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 3e1b_1_Y 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 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 I N -0.341 120.171 120.570 -0.095 0.000 4.317 2 I HA 0.623 4.793 4.170 0.000 0.000 0.289 2 I C 0.840 176.916 176.117 -0.069 0.000 1.164 2 I CA 0.191 61.445 61.300 -0.077 0.000 1.312 2 I CB 1.560 39.498 38.000 -0.103 0.000 1.569 2 I HN 0.367 nan 8.210 nan 0.000 0.450 3 G N 1.263 110.008 108.800 -0.092 0.000 2.619 3 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 3 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 3 G C -0.622 174.241 174.900 -0.062 0.000 1.334 3 G CA -0.237 44.822 45.100 -0.067 0.000 0.934 3 G HN 0.223 nan 8.290 nan 0.000 0.476 4 L N -0.320 120.877 121.223 -0.043 0.000 3.659 4 L HA 0.434 4.774 4.340 0.000 0.000 0.372 4 L C -0.763 176.092 176.870 -0.025 0.000 1.332 4 L CA -0.474 54.345 54.840 -0.035 0.000 1.045 4 L CB -0.159 41.877 42.059 -0.039 0.000 1.360 4 L HN 0.507 nan 8.230 nan 0.000 0.600 5 V N -0.594 119.308 119.914 -0.020 0.000 3.221 5 V HA 0.586 4.707 4.120 0.000 0.000 0.254 5 V C 1.626 177.715 176.094 -0.008 0.000 1.586 5 V CA 1.346 63.638 62.300 -0.013 0.000 1.074 5 V CB 1.008 32.823 31.823 -0.012 0.000 0.912 5 V HN 0.808 nan 8.190 nan 0.000 0.426 6 G N 2.265 111.059 108.800 -0.008 0.000 2.601 6 G HA2 -0.321 3.640 3.960 0.000 0.000 0.306 6 G HA3 -0.321 3.640 3.960 0.000 0.000 0.306 6 G C 0.164 175.066 174.900 0.003 0.000 1.172 6 G CA 0.817 45.915 45.100 -0.003 0.000 0.966 6 G HN 1.140 nan 8.290 nan 0.000 0.542 7 K N -0.260 120.142 120.400 0.004 0.000 2.562 7 K HA 0.740 5.060 4.320 0.000 0.000 0.267 7 K C -1.262 175.341 176.600 0.006 0.000 0.938 7 K CA -0.917 55.374 56.287 0.007 0.000 0.840 7 K CB 2.402 34.908 32.500 0.009 0.000 1.390 7 K HN 0.738 nan 8.250 nan 0.000 0.428 8 K N 1.786 122.191 120.400 0.007 0.000 2.464 8 K HA 0.529 4.849 4.320 0.000 0.000 0.253 8 K C -1.058 175.547 176.600 0.009 0.000 0.933 8 K CA -0.782 55.510 56.287 0.007 0.000 0.801 8 K CB 2.199 34.703 32.500 0.006 0.000 1.271 8 K HN 0.629 nan 8.250 nan 0.000 0.430 9 V N -0.878 119.041 119.914 0.009 0.000 3.158 9 V HA 0.924 5.045 4.120 0.000 0.000 0.311 9 V C 0.102 176.202 176.094 0.009 0.000 1.181 9 V CA 0.112 62.418 62.300 0.010 0.000 1.054 9 V CB 1.604 33.434 31.823 0.012 0.000 1.085 9 V HN 0.909 nan 8.190 nan 0.000 0.446 10 G N 0.515 109.322 108.800 0.010 0.000 4.251 10 G HA2 0.232 4.192 3.960 0.000 0.000 0.147 10 G HA3 0.232 4.192 3.960 0.000 0.000 0.147 10 G C -0.129 174.777 174.900 0.011 0.000 1.014 10 G CA 0.399 45.505 45.100 0.010 0.000 0.831 10 G HN 1.196 nan 8.290 nan 0.000 0.539 11 M N -0.456 119.152 119.600 0.013 0.000 2.727 11 M HA 0.878 5.358 4.480 0.000 0.000 0.300 11 M C -1.112 175.200 176.300 0.018 0.000 1.246 11 M CA -0.750 54.559 55.300 0.015 0.000 0.835 11 M CB 2.232 34.840 32.600 0.014 0.000 1.755 11 M HN -0.085 nan 8.290 nan 0.000 0.473 12 T N -0.596 113.971 114.554 0.022 0.000 2.900 12 T HA 0.419 4.769 4.350 0.000 0.000 0.295 12 T C 0.108 174.827 174.700 0.031 0.000 1.044 12 T CA -0.650 61.467 62.100 0.028 0.000 0.995 12 T CB 2.111 70.997 68.868 0.030 0.000 1.072 12 T HN 0.871 nan 8.240 nan 0.000 0.473 13 R N 2.414 122.936 120.500 0.037 0.000 2.307 13 R HA 0.122 4.462 4.340 0.000 0.000 0.199 13 R C 0.956 177.288 176.300 0.053 0.000 1.000 13 R CA 0.185 56.308 56.100 0.038 0.000 1.023 13 R CB -0.387 29.935 30.300 0.037 0.000 0.908 13 R HN 0.689 nan 8.270 nan 0.000 0.473 14 I N -1.526 119.087 120.570 0.071 0.000 9.129 14 I HA -0.377 3.793 4.170 0.000 0.000 0.129 14 I C -0.552 175.672 176.117 0.179 0.000 1.824 14 I CA 1.374 62.736 61.300 0.104 0.000 2.100 14 I CB -0.442 37.601 38.000 0.071 0.000 3.880 14 I HN 0.103 nan 8.210 nan 0.000 0.189 15 F N -0.756 119.196 119.950 0.004 0.000 2.685 15 F HA 0.480 5.007 4.527 0.000 0.000 0.315 15 F C 1.007 176.809 175.800 0.003 0.000 1.126 15 F CA 0.165 58.167 58.000 0.004 0.000 0.950 15 F CB 1.598 40.601 39.000 0.004 0.000 1.360 15 F HN 0.385 nan 8.300 nan 0.000 0.469 16 T N 1.154 115.068 114.554 -1.067 0.000 3.361 16 T HA 0.108 4.458 4.350 0.000 0.000 0.251 16 T C 0.434 174.947 174.700 -0.312 0.000 1.131 16 T CA 1.141 62.837 62.100 -0.673 0.000 1.001 16 T CB -0.300 68.092 68.868 -0.793 0.000 1.003 16 T HN 0.641 nan 8.240 nan 0.000 0.558 17 E N 0.497 120.700 120.200 0.004 0.000 3.706 17 E HA 0.176 4.527 4.350 0.000 0.000 0.266 17 E C -0.956 175.748 176.600 0.172 0.000 1.251 17 E CA -0.013 56.477 56.400 0.149 0.000 1.870 17 E CB 0.591 30.451 29.700 0.267 0.000 1.842 17 E HN 0.236 nan 8.360 nan 0.000 0.862 18 D N -1.662 118.899 120.400 0.268 0.000 2.661 18 D HA 0.459 5.099 4.640 0.000 0.000 0.228 18 D C -0.097 176.289 176.300 0.143 0.000 1.210 18 D CA -0.264 53.829 54.000 0.154 0.000 0.826 18 D CB 1.754 42.612 40.800 0.097 0.000 1.542 18 D HN 0.228 nan 8.370 nan 0.000 0.447 19 G N 1.017 109.864 108.800 0.077 0.000 3.318 19 G HA2 0.059 4.020 3.960 0.000 0.000 0.230 19 G HA3 0.059 4.020 3.960 0.000 0.000 0.230 19 G C 1.202 176.100 174.900 -0.002 0.000 1.317 19 G CA 0.448 45.581 45.100 0.054 0.000 1.197 19 G HN 0.462 nan 8.290 nan 0.000 0.514 20 V N -2.251 117.628 119.914 -0.059 0.000 3.078 20 V HA 0.123 4.244 4.120 0.000 0.000 0.265 20 V C 1.171 177.157 176.094 -0.180 0.000 1.122 20 V CA 0.941 63.153 62.300 -0.147 0.000 1.141 20 V CB -0.274 31.391 31.823 -0.263 0.000 0.735 20 V HN 0.303 nan 8.190 nan 0.000 0.498 21 S N 2.125 117.748 115.700 -0.128 0.000 2.707 21 S HA 0.704 5.174 4.470 0.000 0.000 0.303 21 S C -0.749 173.878 174.600 0.045 0.000 1.132 21 S CA -0.761 57.409 58.200 -0.050 0.000 1.046 21 S CB 1.110 64.286 63.200 -0.039 0.000 1.004 21 S HN 0.517 nan 8.310 nan 0.000 0.483 22 I N 2.791 123.378 120.570 0.028 0.000 2.563 22 I HA 0.516 4.686 4.170 0.000 0.000 0.276 22 I C -3.053 173.084 176.117 0.034 0.000 1.074 22 I CA -2.439 58.884 61.300 0.038 0.000 1.124 22 I CB 0.227 38.243 38.000 0.028 0.000 1.225 22 I HN 0.270 nan 8.210 nan 0.000 0.482 23 P HA 0.140 nan 4.420 nan 0.000 0.270 23 P C -0.360 176.959 177.300 0.031 0.000 1.227 23 P CA -0.066 63.057 63.100 0.038 0.000 0.788 23 P CB 0.906 32.632 31.700 0.044 0.000 0.926 24 V N 1.217 121.149 119.914 0.030 0.000 2.378 24 V HA 0.149 4.269 4.120 0.000 0.000 0.288 24 V C 0.118 176.229 176.094 0.028 0.000 1.016 24 V CA -0.470 61.846 62.300 0.027 0.000 0.840 24 V CB 1.090 32.927 31.823 0.025 0.000 0.994 24 V HN 0.497 nan 8.190 nan 0.000 0.431 25 T N 5.167 119.736 114.554 0.025 0.000 2.695 25 T HA 0.181 4.531 4.350 0.000 0.000 0.264 25 T C 0.017 174.730 174.700 0.022 0.000 0.993 25 T CA 0.438 62.552 62.100 0.024 0.000 1.248 25 T CB -0.066 68.814 68.868 0.019 0.000 0.946 25 T HN 0.756 nan 8.240 nan 0.000 0.526 26 V N 3.108 123.038 119.914 0.026 0.000 2.628 26 V HA 0.731 4.851 4.120 0.000 0.000 0.306 26 V C -0.533 175.575 176.094 0.024 0.000 1.045 26 V CA -1.091 61.222 62.300 0.022 0.000 0.905 26 V CB 1.696 33.531 31.823 0.020 0.000 0.997 26 V HN 0.738 nan 8.190 nan 0.000 0.436 27 I N 4.328 124.908 120.570 0.017 0.000 2.668 27 I HA 0.423 4.593 4.170 0.000 0.000 0.276 27 I C -0.181 175.942 176.117 0.010 0.000 1.139 27 I CA -0.210 61.099 61.300 0.016 0.000 1.133 27 I CB 1.217 39.225 38.000 0.013 0.000 1.327 27 I HN 0.628 nan 8.210 nan 0.000 0.520 28 E N 4.764 124.972 120.200 0.012 0.000 1.924 28 E HA 0.069 4.419 4.350 0.000 0.000 0.261 28 E C 1.004 177.605 176.600 0.001 0.000 1.088 28 E CA -0.144 56.257 56.400 0.002 0.000 0.909 28 E CB 1.613 31.310 29.700 -0.004 0.000 1.112 28 E HN 0.529 nan 8.360 nan 0.000 0.425 29 V N 0.669 120.582 119.914 -0.003 0.000 3.442 29 V HA -0.071 4.049 4.120 0.000 0.000 0.278 29 V C -0.093 175.996 176.094 -0.009 0.000 1.215 29 V CA 0.014 62.311 62.300 -0.004 0.000 1.227 29 V CB -1.601 30.219 31.823 -0.005 0.000 0.987 29 V HN 0.719 nan 8.190 nan 0.000 0.468 30 E N -0.907 119.286 120.200 -0.011 0.000 5.777 30 E HA -0.132 4.218 4.350 0.000 0.000 0.177 30 E C 0.355 176.941 176.600 -0.024 0.000 1.390 30 E CA 0.313 56.705 56.400 -0.013 0.000 1.310 30 E CB -1.581 28.116 29.700 -0.004 0.000 0.995 30 E HN 1.410 nan 8.360 nan 0.000 0.328 31 A N 3.687 126.486 122.820 -0.034 0.000 2.520 31 A HA -0.145 4.175 4.320 0.000 0.000 0.279 31 A C 0.684 178.244 177.584 -0.040 0.000 1.031 31 A CA 1.060 53.072 52.037 -0.043 0.000 0.943 31 A CB -0.317 18.652 19.000 -0.052 0.000 0.899 31 A HN 0.541 nan 8.150 nan 0.000 0.508 32 N N 2.182 120.857 118.700 -0.042 0.000 3.059 32 N HA 0.002 4.742 4.740 0.000 0.000 0.321 32 N C 0.332 175.811 175.510 -0.052 0.000 1.224 32 N CA 0.001 53.026 53.050 -0.041 0.000 1.197 32 N CB -0.375 38.089 38.487 -0.039 0.000 1.453 32 N HN 0.555 nan 8.380 nan 0.000 0.544 33 R N 0.882 121.350 120.500 -0.052 0.000 3.416 33 R HA -0.042 4.298 4.340 0.000 0.000 0.188 33 R C 0.961 177.228 176.300 -0.055 0.000 1.727 33 R CA -0.082 55.981 56.100 -0.061 0.000 1.165 33 R CB -0.150 30.118 30.300 -0.053 0.000 1.277 33 R HN 0.264 nan 8.270 nan 0.000 0.679 34 V N 0.616 120.493 119.914 -0.062 0.000 3.235 34 V HA -0.019 4.101 4.120 0.000 0.000 0.259 34 V C 0.249 176.312 176.094 -0.051 0.000 1.133 34 V CA 1.345 63.613 62.300 -0.054 0.000 1.128 34 V CB 0.585 32.377 31.823 -0.052 0.000 0.757 34 V HN 0.522 nan 8.190 nan 0.000 0.469 35 T N 1.081 115.602 114.554 -0.055 0.000 3.011 35 T HA 0.490 4.840 4.350 0.000 0.000 0.303 35 T C -0.964 173.714 174.700 -0.037 0.000 0.997 35 T CA -0.515 61.559 62.100 -0.044 0.000 1.007 35 T CB 1.733 70.568 68.868 -0.055 0.000 1.017 35 T HN 0.523 nan 8.240 nan 0.000 0.443 36 Q N 1.533 121.337 119.800 0.006 0.000 2.226 36 Q HA 0.813 5.153 4.340 0.000 0.000 0.256 36 Q C -0.401 175.614 176.000 0.026 0.000 0.962 36 Q CA -0.967 54.861 55.803 0.042 0.000 0.887 36 Q CB 1.328 30.136 28.738 0.118 0.000 1.282 36 Q HN 0.494 nan 8.270 nan 0.000 0.449 37 V N -1.515 118.410 119.914 0.018 0.000 2.815 37 V HA 0.546 4.666 4.120 0.000 0.000 0.314 37 V C -0.616 175.464 176.094 -0.023 0.000 1.064 37 V CA -1.483 60.817 62.300 -0.000 0.000 0.952 37 V CB 1.401 33.224 31.823 -0.001 0.000 1.020 37 V HN 0.913 nan 8.190 nan 0.000 0.439 38 K N 2.073 122.464 120.400 -0.016 0.000 2.327 38 K HA -0.140 4.181 4.320 0.000 0.000 0.254 38 K C 0.856 177.423 176.600 -0.054 0.000 1.251 38 K CA 1.049 57.319 56.287 -0.028 0.000 1.261 38 K CB -0.483 32.014 32.500 -0.004 0.000 0.766 38 K HN 0.882 nan 8.250 nan 0.000 0.510 39 D N 3.244 123.576 120.400 -0.112 0.000 2.239 39 D HA -0.257 4.383 4.640 0.000 0.000 0.202 39 D C 0.576 176.824 176.300 -0.087 0.000 0.993 39 D CA 0.846 54.744 54.000 -0.171 0.000 0.874 39 D CB 0.033 40.696 40.800 -0.227 0.000 0.922 39 D HN 0.613 nan 8.370 nan 0.000 0.464 40 L N -0.197 120.999 121.223 -0.045 0.000 2.456 40 L HA 0.232 4.572 4.340 0.000 0.000 0.272 40 L C 1.470 178.343 176.870 0.006 0.000 1.189 40 L CA 0.610 55.440 54.840 -0.017 0.000 0.846 40 L CB 0.635 42.687 42.059 -0.011 0.000 1.111 40 L HN 0.266 nan 8.230 nan 0.000 0.475 41 A N 1.917 124.744 122.820 0.012 0.000 3.976 41 A HA -0.375 3.945 4.320 0.000 0.000 0.246 41 A C 0.624 178.234 177.584 0.044 0.000 0.591 41 A CA 1.899 53.950 52.037 0.023 0.000 1.143 41 A CB -2.354 16.660 19.000 0.024 0.000 1.238 41 A HN 1.043 nan 8.150 nan 0.000 0.666 42 N N 1.035 119.777 118.700 0.069 0.000 2.290 42 N HA 0.322 5.062 4.740 0.000 0.000 0.269 42 N C 0.833 176.414 175.510 0.118 0.000 1.295 42 N CA 0.388 53.514 53.050 0.128 0.000 0.932 42 N CB -0.057 38.531 38.487 0.169 0.000 1.128 42 N HN 0.598 nan 8.380 nan 0.000 0.532 43 D N -2.953 117.569 120.400 0.203 0.000 2.190 43 D HA -0.133 4.507 4.640 0.000 0.000 0.200 43 D C 0.962 177.353 176.300 0.152 0.000 0.992 43 D CA 1.777 55.895 54.000 0.197 0.000 0.854 43 D CB -0.467 40.580 40.800 0.413 0.000 0.936 43 D HN 0.854 nan 8.370 nan 0.000 0.462 44 G N -0.618 108.237 108.800 0.092 0.000 2.336 44 G HA2 -0.226 3.734 3.960 0.000 0.000 0.194 44 G HA3 -0.226 3.734 3.960 0.000 0.000 0.194 44 G C 0.685 175.337 174.900 -0.413 0.000 0.999 44 G CA 0.214 45.253 45.100 -0.102 0.000 0.669 44 G HN 0.426 nan 8.290 nan 0.000 0.482 45 Y N -1.769 118.582 120.300 0.084 0.000 2.557 45 Y HA 0.300 4.850 4.550 0.000 0.000 0.275 45 Y C 2.052 177.964 175.900 0.019 0.000 1.163 45 Y CA 0.404 58.534 58.100 0.050 0.000 1.086 45 Y CB 0.364 38.852 38.460 0.046 0.000 1.338 45 Y HN 0.061 nan 8.280 nan 0.000 0.534 46 R N 0.769 121.376 120.500 0.178 0.000 2.921 46 R HA -0.325 4.015 4.340 0.000 0.000 0.193 46 R C 0.876 177.152 176.300 -0.041 0.000 0.860 46 R CA 1.794 57.893 56.100 -0.001 0.000 1.474 46 R CB -1.980 28.233 30.300 -0.144 0.000 0.643 46 R HN 0.808 nan 8.270 nan 0.000 0.634 47 A N 0.345 123.136 122.820 -0.047 0.000 5.197 47 A HA -0.181 4.139 4.320 0.000 0.000 0.455 47 A C 0.134 177.593 177.584 -0.207 0.000 1.860 47 A CA 1.165 53.141 52.037 -0.102 0.000 1.705 47 A CB -0.609 18.352 19.000 -0.065 0.000 1.857 47 A HN 0.448 nan 8.150 nan 0.000 0.554 48 I N 0.653 121.112 120.570 -0.185 0.000 2.689 48 I HA 0.450 4.620 4.170 0.000 0.000 0.299 48 I C -0.118 175.904 176.117 -0.157 0.000 1.059 48 I CA -0.322 60.847 61.300 -0.219 0.000 1.055 48 I CB 1.896 39.785 38.000 -0.185 0.000 1.243 48 I HN 0.695 nan 8.210 nan 0.000 0.425 49 Q N 4.650 124.357 119.800 -0.154 0.000 2.798 49 Q HA 0.543 4.883 4.340 0.000 0.000 0.250 49 Q C -1.114 174.833 176.000 -0.087 0.000 1.006 49 Q CA -0.229 55.511 55.803 -0.105 0.000 0.759 49 Q CB 2.394 31.078 28.738 -0.091 0.000 1.201 49 Q HN 0.395 nan 8.270 nan 0.000 0.486 50 V N 0.250 120.115 119.914 -0.081 0.000 3.114 50 V HA 0.761 4.881 4.120 0.000 0.000 0.308 50 V C -0.117 175.940 176.094 -0.062 0.000 1.168 50 V CA -0.507 61.749 62.300 -0.073 0.000 1.015 50 V CB 2.476 34.248 31.823 -0.086 0.000 1.050 50 V HN 0.623 nan 8.190 nan 0.000 0.433 51 T N -0.037 114.483 114.554 -0.057 0.000 2.647 51 T HA 0.325 4.675 4.350 0.000 0.000 0.302 51 T C -0.564 174.111 174.700 -0.042 0.000 1.389 51 T CA 0.285 62.359 62.100 -0.044 0.000 1.037 51 T CB 1.613 70.460 68.868 -0.034 0.000 1.755 51 T HN 0.931 nan 8.240 nan 0.000 0.467 52 T N -0.207 114.332 114.554 -0.026 0.000 2.932 52 T HA 0.457 4.808 4.350 0.000 0.000 0.312 52 T C 1.133 175.820 174.700 -0.021 0.000 1.071 52 T CA 1.907 63.997 62.100 -0.018 0.000 1.128 52 T CB -0.213 68.652 68.868 -0.005 0.000 0.984 52 T HN 1.579 nan 8.240 nan 0.000 0.549 53 G N 1.892 110.681 108.800 -0.018 0.000 2.276 53 G HA2 0.205 4.165 3.960 0.000 0.000 0.177 53 G HA3 0.205 4.165 3.960 0.000 0.000 0.177 53 G C 0.131 175.014 174.900 -0.028 0.000 1.017 53 G CA -0.007 45.080 45.100 -0.022 0.000 0.750 53 G HN 1.124 nan 8.290 nan 0.000 0.506 54 A N 0.156 122.958 122.820 -0.029 0.000 2.462 54 A HA 0.710 5.030 4.320 0.000 0.000 0.243 54 A C 1.038 178.624 177.584 0.004 0.000 1.076 54 A CA 1.066 53.089 52.037 -0.023 0.000 0.773 54 A CB 0.419 19.422 19.000 0.005 0.000 1.010 54 A HN 0.355 nan 8.150 nan 0.000 0.493 55 K N 0.413 120.816 120.400 0.006 0.000 2.567 55 K HA 0.104 4.424 4.320 0.000 0.000 0.218 55 K C 0.589 177.199 176.600 0.017 0.000 1.440 55 K CA 0.284 56.577 56.287 0.010 0.000 0.995 55 K CB 0.339 32.840 32.500 0.003 0.000 1.186 55 K HN 0.851 nan 8.250 nan 0.000 0.593 56 K N 0.003 120.418 120.400 0.024 0.000 9.946 56 K HA -0.376 3.944 4.320 0.000 0.000 0.466 56 K C 1.711 178.326 176.600 0.025 0.000 0.475 56 K CA 2.152 58.459 56.287 0.034 0.000 1.661 56 K CB -1.721 30.806 32.500 0.045 0.000 0.801 56 K HN 0.196 nan 8.250 nan 0.000 1.159 57 A N 1.790 124.623 122.820 0.021 0.000 1.940 57 A HA -0.185 4.135 4.320 0.000 0.000 0.221 57 A C 0.865 178.458 177.584 0.014 0.000 1.190 57 A CA 2.300 54.347 52.037 0.017 0.000 0.647 57 A CB -0.469 18.540 19.000 0.014 0.000 0.821 57 A HN 0.584 nan 8.150 nan 0.000 0.457 58 N N -4.742 113.965 118.700 0.013 0.000 2.732 58 N HA 0.424 5.165 4.740 0.000 0.000 0.259 58 N C -0.022 175.494 175.510 0.010 0.000 1.402 58 N CA -0.248 52.808 53.050 0.011 0.000 0.829 58 N CB 1.237 39.730 38.487 0.009 0.000 1.495 58 N HN 0.306 nan 8.380 nan 0.000 0.511 59 R N -1.619 118.886 120.500 0.009 0.000 4.024 59 R HA -0.232 4.109 4.340 0.000 0.000 0.391 59 R C -0.167 176.137 176.300 0.008 0.000 1.157 59 R CA 2.074 58.179 56.100 0.008 0.000 1.215 59 R CB -2.901 27.403 30.300 0.007 0.000 1.738 59 R HN 0.327 nan 8.270 nan 0.000 0.566 60 V N -4.064 115.855 119.914 0.009 0.000 3.398 60 V HA 0.314 4.434 4.120 0.000 0.000 0.298 60 V C 1.545 177.645 176.094 0.010 0.000 1.496 60 V CA 0.379 62.684 62.300 0.008 0.000 1.044 60 V CB 0.508 32.334 31.823 0.005 0.000 0.880 60 V HN 0.447 nan 8.190 nan 0.000 0.443 61 T N -1.479 113.084 114.554 0.014 0.000 3.118 61 T HA 0.018 4.368 4.350 0.000 0.000 0.260 61 T C 1.661 176.372 174.700 0.018 0.000 1.139 61 T CA 1.155 63.266 62.100 0.019 0.000 1.085 61 T CB -0.136 68.745 68.868 0.021 0.000 0.934 61 T HN 0.667 nan 8.240 nan 0.000 0.518 62 K N 1.684 122.092 120.400 0.014 0.000 2.202 62 K HA 0.123 4.443 4.320 0.000 0.000 0.201 62 K C -0.635 175.974 176.600 0.014 0.000 1.051 62 K CA 0.471 56.767 56.287 0.014 0.000 0.977 62 K CB -1.340 31.168 32.500 0.012 0.000 0.792 62 K HN 0.316 nan 8.250 nan 0.000 0.469 63 P HA -0.099 nan 4.420 nan 0.000 0.222 63 P C -0.046 177.255 177.300 0.001 0.000 1.147 63 P CA 1.079 64.185 63.100 0.010 0.000 0.790 63 P CB 0.006 31.712 31.700 0.009 0.000 0.780 64 E N -0.176 120.024 120.200 -0.000 0.000 2.490 64 E HA 0.455 4.805 4.350 0.000 0.000 0.232 64 E C -0.024 176.580 176.600 0.006 0.000 1.091 64 E CA -0.346 56.046 56.400 -0.013 0.000 1.050 64 E CB -0.117 29.575 29.700 -0.014 0.000 1.342 64 E HN 0.050 nan 8.360 nan 0.000 0.454 65 A N 1.903 124.729 122.820 0.010 0.000 2.736 65 A HA 0.231 4.551 4.320 0.000 0.000 0.222 65 A C 1.419 179.034 177.584 0.051 0.000 1.267 65 A CA 0.231 52.291 52.037 0.038 0.000 1.026 65 A CB 0.420 19.435 19.000 0.025 0.000 1.281 65 A HN 0.479 nan 8.150 nan 0.000 0.577 66 G N -1.174 107.642 108.800 0.028 0.000 2.882 66 G HA2 -0.059 3.901 3.960 0.000 0.000 0.206 66 G HA3 -0.059 3.901 3.960 0.000 0.000 0.206 66 G C 1.030 175.999 174.900 0.114 0.000 1.155 66 G CA 0.857 45.982 45.100 0.041 0.000 0.800 66 G HN 0.481 nan 8.290 nan 0.000 0.524 67 H N -0.517 118.598 119.070 0.076 0.000 2.546 67 H HA 0.078 4.634 4.556 0.000 0.000 0.277 67 H C 1.454 176.836 175.328 0.090 0.000 1.004 67 H CA -0.404 55.682 56.048 0.063 0.000 1.231 67 H CB -0.040 29.748 29.762 0.043 0.000 1.382 67 H HN 0.401 nan 8.280 nan 0.000 0.580 68 F N 0.364 120.377 119.950 0.104 0.000 2.558 68 F HA 0.065 4.592 4.527 0.000 0.000 0.298 68 F C 2.318 178.131 175.800 0.022 0.000 1.119 68 F CA 0.707 58.731 58.000 0.040 0.000 1.451 68 F CB -0.167 38.846 39.000 0.022 0.000 1.091 68 F HN 0.178 nan 8.300 nan 0.000 0.563 69 A N -0.596 122.358 122.820 0.224 0.000 1.927 69 A HA -0.133 4.187 4.320 0.000 0.000 0.220 69 A C 1.187 178.805 177.584 0.056 0.000 1.185 69 A CA 1.604 53.716 52.037 0.125 0.000 0.639 69 A CB -0.173 18.857 19.000 0.050 0.000 0.820 69 A HN 0.235 nan 8.150 nan 0.000 0.451 70 K N -4.120 116.291 120.400 0.018 0.000 2.736 70 K HA 0.463 4.783 4.320 0.000 0.000 0.290 70 K C -1.918 174.664 176.600 -0.030 0.000 1.033 70 K CA 0.174 56.435 56.287 -0.043 0.000 0.852 70 K CB 1.050 33.519 32.500 -0.053 0.000 1.494 70 K HN 0.305 nan 8.250 nan 0.000 0.378 71 A N 1.423 124.202 122.820 -0.068 0.000 2.774 71 A HA 0.586 4.906 4.320 0.000 0.000 0.326 71 A C 0.528 178.088 177.584 -0.040 0.000 1.478 71 A CA 0.727 52.734 52.037 -0.050 0.000 1.099 71 A CB -0.965 17.977 19.000 -0.098 0.000 1.148 71 A HN 1.101 nan 8.150 nan 0.000 0.519 72 G N -0.040 108.750 108.800 -0.018 0.000 2.860 72 G HA2 0.234 4.194 3.960 0.000 0.000 0.553 72 G HA3 0.234 4.194 3.960 0.000 0.000 0.553 72 G C -0.191 174.746 174.900 0.061 0.000 1.439 72 G CA -0.032 45.071 45.100 0.005 0.000 0.879 72 G HN 2.191 nan 8.290 nan 0.000 0.545 73 V N -3.493 116.444 119.914 0.039 0.000 3.182 73 V HA 1.018 5.138 4.120 0.000 0.000 0.308 73 V C -0.418 175.579 176.094 -0.162 0.000 1.240 73 V CA -0.016 62.290 62.300 0.010 0.000 1.063 73 V CB 1.959 33.775 31.823 -0.011 0.000 1.076 73 V HN 1.847 nan 8.190 nan 0.000 0.446 74 E N 0.448 120.403 120.200 -0.408 0.000 2.356 74 E HA 0.905 5.255 4.350 0.000 0.000 0.275 74 E C -0.918 175.515 176.600 -0.278 0.000 0.904 74 E CA 0.179 56.338 56.400 -0.401 0.000 0.757 74 E CB 2.019 31.358 29.700 -0.602 0.000 1.232 74 E HN 1.710 nan 8.360 nan 0.000 0.442 75 A N 1.450 124.175 122.820 -0.159 0.000 2.599 75 A HA 0.652 4.972 4.320 0.000 0.000 0.290 75 A C 0.404 177.953 177.584 -0.059 0.000 1.101 75 A CA -0.380 51.600 52.037 -0.096 0.000 0.674 75 A CB 1.088 20.044 19.000 -0.072 0.000 1.277 75 A HN 0.792 nan 8.150 nan 0.000 0.419 76 G N -0.976 107.803 108.800 -0.034 0.000 2.956 76 G HA2 0.304 4.264 3.960 0.000 0.000 0.207 76 G HA3 0.304 4.264 3.960 0.000 0.000 0.207 76 G C 0.574 175.470 174.900 -0.006 0.000 1.162 76 G CA 0.567 45.657 45.100 -0.016 0.000 0.796 76 G HN 0.590 nan 8.290 nan 0.000 0.527 77 R N 0.328 120.822 120.500 -0.010 0.000 2.718 77 R HA 0.329 4.669 4.340 0.000 0.000 0.307 77 R C 0.549 176.846 176.300 -0.004 0.000 1.244 77 R CA -0.304 55.796 56.100 0.001 0.000 1.348 77 R CB 0.088 30.387 30.300 -0.001 0.000 1.304 77 R HN 0.020 nan 8.270 nan 0.000 0.663 78 G N 2.101 110.897 108.800 -0.006 0.000 2.621 78 G HA2 0.251 4.211 3.960 0.000 0.000 0.306 78 G HA3 0.251 4.211 3.960 0.000 0.000 0.306 78 G C -0.308 174.588 174.900 -0.007 0.000 0.893 78 G CA -0.305 44.779 45.100 -0.026 0.000 1.486 78 G HN 0.226 nan 8.290 nan 0.000 0.477 79 L N 1.285 122.500 121.223 -0.012 0.000 2.482 79 L HA 0.280 4.620 4.340 0.000 0.000 0.273 79 L C 0.271 177.126 176.870 -0.025 0.000 1.228 79 L CA 0.093 54.950 54.840 0.028 0.000 0.827 79 L CB 0.461 42.527 42.059 0.011 0.000 1.099 79 L HN 0.514 nan 8.230 nan 0.000 0.494 80 W N 1.288 122.516 121.300 -0.121 0.000 2.375 80 W HA 0.557 5.218 4.660 0.000 0.000 0.336 80 W C 0.165 176.493 176.519 -0.318 0.000 1.160 80 W CA 0.038 57.230 57.345 -0.255 0.000 1.266 80 W CB 1.193 30.498 29.460 -0.258 0.000 1.195 80 W HN 0.352 nan 8.180 nan 0.000 0.599 81 E N 0.801 120.759 120.200 -0.404 0.000 2.447 81 E HA 0.606 4.956 4.350 0.000 0.000 0.279 81 E C -1.942 174.257 176.600 -0.669 0.000 1.053 81 E CA -0.886 55.287 56.400 -0.378 0.000 0.840 81 E CB 1.122 30.750 29.700 -0.121 0.000 1.409 81 E HN 0.133 nan 8.360 nan 0.000 0.461 82 F N 1.092 121.113 119.950 0.119 0.000 2.603 82 F HA 0.514 5.042 4.527 0.000 0.000 0.317 82 F C 1.259 177.120 175.800 0.102 0.000 1.066 82 F CA -0.534 57.544 58.000 0.132 0.000 0.941 82 F CB 1.891 40.981 39.000 0.149 0.000 1.291 82 F HN 0.640 nan 8.300 nan 0.000 0.472 83 R N 0.316 121.019 120.500 0.337 0.000 4.021 83 R HA -0.217 4.123 4.340 0.000 0.000 0.448 83 R C 1.090 177.436 176.300 0.076 0.000 0.916 83 R CA 0.951 57.222 56.100 0.286 0.000 1.618 83 R CB -0.952 29.496 30.300 0.246 0.000 2.271 83 R HN 0.644 nan 8.270 nan 0.000 0.507 84 L N -0.009 121.228 121.223 0.024 0.000 2.456 84 L HA -0.228 4.112 4.340 0.000 0.000 0.225 84 L C 2.201 178.953 176.870 -0.196 0.000 1.142 84 L CA 2.474 57.275 54.840 -0.065 0.000 0.796 84 L CB -1.406 40.638 42.059 -0.025 0.000 0.920 84 L HN 0.611 nan 8.230 nan 0.000 0.446 85 A N -1.216 121.372 122.820 -0.388 0.000 2.068 85 A HA -0.304 4.016 4.320 0.000 0.000 0.231 85 A C 0.911 178.354 177.584 -0.235 0.000 0.430 85 A CA 1.552 53.159 52.037 -0.717 0.000 1.105 85 A CB -1.428 17.024 19.000 -0.914 0.000 1.437 85 A HN 0.476 nan 8.150 nan 0.000 0.706 86 E N 0.925 121.040 120.200 -0.142 0.000 1.909 86 E HA 0.362 4.712 4.350 0.000 0.000 0.253 86 E C 0.872 177.456 176.600 -0.027 0.000 1.268 86 E CA 0.984 57.347 56.400 -0.062 0.000 0.999 86 E CB -0.676 28.993 29.700 -0.052 0.000 1.072 86 E HN 1.191 nan 8.360 nan 0.000 0.428 87 G N 2.229 111.034 108.800 0.007 0.000 4.163 87 G HA2 -0.089 3.872 3.960 0.000 0.000 0.210 87 G HA3 -0.089 3.872 3.960 0.000 0.000 0.210 87 G C 0.034 174.957 174.900 0.038 0.000 1.036 87 G CA -0.445 44.664 45.100 0.014 0.000 0.844 87 G HN 0.104 nan 8.290 nan 0.000 0.428 88 E N 1.517 121.754 120.200 0.062 0.000 2.059 88 E HA 0.036 4.386 4.350 0.000 0.000 0.262 88 E C 1.096 177.731 176.600 0.057 0.000 1.230 88 E CA -0.134 56.319 56.400 0.088 0.000 0.951 88 E CB 1.000 30.770 29.700 0.117 0.000 1.038 88 E HN 0.629 nan 8.360 nan 0.000 0.425 89 E N 2.635 122.839 120.200 0.006 0.000 2.236 89 E HA -0.250 4.100 4.350 0.000 0.000 0.205 89 E C 0.696 177.207 176.600 -0.150 0.000 1.028 89 E CA 1.224 57.571 56.400 -0.088 0.000 0.827 89 E CB 0.013 29.616 29.700 -0.162 0.000 0.735 89 E HN 0.492 nan 8.360 nan 0.000 0.470 90 F N -1.244 118.710 119.950 0.006 0.000 2.780 90 F HA -0.011 4.516 4.527 0.000 0.000 0.299 90 F C 2.302 178.106 175.800 0.006 0.000 1.146 90 F CA 0.905 58.908 58.000 0.006 0.000 1.428 90 F CB 0.572 39.577 39.000 0.008 0.000 1.115 90 F HN 0.015 nan 8.300 nan 0.000 0.583 91 T N -2.614 112.035 114.554 0.157 0.000 3.048 91 T HA 0.152 4.502 4.350 0.000 0.000 0.254 91 T C 1.102 175.830 174.700 0.046 0.000 0.942 91 T CA 0.696 62.853 62.100 0.096 0.000 0.931 91 T CB 0.012 68.933 68.868 0.088 0.000 1.220 91 T HN 0.012 nan 8.240 nan 0.000 0.503 92 V N -0.334 119.598 119.914 0.029 0.000 3.442 92 V HA 0.493 4.613 4.120 0.000 0.000 0.205 92 V C 1.712 177.801 176.094 -0.008 0.000 1.320 92 V CA 1.320 63.626 62.300 0.010 0.000 1.306 92 V CB 0.140 31.969 31.823 0.010 0.000 1.267 92 V HN 0.529 nan 8.190 nan 0.000 0.538 93 G N 0.992 109.783 108.800 -0.014 0.000 2.225 93 G HA2 -0.289 3.671 3.960 0.000 0.000 0.272 93 G HA3 -0.289 3.671 3.960 0.000 0.000 0.272 93 G C 0.249 175.129 174.900 -0.033 0.000 0.996 93 G CA 1.492 46.573 45.100 -0.032 0.000 0.710 93 G HN 0.689 nan 8.290 nan 0.000 0.522 94 Q N -2.269 117.516 119.800 -0.025 0.000 2.878 94 Q HA 0.702 5.042 4.340 0.000 0.000 0.341 94 Q C -0.707 175.281 176.000 -0.020 0.000 0.824 94 Q CA -0.374 55.414 55.803 -0.024 0.000 0.811 94 Q CB 1.317 30.043 28.738 -0.020 0.000 1.364 94 Q HN 0.258 nan 8.270 nan 0.000 0.514 95 S N -0.392 115.298 115.700 -0.016 0.000 2.732 95 S HA 0.865 5.336 4.470 0.000 0.000 0.293 95 S C -1.744 172.857 174.600 0.001 0.000 1.159 95 S CA -0.658 57.537 58.200 -0.009 0.000 0.847 95 S CB 1.231 64.421 63.200 -0.016 0.000 1.169 95 S HN 0.476 nan 8.310 nan 0.000 0.501 96 I N -0.199 120.379 120.570 0.013 0.000 2.722 96 I HA 0.472 4.643 4.170 0.000 0.000 0.295 96 I C 0.958 177.101 176.117 0.043 0.000 1.161 96 I CA -0.808 60.506 61.300 0.023 0.000 1.032 96 I CB 2.061 40.075 38.000 0.023 0.000 1.244 96 I HN 0.609 nan 8.210 nan 0.000 0.421 97 S N 2.825 118.552 115.700 0.044 0.000 2.434 97 S HA -0.204 4.266 4.470 0.000 0.000 0.243 97 S C 1.212 175.893 174.600 0.135 0.000 1.045 97 S CA 1.677 59.917 58.200 0.067 0.000 1.019 97 S CB -0.340 62.891 63.200 0.052 0.000 0.811 97 S HN 0.800 nan 8.310 nan 0.000 0.485 98 V N 0.128 120.120 119.914 0.130 0.000 3.398 98 V HA 0.242 4.362 4.120 0.000 0.000 0.298 98 V C 1.554 177.727 176.094 0.132 0.000 1.496 98 V CA 0.253 62.645 62.300 0.153 0.000 1.044 98 V CB 0.090 31.947 31.823 0.057 0.000 0.880 98 V HN 0.469 nan 8.190 nan 0.000 0.443 99 E N 0.123 120.392 120.200 0.116 0.000 2.340 99 E HA -0.334 4.016 4.350 0.000 0.000 0.246 99 E C 1.483 178.120 176.600 0.062 0.000 1.077 99 E CA 2.925 59.370 56.400 0.075 0.000 1.060 99 E CB 0.026 29.765 29.700 0.066 0.000 0.935 99 E HN 0.479 nan 8.360 nan 0.000 0.495 100 L N -1.945 119.332 121.223 0.090 0.000 3.617 100 L HA 0.178 4.518 4.340 0.000 0.000 0.336 100 L C 1.295 178.219 176.870 0.090 0.000 1.141 100 L CA 0.236 55.113 54.840 0.063 0.000 1.225 100 L CB -0.136 41.950 42.059 0.045 0.000 1.725 100 L HN 0.324 nan 8.230 nan 0.000 0.621 101 F N 2.125 122.072 119.950 -0.006 0.000 2.087 101 F HA 0.034 4.561 4.527 0.000 0.000 0.299 101 F C 1.640 177.440 175.800 -0.001 0.000 1.100 101 F CA 1.598 59.596 58.000 -0.003 0.000 1.226 101 F CB -0.188 38.810 39.000 -0.003 0.000 0.983 101 F HN 0.226 nan 8.300 nan 0.000 0.479 102 A N 0.348 122.931 122.820 -0.396 0.000 6.359 102 A HA -0.316 4.004 4.320 0.000 0.000 0.256 102 A C 0.315 177.455 177.584 -0.740 0.000 2.122 102 A CA 0.630 52.402 52.037 -0.441 0.000 0.707 102 A CB -1.947 16.928 19.000 -0.209 0.000 1.048 102 A HN 0.592 nan 8.150 nan 0.000 0.373 103 D N -2.009 118.157 120.400 -0.389 0.000 2.380 103 D HA 0.424 5.064 4.640 0.000 0.000 0.254 103 D C 1.746 177.892 176.300 -0.257 0.000 1.288 103 D CA 0.919 54.749 54.000 -0.283 0.000 1.008 103 D CB 0.933 41.647 40.800 -0.144 0.000 1.099 103 D HN 1.464 nan 8.370 nan 0.000 0.537 104 V N -1.788 118.041 119.914 -0.142 0.000 0.438 104 V HA -0.413 3.707 4.120 0.000 0.000 0.089 104 V C 1.247 177.304 176.094 -0.061 0.000 2.664 104 V CA 2.647 64.899 62.300 -0.080 0.000 3.764 104 V CB -1.855 29.929 31.823 -0.064 0.000 1.054 104 V HN 0.827 nan 8.190 nan 0.000 1.093 105 K N 1.126 121.468 120.400 -0.096 0.000 2.525 105 K HA 0.375 4.696 4.320 0.000 0.000 0.262 105 K C 0.123 176.764 176.600 0.068 0.000 1.049 105 K CA -0.560 55.715 56.287 -0.021 0.000 0.961 105 K CB 0.346 32.825 32.500 -0.035 0.000 1.258 105 K HN 0.147 nan 8.250 nan 0.000 0.501 106 K N 0.422 120.891 120.400 0.114 0.000 2.118 106 K HA 0.359 4.679 4.320 0.000 0.000 0.267 106 K C -1.096 175.635 176.600 0.218 0.000 0.991 106 K CA -0.768 55.600 56.287 0.134 0.000 0.916 106 K CB 1.782 34.332 32.500 0.084 0.000 1.041 106 K HN 0.443 nan 8.250 nan 0.000 0.455 107 V N 2.066 122.071 119.914 0.152 0.000 2.488 107 V HA 0.167 4.287 4.120 0.000 0.000 0.293 107 V C -1.342 174.760 176.094 0.014 0.000 1.027 107 V CA -0.808 61.535 62.300 0.072 0.000 0.862 107 V CB 1.315 33.175 31.823 0.062 0.000 1.008 107 V HN 0.651 nan 8.190 nan 0.000 0.428 108 D N 5.586 125.980 120.400 -0.009 0.000 2.429 108 D HA 0.156 4.797 4.640 0.000 0.000 0.253 108 D C 0.515 176.800 176.300 -0.025 0.000 1.294 108 D CA 0.271 54.266 54.000 -0.009 0.000 1.063 108 D CB 0.597 41.395 40.800 -0.005 0.000 1.096 108 D HN 0.597 nan 8.370 nan 0.000 0.516 109 V N 1.300 121.205 119.914 -0.014 0.000 2.377 109 V HA 0.113 4.233 4.120 0.000 0.000 0.254 109 V C 0.773 176.864 176.094 -0.005 0.000 1.060 109 V CA -0.591 61.700 62.300 -0.015 0.000 1.068 109 V CB 0.123 31.944 31.823 -0.004 0.000 1.113 109 V HN 0.208 nan 8.190 nan 0.000 0.484 110 T N 5.237 119.787 114.554 -0.006 0.000 2.870 110 T HA 0.606 4.956 4.350 0.000 0.000 0.300 110 T C 0.592 175.295 174.700 0.004 0.000 0.989 110 T CA 0.870 62.972 62.100 0.004 0.000 1.139 110 T CB 0.713 69.586 68.868 0.007 0.000 0.920 110 T HN 1.276 nan 8.240 nan 0.000 0.537 111 G N 1.423 110.229 108.800 0.009 0.000 2.600 111 G HA2 0.568 4.528 3.960 0.000 0.000 0.293 111 G HA3 0.568 4.528 3.960 0.000 0.000 0.293 111 G C -1.226 173.682 174.900 0.013 0.000 1.408 111 G CA -0.531 44.575 45.100 0.010 0.000 0.782 111 G HN 0.659 nan 8.290 nan 0.000 0.482 112 T N -0.181 114.381 114.554 0.013 0.000 2.829 112 T HA 0.617 4.967 4.350 0.000 0.000 0.280 112 T C 0.418 175.128 174.700 0.015 0.000 0.999 112 T CA -0.233 61.876 62.100 0.015 0.000 0.983 112 T CB 0.903 69.780 68.868 0.014 0.000 0.968 112 T HN 0.607 nan 8.240 nan 0.000 0.446 113 S N 3.293 119.004 115.700 0.018 0.000 2.579 113 S HA 0.130 4.600 4.470 0.000 0.000 0.275 113 S C 1.275 175.884 174.600 0.015 0.000 1.345 113 S CA -0.635 57.576 58.200 0.018 0.000 1.031 113 S CB 1.026 64.240 63.200 0.023 0.000 0.892 113 S HN 0.822 nan 8.310 nan 0.000 0.529 114 K N 2.714 123.122 120.400 0.014 0.000 2.026 114 K HA 0.024 4.344 4.320 0.000 0.000 0.208 114 K C 1.000 177.605 176.600 0.009 0.000 1.048 114 K CA 1.496 57.789 56.287 0.010 0.000 0.929 114 K CB -1.143 31.362 32.500 0.008 0.000 0.713 114 K HN 0.982 nan 8.250 nan 0.000 0.439 115 G N 0.383 109.189 108.800 0.010 0.000 2.992 115 G HA2 -0.338 3.622 3.960 0.000 0.000 0.340 115 G HA3 -0.338 3.622 3.960 0.000 0.000 0.340 115 G C 0.066 174.967 174.900 0.003 0.000 1.539 115 G CA 0.533 45.638 45.100 0.008 0.000 0.997 115 G HN 0.615 nan 8.290 nan 0.000 0.561 116 K N -0.871 119.530 120.400 0.002 0.000 2.600 116 K HA 0.520 4.840 4.320 0.000 0.000 0.210 116 K C 1.301 177.902 176.600 0.001 0.000 1.650 116 K CA 0.739 57.024 56.287 -0.003 0.000 1.024 116 K CB 0.568 33.060 32.500 -0.013 0.000 1.370 116 K HN 2.085 nan 8.250 nan 0.000 0.619 117 G N 0.588 109.401 108.800 0.020 0.000 4.432 117 G HA2 0.108 4.068 3.960 0.000 0.000 0.158 117 G HA3 0.108 4.068 3.960 0.000 0.000 0.158 117 G C -0.947 174.028 174.900 0.126 0.000 1.637 117 G CA 0.050 45.174 45.100 0.040 0.000 0.900 117 G HN 0.152 nan 8.290 nan 0.000 0.292 118 F N 0.420 120.323 119.950 -0.080 0.000 2.686 118 F HA 0.773 5.300 4.527 0.000 0.000 0.311 118 F C 0.530 176.238 175.800 -0.152 0.000 1.128 118 F CA 0.194 58.141 58.000 -0.088 0.000 0.946 118 F CB 1.444 40.390 39.000 -0.090 0.000 1.336 118 F HN 0.519 nan 8.300 nan 0.000 0.457 119 A N 1.946 124.471 122.820 -0.492 0.000 2.666 119 A HA 0.830 5.150 4.320 0.000 0.000 0.221 119 A C 0.948 178.025 177.584 -0.845 0.000 2.097 119 A CA 0.488 52.184 52.037 -0.568 0.000 0.835 119 A CB -1.168 17.721 19.000 -0.184 0.000 1.409 119 A HN 2.230 nan 8.150 nan 0.000 0.531 120 G N -2.456 105.930 108.800 -0.689 0.000 2.549 120 G HA2 0.072 4.032 3.960 0.000 0.000 0.404 120 G HA3 0.072 4.032 3.960 0.000 0.000 0.404 120 G C 0.645 175.639 174.900 0.156 0.000 1.292 120 G CA 0.607 45.313 45.100 -0.658 0.000 0.935 120 G HN 1.455 nan 8.290 nan 0.000 0.512 121 T N -3.032 111.658 114.554 0.227 0.000 2.894 121 T HA 0.256 4.606 4.350 0.000 0.000 0.258 121 T C 2.044 176.916 174.700 0.286 0.000 1.043 121 T CA 2.717 64.986 62.100 0.282 0.000 1.141 121 T CB 0.080 69.061 68.868 0.187 0.000 0.873 121 T HN 1.165 nan 8.240 nan 0.000 0.449 122 V N 0.373 120.362 119.914 0.126 0.000 2.996 122 V HA 0.262 4.382 4.120 0.000 0.000 0.235 122 V C 2.320 178.285 176.094 -0.216 0.000 1.205 122 V CA 0.495 62.790 62.300 -0.008 0.000 1.225 122 V CB 0.039 31.811 31.823 -0.085 0.000 0.995 122 V HN 0.293 nan 8.190 nan 0.000 0.484 123 K N 1.536 121.831 120.400 -0.175 0.000 2.128 123 K HA -0.300 4.020 4.320 0.000 0.000 0.220 123 K C 2.054 178.415 176.600 -0.398 0.000 1.049 123 K CA 2.511 58.673 56.287 -0.208 0.000 0.948 123 K CB -0.333 32.174 32.500 0.013 0.000 0.742 123 K HN 0.330 nan 8.250 nan 0.000 0.465 124 R N -2.186 117.820 120.500 -0.823 0.000 2.365 124 R HA 0.086 4.426 4.340 0.000 0.000 0.223 124 R C 0.363 176.407 176.300 -0.427 0.000 0.899 124 R CA 0.713 56.391 56.100 -0.703 0.000 1.059 124 R CB 0.399 30.119 30.300 -0.966 0.000 1.086 124 R HN 0.488 nan 8.270 nan 0.000 0.522 125 W N -1.068 120.091 121.300 -0.235 0.000 1.583 125 W HA 0.256 4.916 4.660 0.000 0.000 0.214 125 W C 0.049 176.094 176.519 -0.790 0.000 0.808 125 W CA 0.062 57.097 57.345 -0.516 0.000 0.964 125 W CB -0.513 28.600 29.460 -0.579 0.000 0.909 125 W HN 0.054 nan 8.180 nan 0.000 0.503 126 N N 0.842 119.415 118.700 -0.211 0.000 3.267 126 N HA -0.480 4.260 4.740 0.000 0.000 0.194 126 N C 0.804 176.337 175.510 0.038 0.000 0.368 126 N CA 2.675 55.673 53.050 -0.086 0.000 2.017 126 N CB -1.798 36.678 38.487 -0.019 0.000 1.401 126 N HN 0.193 nan 8.380 nan 0.000 0.383 127 F N -1.722 118.338 119.950 0.182 0.000 2.740 127 F HA -0.361 4.166 4.527 0.000 0.000 0.493 127 F C 1.156 177.032 175.800 0.128 0.000 0.542 127 F CA 1.707 59.786 58.000 0.131 0.000 0.830 127 F CB -1.162 37.900 39.000 0.103 0.000 1.587 127 F HN 0.338 nan 8.300 nan 0.000 0.264 128 R N 0.581 121.268 120.500 0.312 0.000 2.528 128 R HA 0.427 4.767 4.340 0.000 0.000 0.271 128 R C 1.257 177.793 176.300 0.393 0.000 1.056 128 R CA 0.591 56.859 56.100 0.280 0.000 1.117 128 R CB 1.108 31.483 30.300 0.125 0.000 1.085 128 R HN 0.265 nan 8.270 nan 0.000 0.530 129 T N -1.788 112.947 114.554 0.303 0.000 3.286 129 T HA 0.100 4.451 4.350 0.000 0.000 0.237 129 T C 0.591 175.350 174.700 0.099 0.000 0.969 129 T CA -0.278 61.925 62.100 0.171 0.000 1.298 129 T CB -0.074 68.865 68.868 0.119 0.000 1.053 129 T HN 0.368 nan 8.240 nan 0.000 0.402 130 Q N 1.790 121.690 119.800 0.168 0.000 2.492 130 Q HA 0.113 4.453 4.340 0.000 0.000 0.238 130 Q C 0.722 176.739 176.000 0.028 0.000 1.045 130 Q CA 0.746 56.611 55.803 0.102 0.000 0.934 130 Q CB 0.379 29.183 28.738 0.111 0.000 1.276 130 Q HN 0.787 nan 8.270 nan 0.000 0.521 131 D N -0.547 119.841 120.400 -0.021 0.000 2.778 131 D HA -0.363 4.278 4.640 0.000 0.000 0.192 131 D C 0.915 176.949 176.300 -0.443 0.000 1.100 131 D CA 1.501 55.396 54.000 -0.175 0.000 1.025 131 D CB -0.995 39.788 40.800 -0.029 0.000 1.093 131 D HN 0.646 nan 8.370 nan 0.000 0.400 132 A N 0.562 123.181 122.820 -0.337 0.000 1.954 132 A HA -0.265 4.055 4.320 0.000 0.000 0.222 132 A C 2.402 179.824 177.584 -0.270 0.000 1.199 132 A CA 4.031 55.916 52.037 -0.253 0.000 0.657 132 A CB -1.220 17.637 19.000 -0.237 0.000 0.823 132 A HN 0.980 nan 8.150 nan 0.000 0.463 133 T N -4.899 109.401 114.554 -0.424 0.000 3.054 133 T HA 0.234 4.584 4.350 0.000 0.000 0.255 133 T C 0.884 175.540 174.700 -0.073 0.000 1.035 133 T CA 0.711 62.703 62.100 -0.180 0.000 0.941 133 T CB -0.185 68.683 68.868 -0.001 0.000 1.026 133 T HN 0.853 nan 8.240 nan 0.000 0.533 134 H N -2.073 116.995 119.070 -0.004 0.000 3.935 134 H HA 0.341 4.897 4.556 0.001 0.000 0.261 134 H C 1.678 177.009 175.328 0.004 0.000 1.102 134 H CA -0.012 56.036 56.048 -0.000 0.000 1.176 134 H CB -0.418 29.343 29.762 -0.002 0.000 1.434 134 H HN 0.280 nan 8.280 nan 0.000 0.778 135 G N 1.929 110.717 108.800 -0.020 0.000 2.866 135 G HA2 -0.286 3.674 3.960 0.000 0.000 0.207 135 G HA3 -0.286 3.674 3.960 0.000 0.000 0.207 135 G C 0.982 175.880 174.900 -0.004 0.000 1.402 135 G CA 1.661 46.764 45.100 0.005 0.000 0.830 135 G HN 0.505 nan 8.290 nan 0.000 0.644 136 N N -1.848 116.833 118.700 -0.032 0.000 2.928 136 N HA -0.264 4.477 4.740 0.000 0.000 0.186 136 N C 1.825 177.330 175.510 -0.009 0.000 1.280 136 N CA 2.360 55.396 53.050 -0.023 0.000 1.285 136 N CB -1.766 36.715 38.487 -0.010 0.000 0.961 136 N HN 0.529 nan 8.380 nan 0.000 0.549 137 S N 1.011 116.710 115.700 -0.001 0.000 2.344 137 S HA -0.025 4.445 4.470 0.000 0.000 0.217 137 S C 2.197 176.798 174.600 0.003 0.000 1.033 137 S CA 1.766 59.968 58.200 0.003 0.000 1.017 137 S CB -0.792 62.413 63.200 0.008 0.000 0.941 137 S HN 0.406 nan 8.310 nan 0.000 0.430 138 L N 0.755 121.982 121.223 0.006 0.000 2.004 138 L HA 0.117 4.457 4.340 0.000 0.000 0.205 138 L C 0.621 177.499 176.870 0.014 0.000 1.089 138 L CA 0.783 55.630 54.840 0.011 0.000 0.756 138 L CB -0.951 41.119 42.059 0.019 0.000 0.900 138 L HN 0.456 nan 8.230 nan 0.000 0.440 139 S N -0.700 115.012 115.700 0.019 0.000 4.127 139 S HA -0.196 4.274 4.470 0.000 0.000 0.455 139 S C 0.449 175.111 174.600 0.103 0.000 0.855 139 S CA 0.704 58.923 58.200 0.031 0.000 1.225 139 S CB -1.978 61.228 63.200 0.009 0.000 0.798 139 S HN 0.815 nan 8.310 nan 0.000 0.588 140 H N 0.636 119.690 119.070 -0.027 0.000 5.124 140 H HA -0.360 4.196 4.556 0.000 0.000 0.068 140 H C 1.415 176.750 175.328 0.010 0.000 0.548 140 H CA 2.563 58.605 56.048 -0.010 0.000 1.054 140 H CB -0.736 29.014 29.762 -0.021 0.000 0.498 140 H HN 0.675 nan 8.280 nan 0.000 0.739 141 R N 0.602 121.040 120.500 -0.104 0.000 2.344 141 R HA 0.275 4.615 4.340 0.000 0.000 0.209 141 R C 0.673 176.925 176.300 -0.081 0.000 0.886 141 R CA 0.547 56.538 56.100 -0.182 0.000 1.040 141 R CB 0.949 31.178 30.300 -0.119 0.000 1.114 141 R HN -0.010 nan 8.270 nan 0.000 0.547 142 V N 5.132 125.022 119.914 -0.040 0.000 2.797 142 V HA -0.066 4.055 4.120 0.000 0.000 0.264 142 V C -2.114 173.975 176.094 -0.008 0.000 0.949 142 V CA -0.090 62.198 62.300 -0.019 0.000 1.166 142 V CB -1.022 30.797 31.823 -0.007 0.000 0.901 142 V HN 0.025 nan 8.190 nan 0.000 0.464 143 P HA 0.168 nan 4.420 nan 0.000 0.266 143 P C 0.907 178.222 177.300 0.026 0.000 1.215 143 P CA 0.514 63.631 63.100 0.027 0.000 0.763 143 P CB 1.258 32.970 31.700 0.020 0.000 0.806 144 G N 1.113 109.935 108.800 0.037 0.000 2.692 144 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 144 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 144 G C 0.804 175.717 174.900 0.023 0.000 1.166 144 G CA 0.531 45.656 45.100 0.041 0.000 0.844 144 G HN 0.417 nan 8.290 nan 0.000 0.596 145 S N -0.367 115.343 115.700 0.016 0.000 2.616 145 S HA -0.255 4.215 4.470 0.000 0.000 0.254 145 S C 0.968 175.570 174.600 0.004 0.000 1.299 145 S CA 1.003 59.208 58.200 0.008 0.000 1.553 145 S CB -1.393 61.812 63.200 0.007 0.000 1.999 145 S HN 0.581 nan 8.310 nan 0.000 0.677 146 I N 1.857 122.431 120.570 0.006 0.000 3.392 146 I HA 0.276 4.446 4.170 0.000 0.000 0.286 146 I C 1.294 177.402 176.117 -0.014 0.000 1.286 146 I CA 1.627 62.927 61.300 0.001 0.000 1.359 146 I CB -0.226 37.779 38.000 0.008 0.000 1.335 146 I HN 0.668 nan 8.210 nan 0.000 0.602 147 G N 4.011 112.797 108.800 -0.022 0.000 2.960 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 147 G C -0.436 174.446 174.900 -0.031 0.000 1.492 147 G CA 0.325 45.402 45.100 -0.038 0.000 0.953 147 G HN 1.060 nan 8.290 nan 0.000 0.555 148 Q N -0.735 119.042 119.800 -0.037 0.000 2.173 148 Q HA 0.662 5.002 4.340 0.000 0.000 0.186 148 Q C 0.779 176.766 176.000 -0.021 0.000 1.018 148 Q CA -0.288 55.499 55.803 -0.025 0.000 1.064 148 Q CB 0.815 29.537 28.738 -0.026 0.000 1.130 148 Q HN 0.546 nan 8.270 nan 0.000 0.553 149 N N -1.185 117.507 118.700 -0.014 0.000 2.441 149 N HA -0.094 4.646 4.740 0.000 0.000 0.257 149 N C 1.541 177.047 175.510 -0.008 0.000 1.058 149 N CA 0.436 53.480 53.050 -0.010 0.000 0.853 149 N CB -0.244 38.239 38.487 -0.006 0.000 1.694 149 N HN 0.709 nan 8.380 nan 0.000 0.542 150 Q N 1.078 120.874 119.800 -0.006 0.000 2.152 150 Q HA -0.045 4.295 4.340 0.000 0.000 0.206 150 Q C -0.367 175.631 176.000 -0.003 0.000 0.985 150 Q CA 1.226 57.027 55.803 -0.003 0.000 0.863 150 Q CB 0.228 28.965 28.738 -0.002 0.000 0.904 150 Q HN 0.130 nan 8.270 nan 0.000 0.422 151 T N 1.542 116.093 114.554 -0.006 0.000 2.933 151 T HA 0.331 4.681 4.350 0.000 0.000 0.305 151 T C -2.837 171.856 174.700 -0.010 0.000 1.092 151 T CA -1.297 60.800 62.100 -0.004 0.000 1.008 151 T CB 1.968 70.836 68.868 0.000 0.000 1.102 151 T HN 0.081 nan 8.240 nan 0.000 0.469 152 P HA 0.197 nan 4.420 nan 0.000 0.241 152 P C 0.313 177.601 177.300 -0.020 0.000 1.760 152 P CA -0.151 62.942 63.100 -0.011 0.000 1.081 152 P CB -0.630 31.072 31.700 0.003 0.000 1.975 153 G N 2.293 111.061 108.800 -0.054 0.000 2.865 153 G HA2 -0.013 3.947 3.960 0.000 0.000 0.292 153 G HA3 -0.013 3.947 3.960 0.000 0.000 0.292 153 G C 0.922 175.678 174.900 -0.241 0.000 0.800 153 G CA -0.471 44.556 45.100 -0.122 0.000 1.838 153 G HN 0.293 nan 8.290 nan 0.000 0.535 154 K N 1.629 121.840 120.400 -0.314 0.000 2.442 154 K HA -0.071 4.250 4.320 0.000 0.000 0.199 154 K C 2.017 178.346 176.600 -0.450 0.000 1.044 154 K CA 0.729 56.830 56.287 -0.310 0.000 0.941 154 K CB -0.010 32.404 32.500 -0.143 0.000 0.759 154 K HN 0.370 nan 8.250 nan 0.000 0.472 155 V N -0.701 118.796 119.914 -0.696 0.000 1.291 155 V HA -0.474 3.646 4.120 0.000 0.000 0.031 155 V C 0.482 176.238 176.094 -0.563 0.000 1.794 155 V CA 2.563 64.503 62.300 -0.600 0.000 2.664 155 V CB -0.782 30.891 31.823 -0.249 0.000 1.550 155 V HN 0.562 nan 8.190 nan 0.000 0.924 156 F N -2.753 117.188 119.950 -0.015 0.000 2.522 156 F HA -0.218 4.309 4.527 0.000 0.000 0.726 156 F C 0.892 176.681 175.800 -0.020 0.000 0.486 156 F CA 2.003 59.992 58.000 -0.019 0.000 0.817 156 F CB -1.707 37.279 39.000 -0.024 0.000 1.661 156 F HN 0.424 nan 8.300 nan 0.000 0.273 157 K N 0.480 120.958 120.400 0.131 0.000 2.395 157 K HA 0.728 5.049 4.320 0.000 0.000 0.247 157 K C 0.954 177.569 176.600 0.024 0.000 0.973 157 K CA -0.028 56.299 56.287 0.068 0.000 0.828 157 K CB 1.480 34.015 32.500 0.058 0.000 1.272 157 K HN 0.180 nan 8.250 nan 0.000 0.439 158 G N 0.408 109.216 108.800 0.014 0.000 3.042 158 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 158 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 158 G C -0.064 174.834 174.900 -0.004 0.000 1.166 158 G CA -0.254 44.850 45.100 0.007 0.000 0.767 158 G HN 0.567 nan 8.290 nan 0.000 0.546 159 K N 1.221 121.608 120.400 -0.022 0.000 4.756 159 K HA -0.240 4.080 4.320 0.000 0.000 0.273 159 K C 0.503 177.077 176.600 -0.042 0.000 0.695 159 K CA 0.689 56.942 56.287 -0.056 0.000 0.712 159 K CB -0.613 31.836 32.500 -0.085 0.000 2.076 159 K HN 0.514 nan 8.250 nan 0.000 0.384 160 K N -1.077 119.315 120.400 -0.014 0.000 2.985 160 K HA -0.341 3.979 4.320 0.000 0.000 0.277 160 K C 1.414 178.033 176.600 0.032 0.000 1.075 160 K CA 1.791 58.107 56.287 0.048 0.000 0.822 160 K CB -1.458 31.138 32.500 0.160 0.000 1.211 160 K HN 0.765 nan 8.250 nan 0.000 0.458 161 M N -2.026 117.584 119.600 0.018 0.000 2.195 161 M HA -0.145 4.335 4.480 0.000 0.000 0.260 161 M C 1.720 177.983 176.300 -0.061 0.000 1.066 161 M CA 2.373 57.683 55.300 0.018 0.000 1.089 161 M CB -0.067 32.558 32.600 0.041 0.000 1.377 161 M HN 0.177 nan 8.290 nan 0.000 0.411 162 A N 0.242 123.011 122.820 -0.086 0.000 2.551 162 A HA 0.560 4.880 4.320 0.000 0.000 0.252 162 A C 1.018 178.602 177.584 -0.001 0.000 1.199 162 A CA 0.040 52.096 52.037 0.031 0.000 0.972 162 A CB -0.216 18.849 19.000 0.108 0.000 1.153 162 A HN 0.544 nan 8.150 nan 0.000 0.559 163 G N 0.453 109.121 108.800 -0.220 0.000 2.503 163 G HA2 0.460 4.420 3.960 0.000 0.000 0.257 163 G HA3 0.460 4.420 3.960 0.000 0.000 0.257 163 G C -0.147 174.757 174.900 0.007 0.000 1.214 163 G CA -0.261 44.795 45.100 -0.074 0.000 0.839 163 G HN 0.610 nan 8.290 nan 0.000 0.559 164 Q N 0.113 119.973 119.800 0.100 0.000 2.293 164 Q HA 0.678 5.018 4.340 0.000 0.000 0.261 164 Q C -0.699 175.344 176.000 0.071 0.000 0.960 164 Q CA -0.988 54.896 55.803 0.136 0.000 0.882 164 Q CB 2.103 30.921 28.738 0.132 0.000 1.275 164 Q HN 0.345 nan 8.270 nan 0.000 0.445 165 M N 2.849 122.491 119.600 0.070 0.000 2.106 165 M HA 0.441 4.921 4.480 0.000 0.000 0.241 165 M C -0.586 175.734 176.300 0.033 0.000 0.946 165 M CA 0.705 56.029 55.300 0.040 0.000 1.024 165 M CB 0.660 33.274 32.600 0.023 0.000 2.191 165 M HN 1.070 nan 8.290 nan 0.000 0.429 166 G N 3.280 112.096 108.800 0.027 0.000 2.548 166 G HA2 -0.172 3.788 3.960 0.000 0.000 0.208 166 G HA3 -0.172 3.788 3.960 0.000 0.000 0.208 166 G C -1.189 173.723 174.900 0.021 0.000 1.308 166 G CA -0.633 44.482 45.100 0.026 0.000 0.924 166 G HN 0.734 nan 8.290 nan 0.000 0.540 167 N N 1.045 119.757 118.700 0.021 0.000 2.519 167 N HA 0.472 5.213 4.740 0.000 0.000 0.286 167 N C -1.437 174.085 175.510 0.020 0.000 1.079 167 N CA -0.335 52.726 53.050 0.018 0.000 0.878 167 N CB 1.524 40.020 38.487 0.015 0.000 1.375 167 N HN 0.545 nan 8.380 nan 0.000 0.514 168 E N 1.769 121.982 120.200 0.021 0.000 2.314 168 E HA 0.192 4.542 4.350 0.000 0.000 0.272 168 E C -0.321 176.292 176.600 0.021 0.000 0.884 168 E CA -0.688 55.725 56.400 0.022 0.000 0.753 168 E CB 1.902 31.617 29.700 0.026 0.000 1.213 168 E HN 0.549 nan 8.360 nan 0.000 0.432 169 R N 1.548 122.060 120.500 0.020 0.000 2.808 169 R HA 0.070 4.410 4.340 0.000 0.000 0.248 169 R C 0.627 176.940 176.300 0.021 0.000 1.539 169 R CA -0.079 56.033 56.100 0.020 0.000 1.071 169 R CB -0.463 29.849 30.300 0.021 0.000 1.172 169 R HN 0.264 nan 8.270 nan 0.000 0.579 170 V N 3.001 122.928 119.914 0.022 0.000 2.720 170 V HA -0.171 3.949 4.120 0.000 0.000 0.256 170 V C 0.428 176.535 176.094 0.021 0.000 1.082 170 V CA 1.759 64.073 62.300 0.023 0.000 1.101 170 V CB -0.355 31.482 31.823 0.024 0.000 0.693 170 V HN 0.945 nan 8.190 nan 0.000 0.479 171 T N 0.169 114.735 114.554 0.019 0.000 2.153 171 T HA -0.104 4.246 4.350 0.000 0.000 0.179 171 T C 0.348 175.058 174.700 0.018 0.000 1.064 171 T CA 1.348 63.459 62.100 0.018 0.000 1.637 171 T CB 0.163 69.043 68.868 0.020 0.000 0.966 171 T HN 0.592 nan 8.240 nan 0.000 0.412 172 V N 3.141 123.065 119.914 0.017 0.000 5.003 172 V HA 0.335 4.455 4.120 0.000 0.000 0.132 172 V C -0.835 175.269 176.094 0.016 0.000 1.227 172 V CA 0.137 62.447 62.300 0.017 0.000 1.094 172 V CB 1.065 32.899 31.823 0.018 0.000 1.358 172 V HN 0.643 nan 8.190 nan 0.000 0.637 173 Q N 0.781 120.591 119.800 0.017 0.000 2.615 173 Q HA 0.573 4.913 4.340 0.000 0.000 0.298 173 Q C -0.852 175.159 176.000 0.018 0.000 1.023 173 Q CA 0.230 56.043 55.803 0.017 0.000 0.768 173 Q CB 2.064 30.813 28.738 0.017 0.000 1.500 173 Q HN 0.720 nan 8.270 nan 0.000 0.441 174 S N -0.053 115.660 115.700 0.022 0.000 2.654 174 S HA 0.814 5.284 4.470 0.000 0.000 0.283 174 S C -0.486 174.133 174.600 0.031 0.000 1.180 174 S CA -0.470 57.746 58.200 0.027 0.000 1.021 174 S CB 0.765 63.986 63.200 0.035 0.000 1.018 174 S HN 0.344 nan 8.310 nan 0.000 0.532 175 L N 1.352 122.599 121.223 0.039 0.000 2.341 175 L HA 0.493 4.834 4.340 0.000 0.000 0.267 175 L C -0.100 176.806 176.870 0.060 0.000 1.009 175 L CA -0.627 54.237 54.840 0.041 0.000 0.819 175 L CB 1.571 43.651 42.059 0.035 0.000 1.323 175 L HN 0.703 nan 8.230 nan 0.000 0.425 176 D N 1.032 121.462 120.400 0.051 0.000 2.424 176 D HA 0.149 4.789 4.640 0.000 0.000 0.244 176 D C -0.346 176.001 176.300 0.078 0.000 1.134 176 D CA 0.021 54.057 54.000 0.059 0.000 0.881 176 D CB 1.597 42.418 40.800 0.034 0.000 1.191 176 D HN 0.278 nan 8.370 nan 0.000 0.445 177 V N 1.323 121.300 119.914 0.104 0.000 2.479 177 V HA 0.014 4.134 4.120 0.000 0.000 0.281 177 V C 1.564 177.681 176.094 0.038 0.000 1.031 177 V CA -0.511 61.842 62.300 0.089 0.000 1.038 177 V CB 0.607 32.490 31.823 0.100 0.000 0.981 177 V HN 0.450 nan 8.190 nan 0.000 0.478 178 V N 1.309 121.247 119.914 0.040 0.000 3.052 178 V HA 0.382 4.502 4.120 0.000 0.000 0.254 178 V C 0.891 176.999 176.094 0.023 0.000 1.100 178 V CA 0.733 63.052 62.300 0.032 0.000 1.112 178 V CB -0.585 31.265 31.823 0.045 0.000 0.738 178 V HN 0.975 nan 8.190 nan 0.000 0.469 179 R N -1.287 119.227 120.500 0.023 0.000 2.664 179 R HA 0.622 4.962 4.340 0.000 0.000 0.266 179 R C -2.312 174.003 176.300 0.024 0.000 1.046 179 R CA -0.102 56.006 56.100 0.014 0.000 0.885 179 R CB 2.579 32.892 30.300 0.021 0.000 1.254 179 R HN 0.050 nan 8.270 nan 0.000 0.465 180 V N 3.497 123.420 119.914 0.014 0.000 2.501 180 V HA 0.330 4.450 4.120 0.000 0.000 0.277 180 V C -1.568 174.541 176.094 0.026 0.000 1.004 180 V CA -0.662 61.660 62.300 0.037 0.000 0.862 180 V CB 1.505 33.358 31.823 0.049 0.000 1.035 180 V HN 0.717 nan 8.190 nan 0.000 0.448 181 D N 6.500 126.918 120.400 0.030 0.000 2.383 181 D HA 0.381 5.021 4.640 0.000 0.000 0.245 181 D C 0.824 177.139 176.300 0.024 0.000 1.263 181 D CA 0.518 54.531 54.000 0.022 0.000 0.936 181 D CB 1.504 42.316 40.800 0.020 0.000 1.053 181 D HN 0.827 nan 8.370 nan 0.000 0.507 182 A N 2.451 125.283 122.820 0.020 0.000 2.561 182 A HA 0.000 4.320 4.320 0.000 0.000 0.234 182 A C 1.377 178.969 177.584 0.014 0.000 1.055 182 A CA 0.247 52.295 52.037 0.019 0.000 0.756 182 A CB -0.043 18.966 19.000 0.015 0.000 0.986 182 A HN 0.760 nan 8.150 nan 0.000 0.505 183 E N -0.501 119.708 120.200 0.014 0.000 3.811 183 E HA -0.357 3.993 4.350 0.000 0.000 0.301 183 E C 1.258 177.864 176.600 0.011 0.000 0.657 183 E CA 2.006 58.412 56.400 0.011 0.000 1.066 183 E CB -0.386 29.319 29.700 0.008 0.000 1.589 183 E HN 0.722 nan 8.360 nan 0.000 0.431 184 R N -0.338 120.169 120.500 0.013 0.000 2.156 184 R HA 0.173 4.513 4.340 0.000 0.000 0.207 184 R C 0.894 177.204 176.300 0.017 0.000 1.040 184 R CA 1.181 57.289 56.100 0.013 0.000 1.013 184 R CB -0.156 30.152 30.300 0.013 0.000 0.931 184 R HN 0.365 nan 8.270 nan 0.000 0.465 185 N N -1.474 117.239 118.700 0.022 0.000 2.900 185 N HA -0.185 4.555 4.740 0.000 0.000 0.240 185 N C -1.115 174.414 175.510 0.032 0.000 0.953 185 N CA 0.651 53.717 53.050 0.027 0.000 0.950 185 N CB -1.487 37.011 38.487 0.020 0.000 1.102 185 N HN 0.049 nan 8.380 nan 0.000 0.593 186 L N 1.132 122.373 121.223 0.029 0.000 2.699 186 L HA 0.059 4.399 4.340 0.000 0.000 0.283 186 L C -0.033 176.865 176.870 0.046 0.000 1.166 186 L CA 0.578 55.437 54.840 0.032 0.000 1.043 186 L CB -0.318 41.757 42.059 0.026 0.000 1.369 186 L HN 0.158 nan 8.230 nan 0.000 0.462 187 L N 4.735 125.994 121.223 0.059 0.000 2.407 187 L HA 0.093 4.433 4.340 0.000 0.000 0.282 187 L C -0.144 176.764 176.870 0.064 0.000 1.110 187 L CA 0.191 55.080 54.840 0.082 0.000 0.863 187 L CB 0.287 42.411 42.059 0.109 0.000 1.207 187 L HN 0.306 nan 8.230 nan 0.000 0.454 188 L N 5.480 126.737 121.223 0.057 0.000 2.363 188 L HA 0.226 4.566 4.340 0.000 0.000 0.286 188 L C -0.003 176.901 176.870 0.057 0.000 1.106 188 L CA 0.403 55.272 54.840 0.049 0.000 0.859 188 L CB 0.494 42.578 42.059 0.042 0.000 1.223 188 L HN 0.221 nan 8.230 nan 0.000 0.446 189 V N 3.100 123.047 119.914 0.055 0.000 2.617 189 V HA 0.281 4.402 4.120 0.000 0.000 0.298 189 V C 0.543 176.663 176.094 0.042 0.000 1.048 189 V CA -1.244 61.090 62.300 0.057 0.000 0.964 189 V CB 1.558 33.414 31.823 0.055 0.000 1.004 189 V HN 0.624 nan 8.190 nan 0.000 0.466 190 K N 2.481 122.905 120.400 0.039 0.000 2.484 190 K HA 0.091 4.411 4.320 0.000 0.000 0.280 190 K C 1.528 178.142 176.600 0.023 0.000 1.013 190 K CA 0.799 57.103 56.287 0.028 0.000 1.029 190 K CB 0.233 32.746 32.500 0.023 0.000 0.902 190 K HN 0.913 nan 8.250 nan 0.000 0.481 191 G N 4.073 112.885 108.800 0.019 0.000 3.359 191 G HA2 -0.446 3.514 3.960 0.000 0.000 0.338 191 G HA3 -0.446 3.514 3.960 0.000 0.000 0.338 191 G C 0.969 175.879 174.900 0.016 0.000 1.486 191 G CA 1.307 46.416 45.100 0.016 0.000 1.570 191 G HN 0.841 nan 8.290 nan 0.000 1.093 192 A N 0.065 122.895 122.820 0.016 0.000 2.268 192 A HA 0.522 4.842 4.320 0.000 0.000 0.221 192 A C 1.002 178.596 177.584 0.017 0.000 1.287 192 A CA 0.431 52.477 52.037 0.015 0.000 0.902 192 A CB -0.238 18.771 19.000 0.015 0.000 0.877 192 A HN 0.774 nan 8.150 nan 0.000 0.487 193 V N 2.385 122.309 119.914 0.017 0.000 2.546 193 V HA -0.018 4.102 4.120 0.000 0.000 0.279 193 V C -1.883 174.219 176.094 0.014 0.000 0.968 193 V CA -0.644 61.666 62.300 0.016 0.000 1.157 193 V CB -0.891 30.942 31.823 0.017 0.000 0.938 193 V HN 0.401 nan 8.190 nan 0.000 0.464 194 P HA 0.224 nan 4.420 nan 0.000 0.267 194 P C 0.526 177.833 177.300 0.012 0.000 1.195 194 P CA 1.253 64.361 63.100 0.013 0.000 0.773 194 P CB 0.337 32.045 31.700 0.014 0.000 0.837 195 G N 0.890 109.697 108.800 0.012 0.000 3.316 195 G HA2 0.140 4.100 3.960 0.000 0.000 0.445 195 G HA3 0.140 4.100 3.960 0.000 0.000 0.445 195 G C -0.136 174.770 174.900 0.010 0.000 1.002 195 G CA -0.362 44.745 45.100 0.011 0.000 0.818 195 G HN 0.639 nan 8.290 nan 0.000 0.404 196 A N 2.973 125.799 122.820 0.009 0.000 2.302 196 A HA 0.787 5.107 4.320 0.000 0.000 0.295 196 A C 1.554 179.142 177.584 0.007 0.000 1.235 196 A CA 0.806 52.847 52.037 0.008 0.000 0.876 196 A CB 0.418 19.422 19.000 0.007 0.000 1.133 196 A HN 2.059 nan 8.150 nan 0.000 0.533 197 T N -0.142 114.415 114.554 0.006 0.000 2.942 197 T HA 0.309 4.659 4.350 0.000 0.000 0.265 197 T C 1.187 175.891 174.700 0.007 0.000 1.062 197 T CA 1.275 63.379 62.100 0.006 0.000 1.139 197 T CB 0.111 68.983 68.868 0.006 0.000 0.883 197 T HN 1.764 nan 8.240 nan 0.000 0.468 198 G N -0.264 108.540 108.800 0.007 0.000 4.199 198 G HA2 0.190 4.150 3.960 0.000 0.000 0.220 198 G HA3 0.190 4.150 3.960 0.000 0.000 0.220 198 G C -0.055 174.849 174.900 0.007 0.000 0.841 198 G CA 0.132 45.236 45.100 0.006 0.000 0.973 198 G HN 0.678 nan 8.290 nan 0.000 0.743 199 S N 0.692 116.396 115.700 0.006 0.000 2.745 199 S HA 0.412 4.882 4.470 0.000 0.000 0.283 199 S C 0.748 175.350 174.600 0.004 0.000 1.170 199 S CA -0.192 58.012 58.200 0.006 0.000 1.119 199 S CB 0.753 63.957 63.200 0.007 0.000 1.035 199 S HN 0.147 nan 8.310 nan 0.000 0.483 200 D N 2.707 123.109 120.400 0.003 0.000 2.228 200 D HA -0.065 4.575 4.640 0.000 0.000 0.203 200 D C 0.889 177.186 176.300 -0.004 0.000 0.988 200 D CA 0.973 54.972 54.000 -0.000 0.000 0.864 200 D CB -0.269 40.531 40.800 -0.001 0.000 0.928 200 D HN 0.577 nan 8.370 nan 0.000 0.469 201 L N -0.973 120.248 121.223 -0.003 0.000 0.586 201 L HA -0.225 4.115 4.340 0.000 0.000 0.356 201 L C -0.832 176.030 176.870 -0.014 0.000 0.958 201 L CA 0.510 55.345 54.840 -0.008 0.000 1.223 201 L CB -0.019 42.034 42.059 -0.010 0.000 0.019 201 L HN 0.136 nan 8.230 nan 0.000 0.091 202 I N 0.553 121.111 120.570 -0.021 0.000 2.771 202 I HA 0.610 4.781 4.170 0.000 0.000 0.291 202 I C -1.244 174.842 176.117 -0.053 0.000 1.527 202 I CA -0.564 60.715 61.300 -0.036 0.000 1.024 202 I CB 1.868 39.853 38.000 -0.025 0.000 1.388 202 I HN 0.569 nan 8.210 nan 0.000 0.447 203 V N 4.184 124.045 119.914 -0.088 0.000 2.334 203 V HA 0.581 4.702 4.120 0.000 0.000 0.281 203 V C -0.336 175.662 176.094 -0.160 0.000 1.016 203 V CA -0.415 61.800 62.300 -0.141 0.000 0.832 203 V CB 1.030 32.723 31.823 -0.217 0.000 0.999 203 V HN 0.785 nan 8.190 nan 0.000 0.439 204 K N 4.322 124.650 120.400 -0.120 0.000 2.724 204 K HA 0.483 4.803 4.320 0.000 0.000 0.198 204 K C -2.220 174.328 176.600 -0.086 0.000 1.099 204 K CA -1.475 54.759 56.287 -0.089 0.000 1.025 204 K CB 1.073 33.554 32.500 -0.031 0.000 1.509 204 K HN 0.470 nan 8.250 nan 0.000 0.564 205 P HA -0.121 nan 4.420 nan 0.000 0.250 205 P C 0.241 177.564 177.300 0.039 0.000 1.239 205 P CA 0.768 63.808 63.100 -0.100 0.000 0.756 205 P CB 0.295 31.799 31.700 -0.326 0.000 1.013 206 A N -1.482 121.352 122.820 0.025 0.000 2.548 206 A HA 0.147 4.467 4.320 0.000 0.000 0.236 206 A C 1.658 179.261 177.584 0.031 0.000 1.246 206 A CA 0.071 52.134 52.037 0.043 0.000 0.993 206 A CB -0.497 18.530 19.000 0.046 0.000 1.209 206 A HN 0.021 nan 8.150 nan 0.000 0.570 207 V N 0.940 120.867 119.914 0.022 0.000 2.568 207 V HA -0.270 3.850 4.120 0.000 0.000 0.253 207 V C 2.182 178.292 176.094 0.026 0.000 1.072 207 V CA 2.671 64.986 62.300 0.026 0.000 1.084 207 V CB -0.606 31.231 31.823 0.024 0.000 0.676 207 V HN 0.594 nan 8.190 nan 0.000 0.469 208 K N 0.293 120.708 120.400 0.025 0.000 2.127 208 K HA -0.137 4.183 4.320 0.000 0.000 0.208 208 K C 1.206 177.819 176.600 0.022 0.000 1.047 208 K CA 1.092 57.393 56.287 0.023 0.000 0.927 208 K CB -0.431 32.084 32.500 0.025 0.000 0.716 208 K HN 0.640 nan 8.250 nan 0.000 0.450 209 A N 0.000 122.834 122.820 0.024 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.050 52.037 0.022 0.000 0.836 209 A CB 0.000 19.015 19.000 0.025 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486