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 2ch5_1_C DATA FIRST_RESID -2 DATA SEQUENCE PQFMAAIYGG VEGGGTRSEV LLVSEDGKIL AEADGLSTNH WLIGTDKCVE DATA SEQUENCE RINEMVNRAK RKAGVDPLVP LRSLGLSLSG GDQEDAGRIL IEELRDRFPY DATA SEQUENCE LSESYLITTD AAGSIATATP DGGVVLISGT GSNCRLINPD GSESGCGGWG DATA SEQUENCE HMMGDEGSAY WIAHQAVKIV FDSIDNLEAA PHDIGYVKQA MFHYFQVPDR DATA SEQUENCE LGILTHLYRD FDKCRFAGFC RKIAEGAQQG DPLSRYIFRK AGEMLGRHIV DATA SEQUENCE AVLPEIDPVL FQGKIGLPIL CVGSVWKSWE LLKEGFLLAL TQGREXXXXX DATA SEQUENCE FFSSFTLMKL RHSSALGGAS LGARHIGHLL PMDYSANAIA FYSYTFS 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.214 177.300 -0.143 0.000 1.155 -2 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 -2 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 -1 Q N -1.135 118.515 119.800 -0.250 0.000 2.570 -1 Q HA 0.312 4.652 4.340 0.000 0.000 0.222 -1 Q C 1.128 176.836 176.000 -0.487 0.000 0.769 -1 Q CA 0.796 56.317 55.803 -0.471 0.000 0.934 -1 Q CB 0.173 28.420 28.738 -0.817 0.000 1.309 -1 Q HN 0.192 nan 8.270 nan 0.000 0.565 0 F N 0.116 120.048 119.950 -0.030 0.000 2.446 0 F HA 0.184 4.711 4.527 0.000 0.000 0.292 0 F C 2.232 178.010 175.800 -0.035 0.000 1.096 0 F CA 0.679 58.659 58.000 -0.033 0.000 1.438 0 F CB -0.256 38.729 39.000 -0.026 0.000 1.107 0 F HN -0.005 nan 8.300 nan 0.000 0.546 1 M N -0.237 119.423 119.600 0.100 0.000 2.319 1 M HA 0.104 4.584 4.480 0.000 0.000 0.265 1 M C 0.891 177.197 176.300 0.009 0.000 1.068 1 M CA 0.677 56.010 55.300 0.054 0.000 1.118 1 M CB -0.258 32.368 32.600 0.043 0.000 1.395 1 M HN 0.041 nan 8.290 nan 0.000 0.435 2 A N 0.360 123.167 122.820 -0.020 0.000 2.322 2 A HA 0.801 5.121 4.320 0.000 0.000 0.327 2 A C -0.321 177.206 177.584 -0.095 0.000 1.134 2 A CA -0.850 51.159 52.037 -0.047 0.000 0.831 2 A CB 0.562 19.540 19.000 -0.036 0.000 1.288 2 A HN 0.289 nan 8.150 nan 0.000 0.472 3 A N 0.396 123.132 122.820 -0.139 0.000 2.498 3 A HA 0.526 4.847 4.320 0.000 0.000 0.239 3 A C -0.179 177.181 177.584 -0.373 0.000 1.068 3 A CA 0.291 52.147 52.037 -0.302 0.000 0.766 3 A CB -0.367 18.394 19.000 -0.397 0.000 1.003 3 A HN 0.676 nan 8.150 nan 0.000 0.497 4 I N 1.326 121.605 120.570 -0.485 0.000 2.465 4 I HA 0.337 4.507 4.170 0.000 0.000 0.291 4 I C -1.346 174.448 176.117 -0.538 0.000 1.014 4 I CA -0.380 60.706 61.300 -0.357 0.000 1.093 4 I CB 1.677 39.561 38.000 -0.193 0.000 1.267 4 I HN 0.605 nan 8.210 nan 0.000 0.431 5 Y N 3.503 123.778 120.300 -0.042 0.000 2.335 5 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 5 Y C 0.711 176.593 175.900 -0.029 0.000 0.977 5 Y CA -0.686 57.399 58.100 -0.026 0.000 1.114 5 Y CB 2.037 40.502 38.460 0.009 0.000 1.182 5 Y HN 0.569 nan 8.280 nan 0.000 0.463 6 G N 0.738 109.586 108.800 0.081 0.000 2.410 6 G HA2 0.611 4.571 3.960 0.000 0.000 0.330 6 G HA3 0.611 4.571 3.960 0.000 0.000 0.330 6 G C -0.644 174.289 174.900 0.056 0.000 1.142 6 G CA -0.888 44.236 45.100 0.040 0.000 0.902 6 G HN 0.845 nan 8.290 nan 0.000 0.491 7 G N -1.122 107.702 108.800 0.041 0.000 2.638 7 G HA2 0.556 4.516 3.960 0.000 0.000 0.302 7 G HA3 0.556 4.516 3.960 0.000 0.000 0.302 7 G C -1.532 173.388 174.900 0.034 0.000 1.365 7 G CA -0.410 44.714 45.100 0.039 0.000 0.987 7 G HN 0.790 nan 8.290 nan 0.000 0.495 8 V N 1.935 121.872 119.914 0.039 0.000 2.483 8 V HA 0.403 4.523 4.120 0.000 0.000 0.297 8 V C -0.309 175.809 176.094 0.040 0.000 1.027 8 V CA -0.909 61.414 62.300 0.038 0.000 0.855 8 V CB 1.718 33.567 31.823 0.043 0.000 0.995 8 V HN 0.810 nan 8.190 nan 0.000 0.424 9 E N 3.702 123.925 120.200 0.039 0.000 2.130 9 E HA 0.414 4.764 4.350 0.000 0.000 0.284 9 E C 0.242 176.868 176.600 0.043 0.000 1.018 9 E CA -0.185 56.240 56.400 0.042 0.000 0.817 9 E CB 1.599 31.325 29.700 0.043 0.000 1.078 9 E HN 0.835 nan 8.360 nan 0.000 0.396 10 G N 3.464 112.292 108.800 0.046 0.000 4.864 10 G HA2 0.397 4.358 3.960 0.000 0.000 0.280 10 G HA3 0.397 4.358 3.960 0.000 0.000 0.280 10 G C -0.054 174.878 174.900 0.053 0.000 1.239 10 G CA -0.084 45.044 45.100 0.048 0.000 0.951 10 G HN 0.494 nan 8.290 nan 0.000 0.583 11 G N -0.754 108.079 108.800 0.055 0.000 2.420 11 G HA2 0.752 4.712 3.960 0.000 0.000 0.331 11 G HA3 0.752 4.712 3.960 0.000 0.000 0.331 11 G C 0.511 175.448 174.900 0.061 0.000 1.168 11 G CA 0.064 45.201 45.100 0.061 0.000 0.936 11 G HN 1.304 nan 8.290 nan 0.000 0.479 12 G N 0.049 108.889 108.800 0.066 0.000 2.484 12 G HA2 -0.107 3.853 3.960 0.000 0.000 0.225 12 G HA3 -0.107 3.853 3.960 0.000 0.000 0.225 12 G C 1.208 176.144 174.900 0.060 0.000 1.250 12 G CA 0.882 46.022 45.100 0.067 0.000 0.926 12 G HN 1.437 nan 8.290 nan 0.000 0.581 13 T N 0.645 115.234 114.554 0.057 0.000 2.867 13 T HA 0.149 4.499 4.350 0.000 0.000 0.268 13 T C 1.196 175.921 174.700 0.042 0.000 1.057 13 T CA 2.414 64.544 62.100 0.050 0.000 1.136 13 T CB -0.380 68.518 68.868 0.050 0.000 0.874 13 T HN 0.997 nan 8.240 nan 0.000 0.466 14 R N -1.029 119.497 120.500 0.042 0.000 2.870 14 R HA 0.721 5.062 4.340 0.000 0.000 0.262 14 R C -1.345 174.978 176.300 0.038 0.000 1.112 14 R CA -0.932 55.190 56.100 0.037 0.000 0.976 14 R CB 1.122 31.441 30.300 0.032 0.000 1.261 14 R HN 0.015 nan 8.270 nan 0.000 0.453 15 S N -0.861 114.859 115.700 0.033 0.000 2.638 15 S HA 0.463 4.933 4.470 0.000 0.000 0.302 15 S C -1.321 173.297 174.600 0.029 0.000 1.096 15 S CA -0.811 57.409 58.200 0.034 0.000 0.953 15 S CB 1.886 65.105 63.200 0.032 0.000 1.107 15 S HN 0.575 nan 8.310 nan 0.000 0.503 16 E N 0.503 120.721 120.200 0.030 0.000 2.314 16 E HA 0.610 4.960 4.350 0.000 0.000 0.272 16 E C -1.897 174.718 176.600 0.025 0.000 0.884 16 E CA -0.650 55.766 56.400 0.026 0.000 0.753 16 E CB 2.015 31.733 29.700 0.030 0.000 1.213 16 E HN 0.359 nan 8.360 nan 0.000 0.432 17 V N 5.095 125.020 119.914 0.018 0.000 2.513 17 V HA 0.567 4.687 4.120 0.000 0.000 0.299 17 V C -1.545 174.555 176.094 0.010 0.000 1.035 17 V CA -0.533 61.776 62.300 0.015 0.000 0.889 17 V CB 1.369 33.197 31.823 0.009 0.000 0.988 17 V HN 0.586 nan 8.190 nan 0.000 0.440 18 L N 6.636 127.864 121.223 0.010 0.000 2.365 18 L HA 0.628 4.968 4.340 0.000 0.000 0.273 18 L C -0.446 176.424 176.870 0.000 0.000 1.000 18 L CA -0.187 54.653 54.840 -0.000 0.000 0.819 18 L CB 1.898 43.953 42.059 -0.007 0.000 1.284 18 L HN 0.556 nan 8.230 nan 0.000 0.418 19 L N 3.712 124.929 121.223 -0.010 0.000 2.307 19 L HA 0.767 5.107 4.340 0.000 0.000 0.284 19 L C -0.794 176.071 176.870 -0.008 0.000 1.023 19 L CA -0.874 53.960 54.840 -0.009 0.000 0.810 19 L CB 1.832 43.874 42.059 -0.029 0.000 1.231 19 L HN 0.230 nan 8.230 nan 0.000 0.423 20 V N 0.821 120.750 119.914 0.025 0.000 2.735 20 V HA 0.395 4.515 4.120 0.000 0.000 0.310 20 V C 0.217 176.358 176.094 0.079 0.000 1.061 20 V CA -0.768 61.553 62.300 0.034 0.000 0.913 20 V CB 2.018 33.865 31.823 0.041 0.000 1.005 20 V HN 0.915 nan 8.190 nan 0.000 0.428 21 S N 1.635 117.362 115.700 0.044 0.000 2.600 21 S HA 0.132 4.602 4.470 0.000 0.000 0.265 21 S C 1.099 175.802 174.600 0.171 0.000 1.325 21 S CA 0.356 58.592 58.200 0.060 0.000 1.002 21 S CB 0.826 64.031 63.200 0.009 0.000 0.921 21 S HN 0.917 nan 8.310 nan 0.000 0.554 22 E N 0.483 120.797 120.200 0.190 0.000 2.187 22 E HA -0.252 4.098 4.350 0.000 0.000 0.199 22 E C 0.350 177.090 176.600 0.233 0.000 1.004 22 E CA 1.678 58.230 56.400 0.252 0.000 0.813 22 E CB -0.203 29.544 29.700 0.079 0.000 0.736 22 E HN 0.735 nan 8.360 nan 0.000 0.468 23 D N -1.317 119.151 120.400 0.114 0.000 2.340 23 D HA 0.086 4.726 4.640 0.000 0.000 0.220 23 D C 0.959 177.270 176.300 0.019 0.000 1.039 23 D CA 0.879 54.917 54.000 0.065 0.000 0.866 23 D CB 0.678 41.497 40.800 0.032 0.000 0.913 23 D HN 0.396 nan 8.370 nan 0.000 0.523 24 G N 1.454 110.266 108.800 0.020 0.000 2.141 24 G HA2 -0.290 3.670 3.960 0.000 0.000 0.231 24 G HA3 -0.290 3.670 3.960 0.000 0.000 0.231 24 G C 0.375 175.242 174.900 -0.056 0.000 0.984 24 G CA -0.027 45.051 45.100 -0.037 0.000 0.660 24 G HN 0.374 nan 8.290 nan 0.000 0.525 25 K N 0.851 121.230 120.400 -0.034 0.000 2.258 25 K HA 0.588 4.908 4.320 0.000 0.000 0.284 25 K C 0.766 177.334 176.600 -0.054 0.000 1.051 25 K CA -0.871 55.386 56.287 -0.049 0.000 0.923 25 K CB 0.242 32.720 32.500 -0.035 0.000 1.046 25 K HN 0.226 nan 8.250 nan 0.000 0.474 26 I N 6.527 127.049 120.570 -0.079 0.000 2.587 26 I HA -0.083 4.088 4.170 0.000 0.000 0.284 26 I C 1.004 177.090 176.117 -0.052 0.000 1.134 26 I CA 0.097 61.352 61.300 -0.074 0.000 1.410 26 I CB 0.558 38.492 38.000 -0.109 0.000 1.392 26 I HN 0.683 nan 8.210 nan 0.000 0.545 27 L N 6.326 127.521 121.223 -0.046 0.000 2.408 27 L HA 0.444 4.784 4.340 0.000 0.000 0.215 27 L C 0.751 177.595 176.870 -0.043 0.000 1.081 27 L CA 0.143 54.953 54.840 -0.051 0.000 0.840 27 L CB 0.011 42.031 42.059 -0.064 0.000 1.002 27 L HN 0.779 nan 8.230 nan 0.000 0.468 28 A N 0.436 123.235 122.820 -0.034 0.000 2.583 28 A HA 0.601 4.921 4.320 0.000 0.000 0.292 28 A C -1.557 176.017 177.584 -0.016 0.000 1.045 28 A CA -0.619 51.403 52.037 -0.025 0.000 0.672 28 A CB 1.235 20.218 19.000 -0.028 0.000 1.283 28 A HN 0.101 nan 8.150 nan 0.000 0.419 29 E N 0.062 120.257 120.200 -0.008 0.000 2.413 29 E HA 0.812 5.162 4.350 0.000 0.000 0.277 29 E C -0.729 175.872 176.600 0.001 0.000 0.958 29 E CA -0.779 55.621 56.400 -0.000 0.000 0.779 29 E CB 2.249 31.954 29.700 0.008 0.000 1.278 29 E HN 1.991 nan 8.360 nan 0.000 0.456 30 A N 1.839 124.661 122.820 0.005 0.000 2.589 30 A HA 0.482 4.802 4.320 0.000 0.000 0.296 30 A C -1.640 175.949 177.584 0.009 0.000 1.062 30 A CA -0.913 51.127 52.037 0.004 0.000 0.686 30 A CB 1.556 20.555 19.000 -0.002 0.000 1.282 30 A HN 0.587 nan 8.150 nan 0.000 0.404 31 D N 0.218 120.624 120.400 0.010 0.000 2.329 31 D HA 0.612 5.252 4.640 0.000 0.000 0.246 31 D C 0.528 176.834 176.300 0.010 0.000 1.111 31 D CA 0.878 54.886 54.000 0.013 0.000 0.941 31 D CB 1.687 42.496 40.800 0.014 0.000 1.169 31 D HN 0.874 nan 8.370 nan 0.000 0.441 32 G N -0.430 108.379 108.800 0.014 0.000 2.725 32 G HA2 0.571 4.531 3.960 0.000 0.000 0.288 32 G HA3 0.571 4.531 3.960 0.000 0.000 0.288 32 G C -0.660 174.251 174.900 0.017 0.000 1.399 32 G CA -0.714 44.393 45.100 0.012 0.000 0.859 32 G HN 0.340 nan 8.290 nan 0.000 0.479 33 L N 0.467 121.700 121.223 0.017 0.000 2.479 33 L HA 0.376 4.716 4.340 0.000 0.000 0.248 33 L C 1.353 178.240 176.870 0.029 0.000 1.205 33 L CA -0.688 54.166 54.840 0.022 0.000 0.817 33 L CB 0.805 42.877 42.059 0.021 0.000 1.162 33 L HN 0.682 nan 8.230 nan 0.000 0.486 34 S N -1.107 114.613 115.700 0.033 0.000 2.572 34 S HA 0.179 4.649 4.470 0.000 0.000 0.279 34 S C 0.291 174.916 174.600 0.042 0.000 1.341 34 S CA -0.288 57.935 58.200 0.039 0.000 1.043 34 S CB 0.804 64.028 63.200 0.042 0.000 0.887 34 S HN 0.728 nan 8.310 nan 0.000 0.516 35 T N -1.417 113.164 114.554 0.046 0.000 3.448 35 T HA 0.269 4.619 4.350 0.000 0.000 0.271 35 T C -0.299 174.431 174.700 0.051 0.000 1.002 35 T CA -0.785 61.343 62.100 0.048 0.000 0.995 35 T CB -0.592 68.302 68.868 0.044 0.000 1.153 35 T HN 0.576 nan 8.240 nan 0.000 0.510 36 N N 2.674 121.405 118.700 0.052 0.000 2.415 36 N HA 0.063 4.803 4.740 0.000 0.000 0.246 36 N C 1.392 176.908 175.510 0.009 0.000 1.078 36 N CA -0.384 52.687 53.050 0.034 0.000 0.942 36 N CB 0.507 39.043 38.487 0.081 0.000 1.140 36 N HN 0.647 nan 8.380 nan 0.000 0.501 37 H N 2.106 121.126 119.070 -0.083 0.000 2.457 37 H HA -0.062 4.494 4.556 0.000 0.000 0.294 37 H C 0.724 176.012 175.328 -0.066 0.000 1.064 37 H CA 0.763 56.728 56.048 -0.139 0.000 1.330 37 H CB -0.176 29.416 29.762 -0.284 0.000 1.395 37 H HN 0.582 nan 8.280 nan 0.000 0.541 38 W N 1.371 122.477 121.300 -0.323 0.000 2.363 38 W HA 0.007 4.667 4.660 0.000 0.000 0.296 38 W C 2.399 178.928 176.519 0.016 0.000 1.212 38 W CA 0.337 57.603 57.345 -0.132 0.000 1.260 38 W CB 0.029 29.377 29.460 -0.186 0.000 1.131 38 W HN 0.109 nan 8.180 nan 0.000 0.530 39 L N -0.670 120.700 121.223 0.246 0.000 2.253 39 L HA 0.186 4.526 4.340 0.000 0.000 0.205 39 L C 1.096 178.058 176.870 0.153 0.000 1.078 39 L CA 0.187 55.149 54.840 0.203 0.000 0.805 39 L CB -0.318 41.844 42.059 0.173 0.000 0.963 39 L HN -0.088 nan 8.230 nan 0.000 0.459 40 I N -3.318 117.326 120.570 0.124 0.000 3.133 40 I HA 0.674 4.844 4.170 0.000 0.000 0.311 40 I C 0.641 176.816 176.117 0.097 0.000 1.072 40 I CA -0.972 60.388 61.300 0.100 0.000 1.015 40 I CB 1.085 39.132 38.000 0.077 0.000 1.233 40 I HN -0.122 nan 8.210 nan 0.000 0.473 41 G N 0.770 109.617 108.800 0.078 0.000 2.690 41 G HA2 0.229 4.189 3.960 0.000 0.000 0.239 41 G HA3 0.229 4.189 3.960 0.000 0.000 0.239 41 G C 0.973 175.906 174.900 0.055 0.000 1.233 41 G CA 0.270 45.409 45.100 0.065 0.000 0.847 41 G HN 0.940 nan 8.290 nan 0.000 0.588 42 T N -1.395 113.173 114.554 0.022 0.000 2.833 42 T HA -0.145 4.205 4.350 0.000 0.000 0.269 42 T C 1.576 176.277 174.700 0.002 0.000 1.054 42 T CA 1.755 63.845 62.100 -0.016 0.000 1.135 42 T CB -0.193 68.623 68.868 -0.087 0.000 0.869 42 T HN 0.383 nan 8.240 nan 0.000 0.466 43 D N 1.552 121.959 120.400 0.012 0.000 2.104 43 D HA -0.057 4.583 4.640 0.000 0.000 0.194 43 D C 2.159 178.488 176.300 0.050 0.000 0.994 43 D CA 1.230 55.245 54.000 0.026 0.000 0.830 43 D CB -0.241 40.574 40.800 0.025 0.000 0.959 43 D HN 0.446 nan 8.370 nan 0.000 0.452 44 K N -0.143 120.287 120.400 0.049 0.000 2.148 44 K HA -0.071 4.249 4.320 0.000 0.000 0.204 44 K C 2.275 178.907 176.600 0.053 0.000 1.050 44 K CA 0.583 56.903 56.287 0.055 0.000 0.942 44 K CB -0.035 32.497 32.500 0.053 0.000 0.724 44 K HN 0.141 nan 8.250 nan 0.000 0.446 45 C N 0.010 119.339 119.300 0.048 0.000 2.413 45 C HA -0.109 4.351 4.460 0.000 0.000 0.276 45 C C 2.539 177.557 174.990 0.047 0.000 1.236 45 C CA 0.545 59.589 59.018 0.043 0.000 1.735 45 C CB -0.591 27.170 27.740 0.035 0.000 2.031 45 C HN 0.275 nan 8.230 nan 0.000 0.474 46 V N 0.736 120.686 119.914 0.059 0.000 2.295 46 V HA -0.241 3.879 4.120 0.000 0.000 0.246 46 V C 2.331 178.518 176.094 0.156 0.000 1.049 46 V CA 2.170 64.535 62.300 0.108 0.000 1.024 46 V CB -0.723 31.170 31.823 0.117 0.000 0.648 46 V HN 0.611 nan 8.190 nan 0.000 0.447 47 E N -0.313 119.977 120.200 0.150 0.000 2.077 47 E HA -0.227 4.123 4.350 0.000 0.000 0.193 47 E C 2.456 179.051 176.600 -0.008 0.000 0.989 47 E CA 1.233 57.699 56.400 0.109 0.000 0.800 47 E CB -0.170 29.600 29.700 0.116 0.000 0.746 47 E HN 0.478 nan 8.360 nan 0.000 0.452 48 R N 0.343 120.852 120.500 0.015 0.000 2.092 48 R HA -0.046 4.294 4.340 0.000 0.000 0.231 48 R C 2.296 178.585 176.300 -0.018 0.000 1.119 48 R CA 0.924 57.023 56.100 -0.001 0.000 0.970 48 R CB -0.178 30.134 30.300 0.019 0.000 0.864 48 R HN 0.165 nan 8.270 nan 0.000 0.440 49 I N 0.860 121.427 120.570 -0.005 0.000 2.179 49 I HA -0.324 3.846 4.170 0.000 0.000 0.242 49 I C 2.431 178.517 176.117 -0.051 0.000 1.088 49 I CA 1.273 62.572 61.300 -0.001 0.000 1.357 49 I CB -0.436 37.587 38.000 0.039 0.000 1.051 49 I HN 0.329 nan 8.210 nan 0.000 0.409 50 N N 0.682 119.295 118.700 -0.144 0.000 2.104 50 N HA -0.264 4.476 4.740 0.000 0.000 0.190 50 N C 1.952 177.310 175.510 -0.254 0.000 1.024 50 N CA 1.407 54.265 53.050 -0.320 0.000 0.853 50 N CB -0.015 37.890 38.487 -0.970 0.000 1.008 50 N HN 0.329 nan 8.380 nan 0.000 0.424 51 E N 1.483 121.559 120.200 -0.206 0.000 2.047 51 E HA -0.188 4.162 4.350 0.000 0.000 0.191 51 E C 2.251 178.804 176.600 -0.078 0.000 0.987 51 E CA 1.294 57.614 56.400 -0.133 0.000 0.799 51 E CB -0.210 29.437 29.700 -0.088 0.000 0.752 51 E HN 0.611 nan 8.360 nan 0.000 0.449 52 M N -0.757 118.810 119.600 -0.055 0.000 2.132 52 M HA -0.079 4.401 4.480 0.000 0.000 0.263 52 M C 2.147 178.430 176.300 -0.029 0.000 1.065 52 M CA 1.388 56.670 55.300 -0.030 0.000 1.122 52 M CB -0.584 32.008 32.600 -0.013 0.000 1.365 52 M HN -0.142 nan 8.290 nan 0.000 0.411 53 V N 2.362 122.256 119.914 -0.033 0.000 2.407 53 V HA -0.242 3.878 4.120 0.000 0.000 0.248 53 V C 2.181 178.256 176.094 -0.031 0.000 1.055 53 V CA 2.056 64.341 62.300 -0.025 0.000 1.049 53 V CB -1.246 30.570 31.823 -0.012 0.000 0.662 53 V HN 0.553 nan 8.190 nan 0.000 0.455 54 N N 0.122 118.793 118.700 -0.049 0.000 2.244 54 N HA -0.106 4.634 4.740 0.000 0.000 0.183 54 N C 1.969 177.462 175.510 -0.029 0.000 1.016 54 N CA 1.110 54.136 53.050 -0.040 0.000 0.866 54 N CB -0.329 38.123 38.487 -0.058 0.000 0.980 54 N HN 0.466 nan 8.380 nan 0.000 0.430 55 R N 0.565 121.048 120.500 -0.029 0.000 2.081 55 R HA 0.012 4.352 4.340 0.000 0.000 0.235 55 R C 2.112 178.403 176.300 -0.016 0.000 1.131 55 R CA 1.295 57.383 56.100 -0.019 0.000 0.960 55 R CB -0.259 30.031 30.300 -0.016 0.000 0.856 55 R HN 0.182 nan 8.270 nan 0.000 0.436 56 A N 1.383 124.192 122.820 -0.017 0.000 1.898 56 A HA -0.179 4.141 4.320 0.000 0.000 0.216 56 A C 1.906 179.478 177.584 -0.021 0.000 1.181 56 A CA 1.319 53.345 52.037 -0.017 0.000 0.620 56 A CB -0.246 18.745 19.000 -0.016 0.000 0.819 56 A HN 0.197 nan 8.150 nan 0.000 0.442 57 K N -0.813 119.575 120.400 -0.021 0.000 2.032 57 K HA -0.151 4.169 4.320 0.000 0.000 0.209 57 K C 2.272 178.864 176.600 -0.014 0.000 1.048 57 K CA 1.395 57.669 56.287 -0.021 0.000 0.927 57 K CB -0.171 32.322 32.500 -0.013 0.000 0.712 57 K HN 0.207 nan 8.250 nan 0.000 0.441 58 R N 1.273 121.768 120.500 -0.009 0.000 2.075 58 R HA -0.056 4.284 4.340 0.000 0.000 0.232 58 R C 2.007 178.304 176.300 -0.004 0.000 1.126 58 R CA 1.262 57.361 56.100 -0.002 0.000 0.963 58 R CB -0.409 29.890 30.300 -0.002 0.000 0.858 58 R HN 0.241 nan 8.270 nan 0.000 0.435 59 K N 0.381 120.775 120.400 -0.010 0.000 2.063 59 K HA -0.070 4.250 4.320 0.000 0.000 0.208 59 K C 1.998 178.585 176.600 -0.022 0.000 1.048 59 K CA 1.619 57.898 56.287 -0.013 0.000 0.928 59 K CB -0.139 32.353 32.500 -0.013 0.000 0.713 59 K HN 0.145 nan 8.250 nan 0.000 0.442 60 A N 0.097 122.897 122.820 -0.033 0.000 2.014 60 A HA 0.085 4.405 4.320 0.000 0.000 0.218 60 A C 1.504 179.042 177.584 -0.076 0.000 1.163 60 A CA 1.245 53.246 52.037 -0.059 0.000 0.652 60 A CB -0.306 18.650 19.000 -0.072 0.000 0.808 60 A HN 0.448 nan 8.150 nan 0.000 0.449 61 G N -1.583 107.196 108.800 -0.035 0.000 2.130 61 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 61 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 61 G C 0.099 175.026 174.900 0.044 0.000 0.999 61 G CA -0.008 45.096 45.100 0.008 0.000 0.686 61 G HN 0.761 nan 8.290 nan 0.000 0.515 62 V N 1.055 120.976 119.914 0.011 0.000 2.655 62 V HA 0.244 4.364 4.120 0.000 0.000 0.300 62 V C 0.892 177.084 176.094 0.163 0.000 1.044 62 V CA -0.205 62.134 62.300 0.065 0.000 1.095 62 V CB 0.981 32.807 31.823 0.005 0.000 0.952 62 V HN 0.331 nan 8.190 nan 0.000 0.485 63 D N 5.286 125.841 120.400 0.258 0.000 2.382 63 D HA 0.231 4.871 4.640 0.000 0.000 0.240 63 D C -2.270 174.054 176.300 0.040 0.000 1.146 63 D CA -1.098 52.980 54.000 0.130 0.000 0.897 63 D CB 0.623 41.454 40.800 0.051 0.000 1.197 63 D HN 0.362 nan 8.370 nan 0.000 0.432 64 P HA 0.088 nan 4.420 nan 0.000 0.266 64 P C 0.328 177.574 177.300 -0.089 0.000 1.195 64 P CA 0.083 63.157 63.100 -0.043 0.000 0.768 64 P CB 0.394 32.060 31.700 -0.057 0.000 0.838 65 L N -0.844 120.308 121.223 -0.119 0.000 4.496 65 L HA -0.180 4.160 4.340 0.000 0.000 0.419 65 L C -0.206 176.623 176.870 -0.068 0.000 1.139 65 L CA 0.084 54.773 54.840 -0.253 0.000 0.975 65 L CB -2.178 39.522 42.059 -0.599 0.000 2.099 65 L HN 0.164 nan 8.230 nan 0.000 0.818 66 V N 1.580 121.502 119.914 0.013 0.000 2.383 66 V HA 0.388 4.508 4.120 0.000 0.000 0.275 66 V C -1.394 174.743 176.094 0.071 0.000 1.036 66 V CA -1.051 61.283 62.300 0.057 0.000 0.889 66 V CB 1.426 33.281 31.823 0.052 0.000 0.985 66 V HN -0.039 nan 8.190 nan 0.000 0.459 67 P HA 0.294 nan 4.420 nan 0.000 0.277 67 P C -0.328 176.951 177.300 -0.035 0.000 1.240 67 P CA -0.460 62.668 63.100 0.046 0.000 0.798 67 P CB 1.014 32.742 31.700 0.047 0.000 0.979 68 L N 1.585 122.763 121.223 -0.076 0.000 2.482 68 L HA 0.123 4.463 4.340 0.000 0.000 0.273 68 L C 2.337 179.094 176.870 -0.190 0.000 1.228 68 L CA -0.231 54.520 54.840 -0.148 0.000 0.827 68 L CB -0.065 41.902 42.059 -0.153 0.000 1.099 68 L HN 0.423 nan 8.230 nan 0.000 0.494 69 R N 1.347 121.670 120.500 -0.296 0.000 2.066 69 R HA -0.055 4.285 4.340 0.000 0.000 0.232 69 R C 0.338 176.526 176.300 -0.186 0.000 1.131 69 R CA 1.417 57.343 56.100 -0.290 0.000 0.955 69 R CB 0.074 30.058 30.300 -0.527 0.000 0.851 69 R HN 0.840 nan 8.270 nan 0.000 0.432 70 S N -1.538 114.059 115.700 -0.171 0.000 2.607 70 S HA 0.577 5.047 4.470 0.000 0.000 0.273 70 S C -1.562 172.998 174.600 -0.067 0.000 1.148 70 S CA -1.055 57.113 58.200 -0.053 0.000 0.833 70 S CB 1.732 65.039 63.200 0.180 0.000 1.130 70 S HN 0.104 nan 8.310 nan 0.000 0.470 71 L N 1.331 122.483 121.223 -0.117 0.000 2.491 71 L HA 0.747 5.087 4.340 0.000 0.000 0.267 71 L C -0.101 176.772 176.870 0.005 0.000 0.971 71 L CA 0.057 54.853 54.840 -0.072 0.000 0.857 71 L CB 1.249 43.211 42.059 -0.162 0.000 1.226 71 L HN 1.105 nan 8.230 nan 0.000 0.408 72 G N 5.805 114.627 108.800 0.037 0.000 2.338 72 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 72 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 72 G C -0.752 174.174 174.900 0.044 0.000 1.132 72 G CA -0.404 44.717 45.100 0.034 0.000 0.922 72 G HN 0.567 nan 8.290 nan 0.000 0.427 73 L N 3.211 124.462 121.223 0.047 0.000 2.272 73 L HA 0.300 4.640 4.340 0.000 0.000 0.284 73 L C 0.430 177.322 176.870 0.038 0.000 1.045 73 L CA -0.628 54.243 54.840 0.052 0.000 0.842 73 L CB 1.457 43.555 42.059 0.066 0.000 1.224 73 L HN 0.564 nan 8.230 nan 0.000 0.430 74 S N 4.638 120.362 115.700 0.039 0.000 2.695 74 S HA 0.614 5.084 4.470 0.000 0.000 0.275 74 S C -0.351 174.276 174.600 0.044 0.000 1.203 74 S CA -0.742 57.481 58.200 0.038 0.000 1.061 74 S CB 0.075 63.297 63.200 0.037 0.000 1.152 74 S HN 0.419 nan 8.310 nan 0.000 0.495 75 L N 1.635 122.886 121.223 0.047 0.000 2.331 75 L HA 0.500 4.840 4.340 0.000 0.000 0.275 75 L C 0.432 177.341 176.870 0.065 0.000 1.022 75 L CA -0.996 53.877 54.840 0.055 0.000 0.812 75 L CB 1.595 43.687 42.059 0.056 0.000 1.257 75 L HN 0.423 nan 8.230 nan 0.000 0.435 76 S N 1.214 116.955 115.700 0.069 0.000 2.575 76 S HA 0.176 4.646 4.470 0.000 0.000 0.295 76 S C 1.062 175.712 174.600 0.084 0.000 1.267 76 S CA 0.689 58.945 58.200 0.093 0.000 1.074 76 S CB 0.445 63.709 63.200 0.107 0.000 0.829 76 S HN 1.068 nan 8.310 nan 0.000 0.497 77 G N 2.897 111.809 108.800 0.186 0.000 2.155 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 77 G C 0.863 175.878 174.900 0.191 0.000 0.983 77 G CA 0.280 45.530 45.100 0.250 0.000 0.676 77 G HN 1.088 nan 8.290 nan 0.000 0.528 78 G N 0.788 109.662 108.800 0.122 0.000 2.625 78 G HA2 0.106 4.066 3.960 0.000 0.000 0.214 78 G HA3 0.106 4.066 3.960 0.000 0.000 0.214 78 G C 1.227 176.163 174.900 0.060 0.000 1.132 78 G CA 1.431 46.573 45.100 0.070 0.000 0.782 78 G HN 0.741 nan 8.290 nan 0.000 0.538 79 D N -0.576 119.886 120.400 0.103 0.000 2.355 79 D HA -0.038 4.602 4.640 0.000 0.000 0.218 79 D C 1.083 177.446 176.300 0.106 0.000 1.004 79 D CA 0.022 54.081 54.000 0.097 0.000 0.880 79 D CB -0.206 40.660 40.800 0.110 0.000 0.911 79 D HN 0.227 nan 8.370 nan 0.000 0.528 80 Q N 1.187 121.053 119.800 0.110 0.000 2.293 80 Q HA 0.009 4.349 4.340 0.000 0.000 0.263 80 Q C 0.806 176.791 176.000 -0.025 0.000 1.002 80 Q CA 0.019 55.869 55.803 0.078 0.000 0.910 80 Q CB 1.380 30.141 28.738 0.039 0.000 1.185 80 Q HN 0.328 nan 8.270 nan 0.000 0.401 81 E N 3.286 123.491 120.200 0.008 0.000 2.051 81 E HA -0.227 4.123 4.350 0.000 0.000 0.192 81 E C 0.291 176.858 176.600 -0.055 0.000 0.991 81 E CA 1.625 58.017 56.400 -0.013 0.000 0.799 81 E CB 0.398 30.106 29.700 0.014 0.000 0.748 81 E HN 0.641 nan 8.360 nan 0.000 0.449 82 D N 0.139 120.500 120.400 -0.065 0.000 2.097 82 D HA -0.084 4.556 4.640 0.000 0.000 0.197 82 D C 1.831 178.032 176.300 -0.165 0.000 0.984 82 D CA 1.443 55.390 54.000 -0.089 0.000 0.826 82 D CB -0.399 40.363 40.800 -0.063 0.000 0.973 82 D HN 0.306 nan 8.370 nan 0.000 0.460 83 A N 0.636 123.287 122.820 -0.283 0.000 1.902 83 A HA -0.038 4.282 4.320 0.000 0.000 0.217 83 A C 2.356 179.741 177.584 -0.332 0.000 1.181 83 A CA 2.136 53.893 52.037 -0.467 0.000 0.623 83 A CB -1.147 17.198 19.000 -1.092 0.000 0.818 83 A HN 0.305 nan 8.150 nan 0.000 0.443 84 G N -0.699 107.956 108.800 -0.241 0.000 2.418 84 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 84 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 84 G C 1.742 176.568 174.900 -0.125 0.000 1.158 84 G CA 1.038 46.047 45.100 -0.152 0.000 0.771 84 G HN 0.564 nan 8.290 nan 0.000 0.545 85 R N 0.048 120.483 120.500 -0.107 0.000 2.073 85 R HA -0.004 4.337 4.340 0.000 0.000 0.234 85 R C 2.579 178.816 176.300 -0.105 0.000 1.134 85 R CA 1.392 57.441 56.100 -0.086 0.000 0.952 85 R CB -0.359 29.903 30.300 -0.064 0.000 0.850 85 R HN 0.420 nan 8.270 nan 0.000 0.433 86 I N 0.909 121.407 120.570 -0.121 0.000 2.226 86 I HA -0.307 3.863 4.170 0.000 0.000 0.245 86 I C 2.283 178.320 176.117 -0.133 0.000 1.100 86 I CA 1.104 62.332 61.300 -0.119 0.000 1.374 86 I CB -0.201 37.725 38.000 -0.123 0.000 1.057 86 I HN 0.231 nan 8.210 nan 0.000 0.413 87 L N 0.322 121.453 121.223 -0.153 0.000 2.012 87 L HA -0.259 4.081 4.340 0.000 0.000 0.210 87 L C 2.499 179.245 176.870 -0.206 0.000 1.073 87 L CA 1.669 56.419 54.840 -0.149 0.000 0.748 87 L CB -0.458 41.518 42.059 -0.139 0.000 0.891 87 L HN 0.227 nan 8.230 nan 0.000 0.431 88 I N -0.702 119.725 120.570 -0.239 0.000 2.252 88 I HA -0.246 3.924 4.170 0.000 0.000 0.245 88 I C 2.433 178.368 176.117 -0.303 0.000 1.102 88 I CA 1.153 62.225 61.300 -0.379 0.000 1.385 88 I CB -0.337 37.513 38.000 -0.249 0.000 1.064 88 I HN 0.276 nan 8.210 nan 0.000 0.414 89 E N 0.673 120.766 120.200 -0.178 0.000 2.070 89 E HA -0.242 4.109 4.350 0.000 0.000 0.197 89 E C 2.130 178.646 176.600 -0.140 0.000 1.004 89 E CA 1.247 57.569 56.400 -0.130 0.000 0.805 89 E CB -0.024 29.618 29.700 -0.096 0.000 0.744 89 E HN 0.407 nan 8.360 nan 0.000 0.451 90 E N 0.343 120.458 120.200 -0.142 0.000 2.072 90 E HA -0.134 4.216 4.350 0.000 0.000 0.190 90 E C 2.157 178.676 176.600 -0.136 0.000 0.982 90 E CA 0.453 56.775 56.400 -0.130 0.000 0.803 90 E CB -0.141 29.501 29.700 -0.096 0.000 0.755 90 E HN 0.151 nan 8.360 nan 0.000 0.453 91 L N 1.261 122.401 121.223 -0.139 0.000 1.989 91 L HA -0.167 4.173 4.340 0.000 0.000 0.211 91 L C 2.389 179.236 176.870 -0.037 0.000 1.071 91 L CA 1.634 56.442 54.840 -0.053 0.000 0.749 91 L CB -0.966 40.909 42.059 -0.308 0.000 0.890 91 L HN 0.081 nan 8.230 nan 0.000 0.431 92 R N -0.625 119.792 120.500 -0.138 0.000 2.081 92 R HA -0.208 4.132 4.340 0.000 0.000 0.235 92 R C 1.958 178.217 176.300 -0.069 0.000 1.131 92 R CA 1.746 57.824 56.100 -0.036 0.000 0.960 92 R CB -0.391 29.883 30.300 -0.043 0.000 0.856 92 R HN 0.411 nan 8.270 nan 0.000 0.436 93 D N 0.138 120.467 120.400 -0.117 0.000 2.084 93 D HA -0.110 4.530 4.640 0.000 0.000 0.196 93 D C 1.920 178.091 176.300 -0.214 0.000 0.985 93 D CA 1.271 55.188 54.000 -0.139 0.000 0.826 93 D CB 0.208 40.928 40.800 -0.133 0.000 0.978 93 D HN 0.057 nan 8.370 nan 0.000 0.456 94 R N -1.308 118.980 120.500 -0.354 0.000 2.093 94 R HA 0.080 4.420 4.340 0.000 0.000 0.224 94 R C 0.279 176.090 176.300 -0.814 0.000 1.101 94 R CA 0.598 56.270 56.100 -0.714 0.000 0.979 94 R CB 0.073 29.712 30.300 -1.101 0.000 0.877 94 R HN 0.221 nan 8.270 nan 0.000 0.441 95 F N 0.959 120.917 119.950 0.013 0.000 2.622 95 F HA 0.303 4.830 4.527 0.000 0.000 0.338 95 F C -1.722 174.099 175.800 0.036 0.000 1.334 95 F CA -2.088 55.943 58.000 0.052 0.000 1.179 95 F CB 1.733 40.777 39.000 0.073 0.000 1.471 95 F HN -0.150 nan 8.300 nan 0.000 0.576 96 P HA -0.132 nan 4.420 nan 0.000 0.230 96 P C 0.480 177.623 177.300 -0.261 0.000 1.158 96 P CA 1.305 64.311 63.100 -0.156 0.000 0.769 96 P CB 0.014 31.506 31.700 -0.346 0.000 0.807 97 Y N -1.476 118.901 120.300 0.128 0.000 2.485 97 Y HA 0.162 4.712 4.550 0.000 0.000 0.260 97 Y C 2.069 178.017 175.900 0.080 0.000 1.173 97 Y CA -0.392 57.760 58.100 0.086 0.000 1.252 97 Y CB -0.406 38.095 38.460 0.069 0.000 1.123 97 Y HN -0.162 nan 8.280 nan 0.000 0.524 98 L N -0.748 120.611 121.223 0.227 0.000 2.007 98 L HA 0.060 4.400 4.340 0.000 0.000 0.205 98 L C 0.715 177.621 176.870 0.061 0.000 1.073 98 L CA 1.485 56.425 54.840 0.165 0.000 0.744 98 L CB -0.134 42.066 42.059 0.235 0.000 0.898 98 L HN 0.053 nan 8.230 nan 0.000 0.435 99 S N -2.207 113.499 115.700 0.009 0.000 2.535 99 S HA 0.277 4.747 4.470 0.000 0.000 0.272 99 S C 0.348 174.837 174.600 -0.185 0.000 1.149 99 S CA -0.593 57.483 58.200 -0.207 0.000 0.888 99 S CB 1.107 63.969 63.200 -0.564 0.000 1.110 99 S HN 0.359 nan 8.310 nan 0.000 0.463 100 E N 1.382 121.495 120.200 -0.145 0.000 2.150 100 E HA 0.060 4.410 4.350 0.000 0.000 0.193 100 E C 0.043 176.610 176.600 -0.055 0.000 0.985 100 E CA 0.630 56.990 56.400 -0.067 0.000 0.814 100 E CB 0.148 29.820 29.700 -0.048 0.000 0.752 100 E HN 0.440 nan 8.360 nan 0.000 0.466 101 S N -1.002 114.597 115.700 -0.169 0.000 2.569 101 S HA 0.556 5.026 4.470 0.000 0.000 0.280 101 S C -1.293 173.136 174.600 -0.285 0.000 1.111 101 S CA -0.740 57.438 58.200 -0.037 0.000 0.887 101 S CB 1.207 64.478 63.200 0.118 0.000 1.095 101 S HN 0.073 nan 8.310 nan 0.000 0.476 102 Y N 0.885 121.235 120.300 0.083 0.000 2.492 102 Y HA 0.610 5.160 4.550 0.000 0.000 0.346 102 Y C -0.635 175.096 175.900 -0.280 0.000 0.997 102 Y CA -0.899 57.178 58.100 -0.038 0.000 1.025 102 Y CB 1.463 39.909 38.460 -0.023 0.000 1.263 102 Y HN 0.418 nan 8.280 nan 0.000 0.454 103 L N 5.160 126.282 121.223 -0.168 0.000 2.381 103 L HA 0.603 4.943 4.340 0.000 0.000 0.274 103 L C -1.641 175.179 176.870 -0.082 0.000 0.988 103 L CA -0.939 53.709 54.840 -0.321 0.000 0.824 103 L CB 1.599 43.448 42.059 -0.350 0.000 1.263 103 L HN 0.767 nan 8.230 nan 0.000 0.410 104 I N 4.706 125.237 120.570 -0.066 0.000 2.339 104 I HA 0.509 4.679 4.170 0.000 0.000 0.290 104 I C -0.112 175.995 176.117 -0.015 0.000 0.994 104 I CA 0.451 61.737 61.300 -0.023 0.000 1.191 104 I CB 1.580 39.561 38.000 -0.031 0.000 1.343 104 I HN 0.724 nan 8.210 nan 0.000 0.458 105 T N 2.512 117.069 114.554 0.004 0.000 2.693 105 T HA 0.474 4.824 4.350 0.000 0.000 0.278 105 T C -0.095 174.624 174.700 0.032 0.000 0.994 105 T CA -0.787 61.324 62.100 0.018 0.000 1.033 105 T CB 1.016 69.895 68.868 0.019 0.000 1.342 105 T HN 0.432 nan 8.240 nan 0.000 0.538 106 T N 1.744 116.320 114.554 0.036 0.000 2.913 106 T HA 0.250 4.600 4.350 0.000 0.000 0.287 106 T C 1.046 175.770 174.700 0.040 0.000 1.008 106 T CA -0.388 61.739 62.100 0.044 0.000 1.067 106 T CB 0.780 69.672 68.868 0.041 0.000 0.996 106 T HN 0.793 nan 8.240 nan 0.000 0.513 107 D N 2.388 122.815 120.400 0.046 0.000 2.126 107 D HA -0.192 4.448 4.640 0.000 0.000 0.190 107 D C 2.095 178.417 176.300 0.036 0.000 1.001 107 D CA 1.684 55.710 54.000 0.044 0.000 0.841 107 D CB -0.863 39.967 40.800 0.050 0.000 0.949 107 D HN 0.532 nan 8.370 nan 0.000 0.446 108 A N 1.102 123.940 122.820 0.029 0.000 1.940 108 A HA 0.052 4.372 4.320 0.000 0.000 0.219 108 A C 2.468 180.061 177.584 0.016 0.000 1.176 108 A CA 2.787 54.836 52.037 0.020 0.000 0.631 108 A CB -1.042 17.963 19.000 0.008 0.000 0.814 108 A HN 0.414 nan 8.150 nan 0.000 0.446 109 A N -0.561 122.270 122.820 0.018 0.000 1.902 109 A HA 0.128 4.448 4.320 0.000 0.000 0.217 109 A C 2.412 180.009 177.584 0.023 0.000 1.181 109 A CA 1.910 53.956 52.037 0.017 0.000 0.623 109 A CB -1.346 17.666 19.000 0.019 0.000 0.818 109 A HN 0.738 nan 8.150 nan 0.000 0.443 110 G N -0.944 107.874 108.800 0.029 0.000 2.408 110 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 110 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 110 G C 1.799 176.722 174.900 0.039 0.000 1.150 110 G CA 1.252 46.374 45.100 0.036 0.000 0.776 110 G HN 0.476 nan 8.290 nan 0.000 0.542 111 S N 0.542 116.263 115.700 0.034 0.000 2.348 111 S HA -0.061 4.409 4.470 0.000 0.000 0.221 111 S C 2.287 176.902 174.600 0.026 0.000 1.033 111 S CA 0.988 59.208 58.200 0.032 0.000 1.010 111 S CB -0.251 62.964 63.200 0.025 0.000 0.891 111 S HN 0.374 nan 8.310 nan 0.000 0.442 112 I N 1.760 122.337 120.570 0.012 0.000 2.163 112 I HA -0.224 3.946 4.170 0.000 0.000 0.243 112 I C 2.609 178.729 176.117 0.005 0.000 1.085 112 I CA 1.201 62.497 61.300 -0.006 0.000 1.347 112 I CB -0.436 37.551 38.000 -0.022 0.000 1.044 112 I HN 0.264 nan 8.210 nan 0.000 0.408 113 A N 0.039 122.876 122.820 0.028 0.000 2.070 113 A HA -0.162 4.158 4.320 0.000 0.000 0.220 113 A C 2.314 179.990 177.584 0.153 0.000 1.159 113 A CA 2.066 54.142 52.037 0.065 0.000 0.656 113 A CB -0.924 18.111 19.000 0.059 0.000 0.800 113 A HN 0.412 nan 8.150 nan 0.000 0.453 114 T N -0.112 114.514 114.554 0.120 0.000 2.821 114 T HA 0.055 4.405 4.350 0.000 0.000 0.267 114 T C 2.091 176.933 174.700 0.238 0.000 1.046 114 T CA 1.502 63.692 62.100 0.150 0.000 1.139 114 T CB -0.197 68.730 68.868 0.098 0.000 0.871 114 T HN 0.572 nan 8.240 nan 0.000 0.454 115 A N 0.892 123.808 122.820 0.160 0.000 1.997 115 A HA 0.329 4.649 4.320 0.000 0.000 0.212 115 A C 1.090 178.679 177.584 0.009 0.000 1.178 115 A CA 0.458 52.574 52.037 0.131 0.000 0.698 115 A CB 0.253 19.273 19.000 0.032 0.000 0.842 115 A HN 0.498 nan 8.150 nan 0.000 0.458 116 T N -2.544 111.891 114.554 -0.199 0.000 2.889 116 T HA 0.486 4.837 4.350 0.000 0.000 0.315 116 T C -2.858 171.488 174.700 -0.591 0.000 1.291 116 T CA -0.861 60.895 62.100 -0.574 0.000 1.028 116 T CB 2.301 70.986 68.868 -0.305 0.000 1.235 116 T HN -0.043 nan 8.240 nan 0.000 0.491 117 P HA 0.309 nan 4.420 nan 0.000 0.267 117 P C -0.199 176.978 177.300 -0.205 0.000 1.289 117 P CA 0.213 63.113 63.100 -0.333 0.000 0.866 117 P CB 0.354 31.896 31.700 -0.264 0.000 1.309 118 D N 0.159 120.428 120.400 -0.219 0.000 2.402 118 D HA 0.310 4.950 4.640 0.000 0.000 0.216 118 D C 0.990 177.221 176.300 -0.115 0.000 1.128 118 D CA 0.456 54.370 54.000 -0.142 0.000 0.833 118 D CB 0.580 41.297 40.800 -0.138 0.000 0.971 118 D HN 0.137 nan 8.370 nan 0.000 0.503 119 G N -0.517 108.213 108.800 -0.117 0.000 2.690 119 G HA2 0.331 4.291 3.960 0.000 0.000 0.686 119 G HA3 0.331 4.291 3.960 0.000 0.000 0.686 119 G C 0.062 174.898 174.900 -0.107 0.000 1.277 119 G CA -0.577 44.465 45.100 -0.097 0.000 0.799 119 G HN 0.584 nan 8.290 nan 0.000 0.613 120 G N -1.821 106.920 108.800 -0.097 0.000 2.325 120 G HA2 0.781 4.741 3.960 0.000 0.000 0.295 120 G HA3 0.781 4.741 3.960 0.000 0.000 0.295 120 G C -1.076 173.769 174.900 -0.091 0.000 1.274 120 G CA 0.592 45.629 45.100 -0.106 0.000 0.857 120 G HN 2.247 nan 8.290 nan 0.000 0.499 121 V N -0.717 119.144 119.914 -0.088 0.000 2.735 121 V HA 0.851 4.971 4.120 0.000 0.000 0.310 121 V C -1.011 175.055 176.094 -0.047 0.000 1.061 121 V CA -0.665 61.596 62.300 -0.066 0.000 0.913 121 V CB 1.501 33.277 31.823 -0.078 0.000 1.005 121 V HN 1.501 nan 8.190 nan 0.000 0.428 122 V N 7.399 127.299 119.914 -0.023 0.000 2.735 122 V HA 0.651 4.771 4.120 0.000 0.000 0.310 122 V C -1.213 174.898 176.094 0.029 0.000 1.061 122 V CA -0.604 61.688 62.300 -0.013 0.000 0.913 122 V CB 1.885 33.703 31.823 -0.007 0.000 1.005 122 V HN 0.913 nan 8.190 nan 0.000 0.428 123 L N 7.353 128.609 121.223 0.054 0.000 2.377 123 L HA 0.593 4.933 4.340 0.000 0.000 0.270 123 L C -0.833 176.203 176.870 0.276 0.000 0.991 123 L CA -0.466 54.473 54.840 0.165 0.000 0.851 123 L CB 1.461 43.677 42.059 0.263 0.000 1.218 123 L HN 0.626 nan 8.230 nan 0.000 0.420 124 I N 2.944 123.634 120.570 0.199 0.000 2.342 124 I HA 0.219 4.389 4.170 0.000 0.000 0.291 124 I C 0.275 176.497 176.117 0.175 0.000 1.010 124 I CA 0.051 61.483 61.300 0.219 0.000 1.308 124 I CB 1.686 39.750 38.000 0.106 0.000 1.400 124 I HN 0.447 nan 8.210 nan 0.000 0.488 125 S N 4.217 120.035 115.700 0.196 0.000 2.746 125 S HA 0.709 5.179 4.470 0.000 0.000 0.273 125 S C -0.112 174.471 174.600 -0.028 0.000 1.172 125 S CA -0.416 57.747 58.200 -0.061 0.000 1.116 125 S CB 0.753 63.712 63.200 -0.400 0.000 1.057 125 S HN 0.871 nan 8.310 nan 0.000 0.483 126 G N 1.740 110.555 108.800 0.025 0.000 3.392 126 G HA2 0.291 4.251 3.960 0.000 0.000 0.185 126 G HA3 0.291 4.251 3.960 0.000 0.000 0.185 126 G C 1.188 176.129 174.900 0.068 0.000 1.206 126 G CA 0.366 45.496 45.100 0.051 0.000 0.776 126 G HN 0.689 nan 8.290 nan 0.000 0.697 127 T N -1.507 113.104 114.554 0.094 0.000 2.833 127 T HA 0.270 4.620 4.350 0.000 0.000 0.269 127 T C 1.228 176.029 174.700 0.169 0.000 1.054 127 T CA 1.508 63.692 62.100 0.141 0.000 1.135 127 T CB -0.372 68.574 68.868 0.129 0.000 0.869 127 T HN 0.865 nan 8.240 nan 0.000 0.466 128 G N 0.267 109.135 108.800 0.113 0.000 3.013 128 G HA2 0.596 4.556 3.960 0.000 0.000 0.278 128 G HA3 0.596 4.556 3.960 0.000 0.000 0.278 128 G C -0.973 173.955 174.900 0.046 0.000 1.353 128 G CA -0.407 44.752 45.100 0.098 0.000 1.043 128 G HN 0.675 nan 8.290 nan 0.000 0.523 129 S N -0.849 114.858 115.700 0.012 0.000 2.627 129 S HA 0.803 5.273 4.470 0.000 0.000 0.283 129 S C -1.086 173.486 174.600 -0.047 0.000 1.127 129 S CA -0.893 57.275 58.200 -0.052 0.000 0.863 129 S CB 2.522 65.617 63.200 -0.175 0.000 1.121 129 S HN 0.837 nan 8.310 nan 0.000 0.479 130 N N -0.689 117.980 118.700 -0.051 0.000 2.928 130 N HA 0.328 5.068 4.740 0.000 0.000 0.247 130 N C -2.221 173.308 175.510 0.030 0.000 1.141 130 N CA -0.333 52.704 53.050 -0.023 0.000 0.977 130 N CB 1.794 40.253 38.487 -0.046 0.000 1.663 130 N HN 0.938 nan 8.380 nan 0.000 0.509 131 C N 3.971 123.319 119.300 0.080 0.000 2.346 131 C HA 0.735 5.195 4.460 0.000 0.000 0.326 131 C C -1.107 173.895 174.990 0.019 0.000 1.224 131 C CA -0.472 58.597 59.018 0.086 0.000 1.408 131 C CB -0.238 27.611 27.740 0.181 0.000 2.089 131 C HN 0.552 nan 8.230 nan 0.000 0.456 132 R N 4.168 124.670 120.500 0.004 0.000 2.686 132 R HA 0.684 5.024 4.340 0.000 0.000 0.286 132 R C -1.324 174.964 176.300 -0.020 0.000 0.969 132 R CA -0.747 55.343 56.100 -0.017 0.000 0.898 132 R CB 1.918 32.206 30.300 -0.021 0.000 1.183 132 R HN 0.728 nan 8.270 nan 0.000 0.456 133 L N 2.930 124.136 121.223 -0.028 0.000 2.341 133 L HA 0.619 4.959 4.340 0.000 0.000 0.278 133 L C -1.075 175.773 176.870 -0.037 0.000 1.005 133 L CA -0.318 54.497 54.840 -0.042 0.000 0.818 133 L CB 1.395 43.425 42.059 -0.048 0.000 1.259 133 L HN 0.580 nan 8.230 nan 0.000 0.418 134 I N 4.977 125.520 120.570 -0.045 0.000 2.410 134 I HA 0.386 4.556 4.170 0.000 0.000 0.286 134 I C -0.253 175.832 176.117 -0.054 0.000 1.009 134 I CA -0.668 60.608 61.300 -0.040 0.000 1.111 134 I CB 1.321 39.300 38.000 -0.033 0.000 1.262 134 I HN 0.606 nan 8.210 nan 0.000 0.443 135 N N 7.234 125.906 118.700 -0.047 0.000 2.399 135 N HA 0.183 4.923 4.740 0.000 0.000 0.250 135 N C -1.642 173.839 175.510 -0.048 0.000 1.272 135 N CA -1.436 51.582 53.050 -0.053 0.000 0.928 135 N CB 0.841 39.304 38.487 -0.039 0.000 1.158 135 N HN 0.255 nan 8.380 nan 0.000 0.463 136 P HA -0.139 nan 4.420 nan 0.000 0.216 136 P C -0.104 177.177 177.300 -0.031 0.000 1.150 136 P CA 1.364 64.437 63.100 -0.045 0.000 0.843 136 P CB 0.059 31.734 31.700 -0.042 0.000 0.787 137 D N -1.706 118.681 120.400 -0.023 0.000 2.414 137 D HA 0.089 4.729 4.640 0.000 0.000 0.259 137 D C 1.800 178.092 176.300 -0.014 0.000 1.269 137 D CA -0.115 53.876 54.000 -0.015 0.000 1.028 137 D CB -0.859 39.935 40.800 -0.009 0.000 1.093 137 D HN -0.039 nan 8.370 nan 0.000 0.545 138 G N -1.149 107.647 108.800 -0.007 0.000 2.527 138 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 138 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 138 G C 0.648 175.545 174.900 -0.004 0.000 1.117 138 G CA 0.954 46.052 45.100 -0.004 0.000 0.759 138 G HN 0.701 nan 8.290 nan 0.000 0.556 139 S N -0.183 115.513 115.700 -0.006 0.000 2.576 139 S HA 0.456 4.926 4.470 0.000 0.000 0.276 139 S C -0.368 174.228 174.600 -0.007 0.000 1.339 139 S CA -0.458 57.740 58.200 -0.003 0.000 1.039 139 S CB 1.774 64.972 63.200 -0.002 0.000 0.902 139 S HN 0.389 nan 8.310 nan 0.000 0.516 140 E N 0.572 120.771 120.200 -0.001 0.000 2.343 140 E HA 0.654 5.004 4.350 0.000 0.000 0.270 140 E C -1.040 175.561 176.600 0.001 0.000 0.895 140 E CA -0.793 55.605 56.400 -0.003 0.000 0.767 140 E CB 2.272 31.974 29.700 0.003 0.000 1.248 140 E HN 0.617 nan 8.360 nan 0.000 0.440 141 S N 0.052 115.749 115.700 -0.005 0.000 2.607 141 S HA 0.866 5.336 4.470 0.000 0.000 0.273 141 S C -1.221 173.373 174.600 -0.011 0.000 1.148 141 S CA -0.272 57.928 58.200 -0.000 0.000 0.833 141 S CB 1.903 65.103 63.200 -0.001 0.000 1.130 141 S HN 0.657 nan 8.310 nan 0.000 0.470 142 G N -0.082 108.711 108.800 -0.010 0.000 2.677 142 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 142 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 142 G C -1.657 173.222 174.900 -0.034 0.000 1.435 142 G CA -0.323 44.755 45.100 -0.037 0.000 0.826 142 G HN 0.994 nan 8.290 nan 0.000 0.491 143 C N 0.153 119.418 119.300 -0.058 0.000 2.609 143 C HA 0.938 5.398 4.460 0.000 0.000 0.313 143 C C 1.030 175.936 174.990 -0.141 0.000 1.175 143 C CA 1.438 60.398 59.018 -0.096 0.000 1.434 143 C CB 0.458 28.107 27.740 -0.151 0.000 2.005 143 C HN 2.669 nan 8.230 nan 0.000 0.471 144 G N 3.241 111.916 108.800 -0.209 0.000 2.562 144 G HA2 0.335 4.295 3.960 0.000 0.000 0.250 144 G HA3 0.335 4.295 3.960 0.000 0.000 0.250 144 G C 0.961 175.415 174.900 -0.743 0.000 1.269 144 G CA 0.848 45.800 45.100 -0.245 0.000 0.919 144 G HN 2.785 nan 8.290 nan 0.000 0.574 145 G N -2.284 106.275 108.800 -0.401 0.000 2.160 145 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 145 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 145 G C 0.765 175.398 174.900 -0.444 0.000 1.008 145 G CA 1.275 46.127 45.100 -0.414 0.000 0.724 145 G HN 1.452 nan 8.290 nan 0.000 0.514 146 W N 0.391 121.659 121.300 -0.053 0.000 3.290 146 W HA 0.460 5.120 4.660 0.000 0.000 0.287 146 W C 1.616 178.011 176.519 -0.207 0.000 1.288 146 W CA 0.312 57.569 57.345 -0.146 0.000 1.725 146 W CB 0.396 29.780 29.460 -0.127 0.000 1.103 146 W HN 1.095 nan 8.180 nan 0.000 0.670 147 G N 1.334 110.148 108.800 0.023 0.000 2.760 147 G HA2 -0.344 3.616 3.960 0.000 0.000 0.246 147 G HA3 -0.344 3.616 3.960 0.000 0.000 0.246 147 G C 0.554 175.429 174.900 -0.042 0.000 1.359 147 G CA -0.031 45.051 45.100 -0.030 0.000 0.861 147 G HN 0.480 nan 8.290 nan 0.000 0.541 148 H N -0.642 118.321 119.070 -0.178 0.000 2.524 148 H HA 0.114 4.670 4.556 0.000 0.000 0.282 148 H C 2.219 177.437 175.328 -0.184 0.000 1.016 148 H CA 1.480 57.341 56.048 -0.312 0.000 1.270 148 H CB -0.119 29.119 29.762 -0.872 0.000 1.394 148 H HN 0.387 nan 8.280 nan 0.000 0.568 149 M N -0.105 119.132 119.600 -0.604 0.000 2.558 149 M HA 0.070 4.550 4.480 0.000 0.000 0.255 149 M C 0.878 177.051 176.300 -0.212 0.000 1.113 149 M CA 0.535 55.570 55.300 -0.443 0.000 1.097 149 M CB -0.087 32.221 32.600 -0.486 0.000 1.426 149 M HN 0.344 nan 8.290 nan 0.000 0.488 150 M N -1.148 118.378 119.600 -0.124 0.000 2.346 150 M HA 0.360 4.840 4.480 0.000 0.000 0.417 150 M C 0.206 176.541 176.300 0.058 0.000 1.015 150 M CA 0.116 55.379 55.300 -0.062 0.000 0.968 150 M CB 0.695 33.220 32.600 -0.126 0.000 1.859 150 M HN 0.160 nan 8.290 nan 0.000 0.623 151 G N -1.109 107.755 108.800 0.108 0.000 2.528 151 G HA2 0.172 4.132 3.960 0.000 0.000 0.078 151 G HA3 0.172 4.132 3.960 0.000 0.000 0.078 151 G C -0.939 174.076 174.900 0.192 0.000 1.008 151 G CA 0.020 45.225 45.100 0.175 0.000 1.309 151 G HN -0.059 nan 8.290 nan 0.000 0.564 152 D N 1.016 121.510 120.400 0.155 0.000 2.945 152 D HA -0.103 4.537 4.640 0.000 0.000 0.225 152 D C 0.235 176.558 176.300 0.039 0.000 1.158 152 D CA 1.583 55.662 54.000 0.132 0.000 0.805 152 D CB -0.826 40.102 40.800 0.214 0.000 1.098 152 D HN 0.533 nan 8.370 nan 0.000 0.426 153 E N -0.290 119.824 120.200 -0.143 0.000 2.415 153 E HA 0.387 4.737 4.350 0.000 0.000 0.263 153 E C 1.677 177.867 176.600 -0.684 0.000 0.995 153 E CA 1.070 57.007 56.400 -0.773 0.000 0.915 153 E CB 0.304 29.642 29.700 -0.604 0.000 0.951 153 E HN 0.299 nan 8.360 nan 0.000 0.449 154 G N 2.275 110.514 108.800 -0.934 0.000 2.176 154 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 154 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 154 G C 0.453 175.209 174.900 -0.241 0.000 0.979 154 G CA 0.384 45.175 45.100 -0.516 0.000 0.641 154 G HN 0.736 nan 8.290 nan 0.000 0.530 155 S N -0.394 115.266 115.700 -0.066 0.000 2.686 155 S HA 0.789 5.259 4.470 0.000 0.000 0.270 155 S C 1.791 176.448 174.600 0.095 0.000 1.194 155 S CA 0.419 58.632 58.200 0.021 0.000 0.990 155 S CB 1.654 64.927 63.200 0.121 0.000 1.029 155 S HN 1.607 nan 8.310 nan 0.000 0.560 156 A N 0.062 122.930 122.820 0.081 0.000 1.930 156 A HA 0.001 4.321 4.320 0.000 0.000 0.217 156 A C 1.944 179.626 177.584 0.163 0.000 1.175 156 A CA 1.479 53.559 52.037 0.071 0.000 0.627 156 A CB -1.408 17.631 19.000 0.066 0.000 0.815 156 A HN 0.990 nan 8.150 nan 0.000 0.443 157 Y N -1.427 118.988 120.300 0.191 0.000 2.145 157 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 157 Y C 2.159 178.275 175.900 0.360 0.000 1.145 157 Y CA 2.054 60.341 58.100 0.312 0.000 1.148 157 Y CB -0.505 38.134 38.460 0.297 0.000 0.981 157 Y HN 0.506 nan 8.280 nan 0.000 0.507 158 W N 0.753 122.149 121.300 0.159 0.000 2.358 158 W HA -0.208 4.452 4.660 0.000 0.000 0.303 158 W C 2.048 178.555 176.519 -0.020 0.000 1.208 158 W CA 2.473 59.862 57.345 0.073 0.000 1.274 158 W CB -0.458 29.047 29.460 0.075 0.000 1.138 158 W HN 0.106 nan 8.180 nan 0.000 0.515 159 I N 0.655 121.295 120.570 0.116 0.000 2.163 159 I HA -0.362 3.808 4.170 0.000 0.000 0.243 159 I C 2.617 178.602 176.117 -0.219 0.000 1.085 159 I CA 1.677 62.877 61.300 -0.166 0.000 1.347 159 I CB -1.065 36.759 38.000 -0.293 0.000 1.044 159 I HN 0.100 nan 8.210 nan 0.000 0.408 160 A N -0.200 122.538 122.820 -0.136 0.000 1.902 160 A HA -0.286 4.034 4.320 0.000 0.000 0.217 160 A C 2.357 179.959 177.584 0.030 0.000 1.181 160 A CA 1.802 53.793 52.037 -0.077 0.000 0.623 160 A CB -1.002 17.921 19.000 -0.128 0.000 0.818 160 A HN 0.520 nan 8.150 nan 0.000 0.443 161 H N -0.569 118.444 119.070 -0.094 0.000 2.326 161 H HA -0.094 4.462 4.556 0.000 0.000 0.301 161 H C 2.085 177.282 175.328 -0.218 0.000 1.081 161 H CA 1.843 57.827 56.048 -0.106 0.000 1.334 161 H CB -0.087 29.443 29.762 -0.387 0.000 1.385 161 H HN 0.436 nan 8.280 nan 0.000 0.504 162 Q N 0.387 120.009 119.800 -0.297 0.000 2.061 162 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 162 Q C 2.489 178.371 176.000 -0.197 0.000 0.984 162 Q CA 1.278 56.853 55.803 -0.378 0.000 0.846 162 Q CB -0.529 27.752 28.738 -0.762 0.000 0.902 162 Q HN 0.540 nan 8.270 nan 0.000 0.421 163 A N 0.734 123.474 122.820 -0.133 0.000 1.851 163 A HA -0.171 4.149 4.320 0.000 0.000 0.216 163 A C 2.275 179.885 177.584 0.044 0.000 1.195 163 A CA 2.170 54.205 52.037 -0.003 0.000 0.622 163 A CB -1.121 17.905 19.000 0.042 0.000 0.831 163 A HN 0.313 nan 8.150 nan 0.000 0.444 164 V N -0.406 119.530 119.914 0.037 0.000 2.515 164 V HA -0.178 3.942 4.120 0.000 0.000 0.250 164 V C 2.275 178.315 176.094 -0.090 0.000 1.058 164 V CA 3.040 65.331 62.300 -0.015 0.000 1.064 164 V CB -0.638 31.123 31.823 -0.103 0.000 0.675 164 V HN 0.504 nan 8.190 nan 0.000 0.461 165 K N 0.736 120.985 120.400 -0.251 0.000 2.057 165 K HA -0.022 4.298 4.320 0.000 0.000 0.207 165 K C 1.823 178.411 176.600 -0.021 0.000 1.049 165 K CA 2.261 58.422 56.287 -0.210 0.000 0.931 165 K CB -0.799 31.550 32.500 -0.250 0.000 0.714 165 K HN 0.624 nan 8.250 nan 0.000 0.440 166 I N -0.127 120.432 120.570 -0.018 0.000 2.286 166 I HA -0.268 3.902 4.170 0.000 0.000 0.248 166 I C 2.001 178.147 176.117 0.048 0.000 1.115 166 I CA 0.873 62.184 61.300 0.017 0.000 1.392 166 I CB -0.154 37.854 38.000 0.012 0.000 1.065 166 I HN -0.056 nan 8.210 nan 0.000 0.418 167 V N 0.428 120.386 119.914 0.073 0.000 2.270 167 V HA -0.286 3.834 4.120 0.000 0.000 0.245 167 V C 2.225 178.392 176.094 0.122 0.000 1.043 167 V CA 1.975 64.319 62.300 0.073 0.000 1.014 167 V CB -0.674 31.174 31.823 0.043 0.000 0.645 167 V HN 0.263 nan 8.190 nan 0.000 0.447 168 F N 0.483 120.397 119.950 -0.060 0.000 2.091 168 F HA -0.245 4.282 4.527 0.000 0.000 0.299 168 F C 2.399 178.186 175.800 -0.022 0.000 1.103 168 F CA 1.836 59.813 58.000 -0.037 0.000 1.228 168 F CB -0.288 38.685 39.000 -0.046 0.000 0.984 168 F HN 0.216 nan 8.300 nan 0.000 0.477 169 D N -0.799 119.701 120.400 0.167 0.000 2.149 169 D HA -0.147 4.493 4.640 0.000 0.000 0.201 169 D C 2.309 178.637 176.300 0.047 0.000 0.972 169 D CA 1.236 55.290 54.000 0.089 0.000 0.835 169 D CB -0.577 40.260 40.800 0.061 0.000 0.966 169 D HN 0.101 nan 8.370 nan 0.000 0.476 170 S N -0.077 115.645 115.700 0.036 0.000 2.348 170 S HA -0.120 4.350 4.470 0.000 0.000 0.221 170 S C 2.083 176.685 174.600 0.003 0.000 1.033 170 S CA 0.829 59.036 58.200 0.011 0.000 1.010 170 S CB -0.296 62.906 63.200 0.004 0.000 0.891 170 S HN 0.180 nan 8.310 nan 0.000 0.442 171 I N 1.355 121.922 120.570 -0.006 0.000 2.315 171 I HA -0.121 4.049 4.170 0.000 0.000 0.248 171 I C 2.013 178.119 176.117 -0.020 0.000 1.117 171 I CA 1.248 62.533 61.300 -0.025 0.000 1.404 171 I CB -0.376 37.586 38.000 -0.063 0.000 1.071 171 I HN 0.236 nan 8.210 nan 0.000 0.419 172 D N 0.672 121.068 120.400 -0.007 0.000 2.264 172 D HA -0.188 4.452 4.640 0.000 0.000 0.208 172 D C 0.972 177.277 176.300 0.008 0.000 0.966 172 D CA 0.780 54.783 54.000 0.005 0.000 0.864 172 D CB -0.305 40.514 40.800 0.033 0.000 0.933 172 D HN 0.381 nan 8.370 nan 0.000 0.499 173 N N -1.058 117.646 118.700 0.008 0.000 2.818 173 N HA -0.228 4.512 4.740 0.000 0.000 0.250 173 N C 0.774 176.290 175.510 0.011 0.000 1.108 173 N CA -0.030 53.024 53.050 0.006 0.000 0.745 173 N CB -1.005 37.483 38.487 0.002 0.000 1.104 173 N HN 0.110 nan 8.380 nan 0.000 0.557 174 L N 0.944 122.179 121.223 0.019 0.000 2.127 174 L HA 0.310 4.650 4.340 0.000 0.000 0.203 174 L C 0.617 177.498 176.870 0.018 0.000 1.080 174 L CA 1.958 56.812 54.840 0.023 0.000 0.768 174 L CB 0.104 42.184 42.059 0.035 0.000 0.924 174 L HN 0.350 nan 8.230 nan 0.000 0.444 175 E N -0.632 119.578 120.200 0.017 0.000 2.291 175 E HA 0.548 4.898 4.350 0.000 0.000 0.276 175 E C -1.095 175.504 176.600 -0.002 0.000 0.896 175 E CA -0.401 56.004 56.400 0.009 0.000 0.774 175 E CB 1.546 31.255 29.700 0.016 0.000 1.227 175 E HN 0.250 nan 8.360 nan 0.000 0.413 176 A N 2.906 125.717 122.820 -0.014 0.000 2.477 176 A HA 0.557 4.877 4.320 0.000 0.000 0.246 176 A C 0.366 177.920 177.584 -0.050 0.000 1.078 176 A CA 0.402 52.420 52.037 -0.030 0.000 0.770 176 A CB 0.332 19.309 19.000 -0.038 0.000 1.011 176 A HN 0.693 nan 8.150 nan 0.000 0.494 177 A N 4.020 126.806 122.820 -0.057 0.000 2.445 177 A HA 0.514 4.834 4.320 0.000 0.000 0.242 177 A C -0.595 176.884 177.584 -0.174 0.000 1.075 177 A CA -0.775 51.211 52.037 -0.086 0.000 0.777 177 A CB -0.194 18.775 19.000 -0.052 0.000 1.013 177 A HN 0.731 nan 8.150 nan 0.000 0.493 178 P HA -0.033 nan 4.420 nan 0.000 0.223 178 P C 0.077 176.915 177.300 -0.770 0.000 1.151 178 P CA 1.409 64.188 63.100 -0.535 0.000 0.787 178 P CB 0.104 31.301 31.700 -0.839 0.000 0.788 179 H N -1.483 117.466 119.070 -0.201 0.000 2.990 179 H HA 0.201 4.757 4.556 0.000 0.000 0.343 179 H C -0.953 174.337 175.328 -0.063 0.000 1.270 179 H CA -0.928 55.053 56.048 -0.112 0.000 1.118 179 H CB 0.947 30.649 29.762 -0.100 0.000 1.861 179 H HN -0.107 nan 8.280 nan 0.000 0.544 180 D N 1.084 121.547 120.400 0.104 0.000 2.493 180 D HA 0.001 4.641 4.640 0.000 0.000 0.240 180 D C 1.551 177.890 176.300 0.065 0.000 1.142 180 D CA 0.034 54.070 54.000 0.059 0.000 0.872 180 D CB 0.547 41.381 40.800 0.056 0.000 1.173 180 D HN 0.503 nan 8.370 nan 0.000 0.467 181 I N 1.024 121.618 120.570 0.040 0.000 3.684 181 I HA 0.266 4.436 4.170 0.000 0.000 0.304 181 I C 1.698 177.833 176.117 0.031 0.000 1.278 181 I CA -0.169 61.152 61.300 0.035 0.000 1.272 181 I CB -0.104 37.901 38.000 0.007 0.000 1.029 181 I HN 0.445 nan 8.210 nan 0.000 0.458 182 G N 1.791 110.619 108.800 0.048 0.000 2.514 182 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 182 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 182 G C 1.506 176.433 174.900 0.045 0.000 1.198 182 G CA 1.400 46.526 45.100 0.044 0.000 0.780 182 G HN 0.586 nan 8.290 nan 0.000 0.565 183 Y N 1.181 121.481 120.300 -0.001 0.000 2.145 183 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 183 Y C 2.841 178.744 175.900 0.005 0.000 1.145 183 Y CA 1.913 60.011 58.100 -0.004 0.000 1.148 183 Y CB -0.436 38.014 38.460 -0.017 0.000 0.981 183 Y HN 0.036 nan 8.280 nan 0.000 0.507 184 V N 1.228 121.102 119.914 -0.067 0.000 2.343 184 V HA -0.299 3.821 4.120 0.000 0.000 0.247 184 V C 2.469 178.483 176.094 -0.134 0.000 1.051 184 V CA 2.308 64.544 62.300 -0.106 0.000 1.036 184 V CB -0.766 31.095 31.823 0.064 0.000 0.654 184 V HN 0.390 nan 8.190 nan 0.000 0.451 185 K N 0.005 120.308 120.400 -0.162 0.000 2.026 185 K HA -0.286 4.034 4.320 0.000 0.000 0.208 185 K C 2.333 178.655 176.600 -0.464 0.000 1.048 185 K CA 2.132 58.217 56.287 -0.335 0.000 0.929 185 K CB -0.198 32.149 32.500 -0.256 0.000 0.713 185 K HN 0.530 nan 8.250 nan 0.000 0.439 186 Q N -0.097 119.561 119.800 -0.236 0.000 2.084 186 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 186 Q C 1.857 177.806 176.000 -0.085 0.000 0.978 186 Q CA 1.623 57.370 55.803 -0.093 0.000 0.844 186 Q CB -0.205 28.505 28.738 -0.046 0.000 0.898 186 Q HN 0.446 nan 8.270 nan 0.000 0.426 187 A N 0.751 123.425 122.820 -0.244 0.000 1.972 187 A HA -0.198 4.122 4.320 0.000 0.000 0.219 187 A C 2.031 179.755 177.584 0.233 0.000 1.169 187 A CA 1.484 53.465 52.037 -0.093 0.000 0.635 187 A CB -0.607 18.164 19.000 -0.383 0.000 0.810 187 A HN 0.622 nan 8.150 nan 0.000 0.446 188 M N -1.320 118.320 119.600 0.066 0.000 2.077 188 M HA -0.070 4.410 4.480 0.000 0.000 0.261 188 M C 1.956 178.334 176.300 0.130 0.000 1.070 188 M CA 1.804 57.025 55.300 -0.132 0.000 1.125 188 M CB -0.283 32.124 32.600 -0.320 0.000 1.339 188 M HN 0.488 nan 8.290 nan 0.000 0.409 189 F N -0.930 119.083 119.950 0.106 0.000 2.126 189 F HA -0.328 4.200 4.527 0.000 0.000 0.299 189 F C 2.747 178.617 175.800 0.116 0.000 1.096 189 F CA 1.277 59.335 58.000 0.098 0.000 1.255 189 F CB -0.859 38.176 39.000 0.058 0.000 0.997 189 F HN 0.422 nan 8.300 nan 0.000 0.479 190 H N -0.414 118.788 119.070 0.220 0.000 2.293 190 H HA -0.260 4.296 4.556 0.000 0.000 0.300 190 H C 2.251 177.630 175.328 0.085 0.000 1.082 190 H CA 2.255 58.380 56.048 0.129 0.000 1.308 190 H CB -0.802 29.020 29.762 0.100 0.000 1.375 190 H HN 0.330 nan 8.280 nan 0.000 0.495 191 Y N 0.530 120.844 120.300 0.023 0.000 2.114 191 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 191 Y C 2.081 177.734 175.900 -0.411 0.000 1.143 191 Y CA 2.060 60.032 58.100 -0.215 0.000 1.135 191 Y CB -0.735 37.580 38.460 -0.242 0.000 0.980 191 Y HN 0.086 nan 8.280 nan 0.000 0.499 192 F N 0.229 120.081 119.950 -0.163 0.000 2.710 192 F HA 0.012 4.539 4.527 0.000 0.000 0.298 192 F C 0.802 176.485 175.800 -0.195 0.000 1.137 192 F CA 0.782 58.612 58.000 -0.283 0.000 1.444 192 F CB -0.260 38.639 39.000 -0.168 0.000 1.111 192 F HN -0.010 nan 8.300 nan 0.000 0.580 193 Q N 0.584 120.388 119.800 0.005 0.000 2.460 193 Q HA -0.155 4.185 4.340 0.000 0.000 0.311 193 Q C -0.660 175.383 176.000 0.071 0.000 1.396 193 Q CA 0.852 56.651 55.803 -0.006 0.000 0.838 193 Q CB -2.073 26.616 28.738 -0.081 0.000 1.140 193 Q HN 0.362 nan 8.270 nan 0.000 0.415 194 V N -3.892 116.096 119.914 0.123 0.000 3.078 194 V HA 0.735 4.855 4.120 0.000 0.000 0.311 194 V C -2.163 173.878 176.094 -0.088 0.000 1.138 194 V CA -1.474 60.867 62.300 0.069 0.000 1.007 194 V CB 2.335 34.247 31.823 0.148 0.000 1.045 194 V HN -0.066 nan 8.190 nan 0.000 0.432 195 P HA 0.246 nan 4.420 nan 0.000 0.252 195 P C -0.557 176.169 177.300 -0.958 0.000 1.218 195 P CA 0.869 63.637 63.100 -0.554 0.000 0.807 195 P CB 0.111 31.634 31.700 -0.295 0.000 1.072 196 D N -2.599 117.469 120.400 -0.552 0.000 2.665 196 D HA 0.171 4.812 4.640 0.000 0.000 0.287 196 D C 0.851 177.170 176.300 0.033 0.000 1.266 196 D CA -0.877 52.953 54.000 -0.283 0.000 0.830 196 D CB 0.621 41.303 40.800 -0.197 0.000 1.356 196 D HN -0.356 nan 8.370 nan 0.000 0.437 197 R N -0.535 119.947 120.500 -0.032 0.000 2.092 197 R HA 0.090 4.430 4.340 0.000 0.000 0.231 197 R C 2.077 178.385 176.300 0.014 0.000 1.119 197 R CA 0.702 56.684 56.100 -0.197 0.000 0.970 197 R CB -0.357 29.462 30.300 -0.803 0.000 0.864 197 R HN 0.383 nan 8.270 nan 0.000 0.440 198 L N 0.086 121.308 121.223 -0.002 0.000 2.081 198 L HA -0.162 4.178 4.340 0.000 0.000 0.212 198 L C 2.253 179.173 176.870 0.083 0.000 1.080 198 L CA 1.607 56.478 54.840 0.052 0.000 0.754 198 L CB -0.618 41.448 42.059 0.012 0.000 0.893 198 L HN 0.389 nan 8.230 nan 0.000 0.433 199 G N -0.329 108.511 108.800 0.067 0.000 2.443 199 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 199 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 199 G C 1.445 176.444 174.900 0.165 0.000 1.131 199 G CA 0.252 45.407 45.100 0.093 0.000 0.775 199 G HN 0.254 nan 8.290 nan 0.000 0.547 200 I N 0.912 121.586 120.570 0.173 0.000 2.394 200 I HA -0.067 4.103 4.170 0.000 0.000 0.251 200 I C 2.737 178.950 176.117 0.160 0.000 1.136 200 I CA 0.712 62.089 61.300 0.128 0.000 1.425 200 I CB -0.875 37.190 38.000 0.108 0.000 1.079 200 I HN 0.197 nan 8.210 nan 0.000 0.425 201 L N 0.033 121.371 121.223 0.192 0.000 2.079 201 L HA -0.242 4.098 4.340 0.000 0.000 0.210 201 L C 2.556 179.550 176.870 0.207 0.000 1.081 201 L CA 1.756 56.736 54.840 0.233 0.000 0.752 201 L CB -1.061 41.172 42.059 0.290 0.000 0.896 201 L HN 0.245 nan 8.230 nan 0.000 0.433 202 T N -1.708 112.897 114.554 0.085 0.000 2.929 202 T HA -0.158 4.192 4.350 0.000 0.000 0.271 202 T C 1.651 176.298 174.700 -0.088 0.000 1.085 202 T CA 0.945 63.041 62.100 -0.008 0.000 1.125 202 T CB -0.252 68.547 68.868 -0.115 0.000 0.874 202 T HN 0.372 nan 8.240 nan 0.000 0.494 203 H N 0.042 119.210 119.070 0.164 0.000 2.551 203 H HA 0.234 4.790 4.556 0.000 0.000 0.266 203 H C 1.770 177.252 175.328 0.256 0.000 0.977 203 H CA 0.515 56.709 56.048 0.243 0.000 1.163 203 H CB 0.213 30.176 29.762 0.336 0.000 1.381 203 H HN 0.395 nan 8.280 nan 0.000 0.581 204 L N -0.929 120.324 121.223 0.049 0.000 2.513 204 L HA 0.046 4.386 4.340 0.000 0.000 0.222 204 L C 0.923 177.383 176.870 -0.683 0.000 1.096 204 L CA 0.259 54.855 54.840 -0.406 0.000 0.857 204 L CB 0.169 41.740 42.059 -0.814 0.000 1.026 204 L HN 0.071 nan 8.230 nan 0.000 0.469 205 Y N -1.145 119.208 120.300 0.088 0.000 2.710 205 Y HA 0.253 4.803 4.550 0.000 0.000 0.117 205 Y C 2.174 178.140 175.900 0.110 0.000 0.875 205 Y CA -0.626 57.506 58.100 0.053 0.000 1.795 205 Y CB -0.351 38.118 38.460 0.014 0.000 1.154 205 Y HN -0.323 nan 8.280 nan 0.000 0.308 206 R N 0.796 121.441 120.500 0.242 0.000 2.148 206 R HA -0.065 4.275 4.340 0.000 0.000 0.227 206 R C 0.041 176.426 176.300 0.142 0.000 1.103 206 R CA 1.330 57.526 56.100 0.160 0.000 0.983 206 R CB -0.529 29.834 30.300 0.106 0.000 0.874 206 R HN 0.549 nan 8.270 nan 0.000 0.451 207 D N -0.330 120.149 120.400 0.131 0.000 2.368 207 D HA 0.009 4.649 4.640 0.000 0.000 0.218 207 D C -0.021 176.401 176.300 0.203 0.000 1.112 207 D CA -0.272 53.800 54.000 0.121 0.000 0.834 207 D CB -0.211 40.606 40.800 0.028 0.000 0.953 207 D HN 0.027 nan 8.370 nan 0.000 0.505 208 F N 2.413 122.415 119.950 0.085 0.000 2.578 208 F HA 0.035 4.562 4.527 0.000 0.000 0.376 208 F C 0.360 176.220 175.800 0.100 0.000 1.085 208 F CA 0.409 58.460 58.000 0.085 0.000 1.260 208 F CB 0.598 39.589 39.000 -0.016 0.000 1.095 208 F HN -0.222 nan 8.300 nan 0.000 0.573 209 D N 6.272 126.243 120.400 -0.716 0.000 2.855 209 D HA 0.084 4.724 4.640 0.000 0.000 0.241 209 D C 0.211 176.006 176.300 -0.842 0.000 1.277 209 D CA -0.498 53.125 54.000 -0.628 0.000 0.918 209 D CB 1.941 42.628 40.800 -0.188 0.000 1.462 209 D HN 0.735 nan 8.370 nan 0.000 0.559 210 K N 2.206 122.108 120.400 -0.830 0.000 2.063 210 K HA -0.163 4.157 4.320 0.000 0.000 0.208 210 K C 1.905 178.503 176.600 -0.004 0.000 1.048 210 K CA 1.593 57.641 56.287 -0.398 0.000 0.928 210 K CB -0.134 32.246 32.500 -0.199 0.000 0.713 210 K HN 0.520 nan 8.250 nan 0.000 0.442 211 C N 1.114 120.399 119.300 -0.024 0.000 2.429 211 C HA -0.037 4.423 4.460 0.000 0.000 0.277 211 C C 2.589 177.632 174.990 0.088 0.000 1.262 211 C CA 0.983 60.032 59.018 0.052 0.000 1.733 211 C CB -0.820 26.936 27.740 0.027 0.000 2.010 211 C HN 0.477 nan 8.230 nan 0.000 0.483 212 R N -1.054 119.483 120.500 0.061 0.000 2.092 212 R HA -0.066 4.274 4.340 0.000 0.000 0.231 212 R C 2.140 178.573 176.300 0.221 0.000 1.119 212 R CA 1.794 57.958 56.100 0.106 0.000 0.970 212 R CB -0.679 29.658 30.300 0.063 0.000 0.864 212 R HN 0.644 nan 8.270 nan 0.000 0.440 213 F N 1.462 121.500 119.950 0.147 0.000 2.098 213 F HA -0.062 4.465 4.527 0.000 0.000 0.294 213 F C 2.354 178.296 175.800 0.238 0.000 1.107 213 F CA 1.330 59.516 58.000 0.311 0.000 1.234 213 F CB -0.334 38.920 39.000 0.423 0.000 1.002 213 F HN -0.030 nan 8.300 nan 0.000 0.472 214 A N 0.316 123.367 122.820 0.385 0.000 2.024 214 A HA -0.125 4.195 4.320 0.000 0.000 0.220 214 A C 2.410 180.006 177.584 0.020 0.000 1.164 214 A CA 1.583 53.758 52.037 0.230 0.000 0.643 214 A CB -1.899 17.284 19.000 0.304 0.000 0.806 214 A HN 0.529 nan 8.150 nan 0.000 0.451 215 G N -1.471 107.339 108.800 0.018 0.000 2.479 215 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 215 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 215 G C 1.266 175.911 174.900 -0.426 0.000 1.115 215 G CA 1.023 46.095 45.100 -0.047 0.000 0.757 215 G HN 0.518 nan 8.290 nan 0.000 0.560 216 F N 1.000 120.347 119.950 -1.004 0.000 2.333 216 F HA -0.075 4.452 4.527 0.000 0.000 0.300 216 F C 2.492 177.950 175.800 -0.570 0.000 1.083 216 F CA 0.391 57.617 58.000 -1.290 0.000 1.395 216 F CB -0.715 37.602 39.000 -1.138 0.000 1.056 216 F HN 0.235 nan 8.300 nan 0.000 0.529 217 C N 1.311 120.354 119.300 -0.429 0.000 2.396 217 C HA -0.260 4.200 4.460 0.000 0.000 0.277 217 C C 3.090 177.964 174.990 -0.192 0.000 1.231 217 C CA 1.777 60.623 59.018 -0.288 0.000 1.775 217 C CB -1.393 26.281 27.740 -0.111 0.000 2.036 217 C HN 0.641 nan 8.230 nan 0.000 0.484 218 R N 0.336 120.724 120.500 -0.186 0.000 2.117 218 R HA -0.152 4.188 4.340 0.000 0.000 0.243 218 R C 2.132 178.353 176.300 -0.131 0.000 1.143 218 R CA 1.714 57.750 56.100 -0.106 0.000 0.968 218 R CB -0.221 30.043 30.300 -0.059 0.000 0.863 218 R HN 0.437 nan 8.270 nan 0.000 0.444 219 K N 0.362 120.605 120.400 -0.262 0.000 2.148 219 K HA -0.071 4.249 4.320 0.000 0.000 0.204 219 K C 1.986 178.516 176.600 -0.117 0.000 1.050 219 K CA 0.805 56.981 56.287 -0.185 0.000 0.942 219 K CB -0.065 32.278 32.500 -0.263 0.000 0.724 219 K HN 0.298 nan 8.250 nan 0.000 0.446 220 I N 0.722 121.142 120.570 -0.250 0.000 2.406 220 I HA -0.071 4.099 4.170 0.000 0.000 0.249 220 I C 2.338 178.495 176.117 0.066 0.000 1.122 220 I CA 0.763 62.041 61.300 -0.037 0.000 1.431 220 I CB -1.551 36.402 38.000 -0.077 0.000 1.087 220 I HN -0.056 nan 8.210 nan 0.000 0.424 221 A N 0.908 123.746 122.820 0.031 0.000 1.902 221 A HA -0.210 4.110 4.320 0.000 0.000 0.217 221 A C 2.266 179.683 177.584 -0.278 0.000 1.181 221 A CA 1.634 53.459 52.037 -0.353 0.000 0.623 221 A CB -0.624 18.212 19.000 -0.273 0.000 0.818 221 A HN 0.466 nan 8.150 nan 0.000 0.443 222 E N -0.755 119.357 120.200 -0.146 0.000 2.051 222 E HA -0.107 4.243 4.350 0.000 0.000 0.192 222 E C 2.184 178.657 176.600 -0.213 0.000 0.991 222 E CA 0.795 57.118 56.400 -0.128 0.000 0.799 222 E CB -0.405 29.276 29.700 -0.032 0.000 0.748 222 E HN 0.606 nan 8.360 nan 0.000 0.449 223 G N 1.192 109.841 108.800 -0.252 0.000 2.440 223 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 223 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 223 G C 1.693 176.347 174.900 -0.410 0.000 1.154 223 G CA 0.951 45.649 45.100 -0.671 0.000 0.767 223 G HN 0.353 nan 8.290 nan 0.000 0.552 224 A N 0.322 122.982 122.820 -0.267 0.000 1.902 224 A HA -0.087 4.233 4.320 0.000 0.000 0.217 224 A C 2.331 179.765 177.584 -0.250 0.000 1.181 224 A CA 1.940 53.834 52.037 -0.238 0.000 0.623 224 A CB -0.440 18.396 19.000 -0.274 0.000 0.818 224 A HN 0.459 nan 8.150 nan 0.000 0.443 225 Q N -0.737 118.904 119.800 -0.266 0.000 2.124 225 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 225 Q C 1.895 177.784 176.000 -0.185 0.000 0.977 225 Q CA 1.619 57.293 55.803 -0.214 0.000 0.850 225 Q CB -0.147 28.473 28.738 -0.195 0.000 0.901 225 Q HN 0.783 nan 8.270 nan 0.000 0.429 226 Q N -1.129 118.541 119.800 -0.218 0.000 2.444 226 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 226 Q C 0.705 176.588 176.000 -0.195 0.000 0.948 226 Q CA 0.467 56.148 55.803 -0.203 0.000 0.946 226 Q CB 0.694 29.282 28.738 -0.250 0.000 1.027 226 Q HN 0.526 nan 8.270 nan 0.000 0.513 227 G N 1.708 110.391 108.800 -0.196 0.000 2.159 227 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 227 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 227 G C -0.362 174.437 174.900 -0.168 0.000 0.986 227 G CA -0.000 45.004 45.100 -0.159 0.000 0.651 227 G HN 0.425 nan 8.290 nan 0.000 0.523 228 D N 0.694 120.957 120.400 -0.229 0.000 2.382 228 D HA 0.422 5.062 4.640 0.000 0.000 0.259 228 D C -0.088 176.123 176.300 -0.148 0.000 1.224 228 D CA -1.303 52.578 54.000 -0.198 0.000 0.894 228 D CB 1.019 41.638 40.800 -0.302 0.000 1.127 228 D HN 0.142 nan 8.370 nan 0.000 0.487 229 P HA -0.167 nan 4.420 nan 0.000 0.215 229 P C 1.461 178.576 177.300 -0.309 0.000 1.157 229 P CA 0.444 63.363 63.100 -0.303 0.000 0.868 229 P CB 0.091 31.569 31.700 -0.370 0.000 0.788 230 L N -0.546 120.610 121.223 -0.112 0.000 2.042 230 L HA -0.148 4.192 4.340 0.000 0.000 0.210 230 L C 2.180 179.125 176.870 0.126 0.000 1.076 230 L CA 2.043 56.919 54.840 0.061 0.000 0.749 230 L CB -1.457 40.670 42.059 0.114 0.000 0.893 230 L HN -0.132 nan 8.230 nan 0.000 0.432 231 S N -0.423 115.324 115.700 0.079 0.000 2.370 231 S HA -0.180 4.290 4.470 0.000 0.000 0.226 231 S C 1.954 176.633 174.600 0.132 0.000 1.033 231 S CA 1.454 59.717 58.200 0.106 0.000 1.011 231 S CB -0.318 62.898 63.200 0.026 0.000 0.852 231 S HN 0.480 nan 8.310 nan 0.000 0.457 232 R N -0.301 120.219 120.500 0.033 0.000 2.081 232 R HA -0.112 4.229 4.340 0.000 0.000 0.235 232 R C 2.252 178.618 176.300 0.110 0.000 1.131 232 R CA 1.590 57.708 56.100 0.031 0.000 0.960 232 R CB -0.556 29.711 30.300 -0.055 0.000 0.856 232 R HN 0.538 nan 8.270 nan 0.000 0.436 233 Y N 1.675 121.965 120.300 -0.018 0.000 2.165 233 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 233 Y C 2.017 177.976 175.900 0.099 0.000 1.155 233 Y CA 1.544 59.675 58.100 0.052 0.000 1.164 233 Y CB -0.184 38.339 38.460 0.105 0.000 0.978 233 Y HN -0.082 nan 8.280 nan 0.000 0.513 234 I N -0.937 119.760 120.570 0.212 0.000 2.226 234 I HA -0.312 3.858 4.170 0.000 0.000 0.245 234 I C 1.923 178.032 176.117 -0.012 0.000 1.100 234 I CA 1.411 62.751 61.300 0.065 0.000 1.374 234 I CB -0.483 37.549 38.000 0.054 0.000 1.057 234 I HN 0.171 nan 8.210 nan 0.000 0.413 235 F N 0.707 120.648 119.950 -0.015 0.000 2.206 235 F HA -0.129 4.398 4.527 0.000 0.000 0.298 235 F C 2.716 178.478 175.800 -0.063 0.000 1.090 235 F CA 1.290 59.269 58.000 -0.036 0.000 1.323 235 F CB -0.284 38.671 39.000 -0.075 0.000 1.028 235 F HN -0.111 nan 8.300 nan 0.000 0.492 236 R N 0.617 121.152 120.500 0.060 0.000 2.073 236 R HA -0.159 4.181 4.340 0.000 0.000 0.234 236 R C 2.236 178.492 176.300 -0.074 0.000 1.134 236 R CA 1.358 57.441 56.100 -0.028 0.000 0.952 236 R CB -0.082 30.181 30.300 -0.061 0.000 0.850 236 R HN 0.006 nan 8.270 nan 0.000 0.433 237 K N 0.325 120.633 120.400 -0.153 0.000 2.103 237 K HA -0.125 4.195 4.320 0.000 0.000 0.207 237 K C 2.011 178.602 176.600 -0.014 0.000 1.048 237 K CA 1.416 57.656 56.287 -0.079 0.000 0.930 237 K CB -0.418 32.045 32.500 -0.061 0.000 0.716 237 K HN 0.296 nan 8.250 nan 0.000 0.444 238 A N 1.142 123.977 122.820 0.024 0.000 1.877 238 A HA -0.102 4.218 4.320 0.000 0.000 0.216 238 A C 2.527 180.017 177.584 -0.157 0.000 1.186 238 A CA 2.174 54.124 52.037 -0.145 0.000 0.620 238 A CB -1.193 17.706 19.000 -0.168 0.000 0.822 238 A HN 0.389 nan 8.150 nan 0.000 0.443 239 G N -0.559 108.213 108.800 -0.047 0.000 2.446 239 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 239 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 239 G C 1.440 176.405 174.900 0.108 0.000 1.168 239 G CA 1.073 46.216 45.100 0.072 0.000 0.771 239 G HN 0.657 nan 8.290 nan 0.000 0.551 240 E N -0.470 119.734 120.200 0.007 0.000 2.085 240 E HA -0.133 4.217 4.350 0.000 0.000 0.194 240 E C 2.697 179.269 176.600 -0.047 0.000 0.994 240 E CA 1.004 57.390 56.400 -0.023 0.000 0.801 240 E CB -0.147 29.530 29.700 -0.037 0.000 0.743 240 E HN 0.262 nan 8.360 nan 0.000 0.453 241 M N 0.246 119.774 119.600 -0.119 0.000 2.117 241 M HA -0.143 4.338 4.480 0.000 0.000 0.262 241 M C 2.370 178.670 176.300 -0.000 0.000 1.065 241 M CA 1.357 56.572 55.300 -0.142 0.000 1.114 241 M CB -0.878 31.450 32.600 -0.453 0.000 1.361 241 M HN 0.162 nan 8.290 nan 0.000 0.408 242 L N -0.880 120.318 121.223 -0.043 0.000 2.046 242 L HA -0.123 4.217 4.340 0.000 0.000 0.208 242 L C 2.626 179.629 176.870 0.222 0.000 1.077 242 L CA 1.325 56.197 54.840 0.054 0.000 0.747 242 L CB -1.394 40.735 42.059 0.118 0.000 0.896 242 L HN 0.376 nan 8.230 nan 0.000 0.432 243 G N -0.069 108.781 108.800 0.084 0.000 2.442 243 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 243 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 243 G C 1.731 176.544 174.900 -0.144 0.000 1.141 243 G CA 0.494 45.368 45.100 -0.375 0.000 0.763 243 G HN 0.307 nan 8.290 nan 0.000 0.554 244 R N -0.772 119.713 120.500 -0.025 0.000 2.148 244 R HA -0.019 4.321 4.340 0.000 0.000 0.227 244 R C 2.265 178.583 176.300 0.031 0.000 1.103 244 R CA 1.044 57.141 56.100 -0.005 0.000 0.983 244 R CB -0.344 29.950 30.300 -0.011 0.000 0.874 244 R HN 0.434 nan 8.270 nan 0.000 0.451 245 H N 0.505 119.552 119.070 -0.039 0.000 2.321 245 H HA -0.093 4.463 4.556 0.000 0.000 0.300 245 H C 1.974 177.294 175.328 -0.013 0.000 1.087 245 H CA 1.527 57.566 56.048 -0.014 0.000 1.319 245 H CB -0.008 29.761 29.762 0.011 0.000 1.379 245 H HN 0.021 nan 8.280 nan 0.000 0.501 246 I N -0.086 120.551 120.570 0.113 0.000 2.127 246 I HA -0.229 3.941 4.170 0.000 0.000 0.241 246 I C 2.367 178.473 176.117 -0.018 0.000 1.075 246 I CA 0.983 62.299 61.300 0.026 0.000 1.334 246 I CB -1.087 36.898 38.000 -0.025 0.000 1.040 246 I HN 0.124 nan 8.210 nan 0.000 0.405 247 V N 1.501 121.396 119.914 -0.031 0.000 2.392 247 V HA -0.287 3.833 4.120 0.000 0.000 0.249 247 V C 2.852 178.937 176.094 -0.014 0.000 1.059 247 V CA 1.772 64.059 62.300 -0.021 0.000 1.051 247 V CB -1.210 30.598 31.823 -0.024 0.000 0.658 247 V HN 0.476 nan 8.190 nan 0.000 0.455 248 A N 0.541 123.347 122.820 -0.023 0.000 1.883 248 A HA -0.176 4.144 4.320 0.000 0.000 0.217 248 A C 2.315 179.890 177.584 -0.015 0.000 1.186 248 A CA 2.404 54.423 52.037 -0.029 0.000 0.624 248 A CB -0.704 18.256 19.000 -0.066 0.000 0.822 248 A HN 0.775 nan 8.150 nan 0.000 0.444 249 V N -3.224 116.683 119.914 -0.011 0.000 3.406 249 V HA 0.054 4.174 4.120 0.000 0.000 0.263 249 V C 2.000 178.092 176.094 -0.003 0.000 1.172 249 V CA 1.054 63.350 62.300 -0.008 0.000 1.140 249 V CB -0.619 31.198 31.823 -0.011 0.000 0.784 249 V HN 0.211 nan 8.190 nan 0.000 0.467 250 L N 1.382 122.604 121.223 -0.002 0.000 2.021 250 L HA -0.055 4.285 4.340 0.000 0.000 0.215 250 L C 0.134 177.049 176.870 0.074 0.000 1.074 250 L CA 2.754 57.609 54.840 0.026 0.000 0.760 250 L CB -1.737 40.319 42.059 -0.005 0.000 0.889 250 L HN 0.351 nan 8.230 nan 0.000 0.433 251 P HA -0.112 nan 4.420 nan 0.000 0.222 251 P C 0.978 178.309 177.300 0.051 0.000 1.147 251 P CA 0.970 64.099 63.100 0.049 0.000 0.790 251 P CB 0.036 31.752 31.700 0.027 0.000 0.780 252 E N -0.841 119.381 120.200 0.036 0.000 2.474 252 E HA 0.109 4.459 4.350 0.000 0.000 0.194 252 E C 0.794 177.403 176.600 0.016 0.000 1.041 252 E CA -0.038 56.376 56.400 0.023 0.000 0.874 252 E CB -0.052 29.654 29.700 0.008 0.000 0.914 252 E HN 0.373 nan 8.360 nan 0.000 0.498 253 I N 2.633 123.219 120.570 0.026 0.000 2.452 253 I HA -0.017 4.153 4.170 0.000 0.000 0.287 253 I C 0.741 176.867 176.117 0.015 0.000 1.079 253 I CA -0.454 60.817 61.300 -0.048 0.000 1.387 253 I CB 0.356 38.232 38.000 -0.207 0.000 1.404 253 I HN -0.231 nan 8.210 nan 0.000 0.522 254 D N 9.585 129.963 120.400 -0.038 0.000 2.520 254 D HA -0.034 4.606 4.640 0.000 0.000 0.243 254 D C -1.478 174.849 176.300 0.044 0.000 1.160 254 D CA -1.256 52.746 54.000 0.002 0.000 0.877 254 D CB 1.287 42.067 40.800 -0.033 0.000 1.150 254 D HN 0.258 nan 8.370 nan 0.000 0.494 255 P HA -0.194 nan 4.420 nan 0.000 0.217 255 P C 1.586 179.033 177.300 0.245 0.000 1.148 255 P CA 0.433 63.740 63.100 0.345 0.000 0.834 255 P CB 0.218 32.042 31.700 0.208 0.000 0.783 256 V N -0.643 119.330 119.914 0.098 0.000 2.469 256 V HA -0.222 3.898 4.120 0.000 0.000 0.251 256 V C 1.982 178.084 176.094 0.013 0.000 1.064 256 V CA 1.674 64.007 62.300 0.055 0.000 1.066 256 V CB -0.964 30.869 31.823 0.017 0.000 0.667 256 V HN 0.052 nan 8.190 nan 0.000 0.461 257 L N -1.349 119.817 121.223 -0.095 0.000 2.376 257 L HA -0.014 4.326 4.340 0.000 0.000 0.219 257 L C 1.988 178.731 176.870 -0.211 0.000 1.133 257 L CA 0.913 55.632 54.840 -0.202 0.000 0.816 257 L CB -0.420 41.442 42.059 -0.329 0.000 0.933 257 L HN 0.319 nan 8.230 nan 0.000 0.449 258 F N -0.317 119.667 119.950 0.058 0.000 2.780 258 F HA 0.046 4.573 4.527 0.000 0.000 0.299 258 F C 1.344 177.220 175.800 0.127 0.000 1.146 258 F CA 0.077 58.151 58.000 0.125 0.000 1.428 258 F CB -0.254 38.852 39.000 0.176 0.000 1.115 258 F HN 0.110 nan 8.300 nan 0.000 0.583 259 Q N -0.232 119.702 119.800 0.223 0.000 2.221 259 Q HA 0.576 4.917 4.340 0.000 0.000 0.242 259 Q C 0.566 176.626 176.000 0.099 0.000 0.940 259 Q CA -0.043 55.854 55.803 0.157 0.000 0.896 259 Q CB 1.692 30.500 28.738 0.117 0.000 1.226 259 Q HN 0.265 nan 8.270 nan 0.000 0.463 260 G N 0.770 109.617 108.800 0.078 0.000 2.409 260 G HA2 -0.180 3.780 3.960 0.000 0.000 0.421 260 G HA3 -0.180 3.780 3.960 0.000 0.000 0.421 260 G C 0.039 174.962 174.900 0.038 0.000 1.259 260 G CA -0.471 44.656 45.100 0.045 0.000 1.011 260 G HN 0.447 nan 8.290 nan 0.000 0.497 261 K N -0.027 120.382 120.400 0.015 0.000 2.026 261 K HA -0.014 4.306 4.320 0.000 0.000 0.208 261 K C 2.401 178.996 176.600 -0.008 0.000 1.048 261 K CA 2.274 58.560 56.287 -0.003 0.000 0.929 261 K CB -0.430 32.060 32.500 -0.016 0.000 0.713 261 K HN 0.945 nan 8.250 nan 0.000 0.439 262 I N -3.227 117.343 120.570 -0.001 0.000 3.928 262 I HA 0.254 4.424 4.170 0.000 0.000 0.335 262 I C 0.811 176.950 176.117 0.038 0.000 1.325 262 I CA 0.237 61.526 61.300 -0.017 0.000 1.107 262 I CB 0.183 38.162 38.000 -0.035 0.000 1.014 262 I HN 0.134 nan 8.210 nan 0.000 0.400 263 G N 2.447 111.307 108.800 0.099 0.000 2.562 263 G HA2 -0.321 3.639 3.960 0.000 0.000 0.250 263 G HA3 -0.321 3.639 3.960 0.000 0.000 0.250 263 G C -0.579 174.463 174.900 0.237 0.000 1.269 263 G CA 0.041 45.278 45.100 0.228 0.000 0.919 263 G HN 0.410 nan 8.290 nan 0.000 0.574 264 L N 3.450 124.900 121.223 0.377 0.000 2.433 264 L HA 0.542 4.882 4.340 0.000 0.000 0.275 264 L C -1.705 175.258 176.870 0.155 0.000 1.128 264 L CA -1.227 53.725 54.840 0.188 0.000 0.875 264 L CB 0.529 42.706 42.059 0.197 0.000 1.171 264 L HN 0.415 nan 8.230 nan 0.000 0.463 265 P HA 0.302 nan 4.420 nan 0.000 0.280 265 P C -0.993 176.297 177.300 -0.017 0.000 1.244 265 P CA 0.066 63.169 63.100 0.005 0.000 0.784 265 P CB 0.715 32.392 31.700 -0.038 0.000 0.913 266 I N 3.525 124.083 120.570 -0.020 0.000 2.382 266 I HA 0.241 4.411 4.170 0.000 0.000 0.286 266 I C -0.082 175.947 176.117 -0.146 0.000 1.002 266 I CA -1.082 60.182 61.300 -0.060 0.000 1.135 266 I CB 1.534 39.529 38.000 -0.009 0.000 1.288 266 I HN 0.151 nan 8.210 nan 0.000 0.448 267 L N 7.558 128.706 121.223 -0.125 0.000 2.313 267 L HA 0.335 4.675 4.340 0.000 0.000 0.282 267 L C -0.633 176.100 176.870 -0.229 0.000 1.092 267 L CA 0.371 55.124 54.840 -0.145 0.000 0.831 267 L CB 0.422 42.432 42.059 -0.083 0.000 1.159 267 L HN 0.649 nan 8.230 nan 0.000 0.442 268 C N 5.104 124.174 119.300 -0.382 0.000 2.281 268 C HA 0.702 5.162 4.460 0.000 0.000 0.323 268 C C -0.099 174.603 174.990 -0.480 0.000 1.270 268 C CA -0.899 57.636 59.018 -0.804 0.000 1.559 268 C CB 0.661 27.399 27.740 -1.670 0.000 2.239 268 C HN 0.611 nan 8.230 nan 0.000 0.488 269 V N 3.266 123.109 119.914 -0.117 0.000 2.656 269 V HA 0.986 5.106 4.120 0.000 0.000 0.307 269 V C 0.319 176.614 176.094 0.336 0.000 1.051 269 V CA 0.482 62.834 62.300 0.086 0.000 0.893 269 V CB 1.571 33.433 31.823 0.065 0.000 0.999 269 V HN 1.335 nan 8.190 nan 0.000 0.426 270 G N 2.944 111.907 108.800 0.272 0.000 2.484 270 G HA2 0.037 3.997 3.960 0.000 0.000 0.685 270 G HA3 0.037 3.997 3.960 0.000 0.000 0.685 270 G C 0.475 175.503 174.900 0.214 0.000 1.294 270 G CA 0.055 45.292 45.100 0.228 0.000 0.879 270 G HN 1.345 nan 8.290 nan 0.000 0.646 271 S N -0.885 114.881 115.700 0.108 0.000 2.419 271 S HA -0.078 4.392 4.470 0.000 0.000 0.233 271 S C 2.345 176.976 174.600 0.051 0.000 1.016 271 S CA 2.098 60.343 58.200 0.075 0.000 0.974 271 S CB -0.073 63.160 63.200 0.054 0.000 0.786 271 S HN 1.435 nan 8.310 nan 0.000 0.492 272 V N 0.180 120.081 119.914 -0.021 0.000 2.594 272 V HA -0.125 3.995 4.120 0.000 0.000 0.253 272 V C 2.081 178.105 176.094 -0.116 0.000 1.069 272 V CA 1.468 63.709 62.300 -0.099 0.000 1.082 272 V CB -1.230 30.449 31.823 -0.240 0.000 0.680 272 V HN 0.632 nan 8.190 nan 0.000 0.469 273 W N 0.406 121.726 121.300 0.034 0.000 2.465 273 W HA -0.081 4.579 4.660 0.000 0.000 0.268 273 W C 2.342 178.836 176.519 -0.041 0.000 1.242 273 W CA 0.719 58.064 57.345 -0.001 0.000 1.248 273 W CB -0.310 29.084 29.460 -0.110 0.000 1.118 273 W HN 0.139 nan 8.180 nan 0.000 0.587 274 K N -0.113 120.366 120.400 0.131 0.000 2.218 274 K HA -0.131 4.189 4.320 0.000 0.000 0.205 274 K C 1.374 178.009 176.600 0.058 0.000 1.046 274 K CA 1.401 57.719 56.287 0.051 0.000 0.933 274 K CB -0.372 32.142 32.500 0.023 0.000 0.728 274 K HN -0.082 nan 8.250 nan 0.000 0.454 275 S N 0.566 116.309 115.700 0.070 0.000 2.618 275 S HA -0.001 4.469 4.470 0.000 0.000 0.242 275 S C 0.579 175.218 174.600 0.065 0.000 0.972 275 S CA -0.636 57.559 58.200 -0.008 0.000 1.004 275 S CB -0.238 62.914 63.200 -0.081 0.000 0.778 275 S HN 0.431 nan 8.310 nan 0.000 0.459 276 W N 2.899 124.205 121.300 0.011 0.000 2.304 276 W HA -0.252 4.408 4.660 0.000 0.000 0.315 276 W C 1.040 177.564 176.519 0.008 0.000 1.233 276 W CA 1.452 58.841 57.345 0.074 0.000 1.261 276 W CB -0.075 29.487 29.460 0.169 0.000 1.150 276 W HN 0.340 nan 8.180 nan 0.000 0.494 277 E N 0.765 120.792 120.200 -0.288 0.000 2.209 277 E HA -0.201 4.149 4.350 0.000 0.000 0.196 277 E C 2.178 178.546 176.600 -0.387 0.000 0.993 277 E CA 1.569 57.716 56.400 -0.422 0.000 0.819 277 E CB -0.772 28.817 29.700 -0.185 0.000 0.745 277 E HN 0.505 nan 8.360 nan 0.000 0.477 278 L N -0.156 120.884 121.223 -0.305 0.000 2.341 278 L HA -0.007 4.333 4.340 0.000 0.000 0.214 278 L C 2.318 179.117 176.870 -0.118 0.000 1.115 278 L CA 0.313 55.002 54.840 -0.251 0.000 0.820 278 L CB -0.196 41.587 42.059 -0.459 0.000 0.944 278 L HN 0.060 nan 8.230 nan 0.000 0.452 279 L N -0.326 120.806 121.223 -0.152 0.000 2.270 279 L HA -0.080 4.260 4.340 0.000 0.000 0.210 279 L C 2.584 179.286 176.870 -0.280 0.000 1.104 279 L CA 0.566 55.343 54.840 -0.105 0.000 0.804 279 L CB -0.372 41.672 42.059 -0.025 0.000 0.937 279 L HN 0.201 nan 8.230 nan 0.000 0.450 280 K N 0.692 120.659 120.400 -0.723 0.000 2.020 280 K HA -0.235 4.085 4.320 0.000 0.000 0.212 280 K C 1.948 178.355 176.600 -0.321 0.000 1.050 280 K CA 1.784 57.472 56.287 -0.998 0.000 0.929 280 K CB 0.046 31.834 32.500 -1.186 0.000 0.714 280 K HN 0.269 nan 8.250 nan 0.000 0.443 281 E N -0.494 119.577 120.200 -0.216 0.000 2.077 281 E HA -0.151 4.199 4.350 0.000 0.000 0.193 281 E C 2.118 178.707 176.600 -0.019 0.000 0.989 281 E CA 1.333 57.684 56.400 -0.083 0.000 0.800 281 E CB -0.369 29.291 29.700 -0.066 0.000 0.746 281 E HN 0.585 nan 8.360 nan 0.000 0.452 282 G N 0.803 109.595 108.800 -0.013 0.000 2.418 282 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 282 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 282 G C 1.468 176.414 174.900 0.076 0.000 1.158 282 G CA 0.522 45.633 45.100 0.019 0.000 0.771 282 G HN 0.224 nan 8.290 nan 0.000 0.545 283 F N 0.844 120.784 119.950 -0.016 0.000 2.134 283 F HA 0.079 4.606 4.527 0.000 0.000 0.299 283 F C 2.428 178.273 175.800 0.075 0.000 1.097 283 F CA 1.149 59.194 58.000 0.074 0.000 1.264 283 F CB -0.068 39.074 39.000 0.238 0.000 1.001 283 F HN 0.040 nan 8.300 nan 0.000 0.479 284 L N -0.679 120.647 121.223 0.171 0.000 2.109 284 L HA -0.157 4.183 4.340 0.000 0.000 0.207 284 L C 2.327 179.207 176.870 0.017 0.000 1.086 284 L CA 0.420 55.297 54.840 0.061 0.000 0.760 284 L CB -0.675 41.378 42.059 -0.010 0.000 0.910 284 L HN 0.250 nan 8.230 nan 0.000 0.437 285 L N 0.500 121.732 121.223 0.016 0.000 1.990 285 L HA -0.226 4.114 4.340 0.000 0.000 0.213 285 L C 2.599 179.465 176.870 -0.005 0.000 1.072 285 L CA 2.327 57.176 54.840 0.015 0.000 0.755 285 L CB -1.061 41.005 42.059 0.013 0.000 0.889 285 L HN 0.161 nan 8.230 nan 0.000 0.432 286 A N -0.479 122.312 122.820 -0.049 0.000 1.877 286 A HA -0.163 4.157 4.320 0.000 0.000 0.216 286 A C 2.326 179.854 177.584 -0.093 0.000 1.186 286 A CA 2.035 54.022 52.037 -0.083 0.000 0.620 286 A CB -0.908 18.014 19.000 -0.132 0.000 0.822 286 A HN 0.546 nan 8.150 nan 0.000 0.443 287 L N -0.857 120.281 121.223 -0.141 0.000 2.056 287 L HA -0.155 4.185 4.340 0.000 0.000 0.207 287 L C 2.831 179.750 176.870 0.083 0.000 1.078 287 L CA 1.893 56.712 54.840 -0.036 0.000 0.749 287 L CB -1.177 40.858 42.059 -0.041 0.000 0.901 287 L HN 0.379 nan 8.230 nan 0.000 0.433 288 T N -0.593 114.045 114.554 0.139 0.000 2.635 288 T HA -0.271 4.079 4.350 0.000 0.000 0.267 288 T C 1.893 176.597 174.700 0.007 0.000 1.040 288 T CA 1.551 63.727 62.100 0.127 0.000 1.156 288 T CB -0.228 68.736 68.868 0.160 0.000 0.863 288 T HN 0.393 nan 8.240 nan 0.000 0.430 289 Q N 0.046 119.854 119.800 0.014 0.000 2.079 289 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 289 Q C 2.729 178.726 176.000 -0.006 0.000 0.974 289 Q CA 1.300 57.105 55.803 0.004 0.000 0.840 289 Q CB -0.337 28.406 28.738 0.009 0.000 0.898 289 Q HN 0.590 nan 8.270 nan 0.000 0.430 290 G N 1.530 110.325 108.800 -0.008 0.000 2.511 290 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 290 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 290 G C 1.400 176.313 174.900 0.022 0.000 1.133 290 G CA 0.322 45.424 45.100 0.003 0.000 0.792 290 G HN 0.298 nan 8.290 nan 0.000 0.539 291 R N 0.463 120.960 120.500 -0.005 0.000 2.120 291 R HA 0.042 4.382 4.340 0.000 0.000 0.234 291 R C 0.499 176.857 176.300 0.098 0.000 1.123 291 R CA 0.988 57.103 56.100 0.026 0.000 0.975 291 R CB -0.625 29.484 30.300 -0.317 0.000 0.866 291 R HN 0.352 nan 8.270 nan 0.000 0.446 299 F N -0.091 119.828 119.950 -0.052 0.000 2.665 299 F HA 0.614 5.141 4.527 0.000 0.000 0.308 299 F C 0.398 176.220 175.800 0.037 0.000 1.112 299 F CA -0.409 57.520 58.000 -0.117 0.000 0.972 299 F CB 1.871 40.728 39.000 -0.240 0.000 1.295 299 F HN 0.518 nan 8.300 nan 0.000 0.440 300 S N 0.513 116.282 115.700 0.114 0.000 2.458 300 S HA 0.319 4.789 4.470 0.000 0.000 0.223 300 S C 0.407 175.082 174.600 0.126 0.000 1.019 300 S CA 0.597 58.833 58.200 0.059 0.000 0.937 300 S CB -0.385 62.864 63.200 0.082 0.000 0.788 300 S HN 1.170 nan 8.310 nan 0.000 0.511 301 S N 0.228 116.035 115.700 0.179 0.000 2.615 301 S HA 0.757 5.227 4.470 0.000 0.000 0.269 301 S C -1.207 173.625 174.600 0.386 0.000 1.161 301 S CA -1.177 57.052 58.200 0.048 0.000 0.817 301 S CB 1.023 64.166 63.200 -0.095 0.000 1.131 301 S HN 0.768 nan 8.310 nan 0.000 0.467 302 F N -1.032 119.010 119.950 0.154 0.000 2.626 302 F HA 0.896 5.423 4.527 0.000 0.000 0.311 302 F C -0.680 175.155 175.800 0.057 0.000 1.088 302 F CA -0.372 57.770 58.000 0.237 0.000 0.949 302 F CB 1.600 40.858 39.000 0.430 0.000 1.322 302 F HN 0.905 nan 8.300 nan 0.000 0.461 303 T N 1.296 115.930 114.554 0.133 0.000 2.886 303 T HA 0.681 5.031 4.350 0.000 0.000 0.292 303 T C -1.211 173.442 174.700 -0.079 0.000 1.012 303 T CA -0.780 61.268 62.100 -0.086 0.000 0.982 303 T CB 1.321 70.087 68.868 -0.170 0.000 1.018 303 T HN 0.869 nan 8.240 nan 0.000 0.451 304 L N 4.221 125.239 121.223 -0.341 0.000 2.292 304 L HA 0.548 4.888 4.340 0.000 0.000 0.284 304 L C 0.277 176.706 176.870 -0.735 0.000 1.065 304 L CA -0.862 53.574 54.840 -0.673 0.000 0.806 304 L CB 1.134 42.396 42.059 -1.329 0.000 1.175 304 L HN 0.485 nan 8.230 nan 0.000 0.431 305 M N 3.913 123.309 119.600 -0.340 0.000 2.436 305 M HA 0.459 4.939 4.480 0.000 0.000 0.331 305 M C -0.471 175.863 176.300 0.056 0.000 1.135 305 M CA -0.673 54.568 55.300 -0.098 0.000 0.987 305 M CB 2.143 34.691 32.600 -0.087 0.000 1.687 305 M HN 0.522 nan 8.290 nan 0.000 0.445 306 K N 1.590 122.063 120.400 0.121 0.000 2.281 306 K HA 0.813 5.133 4.320 0.000 0.000 0.242 306 K C -1.169 175.419 176.600 -0.021 0.000 0.971 306 K CA -0.896 55.393 56.287 0.004 0.000 0.834 306 K CB 1.798 34.247 32.500 -0.085 0.000 1.181 306 K HN 0.609 nan 8.250 nan 0.000 0.435 307 L N 2.318 123.519 121.223 -0.036 0.000 2.397 307 L HA 0.282 4.622 4.340 0.000 0.000 0.271 307 L C 1.142 177.980 176.870 -0.055 0.000 1.148 307 L CA -0.407 54.420 54.840 -0.021 0.000 0.825 307 L CB 0.808 42.870 42.059 0.006 0.000 1.117 307 L HN 0.717 nan 8.230 nan 0.000 0.456 308 R N 0.634 121.075 120.500 -0.097 0.000 2.334 308 R HA 0.203 4.543 4.340 0.000 0.000 0.212 308 R C -0.167 175.899 176.300 -0.390 0.000 0.897 308 R CA 0.001 55.963 56.100 -0.229 0.000 1.056 308 R CB 0.309 30.441 30.300 -0.279 0.000 1.046 308 R HN 0.538 nan 8.270 nan 0.000 0.513 309 H N -1.255 117.815 119.070 -0.000 0.000 2.946 309 H HA 0.179 4.735 4.556 0.000 0.000 0.365 309 H C -0.667 174.665 175.328 0.005 0.000 1.197 309 H CA -0.932 55.116 56.048 -0.000 0.000 1.131 309 H CB 1.846 31.605 29.762 -0.004 0.000 1.849 309 H HN -0.139 nan 8.280 nan 0.000 0.555 310 S N 0.028 115.827 115.700 0.164 0.000 2.568 310 S HA -0.013 4.457 4.470 0.000 0.000 0.282 310 S C 1.048 175.696 174.600 0.079 0.000 1.338 310 S CA -0.115 58.139 58.200 0.090 0.000 1.045 310 S CB 0.429 63.669 63.200 0.066 0.000 0.873 310 S HN 0.596 nan 8.310 nan 0.000 0.516 311 S N 3.799 119.536 115.700 0.061 0.000 2.440 311 S HA -0.104 4.366 4.470 0.000 0.000 0.238 311 S C 2.082 176.710 174.600 0.046 0.000 1.010 311 S CA 0.960 59.193 58.200 0.054 0.000 0.972 311 S CB -0.553 62.676 63.200 0.048 0.000 0.774 311 S HN 0.840 nan 8.310 nan 0.000 0.501 312 A N 1.090 123.936 122.820 0.042 0.000 2.076 312 A HA -0.079 4.241 4.320 0.000 0.000 0.220 312 A C 2.010 179.609 177.584 0.025 0.000 1.160 312 A CA 1.101 53.158 52.037 0.034 0.000 0.653 312 A CB -0.493 18.525 19.000 0.030 0.000 0.801 312 A HN 0.445 nan 8.150 nan 0.000 0.455 313 L N -0.122 121.112 121.223 0.019 0.000 2.027 313 L HA 0.040 4.380 4.340 0.000 0.000 0.206 313 L C 2.440 179.315 176.870 0.008 0.000 1.074 313 L CA 2.247 57.083 54.840 -0.007 0.000 0.745 313 L CB -1.173 40.865 42.059 -0.036 0.000 0.898 313 L HN 0.287 nan 8.230 nan 0.000 0.433 314 G N -0.985 107.836 108.800 0.035 0.000 2.440 314 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 314 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 314 G C 1.535 176.458 174.900 0.039 0.000 1.154 314 G CA 0.675 45.805 45.100 0.050 0.000 0.767 314 G HN 0.602 nan 8.290 nan 0.000 0.552 315 G N 1.073 109.895 108.800 0.036 0.000 2.440 315 G HA2 0.015 3.975 3.960 0.000 0.000 0.218 315 G HA3 0.015 3.975 3.960 0.000 0.000 0.218 315 G C 2.046 176.968 174.900 0.038 0.000 1.154 315 G CA 1.561 46.682 45.100 0.036 0.000 0.767 315 G HN 0.673 nan 8.290 nan 0.000 0.552 316 A N 0.460 123.301 122.820 0.036 0.000 1.898 316 A HA 0.008 4.328 4.320 0.000 0.000 0.216 316 A C 2.637 180.232 177.584 0.020 0.000 1.181 316 A CA 2.267 54.335 52.037 0.051 0.000 0.620 316 A CB -0.787 18.243 19.000 0.050 0.000 0.819 316 A HN 0.436 nan 8.150 nan 0.000 0.442 317 S N -0.436 115.260 115.700 -0.006 0.000 2.356 317 S HA -0.106 4.364 4.470 0.000 0.000 0.223 317 S C 1.961 176.553 174.600 -0.013 0.000 1.032 317 S CA 1.466 59.644 58.200 -0.037 0.000 1.005 317 S CB -0.495 62.700 63.200 -0.010 0.000 0.867 317 S HN 0.486 nan 8.310 nan 0.000 0.449 318 L N 0.813 122.049 121.223 0.021 0.000 2.017 318 L HA -0.008 4.332 4.340 0.000 0.000 0.208 318 L C 2.895 179.804 176.870 0.065 0.000 1.073 318 L CA 1.287 56.150 54.840 0.038 0.000 0.745 318 L CB -1.157 40.924 42.059 0.036 0.000 0.894 318 L HN 0.490 nan 8.230 nan 0.000 0.432 319 G N -0.465 108.374 108.800 0.065 0.000 2.442 319 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 319 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 319 G C 1.737 176.744 174.900 0.178 0.000 1.141 319 G CA 0.907 46.072 45.100 0.109 0.000 0.763 319 G HN 0.485 nan 8.290 nan 0.000 0.554 320 A N 0.813 123.677 122.820 0.073 0.000 1.872 320 A HA 0.050 4.370 4.320 0.000 0.000 0.214 320 A C 2.328 179.928 177.584 0.027 0.000 1.187 320 A CA 2.017 54.022 52.037 -0.053 0.000 0.614 320 A CB -0.402 18.328 19.000 -0.449 0.000 0.826 320 A HN 0.306 nan 8.150 nan 0.000 0.442 321 R N -0.082 120.424 120.500 0.010 0.000 2.127 321 R HA -0.188 4.152 4.340 0.000 0.000 0.238 321 R C 2.012 178.359 176.300 0.078 0.000 1.134 321 R CA 2.087 58.201 56.100 0.024 0.000 0.975 321 R CB -1.168 29.141 30.300 0.015 0.000 0.865 321 R HN 0.776 nan 8.270 nan 0.000 0.447 322 H N 0.132 119.221 119.070 0.032 0.000 2.489 322 H HA -0.112 4.444 4.556 0.000 0.000 0.295 322 H C 0.836 176.197 175.328 0.056 0.000 1.082 322 H CA 1.741 57.816 56.048 0.045 0.000 1.295 322 H CB 0.244 30.039 29.762 0.055 0.000 1.380 322 H HN 0.389 nan 8.280 nan 0.000 0.548 323 I N -3.883 116.685 120.570 -0.003 0.000 4.081 323 I HA 0.427 4.597 4.170 0.000 0.000 0.333 323 I C 1.418 177.551 176.117 0.027 0.000 1.413 323 I CA 0.438 61.721 61.300 -0.028 0.000 1.110 323 I CB 0.796 38.834 38.000 0.064 0.000 1.082 323 I HN 0.186 nan 8.210 nan 0.000 0.402 324 G N 0.670 109.490 108.800 0.034 0.000 2.179 324 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 324 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 324 G C 0.019 174.964 174.900 0.074 0.000 0.990 324 G CA 0.229 45.352 45.100 0.038 0.000 0.646 324 G HN 0.755 nan 8.290 nan 0.000 0.517 325 H N -0.024 119.023 119.070 -0.038 0.000 2.489 325 H HA 0.660 5.217 4.556 0.000 0.000 0.322 325 H C 0.030 175.277 175.328 -0.134 0.000 1.091 325 H CA -0.990 55.007 56.048 -0.086 0.000 1.291 325 H CB 1.193 30.870 29.762 -0.142 0.000 1.436 325 H HN 0.294 nan 8.280 nan 0.000 0.480 326 L N 6.567 127.391 121.223 -0.664 0.000 2.342 326 L HA 0.232 4.572 4.340 0.000 0.000 0.285 326 L C -1.129 175.241 176.870 -0.834 0.000 1.095 326 L CA -0.442 54.069 54.840 -0.548 0.000 0.843 326 L CB -0.214 41.663 42.059 -0.302 0.000 1.201 326 L HN 0.637 nan 8.230 nan 0.000 0.445 327 L N 8.917 129.806 121.223 -0.557 0.000 2.369 327 L HA 0.452 4.792 4.340 0.000 0.000 0.279 327 L C -2.054 174.670 176.870 -0.245 0.000 1.108 327 L CA -1.285 53.333 54.840 -0.371 0.000 0.852 327 L CB 0.074 41.981 42.059 -0.254 0.000 1.169 327 L HN 0.517 nan 8.230 nan 0.000 0.452 328 P HA 0.133 nan 4.420 nan 0.000 0.264 328 P C -0.850 176.324 177.300 -0.211 0.000 1.193 328 P CA 0.382 63.385 63.100 -0.162 0.000 0.763 328 P CB 0.463 32.102 31.700 -0.101 0.000 0.810 329 M N 2.294 121.706 119.600 -0.313 0.000 2.393 329 M HA 0.215 4.695 4.480 0.000 0.000 0.299 329 M C -0.529 175.459 176.300 -0.520 0.000 1.103 329 M CA -0.583 54.404 55.300 -0.521 0.000 0.910 329 M CB 2.184 34.203 32.600 -0.969 0.000 1.659 329 M HN 0.194 nan 8.290 nan 0.000 0.445 330 D N 2.147 122.328 120.400 -0.366 0.000 2.499 330 D HA 0.206 4.846 4.640 0.000 0.000 0.225 330 D C 0.359 176.572 176.300 -0.144 0.000 1.124 330 D CA -0.165 53.718 54.000 -0.196 0.000 0.938 330 D CB 0.277 41.029 40.800 -0.080 0.000 1.014 330 D HN 0.355 nan 8.370 nan 0.000 0.517 331 Y N 1.028 121.331 120.300 0.005 0.000 2.274 331 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 331 Y C 2.680 178.584 175.900 0.008 0.000 1.145 331 Y CA 1.320 59.423 58.100 0.006 0.000 1.203 331 Y CB -0.383 38.072 38.460 -0.008 0.000 0.984 331 Y HN 0.384 nan 8.280 nan 0.000 0.533 332 S N -0.704 115.076 115.700 0.133 0.000 2.428 332 S HA -0.046 4.424 4.470 0.000 0.000 0.230 332 S C 2.113 176.742 174.600 0.049 0.000 1.014 332 S CA 0.575 58.820 58.200 0.076 0.000 0.957 332 S CB -0.555 62.676 63.200 0.051 0.000 0.784 332 S HN 0.316 nan 8.310 nan 0.000 0.499 333 A N 2.086 124.935 122.820 0.049 0.000 2.119 333 A HA 0.150 4.470 4.320 0.000 0.000 0.216 333 A C 1.834 179.443 177.584 0.041 0.000 1.152 333 A CA 0.842 52.903 52.037 0.041 0.000 0.708 333 A CB -0.443 18.596 19.000 0.064 0.000 0.805 333 A HN 0.512 nan 8.150 nan 0.000 0.460 334 N N -0.187 118.565 118.700 0.087 0.000 2.422 334 N HA 0.307 5.047 4.740 0.000 0.000 0.181 334 N C 0.161 175.700 175.510 0.049 0.000 1.080 334 N CA 0.994 54.116 53.050 0.120 0.000 0.893 334 N CB 0.314 38.902 38.487 0.168 0.000 0.973 334 N HN 0.488 nan 8.380 nan 0.000 0.456 335 A N -0.052 122.786 122.820 0.030 0.000 2.606 335 A HA 0.767 5.087 4.320 0.000 0.000 0.293 335 A C -1.396 176.188 177.584 0.000 0.000 1.082 335 A CA -0.671 51.372 52.037 0.009 0.000 0.685 335 A CB 1.096 20.108 19.000 0.019 0.000 1.284 335 A HN 0.045 nan 8.150 nan 0.000 0.408 336 I N -1.108 119.462 120.570 0.001 0.000 2.994 336 I HA 0.765 4.935 4.170 0.000 0.000 0.306 336 I C 0.228 176.355 176.117 0.018 0.000 1.195 336 I CA -1.020 60.282 61.300 0.004 0.000 1.001 336 I CB 2.000 40.005 38.000 0.010 0.000 1.244 336 I HN 0.829 nan 8.210 nan 0.000 0.437 337 A N 2.415 125.225 122.820 -0.016 0.000 2.401 337 A HA 0.604 4.924 4.320 0.000 0.000 0.259 337 A C 0.025 177.614 177.584 0.008 0.000 1.103 337 A CA -0.092 51.902 52.037 -0.073 0.000 0.789 337 A CB -0.182 18.751 19.000 -0.112 0.000 1.035 337 A HN 0.908 nan 8.150 nan 0.000 0.491 338 F N -0.001 119.877 119.950 -0.119 0.000 2.746 338 F HA 0.556 5.083 4.527 0.000 0.000 0.313 338 F C -0.317 175.464 175.800 -0.032 0.000 1.095 338 F CA -0.710 57.234 58.000 -0.094 0.000 1.224 338 F CB 0.141 39.059 39.000 -0.136 0.000 1.060 338 F HN 0.480 nan 8.300 nan 0.000 0.584 339 Y N 0.727 120.607 120.300 -0.699 0.000 2.521 339 Y HA 0.604 5.155 4.550 0.000 0.000 0.332 339 Y C -1.301 174.351 175.900 -0.414 0.000 1.121 339 Y CA -1.312 56.504 58.100 -0.474 0.000 1.037 339 Y CB 1.825 39.904 38.460 -0.634 0.000 1.330 339 Y HN -0.017 nan 8.280 nan 0.000 0.452 340 S N 4.160 119.303 115.700 -0.928 0.000 2.564 340 S HA 0.734 5.204 4.470 0.000 0.000 0.274 340 S C -2.445 171.540 174.600 -1.026 0.000 1.124 340 S CA -0.409 57.298 58.200 -0.820 0.000 0.869 340 S CB 1.319 64.231 63.200 -0.481 0.000 1.105 340 S HN 0.647 nan 8.310 nan 0.000 0.472 341 Y N 1.537 121.188 120.300 -1.082 0.000 2.442 341 Y HA 0.487 5.037 4.550 0.000 0.000 0.330 341 Y C -0.642 174.770 175.900 -0.813 0.000 1.100 341 Y CA -0.341 57.203 58.100 -0.927 0.000 1.034 341 Y CB 1.832 39.736 38.460 -0.928 0.000 1.285 341 Y HN 0.715 nan 8.280 nan 0.000 0.440 342 T N 4.460 118.429 114.554 -0.975 0.000 2.807 342 T HA 0.584 4.934 4.350 0.000 0.000 0.279 342 T C -0.862 173.337 174.700 -0.836 0.000 0.993 342 T CA -0.399 61.272 62.100 -0.715 0.000 0.970 342 T CB 0.275 68.906 68.868 -0.396 0.000 0.950 342 T HN 0.371 nan 8.240 nan 0.000 0.441 343 F N 2.681 122.424 119.950 -0.344 0.000 2.471 343 F HA 0.447 4.974 4.527 0.000 0.000 0.353 343 F C 1.520 177.182 175.800 -0.229 0.000 1.113 343 F CA -0.095 57.766 58.000 -0.232 0.000 1.262 343 F CB 1.095 39.940 39.000 -0.258 0.000 1.146 343 F HN 0.611 nan 8.300 nan 0.000 0.578 344 S N 0.000 115.716 115.700 0.027 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 344 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517