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 2z9s_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.633 174.600 0.055 0.000 1.055 3 S CA 0.000 58.253 58.200 0.088 0.000 1.107 3 S CB 0.000 63.282 63.200 0.136 0.000 0.593 4 G N 3.466 112.276 108.800 0.018 0.000 2.557 4 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.292 4 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.292 4 G C 0.263 175.126 174.900 -0.063 0.000 1.162 4 G CA 0.537 45.623 45.100 -0.025 0.000 0.964 4 G HN 0.936 nan 8.290 nan 0.000 0.541 5 N N 1.833 120.458 118.700 -0.125 0.000 2.159 5 N HA 0.456 5.196 4.740 -0.001 0.000 0.217 5 N C 0.515 175.909 175.510 -0.193 0.000 1.223 5 N CA 0.746 53.707 53.050 -0.149 0.000 0.896 5 N CB 1.035 39.429 38.487 -0.155 0.000 1.064 5 N HN 0.937 nan 8.380 nan 0.000 0.518 6 A N 1.296 123.988 122.820 -0.213 0.000 2.276 6 A HA 0.504 4.824 4.320 -0.001 0.000 0.300 6 A C -0.152 177.428 177.584 -0.006 0.000 1.235 6 A CA -0.114 51.808 52.037 -0.191 0.000 0.867 6 A CB 0.460 19.275 19.000 -0.309 0.000 1.137 6 A HN 0.021 nan 8.150 nan 0.000 0.527 7 K N 3.297 123.723 120.400 0.042 0.000 2.471 7 K HA 0.436 4.756 4.320 -0.001 0.000 0.252 7 K C -0.490 176.215 176.600 0.175 0.000 0.938 7 K CA -0.519 55.842 56.287 0.124 0.000 0.796 7 K CB 2.234 34.810 32.500 0.128 0.000 1.161 7 K HN 0.794 nan 8.250 nan 0.000 0.425 8 I N -0.776 119.881 120.570 0.145 0.000 2.683 8 I HA 0.290 4.460 4.170 -0.001 0.000 0.286 8 I C 0.774 176.920 176.117 0.049 0.000 1.175 8 I CA 0.770 62.123 61.300 0.089 0.000 1.429 8 I CB 0.271 38.315 38.000 0.073 0.000 1.371 8 I HN 0.931 nan 8.210 nan 0.000 0.569 9 G N 3.763 112.535 108.800 -0.047 0.000 2.253 9 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.209 9 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.209 9 G C -0.023 174.636 174.900 -0.402 0.000 0.997 9 G CA 0.013 44.989 45.100 -0.207 0.000 0.640 9 G HN 0.893 nan 8.290 nan 0.000 0.496 10 H N 0.547 119.605 119.070 -0.021 0.000 2.797 10 H HA 0.594 5.149 4.556 -0.000 0.000 0.362 10 H C -2.612 172.695 175.328 -0.034 0.000 1.183 10 H CA -1.949 54.083 56.048 -0.027 0.000 1.197 10 H CB 1.556 31.302 29.762 -0.027 0.000 1.835 10 H HN 0.024 nan 8.280 nan 0.000 0.567 11 P HA 0.078 nan 4.420 nan 0.000 0.264 11 P C -0.927 176.389 177.300 0.027 0.000 1.193 11 P CA 0.080 63.200 63.100 0.032 0.000 0.763 11 P CB 0.413 32.124 31.700 0.018 0.000 0.810 12 A N 6.184 129.019 122.820 0.026 0.000 2.477 12 A HA 0.318 4.637 4.320 -0.001 0.000 0.246 12 A C -1.921 175.668 177.584 0.008 0.000 1.078 12 A CA -1.084 50.979 52.037 0.044 0.000 0.770 12 A CB -1.212 17.882 19.000 0.157 0.000 1.011 12 A HN 0.443 nan 8.150 nan 0.000 0.494 13 P HA -0.023 nan 4.420 nan 0.000 0.265 13 P C -0.018 177.344 177.300 0.102 0.000 1.167 13 P CA 0.649 63.673 63.100 -0.126 0.000 0.760 13 P CB 0.358 31.773 31.700 -0.475 0.000 0.783 14 S N 1.620 117.359 115.700 0.066 0.000 2.669 14 S HA 0.806 5.275 4.470 -0.001 0.000 0.270 14 S C -0.229 174.486 174.600 0.192 0.000 1.225 14 S CA -0.176 58.042 58.200 0.030 0.000 0.991 14 S CB 0.132 63.304 63.200 -0.047 0.000 0.987 14 S HN 0.505 nan 8.310 nan 0.000 0.552 15 F N -1.122 118.825 119.950 -0.004 0.000 2.799 15 F HA 0.721 5.247 4.527 -0.001 0.000 0.316 15 F C -1.335 174.450 175.800 -0.026 0.000 1.155 15 F CA -1.132 56.868 58.000 0.001 0.000 0.916 15 F CB 1.288 40.300 39.000 0.020 0.000 1.294 15 F HN 0.503 nan 8.300 nan 0.000 0.447 16 K N 2.067 122.614 120.400 0.244 0.000 2.571 16 K HA 0.842 5.162 4.320 -0.001 0.000 0.252 16 K C -2.038 174.679 176.600 0.195 0.000 0.956 16 K CA -0.392 55.975 56.287 0.134 0.000 0.822 16 K CB 1.976 34.493 32.500 0.029 0.000 1.286 16 K HN 1.578 nan 8.250 nan 0.000 0.439 17 A N 1.834 124.770 122.820 0.194 0.000 2.599 17 A HA 0.578 4.898 4.320 -0.001 0.000 0.290 17 A C -1.202 176.451 177.584 0.115 0.000 1.101 17 A CA -0.775 51.344 52.037 0.136 0.000 0.674 17 A CB 1.575 20.646 19.000 0.119 0.000 1.277 17 A HN 0.510 nan 8.150 nan 0.000 0.419 18 T N 1.593 116.208 114.554 0.101 0.000 2.761 18 T HA 0.564 4.914 4.350 -0.001 0.000 0.296 18 T C 0.192 174.968 174.700 0.126 0.000 0.934 18 T CA 0.702 62.883 62.100 0.135 0.000 1.091 18 T CB 0.631 69.594 68.868 0.158 0.000 0.896 18 T HN 1.358 nan 8.240 nan 0.000 0.515 19 A N 3.079 125.982 122.820 0.138 0.000 2.374 19 A HA 0.724 5.044 4.320 -0.001 0.000 0.317 19 A C -0.347 177.230 177.584 -0.012 0.000 1.094 19 A CA -0.807 51.253 52.037 0.038 0.000 0.765 19 A CB 1.292 20.323 19.000 0.051 0.000 1.268 19 A HN 0.647 nan 8.150 nan 0.000 0.438 20 V N 4.159 123.898 119.914 -0.292 0.000 2.368 20 V HA 0.189 4.309 4.120 -0.001 0.000 0.266 20 V C 0.318 176.360 176.094 -0.088 0.000 1.045 20 V CA -0.493 61.609 62.300 -0.330 0.000 0.899 20 V CB 0.365 31.853 31.823 -0.558 0.000 1.006 20 V HN 0.850 nan 8.190 nan 0.000 0.470 21 M N 7.746 127.355 119.600 0.015 0.000 2.240 21 M HA 0.171 4.650 4.480 -0.001 0.000 0.317 21 M C -0.621 175.684 176.300 0.007 0.000 1.087 21 M CA -2.238 53.080 55.300 0.030 0.000 1.176 21 M CB 0.148 32.786 32.600 0.064 0.000 1.439 21 M HN 0.300 nan 8.290 nan 0.000 0.452 22 P HA -0.185 nan 4.420 nan 0.000 0.218 22 P C 0.056 177.362 177.300 0.010 0.000 1.146 22 P CA 1.638 64.740 63.100 0.004 0.000 0.813 22 P CB -0.290 31.423 31.700 0.022 0.000 0.778 23 D N -1.449 118.967 120.400 0.027 0.000 2.460 23 D HA 0.349 4.989 4.640 -0.001 0.000 0.229 23 D C 0.910 177.238 176.300 0.046 0.000 1.170 23 D CA -0.220 53.801 54.000 0.035 0.000 0.827 23 D CB -0.492 40.333 40.800 0.042 0.000 0.973 23 D HN 0.188 nan 8.370 nan 0.000 0.496 24 G N 1.104 109.928 108.800 0.040 0.000 2.915 24 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.337 24 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.337 24 G C -0.437 174.532 174.900 0.114 0.000 1.477 24 G CA -0.159 44.980 45.100 0.066 0.000 0.916 24 G HN 1.192 nan 8.290 nan 0.000 0.550 25 Q N -1.448 118.463 119.800 0.186 0.000 3.097 25 Q HA -0.081 4.259 4.340 -0.001 0.000 0.068 25 Q C -0.465 175.727 176.000 0.321 0.000 1.636 25 Q CA 0.510 56.477 55.803 0.274 0.000 0.314 25 Q CB -1.310 27.531 28.738 0.172 0.000 0.590 25 Q HN 1.512 nan 8.270 nan 0.000 0.321 26 F N 3.053 123.008 119.950 0.008 0.000 2.640 26 F HA 0.405 4.932 4.527 -0.001 0.000 0.329 26 F C 1.105 176.923 175.800 0.030 0.000 1.224 26 F CA 1.371 59.349 58.000 -0.036 0.000 1.373 26 F CB 0.229 38.975 39.000 -0.423 0.000 1.129 26 F HN 0.687 nan 8.300 nan 0.000 0.610 27 K N 0.406 120.953 120.400 0.245 0.000 2.707 27 K HA 0.100 4.420 4.320 -0.001 0.000 0.275 27 K C -2.453 174.221 176.600 0.124 0.000 1.060 27 K CA -0.711 55.662 56.287 0.144 0.000 0.969 27 K CB 0.767 33.336 32.500 0.115 0.000 1.379 27 K HN 0.446 nan 8.250 nan 0.000 0.409 28 D N 4.444 124.895 120.400 0.085 0.000 2.365 28 D HA 0.243 4.882 4.640 -0.001 0.000 0.237 28 D C 0.167 176.500 176.300 0.054 0.000 1.190 28 D CA -0.094 53.951 54.000 0.074 0.000 0.867 28 D CB 0.575 41.407 40.800 0.053 0.000 1.050 28 D HN 0.298 nan 8.370 nan 0.000 0.491 29 I N 1.190 121.809 120.570 0.081 0.000 2.566 29 I HA 0.292 4.462 4.170 -0.001 0.000 0.303 29 I C 0.271 176.416 176.117 0.047 0.000 0.983 29 I CA -0.389 60.957 61.300 0.078 0.000 1.235 29 I CB 1.460 39.556 38.000 0.160 0.000 1.386 29 I HN 0.125 nan 8.210 nan 0.000 0.494 30 S N 4.923 120.585 115.700 -0.063 0.000 2.619 30 S HA 0.207 4.676 4.470 -0.001 0.000 0.280 30 S C 0.556 174.913 174.600 -0.404 0.000 1.150 30 S CA -0.533 57.504 58.200 -0.271 0.000 0.978 30 S CB 1.850 64.921 63.200 -0.215 0.000 1.041 30 S HN 0.553 nan 8.310 nan 0.000 0.485 31 L N 3.910 124.524 121.223 -1.014 0.000 2.270 31 L HA -0.168 4.171 4.340 -0.001 0.000 0.217 31 L C 2.201 178.913 176.870 -0.263 0.000 1.107 31 L CA 2.531 56.939 54.840 -0.720 0.000 0.772 31 L CB -0.805 40.526 42.059 -1.213 0.000 0.902 31 L HN 0.849 nan 8.230 nan 0.000 0.439 32 S N -2.055 113.466 115.700 -0.299 0.000 2.428 32 S HA -0.121 4.349 4.470 -0.001 0.000 0.230 32 S C 1.497 175.988 174.600 -0.182 0.000 1.014 32 S CA 0.751 58.839 58.200 -0.187 0.000 0.957 32 S CB -0.688 62.407 63.200 -0.174 0.000 0.784 32 S HN 0.526 nan 8.310 nan 0.000 0.499 33 D N 0.574 120.806 120.400 -0.281 0.000 2.403 33 D HA -0.050 4.590 4.640 -0.001 0.000 0.227 33 D C 0.126 176.065 176.300 -0.601 0.000 0.995 33 D CA 0.846 54.575 54.000 -0.451 0.000 0.928 33 D CB -0.295 40.121 40.800 -0.640 0.000 0.887 33 D HN 0.629 nan 8.370 nan 0.000 0.529 34 Y N 0.123 120.361 120.300 -0.103 0.000 2.612 34 Y HA 0.223 4.773 4.550 -0.001 0.000 0.250 34 Y C 0.971 176.842 175.900 -0.048 0.000 1.175 34 Y CA -0.613 57.448 58.100 -0.064 0.000 1.205 34 Y CB 0.222 38.642 38.460 -0.067 0.000 1.201 34 Y HN -0.303 nan 8.280 nan 0.000 0.532 35 K N -0.196 120.223 120.400 0.033 0.000 2.274 35 K HA 0.177 4.497 4.320 -0.001 0.000 0.255 35 K C 1.435 178.061 176.600 0.042 0.000 1.005 35 K CA 1.343 57.641 56.287 0.017 0.000 0.864 35 K CB -0.194 32.294 32.500 -0.020 0.000 1.013 35 K HN 0.426 nan 8.250 nan 0.000 0.519 36 G N 0.407 109.230 108.800 0.038 0.000 2.212 36 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.266 36 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.266 36 G C -0.524 174.440 174.900 0.106 0.000 0.978 36 G CA 1.183 46.319 45.100 0.059 0.000 0.632 36 G HN 0.580 nan 8.290 nan 0.000 0.537 37 K N -1.286 119.191 120.400 0.129 0.000 2.527 37 K HA 0.640 4.960 4.320 -0.001 0.000 0.260 37 K C -0.591 176.135 176.600 0.210 0.000 0.937 37 K CA -1.384 55.022 56.287 0.198 0.000 0.826 37 K CB 1.447 34.062 32.500 0.193 0.000 1.359 37 K HN -0.027 nan 8.250 nan 0.000 0.434 38 Y N 0.712 121.064 120.300 0.087 0.000 2.511 38 Y HA 0.212 4.761 4.550 -0.000 0.000 0.347 38 Y C 0.228 176.157 175.900 0.048 0.000 1.257 38 Y CA 0.212 58.361 58.100 0.081 0.000 1.469 38 Y CB 0.994 39.526 38.460 0.119 0.000 1.353 38 Y HN 0.298 nan 8.280 nan 0.000 0.617 39 V N 2.531 122.525 119.914 0.133 0.000 2.612 39 V HA 0.239 4.358 4.120 -0.001 0.000 0.301 39 V C -1.083 175.051 176.094 0.067 0.000 1.059 39 V CA -1.035 61.278 62.300 0.022 0.000 0.886 39 V CB 1.705 33.481 31.823 -0.079 0.000 1.007 39 V HN 0.403 nan 8.190 nan 0.000 0.426 40 V N 5.740 125.657 119.914 0.005 0.000 2.304 40 V HA 0.380 4.500 4.120 -0.001 0.000 0.269 40 V C -0.538 175.575 176.094 0.033 0.000 1.036 40 V CA -0.280 62.029 62.300 0.014 0.000 0.840 40 V CB 0.993 32.735 31.823 -0.134 0.000 1.036 40 V HN 0.676 nan 8.190 nan 0.000 0.466 41 F N 8.679 128.582 119.950 -0.080 0.000 2.391 41 F HA 0.696 5.222 4.527 -0.001 0.000 0.359 41 F C -0.478 175.246 175.800 -0.127 0.000 1.122 41 F CA -2.092 55.789 58.000 -0.198 0.000 1.120 41 F CB 0.868 39.723 39.000 -0.242 0.000 1.142 41 F HN 0.442 nan 8.300 nan 0.000 0.483 42 F N 5.460 125.013 119.950 -0.663 0.000 2.540 42 F HA 0.757 5.284 4.527 -0.001 0.000 0.317 42 F C -1.920 173.460 175.800 -0.701 0.000 1.104 42 F CA -1.647 55.986 58.000 -0.612 0.000 0.913 42 F CB 0.740 39.473 39.000 -0.446 0.000 1.170 42 F HN 0.197 nan 8.300 nan 0.000 0.450 43 F N 2.856 122.598 119.950 -0.346 0.000 2.408 43 F HA 0.661 5.188 4.527 -0.000 0.000 0.325 43 F C -0.532 175.281 175.800 0.021 0.000 1.082 43 F CA -0.796 56.992 58.000 -0.353 0.000 1.032 43 F CB 1.645 40.467 39.000 -0.297 0.000 1.259 43 F HN 0.628 nan 8.300 nan 0.000 0.503 44 Y N -0.464 119.929 120.300 0.156 0.000 2.519 44 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 44 Y C -2.810 173.133 175.900 0.071 0.000 1.089 44 Y CA -2.674 55.517 58.100 0.153 0.000 1.025 44 Y CB 0.765 39.349 38.460 0.207 0.000 1.318 44 Y HN 0.227 nan 8.280 nan 0.000 0.452 45 P HA -0.183 nan 4.420 nan 0.000 0.207 45 P C -0.573 176.700 177.300 -0.046 0.000 1.115 45 P CA 2.035 65.129 63.100 -0.009 0.000 0.956 45 P CB 0.244 31.961 31.700 0.028 0.000 0.774 46 L N -3.135 118.122 121.223 0.057 0.000 2.415 46 L HA 0.376 4.716 4.340 -0.001 0.000 0.256 46 L C -0.589 176.225 176.870 -0.093 0.000 1.010 46 L CA -1.180 53.645 54.840 -0.025 0.000 0.826 46 L CB 1.943 43.941 42.059 -0.102 0.000 1.405 46 L HN -0.242 nan 8.230 nan 0.000 0.410 47 D N 0.769 121.019 120.400 -0.249 0.000 2.341 47 D HA 0.365 5.004 4.640 -0.001 0.000 0.245 47 D C -0.224 175.469 176.300 -1.011 0.000 1.106 47 D CA 0.420 53.825 54.000 -0.991 0.000 0.905 47 D CB 0.534 41.022 40.800 -0.520 0.000 1.202 47 D HN 0.363 nan 8.370 nan 0.000 0.426 48 F N -1.027 117.800 119.950 -1.872 0.000 3.056 48 F HA -0.261 4.265 4.527 -0.001 0.000 0.301 48 F C 1.073 176.526 175.800 -0.578 0.000 0.907 48 F CA 0.653 58.119 58.000 -0.890 0.000 1.113 48 F CB -2.248 36.419 39.000 -0.555 0.000 1.123 48 F HN 0.327 nan 8.300 nan 0.000 0.661 49 T N -3.725 110.521 114.554 -0.513 0.000 2.675 49 T HA 0.816 5.166 4.350 -0.001 0.000 0.241 49 T C 0.732 174.933 174.700 -0.833 0.000 0.949 49 T CA 0.258 61.816 62.100 -0.902 0.000 1.077 49 T CB 1.054 69.582 68.868 -0.566 0.000 1.797 49 T HN -0.100 nan 8.240 nan 0.000 0.551 50 F N -1.029 118.994 119.950 0.122 0.000 2.268 50 F HA 0.381 4.908 4.527 -0.001 0.000 0.262 50 F C 2.462 178.324 175.800 0.104 0.000 0.910 50 F CA -0.447 57.623 58.000 0.116 0.000 1.142 50 F CB -0.873 38.178 39.000 0.086 0.000 1.229 50 F HN 0.235 nan 8.300 nan 0.000 0.781 51 V N 0.085 120.160 119.914 0.269 0.000 2.490 51 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 51 V C 2.261 178.433 176.094 0.130 0.000 1.061 51 V CA 2.117 64.522 62.300 0.176 0.000 1.064 51 V CB -1.021 30.899 31.823 0.161 0.000 0.670 51 V HN 0.332 nan 8.190 nan 0.000 0.461 52 S N 0.592 116.369 115.700 0.128 0.000 2.378 52 S HA -0.142 4.327 4.470 -0.001 0.000 0.221 52 S C 0.282 174.911 174.600 0.048 0.000 1.037 52 S CA 2.138 60.397 58.200 0.098 0.000 1.069 52 S CB -1.509 61.765 63.200 0.122 0.000 1.006 52 S HN 0.568 nan 8.310 nan 0.000 0.423 53 P HA -0.215 nan 4.420 nan 0.000 0.217 53 P C 1.808 179.053 177.300 -0.091 0.000 1.158 53 P CA 2.385 65.453 63.100 -0.055 0.000 0.887 53 P CB -0.750 31.003 31.700 0.088 0.000 0.792 54 T N -2.314 112.236 114.554 -0.005 0.000 2.759 54 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 54 T C 1.847 176.519 174.700 -0.047 0.000 1.042 54 T CA 1.399 63.485 62.100 -0.024 0.000 1.140 54 T CB -0.871 68.004 68.868 0.012 0.000 0.864 54 T HN 0.227 nan 8.240 nan 0.000 0.455 55 E N 0.680 120.869 120.200 -0.019 0.000 2.028 55 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 55 E C 2.248 178.849 176.600 0.001 0.000 0.988 55 E CA 1.425 57.815 56.400 -0.017 0.000 0.799 55 E CB -0.303 29.418 29.700 0.034 0.000 0.755 55 E HN 0.657 nan 8.360 nan 0.000 0.447 56 I N 0.528 121.089 120.570 -0.014 0.000 2.252 56 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 56 I C 2.094 178.206 176.117 -0.008 0.000 1.102 56 I CA 1.129 62.465 61.300 0.061 0.000 1.385 56 I CB -0.253 37.700 38.000 -0.079 0.000 1.064 56 I HN 0.082 nan 8.210 nan 0.000 0.414 57 I N 1.389 121.884 120.570 -0.125 0.000 2.361 57 I HA -0.228 3.942 4.170 -0.001 0.000 0.251 57 I C 2.386 178.459 176.117 -0.074 0.000 1.133 57 I CA 1.874 63.098 61.300 -0.128 0.000 1.413 57 I CB -1.114 36.786 38.000 -0.166 0.000 1.073 57 I HN 0.425 nan 8.210 nan 0.000 0.424 58 A N 0.249 123.016 122.820 -0.090 0.000 1.902 58 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 58 A C 2.068 179.552 177.584 -0.168 0.000 1.181 58 A CA 1.445 53.391 52.037 -0.153 0.000 0.623 58 A CB -1.035 17.825 19.000 -0.234 0.000 0.818 58 A HN 0.416 nan 8.150 nan 0.000 0.443 59 F N -0.227 119.678 119.950 -0.075 0.000 2.206 59 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 59 F C 2.917 178.751 175.800 0.056 0.000 1.090 59 F CA 1.336 59.335 58.000 -0.002 0.000 1.323 59 F CB -0.394 38.514 39.000 -0.154 0.000 1.028 59 F HN 0.249 nan 8.300 nan 0.000 0.492 60 S N -0.066 115.738 115.700 0.174 0.000 2.370 60 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 60 S C 1.840 176.483 174.600 0.072 0.000 1.033 60 S CA 1.993 60.251 58.200 0.096 0.000 1.011 60 S CB -0.385 62.819 63.200 0.008 0.000 0.852 60 S HN 0.291 nan 8.310 nan 0.000 0.457 61 D N 0.931 121.351 120.400 0.033 0.000 2.077 61 D HA -0.008 4.631 4.640 -0.001 0.000 0.196 61 D C 2.024 178.340 176.300 0.027 0.000 0.986 61 D CA 1.028 55.033 54.000 0.009 0.000 0.829 61 D CB -0.390 40.391 40.800 -0.032 0.000 0.983 61 D HN 0.436 nan 8.370 nan 0.000 0.453 62 R N 0.964 121.480 120.500 0.027 0.000 2.346 62 R HA 0.202 4.542 4.340 -0.001 0.000 0.199 62 R C 1.909 178.280 176.300 0.118 0.000 1.015 62 R CA 0.346 56.447 56.100 0.003 0.000 1.058 62 R CB -0.118 30.123 30.300 -0.098 0.000 0.921 62 R HN 0.061 nan 8.270 nan 0.000 0.475 63 A N 1.802 124.769 122.820 0.245 0.000 1.940 63 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 63 A C 1.979 179.713 177.584 0.249 0.000 1.190 63 A CA 1.543 53.794 52.037 0.357 0.000 0.647 63 A CB -0.267 18.863 19.000 0.217 0.000 0.821 63 A HN 0.208 nan 8.150 nan 0.000 0.457 64 E N -0.141 120.126 120.200 0.112 0.000 2.160 64 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 64 E C 1.898 178.511 176.600 0.021 0.000 0.991 64 E CA 1.409 57.847 56.400 0.063 0.000 0.810 64 E CB -0.280 29.435 29.700 0.025 0.000 0.742 64 E HN 0.818 nan 8.360 nan 0.000 0.466 65 E N -0.992 119.164 120.200 -0.073 0.000 2.204 65 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 65 E C 1.857 178.326 176.600 -0.218 0.000 0.989 65 E CA 0.576 56.853 56.400 -0.205 0.000 0.824 65 E CB -0.126 29.346 29.700 -0.379 0.000 0.756 65 E HN 0.276 nan 8.360 nan 0.000 0.477 66 F N 1.136 121.122 119.950 0.060 0.000 2.147 66 F HA -0.037 4.489 4.527 -0.000 0.000 0.291 66 F C 2.279 178.121 175.800 0.071 0.000 1.093 66 F CA 0.517 58.566 58.000 0.081 0.000 1.263 66 F CB 0.032 39.102 39.000 0.117 0.000 1.036 66 F HN -0.218 nan 8.300 nan 0.000 0.481 67 K N 0.905 121.458 120.400 0.255 0.000 2.113 67 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 67 K C 1.844 178.512 176.600 0.114 0.000 1.047 67 K CA 1.261 57.647 56.287 0.165 0.000 0.928 67 K CB -0.406 32.172 32.500 0.130 0.000 0.716 67 K HN 0.058 nan 8.250 nan 0.000 0.446 68 K N 0.324 120.771 120.400 0.079 0.000 2.044 68 K HA -0.106 4.213 4.320 -0.001 0.000 0.210 68 K C 1.355 177.989 176.600 0.055 0.000 1.049 68 K CA 1.360 57.674 56.287 0.045 0.000 0.927 68 K CB -0.123 32.381 32.500 0.006 0.000 0.713 68 K HN 0.094 nan 8.250 nan 0.000 0.443 69 L N 1.540 122.804 121.223 0.069 0.000 2.645 69 L HA -0.011 4.329 4.340 -0.001 0.000 0.235 69 L C 0.374 177.300 176.870 0.093 0.000 1.150 69 L CA -0.045 54.837 54.840 0.069 0.000 0.911 69 L CB -0.604 41.499 42.059 0.073 0.000 1.077 69 L HN 0.425 nan 8.230 nan 0.000 0.438 70 N N 0.494 119.264 118.700 0.116 0.000 2.696 70 N HA -0.235 4.504 4.740 -0.001 0.000 0.256 70 N C -0.985 174.634 175.510 0.181 0.000 1.031 70 N CA 0.605 53.735 53.050 0.134 0.000 0.730 70 N CB -1.103 37.453 38.487 0.116 0.000 0.894 70 N HN 0.353 nan 8.380 nan 0.000 0.544 71 C N 1.789 121.213 119.300 0.206 0.000 2.481 71 C HA 0.525 4.984 4.460 -0.001 0.000 0.324 71 C C -0.044 175.043 174.990 0.161 0.000 1.170 71 C CA -0.603 58.555 59.018 0.233 0.000 1.361 71 C CB 1.710 29.640 27.740 0.316 0.000 1.977 71 C HN 0.645 nan 8.230 nan 0.000 0.459 72 Q N 3.356 123.189 119.800 0.055 0.000 2.241 72 Q HA 0.738 5.078 4.340 -0.001 0.000 0.254 72 Q C -1.155 174.742 176.000 -0.172 0.000 0.917 72 Q CA -0.177 55.576 55.803 -0.084 0.000 0.919 72 Q CB 1.611 30.173 28.738 -0.294 0.000 1.237 72 Q HN 0.684 nan 8.270 nan 0.000 0.434 73 V N 5.631 125.435 119.914 -0.183 0.000 2.581 73 V HA 0.608 4.728 4.120 -0.001 0.000 0.303 73 V C -0.443 175.553 176.094 -0.163 0.000 1.041 73 V CA -0.617 61.549 62.300 -0.225 0.000 0.907 73 V CB 1.671 33.320 31.823 -0.290 0.000 0.994 73 V HN 0.773 nan 8.190 nan 0.000 0.442 74 I N 3.062 123.550 120.570 -0.137 0.000 2.607 74 I HA 0.623 4.793 4.170 -0.001 0.000 0.290 74 I C 0.327 176.218 176.117 -0.377 0.000 1.129 74 I CA -0.475 60.730 61.300 -0.158 0.000 1.042 74 I CB 2.167 40.088 38.000 -0.132 0.000 1.242 74 I HN 0.693 nan 8.210 nan 0.000 0.421 75 G N 3.649 112.108 108.800 -0.569 0.000 2.434 75 G HA2 0.876 4.835 3.960 -0.001 0.000 0.330 75 G HA3 0.876 4.835 3.960 -0.001 0.000 0.330 75 G C -1.177 173.345 174.900 -0.630 0.000 1.155 75 G CA -0.597 43.786 45.100 -1.194 0.000 0.917 75 G HN 0.869 nan 8.290 nan 0.000 0.493 76 A N 0.075 122.464 122.820 -0.718 0.000 2.566 76 A HA 0.875 5.194 4.320 -0.001 0.000 0.297 76 A C -0.299 176.923 177.584 -0.603 0.000 1.059 76 A CA 0.078 51.809 52.037 -0.511 0.000 0.691 76 A CB 1.580 20.162 19.000 -0.696 0.000 1.282 76 A HN 2.136 nan 8.150 nan 0.000 0.401 77 S N -0.234 115.228 115.700 -0.396 0.000 2.625 77 S HA 0.539 5.009 4.470 -0.001 0.000 0.271 77 S C 0.609 175.110 174.600 -0.165 0.000 1.161 77 S CA 0.049 57.973 58.200 -0.460 0.000 0.820 77 S CB 0.834 63.499 63.200 -0.892 0.000 1.137 77 S HN 1.992 nan 8.310 nan 0.000 0.470 78 V N -1.295 118.532 119.914 -0.145 0.000 3.305 78 V HA 0.161 4.281 4.120 -0.001 0.000 0.269 78 V C 0.321 176.366 176.094 -0.082 0.000 1.157 78 V CA 0.656 62.901 62.300 -0.093 0.000 1.157 78 V CB -1.333 30.435 31.823 -0.091 0.000 0.772 78 V HN 0.761 nan 8.190 nan 0.000 0.498 79 D N 2.526 122.884 120.400 -0.071 0.000 2.382 79 D HA 0.213 4.852 4.640 -0.001 0.000 0.245 79 D C 0.903 177.070 176.300 -0.221 0.000 1.120 79 D CA 0.865 54.838 54.000 -0.045 0.000 0.890 79 D CB 1.678 42.550 40.800 0.120 0.000 1.201 79 D HN 0.613 nan 8.370 nan 0.000 0.433 80 S N 1.563 117.204 115.700 -0.098 0.000 2.611 80 S HA -0.129 4.340 4.470 -0.001 0.000 0.252 80 S C 1.245 175.672 174.600 -0.289 0.000 1.369 80 S CA -0.093 58.062 58.200 -0.074 0.000 0.975 80 S CB 0.782 64.090 63.200 0.179 0.000 0.937 80 S HN 0.597 nan 8.310 nan 0.000 0.584 81 H N 0.536 119.428 119.070 -0.297 0.000 2.372 81 H HA 0.004 4.560 4.556 -0.001 0.000 0.301 81 H C 1.557 176.659 175.328 -0.376 0.000 1.065 81 H CA 1.657 57.403 56.048 -0.503 0.000 1.364 81 H CB -0.462 28.866 29.762 -0.723 0.000 1.406 81 H HN 0.673 nan 8.280 nan 0.000 0.521 82 F N 0.384 120.460 119.950 0.209 0.000 2.051 82 F HA -0.185 4.342 4.527 -0.001 0.000 0.296 82 F C 3.333 179.255 175.800 0.204 0.000 1.122 82 F CA 1.284 59.428 58.000 0.241 0.000 1.201 82 F CB -1.301 37.836 39.000 0.228 0.000 0.978 82 F HN 0.228 nan 8.300 nan 0.000 0.472 83 C N -0.009 119.510 119.300 0.366 0.000 2.391 83 C HA -0.273 4.187 4.460 -0.001 0.000 0.276 83 C C 2.938 178.167 174.990 0.398 0.000 1.217 83 C CA 1.527 60.752 59.018 0.345 0.000 1.766 83 C CB -1.291 26.603 27.740 0.256 0.000 2.046 83 C HN 0.435 nan 8.230 nan 0.000 0.475 84 H N -0.199 118.950 119.070 0.131 0.000 2.253 84 H HA -0.100 4.456 4.556 -0.001 0.000 0.296 84 H C 1.921 177.297 175.328 0.080 0.000 1.074 84 H CA 2.123 58.216 56.048 0.074 0.000 1.263 84 H CB -1.086 28.586 29.762 -0.149 0.000 1.363 84 H HN 0.415 nan 8.280 nan 0.000 0.489 85 L N 0.597 121.903 121.223 0.139 0.000 1.990 85 L HA -0.223 4.116 4.340 -0.001 0.000 0.213 85 L C 2.467 179.459 176.870 0.203 0.000 1.072 85 L CA 2.168 57.073 54.840 0.109 0.000 0.755 85 L CB -1.301 40.833 42.059 0.125 0.000 0.889 85 L HN 0.316 nan 8.230 nan 0.000 0.432 86 A N -1.245 121.756 122.820 0.302 0.000 1.896 86 A HA -0.339 3.981 4.320 -0.001 0.000 0.220 86 A C 2.156 179.993 177.584 0.423 0.000 1.206 86 A CA 2.355 54.610 52.037 0.364 0.000 0.647 86 A CB -1.672 17.587 19.000 0.431 0.000 0.828 86 A HN 0.753 nan 8.150 nan 0.000 0.455 87 W N 0.892 122.261 121.300 0.115 0.000 2.333 87 W HA -0.205 4.455 4.660 -0.000 0.000 0.316 87 W C 2.015 178.435 176.519 -0.165 0.000 1.215 87 W CA 1.845 59.014 57.345 -0.294 0.000 1.278 87 W CB -0.948 28.049 29.460 -0.772 0.000 1.154 87 W HN 0.520 nan 8.180 nan 0.000 0.486 88 I N 1.395 121.941 120.570 -0.040 0.000 2.248 88 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 88 I C 1.187 177.262 176.117 -0.070 0.000 1.107 88 I CA 2.096 63.288 61.300 -0.179 0.000 1.373 88 I CB -1.078 36.841 38.000 -0.135 0.000 1.055 88 I HN -0.117 nan 8.210 nan 0.000 0.418 89 N N 1.364 120.090 118.700 0.044 0.000 2.441 89 N HA 0.084 4.824 4.740 -0.001 0.000 0.225 89 N C -0.579 174.991 175.510 0.100 0.000 1.208 89 N CA 0.346 53.440 53.050 0.073 0.000 0.847 89 N CB -0.382 38.173 38.487 0.113 0.000 1.121 89 N HN 0.460 nan 8.380 nan 0.000 0.479 90 T N 1.676 116.275 114.554 0.075 0.000 2.861 90 T HA 0.343 4.692 4.350 -0.001 0.000 0.287 90 T C -2.628 172.092 174.700 0.033 0.000 1.003 90 T CA -1.374 60.798 62.100 0.120 0.000 0.977 90 T CB 2.884 71.915 68.868 0.272 0.000 0.996 90 T HN 0.010 nan 8.240 nan 0.000 0.448 91 P HA 0.205 nan 4.420 nan 0.000 0.271 91 P C 0.466 177.772 177.300 0.009 0.000 1.216 91 P CA -0.337 62.773 63.100 0.016 0.000 0.776 91 P CB 1.203 32.923 31.700 0.033 0.000 0.881 92 K N 1.906 122.289 120.400 -0.029 0.000 2.074 92 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 92 K C 1.691 178.302 176.600 0.019 0.000 1.048 92 K CA 1.817 58.085 56.287 -0.033 0.000 0.926 92 K CB -0.313 32.157 32.500 -0.051 0.000 0.713 92 K HN 0.302 nan 8.250 nan 0.000 0.444 93 K N 1.101 121.516 120.400 0.025 0.000 2.362 93 K HA -0.141 4.178 4.320 -0.001 0.000 0.202 93 K C 1.714 178.356 176.600 0.069 0.000 1.045 93 K CA 1.281 57.592 56.287 0.040 0.000 0.936 93 K CB 0.012 32.532 32.500 0.033 0.000 0.747 93 K HN 0.286 nan 8.250 nan 0.000 0.467 94 Q N -1.810 118.044 119.800 0.091 0.000 2.247 94 Q HA 0.238 4.577 4.340 -0.001 0.000 0.211 94 Q C 0.898 177.016 176.000 0.197 0.000 0.861 94 Q CA 0.697 56.581 55.803 0.135 0.000 0.949 94 Q CB 1.419 30.244 28.738 0.146 0.000 1.115 94 Q HN 0.407 nan 8.270 nan 0.000 0.507 95 G N 0.635 109.539 108.800 0.174 0.000 2.238 95 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 95 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 95 G C 0.577 175.610 174.900 0.222 0.000 0.996 95 G CA -0.360 44.884 45.100 0.241 0.000 0.632 95 G HN 0.547 nan 8.290 nan 0.000 0.503 96 G N -0.371 108.504 108.800 0.125 0.000 2.712 96 G HA2 0.459 4.419 3.960 -0.001 0.000 0.258 96 G HA3 0.459 4.419 3.960 -0.001 0.000 0.258 96 G C 1.214 175.803 174.900 -0.519 0.000 1.241 96 G CA 0.107 45.093 45.100 -0.189 0.000 0.923 96 G HN 0.550 nan 8.290 nan 0.000 0.548 97 L N 0.428 121.141 121.223 -0.850 0.000 2.298 97 L HA 0.270 4.609 4.340 -0.001 0.000 0.209 97 L C 1.725 178.376 176.870 -0.364 0.000 1.084 97 L CA 0.758 55.178 54.840 -0.700 0.000 0.816 97 L CB -0.948 40.574 42.059 -0.896 0.000 0.967 97 L HN 0.996 nan 8.230 nan 0.000 0.460 98 G N 0.680 109.316 108.800 -0.274 0.000 2.855 98 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.352 98 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.352 98 G C -2.519 172.296 174.900 -0.142 0.000 1.415 98 G CA -0.810 44.199 45.100 -0.151 0.000 0.871 98 G HN 0.077 nan 8.290 nan 0.000 0.543 99 P HA 0.139 nan 4.420 nan 0.000 0.268 99 P C -0.010 177.240 177.300 -0.084 0.000 1.189 99 P CA 0.523 63.582 63.100 -0.068 0.000 0.771 99 P CB 0.345 32.023 31.700 -0.037 0.000 0.822 100 M N 2.074 121.633 119.600 -0.069 0.000 2.761 100 M HA 0.259 4.738 4.480 -0.001 0.000 0.305 100 M C 0.480 176.768 176.300 -0.020 0.000 1.235 100 M CA -0.461 54.802 55.300 -0.061 0.000 0.850 100 M CB 1.359 33.908 32.600 -0.086 0.000 1.744 100 M HN 0.230 nan 8.290 nan 0.000 0.480 101 N N -0.124 118.577 118.700 0.003 0.000 2.184 101 N HA 0.338 5.077 4.740 -0.001 0.000 0.234 101 N C -1.089 174.447 175.510 0.044 0.000 1.282 101 N CA 0.036 53.104 53.050 0.030 0.000 0.877 101 N CB 1.208 39.724 38.487 0.047 0.000 1.184 101 N HN 0.279 nan 8.380 nan 0.000 0.510 102 I N 1.316 121.901 120.570 0.025 0.000 2.686 102 I HA 0.420 4.590 4.170 -0.001 0.000 0.295 102 I C -2.460 173.649 176.117 -0.013 0.000 1.114 102 I CA -2.500 58.812 61.300 0.021 0.000 1.038 102 I CB 2.336 40.367 38.000 0.051 0.000 1.238 102 I HN -0.177 nan 8.210 nan 0.000 0.420 103 P HA 0.297 nan 4.420 nan 0.000 0.279 103 P C -1.005 176.256 177.300 -0.065 0.000 1.239 103 P CA -0.528 62.558 63.100 -0.023 0.000 0.789 103 P CB 1.525 33.237 31.700 0.021 0.000 0.933 104 L N 3.917 125.098 121.223 -0.070 0.000 2.318 104 L HA 0.246 4.586 4.340 -0.001 0.000 0.277 104 L C 0.101 177.003 176.870 0.052 0.000 1.008 104 L CA -0.619 54.183 54.840 -0.063 0.000 0.846 104 L CB 1.278 43.240 42.059 -0.161 0.000 1.220 104 L HN 0.130 nan 8.230 nan 0.000 0.423 105 V N 2.003 121.922 119.914 0.008 0.000 2.811 105 V HA 0.376 4.496 4.120 -0.001 0.000 0.302 105 V C 0.601 176.702 176.094 0.012 0.000 1.063 105 V CA -0.242 62.058 62.300 -0.000 0.000 1.088 105 V CB 1.547 33.332 31.823 -0.064 0.000 0.982 105 V HN 0.800 nan 8.190 nan 0.000 0.485 106 S N 1.574 117.218 115.700 -0.093 0.000 2.473 106 S HA 0.464 4.934 4.470 -0.001 0.000 0.307 106 S C -0.716 173.835 174.600 -0.082 0.000 1.094 106 S CA -0.605 57.474 58.200 -0.203 0.000 1.070 106 S CB 1.119 64.142 63.200 -0.295 0.000 1.019 106 S HN 0.893 nan 8.310 nan 0.000 0.480 107 D N 4.602 124.961 120.400 -0.069 0.000 2.613 107 D HA 0.388 5.027 4.640 -0.001 0.000 0.312 107 D C -1.453 174.835 176.300 -0.020 0.000 1.202 107 D CA -1.820 52.173 54.000 -0.012 0.000 0.825 107 D CB 1.134 41.956 40.800 0.038 0.000 1.113 107 D HN 0.315 nan 8.370 nan 0.000 0.502 108 P HA -0.133 nan 4.420 nan 0.000 0.223 108 P C 1.062 178.360 177.300 -0.003 0.000 1.151 108 P CA 0.587 63.681 63.100 -0.010 0.000 0.787 108 P CB 0.458 32.164 31.700 0.010 0.000 0.788 109 K N -0.226 120.178 120.400 0.008 0.000 2.296 109 K HA 0.031 4.350 4.320 -0.001 0.000 0.200 109 K C 0.919 177.520 176.600 0.001 0.000 1.048 109 K CA 0.178 56.471 56.287 0.010 0.000 0.966 109 K CB -0.118 32.397 32.500 0.024 0.000 0.754 109 K HN 0.052 nan 8.250 nan 0.000 0.466 110 R N -0.576 119.921 120.500 -0.004 0.000 3.951 110 R HA -0.156 4.184 4.340 -0.001 0.000 0.352 110 R C 1.222 177.518 176.300 -0.007 0.000 1.178 110 R CA 1.138 57.225 56.100 -0.022 0.000 0.949 110 R CB -2.702 27.573 30.300 -0.042 0.000 1.452 110 R HN 0.445 nan 8.270 nan 0.000 0.540 111 T N -2.660 111.910 114.554 0.025 0.000 3.014 111 T HA 0.116 4.466 4.350 -0.001 0.000 0.263 111 T C 1.662 176.411 174.700 0.082 0.000 1.078 111 T CA 0.986 63.110 62.100 0.040 0.000 1.135 111 T CB 0.018 68.915 68.868 0.048 0.000 0.895 111 T HN 0.349 nan 8.240 nan 0.000 0.480 112 I N 1.667 122.316 120.570 0.132 0.000 2.439 112 I HA 0.062 4.232 4.170 -0.001 0.000 0.251 112 I C 3.158 179.449 176.117 0.291 0.000 1.139 112 I CA 0.952 62.415 61.300 0.272 0.000 1.438 112 I CB -0.616 37.538 38.000 0.256 0.000 1.085 112 I HN 0.320 nan 8.210 nan 0.000 0.427 113 A N 0.767 123.596 122.820 0.014 0.000 1.872 113 A HA -0.200 4.120 4.320 -0.001 0.000 0.214 113 A C 2.311 179.812 177.584 -0.139 0.000 1.187 113 A CA 1.302 53.149 52.037 -0.317 0.000 0.614 113 A CB -0.560 18.220 19.000 -0.367 0.000 0.826 113 A HN 0.425 nan 8.150 nan 0.000 0.442 114 Q N -0.365 119.398 119.800 -0.062 0.000 2.050 114 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 114 Q C 1.598 177.574 176.000 -0.041 0.000 0.980 114 Q CA 1.751 57.528 55.803 -0.042 0.000 0.840 114 Q CB -0.336 28.386 28.738 -0.028 0.000 0.898 114 Q HN 0.665 nan 8.270 nan 0.000 0.424 115 D N -0.498 119.887 120.400 -0.024 0.000 2.182 115 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 115 D C 0.874 176.999 176.300 -0.291 0.000 0.986 115 D CA 1.113 55.045 54.000 -0.114 0.000 0.847 115 D CB 0.018 40.775 40.800 -0.070 0.000 0.942 115 D HN 0.280 nan 8.370 nan 0.000 0.467 116 Y N -0.636 119.590 120.300 -0.123 0.000 2.466 116 Y HA 0.263 4.813 4.550 -0.001 0.000 0.272 116 Y C 1.583 177.445 175.900 -0.063 0.000 1.169 116 Y CA 0.234 58.197 58.100 -0.229 0.000 1.285 116 Y CB 0.555 38.777 38.460 -0.397 0.000 1.078 116 Y HN -0.052 nan 8.280 nan 0.000 0.523 117 G N 1.065 109.878 108.800 0.021 0.000 2.323 117 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.292 117 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.292 117 G C 0.540 175.511 174.900 0.118 0.000 1.040 117 G CA 0.725 45.862 45.100 0.061 0.000 0.942 117 G HN 0.689 nan 8.290 nan 0.000 0.506 118 V N -2.877 117.053 119.914 0.026 0.000 3.330 118 V HA 0.673 4.793 4.120 -0.001 0.000 0.309 118 V C 0.701 176.760 176.094 -0.058 0.000 1.481 118 V CA 0.232 62.554 62.300 0.037 0.000 1.068 118 V CB 0.426 32.177 31.823 -0.121 0.000 0.935 118 V HN 0.827 nan 8.190 nan 0.000 0.453 119 L N 2.036 123.203 121.223 -0.092 0.000 2.349 119 L HA 0.461 4.801 4.340 -0.001 0.000 0.275 119 L C 0.317 177.129 176.870 -0.097 0.000 1.115 119 L CA 0.167 54.920 54.840 -0.145 0.000 0.820 119 L CB 0.890 42.877 42.059 -0.119 0.000 1.135 119 L HN 0.308 nan 8.230 nan 0.000 0.445 120 K N 4.638 124.879 120.400 -0.265 0.000 2.291 120 K HA 0.382 4.701 4.320 -0.001 0.000 0.242 120 K C 1.001 177.519 176.600 -0.136 0.000 1.098 120 K CA 0.314 56.442 56.287 -0.265 0.000 1.036 120 K CB 0.611 32.686 32.500 -0.708 0.000 1.655 120 K HN 0.916 nan 8.250 nan 0.000 0.432 121 A N 3.347 126.136 122.820 -0.052 0.000 1.896 121 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 121 A C 1.596 179.157 177.584 -0.038 0.000 1.206 121 A CA 2.324 54.338 52.037 -0.039 0.000 0.647 121 A CB -0.516 18.477 19.000 -0.010 0.000 0.828 121 A HN 0.947 nan 8.150 nan 0.000 0.455 122 D N -0.899 119.489 120.400 -0.020 0.000 2.357 122 D HA -0.197 4.443 4.640 -0.001 0.000 0.216 122 D C 1.109 177.388 176.300 -0.035 0.000 0.973 122 D CA 1.601 55.591 54.000 -0.016 0.000 0.912 122 D CB -0.294 40.510 40.800 0.006 0.000 0.900 122 D HN 0.739 nan 8.370 nan 0.000 0.501 123 E N -1.174 118.986 120.200 -0.067 0.000 2.702 123 E HA 0.236 4.585 4.350 -0.001 0.000 0.225 123 E C 0.692 177.235 176.600 -0.095 0.000 0.942 123 E CA 0.181 56.533 56.400 -0.079 0.000 1.210 123 E CB 1.148 30.790 29.700 -0.098 0.000 1.143 123 E HN 0.284 nan 8.360 nan 0.000 0.544 124 G N 2.309 111.048 108.800 -0.102 0.000 2.356 124 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.296 124 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.296 124 G C -0.214 174.608 174.900 -0.130 0.000 1.022 124 G CA 0.698 45.737 45.100 -0.101 0.000 0.961 124 G HN 0.152 nan 8.290 nan 0.000 0.510 125 I N -0.321 120.136 120.570 -0.189 0.000 3.074 125 I HA 0.704 4.874 4.170 -0.001 0.000 0.310 125 I C 0.445 176.368 176.117 -0.323 0.000 1.153 125 I CA -0.413 60.754 61.300 -0.222 0.000 0.993 125 I CB 2.220 40.095 38.000 -0.209 0.000 1.237 125 I HN 0.407 nan 8.210 nan 0.000 0.443 126 S N 2.328 117.843 115.700 -0.309 0.000 2.681 126 S HA 0.726 5.195 4.470 -0.001 0.000 0.299 126 S C -0.441 173.957 174.600 -0.337 0.000 1.113 126 S CA -0.492 57.497 58.200 -0.351 0.000 1.013 126 S CB 1.077 64.071 63.200 -0.342 0.000 1.076 126 S HN 0.214 nan 8.310 nan 0.000 0.534 127 F N 0.501 120.416 119.950 -0.059 0.000 2.364 127 F HA 0.483 5.009 4.527 -0.001 0.000 0.316 127 F C 1.477 177.305 175.800 0.047 0.000 1.133 127 F CA -1.129 56.872 58.000 0.002 0.000 1.051 127 F CB 0.617 39.617 39.000 -0.001 0.000 1.342 127 F HN 0.477 nan 8.300 nan 0.000 0.507 128 R N 0.638 121.326 120.500 0.315 0.000 3.268 128 R HA 0.302 4.642 4.340 -0.001 0.000 0.217 128 R C -0.077 176.321 176.300 0.164 0.000 1.568 128 R CA -0.286 55.954 56.100 0.233 0.000 1.322 128 R CB -0.637 29.782 30.300 0.198 0.000 1.280 128 R HN 0.683 nan 8.270 nan 0.000 0.667 129 G N 1.640 110.546 108.800 0.177 0.000 2.356 129 G HA2 0.509 4.469 3.960 -0.001 0.000 0.322 129 G HA3 0.509 4.469 3.960 -0.001 0.000 0.322 129 G C -1.187 173.687 174.900 -0.043 0.000 1.125 129 G CA -0.538 44.574 45.100 0.019 0.000 0.885 129 G HN 0.379 nan 8.290 nan 0.000 0.467 130 L N 1.666 122.670 121.223 -0.365 0.000 2.409 130 L HA 0.747 5.087 4.340 -0.001 0.000 0.272 130 L C -1.581 175.008 176.870 -0.467 0.000 0.980 130 L CA -0.966 53.734 54.840 -0.232 0.000 0.826 130 L CB 1.536 43.558 42.059 -0.060 0.000 1.268 130 L HN 0.447 nan 8.230 nan 0.000 0.407 131 F N 6.533 126.544 119.950 0.102 0.000 2.460 131 F HA 0.440 4.967 4.527 -0.001 0.000 0.341 131 F C 0.050 175.946 175.800 0.159 0.000 1.130 131 F CA -0.760 57.347 58.000 0.178 0.000 0.962 131 F CB 1.782 40.963 39.000 0.302 0.000 1.171 131 F HN 0.252 nan 8.300 nan 0.000 0.436 132 I N 6.553 127.279 120.570 0.260 0.000 2.304 132 I HA 0.451 4.621 4.170 -0.001 0.000 0.291 132 I C -1.187 175.002 176.117 0.120 0.000 1.018 132 I CA -0.619 60.812 61.300 0.219 0.000 1.260 132 I CB 0.745 38.913 38.000 0.279 0.000 1.390 132 I HN 0.596 nan 8.210 nan 0.000 0.475 133 I N 8.452 129.065 120.570 0.072 0.000 2.441 133 I HA 0.468 4.638 4.170 -0.001 0.000 0.295 133 I C -0.420 175.466 176.117 -0.386 0.000 0.994 133 I CA -0.356 60.892 61.300 -0.086 0.000 1.144 133 I CB 1.306 39.323 38.000 0.029 0.000 1.314 133 I HN 0.636 nan 8.210 nan 0.000 0.445 134 D N 4.906 124.909 120.400 -0.661 0.000 2.398 134 D HA 0.052 4.692 4.640 -0.001 0.000 0.247 134 D C 0.671 176.635 176.300 -0.559 0.000 1.227 134 D CA 0.053 53.304 54.000 -1.249 0.000 0.980 134 D CB 0.356 40.560 40.800 -0.993 0.000 1.106 134 D HN 0.668 nan 8.370 nan 0.000 0.493 135 D N -0.448 119.728 120.400 -0.374 0.000 2.311 135 D HA -0.210 4.429 4.640 -0.001 0.000 0.212 135 D C 0.812 177.080 176.300 -0.054 0.000 0.972 135 D CA 0.969 54.939 54.000 -0.049 0.000 0.887 135 D CB -0.186 40.681 40.800 0.111 0.000 0.915 135 D HN 0.274 nan 8.370 nan 0.000 0.497 136 K N -0.863 119.477 120.400 -0.099 0.000 2.374 136 K HA 0.337 4.657 4.320 -0.001 0.000 0.196 136 K C 1.348 177.905 176.600 -0.071 0.000 1.023 136 K CA 0.520 56.768 56.287 -0.065 0.000 1.103 136 K CB 0.752 33.219 32.500 -0.055 0.000 0.848 136 K HN 0.231 nan 8.250 nan 0.000 0.528 137 G N 1.151 109.896 108.800 -0.092 0.000 2.217 137 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 137 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 137 G C 0.048 174.911 174.900 -0.061 0.000 0.990 137 G CA 0.124 45.182 45.100 -0.068 0.000 0.627 137 G HN 0.286 nan 8.290 nan 0.000 0.522 138 I N 2.166 122.683 120.570 -0.089 0.000 2.396 138 I HA 0.660 4.830 4.170 -0.001 0.000 0.289 138 I C 0.516 176.573 176.117 -0.100 0.000 1.056 138 I CA -1.691 59.562 61.300 -0.079 0.000 1.365 138 I CB 0.728 38.671 38.000 -0.095 0.000 1.407 138 I HN 0.312 nan 8.210 nan 0.000 0.509 139 L N 8.980 130.186 121.223 -0.028 0.000 2.499 139 L HA 0.271 4.610 4.340 -0.001 0.000 0.273 139 L C 0.746 177.568 176.870 -0.079 0.000 1.195 139 L CA 0.756 55.602 54.840 0.009 0.000 0.882 139 L CB 0.048 42.178 42.059 0.118 0.000 1.133 139 L HN 0.680 nan 8.230 nan 0.000 0.483 140 R N 2.377 122.774 120.500 -0.172 0.000 2.369 140 R HA 0.314 4.653 4.340 -0.001 0.000 0.210 140 R C -0.281 175.834 176.300 -0.309 0.000 0.881 140 R CA 0.121 55.966 56.100 -0.425 0.000 1.031 140 R CB 0.219 29.933 30.300 -0.976 0.000 1.184 140 R HN 0.683 nan 8.270 nan 0.000 0.581 141 Q N 0.782 120.554 119.800 -0.046 0.000 2.352 141 Q HA 0.311 4.651 4.340 -0.001 0.000 0.270 141 Q C -1.768 174.316 176.000 0.140 0.000 1.006 141 Q CA -0.682 55.196 55.803 0.124 0.000 0.880 141 Q CB 2.442 31.356 28.738 0.294 0.000 1.392 141 Q HN 0.118 nan 8.270 nan 0.000 0.401 142 I N 0.598 121.226 120.570 0.097 0.000 2.466 142 I HA 0.627 4.797 4.170 -0.001 0.000 0.289 142 I C -1.379 174.670 176.117 -0.114 0.000 1.026 142 I CA 0.149 61.414 61.300 -0.059 0.000 1.078 142 I CB 2.417 40.480 38.000 0.105 0.000 1.249 142 I HN 0.368 nan 8.210 nan 0.000 0.429 143 T N 8.402 122.808 114.554 -0.248 0.000 2.847 143 T HA 0.653 5.002 4.350 -0.001 0.000 0.291 143 T C -0.471 174.129 174.700 -0.168 0.000 0.998 143 T CA -0.186 61.834 62.100 -0.134 0.000 0.967 143 T CB 0.640 69.478 68.868 -0.049 0.000 0.954 143 T HN 0.473 nan 8.240 nan 0.000 0.441 144 I N 3.796 124.309 120.570 -0.094 0.000 2.468 144 I HA 0.419 4.589 4.170 -0.001 0.000 0.285 144 I C -0.671 175.424 176.117 -0.038 0.000 1.039 144 I CA -1.008 60.259 61.300 -0.056 0.000 1.074 144 I CB 1.804 39.773 38.000 -0.052 0.000 1.228 144 I HN 0.394 nan 8.210 nan 0.000 0.436 145 N N 3.762 122.467 118.700 0.008 0.000 2.443 145 N HA 0.306 5.046 4.740 -0.001 0.000 0.293 145 N C -0.634 174.888 175.510 0.021 0.000 1.159 145 N CA -0.605 52.452 53.050 0.011 0.000 0.904 145 N CB 1.256 39.772 38.487 0.050 0.000 1.214 145 N HN 0.508 nan 8.380 nan 0.000 0.513 146 D N 0.172 120.568 120.400 -0.007 0.000 2.371 146 D HA 0.127 4.767 4.640 -0.001 0.000 0.242 146 D C 1.486 177.890 176.300 0.173 0.000 1.218 146 D CA -0.247 53.773 54.000 0.032 0.000 0.945 146 D CB 0.862 41.658 40.800 -0.007 0.000 1.137 146 D HN 0.360 nan 8.370 nan 0.000 0.464 147 L N 1.355 122.739 121.223 0.267 0.000 2.021 147 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 147 L C -0.503 176.463 176.870 0.160 0.000 1.074 147 L CA 1.237 56.208 54.840 0.218 0.000 0.760 147 L CB -1.888 40.290 42.059 0.199 0.000 0.889 147 L HN 0.422 nan 8.230 nan 0.000 0.433 148 P HA -0.105 nan 4.420 nan 0.000 0.218 148 P C 0.116 177.475 177.300 0.098 0.000 1.146 148 P CA 1.050 64.217 63.100 0.113 0.000 0.813 148 P CB 0.083 31.835 31.700 0.087 0.000 0.778 149 V N -0.259 119.709 119.914 0.089 0.000 2.378 149 V HA 0.507 4.627 4.120 -0.001 0.000 0.288 149 V C 1.002 177.140 176.094 0.075 0.000 1.016 149 V CA -0.845 61.498 62.300 0.071 0.000 0.840 149 V CB 0.872 32.724 31.823 0.049 0.000 0.994 149 V HN 0.029 nan 8.190 nan 0.000 0.431 150 G N 4.614 113.455 108.800 0.069 0.000 2.716 150 G HA2 0.373 4.332 3.960 -0.001 0.000 0.251 150 G HA3 0.373 4.332 3.960 -0.001 0.000 0.251 150 G C -0.064 174.863 174.900 0.045 0.000 1.224 150 G CA -0.369 44.769 45.100 0.063 0.000 0.891 150 G HN 0.658 nan 8.290 nan 0.000 0.561 151 R N -1.235 119.289 120.500 0.041 0.000 2.797 151 R HA 0.555 4.895 4.340 -0.001 0.000 0.251 151 R C -0.212 176.083 176.300 -0.009 0.000 1.107 151 R CA -0.571 55.551 56.100 0.036 0.000 1.084 151 R CB 1.519 31.866 30.300 0.078 0.000 1.205 151 R HN 0.481 nan 8.270 nan 0.000 0.515 152 S N 0.191 115.889 115.700 -0.003 0.000 2.448 152 S HA 0.135 4.604 4.470 -0.001 0.000 0.320 152 S C 0.906 175.466 174.600 -0.066 0.000 1.071 152 S CA -0.749 57.424 58.200 -0.045 0.000 1.113 152 S CB 1.082 64.272 63.200 -0.018 0.000 0.972 152 S HN 0.408 nan 8.310 nan 0.000 0.465 153 V N 4.698 124.483 119.914 -0.215 0.000 2.759 153 V HA -0.082 4.038 4.120 -0.001 0.000 0.256 153 V C 1.923 177.962 176.094 -0.091 0.000 1.080 153 V CA 1.679 63.803 62.300 -0.293 0.000 1.101 153 V CB -0.535 30.963 31.823 -0.542 0.000 0.698 153 V HN 0.778 nan 8.190 nan 0.000 0.477 154 D N 0.017 120.364 120.400 -0.088 0.000 2.084 154 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 154 D C 2.171 178.471 176.300 -0.001 0.000 0.985 154 D CA 1.402 55.365 54.000 -0.061 0.000 0.826 154 D CB 0.006 40.768 40.800 -0.064 0.000 0.978 154 D HN 0.432 nan 8.370 nan 0.000 0.456 155 E N 1.051 121.263 120.200 0.022 0.000 2.058 155 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 155 E C 2.179 178.850 176.600 0.118 0.000 0.997 155 E CA 0.716 57.151 56.400 0.059 0.000 0.801 155 E CB -0.290 29.443 29.700 0.056 0.000 0.746 155 E HN 0.114 nan 8.360 nan 0.000 0.450 156 I N 0.466 121.139 120.570 0.171 0.000 2.091 156 I HA -0.283 3.887 4.170 -0.001 0.000 0.239 156 I C 2.333 178.622 176.117 0.287 0.000 1.061 156 I CA 1.001 62.467 61.300 0.278 0.000 1.317 156 I CB -1.412 36.844 38.000 0.427 0.000 1.031 156 I HN 0.256 nan 8.210 nan 0.000 0.401 157 L N 0.895 122.262 121.223 0.240 0.000 2.034 157 L HA -0.254 4.086 4.340 -0.001 0.000 0.217 157 L C 2.824 179.759 176.870 0.108 0.000 1.077 157 L CA 1.947 56.855 54.840 0.112 0.000 0.769 157 L CB -1.157 40.852 42.059 -0.083 0.000 0.890 157 L HN 0.299 nan 8.230 nan 0.000 0.435 158 R N -1.009 119.549 120.500 0.096 0.000 2.081 158 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 158 R C 2.377 178.769 176.300 0.152 0.000 1.131 158 R CA 1.493 57.667 56.100 0.125 0.000 0.960 158 R CB -0.199 30.157 30.300 0.093 0.000 0.856 158 R HN 0.387 nan 8.270 nan 0.000 0.436 159 L N -0.007 121.298 121.223 0.137 0.000 2.005 159 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 159 L C 2.485 179.476 176.870 0.201 0.000 1.072 159 L CA 0.988 55.894 54.840 0.109 0.000 0.744 159 L CB -0.445 41.745 42.059 0.218 0.000 0.895 159 L HN 0.043 nan 8.230 nan 0.000 0.433 160 V N -0.365 119.721 119.914 0.287 0.000 2.324 160 V HA -0.362 3.758 4.120 -0.001 0.000 0.250 160 V C 2.468 178.613 176.094 0.084 0.000 1.060 160 V CA 1.857 64.312 62.300 0.258 0.000 1.042 160 V CB -0.669 31.317 31.823 0.272 0.000 0.650 160 V HN 0.489 nan 8.190 nan 0.000 0.450 161 Q N -0.325 119.541 119.800 0.110 0.000 1.993 161 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 161 Q C 2.493 178.532 176.000 0.064 0.000 0.984 161 Q CA 1.920 57.800 55.803 0.128 0.000 0.837 161 Q CB -0.526 28.349 28.738 0.228 0.000 0.902 161 Q HN 0.658 nan 8.270 nan 0.000 0.423 162 A N 0.549 123.332 122.820 -0.061 0.000 1.884 162 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 162 A C 1.854 179.198 177.584 -0.400 0.000 1.197 162 A CA 1.752 53.445 52.037 -0.573 0.000 0.637 162 A CB -1.013 17.639 19.000 -0.579 0.000 0.827 162 A HN 0.337 nan 8.150 nan 0.000 0.450 163 F N -0.312 119.615 119.950 -0.038 0.000 2.075 163 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 163 F C 2.734 178.567 175.800 0.054 0.000 1.113 163 F CA 1.805 59.840 58.000 0.058 0.000 1.218 163 F CB -1.003 38.138 39.000 0.235 0.000 0.984 163 F HN 0.288 nan 8.300 nan 0.000 0.472 164 Q N -0.916 118.952 119.800 0.113 0.000 2.112 164 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 164 Q C 2.174 178.225 176.000 0.085 0.000 0.987 164 Q CA 2.097 57.907 55.803 0.012 0.000 0.858 164 Q CB -0.524 28.132 28.738 -0.137 0.000 0.905 164 Q HN 0.444 nan 8.270 nan 0.000 0.420 165 F N 0.994 120.903 119.950 -0.068 0.000 2.031 165 F HA -0.280 4.247 4.527 -0.001 0.000 0.295 165 F C 2.587 178.367 175.800 -0.032 0.000 1.133 165 F CA 2.088 60.033 58.000 -0.092 0.000 1.188 165 F CB -0.844 37.948 39.000 -0.347 0.000 0.974 165 F HN 0.145 nan 8.300 nan 0.000 0.473 166 T N -1.886 112.723 114.554 0.091 0.000 2.721 166 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 166 T C 1.679 176.380 174.700 0.002 0.000 1.038 166 T CA 1.692 63.817 62.100 0.041 0.000 1.145 166 T CB -0.883 68.024 68.868 0.064 0.000 0.858 166 T HN 0.296 nan 8.240 nan 0.000 0.459 167 D N 1.775 122.215 120.400 0.066 0.000 2.092 167 D HA -0.058 4.581 4.640 -0.001 0.000 0.193 167 D C 2.231 178.529 176.300 -0.005 0.000 0.994 167 D CA 1.342 55.387 54.000 0.074 0.000 0.828 167 D CB -0.157 40.737 40.800 0.157 0.000 0.963 167 D HN 0.564 nan 8.370 nan 0.000 0.450 168 K N -0.813 119.561 120.400 -0.043 0.000 2.243 168 K HA -0.011 4.309 4.320 -0.001 0.000 0.201 168 K C 1.538 177.969 176.600 -0.283 0.000 1.051 168 K CA 0.601 56.819 56.287 -0.116 0.000 0.970 168 K CB 0.114 32.573 32.500 -0.069 0.000 0.755 168 K HN 0.222 nan 8.250 nan 0.000 0.465 169 H N -0.770 118.029 119.070 -0.452 0.000 2.648 169 H HA 0.176 4.732 4.556 -0.001 0.000 0.265 169 H C 0.808 175.997 175.328 -0.231 0.000 0.961 169 H CA 0.476 56.254 56.048 -0.450 0.000 1.185 169 H CB 0.939 30.136 29.762 -0.940 0.000 1.449 169 H HN 0.330 nan 8.280 nan 0.000 0.523 170 G N 0.892 109.651 108.800 -0.068 0.000 2.273 170 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.280 170 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.280 170 G C -0.178 174.733 174.900 0.018 0.000 1.047 170 G CA 0.541 45.628 45.100 -0.021 0.000 0.869 170 G HN 0.479 nan 8.290 nan 0.000 0.502 171 E N -1.652 118.580 120.200 0.053 0.000 2.393 171 E HA 0.595 4.945 4.350 -0.001 0.000 0.273 171 E C -0.059 176.589 176.600 0.079 0.000 0.918 171 E CA -0.762 55.696 56.400 0.096 0.000 0.773 171 E CB 2.791 32.622 29.700 0.218 0.000 1.275 171 E HN 0.673 nan 8.360 nan 0.000 0.451 172 V N -1.537 118.366 119.914 -0.018 0.000 2.547 172 V HA 0.498 4.618 4.120 -0.001 0.000 0.299 172 V C -0.355 175.607 176.094 -0.219 0.000 1.040 172 V CA -0.791 61.449 62.300 -0.100 0.000 0.913 172 V CB 1.106 32.870 31.823 -0.099 0.000 0.992 172 V HN 0.757 nan 8.190 nan 0.000 0.449 173 C N 6.293 125.384 119.300 -0.349 0.000 2.281 173 C HA 0.547 5.006 4.460 -0.001 0.000 0.336 173 C C -1.400 173.451 174.990 -0.233 0.000 1.217 173 C CA -0.578 58.124 59.018 -0.528 0.000 1.730 173 C CB -0.500 26.603 27.740 -1.062 0.000 2.338 173 C HN 0.845 nan 8.230 nan 0.000 0.521 174 P HA 0.199 nan 4.420 nan 0.000 0.273 174 P C 0.113 177.444 177.300 0.052 0.000 1.258 174 P CA 0.002 63.090 63.100 -0.021 0.000 0.802 174 P CB 0.432 32.149 31.700 0.027 0.000 1.040 175 A N 0.158 123.015 122.820 0.062 0.000 2.475 175 A HA 0.388 4.708 4.320 -0.001 0.000 0.239 175 A C 1.720 179.357 177.584 0.088 0.000 1.087 175 A CA 0.561 52.636 52.037 0.062 0.000 0.779 175 A CB -1.465 17.570 19.000 0.058 0.000 1.036 175 A HN 0.844 nan 8.150 nan 0.000 0.506 176 G N -0.748 108.094 108.800 0.070 0.000 2.391 176 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.261 176 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.261 176 G C 0.530 175.481 174.900 0.086 0.000 0.985 176 G CA 1.125 46.260 45.100 0.059 0.000 0.638 176 G HN 1.799 nan 8.290 nan 0.000 0.562 177 W N 2.013 123.255 121.300 -0.095 0.000 2.711 177 W HA 0.265 4.924 4.660 -0.001 0.000 0.323 177 W C 0.652 177.082 176.519 -0.148 0.000 1.012 177 W CA 1.253 58.514 57.345 -0.139 0.000 1.223 177 W CB 0.340 29.684 29.460 -0.193 0.000 1.120 177 W HN 0.306 nan 8.180 nan 0.000 0.550 178 K N 6.955 126.722 120.400 -1.056 0.000 2.466 178 K HA 0.379 4.699 4.320 -0.001 0.000 0.260 178 K C -2.409 173.006 176.600 -1.975 0.000 1.011 178 K CA -2.047 53.579 56.287 -1.102 0.000 0.871 178 K CB 1.921 34.109 32.500 -0.520 0.000 1.404 178 K HN 0.153 nan 8.250 nan 0.000 0.450 179 P HA -0.068 nan 4.420 nan 0.000 0.263 179 P C 0.363 177.296 177.300 -0.612 0.000 1.195 179 P CA 1.045 63.666 63.100 -0.798 0.000 0.762 179 P CB 0.650 32.177 31.700 -0.288 0.000 0.799 180 G N 2.396 110.881 108.800 -0.525 0.000 2.376 180 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.208 180 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.208 180 G C 0.463 175.143 174.900 -0.366 0.000 1.032 180 G CA -0.089 44.809 45.100 -0.337 0.000 0.641 180 G HN 0.583 nan 8.290 nan 0.000 0.503 181 S N 1.756 117.083 115.700 -0.622 0.000 2.569 181 S HA 0.395 4.864 4.470 -0.001 0.000 0.274 181 S C 0.209 174.680 174.600 -0.215 0.000 1.353 181 S CA 0.143 58.057 58.200 -0.477 0.000 1.023 181 S CB 0.535 63.318 63.200 -0.695 0.000 0.876 181 S HN 0.455 nan 8.310 nan 0.000 0.540 182 D N 1.240 121.629 120.400 -0.019 0.000 2.357 182 D HA 0.427 5.067 4.640 -0.001 0.000 0.242 182 D C 0.465 176.880 176.300 0.192 0.000 1.153 182 D CA 0.350 54.431 54.000 0.135 0.000 0.918 182 D CB 0.622 41.574 40.800 0.253 0.000 1.181 182 D HN 0.582 nan 8.370 nan 0.000 0.435 183 T N -2.002 112.618 114.554 0.110 0.000 2.883 183 T HA 0.623 4.973 4.350 -0.001 0.000 0.301 183 T C -0.523 174.052 174.700 -0.208 0.000 1.158 183 T CA -1.016 61.047 62.100 -0.062 0.000 1.007 183 T CB 0.965 69.818 68.868 -0.025 0.000 1.186 183 T HN 0.382 nan 8.240 nan 0.000 0.499 184 I N 0.346 120.675 120.570 -0.402 0.000 2.562 184 I HA 0.576 4.746 4.170 -0.001 0.000 0.301 184 I C -0.615 175.388 176.117 -0.190 0.000 1.003 184 I CA -1.170 59.871 61.300 -0.432 0.000 1.127 184 I CB 1.598 39.086 38.000 -0.853 0.000 1.304 184 I HN 0.662 nan 8.210 nan 0.000 0.446 185 K N 8.154 128.483 120.400 -0.119 0.000 2.310 185 K HA 0.273 4.592 4.320 -0.001 0.000 0.290 185 K C -2.096 174.478 176.600 -0.043 0.000 1.077 185 K CA -1.494 54.767 56.287 -0.043 0.000 0.922 185 K CB 0.424 32.921 32.500 -0.006 0.000 1.057 185 K HN 0.435 nan 8.250 nan 0.000 0.479 186 P HA -0.092 nan 4.420 nan 0.000 0.251 186 P C -0.959 176.353 177.300 0.020 0.000 1.624 186 P CA 0.447 63.545 63.100 -0.003 0.000 0.907 186 P CB -0.092 31.608 31.700 -0.000 0.000 1.867 187 D N -0.757 119.660 120.400 0.030 0.000 2.738 187 D HA 0.106 4.746 4.640 -0.001 0.000 0.237 187 D C 1.241 177.584 176.300 0.071 0.000 1.123 187 D CA -0.912 53.114 54.000 0.043 0.000 0.856 187 D CB 2.019 42.840 40.800 0.035 0.000 1.552 187 D HN -0.304 nan 8.370 nan 0.000 0.480 188 V N 3.351 123.309 119.914 0.072 0.000 2.220 188 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 188 V C 1.945 178.103 176.094 0.106 0.000 1.056 188 V CA 2.064 64.419 62.300 0.092 0.000 1.016 188 V CB -0.621 31.241 31.823 0.065 0.000 0.639 188 V HN 0.634 nan 8.190 nan 0.000 0.446 189 N N 0.360 119.107 118.700 0.078 0.000 2.051 189 N HA -0.129 4.610 4.740 -0.001 0.000 0.192 189 N C 1.745 177.304 175.510 0.081 0.000 1.049 189 N CA 1.335 54.431 53.050 0.077 0.000 0.845 189 N CB -0.438 38.082 38.487 0.055 0.000 1.031 189 N HN 0.503 nan 8.380 nan 0.000 0.425 190 K N 1.248 121.684 120.400 0.059 0.000 2.520 190 K HA -0.022 4.298 4.320 -0.001 0.000 0.197 190 K C 1.898 178.521 176.600 0.037 0.000 1.043 190 K CA 0.884 57.199 56.287 0.047 0.000 0.944 190 K CB -0.097 32.423 32.500 0.034 0.000 0.770 190 K HN 0.274 nan 8.250 nan 0.000 0.480 191 S N 0.404 116.136 115.700 0.053 0.000 2.470 191 S HA 0.029 4.498 4.470 -0.001 0.000 0.225 191 S C 1.629 176.227 174.600 -0.004 0.000 1.006 191 S CA 0.197 58.383 58.200 -0.023 0.000 0.934 191 S CB 0.137 63.384 63.200 0.079 0.000 0.778 191 S HN 0.090 nan 8.310 nan 0.000 0.517 192 K N 2.306 122.809 120.400 0.172 0.000 2.097 192 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 192 K C 2.033 178.717 176.600 0.141 0.000 1.049 192 K CA 1.650 58.085 56.287 0.246 0.000 0.933 192 K CB -0.577 32.033 32.500 0.183 0.000 0.717 192 K HN 0.898 nan 8.250 nan 0.000 0.442 193 E N -0.526 119.723 120.200 0.082 0.000 2.510 193 E HA -0.204 4.145 4.350 -0.001 0.000 0.202 193 E C 1.483 178.115 176.600 0.053 0.000 1.072 193 E CA 0.881 57.316 56.400 0.059 0.000 0.883 193 E CB -0.257 29.473 29.700 0.050 0.000 0.818 193 E HN 0.463 nan 8.360 nan 0.000 0.548 194 Y N -0.331 119.897 120.300 -0.120 0.000 2.609 194 Y HA 0.171 4.721 4.550 -0.001 0.000 0.281 194 Y C 1.355 177.192 175.900 -0.105 0.000 1.132 194 Y CA -0.047 57.948 58.100 -0.174 0.000 1.264 194 Y CB -0.007 38.252 38.460 -0.335 0.000 1.325 194 Y HN -0.117 nan 8.280 nan 0.000 0.514 195 F N 1.459 121.480 119.950 0.118 0.000 2.134 195 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 195 F C 2.845 178.595 175.800 -0.083 0.000 1.097 195 F CA 1.772 59.784 58.000 0.021 0.000 1.264 195 F CB -1.306 37.770 39.000 0.127 0.000 1.001 195 F HN 0.223 nan 8.300 nan 0.000 0.479 196 S N -0.204 115.583 115.700 0.146 0.000 2.440 196 S HA -0.189 4.281 4.470 -0.001 0.000 0.238 196 S C 1.390 175.980 174.600 -0.017 0.000 1.010 196 S CA 0.901 59.136 58.200 0.058 0.000 0.972 196 S CB -0.726 62.507 63.200 0.055 0.000 0.774 196 S HN 0.422 nan 8.310 nan 0.000 0.501 197 K N 1.112 121.456 120.400 -0.093 0.000 2.551 197 K HA 0.227 4.546 4.320 -0.001 0.000 0.204 197 K C 0.206 176.706 176.600 -0.167 0.000 1.033 197 K CA 0.043 56.245 56.287 -0.140 0.000 1.187 197 K CB 0.092 32.471 32.500 -0.203 0.000 0.900 197 K HN 0.399 nan 8.250 nan 0.000 0.499 198 Q N 0.361 120.095 119.800 -0.110 0.000 2.572 198 Q HA 0.274 4.614 4.340 -0.001 0.000 0.284 198 Q C -0.252 175.729 176.000 -0.032 0.000 1.091 198 Q CA -0.739 55.015 55.803 -0.081 0.000 0.840 198 Q CB 0.938 29.647 28.738 -0.049 0.000 1.433 198 Q HN -0.028 nan 8.270 nan 0.000 0.471 199 K N 0.000 120.389 120.400 -0.018 0.000 2.780 199 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 199 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 199 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543