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 2wkj_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.330 175.328 0.004 0.000 0.993 -1 H CA 0.000 56.049 56.048 0.001 0.000 1.023 -1 H CB 0.000 29.764 29.762 0.003 0.000 1.292 0 H N 0.008 119.158 119.070 0.133 0.000 2.421 0 H HA -0.111 4.443 4.556 -0.004 0.000 0.298 0 H C 1.906 177.268 175.328 0.057 0.000 1.087 0 H CA 2.364 58.457 56.048 0.075 0.000 1.330 0 H CB -1.573 28.219 29.762 0.049 0.000 1.388 0 H HN 0.742 nan 8.280 nan 0.000 0.526 1 H N -0.786 118.319 119.070 0.057 0.000 2.495 1 H HA 0.537 5.091 4.556 -0.004 0.000 0.287 1 H C 2.524 177.882 175.328 0.050 0.000 1.033 1 H CA 1.299 57.374 56.048 0.046 0.000 1.307 1 H CB -0.352 29.434 29.762 0.040 0.000 1.401 1 H HN 0.987 nan 8.280 nan 0.000 0.555 2 A N 0.111 122.967 122.820 0.061 0.000 2.460 2 A HA 0.213 4.531 4.320 -0.004 0.000 0.258 2 A C 2.171 179.780 177.584 0.042 0.000 1.300 2 A CA 0.787 52.859 52.037 0.057 0.000 0.913 2 A CB -0.831 18.210 19.000 0.068 0.000 1.031 2 A HN 0.484 nan 8.150 nan 0.000 0.512 3 T N 2.406 116.981 114.554 0.035 0.000 2.684 3 T HA -0.252 4.096 4.350 -0.004 0.000 0.267 3 T C 1.725 176.442 174.700 0.028 0.000 1.032 3 T CA 2.136 64.249 62.100 0.022 0.000 1.155 3 T CB -0.496 68.387 68.868 0.024 0.000 0.857 3 T HN 0.913 nan 8.240 nan 0.000 0.457 4 N N 1.497 120.222 118.700 0.041 0.000 2.609 4 N HA -0.011 4.727 4.740 -0.004 0.000 0.190 4 N C 1.275 176.829 175.510 0.073 0.000 1.157 4 N CA 0.484 53.564 53.050 0.051 0.000 0.918 4 N CB -0.846 37.669 38.487 0.047 0.000 0.978 4 N HN 0.402 nan 8.380 nan 0.000 0.448 5 L N -0.894 120.379 121.223 0.083 0.000 2.558 5 L HA 0.152 4.490 4.340 -0.004 0.000 0.225 5 L C 1.217 178.183 176.870 0.161 0.000 1.128 5 L CA -0.303 54.624 54.840 0.146 0.000 0.868 5 L CB -0.120 42.040 42.059 0.169 0.000 1.006 5 L HN 0.136 nan 8.230 nan 0.000 0.454 6 R N 0.868 121.407 120.500 0.064 0.000 2.537 6 R HA 0.387 4.725 4.340 -0.004 0.000 0.280 6 R C 0.155 176.533 176.300 0.129 0.000 1.058 6 R CA 0.948 57.068 56.100 0.033 0.000 1.057 6 R CB 0.449 30.747 30.300 -0.003 0.000 0.973 6 R HN 0.176 nan 8.270 nan 0.000 0.438 7 G N 1.228 110.141 108.800 0.189 0.000 2.339 7 G HA2 0.045 4.003 3.960 -0.004 0.000 0.275 7 G HA3 0.045 4.003 3.960 -0.004 0.000 0.275 7 G C -1.777 173.300 174.900 0.294 0.000 1.323 7 G CA -0.594 44.632 45.100 0.210 0.000 0.927 7 G HN 0.502 nan 8.290 nan 0.000 0.486 8 V N 1.646 121.690 119.914 0.217 0.000 2.334 8 V HA 0.661 4.778 4.120 -0.004 0.000 0.281 8 V C 0.197 176.411 176.094 0.199 0.000 1.016 8 V CA -0.150 62.270 62.300 0.201 0.000 0.832 8 V CB 0.948 32.777 31.823 0.010 0.000 0.999 8 V HN 0.614 nan 8.190 nan 0.000 0.439 9 M N 4.164 123.915 119.600 0.252 0.000 2.253 9 M HA 0.665 5.143 4.480 -0.004 0.000 0.314 9 M C -0.038 176.322 176.300 0.100 0.000 1.019 9 M CA -0.526 54.855 55.300 0.134 0.000 0.932 9 M CB 2.160 34.768 32.600 0.014 0.000 1.606 9 M HN 0.572 nan 8.290 nan 0.000 0.430 10 A N 2.470 125.359 122.820 0.115 0.000 2.440 10 A HA 0.651 4.969 4.320 -0.004 0.000 0.251 10 A C 0.404 177.928 177.584 -0.100 0.000 1.089 10 A CA -0.449 51.585 52.037 -0.005 0.000 0.779 10 A CB 0.235 19.282 19.000 0.078 0.000 1.022 10 A HN 0.934 nan 8.150 nan 0.000 0.492 11 A N 2.950 125.626 122.820 -0.240 0.000 2.457 11 A HA 0.464 4.782 4.320 -0.004 0.000 0.298 11 A C 0.094 177.606 177.584 -0.120 0.000 1.288 11 A CA -0.328 51.619 52.037 -0.150 0.000 0.956 11 A CB -0.574 18.268 19.000 -0.262 0.000 1.135 11 A HN 1.138 nan 8.150 nan 0.000 0.535 12 L N 3.458 124.643 121.223 -0.064 0.000 2.453 12 L HA 0.273 4.611 4.340 -0.004 0.000 0.272 12 L C 0.003 176.781 176.870 -0.152 0.000 1.182 12 L CA 0.379 55.172 54.840 -0.078 0.000 0.858 12 L CB 0.253 42.286 42.059 -0.044 0.000 1.120 12 L HN 0.615 nan 8.230 nan 0.000 0.474 13 L N 4.007 125.133 121.223 -0.162 0.000 2.436 13 L HA 0.336 4.674 4.340 -0.004 0.000 0.265 13 L C 0.371 177.090 176.870 -0.252 0.000 1.168 13 L CA -0.202 54.499 54.840 -0.232 0.000 0.815 13 L CB 0.734 42.680 42.059 -0.189 0.000 1.109 13 L HN 0.590 nan 8.230 nan 0.000 0.462 14 T N 2.571 116.912 114.554 -0.356 0.000 2.770 14 T HA 0.352 4.700 4.350 -0.004 0.000 0.297 14 T C -2.457 171.774 174.700 -0.782 0.000 0.997 14 T CA -1.230 60.575 62.100 -0.492 0.000 0.949 14 T CB 1.289 69.853 68.868 -0.507 0.000 0.941 14 T HN 0.244 nan 8.240 nan 0.000 0.457 15 P HA 0.422 nan 4.420 nan 0.000 0.275 15 P C -0.912 176.033 177.300 -0.592 0.000 1.227 15 P CA -0.392 62.426 63.100 -0.469 0.000 0.781 15 P CB 0.425 31.987 31.700 -0.230 0.000 0.906 16 F N 0.820 120.747 119.950 -0.037 0.000 2.561 16 F HA 0.360 4.884 4.527 -0.005 0.000 0.321 16 F C 0.889 176.672 175.800 -0.028 0.000 1.065 16 F CA -0.698 57.286 58.000 -0.026 0.000 0.934 16 F CB 0.805 39.796 39.000 -0.015 0.000 1.215 16 F HN 0.269 nan 8.300 nan 0.000 0.471 17 D N -0.131 120.378 120.400 0.181 0.000 2.478 17 D HA 0.101 4.739 4.640 -0.004 0.000 0.269 17 D C 0.785 177.126 176.300 0.069 0.000 1.232 17 D CA -0.319 53.732 54.000 0.085 0.000 1.059 17 D CB 0.446 41.281 40.800 0.059 0.000 1.104 17 D HN 0.315 nan 8.370 nan 0.000 0.566 18 Q N -1.226 118.594 119.800 0.034 0.000 2.291 18 Q HA -0.116 4.222 4.340 -0.004 0.000 0.206 18 Q C 1.222 177.231 176.000 0.015 0.000 0.976 18 Q CA 1.305 57.119 55.803 0.018 0.000 0.875 18 Q CB -0.067 28.676 28.738 0.008 0.000 0.927 18 Q HN 0.499 nan 8.270 nan 0.000 0.450 19 Q N -0.396 119.415 119.800 0.019 0.000 2.280 19 Q HA 0.093 4.431 4.340 -0.004 0.000 0.201 19 Q C -0.141 175.854 176.000 -0.008 0.000 0.890 19 Q CA 0.021 55.828 55.803 0.006 0.000 0.947 19 Q CB 0.591 29.334 28.738 0.008 0.000 1.081 19 Q HN 0.197 nan 8.270 nan 0.000 0.502 20 Q N -2.466 117.334 119.800 0.001 0.000 2.465 20 Q HA -0.208 4.130 4.340 -0.004 0.000 0.248 20 Q C -0.328 175.638 176.000 -0.057 0.000 0.819 20 Q CA 0.738 56.496 55.803 -0.076 0.000 1.219 20 Q CB -2.202 26.437 28.738 -0.165 0.000 1.472 20 Q HN 0.412 nan 8.270 nan 0.000 0.630 21 A N 0.663 123.521 122.820 0.063 0.000 2.271 21 A HA 0.591 4.909 4.320 -0.004 0.000 0.288 21 A C 0.231 177.974 177.584 0.266 0.000 1.094 21 A CA -0.450 51.656 52.037 0.114 0.000 0.828 21 A CB 0.471 19.512 19.000 0.068 0.000 1.091 21 A HN 0.266 nan 8.150 nan 0.000 0.493 22 L N 0.702 122.075 121.223 0.250 0.000 2.540 22 L HA 0.107 4.445 4.340 -0.004 0.000 0.276 22 L C -0.118 176.801 176.870 0.082 0.000 1.212 22 L CA 0.464 55.414 54.840 0.183 0.000 0.893 22 L CB 0.065 42.177 42.059 0.088 0.000 1.138 22 L HN 0.634 nan 8.230 nan 0.000 0.491 23 D N 4.223 124.634 120.400 0.020 0.000 2.479 23 D HA 0.128 4.765 4.640 -0.004 0.000 0.218 23 D C 0.769 177.047 176.300 -0.038 0.000 1.131 23 D CA -0.100 53.896 54.000 -0.006 0.000 0.916 23 D CB 0.629 41.420 40.800 -0.016 0.000 1.022 23 D HN 0.620 nan 8.370 nan 0.000 0.515 24 K N 1.878 122.264 120.400 -0.022 0.000 2.097 24 K HA -0.097 4.221 4.320 -0.004 0.000 0.206 24 K C 1.825 178.406 176.600 -0.033 0.000 1.049 24 K CA 1.183 57.451 56.287 -0.031 0.000 0.933 24 K CB 0.124 32.612 32.500 -0.021 0.000 0.717 24 K HN 0.392 nan 8.250 nan 0.000 0.442 25 A N 1.015 123.820 122.820 -0.024 0.000 1.898 25 A HA -0.130 4.188 4.320 -0.004 0.000 0.216 25 A C 2.195 179.761 177.584 -0.030 0.000 1.181 25 A CA 1.720 53.743 52.037 -0.022 0.000 0.620 25 A CB -0.438 18.554 19.000 -0.014 0.000 0.819 25 A HN 0.152 nan 8.150 nan 0.000 0.442 26 S N -0.610 115.066 115.700 -0.039 0.000 2.406 26 S HA -0.087 4.381 4.470 -0.004 0.000 0.228 26 S C 1.825 176.385 174.600 -0.066 0.000 1.020 26 S CA 1.194 59.362 58.200 -0.054 0.000 0.965 26 S CB -0.346 62.817 63.200 -0.062 0.000 0.798 26 S HN 0.499 nan 8.310 nan 0.000 0.488 27 L N 2.232 123.410 121.223 -0.075 0.000 2.017 27 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 27 L C 2.169 179.013 176.870 -0.045 0.000 1.073 27 L CA 1.754 56.548 54.840 -0.078 0.000 0.745 27 L CB -0.435 41.571 42.059 -0.087 0.000 0.894 27 L HN 0.109 nan 8.230 nan 0.000 0.432 28 R N -1.016 119.463 120.500 -0.035 0.000 2.075 28 R HA -0.156 4.181 4.340 -0.004 0.000 0.232 28 R C 2.407 178.707 176.300 -0.000 0.000 1.126 28 R CA 1.282 57.370 56.100 -0.019 0.000 0.963 28 R CB -0.385 29.903 30.300 -0.020 0.000 0.858 28 R HN 0.213 nan 8.270 nan 0.000 0.435 29 R N 1.196 121.693 120.500 -0.004 0.000 2.096 29 R HA -0.119 4.219 4.340 -0.004 0.000 0.235 29 R C 2.019 178.348 176.300 0.047 0.000 1.127 29 R CA 1.161 57.269 56.100 0.014 0.000 0.968 29 R CB -0.628 29.663 30.300 -0.015 0.000 0.861 29 R HN 0.168 nan 8.270 nan 0.000 0.440 30 L N -0.334 120.898 121.223 0.015 0.000 2.056 30 L HA -0.053 4.285 4.340 -0.004 0.000 0.207 30 L C 1.898 178.836 176.870 0.114 0.000 1.078 30 L CA 1.489 56.359 54.840 0.050 0.000 0.749 30 L CB -0.454 41.596 42.059 -0.016 0.000 0.901 30 L HN 0.049 nan 8.230 nan 0.000 0.433 31 V N -0.374 119.573 119.914 0.056 0.000 2.295 31 V HA -0.282 3.836 4.120 -0.004 0.000 0.246 31 V C 2.700 178.835 176.094 0.068 0.000 1.049 31 V CA 1.749 64.078 62.300 0.048 0.000 1.024 31 V CB -0.756 31.072 31.823 0.007 0.000 0.648 31 V HN 0.500 nan 8.190 nan 0.000 0.447 32 Q N -1.002 118.842 119.800 0.073 0.000 2.124 32 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 32 Q C 2.076 178.146 176.000 0.116 0.000 0.977 32 Q CA 1.784 57.630 55.803 0.071 0.000 0.850 32 Q CB -0.606 28.168 28.738 0.060 0.000 0.901 32 Q HN 0.676 nan 8.270 nan 0.000 0.429 33 F N 2.095 122.051 119.950 0.009 0.000 2.102 33 F HA -0.174 4.351 4.527 -0.004 0.000 0.298 33 F C 1.895 177.723 175.800 0.047 0.000 1.105 33 F CA 1.234 59.250 58.000 0.026 0.000 1.239 33 F CB -0.234 38.785 39.000 0.031 0.000 0.991 33 F HN 0.107 nan 8.300 nan 0.000 0.474 34 N N 0.839 119.620 118.700 0.135 0.000 2.104 34 N HA -0.206 4.531 4.740 -0.004 0.000 0.190 34 N C 2.082 177.583 175.510 -0.016 0.000 1.024 34 N CA 2.018 55.095 53.050 0.045 0.000 0.853 34 N CB -0.359 38.188 38.487 0.100 0.000 1.008 34 N HN 0.364 nan 8.380 nan 0.000 0.424 35 I N 1.362 121.930 120.570 -0.003 0.000 2.179 35 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 35 I C 2.717 178.805 176.117 -0.049 0.000 1.088 35 I CA 1.073 62.363 61.300 -0.016 0.000 1.357 35 I CB -0.296 37.699 38.000 -0.008 0.000 1.051 35 I HN 0.211 nan 8.210 nan 0.000 0.409 36 Q N 1.063 120.817 119.800 -0.078 0.000 2.124 36 Q HA -0.259 4.079 4.340 -0.004 0.000 0.202 36 Q C 2.000 177.904 176.000 -0.159 0.000 0.977 36 Q CA 1.673 57.410 55.803 -0.109 0.000 0.850 36 Q CB -0.012 28.659 28.738 -0.112 0.000 0.901 36 Q HN 0.652 nan 8.270 nan 0.000 0.429 37 Q N -1.593 118.078 119.800 -0.215 0.000 2.403 37 Q HA 0.146 4.484 4.340 -0.004 0.000 0.203 37 Q C 0.676 176.648 176.000 -0.047 0.000 0.932 37 Q CA 0.579 56.272 55.803 -0.183 0.000 0.945 37 Q CB 0.538 29.149 28.738 -0.213 0.000 1.045 37 Q HN 0.417 nan 8.270 nan 0.000 0.511 38 G N 1.332 110.111 108.800 -0.034 0.000 2.130 38 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.216 38 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.216 38 G C -0.127 174.795 174.900 0.035 0.000 0.999 38 G CA -0.054 45.047 45.100 0.002 0.000 0.686 38 G HN 0.392 nan 8.290 nan 0.000 0.515 39 I N 1.038 121.633 120.570 0.041 0.000 2.813 39 I HA 0.258 4.426 4.170 -0.004 0.000 0.287 39 I C 1.266 177.414 176.117 0.053 0.000 1.196 39 I CA -0.218 61.117 61.300 0.059 0.000 1.421 39 I CB 0.647 38.690 38.000 0.073 0.000 1.365 39 I HN 0.145 nan 8.210 nan 0.000 0.591 40 D N 4.538 124.979 120.400 0.068 0.000 2.277 40 D HA 0.145 4.783 4.640 -0.004 0.000 0.208 40 D C 0.593 176.933 176.300 0.067 0.000 0.962 40 D CA 1.093 55.135 54.000 0.070 0.000 0.865 40 D CB 0.181 41.037 40.800 0.094 0.000 0.939 40 D HN 0.676 nan 8.370 nan 0.000 0.510 41 G N -0.810 108.032 108.800 0.071 0.000 2.441 41 G HA2 0.491 4.449 3.960 -0.004 0.000 0.294 41 G HA3 0.491 4.449 3.960 -0.004 0.000 0.294 41 G C -1.974 172.963 174.900 0.062 0.000 1.393 41 G CA -0.820 44.316 45.100 0.059 0.000 0.796 41 G HN 0.027 nan 8.290 nan 0.000 0.494 42 L N 0.021 121.278 121.223 0.058 0.000 2.386 42 L HA 0.512 4.849 4.340 -0.004 0.000 0.271 42 L C -1.437 175.502 176.870 0.116 0.000 0.993 42 L CA -0.966 53.914 54.840 0.068 0.000 0.819 42 L CB 2.627 44.713 42.059 0.045 0.000 1.294 42 L HN 0.645 nan 8.230 nan 0.000 0.414 43 Y N 3.269 123.532 120.300 -0.061 0.000 2.417 43 Y HA 0.554 5.102 4.550 -0.004 0.000 0.336 43 Y C -0.734 175.130 175.900 -0.060 0.000 0.961 43 Y CA -0.604 57.446 58.100 -0.083 0.000 1.215 43 Y CB 1.165 39.493 38.460 -0.219 0.000 1.120 43 Y HN 0.214 nan 8.280 nan 0.000 0.499 44 V N 5.379 125.183 119.914 -0.183 0.000 2.483 44 V HA 0.558 4.676 4.120 -0.004 0.000 0.295 44 V C 0.707 176.677 176.094 -0.205 0.000 1.035 44 V CA -0.188 62.049 62.300 -0.104 0.000 0.896 44 V CB 1.141 33.010 31.823 0.077 0.000 0.986 44 V HN 1.018 nan 8.190 nan 0.000 0.447 45 G N 3.320 112.030 108.800 -0.150 0.000 2.160 45 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.244 45 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.244 45 G C 0.488 175.340 174.900 -0.081 0.000 1.022 45 G CA 0.158 45.181 45.100 -0.129 0.000 0.741 45 G HN 1.318 nan 8.290 nan 0.000 0.508 46 G N -0.665 108.045 108.800 -0.150 0.000 2.508 46 G HA2 0.544 4.502 3.960 -0.004 0.000 0.278 46 G HA3 0.544 4.502 3.960 -0.004 0.000 0.278 46 G C 1.321 176.087 174.900 -0.223 0.000 1.389 46 G CA 0.888 45.874 45.100 -0.190 0.000 1.050 46 G HN 0.610 nan 8.290 nan 0.000 0.522 47 S N -0.783 114.889 115.700 -0.046 0.000 2.365 47 S HA -0.161 4.306 4.470 -0.004 0.000 0.225 47 S C 2.539 177.024 174.600 -0.191 0.000 1.039 47 S CA 2.029 60.290 58.200 0.102 0.000 1.033 47 S CB -0.502 62.906 63.200 0.347 0.000 0.887 47 S HN 0.612 nan 8.310 nan 0.000 0.447 48 T N 1.228 115.561 114.554 -0.369 0.000 2.881 48 T HA -0.021 4.326 4.350 -0.004 0.000 0.270 48 T C 1.824 176.038 174.700 -0.811 0.000 1.068 48 T CA 1.179 62.717 62.100 -0.937 0.000 1.131 48 T CB -0.510 68.082 68.868 -0.460 0.000 0.871 48 T HN 0.548 nan 8.240 nan 0.000 0.479 49 G N 0.453 108.995 108.800 -0.429 0.000 2.848 49 G HA2 0.052 4.010 3.960 -0.004 0.000 0.208 49 G HA3 0.052 4.010 3.960 -0.004 0.000 0.208 49 G C 0.253 175.014 174.900 -0.232 0.000 1.152 49 G CA -0.006 44.909 45.100 -0.309 0.000 0.789 49 G HN 0.593 nan 8.290 nan 0.000 0.531 50 E N -1.645 118.415 120.200 -0.233 0.000 2.513 50 E HA -0.288 4.060 4.350 -0.004 0.000 0.257 50 E C 1.715 178.304 176.600 -0.017 0.000 1.098 50 E CA 0.050 56.460 56.400 0.016 0.000 0.752 50 E CB -1.459 28.373 29.700 0.220 0.000 1.324 50 E HN 0.507 nan 8.360 nan 0.000 0.403 51 A N -0.078 122.576 122.820 -0.277 0.000 1.917 51 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 51 A C 1.450 178.885 177.584 -0.248 0.000 1.182 51 A CA 1.738 53.550 52.037 -0.376 0.000 0.633 51 A CB -0.435 18.128 19.000 -0.729 0.000 0.819 51 A HN 0.315 nan 8.150 nan 0.000 0.448 52 F N -0.600 119.473 119.950 0.205 0.000 2.811 52 F HA 0.150 4.677 4.527 -0.001 0.000 0.301 52 F C 1.443 177.338 175.800 0.159 0.000 1.151 52 F CA 0.526 58.652 58.000 0.210 0.000 1.412 52 F CB -0.110 39.032 39.000 0.237 0.000 1.113 52 F HN 0.138 nan 8.300 nan 0.000 0.579 53 V N -2.925 117.126 119.914 0.229 0.000 3.070 53 V HA 0.364 4.482 4.120 -0.004 0.000 0.345 53 V C -0.050 176.103 176.094 0.097 0.000 1.403 53 V CA -0.292 62.101 62.300 0.155 0.000 1.155 53 V CB -0.659 31.254 31.823 0.151 0.000 1.140 53 V HN 0.139 nan 8.190 nan 0.000 0.505 54 Q N 1.367 121.229 119.800 0.104 0.000 2.377 54 Q HA 0.630 4.968 4.340 -0.004 0.000 0.271 54 Q C 0.101 176.144 176.000 0.072 0.000 1.077 54 Q CA -0.310 55.544 55.803 0.084 0.000 0.820 54 Q CB 2.575 31.368 28.738 0.091 0.000 1.347 54 Q HN 0.656 nan 8.270 nan 0.000 0.444 55 S N 0.934 116.667 115.700 0.055 0.000 2.608 55 S HA 0.208 4.676 4.470 -0.004 0.000 0.261 55 S C 1.222 175.846 174.600 0.039 0.000 1.314 55 S CA -0.553 57.675 58.200 0.046 0.000 0.992 55 S CB 0.427 63.648 63.200 0.034 0.000 0.935 55 S HN 0.674 nan 8.310 nan 0.000 0.564 56 L N 1.062 122.304 121.223 0.031 0.000 2.042 56 L HA -0.115 4.223 4.340 -0.004 0.000 0.210 56 L C 3.105 179.987 176.870 0.020 0.000 1.076 56 L CA 1.743 56.594 54.840 0.017 0.000 0.749 56 L CB -1.064 40.999 42.059 0.007 0.000 0.893 56 L HN 0.925 nan 8.230 nan 0.000 0.432 57 S N -0.202 115.513 115.700 0.025 0.000 2.370 57 S HA -0.222 4.246 4.470 -0.004 0.000 0.226 57 S C 1.839 176.460 174.600 0.034 0.000 1.033 57 S CA 1.636 59.855 58.200 0.031 0.000 1.011 57 S CB -0.108 63.108 63.200 0.027 0.000 0.852 57 S HN 0.442 nan 8.310 nan 0.000 0.457 58 E N 0.287 120.509 120.200 0.037 0.000 2.077 58 E HA -0.115 4.233 4.350 -0.004 0.000 0.193 58 E C 2.507 179.127 176.600 0.033 0.000 0.989 58 E CA 1.035 57.461 56.400 0.045 0.000 0.800 58 E CB -0.104 29.636 29.700 0.067 0.000 0.746 58 E HN 0.476 nan 8.360 nan 0.000 0.452 59 R N 0.775 121.289 120.500 0.023 0.000 2.081 59 R HA -0.145 4.193 4.340 -0.004 0.000 0.235 59 R C 2.214 178.516 176.300 0.004 0.000 1.131 59 R CA 1.361 57.459 56.100 -0.003 0.000 0.960 59 R CB -0.137 30.149 30.300 -0.023 0.000 0.856 59 R HN 0.219 nan 8.270 nan 0.000 0.436 60 E N 0.487 120.710 120.200 0.039 0.000 2.077 60 E HA -0.257 4.091 4.350 -0.004 0.000 0.193 60 E C 2.081 178.716 176.600 0.058 0.000 0.989 60 E CA 1.048 57.523 56.400 0.125 0.000 0.800 60 E CB -0.019 29.776 29.700 0.157 0.000 0.746 60 E HN 0.341 nan 8.360 nan 0.000 0.452 61 Q N 0.786 120.594 119.800 0.012 0.000 2.096 61 Q HA -0.180 4.158 4.340 -0.004 0.000 0.204 61 Q C 2.221 178.179 176.000 -0.070 0.000 0.982 61 Q CA 1.523 57.302 55.803 -0.040 0.000 0.850 61 Q CB 0.100 28.832 28.738 -0.010 0.000 0.901 61 Q HN 0.136 nan 8.270 nan 0.000 0.422 62 V N 1.102 120.992 119.914 -0.039 0.000 2.295 62 V HA -0.294 3.824 4.120 -0.004 0.000 0.246 62 V C 2.400 178.482 176.094 -0.020 0.000 1.049 62 V CA 1.686 63.961 62.300 -0.042 0.000 1.024 62 V CB -0.592 31.205 31.823 -0.044 0.000 0.648 62 V HN 0.403 nan 8.190 nan 0.000 0.447 63 L N -0.143 121.082 121.223 0.004 0.000 2.013 63 L HA -0.269 4.069 4.340 -0.004 0.000 0.212 63 L C 2.624 179.528 176.870 0.057 0.000 1.073 63 L CA 2.295 57.210 54.840 0.125 0.000 0.753 63 L CB -0.656 41.447 42.059 0.074 0.000 0.890 63 L HN 0.448 nan 8.230 nan 0.000 0.432 64 E N 0.683 120.628 120.200 -0.425 0.000 2.051 64 E HA -0.240 4.108 4.350 -0.004 0.000 0.192 64 E C 2.298 178.718 176.600 -0.299 0.000 0.991 64 E CA 1.383 57.304 56.400 -0.798 0.000 0.799 64 E CB -0.049 29.077 29.700 -0.957 0.000 0.748 64 E HN 0.462 nan 8.360 nan 0.000 0.449 65 I N 0.315 120.779 120.570 -0.178 0.000 2.252 65 I HA -0.233 3.934 4.170 -0.004 0.000 0.245 65 I C 2.352 178.426 176.117 -0.072 0.000 1.102 65 I CA 0.543 61.780 61.300 -0.105 0.000 1.385 65 I CB -0.065 37.888 38.000 -0.079 0.000 1.064 65 I HN 0.067 nan 8.210 nan 0.000 0.414 66 V N 1.071 120.964 119.914 -0.035 0.000 2.343 66 V HA -0.308 3.810 4.120 -0.004 0.000 0.247 66 V C 2.720 178.754 176.094 -0.100 0.000 1.051 66 V CA 2.043 64.326 62.300 -0.028 0.000 1.036 66 V CB -1.058 30.794 31.823 0.049 0.000 0.654 66 V HN 0.498 nan 8.190 nan 0.000 0.451 67 A N -0.503 122.241 122.820 -0.127 0.000 1.902 67 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 67 A C 2.168 179.676 177.584 -0.128 0.000 1.181 67 A CA 1.854 53.758 52.037 -0.222 0.000 0.623 67 A CB -0.500 18.408 19.000 -0.153 0.000 0.818 67 A HN 0.620 nan 8.150 nan 0.000 0.443 68 E N -0.417 119.725 120.200 -0.096 0.000 2.070 68 E HA -0.214 4.134 4.350 -0.004 0.000 0.197 68 E C 1.951 178.514 176.600 -0.062 0.000 1.004 68 E CA 1.379 57.737 56.400 -0.070 0.000 0.805 68 E CB -0.129 29.530 29.700 -0.068 0.000 0.744 68 E HN 0.571 nan 8.360 nan 0.000 0.451 69 E N -0.620 119.542 120.200 -0.064 0.000 2.158 69 E HA -0.060 4.288 4.350 -0.004 0.000 0.191 69 E C 1.441 178.009 176.600 -0.053 0.000 0.982 69 E CA 0.954 57.325 56.400 -0.048 0.000 0.823 69 E CB 0.329 30.006 29.700 -0.038 0.000 0.766 69 E HN 0.226 nan 8.360 nan 0.000 0.468 70 A N 0.516 123.287 122.820 -0.081 0.000 2.312 70 A HA 0.082 4.400 4.320 -0.004 0.000 0.215 70 A C 1.033 178.552 177.584 -0.108 0.000 1.256 70 A CA -0.320 51.666 52.037 -0.085 0.000 0.966 70 A CB 0.235 19.180 19.000 -0.092 0.000 1.053 70 A HN -0.020 nan 8.150 nan 0.000 0.510 71 K N 0.593 120.911 120.400 -0.137 0.000 2.511 71 K HA 0.242 4.560 4.320 -0.004 0.000 0.280 71 K C 1.198 177.750 176.600 -0.080 0.000 1.008 71 K CA 1.144 57.348 56.287 -0.138 0.000 1.050 71 K CB -0.158 32.265 32.500 -0.129 0.000 0.889 71 K HN 0.929 nan 8.250 nan 0.000 0.484 72 G N 3.645 112.405 108.800 -0.068 0.000 2.205 72 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.261 72 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.261 72 G C 0.745 175.627 174.900 -0.030 0.000 0.980 72 G CA 0.766 45.842 45.100 -0.039 0.000 0.632 72 G HN 0.726 nan 8.290 nan 0.000 0.533 73 K N -0.311 120.066 120.400 -0.037 0.000 2.214 73 K HA 0.455 4.772 4.320 -0.004 0.000 0.201 73 K C 1.335 177.923 176.600 -0.019 0.000 1.049 73 K CA 1.214 57.486 56.287 -0.026 0.000 0.978 73 K CB 0.378 32.861 32.500 -0.028 0.000 0.842 73 K HN 0.727 nan 8.250 nan 0.000 0.474 74 I N -2.122 118.432 120.570 -0.026 0.000 3.174 74 I HA 0.428 4.596 4.170 -0.004 0.000 0.313 74 I C -1.139 174.968 176.117 -0.018 0.000 1.155 74 I CA -1.480 59.814 61.300 -0.010 0.000 0.977 74 I CB 1.584 39.583 38.000 -0.002 0.000 1.248 74 I HN -0.346 nan 8.210 nan 0.000 0.453 75 K N 2.726 123.132 120.400 0.011 0.000 2.295 75 K HA 0.553 4.870 4.320 -0.004 0.000 0.270 75 K C -0.913 175.690 176.600 0.005 0.000 1.011 75 K CA -0.158 56.141 56.287 0.021 0.000 0.953 75 K CB 0.964 33.505 32.500 0.068 0.000 0.956 75 K HN 0.557 nan 8.250 nan 0.000 0.477 76 L N 4.255 125.470 121.223 -0.013 0.000 2.376 76 L HA 0.495 4.833 4.340 -0.004 0.000 0.275 76 L C -0.338 176.665 176.870 0.222 0.000 0.987 76 L CA -0.564 54.260 54.840 -0.026 0.000 0.828 76 L CB 1.183 42.958 42.059 -0.473 0.000 1.249 76 L HN 0.402 nan 8.230 nan 0.000 0.409 77 I N 2.900 123.637 120.570 0.278 0.000 2.389 77 I HA 0.506 4.674 4.170 -0.004 0.000 0.288 77 I C 0.217 176.386 176.117 0.086 0.000 0.999 77 I CA -0.481 60.956 61.300 0.229 0.000 1.129 77 I CB 2.062 40.171 38.000 0.182 0.000 1.288 77 I HN 0.612 nan 8.210 nan 0.000 0.444 78 A N 4.734 127.506 122.820 -0.080 0.000 2.269 78 A HA 0.320 4.638 4.320 -0.004 0.000 0.302 78 A C -0.504 176.844 177.584 -0.393 0.000 1.266 78 A CA -0.281 51.480 52.037 -0.460 0.000 0.894 78 A CB -0.214 18.265 19.000 -0.870 0.000 1.147 78 A HN 0.777 nan 8.150 nan 0.000 0.537 79 H N 2.639 121.379 119.070 -0.551 0.000 2.864 79 H HA 0.336 4.890 4.556 -0.003 0.000 0.281 79 H C 0.685 175.887 175.328 -0.210 0.000 1.093 79 H CA 0.453 56.258 56.048 -0.405 0.000 1.453 79 H CB 0.968 30.433 29.762 -0.495 0.000 1.462 79 H HN 0.465 nan 8.280 nan 0.000 0.480 80 V N 2.341 121.854 119.914 -0.667 0.000 3.578 80 V HA 0.463 4.581 4.120 -0.004 0.000 0.290 80 V C 1.107 176.950 176.094 -0.418 0.000 1.376 80 V CA 0.175 62.208 62.300 -0.444 0.000 1.083 80 V CB -0.147 31.501 31.823 -0.291 0.000 0.911 80 V HN 0.760 nan 8.190 nan 0.000 0.433 81 G N -0.088 108.281 108.800 -0.718 0.000 2.378 81 G HA2 0.432 4.390 3.960 -0.004 0.000 0.255 81 G HA3 0.432 4.390 3.960 -0.004 0.000 0.255 81 G C -0.334 174.707 174.900 0.235 0.000 1.270 81 G CA 0.290 45.329 45.100 -0.102 0.000 0.876 81 G HN 0.519 nan 8.290 nan 0.000 0.521 82 C N 1.003 120.420 119.300 0.197 0.000 3.108 82 C HA 0.398 4.856 4.460 -0.004 0.000 0.321 82 C C 1.799 176.795 174.990 0.011 0.000 1.357 82 C CA -0.572 58.560 59.018 0.189 0.000 1.562 82 C CB 1.524 29.322 27.740 0.097 0.000 2.003 82 C HN 0.553 nan 8.230 nan 0.000 0.460 83 V N 1.223 121.012 119.914 -0.209 0.000 2.295 83 V HA -0.106 4.012 4.120 -0.004 0.000 0.246 83 V C 1.420 177.447 176.094 -0.112 0.000 1.049 83 V CA 2.132 64.251 62.300 -0.302 0.000 1.024 83 V CB -0.493 31.119 31.823 -0.351 0.000 0.648 83 V HN 0.904 nan 8.190 nan 0.000 0.447 84 S N -0.207 115.474 115.700 -0.032 0.000 2.533 84 S HA 0.004 4.472 4.470 -0.004 0.000 0.282 84 S C 1.381 176.001 174.600 0.033 0.000 1.304 84 S CA 0.274 58.468 58.200 -0.010 0.000 1.063 84 S CB 1.155 64.349 63.200 -0.009 0.000 0.881 84 S HN 0.509 nan 8.310 nan 0.000 0.493 85 T N 5.422 119.988 114.554 0.021 0.000 2.708 85 T HA -0.080 4.268 4.350 -0.004 0.000 0.266 85 T C 2.150 176.770 174.700 -0.134 0.000 1.037 85 T CA 1.535 63.586 62.100 -0.082 0.000 1.146 85 T CB -0.680 68.142 68.868 -0.077 0.000 0.865 85 T HN 0.814 nan 8.240 nan 0.000 0.435 86 A N 1.653 124.421 122.820 -0.086 0.000 1.933 86 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 86 A C 2.222 179.760 177.584 -0.077 0.000 1.175 86 A CA 1.625 53.613 52.037 -0.082 0.000 0.628 86 A CB -0.549 18.415 19.000 -0.059 0.000 0.814 86 A HN 0.582 nan 8.150 nan 0.000 0.444 87 E N -0.099 120.066 120.200 -0.057 0.000 2.077 87 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 87 E C 2.299 178.856 176.600 -0.073 0.000 0.989 87 E CA 1.291 57.663 56.400 -0.047 0.000 0.800 87 E CB -0.162 29.529 29.700 -0.015 0.000 0.746 87 E HN 0.599 nan 8.360 nan 0.000 0.452 88 S N 1.143 116.785 115.700 -0.096 0.000 2.368 88 S HA -0.197 4.271 4.470 -0.004 0.000 0.225 88 S C 1.948 176.443 174.600 -0.175 0.000 1.030 88 S CA 1.036 59.147 58.200 -0.149 0.000 0.999 88 S CB -0.178 62.889 63.200 -0.222 0.000 0.844 88 S HN 0.270 nan 8.310 nan 0.000 0.459 89 Q N 0.840 120.537 119.800 -0.171 0.000 2.084 89 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 89 Q C 2.438 178.362 176.000 -0.127 0.000 0.978 89 Q CA 1.307 57.019 55.803 -0.151 0.000 0.844 89 Q CB -0.217 28.439 28.738 -0.136 0.000 0.898 89 Q HN 0.610 nan 8.270 nan 0.000 0.426 90 Q N 0.798 120.533 119.800 -0.109 0.000 2.061 90 Q HA -0.201 4.137 4.340 -0.004 0.000 0.204 90 Q C 2.060 177.987 176.000 -0.122 0.000 0.984 90 Q CA 1.247 56.991 55.803 -0.099 0.000 0.846 90 Q CB -0.084 28.610 28.738 -0.072 0.000 0.902 90 Q HN 0.401 nan 8.270 nan 0.000 0.421 91 L N 0.144 121.290 121.223 -0.128 0.000 2.083 91 L HA -0.148 4.189 4.340 -0.004 0.000 0.209 91 L C 2.622 179.371 176.870 -0.201 0.000 1.083 91 L CA 0.867 55.613 54.840 -0.157 0.000 0.752 91 L CB -0.653 41.312 42.059 -0.157 0.000 0.899 91 L HN 0.319 nan 8.230 nan 0.000 0.433 92 A N 0.234 122.942 122.820 -0.186 0.000 1.902 92 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 92 A C 2.555 180.035 177.584 -0.172 0.000 1.181 92 A CA 1.772 53.703 52.037 -0.177 0.000 0.623 92 A CB -0.668 18.244 19.000 -0.146 0.000 0.818 92 A HN 0.399 nan 8.150 nan 0.000 0.443 93 A N -0.592 122.131 122.820 -0.163 0.000 1.902 93 A HA -0.077 4.241 4.320 -0.004 0.000 0.217 93 A C 2.448 179.887 177.584 -0.243 0.000 1.181 93 A CA 2.118 54.058 52.037 -0.162 0.000 0.623 93 A CB -0.845 18.075 19.000 -0.133 0.000 0.818 93 A HN 0.459 nan 8.150 nan 0.000 0.443 94 S N -0.150 115.366 115.700 -0.306 0.000 2.368 94 S HA -0.018 4.449 4.470 -0.004 0.000 0.224 94 S C 2.324 176.496 174.600 -0.714 0.000 1.029 94 S CA 1.123 58.982 58.200 -0.567 0.000 0.988 94 S CB -0.486 62.470 63.200 -0.407 0.000 0.838 94 S HN 0.805 nan 8.310 nan 0.000 0.462 95 A N 1.788 124.364 122.820 -0.407 0.000 1.940 95 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 95 A C 1.996 179.537 177.584 -0.072 0.000 1.176 95 A CA 2.123 53.971 52.037 -0.314 0.000 0.631 95 A CB -0.544 18.211 19.000 -0.409 0.000 0.814 95 A HN 0.408 nan 8.150 nan 0.000 0.446 96 K N 0.135 120.464 120.400 -0.119 0.000 2.026 96 K HA -0.097 4.220 4.320 -0.004 0.000 0.208 96 K C 2.104 178.674 176.600 -0.049 0.000 1.048 96 K CA 1.708 57.968 56.287 -0.044 0.000 0.929 96 K CB -0.338 32.124 32.500 -0.063 0.000 0.713 96 K HN 0.442 nan 8.250 nan 0.000 0.439 97 R N -0.875 119.520 120.500 -0.174 0.000 2.127 97 R HA -0.148 4.190 4.340 -0.004 0.000 0.238 97 R C 1.652 177.959 176.300 0.010 0.000 1.134 97 R CA 1.550 57.562 56.100 -0.145 0.000 0.975 97 R CB -0.368 29.770 30.300 -0.270 0.000 0.865 97 R HN 0.317 nan 8.270 nan 0.000 0.447 98 Y N -0.584 119.785 120.300 0.116 0.000 2.490 98 Y HA 0.233 4.781 4.550 -0.004 0.000 0.281 98 Y C 1.521 177.509 175.900 0.146 0.000 1.174 98 Y CA 0.115 58.309 58.100 0.158 0.000 1.295 98 Y CB -0.101 38.525 38.460 0.277 0.000 1.062 98 Y HN 0.262 nan 8.280 nan 0.000 0.522 99 G N -0.444 108.512 108.800 0.260 0.000 2.171 99 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.238 99 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.238 99 G C -0.095 174.865 174.900 0.100 0.000 1.039 99 G CA -0.528 44.653 45.100 0.135 0.000 0.759 99 G HN 0.136 nan 8.290 nan 0.000 0.501 100 F N 0.551 120.531 119.950 0.051 0.000 2.490 100 F HA 0.293 4.818 4.527 -0.003 0.000 0.336 100 F C 1.673 177.489 175.800 0.027 0.000 1.178 100 F CA 0.362 58.384 58.000 0.036 0.000 1.301 100 F CB 0.552 39.567 39.000 0.026 0.000 1.175 100 F HN 0.059 nan 8.300 nan 0.000 0.593 101 D N 0.624 121.123 120.400 0.165 0.000 2.305 101 D HA 0.237 4.875 4.640 -0.004 0.000 0.206 101 D C 0.231 176.616 176.300 0.142 0.000 0.974 101 D CA 0.768 54.838 54.000 0.118 0.000 0.871 101 D CB 0.388 41.236 40.800 0.080 0.000 0.947 101 D HN 0.396 nan 8.370 nan 0.000 0.516 102 A N 0.197 123.130 122.820 0.187 0.000 2.601 102 A HA 0.532 4.850 4.320 -0.004 0.000 0.291 102 A C -0.870 176.784 177.584 0.116 0.000 1.075 102 A CA -0.703 51.422 52.037 0.147 0.000 0.671 102 A CB 1.307 20.404 19.000 0.162 0.000 1.277 102 A HN -0.051 nan 8.150 nan 0.000 0.417 103 V N -1.617 118.340 119.914 0.071 0.000 3.103 103 V HA 1.004 5.122 4.120 -0.004 0.000 0.318 103 V C -0.049 176.091 176.094 0.078 0.000 1.114 103 V CA -0.245 62.058 62.300 0.004 0.000 1.020 103 V CB 1.556 33.354 31.823 -0.041 0.000 1.085 103 V HN 1.714 nan 8.190 nan 0.000 0.446 104 S N 0.416 116.148 115.700 0.055 0.000 2.550 104 S HA 0.893 5.361 4.470 -0.004 0.000 0.270 104 S C -0.933 173.809 174.600 0.237 0.000 1.145 104 S CA 0.064 58.408 58.200 0.241 0.000 0.852 104 S CB 1.687 65.107 63.200 0.367 0.000 1.119 104 S HN 2.272 nan 8.310 nan 0.000 0.465 105 A N 2.388 125.490 122.820 0.470 0.000 2.437 105 A HA 0.663 4.980 4.320 -0.004 0.000 0.293 105 A C -0.495 177.519 177.584 0.718 0.000 1.038 105 A CA -0.514 51.789 52.037 0.443 0.000 0.708 105 A CB 1.261 20.328 19.000 0.111 0.000 1.251 105 A HN 1.155 nan 8.150 nan 0.000 0.409 106 V N 3.023 123.472 119.914 0.893 0.000 2.788 106 V HA 0.337 4.455 4.120 -0.004 0.000 0.307 106 V C 1.143 177.475 176.094 0.397 0.000 1.069 106 V CA 0.946 63.537 62.300 0.486 0.000 1.173 106 V CB 1.010 33.062 31.823 0.380 0.000 0.925 106 V HN 1.366 nan 8.190 nan 0.000 0.492 107 T N 7.084 121.831 114.554 0.321 0.000 2.871 107 T HA 0.173 4.521 4.350 -0.004 0.000 0.296 107 T C -2.317 172.559 174.700 0.295 0.000 0.998 107 T CA -0.937 61.357 62.100 0.322 0.000 1.162 107 T CB 0.535 69.498 68.868 0.158 0.000 0.947 107 T HN 0.705 nan 8.240 nan 0.000 0.536 108 P HA 0.235 nan 4.420 nan 0.000 0.268 108 P C -0.444 177.025 177.300 0.283 0.000 1.205 108 P CA -0.372 62.730 63.100 0.002 0.000 0.771 108 P CB 0.281 31.682 31.700 -0.498 0.000 0.858 109 F N 0.970 121.029 119.950 0.183 0.000 2.697 109 F HA 0.544 5.069 4.527 -0.004 0.000 0.386 109 F C 1.500 177.372 175.800 0.120 0.000 1.154 109 F CA -1.274 56.795 58.000 0.114 0.000 1.108 109 F CB -0.191 38.794 39.000 -0.026 0.000 1.429 109 F HN 0.430 nan 8.300 nan 0.000 0.509 110 Y N -1.062 119.330 120.300 0.154 0.000 2.750 110 Y HA -0.389 4.162 4.550 0.002 0.000 0.477 110 Y C -0.455 175.285 175.900 -0.265 0.000 1.138 110 Y CA 1.589 59.612 58.100 -0.127 0.000 2.829 110 Y CB -1.640 36.629 38.460 -0.319 0.000 1.073 110 Y HN 0.540 nan 8.280 nan 0.000 0.590 111 Y N 3.999 124.222 120.300 -0.128 0.000 2.377 111 Y HA 0.373 4.921 4.550 -0.003 0.000 0.330 111 Y C -1.959 173.448 175.900 -0.821 0.000 1.108 111 Y CA -2.403 55.411 58.100 -0.477 0.000 1.308 111 Y CB -0.100 38.043 38.460 -0.528 0.000 1.216 111 Y HN -0.015 nan 8.280 nan 0.000 0.518 112 P HA 0.091 nan 4.420 nan 0.000 0.271 112 P C -1.128 175.827 177.300 -0.575 0.000 1.220 112 P CA 0.275 63.164 63.100 -0.352 0.000 0.768 112 P CB 0.298 31.904 31.700 -0.158 0.000 0.848 113 F N 0.118 120.081 119.950 0.021 0.000 2.561 113 F HA 0.418 4.944 4.527 -0.001 0.000 0.321 113 F C 1.066 176.874 175.800 0.013 0.000 1.065 113 F CA -0.724 57.211 58.000 -0.109 0.000 0.934 113 F CB 1.092 39.822 39.000 -0.450 0.000 1.215 113 F HN 0.180 nan 8.300 nan 0.000 0.471 114 S N 1.147 116.973 115.700 0.210 0.000 2.624 114 S HA 0.154 4.622 4.470 -0.004 0.000 0.263 114 S C 0.820 175.619 174.600 0.332 0.000 1.287 114 S CA -0.402 57.934 58.200 0.227 0.000 0.990 114 S CB 0.374 63.666 63.200 0.153 0.000 0.950 114 S HN 0.591 nan 8.310 nan 0.000 0.561 115 F N 1.039 121.122 119.950 0.222 0.000 2.134 115 F HA -0.032 4.493 4.527 -0.003 0.000 0.299 115 F C 2.435 178.352 175.800 0.196 0.000 1.097 115 F CA 1.999 60.144 58.000 0.243 0.000 1.264 115 F CB -0.601 38.486 39.000 0.145 0.000 1.001 115 F HN 0.945 nan 8.300 nan 0.000 0.479 116 E N 0.104 120.305 120.200 0.001 0.000 2.085 116 E HA -0.258 4.090 4.350 -0.004 0.000 0.194 116 E C 2.082 178.615 176.600 -0.113 0.000 0.994 116 E CA 1.678 58.016 56.400 -0.103 0.000 0.801 116 E CB -0.205 29.502 29.700 0.012 0.000 0.743 116 E HN 0.592 nan 8.360 nan 0.000 0.453 117 E N -0.673 119.490 120.200 -0.062 0.000 2.058 117 E HA -0.227 4.121 4.350 -0.004 0.000 0.194 117 E C 2.015 178.498 176.600 -0.196 0.000 0.997 117 E CA 1.583 57.903 56.400 -0.133 0.000 0.801 117 E CB -0.194 29.434 29.700 -0.119 0.000 0.746 117 E HN 0.463 nan 8.360 nan 0.000 0.450 118 H N -0.614 118.409 119.070 -0.079 0.000 2.319 118 H HA -0.150 4.404 4.556 -0.004 0.000 0.299 118 H C 2.301 177.658 175.328 0.048 0.000 1.092 118 H CA 1.585 57.623 56.048 -0.016 0.000 1.302 118 H CB -0.175 29.642 29.762 0.092 0.000 1.373 118 H HN 0.212 nan 8.280 nan 0.000 0.497 119 C N 0.426 119.676 119.300 -0.082 0.000 2.429 119 C HA -0.134 4.323 4.460 -0.004 0.000 0.277 119 C C 2.312 177.323 174.990 0.035 0.000 1.262 119 C CA 0.965 59.937 59.018 -0.076 0.000 1.733 119 C CB -0.435 27.125 27.740 -0.301 0.000 2.010 119 C HN 0.629 nan 8.230 nan 0.000 0.483 120 D N -0.850 119.539 120.400 -0.018 0.000 2.178 120 D HA -0.112 4.526 4.640 -0.004 0.000 0.202 120 D C 1.756 178.054 176.300 -0.003 0.000 0.974 120 D CA 1.283 55.272 54.000 -0.018 0.000 0.841 120 D CB -0.557 40.215 40.800 -0.048 0.000 0.953 120 D HN 0.667 nan 8.370 nan 0.000 0.478 121 H N -0.576 118.415 119.070 -0.131 0.000 2.290 121 H HA -0.171 4.384 4.556 -0.002 0.000 0.298 121 H C 1.739 176.949 175.328 -0.196 0.000 1.087 121 H CA 1.788 57.705 56.048 -0.217 0.000 1.291 121 H CB -0.287 29.276 29.762 -0.332 0.000 1.369 121 H HN 0.136 nan 8.280 nan 0.000 0.492 122 Y N 0.476 120.808 120.300 0.054 0.000 2.181 122 Y HA -0.157 4.389 4.550 -0.005 0.000 0.288 122 Y C 2.802 178.673 175.900 -0.048 0.000 1.146 122 Y CA 1.608 59.708 58.100 -0.000 0.000 1.164 122 Y CB -0.183 38.315 38.460 0.065 0.000 0.982 122 Y HN 0.151 nan 8.280 nan 0.000 0.515 123 R N -0.334 120.225 120.500 0.098 0.000 2.081 123 R HA -0.171 4.167 4.340 -0.004 0.000 0.235 123 R C 2.515 178.801 176.300 -0.024 0.000 1.131 123 R CA 1.167 57.288 56.100 0.035 0.000 0.960 123 R CB -0.652 29.659 30.300 0.018 0.000 0.856 123 R HN 0.337 nan 8.270 nan 0.000 0.436 124 A N 1.209 123.984 122.820 -0.075 0.000 1.902 124 A HA -0.135 4.182 4.320 -0.004 0.000 0.217 124 A C 2.149 179.652 177.584 -0.135 0.000 1.181 124 A CA 1.240 53.211 52.037 -0.111 0.000 0.623 124 A CB -0.440 18.471 19.000 -0.148 0.000 0.818 124 A HN 0.183 nan 8.150 nan 0.000 0.443 125 I N -0.526 119.930 120.570 -0.191 0.000 2.252 125 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 125 I C 2.244 178.310 176.117 -0.086 0.000 1.102 125 I CA 1.083 62.272 61.300 -0.184 0.000 1.385 125 I CB -0.307 37.531 38.000 -0.269 0.000 1.064 125 I HN 0.277 nan 8.210 nan 0.000 0.414 126 I N 0.882 121.434 120.570 -0.030 0.000 2.208 126 I HA -0.339 3.829 4.170 -0.004 0.000 0.245 126 I C 2.209 178.317 176.117 -0.015 0.000 1.097 126 I CA 1.836 63.140 61.300 0.007 0.000 1.363 126 I CB -0.371 37.655 38.000 0.043 0.000 1.051 126 I HN 0.274 nan 8.210 nan 0.000 0.413 127 D N 0.205 120.588 120.400 -0.029 0.000 2.117 127 D HA -0.169 4.469 4.640 -0.004 0.000 0.197 127 D C 2.197 178.471 176.300 -0.043 0.000 0.987 127 D CA 1.468 55.449 54.000 -0.031 0.000 0.829 127 D CB 0.151 40.929 40.800 -0.036 0.000 0.961 127 D HN 0.114 nan 8.370 nan 0.000 0.460 128 S N -0.507 115.155 115.700 -0.063 0.000 2.423 128 S HA -0.049 4.418 4.470 -0.004 0.000 0.231 128 S C 1.947 176.505 174.600 -0.070 0.000 1.014 128 S CA 0.765 58.921 58.200 -0.073 0.000 0.965 128 S CB -0.187 62.955 63.200 -0.097 0.000 0.785 128 S HN 0.450 nan 8.310 nan 0.000 0.495 129 A N 1.074 123.859 122.820 -0.060 0.000 2.168 129 A HA 0.035 4.353 4.320 -0.004 0.000 0.215 129 A C 0.856 178.424 177.584 -0.026 0.000 1.152 129 A CA 0.781 52.791 52.037 -0.047 0.000 0.716 129 A CB -0.490 18.493 19.000 -0.029 0.000 0.794 129 A HN 0.380 nan 8.150 nan 0.000 0.465 130 D N -2.558 117.828 120.400 -0.024 0.000 2.704 130 D HA -0.122 4.516 4.640 -0.004 0.000 0.232 130 D C 0.975 177.274 176.300 -0.001 0.000 1.183 130 D CA 1.955 55.946 54.000 -0.015 0.000 0.647 130 D CB -1.407 39.380 40.800 -0.023 0.000 1.013 130 D HN 1.219 nan 8.370 nan 0.000 0.415 131 G N -1.191 107.614 108.800 0.008 0.000 2.278 131 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.210 131 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.210 131 G C 0.415 175.333 174.900 0.031 0.000 1.000 131 G CA -0.047 45.064 45.100 0.019 0.000 0.635 131 G HN 0.487 nan 8.290 nan 0.000 0.495 132 L N 3.258 124.501 121.223 0.033 0.000 2.410 132 L HA 0.332 4.670 4.340 -0.004 0.000 0.273 132 L C -1.477 175.429 176.870 0.059 0.000 1.144 132 L CA -1.631 53.240 54.840 0.052 0.000 0.863 132 L CB 0.468 42.560 42.059 0.055 0.000 1.140 132 L HN 0.044 nan 8.230 nan 0.000 0.463 133 P HA 0.053 nan 4.420 nan 0.000 0.269 133 P C -0.605 176.756 177.300 0.102 0.000 1.215 133 P CA -0.460 62.691 63.100 0.085 0.000 0.780 133 P CB 0.721 32.477 31.700 0.094 0.000 0.898 134 M N 2.872 122.538 119.600 0.110 0.000 2.238 134 M HA 0.299 4.776 4.480 -0.004 0.000 0.350 134 M C -1.418 174.979 176.300 0.162 0.000 1.138 134 M CA -0.477 54.908 55.300 0.142 0.000 1.040 134 M CB 0.919 33.613 32.600 0.158 0.000 1.639 134 M HN -0.024 nan 8.290 nan 0.000 0.451 135 V N 6.503 126.547 119.914 0.216 0.000 2.318 135 V HA 0.326 4.444 4.120 -0.004 0.000 0.271 135 V C -0.231 176.036 176.094 0.288 0.000 1.030 135 V CA -0.880 61.571 62.300 0.252 0.000 0.844 135 V CB 0.737 32.758 31.823 0.330 0.000 1.015 135 V HN 0.739 nan 8.190 nan 0.000 0.460 136 V N 5.520 125.542 119.914 0.179 0.000 2.655 136 V HA 0.057 4.175 4.120 -0.004 0.000 0.300 136 V C -0.277 176.004 176.094 0.312 0.000 1.044 136 V CA 0.063 62.456 62.300 0.155 0.000 1.095 136 V CB 0.544 32.280 31.823 -0.145 0.000 0.952 136 V HN 0.736 nan 8.190 nan 0.000 0.485 137 Y N 5.877 126.338 120.300 0.268 0.000 2.338 137 Y HA 0.391 4.941 4.550 -0.001 0.000 0.328 137 Y C -0.144 175.862 175.900 0.177 0.000 0.965 137 Y CA -1.807 56.422 58.100 0.215 0.000 1.208 137 Y CB 1.129 39.775 38.460 0.310 0.000 1.132 137 Y HN 0.743 nan 8.280 nan 0.000 0.469 138 N N 7.361 126.178 118.700 0.196 0.000 2.446 138 N HA 0.404 5.142 4.740 -0.004 0.000 0.265 138 N C -1.472 173.997 175.510 -0.068 0.000 0.975 138 N CA -0.273 52.785 53.050 0.012 0.000 0.928 138 N CB 0.843 39.355 38.487 0.042 0.000 1.160 138 N HN 0.836 nan 8.380 nan 0.000 0.495 139 I N 5.943 126.395 120.570 -0.197 0.000 2.867 139 I HA 0.338 4.506 4.170 -0.004 0.000 0.282 139 I C -2.200 173.863 176.117 -0.090 0.000 1.437 139 I CA -2.175 59.027 61.300 -0.164 0.000 0.918 139 I CB 1.537 39.370 38.000 -0.278 0.000 1.612 139 I HN 0.431 nan 8.210 nan 0.000 0.592 140 P HA -0.132 nan 4.420 nan 0.000 0.218 140 P C 1.532 178.837 177.300 0.008 0.000 1.148 140 P CA 1.377 64.475 63.100 -0.004 0.000 0.822 140 P CB 0.197 31.909 31.700 0.020 0.000 0.784 141 A N -0.865 121.982 122.820 0.045 0.000 1.972 141 A HA -0.139 4.179 4.320 -0.004 0.000 0.219 141 A C 2.104 179.691 177.584 0.006 0.000 1.169 141 A CA 1.481 53.549 52.037 0.052 0.000 0.635 141 A CB -1.308 17.770 19.000 0.130 0.000 0.810 141 A HN 0.172 nan 8.150 nan 0.000 0.446 142 L N -0.844 120.361 121.223 -0.031 0.000 2.425 142 L HA 0.006 4.344 4.340 -0.004 0.000 0.215 142 L C 2.707 179.479 176.870 -0.162 0.000 1.065 142 L CA 1.033 55.816 54.840 -0.096 0.000 0.842 142 L CB -0.270 41.721 42.059 -0.112 0.000 1.033 142 L HN 0.509 nan 8.230 nan 0.000 0.474 143 S N -0.143 115.477 115.700 -0.134 0.000 2.436 143 S HA 0.014 4.481 4.470 -0.004 0.000 0.228 143 S C 1.742 176.356 174.600 0.023 0.000 1.014 143 S CA 0.738 58.895 58.200 -0.072 0.000 0.950 143 S CB 0.015 63.202 63.200 -0.022 0.000 0.784 143 S HN 0.514 nan 8.310 nan 0.000 0.504 144 G N 0.386 109.183 108.800 -0.005 0.000 2.189 144 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.267 144 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.267 144 G C 0.086 175.003 174.900 0.029 0.000 0.975 144 G CA 0.292 45.395 45.100 0.005 0.000 0.644 144 G HN 0.765 nan 8.290 nan 0.000 0.537 145 V N 0.584 120.524 119.914 0.043 0.000 2.465 145 V HA 0.460 4.578 4.120 -0.004 0.000 0.279 145 V C 0.590 176.690 176.094 0.011 0.000 1.045 145 V CA -0.017 62.310 62.300 0.045 0.000 0.938 145 V CB 1.580 33.417 31.823 0.023 0.000 0.986 145 V HN 0.275 nan 8.190 nan 0.000 0.467 146 K N 5.718 126.128 120.400 0.016 0.000 2.800 146 K HA 0.448 4.766 4.320 -0.004 0.000 0.185 146 K C -0.749 175.846 176.600 -0.008 0.000 1.082 146 K CA -0.360 55.930 56.287 0.004 0.000 0.978 146 K CB 0.797 33.302 32.500 0.009 0.000 1.364 146 K HN 0.547 nan 8.250 nan 0.000 0.592 147 L N 1.851 123.060 121.223 -0.024 0.000 2.485 147 L HA 0.043 4.381 4.340 -0.004 0.000 0.275 147 L C 1.333 178.158 176.870 -0.075 0.000 1.207 147 L CA 0.141 54.949 54.840 -0.055 0.000 0.855 147 L CB 0.161 42.197 42.059 -0.039 0.000 1.114 147 L HN 0.493 nan 8.230 nan 0.000 0.485 148 T N -0.342 114.137 114.554 -0.126 0.000 2.788 148 T HA 0.117 4.465 4.350 -0.004 0.000 0.287 148 T C 0.967 175.598 174.700 -0.114 0.000 1.007 148 T CA -0.741 61.292 62.100 -0.113 0.000 1.005 148 T CB 1.062 69.851 68.868 -0.132 0.000 1.012 148 T HN 0.491 nan 8.240 nan 0.000 0.530 149 L N 0.683 121.851 121.223 -0.091 0.000 2.012 149 L HA -0.052 4.286 4.340 -0.004 0.000 0.210 149 L C 2.028 178.856 176.870 -0.071 0.000 1.073 149 L CA 2.013 56.805 54.840 -0.079 0.000 0.748 149 L CB -1.135 40.865 42.059 -0.097 0.000 0.891 149 L HN 0.719 nan 8.230 nan 0.000 0.431 150 D N -0.808 119.535 120.400 -0.095 0.000 2.144 150 D HA -0.211 4.427 4.640 -0.004 0.000 0.199 150 D C 2.194 178.406 176.300 -0.146 0.000 0.984 150 D CA 1.319 55.264 54.000 -0.091 0.000 0.834 150 D CB -0.066 40.677 40.800 -0.095 0.000 0.955 150 D HN 0.566 nan 8.370 nan 0.000 0.465 151 Q N -0.003 119.613 119.800 -0.305 0.000 2.079 151 Q HA -0.038 4.300 4.340 -0.004 0.000 0.200 151 Q C 2.497 178.430 176.000 -0.112 0.000 0.974 151 Q CA 0.612 56.055 55.803 -0.599 0.000 0.840 151 Q CB 0.050 28.180 28.738 -1.013 0.000 0.898 151 Q HN 0.324 nan 8.270 nan 0.000 0.430 152 I N 1.254 121.791 120.570 -0.056 0.000 2.208 152 I HA -0.318 3.850 4.170 -0.004 0.000 0.245 152 I C 1.752 177.901 176.117 0.053 0.000 1.097 152 I CA 0.851 62.160 61.300 0.015 0.000 1.363 152 I CB -0.353 37.643 38.000 -0.007 0.000 1.051 152 I HN 0.257 nan 8.210 nan 0.000 0.413 153 N N 0.385 119.142 118.700 0.096 0.000 2.120 153 N HA -0.147 4.591 4.740 -0.004 0.000 0.188 153 N C 1.854 177.466 175.510 0.170 0.000 1.024 153 N CA 1.825 55.004 53.050 0.214 0.000 0.852 153 N CB -0.718 37.895 38.487 0.210 0.000 1.003 153 N HN 0.305 nan 8.380 nan 0.000 0.424 154 T N 2.014 116.665 114.554 0.162 0.000 2.746 154 T HA 0.004 4.352 4.350 -0.004 0.000 0.267 154 T C 2.113 176.922 174.700 0.183 0.000 1.039 154 T CA 0.532 62.757 62.100 0.209 0.000 1.142 154 T CB -0.227 68.847 68.868 0.344 0.000 0.866 154 T HN 0.131 nan 8.240 nan 0.000 0.444 155 L N 1.339 122.683 121.223 0.201 0.000 2.017 155 L HA -0.084 4.254 4.340 -0.004 0.000 0.208 155 L C 2.647 179.495 176.870 -0.037 0.000 1.073 155 L CA 1.344 56.212 54.840 0.048 0.000 0.745 155 L CB -0.600 41.455 42.059 -0.007 0.000 0.894 155 L HN 0.278 nan 8.230 nan 0.000 0.432 156 V N -3.957 115.930 119.914 -0.046 0.000 3.510 156 V HA -0.046 4.072 4.120 -0.004 0.000 0.270 156 V C 1.723 177.856 176.094 0.065 0.000 1.201 156 V CA 1.364 63.612 62.300 -0.087 0.000 1.166 156 V CB -0.917 30.746 31.823 -0.266 0.000 0.825 156 V HN 0.566 nan 8.190 nan 0.000 0.484 157 T N -2.189 112.408 114.554 0.071 0.000 3.085 157 T HA 0.435 4.783 4.350 -0.004 0.000 0.264 157 T C 0.415 175.141 174.700 0.042 0.000 1.019 157 T CA -0.343 61.802 62.100 0.074 0.000 0.910 157 T CB -0.380 68.537 68.868 0.082 0.000 1.059 157 T HN 0.388 nan 8.240 nan 0.000 0.542 158 L N 2.111 123.360 121.223 0.044 0.000 2.483 158 L HA 0.273 4.611 4.340 -0.004 0.000 0.276 158 L C -2.101 174.789 176.870 0.034 0.000 1.213 158 L CA -1.941 52.921 54.840 0.036 0.000 0.843 158 L CB -0.094 41.985 42.059 0.034 0.000 1.107 158 L HN -0.018 nan 8.230 nan 0.000 0.487 159 P HA 0.035 nan 4.420 nan 0.000 0.264 159 P C 0.692 178.014 177.300 0.037 0.000 1.193 159 P CA 0.819 63.933 63.100 0.023 0.000 0.763 159 P CB 0.749 32.459 31.700 0.017 0.000 0.810 160 G N 1.362 110.188 108.800 0.043 0.000 2.217 160 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.246 160 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.246 160 G C 0.066 175.011 174.900 0.075 0.000 0.990 160 G CA -0.185 44.948 45.100 0.055 0.000 0.627 160 G HN 0.529 nan 8.290 nan 0.000 0.522 161 V N 1.331 121.294 119.914 0.081 0.000 2.455 161 V HA 0.571 4.689 4.120 -0.004 0.000 0.273 161 V C 1.441 177.609 176.094 0.123 0.000 1.045 161 V CA 1.031 63.384 62.300 0.088 0.000 0.976 161 V CB 1.328 33.183 31.823 0.054 0.000 0.993 161 V HN 0.704 nan 8.190 nan 0.000 0.475 162 G N 3.049 111.904 108.800 0.093 0.000 3.228 162 G HA2 0.654 4.612 3.960 -0.004 0.000 0.245 162 G HA3 0.654 4.612 3.960 -0.004 0.000 0.245 162 G C 0.136 175.024 174.900 -0.020 0.000 1.051 162 G CA 0.680 45.827 45.100 0.078 0.000 0.809 162 G HN 1.078 nan 8.290 nan 0.000 0.531 163 A N -0.834 121.964 122.820 -0.036 0.000 2.567 163 A HA 0.697 5.015 4.320 -0.004 0.000 0.291 163 A C -2.143 175.424 177.584 -0.028 0.000 1.048 163 A CA -0.501 51.486 52.037 -0.084 0.000 0.661 163 A CB 1.110 20.131 19.000 0.036 0.000 1.288 163 A HN 0.678 nan 8.150 nan 0.000 0.424 167 T N 1.826 116.356 114.554 -0.041 0.000 3.579 167 T HA 0.553 4.901 4.350 -0.004 0.000 0.328 167 T C -0.633 173.926 174.700 -0.235 0.000 1.481 167 T CA 0.163 62.081 62.100 -0.303 0.000 1.144 167 T CB 0.136 68.810 68.868 -0.323 0.000 1.205 167 T HN 0.382 nan 8.240 nan 0.000 0.812 168 S N 0.791 116.489 115.700 -0.003 0.000 2.536 168 S HA 0.591 5.059 4.470 -0.004 0.000 0.271 168 S C 0.990 175.794 174.600 0.340 0.000 1.134 168 S CA -0.580 57.758 58.200 0.230 0.000 0.897 168 S CB 1.462 64.732 63.200 0.116 0.000 1.094 168 S HN 0.495 nan 8.310 nan 0.000 0.473 169 G N 1.580 110.582 108.800 0.336 0.000 3.088 169 G HA2 0.121 4.078 3.960 -0.004 0.000 0.212 169 G HA3 0.121 4.078 3.960 -0.004 0.000 0.212 169 G C 0.052 175.022 174.900 0.117 0.000 1.173 169 G CA -0.122 45.090 45.100 0.186 0.000 0.779 169 G HN 0.677 nan 8.290 nan 0.000 0.540 170 D N 0.971 121.441 120.400 0.116 0.000 2.422 170 D HA 0.157 4.795 4.640 -0.004 0.000 0.227 170 D C 1.408 177.768 176.300 0.101 0.000 1.190 170 D CA -0.364 53.697 54.000 0.101 0.000 0.905 170 D CB 0.391 41.245 40.800 0.089 0.000 1.034 170 D HN 0.076 nan 8.370 nan 0.000 0.507 171 L N 3.408 124.694 121.223 0.106 0.000 2.554 171 L HA -0.058 4.280 4.340 -0.004 0.000 0.226 171 L C 1.559 178.515 176.870 0.144 0.000 1.137 171 L CA 0.047 54.945 54.840 0.097 0.000 0.863 171 L CB -0.305 41.799 42.059 0.075 0.000 0.985 171 L HN 0.434 nan 8.230 nan 0.000 0.451 172 Y N 1.378 121.687 120.300 0.015 0.000 2.133 172 Y HA -0.284 4.261 4.550 -0.008 0.000 0.287 172 Y C 2.638 178.545 175.900 0.011 0.000 1.134 172 Y CA 1.788 59.894 58.100 0.009 0.000 1.133 172 Y CB -0.410 38.054 38.460 0.007 0.000 0.987 172 Y HN 0.175 nan 8.280 nan 0.000 0.502 173 Q N -0.555 119.207 119.800 -0.063 0.000 2.124 173 Q HA -0.261 4.077 4.340 -0.004 0.000 0.202 173 Q C 2.314 178.266 176.000 -0.080 0.000 0.977 173 Q CA 2.063 57.765 55.803 -0.168 0.000 0.850 173 Q CB -0.245 28.445 28.738 -0.081 0.000 0.901 173 Q HN 0.539 nan 8.270 nan 0.000 0.429 174 M N 0.836 120.431 119.600 -0.009 0.000 2.082 174 M HA -0.223 4.255 4.480 -0.004 0.000 0.258 174 M C 1.920 178.215 176.300 -0.010 0.000 1.069 174 M CA 1.827 57.127 55.300 -0.001 0.000 1.102 174 M CB -0.319 32.292 32.600 0.018 0.000 1.336 174 M HN 0.213 nan 8.290 nan 0.000 0.404 175 E N -0.214 119.989 120.200 0.006 0.000 2.077 175 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 175 E C 1.911 178.496 176.600 -0.026 0.000 0.989 175 E CA 1.660 58.067 56.400 0.012 0.000 0.800 175 E CB -0.252 29.489 29.700 0.069 0.000 0.746 175 E HN 0.734 nan 8.360 nan 0.000 0.452 176 Q N -0.032 119.709 119.800 -0.099 0.000 2.124 176 Q HA -0.097 4.241 4.340 -0.004 0.000 0.202 176 Q C 2.479 178.432 176.000 -0.079 0.000 0.977 176 Q CA 1.380 57.097 55.803 -0.142 0.000 0.850 176 Q CB -0.062 28.492 28.738 -0.307 0.000 0.901 176 Q HN 0.349 nan 8.270 nan 0.000 0.429 177 I N 0.351 120.900 120.570 -0.035 0.000 2.179 177 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 177 I C 2.534 178.704 176.117 0.090 0.000 1.088 177 I CA 0.964 62.306 61.300 0.070 0.000 1.357 177 I CB -0.166 37.868 38.000 0.057 0.000 1.051 177 I HN 0.095 nan 8.210 nan 0.000 0.409 178 R N 1.571 122.086 120.500 0.026 0.000 2.091 178 R HA -0.210 4.127 4.340 -0.004 0.000 0.238 178 R C 2.285 178.586 176.300 0.001 0.000 1.136 178 R CA 1.791 57.902 56.100 0.018 0.000 0.959 178 R CB -0.615 29.683 30.300 -0.004 0.000 0.856 178 R HN 0.218 nan 8.270 nan 0.000 0.437 179 R N -0.109 120.376 120.500 -0.024 0.000 2.081 179 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 179 R C 1.996 178.241 176.300 -0.092 0.000 1.131 179 R CA 1.958 58.032 56.100 -0.042 0.000 0.960 179 R CB -0.296 29.981 30.300 -0.038 0.000 0.856 179 R HN 0.324 nan 8.270 nan 0.000 0.436 180 E N -0.341 119.754 120.200 -0.175 0.000 2.152 180 E HA -0.108 4.240 4.350 -0.004 0.000 0.192 180 E C -0.256 176.050 176.600 -0.491 0.000 0.983 180 E CA 1.036 57.202 56.400 -0.391 0.000 0.818 180 E CB 0.305 29.651 29.700 -0.590 0.000 0.758 180 E HN 0.464 nan 8.360 nan 0.000 0.467 181 H N -0.273 118.814 119.070 0.029 0.000 2.423 181 H HA 0.181 4.734 4.556 -0.005 0.000 0.237 181 H C -1.991 173.363 175.328 0.044 0.000 1.391 181 H CA -1.721 54.374 56.048 0.077 0.000 1.453 181 H CB 1.169 30.983 29.762 0.086 0.000 1.484 181 H HN 0.184 nan 8.280 nan 0.000 0.505 182 P HA -0.126 nan 4.420 nan 0.000 0.221 182 P C 0.538 177.877 177.300 0.065 0.000 1.145 182 P CA 1.122 64.258 63.100 0.060 0.000 0.795 182 P CB 0.593 32.315 31.700 0.036 0.000 0.775 183 D N -1.168 119.301 120.400 0.116 0.000 2.398 183 D HA 0.092 4.730 4.640 -0.004 0.000 0.210 183 D C 0.710 177.038 176.300 0.046 0.000 1.094 183 D CA -0.293 53.762 54.000 0.092 0.000 0.839 183 D CB 0.074 40.948 40.800 0.124 0.000 0.963 183 D HN 0.143 nan 8.370 nan 0.000 0.506 184 L N 1.806 123.013 121.223 -0.027 0.000 2.410 184 L HA 0.070 4.408 4.340 -0.004 0.000 0.273 184 L C -0.193 176.537 176.870 -0.233 0.000 1.152 184 L CA -0.136 54.519 54.840 -0.309 0.000 0.855 184 L CB 1.017 42.792 42.059 -0.472 0.000 1.129 184 L HN -0.291 nan 8.230 nan 0.000 0.463 185 V N 6.737 126.488 119.914 -0.272 0.000 2.479 185 V HA 0.104 4.222 4.120 -0.004 0.000 0.281 185 V C 0.023 175.857 176.094 -0.434 0.000 1.031 185 V CA -0.075 62.018 62.300 -0.345 0.000 1.038 185 V CB 0.702 32.310 31.823 -0.357 0.000 0.981 185 V HN 0.595 nan 8.190 nan 0.000 0.478 186 L N 7.798 128.773 121.223 -0.414 0.000 2.427 186 L HA 0.516 4.854 4.340 -0.004 0.000 0.264 186 L C -1.070 175.661 176.870 -0.233 0.000 0.989 186 L CA -0.281 54.396 54.840 -0.272 0.000 0.865 186 L CB 1.094 43.059 42.059 -0.156 0.000 1.209 186 L HN 0.505 nan 8.230 nan 0.000 0.430 187 Y N 2.878 123.151 120.300 -0.044 0.000 2.350 187 Y HA 0.343 4.890 4.550 -0.005 0.000 0.340 187 Y C 0.789 176.664 175.900 -0.042 0.000 1.006 187 Y CA -0.326 57.753 58.100 -0.035 0.000 1.166 187 Y CB 0.731 39.150 38.460 -0.069 0.000 1.168 187 Y HN 0.648 nan 8.280 nan 0.000 0.502 188 N N 1.475 120.252 118.700 0.129 0.000 2.468 188 N HA 0.160 4.898 4.740 -0.004 0.000 0.265 188 N C 0.989 176.554 175.510 0.092 0.000 1.199 188 N CA 0.513 53.615 53.050 0.086 0.000 0.928 188 N CB 0.786 39.291 38.487 0.031 0.000 1.059 188 N HN 0.895 nan 8.380 nan 0.000 0.467 189 G N 2.126 110.924 108.800 -0.003 0.000 2.656 189 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.211 189 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.211 189 G C -0.429 174.371 174.900 -0.168 0.000 1.137 189 G CA 0.113 45.122 45.100 -0.151 0.000 0.802 189 G HN 0.528 nan 8.290 nan 0.000 0.527 190 Y N 2.188 122.528 120.300 0.067 0.000 2.454 190 Y HA 0.290 4.837 4.550 -0.005 0.000 0.345 190 Y C 0.746 176.726 175.900 0.133 0.000 0.970 190 Y CA -1.594 56.551 58.100 0.076 0.000 1.204 190 Y CB 1.280 39.785 38.460 0.074 0.000 1.122 190 Y HN 0.009 nan 8.280 nan 0.000 0.514 191 D N 1.128 121.689 120.400 0.268 0.000 2.182 191 D HA -0.201 4.437 4.640 -0.004 0.000 0.201 191 D C 1.416 177.942 176.300 0.377 0.000 0.986 191 D CA 1.483 55.646 54.000 0.272 0.000 0.847 191 D CB -0.111 40.780 40.800 0.151 0.000 0.942 191 D HN 0.614 nan 8.370 nan 0.000 0.467 192 N N 0.884 119.748 118.700 0.273 0.000 2.521 192 N HA -0.081 4.656 4.740 -0.004 0.000 0.188 192 N C 1.248 176.869 175.510 0.185 0.000 1.146 192 N CA 0.300 53.470 53.050 0.201 0.000 0.893 192 N CB -0.653 37.898 38.487 0.108 0.000 0.975 192 N HN 0.436 nan 8.380 nan 0.000 0.451 193 I N -6.053 114.661 120.570 0.239 0.000 3.966 193 I HA 0.396 4.564 4.170 -0.004 0.000 0.324 193 I C 0.879 177.140 176.117 0.239 0.000 1.517 193 I CA -0.778 60.640 61.300 0.196 0.000 1.117 193 I CB -0.247 37.839 38.000 0.143 0.000 1.190 193 I HN -0.212 nan 8.210 nan 0.000 0.466 194 F N 3.043 123.106 119.950 0.189 0.000 2.063 194 F HA -0.291 4.233 4.527 -0.005 0.000 0.298 194 F C 2.507 178.389 175.800 0.137 0.000 1.109 194 F CA 2.693 60.812 58.000 0.199 0.000 1.212 194 F CB -0.036 39.174 39.000 0.350 0.000 0.973 194 F HN 0.231 nan 8.300 nan 0.000 0.480 195 A N -0.776 122.203 122.820 0.264 0.000 1.877 195 A HA -0.183 4.135 4.320 -0.004 0.000 0.216 195 A C 2.339 179.929 177.584 0.010 0.000 1.186 195 A CA 2.096 54.203 52.037 0.117 0.000 0.620 195 A CB -1.331 17.754 19.000 0.141 0.000 0.822 195 A HN 0.446 nan 8.150 nan 0.000 0.443 196 S N -0.457 115.267 115.700 0.041 0.000 2.382 196 S HA -0.062 4.406 4.470 -0.004 0.000 0.228 196 S C 2.030 176.626 174.600 -0.008 0.000 1.027 196 S CA 1.100 59.313 58.200 0.022 0.000 0.991 196 S CB -0.597 62.630 63.200 0.045 0.000 0.823 196 S HN 0.784 nan 8.310 nan 0.000 0.469 197 G N 1.722 110.504 108.800 -0.029 0.000 2.421 197 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.216 197 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.216 197 G C 1.330 176.151 174.900 -0.132 0.000 1.171 197 G CA 0.555 45.617 45.100 -0.063 0.000 0.775 197 G HN 0.428 nan 8.290 nan 0.000 0.543 198 L N -0.357 120.719 121.223 -0.245 0.000 2.012 198 L HA -0.083 4.254 4.340 -0.004 0.000 0.210 198 L C 2.739 179.547 176.870 -0.104 0.000 1.073 198 L CA 0.735 55.441 54.840 -0.223 0.000 0.748 198 L CB -0.468 41.418 42.059 -0.288 0.000 0.891 198 L HN 0.227 nan 8.230 nan 0.000 0.431 199 L N 0.144 121.327 121.223 -0.068 0.000 2.083 199 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 199 L C 2.562 179.421 176.870 -0.018 0.000 1.083 199 L CA 1.883 56.706 54.840 -0.029 0.000 0.752 199 L CB -0.574 41.479 42.059 -0.010 0.000 0.899 199 L HN 0.153 nan 8.230 nan 0.000 0.433 200 A N -1.517 121.294 122.820 -0.017 0.000 2.067 200 A HA 0.280 4.598 4.320 -0.004 0.000 0.219 200 A C 1.875 179.454 177.584 -0.008 0.000 1.158 200 A CA 1.257 53.295 52.037 0.002 0.000 0.661 200 A CB -0.551 18.459 19.000 0.017 0.000 0.801 200 A HN 0.701 nan 8.150 nan 0.000 0.452 201 G N -3.074 105.707 108.800 -0.032 0.000 2.902 201 G HA2 0.317 4.275 3.960 -0.004 0.000 0.215 201 G HA3 0.317 4.275 3.960 -0.004 0.000 0.215 201 G C 0.380 175.245 174.900 -0.058 0.000 0.976 201 G CA 0.067 45.145 45.100 -0.035 0.000 0.794 201 G HN 1.237 nan 8.290 nan 0.000 0.557 202 A N 1.094 123.866 122.820 -0.079 0.000 2.466 202 A HA 0.491 4.809 4.320 -0.004 0.000 0.238 202 A C 0.981 178.494 177.584 -0.117 0.000 1.074 202 A CA 1.141 53.115 52.037 -0.104 0.000 0.774 202 A CB 0.252 19.177 19.000 -0.125 0.000 1.015 202 A HN 0.722 nan 8.150 nan 0.000 0.498 203 D N -0.220 120.111 120.400 -0.114 0.000 2.501 203 D HA 0.443 5.081 4.640 -0.004 0.000 0.224 203 D C 0.362 176.642 176.300 -0.034 0.000 1.202 203 D CA 0.578 54.528 54.000 -0.084 0.000 0.829 203 D CB -0.011 40.741 40.800 -0.081 0.000 1.023 203 D HN 0.954 nan 8.370 nan 0.000 0.499 204 G N -1.745 107.054 108.800 -0.003 0.000 2.335 204 G HA2 0.551 4.509 3.960 -0.004 0.000 0.291 204 G HA3 0.551 4.509 3.960 -0.004 0.000 0.291 204 G C -1.054 174.046 174.900 0.334 0.000 1.261 204 G CA -0.325 44.894 45.100 0.198 0.000 0.871 204 G HN 0.590 nan 8.290 nan 0.000 0.491 205 G N -1.320 107.827 108.800 0.578 0.000 2.646 205 G HA2 0.655 4.613 3.960 -0.004 0.000 0.291 205 G HA3 0.655 4.613 3.960 -0.004 0.000 0.291 205 G C -1.821 173.273 174.900 0.323 0.000 1.445 205 G CA -0.604 44.833 45.100 0.561 0.000 0.814 205 G HN 0.805 nan 8.290 nan 0.000 0.495 206 I N 0.356 120.876 120.570 -0.084 0.000 2.499 206 I HA 0.704 4.872 4.170 -0.004 0.000 0.288 206 I C 0.222 175.858 176.117 -0.803 0.000 1.048 206 I CA -0.610 60.374 61.300 -0.526 0.000 1.062 206 I CB 2.487 39.978 38.000 -0.847 0.000 1.238 206 I HN 0.827 nan 8.210 nan 0.000 0.426 207 G N 2.074 110.043 108.800 -1.384 0.000 2.742 207 G HA2 0.350 4.308 3.960 -0.004 0.000 0.296 207 G HA3 0.350 4.308 3.960 -0.004 0.000 0.296 207 G C 0.308 174.663 174.900 -0.908 0.000 1.436 207 G CA 0.010 44.341 45.100 -1.282 0.000 0.928 207 G HN 0.617 nan 8.290 nan 0.000 0.520 208 S N -0.220 115.221 115.700 -0.432 0.000 2.368 208 S HA -0.183 4.285 4.470 -0.004 0.000 0.225 208 S C 2.317 176.848 174.600 -0.115 0.000 1.030 208 S CA 2.420 60.498 58.200 -0.204 0.000 0.999 208 S CB -0.722 62.474 63.200 -0.006 0.000 0.844 208 S HN 1.369 nan 8.310 nan 0.000 0.459 209 T N -1.869 112.643 114.554 -0.069 0.000 3.113 209 T HA 0.038 4.386 4.350 -0.004 0.000 0.263 209 T C 1.340 176.143 174.700 0.172 0.000 1.143 209 T CA 0.345 62.492 62.100 0.079 0.000 1.090 209 T CB -0.718 68.242 68.868 0.153 0.000 0.922 209 T HN 0.409 nan 8.240 nan 0.000 0.521 210 Y N 2.274 122.484 120.300 -0.149 0.000 2.497 210 Y HA 0.121 4.668 4.550 -0.003 0.000 0.292 210 Y C 2.347 178.222 175.900 -0.042 0.000 1.137 210 Y CA -0.720 57.300 58.100 -0.134 0.000 1.285 210 Y CB -1.155 37.182 38.460 -0.205 0.000 0.991 210 Y HN 0.356 nan 8.280 nan 0.000 0.556 211 N N 0.788 119.569 118.700 0.136 0.000 2.205 211 N HA -0.145 4.593 4.740 -0.004 0.000 0.186 211 N C 1.735 177.384 175.510 0.232 0.000 1.015 211 N CA 1.944 55.088 53.050 0.156 0.000 0.862 211 N CB -0.138 38.406 38.487 0.095 0.000 0.986 211 N HN 0.563 nan 8.380 nan 0.000 0.429 212 I N -2.544 118.122 120.570 0.159 0.000 4.035 212 I HA 0.219 4.387 4.170 -0.004 0.000 0.321 212 I C 1.257 177.348 176.117 -0.044 0.000 1.289 212 I CA 0.267 61.676 61.300 0.181 0.000 1.236 212 I CB 0.223 38.309 38.000 0.142 0.000 1.076 212 I HN -0.090 nan 8.210 nan 0.000 0.418 213 M N -0.410 119.012 119.600 -0.295 0.000 4.050 213 M HA 0.523 5.001 4.480 -0.004 0.000 0.524 213 M C 0.909 176.681 176.300 -0.881 0.000 1.863 213 M CA -0.043 54.636 55.300 -1.036 0.000 0.644 213 M CB 0.024 32.207 32.600 -0.695 0.000 1.477 213 M HN -0.046 nan 8.290 nan 0.000 0.570 214 G N 1.780 110.344 108.800 -0.393 0.000 2.475 214 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.220 214 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.220 214 G C 0.897 175.643 174.900 -0.258 0.000 1.125 214 G CA 1.515 46.485 45.100 -0.215 0.000 0.755 214 G HN 0.956 nan 8.290 nan 0.000 0.565 215 W N 0.781 122.034 121.300 -0.078 0.000 2.465 215 W HA 0.154 4.813 4.660 -0.002 0.000 0.268 215 W C 2.238 178.670 176.519 -0.145 0.000 1.242 215 W CA 0.371 57.656 57.345 -0.100 0.000 1.248 215 W CB -0.219 29.191 29.460 -0.083 0.000 1.118 215 W HN 0.034 nan 8.180 nan 0.000 0.587 216 R N -0.321 119.711 120.500 -0.781 0.000 2.092 216 R HA -0.144 4.194 4.340 -0.004 0.000 0.231 216 R C 2.050 178.001 176.300 -0.583 0.000 1.119 216 R CA 1.918 57.660 56.100 -0.597 0.000 0.970 216 R CB -0.962 28.861 30.300 -0.794 0.000 0.864 216 R HN 0.288 nan 8.270 nan 0.000 0.440 217 Y N 1.147 121.097 120.300 -0.583 0.000 2.200 217 Y HA -0.179 4.369 4.550 -0.004 0.000 0.290 217 Y C 2.499 178.165 175.900 -0.391 0.000 1.137 217 Y CA 1.210 58.823 58.100 -0.811 0.000 1.163 217 Y CB -0.348 37.200 38.460 -1.519 0.000 0.988 217 Y HN 0.073 nan 8.280 nan 0.000 0.518 218 Q N -0.408 119.314 119.800 -0.130 0.000 2.135 218 Q HA -0.156 4.181 4.340 -0.004 0.000 0.204 218 Q C 2.608 178.632 176.000 0.041 0.000 0.981 218 Q CA 1.306 57.115 55.803 0.010 0.000 0.856 218 Q CB -0.588 28.171 28.738 0.036 0.000 0.902 218 Q HN 0.623 nan 8.270 nan 0.000 0.425 219 G N 0.862 109.666 108.800 0.007 0.000 2.422 219 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.218 219 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.218 219 G C 1.386 176.307 174.900 0.034 0.000 1.146 219 G CA 0.592 45.707 45.100 0.025 0.000 0.769 219 G HN 0.238 nan 8.290 nan 0.000 0.547 220 I N 0.392 120.982 120.570 0.034 0.000 2.226 220 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 220 I C 2.772 178.994 176.117 0.175 0.000 1.100 220 I CA 0.460 61.835 61.300 0.125 0.000 1.374 220 I CB -0.279 37.863 38.000 0.237 0.000 1.057 220 I HN 0.023 nan 8.210 nan 0.000 0.413 221 V N 1.132 121.184 119.914 0.229 0.000 2.287 221 V HA -0.353 3.765 4.120 -0.004 0.000 0.248 221 V C 2.554 178.705 176.094 0.095 0.000 1.053 221 V CA 2.249 64.652 62.300 0.173 0.000 1.027 221 V CB -0.738 31.198 31.823 0.187 0.000 0.646 221 V HN 0.443 nan 8.190 nan 0.000 0.447 222 K N 0.188 120.636 120.400 0.080 0.000 2.026 222 K HA -0.176 4.142 4.320 -0.004 0.000 0.208 222 K C 2.196 178.822 176.600 0.044 0.000 1.048 222 K CA 1.607 57.926 56.287 0.054 0.000 0.929 222 K CB -0.366 32.163 32.500 0.047 0.000 0.713 222 K HN 0.411 nan 8.250 nan 0.000 0.439 223 A N 1.336 124.184 122.820 0.047 0.000 1.902 223 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 223 A C 2.139 179.744 177.584 0.034 0.000 1.181 223 A CA 1.371 53.430 52.037 0.036 0.000 0.623 223 A CB -0.635 18.386 19.000 0.034 0.000 0.818 223 A HN 0.333 nan 8.150 nan 0.000 0.443 224 L N -0.898 120.350 121.223 0.042 0.000 2.093 224 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 224 L C 2.607 179.491 176.870 0.024 0.000 1.085 224 L CA 1.798 56.657 54.840 0.031 0.000 0.755 224 L CB -0.422 41.655 42.059 0.029 0.000 0.904 224 L HN 0.416 nan 8.230 nan 0.000 0.435 225 K N 0.462 120.879 120.400 0.028 0.000 2.152 225 K HA -0.194 4.124 4.320 -0.004 0.000 0.206 225 K C 1.642 178.253 176.600 0.019 0.000 1.048 225 K CA 1.435 57.736 56.287 0.023 0.000 0.933 225 K CB 0.115 32.632 32.500 0.027 0.000 0.721 225 K HN 0.336 nan 8.250 nan 0.000 0.447 226 E N -1.369 118.844 120.200 0.021 0.000 2.479 226 E HA 0.063 4.410 4.350 -0.004 0.000 0.193 226 E C 0.458 177.066 176.600 0.014 0.000 1.049 226 E CA 0.338 56.748 56.400 0.017 0.000 0.870 226 E CB 0.647 30.358 29.700 0.017 0.000 0.944 226 E HN 0.526 nan 8.360 nan 0.000 0.492 227 G N 2.556 111.365 108.800 0.015 0.000 2.147 227 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.244 227 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.244 227 G C -0.129 174.779 174.900 0.013 0.000 1.005 227 G CA 0.326 45.434 45.100 0.013 0.000 0.713 227 G HN 0.277 nan 8.290 nan 0.000 0.515 228 D N 0.415 120.824 120.400 0.016 0.000 2.518 228 D HA 0.415 5.053 4.640 -0.004 0.000 0.230 228 D C 1.796 178.106 176.300 0.017 0.000 1.138 228 D CA -0.716 53.293 54.000 0.015 0.000 0.964 228 D CB -0.385 40.424 40.800 0.015 0.000 1.011 228 D HN 0.297 nan 8.370 nan 0.000 0.517 229 I N 1.237 121.816 120.570 0.015 0.000 2.315 229 I HA -0.259 3.909 4.170 -0.004 0.000 0.248 229 I C 2.059 178.186 176.117 0.016 0.000 1.117 229 I CA 0.653 61.963 61.300 0.016 0.000 1.404 229 I CB 0.047 38.055 38.000 0.014 0.000 1.071 229 I HN 0.302 nan 8.210 nan 0.000 0.419 230 Q N 0.715 120.522 119.800 0.012 0.000 2.050 230 Q HA -0.167 4.171 4.340 -0.004 0.000 0.202 230 Q C 2.220 178.226 176.000 0.010 0.000 0.980 230 Q CA 2.277 58.087 55.803 0.010 0.000 0.840 230 Q CB -0.422 28.321 28.738 0.008 0.000 0.898 230 Q HN 0.371 nan 8.270 nan 0.000 0.424 231 T N 0.104 114.665 114.554 0.011 0.000 2.746 231 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 231 T C 1.681 176.387 174.700 0.010 0.000 1.039 231 T CA 1.260 63.366 62.100 0.010 0.000 1.142 231 T CB -0.474 68.401 68.868 0.013 0.000 0.866 231 T HN 0.438 nan 8.240 nan 0.000 0.444 232 A N 1.347 124.178 122.820 0.019 0.000 1.877 232 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 232 A C 2.300 179.898 177.584 0.022 0.000 1.186 232 A CA 1.485 53.539 52.037 0.029 0.000 0.620 232 A CB -0.637 18.389 19.000 0.044 0.000 0.822 232 A HN 0.532 nan 8.150 nan 0.000 0.443 233 Q N -0.758 119.054 119.800 0.020 0.000 2.084 233 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 233 Q C 2.200 178.203 176.000 0.004 0.000 0.978 233 Q CA 1.417 57.230 55.803 0.017 0.000 0.844 233 Q CB -0.197 28.550 28.738 0.016 0.000 0.898 233 Q HN 0.476 nan 8.270 nan 0.000 0.426 234 K N 1.123 121.522 120.400 -0.001 0.000 2.057 234 K HA -0.126 4.192 4.320 -0.004 0.000 0.207 234 K C 1.997 178.580 176.600 -0.027 0.000 1.049 234 K CA 1.003 57.285 56.287 -0.008 0.000 0.931 234 K CB -0.222 32.275 32.500 -0.004 0.000 0.714 234 K HN 0.220 nan 8.250 nan 0.000 0.440 235 L N 0.543 121.741 121.223 -0.041 0.000 2.017 235 L HA -0.208 4.129 4.340 -0.004 0.000 0.208 235 L C 2.763 179.556 176.870 -0.128 0.000 1.073 235 L CA 1.333 56.115 54.840 -0.097 0.000 0.745 235 L CB -0.403 41.587 42.059 -0.115 0.000 0.894 235 L HN 0.199 nan 8.230 nan 0.000 0.432 236 Q N -0.275 119.485 119.800 -0.067 0.000 2.124 236 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 236 Q C 2.038 178.023 176.000 -0.025 0.000 0.977 236 Q CA 2.313 58.096 55.803 -0.035 0.000 0.850 236 Q CB -0.268 28.499 28.738 0.048 0.000 0.901 236 Q HN 0.351 nan 8.270 nan 0.000 0.429 237 T N 0.895 115.438 114.554 -0.018 0.000 2.746 237 T HA -0.128 4.220 4.350 -0.004 0.000 0.267 237 T C 1.344 176.030 174.700 -0.024 0.000 1.039 237 T CA 1.399 63.493 62.100 -0.011 0.000 1.142 237 T CB -0.179 68.686 68.868 -0.005 0.000 0.866 237 T HN 0.321 nan 8.240 nan 0.000 0.444 238 E N 0.601 120.774 120.200 -0.046 0.000 2.106 238 E HA -0.068 4.280 4.350 -0.004 0.000 0.192 238 E C 2.576 179.134 176.600 -0.071 0.000 0.984 238 E CA 0.618 56.987 56.400 -0.052 0.000 0.806 238 E CB -0.692 28.972 29.700 -0.059 0.000 0.750 238 E HN 0.505 nan 8.360 nan 0.000 0.458 239 C N 1.110 120.338 119.300 -0.119 0.000 2.432 239 C HA -0.094 4.364 4.460 -0.004 0.000 0.277 239 C C 2.402 177.388 174.990 -0.007 0.000 1.249 239 C CA 0.668 59.619 59.018 -0.111 0.000 1.725 239 C CB -1.312 26.302 27.740 -0.210 0.000 2.028 239 C HN 0.514 nan 8.230 nan 0.000 0.477 240 N N 0.322 119.026 118.700 0.007 0.000 2.309 240 N HA -0.113 4.625 4.740 -0.004 0.000 0.182 240 N C 1.683 177.203 175.510 0.016 0.000 1.018 240 N CA 0.787 53.854 53.050 0.029 0.000 0.876 240 N CB -0.110 38.396 38.487 0.032 0.000 0.972 240 N HN 0.605 nan 8.380 nan 0.000 0.434 241 K N 0.691 121.094 120.400 0.005 0.000 2.063 241 K HA -0.095 4.223 4.320 -0.004 0.000 0.208 241 K C 1.997 178.602 176.600 0.009 0.000 1.048 241 K CA 0.954 57.245 56.287 0.007 0.000 0.928 241 K CB -0.080 32.423 32.500 0.005 0.000 0.713 241 K HN 0.003 nan 8.250 nan 0.000 0.442 242 V N 1.546 121.464 119.914 0.008 0.000 2.358 242 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 242 V C 2.120 178.224 176.094 0.016 0.000 1.047 242 V CA 1.537 63.845 62.300 0.013 0.000 1.035 242 V CB -0.347 31.484 31.823 0.013 0.000 0.658 242 V HN 0.262 nan 8.190 nan 0.000 0.452 243 I N 0.142 120.729 120.570 0.028 0.000 2.286 243 I HA -0.221 3.947 4.170 -0.004 0.000 0.248 243 I C 2.243 178.361 176.117 0.002 0.000 1.115 243 I CA 1.379 62.697 61.300 0.030 0.000 1.392 243 I CB -0.515 37.522 38.000 0.062 0.000 1.065 243 I HN 0.306 nan 8.210 nan 0.000 0.418 244 D N 0.844 121.244 120.400 0.000 0.000 2.116 244 D HA -0.219 4.419 4.640 -0.004 0.000 0.193 244 D C 1.996 178.274 176.300 -0.037 0.000 0.998 244 D CA 1.293 55.286 54.000 -0.013 0.000 0.836 244 D CB -0.411 40.388 40.800 -0.002 0.000 0.951 244 D HN 0.190 nan 8.370 nan 0.000 0.449 245 L N 0.478 121.680 121.223 -0.036 0.000 2.017 245 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 245 L C 2.136 178.920 176.870 -0.144 0.000 1.073 245 L CA 1.478 56.271 54.840 -0.077 0.000 0.745 245 L CB -0.596 41.444 42.059 -0.033 0.000 0.894 245 L HN 0.042 nan 8.230 nan 0.000 0.432 246 L N -1.003 120.169 121.223 -0.086 0.000 2.131 246 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 246 L C 2.519 179.319 176.870 -0.117 0.000 1.092 246 L CA 1.237 56.022 54.840 -0.091 0.000 0.759 246 L CB -0.461 41.580 42.059 -0.029 0.000 0.903 246 L HN 0.303 nan 8.230 nan 0.000 0.435 247 I N -0.248 120.267 120.570 -0.092 0.000 2.286 247 I HA -0.287 3.881 4.170 -0.004 0.000 0.248 247 I C 2.508 178.553 176.117 -0.121 0.000 1.115 247 I CA 1.336 62.583 61.300 -0.088 0.000 1.392 247 I CB -0.206 37.762 38.000 -0.054 0.000 1.065 247 I HN 0.206 nan 8.210 nan 0.000 0.418 248 K N 0.286 120.584 120.400 -0.170 0.000 2.026 248 K HA -0.168 4.150 4.320 -0.004 0.000 0.208 248 K C 2.130 178.473 176.600 -0.429 0.000 1.048 248 K CA 2.105 58.248 56.287 -0.240 0.000 0.929 248 K CB -0.396 31.940 32.500 -0.273 0.000 0.713 248 K HN 0.462 nan 8.250 nan 0.000 0.439 249 T N -2.035 112.173 114.554 -0.577 0.000 2.995 249 T HA 0.096 4.444 4.350 -0.004 0.000 0.269 249 T C 0.858 175.456 174.700 -0.171 0.000 1.091 249 T CA 0.441 62.239 62.100 -0.503 0.000 1.128 249 T CB -0.084 68.561 68.868 -0.371 0.000 0.891 249 T HN 0.334 nan 8.240 nan 0.000 0.492 250 G N -0.024 108.687 108.800 -0.148 0.000 3.338 250 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.686 250 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.686 250 G C 0.201 175.009 174.900 -0.153 0.000 1.053 250 G CA -0.488 44.541 45.100 -0.118 0.000 0.852 250 G HN 0.269 nan 8.290 nan 0.000 0.545 251 V N 3.514 123.301 119.914 -0.213 0.000 2.270 251 V HA -0.083 4.034 4.120 -0.004 0.000 0.245 251 V C 2.694 178.779 176.094 -0.014 0.000 1.043 251 V CA 2.662 64.884 62.300 -0.130 0.000 1.014 251 V CB -0.812 30.936 31.823 -0.126 0.000 0.645 251 V HN 0.703 nan 8.190 nan 0.000 0.447 252 F N 1.604 121.474 119.950 -0.134 0.000 2.102 252 F HA -0.140 4.385 4.527 -0.003 0.000 0.298 252 F C 2.649 178.350 175.800 -0.165 0.000 1.105 252 F CA 1.714 59.608 58.000 -0.176 0.000 1.239 252 F CB -1.379 37.448 39.000 -0.289 0.000 0.991 252 F HN 0.230 nan 8.300 nan 0.000 0.474 253 R N 0.366 120.849 120.500 -0.028 0.000 2.115 253 R HA 0.030 4.367 4.340 -0.004 0.000 0.230 253 R C 2.408 178.702 176.300 -0.011 0.000 1.111 253 R CA 1.334 57.413 56.100 -0.035 0.000 0.976 253 R CB -1.507 28.762 30.300 -0.051 0.000 0.870 253 R HN 0.278 nan 8.270 nan 0.000 0.445 254 G N 2.071 110.862 108.800 -0.015 0.000 2.418 254 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.217 254 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.217 254 G C 1.537 176.454 174.900 0.029 0.000 1.158 254 G CA 0.723 45.823 45.100 0.001 0.000 0.771 254 G HN 0.182 nan 8.290 nan 0.000 0.545 255 L N -0.128 121.116 121.223 0.035 0.000 2.056 255 L HA -0.019 4.319 4.340 -0.004 0.000 0.207 255 L C 2.959 179.843 176.870 0.023 0.000 1.078 255 L CA 1.223 56.090 54.840 0.044 0.000 0.749 255 L CB -0.275 41.817 42.059 0.055 0.000 0.901 255 L HN 0.150 nan 8.230 nan 0.000 0.433 256 K N -0.653 119.748 120.400 0.002 0.000 2.103 256 K HA -0.148 4.170 4.320 -0.004 0.000 0.207 256 K C 2.060 178.643 176.600 -0.028 0.000 1.048 256 K CA 1.828 58.097 56.287 -0.029 0.000 0.930 256 K CB -0.250 32.222 32.500 -0.046 0.000 0.716 256 K HN 0.294 nan 8.250 nan 0.000 0.444 257 T N 0.835 115.379 114.554 -0.018 0.000 2.777 257 T HA -0.092 4.255 4.350 -0.004 0.000 0.266 257 T C 1.999 176.717 174.700 0.029 0.000 1.040 257 T CA 1.065 63.142 62.100 -0.037 0.000 1.141 257 T CB -0.157 68.718 68.868 0.012 0.000 0.868 257 T HN -0.061 nan 8.240 nan 0.000 0.444 258 V N 1.694 121.674 119.914 0.109 0.000 2.287 258 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 258 V C 2.476 178.624 176.094 0.090 0.000 1.053 258 V CA 1.599 63.998 62.300 0.163 0.000 1.027 258 V CB -0.709 31.192 31.823 0.130 0.000 0.646 258 V HN 0.431 nan 8.190 nan 0.000 0.447 259 L N -0.725 120.506 121.223 0.014 0.000 2.131 259 L HA -0.199 4.138 4.340 -0.004 0.000 0.210 259 L C 2.556 179.369 176.870 -0.095 0.000 1.092 259 L CA 1.751 56.541 54.840 -0.084 0.000 0.759 259 L CB -0.848 41.144 42.059 -0.113 0.000 0.903 259 L HN 0.500 nan 8.230 nan 0.000 0.435 260 H N -0.439 118.525 119.070 -0.177 0.000 2.319 260 H HA -0.227 4.327 4.556 -0.004 0.000 0.299 260 H C 2.003 177.220 175.328 -0.185 0.000 1.092 260 H CA 2.067 57.975 56.048 -0.234 0.000 1.302 260 H CB 0.054 29.601 29.762 -0.357 0.000 1.373 260 H HN 0.278 nan 8.280 nan 0.000 0.497 261 Y N 0.145 120.375 120.300 -0.117 0.000 2.571 261 Y HA -0.027 4.520 4.550 -0.004 0.000 0.294 261 Y C 2.368 178.197 175.900 -0.118 0.000 1.141 261 Y CA 0.537 58.549 58.100 -0.147 0.000 1.308 261 Y CB -0.107 38.337 38.460 -0.026 0.000 1.002 261 Y HN 0.221 nan 8.280 nan 0.000 0.551 262 M N -0.521 119.083 119.600 0.007 0.000 2.563 262 M HA 0.009 4.487 4.480 -0.004 0.000 0.231 262 M C -0.304 175.918 176.300 -0.130 0.000 1.136 262 M CA 0.583 55.855 55.300 -0.047 0.000 1.026 262 M CB 0.213 32.754 32.600 -0.099 0.000 1.597 262 M HN 0.066 nan 8.290 nan 0.000 0.495 263 D N -0.482 119.825 120.400 -0.156 0.000 2.907 263 D HA -0.138 4.500 4.640 -0.004 0.000 0.226 263 D C 0.617 176.816 176.300 -0.168 0.000 1.141 263 D CA 0.340 54.250 54.000 -0.150 0.000 0.779 263 D CB -1.391 39.358 40.800 -0.085 0.000 1.095 263 D HN 0.236 nan 8.370 nan 0.000 0.430 264 V N -1.068 118.708 119.914 -0.230 0.000 2.911 264 V HA 0.061 4.179 4.120 -0.004 0.000 0.237 264 V C 1.087 177.093 176.094 -0.146 0.000 1.156 264 V CA 0.475 62.620 62.300 -0.258 0.000 1.180 264 V CB 0.942 32.444 31.823 -0.534 0.000 0.932 264 V HN 0.067 nan 8.190 nan 0.000 0.483 265 V N 0.931 120.781 119.914 -0.108 0.000 2.347 265 V HA 0.291 4.409 4.120 -0.004 0.000 0.280 265 V C 1.181 177.311 176.094 0.061 0.000 1.021 265 V CA 0.231 62.504 62.300 -0.046 0.000 0.847 265 V CB 1.264 33.051 31.823 -0.060 0.000 0.990 265 V HN 0.335 nan 8.190 nan 0.000 0.444 266 S N 3.649 119.373 115.700 0.040 0.000 2.368 266 S HA -0.007 4.461 4.470 -0.004 0.000 0.224 266 S C 0.570 175.208 174.600 0.063 0.000 1.029 266 S CA 0.923 59.178 58.200 0.091 0.000 0.988 266 S CB 0.169 63.388 63.200 0.030 0.000 0.838 266 S HN 0.544 nan 8.310 nan 0.000 0.462 267 V N 3.186 123.074 119.914 -0.045 0.000 2.447 267 V HA 0.304 4.421 4.120 -0.004 0.000 0.292 267 V C -2.380 173.629 176.094 -0.143 0.000 1.021 267 V CA -1.505 60.710 62.300 -0.142 0.000 0.850 267 V CB 1.966 33.756 31.823 -0.056 0.000 1.005 267 V HN 0.108 nan 8.190 nan 0.000 0.426 268 P HA 0.220 nan 4.420 nan 0.000 0.243 268 P C -0.135 177.123 177.300 -0.069 0.000 1.668 268 P CA -0.037 62.969 63.100 -0.157 0.000 0.898 268 P CB 0.241 31.801 31.700 -0.235 0.000 1.637 269 L N -0.070 121.147 121.223 -0.009 0.000 2.350 269 L HA 0.278 4.616 4.340 -0.004 0.000 0.275 269 L C 0.951 177.917 176.870 0.160 0.000 1.099 269 L CA -0.620 54.255 54.840 0.058 0.000 0.808 269 L CB 0.797 42.898 42.059 0.069 0.000 1.149 269 L HN 0.052 nan 8.230 nan 0.000 0.442 270 C N 1.581 120.958 119.300 0.128 0.000 2.347 270 C HA 0.389 4.846 4.460 -0.004 0.000 0.366 270 C C 0.813 175.909 174.990 0.178 0.000 1.241 270 C CA -0.774 58.356 59.018 0.186 0.000 2.360 270 C CB 0.964 28.636 27.740 -0.113 0.000 2.290 270 C HN 0.726 nan 8.230 nan 0.000 0.587 271 R N 1.128 121.710 120.500 0.137 0.000 2.441 271 R HA 0.183 4.521 4.340 -0.004 0.000 0.284 271 R C -0.108 176.279 176.300 0.145 0.000 1.070 271 R CA -0.407 55.654 56.100 -0.065 0.000 1.047 271 R CB 0.516 30.621 30.300 -0.324 0.000 1.016 271 R HN 0.550 nan 8.270 nan 0.000 0.477 272 K N 3.345 123.764 120.400 0.032 0.000 2.489 272 K HA -0.001 4.317 4.320 -0.004 0.000 0.278 272 K C -1.555 175.044 176.600 -0.002 0.000 1.000 272 K CA -0.776 55.529 56.287 0.031 0.000 1.012 272 K CB 0.434 32.929 32.500 -0.007 0.000 0.903 272 K HN 0.477 nan 8.250 nan 0.000 0.485 273 P HA 0.088 nan 4.420 nan 0.000 0.257 273 P C -0.231 177.027 177.300 -0.069 0.000 1.281 273 P CA -0.153 62.900 63.100 -0.079 0.000 0.826 273 P CB 0.181 31.807 31.700 -0.123 0.000 1.237 274 F N 1.468 121.435 119.950 0.027 0.000 2.608 274 F HA 0.299 4.824 4.527 -0.004 0.000 0.380 274 F C 1.833 177.648 175.800 0.024 0.000 1.083 274 F CA 0.585 58.606 58.000 0.034 0.000 1.266 274 F CB 0.048 39.090 39.000 0.069 0.000 1.076 274 F HN -0.070 nan 8.300 nan 0.000 0.574 275 G N 3.247 112.178 108.800 0.219 0.000 2.557 275 G HA2 0.596 4.553 3.960 -0.004 0.000 0.302 275 G HA3 0.596 4.553 3.960 -0.004 0.000 0.302 275 G C -2.614 172.360 174.900 0.123 0.000 1.311 275 G CA -1.349 43.830 45.100 0.133 0.000 1.030 275 G HN 0.425 nan 8.290 nan 0.000 0.509 276 P HA 0.214 nan 4.420 nan 0.000 0.274 276 P C -0.077 177.270 177.300 0.078 0.000 1.246 276 P CA -0.345 62.793 63.100 0.063 0.000 0.795 276 P CB 1.025 32.751 31.700 0.044 0.000 1.006 277 V N 1.993 121.951 119.914 0.073 0.000 2.655 277 V HA -0.030 4.088 4.120 -0.004 0.000 0.300 277 V C 1.124 177.300 176.094 0.138 0.000 1.044 277 V CA 0.204 62.574 62.300 0.116 0.000 1.095 277 V CB -0.161 31.729 31.823 0.113 0.000 0.952 277 V HN 0.618 nan 8.190 nan 0.000 0.485 278 D N 3.625 124.144 120.400 0.198 0.000 2.450 278 D HA -0.013 4.625 4.640 -0.004 0.000 0.247 278 D C 1.176 177.526 176.300 0.082 0.000 1.162 278 D CA 0.248 54.320 54.000 0.120 0.000 0.879 278 D CB 0.959 41.815 40.800 0.093 0.000 1.163 278 D HN 0.679 nan 8.370 nan 0.000 0.472 279 E N 2.519 122.737 120.200 0.031 0.000 2.267 279 E HA -0.225 4.123 4.350 -0.004 0.000 0.197 279 E C 1.816 178.410 176.600 -0.011 0.000 0.998 279 E CA 0.804 57.225 56.400 0.035 0.000 0.830 279 E CB 0.118 29.832 29.700 0.024 0.000 0.751 279 E HN 0.582 nan 8.360 nan 0.000 0.491 280 K N 0.049 120.369 120.400 -0.133 0.000 2.280 280 K HA -0.170 4.148 4.320 -0.004 0.000 0.202 280 K C 0.978 177.444 176.600 -0.224 0.000 1.047 280 K CA 1.237 57.388 56.287 -0.226 0.000 0.942 280 K CB -0.144 32.136 32.500 -0.366 0.000 0.739 280 K HN 0.168 nan 8.250 nan 0.000 0.457 281 Y N 1.386 121.713 120.300 0.045 0.000 2.511 281 Y HA 0.189 4.736 4.550 -0.004 0.000 0.279 281 Y C 1.800 177.743 175.900 0.071 0.000 1.157 281 Y CA -0.179 57.951 58.100 0.051 0.000 1.300 281 Y CB -0.065 38.426 38.460 0.052 0.000 1.052 281 Y HN -0.073 nan 8.280 nan 0.000 0.529 282 L N 0.236 121.581 121.223 0.202 0.000 2.083 282 L HA -0.135 4.202 4.340 -0.004 0.000 0.209 282 L C -0.438 176.486 176.870 0.089 0.000 1.083 282 L CA 1.034 55.997 54.840 0.205 0.000 0.752 282 L CB -1.679 40.511 42.059 0.219 0.000 0.899 282 L HN 0.137 nan 8.230 nan 0.000 0.433 283 P HA -0.176 nan 4.420 nan 0.000 0.215 283 P C 1.292 178.595 177.300 0.005 0.000 1.153 283 P CA 1.375 64.472 63.100 -0.005 0.000 0.853 283 P CB 0.083 31.786 31.700 0.005 0.000 0.788 284 E N -0.811 119.429 120.200 0.065 0.000 2.107 284 E HA -0.078 4.270 4.350 -0.004 0.000 0.191 284 E C 2.005 178.646 176.600 0.069 0.000 0.982 284 E CA 0.717 57.159 56.400 0.069 0.000 0.809 284 E CB -0.555 29.210 29.700 0.109 0.000 0.756 284 E HN 0.208 nan 8.360 nan 0.000 0.459 285 L N 1.057 122.348 121.223 0.113 0.000 2.093 285 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 285 L C 2.599 179.537 176.870 0.114 0.000 1.085 285 L CA 1.093 56.026 54.840 0.156 0.000 0.755 285 L CB -0.316 41.899 42.059 0.260 0.000 0.904 285 L HN 0.045 nan 8.230 nan 0.000 0.435 286 K N 0.598 120.937 120.400 -0.102 0.000 2.057 286 K HA -0.176 4.142 4.320 -0.004 0.000 0.206 286 K C 2.162 178.662 176.600 -0.167 0.000 1.050 286 K CA 1.327 57.349 56.287 -0.441 0.000 0.935 286 K CB -0.079 31.967 32.500 -0.757 0.000 0.715 286 K HN 0.244 nan 8.250 nan 0.000 0.439 287 A N 1.467 124.235 122.820 -0.086 0.000 1.902 287 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 287 A C 2.043 179.633 177.584 0.010 0.000 1.181 287 A CA 1.322 53.339 52.037 -0.033 0.000 0.623 287 A CB -0.601 18.391 19.000 -0.013 0.000 0.818 287 A HN 0.397 nan 8.150 nan 0.000 0.443 288 L N -0.184 121.060 121.223 0.036 0.000 2.046 288 L HA -0.059 4.279 4.340 -0.004 0.000 0.208 288 L C 2.678 179.603 176.870 0.091 0.000 1.077 288 L CA 2.149 57.028 54.840 0.065 0.000 0.747 288 L CB -0.965 41.139 42.059 0.075 0.000 0.896 288 L HN 0.355 nan 8.230 nan 0.000 0.432 289 A N -0.923 121.958 122.820 0.101 0.000 1.883 289 A HA -0.309 4.009 4.320 -0.004 0.000 0.217 289 A C 2.172 179.816 177.584 0.100 0.000 1.186 289 A CA 2.093 54.206 52.037 0.127 0.000 0.624 289 A CB -0.703 18.396 19.000 0.166 0.000 0.822 289 A HN 0.670 nan 8.150 nan 0.000 0.444 290 Q N -1.082 118.749 119.800 0.051 0.000 2.096 290 Q HA -0.259 4.079 4.340 -0.004 0.000 0.204 290 Q C 2.372 178.406 176.000 0.056 0.000 0.982 290 Q CA 1.725 57.550 55.803 0.037 0.000 0.850 290 Q CB -0.213 28.526 28.738 0.001 0.000 0.901 290 Q HN 0.860 nan 8.270 nan 0.000 0.422 291 Q N 0.726 120.565 119.800 0.065 0.000 2.046 291 Q HA -0.147 4.191 4.340 -0.004 0.000 0.200 291 Q C 2.088 178.159 176.000 0.119 0.000 0.975 291 Q CA 0.952 56.800 55.803 0.075 0.000 0.836 291 Q CB 0.021 28.801 28.738 0.070 0.000 0.896 291 Q HN 0.405 nan 8.270 nan 0.000 0.428 292 L N 0.074 121.398 121.223 0.168 0.000 2.093 292 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 292 L C 2.601 179.610 176.870 0.232 0.000 1.085 292 L CA 0.897 55.907 54.840 0.283 0.000 0.755 292 L CB -0.294 41.965 42.059 0.334 0.000 0.904 292 L HN 0.344 nan 8.230 nan 0.000 0.435 293 M N -0.987 118.711 119.600 0.165 0.000 2.159 293 M HA -0.234 4.243 4.480 -0.004 0.000 0.263 293 M C 2.106 178.427 176.300 0.035 0.000 1.063 293 M CA 1.739 57.106 55.300 0.111 0.000 1.110 293 M CB -0.323 32.337 32.600 0.099 0.000 1.374 293 M HN 0.250 nan 8.290 nan 0.000 0.411 294 Q N -0.469 119.353 119.800 0.037 0.000 2.435 294 Q HA -0.110 4.228 4.340 -0.004 0.000 0.207 294 Q C 1.778 177.768 176.000 -0.017 0.000 0.956 294 Q CA 0.738 56.544 55.803 0.005 0.000 0.917 294 Q CB 0.109 28.856 28.738 0.016 0.000 0.997 294 Q HN 0.554 nan 8.270 nan 0.000 0.497 295 E N 0.494 120.695 120.200 0.002 0.000 2.099 295 E HA -0.019 4.329 4.350 -0.004 0.000 0.191 295 E C 1.096 177.544 176.600 -0.253 0.000 0.962 295 E CA 0.353 56.739 56.400 -0.024 0.000 0.826 295 E CB 0.374 30.167 29.700 0.155 0.000 0.788 295 E HN 0.162 nan 8.360 nan 0.000 0.461 296 R N 0.000 120.257 120.500 -0.404 0.000 2.786 296 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 296 R CA 0.000 55.655 56.100 -0.741 0.000 0.921 296 R CB 0.000 29.678 30.300 -1.037 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535