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 2j28_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 I N -0.485 120.081 120.570 -0.008 0.000 2.521 2 I HA 0.431 4.600 4.170 -0.000 0.000 0.303 2 I C 0.057 176.174 176.117 0.000 0.000 1.920 2 I CA -0.450 60.858 61.300 0.013 0.000 0.977 2 I CB 0.868 38.896 38.000 0.048 0.000 1.596 2 I HN 0.203 nan 8.210 nan 0.000 0.568 3 G N 6.113 114.923 108.800 0.016 0.000 2.855 3 G HA2 0.437 4.397 3.960 -0.000 0.000 0.248 3 G HA3 0.437 4.397 3.960 -0.000 0.000 0.248 3 G C -0.685 174.210 174.900 -0.010 0.000 1.243 3 G CA 0.019 45.122 45.100 0.006 0.000 0.881 3 G HN 1.013 nan 8.290 nan 0.000 0.598 4 L N -1.384 119.829 121.223 -0.016 0.000 2.676 4 L HA 0.601 4.941 4.340 -0.000 0.000 0.262 4 L C -0.883 175.977 176.870 -0.018 0.000 0.965 4 L CA -0.798 54.026 54.840 -0.027 0.000 0.920 4 L CB 0.485 42.512 42.059 -0.053 0.000 1.260 4 L HN 0.329 nan 8.230 nan 0.000 0.422 5 V N 0.038 119.944 119.914 -0.013 0.000 3.130 5 V HA 0.857 4.976 4.120 -0.000 0.000 0.310 5 V C 0.907 176.994 176.094 -0.012 0.000 1.158 5 V CA -0.481 61.814 62.300 -0.009 0.000 1.029 5 V CB 2.172 33.994 31.823 -0.002 0.000 1.057 5 V HN 0.864 nan 8.190 nan 0.000 0.436 6 G N 1.148 109.943 108.800 -0.009 0.000 2.614 6 G HA2 0.416 4.376 3.960 -0.000 0.000 0.239 6 G HA3 0.416 4.376 3.960 -0.000 0.000 0.239 6 G C -0.285 174.608 174.900 -0.012 0.000 1.240 6 G CA -0.044 45.050 45.100 -0.010 0.000 0.842 6 G HN 0.925 nan 8.290 nan 0.000 0.584 7 K N -0.608 119.783 120.400 -0.013 0.000 2.416 7 K HA 0.782 5.102 4.320 -0.000 0.000 0.244 7 K C -0.484 176.108 176.600 -0.013 0.000 1.044 7 K CA -0.893 55.385 56.287 -0.015 0.000 0.972 7 K CB 1.239 33.728 32.500 -0.018 0.000 1.286 7 K HN 0.527 nan 8.250 nan 0.000 0.500 8 K N 0.343 120.735 120.400 -0.013 0.000 2.610 8 K HA 0.412 4.732 4.320 -0.000 0.000 0.274 8 K C -0.691 175.902 176.600 -0.012 0.000 1.049 8 K CA -0.526 55.754 56.287 -0.011 0.000 0.945 8 K CB 0.848 33.342 32.500 -0.009 0.000 1.313 8 K HN 1.014 nan 8.250 nan 0.000 0.463 9 V N -0.995 118.912 119.914 -0.012 0.000 3.864 9 V HA -0.108 4.012 4.120 -0.000 0.000 0.549 9 V C -0.128 175.957 176.094 -0.015 0.000 0.690 9 V CA 0.881 63.173 62.300 -0.012 0.000 2.117 9 V CB -1.290 30.527 31.823 -0.010 0.000 2.501 9 V HN 1.350 nan 8.190 nan 0.000 0.523 10 G N 0.489 109.281 108.800 -0.014 0.000 2.619 10 G HA2 0.907 4.867 3.960 -0.000 0.000 0.296 10 G HA3 0.907 4.867 3.960 -0.000 0.000 0.296 10 G C -1.105 173.787 174.900 -0.014 0.000 1.334 10 G CA -0.335 44.756 45.100 -0.016 0.000 0.934 10 G HN 1.498 nan 8.290 nan 0.000 0.476 11 M N -0.259 119.332 119.600 -0.015 0.000 3.022 11 M HA 0.807 5.287 4.480 -0.000 0.000 0.289 11 M C -0.343 175.952 176.300 -0.010 0.000 1.256 11 M CA -0.692 54.601 55.300 -0.012 0.000 0.750 11 M CB 2.116 34.708 32.600 -0.013 0.000 1.788 11 M HN 0.672 nan 8.290 nan 0.000 0.428 12 T N 0.619 115.170 114.554 -0.005 0.000 2.916 12 T HA 0.642 4.992 4.350 -0.000 0.000 0.298 12 T C -1.736 172.969 174.700 0.008 0.000 1.031 12 T CA -0.765 61.337 62.100 0.002 0.000 0.993 12 T CB 0.967 69.839 68.868 0.007 0.000 1.045 12 T HN 0.636 nan 8.240 nan 0.000 0.454 13 R N 5.854 126.362 120.500 0.014 0.000 2.320 13 R HA 0.479 4.819 4.340 -0.000 0.000 0.319 13 R C -0.744 175.597 176.300 0.069 0.000 0.969 13 R CA -0.628 55.487 56.100 0.025 0.000 0.857 13 R CB 0.235 30.537 30.300 0.003 0.000 1.160 13 R HN 0.713 nan 8.270 nan 0.000 0.491 14 I N 4.061 124.696 120.570 0.109 0.000 2.306 14 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 14 I C -1.007 175.299 176.117 0.315 0.000 1.036 14 I CA -0.546 60.840 61.300 0.143 0.000 1.221 14 I CB 0.456 38.512 38.000 0.092 0.000 1.385 14 I HN 0.374 nan 8.210 nan 0.000 0.472 15 F N 3.379 123.324 119.950 -0.010 0.000 2.628 15 F HA 0.299 4.826 4.527 -0.000 0.000 0.309 15 F C 1.009 176.804 175.800 -0.008 0.000 1.108 15 F CA -0.543 57.452 58.000 -0.008 0.000 0.971 15 F CB 2.134 41.129 39.000 -0.008 0.000 1.279 15 F HN 0.544 nan 8.300 nan 0.000 0.441 16 T N 1.732 116.182 114.554 -0.173 0.000 7.578 16 T HA -0.218 4.131 4.350 -0.000 0.000 0.299 16 T C 0.158 174.822 174.700 -0.061 0.000 2.097 16 T CA 1.651 63.695 62.100 -0.094 0.000 3.248 16 T CB -0.899 67.970 68.868 0.001 0.000 2.014 16 T HN 0.783 nan 8.240 nan 0.000 1.198 17 E N 0.525 120.692 120.200 -0.054 0.000 2.305 17 E HA -0.130 4.220 4.350 -0.000 0.000 0.242 17 E C 0.111 176.707 176.600 -0.007 0.000 1.143 17 E CA 1.166 57.547 56.400 -0.031 0.000 0.716 17 E CB -1.252 28.421 29.700 -0.044 0.000 1.255 17 E HN 0.744 nan 8.360 nan 0.000 0.391 18 D N -0.534 119.874 120.400 0.014 0.000 2.685 18 D HA 0.238 4.878 4.640 -0.000 0.000 0.257 18 D C 1.673 177.982 176.300 0.015 0.000 1.472 18 D CA 0.831 54.840 54.000 0.014 0.000 1.125 18 D CB -0.565 40.250 40.800 0.024 0.000 0.969 18 D HN 0.362 nan 8.370 nan 0.000 0.281 19 G N 0.473 109.289 108.800 0.027 0.000 2.284 19 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 19 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 19 G C 1.432 176.338 174.900 0.010 0.000 0.997 19 G CA 1.224 46.337 45.100 0.022 0.000 0.621 19 G HN 0.434 nan 8.290 nan 0.000 0.534 20 V N -1.174 118.744 119.914 0.006 0.000 2.548 20 V HA 0.232 4.351 4.120 -0.000 0.000 0.249 20 V C 1.697 177.790 176.094 -0.002 0.000 1.055 20 V CA 1.462 63.762 62.300 -0.001 0.000 1.065 20 V CB -0.798 31.023 31.823 -0.003 0.000 0.681 20 V HN 0.580 nan 8.190 nan 0.000 0.462 21 S N 2.220 117.921 115.700 0.002 0.000 2.811 21 S HA 0.188 4.657 4.470 -0.000 0.000 0.325 21 S C -0.110 174.486 174.600 -0.006 0.000 1.224 21 S CA 0.405 58.603 58.200 -0.003 0.000 1.125 21 S CB 0.020 63.222 63.200 0.003 0.000 0.867 21 S HN 0.559 nan 8.310 nan 0.000 0.512 22 I N 6.249 126.811 120.570 -0.013 0.000 2.692 22 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 22 I C -2.768 173.337 176.117 -0.021 0.000 1.191 22 I CA -2.901 58.390 61.300 -0.015 0.000 1.128 22 I CB 0.267 38.258 38.000 -0.015 0.000 1.585 22 I HN 0.236 nan 8.210 nan 0.000 0.558 23 P HA -0.014 nan 4.420 nan 0.000 0.265 23 P C 0.661 177.944 177.300 -0.028 0.000 1.187 23 P CA 0.257 63.339 63.100 -0.029 0.000 0.766 23 P CB 0.813 32.495 31.700 -0.029 0.000 0.820 24 V N 1.252 121.146 119.914 -0.034 0.000 3.431 24 V HA -0.030 4.090 4.120 -0.000 0.000 0.253 24 V C 0.992 177.068 176.094 -0.030 0.000 1.184 24 V CA 1.103 63.385 62.300 -0.031 0.000 1.104 24 V CB -0.894 30.908 31.823 -0.034 0.000 0.799 24 V HN 0.844 nan 8.190 nan 0.000 0.462 25 T N 1.332 115.865 114.554 -0.035 0.000 2.587 25 T HA -0.227 4.123 4.350 -0.000 0.000 0.493 25 T C -0.507 174.177 174.700 -0.027 0.000 0.797 25 T CA 0.790 62.870 62.100 -0.032 0.000 2.583 25 T CB -0.815 68.036 68.868 -0.027 0.000 1.650 25 T HN 0.596 nan 8.240 nan 0.000 0.477 26 V N 8.519 128.415 119.914 -0.029 0.000 2.277 26 V HA 0.501 4.620 4.120 -0.000 0.000 0.269 26 V C 0.791 176.875 176.094 -0.017 0.000 1.036 26 V CA -1.207 61.079 62.300 -0.023 0.000 0.821 26 V CB 0.768 32.576 31.823 -0.026 0.000 1.052 26 V HN 0.844 nan 8.190 nan 0.000 0.462 27 I N 5.388 125.951 120.570 -0.012 0.000 2.948 27 I HA 0.059 4.229 4.170 -0.000 0.000 0.303 27 I C 0.404 176.520 176.117 -0.001 0.000 1.224 27 I CA 1.059 62.355 61.300 -0.005 0.000 1.442 27 I CB 0.655 38.653 38.000 -0.003 0.000 1.328 27 I HN 0.857 nan 8.210 nan 0.000 0.578 28 E N 7.533 127.738 120.200 0.007 0.000 3.132 28 E HA 0.181 4.531 4.350 -0.000 0.000 0.241 28 E C -0.789 175.823 176.600 0.019 0.000 1.196 28 E CA -0.357 56.051 56.400 0.014 0.000 0.869 28 E CB 1.106 30.820 29.700 0.024 0.000 1.387 28 E HN 0.583 nan 8.360 nan 0.000 0.393 29 V N 2.063 121.985 119.914 0.014 0.000 3.930 29 V HA 0.023 4.143 4.120 -0.000 0.000 0.279 29 V C 0.671 176.776 176.094 0.018 0.000 1.009 29 V CA 0.242 62.551 62.300 0.016 0.000 1.018 29 V CB 0.689 32.520 31.823 0.013 0.000 1.220 29 V HN 0.630 nan 8.190 nan 0.000 0.448 30 E N -0.170 120.041 120.200 0.019 0.000 2.521 30 E HA 0.074 4.423 4.350 -0.000 0.000 0.270 30 E C 0.569 177.182 176.600 0.021 0.000 1.082 30 E CA 0.488 56.900 56.400 0.020 0.000 0.997 30 E CB 0.324 30.037 29.700 0.022 0.000 0.990 30 E HN 0.727 nan 8.360 nan 0.000 0.458 31 A N 2.879 125.712 122.820 0.021 0.000 2.042 31 A HA 0.101 4.421 4.320 -0.000 0.000 0.207 31 A C -0.262 177.339 177.584 0.028 0.000 1.598 31 A CA 0.496 52.545 52.037 0.021 0.000 0.818 31 A CB -0.233 18.776 19.000 0.016 0.000 1.169 31 A HN 0.877 nan 8.150 nan 0.000 0.548 32 N N -1.353 117.365 118.700 0.029 0.000 3.886 32 N HA -0.170 4.569 4.740 -0.000 0.000 0.294 32 N C 0.203 175.730 175.510 0.028 0.000 2.109 32 N CA 0.517 53.589 53.050 0.037 0.000 2.630 32 N CB -0.084 38.435 38.487 0.053 0.000 0.502 32 N HN 0.555 nan 8.380 nan 0.000 0.624 33 R N 3.150 123.659 120.500 0.015 0.000 2.096 33 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 33 R C 1.995 178.257 176.300 -0.063 0.000 1.139 33 R CA 2.708 58.799 56.100 -0.015 0.000 0.952 33 R CB -0.186 30.096 30.300 -0.029 0.000 0.854 33 R HN 1.122 nan 8.270 nan 0.000 0.436 34 V N -4.732 115.117 119.914 -0.107 0.000 0.735 34 V HA -0.339 3.781 4.120 -0.000 0.000 0.053 34 V C -0.262 175.524 176.094 -0.514 0.000 2.562 34 V CA 2.148 64.331 62.300 -0.195 0.000 3.564 34 V CB -1.934 29.880 31.823 -0.014 0.000 1.229 34 V HN 0.436 nan 8.190 nan 0.000 1.090 35 T N 0.589 114.920 114.554 -0.371 0.000 2.977 35 T HA 0.678 5.028 4.350 -0.000 0.000 0.345 35 T C -1.534 173.061 174.700 -0.176 0.000 1.562 35 T CA 0.024 61.915 62.100 -0.349 0.000 1.090 35 T CB 1.820 70.585 68.868 -0.171 0.000 1.383 35 T HN 0.706 nan 8.240 nan 0.000 0.484 36 Q N 1.390 121.106 119.800 -0.141 0.000 2.337 36 Q HA 0.612 4.952 4.340 -0.000 0.000 0.264 36 Q C -0.630 175.342 176.000 -0.046 0.000 1.007 36 Q CA -0.656 55.115 55.803 -0.052 0.000 0.727 36 Q CB 1.569 30.291 28.738 -0.028 0.000 1.256 36 Q HN 0.468 nan 8.270 nan 0.000 0.467 37 V N 2.399 122.286 119.914 -0.046 0.000 2.775 37 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 37 V C 0.254 176.302 176.094 -0.077 0.000 1.062 37 V CA -0.027 62.217 62.300 -0.092 0.000 1.063 37 V CB 1.015 32.738 31.823 -0.168 0.000 0.994 37 V HN 0.657 nan 8.190 nan 0.000 0.483 38 K N 1.378 121.695 120.400 -0.137 0.000 2.466 38 K HA 0.336 4.656 4.320 -0.000 0.000 0.277 38 K C 0.023 176.460 176.600 -0.272 0.000 1.039 38 K CA -0.985 55.173 56.287 -0.215 0.000 0.904 38 K CB 1.367 33.773 32.500 -0.157 0.000 1.506 38 K HN 0.495 nan 8.250 nan 0.000 0.441 39 D N 0.685 120.873 120.400 -0.353 0.000 2.143 39 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 39 D C 0.613 176.806 176.300 -0.179 0.000 1.058 39 D CA 1.078 54.909 54.000 -0.282 0.000 0.947 39 D CB -0.049 40.586 40.800 -0.275 0.000 1.269 39 D HN 0.112 nan 8.370 nan 0.000 0.498 40 L N 1.059 122.197 121.223 -0.141 0.000 2.578 40 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 40 L C 0.288 177.103 176.870 -0.092 0.000 1.227 40 L CA 0.543 55.324 54.840 -0.098 0.000 0.900 40 L CB -0.973 41.040 42.059 -0.077 0.000 1.144 40 L HN 0.480 nan 8.230 nan 0.000 0.496 41 A N 4.864 127.638 122.820 -0.077 0.000 2.443 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.686 41 A C 0.969 178.499 177.584 -0.089 0.000 0.144 41 A CA 0.591 52.587 52.037 -0.068 0.000 0.033 41 A CB -0.905 18.065 19.000 -0.050 0.000 3.972 41 A HN 1.127 nan 8.150 nan 0.000 0.548 42 N N -0.066 118.584 118.700 -0.082 0.000 2.946 42 N HA -0.285 4.455 4.740 -0.000 0.000 0.228 42 N C 0.558 175.987 175.510 -0.135 0.000 0.873 42 N CA 2.456 55.443 53.050 -0.106 0.000 1.029 42 N CB -1.316 37.102 38.487 -0.114 0.000 1.047 42 N HN 1.507 nan 8.380 nan 0.000 0.612 43 D N -2.246 118.079 120.400 -0.126 0.000 5.007 43 D HA -0.140 4.500 4.640 -0.000 0.000 0.136 43 D C 0.952 177.150 176.300 -0.171 0.000 0.632 43 D CA 1.917 55.839 54.000 -0.131 0.000 1.164 43 D CB -1.598 39.125 40.800 -0.127 0.000 0.771 43 D HN 0.416 nan 8.370 nan 0.000 0.574 44 G N -1.057 107.611 108.800 -0.219 0.000 2.543 44 G HA2 0.412 4.372 3.960 -0.000 0.000 0.267 44 G HA3 0.412 4.372 3.960 -0.000 0.000 0.267 44 G C 0.355 175.032 174.900 -0.371 0.000 1.406 44 G CA 0.390 45.312 45.100 -0.298 0.000 1.048 44 G HN 0.310 nan 8.290 nan 0.000 0.548 45 Y N 0.386 120.322 120.300 -0.607 0.000 2.337 45 Y HA 0.101 4.651 4.550 -0.000 0.000 0.247 45 Y C 1.831 177.456 175.900 -0.458 0.000 1.036 45 Y CA 1.544 59.344 58.100 -0.500 0.000 1.041 45 Y CB -0.407 37.743 38.460 -0.516 0.000 1.021 45 Y HN 0.644 nan 8.280 nan 0.000 0.473 46 R N -1.538 118.793 120.500 -0.282 0.000 3.672 46 R HA -0.004 4.336 4.340 -0.000 0.000 0.560 46 R C -0.912 175.471 176.300 0.137 0.000 0.241 46 R CA 0.553 56.659 56.100 0.010 0.000 1.736 46 R CB -1.721 28.395 30.300 -0.307 0.000 0.986 46 R HN 0.672 nan 8.270 nan 0.000 0.574 47 A N 0.313 123.280 122.820 0.245 0.000 2.333 47 A HA 0.305 4.625 4.320 -0.000 0.000 0.298 47 A C -0.189 177.544 177.584 0.248 0.000 1.239 47 A CA -0.841 51.303 52.037 0.178 0.000 0.896 47 A CB 0.393 19.472 19.000 0.132 0.000 1.421 47 A HN 0.411 nan 8.150 nan 0.000 0.433 48 I N 1.612 122.312 120.570 0.218 0.000 3.245 48 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 48 I C 0.692 176.887 176.117 0.129 0.000 1.269 48 I CA 1.399 62.841 61.300 0.238 0.000 1.383 48 I CB 0.019 38.091 38.000 0.119 0.000 1.337 48 I HN 0.874 nan 8.210 nan 0.000 0.599 49 Q N 2.959 122.822 119.800 0.106 0.000 2.598 49 Q HA 0.234 4.574 4.340 -0.000 0.000 0.237 49 Q C -2.191 173.833 176.000 0.040 0.000 0.914 49 Q CA -0.538 55.297 55.803 0.052 0.000 1.065 49 Q CB 0.557 29.320 28.738 0.041 0.000 1.586 49 Q HN 0.289 nan 8.270 nan 0.000 0.484 50 V N 2.662 122.599 119.914 0.038 0.000 2.184 50 V HA 0.210 4.330 4.120 -0.000 0.000 0.262 50 V C 0.462 176.572 176.094 0.026 0.000 1.209 50 V CA -0.225 62.095 62.300 0.034 0.000 1.070 50 V CB 0.405 32.255 31.823 0.045 0.000 1.244 50 V HN 0.789 nan 8.190 nan 0.000 0.477 51 T N 3.640 118.203 114.554 0.015 0.000 4.622 51 T HA 0.208 4.558 4.350 -0.000 0.000 0.223 51 T C 0.939 175.647 174.700 0.013 0.000 0.939 51 T CA 0.692 62.800 62.100 0.014 0.000 1.070 51 T CB -0.489 68.382 68.868 0.006 0.000 1.391 51 T HN 0.939 nan 8.240 nan 0.000 1.063 52 T N -1.832 112.733 114.554 0.018 0.000 2.544 52 T HA 0.628 4.978 4.350 -0.000 0.000 0.192 52 T C 1.004 175.715 174.700 0.020 0.000 0.796 52 T CA -0.013 62.097 62.100 0.016 0.000 1.371 52 T CB 0.690 69.567 68.868 0.014 0.000 2.042 52 T HN 0.443 nan 8.240 nan 0.000 0.424 53 G N 0.719 109.531 108.800 0.019 0.000 2.155 53 G HA2 0.372 4.332 3.960 -0.000 0.000 0.130 53 G HA3 0.372 4.332 3.960 -0.000 0.000 0.130 53 G C 0.207 175.116 174.900 0.014 0.000 1.027 53 G CA 0.064 45.177 45.100 0.020 0.000 0.705 53 G HN 1.323 nan 8.290 nan 0.000 0.496 54 A N 0.796 123.622 122.820 0.011 0.000 2.548 54 A HA 0.487 4.806 4.320 -0.000 0.000 0.247 54 A C 0.862 178.450 177.584 0.006 0.000 1.067 54 A CA 0.707 52.749 52.037 0.008 0.000 0.757 54 A CB 0.034 19.038 19.000 0.006 0.000 0.996 54 A HN 0.608 nan 8.150 nan 0.000 0.504 55 K N 2.137 122.540 120.400 0.006 0.000 2.405 55 K HA -0.006 4.314 4.320 -0.000 0.000 0.273 55 K C 0.136 176.736 176.600 0.001 0.000 1.116 55 K CA 0.813 57.102 56.287 0.004 0.000 1.155 55 K CB 0.168 32.671 32.500 0.005 0.000 0.858 55 K HN 0.590 nan 8.250 nan 0.000 0.477 56 K N 3.139 123.537 120.400 -0.003 0.000 2.606 56 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 56 K C 0.619 177.213 176.600 -0.010 0.000 1.048 56 K CA -0.262 56.021 56.287 -0.006 0.000 1.017 56 K CB 0.463 32.958 32.500 -0.007 0.000 1.413 56 K HN 0.634 nan 8.250 nan 0.000 0.568 57 A N 2.672 125.489 122.820 -0.006 0.000 1.865 57 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 57 A C 0.364 177.943 177.584 -0.007 0.000 1.191 57 A CA 1.327 53.360 52.037 -0.006 0.000 0.623 57 A CB -0.331 18.669 19.000 -0.001 0.000 0.826 57 A HN 0.643 nan 8.150 nan 0.000 0.444 58 N N -0.074 118.623 118.700 -0.004 0.000 2.462 58 N HA 0.538 5.278 4.740 -0.000 0.000 0.242 58 N C -0.424 175.084 175.510 -0.005 0.000 1.010 58 N CA -0.138 52.910 53.050 -0.004 0.000 0.939 58 N CB 1.226 39.713 38.487 -0.000 0.000 1.127 58 N HN 0.415 nan 8.380 nan 0.000 0.509 59 R N 1.045 121.540 120.500 -0.007 0.000 2.698 59 R HA 0.469 4.809 4.340 -0.000 0.000 0.275 59 R C -1.186 175.112 176.300 -0.004 0.000 1.001 59 R CA -0.900 55.196 56.100 -0.007 0.000 0.896 59 R CB 0.744 31.034 30.300 -0.016 0.000 1.218 59 R HN 0.232 nan 8.270 nan 0.000 0.462 60 V N 1.421 121.336 119.914 0.002 0.000 2.901 60 V HA 0.089 4.209 4.120 -0.000 0.000 0.307 60 V C 1.503 177.601 176.094 0.007 0.000 1.084 60 V CA 0.554 62.857 62.300 0.006 0.000 1.184 60 V CB 0.694 32.523 31.823 0.010 0.000 0.941 60 V HN 0.985 nan 8.190 nan 0.000 0.493 61 T N 2.674 117.234 114.554 0.009 0.000 2.607 61 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 61 T C 1.878 176.592 174.700 0.023 0.000 1.049 61 T CA 2.427 64.535 62.100 0.014 0.000 1.162 61 T CB -0.366 68.510 68.868 0.014 0.000 0.863 61 T HN 0.965 nan 8.240 nan 0.000 0.424 62 K N 1.006 121.422 120.400 0.026 0.000 2.089 62 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 62 K C -0.359 176.271 176.600 0.050 0.000 1.048 62 K CA 1.675 57.984 56.287 0.037 0.000 0.926 62 K CB -2.167 30.352 32.500 0.032 0.000 0.714 62 K HN 0.405 nan 8.250 nan 0.000 0.448 63 P HA -0.093 nan 4.420 nan 0.000 0.216 63 P C 1.461 178.775 177.300 0.023 0.000 1.153 63 P CA 1.117 64.240 63.100 0.039 0.000 0.844 63 P CB -0.033 31.681 31.700 0.024 0.000 0.787 64 E N -0.280 119.914 120.200 -0.010 0.000 2.267 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 64 E C 1.527 178.112 176.600 -0.026 0.000 0.998 64 E CA 1.054 57.403 56.400 -0.085 0.000 0.830 64 E CB -0.320 29.347 29.700 -0.056 0.000 0.751 64 E HN 0.108 nan 8.360 nan 0.000 0.491 65 A N -0.218 122.668 122.820 0.110 0.000 2.220 65 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 65 A C 2.108 179.877 177.584 0.307 0.000 1.176 65 A CA 0.512 52.686 52.037 0.228 0.000 0.834 65 A CB -0.124 18.942 19.000 0.110 0.000 0.868 65 A HN 0.346 nan 8.150 nan 0.000 0.488 66 G N 0.313 109.256 108.800 0.238 0.000 2.527 66 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 66 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 66 G C 0.710 175.852 174.900 0.403 0.000 1.117 66 G CA 0.940 46.190 45.100 0.250 0.000 0.759 66 G HN 0.805 nan 8.290 nan 0.000 0.556 67 H N -1.878 117.343 119.070 0.252 0.000 2.463 67 H HA 0.645 5.201 4.556 -0.000 0.000 0.332 67 H C -1.823 173.748 175.328 0.406 0.000 1.127 67 H CA -2.795 53.463 56.048 0.349 0.000 1.238 67 H CB 1.388 31.281 29.762 0.218 0.000 1.478 67 H HN -0.045 nan 8.280 nan 0.000 0.499 68 F N 2.047 121.979 119.950 -0.031 0.000 3.572 68 F HA 0.510 5.037 4.527 -0.000 0.000 0.375 68 F C -1.244 173.837 175.800 -1.198 0.000 1.152 68 F CA 0.265 57.857 58.000 -0.680 0.000 1.445 68 F CB 0.104 38.749 39.000 -0.592 0.000 1.917 68 F HN 1.049 nan 8.300 nan 0.000 0.797 69 A N 4.357 126.441 122.820 -1.228 0.000 1.790 69 A HA 0.458 4.778 4.320 -0.000 0.000 0.156 69 A C 0.170 177.390 177.584 -0.607 0.000 1.550 69 A CA -0.170 51.293 52.037 -0.957 0.000 2.855 69 A CB 0.431 19.192 19.000 -0.399 0.000 3.052 69 A HN 0.236 nan 8.150 nan 0.000 1.297 70 K N -0.031 120.190 120.400 -0.299 0.000 2.218 70 K HA 0.460 4.780 4.320 -0.000 0.000 0.222 70 K C 2.092 178.624 176.600 -0.112 0.000 1.030 70 K CA 1.187 57.363 56.287 -0.185 0.000 0.946 70 K CB -1.181 31.253 32.500 -0.109 0.000 1.000 70 K HN 0.608 nan 8.250 nan 0.000 0.461 71 A N 0.683 123.475 122.820 -0.048 0.000 2.067 71 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 71 A C 1.576 179.185 177.584 0.043 0.000 1.158 71 A CA 2.314 54.351 52.037 0.001 0.000 0.661 71 A CB -0.739 18.274 19.000 0.021 0.000 0.801 71 A HN 0.550 nan 8.150 nan 0.000 0.452 72 G N -1.830 106.996 108.800 0.044 0.000 4.933 72 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.285 72 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.285 72 G C 0.595 175.696 174.900 0.335 0.000 1.596 72 G CA 0.463 45.681 45.100 0.197 0.000 1.081 72 G HN 1.763 nan 8.290 nan 0.000 0.710 73 V N 0.185 120.246 119.914 0.244 0.000 3.718 73 V HA 0.046 4.165 4.120 -0.000 0.000 0.530 73 V C -0.043 176.120 176.094 0.116 0.000 0.682 73 V CA 2.065 64.451 62.300 0.144 0.000 2.090 73 V CB -0.349 31.540 31.823 0.110 0.000 2.494 73 V HN 1.505 nan 8.190 nan 0.000 0.517 74 E N 0.746 120.969 120.200 0.039 0.000 2.340 74 E HA 0.804 5.154 4.350 -0.000 0.000 0.273 74 E C 0.100 176.709 176.600 0.016 0.000 0.891 74 E CA 0.006 56.405 56.400 -0.001 0.000 0.757 74 E CB 2.320 31.977 29.700 -0.072 0.000 1.231 74 E HN 1.075 nan 8.360 nan 0.000 0.439 75 A N 1.912 124.743 122.820 0.019 0.000 2.446 75 A HA 0.849 5.169 4.320 -0.000 0.000 0.199 75 A C 0.726 178.319 177.584 0.015 0.000 1.677 75 A CA 0.711 52.760 52.037 0.020 0.000 1.600 75 A CB 0.394 19.412 19.000 0.030 0.000 1.583 75 A HN 0.756 nan 8.150 nan 0.000 0.551 76 G N -0.529 108.283 108.800 0.021 0.000 4.302 76 G HA2 0.246 4.206 3.960 -0.000 0.000 0.137 76 G HA3 0.246 4.206 3.960 -0.000 0.000 0.137 76 G C 0.607 175.523 174.900 0.026 0.000 1.147 76 G CA 0.465 45.576 45.100 0.019 0.000 1.041 76 G HN 0.872 nan 8.290 nan 0.000 0.344 77 R N 0.429 120.943 120.500 0.022 0.000 3.160 77 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 77 R C 0.368 176.691 176.300 0.039 0.000 1.167 77 R CA 0.598 56.713 56.100 0.025 0.000 1.124 77 R CB -0.099 30.207 30.300 0.011 0.000 1.034 77 R HN 1.166 nan 8.270 nan 0.000 0.536 78 G N -0.204 108.622 108.800 0.043 0.000 2.287 78 G HA2 0.358 4.318 3.960 -0.000 0.000 0.303 78 G HA3 0.358 4.318 3.960 -0.000 0.000 0.303 78 G C -1.643 173.311 174.900 0.090 0.000 2.212 78 G CA -0.663 44.482 45.100 0.075 0.000 0.928 78 G HN 0.410 nan 8.290 nan 0.000 0.440 79 L N 1.982 123.221 121.223 0.028 0.000 2.585 79 L HA 1.004 5.344 4.340 -0.000 0.000 0.260 79 L C -0.382 176.483 176.870 -0.008 0.000 1.085 79 L CA -0.777 53.977 54.840 -0.143 0.000 0.913 79 L CB 1.371 43.282 42.059 -0.247 0.000 1.638 79 L HN 0.667 nan 8.230 nan 0.000 0.531 80 W N -1.247 120.078 121.300 0.042 0.000 2.882 80 W HA 0.316 4.975 4.660 -0.000 0.000 0.382 80 W C -0.771 175.797 176.519 0.081 0.000 1.143 80 W CA -0.339 57.040 57.345 0.057 0.000 1.155 80 W CB 1.053 30.557 29.460 0.073 0.000 1.466 80 W HN 0.484 nan 8.180 nan 0.000 0.570 81 E N 0.148 120.643 120.200 0.491 0.000 2.831 81 E HA 0.580 4.930 4.350 -0.000 0.000 0.254 81 E C -0.356 176.717 176.600 0.787 0.000 1.015 81 E CA 0.923 57.550 56.400 0.378 0.000 1.016 81 E CB 0.729 30.536 29.700 0.178 0.000 2.665 81 E HN 0.332 nan 8.360 nan 0.000 0.583 82 F N -1.424 118.653 119.950 0.212 0.000 4.171 82 F HA 0.143 4.670 4.527 -0.000 0.000 0.269 82 F C -1.227 174.445 175.800 -0.214 0.000 0.695 82 F CA 0.022 58.095 58.000 0.122 0.000 0.770 82 F CB -0.321 38.770 39.000 0.152 0.000 2.448 82 F HN 0.096 nan 8.300 nan 0.000 0.331 83 R N 2.407 122.845 120.500 -0.103 0.000 2.623 83 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 83 R C -0.655 175.428 176.300 -0.360 0.000 1.043 83 R CA 0.923 56.665 56.100 -0.597 0.000 1.083 83 R CB 0.668 30.858 30.300 -0.182 0.000 0.974 83 R HN 0.666 nan 8.270 nan 0.000 0.436 84 L N 2.202 123.156 121.223 -0.449 0.000 2.068 84 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 84 L C -1.378 175.403 176.870 -0.149 0.000 0.541 84 L CA 0.735 55.457 54.840 -0.197 0.000 1.205 84 L CB -0.517 41.473 42.059 -0.115 0.000 1.668 84 L HN 0.800 nan 8.230 nan 0.000 0.338 85 A N 0.152 122.926 122.820 -0.077 0.000 2.317 85 A HA 0.460 4.780 4.320 -0.000 0.000 0.225 85 A C -0.496 177.089 177.584 0.002 0.000 2.493 85 A CA -0.189 51.840 52.037 -0.012 0.000 1.840 85 A CB -0.560 18.438 19.000 -0.003 0.000 0.584 85 A HN 0.353 nan 8.150 nan 0.000 0.821 86 E N 0.370 120.571 120.200 0.001 0.000 2.408 86 E HA 0.503 4.853 4.350 -0.000 0.000 0.259 86 E C 1.387 178.001 176.600 0.023 0.000 1.110 86 E CA 1.279 57.685 56.400 0.011 0.000 0.929 86 E CB 0.601 30.311 29.700 0.016 0.000 0.971 86 E HN 0.591 nan 8.360 nan 0.000 0.438 87 G N 1.085 109.896 108.800 0.018 0.000 2.443 87 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.286 87 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.286 87 G C -0.268 174.648 174.900 0.027 0.000 1.393 87 G CA -0.122 44.992 45.100 0.023 0.000 1.080 87 G HN 0.539 nan 8.290 nan 0.000 0.566 88 E N -0.503 119.719 120.200 0.036 0.000 2.734 88 E HA 0.248 4.598 4.350 -0.000 0.000 0.211 88 E C 0.416 177.066 176.600 0.082 0.000 0.991 88 E CA -0.248 56.180 56.400 0.048 0.000 1.065 88 E CB 0.564 30.304 29.700 0.067 0.000 1.047 88 E HN 0.499 nan 8.360 nan 0.000 0.470 89 E N -0.417 119.818 120.200 0.060 0.000 2.849 89 E HA 0.166 4.516 4.350 -0.000 0.000 0.288 89 E C -0.085 176.609 176.600 0.156 0.000 1.469 89 E CA 0.585 57.048 56.400 0.104 0.000 1.339 89 E CB 0.280 30.015 29.700 0.058 0.000 0.972 89 E HN 0.039 nan 8.360 nan 0.000 0.619 90 F N -2.117 117.831 119.950 -0.002 0.000 3.754 90 F HA 0.233 4.760 4.527 -0.000 0.000 0.316 90 F C -0.186 175.633 175.800 0.032 0.000 1.326 90 F CA -0.527 57.483 58.000 0.017 0.000 0.958 90 F CB 0.482 39.467 39.000 -0.025 0.000 1.703 90 F HN 0.186 nan 8.300 nan 0.000 0.497 91 T N 2.157 116.871 114.554 0.267 0.000 3.579 91 T HA 0.593 4.942 4.350 -0.000 0.000 0.328 91 T C -0.744 174.033 174.700 0.128 0.000 1.481 91 T CA -0.199 61.996 62.100 0.160 0.000 1.144 91 T CB -1.050 67.918 68.868 0.166 0.000 1.205 91 T HN 0.657 nan 8.240 nan 0.000 0.812 92 V N -2.899 117.077 119.914 0.103 0.000 3.300 92 V HA 0.902 5.022 4.120 -0.000 0.000 0.289 92 V C 0.151 176.279 176.094 0.056 0.000 1.533 92 V CA -0.789 61.549 62.300 0.063 0.000 1.059 92 V CB 0.949 32.800 31.823 0.046 0.000 1.161 92 V HN 1.001 nan 8.190 nan 0.000 0.462 93 G N 1.086 109.907 108.800 0.034 0.000 2.438 93 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.272 93 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.272 93 G C -0.087 174.828 174.900 0.026 0.000 0.991 93 G CA 0.788 45.904 45.100 0.028 0.000 1.348 93 G HN 1.501 nan 8.290 nan 0.000 0.483 94 Q N 0.448 120.260 119.800 0.021 0.000 2.432 94 Q HA 0.461 4.801 4.340 -0.000 0.000 0.264 94 Q C 1.292 177.299 176.000 0.012 0.000 1.035 94 Q CA 0.424 56.238 55.803 0.019 0.000 0.908 94 Q CB 0.720 29.467 28.738 0.016 0.000 1.280 94 Q HN 0.638 nan 8.270 nan 0.000 0.455 95 S N 2.431 118.138 115.700 0.010 0.000 2.646 95 S HA 0.496 4.966 4.470 -0.000 0.000 0.192 95 S C 0.196 174.794 174.600 -0.003 0.000 1.218 95 S CA -0.156 58.045 58.200 0.002 0.000 1.545 95 S CB 0.247 63.449 63.200 0.005 0.000 0.737 95 S HN 0.592 nan 8.310 nan 0.000 0.467 96 I N -0.559 120.007 120.570 -0.006 0.000 3.149 96 I HA 0.305 4.475 4.170 -0.000 0.000 0.310 96 I C 0.219 176.344 176.117 0.013 0.000 1.343 96 I CA -0.457 60.839 61.300 -0.006 0.000 0.955 96 I CB 1.886 39.865 38.000 -0.034 0.000 1.309 96 I HN 0.505 nan 8.210 nan 0.000 0.478 97 S N 0.979 116.697 115.700 0.030 0.000 2.511 97 S HA 0.213 4.683 4.470 -0.000 0.000 0.214 97 S C 0.348 175.028 174.600 0.134 0.000 0.997 97 S CA 0.048 58.289 58.200 0.069 0.000 0.908 97 S CB 0.198 63.433 63.200 0.059 0.000 0.803 97 S HN 0.359 nan 8.310 nan 0.000 0.504 98 V N 3.002 122.953 119.914 0.062 0.000 2.219 98 V HA 0.381 4.501 4.120 -0.000 0.000 0.267 98 V C 0.052 175.930 176.094 -0.361 0.000 1.266 98 V CA -0.696 61.613 62.300 0.015 0.000 1.270 98 V CB 0.035 31.857 31.823 -0.001 0.000 1.356 98 V HN 0.308 nan 8.190 nan 0.000 0.490 99 E N 2.144 122.102 120.200 -0.403 0.000 2.442 99 E HA 0.067 4.417 4.350 -0.000 0.000 0.260 99 E C -0.002 175.941 176.600 -1.095 0.000 1.148 99 E CA -0.238 55.869 56.400 -0.489 0.000 0.976 99 E CB 0.541 30.158 29.700 -0.139 0.000 0.967 99 E HN 0.418 nan 8.360 nan 0.000 0.454 100 L N 5.345 126.216 121.223 -0.587 0.000 2.363 100 L HA 0.161 4.501 4.340 -0.000 0.000 0.286 100 L C -0.854 175.799 176.870 -0.362 0.000 1.106 100 L CA 0.316 54.858 54.840 -0.497 0.000 0.859 100 L CB -0.986 40.941 42.059 -0.221 0.000 1.223 100 L HN 0.697 nan 8.230 nan 0.000 0.446 101 F N 2.995 122.939 119.950 -0.009 0.000 2.936 101 F HA 0.645 5.172 4.527 -0.000 0.000 0.334 101 F C 0.701 176.496 175.800 -0.008 0.000 1.170 101 F CA -0.444 57.550 58.000 -0.010 0.000 1.104 101 F CB -1.485 37.508 39.000 -0.012 0.000 1.216 101 F HN 0.561 nan 8.300 nan 0.000 0.518 102 A N 1.231 124.198 122.820 0.245 0.000 5.700 102 A HA -0.321 3.998 4.320 -0.000 0.000 0.288 102 A C 0.878 178.621 177.584 0.266 0.000 2.009 102 A CA 2.031 54.178 52.037 0.183 0.000 0.716 102 A CB -1.792 17.272 19.000 0.106 0.000 1.208 102 A HN 0.397 nan 8.150 nan 0.000 0.371 103 D N -1.978 118.504 120.400 0.136 0.000 2.470 103 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 103 D C 0.551 176.867 176.300 0.027 0.000 1.054 103 D CA 1.321 55.370 54.000 0.082 0.000 0.896 103 D CB 0.476 41.308 40.800 0.054 0.000 1.118 103 D HN 1.115 nan 8.370 nan 0.000 0.497 104 V N -0.216 119.718 119.914 0.033 0.000 2.260 104 V HA 0.513 4.633 4.120 -0.000 0.000 0.263 104 V C -0.169 175.933 176.094 0.013 0.000 1.036 104 V CA -0.839 61.466 62.300 0.009 0.000 0.874 104 V CB 0.721 32.550 31.823 0.009 0.000 1.116 104 V HN -0.170 nan 8.190 nan 0.000 0.454 105 K N 1.968 122.371 120.400 0.004 0.000 2.444 105 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 105 K C -0.803 175.785 176.600 -0.020 0.000 0.993 105 K CA -0.937 55.358 56.287 0.012 0.000 0.847 105 K CB 2.048 34.584 32.500 0.060 0.000 1.340 105 K HN 0.421 nan 8.250 nan 0.000 0.446 106 K N 2.052 122.445 120.400 -0.012 0.000 2.211 106 K HA 0.281 4.601 4.320 -0.000 0.000 0.275 106 K C -0.143 176.442 176.600 -0.026 0.000 1.024 106 K CA -0.583 55.688 56.287 -0.026 0.000 0.887 106 K CB 1.304 33.793 32.500 -0.018 0.000 1.084 106 K HN 0.332 nan 8.250 nan 0.000 0.463 107 V N 0.784 120.669 119.914 -0.047 0.000 3.403 107 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 107 V C -0.120 175.954 176.094 -0.034 0.000 1.060 107 V CA -0.692 61.581 62.300 -0.044 0.000 1.053 107 V CB 0.657 32.434 31.823 -0.076 0.000 1.198 107 V HN 0.638 nan 8.190 nan 0.000 0.447 108 D N -0.283 120.097 120.400 -0.033 0.000 2.656 108 D HA 0.361 5.001 4.640 -0.000 0.000 0.303 108 D C -0.532 175.746 176.300 -0.037 0.000 1.199 108 D CA -0.171 53.809 54.000 -0.033 0.000 0.797 108 D CB 0.888 41.670 40.800 -0.031 0.000 1.170 108 D HN 0.309 nan 8.370 nan 0.000 0.509 109 V N 0.962 120.853 119.914 -0.038 0.000 2.681 109 V HA 0.077 4.197 4.120 -0.000 0.000 0.306 109 V C 0.738 176.809 176.094 -0.037 0.000 1.077 109 V CA 0.667 62.944 62.300 -0.038 0.000 1.224 109 V CB 0.507 32.308 31.823 -0.037 0.000 0.879 109 V HN 0.365 nan 8.190 nan 0.000 0.494 110 T N 4.056 118.586 114.554 -0.040 0.000 2.949 110 T HA 0.669 5.019 4.350 -0.000 0.000 0.300 110 T C 0.255 174.933 174.700 -0.037 0.000 0.988 110 T CA 0.054 62.130 62.100 -0.040 0.000 0.993 110 T CB 1.506 70.343 68.868 -0.052 0.000 0.984 110 T HN 1.090 nan 8.240 nan 0.000 0.442 111 G N 1.283 110.066 108.800 -0.028 0.000 3.022 111 G HA2 0.739 4.699 3.960 -0.000 0.000 0.284 111 G HA3 0.739 4.699 3.960 -0.000 0.000 0.284 111 G C -0.672 174.218 174.900 -0.017 0.000 1.375 111 G CA -0.785 44.301 45.100 -0.023 0.000 0.902 111 G HN 0.685 nan 8.290 nan 0.000 0.538 112 T N -1.022 113.525 114.554 -0.013 0.000 2.749 112 T HA 0.545 4.894 4.350 -0.000 0.000 0.287 112 T C 0.742 175.439 174.700 -0.004 0.000 0.970 112 T CA 0.113 62.209 62.100 -0.007 0.000 0.980 112 T CB 0.903 69.768 68.868 -0.005 0.000 0.924 112 T HN 1.296 nan 8.240 nan 0.000 0.456 113 S N 2.878 118.577 115.700 -0.002 0.000 2.550 113 S HA 0.080 4.550 4.470 -0.000 0.000 0.285 113 S C 0.445 175.046 174.600 0.003 0.000 1.326 113 S CA -0.585 57.616 58.200 0.001 0.000 1.037 113 S CB 0.155 63.358 63.200 0.006 0.000 0.838 113 S HN 0.897 nan 8.310 nan 0.000 0.519 114 K N 0.996 121.397 120.400 0.003 0.000 2.188 114 K HA 0.433 4.753 4.320 -0.000 0.000 0.246 114 K C 0.450 177.056 176.600 0.009 0.000 1.026 114 K CA 0.709 56.999 56.287 0.005 0.000 0.871 114 K CB -0.130 32.372 32.500 0.004 0.000 1.042 114 K HN 0.888 nan 8.250 nan 0.000 0.509 115 G N 1.896 110.703 108.800 0.012 0.000 2.660 115 G HA2 0.231 4.191 3.960 -0.000 0.000 0.305 115 G HA3 0.231 4.191 3.960 -0.000 0.000 0.305 115 G C -0.268 174.646 174.900 0.024 0.000 1.329 115 G CA -0.553 44.557 45.100 0.017 0.000 1.000 115 G HN 0.482 nan 8.290 nan 0.000 0.514 116 K N 1.530 121.949 120.400 0.031 0.000 1.984 116 K HA 0.369 4.689 4.320 -0.000 0.000 0.209 116 K C 1.711 178.344 176.600 0.056 0.000 1.046 116 K CA 1.655 57.967 56.287 0.042 0.000 0.934 116 K CB -0.363 32.168 32.500 0.052 0.000 0.717 116 K HN 1.110 nan 8.250 nan 0.000 0.438 117 G N -1.066 107.772 108.800 0.064 0.000 2.352 117 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.324 117 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.324 117 G C -0.929 174.054 174.900 0.140 0.000 1.249 117 G CA -0.586 44.562 45.100 0.081 0.000 1.053 117 G HN 0.172 nan 8.290 nan 0.000 0.492 118 F N 1.666 121.628 119.950 0.020 0.000 2.629 118 F HA 0.380 4.907 4.527 -0.000 0.000 0.377 118 F C 0.902 176.718 175.800 0.027 0.000 1.101 118 F CA 0.805 58.819 58.000 0.023 0.000 1.301 118 F CB 0.389 39.401 39.000 0.020 0.000 1.062 118 F HN 1.105 nan 8.300 nan 0.000 0.583 119 A N 4.670 127.834 122.820 0.573 0.000 2.486 119 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 119 A C -0.229 177.522 177.584 0.279 0.000 1.048 119 A CA -0.168 52.042 52.037 0.288 0.000 0.696 119 A CB 0.862 19.971 19.000 0.182 0.000 1.278 119 A HN 0.996 nan 8.150 nan 0.000 0.405 120 G N -0.276 108.610 108.800 0.144 0.000 2.712 120 G HA2 0.358 4.317 3.960 -0.000 0.000 0.258 120 G HA3 0.358 4.317 3.960 -0.000 0.000 0.258 120 G C 1.079 176.071 174.900 0.154 0.000 1.241 120 G CA 0.656 45.827 45.100 0.119 0.000 0.923 120 G HN 1.365 nan 8.290 nan 0.000 0.548 121 T N -1.667 112.974 114.554 0.143 0.000 3.085 121 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 121 T C 2.182 176.991 174.700 0.181 0.000 1.127 121 T CA 1.314 63.516 62.100 0.169 0.000 1.103 121 T CB -0.127 68.829 68.868 0.146 0.000 0.921 121 T HN 0.128 nan 8.240 nan 0.000 0.510 122 V N 0.955 120.957 119.914 0.147 0.000 2.346 122 V HA 0.048 4.168 4.120 -0.000 0.000 0.244 122 V C 2.611 178.770 176.094 0.108 0.000 1.037 122 V CA 1.958 64.341 62.300 0.139 0.000 1.029 122 V CB -0.452 31.451 31.823 0.133 0.000 0.663 122 V HN 0.467 nan 8.190 nan 0.000 0.454 123 K N -0.568 119.892 120.400 0.099 0.000 2.166 123 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 123 K C 2.443 179.096 176.600 0.088 0.000 1.052 123 K CA 0.343 56.673 56.287 0.071 0.000 0.969 123 K CB 0.001 32.541 32.500 0.065 0.000 0.761 123 K HN 0.113 nan 8.250 nan 0.000 0.459 124 R N -0.061 120.525 120.500 0.143 0.000 2.082 124 R HA -0.127 4.212 4.340 -0.000 0.000 0.234 124 R C 0.460 176.915 176.300 0.259 0.000 1.136 124 R CA 1.163 57.375 56.100 0.187 0.000 0.935 124 R CB -0.268 30.158 30.300 0.210 0.000 0.842 124 R HN 0.346 nan 8.270 nan 0.000 0.430 125 W N 1.125 122.467 121.300 0.070 0.000 2.702 125 W HA 0.141 4.801 4.660 -0.001 0.000 0.331 125 W C -0.404 176.152 176.519 0.062 0.000 1.049 125 W CA -0.716 56.672 57.345 0.072 0.000 1.230 125 W CB 0.957 30.485 29.460 0.113 0.000 1.408 125 W HN 0.108 nan 8.180 nan 0.000 0.492 126 N N 2.834 121.264 118.700 -0.450 0.000 2.666 126 N HA -0.116 4.624 4.740 -0.000 0.000 0.194 126 N C -0.337 175.077 175.510 -0.160 0.000 1.220 126 N CA 0.714 53.574 53.050 -0.316 0.000 0.928 126 N CB -0.330 37.864 38.487 -0.487 0.000 0.997 126 N HN 0.089 nan 8.380 nan 0.000 0.447 127 F N 2.604 122.683 119.950 0.214 0.000 2.334 127 F HA 0.458 4.985 4.527 -0.000 0.000 0.367 127 F C 0.746 176.655 175.800 0.182 0.000 1.115 127 F CA -0.892 57.267 58.000 0.264 0.000 1.116 127 F CB 0.204 39.474 39.000 0.449 0.000 1.230 127 F HN 0.012 nan 8.300 nan 0.000 0.484 128 R N 2.033 122.743 120.500 0.350 0.000 3.086 128 R HA 0.469 4.809 4.340 -0.000 0.000 0.286 128 R C -1.179 175.164 176.300 0.072 0.000 0.958 128 R CA -0.002 56.207 56.100 0.181 0.000 0.822 128 R CB 0.969 31.369 30.300 0.165 0.000 1.382 128 R HN 0.521 nan 8.270 nan 0.000 0.519 129 T N -1.400 113.067 114.554 -0.145 0.000 2.521 129 T HA 0.143 4.493 4.350 -0.000 0.000 0.181 129 T C -1.530 172.537 174.700 -1.056 0.000 1.985 129 T CA 1.364 63.084 62.100 -0.634 0.000 0.911 129 T CB -0.889 67.852 68.868 -0.211 0.000 2.378 129 T HN 1.076 nan 8.240 nan 0.000 0.318 130 Q N 1.169 120.674 119.800 -0.491 0.000 2.934 130 Q HA 0.053 4.393 4.340 -0.000 0.000 0.027 130 Q C -1.507 174.413 176.000 -0.134 0.000 1.621 130 Q CA 0.989 56.648 55.803 -0.240 0.000 0.227 130 Q CB -0.544 28.096 28.738 -0.163 0.000 2.499 130 Q HN 0.931 nan 8.270 nan 0.000 0.316 131 D N 0.401 120.800 120.400 -0.002 0.000 2.539 131 D HA 0.692 5.332 4.640 -0.000 0.000 0.280 131 D C -0.049 176.304 176.300 0.088 0.000 1.208 131 D CA 0.056 54.096 54.000 0.066 0.000 1.088 131 D CB 0.849 41.679 40.800 0.050 0.000 1.149 131 D HN 0.802 nan 8.370 nan 0.000 0.596 132 A N -1.215 121.653 122.820 0.079 0.000 2.624 132 A HA 0.201 4.521 4.320 -0.000 0.000 0.287 132 A C 1.251 178.868 177.584 0.054 0.000 1.087 132 A CA -0.191 51.884 52.037 0.064 0.000 0.964 132 A CB 0.052 19.086 19.000 0.057 0.000 1.231 132 A HN 0.510 nan 8.150 nan 0.000 0.551 133 T N -0.404 114.192 114.554 0.071 0.000 2.985 133 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 133 T C 0.487 175.280 174.700 0.154 0.000 1.076 133 T CA 1.204 63.357 62.100 0.089 0.000 1.135 133 T CB -0.159 68.759 68.868 0.084 0.000 0.890 133 T HN 0.650 nan 8.240 nan 0.000 0.480 134 H N -2.363 116.716 119.070 0.016 0.000 2.935 134 H HA 0.373 4.930 4.556 0.001 0.000 0.297 134 H C -0.151 175.185 175.328 0.013 0.000 1.423 134 H CA 0.215 56.271 56.048 0.012 0.000 1.161 134 H CB 0.997 30.765 29.762 0.009 0.000 1.841 134 H HN 0.276 nan 8.280 nan 0.000 0.506 135 G N 2.496 111.354 108.800 0.095 0.000 2.381 135 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.281 135 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.281 135 G C 0.613 175.528 174.900 0.025 0.000 0.984 135 G CA 0.747 45.909 45.100 0.103 0.000 1.339 135 G HN 0.633 nan 8.290 nan 0.000 0.485 136 N N 0.189 118.870 118.700 -0.031 0.000 2.512 136 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 136 N C 2.463 177.972 175.510 -0.001 0.000 1.073 136 N CA 1.480 54.519 53.050 -0.019 0.000 0.911 136 N CB 0.015 38.476 38.487 -0.044 0.000 0.964 136 N HN 0.680 nan 8.380 nan 0.000 0.447 137 S N 0.017 115.719 115.700 0.003 0.000 2.354 137 S HA -0.175 4.294 4.470 -0.000 0.000 0.219 137 S C 1.180 175.788 174.600 0.013 0.000 1.035 137 S CA 0.602 58.806 58.200 0.007 0.000 1.037 137 S CB -0.489 62.718 63.200 0.011 0.000 0.956 137 S HN 0.324 nan 8.310 nan 0.000 0.428 138 L N 2.493 123.728 121.223 0.020 0.000 2.466 138 L HA 0.419 4.759 4.340 -0.000 0.000 0.248 138 L C 0.261 177.148 176.870 0.029 0.000 1.240 138 L CA -0.092 54.761 54.840 0.021 0.000 1.180 138 L CB -0.049 42.021 42.059 0.019 0.000 1.413 138 L HN 0.121 nan 8.230 nan 0.000 0.406 139 S N 0.328 116.050 115.700 0.037 0.000 2.632 139 S HA -0.000 4.469 4.470 -0.000 0.000 0.254 139 S C 0.370 175.024 174.600 0.090 0.000 1.291 139 S CA -0.408 57.828 58.200 0.060 0.000 0.974 139 S CB 0.205 63.439 63.200 0.057 0.000 1.016 139 S HN 0.624 nan 8.310 nan 0.000 0.579 140 H N 2.111 121.191 119.070 0.017 0.000 3.901 140 H HA 0.123 4.679 4.556 -0.000 0.000 0.233 140 H C 0.657 175.998 175.328 0.023 0.000 1.479 140 H CA 0.758 56.820 56.048 0.024 0.000 1.555 140 H CB -0.544 29.230 29.762 0.020 0.000 1.802 140 H HN 0.351 nan 8.280 nan 0.000 0.666 141 R N 1.378 121.957 120.500 0.132 0.000 5.346 141 R HA 0.003 4.343 4.340 -0.000 0.000 0.089 141 R C 0.038 176.374 176.300 0.059 0.000 0.653 141 R CA 0.566 56.739 56.100 0.122 0.000 0.754 141 R CB -0.247 30.107 30.300 0.091 0.000 0.957 141 R HN 0.173 nan 8.270 nan 0.000 0.374 142 V N 5.057 124.995 119.914 0.040 0.000 2.752 142 V HA 0.049 4.168 4.120 -0.000 0.000 0.306 142 V C -1.471 174.637 176.094 0.023 0.000 1.099 142 V CA -0.552 61.766 62.300 0.029 0.000 1.240 142 V CB -0.557 31.277 31.823 0.018 0.000 0.887 142 V HN 0.378 nan 8.190 nan 0.000 0.499 143 P HA 0.290 nan 4.420 nan 0.000 0.307 143 P C 0.531 177.837 177.300 0.010 0.000 1.306 143 P CA 0.035 63.149 63.100 0.024 0.000 0.742 143 P CB 0.857 32.580 31.700 0.038 0.000 1.349 144 G N -1.975 106.827 108.800 0.003 0.000 3.993 144 G HA2 0.264 4.224 3.960 -0.000 0.000 0.294 144 G HA3 0.264 4.224 3.960 -0.000 0.000 0.294 144 G C 0.334 175.230 174.900 -0.007 0.000 1.043 144 G CA 0.297 45.395 45.100 -0.004 0.000 0.839 144 G HN 0.708 nan 8.290 nan 0.000 0.516 145 S N -0.929 114.769 115.700 -0.003 0.000 3.018 145 S HA -0.288 4.182 4.470 -0.000 0.000 0.636 145 S C 0.495 175.086 174.600 -0.015 0.000 2.973 145 S CA 0.386 58.581 58.200 -0.008 0.000 3.169 145 S CB -0.557 62.636 63.200 -0.012 0.000 0.332 145 S HN 0.507 nan 8.310 nan 0.000 1.796 146 I N 2.888 123.443 120.570 -0.024 0.000 2.668 146 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 146 I C 1.589 177.694 176.117 -0.020 0.000 1.168 146 I CA 1.319 62.603 61.300 -0.026 0.000 1.424 146 I CB -0.328 37.620 38.000 -0.087 0.000 1.377 146 I HN 0.709 nan 8.210 nan 0.000 0.560 147 G N 4.373 113.181 108.800 0.014 0.000 2.466 147 G HA2 0.224 4.184 3.960 -0.000 0.000 0.204 147 G HA3 0.224 4.184 3.960 -0.000 0.000 0.204 147 G C -0.148 174.761 174.900 0.014 0.000 1.600 147 G CA -0.041 45.070 45.100 0.018 0.000 1.038 147 G HN 0.614 nan 8.290 nan 0.000 0.515 148 Q N -2.207 117.618 119.800 0.041 0.000 0.503 148 Q HA -0.165 4.175 4.340 -0.000 0.000 0.219 148 Q C 0.019 176.019 176.000 -0.001 0.000 1.105 148 Q CA 1.115 56.937 55.803 0.032 0.000 0.198 148 Q CB -1.051 27.691 28.738 0.007 0.000 5.618 148 Q HN 0.750 nan 8.270 nan 0.000 0.294 149 N N -1.016 117.681 118.700 -0.005 0.000 2.476 149 N HA 0.020 4.760 4.740 -0.000 0.000 0.162 149 N C 0.863 176.364 175.510 -0.016 0.000 1.860 149 N CA 0.495 53.537 53.050 -0.012 0.000 1.352 149 N CB -0.526 37.958 38.487 -0.004 0.000 1.398 149 N HN 0.440 nan 8.380 nan 0.000 0.580 150 Q N 1.101 120.897 119.800 -0.007 0.000 2.325 150 Q HA -0.086 4.254 4.340 -0.000 0.000 0.211 150 Q C 0.056 176.051 176.000 -0.009 0.000 0.988 150 Q CA 1.509 57.308 55.803 -0.008 0.000 0.887 150 Q CB -0.777 27.960 28.738 -0.002 0.000 0.915 150 Q HN 0.522 nan 8.270 nan 0.000 0.440 151 T N -0.786 113.767 114.554 -0.003 0.000 2.771 151 T HA 0.146 4.496 4.350 -0.000 0.000 0.277 151 T C -1.832 172.843 174.700 -0.042 0.000 0.919 151 T CA -1.436 60.664 62.100 0.001 0.000 1.163 151 T CB 0.658 69.551 68.868 0.041 0.000 0.876 151 T HN 0.116 nan 8.240 nan 0.000 0.545 152 P HA -0.141 nan 4.420 nan 0.000 0.224 152 P C 0.821 178.062 177.300 -0.098 0.000 1.154 152 P CA 2.121 65.187 63.100 -0.058 0.000 0.847 152 P CB -0.422 31.251 31.700 -0.045 0.000 0.769 153 G N -1.664 107.041 108.800 -0.159 0.000 2.683 153 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.234 153 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.234 153 G C 0.449 175.160 174.900 -0.316 0.000 1.135 153 G CA -0.390 44.558 45.100 -0.253 0.000 0.975 153 G HN 0.106 nan 8.290 nan 0.000 0.511 154 K N 0.268 120.418 120.400 -0.417 0.000 2.589 154 K HA 0.235 4.555 4.320 -0.000 0.000 0.192 154 K C 2.198 178.531 176.600 -0.445 0.000 1.029 154 K CA 0.547 56.640 56.287 -0.324 0.000 1.031 154 K CB -0.053 32.342 32.500 -0.176 0.000 0.821 154 K HN 1.148 nan 8.250 nan 0.000 0.502 155 V N 0.286 119.802 119.914 -0.664 0.000 1.705 155 V HA -0.328 3.792 4.120 -0.000 0.000 0.053 155 V C 0.005 175.925 176.094 -0.291 0.000 0.495 155 V CA 1.761 63.770 62.300 -0.485 0.000 1.481 155 V CB -1.841 29.852 31.823 -0.217 0.000 1.731 155 V HN 0.424 nan 8.190 nan 0.000 0.795 156 F N -0.940 118.993 119.950 -0.029 0.000 3.067 156 F HA -0.230 4.296 4.527 -0.001 0.000 0.279 156 F C 1.161 176.938 175.800 -0.039 0.000 0.945 156 F CA 1.174 59.153 58.000 -0.034 0.000 0.948 156 F CB -2.149 36.827 39.000 -0.041 0.000 0.898 156 F HN 0.786 nan 8.300 nan 0.000 0.746 157 K N -0.483 119.966 120.400 0.082 0.000 4.444 157 K HA -0.082 4.238 4.320 -0.000 0.000 0.268 157 K C 0.862 177.476 176.600 0.024 0.000 0.708 157 K CA 1.118 57.425 56.287 0.032 0.000 0.558 157 K CB -1.289 31.224 32.500 0.023 0.000 2.122 157 K HN 0.832 nan 8.250 nan 0.000 0.395 158 G N 0.097 108.908 108.800 0.018 0.000 3.507 158 G HA2 0.120 4.080 3.960 -0.000 0.000 0.162 158 G HA3 0.120 4.080 3.960 -0.000 0.000 0.162 158 G C -0.277 174.603 174.900 -0.034 0.000 1.230 158 G CA 0.138 45.227 45.100 -0.017 0.000 1.412 158 G HN 0.324 nan 8.290 nan 0.000 0.723 159 K N -1.368 119.000 120.400 -0.052 0.000 2.554 159 K HA -0.351 3.969 4.320 -0.000 0.000 0.167 159 K C 0.601 177.138 176.600 -0.106 0.000 0.814 159 K CA 2.386 58.629 56.287 -0.072 0.000 0.416 159 K CB -0.792 31.693 32.500 -0.025 0.000 0.752 159 K HN 0.494 nan 8.250 nan 0.000 0.770 160 K N -0.138 120.241 120.400 -0.036 0.000 3.020 160 K HA 0.296 4.616 4.320 -0.000 0.000 0.133 160 K C -0.794 175.846 176.600 0.066 0.000 1.033 160 K CA 0.221 56.510 56.287 0.002 0.000 1.091 160 K CB 0.018 32.531 32.500 0.020 0.000 0.737 160 K HN 0.335 nan 8.250 nan 0.000 0.374 161 M N 1.676 121.307 119.600 0.052 0.000 2.219 161 M HA -0.026 4.454 4.480 -0.000 0.000 0.340 161 M C 0.671 177.047 176.300 0.127 0.000 1.135 161 M CA 0.794 56.143 55.300 0.082 0.000 0.976 161 M CB 0.305 32.943 32.600 0.063 0.000 1.713 161 M HN 0.357 nan 8.290 nan 0.000 0.457 162 A N 2.640 125.574 122.820 0.189 0.000 2.561 162 A HA 0.495 4.815 4.320 -0.000 0.000 0.234 162 A C 0.559 178.357 177.584 0.356 0.000 1.055 162 A CA 0.552 52.782 52.037 0.322 0.000 0.756 162 A CB -0.310 18.909 19.000 0.364 0.000 0.986 162 A HN 0.986 nan 8.150 nan 0.000 0.505 163 G N 0.961 109.893 108.800 0.219 0.000 2.616 163 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 163 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 163 G C -1.084 173.696 174.900 -0.199 0.000 1.489 163 G CA -0.919 44.013 45.100 -0.280 0.000 0.836 163 G HN 0.902 nan 8.290 nan 0.000 0.527 164 Q N 1.168 120.730 119.800 -0.396 0.000 2.333 164 Q HA 0.058 4.398 4.340 -0.000 0.000 0.299 164 Q C 1.248 177.226 176.000 -0.036 0.000 1.067 164 Q CA -0.007 55.713 55.803 -0.138 0.000 0.943 164 Q CB 0.807 29.445 28.738 -0.168 0.000 1.233 164 Q HN 0.478 nan 8.270 nan 0.000 0.401 165 M N 0.995 120.609 119.600 0.025 0.000 2.374 165 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 165 M C 0.971 177.284 176.300 0.021 0.000 1.067 165 M CA 1.404 56.727 55.300 0.038 0.000 1.103 165 M CB -1.258 31.372 32.600 0.050 0.000 1.402 165 M HN 1.002 nan 8.290 nan 0.000 0.444 166 G N 1.119 109.922 108.800 0.005 0.000 2.796 166 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.571 166 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.571 166 G C -0.144 174.761 174.900 0.008 0.000 1.370 166 G CA -0.095 45.006 45.100 0.001 0.000 0.856 166 G HN 0.457 nan 8.290 nan 0.000 0.538 167 N N 0.510 119.213 118.700 0.005 0.000 2.118 167 N HA 0.166 4.906 4.740 -0.000 0.000 0.226 167 N C 0.610 176.123 175.510 0.004 0.000 1.305 167 N CA 0.550 53.603 53.050 0.005 0.000 0.890 167 N CB 0.391 38.880 38.487 0.003 0.000 1.118 167 N HN 0.947 nan 8.380 nan 0.000 0.511 168 E N 1.525 121.728 120.200 0.006 0.000 2.636 168 E HA -0.197 4.152 4.350 -0.000 0.000 0.278 168 E C -0.136 176.466 176.600 0.003 0.000 1.064 168 E CA 0.573 56.976 56.400 0.006 0.000 1.011 168 E CB 0.778 30.485 29.700 0.011 0.000 1.029 168 E HN 0.220 nan 8.360 nan 0.000 0.463 169 R N 0.743 121.243 120.500 0.000 0.000 2.944 169 R HA 0.189 4.529 4.340 -0.000 0.000 0.279 169 R C 0.946 177.244 176.300 -0.003 0.000 1.048 169 R CA 0.036 56.133 56.100 -0.006 0.000 1.196 169 R CB 0.187 30.481 30.300 -0.011 0.000 1.134 169 R HN 0.495 nan 8.270 nan 0.000 0.525 170 V N -1.463 118.446 119.914 -0.008 0.000 3.261 170 V HA -0.015 4.105 4.120 -0.000 0.000 0.212 170 V C -0.192 175.896 176.094 -0.011 0.000 1.381 170 V CA 0.355 62.652 62.300 -0.006 0.000 1.322 170 V CB 0.323 32.142 31.823 -0.007 0.000 1.188 170 V HN 1.001 nan 8.190 nan 0.000 0.520 171 T N 1.262 115.804 114.554 -0.019 0.000 2.553 171 T HA -0.147 4.203 4.350 -0.000 0.000 0.502 171 T C 0.820 175.508 174.700 -0.019 0.000 0.809 171 T CA 0.496 62.582 62.100 -0.024 0.000 2.657 171 T CB -1.062 67.790 68.868 -0.026 0.000 1.692 171 T HN 0.208 nan 8.240 nan 0.000 0.515 172 V N 1.978 121.880 119.914 -0.021 0.000 2.392 172 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 172 V C 1.303 177.386 176.094 -0.019 0.000 1.059 172 V CA 2.069 64.358 62.300 -0.019 0.000 1.051 172 V CB -0.685 31.124 31.823 -0.023 0.000 0.658 172 V HN 1.175 nan 8.190 nan 0.000 0.455 173 Q N 0.254 120.041 119.800 -0.022 0.000 3.209 173 Q HA -0.246 4.094 4.340 -0.000 0.000 0.030 173 Q C 0.007 175.995 176.000 -0.020 0.000 1.696 173 Q CA 0.495 56.285 55.803 -0.021 0.000 0.251 173 Q CB -0.725 28.003 28.738 -0.016 0.000 0.583 173 Q HN 0.967 nan 8.270 nan 0.000 0.322 174 S N 2.249 117.936 115.700 -0.020 0.000 3.388 174 S HA -0.077 4.393 4.470 -0.000 0.000 0.569 174 S C -1.182 173.403 174.600 -0.025 0.000 0.676 174 S CA 0.891 59.078 58.200 -0.020 0.000 1.373 174 S CB -0.663 62.528 63.200 -0.015 0.000 1.106 174 S HN 0.911 nan 8.310 nan 0.000 0.833 175 L N 6.164 127.368 121.223 -0.031 0.000 2.676 175 L HA 0.349 4.689 4.340 -0.000 0.000 0.262 175 L C -0.410 176.431 176.870 -0.048 0.000 0.965 175 L CA -0.558 54.260 54.840 -0.038 0.000 0.920 175 L CB 1.800 43.834 42.059 -0.041 0.000 1.260 175 L HN 0.671 nan 8.230 nan 0.000 0.422 176 D N 2.226 122.600 120.400 -0.043 0.000 2.450 176 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 176 D C 0.339 176.595 176.300 -0.072 0.000 1.162 176 D CA -0.197 53.772 54.000 -0.051 0.000 0.879 176 D CB 2.339 43.117 40.800 -0.036 0.000 1.163 176 D HN 0.219 nan 8.370 nan 0.000 0.472 177 V N 2.978 122.828 119.914 -0.107 0.000 2.498 177 V HA 0.044 4.163 4.120 -0.000 0.000 0.279 177 V C 1.159 177.180 176.094 -0.122 0.000 1.048 177 V CA -0.313 61.898 62.300 -0.148 0.000 0.967 177 V CB 1.226 32.889 31.823 -0.267 0.000 0.988 177 V HN 0.534 nan 8.190 nan 0.000 0.473 178 V N 5.112 124.966 119.914 -0.101 0.000 2.436 178 V HA 0.441 4.561 4.120 -0.000 0.000 0.240 178 V C 0.960 177.006 176.094 -0.080 0.000 1.040 178 V CA 0.346 62.602 62.300 -0.073 0.000 1.052 178 V CB -0.571 31.221 31.823 -0.051 0.000 0.707 178 V HN 0.827 nan 8.190 nan 0.000 0.469 179 R N -0.119 120.326 120.500 -0.091 0.000 2.905 179 R HA 0.715 5.055 4.340 -0.000 0.000 0.260 179 R C 0.293 176.532 176.300 -0.101 0.000 1.086 179 R CA 0.260 56.312 56.100 -0.080 0.000 0.978 179 R CB 1.935 32.200 30.300 -0.059 0.000 1.215 179 R HN 0.249 nan 8.270 nan 0.000 0.480 180 V N -3.807 116.071 119.914 -0.059 0.000 3.177 180 V HA 0.228 4.348 4.120 -0.000 0.000 0.219 180 V C 0.219 176.317 176.094 0.007 0.000 1.344 180 V CA 0.542 62.824 62.300 -0.031 0.000 1.324 180 V CB -0.195 31.650 31.823 0.037 0.000 1.165 180 V HN 0.754 nan 8.190 nan 0.000 0.510 181 D N 0.990 121.398 120.400 0.013 0.000 3.026 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.248 181 D C 1.272 177.588 176.300 0.027 0.000 1.100 181 D CA 0.968 54.974 54.000 0.011 0.000 0.855 181 D CB -0.817 39.981 40.800 -0.004 0.000 1.011 181 D HN 1.066 nan 8.370 nan 0.000 0.423 182 A N 2.231 125.076 122.820 0.041 0.000 1.886 182 A HA -0.338 3.982 4.320 -0.000 0.000 0.240 182 A C 1.941 179.542 177.584 0.029 0.000 1.875 182 A CA 2.269 54.331 52.037 0.043 0.000 0.760 182 A CB -0.269 18.750 19.000 0.032 0.000 0.849 182 A HN 0.600 nan 8.150 nan 0.000 0.505 183 E N -2.145 118.066 120.200 0.018 0.000 2.216 183 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 183 E C 1.053 177.659 176.600 0.010 0.000 0.973 183 E CA 0.334 56.742 56.400 0.012 0.000 0.851 183 E CB 0.122 29.827 29.700 0.008 0.000 0.804 183 E HN 0.376 nan 8.360 nan 0.000 0.477 184 R N 2.984 123.489 120.500 0.007 0.000 4.231 184 R HA 0.051 4.391 4.340 -0.000 0.000 0.250 184 R C -0.722 175.581 176.300 0.005 0.000 1.600 184 R CA -0.341 55.761 56.100 0.003 0.000 1.523 184 R CB -1.288 29.011 30.300 -0.003 0.000 1.422 184 R HN 0.053 nan 8.270 nan 0.000 0.759 185 N N 2.911 121.618 118.700 0.012 0.000 2.182 185 N HA -0.166 4.574 4.740 -0.000 0.000 0.283 185 N C -0.109 175.404 175.510 0.006 0.000 1.380 185 N CA 0.295 53.355 53.050 0.016 0.000 0.874 185 N CB 0.693 39.193 38.487 0.021 0.000 1.190 185 N HN 0.257 nan 8.380 nan 0.000 0.494 186 L N 2.425 123.648 121.223 -0.000 0.000 2.678 186 L HA 0.357 4.697 4.340 -0.000 0.000 0.187 186 L C 0.450 177.306 176.870 -0.024 0.000 1.073 186 L CA 0.061 54.893 54.840 -0.012 0.000 0.883 186 L CB -0.405 41.643 42.059 -0.018 0.000 1.501 186 L HN 0.649 nan 8.230 nan 0.000 0.488 187 L N 1.595 122.797 121.223 -0.035 0.000 2.912 187 L HA -0.195 4.145 4.340 -0.000 0.000 0.582 187 L C -1.697 175.127 176.870 -0.077 0.000 1.001 187 L CA -0.327 54.470 54.840 -0.072 0.000 1.305 187 L CB -0.094 41.919 42.059 -0.077 0.000 1.620 187 L HN 0.023 nan 8.230 nan 0.000 0.785 188 L N 6.016 127.187 121.223 -0.086 0.000 2.334 188 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 188 L C 0.469 177.286 176.870 -0.088 0.000 1.036 188 L CA -0.102 54.694 54.840 -0.073 0.000 0.807 188 L CB 1.666 43.690 42.059 -0.059 0.000 1.231 188 L HN 0.393 nan 8.230 nan 0.000 0.438 189 V N 0.370 120.242 119.914 -0.070 0.000 3.417 189 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 189 V C -0.310 175.752 176.094 -0.052 0.000 1.271 189 V CA -1.120 61.138 62.300 -0.070 0.000 1.012 189 V CB 1.543 33.328 31.823 -0.064 0.000 1.241 189 V HN 0.621 nan 8.190 nan 0.000 0.477 190 K N 0.439 120.812 120.400 -0.046 0.000 2.530 190 K HA 0.515 4.835 4.320 -0.000 0.000 0.230 190 K C 0.323 176.905 176.600 -0.030 0.000 1.002 190 K CA 0.574 56.840 56.287 -0.035 0.000 1.014 190 K CB 0.436 32.916 32.500 -0.033 0.000 1.286 190 K HN 1.110 nan 8.250 nan 0.000 0.480 191 G N 2.990 111.774 108.800 -0.027 0.000 2.591 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.278 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.278 191 G C 0.424 175.309 174.900 -0.026 0.000 1.293 191 G CA 0.114 45.199 45.100 -0.025 0.000 0.930 191 G HN 1.402 nan 8.290 nan 0.000 0.562 192 A N -2.480 120.326 122.820 -0.024 0.000 5.167 192 A HA 0.290 4.610 4.320 -0.000 0.000 0.301 192 A C 2.353 179.924 177.584 -0.023 0.000 2.015 192 A CA 3.273 55.295 52.037 -0.024 0.000 0.715 192 A CB -2.173 16.812 19.000 -0.025 0.000 1.256 192 A HN 3.534 nan 8.150 nan 0.000 0.360 193 V N -4.927 114.972 119.914 -0.024 0.000 4.079 193 V HA 0.090 4.210 4.120 -0.000 0.000 0.492 193 V C -1.644 174.439 176.094 -0.019 0.000 0.683 193 V CA 0.686 62.972 62.300 -0.024 0.000 1.948 193 V CB -2.218 29.590 31.823 -0.025 0.000 2.331 193 V HN 1.473 nan 8.190 nan 0.000 0.505 194 P HA 0.733 nan 4.420 nan 0.000 0.276 194 P C 0.793 178.086 177.300 -0.013 0.000 1.252 194 P CA 1.479 64.570 63.100 -0.014 0.000 0.802 194 P CB 1.247 32.939 31.700 -0.013 0.000 1.035 195 G N -0.636 108.159 108.800 -0.009 0.000 2.698 195 G HA2 0.275 4.235 3.960 -0.000 0.000 0.225 195 G HA3 0.275 4.235 3.960 -0.000 0.000 0.225 195 G C -0.658 174.237 174.900 -0.008 0.000 1.345 195 G CA -0.269 44.826 45.100 -0.008 0.000 0.871 195 G HN 0.725 nan 8.290 nan 0.000 0.540 196 A N -2.847 119.969 122.820 -0.007 0.000 3.434 196 A HA 1.026 5.346 4.320 -0.000 0.000 0.247 196 A C 1.845 179.425 177.584 -0.007 0.000 1.075 196 A CA 1.466 53.499 52.037 -0.007 0.000 0.737 196 A CB 0.227 19.224 19.000 -0.004 0.000 1.412 196 A HN 2.870 nan 8.150 nan 0.000 0.691 197 T N -1.048 113.503 114.554 -0.006 0.000 2.733 197 T HA -0.302 4.048 4.350 -0.000 0.000 0.146 197 T C 1.009 175.706 174.700 -0.006 0.000 1.745 197 T CA 3.793 65.890 62.100 -0.005 0.000 0.909 197 T CB -1.270 67.596 68.868 -0.003 0.000 0.877 197 T HN 2.481 nan 8.240 nan 0.000 0.458 198 G N 1.069 109.866 108.800 -0.006 0.000 4.379 198 G HA2 0.502 4.462 3.960 -0.000 0.000 0.243 198 G HA3 0.502 4.462 3.960 -0.000 0.000 0.243 198 G C -0.383 174.513 174.900 -0.007 0.000 1.009 198 G CA 0.450 45.546 45.100 -0.007 0.000 0.646 198 G HN 0.677 nan 8.290 nan 0.000 0.475 199 S N 0.035 115.730 115.700 -0.008 0.000 2.584 199 S HA 0.135 4.605 4.470 -0.000 0.000 0.270 199 S C 1.277 175.870 174.600 -0.011 0.000 1.346 199 S CA -0.310 57.885 58.200 -0.008 0.000 1.018 199 S CB 1.226 64.420 63.200 -0.010 0.000 0.899 199 S HN 0.440 nan 8.310 nan 0.000 0.542 200 D N 0.348 120.742 120.400 -0.011 0.000 2.126 200 D HA -0.071 4.568 4.640 -0.000 0.000 0.190 200 D C 0.449 176.736 176.300 -0.020 0.000 1.001 200 D CA 1.117 55.109 54.000 -0.014 0.000 0.841 200 D CB -0.385 40.406 40.800 -0.015 0.000 0.949 200 D HN 0.360 nan 8.370 nan 0.000 0.446 201 L N -2.179 119.029 121.223 -0.024 0.000 0.587 201 L HA -0.265 4.075 4.340 -0.000 0.000 0.356 201 L C 0.811 177.657 176.870 -0.039 0.000 0.984 201 L CA 0.480 55.302 54.840 -0.030 0.000 1.223 201 L CB -0.212 41.831 42.059 -0.026 0.000 0.012 201 L HN 0.101 nan 8.230 nan 0.000 0.092 202 I N -1.139 119.403 120.570 -0.046 0.000 4.399 202 I HA 0.130 4.300 4.170 -0.000 0.000 0.301 202 I C 0.091 176.178 176.117 -0.050 0.000 1.198 202 I CA 0.350 61.614 61.300 -0.060 0.000 1.315 202 I CB 0.671 38.620 38.000 -0.086 0.000 1.452 202 I HN 0.414 nan 8.210 nan 0.000 0.457 203 V N 3.994 123.882 119.914 -0.044 0.000 5.574 203 V HA -0.220 3.899 4.120 -0.000 0.000 0.296 203 V C 0.457 176.534 176.094 -0.029 0.000 0.678 203 V CA 0.683 62.962 62.300 -0.036 0.000 1.093 203 V CB -1.703 30.103 31.823 -0.028 0.000 1.279 203 V HN 0.304 nan 8.190 nan 0.000 0.446 204 K N 5.750 126.127 120.400 -0.037 0.000 2.525 204 K HA 0.452 4.772 4.320 -0.000 0.000 0.262 204 K C -0.774 175.825 176.600 -0.002 0.000 1.049 204 K CA -0.956 55.310 56.287 -0.034 0.000 0.961 204 K CB 0.304 32.773 32.500 -0.053 0.000 1.258 204 K HN 0.425 nan 8.250 nan 0.000 0.501 205 P HA 0.078 nan 4.420 nan 0.000 0.196 205 P C -0.183 177.131 177.300 0.023 0.000 1.166 205 P CA 0.905 64.028 63.100 0.038 0.000 0.854 205 P CB 0.399 32.118 31.700 0.033 0.000 0.701 206 A N -1.149 121.680 122.820 0.014 0.000 2.554 206 A HA 0.283 4.603 4.320 -0.000 0.000 0.266 206 A C 1.394 178.977 177.584 -0.001 0.000 0.938 206 A CA 0.360 52.401 52.037 0.007 0.000 1.045 206 A CB -0.990 18.021 19.000 0.018 0.000 1.198 206 A HN 0.079 nan 8.150 nan 0.000 0.528 207 V N 0.141 120.050 119.914 -0.008 0.000 2.495 207 V HA -0.408 3.712 4.120 -0.000 0.000 0.260 207 V C 2.232 178.320 176.094 -0.011 0.000 1.097 207 V CA 2.922 65.215 62.300 -0.012 0.000 1.105 207 V CB -1.210 30.599 31.823 -0.024 0.000 0.678 207 V HN 0.745 nan 8.190 nan 0.000 0.469 208 K N 2.385 122.779 120.400 -0.011 0.000 2.160 208 K HA 0.157 4.477 4.320 -0.000 0.000 0.206 208 K C 0.946 177.543 176.600 -0.006 0.000 1.047 208 K CA 1.354 57.635 56.287 -0.010 0.000 0.930 208 K CB -1.099 31.394 32.500 -0.011 0.000 0.720 208 K HN 1.781 nan 8.250 nan 0.000 0.450 209 A N 0.000 122.818 122.820 -0.003 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 209 A CB 0.000 19.000 19.000 0.001 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486