 A N -0.171 122.657 122.820 0.013 0.000 1.917 225 A HA -0.191 4.129 4.320 0.000 0.000 0.219 225 A C 2.477 180.070 177.584 0.014 0.000 1.182 225 A CA 2.168 54.239 52.037 0.056 0.000 0.633 225 A CB -1.270 17.799 19.000 0.115 0.000 0.819 225 A HN 0.594 nan 8.150 nan 0.000 0.448 226 A N -1.121 121.522 122.820 -0.295 0.000 1.877 226 A HA -0.059 4.261 4.320 0.000 0.000 0.216 226 A C 2.069 179.606 177.584 -0.078 0.000 1.186 226 A CA 1.725 53.514 52.037 -0.414 0.000 0.620 226 A CB -0.787 17.899 19.000 -0.523 0.000 0.822 226 A HN 0.789 nan 8.150 nan 0.000 0.443 227 F N 0.771 120.624 119.950 -0.162 0.000 2.095 227 F HA -0.171 4.356 4.527 0.000 0.000 0.298 227 F C 1.857 177.624 175.800 -0.055 0.000 1.104 227 F CA 1.876 59.764 58.000 -0.187 0.000 1.232 227 F CB -0.427 38.408 39.000 -0.274 0.000 0.987 227 F HN 0.139 nan 8.300 nan 0.000 0.475 228 L N 0.047 121.139 121.223 -0.219 0.000 2.131 228 L HA -0.178 4.163 4.340 0.000 0.000 0.210 228 L C 2.631 179.390 176.870 -0.186 0.000 1.092 228 L CA 1.079 55.766 54.840 -0.256 0.000 0.759 228 L CB -1.098 40.950 42.059 -0.019 0.000 0.903 228 L HN 0.290 nan 8.230 nan 0.000 0.435 229 A N -0.516 122.281 122.820 -0.038 0.000 2.167 229 A HA -0.013 4.307 4.320 0.000 0.000 0.214 229 A C 1.361 178.953 177.584 0.013 0.000 1.151 229 A CA 0.795 52.868 52.037 0.059 0.000 0.735 229 A CB -0.808 18.380 19.000 0.313 0.000 0.802 229 A HN 0.462 nan 8.150 nan 0.000 0.467 230 T N -2.800 111.712 114.554 -0.070 0.000 2.856 230 T HA 0.213 4.563 4.350 0.000 0.000 0.306 230 T C 0.792 175.476 174.700 -0.025 0.000 1.062 230 T CA 0.032 62.126 62.100 -0.009 0.000 1.083 230 T CB 0.757 69.664 68.868 0.065 0.000 0.984 230 T HN 0.320 nan 8.240 nan 0.000 0.542 231 K N 0.646 121.061 120.400 0.026 0.000 2.147 231 K HA -0.122 4.198 4.320 0.000 0.000 0.205 231 K C 2.117 178.731 176.600 0.025 0.000 1.049 231 K CA 1.572 57.872 56.287 0.021 0.000 0.936 231 K CB -0.112 32.405 32.500 0.028 0.000 0.722 231 K HN 0.660 nan 8.250 nan 0.000 0.446 232 E N 0.256 120.492 120.200 0.060 0.000 2.347 232 E HA -0.077 4.273 4.350 0.000 0.000 0.196 232 E C 1.122 177.760 176.600 0.064 0.000 1.008 232 E CA 0.763 57.232 56.400 0.115 0.000 0.852 232 E CB 0.133 30.010 29.700 0.296 0.000 0.783 232 E HN 0.280 nan 8.360 nan 0.000 0.505 233 A N 0.249 122.982 122.820 -0.144 0.000 2.411 233 A HA 0.303 4.623 4.320 0.000 0.000 0.251 233 A C 1.917 179.465 177.584 -0.059 0.000 1.317 233 A CA 0.414 52.311 52.037 -0.233 0.000 0.904 233 A CB -0.472 18.097 19.000 -0.717 0.000 0.993 233 A HN 0.282 nan 8.150 nan 0.000 0.504 234 G N -1.480 107.329 108.800 0.016 0.000 2.470 234 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 234 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 234 G C 1.063 176.038 174.900 0.126 0.000 1.121 234 G CA 0.910 46.043 45.100 0.055 0.000 0.766 234 G HN 0.562 nan 8.290 nan 0.000 0.553 235 Y N 0.630 120.932 120.300 0.003 0.000 2.468 235 Y HA 0.442 4.992 4.550 0.000 0.000 0.268 235 Y C 0.676 176.586 175.900 0.017 0.000 1.177 235 Y CA -1.298 56.809 58.100 0.012 0.000 1.265 235 Y CB 0.182 38.656 38.460 0.023 0.000 1.103 235 Y HN -0.027 nan 8.280 nan 0.000 0.522 236 I N 0.680 121.271 120.570 0.034 0.000 2.312 236 I HA 0.277 4.447 4.170 0.000 0.000 0.290 236 I C 0.126 176.209 176.117 -0.056 0.000 1.008 236 I CA -0.156 61.141 61.300 -0.005 0.000 1.226 236 I CB 1.252 39.288 38.000 0.061 0.000 1.371 236 I HN -0.113 nan 8.210 nan 0.000 0.468 237 T N 3.336 117.833 114.554 -0.095 0.000 2.894 237 T HA 0.541 4.891 4.350 0.000 0.000 0.309 237 T C 0.469 175.115 174.700 -0.089 0.000 1.208 237 T CA 0.327 62.371 62.100 -0.093 0.000 1.016 237 T CB 1.589 70.388 68.868 -0.116 0.000 1.192 237 T HN 0.930 nan 8.240 nan 0.000 0.491 238 G N 2.436 111.186 108.800 -0.084 0.000 2.166 238 G HA2 -0.180 3.780 3.960 0.000 0.000 0.260 238 G HA3 -0.180 3.780 3.960 0.000 0.000 0.260 238 G C -0.089 174.781 174.900 -0.051 0.000 0.986 238 G CA 0.264 45.316 45.100 -0.079 0.000 0.683 238 G HN 0.697 nan 8.290 nan 0.000 0.527 239 Q N -0.165 119.614 119.800 -0.034 0.000 2.241 239 Q HA 0.699 5.039 4.340 0.000 0.000 0.254 239 Q C 0.167 176.164 176.000 -0.005 0.000 0.917 239 Q CA 0.242 56.038 55.803 -0.013 0.000 0.919 239 Q CB 1.826 30.567 28.738 0.006 0.000 1.237 239 Q HN 0.841 nan 8.270 nan 0.000 0.434 240 A N 3.957 126.776 122.820 -0.002 0.000 2.271 240 A HA 0.703 5.023 4.320 0.000 0.000 0.317 240 A C -0.459 177.128 177.584 0.006 0.000 1.245 240 A CA -0.591 51.447 52.037 0.002 0.000 0.857 240 A CB 0.356 19.355 19.000 -0.001 0.000 1.175 240 A HN 0.702 nan 8.150 nan 0.000 0.512 241 I N 2.430 123.006 120.570 0.010 0.000 2.418 241 I HA 0.480 4.650 4.170 0.000 0.000 0.287 241 I C 0.629 176.747 176.117 0.003 0.000 1.008 241 I CA -0.487 60.819 61.300 0.009 0.000 1.104 241 I CB 1.942 39.954 38.000 0.020 0.000 1.264 241 I HN 0.689 nan 8.210 nan 0.000 0.438 242 A N 6.184 129.002 122.820 -0.003 0.000 2.401 242 A HA 0.574 4.894 4.320 0.000 0.000 0.259 242 A C -0.146 177.431 177.584 -0.012 0.000 1.103 242 A CA -0.224 51.808 52.037 -0.008 0.000 0.789 242 A CB 0.498 19.492 19.000 -0.010 0.000 1.035 242 A HN 0.517 nan 8.150 nan 0.000 0.491 243 V N 4.051 123.956 119.914 -0.014 0.000 2.276 243 V HA 0.292 4.412 4.120 0.000 0.000 0.268 243 V C -0.284 175.796 176.094 -0.023 0.000 1.032 243 V CA 0.101 62.391 62.300 -0.018 0.000 0.810 243 V CB 0.648 32.463 31.823 -0.013 0.000 1.060 243 V HN 1.050 nan 8.190 nan 0.000 0.446 244 D N 2.267 122.653 120.400 -0.024 0.000 2.497 244 D HA 0.121 4.761 4.640 0.000 0.000 0.256 244 D C 1.251 177.534 176.300 -0.028 0.000 1.273 244 D CA 0.490 54.474 54.000 -0.027 0.000 0.812 244 D CB 0.618 41.404 40.800 -0.024 0.000 1.190 244 D HN 0.673 nan 8.370 nan 0.000 0.524 245 G N 0.743 109.527 108.800 -0.026 0.000 2.203 245 G HA2 -0.083 3.877 3.960 0.000 0.000 0.263 245 G HA3 -0.083 3.877 3.960 0.000 0.000 0.263 245 G C 1.274 176.159 174.900 -0.025 0.000 1.012 245 G CA 0.886 45.970 45.100 -0.027 0.000 0.749 245 G HN 1.467 nan 8.290 nan 0.000 0.512 246 G N -1.269 107.517 108.800 -0.023 0.000 2.157 246 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 246 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 246 G C 0.980 175.868 174.900 -0.021 0.000 0.979 246 G CA 1.387 46.474 45.100 -0.021 0.000 0.650 246 G HN 1.602 nan 8.290 nan 0.000 0.529 247 Q N 0.839 120.625 119.800 -0.023 0.000 2.112 247 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 247 Q C 2.710 178.698 176.000 -0.019 0.000 0.987 247 Q CA 3.484 59.273 55.803 -0.023 0.000 0.858 247 Q CB -0.343 28.380 28.738 -0.025 0.000 0.905 247 Q HN 1.357 nan 8.270 nan 0.000 0.420 248 V N -2.219 117.686 119.914 -0.015 0.000 3.217 248 V HA -0.012 4.108 4.120 0.000 0.000 0.264 248 V C 1.885 177.972 176.094 -0.012 0.000 1.135 248 V CA 1.076 63.369 62.300 -0.011 0.000 1.142 248 V CB -0.595 31.224 31.823 -0.006 0.000 0.754 248 V HN 0.331 nan 8.190 nan 0.000 0.484 249 L N -0.213 121.001 121.223 -0.014 0.000 2.095 249 L HA 0.194 4.534 4.340 0.000 0.000 0.204 249 L C -0.841 176.021 176.870 -0.013 0.000 1.080 249 L CA 0.162 54.995 54.840 -0.013 0.000 0.759 249 L CB -1.604 40.447 42.059 -0.013 0.000 0.914 249 L HN 0.408 nan 8.230 nan 0.000 0.439 250 P HA -0.013 nan 4.420 nan 0.000 0.271 250 P C 0.358 177.649 177.300 -0.016 0.000 1.216 250 P CA 0.209 63.299 63.100 -0.016 0.000 0.776 250 P CB 0.780 32.469 31.700 -0.018 0.000 0.881 251 E N 1.299 121.491 120.200 -0.014 0.000 2.110 251 E HA -0.106 4.244 4.350 0.000 0.000 0.193 251 E C 0.277 176.868 176.600 -0.016 0.000 0.988 251 E CA 1.114 57.506 56.400 -0.013 0.000 0.804 251 E CB 0.224 29.918 29.700 -0.011 0.000 0.745 251 E HN 0.626 nan 8.360 nan 0.000 0.458 252 S N -2.406 113.283 115.700 -0.018 0.000 2.683 252 S HA 0.080 4.550 4.470 0.000 0.000 0.269 252 S C 0.382 174.969 174.600 -0.021 0.000 1.165 252 S CA -0.557 57.630 58.200 -0.021 0.000 0.840 252 S CB 0.348 63.537 63.200 -0.018 0.000 1.169 252 S HN 0.064 nan 8.310 nan 0.000 0.490 253 L N 1.520 122.729 121.223 -0.023 0.000 2.081 253 L HA -0.010 4.330 4.340 0.000 0.000 0.212 253 L C 1.608 178.467 176.870 -0.018 0.000 1.080 253 L CA 2.323 57.150 54.840 -0.022 0.000 0.754 253 L CB -1.231 40.815 42.059 -0.022 0.000 0.893 253 L HN 0.779 nan 8.230 nan 0.000 0.433 254 D N -0.218 120.173 120.400 -0.015 0.000 2.265 254 D HA -0.117 4.523 4.640 0.000 0.000 0.208 254 D C 1.984 178.277 176.300 -0.013 0.000 0.977 254 D CA 1.278 55.270 54.000 -0.013 0.000 0.871 254 D CB -0.078 40.716 40.800 -0.011 0.000 0.925 254 D HN 0.526 nan 8.370 nan 0.000 0.485 255 A N -0.107 122.704 122.820 -0.014 0.000 2.251 255 A HA 0.137 4.457 4.320 0.000 0.000 0.209 255 A C 0.973 178.549 177.584 -0.014 0.000 1.187 255 A CA -0.185 51.844 52.037 -0.013 0.000 0.823 255 A CB -0.161 18.831 19.000 -0.013 0.000 0.846 255 A HN 0.124 nan 8.150 nan 0.000 0.486 256 I N 1.333 121.894 120.570 -0.016 0.000 2.371 256 I HA 0.322 4.492 4.170 0.000 0.000 0.290 256 I C 0.632 176.740 176.117 -0.015 0.000 1.028 256 I CA -0.377 60.913 61.300 -0.017 0.000 1.345 256 I CB 1.381 39.369 38.000 -0.019 0.000 1.407 256 I HN 0.228 nan 8.210 nan 0.000 0.501 257 A N 5.448 128.260 122.820 -0.014 0.000 2.331 257 A HA 0.695 5.015 4.320 0.000 0.000 0.283 257 A C 0.220 177.796 177.584 -0.014 0.000 1.142 257 A CA -0.294 51.735 52.037 -0.013 0.000 0.812 257 A CB 0.538 19.530 19.000 -0.013 0.000 1.074 257 A HN 0.770 nan 8.150 nan 0.000 0.497 258 T N 0.000 114.546 114.554 -0.013 0.000 3.816 258 T HA 0.000 4.350 4.350 0.000 0.000 0.228 258 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 258 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658