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 2rhc_1_A DATA FIRST_RESID 5 DATA SEQUENCE DSEVALVTGA TSGIGLEIAR RLGKEGLRVF VCARGEEGLR TTLKELREAG DATA SEQUENCE VEADGRTCDV RSVPEIEALV AAVVERYGPV DVLVNNAGRP GGGATAELAD DATA SEQUENCE ELWLDVVETN LTGVFRVTKQ VLKAGGMLER GTGRIVNIAS TGGKQGVVHA DATA SEQUENCE APYSASKHGV VGFTKALGLE LARTGITVNA VCPGFVETPM AASVREHYSD DATA SEQUENCE IWEVSTEEAF DRITARVPIG RYVQPSEVAE MVAYLIGPGA AAVTAQALNV DATA SEQUENCE CGGLGNY 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.289 176.300 -0.019 0.000 2.045 5 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 5 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 6 S N 0.891 116.573 115.700 -0.030 0.000 2.549 6 S HA 0.053 4.522 4.470 -0.001 0.000 0.278 6 S C 0.427 174.996 174.600 -0.052 0.000 1.344 6 S CA -0.049 58.124 58.200 -0.045 0.000 1.025 6 S CB 0.579 63.741 63.200 -0.063 0.000 0.851 6 S HN 0.108 nan 8.310 nan 0.000 0.530 7 E N 0.026 120.195 120.200 -0.052 0.000 2.373 7 E HA 0.360 4.709 4.350 -0.001 0.000 0.263 7 E C -0.776 175.783 176.600 -0.070 0.000 1.073 7 E CA -0.647 55.725 56.400 -0.047 0.000 0.894 7 E CB 0.874 30.552 29.700 -0.037 0.000 1.008 7 E HN 0.438 nan 8.360 nan 0.000 0.420 8 V N 1.644 121.529 119.914 -0.048 0.000 2.394 8 V HA 0.495 4.614 4.120 -0.001 0.000 0.282 8 V C -0.109 175.979 176.094 -0.010 0.000 1.031 8 V CA -0.514 61.758 62.300 -0.046 0.000 0.881 8 V CB 1.184 33.013 31.823 0.010 0.000 0.982 8 V HN 0.729 nan 8.190 nan 0.000 0.451 9 A N 5.110 127.932 122.820 0.004 0.000 2.350 9 A HA 0.899 5.219 4.320 -0.001 0.000 0.324 9 A C -1.216 176.429 177.584 0.101 0.000 1.118 9 A CA -0.583 51.475 52.037 0.035 0.000 0.783 9 A CB 1.493 20.502 19.000 0.015 0.000 1.236 9 A HN 0.815 nan 8.150 nan 0.000 0.457 10 L N 3.009 124.287 121.223 0.091 0.000 2.325 10 L HA 0.709 5.048 4.340 -0.001 0.000 0.281 10 L C -1.282 175.648 176.870 0.099 0.000 1.004 10 L CA -0.274 54.646 54.840 0.133 0.000 0.823 10 L CB 1.764 43.873 42.059 0.083 0.000 1.236 10 L HN 0.392 nan 8.230 nan 0.000 0.415 11 V N 3.546 123.527 119.914 0.112 0.000 2.407 11 V HA 0.506 4.625 4.120 -0.001 0.000 0.291 11 V C 0.250 176.387 176.094 0.073 0.000 1.018 11 V CA -0.397 61.946 62.300 0.073 0.000 0.842 11 V CB 1.675 33.531 31.823 0.054 0.000 0.996 11 V HN 0.860 nan 8.190 nan 0.000 0.426 12 T N 0.670 115.258 114.554 0.056 0.000 2.889 12 T HA 0.553 4.902 4.350 -0.001 0.000 0.291 12 T C 0.943 175.664 174.700 0.035 0.000 0.995 12 T CA 0.317 62.446 62.100 0.048 0.000 1.092 12 T CB 1.357 70.246 68.868 0.036 0.000 0.954 12 T HN 1.977 nan 8.240 nan 0.000 0.506 13 G N 1.280 110.098 108.800 0.030 0.000 2.350 13 G HA2 0.066 4.026 3.960 -0.001 0.000 0.298 13 G HA3 0.066 4.026 3.960 -0.001 0.000 0.298 13 G C 0.401 175.313 174.900 0.019 0.000 1.037 13 G CA -0.140 44.973 45.100 0.022 0.000 1.074 13 G HN 1.622 nan 8.290 nan 0.000 0.511 14 A N 0.080 122.910 122.820 0.016 0.000 2.827 14 A HA 0.670 4.989 4.320 -0.001 0.000 0.300 14 A C 1.618 179.202 177.584 0.000 0.000 1.237 14 A CA 1.134 53.178 52.037 0.011 0.000 0.964 14 A CB 0.080 19.090 19.000 0.015 0.000 1.143 14 A HN 1.366 nan 8.150 nan 0.000 0.554 15 T N -3.779 110.774 114.554 -0.001 0.000 3.092 15 T HA 0.436 4.785 4.350 -0.001 0.000 0.258 15 T C 0.366 175.062 174.700 -0.005 0.000 1.031 15 T CA 0.391 62.487 62.100 -0.007 0.000 0.925 15 T CB -0.039 68.823 68.868 -0.010 0.000 1.036 15 T HN 0.395 nan 8.240 nan 0.000 0.544 16 S N -1.177 114.523 115.700 -0.001 0.000 2.565 16 S HA 0.595 5.065 4.470 -0.001 0.000 0.269 16 S C 0.791 175.392 174.600 0.002 0.000 1.153 16 S CA 0.226 58.425 58.200 -0.002 0.000 0.835 16 S CB 0.978 64.176 63.200 -0.003 0.000 1.122 16 S HN 1.023 nan 8.310 nan 0.000 0.462 17 G N 3.213 112.012 108.800 -0.002 0.000 2.684 17 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.342 17 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.342 17 G C 1.025 175.930 174.900 0.009 0.000 1.316 17 G CA 0.954 46.054 45.100 0.001 0.000 0.994 17 G HN 1.022 nan 8.290 nan 0.000 0.541 18 I N 1.468 122.048 120.570 0.017 0.000 2.118 18 I HA -0.153 4.016 4.170 -0.001 0.000 0.241 18 I C 3.166 179.296 176.117 0.021 0.000 1.070 18 I CA 2.033 63.347 61.300 0.023 0.000 1.327 18 I CB -0.864 37.156 38.000 0.033 0.000 1.034 18 I HN 0.605 nan 8.210 nan 0.000 0.405 19 G N 0.905 109.718 108.800 0.021 0.000 2.440 19 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 19 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 19 G C 1.644 176.553 174.900 0.015 0.000 1.154 19 G CA 0.779 45.891 45.100 0.020 0.000 0.767 19 G HN 0.268 nan 8.290 nan 0.000 0.552 20 L N 0.654 121.883 121.223 0.010 0.000 2.017 20 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 20 L C 2.555 179.429 176.870 0.006 0.000 1.073 20 L CA 2.501 57.344 54.840 0.005 0.000 0.745 20 L CB -0.623 41.436 42.059 0.001 0.000 0.894 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 E N -0.226 119.980 120.200 0.009 0.000 2.150 21 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 21 E C 2.111 178.718 176.600 0.012 0.000 0.985 21 E CA 1.529 57.935 56.400 0.010 0.000 0.814 21 E CB -0.327 29.381 29.700 0.013 0.000 0.752 21 E HN 0.634 nan 8.360 nan 0.000 0.466 22 I N -0.027 120.552 120.570 0.015 0.000 2.252 22 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 22 I C 2.276 178.400 176.117 0.013 0.000 1.102 22 I CA 0.946 62.256 61.300 0.017 0.000 1.385 22 I CB -0.338 37.674 38.000 0.021 0.000 1.064 22 I HN 0.166 nan 8.210 nan 0.000 0.414 23 A N 0.917 123.745 122.820 0.012 0.000 1.902 23 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 23 A C 2.372 179.957 177.584 0.002 0.000 1.181 23 A CA 1.493 53.535 52.037 0.009 0.000 0.623 23 A CB -0.535 18.469 19.000 0.007 0.000 0.818 23 A HN 0.306 nan 8.150 nan 0.000 0.443 24 R N -1.222 119.279 120.500 0.002 0.000 2.073 24 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 24 R C 2.478 178.778 176.300 0.001 0.000 1.134 24 R CA 1.612 57.712 56.100 0.000 0.000 0.952 24 R CB -0.289 30.012 30.300 0.001 0.000 0.850 24 R HN 0.427 nan 8.270 nan 0.000 0.433 25 R N 1.355 121.858 120.500 0.005 0.000 2.073 25 R HA -0.055 4.284 4.340 -0.001 0.000 0.234 25 R C 2.027 178.328 176.300 0.002 0.000 1.134 25 R CA 1.529 57.632 56.100 0.006 0.000 0.952 25 R CB -0.765 29.542 30.300 0.012 0.000 0.850 25 R HN 0.204 nan 8.270 nan 0.000 0.433 26 L N -0.762 120.462 121.223 0.000 0.000 2.046 26 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 26 L C 2.400 179.260 176.870 -0.017 0.000 1.077 26 L CA 1.599 56.435 54.840 -0.007 0.000 0.747 26 L CB -1.043 41.013 42.059 -0.005 0.000 0.896 26 L HN 0.482 nan 8.230 nan 0.000 0.432 27 G N 0.154 108.944 108.800 -0.016 0.000 2.422 27 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.218 27 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.218 27 G C 1.651 176.540 174.900 -0.020 0.000 1.146 27 G CA 0.950 46.035 45.100 -0.024 0.000 0.769 27 G HN 0.206 nan 8.290 nan 0.000 0.547 28 K N 0.815 121.209 120.400 -0.011 0.000 2.057 28 K HA -0.066 4.253 4.320 -0.001 0.000 0.207 28 K C 2.139 178.733 176.600 -0.009 0.000 1.049 28 K CA 1.166 57.448 56.287 -0.008 0.000 0.931 28 K CB -0.118 32.381 32.500 -0.002 0.000 0.714 28 K HN 0.162 nan 8.250 nan 0.000 0.440 29 E N -0.730 119.464 120.200 -0.010 0.000 2.516 29 E HA 0.011 4.360 4.350 -0.001 0.000 0.199 29 E C 0.920 177.509 176.600 -0.019 0.000 1.069 29 E CA 0.894 57.288 56.400 -0.011 0.000 0.876 29 E CB 0.122 29.816 29.700 -0.009 0.000 0.843 29 E HN 0.580 nan 8.360 nan 0.000 0.530 30 G N 0.561 109.346 108.800 -0.025 0.000 2.175 30 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 30 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 30 G C 0.122 174.990 174.900 -0.053 0.000 0.982 30 G CA 0.106 45.186 45.100 -0.034 0.000 0.641 30 G HN 0.154 nan 8.290 nan 0.000 0.527 31 L N 0.423 121.612 121.223 -0.058 0.000 2.439 31 L HA 0.575 4.914 4.340 -0.001 0.000 0.261 31 L C 1.312 178.100 176.870 -0.137 0.000 1.153 31 L CA -0.308 54.481 54.840 -0.085 0.000 0.808 31 L CB 0.489 42.510 42.059 -0.063 0.000 1.126 31 L HN 0.153 nan 8.230 nan 0.000 0.460 32 R N 0.752 121.112 120.500 -0.233 0.000 2.216 32 R HA 0.429 4.768 4.340 -0.001 0.000 0.332 32 R C -1.223 174.880 176.300 -0.329 0.000 1.056 32 R CA -0.481 55.340 56.100 -0.464 0.000 0.901 32 R CB 0.749 30.511 30.300 -0.896 0.000 1.039 32 R HN 0.305 nan 8.270 nan 0.000 0.456 33 V N 5.070 124.887 119.914 -0.162 0.000 2.370 33 V HA 0.301 4.421 4.120 -0.001 0.000 0.279 33 V C -0.517 175.691 176.094 0.190 0.000 1.029 33 V CA -0.587 61.725 62.300 0.020 0.000 0.870 33 V CB 0.981 32.809 31.823 0.009 0.000 0.984 33 V HN 0.525 nan 8.190 nan 0.000 0.451 34 F N 5.967 125.994 119.950 0.129 0.000 2.426 34 F HA 0.724 5.251 4.527 0.000 0.000 0.348 34 F C 0.016 175.865 175.800 0.081 0.000 1.124 34 F CA -0.527 57.574 58.000 0.168 0.000 1.008 34 F CB 1.686 40.807 39.000 0.203 0.000 1.139 34 F HN 0.430 nan 8.300 nan 0.000 0.452 35 V N 3.275 123.150 119.914 -0.065 0.000 3.019 35 V HA 0.869 4.988 4.120 -0.001 0.000 0.317 35 V C -0.584 175.517 176.094 0.012 0.000 1.094 35 V CA -0.953 61.355 62.300 0.013 0.000 1.000 35 V CB 1.160 32.960 31.823 -0.038 0.000 1.060 35 V HN 1.091 nan 8.190 nan 0.000 0.443 36 C N 0.960 120.292 119.300 0.053 0.000 3.291 36 C HA 1.095 5.555 4.460 -0.001 0.000 0.316 36 C C -0.162 174.844 174.990 0.027 0.000 1.391 36 C CA 0.134 59.184 59.018 0.053 0.000 1.394 36 C CB 0.891 28.693 27.740 0.104 0.000 1.744 36 C HN 2.777 nan 8.230 nan 0.000 0.461 37 A N 1.282 124.115 122.820 0.021 0.000 2.489 37 A HA 0.679 4.998 4.320 -0.001 0.000 0.293 37 A C 0.054 177.645 177.584 0.011 0.000 1.004 37 A CA -0.515 51.530 52.037 0.013 0.000 0.626 37 A CB 0.258 19.261 19.000 0.004 0.000 1.345 37 A HN 0.939 nan 8.150 nan 0.000 0.447 38 R N 0.236 120.741 120.500 0.009 0.000 2.100 38 R HA 0.148 4.488 4.340 -0.001 0.000 0.220 38 R C 1.270 177.573 176.300 0.004 0.000 1.091 38 R CA 0.961 57.065 56.100 0.008 0.000 0.986 38 R CB -0.005 30.299 30.300 0.007 0.000 0.888 38 R HN 0.854 nan 8.270 nan 0.000 0.444 39 G N 0.849 109.650 108.800 0.001 0.000 2.358 39 G HA2 0.015 3.975 3.960 -0.001 0.000 0.273 39 G HA3 0.015 3.975 3.960 -0.001 0.000 0.273 39 G C 0.047 174.944 174.900 -0.006 0.000 1.215 39 G CA -0.365 44.734 45.100 -0.002 0.000 0.910 39 G HN 0.215 nan 8.290 nan 0.000 0.467 40 E N 1.416 121.612 120.200 -0.006 0.000 2.051 40 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 40 E C 2.026 178.617 176.600 -0.013 0.000 0.991 40 E CA 1.246 57.640 56.400 -0.010 0.000 0.799 40 E CB 0.152 29.848 29.700 -0.008 0.000 0.748 40 E HN 0.633 nan 8.360 nan 0.000 0.449 41 E N 0.238 120.431 120.200 -0.010 0.000 2.058 41 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 41 E C 2.006 178.598 176.600 -0.014 0.000 0.997 41 E CA 1.544 57.937 56.400 -0.011 0.000 0.801 41 E CB -0.627 29.068 29.700 -0.008 0.000 0.746 41 E HN 0.289 nan 8.360 nan 0.000 0.450 42 G N 0.290 109.083 108.800 -0.012 0.000 2.422 42 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 42 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 42 G C 1.510 176.398 174.900 -0.020 0.000 1.146 42 G CA 0.873 45.965 45.100 -0.014 0.000 0.769 42 G HN 0.329 nan 8.290 nan 0.000 0.547 43 L N 0.594 121.802 121.223 -0.023 0.000 2.027 43 L HA 0.125 4.464 4.340 -0.001 0.000 0.206 43 L C 2.715 179.560 176.870 -0.042 0.000 1.074 43 L CA 2.153 56.971 54.840 -0.037 0.000 0.745 43 L CB -0.643 41.393 42.059 -0.039 0.000 0.898 43 L HN 0.237 nan 8.230 nan 0.000 0.433 44 R N -1.240 119.240 120.500 -0.033 0.000 2.083 44 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 44 R C 2.053 178.336 176.300 -0.028 0.000 1.137 44 R CA 2.137 58.218 56.100 -0.031 0.000 0.951 44 R CB -0.485 29.801 30.300 -0.023 0.000 0.851 44 R HN 0.425 nan 8.270 nan 0.000 0.434 45 T N -0.140 114.401 114.554 -0.023 0.000 2.746 45 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 45 T C 1.708 176.395 174.700 -0.021 0.000 1.039 45 T CA 1.886 63.975 62.100 -0.019 0.000 1.142 45 T CB -0.319 68.540 68.868 -0.015 0.000 0.866 45 T HN 0.389 nan 8.240 nan 0.000 0.444 46 T N 2.422 116.961 114.554 -0.025 0.000 2.708 46 T HA 0.056 4.405 4.350 -0.001 0.000 0.266 46 T C 2.004 176.685 174.700 -0.032 0.000 1.037 46 T CA 0.853 62.937 62.100 -0.026 0.000 1.146 46 T CB -0.465 68.385 68.868 -0.029 0.000 0.865 46 T HN 0.240 nan 8.240 nan 0.000 0.435 47 L N 0.823 122.020 121.223 -0.044 0.000 2.079 47 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 47 L C 2.688 179.540 176.870 -0.030 0.000 1.081 47 L CA 1.447 56.258 54.840 -0.048 0.000 0.752 47 L CB -0.516 41.502 42.059 -0.068 0.000 0.896 47 L HN 0.267 nan 8.230 nan 0.000 0.433 48 K N 0.514 120.899 120.400 -0.026 0.000 2.002 48 K HA -0.259 4.060 4.320 -0.001 0.000 0.209 48 K C 2.103 178.694 176.600 -0.014 0.000 1.048 48 K CA 1.780 58.056 56.287 -0.018 0.000 0.930 48 K CB -0.122 32.368 32.500 -0.016 0.000 0.714 48 K HN 0.248 nan 8.250 nan 0.000 0.438 49 E N 0.712 120.903 120.200 -0.014 0.000 2.058 49 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 49 E C 2.159 178.753 176.600 -0.010 0.000 0.997 49 E CA 1.410 57.804 56.400 -0.011 0.000 0.801 49 E CB -0.102 29.591 29.700 -0.011 0.000 0.746 49 E HN 0.383 nan 8.360 nan 0.000 0.450 50 L N 0.073 121.288 121.223 -0.012 0.000 2.083 50 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 50 L C 2.847 179.713 176.870 -0.006 0.000 1.083 50 L CA 1.268 56.102 54.840 -0.010 0.000 0.752 50 L CB -0.310 41.741 42.059 -0.014 0.000 0.899 50 L HN 0.081 nan 8.230 nan 0.000 0.433 51 R N -0.085 120.412 120.500 -0.006 0.000 2.115 51 R HA -0.116 4.223 4.340 -0.001 0.000 0.226 51 R C 2.034 178.333 176.300 -0.001 0.000 1.100 51 R CA 1.009 57.109 56.100 -0.000 0.000 0.980 51 R CB -0.124 30.176 30.300 -0.000 0.000 0.875 51 R HN 0.432 nan 8.270 nan 0.000 0.445 52 E N 0.182 120.380 120.200 -0.003 0.000 2.347 52 E HA -0.072 4.277 4.350 -0.001 0.000 0.196 52 E C 1.229 177.827 176.600 -0.002 0.000 1.008 52 E CA 0.741 57.139 56.400 -0.003 0.000 0.852 52 E CB 0.181 29.878 29.700 -0.004 0.000 0.783 52 E HN 0.309 nan 8.360 nan 0.000 0.505 53 A N 0.285 123.104 122.820 -0.003 0.000 2.307 53 A HA 0.340 4.660 4.320 -0.001 0.000 0.218 53 A C 1.650 179.232 177.584 -0.003 0.000 1.228 53 A CA 0.605 52.640 52.037 -0.003 0.000 0.857 53 A CB -0.142 18.856 19.000 -0.004 0.000 0.897 53 A HN 0.292 nan 8.150 nan 0.000 0.495 54 G N -1.367 107.432 108.800 -0.001 0.000 2.179 54 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 54 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 54 G C 0.256 175.154 174.900 -0.002 0.000 0.977 54 G CA 0.210 45.309 45.100 -0.001 0.000 0.641 54 G HN 0.765 nan 8.290 nan 0.000 0.533 55 V N 0.907 120.819 119.914 -0.004 0.000 2.614 55 V HA 0.457 4.577 4.120 -0.001 0.000 0.291 55 V C 0.755 176.849 176.094 -0.000 0.000 1.049 55 V CA -0.020 62.275 62.300 -0.008 0.000 1.038 55 V CB 1.705 33.522 31.823 -0.010 0.000 0.980 55 V HN 0.410 nan 8.190 nan 0.000 0.481 56 E N 4.072 124.265 120.200 -0.012 0.000 1.932 56 E HA 0.537 4.887 4.350 -0.001 0.000 0.275 56 E C -0.236 176.379 176.600 0.025 0.000 1.159 56 E CA 0.075 56.482 56.400 0.011 0.000 0.905 56 E CB 0.361 30.041 29.700 -0.033 0.000 1.059 56 E HN 0.827 nan 8.360 nan 0.000 0.400 57 A N 3.888 126.767 122.820 0.098 0.000 2.527 57 A HA 0.790 5.109 4.320 -0.001 0.000 0.293 57 A C -1.074 176.583 177.584 0.123 0.000 1.117 57 A CA -0.746 51.363 52.037 0.119 0.000 0.723 57 A CB 1.750 20.761 19.000 0.019 0.000 1.313 57 A HN 0.570 nan 8.150 nan 0.000 0.411 58 D N -1.800 118.599 120.400 -0.000 0.000 2.615 58 D HA 0.713 5.352 4.640 -0.001 0.000 0.267 58 D C -0.384 175.409 176.300 -0.844 0.000 1.236 58 D CA 0.765 54.581 54.000 -0.308 0.000 0.839 58 D CB 2.161 42.797 40.800 -0.272 0.000 1.380 58 D HN 1.171 nan 8.370 nan 0.000 0.433 59 G N 0.013 108.245 108.800 -0.946 0.000 2.559 59 G HA2 0.643 4.603 3.960 -0.001 0.000 0.291 59 G HA3 0.643 4.603 3.960 -0.001 0.000 0.291 59 G C -1.707 172.931 174.900 -0.438 0.000 1.424 59 G CA -0.719 43.815 45.100 -0.942 0.000 0.786 59 G HN 0.466 nan 8.290 nan 0.000 0.485 60 R N -0.314 120.111 120.500 -0.125 0.000 2.604 60 R HA 0.565 4.905 4.340 -0.001 0.000 0.270 60 R C -0.119 176.213 176.300 0.054 0.000 1.052 60 R CA -0.369 55.763 56.100 0.054 0.000 0.902 60 R CB 1.641 32.081 30.300 0.233 0.000 1.233 60 R HN 0.894 nan 8.270 nan 0.000 0.455 61 T N -0.256 114.316 114.554 0.030 0.000 2.930 61 T HA 0.361 4.710 4.350 -0.001 0.000 0.306 61 T C 0.085 174.809 174.700 0.040 0.000 1.045 61 T CA -0.400 61.715 62.100 0.025 0.000 1.134 61 T CB 0.795 69.670 68.868 0.013 0.000 0.961 61 T HN 0.614 nan 8.240 nan 0.000 0.545 62 C N 3.084 122.404 119.300 0.035 0.000 3.146 62 C HA 0.435 4.894 4.460 -0.001 0.000 0.405 62 C C -1.613 173.390 174.990 0.022 0.000 1.012 62 C CA -0.823 58.215 59.018 0.032 0.000 1.217 62 C CB 1.109 28.877 27.740 0.048 0.000 1.599 62 C HN 1.069 nan 8.230 nan 0.000 0.567 63 D N 3.177 123.585 120.400 0.014 0.000 2.329 63 D HA 0.262 4.902 4.640 -0.001 0.000 0.232 63 D C 1.290 177.593 176.300 0.005 0.000 1.088 63 D CA -0.075 53.931 54.000 0.010 0.000 0.835 63 D CB 1.957 42.762 40.800 0.008 0.000 1.078 63 D HN 0.777 nan 8.370 nan 0.000 0.495 64 V N 2.662 122.578 119.914 0.003 0.000 3.383 64 V HA -0.024 4.095 4.120 -0.001 0.000 0.272 64 V C 1.597 177.686 176.094 -0.008 0.000 1.181 64 V CA 0.901 63.197 62.300 -0.006 0.000 1.171 64 V CB -0.701 31.118 31.823 -0.008 0.000 0.800 64 V HN 0.391 nan 8.190 nan 0.000 0.515 65 R N 0.579 121.078 120.500 -0.002 0.000 2.297 65 R HA 0.253 4.593 4.340 -0.001 0.000 0.197 65 R C 0.994 177.296 176.300 0.004 0.000 0.943 65 R CA 0.607 56.708 56.100 0.001 0.000 1.038 65 R CB 0.255 30.558 30.300 0.004 0.000 0.957 65 R HN 0.517 nan 8.270 nan 0.000 0.484 66 S N 0.024 115.724 115.700 0.001 0.000 2.456 66 S HA 0.188 4.657 4.470 -0.001 0.000 0.316 66 S C 1.230 175.826 174.600 -0.007 0.000 1.089 66 S CA -0.741 57.460 58.200 0.001 0.000 1.101 66 S CB 1.596 64.797 63.200 0.003 0.000 0.995 66 S HN -0.081 nan 8.310 nan 0.000 0.468 67 V N 7.300 127.210 119.914 -0.006 0.000 2.295 67 V HA -0.050 4.070 4.120 -0.001 0.000 0.246 67 V C -0.515 175.567 176.094 -0.019 0.000 1.049 67 V CA 1.800 64.090 62.300 -0.017 0.000 1.024 67 V CB -1.370 30.448 31.823 -0.007 0.000 0.648 67 V HN 0.752 nan 8.190 nan 0.000 0.447 68 P HA -0.167 nan 4.420 nan 0.000 0.217 68 P C 1.439 178.733 177.300 -0.010 0.000 1.150 68 P CA 1.458 64.552 63.100 -0.010 0.000 0.832 68 P CB 0.050 31.747 31.700 -0.004 0.000 0.787 69 E N -0.373 119.824 120.200 -0.006 0.000 2.150 69 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 69 E C 2.239 178.836 176.600 -0.004 0.000 0.985 69 E CA 0.661 57.061 56.400 -0.000 0.000 0.814 69 E CB -0.386 29.318 29.700 0.006 0.000 0.752 69 E HN 0.279 nan 8.360 nan 0.000 0.466 70 I N 1.109 121.670 120.570 -0.016 0.000 2.252 70 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 70 I C 2.629 178.723 176.117 -0.039 0.000 1.102 70 I CA 1.040 62.324 61.300 -0.027 0.000 1.385 70 I CB -0.168 37.804 38.000 -0.046 0.000 1.064 70 I HN 0.127 nan 8.210 nan 0.000 0.414 71 E N 1.491 121.668 120.200 -0.039 0.000 2.077 71 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 71 E C 2.251 178.825 176.600 -0.042 0.000 0.989 71 E CA 1.390 57.763 56.400 -0.044 0.000 0.800 71 E CB -0.019 29.659 29.700 -0.036 0.000 0.746 71 E HN 0.474 nan 8.360 nan 0.000 0.452 72 A N 0.918 123.721 122.820 -0.029 0.000 1.969 72 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 72 A C 2.100 179.665 177.584 -0.032 0.000 1.169 72 A CA 1.076 53.098 52.037 -0.025 0.000 0.635 72 A CB -0.532 18.464 19.000 -0.007 0.000 0.810 72 A HN 0.394 nan 8.150 nan 0.000 0.445 73 L N -0.055 121.155 121.223 -0.022 0.000 2.017 73 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 73 L C 2.324 179.116 176.870 -0.130 0.000 1.073 73 L CA 2.044 56.874 54.840 -0.017 0.000 0.745 73 L CB -0.541 41.532 42.059 0.024 0.000 0.894 73 L HN 0.133 nan 8.230 nan 0.000 0.432 74 V N 0.186 120.032 119.914 -0.113 0.000 2.427 74 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 74 V C 2.815 178.809 176.094 -0.168 0.000 1.051 74 V CA 1.461 63.673 62.300 -0.146 0.000 1.048 74 V CB -1.392 30.373 31.823 -0.097 0.000 0.666 74 V HN 0.606 nan 8.190 nan 0.000 0.456 75 A N 0.145 122.891 122.820 -0.124 0.000 1.933 75 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 75 A C 2.429 179.922 177.584 -0.152 0.000 1.175 75 A CA 2.075 54.046 52.037 -0.110 0.000 0.628 75 A CB -0.715 18.242 19.000 -0.072 0.000 0.814 75 A HN 0.558 nan 8.150 nan 0.000 0.444 76 A N -0.701 122.008 122.820 -0.185 0.000 1.877 76 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 76 A C 2.360 179.645 177.584 -0.497 0.000 1.186 76 A CA 1.810 53.712 52.037 -0.226 0.000 0.620 76 A CB -1.121 17.820 19.000 -0.098 0.000 0.822 76 A HN 0.896 nan 8.150 nan 0.000 0.443 77 V N -0.264 119.150 119.914 -0.834 0.000 2.358 77 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 77 V C 2.363 178.237 176.094 -0.366 0.000 1.047 77 V CA 2.411 64.120 62.300 -0.986 0.000 1.035 77 V CB -0.434 30.870 31.823 -0.865 0.000 0.658 77 V HN 0.303 nan 8.190 nan 0.000 0.452 78 V N 0.486 120.254 119.914 -0.244 0.000 2.332 78 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 78 V C 2.628 178.664 176.094 -0.097 0.000 1.055 78 V CA 2.448 64.676 62.300 -0.120 0.000 1.038 78 V CB -0.812 30.953 31.823 -0.096 0.000 0.651 78 V HN 0.726 nan 8.190 nan 0.000 0.450 79 E N 0.556 120.682 120.200 -0.124 0.000 2.106 79 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 79 E C 2.184 178.724 176.600 -0.099 0.000 0.984 79 E CA 1.428 57.774 56.400 -0.090 0.000 0.806 79 E CB -0.207 29.443 29.700 -0.082 0.000 0.750 79 E HN 0.462 nan 8.360 nan 0.000 0.458 80 R N -1.457 118.943 120.500 -0.166 0.000 2.080 80 R HA 0.007 4.346 4.340 -0.001 0.000 0.222 80 R C 1.192 177.329 176.300 -0.272 0.000 1.107 80 R CA 1.540 57.485 56.100 -0.258 0.000 0.980 80 R CB -0.317 29.782 30.300 -0.335 0.000 0.879 80 R HN 0.252 nan 8.270 nan 0.000 0.439 81 Y N -1.909 118.398 120.300 0.012 0.000 2.585 81 Y HA 0.522 5.071 4.550 -0.002 0.000 0.272 81 Y C 0.870 176.765 175.900 -0.009 0.000 1.119 81 Y CA 0.262 58.374 58.100 0.020 0.000 1.255 81 Y CB 0.925 39.415 38.460 0.050 0.000 1.284 81 Y HN 0.278 nan 8.280 nan 0.000 0.499 82 G N -0.220 108.646 108.800 0.110 0.000 2.343 82 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.562 82 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.562 82 G C -2.997 171.914 174.900 0.020 0.000 1.269 82 G CA -1.434 43.694 45.100 0.047 0.000 1.011 82 G HN -0.204 nan 8.290 nan 0.000 0.498 83 P HA 0.295 nan 4.420 nan 0.000 0.264 83 P C 0.313 177.610 177.300 -0.004 0.000 1.179 83 P CA -0.244 62.850 63.100 -0.009 0.000 0.763 83 P CB 0.585 32.280 31.700 -0.008 0.000 0.806 84 V N 3.962 123.868 119.914 -0.014 0.000 2.488 84 V HA 0.028 4.148 4.120 -0.001 0.000 0.277 84 V C 1.100 177.189 176.094 -0.008 0.000 1.046 84 V CA 0.605 62.901 62.300 -0.008 0.000 0.986 84 V CB 0.762 32.577 31.823 -0.015 0.000 0.989 84 V HN 0.595 nan 8.190 nan 0.000 0.475 85 D N 2.898 123.293 120.400 -0.007 0.000 2.259 85 D HA 0.081 4.721 4.640 -0.001 0.000 0.216 85 D C 0.238 176.530 176.300 -0.013 0.000 0.961 85 D CA 1.047 55.040 54.000 -0.013 0.000 0.878 85 D CB 0.949 41.738 40.800 -0.018 0.000 1.009 85 D HN 0.371 nan 8.370 nan 0.000 0.490 86 V N 2.004 121.914 119.914 -0.007 0.000 2.531 86 V HA 0.305 4.424 4.120 -0.001 0.000 0.301 86 V C -0.849 175.251 176.094 0.010 0.000 1.034 86 V CA -0.869 61.429 62.300 -0.004 0.000 0.865 86 V CB 2.494 34.312 31.823 -0.008 0.000 0.995 86 V HN -0.031 nan 8.190 nan 0.000 0.424 87 L N 6.762 127.992 121.223 0.012 0.000 2.333 87 L HA 0.771 5.110 4.340 -0.001 0.000 0.280 87 L C -0.769 176.117 176.870 0.027 0.000 1.004 87 L CA -0.087 54.766 54.840 0.023 0.000 0.820 87 L CB 1.900 43.972 42.059 0.022 0.000 1.247 87 L HN 0.415 nan 8.230 nan 0.000 0.416 88 V N 4.930 124.864 119.914 0.033 0.000 2.326 88 V HA 0.381 4.500 4.120 -0.001 0.000 0.281 88 V C -0.182 175.934 176.094 0.035 0.000 1.015 88 V CA -0.560 61.760 62.300 0.032 0.000 0.823 88 V CB 1.141 32.982 31.823 0.030 0.000 1.009 88 V HN 0.794 nan 8.190 nan 0.000 0.436 89 N N 3.668 122.390 118.700 0.037 0.000 2.555 89 N HA 0.136 4.876 4.740 -0.001 0.000 0.244 89 N C 0.916 176.443 175.510 0.028 0.000 1.114 89 N CA -0.193 52.875 53.050 0.031 0.000 0.963 89 N CB 0.301 38.809 38.487 0.036 0.000 1.276 89 N HN 0.724 nan 8.380 nan 0.000 0.510 90 N N 1.920 120.636 118.700 0.027 0.000 2.463 90 N HA 0.108 4.847 4.740 -0.001 0.000 0.183 90 N C 0.071 175.597 175.510 0.027 0.000 1.064 90 N CA -0.185 52.882 53.050 0.028 0.000 0.879 90 N CB 0.356 38.861 38.487 0.030 0.000 1.148 90 N HN 0.432 nan 8.380 nan 0.000 0.451 91 A N -0.079 122.755 122.820 0.023 0.000 2.567 91 A HA 0.487 4.807 4.320 -0.001 0.000 0.240 91 A C 0.621 178.217 177.584 0.021 0.000 1.053 91 A CA 0.822 52.871 52.037 0.021 0.000 0.755 91 A CB -0.660 18.350 19.000 0.016 0.000 0.978 91 A HN 0.493 nan 8.150 nan 0.000 0.507 92 G N 1.554 110.373 108.800 0.031 0.000 2.523 92 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 92 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 92 G C -1.038 173.901 174.900 0.065 0.000 1.450 92 G CA -0.473 44.654 45.100 0.044 0.000 0.790 92 G HN 1.364 nan 8.290 nan 0.000 0.496 93 R N -0.001 120.555 120.500 0.094 0.000 2.774 93 R HA 0.802 5.142 4.340 -0.001 0.000 0.272 93 R C -2.934 173.463 176.300 0.160 0.000 1.000 93 R CA -1.607 54.546 56.100 0.089 0.000 0.906 93 R CB 2.599 32.925 30.300 0.044 0.000 1.227 93 R HN 0.490 nan 8.270 nan 0.000 0.468 94 P HA 0.466 nan 4.420 nan 0.000 0.279 94 P C -0.694 176.609 177.300 0.006 0.000 1.276 94 P CA -0.582 62.467 63.100 -0.085 0.000 0.801 94 P CB 1.370 32.948 31.700 -0.203 0.000 1.127 95 G N -1.808 106.984 108.800 -0.013 0.000 2.405 95 G HA2 0.537 4.496 3.960 -0.001 0.000 0.312 95 G HA3 0.537 4.496 3.960 -0.001 0.000 0.312 95 G C -0.965 173.966 174.900 0.052 0.000 1.579 95 G CA 0.090 45.207 45.100 0.029 0.000 0.933 95 G HN 0.785 nan 8.290 nan 0.000 0.628 96 G N -0.700 108.128 108.800 0.047 0.000 2.435 96 G HA2 1.057 5.017 3.960 -0.001 0.000 0.296 96 G HA3 1.057 5.017 3.960 -0.001 0.000 0.296 96 G C 0.076 175.021 174.900 0.074 0.000 1.240 96 G CA 0.897 46.050 45.100 0.088 0.000 0.872 96 G HN 2.557 nan 8.290 nan 0.000 0.480 97 G N -1.828 107.031 108.800 0.099 0.000 2.331 97 G HA2 0.518 4.477 3.960 -0.001 0.000 0.402 97 G HA3 0.518 4.477 3.960 -0.001 0.000 0.402 97 G C -0.002 174.961 174.900 0.105 0.000 1.275 97 G CA 0.496 45.614 45.100 0.032 0.000 1.003 97 G HN 2.227 nan 8.290 nan 0.000 0.500 98 A N -0.107 122.735 122.820 0.036 0.000 2.522 98 A HA 0.552 4.871 4.320 -0.001 0.000 0.256 98 A C 1.675 179.346 177.584 0.145 0.000 1.086 98 A CA 1.465 53.585 52.037 0.139 0.000 0.763 98 A CB -0.083 18.953 19.000 0.059 0.000 1.024 98 A HN 1.532 nan 8.150 nan 0.000 0.502 99 T N 2.928 117.589 114.554 0.177 0.000 2.720 99 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 99 T C 2.130 176.879 174.700 0.081 0.000 1.037 99 T CA 2.041 64.223 62.100 0.137 0.000 1.144 99 T CB -0.218 68.726 68.868 0.126 0.000 0.864 99 T HN 0.920 nan 8.240 nan 0.000 0.444 100 A N 1.176 124.034 122.820 0.064 0.000 2.121 100 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 100 A C 2.025 179.627 177.584 0.029 0.000 1.154 100 A CA 0.997 53.054 52.037 0.033 0.000 0.679 100 A CB -0.111 18.907 19.000 0.030 0.000 0.795 100 A HN 0.329 nan 8.150 nan 0.000 0.458 101 E N -1.089 119.137 120.200 0.042 0.000 2.498 101 E HA 0.155 4.504 4.350 -0.001 0.000 0.203 101 E C -0.314 176.312 176.600 0.044 0.000 1.013 101 E CA -0.404 56.017 56.400 0.034 0.000 0.927 101 E CB -0.042 29.674 29.700 0.027 0.000 1.012 101 E HN 0.423 nan 8.360 nan 0.000 0.482 102 L N 2.163 123.425 121.223 0.066 0.000 2.534 102 L HA 0.067 4.406 4.340 -0.001 0.000 0.271 102 L C 0.111 177.032 176.870 0.085 0.000 1.178 102 L CA -0.014 54.882 54.840 0.094 0.000 0.907 102 L CB 0.328 42.477 42.059 0.150 0.000 1.164 102 L HN -0.025 nan 8.230 nan 0.000 0.482 103 A N 3.839 126.710 122.820 0.084 0.000 2.511 103 A HA 0.051 4.370 4.320 -0.001 0.000 0.242 103 A C 1.102 178.752 177.584 0.110 0.000 1.069 103 A CA 0.259 52.341 52.037 0.076 0.000 0.763 103 A CB -0.055 18.983 19.000 0.063 0.000 1.001 103 A HN 0.936 nan 8.150 nan 0.000 0.498 104 D N 1.022 121.472 120.400 0.082 0.000 2.133 104 D HA -0.220 4.420 4.640 -0.001 0.000 0.195 104 D C 1.638 178.031 176.300 0.154 0.000 0.997 104 D CA 2.084 56.144 54.000 0.099 0.000 0.840 104 D CB 0.144 40.972 40.800 0.047 0.000 0.947 104 D HN 0.748 nan 8.370 nan 0.000 0.452 105 E N -0.502 119.763 120.200 0.108 0.000 2.110 105 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 105 E C 1.869 178.535 176.600 0.109 0.000 0.988 105 E CA 0.551 57.010 56.400 0.098 0.000 0.804 105 E CB -0.414 29.324 29.700 0.063 0.000 0.745 105 E HN 0.346 nan 8.360 nan 0.000 0.458 106 L N 0.330 121.624 121.223 0.118 0.000 2.056 106 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 106 L C 2.114 179.059 176.870 0.126 0.000 1.078 106 L CA 1.949 56.850 54.840 0.103 0.000 0.749 106 L CB -0.960 41.158 42.059 0.099 0.000 0.901 106 L HN 0.431 nan 8.230 nan 0.000 0.433 107 W N 0.276 121.594 121.300 0.031 0.000 2.333 107 W HA -0.251 4.408 4.660 -0.001 0.000 0.316 107 W C 2.182 178.717 176.519 0.028 0.000 1.215 107 W CA 2.084 59.449 57.345 0.033 0.000 1.278 107 W CB -0.519 28.957 29.460 0.027 0.000 1.154 107 W HN 0.200 nan 8.180 nan 0.000 0.486 108 L N 0.463 121.843 121.223 0.262 0.000 2.042 108 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 108 L C 2.287 179.166 176.870 0.016 0.000 1.076 108 L CA 2.133 57.064 54.840 0.151 0.000 0.749 108 L CB -1.162 40.994 42.059 0.161 0.000 0.893 108 L HN -0.059 nan 8.230 nan 0.000 0.432 109 D N -0.438 119.973 120.400 0.017 0.000 2.117 109 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 109 D C 2.149 178.421 176.300 -0.048 0.000 0.982 109 D CA 0.864 54.861 54.000 -0.006 0.000 0.828 109 D CB 0.216 41.023 40.800 0.012 0.000 0.967 109 D HN -0.009 nan 8.370 nan 0.000 0.464 110 V N -0.251 119.608 119.914 -0.091 0.000 2.343 110 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 110 V C 2.490 178.474 176.094 -0.184 0.000 1.051 110 V CA 1.210 63.435 62.300 -0.124 0.000 1.036 110 V CB -0.333 31.392 31.823 -0.163 0.000 0.654 110 V HN 0.162 nan 8.190 nan 0.000 0.451 111 V N -0.139 119.607 119.914 -0.279 0.000 2.358 111 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 111 V C 2.422 178.445 176.094 -0.119 0.000 1.047 111 V CA 2.222 64.374 62.300 -0.247 0.000 1.035 111 V CB -0.521 31.130 31.823 -0.286 0.000 0.658 111 V HN 0.661 nan 8.190 nan 0.000 0.452 112 E N -0.199 119.957 120.200 -0.074 0.000 2.150 112 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 112 E C 2.140 178.720 176.600 -0.034 0.000 0.985 112 E CA 1.679 58.060 56.400 -0.032 0.000 0.814 112 E CB 0.019 29.716 29.700 -0.006 0.000 0.752 112 E HN 0.633 nan 8.360 nan 0.000 0.466 113 T N 0.248 114.777 114.554 -0.041 0.000 2.770 113 T HA -0.035 4.315 4.350 -0.001 0.000 0.258 113 T C 1.516 176.192 174.700 -0.041 0.000 1.039 113 T CA 1.313 63.395 62.100 -0.030 0.000 1.143 113 T CB -0.303 68.555 68.868 -0.018 0.000 0.866 113 T HN 0.274 nan 8.240 nan 0.000 0.428 114 N N 0.503 119.166 118.700 -0.062 0.000 2.250 114 N HA 0.145 4.885 4.740 -0.001 0.000 0.181 114 N C 1.775 177.229 175.510 -0.094 0.000 1.017 114 N CA 0.563 53.567 53.050 -0.077 0.000 0.866 114 N CB 0.171 38.589 38.487 -0.115 0.000 0.985 114 N HN 0.177 nan 8.380 nan 0.000 0.429 115 L N 0.187 121.347 121.223 -0.106 0.000 2.379 115 L HA 0.054 4.393 4.340 -0.001 0.000 0.190 115 L C 1.829 178.627 176.870 -0.121 0.000 1.111 115 L CA 0.840 55.610 54.840 -0.117 0.000 0.820 115 L CB -0.353 41.639 42.059 -0.112 0.000 1.046 115 L HN 0.055 nan 8.230 nan 0.000 0.485 116 T N -0.219 114.292 114.554 -0.071 0.000 2.833 116 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 116 T C 1.587 176.291 174.700 0.007 0.000 1.054 116 T CA 1.194 63.292 62.100 -0.003 0.000 1.135 116 T CB -0.520 68.360 68.868 0.020 0.000 0.869 116 T HN 0.569 nan 8.240 nan 0.000 0.466 117 G N 0.958 109.737 108.800 -0.035 0.000 2.422 117 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.218 117 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.218 117 G C 1.675 176.529 174.900 -0.075 0.000 1.146 117 G CA 0.682 45.755 45.100 -0.044 0.000 0.769 117 G HN 0.438 nan 8.290 nan 0.000 0.547 118 V N 0.522 120.373 119.914 -0.105 0.000 2.343 118 V HA -0.118 4.002 4.120 -0.001 0.000 0.247 118 V C 2.313 178.270 176.094 -0.229 0.000 1.051 118 V CA 1.807 64.027 62.300 -0.134 0.000 1.036 118 V CB -0.610 31.125 31.823 -0.146 0.000 0.654 118 V HN 0.417 nan 8.190 nan 0.000 0.451 119 F N 1.604 121.237 119.950 -0.528 0.000 2.075 119 F HA -0.164 4.362 4.527 -0.001 0.000 0.297 119 F C 2.539 178.234 175.800 -0.174 0.000 1.113 119 F CA 1.780 59.446 58.000 -0.557 0.000 1.218 119 F CB -0.487 38.202 39.000 -0.518 0.000 0.984 119 F HN -0.053 nan 8.300 nan 0.000 0.472 120 R N 0.031 120.241 120.500 -0.483 0.000 2.083 120 R HA -0.131 4.209 4.340 -0.001 0.000 0.237 120 R C 2.185 178.294 176.300 -0.317 0.000 1.137 120 R CA 1.790 57.593 56.100 -0.494 0.000 0.951 120 R CB -0.843 29.339 30.300 -0.196 0.000 0.851 120 R HN 0.292 nan 8.270 nan 0.000 0.434 121 V N 0.277 120.079 119.914 -0.186 0.000 2.379 121 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 121 V C 2.110 178.148 176.094 -0.094 0.000 1.044 121 V CA 2.097 64.331 62.300 -0.110 0.000 1.036 121 V CB -0.500 31.290 31.823 -0.055 0.000 0.664 121 V HN 0.404 nan 8.190 nan 0.000 0.453 122 T N -0.322 114.189 114.554 -0.072 0.000 2.708 122 T HA -0.253 4.096 4.350 -0.001 0.000 0.266 122 T C 1.950 176.629 174.700 -0.035 0.000 1.037 122 T CA 1.892 64.002 62.100 0.016 0.000 1.146 122 T CB -0.204 68.785 68.868 0.203 0.000 0.865 122 T HN 0.436 nan 8.240 nan 0.000 0.435 123 K N 0.547 120.850 120.400 -0.162 0.000 2.032 123 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 123 K C 2.525 179.050 176.600 -0.125 0.000 1.048 123 K CA 1.241 57.418 56.287 -0.184 0.000 0.927 123 K CB -0.033 32.198 32.500 -0.448 0.000 0.712 123 K HN 0.148 nan 8.250 nan 0.000 0.441 124 Q N 0.243 119.957 119.800 -0.143 0.000 2.084 124 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 124 Q C 2.236 178.196 176.000 -0.067 0.000 0.978 124 Q CA 1.313 57.058 55.803 -0.098 0.000 0.844 124 Q CB -0.335 28.344 28.738 -0.098 0.000 0.898 124 Q HN 0.218 nan 8.270 nan 0.000 0.426 125 V N 1.132 121.012 119.914 -0.057 0.000 2.407 125 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 125 V C 2.405 178.482 176.094 -0.028 0.000 1.055 125 V CA 1.211 63.488 62.300 -0.039 0.000 1.049 125 V CB -0.529 31.280 31.823 -0.023 0.000 0.662 125 V HN 0.262 nan 8.190 nan 0.000 0.455 126 L N -0.888 120.322 121.223 -0.022 0.000 2.093 126 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 126 L C 2.580 179.440 176.870 -0.017 0.000 1.085 126 L CA 1.314 56.147 54.840 -0.012 0.000 0.755 126 L CB -0.449 41.611 42.059 0.002 0.000 0.904 126 L HN 0.282 nan 8.230 nan 0.000 0.435 127 K N -0.067 120.318 120.400 -0.025 0.000 2.139 127 K HA 0.152 4.471 4.320 -0.001 0.000 0.217 127 K C 2.119 178.702 176.600 -0.029 0.000 1.025 127 K CA 1.105 57.378 56.287 -0.024 0.000 0.947 127 K CB -0.897 31.588 32.500 -0.025 0.000 0.897 127 K HN 0.063 nan 8.250 nan 0.000 0.457 128 A N 1.327 124.125 122.820 -0.037 0.000 1.978 128 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 128 A C 2.276 179.833 177.584 -0.044 0.000 1.170 128 A CA 2.154 54.166 52.037 -0.041 0.000 0.636 128 A CB -1.224 17.747 19.000 -0.049 0.000 0.810 128 A HN 0.461 nan 8.150 nan 0.000 0.448 129 G N -1.700 107.073 108.800 -0.046 0.000 2.559 129 G HA2 0.254 4.213 3.960 -0.001 0.000 0.216 129 G HA3 0.254 4.213 3.960 -0.001 0.000 0.216 129 G C 1.335 176.215 174.900 -0.032 0.000 1.126 129 G CA 0.745 45.818 45.100 -0.045 0.000 0.778 129 G HN 1.686 nan 8.290 nan 0.000 0.543 130 G N -0.401 108.383 108.800 -0.027 0.000 2.162 130 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.260 130 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.260 130 G C 1.108 175.998 174.900 -0.016 0.000 0.976 130 G CA 0.958 46.046 45.100 -0.020 0.000 0.655 130 G HN 0.450 nan 8.290 nan 0.000 0.533 131 M N -0.316 119.275 119.600 -0.016 0.000 2.067 131 M HA 0.156 4.635 4.480 -0.001 0.000 0.260 131 M C 2.584 178.877 176.300 -0.012 0.000 1.069 131 M CA 1.991 57.283 55.300 -0.013 0.000 1.117 131 M CB -0.207 32.386 32.600 -0.012 0.000 1.334 131 M HN 0.363 nan 8.290 nan 0.000 0.407 132 L N -0.113 121.104 121.223 -0.010 0.000 2.042 132 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 132 L C 2.394 179.259 176.870 -0.008 0.000 1.076 132 L CA 1.883 56.718 54.840 -0.008 0.000 0.749 132 L CB -0.570 41.486 42.059 -0.005 0.000 0.893 132 L HN 0.470 nan 8.230 nan 0.000 0.432 133 E N 0.151 120.346 120.200 -0.009 0.000 2.107 133 E HA -0.270 4.079 4.350 -0.001 0.000 0.191 133 E C 2.285 178.879 176.600 -0.009 0.000 0.982 133 E CA 0.911 57.306 56.400 -0.008 0.000 0.809 133 E CB 0.042 29.737 29.700 -0.009 0.000 0.756 133 E HN 0.232 nan 8.360 nan 0.000 0.459 134 R N -0.590 119.904 120.500 -0.010 0.000 2.189 134 R HA -0.045 4.295 4.340 -0.001 0.000 0.223 134 R C 1.307 177.600 176.300 -0.011 0.000 1.092 134 R CA 1.191 57.285 56.100 -0.010 0.000 0.989 134 R CB -0.162 30.132 30.300 -0.011 0.000 0.876 134 R HN 0.348 nan 8.270 nan 0.000 0.457 135 G N -0.079 108.715 108.800 -0.011 0.000 2.148 135 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 135 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 135 G C 0.087 174.978 174.900 -0.015 0.000 0.981 135 G CA 0.787 45.880 45.100 -0.012 0.000 0.670 135 G HN 0.633 nan 8.290 nan 0.000 0.528 136 T N -3.174 111.370 114.554 -0.016 0.000 2.864 136 T HA 0.979 5.329 4.350 -0.001 0.000 0.299 136 T C 0.086 174.774 174.700 -0.020 0.000 1.166 136 T CA 0.265 62.353 62.100 -0.019 0.000 1.007 136 T CB 2.443 71.299 68.868 -0.019 0.000 1.219 136 T HN 2.246 nan 8.240 nan 0.000 0.506 137 G N 0.494 109.280 108.800 -0.024 0.000 2.361 137 G HA2 0.458 4.417 3.960 -0.001 0.000 0.305 137 G HA3 0.458 4.417 3.960 -0.001 0.000 0.305 137 G C -2.168 172.716 174.900 -0.028 0.000 1.367 137 G CA -1.115 43.971 45.100 -0.023 0.000 0.951 137 G HN 0.726 nan 8.290 nan 0.000 0.615 138 R N -0.351 120.134 120.500 -0.025 0.000 2.532 138 R HA 0.594 4.934 4.340 -0.001 0.000 0.297 138 R C -0.938 175.354 176.300 -0.014 0.000 0.984 138 R CA -0.701 55.381 56.100 -0.030 0.000 0.884 138 R CB 1.667 31.942 30.300 -0.040 0.000 1.182 138 R HN 0.525 nan 8.270 nan 0.000 0.442 139 I N 2.779 123.343 120.570 -0.010 0.000 2.410 139 I HA 0.357 4.526 4.170 -0.001 0.000 0.286 139 I C -0.415 175.709 176.117 0.012 0.000 1.009 139 I CA -0.984 60.322 61.300 0.011 0.000 1.111 139 I CB 2.198 40.212 38.000 0.024 0.000 1.262 139 I HN 0.070 nan 8.210 nan 0.000 0.443 140 V N 6.013 125.939 119.914 0.020 0.000 2.407 140 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 140 V C -0.383 175.733 176.094 0.036 0.000 1.018 140 V CA -0.785 61.528 62.300 0.020 0.000 0.842 140 V CB 1.620 33.450 31.823 0.011 0.000 0.996 140 V HN 0.618 nan 8.190 nan 0.000 0.426 141 N N 4.804 123.530 118.700 0.044 0.000 2.419 141 N HA 0.454 5.194 4.740 -0.001 0.000 0.277 141 N C -0.655 174.873 175.510 0.030 0.000 1.006 141 N CA -0.587 52.494 53.050 0.052 0.000 0.923 141 N CB 2.179 40.719 38.487 0.088 0.000 1.140 141 N HN 0.400 nan 8.380 nan 0.000 0.488 142 I N 2.173 122.758 120.570 0.025 0.000 2.294 142 I HA 0.179 4.348 4.170 -0.001 0.000 0.295 142 I C 1.182 177.302 176.117 0.005 0.000 1.098 142 I CA -0.252 61.059 61.300 0.019 0.000 1.277 142 I CB -0.362 37.655 38.000 0.028 0.000 1.434 142 I HN 0.490 nan 8.210 nan 0.000 0.498 143 A N 5.282 128.095 122.820 -0.012 0.000 3.750 143 A HA 0.752 5.071 4.320 -0.001 0.000 0.188 143 A C 0.522 178.084 177.584 -0.037 0.000 1.870 143 A CA 0.192 52.200 52.037 -0.049 0.000 1.748 143 A CB 0.508 19.465 19.000 -0.071 0.000 1.266 143 A HN 0.623 nan 8.150 nan 0.000 0.382 144 S N -4.211 111.456 115.700 -0.055 0.000 2.686 144 S HA 0.302 4.771 4.470 -0.001 0.000 0.273 144 S C 0.504 175.077 174.600 -0.046 0.000 1.060 144 S CA 0.588 58.789 58.200 0.002 0.000 0.845 144 S CB -0.021 63.228 63.200 0.082 0.000 1.086 144 S HN 1.297 nan 8.310 nan 0.000 0.461 145 T N 0.292 114.835 114.554 -0.017 0.000 2.962 145 T HA 0.113 4.463 4.350 -0.001 0.000 0.270 145 T C 1.897 176.582 174.700 -0.024 0.000 1.088 145 T CA 1.412 63.471 62.100 -0.067 0.000 1.127 145 T CB -0.929 67.890 68.868 -0.082 0.000 0.883 145 T HN 1.090 nan 8.240 nan 0.000 0.493 146 G N 0.779 109.622 108.800 0.072 0.000 2.776 146 G HA2 0.249 4.208 3.960 -0.001 0.000 0.209 146 G HA3 0.249 4.208 3.960 -0.001 0.000 0.209 146 G C 1.319 176.247 174.900 0.046 0.000 1.145 146 G CA 0.257 45.447 45.100 0.149 0.000 0.791 146 G HN 0.632 nan 8.290 nan 0.000 0.530 147 G N -0.347 108.356 108.800 -0.161 0.000 3.042 147 G HA2 0.183 4.142 3.960 -0.001 0.000 0.212 147 G HA3 0.183 4.142 3.960 -0.001 0.000 0.212 147 G C 1.350 175.680 174.900 -0.950 0.000 1.166 147 G CA 0.064 44.915 45.100 -0.416 0.000 0.767 147 G HN 0.451 nan 8.290 nan 0.000 0.546 148 K N -1.090 118.974 120.400 -0.561 0.000 2.511 148 K HA 0.219 4.539 4.320 -0.001 0.000 0.209 148 K C 0.297 176.980 176.600 0.138 0.000 1.301 148 K CA 0.152 56.223 56.287 -0.361 0.000 0.967 148 K CB 0.920 33.143 32.500 -0.462 0.000 1.109 148 K HN 0.219 nan 8.250 nan 0.000 0.561 149 Q N -0.475 119.455 119.800 0.216 0.000 2.456 149 Q HA 0.410 4.750 4.340 -0.001 0.000 0.283 149 Q C -0.604 175.583 176.000 0.312 0.000 1.084 149 Q CA -0.998 54.979 55.803 0.291 0.000 0.801 149 Q CB 2.114 30.955 28.738 0.172 0.000 1.434 149 Q HN 0.131 nan 8.270 nan 0.000 0.419 150 G N 0.132 109.054 108.800 0.202 0.000 2.467 150 G HA2 0.443 4.402 3.960 -0.001 0.000 0.257 150 G HA3 0.443 4.402 3.960 -0.001 0.000 0.257 150 G C -0.771 174.210 174.900 0.135 0.000 1.227 150 G CA -0.200 44.983 45.100 0.139 0.000 0.835 150 G HN 0.279 nan 8.290 nan 0.000 0.556 151 V N 2.671 122.672 119.914 0.144 0.000 2.407 151 V HA 0.181 4.301 4.120 -0.001 0.000 0.291 151 V C 0.350 176.502 176.094 0.097 0.000 1.018 151 V CA -0.773 61.613 62.300 0.144 0.000 0.842 151 V CB 1.551 33.502 31.823 0.213 0.000 0.996 151 V HN 0.597 nan 8.190 nan 0.000 0.426 152 V N 6.268 126.205 119.914 0.037 0.000 2.617 152 V HA 0.095 4.214 4.120 -0.001 0.000 0.304 152 V C 1.157 177.229 176.094 -0.037 0.000 1.040 152 V CA 0.561 62.802 62.300 -0.098 0.000 1.149 152 V CB -0.502 31.210 31.823 -0.185 0.000 0.914 152 V HN 1.082 nan 8.190 nan 0.000 0.487 153 H N 1.666 120.795 119.070 0.099 0.000 3.080 153 H HA -0.203 4.352 4.556 -0.001 0.000 0.254 153 H C 0.769 176.153 175.328 0.093 0.000 1.179 153 H CA 1.019 57.122 56.048 0.092 0.000 1.144 153 H CB -1.411 28.400 29.762 0.083 0.000 1.261 153 H HN 0.910 nan 8.280 nan 0.000 0.333 154 A N -0.627 122.310 122.820 0.195 0.000 2.806 154 A HA 0.739 5.059 4.320 -0.001 0.000 0.266 154 A C 1.642 179.356 177.584 0.217 0.000 0.926 154 A CA 0.664 52.815 52.037 0.191 0.000 1.068 154 A CB 0.073 19.174 19.000 0.168 0.000 1.189 154 A HN 0.392 nan 8.150 nan 0.000 0.481 155 A N 2.095 125.041 122.820 0.209 0.000 1.865 155 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 155 A C 0.393 178.088 177.584 0.185 0.000 1.191 155 A CA 2.195 54.371 52.037 0.232 0.000 0.623 155 A CB -1.201 17.981 19.000 0.303 0.000 0.826 155 A HN 0.473 nan 8.150 nan 0.000 0.444 156 P HA -0.184 nan 4.420 nan 0.000 0.218 156 P C 1.461 178.601 177.300 -0.267 0.000 1.149 156 P CA 1.402 64.229 63.100 -0.454 0.000 0.817 156 P CB -0.227 31.248 31.700 -0.375 0.000 0.785 157 Y N 1.595 121.817 120.300 -0.129 0.000 2.133 157 Y HA -0.153 4.397 4.550 -0.001 0.000 0.287 157 Y C 2.615 178.504 175.900 -0.017 0.000 1.134 157 Y CA 2.033 60.093 58.100 -0.068 0.000 1.133 157 Y CB -0.852 37.606 38.460 -0.003 0.000 0.987 157 Y HN -0.120 nan 8.280 nan 0.000 0.502 158 S N 0.326 116.081 115.700 0.091 0.000 2.368 158 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 158 S C 2.254 176.886 174.600 0.053 0.000 1.030 158 S CA 1.097 59.356 58.200 0.098 0.000 0.999 158 S CB -0.864 62.429 63.200 0.155 0.000 0.844 158 S HN 0.639 nan 8.310 nan 0.000 0.459 159 A N 1.876 124.676 122.820 -0.034 0.000 1.877 159 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 159 A C 2.402 179.941 177.584 -0.075 0.000 1.186 159 A CA 2.186 54.199 52.037 -0.039 0.000 0.620 159 A CB -1.124 17.872 19.000 -0.007 0.000 0.822 159 A HN 0.638 nan 8.150 nan 0.000 0.443 160 S N -0.375 115.200 115.700 -0.209 0.000 2.368 160 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 160 S C 1.880 176.383 174.600 -0.162 0.000 1.030 160 S CA 1.421 59.497 58.200 -0.207 0.000 0.999 160 S CB -0.288 62.748 63.200 -0.272 0.000 0.844 160 S HN 0.427 nan 8.310 nan 0.000 0.459 161 K N 0.943 121.203 120.400 -0.233 0.000 2.097 161 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 161 K C 2.146 178.692 176.600 -0.091 0.000 1.050 161 K CA 1.273 57.427 56.287 -0.220 0.000 0.938 161 K CB -0.802 31.466 32.500 -0.387 0.000 0.718 161 K HN 0.646 nan 8.250 nan 0.000 0.442 162 H N -0.293 118.718 119.070 -0.098 0.000 2.353 162 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 162 H C 2.041 177.365 175.328 -0.007 0.000 1.090 162 H CA 1.487 57.518 56.048 -0.028 0.000 1.327 162 H CB 0.088 29.851 29.762 0.003 0.000 1.383 162 H HN 0.318 nan 8.280 nan 0.000 0.508 163 G N 0.315 109.176 108.800 0.101 0.000 2.422 163 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 163 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 163 G C 1.901 176.847 174.900 0.078 0.000 1.146 163 G CA 0.924 46.066 45.100 0.070 0.000 0.769 163 G HN 0.230 nan 8.290 nan 0.000 0.547 164 V N 0.447 120.380 119.914 0.032 0.000 2.343 164 V HA -0.162 3.958 4.120 -0.001 0.000 0.247 164 V C 3.010 179.168 176.094 0.107 0.000 1.051 164 V CA 1.430 63.770 62.300 0.067 0.000 1.036 164 V CB -0.276 31.545 31.823 -0.003 0.000 0.654 164 V HN 0.256 nan 8.190 nan 0.000 0.451 165 V N 0.896 120.828 119.914 0.031 0.000 2.343 165 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 165 V C 2.633 178.756 176.094 0.048 0.000 1.051 165 V CA 2.203 64.507 62.300 0.007 0.000 1.036 165 V CB -1.363 30.416 31.823 -0.073 0.000 0.654 165 V HN 0.608 nan 8.190 nan 0.000 0.451 166 G N -0.947 107.900 108.800 0.079 0.000 2.418 166 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 166 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 166 G C 1.558 176.522 174.900 0.106 0.000 1.158 166 G CA 0.961 46.113 45.100 0.087 0.000 0.771 166 G HN 0.488 nan 8.290 nan 0.000 0.545 167 F N 2.188 122.143 119.950 0.009 0.000 2.134 167 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 167 F C 2.794 178.607 175.800 0.022 0.000 1.097 167 F CA 2.025 60.036 58.000 0.019 0.000 1.264 167 F CB -0.536 38.483 39.000 0.032 0.000 1.001 167 F HN 0.100 nan 8.300 nan 0.000 0.479 168 T N 0.848 115.414 114.554 0.022 0.000 2.684 168 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 168 T C 1.938 176.561 174.700 -0.129 0.000 1.036 168 T CA 1.954 64.008 62.100 -0.076 0.000 1.148 168 T CB -0.254 68.626 68.868 0.020 0.000 0.863 168 T HN 0.261 nan 8.240 nan 0.000 0.436 169 K N 1.116 121.473 120.400 -0.071 0.000 2.057 169 K HA 0.058 4.377 4.320 -0.001 0.000 0.206 169 K C 2.716 179.261 176.600 -0.092 0.000 1.050 169 K CA 1.167 57.417 56.287 -0.061 0.000 0.935 169 K CB -0.303 32.185 32.500 -0.021 0.000 0.715 169 K HN 0.275 nan 8.250 nan 0.000 0.439 170 A N 1.483 124.234 122.820 -0.114 0.000 1.877 170 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 170 A C 2.130 179.604 177.584 -0.183 0.000 1.186 170 A CA 1.232 53.196 52.037 -0.121 0.000 0.620 170 A CB -0.532 18.412 19.000 -0.093 0.000 0.822 170 A HN 0.220 nan 8.150 nan 0.000 0.443 171 L N 0.006 121.023 121.223 -0.343 0.000 2.056 171 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 171 L C 2.430 179.182 176.870 -0.196 0.000 1.078 171 L CA 2.171 56.805 54.840 -0.343 0.000 0.749 171 L CB -1.092 40.588 42.059 -0.631 0.000 0.901 171 L HN 0.310 nan 8.230 nan 0.000 0.433 172 G N -0.295 108.402 108.800 -0.171 0.000 2.446 172 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 172 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 172 G C 1.604 176.459 174.900 -0.075 0.000 1.168 172 G CA 1.211 46.250 45.100 -0.102 0.000 0.771 172 G HN 0.430 nan 8.290 nan 0.000 0.551 173 L N 0.039 121.219 121.223 -0.072 0.000 2.046 173 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 173 L C 2.767 179.609 176.870 -0.047 0.000 1.077 173 L CA 1.508 56.318 54.840 -0.049 0.000 0.747 173 L CB -0.433 41.601 42.059 -0.042 0.000 0.896 173 L HN 0.363 nan 8.230 nan 0.000 0.432 174 E N 0.781 120.945 120.200 -0.059 0.000 2.085 174 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 174 E C 1.888 178.464 176.600 -0.039 0.000 0.994 174 E CA 1.138 57.510 56.400 -0.047 0.000 0.801 174 E CB 0.033 29.700 29.700 -0.056 0.000 0.743 174 E HN 0.495 nan 8.360 nan 0.000 0.453 175 L N 0.040 121.234 121.223 -0.048 0.000 2.653 175 L HA 0.261 4.600 4.340 -0.001 0.000 0.231 175 L C 2.093 178.943 176.870 -0.033 0.000 1.153 175 L CA 0.072 54.890 54.840 -0.038 0.000 0.933 175 L CB 0.155 42.189 42.059 -0.042 0.000 1.175 175 L HN 0.124 nan 8.230 nan 0.000 0.473 176 A N 0.665 123.465 122.820 -0.033 0.000 1.948 176 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 176 A C 2.263 179.834 177.584 -0.022 0.000 1.177 176 A CA 1.423 53.443 52.037 -0.028 0.000 0.636 176 A CB -0.258 18.727 19.000 -0.025 0.000 0.815 176 A HN 0.289 nan 8.150 nan 0.000 0.449 177 R N 0.152 120.640 120.500 -0.019 0.000 2.307 177 R HA 0.008 4.347 4.340 -0.001 0.000 0.199 177 R C 1.230 177.520 176.300 -0.015 0.000 1.000 177 R CA 1.041 57.132 56.100 -0.015 0.000 1.023 177 R CB -1.228 29.065 30.300 -0.013 0.000 0.908 177 R HN 0.771 nan 8.270 nan 0.000 0.473 178 T N -3.676 110.867 114.554 -0.018 0.000 2.867 178 T HA 0.369 4.719 4.350 -0.001 0.000 0.286 178 T C 1.332 176.020 174.700 -0.020 0.000 1.022 178 T CA -0.182 61.907 62.100 -0.017 0.000 0.933 178 T CB 1.394 70.251 68.868 -0.017 0.000 1.280 178 T HN 0.086 nan 8.240 nan 0.000 0.566 179 G N -0.503 108.285 108.800 -0.020 0.000 3.284 179 G HA2 0.357 4.316 3.960 -0.001 0.000 0.236 179 G HA3 0.357 4.316 3.960 -0.001 0.000 0.236 179 G C 0.271 175.154 174.900 -0.027 0.000 1.158 179 G CA -0.437 44.649 45.100 -0.023 0.000 0.774 179 G HN 0.699 nan 8.290 nan 0.000 0.545 180 I N 2.138 122.692 120.570 -0.027 0.000 2.365 180 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 180 I C 0.401 176.497 176.117 -0.036 0.000 1.004 180 I CA -0.490 60.792 61.300 -0.029 0.000 1.311 180 I CB 1.817 39.802 38.000 -0.026 0.000 1.401 180 I HN 0.012 nan 8.210 nan 0.000 0.491 181 T N 3.022 117.552 114.554 -0.040 0.000 2.885 181 T HA 0.750 5.100 4.350 -0.001 0.000 0.285 181 T C -0.616 174.059 174.700 -0.042 0.000 1.019 181 T CA -0.743 61.330 62.100 -0.045 0.000 1.010 181 T CB 1.917 70.752 68.868 -0.053 0.000 1.022 181 T HN 0.224 nan 8.240 nan 0.000 0.466 182 V N 2.900 122.787 119.914 -0.046 0.000 2.443 182 V HA 0.575 4.694 4.120 -0.001 0.000 0.293 182 V C -0.708 175.364 176.094 -0.036 0.000 1.021 182 V CA -0.831 61.444 62.300 -0.043 0.000 0.848 182 V CB 1.125 32.903 31.823 -0.076 0.000 0.998 182 V HN 1.047 nan 8.190 nan 0.000 0.424 183 N N 1.784 120.473 118.700 -0.018 0.000 2.455 183 N HA 0.895 5.634 4.740 -0.001 0.000 0.278 183 N C -0.940 174.573 175.510 0.004 0.000 1.291 183 N CA -0.596 52.447 53.050 -0.011 0.000 0.780 183 N CB 2.264 40.745 38.487 -0.010 0.000 1.520 183 N HN 0.868 nan 8.380 nan 0.000 0.486 184 A N 0.437 123.257 122.820 0.001 0.000 2.371 184 A HA 0.699 5.018 4.320 -0.001 0.000 0.311 184 A C -1.161 176.420 177.584 -0.006 0.000 1.068 184 A CA -0.549 51.489 52.037 0.003 0.000 0.744 184 A CB 0.976 19.973 19.000 -0.005 0.000 1.239 184 A HN 0.380 nan 8.150 nan 0.000 0.435 185 V N 1.111 121.025 119.914 0.000 0.000 2.398 185 V HA 0.290 4.410 4.120 -0.001 0.000 0.286 185 V C -0.436 175.648 176.094 -0.016 0.000 1.026 185 V CA -0.441 61.859 62.300 -0.001 0.000 0.868 185 V CB 1.134 32.968 31.823 0.017 0.000 0.982 185 V HN 0.944 nan 8.190 nan 0.000 0.443 186 C N 7.424 126.703 119.300 -0.036 0.000 2.242 186 C HA 0.422 4.882 4.460 -0.001 0.000 0.317 186 C C -2.294 172.677 174.990 -0.032 0.000 1.087 186 C CA -1.533 57.456 59.018 -0.049 0.000 1.535 186 C CB -0.190 27.490 27.740 -0.101 0.000 1.893 186 C HN 0.625 nan 8.230 nan 0.000 0.426 187 P HA 0.303 nan 4.420 nan 0.000 0.275 187 P C 0.509 177.821 177.300 0.019 0.000 1.228 187 P CA 0.580 63.692 63.100 0.020 0.000 0.786 187 P CB 0.848 32.580 31.700 0.054 0.000 0.927 188 G N 1.231 110.025 108.800 -0.009 0.000 3.022 188 G HA2 0.279 4.238 3.960 -0.001 0.000 0.157 188 G HA3 0.279 4.238 3.960 -0.001 0.000 0.157 188 G C -0.780 174.176 174.900 0.093 0.000 1.468 188 G CA -0.330 44.719 45.100 -0.085 0.000 1.058 188 G HN 0.296 nan 8.290 nan 0.000 0.581 189 F N 1.230 121.191 119.950 0.019 0.000 2.487 189 F HA 0.393 4.919 4.527 -0.001 0.000 0.364 189 F C 0.487 176.386 175.800 0.165 0.000 1.126 189 F CA -1.088 56.955 58.000 0.071 0.000 1.135 189 F CB 0.237 39.222 39.000 -0.025 0.000 1.127 189 F HN -0.166 nan 8.300 nan 0.000 0.559 190 V N 2.805 122.913 119.914 0.323 0.000 2.472 190 V HA 0.231 4.350 4.120 -0.001 0.000 0.290 190 V C 0.186 176.332 176.094 0.085 0.000 1.037 190 V CA -1.081 61.337 62.300 0.197 0.000 0.908 190 V CB 1.724 33.615 31.823 0.113 0.000 0.985 190 V HN 0.472 nan 8.190 nan 0.000 0.454 191 E N 4.081 124.276 120.200 -0.008 0.000 1.985 191 E HA 0.331 4.680 4.350 -0.001 0.000 0.268 191 E C 0.068 176.589 176.600 -0.132 0.000 1.219 191 E CA 0.128 56.378 56.400 -0.250 0.000 0.942 191 E CB -0.078 29.507 29.700 -0.192 0.000 1.045 191 E HN 0.956 nan 8.360 nan 0.000 0.413 192 T N 0.840 115.313 114.554 -0.135 0.000 2.778 192 T HA 0.444 4.794 4.350 -0.001 0.000 0.293 192 T C -2.024 172.627 174.700 -0.082 0.000 1.144 192 T CA -1.741 60.315 62.100 -0.073 0.000 1.010 192 T CB 1.243 70.093 68.868 -0.029 0.000 1.325 192 T HN -0.031 nan 8.240 nan 0.000 0.515 193 P HA -0.098 nan 4.420 nan 0.000 0.217 193 P C 1.704 178.975 177.300 -0.048 0.000 1.148 193 P CA 1.111 64.184 63.100 -0.044 0.000 0.828 193 P CB -0.018 31.666 31.700 -0.027 0.000 0.783 194 M N -1.105 118.467 119.600 -0.047 0.000 2.175 194 M HA -0.119 4.360 4.480 -0.001 0.000 0.264 194 M C 1.859 178.117 176.300 -0.070 0.000 1.063 194 M CA 1.907 57.177 55.300 -0.050 0.000 1.119 194 M CB -0.359 32.216 32.600 -0.041 0.000 1.377 194 M HN -0.100 nan 8.290 nan 0.000 0.415 195 A N 0.207 122.968 122.820 -0.098 0.000 1.930 195 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 195 A C 2.255 179.758 177.584 -0.134 0.000 1.175 195 A CA 1.731 53.681 52.037 -0.144 0.000 0.627 195 A CB -0.962 17.853 19.000 -0.309 0.000 0.815 195 A HN 0.633 nan 8.150 nan 0.000 0.443 196 A N -0.713 122.036 122.820 -0.119 0.000 1.930 196 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 196 A C 2.448 180.023 177.584 -0.015 0.000 1.175 196 A CA 2.015 54.016 52.037 -0.061 0.000 0.627 196 A CB -0.906 18.063 19.000 -0.051 0.000 0.815 196 A HN 0.597 nan 8.150 nan 0.000 0.443 197 S N -0.333 115.355 115.700 -0.021 0.000 2.353 197 S HA -0.157 4.312 4.470 -0.001 0.000 0.222 197 S C 1.918 176.540 174.600 0.038 0.000 1.035 197 S CA 1.944 60.145 58.200 0.002 0.000 1.025 197 S CB -0.586 62.600 63.200 -0.024 0.000 0.902 197 S HN 0.316 nan 8.310 nan 0.000 0.440 198 V N 1.933 121.854 119.914 0.011 0.000 2.343 198 V HA -0.105 4.014 4.120 -0.001 0.000 0.247 198 V C 2.719 178.880 176.094 0.113 0.000 1.051 198 V CA 2.202 64.533 62.300 0.053 0.000 1.036 198 V CB -0.817 30.983 31.823 -0.038 0.000 0.654 198 V HN 0.466 nan 8.190 nan 0.000 0.451 199 R N -0.168 120.362 120.500 0.051 0.000 2.096 199 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 199 R C 2.366 178.741 176.300 0.126 0.000 1.127 199 R CA 1.879 58.016 56.100 0.062 0.000 0.968 199 R CB -0.142 30.185 30.300 0.045 0.000 0.861 199 R HN 0.662 nan 8.270 nan 0.000 0.440 200 E N -1.069 119.201 120.200 0.115 0.000 2.072 200 E HA -0.238 4.111 4.350 -0.001 0.000 0.190 200 E C 1.745 178.443 176.600 0.163 0.000 0.982 200 E CA 1.240 57.711 56.400 0.120 0.000 0.803 200 E CB -0.053 29.700 29.700 0.088 0.000 0.755 200 E HN 0.409 nan 8.360 nan 0.000 0.453 201 H N -0.655 118.468 119.070 0.088 0.000 2.319 201 H HA -0.219 4.337 4.556 -0.001 0.000 0.299 201 H C 1.821 177.238 175.328 0.148 0.000 1.092 201 H CA 2.244 58.347 56.048 0.092 0.000 1.302 201 H CB -0.511 29.293 29.762 0.070 0.000 1.373 201 H HN 0.272 nan 8.280 nan 0.000 0.497 202 Y N 0.270 120.576 120.300 0.010 0.000 2.207 202 Y HA -0.223 4.327 4.550 -0.001 0.000 0.287 202 Y C 2.964 178.881 175.900 0.028 0.000 1.156 202 Y CA 1.788 59.871 58.100 -0.029 0.000 1.182 202 Y CB -0.782 37.629 38.460 -0.082 0.000 0.979 202 Y HN 0.325 nan 8.280 nan 0.000 0.521 203 S N -0.343 115.519 115.700 0.269 0.000 2.356 203 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 203 S C 1.818 176.490 174.600 0.120 0.000 1.032 203 S CA 1.812 60.138 58.200 0.209 0.000 1.005 203 S CB -0.500 62.789 63.200 0.149 0.000 0.867 203 S HN 0.592 nan 8.310 nan 0.000 0.449 204 D N 1.280 121.712 120.400 0.053 0.000 2.097 204 D HA -0.053 4.586 4.640 -0.001 0.000 0.195 204 D C 1.968 178.242 176.300 -0.044 0.000 0.989 204 D CA 1.048 55.051 54.000 0.005 0.000 0.827 204 D CB -0.349 40.448 40.800 -0.004 0.000 0.966 204 D HN 0.374 nan 8.370 nan 0.000 0.456 205 I N -0.714 119.783 120.570 -0.122 0.000 2.700 205 I HA -0.181 3.988 4.170 -0.001 0.000 0.261 205 I C 1.048 177.045 176.117 -0.200 0.000 1.219 205 I CA 0.753 61.944 61.300 -0.181 0.000 1.463 205 I CB -0.813 37.023 38.000 -0.274 0.000 1.092 205 I HN 0.144 nan 8.210 nan 0.000 0.452 206 W N 0.636 121.783 121.300 -0.255 0.000 2.684 206 W HA 0.234 4.894 4.660 -0.001 0.000 0.381 206 W C 0.858 177.331 176.519 -0.077 0.000 0.975 206 W CA -0.431 56.797 57.345 -0.196 0.000 1.789 206 W CB -0.176 29.109 29.460 -0.292 0.000 1.161 206 W HN 0.185 nan 8.180 nan 0.000 0.564 207 E N -0.861 119.398 120.200 0.099 0.000 3.253 207 E HA -0.247 4.102 4.350 -0.001 0.000 0.284 207 E C 0.444 177.114 176.600 0.118 0.000 0.958 207 E CA 0.883 57.328 56.400 0.075 0.000 0.917 207 E CB -2.273 27.447 29.700 0.034 0.000 1.466 207 E HN 0.208 nan 8.360 nan 0.000 0.455 208 V N -1.827 118.199 119.914 0.187 0.000 2.904 208 V HA 0.512 4.631 4.120 -0.001 0.000 0.305 208 V C 0.720 176.898 176.094 0.140 0.000 1.067 208 V CA -0.308 62.100 62.300 0.181 0.000 1.044 208 V CB 1.954 33.930 31.823 0.255 0.000 1.050 208 V HN 0.154 nan 8.190 nan 0.000 0.475 209 S N 1.330 117.094 115.700 0.106 0.000 2.576 209 S HA 0.147 4.617 4.470 -0.001 0.000 0.276 209 S C 1.536 176.190 174.600 0.091 0.000 1.339 209 S CA 0.210 58.458 58.200 0.079 0.000 1.039 209 S CB 0.897 64.130 63.200 0.054 0.000 0.902 209 S HN 1.384 nan 8.310 nan 0.000 0.516 210 T N 1.640 116.241 114.554 0.079 0.000 2.881 210 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 210 T C 1.260 176.016 174.700 0.093 0.000 1.068 210 T CA 1.479 63.632 62.100 0.089 0.000 1.131 210 T CB -0.513 68.399 68.868 0.073 0.000 0.871 210 T HN 0.796 nan 8.240 nan 0.000 0.479 211 E N 0.936 121.170 120.200 0.057 0.000 2.106 211 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 211 E C 2.262 178.909 176.600 0.079 0.000 0.984 211 E CA 1.138 57.559 56.400 0.036 0.000 0.806 211 E CB -0.128 29.560 29.700 -0.021 0.000 0.750 211 E HN 0.536 nan 8.360 nan 0.000 0.458 212 E N 1.286 121.523 120.200 0.061 0.000 2.106 212 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 212 E C 1.834 178.426 176.600 -0.013 0.000 0.984 212 E CA 1.250 57.677 56.400 0.045 0.000 0.806 212 E CB -0.154 29.585 29.700 0.066 0.000 0.750 212 E HN 0.218 nan 8.360 nan 0.000 0.458 213 A N 0.027 122.836 122.820 -0.019 0.000 1.898 213 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 213 A C 2.185 179.643 177.584 -0.209 0.000 1.181 213 A CA 1.369 53.253 52.037 -0.254 0.000 0.620 213 A CB -1.022 17.925 19.000 -0.089 0.000 0.819 213 A HN 0.452 nan 8.150 nan 0.000 0.442 214 F N 1.423 121.297 119.950 -0.127 0.000 2.069 214 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 214 F C 1.721 177.458 175.800 -0.104 0.000 1.113 214 F CA 2.349 60.329 58.000 -0.034 0.000 1.214 214 F CB -0.450 38.575 39.000 0.042 0.000 0.978 214 F HN 0.282 nan 8.300 nan 0.000 0.474 215 D N -0.348 120.200 120.400 0.246 0.000 2.117 215 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 215 D C 2.400 178.649 176.300 -0.085 0.000 0.987 215 D CA 1.373 55.439 54.000 0.110 0.000 0.829 215 D CB -0.203 40.648 40.800 0.085 0.000 0.961 215 D HN 0.292 nan 8.370 nan 0.000 0.460 216 R N -0.065 120.323 120.500 -0.187 0.000 2.075 216 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 216 R C 2.396 178.500 176.300 -0.327 0.000 1.126 216 R CA 0.672 56.609 56.100 -0.272 0.000 0.963 216 R CB -0.210 29.842 30.300 -0.413 0.000 0.858 216 R HN 0.259 nan 8.270 nan 0.000 0.435 217 I N 0.658 120.964 120.570 -0.440 0.000 2.202 217 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 217 I C 2.506 178.392 176.117 -0.385 0.000 1.091 217 I CA 1.695 62.726 61.300 -0.449 0.000 1.368 217 I CB -0.640 37.026 38.000 -0.556 0.000 1.058 217 I HN 0.308 nan 8.210 nan 0.000 0.410 218 T N -0.646 113.602 114.554 -0.509 0.000 2.929 218 T HA -0.057 4.292 4.350 -0.001 0.000 0.271 218 T C 1.866 176.436 174.700 -0.216 0.000 1.085 218 T CA 0.894 62.717 62.100 -0.461 0.000 1.125 218 T CB -0.385 68.180 68.868 -0.504 0.000 0.874 218 T HN 0.347 nan 8.240 nan 0.000 0.494 219 A N 1.769 124.489 122.820 -0.166 0.000 2.121 219 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 219 A C 2.498 180.038 177.584 -0.073 0.000 1.154 219 A CA 0.724 52.703 52.037 -0.096 0.000 0.679 219 A CB -0.508 18.442 19.000 -0.083 0.000 0.795 219 A HN 0.546 nan 8.150 nan 0.000 0.458 220 R N -0.786 119.676 120.500 -0.064 0.000 2.240 220 R HA 0.103 4.443 4.340 -0.001 0.000 0.203 220 R C -0.324 175.950 176.300 -0.044 0.000 1.011 220 R CA 0.220 56.312 56.100 -0.014 0.000 1.007 220 R CB 0.012 30.357 30.300 0.075 0.000 0.911 220 R HN 0.323 nan 8.270 nan 0.000 0.468 221 V N 2.481 122.350 119.914 -0.074 0.000 2.432 221 V HA 0.107 4.227 4.120 -0.001 0.000 0.275 221 V C -1.543 174.493 176.094 -0.096 0.000 1.043 221 V CA -1.547 60.677 62.300 -0.126 0.000 0.925 221 V CB 1.607 33.343 31.823 -0.144 0.000 0.985 221 V HN -0.050 nan 8.190 nan 0.000 0.466 222 P HA -0.208 nan 4.420 nan 0.000 0.215 222 P C 1.584 178.852 177.300 -0.053 0.000 1.163 222 P CA 1.611 64.674 63.100 -0.063 0.000 0.894 222 P CB 0.028 31.691 31.700 -0.061 0.000 0.791 223 I N -4.994 115.542 120.570 -0.057 0.000 3.176 223 I HA 0.164 4.334 4.170 -0.001 0.000 0.275 223 I C 1.220 177.315 176.117 -0.037 0.000 1.298 223 I CA 0.869 62.145 61.300 -0.040 0.000 1.445 223 I CB -1.323 36.657 38.000 -0.033 0.000 1.075 223 I HN 0.074 nan 8.210 nan 0.000 0.482 224 G N 2.643 111.407 108.800 -0.059 0.000 2.198 224 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 224 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 224 G C 0.206 175.067 174.900 -0.065 0.000 1.025 224 G CA 0.620 45.683 45.100 -0.061 0.000 0.769 224 G HN 0.924 nan 8.290 nan 0.000 0.507 225 R N -2.592 117.852 120.500 -0.093 0.000 2.733 225 R HA 0.650 4.989 4.340 -0.001 0.000 0.272 225 R C -0.835 175.390 176.300 -0.125 0.000 1.029 225 R CA -1.297 54.758 56.100 -0.075 0.000 0.888 225 R CB 0.790 31.125 30.300 0.057 0.000 1.251 225 R HN 0.068 nan 8.270 nan 0.000 0.464 226 Y N 0.297 120.567 120.300 -0.050 0.000 2.326 226 Y HA 0.274 4.824 4.550 -0.001 0.000 0.333 226 Y C 0.642 176.551 175.900 0.016 0.000 1.240 226 Y CA -0.225 57.861 58.100 -0.022 0.000 1.365 226 Y CB 1.300 39.730 38.460 -0.051 0.000 1.289 226 Y HN 0.218 nan 8.280 nan 0.000 0.548 227 V N 3.935 123.971 119.914 0.203 0.000 2.686 227 V HA 0.084 4.203 4.120 -0.001 0.000 0.295 227 V C 0.021 176.189 176.094 0.124 0.000 1.055 227 V CA -0.791 61.580 62.300 0.117 0.000 1.050 227 V CB 0.975 32.848 31.823 0.083 0.000 0.984 227 V HN 0.621 nan 8.190 nan 0.000 0.482 228 Q N 4.632 124.482 119.800 0.084 0.000 2.222 228 Q HA 0.305 4.645 4.340 -0.001 0.000 0.252 228 Q C -1.727 174.302 176.000 0.047 0.000 0.926 228 Q CA -2.082 53.760 55.803 0.065 0.000 0.899 228 Q CB 1.325 30.096 28.738 0.055 0.000 1.250 228 Q HN 0.349 nan 8.270 nan 0.000 0.441 229 P HA -0.214 nan 4.420 nan 0.000 0.216 229 P C 1.332 178.649 177.300 0.028 0.000 1.150 229 P CA 1.990 65.108 63.100 0.029 0.000 0.843 229 P CB 0.218 31.930 31.700 0.019 0.000 0.787 230 S N -0.524 115.191 115.700 0.026 0.000 2.400 230 S HA -0.221 4.249 4.470 -0.001 0.000 0.232 230 S C 1.829 176.444 174.600 0.025 0.000 1.025 230 S CA 1.325 59.539 58.200 0.023 0.000 0.993 230 S CB -1.165 62.047 63.200 0.021 0.000 0.808 230 S HN 0.271 nan 8.310 nan 0.000 0.478 231 E N 0.730 120.947 120.200 0.027 0.000 2.107 231 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 231 E C 2.118 178.734 176.600 0.025 0.000 0.982 231 E CA 1.060 57.474 56.400 0.024 0.000 0.809 231 E CB -0.263 29.451 29.700 0.023 0.000 0.756 231 E HN 0.425 nan 8.360 nan 0.000 0.459 232 V N 1.430 121.362 119.914 0.030 0.000 2.358 232 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 232 V C 2.335 178.450 176.094 0.034 0.000 1.047 232 V CA 1.788 64.106 62.300 0.031 0.000 1.035 232 V CB -0.634 31.209 31.823 0.034 0.000 0.658 232 V HN 0.299 nan 8.190 nan 0.000 0.452 233 A N -0.040 122.799 122.820 0.031 0.000 1.972 233 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 233 A C 2.172 179.779 177.584 0.038 0.000 1.169 233 A CA 1.961 54.017 52.037 0.031 0.000 0.635 233 A CB -0.448 18.567 19.000 0.025 0.000 0.810 233 A HN 0.568 nan 8.150 nan 0.000 0.446 234 E N -0.309 119.914 120.200 0.038 0.000 2.110 234 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 234 E C 1.942 178.588 176.600 0.078 0.000 0.988 234 E CA 1.627 58.056 56.400 0.047 0.000 0.804 234 E CB -0.326 29.392 29.700 0.031 0.000 0.745 234 E HN 0.617 nan 8.360 nan 0.000 0.458 235 M N -0.652 118.992 119.600 0.073 0.000 2.175 235 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 235 M C 1.689 178.077 176.300 0.146 0.000 1.063 235 M CA 1.128 56.500 55.300 0.121 0.000 1.119 235 M CB 0.128 32.775 32.600 0.079 0.000 1.377 235 M HN 0.100 nan 8.290 nan 0.000 0.415 236 V N 0.913 120.875 119.914 0.081 0.000 2.343 236 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 236 V C 2.696 178.812 176.094 0.038 0.000 1.051 236 V CA 1.893 64.223 62.300 0.049 0.000 1.036 236 V CB -1.540 30.302 31.823 0.032 0.000 0.654 236 V HN 0.647 nan 8.190 nan 0.000 0.451 237 A N -0.620 122.233 122.820 0.054 0.000 1.933 237 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 237 A C 2.171 179.788 177.584 0.054 0.000 1.175 237 A CA 2.178 54.241 52.037 0.043 0.000 0.628 237 A CB -0.737 18.293 19.000 0.050 0.000 0.814 237 A HN 0.707 nan 8.150 nan 0.000 0.444 238 Y N 0.499 120.796 120.300 -0.004 0.000 2.163 238 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 238 Y C 1.824 177.721 175.900 -0.006 0.000 1.136 238 Y CA 1.703 59.800 58.100 -0.006 0.000 1.147 238 Y CB -0.470 37.986 38.460 -0.006 0.000 0.987 238 Y HN 0.178 nan 8.280 nan 0.000 0.509 239 L N 0.765 121.770 121.223 -0.364 0.000 2.131 239 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 239 L C 2.384 179.087 176.870 -0.280 0.000 1.092 239 L CA 1.752 56.339 54.840 -0.421 0.000 0.759 239 L CB -0.708 41.270 42.059 -0.134 0.000 0.903 239 L HN 0.494 nan 8.230 nan 0.000 0.435 240 I N -2.773 117.696 120.570 -0.168 0.000 3.578 240 I HA 0.207 4.377 4.170 -0.001 0.000 0.295 240 I C 1.233 177.281 176.117 -0.116 0.000 1.280 240 I CA -0.148 61.085 61.300 -0.113 0.000 1.347 240 I CB -0.735 37.229 38.000 -0.060 0.000 1.051 240 I HN -0.009 nan 8.210 nan 0.000 0.460 241 G N 1.930 110.636 108.800 -0.157 0.000 2.539 241 G HA2 0.318 4.278 3.960 -0.001 0.000 0.258 241 G HA3 0.318 4.278 3.960 -0.001 0.000 0.258 241 G C -1.846 172.985 174.900 -0.115 0.000 1.202 241 G CA -0.864 44.168 45.100 -0.114 0.000 0.851 241 G HN 0.055 nan 8.290 nan 0.000 0.556 242 P HA -0.100 nan 4.420 nan 0.000 0.215 242 P C 2.012 179.280 177.300 -0.054 0.000 1.157 242 P CA 1.685 64.753 63.100 -0.053 0.000 0.874 242 P CB 0.104 31.786 31.700 -0.030 0.000 0.790 243 G N -0.697 108.078 108.800 -0.041 0.000 2.653 243 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.212 243 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.212 243 G C 1.140 176.014 174.900 -0.044 0.000 1.138 243 G CA 0.613 45.704 45.100 -0.015 0.000 0.782 243 G HN 0.392 nan 8.290 nan 0.000 0.535 244 A N -0.059 122.671 122.820 -0.151 0.000 2.500 244 A HA 0.719 5.038 4.320 -0.001 0.000 0.267 244 A C 2.143 179.642 177.584 -0.142 0.000 1.290 244 A CA 0.900 52.794 52.037 -0.237 0.000 0.928 244 A CB 0.025 18.663 19.000 -0.603 0.000 1.066 244 A HN 0.416 nan 8.150 nan 0.000 0.516 245 A N -0.117 122.652 122.820 -0.086 0.000 2.070 245 A HA 0.182 4.502 4.320 -0.001 0.000 0.220 245 A C 2.151 179.710 177.584 -0.042 0.000 1.159 245 A CA 1.618 53.618 52.037 -0.060 0.000 0.656 245 A CB -0.407 18.567 19.000 -0.042 0.000 0.800 245 A HN 1.051 nan 8.150 nan 0.000 0.453 246 A N -0.764 122.039 122.820 -0.028 0.000 2.169 246 A HA 0.369 4.689 4.320 -0.001 0.000 0.212 246 A C 0.706 178.286 177.584 -0.006 0.000 1.153 246 A CA 0.470 52.501 52.037 -0.010 0.000 0.756 246 A CB -0.219 18.785 19.000 0.006 0.000 0.813 246 A HN 0.269 nan 8.150 nan 0.000 0.471 247 V N 0.706 120.609 119.914 -0.017 0.000 2.364 247 V HA 0.540 4.659 4.120 -0.001 0.000 0.272 247 V C 0.109 176.188 176.094 -0.025 0.000 1.036 247 V CA 0.110 62.407 62.300 -0.006 0.000 0.880 247 V CB 0.665 32.494 31.823 0.010 0.000 0.991 247 V HN 0.318 nan 8.190 nan 0.000 0.460 248 T N 3.370 117.914 114.554 -0.017 0.000 2.885 248 T HA 0.577 4.927 4.350 -0.001 0.000 0.322 248 T C 0.156 174.842 174.700 -0.024 0.000 1.387 248 T CA 0.601 62.685 62.100 -0.027 0.000 1.041 248 T CB 1.514 70.362 68.868 -0.033 0.000 1.287 248 T HN 1.904 nan 8.240 nan 0.000 0.491 249 A N 2.220 125.020 122.820 -0.034 0.000 2.860 249 A HA -0.106 4.213 4.320 -0.001 0.000 0.267 249 A C 0.178 177.749 177.584 -0.021 0.000 1.421 249 A CA 1.150 53.166 52.037 -0.036 0.000 0.831 249 A CB -1.905 17.073 19.000 -0.036 0.000 1.041 249 A HN 0.653 nan 8.150 nan 0.000 0.623 250 Q N -1.127 118.665 119.800 -0.015 0.000 2.248 250 Q HA 0.754 5.093 4.340 -0.001 0.000 0.263 250 Q C -0.131 175.858 176.000 -0.017 0.000 1.007 250 Q CA 0.200 55.997 55.803 -0.009 0.000 0.877 250 Q CB 1.935 30.677 28.738 0.006 0.000 1.315 250 Q HN 1.275 nan 8.270 nan 0.000 0.454 251 A N 2.309 125.110 122.820 -0.032 0.000 2.409 251 A HA 0.566 4.886 4.320 -0.001 0.000 0.300 251 A C -1.069 176.474 177.584 -0.068 0.000 1.273 251 A CA -0.502 51.501 52.037 -0.057 0.000 0.774 251 A CB 0.116 19.060 19.000 -0.093 0.000 1.144 251 A HN 0.437 nan 8.150 nan 0.000 0.472 252 L N 2.427 123.626 121.223 -0.041 0.000 2.309 252 L HA 0.430 4.769 4.340 -0.001 0.000 0.282 252 L C -0.084 176.753 176.870 -0.055 0.000 1.036 252 L CA -0.378 54.439 54.840 -0.038 0.000 0.806 252 L CB 1.021 43.084 42.059 0.008 0.000 1.220 252 L HN 0.550 nan 8.230 nan 0.000 0.429 253 N N 1.847 120.503 118.700 -0.073 0.000 2.456 253 N HA 0.451 5.191 4.740 -0.001 0.000 0.288 253 N C -0.841 174.636 175.510 -0.054 0.000 1.059 253 N CA -0.416 52.588 53.050 -0.078 0.000 0.946 253 N CB 2.373 40.795 38.487 -0.109 0.000 1.150 253 N HN 0.259 nan 8.380 nan 0.000 0.479 254 V N 1.348 121.236 119.914 -0.044 0.000 2.383 254 V HA 0.127 4.247 4.120 -0.001 0.000 0.261 254 V C 0.552 176.624 176.094 -0.037 0.000 0.987 254 V CA -0.663 61.619 62.300 -0.030 0.000 0.853 254 V CB -0.078 31.740 31.823 -0.007 0.000 1.095 254 V HN 0.968 nan 8.190 nan 0.000 0.461 255 C N -0.803 118.459 119.300 -0.064 0.000 3.255 255 C HA 0.609 5.068 4.460 -0.001 0.000 0.282 255 C C 1.671 176.591 174.990 -0.117 0.000 1.441 255 C CA -0.111 58.848 59.018 -0.099 0.000 1.785 255 C CB -0.465 27.197 27.740 -0.130 0.000 2.583 255 C HN 1.159 nan 8.230 nan 0.000 0.615 256 G N 0.940 109.693 108.800 -0.079 0.000 2.187 256 G HA2 0.212 4.171 3.960 -0.001 0.000 0.261 256 G HA3 0.212 4.171 3.960 -0.001 0.000 0.261 256 G C 1.263 176.109 174.900 -0.091 0.000 1.000 256 G CA 0.994 46.047 45.100 -0.078 0.000 0.718 256 G HN 2.284 nan 8.290 nan 0.000 0.519 257 G N -1.571 107.175 108.800 -0.089 0.000 2.176 257 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.232 257 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.232 257 G C 1.172 176.012 174.900 -0.100 0.000 0.986 257 G CA 0.806 45.858 45.100 -0.080 0.000 0.643 257 G HN 1.143 nan 8.290 nan 0.000 0.522 258 L N 0.895 122.028 121.223 -0.150 0.000 2.141 258 L HA 0.203 4.543 4.340 -0.001 0.000 0.209 258 L C 2.088 178.885 176.870 -0.121 0.000 1.094 258 L CA 1.046 55.778 54.840 -0.181 0.000 0.763 258 L CB -0.254 41.608 42.059 -0.329 0.000 0.908 258 L HN 0.404 nan 8.230 nan 0.000 0.437 259 G N -0.816 107.918 108.800 -0.110 0.000 2.349 259 G HA2 0.068 4.027 3.960 -0.001 0.000 0.281 259 G HA3 0.068 4.027 3.960 -0.001 0.000 0.281 259 G C 0.138 175.020 174.900 -0.030 0.000 1.182 259 G CA -0.384 44.662 45.100 -0.090 0.000 0.899 259 G HN 0.217 nan 8.290 nan 0.000 0.455 260 N N 0.240 118.972 118.700 0.053 0.000 2.467 260 N HA 0.164 4.904 4.740 -0.001 0.000 0.184 260 N C -0.224 175.423 175.510 0.229 0.000 1.106 260 N CA 0.633 53.757 53.050 0.123 0.000 0.892 260 N CB 0.089 38.661 38.487 0.142 0.000 0.969 260 N HN 0.763 nan 8.380 nan 0.000 0.454 261 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 261 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 261 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 261 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758