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 1mpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDFHGYARSG IGWTGSGGEQ QcFQTTGAQS KYRLGNEcET YAELKLGQEV DATA SEQUENCE WKEGDKSFYF DTNVAYSVAQ QNDWEATDPA FREANVQGKN LIEWLPGSTI DATA SEQUENCE WAGKRFYQRH DVHMIDFYYW DISGPGAGLE NIDVGFGKLS LAATRSSEAG DATA SEQUENCE GSSSFASNNI YDYTNETAND VFDVRLAQME INPGGTLELG VDYGRANLRD DATA SEQUENCE NYRLVDGASK DGWLFTAEHT QSVLKGFNKF VVQYATDSMT SQGKGLSQGS DATA SEQUENCE GVAFDNEKFA YNINNNGHML RILDHGAISM GDNWDMMYVG MYQDINWDND DATA SEQUENCE NGTKWWTVGI RPMYKWTPIM STVMEIGYDN VESQRTGDKN NQYKITLAQQ DATA SEQUENCE WQAGDSIWSR PAIRVFATYA KWDEKWGYDY TGNADNNANF GKAVPADFNG DATA SEQUENCE GSFGRGDSDE WTFGAQMEIW W 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.157 176.094 0.105 0.000 1.182 1 V CA 0.000 62.351 62.300 0.085 0.000 1.235 1 V CB 0.000 31.861 31.823 0.064 0.000 1.184 2 D N 4.486 124.963 120.400 0.128 0.000 2.232 2 D HA 0.460 5.100 4.640 0.001 0.000 0.242 2 D C -1.041 175.312 176.300 0.088 0.000 1.093 2 D CA 0.267 54.328 54.000 0.102 0.000 0.845 2 D CB 1.683 42.623 40.800 0.233 0.000 1.124 2 D HN 0.432 nan 8.370 nan 0.000 0.467 3 F N 4.614 124.427 119.950 -0.229 0.000 2.403 3 F HA 0.305 4.832 4.527 0.000 0.000 0.355 3 F C -0.743 174.935 175.800 -0.204 0.000 1.119 3 F CA -0.372 57.582 58.000 -0.076 0.000 1.007 3 F CB 0.489 39.547 39.000 0.097 0.000 1.194 3 F HN 0.274 nan 8.300 nan 0.000 0.443 4 H N 2.787 121.669 119.070 -0.313 0.000 2.908 4 H HA 0.884 5.440 4.556 0.001 0.000 0.350 4 H C 0.080 174.490 175.328 -1.531 0.000 1.217 4 H CA -0.570 54.881 56.048 -0.996 0.000 1.168 4 H CB 1.734 31.171 29.762 -0.543 0.000 1.891 4 H HN 0.796 nan 8.280 nan 0.000 0.566 5 G N -0.699 106.891 108.800 -2.017 0.000 2.360 5 G HA2 0.272 4.233 3.960 0.001 0.000 0.276 5 G HA3 0.272 4.233 3.960 0.001 0.000 0.276 5 G C -2.369 171.892 174.900 -1.065 0.000 1.256 5 G CA -0.563 43.544 45.100 -1.656 0.000 0.890 5 G HN 0.548 nan 8.290 nan 0.000 0.486 6 Y N -0.091 119.923 120.300 -0.477 0.000 2.581 6 Y HA 0.758 5.308 4.550 0.001 0.000 0.337 6 Y C -0.741 175.396 175.900 0.395 0.000 1.108 6 Y CA 0.069 58.283 58.100 0.190 0.000 1.033 6 Y CB 1.802 40.384 38.460 0.202 0.000 1.318 6 Y HN 1.824 nan 8.280 nan 0.000 0.459 7 A N 4.510 126.931 122.820 -0.665 0.000 2.599 7 A HA 0.865 5.185 4.320 0.001 0.000 0.294 7 A C -1.868 175.475 177.584 -0.402 0.000 1.055 7 A CA -0.833 51.043 52.037 -0.268 0.000 0.683 7 A CB 1.739 20.754 19.000 0.024 0.000 1.278 7 A HN 1.009 nan 8.150 nan 0.000 0.412 8 R N -0.170 120.299 120.500 -0.050 0.000 2.566 8 R HA 0.861 5.202 4.340 0.001 0.000 0.271 8 R C -1.040 175.308 176.300 0.081 0.000 1.071 8 R CA -0.176 55.952 56.100 0.047 0.000 0.915 8 R CB 1.714 32.142 30.300 0.213 0.000 1.228 8 R HN 1.328 nan 8.270 nan 0.000 0.449 9 S N 0.781 116.513 115.700 0.054 0.000 2.547 9 S HA 0.896 5.366 4.470 0.001 0.000 0.270 9 S C -1.152 173.476 174.600 0.046 0.000 1.150 9 S CA 0.108 58.334 58.200 0.043 0.000 0.850 9 S CB 1.906 65.113 63.200 0.012 0.000 1.118 9 S HN 1.231 nan 8.310 nan 0.000 0.461 10 G N 1.357 110.177 108.800 0.034 0.000 2.428 10 G HA2 0.560 4.521 3.960 0.001 0.000 0.304 10 G HA3 0.560 4.521 3.960 0.001 0.000 0.304 10 G C -2.121 172.772 174.900 -0.012 0.000 1.303 10 G CA -0.235 44.895 45.100 0.049 0.000 0.825 10 G HN 1.063 nan 8.290 nan 0.000 0.484 11 I N -0.404 120.148 120.570 -0.030 0.000 2.730 11 I HA 0.854 5.024 4.170 0.001 0.000 0.298 11 I C 0.129 176.061 176.117 -0.307 0.000 1.089 11 I CA -0.287 60.869 61.300 -0.240 0.000 1.041 11 I CB 2.190 40.019 38.000 -0.285 0.000 1.235 11 I HN 1.170 nan 8.210 nan 0.000 0.423 12 G N 5.133 113.542 108.800 -0.653 0.000 2.649 12 G HA2 0.516 4.476 3.960 0.001 0.000 0.290 12 G HA3 0.516 4.476 3.960 0.001 0.000 0.290 12 G C -2.443 171.951 174.900 -0.843 0.000 1.426 12 G CA -0.519 44.295 45.100 -0.476 0.000 0.794 12 G HN 0.554 nan 8.290 nan 0.000 0.483 13 W N -0.076 120.910 121.300 -0.523 0.000 3.256 13 W HA 0.475 5.136 4.660 0.000 0.000 0.324 13 W C -0.797 175.280 176.519 -0.738 0.000 1.196 13 W CA -0.598 56.340 57.345 -0.677 0.000 1.206 13 W CB 2.417 31.259 29.460 -1.030 0.000 1.385 13 W HN 0.496 nan 8.180 nan 0.000 0.522 14 T N 1.435 115.844 114.554 -0.242 0.000 2.799 14 T HA 0.237 4.588 4.350 0.001 0.000 0.286 14 T C 1.264 175.757 174.700 -0.345 0.000 0.973 14 T CA 0.134 62.096 62.100 -0.231 0.000 1.035 14 T CB 1.742 70.565 68.868 -0.076 0.000 0.932 14 T HN 0.616 nan 8.240 nan 0.000 0.469 15 G N 2.284 110.680 108.800 -0.674 0.000 2.529 15 G HA2 -0.287 3.673 3.960 0.001 0.000 0.219 15 G HA3 -0.287 3.673 3.960 0.001 0.000 0.219 15 G C 1.918 176.703 174.900 -0.192 0.000 1.177 15 G CA 1.386 45.922 45.100 -0.941 0.000 0.773 15 G HN 0.779 nan 8.290 nan 0.000 0.573 16 S N -0.116 115.547 115.700 -0.062 0.000 2.419 16 S HA 0.343 4.813 4.470 0.001 0.000 0.235 16 S C 1.080 175.709 174.600 0.048 0.000 1.019 16 S CA 1.285 59.522 58.200 0.061 0.000 0.982 16 S CB -0.325 62.927 63.200 0.086 0.000 0.789 16 S HN 1.774 nan 8.310 nan 0.000 0.490 17 G N -1.572 107.236 108.800 0.012 0.000 2.307 17 G HA2 0.522 4.483 3.960 0.001 0.000 0.348 17 G HA3 0.522 4.483 3.960 0.001 0.000 0.348 17 G C 0.052 174.964 174.900 0.020 0.000 1.603 17 G CA -0.277 44.843 45.100 0.033 0.000 0.961 17 G HN 1.695 nan 8.290 nan 0.000 0.686 18 G N 0.188 109.011 108.800 0.039 0.000 2.782 18 G HA2 0.313 4.273 3.960 0.001 0.000 0.228 18 G HA3 0.313 4.273 3.960 0.001 0.000 0.228 18 G C 0.324 175.202 174.900 -0.037 0.000 1.372 18 G CA 0.765 45.873 45.100 0.014 0.000 0.862 18 G HN 2.170 nan 8.290 nan 0.000 0.547 19 E N 0.011 120.154 120.200 -0.095 0.000 2.485 19 E HA 0.224 4.575 4.350 0.001 0.000 0.266 19 E C 0.898 177.390 176.600 -0.181 0.000 1.090 19 E CA 0.479 56.762 56.400 -0.194 0.000 0.987 19 E CB 0.326 29.927 29.700 -0.165 0.000 0.974 19 E HN 0.901 nan 8.360 nan 0.000 0.455 20 Q N 1.308 120.965 119.800 -0.237 0.000 2.364 20 Q HA -0.013 4.328 4.340 0.001 0.000 0.267 20 Q C -0.675 175.223 176.000 -0.170 0.000 0.999 20 Q CA 0.202 55.899 55.803 -0.178 0.000 0.886 20 Q CB 0.817 29.473 28.738 -0.137 0.000 1.243 20 Q HN 0.537 nan 8.270 nan 0.000 0.415 21 Q N 1.536 121.215 119.800 -0.201 0.000 2.351 21 Q HA 0.557 4.897 4.340 0.001 0.000 0.273 21 Q C -1.431 174.162 176.000 -0.678 0.000 1.077 21 Q CA -0.920 54.681 55.803 -0.337 0.000 0.843 21 Q CB 2.391 30.978 28.738 -0.252 0.000 1.367 21 Q HN 0.772 nan 8.270 nan 0.000 0.449 22 c N 1.196 119.361 118.600 -0.726 0.000 2.493 22 c HA 0.634 5.205 4.570 0.001 0.000 0.326 22 c C -1.205 172.332 174.090 -0.922 0.000 1.200 22 c CA -0.734 55.099 56.329 -0.827 0.000 1.739 22 c CB 0.281 42.563 42.510 -0.380 0.000 2.300 22 c HN 0.643 nan 8.230 nan 0.000 0.500 23 F N 2.182 122.078 119.950 -0.091 0.000 2.375 23 F HA 0.555 5.083 4.527 0.001 0.000 0.361 23 F C 0.189 175.903 175.800 -0.144 0.000 1.117 23 F CA -0.411 57.482 58.000 -0.178 0.000 1.037 23 F CB 0.691 39.614 39.000 -0.129 0.000 1.192 23 F HN 0.510 nan 8.300 nan 0.000 0.452 24 Q N 1.772 121.528 119.800 -0.073 0.000 2.340 24 Q HA 0.418 4.758 4.340 0.001 0.000 0.268 24 Q C -0.681 175.225 176.000 -0.156 0.000 1.031 24 Q CA -0.601 55.151 55.803 -0.086 0.000 0.804 24 Q CB 1.895 30.562 28.738 -0.119 0.000 1.286 24 Q HN 0.628 nan 8.270 nan 0.000 0.448 25 T N 2.949 117.427 114.554 -0.126 0.000 2.888 25 T HA 0.072 4.423 4.350 0.001 0.000 0.301 25 T C -0.320 174.219 174.700 -0.268 0.000 1.001 25 T CA 0.220 62.209 62.100 -0.184 0.000 1.147 25 T CB 0.437 69.236 68.868 -0.115 0.000 0.931 25 T HN 0.574 nan 8.240 nan 0.000 0.541 26 T N 3.769 118.127 114.554 -0.325 0.000 2.829 26 T HA 0.377 4.727 4.350 0.001 0.000 0.293 26 T C 1.518 175.948 174.700 -0.450 0.000 0.970 26 T CA 0.755 62.635 62.100 -0.366 0.000 1.168 26 T CB 0.214 68.805 68.868 -0.461 0.000 0.911 26 T HN 0.948 nan 8.240 nan 0.000 0.535 27 G N 2.318 110.978 108.800 -0.234 0.000 2.254 27 G HA2 -0.081 3.879 3.960 0.001 0.000 0.225 27 G HA3 -0.081 3.879 3.960 0.001 0.000 0.225 27 G C 0.298 174.926 174.900 -0.454 0.000 1.003 27 G CA -0.162 44.868 45.100 -0.118 0.000 0.622 27 G HN 1.135 nan 8.290 nan 0.000 0.507 28 A N 0.245 122.672 122.820 -0.654 0.000 2.340 28 A HA 0.686 5.006 4.320 0.001 0.000 0.268 28 A C 0.928 177.901 177.584 -1.018 0.000 1.100 28 A CA 0.514 51.764 52.037 -1.311 0.000 0.803 28 A CB 0.379 18.924 19.000 -0.757 0.000 1.043 28 A HN 0.429 nan 8.150 nan 0.000 0.488 29 Q N 0.561 119.504 119.800 -1.429 0.000 2.222 29 Q HA 0.176 4.516 4.340 0.001 0.000 0.206 29 Q C 0.085 175.995 176.000 -0.150 0.000 0.877 29 Q CA 0.461 55.954 55.803 -0.517 0.000 0.958 29 Q CB -0.008 28.616 28.738 -0.189 0.000 1.075 29 Q HN 0.826 nan 8.270 nan 0.000 0.483 30 S N 0.175 115.784 115.700 -0.151 0.000 2.643 30 S HA 0.618 5.088 4.470 0.001 0.000 0.270 30 S C -1.560 173.031 174.600 -0.015 0.000 1.166 30 S CA -1.059 57.152 58.200 0.018 0.000 0.815 30 S CB 1.809 65.066 63.200 0.094 0.000 1.139 30 S HN 0.217 nan 8.310 nan 0.000 0.472 31 K N 0.026 120.398 120.400 -0.047 0.000 2.477 31 K HA 0.562 4.883 4.320 0.001 0.000 0.255 31 K C -1.924 174.624 176.600 -0.086 0.000 0.952 31 K CA -0.946 55.335 56.287 -0.011 0.000 0.826 31 K CB 0.982 33.488 32.500 0.010 0.000 1.331 31 K HN 0.558 nan 8.250 nan 0.000 0.437 32 Y N 2.840 123.199 120.300 0.099 0.000 2.480 32 Y HA 0.060 4.611 4.550 0.001 0.000 0.341 32 Y C 1.811 177.753 175.900 0.069 0.000 1.031 32 Y CA -0.129 58.029 58.100 0.096 0.000 1.295 32 Y CB 0.951 39.493 38.460 0.136 0.000 1.162 32 Y HN 0.645 nan 8.280 nan 0.000 0.523 33 R N 2.534 123.082 120.500 0.079 0.000 2.096 33 R HA -0.074 4.267 4.340 0.001 0.000 0.235 33 R C 0.520 176.845 176.300 0.042 0.000 1.127 33 R CA 0.528 56.651 56.100 0.038 0.000 0.968 33 R CB -0.192 30.096 30.300 -0.020 0.000 0.861 33 R HN 0.459 nan 8.270 nan 0.000 0.440 34 L N 2.994 124.272 121.223 0.092 0.000 2.660 34 L HA -0.013 4.327 4.340 0.001 0.000 0.272 34 L C 0.390 177.234 176.870 -0.044 0.000 1.194 34 L CA 2.028 56.900 54.840 0.052 0.000 0.945 34 L CB -0.125 42.013 42.059 0.131 0.000 1.212 34 L HN 0.782 nan 8.230 nan 0.000 0.490 35 G N 4.202 112.793 108.800 -0.347 0.000 2.221 35 G HA2 -0.329 3.631 3.960 0.001 0.000 0.265 35 G HA3 -0.329 3.631 3.960 0.001 0.000 0.265 35 G C 0.411 175.113 174.900 -0.329 0.000 1.041 35 G CA 0.658 45.243 45.100 -0.859 0.000 0.807 35 G HN 0.772 nan 8.290 nan 0.000 0.502 36 N N -0.089 118.496 118.700 -0.192 0.000 2.527 36 N HA 0.194 4.934 4.740 0.001 0.000 0.279 36 N C -0.621 174.828 175.510 -0.102 0.000 1.571 36 N CA -0.114 52.890 53.050 -0.077 0.000 0.858 36 N CB 0.591 39.112 38.487 0.057 0.000 1.422 36 N HN 0.547 nan 8.380 nan 0.000 0.491 37 E N -0.178 119.952 120.200 -0.116 0.000 2.199 37 E HA 0.376 4.726 4.350 0.001 0.000 0.265 37 E C -0.552 176.008 176.600 -0.066 0.000 0.882 37 E CA -0.575 55.785 56.400 -0.068 0.000 0.759 37 E CB 1.470 31.162 29.700 -0.014 0.000 1.148 37 E HN 0.197 nan 8.360 nan 0.000 0.412 38 c N 3.719 122.276 118.600 -0.071 0.000 2.469 38 c HA 0.217 4.788 4.570 0.001 0.000 0.298 38 c C -0.153 173.914 174.090 -0.038 0.000 1.436 38 c CA -0.394 55.891 56.329 -0.073 0.000 1.783 38 c CB -1.332 41.105 42.510 -0.122 0.000 2.726 38 c HN 0.615 nan 8.230 nan 0.000 0.541 39 E N -1.280 118.925 120.200 0.008 0.000 2.423 39 E HA 0.284 4.635 4.350 0.001 0.000 0.280 39 E C -1.436 175.223 176.600 0.099 0.000 1.030 39 E CA -0.405 56.022 56.400 0.046 0.000 0.812 39 E CB 0.783 30.521 29.700 0.064 0.000 1.313 39 E HN -0.088 nan 8.360 nan 0.000 0.456 40 T N 1.651 116.269 114.554 0.107 0.000 2.767 40 T HA 0.416 4.767 4.350 0.001 0.000 0.288 40 T C -1.451 173.384 174.700 0.225 0.000 0.963 40 T CA -0.210 61.965 62.100 0.124 0.000 1.019 40 T CB -0.206 68.697 68.868 0.059 0.000 0.923 40 T HN 0.358 nan 8.240 nan 0.000 0.468 41 Y N 2.514 122.903 120.300 0.149 0.000 2.425 41 Y HA 0.673 5.223 4.550 0.001 0.000 0.344 41 Y C -0.958 175.109 175.900 0.278 0.000 0.969 41 Y CA -1.306 56.922 58.100 0.213 0.000 1.052 41 Y CB 1.382 39.991 38.460 0.249 0.000 1.215 41 Y HN 0.732 nan 8.280 nan 0.000 0.451 42 A N 4.898 127.394 122.820 -0.539 0.000 2.540 42 A HA 0.638 4.959 4.320 0.001 0.000 0.297 42 A C -1.773 175.690 177.584 -0.201 0.000 1.056 42 A CA -0.893 51.025 52.037 -0.198 0.000 0.700 42 A CB 1.343 20.358 19.000 0.025 0.000 1.280 42 A HN 0.732 nan 8.150 nan 0.000 0.398 43 E N 1.915 122.106 120.200 -0.014 0.000 2.176 43 E HA 0.529 4.879 4.350 0.001 0.000 0.267 43 E C -1.299 175.351 176.600 0.085 0.000 0.893 43 E CA -0.536 55.875 56.400 0.019 0.000 0.761 43 E CB 2.097 31.815 29.700 0.030 0.000 1.133 43 E HN 0.541 nan 8.360 nan 0.000 0.409 44 L N 3.638 124.956 121.223 0.159 0.000 2.295 44 L HA 0.412 4.752 4.340 0.001 0.000 0.281 44 L C -0.200 176.750 176.870 0.133 0.000 1.018 44 L CA -0.656 54.338 54.840 0.257 0.000 0.841 44 L CB 0.664 42.968 42.059 0.408 0.000 1.218 44 L HN 0.299 nan 8.230 nan 0.000 0.424 45 K N 4.895 125.308 120.400 0.023 0.000 2.156 45 K HA 0.684 5.004 4.320 0.001 0.000 0.271 45 K C -0.902 175.779 176.600 0.135 0.000 0.995 45 K CA -0.481 55.793 56.287 -0.022 0.000 0.890 45 K CB 2.112 34.534 32.500 -0.131 0.000 1.073 45 K HN 0.467 nan 8.250 nan 0.000 0.454 46 L N 2.409 123.674 121.223 0.070 0.000 2.406 46 L HA 0.477 4.817 4.340 0.001 0.000 0.270 46 L C -0.062 176.785 176.870 -0.039 0.000 0.982 46 L CA -0.616 54.288 54.840 0.107 0.000 0.843 46 L CB 1.888 44.017 42.059 0.118 0.000 1.225 46 L HN 0.852 nan 8.230 nan 0.000 0.412 47 G N 2.142 110.941 108.800 -0.002 0.000 3.015 47 G HA2 0.730 4.691 3.960 0.001 0.000 0.281 47 G HA3 0.730 4.691 3.960 0.001 0.000 0.281 47 G C -1.742 173.097 174.900 -0.103 0.000 1.386 47 G CA -0.336 44.659 45.100 -0.175 0.000 0.959 47 G HN 0.440 nan 8.290 nan 0.000 0.522 48 Q N -0.823 118.729 119.800 -0.413 0.000 2.599 48 Q HA 0.206 4.546 4.340 0.001 0.000 0.248 48 Q C -1.627 174.297 176.000 -0.126 0.000 0.964 48 Q CA -0.547 55.200 55.803 -0.092 0.000 1.011 48 Q CB 1.744 30.515 28.738 0.054 0.000 1.592 48 Q HN 0.633 nan 8.270 nan 0.000 0.443 49 E N 2.758 123.129 120.200 0.285 0.000 2.104 49 E HA 0.180 4.530 4.350 0.001 0.000 0.278 49 E C 0.562 177.318 176.600 0.260 0.000 1.127 49 E CA 0.068 56.716 56.400 0.414 0.000 0.897 49 E CB 0.745 30.678 29.700 0.388 0.000 1.043 49 E HN 0.510 nan 8.360 nan 0.000 0.410 50 V N 2.469 122.537 119.914 0.257 0.000 3.608 50 V HA 0.279 4.399 4.120 0.001 0.000 0.269 50 V C 0.052 176.357 176.094 0.352 0.000 1.245 50 V CA -0.263 62.165 62.300 0.214 0.000 1.138 50 V CB -0.943 30.939 31.823 0.099 0.000 0.841 50 V HN 0.680 nan 8.190 nan 0.000 0.451 51 W N 0.334 121.738 121.300 0.173 0.000 4.020 51 W HA 0.589 5.250 4.660 0.001 0.000 0.293 51 W C -1.241 175.391 176.519 0.187 0.000 1.236 51 W CA -0.625 56.824 57.345 0.173 0.000 1.265 51 W CB 1.125 30.714 29.460 0.214 0.000 1.248 51 W HN -0.122 nan 8.180 nan 0.000 0.501 52 K N 4.116 124.443 120.400 -0.121 0.000 2.464 52 K HA 0.447 4.767 4.320 0.001 0.000 0.253 52 K C -1.238 174.935 176.600 -0.712 0.000 0.933 52 K CA -0.559 55.580 56.287 -0.247 0.000 0.801 52 K CB 2.125 34.578 32.500 -0.080 0.000 1.271 52 K HN 0.571 nan 8.250 nan 0.000 0.430 53 E N 2.435 122.240 120.200 -0.660 0.000 2.768 53 E HA 0.232 4.582 4.350 0.001 0.000 0.290 53 E C -0.230 176.227 176.600 -0.239 0.000 1.100 53 E CA -0.060 56.013 56.400 -0.545 0.000 0.768 53 E CB 1.330 30.592 29.700 -0.731 0.000 1.501 53 E HN 0.988 nan 8.360 nan 0.000 0.384 54 G N 3.402 112.106 108.800 -0.160 0.000 2.536 54 G HA2 -0.387 3.574 3.960 0.001 0.000 0.277 54 G HA3 -0.387 3.574 3.960 0.001 0.000 0.277 54 G C 0.608 175.474 174.900 -0.057 0.000 1.155 54 G CA 0.526 45.576 45.100 -0.084 0.000 0.960 54 G HN 0.533 nan 8.290 nan 0.000 0.544 55 D N 1.446 121.828 120.400 -0.029 0.000 2.249 55 D HA 0.178 4.818 4.640 0.001 0.000 0.205 55 D C 1.214 177.520 176.300 0.010 0.000 0.962 55 D CA 0.948 54.941 54.000 -0.012 0.000 0.860 55 D CB 0.060 40.856 40.800 -0.007 0.000 0.955 55 D HN 0.484 nan 8.370 nan 0.000 0.505 56 K N 0.252 120.676 120.400 0.039 0.000 2.249 56 K HA 0.438 4.759 4.320 0.001 0.000 0.280 56 K C -0.256 176.484 176.600 0.233 0.000 1.033 56 K CA -0.251 56.122 56.287 0.144 0.000 0.946 56 K CB 1.524 34.212 32.500 0.314 0.000 1.005 56 K HN -0.029 nan 8.250 nan 0.000 0.469 57 S N 1.281 117.122 115.700 0.234 0.000 2.596 57 S HA 0.633 5.104 4.470 0.001 0.000 0.270 57 S C -1.302 173.411 174.600 0.187 0.000 1.155 57 S CA -1.062 57.357 58.200 0.365 0.000 0.827 57 S CB 0.762 64.097 63.200 0.226 0.000 1.130 57 S HN 0.357 nan 8.310 nan 0.000 0.467 58 F N 1.206 121.362 119.950 0.344 0.000 2.539 58 F HA 0.528 5.055 4.527 0.000 0.000 0.328 58 F C -0.990 174.977 175.800 0.279 0.000 1.148 58 F CA -0.568 57.559 58.000 0.213 0.000 0.940 58 F CB 1.660 40.705 39.000 0.076 0.000 1.194 58 F HN 0.751 nan 8.300 nan 0.000 0.438 59 Y N 4.572 125.056 120.300 0.306 0.000 2.341 59 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 59 Y C -1.401 174.671 175.900 0.287 0.000 1.014 59 Y CA -1.680 56.565 58.100 0.241 0.000 1.111 59 Y CB 1.114 39.656 38.460 0.136 0.000 1.194 59 Y HN 0.454 nan 8.280 nan 0.000 0.462 60 F N 5.918 125.572 119.950 -0.494 0.000 2.458 60 F HA 0.520 5.047 4.527 0.000 0.000 0.336 60 F C -1.275 174.221 175.800 -0.507 0.000 1.114 60 F CA -0.761 57.050 58.000 -0.314 0.000 0.987 60 F CB 1.038 39.916 39.000 -0.203 0.000 1.130 60 F HN 0.555 nan 8.300 nan 0.000 0.458 61 D N 2.958 122.930 120.400 -0.714 0.000 2.819 61 D HA 0.562 5.202 4.640 0.001 0.000 0.232 61 D C -1.159 174.701 176.300 -0.732 0.000 1.160 61 D CA -0.056 53.584 54.000 -0.600 0.000 0.858 61 D CB 2.283 42.983 40.800 -0.168 0.000 1.610 61 D HN 0.710 nan 8.370 nan 0.000 0.481 62 T N 0.059 114.261 114.554 -0.587 0.000 2.865 62 T HA 0.648 4.998 4.350 0.001 0.000 0.294 62 T C -1.033 173.402 174.700 -0.442 0.000 1.119 62 T CA -1.012 60.763 62.100 -0.541 0.000 1.007 62 T CB 1.408 70.024 68.868 -0.420 0.000 1.225 62 T HN 0.401 nan 8.240 nan 0.000 0.515 63 N N -0.052 118.330 118.700 -0.529 0.000 2.455 63 N HA 0.526 5.266 4.740 0.001 0.000 0.285 63 N C -2.109 173.192 175.510 -0.350 0.000 1.080 63 N CA -0.678 52.119 53.050 -0.421 0.000 0.932 63 N CB 2.033 40.162 38.487 -0.597 0.000 1.610 63 N HN 0.546 nan 8.380 nan 0.000 0.493 64 V N 2.235 122.070 119.914 -0.131 0.000 2.409 64 V HA 0.679 4.799 4.120 0.001 0.000 0.290 64 V C -0.195 175.847 176.094 -0.086 0.000 1.017 64 V CA -0.590 61.663 62.300 -0.077 0.000 0.841 64 V CB 1.011 32.877 31.823 0.072 0.000 1.003 64 V HN 0.781 nan 8.190 nan 0.000 0.426 65 A N 4.977 127.697 122.820 -0.166 0.000 2.306 65 A HA 0.880 5.200 4.320 0.001 0.000 0.314 65 A C -1.350 176.060 177.584 -0.290 0.000 1.164 65 A CA -0.299 51.663 52.037 -0.126 0.000 0.822 65 A CB 0.631 19.652 19.000 0.034 0.000 1.130 65 A HN 0.721 nan 8.150 nan 0.000 0.496 66 Y N 0.433 120.685 120.300 -0.079 0.000 2.391 66 Y HA 0.593 5.143 4.550 0.001 0.000 0.341 66 Y C 0.443 176.365 175.900 0.038 0.000 0.965 66 Y CA -0.353 57.739 58.100 -0.013 0.000 1.067 66 Y CB 2.564 41.003 38.460 -0.034 0.000 1.199 66 Y HN 0.584 nan 8.280 nan 0.000 0.450 67 S N 3.176 119.030 115.700 0.256 0.000 2.561 67 S HA 0.842 5.312 4.470 0.001 0.000 0.303 67 S C -1.231 173.468 174.600 0.164 0.000 1.110 67 S CA -0.532 57.836 58.200 0.280 0.000 1.034 67 S CB 0.317 63.685 63.200 0.280 0.000 1.010 67 S HN 0.621 nan 8.310 nan 0.000 0.482 68 V N 2.025 122.016 119.914 0.128 0.000 3.130 68 V HA 0.918 5.039 4.120 0.001 0.000 0.310 68 V C 0.759 176.881 176.094 0.046 0.000 1.158 68 V CA -0.422 61.919 62.300 0.068 0.000 1.029 68 V CB 1.155 33.001 31.823 0.037 0.000 1.057 68 V HN 0.859 nan 8.190 nan 0.000 0.436 69 A N 0.778 123.610 122.820 0.021 0.000 2.167 69 A HA 0.115 4.435 4.320 0.001 0.000 0.214 69 A C 1.212 178.787 177.584 -0.016 0.000 1.151 69 A CA 0.952 52.990 52.037 0.000 0.000 0.735 69 A CB -0.866 18.130 19.000 -0.007 0.000 0.802 69 A HN 1.883 nan 8.150 nan 0.000 0.467 70 Q N -1.463 118.330 119.800 -0.012 0.000 2.435 70 Q HA -0.274 4.066 4.340 0.001 0.000 0.312 70 Q C -0.310 175.659 176.000 -0.052 0.000 1.333 70 Q CA 1.202 56.988 55.803 -0.028 0.000 0.883 70 Q CB -1.815 26.907 28.738 -0.026 0.000 1.170 70 Q HN 0.514 nan 8.270 nan 0.000 0.443 71 Q N -0.138 119.639 119.800 -0.038 0.000 2.189 71 Q HA 0.376 4.716 4.340 0.001 0.000 0.223 71 Q C -0.211 175.776 176.000 -0.022 0.000 0.828 71 Q CA 0.275 56.050 55.803 -0.047 0.000 0.967 71 Q CB 0.898 29.612 28.738 -0.040 0.000 1.139 71 Q HN 0.549 nan 8.270 nan 0.000 0.497 72 N N -0.542 118.156 118.700 -0.004 0.000 3.020 72 N HA 0.007 4.747 4.740 0.001 0.000 0.248 72 N C -0.121 175.407 175.510 0.029 0.000 1.480 72 N CA -0.226 52.838 53.050 0.024 0.000 0.874 72 N CB 1.695 40.215 38.487 0.055 0.000 1.433 72 N HN -0.149 nan 8.380 nan 0.000 0.530 73 D N -0.059 120.378 120.400 0.061 0.000 2.096 73 D HA -0.096 4.544 4.640 0.001 0.000 0.207 73 D C 0.181 176.525 176.300 0.074 0.000 0.976 73 D CA 0.879 54.916 54.000 0.062 0.000 0.875 73 D CB -0.138 40.715 40.800 0.088 0.000 1.009 73 D HN 0.421 nan 8.370 nan 0.000 0.449 74 W N 2.576 123.871 121.300 -0.008 0.000 2.774 74 W HA 0.167 4.827 4.660 0.000 0.000 0.353 74 W C -0.936 175.585 176.519 0.003 0.000 1.373 74 W CA 0.236 57.578 57.345 -0.003 0.000 1.432 74 W CB -0.367 29.092 29.460 -0.002 0.000 1.545 74 W HN 0.185 nan 8.180 nan 0.000 0.531 75 E N 4.932 124.931 120.200 -0.334 0.000 2.437 75 E HA 0.366 4.717 4.350 0.001 0.000 0.238 75 E C -0.068 176.401 176.600 -0.218 0.000 0.969 75 E CA -0.500 55.822 56.400 -0.131 0.000 0.759 75 E CB 1.025 30.691 29.700 -0.056 0.000 1.283 75 E HN 0.401 nan 8.360 nan 0.000 0.416 76 A N 2.636 125.390 122.820 -0.111 0.000 2.445 76 A HA 0.426 4.746 4.320 0.001 0.000 0.242 76 A C 0.342 177.938 177.584 0.018 0.000 1.075 76 A CA 0.322 52.341 52.037 -0.031 0.000 0.777 76 A CB 0.842 19.951 19.000 0.182 0.000 1.013 76 A HN 0.459 nan 8.150 nan 0.000 0.493 77 T N 0.577 115.149 114.554 0.031 0.000 2.830 77 T HA 0.458 4.808 4.350 0.001 0.000 0.322 77 T C -1.849 172.876 174.700 0.043 0.000 1.501 77 T CA -0.719 61.411 62.100 0.049 0.000 1.036 77 T CB 0.919 69.833 68.868 0.076 0.000 1.379 77 T HN 0.574 nan 8.240 nan 0.000 0.493 78 D N 4.764 125.177 120.400 0.021 0.000 2.347 78 D HA 0.430 5.071 4.640 0.001 0.000 0.235 78 D C -1.851 174.420 176.300 -0.048 0.000 1.149 78 D CA -0.899 53.098 54.000 -0.004 0.000 0.850 78 D CB 1.025 41.823 40.800 -0.003 0.000 1.061 78 D HN 0.392 nan 8.370 nan 0.000 0.487 79 P HA 0.229 nan 4.420 nan 0.000 0.274 79 P C -1.142 176.063 177.300 -0.159 0.000 1.231 79 P CA -0.687 62.227 63.100 -0.310 0.000 0.790 79 P CB 1.050 32.399 31.700 -0.585 0.000 0.951 80 A N 2.877 125.614 122.820 -0.139 0.000 2.280 80 A HA 0.305 4.625 4.320 0.001 0.000 0.320 80 A C -0.446 177.145 177.584 0.012 0.000 1.366 80 A CA -0.616 51.405 52.037 -0.026 0.000 0.938 80 A CB -0.662 18.339 19.000 0.002 0.000 1.157 80 A HN 0.487 nan 8.150 nan 0.000 0.536 81 F N 3.606 123.500 119.950 -0.093 0.000 2.516 81 F HA 0.175 4.703 4.527 0.000 0.000 0.351 81 F C 1.275 177.035 175.800 -0.067 0.000 1.208 81 F CA -0.029 57.920 58.000 -0.084 0.000 1.073 81 F CB 0.315 39.278 39.000 -0.063 0.000 1.203 81 F HN 0.711 nan 8.300 nan 0.000 0.602 82 R N 2.492 122.774 120.500 -0.363 0.000 2.173 82 R HA 0.143 4.483 4.340 0.001 0.000 0.208 82 R C -0.130 175.892 176.300 -0.464 0.000 1.035 82 R CA 0.497 56.423 56.100 -0.289 0.000 1.004 82 R CB 0.243 30.485 30.300 -0.096 0.000 0.917 82 R HN 0.517 nan 8.270 nan 0.000 0.462 83 E N -0.467 119.287 120.200 -0.743 0.000 2.314 83 E HA 0.582 4.932 4.350 0.001 0.000 0.272 83 E C -1.564 174.636 176.600 -0.667 0.000 0.884 83 E CA -0.640 55.380 56.400 -0.633 0.000 0.753 83 E CB 2.415 31.708 29.700 -0.678 0.000 1.213 83 E HN 0.155 nan 8.360 nan 0.000 0.432 84 A N 3.220 125.835 122.820 -0.341 0.000 2.770 84 A HA 0.308 4.628 4.320 0.001 0.000 0.295 84 A C -1.266 176.346 177.584 0.047 0.000 1.256 84 A CA -0.807 51.156 52.037 -0.123 0.000 0.870 84 A CB -0.402 18.704 19.000 0.176 0.000 1.451 84 A HN 0.675 nan 8.150 nan 0.000 0.505 85 N N -0.799 117.909 118.700 0.014 0.000 2.629 85 N HA 0.801 5.541 4.740 0.001 0.000 0.279 85 N C -1.363 174.294 175.510 0.243 0.000 1.344 85 N CA -0.905 52.240 53.050 0.160 0.000 0.789 85 N CB 2.096 40.676 38.487 0.155 0.000 1.508 85 N HN 0.176 nan 8.380 nan 0.000 0.516 86 V N 0.045 120.133 119.914 0.289 0.000 2.638 86 V HA 0.404 4.525 4.120 0.001 0.000 0.306 86 V C -1.249 175.047 176.094 0.336 0.000 1.052 86 V CA -0.528 61.964 62.300 0.319 0.000 0.885 86 V CB 1.611 33.601 31.823 0.278 0.000 0.999 86 V HN 0.704 nan 8.190 nan 0.000 0.424 87 Q N 2.733 122.732 119.800 0.332 0.000 2.331 87 Q HA 0.649 4.989 4.340 0.001 0.000 0.267 87 Q C 0.100 176.224 176.000 0.205 0.000 1.006 87 Q CA -0.497 55.474 55.803 0.280 0.000 0.818 87 Q CB 2.321 31.182 28.738 0.205 0.000 1.276 87 Q HN 0.891 nan 8.270 nan 0.000 0.450 88 G N 3.319 112.160 108.800 0.069 0.000 2.547 88 G HA2 0.290 4.250 3.960 0.001 0.000 0.327 88 G HA3 0.290 4.250 3.960 0.001 0.000 0.327 88 G C -0.437 174.341 174.900 -0.203 0.000 1.118 88 G CA -0.641 44.284 45.100 -0.292 0.000 1.022 88 G HN 0.319 nan 8.290 nan 0.000 0.464 89 K N 2.093 122.411 120.400 -0.136 0.000 2.144 89 K HA 0.271 4.591 4.320 0.001 0.000 0.270 89 K C 0.112 176.655 176.600 -0.094 0.000 1.005 89 K CA -0.972 55.269 56.287 -0.078 0.000 0.932 89 K CB 0.970 33.449 32.500 -0.036 0.000 1.021 89 K HN 0.370 nan 8.250 nan 0.000 0.462 90 N N 0.946 119.603 118.700 -0.071 0.000 2.735 90 N HA -0.168 4.572 4.740 0.001 0.000 0.248 90 N C 0.154 175.609 175.510 -0.092 0.000 1.083 90 N CA 0.484 53.496 53.050 -0.063 0.000 0.703 90 N CB -1.203 37.265 38.487 -0.031 0.000 1.005 90 N HN 0.594 nan 8.380 nan 0.000 0.550 91 L N -0.722 120.413 121.223 -0.146 0.000 2.567 91 L HA 0.228 4.568 4.340 0.001 0.000 0.225 91 L C 0.621 177.373 176.870 -0.196 0.000 1.119 91 L CA 0.575 55.311 54.840 -0.173 0.000 0.871 91 L CB 0.148 42.059 42.059 -0.246 0.000 1.036 91 L HN 0.120 nan 8.230 nan 0.000 0.459 92 I N -0.596 119.842 120.570 -0.220 0.000 2.420 92 I HA 0.098 4.268 4.170 0.001 0.000 0.282 92 I C 0.870 176.834 176.117 -0.256 0.000 1.019 92 I CA -0.229 60.851 61.300 -0.367 0.000 1.130 92 I CB 1.900 39.601 38.000 -0.499 0.000 1.262 92 I HN 0.008 nan 8.210 nan 0.000 0.454 93 E N 4.552 124.627 120.200 -0.207 0.000 2.038 93 E HA -0.258 4.092 4.350 0.001 0.000 0.195 93 E C 1.515 178.147 176.600 0.053 0.000 1.000 93 E CA 2.096 58.465 56.400 -0.052 0.000 0.803 93 E CB -0.157 29.536 29.700 -0.011 0.000 0.750 93 E HN 0.858 nan 8.360 nan 0.000 0.448 94 W N 1.416 122.722 121.300 0.010 0.000 2.350 94 W HA -0.094 4.567 4.660 0.001 0.000 0.289 94 W C 0.635 177.159 176.519 0.008 0.000 1.215 94 W CA 0.725 58.076 57.345 0.009 0.000 1.236 94 W CB -0.517 28.949 29.460 0.010 0.000 1.130 94 W HN -0.126 nan 8.180 nan 0.000 0.541 95 L N 3.519 124.900 121.223 0.264 0.000 2.679 95 L HA 0.351 4.691 4.340 0.001 0.000 0.238 95 L C -1.924 174.985 176.870 0.065 0.000 1.330 95 L CA -2.031 52.932 54.840 0.205 0.000 0.935 95 L CB 0.138 42.347 42.059 0.249 0.000 1.243 95 L HN -0.353 nan 8.230 nan 0.000 0.484 96 P HA -0.004 nan 4.420 nan 0.000 0.267 96 P C 0.946 178.252 177.300 0.009 0.000 1.200 96 P CA 0.961 64.072 63.100 0.018 0.000 0.772 96 P CB 1.161 32.877 31.700 0.026 0.000 0.855 97 G N 1.392 110.189 108.800 -0.006 0.000 2.189 97 G HA2 -0.253 3.708 3.960 0.001 0.000 0.267 97 G HA3 -0.253 3.708 3.960 0.001 0.000 0.267 97 G C 0.300 175.194 174.900 -0.009 0.000 0.975 97 G CA 0.504 45.597 45.100 -0.011 0.000 0.644 97 G HN 0.949 nan 8.290 nan 0.000 0.537 98 S N -0.392 115.308 115.700 -0.001 0.000 2.616 98 S HA 0.766 5.236 4.470 0.001 0.000 0.277 98 S C -0.055 174.551 174.600 0.010 0.000 1.234 98 S CA 0.428 58.638 58.200 0.016 0.000 1.028 98 S CB 2.242 65.464 63.200 0.037 0.000 0.988 98 S HN 0.566 nan 8.310 nan 0.000 0.522 99 T N 3.104 117.688 114.554 0.050 0.000 2.855 99 T HA 0.580 4.930 4.350 0.001 0.000 0.281 99 T C 0.024 174.819 174.700 0.158 0.000 1.007 99 T CA -0.716 61.429 62.100 0.075 0.000 1.009 99 T CB 0.736 69.660 68.868 0.094 0.000 0.983 99 T HN 0.770 nan 8.240 nan 0.000 0.455 100 I N 0.525 121.170 120.570 0.126 0.000 2.441 100 I HA 0.831 5.001 4.170 0.001 0.000 0.295 100 I C -0.834 175.437 176.117 0.256 0.000 0.994 100 I CA -0.992 60.388 61.300 0.133 0.000 1.144 100 I CB 1.660 39.668 38.000 0.014 0.000 1.314 100 I HN 0.729 nan 8.210 nan 0.000 0.445 101 W N 4.317 125.637 121.300 0.032 0.000 3.032 101 W HA 0.906 5.566 4.660 0.001 0.000 0.341 101 W C -1.685 174.851 176.519 0.028 0.000 1.202 101 W CA -1.555 55.819 57.345 0.048 0.000 1.132 101 W CB 1.344 30.840 29.460 0.061 0.000 1.465 101 W HN 0.858 nan 8.180 nan 0.000 0.576 102 A N 1.153 124.136 122.820 0.271 0.000 2.577 102 A HA 0.804 5.124 4.320 0.001 0.000 0.297 102 A C -0.354 177.361 177.584 0.218 0.000 1.060 102 A CA 0.086 52.151 52.037 0.046 0.000 0.697 102 A CB 0.858 19.842 19.000 -0.027 0.000 1.281 102 A HN 2.320 nan 8.150 nan 0.000 0.402 103 G N 0.683 109.589 108.800 0.176 0.000 2.354 103 G HA2 0.275 4.235 3.960 0.001 0.000 0.582 103 G HA3 0.275 4.235 3.960 0.001 0.000 0.582 103 G C -1.163 173.850 174.900 0.189 0.000 1.316 103 G CA -0.825 44.379 45.100 0.172 0.000 0.995 103 G HN 0.829 nan 8.290 nan 0.000 0.573 104 K N 0.270 120.731 120.400 0.102 0.000 2.339 104 K HA 0.510 4.831 4.320 0.001 0.000 0.286 104 K C 0.457 177.060 176.600 0.005 0.000 1.050 104 K CA -0.139 56.181 56.287 0.055 0.000 0.956 104 K CB 1.318 33.809 32.500 -0.016 0.000 0.990 104 K HN 0.735 nan 8.250 nan 0.000 0.475 105 R N 2.659 123.182 120.500 0.039 0.000 2.584 105 R HA 0.237 4.577 4.340 0.001 0.000 0.276 105 R C -1.377 174.926 176.300 0.005 0.000 1.046 105 R CA -0.692 55.353 56.100 -0.092 0.000 0.906 105 R CB 0.774 30.950 30.300 -0.206 0.000 1.215 105 R HN 0.247 nan 8.270 nan 0.000 0.449 106 F N 4.066 123.905 119.950 -0.184 0.000 2.487 106 F HA 0.158 4.685 4.527 0.001 0.000 0.364 106 F C -0.246 175.443 175.800 -0.185 0.000 1.126 106 F CA -0.408 57.483 58.000 -0.180 0.000 1.135 106 F CB -0.024 38.850 39.000 -0.209 0.000 1.127 106 F HN 0.410 nan 8.300 nan 0.000 0.559 107 Y N 4.278 124.497 120.300 -0.135 0.000 2.404 107 Y HA 0.233 4.784 4.550 0.001 0.000 0.344 107 Y C 0.463 176.209 175.900 -0.256 0.000 0.970 107 Y CA -0.819 57.119 58.100 -0.270 0.000 1.180 107 Y CB 0.243 38.566 38.460 -0.229 0.000 1.138 107 Y HN 0.650 nan 8.280 nan 0.000 0.510 108 Q N 5.240 124.658 119.800 -0.637 0.000 2.429 108 Q HA -0.269 4.071 4.340 0.001 0.000 0.365 108 Q C -0.705 175.071 176.000 -0.372 0.000 1.384 108 Q CA 0.713 56.147 55.803 -0.614 0.000 1.089 108 Q CB -0.913 27.294 28.738 -0.883 0.000 1.264 108 Q HN 0.700 nan 8.270 nan 0.000 0.342 109 R N 1.626 121.976 120.500 -0.250 0.000 2.254 109 R HA 0.411 4.752 4.340 0.001 0.000 0.318 109 R C -0.384 175.829 176.300 -0.145 0.000 1.031 109 R CA -0.556 55.475 56.100 -0.114 0.000 0.905 109 R CB 1.008 31.308 30.300 0.000 0.000 1.050 109 R HN 0.305 nan 8.270 nan 0.000 0.456 110 H N 2.408 121.225 119.070 -0.423 0.000 2.467 110 H HA 0.244 4.801 4.556 0.001 0.000 0.331 110 H C -0.353 174.393 175.328 -0.969 0.000 1.120 110 H CA -0.586 55.093 56.048 -0.615 0.000 1.270 110 H CB 1.623 31.016 29.762 -0.616 0.000 1.466 110 H HN 0.747 nan 8.280 nan 0.000 0.504 111 D N 0.634 120.634 120.400 -0.667 0.000 2.639 111 D HA 0.155 4.795 4.640 0.001 0.000 0.271 111 D C -1.281 174.906 176.300 -0.189 0.000 1.254 111 D CA -0.655 52.922 54.000 -0.705 0.000 0.810 111 D CB 1.552 41.478 40.800 -1.455 0.000 1.351 111 D HN 0.233 nan 8.370 nan 0.000 0.427 112 V N 1.758 121.601 119.914 -0.118 0.000 2.325 112 V HA 0.114 4.234 4.120 0.001 0.000 0.280 112 V C 1.256 177.375 176.094 0.042 0.000 1.016 112 V CA -0.523 61.757 62.300 -0.034 0.000 0.818 112 V CB 0.428 32.197 31.823 -0.090 0.000 1.019 112 V HN 0.786 nan 8.190 nan 0.000 0.434 113 H N 5.574 124.695 119.070 0.085 0.000 2.267 113 H HA -0.296 4.260 4.556 0.001 0.000 0.291 113 H C 2.119 177.498 175.328 0.085 0.000 1.094 113 H CA 3.262 59.372 56.048 0.103 0.000 1.227 113 H CB 0.131 30.033 29.762 0.233 0.000 1.351 113 H HN 0.683 nan 8.280 nan 0.000 0.483 114 M N 0.044 119.667 119.600 0.037 0.000 2.202 114 M HA -0.075 4.406 4.480 0.001 0.000 0.262 114 M C 2.001 178.241 176.300 -0.100 0.000 1.063 114 M CA 2.269 57.570 55.300 0.001 0.000 1.097 114 M CB -0.439 32.272 32.600 0.184 0.000 1.382 114 M HN 0.512 nan 8.290 nan 0.000 0.413 115 I N -2.823 117.654 120.570 -0.155 0.000 3.956 115 I HA 0.245 4.415 4.170 0.001 0.000 0.333 115 I C -0.120 175.943 176.117 -0.090 0.000 1.302 115 I CA -0.055 61.096 61.300 -0.248 0.000 1.122 115 I CB -0.301 37.455 38.000 -0.407 0.000 1.013 115 I HN 0.154 nan 8.210 nan 0.000 0.405 116 D N 2.040 122.381 120.400 -0.098 0.000 2.689 116 D HA -0.287 4.353 4.640 0.001 0.000 0.237 116 D C -0.764 175.578 176.300 0.070 0.000 1.148 116 D CA 0.683 54.643 54.000 -0.067 0.000 0.656 116 D CB -1.277 39.483 40.800 -0.066 0.000 1.050 116 D HN 0.522 nan 8.370 nan 0.000 0.426 117 F N 1.642 121.521 119.950 -0.118 0.000 2.402 117 F HA 0.450 4.977 4.527 0.001 0.000 0.355 117 F C -0.923 174.827 175.800 -0.084 0.000 1.123 117 F CA -0.998 56.990 58.000 -0.020 0.000 1.021 117 F CB 0.521 39.524 39.000 0.005 0.000 1.160 117 F HN -0.132 nan 8.300 nan 0.000 0.451 118 Y N 6.569 126.580 120.300 -0.481 0.000 2.365 118 Y HA 0.140 4.690 4.550 0.001 0.000 0.340 118 Y C 0.428 175.903 175.900 -0.708 0.000 1.016 118 Y CA -0.066 57.731 58.100 -0.505 0.000 1.196 118 Y CB 0.459 38.681 38.460 -0.398 0.000 1.167 118 Y HN 0.656 nan 8.280 nan 0.000 0.509 119 Y N -0.257 119.786 120.300 -0.429 0.000 2.444 119 Y HA 0.289 4.840 4.550 0.001 0.000 0.249 119 Y C -0.384 175.495 175.900 -0.036 0.000 1.134 119 Y CA -0.999 56.879 58.100 -0.369 0.000 1.261 119 Y CB 0.429 38.753 38.460 -0.228 0.000 1.143 119 Y HN 0.468 nan 8.280 nan 0.000 0.523 120 W N 2.807 123.871 121.300 -0.393 0.000 2.740 120 W HA 0.489 5.149 4.660 0.001 0.000 0.316 120 W C -2.155 174.250 176.519 -0.190 0.000 1.020 120 W CA -1.705 55.483 57.345 -0.261 0.000 1.278 120 W CB 1.344 30.552 29.460 -0.419 0.000 1.224 120 W HN 0.090 nan 8.180 nan 0.000 0.393 121 D N 5.536 125.983 120.400 0.078 0.000 2.354 121 D HA 0.188 4.828 4.640 0.001 0.000 0.230 121 D C 0.050 176.321 176.300 -0.047 0.000 1.361 121 D CA -0.220 53.741 54.000 -0.065 0.000 0.992 121 D CB 0.425 41.151 40.800 -0.123 0.000 1.409 121 D HN 0.381 nan 8.370 nan 0.000 0.573 122 I N 0.425 120.978 120.570 -0.028 0.000 3.889 122 I HA 0.336 4.507 4.170 0.001 0.000 0.332 122 I C -0.045 176.062 176.117 -0.017 0.000 1.493 122 I CA -0.531 60.762 61.300 -0.012 0.000 1.158 122 I CB 0.086 38.100 38.000 0.023 0.000 1.117 122 I HN 0.028 nan 8.210 nan 0.000 0.411 123 S N 1.239 116.919 115.700 -0.034 0.000 2.573 123 S HA 0.717 5.188 4.470 0.001 0.000 0.277 123 S C 0.517 175.126 174.600 0.015 0.000 1.346 123 S CA 0.110 58.322 58.200 0.021 0.000 1.034 123 S CB 1.121 64.353 63.200 0.054 0.000 0.879 123 S HN 0.798 nan 8.310 nan 0.000 0.528 124 G N 0.510 109.346 108.800 0.060 0.000 2.345 124 G HA2 0.374 4.334 3.960 0.001 0.000 0.285 124 G HA3 0.374 4.334 3.960 0.001 0.000 0.285 124 G C -3.661 171.272 174.900 0.055 0.000 1.297 124 G CA -1.075 44.045 45.100 0.035 0.000 0.875 124 G HN 0.536 nan 8.290 nan 0.000 0.506 125 P HA 0.503 nan 4.420 nan 0.000 0.268 125 P C 0.467 177.778 177.300 0.019 0.000 1.205 125 P CA 1.169 64.289 63.100 0.034 0.000 0.771 125 P CB 1.320 33.021 31.700 0.002 0.000 0.858 126 G N 0.325 109.142 108.800 0.027 0.000 2.428 126 G HA2 0.677 4.637 3.960 0.001 0.000 0.304 126 G HA3 0.677 4.637 3.960 0.001 0.000 0.304 126 G C -2.123 172.523 174.900 -0.423 0.000 1.303 126 G CA -0.014 45.010 45.100 -0.127 0.000 0.825 126 G HN 0.592 nan 8.290 nan 0.000 0.484 127 A N -2.026 120.276 122.820 -0.863 0.000 2.601 127 A HA 1.116 5.437 4.320 0.001 0.000 0.291 127 A C -0.200 176.559 177.584 -1.377 0.000 1.075 127 A CA 0.350 51.649 52.037 -1.230 0.000 0.671 127 A CB 1.449 20.108 19.000 -0.569 0.000 1.277 127 A HN 2.637 nan 8.150 nan 0.000 0.417 128 G N -1.240 106.726 108.800 -1.389 0.000 2.338 128 G HA2 0.606 4.566 3.960 0.001 0.000 0.295 128 G HA3 0.606 4.566 3.960 0.001 0.000 0.295 128 G C -2.372 172.356 174.900 -0.287 0.000 1.461 128 G CA -0.392 44.299 45.100 -0.681 0.000 0.817 128 G HN 1.712 nan 8.290 nan 0.000 0.556 129 L N 0.912 122.136 121.223 0.002 0.000 2.295 129 L HA 0.680 5.020 4.340 0.001 0.000 0.281 129 L C 0.175 177.170 176.870 0.208 0.000 1.018 129 L CA -0.627 54.274 54.840 0.101 0.000 0.841 129 L CB 1.091 43.195 42.059 0.074 0.000 1.218 129 L HN 0.667 nan 8.230 nan 0.000 0.424 130 E N 2.985 123.353 120.200 0.281 0.000 2.248 130 E HA 0.298 4.648 4.350 0.001 0.000 0.272 130 E C -0.145 176.533 176.600 0.130 0.000 1.008 130 E CA -0.608 55.949 56.400 0.262 0.000 0.856 130 E CB 0.745 30.629 29.700 0.307 0.000 1.120 130 E HN 0.671 nan 8.360 nan 0.000 0.397 131 N N 1.563 120.312 118.700 0.081 0.000 2.686 131 N HA -0.212 4.528 4.740 0.001 0.000 0.261 131 N C -1.055 174.472 175.510 0.027 0.000 1.001 131 N CA 0.379 53.445 53.050 0.027 0.000 0.764 131 N CB -1.118 37.363 38.487 -0.010 0.000 0.898 131 N HN 0.400 nan 8.380 nan 0.000 0.544 132 I N 0.080 120.674 120.570 0.040 0.000 2.396 132 I HA 0.030 4.201 4.170 0.001 0.000 0.289 132 I C 0.706 176.820 176.117 -0.004 0.000 1.056 132 I CA -0.323 61.000 61.300 0.038 0.000 1.365 132 I CB 0.486 38.521 38.000 0.059 0.000 1.407 132 I HN 0.204 nan 8.210 nan 0.000 0.509 133 D N 6.302 126.697 120.400 -0.008 0.000 2.371 133 D HA 0.034 4.675 4.640 0.001 0.000 0.256 133 D C 0.185 176.445 176.300 -0.067 0.000 1.193 133 D CA 0.302 54.276 54.000 -0.043 0.000 0.881 133 D CB 1.631 42.417 40.800 -0.023 0.000 1.143 133 D HN 0.228 nan 8.370 nan 0.000 0.473 134 V N 3.831 123.645 119.914 -0.166 0.000 3.319 134 V HA 0.337 4.458 4.120 0.001 0.000 0.317 134 V C 1.298 177.220 176.094 -0.287 0.000 1.411 134 V CA 0.881 63.038 62.300 -0.239 0.000 1.112 134 V CB -0.100 31.500 31.823 -0.371 0.000 1.031 134 V HN 0.932 nan 8.190 nan 0.000 0.448 135 G N 1.659 110.365 108.800 -0.158 0.000 4.933 135 G HA2 -0.383 3.577 3.960 0.001 0.000 0.285 135 G HA3 -0.383 3.577 3.960 0.001 0.000 0.285 135 G C 0.638 175.539 174.900 0.002 0.000 1.596 135 G CA 0.568 45.662 45.100 -0.010 0.000 1.081 135 G HN 0.664 nan 8.290 nan 0.000 0.710 136 F N 1.989 121.961 119.950 0.035 0.000 2.451 136 F HA 0.503 5.030 4.527 0.001 0.000 0.299 136 F C 1.287 177.111 175.800 0.041 0.000 1.101 136 F CA 0.838 58.860 58.000 0.037 0.000 1.436 136 F CB -0.687 38.336 39.000 0.039 0.000 1.074 136 F HN 1.060 nan 8.300 nan 0.000 0.553 137 G N -0.247 108.290 108.800 -0.438 0.000 2.554 137 G HA2 0.445 4.405 3.960 0.001 0.000 0.306 137 G HA3 0.445 4.405 3.960 0.001 0.000 0.306 137 G C -1.742 172.995 174.900 -0.272 0.000 1.320 137 G CA -1.246 43.709 45.100 -0.241 0.000 0.800 137 G HN -0.097 nan 8.290 nan 0.000 0.481 138 K N 0.480 120.797 120.400 -0.138 0.000 2.265 138 K HA 0.511 4.832 4.320 0.001 0.000 0.267 138 K C -1.083 175.489 176.600 -0.046 0.000 0.994 138 K CA -0.669 55.564 56.287 -0.091 0.000 0.860 138 K CB 2.137 34.605 32.500 -0.052 0.000 1.099 138 K HN 0.379 nan 8.250 nan 0.000 0.448 139 L N 1.864 123.066 121.223 -0.035 0.000 2.289 139 L HA 0.350 4.691 4.340 0.001 0.000 0.285 139 L C -0.658 176.259 176.870 0.078 0.000 1.049 139 L CA 0.287 55.146 54.840 0.031 0.000 0.804 139 L CB 1.284 43.359 42.059 0.026 0.000 1.195 139 L HN 0.527 nan 8.230 nan 0.000 0.428 140 S N 5.806 121.582 115.700 0.127 0.000 2.521 140 S HA 0.750 5.220 4.470 0.001 0.000 0.295 140 S C -0.839 173.890 174.600 0.215 0.000 1.098 140 S CA -0.691 57.620 58.200 0.183 0.000 0.999 140 S CB 1.458 64.782 63.200 0.207 0.000 1.034 140 S HN 0.539 nan 8.310 nan 0.000 0.483 141 L N 2.096 123.442 121.223 0.205 0.000 2.362 141 L HA 0.905 5.245 4.340 0.001 0.000 0.275 141 L C -0.179 176.758 176.870 0.113 0.000 0.998 141 L CA -0.598 54.339 54.840 0.161 0.000 0.820 141 L CB 1.739 43.866 42.059 0.113 0.000 1.270 141 L HN 0.851 nan 8.230 nan 0.000 0.415 142 A N 2.647 125.507 122.820 0.067 0.000 2.566 142 A HA 0.977 5.298 4.320 0.001 0.000 0.292 142 A C -1.449 176.104 177.584 -0.051 0.000 1.112 142 A CA -0.488 51.491 52.037 -0.096 0.000 0.707 142 A CB 2.100 20.925 19.000 -0.292 0.000 1.302 142 A HN 0.745 nan 8.150 nan 0.000 0.409 143 A N 0.771 123.500 122.820 -0.152 0.000 2.414 143 A HA 0.772 5.092 4.320 0.001 0.000 0.286 143 A C -0.101 177.352 177.584 -0.219 0.000 1.073 143 A CA 0.246 52.200 52.037 -0.138 0.000 0.727 143 A CB 0.663 19.664 19.000 0.002 0.000 1.215 143 A HN 1.953 nan 8.150 nan 0.000 0.430 144 T N -0.480 113.934 114.554 -0.233 0.000 2.841 144 T HA 0.885 5.236 4.350 0.001 0.000 0.276 144 T C -0.186 174.389 174.700 -0.208 0.000 1.003 144 T CA -0.802 61.199 62.100 -0.166 0.000 0.995 144 T CB 1.536 70.347 68.868 -0.094 0.000 1.260 144 T HN 1.044 nan 8.240 nan 0.000 0.581 145 R N -0.142 120.272 120.500 -0.143 0.000 2.651 145 R HA 0.688 5.028 4.340 0.001 0.000 0.278 145 R C -1.302 174.933 176.300 -0.108 0.000 1.010 145 R CA -0.223 55.790 56.100 -0.145 0.000 0.896 145 R CB 1.879 32.108 30.300 -0.119 0.000 1.211 145 R HN 1.095 nan 8.270 nan 0.000 0.456 146 S N 1.016 116.647 115.700 -0.116 0.000 2.661 146 S HA 0.807 5.277 4.470 0.001 0.000 0.285 146 S C -1.131 173.417 174.600 -0.086 0.000 1.138 146 S CA -0.541 57.604 58.200 -0.092 0.000 0.855 146 S CB 1.694 64.836 63.200 -0.098 0.000 1.136 146 S HN 0.966 nan 8.310 nan 0.000 0.484 147 S N -0.072 115.587 115.700 -0.069 0.000 2.546 147 S HA 0.481 4.951 4.470 0.001 0.000 0.272 147 S C -1.413 173.160 174.600 -0.045 0.000 1.140 147 S CA -0.768 57.396 58.200 -0.060 0.000 0.920 147 S CB 1.294 64.460 63.200 -0.056 0.000 1.083 147 S HN 0.750 nan 8.310 nan 0.000 0.476 148 E N 2.150 122.331 120.200 -0.033 0.000 2.277 148 E HA 0.519 4.869 4.350 0.001 0.000 0.274 148 E C 1.280 177.888 176.600 0.014 0.000 1.022 148 E CA -0.493 55.902 56.400 -0.008 0.000 0.853 148 E CB 1.240 30.939 29.700 -0.001 0.000 1.086 148 E HN 0.765 nan 8.360 nan 0.000 0.397 149 A N 2.744 125.583 122.820 0.033 0.000 1.948 149 A HA -0.074 4.247 4.320 0.001 0.000 0.220 149 A C 1.044 178.627 177.584 -0.002 0.000 1.177 149 A CA 1.928 53.965 52.037 -0.002 0.000 0.636 149 A CB -0.348 18.643 19.000 -0.014 0.000 0.815 149 A HN 0.715 nan 8.150 nan 0.000 0.449 150 G N -5.649 103.267 108.800 0.193 0.000 2.634 150 G HA2 0.562 4.523 3.960 0.001 0.000 0.309 150 G HA3 0.562 4.523 3.960 0.001 0.000 0.309 150 G C 0.383 175.465 174.900 0.303 0.000 1.299 150 G CA 0.388 45.636 45.100 0.247 0.000 0.798 150 G HN 1.511 nan 8.290 nan 0.000 0.490 151 G N -1.531 107.454 108.800 0.308 0.000 2.273 151 G HA2 0.166 4.127 3.960 0.001 0.000 0.162 151 G HA3 0.166 4.127 3.960 0.001 0.000 0.162 151 G C 0.110 175.166 174.900 0.260 0.000 1.006 151 G CA 0.891 46.114 45.100 0.206 0.000 0.704 151 G HN 1.413 nan 8.290 nan 0.000 0.487 152 S N -0.252 115.598 115.700 0.251 0.000 2.513 152 S HA 0.791 5.262 4.470 0.001 0.000 0.299 152 S C -0.385 174.246 174.600 0.052 0.000 1.087 152 S CA 0.250 58.589 58.200 0.232 0.000 1.012 152 S CB 1.876 65.207 63.200 0.218 0.000 1.044 152 S HN 0.784 nan 8.310 nan 0.000 0.485 153 S N 1.317 116.886 115.700 -0.219 0.000 2.482 153 S HA 0.400 4.871 4.470 0.001 0.000 0.303 153 S C 1.165 175.279 174.600 -0.809 0.000 1.091 153 S CA -0.376 57.384 58.200 -0.734 0.000 1.057 153 S CB 1.218 63.555 63.200 -1.438 0.000 1.031 153 S HN 0.816 nan 8.310 nan 0.000 0.485 154 S N 3.330 118.454 115.700 -0.960 0.000 2.447 154 S HA 0.119 4.590 4.470 0.001 0.000 0.233 154 S C 0.347 174.608 174.600 -0.566 0.000 1.006 154 S CA 0.430 57.983 58.200 -1.078 0.000 0.957 154 S CB -0.750 62.150 63.200 -0.499 0.000 0.773 154 S HN 0.803 nan 8.310 nan 0.000 0.507 155 F N -1.164 118.555 119.950 -0.385 0.000 2.715 155 F HA 0.863 5.391 4.527 0.001 0.000 0.318 155 F C -0.696 174.993 175.800 -0.185 0.000 1.141 155 F CA -1.826 56.038 58.000 -0.227 0.000 0.950 155 F CB 0.913 39.813 39.000 -0.167 0.000 1.374 155 F HN -0.010 nan 8.300 nan 0.000 0.477 156 A N 1.765 124.716 122.820 0.218 0.000 2.310 156 A HA 0.596 4.916 4.320 0.001 0.000 0.300 156 A C -0.076 177.697 177.584 0.315 0.000 1.269 156 A CA 0.085 52.209 52.037 0.146 0.000 0.909 156 A CB -0.216 18.862 19.000 0.130 0.000 1.144 156 A HN 0.929 nan 8.150 nan 0.000 0.540 157 S N 1.461 117.253 115.700 0.153 0.000 2.759 157 S HA 0.515 4.985 4.470 0.001 0.000 0.310 157 S C 0.499 175.243 174.600 0.241 0.000 1.123 157 S CA -0.688 57.675 58.200 0.272 0.000 0.959 157 S CB 1.067 64.376 63.200 0.183 0.000 1.172 157 S HN 0.680 nan 8.310 nan 0.000 0.539 158 N N 1.002 119.821 118.700 0.199 0.000 2.143 158 N HA 0.167 4.907 4.740 0.001 0.000 0.222 158 N C -0.801 174.775 175.510 0.111 0.000 1.264 158 N CA -0.007 53.119 53.050 0.128 0.000 0.897 158 N CB 0.174 38.706 38.487 0.075 0.000 1.092 158 N HN 0.657 nan 8.380 nan 0.000 0.516 159 N N 1.492 120.294 118.700 0.170 0.000 2.426 159 N HA 0.181 4.921 4.740 0.001 0.000 0.257 159 N C 1.087 176.750 175.510 0.255 0.000 1.002 159 N CA -0.148 52.971 53.050 0.116 0.000 0.942 159 N CB 1.146 39.694 38.487 0.101 0.000 1.112 159 N HN 0.038 nan 8.380 nan 0.000 0.499 160 I N 4.198 124.859 120.570 0.152 0.000 2.454 160 I HA -0.261 3.909 4.170 0.001 0.000 0.254 160 I C 0.864 177.272 176.117 0.484 0.000 1.156 160 I CA 0.987 62.428 61.300 0.235 0.000 1.433 160 I CB -0.027 38.027 38.000 0.090 0.000 1.082 160 I HN 0.681 nan 8.210 nan 0.000 0.432 161 Y N 0.317 120.744 120.300 0.211 0.000 2.651 161 Y HA -0.188 4.362 4.550 0.001 0.000 0.296 161 Y C 2.025 178.035 175.900 0.184 0.000 1.150 161 Y CA 0.447 58.672 58.100 0.208 0.000 1.348 161 Y CB -1.035 37.542 38.460 0.194 0.000 0.983 161 Y HN 0.275 nan 8.280 nan 0.000 0.555 162 D N -1.738 118.860 120.400 0.329 0.000 2.333 162 D HA -0.062 4.579 4.640 0.001 0.000 0.208 162 D C -0.172 175.981 176.300 -0.246 0.000 0.984 162 D CA 0.447 54.456 54.000 0.014 0.000 0.873 162 D CB -0.122 40.582 40.800 -0.160 0.000 0.935 162 D HN 0.216 nan 8.370 nan 0.000 0.521 163 Y N 0.713 121.033 120.300 0.033 0.000 2.636 163 Y HA 0.154 4.704 4.550 0.001 0.000 0.334 163 Y C 1.345 177.369 175.900 0.207 0.000 1.286 163 Y CA -0.115 58.011 58.100 0.042 0.000 1.688 163 Y CB 0.058 38.523 38.460 0.010 0.000 1.662 163 Y HN -0.167 nan 8.280 nan 0.000 0.465 164 T N -3.734 110.938 114.554 0.197 0.000 3.040 164 T HA 0.176 4.526 4.350 0.001 0.000 0.266 164 T C 0.252 174.994 174.700 0.070 0.000 1.005 164 T CA -0.491 61.737 62.100 0.214 0.000 0.906 164 T CB -0.017 68.885 68.868 0.055 0.000 1.082 164 T HN 0.223 nan 8.240 nan 0.000 0.531 165 N N 3.149 121.904 118.700 0.093 0.000 2.497 165 N HA 0.129 4.870 4.740 0.001 0.000 0.271 165 N C -0.093 175.456 175.510 0.066 0.000 1.142 165 N CA -0.128 52.971 53.050 0.080 0.000 0.965 165 N CB 1.310 39.906 38.487 0.182 0.000 1.077 165 N HN 0.558 nan 8.380 nan 0.000 0.462 166 E N 0.786 120.990 120.200 0.005 0.000 2.502 166 E HA -0.083 4.268 4.350 0.001 0.000 0.261 166 E C -0.498 176.095 176.600 -0.012 0.000 0.974 166 E CA 0.497 56.890 56.400 -0.012 0.000 0.936 166 E CB 0.519 30.192 29.700 -0.044 0.000 0.926 166 E HN 0.431 nan 8.360 nan 0.000 0.459 167 T N 2.537 117.089 114.554 -0.004 0.000 2.840 167 T HA 0.581 4.932 4.350 0.001 0.000 0.287 167 T C -0.824 173.850 174.700 -0.044 0.000 0.991 167 T CA -0.421 61.669 62.100 -0.018 0.000 0.964 167 T CB 1.067 69.948 68.868 0.022 0.000 0.954 167 T HN 0.502 nan 8.240 nan 0.000 0.438 168 A N 4.958 127.740 122.820 -0.065 0.000 2.354 168 A HA 0.630 4.950 4.320 0.001 0.000 0.281 168 A C 0.062 177.591 177.584 -0.091 0.000 1.174 168 A CA -0.543 51.447 52.037 -0.078 0.000 0.828 168 A CB -0.177 18.773 19.000 -0.083 0.000 1.099 168 A HN 0.877 nan 8.150 nan 0.000 0.516 169 N N 1.481 120.114 118.700 -0.112 0.000 2.456 169 N HA 0.551 5.291 4.740 0.001 0.000 0.296 169 N C -1.293 174.094 175.510 -0.206 0.000 1.102 169 N CA -0.426 52.533 53.050 -0.152 0.000 0.924 169 N CB 1.328 39.721 38.487 -0.157 0.000 1.186 169 N HN 0.552 nan 8.380 nan 0.000 0.492 170 D N 0.031 120.259 120.400 -0.287 0.000 2.350 170 D HA 0.494 5.134 4.640 0.001 0.000 0.245 170 D C -0.771 175.119 176.300 -0.684 0.000 1.036 170 D CA -0.316 53.402 54.000 -0.470 0.000 0.848 170 D CB 2.043 42.541 40.800 -0.503 0.000 1.307 170 D HN 0.021 nan 8.370 nan 0.000 0.469 171 V N 1.842 121.295 119.914 -0.767 0.000 2.604 171 V HA 0.484 4.604 4.120 0.001 0.000 0.305 171 V C -0.909 174.717 176.094 -0.779 0.000 1.043 171 V CA -0.784 61.124 62.300 -0.653 0.000 0.888 171 V CB 1.436 33.060 31.823 -0.331 0.000 0.995 171 V HN 0.338 nan 8.190 nan 0.000 0.429 172 F N 2.614 122.530 119.950 -0.056 0.000 2.427 172 F HA 0.482 5.010 4.527 0.001 0.000 0.348 172 F C 0.140 175.969 175.800 0.048 0.000 1.125 172 F CA -0.672 57.331 58.000 0.003 0.000 0.989 172 F CB 1.383 40.409 39.000 0.045 0.000 1.165 172 F HN 0.468 nan 8.300 nan 0.000 0.442 173 D N 2.597 123.125 120.400 0.215 0.000 2.198 173 D HA 0.640 5.280 4.640 0.001 0.000 0.247 173 D C -1.468 174.986 176.300 0.257 0.000 1.010 173 D CA -0.309 53.829 54.000 0.231 0.000 0.880 173 D CB 2.535 43.447 40.800 0.187 0.000 1.209 173 D HN 0.338 nan 8.370 nan 0.000 0.451 174 V N 3.853 123.947 119.914 0.300 0.000 2.612 174 V HA 0.423 4.544 4.120 0.001 0.000 0.301 174 V C -0.480 175.809 176.094 0.325 0.000 1.059 174 V CA -0.670 61.798 62.300 0.280 0.000 0.886 174 V CB 1.926 33.903 31.823 0.258 0.000 1.007 174 V HN 0.522 nan 8.190 nan 0.000 0.426 175 R N 3.674 124.349 120.500 0.292 0.000 2.750 175 R HA 0.784 5.124 4.340 0.001 0.000 0.281 175 R C -1.574 174.859 176.300 0.222 0.000 0.972 175 R CA -0.817 55.469 56.100 0.310 0.000 0.912 175 R CB 2.313 32.779 30.300 0.277 0.000 1.187 175 R HN 0.460 nan 8.270 nan 0.000 0.464 176 L N 1.944 123.302 121.223 0.226 0.000 2.372 176 L HA 0.753 5.093 4.340 0.001 0.000 0.273 176 L C -1.170 175.798 176.870 0.164 0.000 0.989 176 L CA -0.239 54.700 54.840 0.163 0.000 0.841 176 L CB 1.278 43.454 42.059 0.194 0.000 1.225 176 L HN 0.848 nan 8.230 nan 0.000 0.414 177 A N 2.948 125.829 122.820 0.102 0.000 2.389 177 A HA 0.708 5.029 4.320 0.001 0.000 0.293 177 A C 0.047 177.662 177.584 0.052 0.000 1.186 177 A CA -0.262 51.833 52.037 0.097 0.000 0.828 177 A CB 1.050 20.096 19.000 0.076 0.000 1.369 177 A HN 0.694 nan 8.150 nan 0.000 0.446 178 Q N -1.518 118.309 119.800 0.044 0.000 2.480 178 Q HA -0.188 4.152 4.340 0.001 0.000 0.265 178 Q C -0.664 175.366 176.000 0.050 0.000 1.072 178 Q CA 1.064 56.880 55.803 0.021 0.000 1.018 178 Q CB -1.518 27.212 28.738 -0.014 0.000 1.433 178 Q HN 0.692 nan 8.270 nan 0.000 0.513 179 M N 0.720 120.378 119.600 0.097 0.000 2.162 179 M HA 0.097 4.577 4.480 0.001 0.000 0.356 179 M C 0.235 176.605 176.300 0.116 0.000 1.303 179 M CA 0.369 55.756 55.300 0.145 0.000 1.116 179 M CB 0.676 33.403 32.600 0.211 0.000 1.632 179 M HN -0.052 nan 8.290 nan 0.000 0.469 180 E N 3.224 123.487 120.200 0.104 0.000 2.148 180 E HA 0.077 4.427 4.350 0.001 0.000 0.308 180 E C 0.883 177.543 176.600 0.099 0.000 1.278 180 E CA -0.072 56.378 56.400 0.083 0.000 1.368 180 E CB -0.328 29.410 29.700 0.063 0.000 1.229 180 E HN 0.554 nan 8.360 nan 0.000 0.494 181 I N 1.362 122.008 120.570 0.127 0.000 2.290 181 I HA -0.281 3.889 4.170 0.001 0.000 0.253 181 I C 0.887 177.073 176.117 0.115 0.000 1.112 181 I CA 1.566 62.945 61.300 0.131 0.000 1.377 181 I CB -1.045 37.064 38.000 0.182 0.000 1.060 181 I HN 0.505 nan 8.210 nan 0.000 0.428 182 N N -0.020 118.756 118.700 0.126 0.000 3.106 182 N HA 0.252 4.992 4.740 0.001 0.000 0.253 182 N C -3.168 172.393 175.510 0.084 0.000 1.506 182 N CA -1.136 51.975 53.050 0.103 0.000 0.876 182 N CB 1.245 39.807 38.487 0.126 0.000 1.452 182 N HN -0.246 nan 8.380 nan 0.000 0.542 183 P HA 0.175 nan 4.420 nan 0.000 0.276 183 P C 0.717 178.053 177.300 0.059 0.000 1.264 183 P CA 0.977 64.109 63.100 0.054 0.000 0.769 183 P CB 0.136 31.863 31.700 0.044 0.000 0.840 184 G N 2.499 111.326 108.800 0.045 0.000 2.176 184 G HA2 -0.148 3.812 3.960 0.001 0.000 0.253 184 G HA3 -0.148 3.812 3.960 0.001 0.000 0.253 184 G C 0.368 175.279 174.900 0.019 0.000 0.979 184 G CA -0.178 44.945 45.100 0.039 0.000 0.641 184 G HN 0.906 nan 8.290 nan 0.000 0.530 185 G N -0.309 108.505 108.800 0.024 0.000 2.461 185 G HA2 0.768 4.728 3.960 0.001 0.000 0.323 185 G HA3 0.768 4.728 3.960 0.001 0.000 0.323 185 G C -0.308 174.542 174.900 -0.085 0.000 1.229 185 G CA 0.572 45.622 45.100 -0.082 0.000 0.941 185 G HN 0.817 nan 8.290 nan 0.000 0.477 186 T N -0.302 114.122 114.554 -0.216 0.000 2.930 186 T HA 0.708 5.058 4.350 0.001 0.000 0.290 186 T C -0.951 173.735 174.700 -0.024 0.000 1.052 186 T CA -0.699 61.362 62.100 -0.064 0.000 1.017 186 T CB 2.122 70.958 68.868 -0.053 0.000 1.137 186 T HN 0.553 nan 8.240 nan 0.000 0.511 187 L N 0.925 122.211 121.223 0.104 0.000 2.436 187 L HA 0.665 5.005 4.340 0.001 0.000 0.268 187 L C -0.954 176.027 176.870 0.186 0.000 0.974 187 L CA -0.432 54.521 54.840 0.188 0.000 0.826 187 L CB 2.018 44.213 42.059 0.228 0.000 1.291 187 L HN 0.857 nan 8.230 nan 0.000 0.406 188 E N 3.860 124.194 120.200 0.223 0.000 2.222 188 E HA 0.626 4.976 4.350 0.001 0.000 0.267 188 E C -1.888 174.872 176.600 0.266 0.000 0.884 188 E CA -0.751 55.805 56.400 0.261 0.000 0.764 188 E CB 1.550 31.454 29.700 0.341 0.000 1.169 188 E HN 0.534 nan 8.360 nan 0.000 0.413 189 L N 2.757 124.141 121.223 0.268 0.000 2.386 189 L HA 0.723 5.063 4.340 0.001 0.000 0.271 189 L C -0.006 177.047 176.870 0.306 0.000 0.993 189 L CA -0.379 54.598 54.840 0.228 0.000 0.819 189 L CB 1.830 44.009 42.059 0.201 0.000 1.294 189 L HN 0.661 nan 8.230 nan 0.000 0.414 190 G N 1.708 110.653 108.800 0.242 0.000 2.619 190 G HA2 0.710 4.671 3.960 0.001 0.000 0.296 190 G HA3 0.710 4.671 3.960 0.001 0.000 0.296 190 G C -1.940 173.142 174.900 0.303 0.000 1.334 190 G CA -0.518 44.819 45.100 0.395 0.000 0.934 190 G HN 0.300 nan 8.290 nan 0.000 0.476 191 V N 1.334 121.470 119.914 0.369 0.000 2.623 191 V HA 0.441 4.562 4.120 0.001 0.000 0.304 191 V C -1.391 174.878 176.094 0.291 0.000 1.054 191 V CA -0.878 61.642 62.300 0.366 0.000 0.882 191 V CB 2.059 34.188 31.823 0.511 0.000 1.002 191 V HN 0.725 nan 8.190 nan 0.000 0.424 192 D N 3.096 123.578 120.400 0.136 0.000 2.375 192 D HA 0.383 5.023 4.640 0.001 0.000 0.247 192 D C -1.462 174.745 176.300 -0.155 0.000 1.061 192 D CA -0.186 53.848 54.000 0.057 0.000 0.834 192 D CB 2.664 43.493 40.800 0.049 0.000 1.247 192 D HN 0.521 nan 8.370 nan 0.000 0.489 193 Y N 1.182 121.279 120.300 -0.338 0.000 2.332 193 Y HA 0.505 5.055 4.550 0.001 0.000 0.326 193 Y C -0.412 175.276 175.900 -0.354 0.000 0.978 193 Y CA -0.797 56.879 58.100 -0.706 0.000 1.205 193 Y CB 1.423 39.395 38.460 -0.814 0.000 1.131 193 Y HN 0.366 nan 8.280 nan 0.000 0.462 194 G N 5.943 114.150 108.800 -0.989 0.000 2.420 194 G HA2 0.684 4.644 3.960 0.001 0.000 0.331 194 G HA3 0.684 4.644 3.960 0.001 0.000 0.331 194 G C -1.548 172.829 174.900 -0.871 0.000 1.168 194 G CA -1.228 43.414 45.100 -0.765 0.000 0.936 194 G HN 0.829 nan 8.290 nan 0.000 0.479 195 R N 0.296 120.459 120.500 -0.561 0.000 2.626 195 R HA 0.736 5.077 4.340 0.001 0.000 0.274 195 R C -0.527 175.661 176.300 -0.187 0.000 1.031 195 R CA -0.882 55.009 56.100 -0.349 0.000 0.898 195 R CB 1.577 31.752 30.300 -0.210 0.000 1.222 195 R HN 0.684 nan 8.270 nan 0.000 0.455 196 A N 2.133 124.882 122.820 -0.118 0.000 2.450 196 A HA 0.203 4.523 4.320 0.001 0.000 0.255 196 A C -0.519 177.039 177.584 -0.044 0.000 1.096 196 A CA -0.408 51.581 52.037 -0.079 0.000 0.778 196 A CB 0.168 19.137 19.000 -0.051 0.000 1.031 196 A HN 0.723 nan 8.150 nan 0.000 0.494 197 N N 2.846 121.519 118.700 -0.046 0.000 2.609 197 N HA 0.390 5.130 4.740 0.001 0.000 0.234 197 N C -0.971 174.519 175.510 -0.033 0.000 1.001 197 N CA -0.231 52.804 53.050 -0.024 0.000 0.926 197 N CB 0.039 38.508 38.487 -0.030 0.000 1.130 197 N HN 0.555 nan 8.380 nan 0.000 0.510 198 L N 2.399 123.615 121.223 -0.012 0.000 2.371 198 L HA 0.397 4.737 4.340 0.001 0.000 0.272 198 L C 1.421 178.255 176.870 -0.061 0.000 1.124 198 L CA -0.596 54.232 54.840 -0.020 0.000 0.816 198 L CB 0.745 42.832 42.059 0.048 0.000 1.129 198 L HN 0.302 nan 8.230 nan 0.000 0.448 199 R N 0.716 121.100 120.500 -0.193 0.000 2.774 199 R HA 0.013 4.353 4.340 0.001 0.000 0.269 199 R C -0.348 175.923 176.300 -0.049 0.000 1.068 199 R CA -0.576 55.371 56.100 -0.254 0.000 1.180 199 R CB 0.320 30.204 30.300 -0.694 0.000 1.077 199 R HN 0.510 nan 8.270 nan 0.000 0.513 200 D N 1.386 121.788 120.400 0.004 0.000 2.487 200 D HA -0.065 4.575 4.640 0.001 0.000 0.243 200 D C -0.085 176.349 176.300 0.224 0.000 1.154 200 D CA 0.840 54.894 54.000 0.090 0.000 0.876 200 D CB 0.284 41.123 40.800 0.064 0.000 1.161 200 D HN 0.466 nan 8.370 nan 0.000 0.478 201 N N 1.480 120.298 118.700 0.197 0.000 2.925 201 N HA -0.243 4.497 4.740 0.001 0.000 0.244 201 N C -0.966 174.664 175.510 0.199 0.000 1.000 201 N CA 0.643 53.800 53.050 0.179 0.000 0.895 201 N CB -1.635 36.928 38.487 0.127 0.000 1.119 201 N HN 0.370 nan 8.380 nan 0.000 0.569 202 Y N 0.690 120.987 120.300 -0.005 0.000 2.403 202 Y HA 0.612 5.162 4.550 0.001 0.000 0.323 202 Y C 1.247 177.144 175.900 -0.005 0.000 1.226 202 Y CA -0.291 57.793 58.100 -0.027 0.000 1.235 202 Y CB 1.028 39.469 38.460 -0.031 0.000 1.248 202 Y HN -0.182 nan 8.280 nan 0.000 0.489 203 R N 1.076 121.641 120.500 0.108 0.000 2.795 203 R HA 0.631 4.971 4.340 0.001 0.000 0.275 203 R C -1.438 175.000 176.300 0.231 0.000 0.981 203 R CA -0.948 55.230 56.100 0.130 0.000 0.917 203 R CB 2.168 32.524 30.300 0.093 0.000 1.202 203 R HN 0.557 nan 8.270 nan 0.000 0.469 204 L N 1.202 122.541 121.223 0.193 0.000 2.358 204 L HA 0.452 4.792 4.340 0.001 0.000 0.268 204 L C 0.426 177.328 176.870 0.052 0.000 1.032 204 L CA -1.115 53.819 54.840 0.156 0.000 0.805 204 L CB 1.615 43.702 42.059 0.046 0.000 1.253 204 L HN 0.302 nan 8.230 nan 0.000 0.452 205 V N 0.548 120.283 119.914 -0.298 0.000 3.332 205 V HA -0.123 3.997 4.120 0.001 0.000 0.305 205 V C 0.127 176.094 176.094 -0.211 0.000 1.114 205 V CA 0.239 62.209 62.300 -0.550 0.000 1.194 205 V CB 0.851 32.289 31.823 -0.643 0.000 1.027 205 V HN 0.683 nan 8.190 nan 0.000 0.492 206 D N 1.758 122.058 120.400 -0.167 0.000 2.425 206 D HA 0.408 5.048 4.640 0.001 0.000 0.247 206 D C 0.930 177.180 176.300 -0.083 0.000 1.147 206 D CA 1.489 55.442 54.000 -0.078 0.000 0.879 206 D CB 0.865 41.634 40.800 -0.051 0.000 1.179 206 D HN 0.882 nan 8.370 nan 0.000 0.456 207 G N 2.319 111.088 108.800 -0.051 0.000 2.199 207 G HA2 -0.222 3.738 3.960 0.001 0.000 0.254 207 G HA3 -0.222 3.738 3.960 0.001 0.000 0.254 207 G C 0.568 175.431 174.900 -0.062 0.000 0.982 207 G CA 0.327 45.398 45.100 -0.048 0.000 0.632 207 G HN 0.922 nan 8.290 nan 0.000 0.529 208 A N 0.726 123.498 122.820 -0.080 0.000 2.565 208 A HA 0.545 4.865 4.320 0.001 0.000 0.237 208 A C 1.891 179.444 177.584 -0.052 0.000 1.053 208 A CA 1.449 53.433 52.037 -0.088 0.000 0.755 208 A CB 0.149 19.098 19.000 -0.085 0.000 0.980 208 A HN 1.801 nan 8.150 nan 0.000 0.506 209 S N 2.129 117.793 115.700 -0.060 0.000 2.382 209 S HA -0.209 4.261 4.470 0.001 0.000 0.228 209 S C 1.389 175.986 174.600 -0.006 0.000 1.027 209 S CA 1.376 59.561 58.200 -0.026 0.000 0.991 209 S CB -0.444 62.733 63.200 -0.038 0.000 0.823 209 S HN 0.926 nan 8.310 nan 0.000 0.469 210 K N 0.292 120.676 120.400 -0.026 0.000 9.188 210 K HA -0.259 4.061 4.320 0.001 0.000 0.503 210 K C -0.110 176.460 176.600 -0.049 0.000 0.367 210 K CA 2.162 58.437 56.287 -0.019 0.000 1.958 210 K CB -1.917 30.593 32.500 0.017 0.000 0.698 210 K HN 0.725 nan 8.250 nan 0.000 1.029 211 D N -0.631 119.751 120.400 -0.030 0.000 2.758 211 D HA 0.714 5.354 4.640 0.001 0.000 0.279 211 D C 0.216 176.466 176.300 -0.084 0.000 1.111 211 D CA 0.112 54.040 54.000 -0.121 0.000 1.109 211 D CB 1.534 42.291 40.800 -0.071 0.000 1.428 211 D HN 0.468 nan 8.370 nan 0.000 0.586 212 G N -2.512 106.164 108.800 -0.206 0.000 2.340 212 G HA2 0.457 4.418 3.960 0.001 0.000 0.299 212 G HA3 0.457 4.418 3.960 0.001 0.000 0.299 212 G C -2.319 172.395 174.900 -0.310 0.000 1.291 212 G CA -1.086 43.979 45.100 -0.059 0.000 0.841 212 G HN 0.338 nan 8.290 nan 0.000 0.500 213 W N -0.920 120.356 121.300 -0.039 0.000 3.138 213 W HA 0.709 5.369 4.660 0.001 0.000 0.331 213 W C -0.942 175.355 176.519 -0.370 0.000 1.166 213 W CA -0.688 56.522 57.345 -0.225 0.000 1.212 213 W CB 2.324 31.566 29.460 -0.364 0.000 1.399 213 W HN 0.496 nan 8.180 nan 0.000 0.514 214 L N 3.021 124.083 121.223 -0.268 0.000 2.362 214 L HA 0.759 5.099 4.340 0.001 0.000 0.275 214 L C -1.780 174.875 176.870 -0.357 0.000 0.998 214 L CA -0.870 53.834 54.840 -0.226 0.000 0.820 214 L CB 0.754 42.729 42.059 -0.140 0.000 1.270 214 L HN 0.257 nan 8.230 nan 0.000 0.415 215 F N 2.538 122.553 119.950 0.108 0.000 2.518 215 F HA 0.689 5.216 4.527 0.001 0.000 0.323 215 F C 0.113 175.850 175.800 -0.104 0.000 1.129 215 F CA -0.462 57.577 58.000 0.065 0.000 0.920 215 F CB 2.401 41.485 39.000 0.141 0.000 1.160 215 F HN 0.379 nan 8.300 nan 0.000 0.440 216 T N 2.277 116.772 114.554 -0.099 0.000 2.863 216 T HA 0.835 5.185 4.350 0.001 0.000 0.285 216 T C -0.932 173.669 174.700 -0.165 0.000 1.009 216 T CA -0.841 61.048 62.100 -0.351 0.000 0.989 216 T CB 1.832 69.999 68.868 -1.168 0.000 1.004 216 T HN 0.694 nan 8.240 nan 0.000 0.455 217 A N 2.460 125.231 122.820 -0.082 0.000 2.446 217 A HA 0.685 5.005 4.320 0.001 0.000 0.282 217 A C -0.675 176.967 177.584 0.097 0.000 1.102 217 A CA -0.690 51.377 52.037 0.050 0.000 0.737 217 A CB 1.036 20.087 19.000 0.085 0.000 1.212 217 A HN 0.802 nan 8.150 nan 0.000 0.434 218 E N 1.802 122.118 120.200 0.193 0.000 2.199 218 E HA 0.420 4.770 4.350 0.001 0.000 0.269 218 E C -1.345 175.451 176.600 0.326 0.000 0.899 218 E CA -0.566 55.996 56.400 0.270 0.000 0.772 218 E CB 1.148 31.078 29.700 0.383 0.000 1.155 218 E HN 0.772 nan 8.360 nan 0.000 0.408 219 H N 3.264 122.483 119.070 0.248 0.000 2.589 219 H HA 0.344 4.901 4.556 0.001 0.000 0.335 219 H C -1.446 174.010 175.328 0.214 0.000 1.019 219 H CA -0.439 55.744 56.048 0.225 0.000 1.213 219 H CB 1.378 31.284 29.762 0.239 0.000 1.472 219 H HN 0.441 nan 8.280 nan 0.000 0.508 220 T N 4.730 119.140 114.554 -0.240 0.000 2.771 220 T HA 0.166 4.516 4.350 0.001 0.000 0.281 220 T C -0.099 174.427 174.700 -0.289 0.000 0.982 220 T CA -0.707 61.315 62.100 -0.130 0.000 0.978 220 T CB 1.671 70.485 68.868 -0.090 0.000 0.930 220 T HN 0.505 nan 8.240 nan 0.000 0.447 221 Q N 1.944 121.740 119.800 -0.007 0.000 2.331 221 Q HA 0.496 4.836 4.340 0.001 0.000 0.267 221 Q C -0.444 175.638 176.000 0.136 0.000 1.006 221 Q CA -0.405 55.438 55.803 0.067 0.000 0.818 221 Q CB 1.768 30.652 28.738 0.243 0.000 1.276 221 Q HN 0.632 nan 8.270 nan 0.000 0.450 222 S N 3.065 118.824 115.700 0.098 0.000 2.481 222 S HA 0.650 5.121 4.470 0.001 0.000 0.276 222 S C -0.811 173.856 174.600 0.112 0.000 1.247 222 S CA -0.252 58.018 58.200 0.116 0.000 1.053 222 S CB -0.077 63.167 63.200 0.074 0.000 0.925 222 S HN 0.484 nan 8.310 nan 0.000 0.491 223 V N 5.855 125.843 119.914 0.123 0.000 3.120 223 V HA 0.386 4.506 4.120 0.001 0.000 0.303 223 V C 0.070 176.219 176.094 0.090 0.000 1.238 223 V CA -1.058 61.300 62.300 0.097 0.000 1.008 223 V CB 1.854 33.738 31.823 0.100 0.000 1.064 223 V HN 0.949 nan 8.190 nan 0.000 0.434 224 L N 2.946 124.212 121.223 0.072 0.000 4.061 224 L HA -0.277 4.063 4.340 0.001 0.000 0.466 224 L C 1.038 177.959 176.870 0.085 0.000 1.140 224 L CA 0.924 55.805 54.840 0.070 0.000 0.764 224 L CB -1.418 40.680 42.059 0.065 0.000 1.688 224 L HN 0.982 nan 8.230 nan 0.000 0.855 225 K N -2.502 117.950 120.400 0.087 0.000 3.129 225 K HA -0.204 4.116 4.320 0.001 0.000 0.273 225 K C 0.707 177.386 176.600 0.131 0.000 1.123 225 K CA 0.702 57.047 56.287 0.097 0.000 0.800 225 K CB -1.592 30.960 32.500 0.088 0.000 1.238 225 K HN 0.791 nan 8.250 nan 0.000 0.492 226 G N -0.030 108.856 108.800 0.142 0.000 2.827 226 G HA2 0.731 4.692 3.960 0.001 0.000 0.202 226 G HA3 0.731 4.692 3.960 0.001 0.000 0.202 226 G C -1.160 173.877 174.900 0.229 0.000 1.185 226 G CA -0.330 44.882 45.100 0.186 0.000 0.920 226 G HN 0.285 nan 8.290 nan 0.000 0.550 227 F N -1.243 118.776 119.950 0.115 0.000 2.923 227 F HA 0.797 5.325 4.527 0.000 0.000 0.323 227 F C -1.322 174.537 175.800 0.098 0.000 1.189 227 F CA -1.330 56.714 58.000 0.075 0.000 0.930 227 F CB 2.035 41.042 39.000 0.012 0.000 1.414 227 F HN 0.590 nan 8.300 nan 0.000 0.496 228 N N 1.136 119.992 118.700 0.260 0.000 2.455 228 N HA 0.260 5.000 4.740 0.001 0.000 0.285 228 N C -2.251 173.457 175.510 0.331 0.000 1.080 228 N CA -0.568 52.589 53.050 0.177 0.000 0.932 228 N CB 2.431 41.060 38.487 0.237 0.000 1.610 228 N HN 0.762 nan 8.380 nan 0.000 0.493 229 K N 2.555 123.076 120.400 0.202 0.000 2.207 229 K HA 0.411 4.731 4.320 0.001 0.000 0.255 229 K C -1.218 175.560 176.600 0.297 0.000 0.941 229 K CA -0.615 55.799 56.287 0.211 0.000 0.825 229 K CB 2.071 34.610 32.500 0.065 0.000 1.119 229 K HN 0.444 nan 8.250 nan 0.000 0.430 230 F N 2.603 122.685 119.950 0.221 0.000 2.499 230 F HA 0.329 4.856 4.527 0.000 0.000 0.333 230 F C -1.143 174.753 175.800 0.160 0.000 1.138 230 F CA -0.741 57.367 58.000 0.181 0.000 0.945 230 F CB 1.053 40.148 39.000 0.158 0.000 1.181 230 F HN 0.154 nan 8.300 nan 0.000 0.435 231 V N 5.810 125.408 119.914 -0.527 0.000 2.815 231 V HA 0.752 4.872 4.120 0.001 0.000 0.314 231 V C -0.881 174.867 176.094 -0.576 0.000 1.064 231 V CA -0.968 61.098 62.300 -0.391 0.000 0.952 231 V CB 1.930 33.575 31.823 -0.296 0.000 1.020 231 V HN 0.542 nan 8.190 nan 0.000 0.439 232 V N 3.067 122.803 119.914 -0.296 0.000 2.655 232 V HA 0.466 4.586 4.120 0.001 0.000 0.301 232 V C -0.715 175.330 176.094 -0.082 0.000 1.082 232 V CA -0.416 61.772 62.300 -0.188 0.000 0.899 232 V CB 1.760 33.536 31.823 -0.077 0.000 1.014 232 V HN 0.983 nan 8.190 nan 0.000 0.429 233 Q N 2.754 122.527 119.800 -0.044 0.000 2.413 233 Q HA 0.673 5.013 4.340 0.001 0.000 0.276 233 Q C -1.914 174.170 176.000 0.140 0.000 1.099 233 Q CA -0.894 54.911 55.803 0.004 0.000 0.814 233 Q CB 3.471 32.165 28.738 -0.073 0.000 1.379 233 Q HN 0.735 nan 8.270 nan 0.000 0.436 234 Y N 0.486 120.830 120.300 0.074 0.000 2.307 234 Y HA 0.656 5.206 4.550 0.001 0.000 0.323 234 Y C -1.740 174.272 175.900 0.186 0.000 1.100 234 Y CA -0.493 57.686 58.100 0.132 0.000 1.140 234 Y CB 0.941 39.493 38.460 0.153 0.000 1.159 234 Y HN 0.726 nan 8.280 nan 0.000 0.436 235 A N 3.459 126.049 122.820 -0.383 0.000 2.322 235 A HA 0.902 5.222 4.320 0.001 0.000 0.327 235 A C -0.861 176.532 177.584 -0.317 0.000 1.134 235 A CA -0.741 51.154 52.037 -0.237 0.000 0.831 235 A CB 1.572 20.506 19.000 -0.109 0.000 1.288 235 A HN 0.622 nan 8.150 nan 0.000 0.472 236 T N 1.105 115.634 114.554 -0.040 0.000 2.928 236 T HA 0.521 4.871 4.350 0.001 0.000 0.296 236 T C -0.490 174.292 174.700 0.136 0.000 1.000 236 T CA 0.160 62.317 62.100 0.095 0.000 0.989 236 T CB 0.865 69.906 68.868 0.289 0.000 1.005 236 T HN 0.819 nan 8.240 nan 0.000 0.442 237 D N 1.757 122.254 120.400 0.162 0.000 4.072 237 D HA -0.267 4.373 4.640 0.001 0.000 0.146 237 D C 1.780 178.135 176.300 0.093 0.000 0.777 237 D CA 2.219 56.304 54.000 0.141 0.000 1.099 237 D CB -1.459 39.416 40.800 0.125 0.000 0.497 237 D HN 0.668 nan 8.370 nan 0.000 0.483 238 S N -0.390 115.324 115.700 0.024 0.000 2.528 238 S HA -0.123 4.347 4.470 0.001 0.000 0.244 238 S C 1.594 176.174 174.600 -0.033 0.000 0.982 238 S CA 1.350 59.532 58.200 -0.030 0.000 0.953 238 S CB -0.118 63.032 63.200 -0.085 0.000 0.754 238 S HN 0.379 nan 8.310 nan 0.000 0.529 239 M N 1.942 121.533 119.600 -0.016 0.000 2.428 239 M HA 0.119 4.599 4.480 0.001 0.000 0.239 239 M C 1.986 178.304 176.300 0.030 0.000 1.121 239 M CA 1.083 56.365 55.300 -0.029 0.000 1.019 239 M CB -1.040 31.517 32.600 -0.070 0.000 1.485 239 M HN 0.672 nan 8.290 nan 0.000 0.484 240 T N -1.754 112.867 114.554 0.110 0.000 2.942 240 T HA -0.027 4.323 4.350 0.001 0.000 0.265 240 T C 1.977 176.829 174.700 0.253 0.000 1.062 240 T CA 1.363 63.561 62.100 0.164 0.000 1.139 240 T CB -0.370 68.671 68.868 0.288 0.000 0.883 240 T HN 0.367 nan 8.240 nan 0.000 0.468 241 S N 1.689 117.580 115.700 0.318 0.000 2.338 241 S HA -0.158 4.312 4.470 0.001 0.000 0.218 241 S C 2.225 176.920 174.600 0.158 0.000 1.032 241 S CA 0.818 59.212 58.200 0.323 0.000 0.999 241 S CB -0.784 62.520 63.200 0.174 0.000 0.905 241 S HN 0.439 nan 8.310 nan 0.000 0.439 242 Q N 1.715 121.561 119.800 0.075 0.000 2.046 242 Q HA 0.015 4.356 4.340 0.001 0.000 0.200 242 Q C 1.459 177.486 176.000 0.043 0.000 0.975 242 Q CA 1.267 57.091 55.803 0.034 0.000 0.836 242 Q CB -0.831 27.901 28.738 -0.009 0.000 0.896 242 Q HN 0.829 nan 8.270 nan 0.000 0.428 243 G N 1.353 110.177 108.800 0.040 0.000 2.246 243 G HA2 -0.272 3.689 3.960 0.001 0.000 0.273 243 G HA3 -0.272 3.689 3.960 0.001 0.000 0.273 243 G C 0.323 175.242 174.900 0.032 0.000 1.055 243 G CA 0.893 46.017 45.100 0.040 0.000 0.851 243 G HN 0.452 nan 8.290 nan 0.000 0.500 244 K N -1.535 118.875 120.400 0.016 0.000 2.585 244 K HA 0.440 4.760 4.320 0.001 0.000 0.210 244 K C 1.439 178.097 176.600 0.097 0.000 1.294 244 K CA 0.241 56.548 56.287 0.035 0.000 1.025 244 K CB 1.437 33.925 32.500 -0.020 0.000 1.076 244 K HN 1.220 nan 8.250 nan 0.000 0.613 245 G N 1.372 110.201 108.800 0.048 0.000 2.260 245 G HA2 -0.144 3.816 3.960 0.001 0.000 0.179 245 G HA3 -0.144 3.816 3.960 0.001 0.000 0.179 245 G C -0.183 174.706 174.900 -0.019 0.000 1.002 245 G CA -0.595 44.546 45.100 0.068 0.000 0.677 245 G HN 0.038 nan 8.290 nan 0.000 0.486 246 L N 1.745 122.942 121.223 -0.043 0.000 2.322 246 L HA 0.713 5.053 4.340 0.001 0.000 0.279 246 L C 0.565 177.375 176.870 -0.101 0.000 1.036 246 L CA -0.639 54.151 54.840 -0.085 0.000 0.807 246 L CB 1.799 43.811 42.059 -0.079 0.000 1.226 246 L HN 0.181 nan 8.230 nan 0.000 0.433 247 S N 2.028 117.643 115.700 -0.142 0.000 2.578 247 S HA 0.374 4.844 4.470 0.001 0.000 0.283 247 S C -0.479 174.051 174.600 -0.116 0.000 1.195 247 S CA -0.491 57.619 58.200 -0.149 0.000 1.050 247 S CB 0.831 63.897 63.200 -0.224 0.000 1.012 247 S HN 0.633 nan 8.310 nan 0.000 0.511 248 Q N 2.976 122.718 119.800 -0.098 0.000 3.300 248 Q HA 0.276 4.616 4.340 0.001 0.000 0.271 248 Q C 0.785 176.730 176.000 -0.091 0.000 0.926 248 Q CA -0.460 55.292 55.803 -0.085 0.000 0.788 248 Q CB 0.954 29.650 28.738 -0.070 0.000 1.385 248 Q HN 0.892 nan 8.270 nan 0.000 0.424 249 G N 0.437 109.181 108.800 -0.093 0.000 2.744 249 G HA2 -0.179 3.782 3.960 0.001 0.000 0.211 249 G HA3 -0.179 3.782 3.960 0.001 0.000 0.211 249 G C 1.389 176.245 174.900 -0.073 0.000 1.143 249 G CA 0.908 45.958 45.100 -0.083 0.000 0.788 249 G HN 0.522 nan 8.290 nan 0.000 0.534 250 S N -0.519 115.137 115.700 -0.072 0.000 2.406 250 S HA 0.296 4.766 4.470 0.001 0.000 0.224 250 S C 2.113 176.640 174.600 -0.123 0.000 1.030 250 S CA 1.265 59.424 58.200 -0.070 0.000 0.958 250 S CB -0.281 62.901 63.200 -0.030 0.000 0.811 250 S HN 1.417 nan 8.310 nan 0.000 0.489 251 G N 0.277 108.986 108.800 -0.151 0.000 2.184 251 G HA2 -0.222 3.739 3.960 0.001 0.000 0.264 251 G HA3 -0.222 3.739 3.960 0.001 0.000 0.264 251 G C 0.057 174.806 174.900 -0.252 0.000 0.975 251 G CA 0.251 45.226 45.100 -0.207 0.000 0.642 251 G HN 0.802 nan 8.290 nan 0.000 0.536 252 V N 0.665 120.423 119.914 -0.260 0.000 2.472 252 V HA 0.845 4.966 4.120 0.001 0.000 0.290 252 V C 0.598 176.385 176.094 -0.513 0.000 1.037 252 V CA 0.046 62.111 62.300 -0.393 0.000 0.908 252 V CB 1.516 33.130 31.823 -0.349 0.000 0.985 252 V HN 1.127 nan 8.190 nan 0.000 0.454 253 A N 4.216 126.554 122.820 -0.803 0.000 2.387 253 A HA 0.985 5.305 4.320 0.001 0.000 0.303 253 A C -1.413 175.601 177.584 -0.950 0.000 1.145 253 A CA -0.506 51.050 52.037 -0.800 0.000 0.801 253 A CB 1.437 19.799 19.000 -1.064 0.000 1.342 253 A HN 0.598 nan 8.150 nan 0.000 0.440 254 F N 0.641 120.475 119.950 -0.193 0.000 2.556 254 F HA 0.389 4.916 4.527 0.001 0.000 0.314 254 F C 0.195 176.150 175.800 0.259 0.000 1.106 254 F CA -0.633 57.398 58.000 0.051 0.000 0.911 254 F CB 2.008 41.007 39.000 -0.002 0.000 1.190 254 F HN 0.746 nan 8.300 nan 0.000 0.448 255 D N 0.354 121.067 120.400 0.521 0.000 2.414 255 D HA 0.055 4.695 4.640 0.001 0.000 0.259 255 D C 0.282 176.735 176.300 0.255 0.000 1.269 255 D CA -0.312 53.924 54.000 0.394 0.000 1.028 255 D CB 0.328 41.139 40.800 0.020 0.000 1.093 255 D HN 0.558 nan 8.370 nan 0.000 0.545 256 N N -1.202 117.612 118.700 0.190 0.000 2.512 256 N HA -0.074 4.666 4.740 0.001 0.000 0.183 256 N C 0.362 175.927 175.510 0.091 0.000 1.073 256 N CA 0.443 53.565 53.050 0.119 0.000 0.911 256 N CB 0.097 38.642 38.487 0.096 0.000 0.964 256 N HN 0.445 nan 8.380 nan 0.000 0.447 257 E N 0.455 120.735 120.200 0.132 0.000 2.394 257 E HA 0.084 4.434 4.350 0.001 0.000 0.191 257 E C -0.220 176.355 176.600 -0.042 0.000 1.044 257 E CA -0.048 56.422 56.400 0.117 0.000 0.939 257 E CB 0.385 30.261 29.700 0.293 0.000 1.089 257 E HN 0.050 nan 8.360 nan 0.000 0.456 258 K N -0.418 119.971 120.400 -0.019 0.000 3.209 258 K HA -0.184 4.136 4.320 0.001 0.000 0.289 258 K C -0.810 175.722 176.600 -0.112 0.000 1.191 258 K CA 0.761 56.986 56.287 -0.104 0.000 0.851 258 K CB -2.044 30.314 32.500 -0.236 0.000 1.242 258 K HN 0.168 nan 8.250 nan 0.000 0.480 259 F N 1.019 120.987 119.950 0.029 0.000 2.411 259 F HA 0.419 4.947 4.527 0.001 0.000 0.350 259 F C 1.272 177.066 175.800 -0.009 0.000 1.114 259 F CA -0.323 57.580 58.000 -0.163 0.000 1.135 259 F CB 0.974 39.777 39.000 -0.329 0.000 1.120 259 F HN 0.073 nan 8.300 nan 0.000 0.495 260 A N 4.463 127.307 122.820 0.040 0.000 2.407 260 A HA 0.482 4.802 4.320 0.001 0.000 0.248 260 A C -1.229 176.398 177.584 0.072 0.000 1.082 260 A CA -0.104 51.772 52.037 -0.268 0.000 0.785 260 A CB -0.106 18.807 19.000 -0.146 0.000 1.020 260 A HN 0.809 nan 8.150 nan 0.000 0.489 261 Y N 0.320 120.501 120.300 -0.198 0.000 2.482 261 Y HA 0.517 5.068 4.550 0.001 0.000 0.334 261 Y C -0.755 175.084 175.900 -0.102 0.000 1.091 261 Y CA -1.547 56.529 58.100 -0.040 0.000 1.027 261 Y CB 1.062 39.568 38.460 0.077 0.000 1.306 261 Y HN 0.532 nan 8.280 nan 0.000 0.446 262 N N 4.075 122.827 118.700 0.087 0.000 2.399 262 N HA 0.173 4.914 4.740 0.001 0.000 0.259 262 N C -0.473 175.008 175.510 -0.049 0.000 1.160 262 N CA -0.196 52.818 53.050 -0.059 0.000 0.946 262 N CB 0.445 38.895 38.487 -0.062 0.000 1.156 262 N HN 0.854 nan 8.380 nan 0.000 0.489 263 I N 0.348 120.808 120.570 -0.184 0.000 3.207 263 I HA 0.355 4.525 4.170 0.001 0.000 0.343 263 I C 0.306 176.206 176.117 -0.362 0.000 1.378 263 I CA -1.006 60.163 61.300 -0.217 0.000 1.004 263 I CB -0.388 37.479 38.000 -0.222 0.000 1.836 263 I HN 0.110 nan 8.210 nan 0.000 0.513 264 N N 3.495 122.000 118.700 -0.325 0.000 2.293 264 N HA -0.108 4.632 4.740 0.001 0.000 0.253 264 N C 0.501 175.620 175.510 -0.651 0.000 1.248 264 N CA 0.655 53.485 53.050 -0.366 0.000 0.845 264 N CB 0.365 38.700 38.487 -0.252 0.000 1.073 264 N HN 0.789 nan 8.380 nan 0.000 0.464 265 N N 0.937 119.295 118.700 -0.571 0.000 2.234 265 N HA 0.041 4.781 4.740 0.001 0.000 0.227 265 N C -0.789 174.587 175.510 -0.224 0.000 1.151 265 N CA -0.564 52.036 53.050 -0.749 0.000 0.865 265 N CB 0.187 38.466 38.487 -0.348 0.000 1.066 265 N HN 0.307 nan 8.380 nan 0.000 0.515 266 N N 1.476 120.092 118.700 -0.141 0.000 2.454 266 N HA 0.199 4.939 4.740 0.001 0.000 0.260 266 N C 0.657 176.298 175.510 0.217 0.000 1.218 266 N CA 1.142 54.225 53.050 0.054 0.000 0.904 266 N CB 1.490 39.996 38.487 0.031 0.000 1.065 266 N HN 0.560 nan 8.380 nan 0.000 0.462 267 G N 0.649 109.614 108.800 0.277 0.000 2.403 267 G HA2 0.051 4.011 3.960 0.001 0.000 0.223 267 G HA3 0.051 4.011 3.960 0.001 0.000 0.223 267 G C -1.647 173.385 174.900 0.221 0.000 1.287 267 G CA -0.661 44.610 45.100 0.285 0.000 0.982 267 G HN 0.848 nan 8.290 nan 0.000 0.471 268 H N -1.355 117.749 119.070 0.058 0.000 2.967 268 H HA 0.724 5.281 4.556 0.001 0.000 0.318 268 H C -1.383 173.823 175.328 -0.202 0.000 1.375 268 H CA -0.734 55.254 56.048 -0.100 0.000 1.132 268 H CB 1.521 31.234 29.762 -0.082 0.000 1.848 268 H HN 0.915 nan 8.280 nan 0.000 0.524 269 M N 2.344 121.903 119.600 -0.069 0.000 2.457 269 M HA 0.488 4.968 4.480 0.001 0.000 0.300 269 M C -2.171 174.135 176.300 0.011 0.000 1.141 269 M CA -1.191 54.063 55.300 -0.078 0.000 0.901 269 M CB 2.717 35.238 32.600 -0.132 0.000 1.687 269 M HN 0.563 nan 8.290 nan 0.000 0.449 270 L N 4.538 125.813 121.223 0.087 0.000 2.406 270 L HA 0.640 4.980 4.340 0.001 0.000 0.272 270 L C -1.581 175.297 176.870 0.014 0.000 0.980 270 L CA -0.135 54.796 54.840 0.151 0.000 0.831 270 L CB 1.727 43.938 42.059 0.253 0.000 1.253 270 L HN 0.864 nan 8.230 nan 0.000 0.406 271 R N 5.805 126.305 120.500 0.001 0.000 2.513 271 R HA 0.706 5.046 4.340 0.001 0.000 0.301 271 R C -1.725 174.520 176.300 -0.091 0.000 0.968 271 R CA -0.592 55.460 56.100 -0.080 0.000 0.872 271 R CB 1.290 31.556 30.300 -0.057 0.000 1.177 271 R HN 0.789 nan 8.270 nan 0.000 0.444 272 I N 6.150 126.654 120.570 -0.111 0.000 2.439 272 I HA 0.348 4.519 4.170 0.001 0.000 0.283 272 I C -0.780 175.209 176.117 -0.212 0.000 1.023 272 I CA -0.653 60.549 61.300 -0.164 0.000 1.100 272 I CB 1.870 39.855 38.000 -0.026 0.000 1.238 272 I HN 0.430 nan 8.210 nan 0.000 0.445 273 L N 6.058 127.075 121.223 -0.344 0.000 2.381 273 L HA 0.622 4.962 4.340 0.001 0.000 0.268 273 L C -1.529 175.246 176.870 -0.159 0.000 0.997 273 L CA -0.336 54.357 54.840 -0.244 0.000 0.818 273 L CB 2.341 44.194 42.059 -0.343 0.000 1.310 273 L HN 0.592 nan 8.230 nan 0.000 0.416 274 D N 2.517 122.974 120.400 0.095 0.000 2.936 274 D HA 0.387 5.028 4.640 0.001 0.000 0.238 274 D C -1.626 174.897 176.300 0.372 0.000 1.248 274 D CA -0.171 54.006 54.000 0.295 0.000 0.903 274 D CB 1.610 42.679 40.800 0.448 0.000 1.544 274 D HN 0.778 nan 8.370 nan 0.000 0.543 275 H N 0.444 119.611 119.070 0.160 0.000 3.008 275 H HA 0.810 5.366 4.556 0.001 0.000 0.354 275 H C -0.554 174.627 175.328 -0.244 0.000 1.252 275 H CA -0.909 55.114 56.048 -0.041 0.000 1.117 275 H CB 2.096 31.871 29.762 0.022 0.000 1.857 275 H HN 0.522 nan 8.280 nan 0.000 0.547 276 G N -0.548 107.676 108.800 -0.961 0.000 2.430 276 G HA2 0.600 4.561 3.960 0.001 0.000 0.300 276 G HA3 0.600 4.561 3.960 0.001 0.000 0.300 276 G C -1.925 172.370 174.900 -1.008 0.000 1.330 276 G CA -0.519 43.923 45.100 -1.096 0.000 0.813 276 G HN 1.090 nan 8.290 nan 0.000 0.487 277 A N -0.142 122.209 122.820 -0.782 0.000 2.398 277 A HA 0.840 5.160 4.320 0.001 0.000 0.301 277 A C -0.577 176.968 177.584 -0.065 0.000 1.041 277 A CA -0.485 51.412 52.037 -0.234 0.000 0.711 277 A CB 0.899 19.938 19.000 0.065 0.000 1.240 277 A HN 1.894 nan 8.150 nan 0.000 0.420 278 I N -0.882 119.749 120.570 0.100 0.000 2.619 278 I HA 0.738 4.909 4.170 0.001 0.000 0.292 278 I C -0.530 175.664 176.117 0.128 0.000 1.100 278 I CA -0.527 60.846 61.300 0.121 0.000 1.043 278 I CB 2.363 40.447 38.000 0.139 0.000 1.239 278 I HN 0.321 nan 8.210 nan 0.000 0.420 279 S N 6.112 121.885 115.700 0.122 0.000 2.608 279 S HA 0.734 5.204 4.470 0.001 0.000 0.291 279 S C -0.365 174.302 174.600 0.112 0.000 1.146 279 S CA -0.737 57.539 58.200 0.127 0.000 1.043 279 S CB 1.461 64.732 63.200 0.117 0.000 1.037 279 S HN 0.644 nan 8.310 nan 0.000 0.520 280 M N 2.624 122.306 119.600 0.137 0.000 2.073 280 M HA 0.504 4.984 4.480 0.001 0.000 0.261 280 M C 0.323 176.712 176.300 0.149 0.000 0.928 280 M CA -0.277 55.086 55.300 0.105 0.000 1.006 280 M CB 1.306 33.936 32.600 0.050 0.000 1.893 280 M HN 0.973 nan 8.290 nan 0.000 0.440 281 G N 1.802 110.667 108.800 0.109 0.000 2.508 281 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 281 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 281 G C -0.407 174.546 174.900 0.087 0.000 1.287 281 G CA -0.120 45.047 45.100 0.112 0.000 0.916 281 G HN 0.640 nan 8.290 nan 0.000 0.574 282 D N 0.742 121.180 120.400 0.063 0.000 2.441 282 D HA 0.115 4.755 4.640 0.001 0.000 0.210 282 D C 1.406 177.655 176.300 -0.086 0.000 1.102 282 D CA 0.189 54.190 54.000 0.000 0.000 0.840 282 D CB 0.167 40.961 40.800 -0.010 0.000 0.990 282 D HN 0.348 nan 8.370 nan 0.000 0.505 283 N N -0.381 118.261 118.700 -0.097 0.000 2.184 283 N HA 0.040 4.780 4.740 0.001 0.000 0.206 283 N C -0.384 174.762 175.510 -0.608 0.000 1.151 283 N CA 0.032 52.803 53.050 -0.464 0.000 0.878 283 N CB 0.925 39.073 38.487 -0.565 0.000 1.014 283 N HN 0.114 nan 8.380 nan 0.000 0.512 284 W N 1.075 122.324 121.300 -0.085 0.000 2.839 284 W HA 0.420 5.080 4.660 0.001 0.000 0.334 284 W C -0.900 175.609 176.519 -0.017 0.000 1.064 284 W CA -0.502 56.826 57.345 -0.028 0.000 1.236 284 W CB 1.424 30.901 29.460 0.029 0.000 1.405 284 W HN -0.256 nan 8.180 nan 0.000 0.478 285 D N 2.539 123.083 120.400 0.239 0.000 2.575 285 D HA 0.670 5.310 4.640 0.001 0.000 0.236 285 D C -1.070 175.341 176.300 0.184 0.000 1.075 285 D CA -0.608 53.483 54.000 0.151 0.000 0.860 285 D CB 2.006 42.838 40.800 0.053 0.000 1.475 285 D HN 0.321 nan 8.370 nan 0.000 0.474 286 M N 2.364 122.051 119.600 0.145 0.000 2.255 286 M HA 0.351 4.832 4.480 0.001 0.000 0.275 286 M C -1.836 174.543 176.300 0.131 0.000 1.050 286 M CA -0.408 54.987 55.300 0.158 0.000 0.978 286 M CB 1.708 34.421 32.600 0.189 0.000 1.761 286 M HN 0.324 nan 8.290 nan 0.000 0.479 287 M N 4.408 124.049 119.600 0.068 0.000 2.367 287 M HA 0.588 5.068 4.480 0.001 0.000 0.339 287 M C -1.650 174.714 176.300 0.108 0.000 1.177 287 M CA -0.442 54.841 55.300 -0.028 0.000 1.068 287 M CB 1.389 33.938 32.600 -0.086 0.000 1.602 287 M HN 0.605 nan 8.290 nan 0.000 0.457 288 Y N 1.048 121.408 120.300 0.099 0.000 2.519 288 Y HA 0.764 5.315 4.550 0.001 0.000 0.336 288 Y C -1.822 174.193 175.900 0.191 0.000 1.089 288 Y CA -1.490 56.689 58.100 0.133 0.000 1.025 288 Y CB 0.463 38.975 38.460 0.086 0.000 1.318 288 Y HN 0.407 nan 8.280 nan 0.000 0.452 289 V N 0.391 120.513 119.914 0.347 0.000 3.040 289 V HA 1.050 5.170 4.120 0.001 0.000 0.312 289 V C -0.167 176.109 176.094 0.303 0.000 1.115 289 V CA -0.641 61.834 62.300 0.292 0.000 0.998 289 V CB 1.793 33.743 31.823 0.211 0.000 1.042 289 V HN 1.416 nan 8.190 nan 0.000 0.433 290 G N 1.824 110.761 108.800 0.228 0.000 2.608 290 G HA2 0.646 4.606 3.960 0.001 0.000 0.285 290 G HA3 0.646 4.606 3.960 0.001 0.000 0.285 290 G C -1.400 173.548 174.900 0.079 0.000 1.407 290 G CA -0.420 44.799 45.100 0.198 0.000 1.276 290 G HN 0.779 nan 8.290 nan 0.000 0.587 291 M N 2.475 122.059 119.600 -0.026 0.000 2.550 291 M HA 0.756 5.236 4.480 0.001 0.000 0.292 291 M C -2.295 173.824 176.300 -0.302 0.000 1.221 291 M CA -1.192 53.978 55.300 -0.218 0.000 0.873 291 M CB 2.978 35.296 32.600 -0.470 0.000 1.727 291 M HN 0.566 nan 8.290 nan 0.000 0.459 292 Y N 2.845 122.827 120.300 -0.530 0.000 2.322 292 Y HA 0.486 5.036 4.550 0.001 0.000 0.324 292 Y C -1.696 173.888 175.900 -0.527 0.000 1.027 292 Y CA -0.338 57.267 58.100 -0.825 0.000 1.179 292 Y CB 1.365 39.145 38.460 -1.133 0.000 1.136 292 Y HN 0.722 nan 8.280 nan 0.000 0.449 293 Q N 4.943 124.116 119.800 -1.045 0.000 2.340 293 Q HA 0.392 4.732 4.340 0.001 0.000 0.268 293 Q C -2.043 173.537 176.000 -0.699 0.000 1.031 293 Q CA -0.799 54.616 55.803 -0.646 0.000 0.804 293 Q CB 1.643 30.250 28.738 -0.219 0.000 1.286 293 Q HN 0.764 nan 8.270 nan 0.000 0.448 294 D N 4.826 124.907 120.400 -0.530 0.000 2.505 294 D HA 0.324 4.964 4.640 0.001 0.000 0.250 294 D C -1.135 175.001 176.300 -0.273 0.000 1.164 294 D CA -0.360 53.425 54.000 -0.358 0.000 0.870 294 D CB 0.824 41.491 40.800 -0.222 0.000 1.160 294 D HN 0.549 nan 8.370 nan 0.000 0.549 295 I N 3.464 123.815 120.570 -0.365 0.000 2.312 295 I HA 0.308 4.478 4.170 0.001 0.000 0.290 295 I C -0.055 175.668 176.117 -0.656 0.000 1.008 295 I CA -0.767 60.172 61.300 -0.601 0.000 1.226 295 I CB 1.226 38.713 38.000 -0.854 0.000 1.371 295 I HN 0.370 nan 8.210 nan 0.000 0.468 296 N N 6.564 124.846 118.700 -0.697 0.000 2.511 296 N HA 0.288 5.028 4.740 0.001 0.000 0.249 296 N C -1.225 174.062 175.510 -0.371 0.000 0.971 296 N CA -0.568 52.179 53.050 -0.506 0.000 0.938 296 N CB 1.026 39.139 38.487 -0.624 0.000 1.131 296 N HN 0.360 nan 8.380 nan 0.000 0.505 297 W N 2.025 123.240 121.300 -0.141 0.000 2.516 297 W HA 0.276 4.936 4.660 0.001 0.000 0.343 297 W C 0.854 177.333 176.519 -0.067 0.000 1.094 297 W CA -0.716 56.571 57.345 -0.096 0.000 1.250 297 W CB 1.263 30.682 29.460 -0.068 0.000 1.308 297 W HN 0.555 nan 8.180 nan 0.000 0.588 298 D N 0.808 121.357 120.400 0.249 0.000 2.218 298 D HA -0.189 4.451 4.640 0.001 0.000 0.204 298 D C 1.460 177.805 176.300 0.076 0.000 0.976 298 D CA 1.448 55.517 54.000 0.115 0.000 0.853 298 D CB -0.138 40.706 40.800 0.073 0.000 0.939 298 D HN 0.351 nan 8.370 nan 0.000 0.481 299 N N -0.050 118.693 118.700 0.072 0.000 2.370 299 N HA -0.052 4.688 4.740 0.001 0.000 0.198 299 N C -0.327 175.213 175.510 0.050 0.000 1.156 299 N CA 0.213 53.279 53.050 0.026 0.000 0.839 299 N CB 0.231 38.694 38.487 -0.040 0.000 0.989 299 N HN -0.190 nan 8.380 nan 0.000 0.468 300 D N -1.660 118.792 120.400 0.086 0.000 3.077 300 D HA -0.207 4.433 4.640 0.001 0.000 0.217 300 D C -0.207 176.112 176.300 0.033 0.000 1.162 300 D CA 0.938 54.961 54.000 0.039 0.000 0.943 300 D CB -1.476 39.315 40.800 -0.014 0.000 1.122 300 D HN 0.428 nan 8.370 nan 0.000 0.413 301 N N -0.213 118.577 118.700 0.150 0.000 2.320 301 N HA 0.275 5.015 4.740 0.001 0.000 0.237 301 N C 0.786 176.449 175.510 0.256 0.000 1.129 301 N CA 0.645 53.782 53.050 0.145 0.000 0.854 301 N CB 0.051 38.622 38.487 0.140 0.000 1.083 301 N HN 0.317 nan 8.380 nan 0.000 0.504 302 G N -0.781 108.093 108.800 0.123 0.000 2.525 302 G HA2 0.385 4.345 3.960 0.001 0.000 0.276 302 G HA3 0.385 4.345 3.960 0.001 0.000 0.276 302 G C -0.340 174.465 174.900 -0.159 0.000 1.388 302 G CA 0.110 45.102 45.100 -0.181 0.000 1.050 302 G HN 0.303 nan 8.290 nan 0.000 0.520 303 T N -2.985 111.449 114.554 -0.200 0.000 2.853 303 T HA 0.588 4.938 4.350 0.001 0.000 0.311 303 T C -1.096 173.557 174.700 -0.077 0.000 1.307 303 T CA -0.944 61.112 62.100 -0.074 0.000 1.019 303 T CB 2.275 71.172 68.868 0.049 0.000 1.264 303 T HN 0.569 nan 8.240 nan 0.000 0.497 304 K N 1.150 121.566 120.400 0.026 0.000 2.559 304 K HA 0.409 4.729 4.320 0.001 0.000 0.249 304 K C -1.817 174.872 176.600 0.150 0.000 0.958 304 K CA -0.631 55.659 56.287 0.005 0.000 0.901 304 K CB 1.217 33.789 32.500 0.119 0.000 1.124 304 K HN 0.689 nan 8.250 nan 0.000 0.437 305 W N 5.784 126.935 121.300 -0.248 0.000 2.551 305 W HA 0.481 5.141 4.660 0.001 0.000 0.330 305 W C -1.815 174.543 176.519 -0.268 0.000 1.063 305 W CA -1.063 56.198 57.345 -0.140 0.000 1.222 305 W CB 0.756 30.110 29.460 -0.176 0.000 1.349 305 W HN 0.514 nan 8.180 nan 0.000 0.536 306 W N 4.807 126.147 121.300 0.068 0.000 2.781 306 W HA 0.522 5.182 4.660 0.000 0.000 0.333 306 W C -0.378 176.058 176.519 -0.139 0.000 1.047 306 W CA -0.396 56.937 57.345 -0.020 0.000 1.236 306 W CB 2.086 31.675 29.460 0.214 0.000 1.394 306 W HN 0.289 nan 8.180 nan 0.000 0.466 307 T N 0.284 114.834 114.554 -0.007 0.000 2.901 307 T HA 0.855 5.205 4.350 0.001 0.000 0.293 307 T C -0.751 174.115 174.700 0.277 0.000 1.084 307 T CA -1.031 61.143 62.100 0.123 0.000 1.008 307 T CB 1.735 70.565 68.868 -0.063 0.000 1.170 307 T HN 0.527 nan 8.240 nan 0.000 0.509 308 V N -2.354 117.786 119.914 0.375 0.000 2.950 308 V HA 0.953 5.074 4.120 0.001 0.000 0.295 308 V C -0.359 175.847 176.094 0.186 0.000 1.297 308 V CA -0.583 61.896 62.300 0.298 0.000 0.962 308 V CB 1.215 33.183 31.823 0.242 0.000 1.081 308 V HN 1.531 nan 8.190 nan 0.000 0.432 309 G N 2.730 111.638 108.800 0.180 0.000 2.646 309 G HA2 0.887 4.847 3.960 0.001 0.000 0.291 309 G HA3 0.887 4.847 3.960 0.001 0.000 0.291 309 G C -1.512 173.480 174.900 0.153 0.000 1.445 309 G CA -0.215 44.861 45.100 -0.040 0.000 0.814 309 G HN 1.917 nan 8.290 nan 0.000 0.495 310 I N -2.315 118.318 120.570 0.105 0.000 2.752 310 I HA 0.856 5.026 4.170 0.001 0.000 0.295 310 I C -1.015 175.192 176.117 0.151 0.000 1.219 310 I CA -1.386 60.015 61.300 0.169 0.000 1.030 310 I CB 2.760 40.839 38.000 0.132 0.000 1.259 310 I HN 0.520 nan 8.210 nan 0.000 0.423 311 R N 5.964 126.565 120.500 0.167 0.000 2.415 311 R HA 0.537 4.878 4.340 0.001 0.000 0.292 311 R C -2.894 173.495 176.300 0.149 0.000 1.295 311 R CA -1.453 54.737 56.100 0.151 0.000 1.137 311 R CB 1.548 31.930 30.300 0.136 0.000 1.135 311 R HN 0.477 nan 8.270 nan 0.000 0.560 312 P HA 0.184 nan 4.420 nan 0.000 0.296 312 P C -1.064 176.383 177.300 0.246 0.000 1.306 312 P CA -0.493 62.760 63.100 0.254 0.000 0.818 312 P CB 1.665 33.546 31.700 0.302 0.000 0.969 313 M N 5.053 124.769 119.600 0.194 0.000 2.268 313 M HA 0.371 4.852 4.480 0.001 0.000 0.344 313 M C -1.763 174.459 176.300 -0.130 0.000 1.106 313 M CA -1.022 54.301 55.300 0.039 0.000 1.010 313 M CB 1.365 33.954 32.600 -0.020 0.000 1.649 313 M HN 0.323 nan 8.290 nan 0.000 0.443 314 Y N 5.307 125.299 120.300 -0.514 0.000 2.328 314 Y HA 0.427 4.977 4.550 0.001 0.000 0.336 314 Y C -1.050 174.321 175.900 -0.882 0.000 0.960 314 Y CA -0.812 56.612 58.100 -1.125 0.000 1.134 314 Y CB 1.072 38.598 38.460 -1.556 0.000 1.166 314 Y HN 0.548 nan 8.280 nan 0.000 0.464 315 K N 5.432 124.901 120.400 -1.552 0.000 2.263 315 K HA 0.114 4.435 4.320 0.001 0.000 0.282 315 K C -0.408 175.550 176.600 -1.070 0.000 1.089 315 K CA -0.397 55.270 56.287 -1.034 0.000 0.907 315 K CB 0.586 32.752 32.500 -0.556 0.000 1.148 315 K HN 0.819 nan 8.250 nan 0.000 0.470 316 W N 2.086 123.093 121.300 -0.488 0.000 2.584 316 W HA -0.028 4.632 4.660 0.000 0.000 0.264 316 W C 0.367 176.775 176.519 -0.186 0.000 1.264 316 W CA 0.174 57.370 57.345 -0.249 0.000 1.306 316 W CB 0.529 29.914 29.460 -0.124 0.000 1.110 316 W HN 0.391 nan 8.180 nan 0.000 0.606 317 T N -0.948 113.620 114.554 0.023 0.000 2.840 317 T HA 0.079 4.429 4.350 0.001 0.000 0.317 317 T C -1.953 172.724 174.700 -0.038 0.000 1.401 317 T CA -0.912 61.194 62.100 0.010 0.000 1.028 317 T CB 1.935 70.835 68.868 0.054 0.000 1.317 317 T HN -0.444 nan 8.240 nan 0.000 0.495 318 P HA -0.022 nan 4.420 nan 0.000 0.221 318 P C 1.045 178.343 177.300 -0.003 0.000 1.145 318 P CA 1.254 64.343 63.100 -0.018 0.000 0.795 318 P CB -0.043 31.658 31.700 0.003 0.000 0.775 319 I N -6.190 114.390 120.570 0.017 0.000 4.154 319 I HA 0.398 4.568 4.170 0.001 0.000 0.334 319 I C 0.709 176.827 176.117 0.001 0.000 1.371 319 I CA -0.344 60.981 61.300 0.041 0.000 1.110 319 I CB 0.254 38.314 38.000 0.101 0.000 1.085 319 I HN -0.227 nan 8.210 nan 0.000 0.398 320 M N 2.694 122.255 119.600 -0.064 0.000 2.326 320 M HA 0.629 5.110 4.480 0.001 0.000 0.306 320 M C -0.987 175.264 176.300 -0.081 0.000 1.054 320 M CA -0.205 54.957 55.300 -0.231 0.000 0.922 320 M CB 1.831 34.252 32.600 -0.300 0.000 1.632 320 M HN 0.320 nan 8.290 nan 0.000 0.436 321 S N 2.244 117.874 115.700 -0.115 0.000 2.794 321 S HA 0.758 5.228 4.470 0.001 0.000 0.299 321 S C -0.930 173.738 174.600 0.114 0.000 1.179 321 S CA -0.751 57.467 58.200 0.029 0.000 0.838 321 S CB 2.242 65.365 63.200 -0.127 0.000 1.206 321 S HN 0.649 nan 8.310 nan 0.000 0.523 322 T N 1.208 115.849 114.554 0.144 0.000 2.906 322 T HA 0.603 4.954 4.350 0.001 0.000 0.302 322 T C -0.929 173.836 174.700 0.109 0.000 1.002 322 T CA -0.407 61.816 62.100 0.205 0.000 0.988 322 T CB 1.034 70.156 68.868 0.423 0.000 0.972 322 T HN 0.596 nan 8.240 nan 0.000 0.447 323 V N 4.818 124.799 119.914 0.111 0.000 2.612 323 V HA 0.740 4.861 4.120 0.001 0.000 0.301 323 V C 0.003 176.192 176.094 0.159 0.000 1.046 323 V CA -0.982 61.387 62.300 0.116 0.000 0.946 323 V CB 1.754 33.641 31.823 0.108 0.000 1.003 323 V HN 0.937 nan 8.190 nan 0.000 0.459 324 M N 2.911 122.611 119.600 0.166 0.000 2.433 324 M HA 0.710 5.190 4.480 0.001 0.000 0.290 324 M C -1.307 175.095 176.300 0.170 0.000 1.173 324 M CA -0.327 55.080 55.300 0.178 0.000 0.905 324 M CB 2.564 35.268 32.600 0.174 0.000 1.692 324 M HN 0.784 nan 8.290 nan 0.000 0.462 325 E N 3.708 124.013 120.200 0.176 0.000 2.266 325 E HA 0.707 5.057 4.350 0.001 0.000 0.268 325 E C -1.948 174.729 176.600 0.130 0.000 0.879 325 E CA -0.743 55.752 56.400 0.159 0.000 0.762 325 E CB 2.191 32.006 29.700 0.191 0.000 1.199 325 E HN 0.830 nan 8.360 nan 0.000 0.422 326 I N 3.062 123.663 120.570 0.052 0.000 2.500 326 I HA 0.469 4.639 4.170 0.001 0.000 0.286 326 I C -0.209 175.790 176.117 -0.197 0.000 1.063 326 I CA -0.451 60.855 61.300 0.010 0.000 1.062 326 I CB 2.121 40.140 38.000 0.031 0.000 1.223 326 I HN 0.554 nan 8.210 nan 0.000 0.435 327 G N 4.342 112.959 108.800 -0.304 0.000 2.519 327 G HA2 0.636 4.597 3.960 0.001 0.000 0.307 327 G HA3 0.636 4.597 3.960 0.001 0.000 0.307 327 G C -2.300 172.535 174.900 -0.108 0.000 1.266 327 G CA -0.520 44.063 45.100 -0.863 0.000 0.970 327 G HN 0.381 nan 8.290 nan 0.000 0.481 328 Y N 0.927 121.170 120.300 -0.095 0.000 2.421 328 Y HA 0.510 5.061 4.550 0.001 0.000 0.339 328 Y C -1.016 175.068 175.900 0.305 0.000 0.996 328 Y CA -1.006 57.195 58.100 0.167 0.000 1.046 328 Y CB 1.972 40.510 38.460 0.130 0.000 1.226 328 Y HN 0.502 nan 8.280 nan 0.000 0.445 329 D N 4.446 124.579 120.400 -0.446 0.000 2.419 329 D HA 0.284 4.924 4.640 0.001 0.000 0.234 329 D C -1.473 174.528 176.300 -0.499 0.000 1.014 329 D CA -0.713 53.165 54.000 -0.204 0.000 0.919 329 D CB 2.365 43.267 40.800 0.170 0.000 1.366 329 D HN 0.551 nan 8.370 nan 0.000 0.490 330 N N 1.036 119.747 118.700 0.018 0.000 2.578 330 N HA 0.177 4.918 4.740 0.001 0.000 0.282 330 N C -2.065 173.667 175.510 0.370 0.000 1.119 330 N CA -0.280 52.849 53.050 0.130 0.000 0.948 330 N CB 1.715 40.322 38.487 0.199 0.000 1.546 330 N HN 0.073 nan 8.380 nan 0.000 0.525 331 V N 2.385 122.467 119.914 0.281 0.000 2.448 331 V HA 0.453 4.573 4.120 0.001 0.000 0.295 331 V C 0.178 176.549 176.094 0.461 0.000 1.025 331 V CA -0.808 61.694 62.300 0.337 0.000 0.859 331 V CB 1.665 33.589 31.823 0.169 0.000 0.988 331 V HN 0.623 nan 8.190 nan 0.000 0.431 332 E N 2.762 123.197 120.200 0.392 0.000 2.151 332 E HA 0.392 4.743 4.350 0.001 0.000 0.275 332 E C -0.322 176.310 176.600 0.054 0.000 0.936 332 E CA -0.357 56.219 56.400 0.293 0.000 0.777 332 E CB 1.592 31.417 29.700 0.209 0.000 1.108 332 E HN 0.681 nan 8.360 nan 0.000 0.401 333 S N 3.216 118.674 115.700 -0.403 0.000 2.516 333 S HA -0.067 4.403 4.470 0.001 0.000 0.282 333 S C 0.990 175.315 174.600 -0.458 0.000 1.286 333 S CA 0.101 57.750 58.200 -0.917 0.000 1.066 333 S CB 1.184 63.340 63.200 -1.739 0.000 0.884 333 S HN 0.758 nan 8.310 nan 0.000 0.491 334 Q N 4.463 124.061 119.800 -0.337 0.000 2.046 334 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 334 Q C 2.207 178.082 176.000 -0.209 0.000 0.975 334 Q CA 1.500 57.185 55.803 -0.196 0.000 0.836 334 Q CB -0.125 28.533 28.738 -0.134 0.000 0.896 334 Q HN 0.850 nan 8.270 nan 0.000 0.428 335 R N -0.316 120.018 120.500 -0.277 0.000 2.070 335 R HA -0.128 4.212 4.340 0.001 0.000 0.232 335 R C 2.264 178.413 176.300 -0.252 0.000 1.138 335 R CA 2.187 58.140 56.100 -0.244 0.000 0.936 335 R CB -0.389 29.743 30.300 -0.280 0.000 0.839 335 R HN 0.440 nan 8.270 nan 0.000 0.429 336 T N -3.701 110.638 114.554 -0.357 0.000 3.044 336 T HA 0.214 4.565 4.350 0.001 0.000 0.250 336 T C 1.289 175.867 174.700 -0.203 0.000 1.081 336 T CA 0.575 62.513 62.100 -0.270 0.000 1.040 336 T CB 0.650 69.338 68.868 -0.299 0.000 0.962 336 T HN 0.521 nan 8.240 nan 0.000 0.506 337 G N 1.309 109.975 108.800 -0.224 0.000 2.184 337 G HA2 -0.228 3.732 3.960 0.001 0.000 0.264 337 G HA3 -0.228 3.732 3.960 0.001 0.000 0.264 337 G C -0.129 174.731 174.900 -0.067 0.000 0.975 337 G CA 0.306 45.338 45.100 -0.114 0.000 0.642 337 G HN 0.618 nan 8.290 nan 0.000 0.536 338 D N 0.261 120.589 120.400 -0.121 0.000 2.398 338 D HA 0.495 5.136 4.640 0.001 0.000 0.247 338 D C 0.506 176.950 176.300 0.239 0.000 1.227 338 D CA 0.300 54.340 54.000 0.066 0.000 0.980 338 D CB 0.544 41.431 40.800 0.146 0.000 1.106 338 D HN 0.289 nan 8.370 nan 0.000 0.493 339 K N 1.146 121.772 120.400 0.376 0.000 2.507 339 K HA 0.315 4.635 4.320 0.001 0.000 0.251 339 K C -0.944 175.826 176.600 0.283 0.000 0.943 339 K CA -0.766 55.758 56.287 0.394 0.000 0.794 339 K CB 1.733 34.388 32.500 0.258 0.000 1.188 339 K HN 0.219 nan 8.250 nan 0.000 0.428 340 N N 3.109 121.909 118.700 0.166 0.000 2.430 340 N HA 0.308 5.048 4.740 0.001 0.000 0.292 340 N C -1.079 174.449 175.510 0.030 0.000 1.051 340 N CA -0.488 52.529 53.050 -0.055 0.000 0.917 340 N CB 1.224 39.465 38.487 -0.410 0.000 1.164 340 N HN 0.726 nan 8.380 nan 0.000 0.484 341 N N 0.117 118.847 118.700 0.050 0.000 2.494 341 N HA 0.338 5.078 4.740 0.001 0.000 0.270 341 N C -1.524 174.023 175.510 0.062 0.000 1.285 341 N CA -0.610 52.453 53.050 0.022 0.000 0.812 341 N CB 2.759 41.303 38.487 0.095 0.000 1.557 341 N HN 0.461 nan 8.380 nan 0.000 0.487 342 Q N 0.351 120.144 119.800 -0.012 0.000 2.482 342 Q HA 0.350 4.690 4.340 0.001 0.000 0.286 342 Q C -2.162 173.961 176.000 0.205 0.000 1.007 342 Q CA -0.815 55.048 55.803 0.101 0.000 0.801 342 Q CB 2.224 31.025 28.738 0.105 0.000 1.455 342 Q HN 0.694 nan 8.270 nan 0.000 0.398 343 Y N 0.229 120.665 120.300 0.226 0.000 2.373 343 Y HA 0.659 5.209 4.550 0.001 0.000 0.336 343 Y C -1.717 174.296 175.900 0.188 0.000 0.979 343 Y CA -0.950 57.306 58.100 0.260 0.000 1.080 343 Y CB 1.447 40.101 38.460 0.323 0.000 1.190 343 Y HN 0.511 nan 8.280 nan 0.000 0.446 344 K N 5.125 125.748 120.400 0.372 0.000 2.259 344 K HA 0.767 5.088 4.320 0.001 0.000 0.249 344 K C -1.788 175.025 176.600 0.355 0.000 0.942 344 K CA -0.943 55.529 56.287 0.310 0.000 0.816 344 K CB 1.435 34.107 32.500 0.287 0.000 1.155 344 K HN 0.951 nan 8.250 nan 0.000 0.428 345 I N 2.648 123.452 120.570 0.389 0.000 2.497 345 I HA 0.179 4.349 4.170 0.001 0.000 0.284 345 I C -0.834 175.486 176.117 0.338 0.000 1.060 345 I CA -0.502 60.999 61.300 0.334 0.000 1.071 345 I CB 2.311 40.527 38.000 0.359 0.000 1.216 345 I HN 0.504 nan 8.210 nan 0.000 0.442 346 T N 6.542 121.272 114.554 0.292 0.000 2.888 346 T HA 0.557 4.908 4.350 0.001 0.000 0.284 346 T C -0.789 174.083 174.700 0.285 0.000 1.017 346 T CA -0.597 61.700 62.100 0.329 0.000 1.022 346 T CB 2.051 71.105 68.868 0.310 0.000 1.013 346 T HN 0.270 nan 8.240 nan 0.000 0.465 347 L N 2.585 123.996 121.223 0.312 0.000 2.404 347 L HA 0.765 5.105 4.340 0.001 0.000 0.272 347 L C -0.999 176.047 176.870 0.294 0.000 0.980 347 L CA -0.577 54.415 54.840 0.254 0.000 0.836 347 L CB 0.943 43.126 42.059 0.207 0.000 1.238 347 L HN 0.862 nan 8.230 nan 0.000 0.408 348 A N 4.149 127.129 122.820 0.267 0.000 2.413 348 A HA 0.716 5.037 4.320 0.001 0.000 0.307 348 A C -1.151 176.548 177.584 0.191 0.000 1.087 348 A CA -0.566 51.643 52.037 0.287 0.000 0.750 348 A CB 1.989 21.179 19.000 0.317 0.000 1.296 348 A HN 0.602 nan 8.150 nan 0.000 0.423 349 Q N 1.037 120.937 119.800 0.167 0.000 2.357 349 Q HA 0.469 4.809 4.340 0.001 0.000 0.266 349 Q C -0.553 175.418 176.000 -0.047 0.000 1.021 349 Q CA -0.217 55.590 55.803 0.006 0.000 0.784 349 Q CB 0.996 29.715 28.738 -0.030 0.000 1.243 349 Q HN 0.782 nan 8.270 nan 0.000 0.465 350 Q N 2.192 121.908 119.800 -0.141 0.000 2.359 350 Q HA 0.585 4.926 4.340 0.001 0.000 0.275 350 Q C -1.023 174.829 176.000 -0.248 0.000 1.082 350 Q CA -0.853 54.941 55.803 -0.016 0.000 0.849 350 Q CB 1.899 30.703 28.738 0.110 0.000 1.377 350 Q HN 0.539 nan 8.270 nan 0.000 0.452 351 W N 2.262 123.600 121.300 0.064 0.000 2.619 351 W HA 0.295 4.955 4.660 0.000 0.000 0.327 351 W C -0.700 175.834 176.519 0.024 0.000 1.027 351 W CA -0.480 56.891 57.345 0.043 0.000 1.233 351 W CB 2.264 31.744 29.460 0.034 0.000 1.370 351 W HN 0.766 nan 8.180 nan 0.000 0.453 352 Q N 1.299 121.198 119.800 0.166 0.000 2.456 352 Q HA 0.623 4.964 4.340 0.001 0.000 0.283 352 Q C -1.099 174.945 176.000 0.073 0.000 1.084 352 Q CA -0.858 55.002 55.803 0.095 0.000 0.801 352 Q CB 1.840 30.600 28.738 0.036 0.000 1.434 352 Q HN 0.422 nan 8.270 nan 0.000 0.419 353 A N 0.829 123.675 122.820 0.044 0.000 2.990 353 A HA 0.630 4.950 4.320 0.001 0.000 0.282 353 A C 0.428 178.034 177.584 0.036 0.000 1.688 353 A CA 0.624 52.685 52.037 0.040 0.000 1.391 353 A CB -1.226 17.789 19.000 0.025 0.000 1.112 353 A HN 1.189 nan 8.150 nan 0.000 0.588 354 G N 0.829 109.653 108.800 0.039 0.000 2.350 354 G HA2 0.330 4.290 3.960 0.001 0.000 0.304 354 G HA3 0.330 4.290 3.960 0.001 0.000 0.304 354 G C -0.589 174.329 174.900 0.030 0.000 1.421 354 G CA 0.009 45.134 45.100 0.042 0.000 0.934 354 G HN 0.484 nan 8.290 nan 0.000 0.632 355 D N -0.891 119.528 120.400 0.031 0.000 2.388 355 D HA 0.364 5.005 4.640 0.001 0.000 0.221 355 D C 0.737 177.049 176.300 0.020 0.000 1.133 355 D CA 0.198 54.201 54.000 0.005 0.000 0.831 355 D CB 0.837 41.635 40.800 -0.004 0.000 0.962 355 D HN 0.404 nan 8.370 nan 0.000 0.502 356 S N -0.185 115.552 115.700 0.063 0.000 2.681 356 S HA 0.439 4.909 4.470 0.001 0.000 0.299 356 S C 0.672 175.312 174.600 0.066 0.000 1.113 356 S CA -0.832 57.433 58.200 0.109 0.000 1.013 356 S CB 1.222 64.560 63.200 0.230 0.000 1.076 356 S HN 0.212 nan 8.310 nan 0.000 0.534 357 I N 1.460 122.044 120.570 0.024 0.000 3.444 357 I HA 0.121 4.292 4.170 0.001 0.000 0.287 357 I C -0.023 175.958 176.117 -0.228 0.000 1.302 357 I CA 0.581 61.804 61.300 -0.128 0.000 1.368 357 I CB 0.078 37.945 38.000 -0.222 0.000 1.048 357 I HN 0.716 nan 8.210 nan 0.000 0.487 358 W N -0.100 121.255 121.300 0.091 0.000 3.008 358 W HA 0.242 4.902 4.660 0.000 0.000 0.355 358 W C 0.967 177.542 176.519 0.092 0.000 1.095 358 W CA -0.435 57.007 57.345 0.161 0.000 1.738 358 W CB 0.346 29.934 29.460 0.213 0.000 1.091 358 W HN -0.113 nan 8.180 nan 0.000 0.574 359 S N 2.319 118.139 115.700 0.200 0.000 2.505 359 S HA 0.410 4.880 4.470 0.001 0.000 0.276 359 S C 0.189 174.715 174.600 -0.122 0.000 1.274 359 S CA -0.300 57.939 58.200 0.066 0.000 1.053 359 S CB 0.655 63.888 63.200 0.055 0.000 0.919 359 S HN -0.025 nan 8.310 nan 0.000 0.490 360 R N 2.538 122.886 120.500 -0.253 0.000 2.744 360 R HA 0.556 4.896 4.340 0.001 0.000 0.279 360 R C -2.786 173.407 176.300 -0.178 0.000 0.977 360 R CA -2.284 53.583 56.100 -0.389 0.000 0.906 360 R CB 0.816 30.547 30.300 -0.948 0.000 1.197 360 R HN 0.403 nan 8.270 nan 0.000 0.463 361 P HA 0.359 nan 4.420 nan 0.000 0.274 361 P C -1.162 176.101 177.300 -0.062 0.000 1.237 361 P CA -0.430 62.603 63.100 -0.111 0.000 0.793 361 P CB 0.994 32.654 31.700 -0.066 0.000 0.977 362 A N 2.074 124.873 122.820 -0.034 0.000 2.414 362 A HA 0.697 5.017 4.320 0.001 0.000 0.306 362 A C -0.728 176.918 177.584 0.104 0.000 1.054 362 A CA -0.778 51.286 52.037 0.046 0.000 0.724 362 A CB 1.040 20.055 19.000 0.025 0.000 1.267 362 A HN 0.461 nan 8.150 nan 0.000 0.418 363 I N 2.214 122.904 120.570 0.200 0.000 2.410 363 I HA 0.397 4.567 4.170 0.001 0.000 0.286 363 I C -0.080 176.251 176.117 0.357 0.000 1.009 363 I CA -0.360 61.074 61.300 0.224 0.000 1.111 363 I CB 1.754 39.854 38.000 0.168 0.000 1.262 363 I HN 0.735 nan 8.210 nan 0.000 0.443 364 R N 4.818 125.512 120.500 0.324 0.000 2.732 364 R HA 0.813 5.153 4.340 0.001 0.000 0.278 364 R C -1.247 175.321 176.300 0.447 0.000 0.976 364 R CA -0.930 55.406 56.100 0.393 0.000 0.963 364 R CB 2.493 33.010 30.300 0.361 0.000 1.150 364 R HN 0.250 nan 8.270 nan 0.000 0.478 365 V N 3.560 123.740 119.914 0.443 0.000 2.482 365 V HA 0.505 4.625 4.120 0.001 0.000 0.295 365 V C -1.077 175.208 176.094 0.319 0.000 1.026 365 V CA -0.620 61.881 62.300 0.336 0.000 0.856 365 V CB 0.929 32.943 31.823 0.318 0.000 1.001 365 V HN 0.694 nan 8.190 nan 0.000 0.424 366 F N 2.741 122.870 119.950 0.298 0.000 2.675 366 F HA 1.036 5.563 4.527 0.000 0.000 0.324 366 F C -0.343 175.681 175.800 0.372 0.000 1.106 366 F CA -1.507 56.668 58.000 0.293 0.000 0.970 366 F CB 1.858 41.022 39.000 0.272 0.000 1.385 366 F HN 0.557 nan 8.300 nan 0.000 0.489 367 A N 0.844 123.942 122.820 0.463 0.000 2.427 367 A HA 0.738 5.058 4.320 0.001 0.000 0.298 367 A C -1.200 176.778 177.584 0.656 0.000 1.036 367 A CA -0.588 51.763 52.037 0.523 0.000 0.701 367 A CB 1.348 20.580 19.000 0.387 0.000 1.250 367 A HN 0.842 nan 8.150 nan 0.000 0.412 368 T N 1.445 116.451 114.554 0.753 0.000 2.887 368 T HA 0.615 4.965 4.350 0.001 0.000 0.288 368 T C -1.583 173.513 174.700 0.659 0.000 1.021 368 T CA -0.109 62.384 62.100 0.655 0.000 1.000 368 T CB 1.091 70.346 68.868 0.646 0.000 1.034 368 T HN 0.619 nan 8.240 nan 0.000 0.467 369 Y N 1.740 122.270 120.300 0.384 0.000 2.346 369 Y HA 0.648 5.198 4.550 0.001 0.000 0.332 369 Y C -1.115 174.852 175.900 0.111 0.000 0.985 369 Y CA -0.878 57.382 58.100 0.266 0.000 1.112 369 Y CB 0.971 39.564 38.460 0.222 0.000 1.170 369 Y HN 0.802 nan 8.280 nan 0.000 0.447 370 A N 5.753 128.100 122.820 -0.788 0.000 2.371 370 A HA 0.742 5.062 4.320 0.001 0.000 0.311 370 A C -1.611 175.353 177.584 -1.033 0.000 1.068 370 A CA -0.959 50.643 52.037 -0.725 0.000 0.744 370 A CB 1.363 19.974 19.000 -0.649 0.000 1.239 370 A HN 0.683 nan 8.150 nan 0.000 0.435 371 K N 2.127 121.974 120.400 -0.921 0.000 2.545 371 K HA 0.597 4.917 4.320 0.001 0.000 0.252 371 K C -1.218 175.100 176.600 -0.470 0.000 0.948 371 K CA -0.372 55.373 56.287 -0.904 0.000 0.827 371 K CB 0.756 32.729 32.500 -0.878 0.000 1.128 371 K HN 0.821 nan 8.250 nan 0.000 0.429 372 W N 1.704 122.815 121.300 -0.315 0.000 2.762 372 W HA 0.699 5.360 4.660 0.000 0.000 0.355 372 W C -1.074 175.389 176.519 -0.092 0.000 1.124 372 W CA -0.885 56.355 57.345 -0.174 0.000 1.141 372 W CB 1.033 30.406 29.460 -0.145 0.000 1.432 372 W HN 0.560 nan 8.180 nan 0.000 0.586 373 D N 0.480 120.992 120.400 0.187 0.000 2.351 373 D HA 0.136 4.776 4.640 0.001 0.000 0.235 373 D C -1.356 175.029 176.300 0.142 0.000 1.331 373 D CA -0.273 53.794 54.000 0.111 0.000 0.959 373 D CB 0.644 41.482 40.800 0.062 0.000 1.432 373 D HN 0.487 nan 8.370 nan 0.000 0.544 374 E N 2.423 122.718 120.200 0.159 0.000 2.175 374 E HA 0.350 4.700 4.350 0.001 0.000 0.278 374 E C 0.074 176.717 176.600 0.072 0.000 0.969 374 E CA -0.714 55.714 56.400 0.047 0.000 0.796 374 E CB 2.271 31.943 29.700 -0.047 0.000 1.104 374 E HN 0.256 nan 8.360 nan 0.000 0.395 375 K N 2.723 123.183 120.400 0.100 0.000 2.440 375 K HA 0.146 4.466 4.320 0.001 0.000 0.206 375 K C -0.556 176.232 176.600 0.314 0.000 1.025 375 K CA -0.185 56.215 56.287 0.188 0.000 1.135 375 K CB 0.509 33.123 32.500 0.189 0.000 0.856 375 K HN 0.545 nan 8.250 nan 0.000 0.502 376 W N -1.265 120.052 121.300 0.028 0.000 3.059 376 W HA 0.591 5.251 4.660 0.001 0.000 0.329 376 W C -1.213 175.283 176.519 -0.039 0.000 1.246 376 W CA -1.001 56.324 57.345 -0.034 0.000 1.190 376 W CB 0.415 29.805 29.460 -0.117 0.000 1.423 376 W HN -0.059 nan 8.180 nan 0.000 0.571 377 G N 0.270 109.295 108.800 0.375 0.000 2.600 377 G HA2 0.601 4.562 3.960 0.001 0.000 0.293 377 G HA3 0.601 4.562 3.960 0.001 0.000 0.293 377 G C -2.813 172.154 174.900 0.110 0.000 1.408 377 G CA -1.007 44.194 45.100 0.169 0.000 0.782 377 G HN 0.469 nan 8.290 nan 0.000 0.482 378 Y N 0.057 120.424 120.300 0.112 0.000 2.334 378 Y HA 0.449 4.999 4.550 0.001 0.000 0.328 378 Y C 0.040 175.754 175.900 -0.309 0.000 1.130 378 Y CA -0.447 57.548 58.100 -0.175 0.000 1.163 378 Y CB 1.820 40.098 38.460 -0.303 0.000 1.207 378 Y HN 0.390 nan 8.280 nan 0.000 0.471 379 D N 1.762 121.911 120.400 -0.418 0.000 2.365 379 D HA 0.094 4.734 4.640 0.001 0.000 0.237 379 D C -0.904 175.049 176.300 -0.578 0.000 1.190 379 D CA 0.132 53.945 54.000 -0.312 0.000 0.867 379 D CB 0.144 40.701 40.800 -0.405 0.000 1.050 379 D HN 0.427 nan 8.370 nan 0.000 0.491 380 Y N 1.421 121.676 120.300 -0.074 0.000 2.682 380 Y HA 0.123 4.673 4.550 0.001 0.000 0.251 380 Y C 0.919 176.930 175.900 0.184 0.000 1.172 380 Y CA -0.480 57.445 58.100 -0.291 0.000 1.186 380 Y CB 0.065 38.409 38.460 -0.193 0.000 1.216 380 Y HN 0.242 nan 8.280 nan 0.000 0.540 381 T N -2.204 112.560 114.554 0.350 0.000 2.868 381 T HA 0.588 4.938 4.350 0.001 0.000 0.292 381 T C 1.098 176.015 174.700 0.361 0.000 1.028 381 T CA 0.254 62.551 62.100 0.329 0.000 1.059 381 T CB 1.424 70.468 68.868 0.293 0.000 0.991 381 T HN 0.648 nan 8.240 nan 0.000 0.531 382 G N 1.939 110.879 108.800 0.233 0.000 2.539 382 G HA2 -0.152 3.809 3.960 0.001 0.000 0.256 382 G HA3 -0.152 3.809 3.960 0.001 0.000 0.256 382 G C -0.388 174.546 174.900 0.057 0.000 1.233 382 G CA 0.032 45.211 45.100 0.132 0.000 0.936 382 G HN 1.631 nan 8.290 nan 0.000 0.571 383 N N -0.249 118.347 118.700 -0.173 0.000 2.525 383 N HA 0.577 5.317 4.740 0.001 0.000 0.270 383 N C 1.088 176.100 175.510 -0.830 0.000 1.321 383 N CA 0.297 53.041 53.050 -0.508 0.000 0.797 383 N CB 1.350 39.639 38.487 -0.330 0.000 1.529 383 N HN 1.601 nan 8.380 nan 0.000 0.491 384 A N 0.250 122.389 122.820 -1.134 0.000 2.084 384 A HA -0.225 4.095 4.320 0.001 0.000 0.221 384 A C 1.482 178.787 177.584 -0.465 0.000 1.161 384 A CA 2.133 53.689 52.037 -0.801 0.000 0.653 384 A CB -0.637 18.125 19.000 -0.397 0.000 0.802 384 A HN 0.802 nan 8.150 nan 0.000 0.457 385 D N -0.735 119.220 120.400 -0.741 0.000 2.202 385 D HA -0.061 4.580 4.640 0.001 0.000 0.214 385 D C 1.772 177.901 176.300 -0.285 0.000 0.967 385 D CA 0.910 54.587 54.000 -0.539 0.000 0.871 385 D CB -0.189 40.012 40.800 -0.998 0.000 1.020 385 D HN 0.291 nan 8.370 nan 0.000 0.474 386 N N 0.739 119.268 118.700 -0.285 0.000 2.043 386 N HA -0.132 4.608 4.740 0.001 0.000 0.193 386 N C 0.586 176.058 175.510 -0.064 0.000 1.037 386 N CA 0.750 53.725 53.050 -0.125 0.000 0.851 386 N CB -0.610 37.828 38.487 -0.082 0.000 1.027 386 N HN 0.160 nan 8.380 nan 0.000 0.422 387 N N 0.255 118.915 118.700 -0.066 0.000 2.455 387 N HA 0.295 5.035 4.740 0.001 0.000 0.280 387 N C -0.016 175.509 175.510 0.025 0.000 1.055 387 N CA -0.083 52.986 53.050 0.031 0.000 0.961 387 N CB 1.512 40.097 38.487 0.164 0.000 1.121 387 N HN 0.100 nan 8.380 nan 0.000 0.476 388 A N 3.258 126.102 122.820 0.040 0.000 2.115 388 A HA 0.111 4.431 4.320 0.001 0.000 0.211 388 A C 1.141 178.737 177.584 0.020 0.000 1.169 388 A CA 0.306 52.359 52.037 0.027 0.000 0.787 388 A CB 0.039 19.051 19.000 0.020 0.000 0.858 388 A HN 0.628 nan 8.150 nan 0.000 0.474 389 N N -0.822 117.889 118.700 0.017 0.000 2.268 389 N HA 0.184 4.924 4.740 0.001 0.000 0.204 389 N C -0.435 175.007 175.510 -0.112 0.000 1.124 389 N CA -0.351 52.656 53.050 -0.073 0.000 0.838 389 N CB -0.402 38.008 38.487 -0.128 0.000 0.994 389 N HN 0.400 nan 8.380 nan 0.000 0.489 390 F N 0.803 120.634 119.950 -0.199 0.000 2.590 390 F HA 0.254 4.781 4.527 0.001 0.000 0.389 390 F C 1.615 177.189 175.800 -0.378 0.000 1.049 390 F CA 0.951 58.782 58.000 -0.282 0.000 1.199 390 F CB 0.141 38.950 39.000 -0.319 0.000 1.058 390 F HN 0.279 nan 8.300 nan 0.000 0.556 391 G N 3.596 111.774 108.800 -1.038 0.000 2.176 391 G HA2 -0.245 3.715 3.960 0.001 0.000 0.253 391 G HA3 -0.245 3.715 3.960 0.001 0.000 0.253 391 G C 0.247 174.976 174.900 -0.284 0.000 0.979 391 G CA -0.080 44.556 45.100 -0.774 0.000 0.641 391 G HN 0.536 nan 8.290 nan 0.000 0.530 392 K N 0.735 120.957 120.400 -0.297 0.000 2.118 392 K HA 0.723 5.043 4.320 0.001 0.000 0.264 392 K C 0.769 177.170 176.600 -0.332 0.000 1.000 392 K CA 0.147 56.303 56.287 -0.217 0.000 0.929 392 K CB 1.419 33.755 32.500 -0.273 0.000 1.021 392 K HN 0.626 nan 8.250 nan 0.000 0.463 393 A N 1.284 123.853 122.820 -0.417 0.000 2.425 393 A HA 0.392 4.712 4.320 0.001 0.000 0.242 393 A C -0.317 176.925 177.584 -0.570 0.000 1.077 393 A CA -0.207 51.437 52.037 -0.655 0.000 0.781 393 A CB 0.487 18.927 19.000 -0.932 0.000 1.020 393 A HN 0.392 nan 8.150 nan 0.000 0.494 394 V N 3.521 123.136 119.914 -0.498 0.000 3.023 394 V HA 0.421 4.541 4.120 0.001 0.000 0.294 394 V C -2.488 173.431 176.094 -0.292 0.000 1.324 394 V CA -1.278 60.634 62.300 -0.646 0.000 0.979 394 V CB 2.765 33.862 31.823 -1.210 0.000 1.093 394 V HN 0.903 nan 8.190 nan 0.000 0.434 395 P HA 0.117 nan 4.420 nan 0.000 0.269 395 P C 0.638 178.095 177.300 0.261 0.000 1.215 395 P CA 0.525 63.690 63.100 0.108 0.000 0.780 395 P CB 0.992 32.763 31.700 0.119 0.000 0.898 396 A N 3.487 126.480 122.820 0.288 0.000 1.915 396 A HA -0.250 4.070 4.320 0.001 0.000 0.220 396 A C 1.357 179.176 177.584 0.392 0.000 1.198 396 A CA 2.658 54.889 52.037 0.324 0.000 0.647 396 A CB -1.540 17.588 19.000 0.214 0.000 0.825 396 A HN 0.683 nan 8.150 nan 0.000 0.456 397 D N -2.397 118.192 120.400 0.315 0.000 2.342 397 D HA 0.155 4.795 4.640 0.001 0.000 0.221 397 D C 0.356 176.867 176.300 0.351 0.000 1.101 397 D CA -0.665 53.501 54.000 0.277 0.000 0.837 397 D CB -0.798 40.099 40.800 0.162 0.000 0.938 397 D HN 0.290 nan 8.370 nan 0.000 0.508 398 F N 2.553 122.662 119.950 0.266 0.000 2.604 398 F HA -0.049 4.478 4.527 0.001 0.000 0.390 398 F C 0.915 176.856 175.800 0.234 0.000 1.053 398 F CA 0.289 58.376 58.000 0.146 0.000 1.256 398 F CB 0.114 39.039 39.000 -0.126 0.000 0.996 398 F HN -0.020 nan 8.300 nan 0.000 0.564 399 N N 4.371 122.694 118.700 -0.629 0.000 2.702 399 N HA -0.239 4.501 4.740 0.001 0.000 0.255 399 N C 1.164 176.608 175.510 -0.111 0.000 0.983 399 N CA 1.245 54.010 53.050 -0.475 0.000 0.768 399 N CB -1.169 36.893 38.487 -0.709 0.000 0.918 399 N HN 1.249 nan 8.380 nan 0.000 0.540 400 G N -2.294 106.495 108.800 -0.019 0.000 2.412 400 G HA2 -0.340 3.621 3.960 0.001 0.000 0.252 400 G HA3 -0.340 3.621 3.960 0.001 0.000 0.252 400 G C 0.809 175.741 174.900 0.053 0.000 1.038 400 G CA 1.141 46.253 45.100 0.021 0.000 0.628 400 G HN 0.862 nan 8.290 nan 0.000 0.531 401 G N -0.175 108.685 108.800 0.100 0.000 2.468 401 G HA2 0.612 4.572 3.960 0.001 0.000 0.264 401 G HA3 0.612 4.572 3.960 0.001 0.000 0.264 401 G C 0.355 175.209 174.900 -0.078 0.000 1.460 401 G CA 1.301 46.402 45.100 0.002 0.000 1.060 401 G HN 1.929 nan 8.290 nan 0.000 0.543 402 S N -1.827 113.584 115.700 -0.481 0.000 2.536 402 S HA 0.711 5.181 4.470 0.001 0.000 0.271 402 S C -1.464 172.617 174.600 -0.864 0.000 1.134 402 S CA -0.862 57.109 58.200 -0.381 0.000 0.897 402 S CB 1.639 64.754 63.200 -0.142 0.000 1.094 402 S HN 0.433 nan 8.310 nan 0.000 0.473 403 F N 0.967 120.974 119.950 0.095 0.000 2.547 403 F HA 0.862 5.390 4.527 0.001 0.000 0.316 403 F C 0.882 176.707 175.800 0.042 0.000 1.121 403 F CA 0.413 58.457 58.000 0.073 0.000 0.911 403 F CB 2.046 41.091 39.000 0.076 0.000 1.179 403 F HN 1.351 nan 8.300 nan 0.000 0.443 404 G N 2.215 111.089 108.800 0.124 0.000 2.661 404 G HA2 -0.167 3.793 3.960 0.001 0.000 0.685 404 G HA3 -0.167 3.793 3.960 0.001 0.000 0.685 404 G C -0.019 174.886 174.900 0.009 0.000 1.298 404 G CA -0.981 44.126 45.100 0.012 0.000 0.855 404 G HN 0.744 nan 8.290 nan 0.000 0.560 405 R N 0.709 121.189 120.500 -0.034 0.000 2.323 405 R HA 0.410 4.750 4.340 0.001 0.000 0.198 405 R C 1.768 178.232 176.300 0.273 0.000 0.988 405 R CA 1.444 57.549 56.100 0.008 0.000 1.041 405 R CB -0.235 29.861 30.300 -0.339 0.000 0.926 405 R HN 2.243 nan 8.270 nan 0.000 0.476 406 G N 1.161 110.099 108.800 0.231 0.000 2.545 406 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 406 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 406 G C -1.416 173.624 174.900 0.233 0.000 1.314 406 G CA -0.166 45.071 45.100 0.229 0.000 0.906 406 G HN 0.278 nan 8.290 nan 0.000 0.563 407 D N 0.102 120.536 120.400 0.056 0.000 2.440 407 D HA 0.686 5.327 4.640 0.001 0.000 0.252 407 D C 0.025 176.133 176.300 -0.321 0.000 1.180 407 D CA 0.628 54.562 54.000 -0.110 0.000 0.894 407 D CB 1.153 41.930 40.800 -0.039 0.000 1.111 407 D HN 0.673 nan 8.370 nan 0.000 0.544 408 S N 2.749 117.936 115.700 -0.855 0.000 3.070 408 S HA 0.617 5.087 4.470 0.001 0.000 0.320 408 S C -1.818 171.951 174.600 -1.385 0.000 1.215 408 S CA -0.474 57.148 58.200 -0.964 0.000 0.956 408 S CB 1.277 64.088 63.200 -0.648 0.000 1.337 408 S HN 0.441 nan 8.310 nan 0.000 0.639 409 D N 0.130 119.849 120.400 -1.135 0.000 2.615 409 D HA 0.794 5.434 4.640 0.001 0.000 0.267 409 D C -1.621 174.398 176.300 -0.467 0.000 1.236 409 D CA 0.038 53.522 54.000 -0.860 0.000 0.839 409 D CB 2.023 42.639 40.800 -0.305 0.000 1.380 409 D HN 0.404 nan 8.370 nan 0.000 0.433 410 E N -0.080 119.939 120.200 -0.302 0.000 2.405 410 E HA 0.407 4.758 4.350 0.001 0.000 0.283 410 E C -1.883 174.822 176.600 0.176 0.000 1.140 410 E CA -0.830 55.610 56.400 0.067 0.000 0.904 410 E CB 0.577 30.417 29.700 0.235 0.000 1.209 410 E HN 0.404 nan 8.360 nan 0.000 0.428 411 W N 2.774 124.211 121.300 0.228 0.000 3.022 411 W HA 0.804 5.465 4.660 0.000 0.000 0.335 411 W C -1.150 175.643 176.519 0.457 0.000 1.133 411 W CA -0.399 57.162 57.345 0.360 0.000 1.219 411 W CB 0.734 30.433 29.460 0.399 0.000 1.409 411 W HN 0.700 nan 8.180 nan 0.000 0.507 412 T N 0.084 114.966 114.554 0.546 0.000 2.858 412 T HA 0.915 5.265 4.350 0.001 0.000 0.285 412 T C -0.983 174.049 174.700 0.553 0.000 1.052 412 T CA -0.609 61.655 62.100 0.273 0.000 1.009 412 T CB 2.505 71.552 68.868 0.299 0.000 1.241 412 T HN 0.926 nan 8.240 nan 0.000 0.542 413 F N -2.804 117.261 119.950 0.192 0.000 2.769 413 F HA 0.815 5.343 4.527 0.000 0.000 0.313 413 F C -0.336 175.333 175.800 -0.218 0.000 1.146 413 F CA -0.399 57.520 58.000 -0.134 0.000 0.934 413 F CB 1.017 40.039 39.000 0.037 0.000 1.283 413 F HN 1.151 nan 8.300 nan 0.000 0.443 414 G N 0.052 108.471 108.800 -0.634 0.000 2.356 414 G HA2 0.745 4.705 3.960 0.001 0.000 0.281 414 G HA3 0.745 4.705 3.960 0.001 0.000 0.281 414 G C -2.308 172.574 174.900 -0.030 0.000 1.246 414 G CA -0.215 44.868 45.100 -0.028 0.000 0.889 414 G HN 1.729 nan 8.290 nan 0.000 0.486 415 A N -0.692 122.313 122.820 0.308 0.000 2.475 415 A HA 0.934 5.254 4.320 0.001 0.000 0.301 415 A C -0.625 177.178 177.584 0.366 0.000 1.059 415 A CA 0.064 52.305 52.037 0.341 0.000 0.710 415 A CB 2.106 21.255 19.000 0.248 0.000 1.288 415 A HN 1.327 nan 8.150 nan 0.000 0.408 416 Q N 0.720 120.720 119.800 0.333 0.000 2.472 416 Q HA 0.626 4.966 4.340 0.001 0.000 0.281 416 Q C -1.782 174.317 176.000 0.165 0.000 0.997 416 Q CA -0.771 55.166 55.803 0.223 0.000 0.828 416 Q CB 1.689 30.556 28.738 0.214 0.000 1.443 416 Q HN 1.137 nan 8.270 nan 0.000 0.390 417 M N 0.560 120.220 119.600 0.100 0.000 2.578 417 M HA 0.699 5.179 4.480 0.001 0.000 0.321 417 M C -1.111 175.214 176.300 0.041 0.000 1.182 417 M CA -0.270 55.069 55.300 0.064 0.000 0.965 417 M CB 1.963 34.575 32.600 0.021 0.000 1.694 417 M HN 0.601 nan 8.290 nan 0.000 0.461 418 E N 2.132 122.340 120.200 0.013 0.000 2.356 418 E HA 0.822 5.173 4.350 0.001 0.000 0.275 418 E C -2.004 174.530 176.600 -0.109 0.000 0.904 418 E CA -0.929 55.462 56.400 -0.016 0.000 0.757 418 E CB 2.488 32.243 29.700 0.091 0.000 1.232 418 E HN 0.965 nan 8.360 nan 0.000 0.442 419 I N 3.180 123.653 120.570 -0.162 0.000 2.752 419 I HA 0.459 4.629 4.170 0.001 0.000 0.290 419 I C -2.130 174.074 176.117 0.146 0.000 1.507 419 I CA -0.574 60.652 61.300 -0.123 0.000 1.038 419 I CB 0.911 38.880 38.000 -0.051 0.000 1.390 419 I HN 0.717 nan 8.210 nan 0.000 0.435 420 W N 5.949 127.409 121.300 0.267 0.000 2.761 420 W HA 0.883 5.543 4.660 0.001 0.000 0.340 420 W C -1.435 175.295 176.519 0.351 0.000 1.072 420 W CA -0.656 56.866 57.345 0.295 0.000 1.215 420 W CB 0.249 29.869 29.460 0.266 0.000 1.420 420 W HN 0.696 nan 8.180 nan 0.000 0.519 421 W N 0.000 121.464 121.300 0.273 0.000 2.388 421 W HA 0.000 4.660 4.660 0.001 0.000 0.303 421 W CA 0.000 57.448 57.345 0.172 0.000 1.226 421 W CB 0.000 29.463 29.460 0.005 0.000 1.126 421 W HN 0.000 nan 8.180 nan 0.000 0.535