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 2p2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYXXXEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 T N 2.783 117.348 114.554 0.018 0.000 2.729 2 T HA 0.351 4.704 4.350 0.005 0.000 0.296 2 T C -0.475 174.231 174.700 0.010 0.000 0.928 2 T CA -0.370 61.753 62.100 0.039 0.000 1.045 2 T CB 1.138 70.025 68.868 0.032 0.000 0.902 2 T HN 0.160 nan 8.240 nan 0.000 0.500 3 V N 5.146 125.059 119.914 -0.002 0.000 2.485 3 V HA 0.045 4.168 4.120 0.005 0.000 0.287 3 V C 0.613 176.718 176.094 0.019 0.000 1.022 3 V CA -0.344 61.895 62.300 -0.103 0.000 1.067 3 V CB 0.542 32.128 31.823 -0.394 0.000 0.967 3 V HN 0.623 nan 8.190 nan 0.000 0.479 4 V N 6.894 126.798 119.914 -0.018 0.000 2.389 4 V HA 0.179 4.302 4.120 0.005 0.000 0.264 4 V C 0.197 176.298 176.094 0.011 0.000 1.049 4 V CA -0.193 62.115 62.300 0.014 0.000 0.932 4 V CB 1.277 33.096 31.823 -0.006 0.000 1.011 4 V HN 0.621 nan 8.190 nan 0.000 0.475 5 V N 4.616 124.566 119.914 0.060 0.000 2.370 5 V HA 0.348 4.471 4.120 0.005 0.000 0.279 5 V C 0.471 176.564 176.094 -0.002 0.000 1.029 5 V CA -0.168 62.153 62.300 0.035 0.000 0.870 5 V CB 1.777 33.654 31.823 0.091 0.000 0.984 5 V HN 0.887 nan 8.190 nan 0.000 0.451 6 T N 3.871 118.405 114.554 -0.033 0.000 2.829 6 T HA 0.624 4.977 4.350 0.005 0.000 0.282 6 T C -0.283 174.371 174.700 -0.076 0.000 0.990 6 T CA -0.005 62.063 62.100 -0.054 0.000 1.028 6 T CB 1.279 70.117 68.868 -0.049 0.000 0.951 6 T HN 0.930 nan 8.240 nan 0.000 0.460 7 T N 3.572 118.059 114.554 -0.111 0.000 2.754 7 T HA 0.653 5.006 4.350 0.005 0.000 0.296 7 T C -1.607 172.986 174.700 -0.177 0.000 1.205 7 T CA -0.717 61.300 62.100 -0.137 0.000 1.009 7 T CB 1.233 70.016 68.868 -0.143 0.000 1.368 7 T HN 0.674 nan 8.240 nan 0.000 0.509 8 I N 2.037 122.486 120.570 -0.201 0.000 2.646 8 I HA 0.602 4.775 4.170 0.005 0.000 0.299 8 I C -1.061 174.954 176.117 -0.170 0.000 1.036 8 I CA -1.279 59.884 61.300 -0.228 0.000 1.074 8 I CB 1.686 39.456 38.000 -0.385 0.000 1.258 8 I HN 0.565 nan 8.210 nan 0.000 0.430 9 L N 7.202 128.341 121.223 -0.139 0.000 2.448 9 L HA 0.348 4.691 4.340 0.005 0.000 0.278 9 L C -0.748 176.099 176.870 -0.038 0.000 1.201 9 L CA 0.693 55.481 54.840 -0.086 0.000 1.036 9 L CB -0.790 41.234 42.059 -0.058 0.000 1.325 9 L HN 0.468 nan 8.230 nan 0.000 0.441 10 E N 2.604 122.797 120.200 -0.012 0.000 2.302 10 E HA 0.269 4.623 4.350 0.005 0.000 0.263 10 E C -0.736 175.874 176.600 0.017 0.000 0.897 10 E CA -0.384 56.048 56.400 0.053 0.000 0.809 10 E CB 1.575 31.354 29.700 0.131 0.000 1.270 10 E HN 0.371 nan 8.360 nan 0.000 0.410 11 S N 3.575 119.247 115.700 -0.047 0.000 2.562 11 S HA 0.158 4.631 4.470 0.005 0.000 0.281 11 S C -1.521 172.724 174.600 -0.591 0.000 1.333 11 S CA -0.730 57.342 58.200 -0.214 0.000 1.052 11 S CB 0.586 63.764 63.200 -0.038 0.000 0.884 11 S HN 0.416 nan 8.310 nan 0.000 0.506 12 P HA 0.185 nan 4.420 nan 0.000 0.259 12 P C -0.080 176.749 177.300 -0.785 0.000 1.530 12 P CA 0.005 62.616 63.100 -0.816 0.000 1.022 12 P CB 0.017 31.163 31.700 -0.923 0.000 1.514 13 Y N 0.306 120.372 120.300 -0.389 0.000 2.153 13 Y HA 0.005 4.559 4.550 0.006 0.000 0.289 13 Y C 1.448 177.169 175.900 -0.299 0.000 1.127 13 Y CA 1.156 59.109 58.100 -0.245 0.000 1.131 13 Y CB -0.163 38.233 38.460 -0.106 0.000 0.995 13 Y HN -0.249 nan 8.280 nan 0.000 0.505 14 V N 2.216 122.075 119.914 -0.091 0.000 2.612 14 V HA 0.380 4.503 4.120 0.005 0.000 0.301 14 V C -0.567 175.470 176.094 -0.095 0.000 1.059 14 V CA -0.790 61.431 62.300 -0.132 0.000 0.886 14 V CB 1.582 33.314 31.823 -0.151 0.000 1.007 14 V HN 0.186 nan 8.190 nan 0.000 0.426 15 M N 3.554 123.121 119.600 -0.056 0.000 2.520 15 M HA 0.724 5.207 4.480 0.005 0.000 0.283 15 M C -1.296 175.045 176.300 0.068 0.000 1.237 15 M CA -0.879 54.423 55.300 0.003 0.000 0.885 15 M CB 2.429 35.021 32.600 -0.013 0.000 1.727 15 M HN 0.308 nan 8.290 nan 0.000 0.468 16 M N 2.467 122.076 119.600 0.015 0.000 2.246 16 M HA 0.292 4.775 4.480 0.005 0.000 0.350 16 M C -0.083 176.206 176.300 -0.018 0.000 1.406 16 M CA 0.664 55.901 55.300 -0.104 0.000 1.089 16 M CB -0.385 31.962 32.600 -0.422 0.000 1.782 16 M HN 0.678 nan 8.290 nan 0.000 0.457 17 K N 1.863 122.274 120.400 0.019 0.000 2.276 17 K HA 0.126 4.449 4.320 0.005 0.000 0.259 17 K C 0.219 176.899 176.600 0.134 0.000 1.001 17 K CA -0.245 56.093 56.287 0.084 0.000 0.927 17 K CB 0.722 33.266 32.500 0.073 0.000 0.969 17 K HN 0.459 nan 8.250 nan 0.000 0.490 18 K N 1.834 122.302 120.400 0.114 0.000 2.401 18 K HA -0.069 4.254 4.320 0.005 0.000 0.278 18 K C -0.202 176.449 176.600 0.085 0.000 1.018 18 K CA 0.216 56.570 56.287 0.111 0.000 0.981 18 K CB 0.260 32.804 32.500 0.073 0.000 0.933 18 K HN 0.543 nan 8.250 nan 0.000 0.477 19 N N 1.939 120.669 118.700 0.051 0.000 2.776 19 N HA -0.208 4.535 4.740 0.005 0.000 0.250 19 N C 0.283 175.752 175.510 -0.068 0.000 1.112 19 N CA 1.299 54.325 53.050 -0.040 0.000 0.733 19 N CB -1.651 36.824 38.487 -0.020 0.000 1.097 19 N HN 0.842 nan 8.380 nan 0.000 0.558 20 H N -0.747 118.302 119.070 -0.035 0.000 2.489 20 H HA -0.009 4.551 4.556 0.005 0.000 0.293 20 H C 1.496 176.783 175.328 -0.069 0.000 1.066 20 H CA 1.654 57.661 56.048 -0.070 0.000 1.305 20 H CB -0.065 29.640 29.762 -0.094 0.000 1.386 20 H HN 0.287 nan 8.280 nan 0.000 0.551 21 E N 1.058 120.925 120.200 -0.555 0.000 2.130 21 E HA -0.225 4.128 4.350 0.005 0.000 0.196 21 E C 1.981 178.490 176.600 -0.151 0.000 0.998 21 E CA 1.991 58.182 56.400 -0.349 0.000 0.806 21 E CB -0.247 29.260 29.700 -0.323 0.000 0.738 21 E HN 0.925 nan 8.360 nan 0.000 0.459 22 M N -1.020 118.511 119.600 -0.116 0.000 2.431 22 M HA 0.266 4.749 4.480 0.005 0.000 0.237 22 M C -0.213 176.056 176.300 -0.052 0.000 1.130 22 M CA 0.189 55.447 55.300 -0.070 0.000 1.002 22 M CB 0.440 33.005 32.600 -0.057 0.000 1.524 22 M HN -0.152 nan 8.290 nan 0.000 0.482 23 L N 0.626 121.818 121.223 -0.052 0.000 2.400 23 L HA 0.620 4.963 4.340 0.005 0.000 0.264 23 L C 0.114 176.951 176.870 -0.055 0.000 1.061 23 L CA -0.628 54.185 54.840 -0.045 0.000 0.799 23 L CB 1.304 43.338 42.059 -0.041 0.000 1.240 23 L HN 0.204 nan 8.230 nan 0.000 0.461 24 E N -0.434 119.731 120.200 -0.059 0.000 2.383 24 E HA 0.456 4.809 4.350 0.005 0.000 0.275 24 E C -0.141 176.419 176.600 -0.067 0.000 0.918 24 E CA 0.309 56.674 56.400 -0.059 0.000 0.764 24 E CB 2.275 31.952 29.700 -0.039 0.000 1.252 24 E HN 0.692 nan 8.360 nan 0.000 0.449 25 G N 3.669 112.436 108.800 -0.055 0.000 2.574 25 G HA2 -0.355 3.608 3.960 0.005 0.000 0.286 25 G HA3 -0.355 3.608 3.960 0.005 0.000 0.286 25 G C 0.640 175.529 174.900 -0.019 0.000 1.212 25 G CA 0.468 45.550 45.100 -0.029 0.000 0.979 25 G HN 0.625 nan 8.290 nan 0.000 0.557 26 N N 1.300 120.005 118.700 0.008 0.000 2.459 26 N HA 0.026 4.769 4.740 0.005 0.000 0.181 26 N C 1.833 177.380 175.510 0.062 0.000 1.046 26 N CA 1.434 54.546 53.050 0.104 0.000 0.904 26 N CB -0.177 38.309 38.487 -0.000 0.000 0.964 26 N HN 0.579 nan 8.380 nan 0.000 0.444 27 E N 0.474 120.658 120.200 -0.027 0.000 2.418 27 E HA 0.015 4.368 4.350 0.005 0.000 0.197 27 E C 1.484 178.030 176.600 -0.089 0.000 1.026 27 E CA 0.312 56.695 56.400 -0.029 0.000 0.862 27 E CB -0.024 29.658 29.700 -0.030 0.000 0.799 27 E HN 0.325 nan 8.360 nan 0.000 0.518 28 R N -0.590 119.753 120.500 -0.261 0.000 2.236 28 R HA 0.025 4.368 4.340 0.005 0.000 0.208 28 R C -0.102 175.906 176.300 -0.487 0.000 1.036 28 R CA 0.529 56.367 56.100 -0.436 0.000 1.001 28 R CB 0.119 29.972 30.300 -0.745 0.000 0.896 28 R HN 0.162 nan 8.270 nan 0.000 0.464 29 Y N 0.277 120.585 120.300 0.012 0.000 2.549 29 Y HA 0.348 4.901 4.550 0.006 0.000 0.339 29 Y C 0.101 176.006 175.900 0.009 0.000 1.053 29 Y CA -1.554 56.541 58.100 -0.009 0.000 1.105 29 Y CB 1.318 39.766 38.460 -0.021 0.000 1.258 29 Y HN -0.034 nan 8.280 nan 0.000 0.478 30 E N 0.184 120.476 120.200 0.152 0.000 2.412 30 E HA 0.788 5.141 4.350 0.005 0.000 0.279 30 E C -0.781 175.672 176.600 -0.246 0.000 0.984 30 E CA -1.040 55.406 56.400 0.077 0.000 0.788 30 E CB 2.551 32.382 29.700 0.218 0.000 1.277 30 E HN 0.958 nan 8.360 nan 0.000 0.455 31 G N 0.421 108.801 108.800 -0.700 0.000 2.369 31 G HA2 -0.122 3.841 3.960 0.005 0.000 0.307 31 G HA3 -0.122 3.841 3.960 0.005 0.000 0.307 31 G C -0.589 173.498 174.900 -1.355 0.000 1.327 31 G CA -0.308 43.810 45.100 -1.637 0.000 0.963 31 G HN 0.643 nan 8.290 nan 0.000 0.590 32 Y N -0.085 119.312 120.300 -1.504 0.000 2.081 32 Y HA -0.174 4.379 4.550 0.005 0.000 0.280 32 Y C 3.087 178.894 175.900 -0.155 0.000 1.163 32 Y CA 3.226 60.980 58.100 -0.576 0.000 1.135 32 Y CB -0.360 37.973 38.460 -0.211 0.000 0.970 32 Y HN 0.564 nan 8.280 nan 0.000 0.498 33 C N -0.937 118.469 119.300 0.177 0.000 2.432 33 C HA -0.107 4.356 4.460 0.005 0.000 0.280 33 C C 2.734 177.686 174.990 -0.065 0.000 1.353 33 C CA 0.823 59.891 59.018 0.083 0.000 1.766 33 C CB -1.157 26.647 27.740 0.107 0.000 1.924 33 C HN 0.527 nan 8.230 nan 0.000 0.509 34 V N 1.267 121.125 119.914 -0.092 0.000 2.295 34 V HA -0.195 3.928 4.120 0.005 0.000 0.246 34 V C 2.120 178.210 176.094 -0.006 0.000 1.049 34 V CA 2.228 64.513 62.300 -0.025 0.000 1.024 34 V CB -0.634 31.187 31.823 -0.004 0.000 0.648 34 V HN 0.462 nan 8.190 nan 0.000 0.447 35 D N -0.166 120.218 120.400 -0.027 0.000 2.144 35 D HA -0.123 4.520 4.640 0.005 0.000 0.200 35 D C 1.950 178.194 176.300 -0.095 0.000 0.978 35 D CA 0.974 54.974 54.000 0.001 0.000 0.833 35 D CB -0.275 40.581 40.800 0.093 0.000 0.961 35 D HN 0.332 nan 8.370 nan 0.000 0.470 36 L N 1.123 122.229 121.223 -0.196 0.000 2.017 36 L HA -0.060 4.283 4.340 0.005 0.000 0.208 36 L C 2.137 178.891 176.870 -0.194 0.000 1.073 36 L CA 1.748 56.449 54.840 -0.231 0.000 0.745 36 L CB -0.875 40.986 42.059 -0.330 0.000 0.894 36 L HN -0.026 nan 8.230 nan 0.000 0.432 37 A N -0.393 122.311 122.820 -0.193 0.000 1.908 37 A HA -0.161 4.162 4.320 0.005 0.000 0.218 37 A C 2.467 179.807 177.584 -0.408 0.000 1.181 37 A CA 2.067 53.926 52.037 -0.296 0.000 0.627 37 A CB -1.246 17.603 19.000 -0.253 0.000 0.818 37 A HN 0.604 nan 8.150 nan 0.000 0.445 38 A N -0.460 122.248 122.820 -0.187 0.000 1.877 38 A HA -0.175 4.148 4.320 0.005 0.000 0.216 38 A C 1.975 179.457 177.584 -0.169 0.000 1.186 38 A CA 1.739 53.725 52.037 -0.085 0.000 0.620 38 A CB -0.491 18.534 19.000 0.042 0.000 0.822 38 A HN 0.491 nan 8.150 nan 0.000 0.443 39 E N -0.045 120.074 120.200 -0.136 0.000 2.038 39 E HA -0.185 4.168 4.350 0.005 0.000 0.195 39 E C 2.093 178.640 176.600 -0.089 0.000 1.000 39 E CA 1.207 57.549 56.400 -0.096 0.000 0.803 39 E CB -0.474 29.219 29.700 -0.011 0.000 0.750 39 E HN 0.536 nan 8.360 nan 0.000 0.448 40 I N 1.204 121.697 120.570 -0.129 0.000 2.163 40 I HA -0.252 3.921 4.170 0.005 0.000 0.243 40 I C 2.492 178.392 176.117 -0.362 0.000 1.085 40 I CA 1.299 62.520 61.300 -0.133 0.000 1.347 40 I CB -1.580 36.355 38.000 -0.107 0.000 1.044 40 I HN -0.026 nan 8.210 nan 0.000 0.408 41 A N 0.485 122.935 122.820 -0.618 0.000 1.940 41 A HA -0.262 4.061 4.320 0.005 0.000 0.219 41 A C 2.478 179.667 177.584 -0.659 0.000 1.176 41 A CA 2.023 53.411 52.037 -1.082 0.000 0.631 41 A CB -0.593 17.942 19.000 -0.774 0.000 0.814 41 A HN 0.428 nan 8.150 nan 0.000 0.446 42 K N -1.289 118.871 120.400 -0.401 0.000 2.026 42 K HA -0.202 4.121 4.320 0.005 0.000 0.208 42 K C 1.999 178.398 176.600 -0.335 0.000 1.048 42 K CA 1.559 57.641 56.287 -0.342 0.000 0.929 42 K CB -0.314 31.956 32.500 -0.383 0.000 0.713 42 K HN 0.638 nan 8.250 nan 0.000 0.439 43 H N -0.470 118.500 119.070 -0.167 0.000 2.395 43 H HA -0.051 4.508 4.556 0.005 0.000 0.299 43 H C 2.155 177.420 175.328 -0.106 0.000 1.070 43 H CA 1.329 57.312 56.048 -0.109 0.000 1.356 43 H CB -0.189 29.524 29.762 -0.082 0.000 1.401 43 H HN 0.319 nan 8.280 nan 0.000 0.524 44 C N 0.181 119.440 119.300 -0.068 0.000 2.562 44 C HA 0.236 4.699 4.460 0.005 0.000 0.266 44 C C 1.483 176.459 174.990 -0.024 0.000 1.382 44 C CA 0.522 59.530 59.018 -0.017 0.000 1.742 44 C CB -0.873 26.913 27.740 0.076 0.000 1.812 44 C HN 0.784 nan 8.230 nan 0.000 0.559 45 G N 1.896 110.600 108.800 -0.160 0.000 2.351 45 G HA2 -0.207 3.756 3.960 0.005 0.000 0.297 45 G HA3 -0.207 3.756 3.960 0.005 0.000 0.297 45 G C -0.444 174.488 174.900 0.055 0.000 1.054 45 G CA 0.566 45.624 45.100 -0.070 0.000 1.123 45 G HN 0.850 nan 8.290 nan 0.000 0.512 46 F N -2.140 117.839 119.950 0.049 0.000 2.631 46 F HA 0.831 5.361 4.527 0.005 0.000 0.308 46 F C -0.335 175.545 175.800 0.133 0.000 1.097 46 F CA -2.574 55.466 58.000 0.067 0.000 0.952 46 F CB 0.980 40.012 39.000 0.052 0.000 1.307 46 F HN 0.080 nan 8.300 nan 0.000 0.450 47 K N 1.392 122.074 120.400 0.471 0.000 2.098 47 K HA 0.560 4.883 4.320 0.005 0.000 0.257 47 K C -1.512 175.408 176.600 0.534 0.000 0.999 47 K CA -0.615 55.888 56.287 0.360 0.000 0.924 47 K CB 1.401 33.990 32.500 0.148 0.000 1.028 47 K HN 0.848 nan 8.250 nan 0.000 0.466 48 Y N -1.862 118.565 120.300 0.211 0.000 2.638 48 Y HA 0.482 5.035 4.550 0.005 0.000 0.335 48 Y C -1.416 174.544 175.900 0.099 0.000 1.155 48 Y CA -1.377 56.828 58.100 0.175 0.000 1.046 48 Y CB 1.459 40.091 38.460 0.287 0.000 1.303 48 Y HN 0.361 nan 8.280 nan 0.000 0.460 49 K N 3.149 123.633 120.400 0.139 0.000 2.502 49 K HA 0.517 4.841 4.320 0.005 0.000 0.254 49 K C -1.809 174.873 176.600 0.137 0.000 0.947 49 K CA -0.570 55.746 56.287 0.048 0.000 0.834 49 K CB 1.210 33.730 32.500 0.033 0.000 1.112 49 K HN 0.890 nan 8.250 nan 0.000 0.427 50 L N 3.259 124.568 121.223 0.142 0.000 2.380 50 L HA 0.311 4.654 4.340 0.005 0.000 0.273 50 L C -0.177 176.711 176.870 0.030 0.000 1.138 50 L CA -0.024 54.873 54.840 0.095 0.000 0.832 50 L CB 1.412 43.509 42.059 0.063 0.000 1.124 50 L HN 0.695 nan 8.230 nan 0.000 0.454 51 T N 3.502 118.031 114.554 -0.042 0.000 2.971 51 T HA 0.437 4.790 4.350 0.005 0.000 0.304 51 T C -0.315 174.323 174.700 -0.103 0.000 1.038 51 T CA -0.541 61.537 62.100 -0.037 0.000 1.007 51 T CB 1.711 70.579 68.868 -0.001 0.000 1.055 51 T HN 0.154 nan 8.240 nan 0.000 0.451 52 I N 2.917 123.424 120.570 -0.105 0.000 2.471 52 I HA 0.150 4.323 4.170 0.005 0.000 0.286 52 I C 1.035 177.109 176.117 -0.072 0.000 1.079 52 I CA -0.581 60.647 61.300 -0.120 0.000 1.398 52 I CB 0.803 38.749 38.000 -0.091 0.000 1.403 52 I HN 0.410 nan 8.210 nan 0.000 0.530 53 V N 7.900 127.763 119.914 -0.086 0.000 2.584 53 V HA 0.049 4.172 4.120 0.005 0.000 0.303 53 V C 1.643 177.713 176.094 -0.040 0.000 1.035 53 V CA 0.853 63.117 62.300 -0.059 0.000 1.172 53 V CB 0.874 32.650 31.823 -0.078 0.000 0.896 53 V HN 1.039 nan 8.190 nan 0.000 0.486 54 G N 5.274 114.064 108.800 -0.017 0.000 2.529 54 G HA2 -0.297 3.666 3.960 0.005 0.000 0.219 54 G HA3 -0.297 3.666 3.960 0.005 0.000 0.219 54 G C 0.892 175.789 174.900 -0.005 0.000 1.177 54 G CA 1.056 46.153 45.100 -0.006 0.000 0.773 54 G HN 1.028 nan 8.290 nan 0.000 0.573 55 D N -0.449 119.950 120.400 -0.002 0.000 2.340 55 D HA 0.214 4.857 4.640 0.005 0.000 0.220 55 D C 1.733 178.030 176.300 -0.005 0.000 1.039 55 D CA 0.640 54.642 54.000 0.004 0.000 0.866 55 D CB -0.740 40.072 40.800 0.019 0.000 0.913 55 D HN 0.602 nan 8.370 nan 0.000 0.523 56 G N 0.279 109.060 108.800 -0.033 0.000 2.203 56 G HA2 -0.347 3.616 3.960 0.005 0.000 0.263 56 G HA3 -0.347 3.616 3.960 0.005 0.000 0.263 56 G C 0.071 174.919 174.900 -0.087 0.000 1.012 56 G CA 0.541 45.602 45.100 -0.065 0.000 0.749 56 G HN 0.491 nan 8.290 nan 0.000 0.512 57 K N -1.656 118.708 120.400 -0.061 0.000 2.166 57 K HA 0.607 4.930 4.320 0.005 0.000 0.245 57 K C 0.748 177.304 176.600 -0.073 0.000 0.967 57 K CA -1.025 55.256 56.287 -0.011 0.000 0.863 57 K CB 1.018 33.564 32.500 0.077 0.000 1.107 57 K HN 0.033 nan 8.250 nan 0.000 0.436 58 Y N 0.418 120.757 120.300 0.066 0.000 2.176 58 Y HA 0.079 4.632 4.550 0.005 0.000 0.291 58 Y C 1.116 177.077 175.900 0.102 0.000 1.122 58 Y CA 1.065 59.203 58.100 0.063 0.000 1.128 58 Y CB 0.516 39.014 38.460 0.063 0.000 1.005 58 Y HN 0.766 nan 8.280 nan 0.000 0.509 59 G N -0.746 108.236 108.800 0.303 0.000 2.196 59 G HA2 0.492 4.455 3.960 0.005 0.000 0.215 59 G HA3 0.492 4.455 3.960 0.005 0.000 0.215 59 G C -1.740 173.378 174.900 0.364 0.000 1.640 59 G CA -0.461 44.826 45.100 0.312 0.000 0.946 59 G HN 0.453 nan 8.290 nan 0.000 0.710 60 A N 2.170 125.192 122.820 0.338 0.000 2.612 60 A HA 0.921 5.244 4.320 0.005 0.000 0.293 60 A C -0.477 176.988 177.584 -0.199 0.000 1.075 60 A CA -0.792 51.325 52.037 0.134 0.000 0.680 60 A CB 1.736 20.764 19.000 0.045 0.000 1.279 60 A HN 1.058 nan 8.150 nan 0.000 0.411 61 R N 1.490 121.527 120.500 -0.772 0.000 2.229 61 R HA 0.202 4.545 4.340 0.005 0.000 0.332 61 R C -0.810 175.209 176.300 -0.467 0.000 0.989 61 R CA -0.466 55.009 56.100 -1.041 0.000 0.842 61 R CB 0.572 29.831 30.300 -1.735 0.000 1.119 61 R HN 0.885 nan 8.270 nan 0.000 0.456 62 D N 3.380 123.611 120.400 -0.282 0.000 2.586 62 D HA -0.101 4.542 4.640 0.005 0.000 0.234 62 D C 0.770 176.975 176.300 -0.159 0.000 1.132 62 D CA 0.338 54.243 54.000 -0.159 0.000 0.860 62 D CB 1.079 41.821 40.800 -0.095 0.000 1.159 62 D HN 0.719 nan 8.370 nan 0.000 0.490 63 A N 4.408 127.157 122.820 -0.119 0.000 2.125 63 A HA -0.179 4.144 4.320 0.005 0.000 0.219 63 A C 1.362 178.905 177.584 -0.067 0.000 1.156 63 A CA 1.268 53.250 52.037 -0.092 0.000 0.671 63 A CB 0.120 19.085 19.000 -0.059 0.000 0.794 63 A HN 0.642 nan 8.150 nan 0.000 0.459 64 D N -1.370 118.993 120.400 -0.061 0.000 3.012 64 D HA -0.041 4.602 4.640 0.005 0.000 0.284 64 D C 2.139 178.415 176.300 -0.040 0.000 1.259 64 D CA 1.812 55.787 54.000 -0.042 0.000 1.036 64 D CB -1.118 39.663 40.800 -0.032 0.000 1.167 64 D HN 0.472 nan 8.370 nan 0.000 0.429 65 T N -0.328 114.201 114.554 -0.042 0.000 3.025 65 T HA -0.088 4.265 4.350 0.005 0.000 0.270 65 T C 0.930 175.610 174.700 -0.033 0.000 1.126 65 T CA 0.691 62.772 62.100 -0.032 0.000 1.105 65 T CB -0.315 68.533 68.868 -0.033 0.000 0.884 65 T HN 0.160 nan 8.240 nan 0.000 0.522 66 K N 0.356 120.715 120.400 -0.068 0.000 3.020 66 K HA -0.150 4.173 4.320 0.005 0.000 0.266 66 K C -0.390 176.166 176.600 -0.073 0.000 1.067 66 K CA 0.644 56.872 56.287 -0.098 0.000 0.780 66 K CB -1.963 30.510 32.500 -0.044 0.000 1.220 66 K HN 0.591 nan 8.250 nan 0.000 0.483 67 I N 0.337 120.881 120.570 -0.043 0.000 2.392 67 I HA 0.211 4.384 4.170 0.005 0.000 0.295 67 I C 0.533 176.701 176.117 0.084 0.000 0.985 67 I CA -0.802 60.558 61.300 0.101 0.000 1.221 67 I CB 0.634 38.659 38.000 0.042 0.000 1.366 67 I HN -0.029 nan 8.210 nan 0.000 0.467 68 W N 5.808 127.276 121.300 0.280 0.000 2.238 68 W HA 0.186 4.846 4.660 0.000 0.000 0.321 68 W C 0.497 177.150 176.519 0.224 0.000 1.293 68 W CA -0.021 57.446 57.345 0.203 0.000 1.204 68 W CB 0.416 29.946 29.460 0.118 0.000 1.167 68 W HN 0.533 nan 8.180 nan 0.000 0.553 69 N N 1.499 120.405 118.700 0.343 0.000 2.879 69 N HA 0.777 5.520 4.740 0.005 0.000 0.329 69 N C 0.594 176.237 175.510 0.221 0.000 1.337 69 N CA -0.056 53.131 53.050 0.229 0.000 0.844 69 N CB -0.285 38.279 38.487 0.127 0.000 1.236 69 N HN 0.671 nan 8.380 nan 0.000 0.601 70 G N -0.820 108.063 108.800 0.138 0.000 2.668 70 G HA2 -0.319 3.644 3.960 0.005 0.000 0.266 70 G HA3 -0.319 3.644 3.960 0.005 0.000 0.266 70 G C 0.735 175.684 174.900 0.081 0.000 1.328 70 G CA 0.602 45.760 45.100 0.096 0.000 0.911 70 G HN 0.704 nan 8.290 nan 0.000 0.567 71 M N -0.779 118.841 119.600 0.033 0.000 2.144 71 M HA -0.179 4.304 4.480 0.005 0.000 0.260 71 M C 2.794 179.099 176.300 0.008 0.000 1.067 71 M CA 2.242 57.545 55.300 0.004 0.000 1.095 71 M CB -0.739 31.847 32.600 -0.023 0.000 1.365 71 M HN 0.396 nan 8.290 nan 0.000 0.406 72 V N 0.382 120.324 119.914 0.047 0.000 2.287 72 V HA -0.238 3.885 4.120 0.005 0.000 0.248 72 V C 2.608 178.672 176.094 -0.050 0.000 1.053 72 V CA 2.279 64.558 62.300 -0.035 0.000 1.027 72 V CB -1.705 30.143 31.823 0.042 0.000 0.646 72 V HN 0.653 nan 8.190 nan 0.000 0.447 73 G N -0.418 108.460 108.800 0.130 0.000 2.418 73 G HA2 -0.225 3.738 3.960 0.005 0.000 0.217 73 G HA3 -0.225 3.738 3.960 0.005 0.000 0.217 73 G C 1.433 176.435 174.900 0.170 0.000 1.158 73 G CA 0.720 45.963 45.100 0.238 0.000 0.771 73 G HN 0.497 nan 8.290 nan 0.000 0.545 74 E N 0.564 120.822 120.200 0.096 0.000 2.097 74 E HA -0.110 4.243 4.350 0.005 0.000 0.196 74 E C 2.658 179.254 176.600 -0.008 0.000 1.000 74 E CA 0.704 57.138 56.400 0.057 0.000 0.804 74 E CB -0.387 29.322 29.700 0.014 0.000 0.740 74 E HN 0.484 nan 8.360 nan 0.000 0.454 75 L N 0.155 121.329 121.223 -0.082 0.000 2.044 75 L HA -0.107 4.236 4.340 0.005 0.000 0.205 75 L C 2.601 179.347 176.870 -0.205 0.000 1.075 75 L CA 0.579 55.331 54.840 -0.146 0.000 0.747 75 L CB -0.572 41.367 42.059 -0.201 0.000 0.903 75 L HN -0.039 nan 8.230 nan 0.000 0.435 76 V N -0.855 118.870 119.914 -0.316 0.000 2.332 76 V HA -0.301 3.822 4.120 0.005 0.000 0.248 76 V C 1.819 177.604 176.094 -0.514 0.000 1.055 76 V CA 1.838 63.832 62.300 -0.509 0.000 1.038 76 V CB -0.683 30.666 31.823 -0.790 0.000 0.651 76 V HN 0.366 nan 8.190 nan 0.000 0.450 77 Y N 0.272 120.553 120.300 -0.032 0.000 2.461 77 Y HA 0.467 5.021 4.550 0.005 0.000 0.277 77 Y C 1.781 177.668 175.900 -0.022 0.000 1.182 77 Y CA 0.138 58.231 58.100 -0.011 0.000 1.276 77 Y CB -0.258 38.210 38.460 0.014 0.000 1.087 77 Y HN 0.317 nan 8.280 nan 0.000 0.519 78 G N 0.226 109.042 108.800 0.026 0.000 2.160 78 G HA2 -0.289 3.674 3.960 0.005 0.000 0.244 78 G HA3 -0.289 3.674 3.960 0.005 0.000 0.244 78 G C 1.256 176.167 174.900 0.019 0.000 1.022 78 G CA 0.395 45.499 45.100 0.007 0.000 0.741 78 G HN 0.246 nan 8.290 nan 0.000 0.508 79 K N -0.455 119.965 120.400 0.033 0.000 2.262 79 K HA 0.482 4.805 4.320 0.005 0.000 0.200 79 K C 1.277 177.876 176.600 -0.001 0.000 1.049 79 K CA 1.243 57.545 56.287 0.024 0.000 0.979 79 K CB 0.346 32.871 32.500 0.042 0.000 0.773 79 K HN 1.027 nan 8.250 nan 0.000 0.474 80 A N 0.888 123.697 122.820 -0.019 0.000 2.413 80 A HA 0.422 4.745 4.320 0.005 0.000 0.307 80 A C -0.232 177.314 177.584 -0.062 0.000 1.087 80 A CA -0.643 51.372 52.037 -0.036 0.000 0.750 80 A CB 1.239 20.216 19.000 -0.038 0.000 1.296 80 A HN -0.063 nan 8.150 nan 0.000 0.423 81 D N 0.064 120.421 120.400 -0.073 0.000 2.327 81 D HA 0.187 4.830 4.640 0.005 0.000 0.205 81 D C 0.077 176.308 176.300 -0.115 0.000 0.989 81 D CA 1.202 55.141 54.000 -0.103 0.000 0.873 81 D CB 0.668 41.390 40.800 -0.131 0.000 0.955 81 D HN 0.476 nan 8.370 nan 0.000 0.515 82 I N -0.327 120.185 120.570 -0.096 0.000 2.842 82 I HA 0.409 4.582 4.170 0.005 0.000 0.297 82 I C -2.022 174.054 176.117 -0.068 0.000 1.380 82 I CA -0.804 60.442 61.300 -0.090 0.000 1.018 82 I CB 2.158 40.108 38.000 -0.084 0.000 1.311 82 I HN -0.212 nan 8.210 nan 0.000 0.439 83 A N 7.735 130.515 122.820 -0.067 0.000 2.304 83 A HA 0.802 5.125 4.320 0.005 0.000 0.314 83 A C -1.080 176.495 177.584 -0.014 0.000 1.187 83 A CA -0.406 51.603 52.037 -0.047 0.000 0.810 83 A CB 0.700 19.669 19.000 -0.052 0.000 1.183 83 A HN 0.554 nan 8.150 nan 0.000 0.487 84 I N 2.545 123.099 120.570 -0.028 0.000 2.495 84 I HA 0.605 4.778 4.170 0.005 0.000 0.277 84 I C 0.199 176.292 176.117 -0.040 0.000 1.045 84 I CA 0.099 61.379 61.300 -0.034 0.000 1.135 84 I CB 1.214 39.165 38.000 -0.081 0.000 1.241 84 I HN 0.834 nan 8.210 nan 0.000 0.469 85 A N 7.505 130.330 122.820 0.008 0.000 2.511 85 A HA 0.678 5.001 4.320 0.005 0.000 0.293 85 A C -2.819 174.686 177.584 -0.132 0.000 1.098 85 A CA -0.812 51.173 52.037 -0.086 0.000 0.643 85 A CB 1.117 20.042 19.000 -0.124 0.000 1.302 85 A HN 0.329 nan 8.150 nan 0.000 0.446 86 P HA 0.300 nan 4.420 nan 0.000 0.230 86 P C -0.845 175.964 177.300 -0.818 0.000 1.791 86 P CA 0.177 62.509 63.100 -1.280 0.000 1.020 86 P CB -0.395 30.275 31.700 -1.716 0.000 1.977 87 L N 2.166 123.246 121.223 -0.237 0.000 2.260 87 L HA 0.311 4.654 4.340 0.005 0.000 0.289 87 L C 0.149 177.098 176.870 0.132 0.000 1.057 87 L CA 0.157 55.054 54.840 0.094 0.000 0.811 87 L CB 0.792 43.017 42.059 0.276 0.000 1.184 87 L HN -0.031 nan 8.230 nan 0.000 0.429 88 T N 6.604 121.216 114.554 0.096 0.000 2.834 88 T HA 0.305 4.658 4.350 0.005 0.000 0.298 88 T C 0.566 175.080 174.700 -0.311 0.000 0.966 88 T CA 0.039 62.127 62.100 -0.019 0.000 1.141 88 T CB -0.165 68.681 68.868 -0.037 0.000 0.905 88 T HN 0.396 nan 8.240 nan 0.000 0.535 89 I N 4.889 125.108 120.570 -0.587 0.000 2.505 89 I HA 0.164 4.337 4.170 0.005 0.000 0.287 89 I C 1.183 177.019 176.117 -0.468 0.000 1.104 89 I CA 0.083 60.786 61.300 -0.995 0.000 1.387 89 I CB -0.084 37.454 38.000 -0.770 0.000 1.404 89 I HN 0.710 nan 8.210 nan 0.000 0.528 90 T N 2.570 116.940 114.554 -0.306 0.000 2.865 90 T HA 0.339 4.692 4.350 0.005 0.000 0.294 90 T C 0.448 175.150 174.700 0.004 0.000 1.119 90 T CA -0.912 61.133 62.100 -0.091 0.000 1.007 90 T CB 1.754 70.617 68.868 -0.007 0.000 1.225 90 T HN 0.352 nan 8.240 nan 0.000 0.515 91 L N 2.111 123.346 121.223 0.020 0.000 2.017 91 L HA 0.014 4.357 4.340 0.005 0.000 0.208 91 L C 2.641 179.566 176.870 0.091 0.000 1.073 91 L CA 2.520 57.387 54.840 0.046 0.000 0.745 91 L CB -0.941 41.136 42.059 0.031 0.000 0.894 91 L HN 0.779 nan 8.230 nan 0.000 0.432 92 V N -2.525 117.468 119.914 0.132 0.000 2.594 92 V HA -0.178 3.946 4.120 0.005 0.000 0.253 92 V C 2.526 178.762 176.094 0.236 0.000 1.069 92 V CA 1.773 64.209 62.300 0.227 0.000 1.082 92 V CB -0.998 31.005 31.823 0.300 0.000 0.680 92 V HN 0.484 nan 8.190 nan 0.000 0.469 93 R N -0.129 120.478 120.500 0.177 0.000 2.080 93 R HA 0.056 4.399 4.340 0.005 0.000 0.222 93 R C 2.465 178.796 176.300 0.051 0.000 1.107 93 R CA 1.144 57.281 56.100 0.061 0.000 0.980 93 R CB -0.309 30.170 30.300 0.299 0.000 0.879 93 R HN 0.508 nan 8.270 nan 0.000 0.439 94 E N 1.037 121.349 120.200 0.187 0.000 2.267 94 E HA -0.206 4.147 4.350 0.005 0.000 0.197 94 E C 1.472 178.086 176.600 0.023 0.000 0.998 94 E CA 1.082 57.570 56.400 0.147 0.000 0.830 94 E CB 0.092 29.880 29.700 0.146 0.000 0.751 94 E HN 0.459 nan 8.360 nan 0.000 0.491 95 E N 0.002 120.210 120.200 0.014 0.000 2.274 95 E HA -0.108 4.245 4.350 0.005 0.000 0.194 95 E C 2.017 178.573 176.600 -0.073 0.000 0.996 95 E CA 1.164 57.563 56.400 -0.001 0.000 0.840 95 E CB 0.277 30.010 29.700 0.055 0.000 0.772 95 E HN 0.198 nan 8.360 nan 0.000 0.491 96 V N -1.729 118.071 119.914 -0.189 0.000 3.612 96 V HA 0.286 4.409 4.120 0.005 0.000 0.268 96 V C 0.701 176.590 176.094 -0.342 0.000 1.365 96 V CA -0.306 61.805 62.300 -0.315 0.000 1.044 96 V CB -0.260 31.204 31.823 -0.599 0.000 0.820 96 V HN 0.134 nan 8.190 nan 0.000 0.444 97 I N -2.977 117.399 120.570 -0.323 0.000 3.279 97 I HA 0.750 4.923 4.170 0.005 0.000 0.315 97 I C -1.712 174.222 176.117 -0.306 0.000 1.187 97 I CA -0.837 60.250 61.300 -0.354 0.000 0.953 97 I CB 2.197 39.899 38.000 -0.497 0.000 1.279 97 I HN -0.186 nan 8.210 nan 0.000 0.465 98 D N 1.382 121.587 120.400 -0.326 0.000 2.198 98 D HA 0.614 5.257 4.640 0.005 0.000 0.247 98 D C -1.396 174.712 176.300 -0.320 0.000 1.010 98 D CA 0.211 54.086 54.000 -0.209 0.000 0.880 98 D CB 2.098 42.830 40.800 -0.115 0.000 1.209 98 D HN 0.309 nan 8.370 nan 0.000 0.451 99 F N 0.295 120.232 119.950 -0.022 0.000 2.551 99 F HA 0.277 4.806 4.527 0.003 0.000 0.316 99 F C 1.017 176.829 175.800 0.020 0.000 1.089 99 F CA -0.802 57.201 58.000 0.005 0.000 0.915 99 F CB 1.668 40.669 39.000 0.001 0.000 1.186 99 F HN 0.158 nan 8.300 nan 0.000 0.456 100 S N 1.388 117.244 115.700 0.260 0.000 2.661 100 S HA 0.516 4.989 4.470 0.005 0.000 0.265 100 S C -0.189 174.507 174.600 0.159 0.000 1.225 100 S CA -0.828 57.475 58.200 0.172 0.000 0.986 100 S CB 0.812 64.114 63.200 0.170 0.000 1.008 100 S HN 0.441 nan 8.310 nan 0.000 0.565 101 K N 1.992 122.457 120.400 0.108 0.000 2.319 101 K HA 0.348 4.671 4.320 0.005 0.000 0.265 101 K C -2.349 174.298 176.600 0.079 0.000 1.000 101 K CA -1.718 54.607 56.287 0.064 0.000 0.943 101 K CB -0.072 32.455 32.500 0.046 0.000 0.950 101 K HN 0.499 nan 8.250 nan 0.000 0.485 102 P HA -0.063 nan 4.420 nan 0.000 0.265 102 P C -0.174 177.148 177.300 0.037 0.000 1.193 102 P CA 0.259 63.319 63.100 -0.066 0.000 0.765 102 P CB 0.204 31.800 31.700 -0.173 0.000 0.823 103 F N 1.008 121.013 119.950 0.091 0.000 2.695 103 F HA 0.539 5.069 4.527 0.005 0.000 0.303 103 F C 0.469 176.345 175.800 0.127 0.000 1.091 103 F CA -0.548 57.530 58.000 0.131 0.000 1.300 103 F CB 0.195 39.315 39.000 0.201 0.000 1.071 103 F HN 0.118 nan 8.300 nan 0.000 0.578 104 M N 0.513 119.961 119.600 -0.252 0.000 2.373 104 M HA 0.441 4.924 4.480 0.005 0.000 0.290 104 M C -1.614 174.448 176.300 -0.396 0.000 1.143 104 M CA -0.225 54.928 55.300 -0.244 0.000 0.949 104 M CB 2.061 34.531 32.600 -0.216 0.000 1.756 104 M HN -0.100 nan 8.290 nan 0.000 0.494 105 S N 4.744 120.255 115.700 -0.316 0.000 2.509 105 S HA 0.932 5.405 4.470 0.005 0.000 0.297 105 S C -0.902 173.472 174.600 -0.377 0.000 1.118 105 S CA -0.776 57.223 58.200 -0.334 0.000 1.074 105 S CB 1.339 64.407 63.200 -0.219 0.000 1.038 105 S HN 0.636 nan 8.310 nan 0.000 0.498 106 L N -0.315 120.660 121.223 -0.412 0.000 2.816 106 L HA 1.082 5.425 4.340 0.005 0.000 0.262 106 L C -0.404 176.272 176.870 -0.324 0.000 1.106 106 L CA -1.083 53.533 54.840 -0.374 0.000 0.973 106 L CB 1.114 42.876 42.059 -0.496 0.000 1.570 106 L HN 0.752 nan 8.230 nan 0.000 0.379 107 G N -0.302 108.329 108.800 -0.283 0.000 2.646 107 G HA2 0.598 4.561 3.960 0.005 0.000 0.291 107 G HA3 0.598 4.561 3.960 0.005 0.000 0.291 107 G C -1.481 173.260 174.900 -0.265 0.000 1.445 107 G CA -0.929 44.000 45.100 -0.286 0.000 0.814 107 G HN 0.675 nan 8.290 nan 0.000 0.495 108 I N 1.420 121.786 120.570 -0.340 0.000 2.692 108 I HA 0.357 4.530 4.170 0.005 0.000 0.284 108 I C 0.939 176.945 176.117 -0.184 0.000 1.159 108 I CA 0.299 61.429 61.300 -0.284 0.000 1.423 108 I CB 1.210 38.953 38.000 -0.429 0.000 1.380 108 I HN 0.640 nan 8.210 nan 0.000 0.580 109 S N 5.882 121.514 115.700 -0.113 0.000 2.720 109 S HA 0.715 5.188 4.470 0.005 0.000 0.287 109 S C -0.793 173.780 174.600 -0.045 0.000 1.168 109 S CA -0.970 57.192 58.200 -0.064 0.000 0.832 109 S CB 1.772 64.945 63.200 -0.045 0.000 1.166 109 S HN 0.402 nan 8.310 nan 0.000 0.493 110 I N 1.392 121.947 120.570 -0.025 0.000 2.378 110 I HA 0.419 4.592 4.170 0.005 0.000 0.291 110 I C -0.484 175.634 176.117 0.002 0.000 0.992 110 I CA -0.499 60.785 61.300 -0.026 0.000 1.154 110 I CB 1.776 39.755 38.000 -0.034 0.000 1.315 110 I HN 0.620 nan 8.210 nan 0.000 0.448 111 M N 8.542 128.159 119.600 0.029 0.000 2.205 111 M HA 0.630 5.113 4.480 0.005 0.000 0.344 111 M C -1.165 175.182 176.300 0.079 0.000 1.085 111 M CA -0.531 54.820 55.300 0.085 0.000 1.001 111 M CB 1.414 34.120 32.600 0.177 0.000 1.626 111 M HN 0.648 nan 8.290 nan 0.000 0.442 112 I N 1.098 121.704 120.570 0.061 0.000 2.892 112 I HA 0.570 4.743 4.170 0.005 0.000 0.306 112 I C -1.159 174.995 176.117 0.061 0.000 1.078 112 I CA -1.114 60.215 61.300 0.049 0.000 1.032 112 I CB 2.063 40.073 38.000 0.017 0.000 1.229 112 I HN 0.711 nan 8.210 nan 0.000 0.435 113 K N 3.522 123.960 120.400 0.062 0.000 2.322 113 K HA 0.249 4.572 4.320 0.005 0.000 0.283 113 K C -0.352 176.272 176.600 0.040 0.000 1.042 113 K CA -0.413 55.909 56.287 0.058 0.000 0.958 113 K CB 0.749 33.287 32.500 0.063 0.000 0.984 113 K HN 0.605 nan 8.250 nan 0.000 0.473 114 K N 1.928 122.349 120.400 0.035 0.000 2.530 114 K HA -0.102 4.221 4.320 0.005 0.000 0.280 114 K C 0.856 177.468 176.600 0.021 0.000 1.004 114 K CA 1.259 57.561 56.287 0.025 0.000 1.071 114 K CB 0.202 32.715 32.500 0.022 0.000 0.876 114 K HN 0.989 nan 8.250 nan 0.000 0.487 115 G N 2.073 110.883 108.800 0.016 0.000 2.254 115 G HA2 -0.250 3.713 3.960 0.005 0.000 0.225 115 G HA3 -0.250 3.713 3.960 0.005 0.000 0.225 115 G C 0.218 175.124 174.900 0.011 0.000 1.003 115 G CA -0.065 45.043 45.100 0.013 0.000 0.622 115 G HN 0.587 nan 8.290 nan 0.000 0.507 116 T N 4.505 119.067 114.554 0.014 0.000 2.871 116 T HA 0.422 4.775 4.350 0.005 0.000 0.296 116 T C -1.620 173.080 174.700 -0.002 0.000 0.998 116 T CA 0.580 62.685 62.100 0.009 0.000 1.162 116 T CB 1.428 70.303 68.868 0.012 0.000 0.947 116 T HN 0.308 nan 8.240 nan 0.000 0.536 117 P HA 0.330 nan 4.420 nan 0.000 0.237 117 P C -0.960 176.324 177.300 -0.025 0.000 1.788 117 P CA -0.112 62.981 63.100 -0.012 0.000 1.061 117 P CB -0.205 31.490 31.700 -0.009 0.000 1.967 118 I N 1.572 122.124 120.570 -0.030 0.000 2.610 118 I HA 0.181 4.354 4.170 0.005 0.000 0.289 118 I C 0.879 176.973 176.117 -0.038 0.000 1.163 118 I CA -0.518 60.753 61.300 -0.048 0.000 1.044 118 I CB 2.461 40.416 38.000 -0.075 0.000 1.251 118 I HN 0.082 nan 8.210 nan 0.000 0.424 119 E N 2.689 122.867 120.200 -0.036 0.000 2.413 119 E HA 0.116 4.469 4.350 0.005 0.000 0.203 119 E C 0.246 176.832 176.600 -0.023 0.000 0.957 119 E CA 0.240 56.625 56.400 -0.025 0.000 0.950 119 E CB 0.860 30.549 29.700 -0.019 0.000 0.957 119 E HN 0.736 nan 8.360 nan 0.000 0.497 120 S N -1.183 114.497 115.700 -0.033 0.000 2.727 120 S HA 0.584 5.057 4.470 0.005 0.000 0.278 120 S C 0.762 175.345 174.600 -0.029 0.000 1.186 120 S CA -0.384 57.807 58.200 -0.016 0.000 0.836 120 S CB 0.956 64.156 63.200 0.001 0.000 1.186 120 S HN -0.017 nan 8.310 nan 0.000 0.499 121 A N 0.587 123.427 122.820 0.034 0.000 1.933 121 A HA -0.005 4.318 4.320 0.005 0.000 0.218 121 A C 1.784 179.372 177.584 0.007 0.000 1.175 121 A CA 2.015 54.093 52.037 0.068 0.000 0.628 121 A CB -1.262 17.932 19.000 0.323 0.000 0.814 121 A HN 0.808 nan 8.150 nan 0.000 0.444 122 E N 0.591 120.793 120.200 0.003 0.000 2.085 122 E HA -0.158 4.195 4.350 0.005 0.000 0.194 122 E C 1.522 178.090 176.600 -0.054 0.000 0.994 122 E CA 1.462 57.847 56.400 -0.024 0.000 0.801 122 E CB -0.383 29.301 29.700 -0.027 0.000 0.743 122 E HN 0.625 nan 8.360 nan 0.000 0.453 123 D N -0.093 120.266 120.400 -0.068 0.000 2.092 123 D HA -0.135 4.508 4.640 0.005 0.000 0.193 123 D C 1.886 178.100 176.300 -0.143 0.000 0.994 123 D CA 0.875 54.822 54.000 -0.087 0.000 0.828 123 D CB -0.206 40.546 40.800 -0.081 0.000 0.963 123 D HN 0.105 nan 8.370 nan 0.000 0.450 124 L N 0.686 121.763 121.223 -0.242 0.000 2.012 124 L HA -0.203 4.140 4.340 0.005 0.000 0.210 124 L C 2.576 179.239 176.870 -0.345 0.000 1.073 124 L CA 1.481 56.044 54.840 -0.462 0.000 0.748 124 L CB -0.737 40.759 42.059 -0.939 0.000 0.891 124 L HN 0.120 nan 8.230 nan 0.000 0.431 125 S N 0.003 115.583 115.700 -0.200 0.000 2.374 125 S HA -0.248 4.225 4.470 0.005 0.000 0.227 125 S C 1.825 176.407 174.600 -0.030 0.000 1.037 125 S CA 1.266 59.444 58.200 -0.036 0.000 1.024 125 S CB -0.422 62.796 63.200 0.029 0.000 0.861 125 S HN 0.414 nan 8.310 nan 0.000 0.456 126 K N 1.236 121.608 120.400 -0.047 0.000 2.487 126 K HA 0.082 4.405 4.320 0.005 0.000 0.192 126 K C 0.671 177.249 176.600 -0.037 0.000 1.027 126 K CA 0.361 56.629 56.287 -0.031 0.000 1.054 126 K CB 0.012 32.495 32.500 -0.028 0.000 0.824 126 K HN 0.745 nan 8.250 nan 0.000 0.510 127 Q N -1.869 117.893 119.800 -0.062 0.000 2.633 127 Q HA 0.290 4.633 4.340 0.005 0.000 0.292 127 Q C 0.487 176.441 176.000 -0.077 0.000 1.089 127 Q CA -0.799 54.972 55.803 -0.053 0.000 0.811 127 Q CB 1.363 30.072 28.738 -0.049 0.000 1.472 127 Q HN -0.137 nan 8.270 nan 0.000 0.464 128 T N -2.322 112.209 114.554 -0.039 0.000 3.029 128 T HA 0.077 4.430 4.350 0.005 0.000 0.256 128 T C 0.960 175.681 174.700 0.034 0.000 0.914 128 T CA 0.604 62.690 62.100 -0.023 0.000 0.880 128 T CB -0.048 68.847 68.868 0.045 0.000 1.246 128 T HN 0.694 nan 8.240 nan 0.000 0.523 129 E N 0.656 120.872 120.200 0.027 0.000 2.118 129 E HA 0.004 4.357 4.350 0.005 0.000 0.195 129 E C 0.119 176.754 176.600 0.058 0.000 0.992 129 E CA 0.944 57.369 56.400 0.041 0.000 0.804 129 E CB -0.034 29.682 29.700 0.026 0.000 0.741 129 E HN 0.593 nan 8.360 nan 0.000 0.458 130 I N 1.656 122.257 120.570 0.051 0.000 2.291 130 I HA 0.250 4.423 4.170 0.005 0.000 0.290 130 I C 0.050 176.253 176.117 0.144 0.000 1.050 130 I CA -0.765 60.580 61.300 0.076 0.000 1.245 130 I CB 1.192 39.209 38.000 0.028 0.000 1.405 130 I HN 0.098 nan 8.210 nan 0.000 0.478 131 A N 7.364 130.301 122.820 0.195 0.000 2.313 131 A HA 0.687 5.010 4.320 0.005 0.000 0.261 131 A C -0.855 176.859 177.584 0.217 0.000 1.090 131 A CA 0.009 52.204 52.037 0.264 0.000 0.807 131 A CB 0.488 19.664 19.000 0.292 0.000 1.055 131 A HN 0.731 nan 8.150 nan 0.000 0.492 132 Y N -2.455 117.866 120.300 0.036 0.000 2.558 132 Y HA 0.703 5.256 4.550 0.004 0.000 0.333 132 Y C -0.069 175.794 175.900 -0.062 0.000 1.125 132 Y CA -0.449 57.500 58.100 -0.252 0.000 1.039 132 Y CB 0.660 38.982 38.460 -0.229 0.000 1.331 132 Y HN 1.148 nan 8.280 nan 0.000 0.456 133 G N 0.210 109.011 108.800 0.001 0.000 2.706 133 G HA2 0.681 4.644 3.960 0.005 0.000 0.307 133 G HA3 0.681 4.644 3.960 0.005 0.000 0.307 133 G C -1.203 173.848 174.900 0.250 0.000 1.307 133 G CA -0.370 44.728 45.100 -0.003 0.000 0.790 133 G HN 1.254 nan 8.290 nan 0.000 0.503 134 T N -2.792 111.992 114.554 0.383 0.000 2.696 134 T HA 0.669 5.022 4.350 0.005 0.000 0.291 134 T C -0.866 174.214 174.700 0.632 0.000 1.095 134 T CA -0.607 61.779 62.100 0.476 0.000 1.026 134 T CB 1.367 70.463 68.868 0.378 0.000 1.390 134 T HN 1.118 nan 8.240 nan 0.000 0.513 135 L N 1.103 122.616 121.223 0.483 0.000 2.436 135 L HA 0.516 4.860 4.340 0.005 0.000 0.265 135 L C -0.397 176.654 176.870 0.301 0.000 1.168 135 L CA 0.028 55.111 54.840 0.404 0.000 0.815 135 L CB 0.233 42.488 42.059 0.327 0.000 1.109 135 L HN 0.625 nan 8.230 nan 0.000 0.462 136 D N 1.809 122.346 120.400 0.229 0.000 2.283 136 D HA 0.241 4.884 4.640 0.005 0.000 0.248 136 D C 0.192 176.563 176.300 0.119 0.000 1.072 136 D CA 0.451 54.513 54.000 0.102 0.000 0.929 136 D CB 1.383 42.222 40.800 0.065 0.000 1.182 136 D HN 0.724 nan 8.370 nan 0.000 0.433 137 S N -0.354 115.388 115.700 0.071 0.000 3.641 137 S HA -0.101 4.372 4.470 0.005 0.000 0.346 137 S C 0.380 175.074 174.600 0.156 0.000 1.074 137 S CA 0.622 58.882 58.200 0.101 0.000 1.026 137 S CB -1.371 61.899 63.200 0.117 0.000 0.908 137 S HN 0.752 nan 8.310 nan 0.000 0.479 138 G N 0.552 109.426 108.800 0.124 0.000 2.730 138 G HA2 0.656 4.619 3.960 0.005 0.000 0.289 138 G HA3 0.656 4.619 3.960 0.005 0.000 0.289 138 G C 0.586 175.526 174.900 0.067 0.000 1.341 138 G CA -0.007 45.150 45.100 0.095 0.000 0.932 138 G HN 0.671 nan 8.290 nan 0.000 0.481 139 S N -1.193 114.519 115.700 0.019 0.000 2.428 139 S HA -0.088 4.385 4.470 0.005 0.000 0.230 139 S C 1.967 176.591 174.600 0.039 0.000 1.014 139 S CA 1.954 60.164 58.200 0.018 0.000 0.957 139 S CB -0.337 62.843 63.200 -0.034 0.000 0.784 139 S HN 0.445 nan 8.310 nan 0.000 0.499 140 T N 2.230 116.817 114.554 0.056 0.000 2.770 140 T HA 0.004 4.357 4.350 0.005 0.000 0.263 140 T C 1.739 176.650 174.700 0.352 0.000 1.039 140 T CA 1.472 63.668 62.100 0.160 0.000 1.142 140 T CB -0.273 68.690 68.868 0.159 0.000 0.868 140 T HN 0.539 nan 8.240 nan 0.000 0.435 141 K N 0.910 121.478 120.400 0.279 0.000 2.009 141 K HA -0.206 4.117 4.320 0.005 0.000 0.210 141 K C 2.369 178.993 176.600 0.041 0.000 1.049 141 K CA 1.764 58.218 56.287 0.278 0.000 0.929 141 K CB -0.126 32.476 32.500 0.171 0.000 0.714 141 K HN 0.117 nan 8.250 nan 0.000 0.440 142 E N 0.303 120.499 120.200 -0.007 0.000 2.130 142 E HA -0.227 4.127 4.350 0.005 0.000 0.196 142 E C 1.697 178.211 176.600 -0.143 0.000 0.998 142 E CA 1.525 57.861 56.400 -0.107 0.000 0.806 142 E CB -0.448 29.237 29.700 -0.026 0.000 0.738 142 E HN 0.409 nan 8.360 nan 0.000 0.459 143 F N -0.213 119.622 119.950 -0.192 0.000 2.095 143 F HA -0.173 4.357 4.527 0.005 0.000 0.298 143 F C 1.729 177.306 175.800 -0.373 0.000 1.104 143 F CA 1.633 59.451 58.000 -0.303 0.000 1.232 143 F CB -0.590 38.158 39.000 -0.420 0.000 0.987 143 F HN 0.059 nan 8.300 nan 0.000 0.475 144 F N 0.642 120.342 119.950 -0.417 0.000 2.146 144 F HA -0.051 4.479 4.527 0.005 0.000 0.298 144 F C 2.755 178.078 175.800 -0.794 0.000 1.096 144 F CA 1.733 59.449 58.000 -0.473 0.000 1.275 144 F CB -0.898 38.116 39.000 0.024 0.000 1.008 144 F HN -0.106 nan 8.300 nan 0.000 0.480 145 R N 0.391 120.251 120.500 -1.068 0.000 2.105 145 R HA -0.145 4.198 4.340 0.005 0.000 0.239 145 R C 1.629 177.491 176.300 -0.730 0.000 1.135 145 R CA 1.329 56.472 56.100 -1.595 0.000 0.967 145 R CB 0.006 29.616 30.300 -1.150 0.000 0.861 145 R HN 0.031 nan 8.270 nan 0.000 0.442 146 R N 0.062 120.268 120.500 -0.490 0.000 2.334 146 R HA 0.162 4.505 4.340 0.005 0.000 0.216 146 R C 0.303 176.434 176.300 -0.281 0.000 0.905 146 R CA 0.040 55.960 56.100 -0.300 0.000 1.064 146 R CB 0.202 30.373 30.300 -0.215 0.000 1.046 146 R HN 0.006 nan 8.270 nan 0.000 0.508 147 S N 0.781 116.254 115.700 -0.379 0.000 2.528 147 S HA 0.179 4.652 4.470 0.005 0.000 0.277 147 S C 0.747 175.286 174.600 -0.102 0.000 1.297 147 S CA -0.228 57.790 58.200 -0.304 0.000 1.052 147 S CB 0.862 63.785 63.200 -0.462 0.000 0.917 147 S HN -0.067 nan 8.310 nan 0.000 0.492 148 K N 3.285 123.649 120.400 -0.060 0.000 2.358 148 K HA 0.361 4.684 4.320 0.005 0.000 0.197 148 K C -0.149 176.450 176.600 -0.001 0.000 1.025 148 K CA -0.042 56.237 56.287 -0.012 0.000 1.104 148 K CB 0.200 32.690 32.500 -0.016 0.000 0.855 148 K HN 0.528 nan 8.250 nan 0.000 0.531 149 I N 1.634 122.202 120.570 -0.004 0.000 2.587 149 I HA -0.011 4.162 4.170 0.005 0.000 0.284 149 I C 1.648 177.743 176.117 -0.037 0.000 1.134 149 I CA 0.038 61.311 61.300 -0.044 0.000 1.410 149 I CB 0.160 38.103 38.000 -0.095 0.000 1.392 149 I HN 0.120 nan 8.210 nan 0.000 0.545 150 A N 7.041 129.833 122.820 -0.047 0.000 1.909 150 A HA -0.231 4.092 4.320 0.005 0.000 0.221 150 A C 2.313 179.893 177.584 -0.007 0.000 1.223 150 A CA 2.625 54.652 52.037 -0.017 0.000 0.658 150 A CB -0.882 18.099 19.000 -0.033 0.000 0.831 150 A HN 0.658 nan 8.150 nan 0.000 0.462 151 V N -1.111 118.736 119.914 -0.112 0.000 2.233 151 V HA -0.213 3.910 4.120 0.005 0.000 0.247 151 V C 2.239 178.416 176.094 0.138 0.000 1.050 151 V CA 2.650 64.896 62.300 -0.091 0.000 1.010 151 V CB -0.755 30.878 31.823 -0.315 0.000 0.637 151 V HN 0.516 nan 8.190 nan 0.000 0.444 152 F N 0.581 120.637 119.950 0.176 0.000 2.451 152 F HA -0.014 4.515 4.527 0.004 0.000 0.299 152 F C 2.332 178.315 175.800 0.306 0.000 1.101 152 F CA 1.212 59.389 58.000 0.296 0.000 1.436 152 F CB -1.073 37.981 39.000 0.090 0.000 1.074 152 F HN 0.329 nan 8.300 nan 0.000 0.553 153 D N 0.461 121.062 120.400 0.335 0.000 2.137 153 D HA -0.143 4.500 4.640 0.005 0.000 0.202 153 D C 2.242 178.732 176.300 0.316 0.000 0.970 153 D CA 0.822 54.995 54.000 0.288 0.000 0.837 153 D CB 0.068 40.966 40.800 0.163 0.000 0.981 153 D HN 0.227 nan 8.370 nan 0.000 0.475 154 K N -0.005 120.545 120.400 0.250 0.000 2.002 154 K HA -0.123 4.200 4.320 0.005 0.000 0.209 154 K C 2.436 179.208 176.600 0.287 0.000 1.048 154 K CA 1.083 57.500 56.287 0.216 0.000 0.930 154 K CB -0.060 32.533 32.500 0.155 0.000 0.714 154 K HN 0.100 nan 8.250 nan 0.000 0.438 155 M N -0.294 119.526 119.600 0.367 0.000 2.106 155 M HA -0.266 4.217 4.480 0.005 0.000 0.259 155 M C 2.109 178.641 176.300 0.387 0.000 1.068 155 M CA 1.834 57.396 55.300 0.436 0.000 1.100 155 M CB -0.539 32.343 32.600 0.470 0.000 1.351 155 M HN 0.470 nan 8.290 nan 0.000 0.404 156 W N 1.208 122.645 121.300 0.229 0.000 2.355 156 W HA -0.188 4.476 4.660 0.007 0.000 0.309 156 W C 1.783 178.378 176.519 0.127 0.000 1.206 156 W CA 1.807 59.258 57.345 0.177 0.000 1.284 156 W CB -0.326 29.261 29.460 0.212 0.000 1.145 156 W HN 0.181 nan 8.180 nan 0.000 0.502 157 T N 0.264 114.816 114.554 -0.004 0.000 2.833 157 T HA -0.309 4.044 4.350 0.005 0.000 0.269 157 T C 1.271 175.864 174.700 -0.178 0.000 1.054 157 T CA 1.873 63.883 62.100 -0.150 0.000 1.135 157 T CB -0.848 68.034 68.868 0.023 0.000 0.869 157 T HN 0.373 nan 8.240 nan 0.000 0.466 158 Y N 1.578 121.779 120.300 -0.165 0.000 2.133 158 Y HA -0.014 4.538 4.550 0.005 0.000 0.287 158 Y C 2.282 177.975 175.900 -0.346 0.000 1.134 158 Y CA 1.169 59.144 58.100 -0.208 0.000 1.133 158 Y CB -0.412 37.951 38.460 -0.161 0.000 0.987 158 Y HN 0.077 nan 8.280 nan 0.000 0.502 159 M N -0.100 119.153 119.600 -0.578 0.000 2.117 159 M HA -0.187 4.296 4.480 0.005 0.000 0.262 159 M C 2.411 178.336 176.300 -0.625 0.000 1.065 159 M CA 1.891 56.743 55.300 -0.746 0.000 1.114 159 M CB -0.394 31.945 32.600 -0.435 0.000 1.361 159 M HN 0.160 nan 8.290 nan 0.000 0.408 160 R N -0.154 119.923 120.500 -0.706 0.000 2.200 160 R HA -0.103 4.241 4.340 0.005 0.000 0.234 160 R C 1.083 177.181 176.300 -0.337 0.000 1.127 160 R CA 1.480 57.211 56.100 -0.615 0.000 0.989 160 R CB 0.110 29.805 30.300 -1.008 0.000 0.869 160 R HN 0.244 nan 8.270 nan 0.000 0.459 161 S N -1.039 114.432 115.700 -0.382 0.000 2.632 161 S HA 0.313 4.786 4.470 0.005 0.000 0.237 161 S C -0.044 174.370 174.600 -0.310 0.000 1.037 161 S CA -0.081 57.952 58.200 -0.277 0.000 1.009 161 S CB 1.263 64.329 63.200 -0.225 0.000 0.974 161 S HN 0.408 nan 8.310 nan 0.000 0.544 162 A N 2.290 124.812 122.820 -0.497 0.000 2.531 162 A HA 0.379 4.702 4.320 0.005 0.000 0.236 162 A C 0.154 177.569 177.584 -0.282 0.000 1.062 162 A CA 0.563 52.295 52.037 -0.508 0.000 0.760 162 A CB 0.175 18.669 19.000 -0.843 0.000 0.995 162 A HN 0.161 nan 8.150 nan 0.000 0.501 163 E N 2.020 122.104 120.200 -0.192 0.000 2.275 163 E HA 0.463 4.816 4.350 0.005 0.000 0.270 163 E C -2.154 174.398 176.600 -0.081 0.000 0.882 163 E CA -1.272 55.059 56.400 -0.115 0.000 0.758 163 E CB 1.267 30.916 29.700 -0.085 0.000 1.195 163 E HN 0.753 nan 8.360 nan 0.000 0.419 164 P HA 0.095 nan 4.420 nan 0.000 0.272 164 P C 0.053 177.297 177.300 -0.092 0.000 1.254 164 P CA -0.461 62.599 63.100 -0.066 0.000 0.795 164 P CB 0.539 32.207 31.700 -0.052 0.000 1.022 165 S N -0.519 115.142 115.700 -0.066 0.000 2.544 165 S HA 0.042 4.515 4.470 0.005 0.000 0.290 165 S C 1.140 175.674 174.600 -0.110 0.000 1.276 165 S CA -0.338 57.827 58.200 -0.057 0.000 1.075 165 S CB -0.336 62.892 63.200 0.046 0.000 0.849 165 S HN 0.345 nan 8.310 nan 0.000 0.494 166 V N 3.734 123.495 119.914 -0.255 0.000 3.649 166 V HA 0.423 4.546 4.120 0.005 0.000 0.275 166 V C 0.153 176.142 176.094 -0.174 0.000 1.281 166 V CA -0.113 62.065 62.300 -0.204 0.000 1.143 166 V CB -1.187 30.453 31.823 -0.305 0.000 0.892 166 V HN 0.623 nan 8.190 nan 0.000 0.441 167 F N 1.584 121.582 119.950 0.079 0.000 2.377 167 F HA 0.694 5.225 4.527 0.006 0.000 0.328 167 F C 0.320 176.175 175.800 0.091 0.000 1.094 167 F CA -0.795 57.280 58.000 0.125 0.000 1.093 167 F CB 1.620 40.678 39.000 0.098 0.000 1.214 167 F HN 0.032 nan 8.300 nan 0.000 0.518 168 V N 0.439 120.559 119.914 0.343 0.000 2.864 168 V HA 0.583 4.706 4.120 0.005 0.000 0.314 168 V C 0.462 176.672 176.094 0.193 0.000 1.073 168 V CA -1.100 61.312 62.300 0.187 0.000 0.956 168 V CB 2.071 33.955 31.823 0.101 0.000 1.023 168 V HN 0.788 nan 8.190 nan 0.000 0.435 169 R N 0.930 121.506 120.500 0.126 0.000 2.200 169 R HA 0.186 4.529 4.340 0.005 0.000 0.208 169 R C 0.604 176.985 176.300 0.136 0.000 1.033 169 R CA 1.236 57.407 56.100 0.118 0.000 1.000 169 R CB 0.151 30.496 30.300 0.076 0.000 0.906 169 R HN 0.979 nan 8.270 nan 0.000 0.462 170 T N -3.788 110.846 114.554 0.133 0.000 2.883 170 T HA 0.168 4.522 4.350 0.005 0.000 0.296 170 T C 1.037 175.846 174.700 0.182 0.000 1.117 170 T CA -0.578 61.614 62.100 0.154 0.000 1.006 170 T CB 1.942 70.870 68.868 0.099 0.000 1.191 170 T HN 0.049 nan 8.240 nan 0.000 0.508 171 T N -0.720 113.980 114.554 0.244 0.000 2.812 171 T HA 0.034 4.387 4.350 0.005 0.000 0.264 171 T C 2.380 177.178 174.700 0.164 0.000 1.042 171 T CA 0.987 63.262 62.100 0.293 0.000 1.140 171 T CB -0.966 68.113 68.868 0.353 0.000 0.870 171 T HN 0.920 nan 8.240 nan 0.000 0.445 172 A N 1.622 124.521 122.820 0.133 0.000 2.024 172 A HA -0.119 4.204 4.320 0.005 0.000 0.220 172 A C 2.267 179.864 177.584 0.021 0.000 1.164 172 A CA 1.815 53.904 52.037 0.086 0.000 0.643 172 A CB -0.790 18.258 19.000 0.080 0.000 0.806 172 A HN 0.738 nan 8.150 nan 0.000 0.451 173 E N -0.700 119.499 120.200 -0.002 0.000 2.158 173 E HA -0.019 4.334 4.350 0.005 0.000 0.191 173 E C 1.975 178.469 176.600 -0.176 0.000 0.982 173 E CA 0.724 57.090 56.400 -0.058 0.000 0.823 173 E CB -0.312 29.373 29.700 -0.025 0.000 0.766 173 E HN 0.501 nan 8.360 nan 0.000 0.468 174 G N 0.446 109.058 108.800 -0.312 0.000 2.403 174 G HA2 -0.165 3.798 3.960 0.005 0.000 0.216 174 G HA3 -0.165 3.798 3.960 0.005 0.000 0.216 174 G C 1.596 176.144 174.900 -0.586 0.000 1.154 174 G CA 0.680 45.274 45.100 -0.844 0.000 0.784 174 G HN 0.186 nan 8.290 nan 0.000 0.538 175 V N 1.674 121.433 119.914 -0.259 0.000 2.307 175 V HA -0.105 4.018 4.120 0.005 0.000 0.245 175 V C 3.341 179.435 176.094 -0.001 0.000 1.045 175 V CA 1.947 64.245 62.300 -0.004 0.000 1.024 175 V CB -0.916 30.967 31.823 0.100 0.000 0.651 175 V HN 0.442 nan 8.190 nan 0.000 0.449 176 A N 0.068 122.871 122.820 -0.029 0.000 1.948 176 A HA -0.307 4.016 4.320 0.005 0.000 0.220 176 A C 2.391 179.950 177.584 -0.041 0.000 1.177 176 A CA 2.348 54.372 52.037 -0.022 0.000 0.636 176 A CB -0.614 18.368 19.000 -0.029 0.000 0.815 176 A HN 0.511 nan 8.150 nan 0.000 0.449 177 R N -0.609 119.829 120.500 -0.103 0.000 2.092 177 R HA -0.060 4.283 4.340 0.005 0.000 0.231 177 R C 1.879 178.186 176.300 0.012 0.000 1.119 177 R CA 1.548 57.549 56.100 -0.163 0.000 0.970 177 R CB -0.323 29.690 30.300 -0.477 0.000 0.864 177 R HN 0.316 nan 8.270 nan 0.000 0.440 178 V N 0.969 120.979 119.914 0.159 0.000 2.307 178 V HA -0.210 3.913 4.120 0.005 0.000 0.245 178 V C 2.283 178.454 176.094 0.129 0.000 1.045 178 V CA 1.943 64.392 62.300 0.248 0.000 1.024 178 V CB -0.508 31.456 31.823 0.235 0.000 0.651 178 V HN 0.374 nan 8.190 nan 0.000 0.449 179 R N 0.344 120.894 120.500 0.084 0.000 2.127 179 R HA -0.198 4.145 4.340 0.005 0.000 0.238 179 R C 2.188 178.513 176.300 0.042 0.000 1.134 179 R CA 1.509 57.644 56.100 0.057 0.000 0.975 179 R CB -0.224 30.102 30.300 0.042 0.000 0.865 179 R HN 0.333 nan 8.270 nan 0.000 0.447 180 K N -0.153 120.265 120.400 0.031 0.000 2.353 180 K HA 0.139 4.462 4.320 0.005 0.000 0.195 180 K C 0.644 177.257 176.600 0.021 0.000 1.031 180 K CA 0.424 56.721 56.287 0.015 0.000 1.079 180 K CB 0.661 33.156 32.500 -0.008 0.000 0.857 180 K HN -0.143 nan 8.250 nan 0.000 0.535 181 S N 1.618 117.346 115.700 0.047 0.000 2.679 181 S HA 0.106 4.579 4.470 0.005 0.000 0.233 181 S C -0.653 173.989 174.600 0.070 0.000 0.951 181 S CA -0.312 57.925 58.200 0.062 0.000 0.973 181 S CB -0.308 62.961 63.200 0.115 0.000 0.778 181 S HN 0.325 nan 8.310 nan 0.000 0.477 182 K N 1.051 121.484 120.400 0.054 0.000 3.213 182 K HA -0.255 4.068 4.320 0.005 0.000 0.266 182 K C 0.993 177.626 176.600 0.055 0.000 0.911 182 K CA 0.304 56.619 56.287 0.047 0.000 0.684 182 K CB -2.371 30.150 32.500 0.035 0.000 1.402 182 K HN 0.573 nan 8.250 nan 0.000 0.465 183 G N -0.264 108.578 108.800 0.070 0.000 2.205 183 G HA2 -0.351 3.612 3.960 0.005 0.000 0.261 183 G HA3 -0.351 3.612 3.960 0.005 0.000 0.261 183 G C 0.736 175.684 174.900 0.080 0.000 0.980 183 G CA 0.532 45.672 45.100 0.067 0.000 0.632 183 G HN 0.278 nan 8.290 nan 0.000 0.533 184 K N -0.682 119.780 120.400 0.103 0.000 2.487 184 K HA 0.249 4.572 4.320 0.005 0.000 0.192 184 K C -0.032 176.689 176.600 0.202 0.000 1.027 184 K CA 0.007 56.366 56.287 0.120 0.000 1.054 184 K CB 0.121 32.682 32.500 0.101 0.000 0.824 184 K HN 0.598 nan 8.250 nan 0.000 0.510 185 Y N 0.154 120.494 120.300 0.067 0.000 2.354 185 Y HA 0.469 5.022 4.550 0.005 0.000 0.330 185 Y C -1.332 174.639 175.900 0.118 0.000 1.011 185 Y CA -1.351 56.805 58.100 0.093 0.000 1.099 185 Y CB 1.400 39.897 38.460 0.061 0.000 1.179 185 Y HN -0.037 nan 8.280 nan 0.000 0.442 186 A N 5.303 127.881 122.820 -0.404 0.000 2.324 186 A HA 0.612 4.935 4.320 0.005 0.000 0.330 186 A C -2.283 175.047 177.584 -0.423 0.000 1.165 186 A CA -0.522 51.361 52.037 -0.258 0.000 0.813 186 A CB 0.643 19.556 19.000 -0.145 0.000 1.197 186 A HN 0.692 nan 8.150 nan 0.000 0.484 187 Y N 1.961 122.105 120.300 -0.260 0.000 2.352 187 Y HA 0.588 5.141 4.550 0.005 0.000 0.339 187 Y C -0.933 174.969 175.900 0.002 0.000 0.992 187 Y CA -1.282 56.750 58.100 -0.114 0.000 1.100 187 Y CB 1.391 39.915 38.460 0.106 0.000 1.192 187 Y HN 0.546 nan 8.280 nan 0.000 0.458 188 L N 8.023 129.053 121.223 -0.322 0.000 2.255 188 L HA 0.420 4.763 4.340 0.005 0.000 0.289 188 L C -1.131 175.416 176.870 -0.538 0.000 1.046 188 L CA -0.627 54.048 54.840 -0.274 0.000 0.816 188 L CB 0.306 42.345 42.059 -0.035 0.000 1.197 188 L HN 0.540 nan 8.230 nan 0.000 0.427 189 L N 0.606 121.586 121.223 -0.404 0.000 2.389 189 L HA 0.610 4.953 4.340 0.005 0.000 0.249 189 L C -0.484 176.309 176.870 -0.128 0.000 1.083 189 L CA -1.216 53.438 54.840 -0.310 0.000 0.876 189 L CB 0.834 42.704 42.059 -0.315 0.000 1.489 189 L HN 0.266 nan 8.230 nan 0.000 0.412 190 E N 0.157 120.319 120.200 -0.063 0.000 2.338 190 E HA 0.223 4.576 4.350 0.005 0.000 0.272 190 E C 0.671 177.276 176.600 0.007 0.000 1.029 190 E CA 0.406 56.775 56.400 -0.051 0.000 0.872 190 E CB 1.085 30.776 29.700 -0.016 0.000 1.015 190 E HN 0.778 nan 8.360 nan 0.000 0.417 191 S N 2.248 117.923 115.700 -0.043 0.000 2.389 191 S HA -0.332 4.141 4.470 0.005 0.000 0.231 191 S C 2.011 176.654 174.600 0.071 0.000 1.052 191 S CA 2.194 60.388 58.200 -0.009 0.000 1.053 191 S CB -1.169 61.988 63.200 -0.072 0.000 0.886 191 S HN 0.766 nan 8.310 nan 0.000 0.456 192 T N 0.450 115.053 114.554 0.082 0.000 2.665 192 T HA -0.203 4.150 4.350 0.005 0.000 0.268 192 T C 1.770 176.740 174.700 0.449 0.000 1.035 192 T CA 1.716 63.949 62.100 0.222 0.000 1.151 192 T CB -0.629 68.427 68.868 0.312 0.000 0.862 192 T HN 0.497 nan 8.240 nan 0.000 0.438 193 M N 0.871 120.696 119.600 0.376 0.000 2.236 193 M HA 0.007 4.490 4.480 0.005 0.000 0.266 193 M C 2.336 178.845 176.300 0.348 0.000 1.070 193 M CA 1.313 56.851 55.300 0.397 0.000 1.137 193 M CB -0.283 32.517 32.600 0.332 0.000 1.378 193 M HN 0.152 nan 8.290 nan 0.000 0.426 194 N N 0.984 119.830 118.700 0.244 0.000 2.104 194 N HA -0.198 4.545 4.740 0.005 0.000 0.190 194 N C 1.313 176.944 175.510 0.201 0.000 1.024 194 N CA 1.886 55.049 53.050 0.189 0.000 0.853 194 N CB -0.150 38.404 38.487 0.111 0.000 1.008 194 N HN 0.549 nan 8.380 nan 0.000 0.424 195 E N -1.194 119.150 120.200 0.238 0.000 2.072 195 E HA -0.196 4.157 4.350 0.005 0.000 0.191 195 E C 1.695 178.501 176.600 0.343 0.000 0.985 195 E CA 0.768 57.318 56.400 0.251 0.000 0.801 195 E CB -0.289 29.552 29.700 0.236 0.000 0.750 195 E HN 0.419 nan 8.360 nan 0.000 0.452 196 Y N 1.716 122.223 120.300 0.344 0.000 2.128 196 Y HA -0.222 4.331 4.550 0.005 0.000 0.284 196 Y C 1.976 177.939 175.900 0.105 0.000 1.154 196 Y CA 1.309 59.531 58.100 0.203 0.000 1.149 196 Y CB -0.018 38.492 38.460 0.083 0.000 0.976 196 Y HN -0.024 nan 8.280 nan 0.000 0.505 197 I N 0.344 120.972 120.570 0.096 0.000 2.546 197 I HA -0.208 3.965 4.170 0.005 0.000 0.255 197 I C 2.272 178.379 176.117 -0.016 0.000 1.163 197 I CA 1.344 62.641 61.300 -0.006 0.000 1.457 197 I CB -1.271 36.806 38.000 0.128 0.000 1.092 197 I HN 0.375 nan 8.210 nan 0.000 0.434 198 E N 1.053 121.276 120.200 0.039 0.000 2.268 198 E HA -0.196 4.157 4.350 0.005 0.000 0.195 198 E C 1.109 177.708 176.600 -0.002 0.000 0.995 198 E CA 0.685 57.104 56.400 0.033 0.000 0.836 198 E CB 0.173 29.909 29.700 0.060 0.000 0.763 198 E HN 0.581 nan 8.360 nan 0.000 0.491 199 Q N 0.084 119.861 119.800 -0.039 0.000 2.201 199 Q HA 0.194 4.537 4.340 0.005 0.000 0.217 199 Q C -0.500 175.431 176.000 -0.114 0.000 0.860 199 Q CA -0.091 55.678 55.803 -0.056 0.000 0.984 199 Q CB 0.782 29.502 28.738 -0.031 0.000 1.095 199 Q HN -0.123 nan 8.270 nan 0.000 0.477 200 R N 0.823 121.248 120.500 -0.124 0.000 2.686 200 R HA 0.395 4.738 4.340 0.005 0.000 0.286 200 R C -0.490 175.774 176.300 -0.060 0.000 0.969 200 R CA -0.745 55.277 56.100 -0.130 0.000 0.898 200 R CB 1.609 31.779 30.300 -0.217 0.000 1.183 200 R HN 0.063 nan 8.270 nan 0.000 0.456 201 K N 2.579 122.955 120.400 -0.040 0.000 2.414 201 K HA 0.085 4.408 4.320 0.005 0.000 0.272 201 K C -1.340 175.255 176.600 -0.008 0.000 0.993 201 K CA -1.025 55.253 56.287 -0.016 0.000 0.964 201 K CB 0.490 32.986 32.500 -0.007 0.000 0.925 201 K HN 0.311 nan 8.250 nan 0.000 0.487 202 P HA 0.036 nan 4.420 nan 0.000 0.256 202 P C -0.686 176.617 177.300 0.006 0.000 1.335 202 P CA 0.030 63.133 63.100 0.006 0.000 0.808 202 P CB -0.472 31.235 31.700 0.011 0.000 1.305 203 c N 1.425 120.025 118.600 0.000 0.000 3.899 203 c HA -0.113 4.460 4.570 0.005 0.000 0.297 203 c C 1.050 175.147 174.090 0.013 0.000 1.371 203 c CA 0.942 57.272 56.329 0.002 0.000 2.088 203 c CB -3.042 39.468 42.510 -0.001 0.000 1.346 203 c HN 0.537 nan 8.230 nan 0.000 0.658 204 D N -0.707 119.706 120.400 0.021 0.000 2.479 204 D HA 0.158 4.801 4.640 0.005 0.000 0.218 204 D C 0.462 176.785 176.300 0.038 0.000 1.177 204 D CA 0.664 54.681 54.000 0.027 0.000 0.830 204 D CB 0.165 40.982 40.800 0.028 0.000 1.014 204 D HN 0.692 nan 8.370 nan 0.000 0.503 205 T N -1.781 112.799 114.554 0.043 0.000 2.907 205 T HA 0.758 5.111 4.350 0.005 0.000 0.290 205 T C -0.013 174.718 174.700 0.052 0.000 1.066 205 T CA -0.919 61.216 62.100 0.059 0.000 1.012 205 T CB 2.473 71.391 68.868 0.083 0.000 1.184 205 T HN 0.256 nan 8.240 nan 0.000 0.522 206 M N -0.462 119.172 119.600 0.057 0.000 2.643 206 M HA 0.572 5.055 4.480 0.005 0.000 0.276 206 M C -1.675 174.653 176.300 0.047 0.000 1.200 206 M CA -1.085 54.244 55.300 0.048 0.000 0.863 206 M CB 2.235 34.854 32.600 0.033 0.000 1.711 206 M HN 0.735 nan 8.290 nan 0.000 0.492 207 K N 2.249 122.674 120.400 0.042 0.000 2.201 207 K HA 0.680 5.003 4.320 0.005 0.000 0.278 207 K C -1.203 175.407 176.600 0.017 0.000 1.027 207 K CA -0.642 55.665 56.287 0.032 0.000 0.909 207 K CB 1.309 33.830 32.500 0.035 0.000 1.062 207 K HN 0.705 nan 8.250 nan 0.000 0.465 208 V N 0.703 120.621 119.914 0.007 0.000 2.656 208 V HA 0.858 4.981 4.120 0.005 0.000 0.307 208 V C 0.167 176.259 176.094 -0.003 0.000 1.051 208 V CA 0.017 62.317 62.300 -0.000 0.000 0.893 208 V CB 0.575 32.394 31.823 -0.007 0.000 0.999 208 V HN 1.113 nan 8.190 nan 0.000 0.426 209 G N 2.550 111.348 108.800 -0.003 0.000 2.828 209 G HA2 0.330 4.293 3.960 0.005 0.000 0.463 209 G HA3 0.330 4.293 3.960 0.005 0.000 0.463 209 G C 0.202 175.101 174.900 -0.002 0.000 1.394 209 G CA -0.046 45.054 45.100 -0.000 0.000 0.862 209 G HN 2.007 nan 8.290 nan 0.000 0.540 210 G N -0.492 108.308 108.800 0.000 0.000 2.557 210 G HA2 0.536 4.499 3.960 0.005 0.000 0.292 210 G HA3 0.536 4.499 3.960 0.005 0.000 0.292 210 G C 0.214 175.105 174.900 -0.016 0.000 1.237 210 G CA -0.105 44.988 45.100 -0.011 0.000 0.978 210 G HN 0.871 nan 8.290 nan 0.000 0.498 211 N N -0.984 117.691 118.700 -0.042 0.000 2.444 211 N HA 0.109 4.852 4.740 0.005 0.000 0.255 211 N C 0.937 176.411 175.510 -0.060 0.000 1.255 211 N CA -0.540 52.464 53.050 -0.077 0.000 0.933 211 N CB 1.411 39.826 38.487 -0.119 0.000 1.143 211 N HN 0.118 nan 8.380 nan 0.000 0.453 212 L N 0.036 121.186 121.223 -0.122 0.000 2.446 212 L HA 0.130 4.473 4.340 0.005 0.000 0.219 212 L C 0.386 177.155 176.870 -0.167 0.000 1.116 212 L CA 0.914 55.704 54.840 -0.085 0.000 0.844 212 L CB -0.658 41.207 42.059 -0.323 0.000 0.970 212 L HN 0.659 nan 8.230 nan 0.000 0.457 213 D N -3.774 116.453 120.400 -0.289 0.000 2.665 213 D HA 0.296 4.939 4.640 0.005 0.000 0.287 213 D C -0.934 175.214 176.300 -0.253 0.000 1.266 213 D CA -0.638 53.189 54.000 -0.288 0.000 0.830 213 D CB 0.996 41.473 40.800 -0.538 0.000 1.356 213 D HN -0.265 nan 8.370 nan 0.000 0.437 214 S N -0.588 114.983 115.700 -0.216 0.000 2.707 214 S HA 0.614 5.087 4.470 0.005 0.000 0.312 214 S C -0.357 174.109 174.600 -0.223 0.000 1.116 214 S CA -0.923 57.155 58.200 -0.203 0.000 1.078 214 S CB 0.951 64.063 63.200 -0.145 0.000 0.997 214 S HN 0.604 nan 8.310 nan 0.000 0.477 215 K N 1.205 121.441 120.400 -0.274 0.000 2.137 215 K HA 0.933 5.256 4.320 0.005 0.000 0.251 215 K C -0.247 176.142 176.600 -0.351 0.000 1.048 215 K CA -1.255 54.858 56.287 -0.290 0.000 0.873 215 K CB 1.054 33.368 32.500 -0.310 0.000 1.442 215 K HN 0.555 nan 8.250 nan 0.000 0.467 216 G N -0.533 108.036 108.800 -0.386 0.000 2.660 216 G HA2 0.507 4.470 3.960 0.005 0.000 0.290 216 G HA3 0.507 4.470 3.960 0.005 0.000 0.290 216 G C -2.050 172.571 174.900 -0.464 0.000 1.432 216 G CA -0.666 44.149 45.100 -0.476 0.000 0.807 216 G HN 0.306 nan 8.290 nan 0.000 0.485 217 Y N -0.275 119.706 120.300 -0.531 0.000 2.342 217 Y HA 0.706 5.259 4.550 0.004 0.000 0.334 217 Y C 0.884 176.416 175.900 -0.614 0.000 1.067 217 Y CA -0.880 56.844 58.100 -0.627 0.000 1.128 217 Y CB 2.061 39.962 38.460 -0.931 0.000 1.200 217 Y HN 0.734 nan 8.280 nan 0.000 0.464 218 G N 2.236 111.047 108.800 0.017 0.000 2.574 218 G HA2 0.629 4.592 3.960 0.005 0.000 0.299 218 G HA3 0.629 4.592 3.960 0.005 0.000 0.299 218 G C -1.317 173.939 174.900 0.593 0.000 1.298 218 G CA -0.944 44.345 45.100 0.314 0.000 0.952 218 G HN 0.566 nan 8.290 nan 0.000 0.477 219 I N 1.341 122.219 120.570 0.513 0.000 2.416 219 I HA 0.411 4.584 4.170 0.005 0.000 0.288 219 I C 0.772 176.995 176.117 0.177 0.000 1.051 219 I CA -0.161 61.323 61.300 0.307 0.000 1.375 219 I CB 1.414 39.523 38.000 0.182 0.000 1.407 219 I HN 0.508 nan 8.210 nan 0.000 0.516 220 A N 5.085 127.916 122.820 0.018 0.000 2.324 220 A HA 0.848 5.171 4.320 0.005 0.000 0.330 220 A C -0.157 177.296 177.584 -0.218 0.000 1.165 220 A CA -0.388 51.486 52.037 -0.271 0.000 0.813 220 A CB 1.177 19.842 19.000 -0.557 0.000 1.197 220 A HN 0.711 nan 8.150 nan 0.000 0.484 221 T N -0.190 114.208 114.554 -0.261 0.000 2.896 221 T HA 0.775 5.129 4.350 0.005 0.000 0.297 221 T C -3.195 171.370 174.700 -0.225 0.000 1.108 221 T CA -1.979 60.004 62.100 -0.194 0.000 1.004 221 T CB 1.744 70.534 68.868 -0.131 0.000 1.159 221 T HN 0.439 nan 8.240 nan 0.000 0.499 222 P HA 0.109 nan 4.420 nan 0.000 0.267 222 P C -0.342 176.857 177.300 -0.169 0.000 1.200 222 P CA -0.334 62.652 63.100 -0.190 0.000 0.772 222 P CB 0.601 32.210 31.700 -0.151 0.000 0.855 223 K N 1.427 121.722 120.400 -0.177 0.000 2.484 223 K HA 0.138 4.461 4.320 0.005 0.000 0.280 223 K C 1.275 177.815 176.600 -0.100 0.000 1.013 223 K CA 1.108 57.312 56.287 -0.138 0.000 1.029 223 K CB -0.652 31.766 32.500 -0.137 0.000 0.902 223 K HN 0.809 nan 8.250 nan 0.000 0.481 224 G N 2.216 110.969 108.800 -0.078 0.000 2.168 224 G HA2 -0.313 3.650 3.960 0.005 0.000 0.257 224 G HA3 -0.313 3.650 3.960 0.005 0.000 0.257 224 G C 0.121 174.986 174.900 -0.059 0.000 0.997 224 G CA 0.630 45.695 45.100 -0.058 0.000 0.708 224 G HN 0.690 nan 8.290 nan 0.000 0.520 225 S N -0.077 115.580 115.700 -0.073 0.000 2.568 225 S HA 0.438 4.911 4.470 0.005 0.000 0.282 225 S C 2.039 176.606 174.600 -0.054 0.000 1.338 225 S CA 0.873 59.029 58.200 -0.072 0.000 1.045 225 S CB 0.738 63.884 63.200 -0.091 0.000 0.873 225 S HN 1.398 nan 8.310 nan 0.000 0.516 226 S N 4.562 120.231 115.700 -0.052 0.000 2.371 226 S HA -0.101 4.372 4.470 0.005 0.000 0.224 226 S C 1.728 176.310 174.600 -0.031 0.000 1.029 226 S CA 0.754 58.932 58.200 -0.038 0.000 0.978 226 S CB -0.558 62.620 63.200 -0.038 0.000 0.833 226 S HN 0.635 nan 8.310 nan 0.000 0.466 227 L N 2.788 123.982 121.223 -0.048 0.000 2.291 227 L HA 0.259 4.602 4.340 0.005 0.000 0.214 227 L C 2.268 179.132 176.870 -0.011 0.000 1.120 227 L CA 1.007 55.827 54.840 -0.034 0.000 0.799 227 L CB -1.395 40.611 42.059 -0.089 0.000 0.925 227 L HN 0.383 nan 8.230 nan 0.000 0.446 228 G N -0.144 108.640 108.800 -0.026 0.000 2.721 228 G HA2 -0.409 3.554 3.960 0.005 0.000 0.218 228 G HA3 -0.409 3.554 3.960 0.005 0.000 0.218 228 G C 1.431 176.336 174.900 0.009 0.000 1.265 228 G CA 1.248 46.338 45.100 -0.016 0.000 0.796 228 G HN 0.557 nan 8.290 nan 0.000 0.620 229 N N 0.979 119.683 118.700 0.007 0.000 2.137 229 N HA -0.120 4.623 4.740 0.005 0.000 0.190 229 N C 2.551 178.076 175.510 0.024 0.000 1.017 229 N CA 0.827 53.886 53.050 0.016 0.000 0.859 229 N CB -0.175 38.318 38.487 0.010 0.000 1.002 229 N HN 0.399 nan 8.380 nan 0.000 0.428 230 A N 0.882 123.720 122.820 0.030 0.000 1.898 230 A HA -0.059 4.264 4.320 0.005 0.000 0.216 230 A C 2.437 180.051 177.584 0.051 0.000 1.181 230 A CA 0.985 53.047 52.037 0.042 0.000 0.620 230 A CB -0.624 18.410 19.000 0.057 0.000 0.819 230 A HN 0.087 nan 8.150 nan 0.000 0.442 231 V N 0.995 120.945 119.914 0.060 0.000 2.343 231 V HA -0.258 3.865 4.120 0.005 0.000 0.247 231 V C 2.450 178.578 176.094 0.057 0.000 1.051 231 V CA 2.288 64.629 62.300 0.068 0.000 1.036 231 V CB -1.114 30.750 31.823 0.069 0.000 0.654 231 V HN 0.753 nan 8.190 nan 0.000 0.451 232 N N 0.413 119.145 118.700 0.053 0.000 2.120 232 N HA -0.146 4.597 4.740 0.005 0.000 0.188 232 N C 1.660 177.194 175.510 0.041 0.000 1.024 232 N CA 1.653 54.737 53.050 0.058 0.000 0.852 232 N CB -0.290 38.229 38.487 0.052 0.000 1.003 232 N HN 0.456 nan 8.380 nan 0.000 0.424 233 L N -0.376 120.863 121.223 0.027 0.000 2.093 233 L HA -0.044 4.299 4.340 0.005 0.000 0.208 233 L C 2.464 179.330 176.870 -0.007 0.000 1.085 233 L CA 1.102 55.948 54.840 0.010 0.000 0.755 233 L CB -0.744 41.318 42.059 0.006 0.000 0.904 233 L HN 0.222 nan 8.230 nan 0.000 0.435 234 A N 0.070 122.887 122.820 -0.005 0.000 1.883 234 A HA -0.163 4.160 4.320 0.005 0.000 0.217 234 A C 2.337 179.897 177.584 -0.039 0.000 1.186 234 A CA 1.959 53.971 52.037 -0.041 0.000 0.624 234 A CB -0.860 18.138 19.000 -0.003 0.000 0.822 234 A HN 0.197 nan 8.150 nan 0.000 0.444 235 V N 0.035 119.958 119.914 0.014 0.000 2.343 235 V HA -0.243 3.880 4.120 0.005 0.000 0.247 235 V C 2.538 178.662 176.094 0.049 0.000 1.051 235 V CA 1.876 64.205 62.300 0.048 0.000 1.036 235 V CB -0.778 31.110 31.823 0.109 0.000 0.654 235 V HN 0.556 nan 8.190 nan 0.000 0.451 236 L N -0.292 120.952 121.223 0.035 0.000 2.093 236 L HA -0.189 4.154 4.340 0.005 0.000 0.208 236 L C 2.581 179.453 176.870 0.002 0.000 1.085 236 L CA 1.707 56.564 54.840 0.027 0.000 0.755 236 L CB -0.537 41.534 42.059 0.019 0.000 0.904 236 L HN 0.312 nan 8.230 nan 0.000 0.435 237 K N 0.588 120.971 120.400 -0.029 0.000 2.025 237 K HA -0.151 4.172 4.320 0.005 0.000 0.207 237 K C 2.154 178.717 176.600 -0.060 0.000 1.049 237 K CA 1.137 57.387 56.287 -0.062 0.000 0.933 237 K CB -0.023 32.404 32.500 -0.121 0.000 0.714 237 K HN 0.209 nan 8.250 nan 0.000 0.438 238 L N 0.920 122.105 121.223 -0.062 0.000 2.046 238 L HA -0.222 4.121 4.340 0.005 0.000 0.208 238 L C 2.382 179.264 176.870 0.021 0.000 1.077 238 L CA 1.513 56.336 54.840 -0.028 0.000 0.747 238 L CB -0.693 41.361 42.059 -0.009 0.000 0.896 238 L HN 0.342 nan 8.230 nan 0.000 0.432 239 N N 0.453 119.178 118.700 0.043 0.000 2.084 239 N HA -0.220 4.523 4.740 0.005 0.000 0.190 239 N C 1.731 177.264 175.510 0.038 0.000 1.030 239 N CA 1.494 54.582 53.050 0.063 0.000 0.849 239 N CB 0.006 38.539 38.487 0.076 0.000 1.012 239 N HN 0.271 nan 8.380 nan 0.000 0.423 240 E N -0.618 119.594 120.200 0.020 0.000 2.268 240 E HA -0.123 4.230 4.350 0.005 0.000 0.195 240 E C 1.259 177.864 176.600 0.009 0.000 0.995 240 E CA 0.656 57.062 56.400 0.011 0.000 0.836 240 E CB 0.013 29.714 29.700 0.002 0.000 0.763 240 E HN 0.603 nan 8.360 nan 0.000 0.491 241 Q N -0.876 118.928 119.800 0.008 0.000 2.360 241 Q HA 0.120 4.463 4.340 0.005 0.000 0.202 241 Q C 0.905 176.919 176.000 0.023 0.000 0.915 241 Q CA 0.355 56.164 55.803 0.009 0.000 0.943 241 Q CB 1.061 29.799 28.738 0.001 0.000 1.064 241 Q HN 0.338 nan 8.270 nan 0.000 0.511 242 G N 1.465 110.284 108.800 0.032 0.000 2.148 242 G HA2 -0.312 3.651 3.960 0.005 0.000 0.254 242 G HA3 -0.312 3.651 3.960 0.005 0.000 0.254 242 G C 0.534 175.468 174.900 0.056 0.000 0.981 242 G CA 0.526 45.652 45.100 0.044 0.000 0.670 242 G HN 0.417 nan 8.290 nan 0.000 0.528 243 L N 0.019 121.274 121.223 0.054 0.000 2.109 243 L HA 0.280 4.623 4.340 0.005 0.000 0.207 243 L C 2.716 179.635 176.870 0.082 0.000 1.086 243 L CA 2.015 56.890 54.840 0.058 0.000 0.760 243 L CB -0.209 41.878 42.059 0.047 0.000 0.910 243 L HN 0.354 nan 8.230 nan 0.000 0.437 244 L N -0.555 120.731 121.223 0.106 0.000 2.131 244 L HA -0.180 4.163 4.340 0.005 0.000 0.210 244 L C 2.065 179.076 176.870 0.236 0.000 1.092 244 L CA 1.041 55.994 54.840 0.187 0.000 0.759 244 L CB -0.852 41.349 42.059 0.236 0.000 0.903 244 L HN 0.324 nan 8.230 nan 0.000 0.435 245 D N 0.133 120.628 120.400 0.158 0.000 2.183 245 D HA -0.164 4.479 4.640 0.005 0.000 0.203 245 D C 2.094 178.488 176.300 0.157 0.000 0.969 245 D CA 0.913 54.996 54.000 0.138 0.000 0.842 245 D CB 0.095 40.945 40.800 0.084 0.000 0.957 245 D HN 0.294 nan 8.370 nan 0.000 0.484 246 K N 1.057 121.537 120.400 0.134 0.000 2.002 246 K HA -0.110 4.213 4.320 0.005 0.000 0.209 246 K C 2.311 179.014 176.600 0.171 0.000 1.048 246 K CA 0.756 57.116 56.287 0.121 0.000 0.930 246 K CB -0.186 32.362 32.500 0.081 0.000 0.714 246 K HN 0.069 nan 8.250 nan 0.000 0.438 247 L N 0.973 122.316 121.223 0.201 0.000 2.083 247 L HA -0.201 4.142 4.340 0.005 0.000 0.209 247 L C 2.709 179.951 176.870 0.619 0.000 1.083 247 L CA 1.557 56.576 54.840 0.298 0.000 0.752 247 L CB -0.410 41.660 42.059 0.018 0.000 0.899 247 L HN 0.281 nan 8.230 nan 0.000 0.433 248 K N 0.327 121.096 120.400 0.615 0.000 2.057 248 K HA -0.166 4.157 4.320 0.005 0.000 0.207 248 K C 1.895 178.810 176.600 0.524 0.000 1.049 248 K CA 1.489 58.122 56.287 0.577 0.000 0.931 248 K CB -0.032 32.577 32.500 0.181 0.000 0.714 248 K HN 0.214 nan 8.250 nan 0.000 0.440 249 N N 0.866 119.765 118.700 0.332 0.000 2.244 249 N HA -0.166 4.577 4.740 0.005 0.000 0.183 249 N C 1.535 177.232 175.510 0.312 0.000 1.016 249 N CA 1.108 54.330 53.050 0.286 0.000 0.866 249 N CB -0.093 38.507 38.487 0.188 0.000 0.980 249 N HN 0.352 nan 8.380 nan 0.000 0.430 250 K N 0.088 120.620 120.400 0.220 0.000 2.001 250 K HA -0.117 4.206 4.320 0.005 0.000 0.208 250 K C 1.515 178.062 176.600 -0.089 0.000 1.048 250 K CA 1.141 57.411 56.287 -0.028 0.000 0.932 250 K CB -0.148 32.206 32.500 -0.243 0.000 0.715 250 K HN 0.127 nan 8.250 nan 0.000 0.437 251 W N -0.845 120.646 121.300 0.318 0.000 2.905 251 W HA 0.035 4.699 4.660 0.005 0.000 0.251 251 W C 1.224 177.806 176.519 0.107 0.000 1.305 251 W CA -0.491 56.956 57.345 0.171 0.000 1.465 251 W CB 0.206 29.713 29.460 0.079 0.000 1.122 251 W HN 0.198 nan 8.180 nan 0.000 0.659 252 W N -0.634 120.878 121.300 0.354 0.000 3.123 252 W HA 0.136 4.799 4.660 0.005 0.000 0.383 252 W C 0.538 177.202 176.519 0.240 0.000 1.102 252 W CA -1.021 56.515 57.345 0.317 0.000 1.865 252 W CB -0.787 28.813 29.460 0.233 0.000 1.111 252 W HN -0.259 nan 8.180 nan 0.000 0.621 258 c N 0.000 118.594 118.600 -0.010 0.000 2.653 258 c HA 0.000 4.573 4.570 0.005 0.000 0.325 258 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 258 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568