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 2xed_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGIRRIGLVV PSSNVTVETE MPALLSRHPG AEFSFHSTRM RMHTVSPEGL DATA SEQUENCE AAMNAQRERC VLEIADAAPE VILYACLVAV MVGGPGEHHR VESAVAEQLA DATA SEQUENCE TGGSQALVRS SAGALVEGLR ALDAQRVALV TPYMRPLAEK VVAYLEAEGF DATA SEQUENCE TISDWRALEV ADNTEVGCIP GEQVMAAARS LDLSEVDALV ISCAVQMPSL DATA SEQUENCE PLVETAEREF GIPVLSAATA GAYSILRSLD LPVAVPGAGR LLRQDS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 G N 2.432 111.177 108.800 -0.092 0.000 2.591 2 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.298 2 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.298 2 G C -0.176 174.639 174.900 -0.141 0.000 1.195 2 G CA 0.541 45.584 45.100 -0.095 0.000 0.989 2 G HN 0.675 nan 8.290 nan 0.000 0.551 3 I N 2.692 123.190 120.570 -0.121 0.000 2.496 3 I HA 0.384 4.553 4.170 -0.003 0.000 0.285 3 I C 0.759 176.779 176.117 -0.162 0.000 1.080 3 I CA -0.131 61.078 61.300 -0.151 0.000 1.404 3 I CB 0.927 38.881 38.000 -0.077 0.000 1.403 3 I HN 0.255 nan 8.210 nan 0.000 0.539 4 R N 6.560 126.908 120.500 -0.254 0.000 2.221 4 R HA 0.414 4.752 4.340 -0.003 0.000 0.327 4 R C -0.350 175.911 176.300 -0.064 0.000 1.033 4 R CA -0.500 55.498 56.100 -0.170 0.000 0.887 4 R CB 0.439 30.596 30.300 -0.239 0.000 1.057 4 R HN 0.521 nan 8.270 nan 0.000 0.455 5 R N 3.237 123.719 120.500 -0.030 0.000 2.254 5 R HA 0.412 4.750 4.340 -0.003 0.000 0.318 5 R C -0.040 176.272 176.300 0.019 0.000 1.031 5 R CA -0.639 55.472 56.100 0.018 0.000 0.905 5 R CB 0.991 31.276 30.300 -0.024 0.000 1.050 5 R HN 0.323 nan 8.270 nan 0.000 0.456 6 I N 2.124 122.695 120.570 0.002 0.000 2.389 6 I HA 0.278 4.446 4.170 -0.003 0.000 0.288 6 I C 0.771 176.960 176.117 0.121 0.000 0.999 6 I CA -0.721 60.569 61.300 -0.015 0.000 1.129 6 I CB 1.325 39.197 38.000 -0.212 0.000 1.288 6 I HN 0.638 nan 8.210 nan 0.000 0.444 7 G N 6.930 115.798 108.800 0.114 0.000 2.338 7 G HA2 0.658 4.617 3.960 -0.003 0.000 0.298 7 G HA3 0.658 4.617 3.960 -0.003 0.000 0.298 7 G C -0.691 174.279 174.900 0.117 0.000 1.140 7 G CA -0.447 44.731 45.100 0.130 0.000 0.860 7 G HN 0.490 nan 8.290 nan 0.000 0.470 8 L N 2.446 123.738 121.223 0.115 0.000 2.349 8 L HA 0.354 4.693 4.340 -0.003 0.000 0.278 8 L C -0.488 176.395 176.870 0.022 0.000 0.996 8 L CA -1.049 53.835 54.840 0.073 0.000 0.825 8 L CB 2.335 44.443 42.059 0.082 0.000 1.243 8 L HN 0.170 nan 8.230 nan 0.000 0.412 9 V N 4.559 124.456 119.914 -0.028 0.000 2.304 9 V HA 0.303 4.421 4.120 -0.003 0.000 0.269 9 V C 0.181 176.156 176.094 -0.198 0.000 1.036 9 V CA -0.570 61.666 62.300 -0.108 0.000 0.840 9 V CB 1.328 33.073 31.823 -0.130 0.000 1.036 9 V HN 0.527 nan 8.190 nan 0.000 0.466 10 V N 3.923 123.756 119.914 -0.135 0.000 2.715 10 V HA 0.763 4.881 4.120 -0.003 0.000 0.310 10 V C -2.722 173.299 176.094 -0.122 0.000 1.054 10 V CA -3.068 59.156 62.300 -0.126 0.000 0.928 10 V CB 1.983 33.764 31.823 -0.070 0.000 1.007 10 V HN 0.541 nan 8.190 nan 0.000 0.437 11 P HA 0.156 nan 4.420 nan 0.000 0.268 11 P C 1.108 178.375 177.300 -0.055 0.000 1.205 11 P CA 0.487 63.538 63.100 -0.082 0.000 0.771 11 P CB 0.932 32.596 31.700 -0.060 0.000 0.858 12 S N 1.668 117.339 115.700 -0.049 0.000 2.387 12 S HA -0.218 4.250 4.470 -0.003 0.000 0.230 12 S C 1.707 176.299 174.600 -0.013 0.000 1.035 12 S CA 1.864 60.045 58.200 -0.030 0.000 1.014 12 S CB -1.451 61.730 63.200 -0.031 0.000 0.836 12 S HN 0.556 nan 8.310 nan 0.000 0.466 13 S N 1.231 116.929 115.700 -0.004 0.000 2.558 13 S HA 0.116 4.584 4.470 -0.003 0.000 0.217 13 S C 0.634 175.237 174.600 0.004 0.000 0.975 13 S CA -0.299 57.911 58.200 0.017 0.000 0.912 13 S CB -0.734 62.498 63.200 0.054 0.000 0.776 13 S HN 0.551 nan 8.310 nan 0.000 0.526 14 N N 1.956 120.649 118.700 -0.012 0.000 2.475 14 N HA 0.090 4.828 4.740 -0.003 0.000 0.267 14 N C 0.876 176.371 175.510 -0.025 0.000 1.169 14 N CA 0.502 53.540 53.050 -0.019 0.000 0.947 14 N CB 1.704 40.172 38.487 -0.031 0.000 1.061 14 N HN 0.259 nan 8.380 nan 0.000 0.466 15 V N 0.633 120.531 119.914 -0.027 0.000 3.612 15 V HA 0.136 4.254 4.120 -0.003 0.000 0.268 15 V C 1.736 177.801 176.094 -0.048 0.000 1.365 15 V CA 0.290 62.570 62.300 -0.034 0.000 1.044 15 V CB -0.149 31.658 31.823 -0.026 0.000 0.820 15 V HN 0.512 nan 8.190 nan 0.000 0.444 16 T N 0.787 115.313 114.554 -0.046 0.000 2.812 16 T HA -0.083 4.265 4.350 -0.003 0.000 0.264 16 T C 1.898 176.553 174.700 -0.076 0.000 1.042 16 T CA 1.962 64.028 62.100 -0.056 0.000 1.140 16 T CB 0.138 68.978 68.868 -0.046 0.000 0.870 16 T HN 0.282 nan 8.240 nan 0.000 0.445 17 V N 1.519 121.389 119.914 -0.074 0.000 2.453 17 V HA -0.086 4.032 4.120 -0.003 0.000 0.247 17 V C 2.120 178.129 176.094 -0.141 0.000 1.048 17 V CA 1.696 63.941 62.300 -0.091 0.000 1.049 17 V CB -0.384 31.400 31.823 -0.066 0.000 0.672 17 V HN 0.522 nan 8.190 nan 0.000 0.457 18 E N -0.758 119.366 120.200 -0.127 0.000 2.409 18 E HA -0.116 4.232 4.350 -0.003 0.000 0.198 18 E C 1.923 178.400 176.600 -0.205 0.000 1.024 18 E CA 1.385 57.684 56.400 -0.168 0.000 0.861 18 E CB 0.022 29.663 29.700 -0.099 0.000 0.788 18 E HN 0.617 nan 8.360 nan 0.000 0.521 19 T N 0.240 114.697 114.554 -0.163 0.000 2.988 19 T HA -0.006 4.342 4.350 -0.003 0.000 0.240 19 T C 1.583 176.180 174.700 -0.172 0.000 1.014 19 T CA 0.330 62.342 62.100 -0.148 0.000 1.155 19 T CB 0.042 68.853 68.868 -0.095 0.000 0.872 19 T HN 0.099 nan 8.240 nan 0.000 0.440 20 E N 0.888 120.997 120.200 -0.151 0.000 2.047 20 E HA -0.083 4.266 4.350 -0.003 0.000 0.191 20 E C 2.116 178.608 176.600 -0.179 0.000 0.987 20 E CA 0.981 57.301 56.400 -0.133 0.000 0.799 20 E CB -0.201 29.443 29.700 -0.094 0.000 0.752 20 E HN 0.189 nan 8.360 nan 0.000 0.449 21 M N 0.841 120.293 119.600 -0.246 0.000 2.080 21 M HA -0.089 4.389 4.480 -0.003 0.000 0.260 21 M C -1.199 174.801 176.300 -0.500 0.000 1.068 21 M CA 1.806 56.921 55.300 -0.309 0.000 1.109 21 M CB -0.745 31.683 32.600 -0.286 0.000 1.342 21 M HN -0.065 nan 8.290 nan 0.000 0.405 22 P HA -0.013 nan 4.420 nan 0.000 0.216 22 P C 1.139 178.311 177.300 -0.213 0.000 1.153 22 P CA 2.032 64.729 63.100 -0.672 0.000 0.844 22 P CB -0.332 30.975 31.700 -0.655 0.000 0.787 23 A N -0.340 122.372 122.820 -0.182 0.000 1.883 23 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 23 A C 2.260 179.817 177.584 -0.045 0.000 1.186 23 A CA 1.552 53.539 52.037 -0.083 0.000 0.624 23 A CB -1.721 17.232 19.000 -0.078 0.000 0.822 23 A HN 0.159 nan 8.150 nan 0.000 0.444 24 L N -0.638 120.545 121.223 -0.067 0.000 1.976 24 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 24 L C 2.389 179.262 176.870 0.005 0.000 1.071 24 L CA 1.584 56.406 54.840 -0.030 0.000 0.746 24 L CB -0.220 41.812 42.059 -0.045 0.000 0.890 24 L HN 0.419 nan 8.230 nan 0.000 0.432 25 L N -0.505 120.707 121.223 -0.018 0.000 2.376 25 L HA -0.110 4.228 4.340 -0.003 0.000 0.219 25 L C 2.665 179.658 176.870 0.205 0.000 1.133 25 L CA 0.905 55.743 54.840 -0.003 0.000 0.816 25 L CB -0.476 41.393 42.059 -0.317 0.000 0.933 25 L HN 0.433 nan 8.230 nan 0.000 0.449 26 S N -0.175 115.630 115.700 0.176 0.000 2.469 26 S HA -0.158 4.310 4.470 -0.003 0.000 0.238 26 S C 1.851 176.557 174.600 0.177 0.000 0.998 26 S CA 0.663 58.984 58.200 0.201 0.000 0.957 26 S CB -0.307 62.968 63.200 0.124 0.000 0.764 26 S HN 0.462 nan 8.310 nan 0.000 0.514 27 R N 0.252 120.843 120.500 0.151 0.000 2.317 27 R HA 0.160 4.499 4.340 -0.003 0.000 0.208 27 R C 0.348 176.735 176.300 0.146 0.000 0.914 27 R CA -0.026 56.144 56.100 0.117 0.000 1.060 27 R CB -0.193 30.147 30.300 0.066 0.000 1.015 27 R HN 0.535 nan 8.270 nan 0.000 0.498 28 H N 3.302 122.460 119.070 0.147 0.000 2.929 28 H HA 0.049 4.603 4.556 -0.003 0.000 0.317 28 H C -1.465 173.934 175.328 0.118 0.000 1.031 28 H CA -1.552 54.593 56.048 0.162 0.000 1.466 28 H CB 1.493 31.436 29.762 0.302 0.000 1.482 28 H HN -0.040 nan 8.280 nan 0.000 0.561 29 P HA 0.008 nan 4.420 nan 0.000 0.225 29 P C 0.970 178.381 177.300 0.184 0.000 1.156 29 P CA 1.058 64.218 63.100 0.099 0.000 0.787 29 P CB 0.424 32.119 31.700 -0.008 0.000 0.802 30 G N -1.379 107.664 108.800 0.404 0.000 3.228 30 G HA2 0.504 4.463 3.960 -0.003 0.000 0.245 30 G HA3 0.504 4.463 3.960 -0.003 0.000 0.245 30 G C 0.210 175.149 174.900 0.064 0.000 1.051 30 G CA 0.445 45.686 45.100 0.235 0.000 0.809 30 G HN 0.508 nan 8.290 nan 0.000 0.531 31 A N 0.033 122.834 122.820 -0.032 0.000 2.475 31 A HA 0.809 5.127 4.320 -0.003 0.000 0.301 31 A C -1.172 176.135 177.584 -0.461 0.000 1.059 31 A CA -0.576 51.200 52.037 -0.434 0.000 0.710 31 A CB 1.969 20.459 19.000 -0.850 0.000 1.288 31 A HN 0.104 nan 8.150 nan 0.000 0.408 32 E N 0.215 120.067 120.200 -0.581 0.000 2.227 32 E HA 0.695 5.043 4.350 -0.003 0.000 0.268 32 E C -1.625 174.550 176.600 -0.708 0.000 0.907 32 E CA -0.243 55.901 56.400 -0.427 0.000 0.786 32 E CB 1.764 31.366 29.700 -0.164 0.000 1.191 32 E HN 0.512 nan 8.360 nan 0.000 0.411 33 F N 0.362 120.271 119.950 -0.069 0.000 2.593 33 F HA 0.504 5.029 4.527 -0.003 0.000 0.320 33 F C 0.135 175.792 175.800 -0.238 0.000 1.060 33 F CA -0.850 57.019 58.000 -0.218 0.000 0.940 33 F CB 2.023 40.820 39.000 -0.338 0.000 1.268 33 F HN 0.331 nan 8.300 nan 0.000 0.475 34 S N 0.450 116.016 115.700 -0.223 0.000 2.570 34 S HA 0.837 5.305 4.470 -0.003 0.000 0.286 34 S C -1.481 172.729 174.600 -0.650 0.000 1.099 34 S CA -0.717 57.351 58.200 -0.220 0.000 0.913 34 S CB 1.596 64.810 63.200 0.023 0.000 1.085 34 S HN 0.382 nan 8.310 nan 0.000 0.480 35 F N 1.224 120.925 119.950 -0.416 0.000 2.507 35 F HA 0.519 5.044 4.527 -0.002 0.000 0.325 35 F C 0.308 175.691 175.800 -0.696 0.000 1.116 35 F CA -0.529 57.240 58.000 -0.384 0.000 0.930 35 F CB 1.981 40.881 39.000 -0.167 0.000 1.146 35 F HN 0.603 nan 8.300 nan 0.000 0.447 36 H N 1.475 120.637 119.070 0.153 0.000 2.924 36 H HA 0.417 4.972 4.556 -0.002 0.000 0.333 36 H C -1.138 174.234 175.328 0.074 0.000 0.979 36 H CA -0.692 55.407 56.048 0.085 0.000 1.326 36 H CB 1.988 31.774 29.762 0.041 0.000 1.600 36 H HN 0.454 nan 8.280 nan 0.000 0.520 37 S N 1.717 117.494 115.700 0.128 0.000 2.549 37 S HA 0.384 4.853 4.470 -0.003 0.000 0.297 37 S C 0.353 174.988 174.600 0.058 0.000 1.115 37 S CA -0.580 57.666 58.200 0.076 0.000 1.059 37 S CB 2.481 65.704 63.200 0.038 0.000 1.046 37 S HN 0.643 nan 8.310 nan 0.000 0.506 38 T N 2.010 116.584 114.554 0.034 0.000 2.856 38 T HA 0.528 4.876 4.350 -0.003 0.000 0.283 38 T C -0.867 173.827 174.700 -0.010 0.000 1.008 38 T CA -0.796 61.314 62.100 0.017 0.000 0.997 38 T CB 0.580 69.461 68.868 0.021 0.000 0.992 38 T HN 0.517 nan 8.240 nan 0.000 0.454 39 R N 3.677 124.169 120.500 -0.014 0.000 2.445 39 R HA 0.579 4.917 4.340 -0.003 0.000 0.308 39 R C -0.302 175.976 176.300 -0.036 0.000 0.961 39 R CA -0.667 55.415 56.100 -0.031 0.000 0.862 39 R CB 1.657 31.944 30.300 -0.021 0.000 1.144 39 R HN 0.643 nan 8.270 nan 0.000 0.447 40 M N 1.603 121.168 119.600 -0.058 0.000 2.227 40 M HA 0.506 4.985 4.480 -0.003 0.000 0.335 40 M C -0.233 176.029 176.300 -0.063 0.000 1.053 40 M CA -0.855 54.413 55.300 -0.054 0.000 0.973 40 M CB 1.921 34.483 32.600 -0.064 0.000 1.623 40 M HN 0.113 nan 8.290 nan 0.000 0.434 41 R N 3.799 124.262 120.500 -0.062 0.000 2.489 41 R HA 0.446 4.784 4.340 -0.003 0.000 0.287 41 R C -0.651 175.574 176.300 -0.126 0.000 1.053 41 R CA 0.325 56.371 56.100 -0.089 0.000 1.036 41 R CB 0.833 31.078 30.300 -0.092 0.000 0.966 41 R HN 0.842 nan 8.270 nan 0.000 0.432 42 M N 2.853 122.363 119.600 -0.149 0.000 2.346 42 M HA 0.065 4.544 4.480 -0.003 0.000 0.287 42 M C -1.247 174.978 176.300 -0.125 0.000 1.100 42 M CA -0.407 54.786 55.300 -0.177 0.000 0.950 42 M CB 1.493 34.041 32.600 -0.087 0.000 1.815 42 M HN 0.798 nan 8.290 nan 0.000 0.497 43 H N 0.652 119.720 119.070 -0.003 0.000 3.360 43 H HA 0.507 5.061 4.556 -0.003 0.000 0.262 43 H C -0.740 174.591 175.328 0.005 0.000 1.149 43 H CA -0.142 55.906 56.048 -0.000 0.000 1.181 43 H CB 0.259 30.021 29.762 -0.000 0.000 1.564 43 H HN 0.440 nan 8.280 nan 0.000 0.565 44 T N 1.793 116.506 114.554 0.265 0.000 2.840 44 T HA 0.393 4.742 4.350 -0.003 0.000 0.287 44 T C -0.454 174.295 174.700 0.082 0.000 0.991 44 T CA -0.706 61.497 62.100 0.172 0.000 0.964 44 T CB 2.310 71.295 68.868 0.195 0.000 0.954 44 T HN 0.037 nan 8.240 nan 0.000 0.438 45 V N 4.433 124.389 119.914 0.071 0.000 2.153 45 V HA 0.355 4.473 4.120 -0.003 0.000 0.250 45 V C 0.586 176.694 176.094 0.024 0.000 1.334 45 V CA -0.290 62.037 62.300 0.045 0.000 1.249 45 V CB -1.305 30.573 31.823 0.092 0.000 1.371 45 V HN 1.025 nan 8.190 nan 0.000 0.498 46 S N 3.399 119.105 115.700 0.009 0.000 2.667 46 S HA 0.673 5.142 4.470 -0.003 0.000 0.292 46 S C -2.254 172.335 174.600 -0.018 0.000 1.126 46 S CA -1.616 56.584 58.200 -0.000 0.000 0.881 46 S CB 2.343 65.555 63.200 0.019 0.000 1.132 46 S HN 0.193 nan 8.310 nan 0.000 0.492 47 P HA -0.108 nan 4.420 nan 0.000 0.215 47 P C 1.241 178.533 177.300 -0.012 0.000 1.157 47 P CA 1.402 64.488 63.100 -0.022 0.000 0.874 47 P CB 0.056 31.746 31.700 -0.016 0.000 0.790 48 E N -0.885 119.313 120.200 -0.003 0.000 2.051 48 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 48 E C 2.306 178.903 176.600 -0.005 0.000 0.991 48 E CA 1.297 57.697 56.400 0.000 0.000 0.799 48 E CB -0.902 28.803 29.700 0.008 0.000 0.748 48 E HN 0.224 nan 8.360 nan 0.000 0.449 49 G N 1.482 110.281 108.800 -0.002 0.000 2.476 49 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.218 49 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.218 49 G C 1.472 176.357 174.900 -0.025 0.000 1.164 49 G CA 0.568 45.660 45.100 -0.014 0.000 0.768 49 G HN 0.068 nan 8.290 nan 0.000 0.560 50 L N 1.297 122.507 121.223 -0.021 0.000 2.093 50 L HA 0.104 4.442 4.340 -0.003 0.000 0.208 50 L C 3.261 180.128 176.870 -0.005 0.000 1.085 50 L CA 1.452 56.281 54.840 -0.019 0.000 0.755 50 L CB -1.366 40.673 42.059 -0.034 0.000 0.904 50 L HN 0.324 nan 8.230 nan 0.000 0.435 51 A N -0.494 122.322 122.820 -0.007 0.000 1.873 51 A HA -0.111 4.207 4.320 -0.003 0.000 0.215 51 A C 2.513 180.098 177.584 0.002 0.000 1.186 51 A CA 1.750 53.787 52.037 0.001 0.000 0.616 51 A CB -0.761 18.237 19.000 -0.002 0.000 0.823 51 A HN 0.370 nan 8.150 nan 0.000 0.442 52 A N -0.726 122.089 122.820 -0.009 0.000 1.902 52 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 52 A C 2.288 179.862 177.584 -0.016 0.000 1.181 52 A CA 1.886 53.914 52.037 -0.016 0.000 0.623 52 A CB -0.542 18.440 19.000 -0.031 0.000 0.818 52 A HN 0.603 nan 8.150 nan 0.000 0.443 53 M N -0.300 119.287 119.600 -0.022 0.000 2.067 53 M HA -0.193 4.285 4.480 -0.003 0.000 0.260 53 M C 1.701 178.017 176.300 0.026 0.000 1.069 53 M CA 2.011 57.300 55.300 -0.019 0.000 1.117 53 M CB -0.417 32.162 32.600 -0.035 0.000 1.334 53 M HN 0.397 nan 8.290 nan 0.000 0.407 54 N N 1.002 119.737 118.700 0.058 0.000 2.137 54 N HA -0.128 4.611 4.740 -0.003 0.000 0.190 54 N C 1.590 177.151 175.510 0.085 0.000 1.017 54 N CA 1.666 54.787 53.050 0.119 0.000 0.859 54 N CB -0.549 37.992 38.487 0.091 0.000 1.002 54 N HN 0.493 nan 8.380 nan 0.000 0.428 55 A N 0.582 123.428 122.820 0.043 0.000 2.178 55 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 55 A C 1.712 179.316 177.584 0.033 0.000 1.157 55 A CA 1.029 53.083 52.037 0.030 0.000 0.689 55 A CB -0.091 18.917 19.000 0.014 0.000 0.787 55 A HN 0.197 nan 8.150 nan 0.000 0.465 56 Q N -0.916 118.908 119.800 0.040 0.000 2.320 56 Q HA 0.090 4.428 4.340 -0.003 0.000 0.201 56 Q C 1.683 177.719 176.000 0.060 0.000 0.910 56 Q CA 0.059 55.882 55.803 0.034 0.000 0.946 56 Q CB -0.015 28.730 28.738 0.012 0.000 1.062 56 Q HN 0.783 nan 8.270 nan 0.000 0.503 57 R N 1.396 121.956 120.500 0.100 0.000 2.083 57 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 57 R C 1.520 177.877 176.300 0.095 0.000 1.137 57 R CA 1.533 57.725 56.100 0.153 0.000 0.951 57 R CB 0.251 30.654 30.300 0.173 0.000 0.851 57 R HN 0.288 nan 8.270 nan 0.000 0.434 58 E N -0.206 120.029 120.200 0.059 0.000 2.051 58 E HA -0.248 4.100 4.350 -0.003 0.000 0.192 58 E C 2.163 178.785 176.600 0.036 0.000 0.991 58 E CA 1.084 57.508 56.400 0.040 0.000 0.799 58 E CB -0.202 29.514 29.700 0.026 0.000 0.748 58 E HN 0.302 nan 8.360 nan 0.000 0.449 59 R N 0.766 121.285 120.500 0.032 0.000 2.081 59 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 59 R C 2.263 178.580 176.300 0.028 0.000 1.131 59 R CA 1.573 57.688 56.100 0.025 0.000 0.960 59 R CB -0.381 29.930 30.300 0.018 0.000 0.856 59 R HN 0.233 nan 8.270 nan 0.000 0.436 60 C N 0.005 119.327 119.300 0.037 0.000 2.429 60 C HA -0.036 4.422 4.460 -0.003 0.000 0.277 60 C C 2.716 177.734 174.990 0.046 0.000 1.262 60 C CA 0.517 59.557 59.018 0.037 0.000 1.733 60 C CB -0.615 27.146 27.740 0.036 0.000 2.010 60 C HN 0.366 nan 8.230 nan 0.000 0.483 61 V N 0.939 120.889 119.914 0.059 0.000 2.295 61 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 61 V C 2.344 178.459 176.094 0.035 0.000 1.049 61 V CA 1.896 64.229 62.300 0.055 0.000 1.024 61 V CB -0.676 31.183 31.823 0.060 0.000 0.648 61 V HN 0.541 nan 8.190 nan 0.000 0.447 62 L N -0.406 120.834 121.223 0.029 0.000 2.042 62 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 62 L C 2.589 179.468 176.870 0.016 0.000 1.076 62 L CA 1.847 56.698 54.840 0.019 0.000 0.749 62 L CB -0.542 41.527 42.059 0.016 0.000 0.893 62 L HN 0.387 nan 8.230 nan 0.000 0.432 63 E N -0.372 119.839 120.200 0.020 0.000 2.051 63 E HA -0.252 4.096 4.350 -0.003 0.000 0.192 63 E C 2.087 178.698 176.600 0.018 0.000 0.991 63 E CA 1.255 57.666 56.400 0.018 0.000 0.799 63 E CB -0.066 29.647 29.700 0.020 0.000 0.748 63 E HN 0.296 nan 8.360 nan 0.000 0.449 64 I N 0.724 121.309 120.570 0.026 0.000 2.500 64 I HA -0.094 4.075 4.170 -0.003 0.000 0.252 64 I C 2.010 178.133 176.117 0.010 0.000 1.142 64 I CA 0.807 62.124 61.300 0.028 0.000 1.451 64 I CB -0.270 37.758 38.000 0.047 0.000 1.093 64 I HN -0.007 nan 8.210 nan 0.000 0.430 65 A N -0.203 122.624 122.820 0.011 0.000 2.019 65 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 65 A C 1.908 179.484 177.584 -0.013 0.000 1.164 65 A CA 1.919 53.956 52.037 0.001 0.000 0.644 65 A CB -0.808 18.197 19.000 0.008 0.000 0.805 65 A HN 0.435 nan 8.150 nan 0.000 0.449 66 D N 0.070 120.463 120.400 -0.012 0.000 2.221 66 D HA -0.044 4.595 4.640 -0.003 0.000 0.204 66 D C 1.860 178.135 176.300 -0.042 0.000 0.982 66 D CA 1.313 55.300 54.000 -0.020 0.000 0.857 66 D CB -0.216 40.577 40.800 -0.012 0.000 0.934 66 D HN 0.475 nan 8.370 nan 0.000 0.475 67 A N 0.121 122.904 122.820 -0.061 0.000 2.238 67 A HA 0.424 4.743 4.320 -0.003 0.000 0.208 67 A C 1.284 178.783 177.584 -0.142 0.000 1.177 67 A CA 0.855 52.816 52.037 -0.126 0.000 0.804 67 A CB -0.219 18.671 19.000 -0.184 0.000 0.823 67 A HN 0.202 nan 8.150 nan 0.000 0.482 68 A N -0.228 122.542 122.820 -0.084 0.000 2.640 68 A HA -0.096 4.222 4.320 -0.003 0.000 0.300 68 A C -1.544 175.993 177.584 -0.078 0.000 1.499 68 A CA 0.518 52.514 52.037 -0.068 0.000 0.759 68 A CB -2.084 16.879 19.000 -0.062 0.000 1.048 68 A HN 0.520 nan 8.150 nan 0.000 0.450 69 P HA 0.205 nan 4.420 nan 0.000 0.272 69 P C 0.759 178.048 177.300 -0.018 0.000 1.223 69 P CA -0.082 62.992 63.100 -0.044 0.000 0.784 69 P CB 0.595 32.295 31.700 -0.001 0.000 0.923 70 E N -0.115 120.078 120.200 -0.011 0.000 2.152 70 E HA 0.022 4.370 4.350 -0.003 0.000 0.192 70 E C 0.109 176.717 176.600 0.013 0.000 0.983 70 E CA 0.874 57.272 56.400 -0.003 0.000 0.818 70 E CB 0.168 29.864 29.700 -0.006 0.000 0.758 70 E HN 0.268 nan 8.360 nan 0.000 0.467 71 V N 0.958 120.887 119.914 0.024 0.000 2.971 71 V HA 0.390 4.509 4.120 -0.003 0.000 0.309 71 V C -0.641 175.483 176.094 0.049 0.000 1.130 71 V CA -0.817 61.505 62.300 0.037 0.000 0.964 71 V CB 2.204 34.051 31.823 0.041 0.000 1.029 71 V HN -0.007 nan 8.190 nan 0.000 0.427 72 I N 3.831 124.436 120.570 0.060 0.000 2.406 72 I HA 0.483 4.651 4.170 -0.003 0.000 0.290 72 I C -0.980 175.193 176.117 0.093 0.000 0.999 72 I CA -0.651 60.694 61.300 0.077 0.000 1.124 72 I CB 1.912 39.958 38.000 0.078 0.000 1.289 72 I HN 0.445 nan 8.210 nan 0.000 0.441 73 L N 7.474 128.755 121.223 0.096 0.000 2.272 73 L HA 0.358 4.697 4.340 -0.003 0.000 0.289 73 L C -1.015 175.927 176.870 0.119 0.000 1.032 73 L CA -0.278 54.624 54.840 0.103 0.000 0.810 73 L CB 0.703 42.810 42.059 0.080 0.000 1.205 73 L HN 0.418 nan 8.230 nan 0.000 0.422 74 Y N 4.885 125.199 120.300 0.023 0.000 2.585 74 Y HA 0.359 4.907 4.550 -0.003 0.000 0.354 74 Y C 1.148 177.050 175.900 0.003 0.000 1.024 74 Y CA 0.410 58.518 58.100 0.013 0.000 1.321 74 Y CB 1.161 39.628 38.460 0.011 0.000 1.151 74 Y HN 0.844 nan 8.280 nan 0.000 0.525 75 A N 3.977 126.706 122.820 -0.151 0.000 1.929 75 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 75 A C 1.048 178.599 177.584 -0.054 0.000 1.176 75 A CA 0.647 52.639 52.037 -0.076 0.000 0.628 75 A CB -0.615 18.329 19.000 -0.092 0.000 0.816 75 A HN 0.685 nan 8.150 nan 0.000 0.444 76 C N 2.038 121.274 119.300 -0.106 0.000 2.442 76 C HA 0.380 4.839 4.460 -0.003 0.000 0.362 76 C C 1.950 176.956 174.990 0.028 0.000 1.242 76 C CA -0.532 58.466 59.018 -0.034 0.000 1.741 76 C CB -0.946 26.758 27.740 -0.061 0.000 2.378 76 C HN 0.607 nan 8.230 nan 0.000 0.549 77 L N 6.954 128.186 121.223 0.015 0.000 1.994 77 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 77 L C 2.241 179.052 176.870 -0.097 0.000 1.071 77 L CA 2.341 57.165 54.840 -0.026 0.000 0.745 77 L CB -1.492 40.568 42.059 0.001 0.000 0.892 77 L HN 0.592 nan 8.230 nan 0.000 0.431 78 V N 0.582 120.422 119.914 -0.122 0.000 2.515 78 V HA -0.146 3.973 4.120 -0.003 0.000 0.250 78 V C 2.861 178.836 176.094 -0.197 0.000 1.058 78 V CA 1.466 63.586 62.300 -0.301 0.000 1.064 78 V CB -0.605 30.773 31.823 -0.742 0.000 0.675 78 V HN 0.635 nan 8.190 nan 0.000 0.461 79 A N -0.702 122.066 122.820 -0.088 0.000 1.986 79 A HA -0.161 4.158 4.320 -0.003 0.000 0.220 79 A C 2.268 179.858 177.584 0.010 0.000 1.171 79 A CA 2.366 54.401 52.037 -0.002 0.000 0.640 79 A CB -0.487 18.574 19.000 0.101 0.000 0.811 79 A HN 0.458 nan 8.150 nan 0.000 0.451 80 V N -0.921 118.977 119.914 -0.026 0.000 2.575 80 V HA -0.098 4.020 4.120 -0.003 0.000 0.242 80 V C 2.456 178.448 176.094 -0.171 0.000 1.045 80 V CA 1.521 63.775 62.300 -0.076 0.000 1.065 80 V CB -0.435 31.346 31.823 -0.069 0.000 0.717 80 V HN 0.534 nan 8.190 nan 0.000 0.467 81 M N -0.584 118.820 119.600 -0.327 0.000 2.319 81 M HA -0.087 4.391 4.480 -0.003 0.000 0.265 81 M C 2.261 178.488 176.300 -0.123 0.000 1.068 81 M CA 1.105 56.124 55.300 -0.468 0.000 1.118 81 M CB -0.324 31.920 32.600 -0.593 0.000 1.395 81 M HN 0.301 nan 8.290 nan 0.000 0.435 82 V N 0.635 120.476 119.914 -0.122 0.000 2.688 82 V HA -0.173 3.946 4.120 -0.003 0.000 0.256 82 V C 2.079 178.171 176.094 -0.004 0.000 1.084 82 V CA 2.213 64.471 62.300 -0.070 0.000 1.103 82 V CB -0.813 30.954 31.823 -0.094 0.000 0.688 82 V HN 0.580 nan 8.190 nan 0.000 0.480 83 G N -1.034 107.779 108.800 0.021 0.000 2.598 83 G HA2 0.369 4.327 3.960 -0.003 0.000 0.215 83 G HA3 0.369 4.327 3.960 -0.003 0.000 0.215 83 G C 0.868 175.828 174.900 0.099 0.000 1.131 83 G CA 0.705 45.837 45.100 0.052 0.000 0.785 83 G HN 1.401 nan 8.290 nan 0.000 0.539 84 G N -0.683 108.223 108.800 0.177 0.000 2.712 84 G HA2 -0.031 3.928 3.960 -0.003 0.000 0.683 84 G HA3 -0.031 3.928 3.960 -0.003 0.000 0.683 84 G C -2.875 172.130 174.900 0.174 0.000 1.320 84 G CA -0.679 44.526 45.100 0.175 0.000 0.847 84 G HN 0.200 nan 8.290 nan 0.000 0.553 85 P HA 0.313 nan 4.420 nan 0.000 0.261 85 P C 1.148 178.356 177.300 -0.153 0.000 1.173 85 P CA 2.427 65.338 63.100 -0.315 0.000 0.760 85 P CB 0.426 32.006 31.700 -0.199 0.000 0.783 86 G N 2.843 111.531 108.800 -0.186 0.000 2.176 86 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.253 86 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.253 86 G C 1.176 176.139 174.900 0.105 0.000 0.979 86 G CA 0.508 45.627 45.100 0.031 0.000 0.641 86 G HN 0.512 nan 8.290 nan 0.000 0.530 87 E N 0.999 121.349 120.200 0.249 0.000 2.118 87 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 87 E C 2.202 178.866 176.600 0.108 0.000 0.992 87 E CA 2.072 58.584 56.400 0.188 0.000 0.804 87 E CB -0.407 29.422 29.700 0.215 0.000 0.741 87 E HN 0.834 nan 8.360 nan 0.000 0.458 88 H N -1.202 117.937 119.070 0.115 0.000 2.421 88 H HA -0.113 4.442 4.556 -0.003 0.000 0.298 88 H C 1.503 176.766 175.328 -0.108 0.000 1.087 88 H CA 1.636 57.653 56.048 -0.052 0.000 1.330 88 H CB -0.493 29.224 29.762 -0.075 0.000 1.388 88 H HN 0.356 nan 8.280 nan 0.000 0.526 89 H N 1.414 120.195 119.070 -0.481 0.000 2.357 89 H HA 0.005 4.560 4.556 -0.003 0.000 0.301 89 H C 2.483 177.733 175.328 -0.130 0.000 1.082 89 H CA 1.135 57.009 56.048 -0.290 0.000 1.342 89 H CB 0.043 29.630 29.762 -0.293 0.000 1.389 89 H HN 0.377 nan 8.280 nan 0.000 0.511 90 R N 0.168 120.676 120.500 0.012 0.000 2.073 90 R HA -0.084 4.255 4.340 -0.003 0.000 0.234 90 R C 2.581 178.856 176.300 -0.042 0.000 1.134 90 R CA 1.159 57.254 56.100 -0.009 0.000 0.952 90 R CB -0.267 30.029 30.300 -0.007 0.000 0.850 90 R HN 0.044 nan 8.270 nan 0.000 0.433 91 V N 1.263 121.131 119.914 -0.076 0.000 2.261 91 V HA -0.236 3.883 4.120 -0.003 0.000 0.246 91 V C 1.990 178.011 176.094 -0.121 0.000 1.047 91 V CA 1.880 64.087 62.300 -0.155 0.000 1.015 91 V CB -0.395 31.261 31.823 -0.278 0.000 0.642 91 V HN 0.362 nan 8.190 nan 0.000 0.446 92 E N -0.168 119.991 120.200 -0.067 0.000 2.077 92 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 92 E C 2.398 178.997 176.600 -0.002 0.000 0.989 92 E CA 1.499 57.888 56.400 -0.018 0.000 0.800 92 E CB -0.285 29.432 29.700 0.029 0.000 0.746 92 E HN 0.523 nan 8.360 nan 0.000 0.452 93 S N 0.492 116.193 115.700 0.002 0.000 2.356 93 S HA -0.187 4.281 4.470 -0.003 0.000 0.223 93 S C 2.129 176.725 174.600 -0.006 0.000 1.032 93 S CA 1.248 59.451 58.200 0.005 0.000 1.005 93 S CB -0.181 63.023 63.200 0.007 0.000 0.867 93 S HN 0.332 nan 8.310 nan 0.000 0.449 94 A N 0.661 123.468 122.820 -0.021 0.000 1.933 94 A HA 0.007 4.325 4.320 -0.003 0.000 0.218 94 A C 2.328 179.903 177.584 -0.016 0.000 1.175 94 A CA 1.772 53.795 52.037 -0.023 0.000 0.628 94 A CB -0.920 18.058 19.000 -0.038 0.000 0.814 94 A HN 0.479 nan 8.150 nan 0.000 0.444 95 V N -0.263 119.639 119.914 -0.020 0.000 2.358 95 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 95 V C 3.035 179.137 176.094 0.013 0.000 1.047 95 V CA 1.756 64.057 62.300 0.002 0.000 1.035 95 V CB -1.236 30.592 31.823 0.009 0.000 0.658 95 V HN 0.598 nan 8.190 nan 0.000 0.452 96 A N -0.255 122.572 122.820 0.012 0.000 1.908 96 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 96 A C 2.187 179.778 177.584 0.011 0.000 1.181 96 A CA 1.948 53.994 52.037 0.016 0.000 0.627 96 A CB -0.439 18.572 19.000 0.019 0.000 0.818 96 A HN 0.631 nan 8.150 nan 0.000 0.445 97 E N -0.938 119.267 120.200 0.007 0.000 2.072 97 E HA -0.218 4.130 4.350 -0.003 0.000 0.191 97 E C 2.265 178.869 176.600 0.005 0.000 0.985 97 E CA 1.136 57.538 56.400 0.004 0.000 0.801 97 E CB -0.163 29.537 29.700 0.001 0.000 0.750 97 E HN 0.792 nan 8.360 nan 0.000 0.452 98 Q N 0.823 120.627 119.800 0.007 0.000 2.084 98 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 98 Q C 2.312 178.318 176.000 0.011 0.000 0.978 98 Q CA 0.919 56.727 55.803 0.009 0.000 0.844 98 Q CB 0.024 28.770 28.738 0.013 0.000 0.898 98 Q HN 0.275 nan 8.270 nan 0.000 0.426 99 L N 0.146 121.377 121.223 0.014 0.000 2.012 99 L HA -0.215 4.124 4.340 -0.003 0.000 0.210 99 L C 2.585 179.461 176.870 0.009 0.000 1.073 99 L CA 1.180 56.028 54.840 0.013 0.000 0.748 99 L CB -0.641 41.428 42.059 0.017 0.000 0.891 99 L HN 0.296 nan 8.230 nan 0.000 0.431 100 A N 0.116 122.941 122.820 0.008 0.000 1.908 100 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 100 A C 2.432 180.018 177.584 0.004 0.000 1.181 100 A CA 2.410 54.450 52.037 0.005 0.000 0.627 100 A CB -1.039 17.964 19.000 0.005 0.000 0.818 100 A HN 0.560 nan 8.150 nan 0.000 0.445 101 T N -2.855 111.701 114.554 0.004 0.000 2.821 101 T HA 0.040 4.388 4.350 -0.003 0.000 0.267 101 T C 1.675 176.377 174.700 0.003 0.000 1.046 101 T CA 1.443 63.545 62.100 0.003 0.000 1.139 101 T CB -0.709 68.161 68.868 0.003 0.000 0.871 101 T HN 0.456 nan 8.240 nan 0.000 0.454 102 G N 0.424 109.226 108.800 0.004 0.000 3.088 102 G HA2 0.421 4.380 3.960 -0.003 0.000 0.212 102 G HA3 0.421 4.380 3.960 -0.003 0.000 0.212 102 G C 1.065 175.965 174.900 0.001 0.000 1.173 102 G CA -0.091 45.011 45.100 0.003 0.000 0.779 102 G HN 1.215 nan 8.290 nan 0.000 0.540 103 G N -0.442 108.358 108.800 0.001 0.000 2.272 103 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.280 103 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.280 103 G C 0.226 175.125 174.900 -0.002 0.000 1.067 103 G CA 0.506 45.606 45.100 -0.001 0.000 0.902 103 G HN 1.056 nan 8.290 nan 0.000 0.500 104 S N -0.876 114.824 115.700 0.000 0.000 2.509 104 S HA 0.610 5.078 4.470 -0.003 0.000 0.297 104 S C 1.139 175.740 174.600 0.002 0.000 1.118 104 S CA -0.339 57.861 58.200 -0.001 0.000 1.074 104 S CB 1.234 64.435 63.200 0.002 0.000 1.038 104 S HN 0.277 nan 8.310 nan 0.000 0.498 105 Q N 2.276 122.076 119.800 -0.001 0.000 2.360 105 Q HA 0.271 4.609 4.340 -0.003 0.000 0.202 105 Q C 0.780 176.782 176.000 0.005 0.000 0.915 105 Q CA 0.058 55.861 55.803 0.001 0.000 0.943 105 Q CB -0.230 28.506 28.738 -0.003 0.000 1.064 105 Q HN 0.748 nan 8.270 nan 0.000 0.511 106 A N 1.699 124.522 122.820 0.006 0.000 2.565 106 A HA 0.196 4.514 4.320 -0.003 0.000 0.237 106 A C 0.192 177.788 177.584 0.020 0.000 1.053 106 A CA -0.038 52.006 52.037 0.012 0.000 0.755 106 A CB -0.002 19.006 19.000 0.014 0.000 0.980 106 A HN 0.323 nan 8.150 nan 0.000 0.506 107 L N 2.129 123.367 121.223 0.024 0.000 2.418 107 L HA 0.433 4.772 4.340 -0.003 0.000 0.265 107 L C -0.252 176.643 176.870 0.042 0.000 1.143 107 L CA -0.594 54.265 54.840 0.032 0.000 0.809 107 L CB 0.975 43.052 42.059 0.031 0.000 1.124 107 L HN 0.425 nan 8.230 nan 0.000 0.456 108 V N 2.404 122.347 119.914 0.049 0.000 2.487 108 V HA 0.591 4.710 4.120 -0.003 0.000 0.298 108 V C -0.110 176.026 176.094 0.069 0.000 1.028 108 V CA -0.804 61.533 62.300 0.061 0.000 0.860 108 V CB 1.609 33.464 31.823 0.054 0.000 0.991 108 V HN 0.659 nan 8.190 nan 0.000 0.427 109 R N 2.201 122.749 120.500 0.081 0.000 2.888 109 R HA 0.840 5.178 4.340 -0.003 0.000 0.264 109 R C -0.570 175.792 176.300 0.104 0.000 1.045 109 R CA -0.669 55.482 56.100 0.084 0.000 0.962 109 R CB 2.286 32.630 30.300 0.073 0.000 1.210 109 R HN 0.871 nan 8.270 nan 0.000 0.479 110 S N -1.651 114.103 115.700 0.089 0.000 2.569 110 S HA 0.317 4.786 4.470 -0.003 0.000 0.280 110 S C 0.410 175.038 174.600 0.047 0.000 1.111 110 S CA -0.687 57.578 58.200 0.108 0.000 0.887 110 S CB 1.987 65.246 63.200 0.098 0.000 1.095 110 S HN 0.381 nan 8.310 nan 0.000 0.476 111 S N 1.161 116.890 115.700 0.050 0.000 2.382 111 S HA -0.058 4.410 4.470 -0.003 0.000 0.228 111 S C 2.204 176.771 174.600 -0.056 0.000 1.027 111 S CA 1.361 59.562 58.200 0.003 0.000 0.991 111 S CB -0.865 62.339 63.200 0.007 0.000 0.823 111 S HN 0.954 nan 8.310 nan 0.000 0.469 112 A N 1.584 124.351 122.820 -0.088 0.000 1.877 112 A HA 0.026 4.344 4.320 -0.003 0.000 0.216 112 A C 2.357 179.754 177.584 -0.312 0.000 1.186 112 A CA 1.814 53.726 52.037 -0.209 0.000 0.620 112 A CB -1.475 17.359 19.000 -0.277 0.000 0.822 112 A HN 0.521 nan 8.150 nan 0.000 0.443 113 G N -0.718 107.855 108.800 -0.378 0.000 2.418 113 G HA2 0.030 3.988 3.960 -0.003 0.000 0.217 113 G HA3 0.030 3.988 3.960 -0.003 0.000 0.217 113 G C 1.721 176.494 174.900 -0.211 0.000 1.158 113 G CA 1.412 46.164 45.100 -0.580 0.000 0.771 113 G HN 0.822 nan 8.290 nan 0.000 0.545 114 A N 0.324 123.094 122.820 -0.083 0.000 1.933 114 A HA 0.083 4.402 4.320 -0.003 0.000 0.218 114 A C 2.325 179.899 177.584 -0.017 0.000 1.175 114 A CA 1.587 53.627 52.037 0.005 0.000 0.628 114 A CB -0.365 18.655 19.000 0.034 0.000 0.814 114 A HN 0.421 nan 8.150 nan 0.000 0.444 115 L N -0.086 121.096 121.223 -0.068 0.000 2.056 115 L HA -0.091 4.247 4.340 -0.003 0.000 0.207 115 L C 2.353 179.162 176.870 -0.101 0.000 1.078 115 L CA 1.780 56.564 54.840 -0.094 0.000 0.749 115 L CB -0.428 41.566 42.059 -0.109 0.000 0.901 115 L HN 0.154 nan 8.230 nan 0.000 0.433 116 V N -0.306 119.581 119.914 -0.044 0.000 2.343 116 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 116 V C 2.551 178.725 176.094 0.134 0.000 1.051 116 V CA 1.971 64.341 62.300 0.116 0.000 1.036 116 V CB -0.705 31.223 31.823 0.174 0.000 0.654 116 V HN 0.585 nan 8.190 nan 0.000 0.451 117 E N 0.471 120.715 120.200 0.072 0.000 2.051 117 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 117 E C 2.294 178.897 176.600 0.005 0.000 0.991 117 E CA 1.502 57.965 56.400 0.105 0.000 0.799 117 E CB -0.462 29.331 29.700 0.156 0.000 0.748 117 E HN 0.570 nan 8.360 nan 0.000 0.449 118 G N 1.127 109.865 108.800 -0.105 0.000 2.418 118 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.217 118 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.217 118 G C 1.602 176.360 174.900 -0.237 0.000 1.158 118 G CA 0.620 45.521 45.100 -0.332 0.000 0.771 118 G HN 0.192 nan 8.290 nan 0.000 0.545 119 L N -0.081 121.050 121.223 -0.154 0.000 2.012 119 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 119 L C 3.235 180.144 176.870 0.064 0.000 1.073 119 L CA 1.150 55.907 54.840 -0.140 0.000 0.748 119 L CB -0.323 41.443 42.059 -0.487 0.000 0.891 119 L HN 0.136 nan 8.230 nan 0.000 0.431 120 R N -0.117 120.495 120.500 0.186 0.000 2.096 120 R HA -0.133 4.206 4.340 -0.003 0.000 0.235 120 R C 2.301 178.643 176.300 0.069 0.000 1.127 120 R CA 1.356 57.565 56.100 0.182 0.000 0.968 120 R CB -0.617 29.789 30.300 0.177 0.000 0.861 120 R HN 0.374 nan 8.270 nan 0.000 0.440 121 A N 1.084 123.894 122.820 -0.016 0.000 1.972 121 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 121 A C 1.909 179.458 177.584 -0.059 0.000 1.169 121 A CA 1.098 53.094 52.037 -0.068 0.000 0.635 121 A CB -0.220 18.584 19.000 -0.326 0.000 0.810 121 A HN 0.090 nan 8.150 nan 0.000 0.446 122 L N -0.336 120.845 121.223 -0.071 0.000 2.610 122 L HA 0.040 4.378 4.340 -0.003 0.000 0.232 122 L C 0.484 177.359 176.870 0.009 0.000 1.149 122 L CA 0.880 55.696 54.840 -0.040 0.000 0.872 122 L CB -0.952 41.070 42.059 -0.061 0.000 0.992 122 L HN 0.450 nan 8.230 nan 0.000 0.447 123 D N -0.370 120.053 120.400 0.037 0.000 2.882 123 D HA -0.207 4.432 4.640 -0.003 0.000 0.229 123 D C 0.589 176.938 176.300 0.083 0.000 1.167 123 D CA 0.847 54.885 54.000 0.062 0.000 0.759 123 D CB -0.261 40.565 40.800 0.043 0.000 1.088 123 D HN 0.367 nan 8.370 nan 0.000 0.425 124 A N 0.186 123.065 122.820 0.098 0.000 2.488 124 A HA 0.204 4.522 4.320 -0.003 0.000 0.249 124 A C 1.176 178.898 177.584 0.230 0.000 1.083 124 A CA 0.553 52.655 52.037 0.109 0.000 0.768 124 A CB 1.152 20.171 19.000 0.032 0.000 1.017 124 A HN 0.219 nan 8.150 nan 0.000 0.496 125 Q N 1.761 121.665 119.800 0.174 0.000 2.548 125 Q HA 0.158 4.496 4.340 -0.003 0.000 0.230 125 Q C 0.371 176.491 176.000 0.200 0.000 0.899 125 Q CA 1.102 57.025 55.803 0.200 0.000 0.936 125 Q CB 0.309 29.104 28.738 0.096 0.000 1.114 125 Q HN 0.741 nan 8.270 nan 0.000 0.606 126 R N 0.230 120.799 120.500 0.115 0.000 2.229 126 R HA 0.600 4.939 4.340 -0.003 0.000 0.328 126 R C -1.316 175.013 176.300 0.049 0.000 1.009 126 R CA -0.375 55.775 56.100 0.084 0.000 0.864 126 R CB 1.789 32.121 30.300 0.053 0.000 1.085 126 R HN -0.012 nan 8.270 nan 0.000 0.453 127 V N 1.931 121.869 119.914 0.041 0.000 2.709 127 V HA 0.692 4.810 4.120 -0.003 0.000 0.308 127 V C -0.451 175.642 176.094 -0.001 0.000 1.062 127 V CA -0.997 61.292 62.300 -0.018 0.000 0.901 127 V CB 1.955 33.722 31.823 -0.093 0.000 1.003 127 V HN 0.884 nan 8.190 nan 0.000 0.425 128 A N 4.942 127.744 122.820 -0.031 0.000 2.340 128 A HA 0.982 5.301 4.320 -0.003 0.000 0.331 128 A C -1.046 176.529 177.584 -0.016 0.000 1.140 128 A CA -0.589 51.441 52.037 -0.012 0.000 0.801 128 A CB 1.125 20.085 19.000 -0.067 0.000 1.234 128 A HN 0.793 nan 8.150 nan 0.000 0.469 129 L N 1.680 122.934 121.223 0.053 0.000 2.362 129 L HA 0.671 5.009 4.340 -0.003 0.000 0.271 129 L C -0.923 175.981 176.870 0.057 0.000 1.002 129 L CA -1.019 53.847 54.840 0.043 0.000 0.818 129 L CB 2.059 44.161 42.059 0.072 0.000 1.298 129 L HN 0.401 nan 8.230 nan 0.000 0.420 130 V N 0.770 120.682 119.914 -0.003 0.000 2.495 130 V HA 0.743 4.861 4.120 -0.003 0.000 0.298 130 V C 0.004 176.054 176.094 -0.074 0.000 1.031 130 V CA -0.383 61.909 62.300 -0.013 0.000 0.871 130 V CB 1.932 33.734 31.823 -0.034 0.000 0.988 130 V HN 0.931 nan 8.190 nan 0.000 0.432 131 T N 1.810 116.303 114.554 -0.101 0.000 2.900 131 T HA 0.543 4.891 4.350 -0.003 0.000 0.303 131 T C -2.492 172.021 174.700 -0.312 0.000 1.142 131 T CA -1.791 60.113 62.100 -0.325 0.000 1.007 131 T CB 2.777 71.415 68.868 -0.383 0.000 1.156 131 T HN 0.411 nan 8.240 nan 0.000 0.490 132 P HA 0.118 nan 4.420 nan 0.000 0.245 132 P C -0.128 177.099 177.300 -0.121 0.000 1.206 132 P CA 0.021 62.973 63.100 -0.246 0.000 0.781 132 P CB -0.157 31.418 31.700 -0.209 0.000 0.994 133 Y N 0.169 120.481 120.300 0.019 0.000 2.426 133 Y HA 0.110 4.658 4.550 -0.002 0.000 0.344 133 Y C 1.821 177.740 175.900 0.032 0.000 1.256 133 Y CA -0.879 57.227 58.100 0.011 0.000 1.451 133 Y CB -0.485 37.964 38.460 -0.018 0.000 1.342 133 Y HN -0.158 nan 8.280 nan 0.000 0.600 134 M N 1.554 121.279 119.600 0.208 0.000 2.252 134 M HA -0.000 4.478 4.480 -0.003 0.000 0.329 134 M C 1.505 177.890 176.300 0.142 0.000 1.101 134 M CA 0.431 55.813 55.300 0.136 0.000 1.117 134 M CB 0.014 32.667 32.600 0.088 0.000 1.563 134 M HN 0.747 nan 8.290 nan 0.000 0.445 135 R N 2.036 122.624 120.500 0.146 0.000 2.162 135 R HA -0.218 4.120 4.340 -0.003 0.000 0.245 135 R C -0.703 175.640 176.300 0.071 0.000 1.129 135 R CA 2.127 58.331 56.100 0.173 0.000 0.940 135 R CB -1.740 28.674 30.300 0.192 0.000 0.875 135 R HN 0.566 nan 8.270 nan 0.000 0.437 136 P HA -0.142 nan 4.420 nan 0.000 0.216 136 P C 1.214 178.482 177.300 -0.053 0.000 1.150 136 P CA 1.283 64.383 63.100 0.001 0.000 0.837 136 P CB -0.051 31.654 31.700 0.008 0.000 0.786 137 L N -1.258 119.931 121.223 -0.055 0.000 2.109 137 L HA -0.091 4.248 4.340 -0.003 0.000 0.207 137 L C 2.481 179.257 176.870 -0.156 0.000 1.086 137 L CA 1.294 56.047 54.840 -0.145 0.000 0.760 137 L CB -1.096 40.837 42.059 -0.211 0.000 0.910 137 L HN -0.051 nan 8.230 nan 0.000 0.437 138 A N 0.178 122.969 122.820 -0.050 0.000 1.908 138 A HA -0.235 4.084 4.320 -0.003 0.000 0.218 138 A C 2.125 179.433 177.584 -0.460 0.000 1.181 138 A CA 1.733 53.678 52.037 -0.152 0.000 0.627 138 A CB -0.420 18.469 19.000 -0.186 0.000 0.818 138 A HN 0.457 nan 8.150 nan 0.000 0.445 139 E N -0.338 119.613 120.200 -0.416 0.000 2.150 139 E HA -0.156 4.193 4.350 -0.003 0.000 0.193 139 E C 1.909 178.386 176.600 -0.205 0.000 0.985 139 E CA 0.926 57.108 56.400 -0.364 0.000 0.814 139 E CB -0.052 29.549 29.700 -0.165 0.000 0.752 139 E HN 0.368 nan 8.360 nan 0.000 0.466 140 K N 0.562 120.874 120.400 -0.147 0.000 2.057 140 K HA -0.103 4.216 4.320 -0.003 0.000 0.207 140 K C 2.221 178.792 176.600 -0.048 0.000 1.049 140 K CA 0.763 57.003 56.287 -0.078 0.000 0.931 140 K CB -0.506 31.940 32.500 -0.090 0.000 0.714 140 K HN 0.069 nan 8.250 nan 0.000 0.440 141 V N 1.234 121.080 119.914 -0.113 0.000 2.343 141 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 141 V C 2.526 178.598 176.094 -0.036 0.000 1.051 141 V CA 1.281 63.539 62.300 -0.070 0.000 1.036 141 V CB -0.360 31.428 31.823 -0.058 0.000 0.654 141 V HN -0.027 nan 8.190 nan 0.000 0.451 142 V N 0.377 120.191 119.914 -0.166 0.000 2.287 142 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 142 V C 2.696 178.779 176.094 -0.020 0.000 1.053 142 V CA 2.197 64.402 62.300 -0.158 0.000 1.027 142 V CB -1.140 30.451 31.823 -0.387 0.000 0.646 142 V HN 0.571 nan 8.190 nan 0.000 0.447 143 A N -1.461 121.349 122.820 -0.016 0.000 1.930 143 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 143 A C 2.145 179.774 177.584 0.074 0.000 1.175 143 A CA 1.895 53.948 52.037 0.027 0.000 0.627 143 A CB -0.724 18.284 19.000 0.012 0.000 0.815 143 A HN 0.642 nan 8.150 nan 0.000 0.443 144 Y N -0.339 119.957 120.300 -0.006 0.000 2.200 144 Y HA -0.146 4.403 4.550 -0.003 0.000 0.290 144 Y C 1.976 177.924 175.900 0.079 0.000 1.137 144 Y CA 1.458 59.576 58.100 0.030 0.000 1.163 144 Y CB -0.032 38.437 38.460 0.015 0.000 0.988 144 Y HN 0.219 nan 8.280 nan 0.000 0.518 145 L N 0.638 122.045 121.223 0.307 0.000 2.093 145 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 145 L C 2.164 179.206 176.870 0.287 0.000 1.085 145 L CA 1.620 56.661 54.840 0.336 0.000 0.755 145 L CB -1.141 41.051 42.059 0.221 0.000 0.904 145 L HN 0.300 nan 8.230 nan 0.000 0.435 146 E N -0.670 119.623 120.200 0.155 0.000 2.077 146 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 146 E C 2.231 178.845 176.600 0.023 0.000 0.989 146 E CA 1.176 57.631 56.400 0.093 0.000 0.800 146 E CB -0.157 29.579 29.700 0.061 0.000 0.746 146 E HN 0.491 nan 8.360 nan 0.000 0.452 147 A N 1.403 124.214 122.820 -0.014 0.000 1.972 147 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 147 A C 1.810 179.338 177.584 -0.093 0.000 1.169 147 A CA 1.156 53.143 52.037 -0.083 0.000 0.635 147 A CB -0.186 18.713 19.000 -0.169 0.000 0.810 147 A HN 0.070 nan 8.150 nan 0.000 0.446 148 E N -1.347 118.824 120.200 -0.049 0.000 2.502 148 E HA 0.150 4.498 4.350 -0.003 0.000 0.194 148 E C 1.241 177.641 176.600 -0.332 0.000 1.062 148 E CA 0.717 57.075 56.400 -0.071 0.000 0.867 148 E CB -0.031 29.770 29.700 0.168 0.000 0.888 148 E HN 0.805 nan 8.360 nan 0.000 0.510 149 G N 0.777 109.414 108.800 -0.272 0.000 2.184 149 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.206 149 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.206 149 G C 0.084 174.778 174.900 -0.343 0.000 0.995 149 G CA -0.309 44.591 45.100 -0.333 0.000 0.651 149 G HN 0.182 nan 8.290 nan 0.000 0.511 150 F N 1.780 121.741 119.950 0.017 0.000 2.382 150 F HA 0.561 5.087 4.527 -0.002 0.000 0.331 150 F C 1.073 176.886 175.800 0.022 0.000 1.121 150 F CA -0.081 57.931 58.000 0.020 0.000 1.183 150 F CB 1.216 40.230 39.000 0.024 0.000 1.207 150 F HN -0.093 nan 8.300 nan 0.000 0.555 151 T N 4.338 119.023 114.554 0.219 0.000 2.728 151 T HA 0.340 4.689 4.350 -0.003 0.000 0.296 151 T C 0.055 174.840 174.700 0.142 0.000 0.940 151 T CA -0.419 61.766 62.100 0.141 0.000 1.013 151 T CB 0.278 69.204 68.868 0.096 0.000 0.912 151 T HN 0.186 nan 8.240 nan 0.000 0.484 152 I N 4.487 125.138 120.570 0.136 0.000 2.256 152 I HA 0.117 4.285 4.170 -0.003 0.000 0.294 152 I C 1.734 177.942 176.117 0.151 0.000 1.127 152 I CA -0.172 61.212 61.300 0.140 0.000 1.247 152 I CB -0.164 37.921 38.000 0.142 0.000 1.460 152 I HN 0.733 nan 8.210 nan 0.000 0.511 153 S N 2.683 118.446 115.700 0.105 0.000 2.453 153 S HA 0.004 4.472 4.470 -0.003 0.000 0.231 153 S C 0.553 175.191 174.600 0.064 0.000 1.005 153 S CA 0.295 58.540 58.200 0.075 0.000 0.949 153 S CB 0.244 63.467 63.200 0.040 0.000 0.774 153 S HN 0.641 nan 8.310 nan 0.000 0.510 154 D N -0.685 119.771 120.400 0.092 0.000 2.685 154 D HA 0.429 5.067 4.640 -0.003 0.000 0.236 154 D C -1.758 174.630 176.300 0.146 0.000 1.233 154 D CA -0.611 53.405 54.000 0.026 0.000 0.760 154 D CB 1.425 42.189 40.800 -0.059 0.000 1.410 154 D HN 0.366 nan 8.370 nan 0.000 0.439 155 W N 1.560 122.842 121.300 -0.029 0.000 3.074 155 W HA 0.718 5.377 4.660 -0.003 0.000 0.332 155 W C -1.397 175.104 176.519 -0.030 0.000 1.253 155 W CA -0.775 56.551 57.345 -0.032 0.000 1.180 155 W CB 0.914 30.369 29.460 -0.010 0.000 1.445 155 W HN 0.191 nan 8.180 nan 0.000 0.573 156 R N 1.293 121.951 120.500 0.264 0.000 2.621 156 R HA 0.692 5.031 4.340 -0.003 0.000 0.284 156 R C -1.085 175.381 176.300 0.277 0.000 0.998 156 R CA -0.799 55.375 56.100 0.123 0.000 0.895 156 R CB 1.987 32.292 30.300 0.009 0.000 1.195 156 R HN 0.655 nan 8.270 nan 0.000 0.450 157 A N 3.573 126.559 122.820 0.276 0.000 2.319 157 A HA 0.447 4.766 4.320 -0.003 0.000 0.310 157 A C 0.778 178.428 177.584 0.110 0.000 1.152 157 A CA -0.588 51.587 52.037 0.229 0.000 0.783 157 A CB 0.737 19.967 19.000 0.383 0.000 1.184 157 A HN 0.714 nan 8.150 nan 0.000 0.474 158 L N 1.196 122.444 121.223 0.043 0.000 2.492 158 L HA 0.075 4.413 4.340 -0.003 0.000 0.223 158 L C 0.218 177.110 176.870 0.036 0.000 1.132 158 L CA 0.390 55.243 54.840 0.022 0.000 0.850 158 L CB -0.472 41.581 42.059 -0.010 0.000 0.966 158 L HN 0.862 nan 8.230 nan 0.000 0.454 159 E N 0.444 120.682 120.200 0.062 0.000 2.246 159 E HA -0.169 4.180 4.350 -0.003 0.000 0.211 159 E C -0.788 175.842 176.600 0.051 0.000 1.278 159 E CA 0.001 56.444 56.400 0.071 0.000 0.694 159 E CB -1.420 28.321 29.700 0.069 0.000 1.166 159 E HN 0.166 nan 8.360 nan 0.000 0.370 160 V N 0.516 120.459 119.914 0.048 0.000 2.284 160 V HA 0.361 4.479 4.120 -0.003 0.000 0.274 160 V C 1.058 177.188 176.094 0.059 0.000 1.023 160 V CA 0.461 62.784 62.300 0.038 0.000 0.808 160 V CB 1.280 33.114 31.823 0.017 0.000 1.035 160 V HN 0.473 nan 8.190 nan 0.000 0.445 161 A N 3.084 125.939 122.820 0.058 0.000 2.016 161 A HA -0.010 4.309 4.320 -0.003 0.000 0.217 161 A C 1.024 178.645 177.584 0.062 0.000 1.162 161 A CA 0.672 52.750 52.037 0.067 0.000 0.662 161 A CB -0.201 18.832 19.000 0.055 0.000 0.812 161 A HN 0.801 nan 8.150 nan 0.000 0.450 162 D N -0.876 119.549 120.400 0.041 0.000 2.339 162 D HA 0.171 4.809 4.640 -0.003 0.000 0.256 162 D C 0.847 177.171 176.300 0.040 0.000 1.214 162 D CA -0.107 53.913 54.000 0.033 0.000 0.877 162 D CB 0.501 41.303 40.800 0.003 0.000 1.111 162 D HN 0.142 nan 8.370 nan 0.000 0.478 163 N N 1.962 120.697 118.700 0.059 0.000 2.331 163 N HA -0.108 4.630 4.740 -0.003 0.000 0.180 163 N C 1.239 176.769 175.510 0.033 0.000 1.019 163 N CA 0.962 54.044 53.050 0.053 0.000 0.881 163 N CB 0.247 38.771 38.487 0.063 0.000 0.972 163 N HN 0.406 nan 8.380 nan 0.000 0.435 164 T N -0.169 114.403 114.554 0.030 0.000 2.708 164 T HA -0.140 4.209 4.350 -0.003 0.000 0.266 164 T C 1.582 176.284 174.700 0.004 0.000 1.037 164 T CA 1.137 63.245 62.100 0.013 0.000 1.146 164 T CB -0.257 68.615 68.868 0.008 0.000 0.865 164 T HN 0.379 nan 8.240 nan 0.000 0.435 165 E N 0.497 120.699 120.200 0.003 0.000 2.110 165 E HA -0.130 4.219 4.350 -0.003 0.000 0.193 165 E C 2.176 178.775 176.600 -0.002 0.000 0.988 165 E CA 0.885 57.285 56.400 -0.001 0.000 0.804 165 E CB -0.076 29.624 29.700 0.000 0.000 0.745 165 E HN 0.259 nan 8.360 nan 0.000 0.458 166 V N 0.543 120.459 119.914 0.004 0.000 2.392 166 V HA -0.217 3.901 4.120 -0.003 0.000 0.249 166 V C 2.366 178.452 176.094 -0.014 0.000 1.059 166 V CA 1.873 64.170 62.300 -0.005 0.000 1.051 166 V CB -0.864 30.961 31.823 0.005 0.000 0.658 166 V HN 0.488 nan 8.190 nan 0.000 0.455 167 G N -1.921 106.874 108.800 -0.009 0.000 2.559 167 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.216 167 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.216 167 G C 1.294 176.184 174.900 -0.017 0.000 1.126 167 G CA 1.101 46.192 45.100 -0.015 0.000 0.778 167 G HN 0.586 nan 8.290 nan 0.000 0.543 168 C N 0.363 119.655 119.300 -0.014 0.000 2.906 168 C HA 0.418 4.876 4.460 -0.003 0.000 0.274 168 C C 1.092 176.074 174.990 -0.015 0.000 1.257 168 C CA -1.217 57.793 59.018 -0.014 0.000 1.695 168 C CB -0.847 26.886 27.740 -0.011 0.000 1.958 168 C HN 0.311 nan 8.230 nan 0.000 0.619 169 I N 4.424 124.983 120.570 -0.017 0.000 2.662 169 I HA 0.069 4.238 4.170 -0.003 0.000 0.285 169 I C -1.801 174.305 176.117 -0.018 0.000 1.161 169 I CA -0.515 60.774 61.300 -0.019 0.000 1.415 169 I CB 0.321 38.305 38.000 -0.026 0.000 1.385 169 I HN 0.096 nan 8.210 nan 0.000 0.552 170 P HA 0.144 nan 4.420 nan 0.000 0.279 170 P C 0.856 178.149 177.300 -0.012 0.000 1.252 170 P CA -0.438 62.654 63.100 -0.013 0.000 0.811 170 P CB 0.965 32.659 31.700 -0.011 0.000 1.035 171 G N 1.348 110.141 108.800 -0.011 0.000 2.469 171 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.219 171 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.219 171 G C 1.239 176.138 174.900 -0.002 0.000 1.150 171 G CA 0.547 45.642 45.100 -0.008 0.000 0.763 171 G HN 0.471 nan 8.290 nan 0.000 0.561 172 E N 0.001 120.199 120.200 -0.004 0.000 2.153 172 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 172 E C 2.389 178.991 176.600 0.003 0.000 0.988 172 E CA 0.873 57.273 56.400 -0.000 0.000 0.811 172 E CB -0.231 29.467 29.700 -0.004 0.000 0.746 172 E HN 0.709 nan 8.360 nan 0.000 0.466 173 Q N 0.394 120.193 119.800 -0.001 0.000 2.123 173 Q HA -0.091 4.248 4.340 -0.003 0.000 0.199 173 Q C 2.169 178.169 176.000 0.001 0.000 0.966 173 Q CA 1.004 56.805 55.803 -0.002 0.000 0.845 173 Q CB 0.283 29.016 28.738 -0.007 0.000 0.907 173 Q HN 0.083 nan 8.270 nan 0.000 0.439 174 V N 0.717 120.631 119.914 -0.000 0.000 2.343 174 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 174 V C 2.399 178.509 176.094 0.027 0.000 1.051 174 V CA 1.406 63.707 62.300 0.002 0.000 1.036 174 V CB -0.461 31.360 31.823 -0.004 0.000 0.654 174 V HN 0.460 nan 8.190 nan 0.000 0.451 175 M N -0.033 119.591 119.600 0.040 0.000 2.175 175 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 175 M C 2.425 178.775 176.300 0.083 0.000 1.063 175 M CA 2.064 57.413 55.300 0.080 0.000 1.119 175 M CB -1.538 31.096 32.600 0.056 0.000 1.377 175 M HN 0.406 nan 8.290 nan 0.000 0.415 176 A N 0.262 123.108 122.820 0.043 0.000 1.908 176 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 176 A C 2.441 180.041 177.584 0.026 0.000 1.181 176 A CA 2.186 54.244 52.037 0.034 0.000 0.627 176 A CB -0.885 18.123 19.000 0.015 0.000 0.818 176 A HN 0.476 nan 8.150 nan 0.000 0.445 177 A N -0.210 122.618 122.820 0.014 0.000 1.898 177 A HA 0.185 4.504 4.320 -0.003 0.000 0.216 177 A C 2.513 180.088 177.584 -0.015 0.000 1.181 177 A CA 2.036 54.070 52.037 -0.005 0.000 0.620 177 A CB -1.018 17.976 19.000 -0.010 0.000 0.819 177 A HN 1.061 nan 8.150 nan 0.000 0.442 178 A N -0.240 122.582 122.820 0.005 0.000 1.902 178 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 178 A C 2.213 179.764 177.584 -0.055 0.000 1.181 178 A CA 1.607 53.613 52.037 -0.053 0.000 0.623 178 A CB -0.432 18.586 19.000 0.030 0.000 0.818 178 A HN 0.528 nan 8.150 nan 0.000 0.443 179 R N 0.217 120.790 120.500 0.121 0.000 2.148 179 R HA -0.085 4.253 4.340 -0.003 0.000 0.227 179 R C 2.405 178.734 176.300 0.048 0.000 1.103 179 R CA 1.404 57.603 56.100 0.166 0.000 0.983 179 R CB -0.246 30.156 30.300 0.169 0.000 0.874 179 R HN 0.717 nan 8.270 nan 0.000 0.451 180 S N 0.156 115.857 115.700 0.000 0.000 2.489 180 S HA 0.029 4.497 4.470 -0.003 0.000 0.228 180 S C 0.862 175.426 174.600 -0.061 0.000 0.995 180 S CA 0.038 58.221 58.200 -0.028 0.000 0.934 180 S CB -0.173 63.006 63.200 -0.036 0.000 0.771 180 S HN 0.089 nan 8.310 nan 0.000 0.522 181 L N 2.343 123.512 121.223 -0.091 0.000 2.483 181 L HA 0.226 4.564 4.340 -0.003 0.000 0.276 181 L C 0.362 177.171 176.870 -0.102 0.000 1.213 181 L CA -0.223 54.546 54.840 -0.118 0.000 0.843 181 L CB 0.148 42.108 42.059 -0.165 0.000 1.107 181 L HN 0.159 nan 8.230 nan 0.000 0.487 182 D N 2.893 123.240 120.400 -0.089 0.000 2.365 182 D HA 0.167 4.805 4.640 -0.003 0.000 0.237 182 D C 0.363 176.620 176.300 -0.072 0.000 1.190 182 D CA 0.093 54.054 54.000 -0.066 0.000 0.867 182 D CB 0.778 41.546 40.800 -0.053 0.000 1.050 182 D HN 0.336 nan 8.370 nan 0.000 0.491 183 L N 2.539 123.718 121.223 -0.074 0.000 2.653 183 L HA 0.099 4.437 4.340 -0.003 0.000 0.231 183 L C 0.806 177.656 176.870 -0.033 0.000 1.153 183 L CA -0.271 54.520 54.840 -0.080 0.000 0.933 183 L CB -0.193 41.785 42.059 -0.134 0.000 1.175 183 L HN 0.296 nan 8.230 nan 0.000 0.473 184 S N 0.108 115.797 115.700 -0.019 0.000 2.525 184 S HA 0.046 4.514 4.470 -0.003 0.000 0.285 184 S C 0.783 175.382 174.600 -0.001 0.000 1.283 184 S CA -0.405 57.793 58.200 -0.004 0.000 1.072 184 S CB 0.838 64.037 63.200 -0.001 0.000 0.867 184 S HN 0.380 nan 8.310 nan 0.000 0.492 185 E N -1.132 119.071 120.200 0.006 0.000 3.673 185 E HA -0.164 4.184 4.350 -0.003 0.000 0.309 185 E C -0.375 176.231 176.600 0.010 0.000 0.819 185 E CA 0.883 57.289 56.400 0.010 0.000 1.111 185 E CB -2.199 27.509 29.700 0.013 0.000 1.561 185 E HN 0.629 nan 8.360 nan 0.000 0.450 186 V N 2.217 122.131 119.914 -0.000 0.000 2.555 186 V HA 0.007 4.125 4.120 -0.003 0.000 0.286 186 V C 1.492 177.585 176.094 -0.001 0.000 1.044 186 V CA 0.424 62.720 62.300 -0.006 0.000 1.026 186 V CB 1.314 33.115 31.823 -0.036 0.000 0.981 186 V HN 0.024 nan 8.190 nan 0.000 0.480 187 D N 3.005 123.409 120.400 0.007 0.000 2.240 187 D HA 0.229 4.868 4.640 -0.003 0.000 0.206 187 D C 0.591 176.888 176.300 -0.005 0.000 0.963 187 D CA 1.106 55.113 54.000 0.011 0.000 0.863 187 D CB 0.624 41.441 40.800 0.028 0.000 0.973 187 D HN 0.654 nan 8.370 nan 0.000 0.501 188 A N 0.234 123.038 122.820 -0.026 0.000 2.574 188 A HA 0.542 4.860 4.320 -0.003 0.000 0.297 188 A C -1.863 175.677 177.584 -0.072 0.000 1.062 188 A CA -0.638 51.370 52.037 -0.049 0.000 0.686 188 A CB 1.613 20.570 19.000 -0.071 0.000 1.285 188 A HN 0.051 nan 8.150 nan 0.000 0.403 189 L N 2.474 123.652 121.223 -0.074 0.000 2.298 189 L HA 0.660 4.998 4.340 -0.003 0.000 0.284 189 L C -0.901 175.921 176.870 -0.079 0.000 1.013 189 L CA -0.340 54.442 54.840 -0.097 0.000 0.824 189 L CB 1.587 43.561 42.059 -0.141 0.000 1.221 189 L HN 0.423 nan 8.230 nan 0.000 0.418 190 V N 7.518 127.380 119.914 -0.086 0.000 2.356 190 V HA 0.137 4.256 4.120 -0.003 0.000 0.258 190 V C 1.441 177.498 176.094 -0.061 0.000 1.065 190 V CA 0.145 62.398 62.300 -0.079 0.000 0.935 190 V CB 0.510 32.278 31.823 -0.092 0.000 1.061 190 V HN 0.906 nan 8.190 nan 0.000 0.484 191 I N 3.360 123.903 120.570 -0.045 0.000 2.676 191 I HA 0.010 4.178 4.170 -0.003 0.000 0.259 191 I C 1.036 177.126 176.117 -0.046 0.000 1.194 191 I CA 1.033 62.315 61.300 -0.030 0.000 1.473 191 I CB 0.509 38.512 38.000 0.004 0.000 1.096 191 I HN 0.637 nan 8.210 nan 0.000 0.443 192 S N -1.539 114.125 115.700 -0.059 0.000 2.649 192 S HA 0.215 4.683 4.470 -0.003 0.000 0.274 192 S C 0.355 174.904 174.600 -0.085 0.000 1.176 192 S CA -0.915 57.233 58.200 -0.086 0.000 0.988 192 S CB 1.086 64.238 63.200 -0.079 0.000 1.071 192 S HN 0.265 nan 8.310 nan 0.000 0.478 193 C N 3.557 122.792 119.300 -0.109 0.000 2.481 193 C HA 0.493 4.951 4.460 -0.003 0.000 0.275 193 C C 1.480 176.475 174.990 0.008 0.000 1.419 193 C CA 0.459 59.450 59.018 -0.046 0.000 1.773 193 C CB -1.662 26.086 27.740 0.014 0.000 1.862 193 C HN 0.836 nan 8.230 nan 0.000 0.530 194 A N 0.705 123.480 122.820 -0.076 0.000 2.312 194 A HA 0.535 4.853 4.320 -0.003 0.000 0.326 194 A C 1.043 178.619 177.584 -0.013 0.000 1.172 194 A CA -0.095 51.950 52.037 0.014 0.000 0.821 194 A CB 0.727 19.687 19.000 -0.066 0.000 1.166 194 A HN 0.513 nan 8.150 nan 0.000 0.493 195 V N 0.211 120.131 119.914 0.010 0.000 2.970 195 V HA -0.122 3.997 4.120 -0.003 0.000 0.260 195 V C 1.792 177.872 176.094 -0.024 0.000 1.100 195 V CA 2.178 64.468 62.300 -0.017 0.000 1.122 195 V CB -0.937 30.873 31.823 -0.021 0.000 0.721 195 V HN 0.909 nan 8.190 nan 0.000 0.483 196 Q N 0.609 120.402 119.800 -0.012 0.000 2.137 196 Q HA 0.120 4.458 4.340 -0.003 0.000 0.198 196 Q C 1.332 177.313 176.000 -0.031 0.000 0.960 196 Q CA 0.921 56.714 55.803 -0.017 0.000 0.847 196 Q CB -0.198 28.541 28.738 0.002 0.000 0.915 196 Q HN 0.753 nan 8.270 nan 0.000 0.448 197 M N 2.526 122.097 119.600 -0.047 0.000 2.251 197 M HA 0.244 4.722 4.480 -0.003 0.000 0.346 197 M C -2.212 174.058 176.300 -0.050 0.000 1.499 197 M CA -2.091 53.174 55.300 -0.058 0.000 1.128 197 M CB 0.789 33.333 32.600 -0.093 0.000 1.809 197 M HN -0.092 nan 8.290 nan 0.000 0.464 198 P HA 0.096 nan 4.420 nan 0.000 0.268 198 P C -0.726 176.553 177.300 -0.034 0.000 1.204 198 P CA -0.007 63.071 63.100 -0.037 0.000 0.768 198 P CB 0.865 32.546 31.700 -0.032 0.000 0.842 199 S N 1.043 116.724 115.700 -0.032 0.000 2.551 199 S HA 0.005 4.473 4.470 -0.003 0.000 0.276 199 S C 1.231 175.820 174.600 -0.019 0.000 1.051 199 S CA -0.205 57.981 58.200 -0.024 0.000 1.377 199 S CB -0.884 62.301 63.200 -0.026 0.000 1.208 199 S HN 0.194 nan 8.310 nan 0.000 0.656 200 L N 3.327 124.534 121.223 -0.026 0.000 2.021 200 L HA 0.116 4.454 4.340 -0.003 0.000 0.215 200 L C -1.316 175.543 176.870 -0.017 0.000 1.074 200 L CA 2.388 57.214 54.840 -0.024 0.000 0.760 200 L CB -1.359 40.680 42.059 -0.034 0.000 0.889 200 L HN 0.250 nan 8.230 nan 0.000 0.433 201 P HA -0.047 nan 4.420 nan 0.000 0.237 201 P C 1.590 178.883 177.300 -0.012 0.000 1.178 201 P CA 1.042 64.132 63.100 -0.015 0.000 0.766 201 P CB 0.011 31.701 31.700 -0.017 0.000 0.876 202 L N -2.208 119.011 121.223 -0.006 0.000 2.529 202 L HA 0.026 4.364 4.340 -0.003 0.000 0.223 202 L C 2.041 178.918 176.870 0.012 0.000 1.113 202 L CA 0.250 55.091 54.840 0.003 0.000 0.861 202 L CB -0.486 41.581 42.059 0.013 0.000 1.012 202 L HN -0.170 nan 8.230 nan 0.000 0.461 203 V N 0.207 120.126 119.914 0.008 0.000 2.307 203 V HA -0.254 3.864 4.120 -0.003 0.000 0.245 203 V C 2.441 178.544 176.094 0.014 0.000 1.045 203 V CA 1.969 64.278 62.300 0.016 0.000 1.024 203 V CB -0.244 31.584 31.823 0.007 0.000 0.651 203 V HN 0.386 nan 8.190 nan 0.000 0.449 204 E N 0.562 120.763 120.200 0.002 0.000 2.072 204 E HA -0.173 4.175 4.350 -0.003 0.000 0.190 204 E C 2.306 178.896 176.600 -0.017 0.000 0.982 204 E CA 1.745 58.143 56.400 -0.004 0.000 0.803 204 E CB -0.228 29.468 29.700 -0.007 0.000 0.755 204 E HN 0.800 nan 8.360 nan 0.000 0.453 205 T N -1.476 113.061 114.554 -0.028 0.000 2.821 205 T HA -0.023 4.326 4.350 -0.003 0.000 0.267 205 T C 2.022 176.663 174.700 -0.098 0.000 1.046 205 T CA 1.005 63.070 62.100 -0.058 0.000 1.139 205 T CB -0.414 68.419 68.868 -0.058 0.000 0.871 205 T HN 0.179 nan 8.240 nan 0.000 0.454 206 A N 1.621 124.407 122.820 -0.057 0.000 1.930 206 A HA -0.043 4.276 4.320 -0.003 0.000 0.217 206 A C 2.291 179.885 177.584 0.017 0.000 1.175 206 A CA 1.680 53.685 52.037 -0.052 0.000 0.627 206 A CB -0.785 18.313 19.000 0.164 0.000 0.815 206 A HN 0.651 nan 8.150 nan 0.000 0.443 207 E N -0.478 119.747 120.200 0.041 0.000 2.110 207 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 207 E C 2.248 178.853 176.600 0.007 0.000 0.988 207 E CA 1.088 57.521 56.400 0.055 0.000 0.804 207 E CB -0.088 29.633 29.700 0.035 0.000 0.745 207 E HN 0.600 nan 8.360 nan 0.000 0.458 208 R N 0.496 120.970 120.500 -0.043 0.000 2.073 208 R HA -0.148 4.190 4.340 -0.003 0.000 0.229 208 R C 2.300 178.530 176.300 -0.117 0.000 1.120 208 R CA 1.632 57.695 56.100 -0.062 0.000 0.967 208 R CB -0.109 30.152 30.300 -0.064 0.000 0.862 208 R HN 0.173 nan 8.270 nan 0.000 0.436 209 E N -0.525 119.530 120.200 -0.242 0.000 2.058 209 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 209 E C 1.423 177.782 176.600 -0.402 0.000 0.997 209 E CA 1.602 57.743 56.400 -0.432 0.000 0.801 209 E CB -0.073 29.163 29.700 -0.775 0.000 0.746 209 E HN 0.413 nan 8.360 nan 0.000 0.450 210 F N -1.073 118.872 119.950 -0.010 0.000 2.619 210 F HA 0.277 4.803 4.527 -0.002 0.000 0.293 210 F C 1.662 177.457 175.800 -0.007 0.000 1.119 210 F CA 0.232 58.227 58.000 -0.009 0.000 1.445 210 F CB 0.685 39.679 39.000 -0.011 0.000 1.119 210 F HN 0.241 nan 8.300 nan 0.000 0.573 211 G N 1.982 110.855 108.800 0.122 0.000 2.143 211 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.248 211 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.248 211 G C 0.098 175.045 174.900 0.079 0.000 0.991 211 G CA 0.496 45.640 45.100 0.074 0.000 0.689 211 G HN 0.500 nan 8.290 nan 0.000 0.522 212 I N -3.280 117.355 120.570 0.108 0.000 2.892 212 I HA 0.793 4.961 4.170 -0.003 0.000 0.306 212 I C -2.401 173.752 176.117 0.060 0.000 1.078 212 I CA -3.427 57.914 61.300 0.069 0.000 1.032 212 I CB 2.138 40.169 38.000 0.052 0.000 1.229 212 I HN -0.147 nan 8.210 nan 0.000 0.435 213 P HA 0.113 nan 4.420 nan 0.000 0.266 213 P C -0.749 176.558 177.300 0.011 0.000 1.195 213 P CA 0.007 63.114 63.100 0.013 0.000 0.768 213 P CB 1.090 32.783 31.700 -0.011 0.000 0.838 214 V N 4.354 124.278 119.914 0.015 0.000 2.656 214 V HA 0.583 4.702 4.120 -0.003 0.000 0.307 214 V C 0.396 176.483 176.094 -0.012 0.000 1.051 214 V CA -0.600 61.708 62.300 0.014 0.000 0.893 214 V CB 1.635 33.496 31.823 0.062 0.000 0.999 214 V HN 0.491 nan 8.190 nan 0.000 0.426 215 L N 2.383 123.586 121.223 -0.033 0.000 2.479 215 L HA 1.044 5.382 4.340 -0.003 0.000 0.255 215 L C -0.425 176.417 176.870 -0.046 0.000 1.026 215 L CA -0.476 54.338 54.840 -0.044 0.000 0.842 215 L CB 2.407 44.422 42.059 -0.074 0.000 1.444 215 L HN 0.654 nan 8.230 nan 0.000 0.409 216 S N 0.032 115.708 115.700 -0.041 0.000 2.709 216 S HA 0.783 5.252 4.470 -0.003 0.000 0.302 216 S C 0.911 175.485 174.600 -0.043 0.000 1.127 216 S CA -0.227 57.947 58.200 -0.044 0.000 0.905 216 S CB 1.573 64.751 63.200 -0.036 0.000 1.151 216 S HN 1.170 nan 8.310 nan 0.000 0.510 217 A N 1.073 123.869 122.820 -0.041 0.000 1.927 217 A HA 0.027 4.345 4.320 -0.003 0.000 0.220 217 A C 2.331 179.903 177.584 -0.020 0.000 1.185 217 A CA 2.448 54.467 52.037 -0.031 0.000 0.639 217 A CB -1.765 17.223 19.000 -0.020 0.000 0.820 217 A HN 1.454 nan 8.150 nan 0.000 0.451 218 A N -0.592 122.214 122.820 -0.024 0.000 1.877 218 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 218 A C 2.487 180.065 177.584 -0.009 0.000 1.186 218 A CA 2.651 54.674 52.037 -0.023 0.000 0.620 218 A CB -1.427 17.550 19.000 -0.038 0.000 0.822 218 A HN 0.868 nan 8.150 nan 0.000 0.443 219 T N -2.281 112.269 114.554 -0.007 0.000 2.821 219 T HA 0.102 4.451 4.350 -0.003 0.000 0.267 219 T C 1.920 176.649 174.700 0.048 0.000 1.046 219 T CA 1.622 63.731 62.100 0.014 0.000 1.139 219 T CB -0.535 68.336 68.868 0.006 0.000 0.871 219 T HN 0.550 nan 8.240 nan 0.000 0.454 220 A N 1.727 124.562 122.820 0.024 0.000 1.933 220 A HA 0.265 4.583 4.320 -0.003 0.000 0.218 220 A C 2.720 180.363 177.584 0.098 0.000 1.175 220 A CA 1.627 53.691 52.037 0.045 0.000 0.628 220 A CB -1.615 17.374 19.000 -0.018 0.000 0.814 220 A HN 0.625 nan 8.150 nan 0.000 0.444 221 G N -0.389 108.444 108.800 0.055 0.000 2.421 221 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.216 221 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.216 221 G C 1.765 176.700 174.900 0.059 0.000 1.171 221 G CA 1.506 46.638 45.100 0.054 0.000 0.775 221 G HN 0.794 nan 8.290 nan 0.000 0.543 222 A N -0.007 122.842 122.820 0.048 0.000 1.902 222 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 222 A C 2.201 179.819 177.584 0.056 0.000 1.181 222 A CA 1.780 53.831 52.037 0.023 0.000 0.623 222 A CB -0.741 18.264 19.000 0.008 0.000 0.818 222 A HN 0.514 nan 8.150 nan 0.000 0.443 223 Y N 0.595 120.898 120.300 0.005 0.000 2.097 223 Y HA -0.212 4.336 4.550 -0.003 0.000 0.282 223 Y C 2.928 178.847 175.900 0.031 0.000 1.152 223 Y CA 2.096 60.210 58.100 0.024 0.000 1.136 223 Y CB -0.537 37.934 38.460 0.019 0.000 0.975 223 Y HN 0.308 nan 8.280 nan 0.000 0.498 224 S N 0.068 115.869 115.700 0.168 0.000 2.370 224 S HA -0.219 4.250 4.470 -0.003 0.000 0.226 224 S C 2.028 176.623 174.600 -0.009 0.000 1.033 224 S CA 1.832 60.082 58.200 0.083 0.000 1.011 224 S CB -0.691 62.585 63.200 0.126 0.000 0.852 224 S HN 0.539 nan 8.310 nan 0.000 0.457 225 I N 0.827 121.397 120.570 -0.001 0.000 2.179 225 I HA -0.169 3.999 4.170 -0.003 0.000 0.242 225 I C 2.153 178.256 176.117 -0.023 0.000 1.088 225 I CA 0.752 62.048 61.300 -0.006 0.000 1.357 225 I CB -0.286 37.704 38.000 -0.016 0.000 1.051 225 I HN 0.302 nan 8.210 nan 0.000 0.409 226 L N 0.401 121.587 121.223 -0.061 0.000 2.012 226 L HA -0.205 4.134 4.340 -0.003 0.000 0.210 226 L C 2.611 179.427 176.870 -0.090 0.000 1.073 226 L CA 1.775 56.589 54.840 -0.043 0.000 0.748 226 L CB -1.153 40.879 42.059 -0.044 0.000 0.891 226 L HN 0.178 nan 8.230 nan 0.000 0.431 227 R N -0.526 119.845 120.500 -0.214 0.000 2.091 227 R HA -0.107 4.232 4.340 -0.003 0.000 0.238 227 R C 2.405 178.667 176.300 -0.063 0.000 1.136 227 R CA 1.513 57.506 56.100 -0.178 0.000 0.959 227 R CB -1.207 28.938 30.300 -0.258 0.000 0.856 227 R HN 0.610 nan 8.270 nan 0.000 0.437 228 S N 0.335 116.013 115.700 -0.036 0.000 2.447 228 S HA -0.033 4.436 4.470 -0.003 0.000 0.233 228 S C 1.824 176.428 174.600 0.007 0.000 1.006 228 S CA 0.744 58.945 58.200 0.001 0.000 0.957 228 S CB -0.193 63.018 63.200 0.018 0.000 0.773 228 S HN 0.275 nan 8.310 nan 0.000 0.507 229 L N 1.133 122.361 121.223 0.008 0.000 2.653 229 L HA 0.244 4.582 4.340 -0.003 0.000 0.231 229 L C -0.310 176.561 176.870 0.002 0.000 1.153 229 L CA -0.088 54.760 54.840 0.013 0.000 0.933 229 L CB -0.399 41.686 42.059 0.044 0.000 1.175 229 L HN 0.134 nan 8.230 nan 0.000 0.473 230 D N 1.200 121.599 120.400 -0.002 0.000 2.689 230 D HA -0.177 4.461 4.640 -0.003 0.000 0.237 230 D C -0.394 175.911 176.300 0.009 0.000 1.148 230 D CA 0.753 54.753 54.000 -0.000 0.000 0.656 230 D CB -0.491 40.310 40.800 0.001 0.000 1.050 230 D HN 0.037 nan 8.370 nan 0.000 0.426 231 L N 0.297 121.532 121.223 0.020 0.000 2.325 231 L HA 0.468 4.806 4.340 -0.003 0.000 0.278 231 L C -1.898 175.040 176.870 0.113 0.000 1.023 231 L CA -2.090 52.786 54.840 0.060 0.000 0.811 231 L CB 0.960 43.047 42.059 0.047 0.000 1.249 231 L HN -0.235 nan 8.230 nan 0.000 0.431 232 P HA 0.043 nan 4.420 nan 0.000 0.267 232 P C -0.570 176.838 177.300 0.179 0.000 1.205 232 P CA -0.203 62.984 63.100 0.146 0.000 0.765 232 P CB 0.455 32.230 31.700 0.125 0.000 0.828 233 V N 1.643 121.605 119.914 0.079 0.000 2.299 233 V HA 0.652 4.770 4.120 -0.003 0.000 0.255 233 V C 0.097 176.216 176.094 0.042 0.000 1.100 233 V CA -0.161 62.183 62.300 0.073 0.000 0.938 233 V CB -0.598 31.244 31.823 0.031 0.000 1.139 233 V HN 0.603 nan 8.190 nan 0.000 0.490 234 A N 5.561 128.352 122.820 -0.047 0.000 3.453 234 A HA 0.678 4.996 4.320 -0.003 0.000 0.262 234 A C -0.630 176.854 177.584 -0.167 0.000 1.026 234 A CA -0.253 51.723 52.037 -0.102 0.000 0.938 234 A CB 0.725 19.649 19.000 -0.127 0.000 1.246 234 A HN 0.970 nan 8.150 nan 0.000 0.546 235 V N 2.680 122.557 119.914 -0.062 0.000 2.378 235 V HA 0.455 4.573 4.120 -0.003 0.000 0.288 235 V C -2.242 173.853 176.094 0.002 0.000 1.016 235 V CA -1.673 60.610 62.300 -0.028 0.000 0.840 235 V CB 1.703 33.555 31.823 0.048 0.000 0.994 235 V HN 0.613 nan 8.190 nan 0.000 0.431 236 P HA 0.299 nan 4.420 nan 0.000 0.274 236 P C 0.737 178.044 177.300 0.011 0.000 1.237 236 P CA 0.605 63.708 63.100 0.005 0.000 0.793 236 P CB 1.147 32.848 31.700 0.001 0.000 0.977 237 G N 0.486 109.291 108.800 0.008 0.000 2.137 237 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.237 237 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.237 237 G C 0.420 175.324 174.900 0.006 0.000 1.002 237 G CA 0.105 45.208 45.100 0.006 0.000 0.702 237 G HN 0.859 nan 8.290 nan 0.000 0.515 238 A N -0.856 121.971 122.820 0.011 0.000 2.538 238 A HA 0.792 5.110 4.320 -0.003 0.000 0.276 238 A C 1.570 179.163 177.584 0.016 0.000 0.908 238 A CA 1.369 53.414 52.037 0.013 0.000 1.042 238 A CB 0.037 19.049 19.000 0.020 0.000 1.218 238 A HN 2.501 nan 8.150 nan 0.000 0.517 239 G N 0.671 109.479 108.800 0.013 0.000 2.781 239 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.683 239 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.683 239 G C 0.464 175.375 174.900 0.017 0.000 1.390 239 G CA 0.068 45.176 45.100 0.013 0.000 0.850 239 G HN 1.231 nan 8.290 nan 0.000 0.557 240 R N -0.100 120.408 120.500 0.014 0.000 2.189 240 R HA 0.150 4.488 4.340 -0.003 0.000 0.218 240 R C 2.521 178.835 176.300 0.023 0.000 1.074 240 R CA 1.556 57.667 56.100 0.018 0.000 0.991 240 R CB -0.222 30.087 30.300 0.015 0.000 0.883 240 R HN 0.815 nan 8.270 nan 0.000 0.457 241 L N 1.067 122.291 121.223 0.002 0.000 2.043 241 L HA -0.118 4.220 4.340 -0.003 0.000 0.212 241 L C 1.756 178.687 176.870 0.102 0.000 1.075 241 L CA 1.673 56.501 54.840 -0.020 0.000 0.752 241 L CB -0.313 41.685 42.059 -0.103 0.000 0.891 241 L HN 0.253 nan 8.230 nan 0.000 0.432 242 L N 0.418 121.704 121.223 0.105 0.000 2.610 242 L HA 0.017 4.356 4.340 -0.003 0.000 0.232 242 L C 1.348 178.282 176.870 0.106 0.000 1.149 242 L CA 0.863 55.791 54.840 0.146 0.000 0.872 242 L CB -0.933 41.184 42.059 0.097 0.000 0.992 242 L HN 0.591 nan 8.230 nan 0.000 0.447 243 R N -1.876 118.674 120.500 0.083 0.000 2.727 243 R HA 0.216 4.554 4.340 -0.003 0.000 0.410 243 R C 0.701 177.038 176.300 0.062 0.000 1.101 243 R CA -0.225 55.907 56.100 0.054 0.000 1.045 243 R CB -0.085 30.230 30.300 0.025 0.000 1.380 243 R HN 0.171 nan 8.270 nan 0.000 0.587 244 Q N 0.637 120.499 119.800 0.103 0.000 2.234 244 Q HA -0.131 4.207 4.340 -0.003 0.000 0.206 244 Q C 0.287 176.332 176.000 0.076 0.000 0.980 244 Q CA 1.428 57.293 55.803 0.102 0.000 0.869 244 Q CB 0.173 29.014 28.738 0.171 0.000 0.912 244 Q HN 0.471 nan 8.270 nan 0.000 0.436 245 D N -0.318 120.120 120.400 0.064 0.000 2.379 245 D HA 0.044 4.682 4.640 -0.003 0.000 0.208 245 D C 0.519 176.832 176.300 0.021 0.000 1.065 245 D CA 0.197 54.222 54.000 0.043 0.000 0.848 245 D CB 0.438 41.264 40.800 0.043 0.000 0.949 245 D HN 0.100 nan 8.370 nan 0.000 0.509 246 S N 0.000 115.708 115.700 0.014 0.000 2.498 246 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 246 S CA 0.000 58.200 58.200 0.001 0.000 1.107 246 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517