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 3i3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.617 32.600 0.027 0.000 1.302 2 K N 0.911 121.309 120.400 -0.003 0.000 2.581 2 K HA 0.837 5.157 4.320 0.001 0.000 0.249 2 K C -2.195 174.398 176.600 -0.012 0.000 0.966 2 K CA -0.121 56.158 56.287 -0.013 0.000 0.811 2 K CB 1.599 34.094 32.500 -0.008 0.000 1.223 2 K HN 0.643 nan 8.250 nan 0.000 0.438 3 I N 3.978 124.533 120.570 -0.025 0.000 2.362 3 I HA 0.242 4.413 4.170 0.001 0.000 0.289 3 I C 0.081 176.183 176.117 -0.026 0.000 0.994 3 I CA -1.047 60.240 61.300 -0.022 0.000 1.158 3 I CB 1.295 39.274 38.000 -0.034 0.000 1.315 3 I HN 0.614 nan 8.210 nan 0.000 0.451 4 H N 8.211 127.219 119.070 -0.103 0.000 2.886 4 H HA 0.071 4.627 4.556 0.001 0.000 0.329 4 H C -1.720 173.534 175.328 -0.123 0.000 1.044 4 H CA -0.864 55.105 56.048 -0.131 0.000 1.456 4 H CB 1.605 31.248 29.762 -0.197 0.000 1.464 4 H HN 0.357 nan 8.280 nan 0.000 0.573 5 P HA -0.144 nan 4.420 nan 0.000 0.218 5 P C 1.288 178.561 177.300 -0.046 0.000 1.146 5 P CA 1.806 64.802 63.100 -0.173 0.000 0.813 5 P CB 0.068 31.630 31.700 -0.230 0.000 0.778 6 T N -4.082 110.505 114.554 0.055 0.000 3.113 6 T HA 0.288 4.638 4.350 0.001 0.000 0.256 6 T C 0.924 175.641 174.700 0.028 0.000 1.131 6 T CA -0.024 62.110 62.100 0.057 0.000 1.074 6 T CB -0.647 68.150 68.868 -0.118 0.000 0.944 6 T HN 0.039 nan 8.240 nan 0.000 0.516 7 A N 1.390 124.215 122.820 0.008 0.000 2.440 7 A HA 0.589 4.909 4.320 0.001 0.000 0.251 7 A C 0.076 177.664 177.584 0.005 0.000 1.089 7 A CA -0.509 51.522 52.037 -0.010 0.000 0.779 7 A CB -0.231 18.753 19.000 -0.027 0.000 1.022 7 A HN 0.602 nan 8.150 nan 0.000 0.492 8 I N 3.359 123.935 120.570 0.010 0.000 2.330 8 I HA 0.290 4.461 4.170 0.001 0.000 0.286 8 I C -0.609 175.498 176.117 -0.017 0.000 1.025 8 I CA 0.220 61.523 61.300 0.006 0.000 1.197 8 I CB 0.595 38.608 38.000 0.022 0.000 1.358 8 I HN 0.463 nan 8.210 nan 0.000 0.467 9 I N 5.251 125.806 120.570 -0.025 0.000 2.418 9 I HA 0.212 4.382 4.170 0.001 0.000 0.287 9 I C 0.046 176.143 176.117 -0.034 0.000 1.008 9 I CA -0.714 60.563 61.300 -0.038 0.000 1.104 9 I CB 1.690 39.664 38.000 -0.044 0.000 1.264 9 I HN 0.495 nan 8.210 nan 0.000 0.438 10 D N 9.071 129.449 120.400 -0.037 0.000 2.458 10 D HA 0.030 4.670 4.640 0.001 0.000 0.243 10 D C -1.404 174.876 176.300 -0.034 0.000 1.146 10 D CA -1.123 52.857 54.000 -0.033 0.000 0.877 10 D CB 1.660 42.438 40.800 -0.036 0.000 1.176 10 D HN 0.300 nan 8.370 nan 0.000 0.461 11 P HA -0.135 nan 4.420 nan 0.000 0.221 11 P C 0.517 177.799 177.300 -0.030 0.000 1.145 11 P CA 1.163 64.246 63.100 -0.029 0.000 0.795 11 P CB 0.282 31.967 31.700 -0.025 0.000 0.775 12 K N -0.710 119.671 120.400 -0.030 0.000 2.393 12 K HA 0.266 4.587 4.320 0.001 0.000 0.193 12 K C 0.998 177.577 176.600 -0.034 0.000 1.026 12 K CA -0.207 56.062 56.287 -0.030 0.000 1.064 12 K CB 0.201 32.685 32.500 -0.027 0.000 0.833 12 K HN 0.038 nan 8.250 nan 0.000 0.521 13 A N 2.355 125.151 122.820 -0.040 0.000 2.440 13 A HA 0.048 4.369 4.320 0.001 0.000 0.251 13 A C -0.514 177.043 177.584 -0.045 0.000 1.089 13 A CA -0.082 51.926 52.037 -0.048 0.000 0.779 13 A CB 0.071 19.035 19.000 -0.059 0.000 1.022 13 A HN 0.212 nan 8.150 nan 0.000 0.492 14 E N 2.008 122.182 120.200 -0.044 0.000 2.063 14 E HA 0.416 4.767 4.350 0.001 0.000 0.265 14 E C -1.547 175.033 176.600 -0.034 0.000 0.919 14 E CA -0.375 56.003 56.400 -0.036 0.000 0.756 14 E CB 0.943 30.626 29.700 -0.028 0.000 1.120 14 E HN 0.418 nan 8.360 nan 0.000 0.414 15 L N 2.649 123.851 121.223 -0.035 0.000 2.322 15 L HA 0.194 4.534 4.340 0.001 0.000 0.281 15 L C 0.323 177.189 176.870 -0.005 0.000 1.014 15 L CA -0.700 54.126 54.840 -0.023 0.000 0.815 15 L CB 1.016 43.052 42.059 -0.038 0.000 1.247 15 L HN 0.565 nan 8.230 nan 0.000 0.421 16 H N 2.134 121.164 119.070 -0.067 0.000 2.852 16 H HA -0.039 4.518 4.556 0.001 0.000 0.362 16 H C 0.570 175.866 175.328 -0.055 0.000 1.122 16 H CA 0.385 56.394 56.048 -0.065 0.000 1.419 16 H CB 1.256 30.966 29.762 -0.088 0.000 1.401 16 H HN 0.817 nan 8.280 nan 0.000 0.609 17 E N 1.252 121.122 120.200 -0.551 0.000 2.265 17 E HA -0.173 4.178 4.350 0.001 0.000 0.196 17 E C 1.735 178.304 176.600 -0.052 0.000 0.996 17 E CA 1.485 57.732 56.400 -0.255 0.000 0.832 17 E CB -0.212 29.321 29.700 -0.279 0.000 0.756 17 E HN 0.506 nan 8.360 nan 0.000 0.491 18 S N 0.191 115.979 115.700 0.148 0.000 2.527 18 S HA 0.071 4.541 4.470 0.001 0.000 0.222 18 S C 0.860 175.519 174.600 0.098 0.000 0.985 18 S CA -0.055 58.244 58.200 0.165 0.000 0.921 18 S CB -0.410 62.929 63.200 0.232 0.000 0.772 18 S HN 0.096 nan 8.310 nan 0.000 0.529 19 V N 2.884 122.849 119.914 0.086 0.000 2.557 19 V HA 0.087 4.208 4.120 0.001 0.000 0.301 19 V C 0.324 176.427 176.094 0.015 0.000 1.026 19 V CA 0.391 62.711 62.300 0.033 0.000 1.137 19 V CB -0.036 31.794 31.823 0.011 0.000 0.917 19 V HN 0.479 nan 8.190 nan 0.000 0.484 20 E N 3.451 123.661 120.200 0.017 0.000 2.175 20 E HA 0.588 4.938 4.350 0.001 0.000 0.278 20 E C -1.135 175.459 176.600 -0.010 0.000 0.969 20 E CA -0.518 55.886 56.400 0.006 0.000 0.796 20 E CB 2.075 31.784 29.700 0.016 0.000 1.104 20 E HN 0.489 nan 8.360 nan 0.000 0.395 21 V N 2.665 122.566 119.914 -0.022 0.000 2.483 21 V HA 0.471 4.592 4.120 0.001 0.000 0.297 21 V C 0.570 176.637 176.094 -0.045 0.000 1.027 21 V CA -0.829 61.444 62.300 -0.043 0.000 0.855 21 V CB 1.651 33.441 31.823 -0.055 0.000 0.995 21 V HN 0.803 nan 8.190 nan 0.000 0.424 22 G N 4.779 113.527 108.800 -0.087 0.000 2.563 22 G HA2 0.555 4.515 3.960 0.001 0.000 0.283 22 G HA3 0.555 4.515 3.960 0.001 0.000 0.283 22 G C -2.814 171.913 174.900 -0.288 0.000 1.309 22 G CA -1.583 43.422 45.100 -0.157 0.000 1.022 22 G HN 0.544 nan 8.290 nan 0.000 0.501 23 P HA 0.133 nan 4.420 nan 0.000 0.267 23 P C -0.884 175.996 177.300 -0.700 0.000 1.205 23 P CA 0.475 62.974 63.100 -1.001 0.000 0.765 23 P CB -0.115 30.834 31.700 -1.252 0.000 0.828 24 Y N -0.796 119.371 120.300 -0.221 0.000 4.409 24 Y HA -0.250 4.300 4.550 0.001 0.000 0.228 24 Y C 0.596 176.444 175.900 -0.086 0.000 1.108 24 Y CA -0.026 58.002 58.100 -0.120 0.000 1.955 24 Y CB -2.519 35.896 38.460 -0.075 0.000 1.615 24 Y HN 0.224 nan 8.280 nan 0.000 0.665 25 S N 0.635 116.310 115.700 -0.042 0.000 2.601 25 S HA 0.676 5.146 4.470 0.001 0.000 0.271 25 S C 0.228 174.821 174.600 -0.011 0.000 1.305 25 S CA -0.433 57.749 58.200 -0.029 0.000 1.022 25 S CB 1.043 64.194 63.200 -0.082 0.000 0.940 25 S HN 0.261 nan 8.310 nan 0.000 0.525 26 I N 2.798 123.356 120.570 -0.020 0.000 2.418 26 I HA 0.451 4.622 4.170 0.001 0.000 0.287 26 I C -0.886 175.192 176.117 -0.065 0.000 1.008 26 I CA -0.227 61.058 61.300 -0.025 0.000 1.104 26 I CB 1.348 39.346 38.000 -0.003 0.000 1.264 26 I HN 0.407 nan 8.210 nan 0.000 0.438 27 I N 6.064 126.592 120.570 -0.069 0.000 2.410 27 I HA 0.323 4.493 4.170 0.001 0.000 0.286 27 I C 0.140 176.214 176.117 -0.072 0.000 1.009 27 I CA -0.490 60.755 61.300 -0.093 0.000 1.111 27 I CB 1.522 39.458 38.000 -0.106 0.000 1.262 27 I HN 0.603 nan 8.210 nan 0.000 0.443 28 E N 3.402 123.557 120.200 -0.075 0.000 2.622 28 E HA 0.405 4.755 4.350 0.001 0.000 0.255 28 E C 0.505 177.071 176.600 -0.057 0.000 1.313 28 E CA -0.587 55.778 56.400 -0.058 0.000 1.011 28 E CB 0.743 30.410 29.700 -0.055 0.000 1.173 28 E HN 0.683 nan 8.360 nan 0.000 0.601 29 G N -0.462 108.311 108.800 -0.045 0.000 2.621 29 G HA2 0.081 4.042 3.960 0.001 0.000 0.271 29 G HA3 0.081 4.042 3.960 0.001 0.000 0.271 29 G C -0.399 174.475 174.900 -0.042 0.000 1.236 29 G CA -0.436 44.639 45.100 -0.041 0.000 0.958 29 G HN 0.765 nan 8.290 nan 0.000 0.512 30 N N -2.440 116.238 118.700 -0.037 0.000 2.725 30 N HA -0.160 4.581 4.740 0.001 0.000 0.251 30 N C -0.765 174.718 175.510 -0.045 0.000 1.031 30 N CA 0.552 53.581 53.050 -0.035 0.000 0.720 30 N CB -0.735 37.736 38.487 -0.027 0.000 0.930 30 N HN 0.339 nan 8.380 nan 0.000 0.543 31 V N 0.333 120.215 119.914 -0.054 0.000 2.588 31 V HA 0.674 4.794 4.120 0.001 0.000 0.304 31 V C -0.128 175.928 176.094 -0.064 0.000 1.042 31 V CA -0.597 61.660 62.300 -0.071 0.000 0.877 31 V CB 2.097 33.863 31.823 -0.094 0.000 0.996 31 V HN 0.307 nan 8.190 nan 0.000 0.425 32 S N 5.407 121.069 115.700 -0.063 0.000 2.532 32 S HA 0.848 5.319 4.470 0.001 0.000 0.299 32 S C -1.051 173.512 174.600 -0.061 0.000 1.105 32 S CA -0.636 57.533 58.200 -0.052 0.000 1.018 32 S CB 1.487 64.666 63.200 -0.035 0.000 1.021 32 S HN 0.509 nan 8.310 nan 0.000 0.483 33 I N 2.526 123.062 120.570 -0.056 0.000 2.478 33 I HA 0.355 4.525 4.170 0.001 0.000 0.287 33 I C 0.064 176.157 176.117 -0.041 0.000 1.042 33 I CA -0.525 60.740 61.300 -0.060 0.000 1.067 33 I CB 2.075 40.024 38.000 -0.086 0.000 1.233 33 I HN 0.644 nan 8.210 nan 0.000 0.431 34 Q N 3.309 123.067 119.800 -0.070 0.000 2.171 34 Q HA 0.279 4.619 4.340 0.001 0.000 0.217 34 Q C -0.083 175.767 176.000 -0.250 0.000 0.995 34 Q CA -0.777 54.950 55.803 -0.127 0.000 0.979 34 Q CB 1.171 29.816 28.738 -0.155 0.000 1.152 34 Q HN 0.533 nan 8.270 nan 0.000 0.525 35 E N -0.560 119.336 120.200 -0.505 0.000 2.502 35 E HA -0.015 4.335 4.350 0.001 0.000 0.261 35 E C 0.295 176.427 176.600 -0.781 0.000 0.974 35 E CA 0.991 56.905 56.400 -0.810 0.000 0.936 35 E CB -0.075 28.916 29.700 -1.183 0.000 0.926 35 E HN 0.754 nan 8.360 nan 0.000 0.459 36 G N 3.232 111.759 108.800 -0.454 0.000 2.179 36 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 36 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 36 G C 0.325 175.180 174.900 -0.075 0.000 0.977 36 G CA 0.389 45.320 45.100 -0.281 0.000 0.641 36 G HN 0.622 nan 8.290 nan 0.000 0.533 37 T N 0.995 115.489 114.554 -0.101 0.000 2.851 37 T HA 0.560 4.911 4.350 0.001 0.000 0.298 37 T C 0.542 175.296 174.700 0.090 0.000 0.977 37 T CA 0.279 62.404 62.100 0.042 0.000 1.126 37 T CB 0.977 69.888 68.868 0.073 0.000 0.916 37 T HN 0.319 nan 8.240 nan 0.000 0.529 38 I N 4.244 124.898 120.570 0.139 0.000 2.378 38 I HA 0.461 4.631 4.170 0.001 0.000 0.291 38 I C -0.297 175.918 176.117 0.163 0.000 0.992 38 I CA -0.633 60.729 61.300 0.104 0.000 1.154 38 I CB 1.533 39.569 38.000 0.058 0.000 1.315 38 I HN 0.445 nan 8.210 nan 0.000 0.448 39 I N 6.123 126.744 120.570 0.085 0.000 2.362 39 I HA 0.317 4.487 4.170 0.001 0.000 0.289 39 I C 0.263 176.374 176.117 -0.010 0.000 0.994 39 I CA -0.440 60.897 61.300 0.063 0.000 1.158 39 I CB 1.363 39.330 38.000 -0.054 0.000 1.315 39 I HN 0.622 nan 8.210 nan 0.000 0.451 40 E N 3.449 123.638 120.200 -0.019 0.000 2.849 40 E HA 0.407 4.757 4.350 0.001 0.000 0.257 40 E C 0.385 176.928 176.600 -0.094 0.000 1.306 40 E CA -0.787 55.569 56.400 -0.074 0.000 1.058 40 E CB 0.615 30.261 29.700 -0.091 0.000 1.249 40 E HN 0.687 nan 8.360 nan 0.000 0.638 41 G N -1.013 107.703 108.800 -0.140 0.000 2.594 41 G HA2 0.016 3.977 3.960 0.001 0.000 0.243 41 G HA3 0.016 3.977 3.960 0.001 0.000 0.243 41 G C -0.591 174.229 174.900 -0.133 0.000 1.229 41 G CA 0.105 45.057 45.100 -0.246 0.000 0.843 41 G HN 0.832 nan 8.290 nan 0.000 0.578 42 H N -2.550 116.545 119.070 0.041 0.000 2.921 42 H HA -0.195 4.361 4.556 0.001 0.000 0.281 42 H C 0.401 175.746 175.328 0.028 0.000 1.165 42 H CA 0.335 56.423 56.048 0.066 0.000 1.151 42 H CB -1.956 27.862 29.762 0.093 0.000 1.311 42 H HN 0.321 nan 8.280 nan 0.000 0.361 43 V N 0.586 120.532 119.914 0.052 0.000 2.607 43 V HA 0.189 4.310 4.120 0.001 0.000 0.289 43 V C 0.717 176.796 176.094 -0.026 0.000 1.053 43 V CA -0.221 62.082 62.300 0.005 0.000 0.996 43 V CB 1.788 33.587 31.823 -0.042 0.000 0.995 43 V HN 0.238 nan 8.190 nan 0.000 0.476 44 K N 4.271 124.644 120.400 -0.044 0.000 2.323 44 K HA 0.571 4.891 4.320 0.001 0.000 0.259 44 K C -1.349 175.160 176.600 -0.152 0.000 0.947 44 K CA -0.611 55.630 56.287 -0.077 0.000 0.819 44 K CB 1.114 33.590 32.500 -0.040 0.000 1.109 44 K HN 0.485 nan 8.250 nan 0.000 0.429 45 I N 4.967 125.428 120.570 -0.182 0.000 2.382 45 I HA 0.230 4.401 4.170 0.001 0.000 0.285 45 I C -0.123 175.898 176.117 -0.159 0.000 1.007 45 I CA -0.719 60.441 61.300 -0.234 0.000 1.142 45 I CB 0.669 38.482 38.000 -0.312 0.000 1.289 45 I HN 0.676 nan 8.210 nan 0.000 0.453 46 C N 4.218 123.433 119.300 -0.142 0.000 2.362 46 C HA 0.673 5.134 4.460 0.001 0.000 0.363 46 C C 1.230 176.165 174.990 -0.092 0.000 1.220 46 C CA -0.572 58.384 59.018 -0.103 0.000 2.379 46 C CB 1.291 28.974 27.740 -0.096 0.000 2.351 46 C HN 0.851 nan 8.230 nan 0.000 0.582 47 A N 1.126 123.907 122.820 -0.065 0.000 2.565 47 A HA 0.436 4.756 4.320 0.001 0.000 0.237 47 A C 1.349 178.907 177.584 -0.044 0.000 1.053 47 A CA 0.896 52.903 52.037 -0.050 0.000 0.755 47 A CB -0.790 18.191 19.000 -0.032 0.000 0.980 47 A HN 2.301 nan 8.150 nan 0.000 0.506 48 G N 1.467 110.242 108.800 -0.042 0.000 2.194 48 G HA2 -0.186 3.774 3.960 0.001 0.000 0.236 48 G HA3 -0.186 3.774 3.960 0.001 0.000 0.236 48 G C 0.397 175.267 174.900 -0.050 0.000 0.987 48 G CA 0.225 45.304 45.100 -0.034 0.000 0.635 48 G HN 1.292 nan 8.290 nan 0.000 0.520 49 S N 1.210 116.864 115.700 -0.076 0.000 2.481 49 S HA 0.467 4.938 4.470 0.001 0.000 0.276 49 S C 0.012 174.564 174.600 -0.079 0.000 1.247 49 S CA 0.054 58.197 58.200 -0.096 0.000 1.053 49 S CB 1.174 64.282 63.200 -0.153 0.000 0.925 49 S HN 0.447 nan 8.310 nan 0.000 0.491 50 E N 2.805 122.972 120.200 -0.055 0.000 2.183 50 E HA 0.350 4.700 4.350 0.001 0.000 0.250 50 E C -0.881 175.707 176.600 -0.021 0.000 0.901 50 E CA -0.155 56.223 56.400 -0.037 0.000 0.741 50 E CB 0.887 30.574 29.700 -0.021 0.000 1.182 50 E HN 0.507 nan 8.360 nan 0.000 0.425 51 I N 1.940 122.494 120.570 -0.028 0.000 2.412 51 I HA 0.345 4.515 4.170 0.001 0.000 0.296 51 I C 1.033 177.157 176.117 0.012 0.000 0.987 51 I CA -0.466 60.844 61.300 0.017 0.000 1.180 51 I CB 1.635 39.637 38.000 0.004 0.000 1.340 51 I HN 0.478 nan 8.210 nan 0.000 0.455 52 G N 5.037 113.857 108.800 0.034 0.000 2.582 52 G HA2 0.376 4.336 3.960 0.001 0.000 0.232 52 G HA3 0.376 4.336 3.960 0.001 0.000 0.232 52 G C -0.430 174.418 174.900 -0.088 0.000 1.458 52 G CA -0.611 44.477 45.100 -0.020 0.000 1.062 52 G HN 0.516 nan 8.290 nan 0.000 0.566 53 K N -0.764 119.532 120.400 -0.173 0.000 2.143 53 K HA 0.411 4.732 4.320 0.001 0.000 0.272 53 K C -0.778 175.597 176.600 -0.374 0.000 1.001 53 K CA -0.510 55.521 56.287 -0.426 0.000 0.915 53 K CB 1.062 33.223 32.500 -0.565 0.000 1.047 53 K HN 0.363 nan 8.250 nan 0.000 0.458 54 F N -0.068 119.755 119.950 -0.212 0.000 3.074 54 F HA -0.295 4.233 4.527 0.001 0.000 0.287 54 F C 0.014 175.732 175.800 -0.137 0.000 0.932 54 F CA 0.020 57.880 58.000 -0.234 0.000 0.995 54 F CB -1.608 37.081 39.000 -0.519 0.000 0.966 54 F HN 0.585 nan 8.300 nan 0.000 0.721 55 N N 1.235 119.978 118.700 0.071 0.000 2.492 55 N HA 0.540 5.280 4.740 0.001 0.000 0.289 55 N C -0.144 175.390 175.510 0.039 0.000 1.133 55 N CA -0.680 52.404 53.050 0.056 0.000 0.961 55 N CB 1.778 40.325 38.487 0.100 0.000 1.186 55 N HN 0.332 nan 8.380 nan 0.000 0.493 56 R N 1.276 121.720 120.500 -0.093 0.000 2.534 56 R HA 0.401 4.741 4.340 0.001 0.000 0.301 56 R C -1.459 174.740 176.300 -0.168 0.000 0.961 56 R CA -0.491 55.586 56.100 -0.039 0.000 0.871 56 R CB 0.776 31.079 30.300 0.006 0.000 1.170 56 R HN 0.384 nan 8.270 nan 0.000 0.446 57 F N 3.935 123.951 119.950 0.110 0.000 2.382 57 F HA 0.367 4.895 4.527 0.001 0.000 0.361 57 F C 0.632 176.458 175.800 0.044 0.000 1.109 57 F CA -0.614 57.455 58.000 0.114 0.000 1.031 57 F CB 1.014 40.000 39.000 -0.023 0.000 1.234 57 F HN 0.337 nan 8.300 nan 0.000 0.445 58 H N 1.098 120.226 119.070 0.096 0.000 2.597 58 H HA 0.091 4.648 4.556 0.001 0.000 0.370 58 H C 0.123 175.434 175.328 -0.028 0.000 1.281 58 H CA -0.582 55.476 56.048 0.017 0.000 1.422 58 H CB 0.844 30.592 29.762 -0.023 0.000 1.524 58 H HN 0.538 nan 8.280 nan 0.000 0.607 59 Q N 0.207 120.028 119.800 0.034 0.000 2.308 59 Q HA -0.051 4.289 4.340 0.001 0.000 0.313 59 Q C 0.773 176.607 176.000 -0.278 0.000 1.075 59 Q CA 1.038 56.802 55.803 -0.065 0.000 0.995 59 Q CB -0.095 28.621 28.738 -0.036 0.000 1.107 59 Q HN 0.971 nan 8.270 nan 0.000 0.380 60 G N 2.135 110.857 108.800 -0.130 0.000 2.176 60 G HA2 -0.313 3.648 3.960 0.001 0.000 0.253 60 G HA3 -0.313 3.648 3.960 0.001 0.000 0.253 60 G C 0.190 175.091 174.900 0.002 0.000 0.979 60 G CA -0.022 45.003 45.100 -0.125 0.000 0.641 60 G HN 1.087 nan 8.290 nan 0.000 0.530 61 A N -0.144 122.680 122.820 0.006 0.000 2.540 61 A HA 0.586 4.906 4.320 0.001 0.000 0.239 61 A C 0.746 178.366 177.584 0.059 0.000 1.061 61 A CA 0.780 52.869 52.037 0.085 0.000 0.758 61 A CB 0.440 19.551 19.000 0.184 0.000 0.991 61 A HN 1.904 nan 8.150 nan 0.000 0.502 62 V N 1.552 121.500 119.914 0.056 0.000 2.487 62 V HA 0.739 4.859 4.120 0.001 0.000 0.298 62 V C -0.664 175.405 176.094 -0.042 0.000 1.028 62 V CA -0.814 61.488 62.300 0.003 0.000 0.860 62 V CB 1.325 33.165 31.823 0.027 0.000 0.991 62 V HN 0.592 nan 8.190 nan 0.000 0.427 63 I N 4.592 125.091 120.570 -0.120 0.000 2.447 63 I HA 0.698 4.868 4.170 0.001 0.000 0.287 63 I C 1.010 177.031 176.117 -0.160 0.000 1.023 63 I CA 0.368 61.563 61.300 -0.175 0.000 1.083 63 I CB 0.913 38.731 38.000 -0.303 0.000 1.245 63 I HN 1.109 nan 8.210 nan 0.000 0.434 64 G N 4.878 113.598 108.800 -0.133 0.000 2.176 64 G HA2 -0.162 3.798 3.960 0.001 0.000 0.252 64 G HA3 -0.162 3.798 3.960 0.001 0.000 0.252 64 G C 0.167 174.977 174.900 -0.150 0.000 1.024 64 G CA 0.254 45.278 45.100 -0.126 0.000 0.755 64 G HN 0.779 nan 8.290 nan 0.000 0.507 65 V N -2.384 117.405 119.914 -0.209 0.000 3.319 65 V HA 0.680 4.800 4.120 0.001 0.000 0.303 65 V C 1.438 177.311 176.094 -0.368 0.000 1.094 65 V CA -1.045 61.089 62.300 -0.277 0.000 1.106 65 V CB 0.667 32.304 31.823 -0.309 0.000 1.099 65 V HN 0.287 nan 8.190 nan 0.000 0.476 66 M N 2.029 121.468 119.600 -0.268 0.000 2.251 66 M HA 0.229 4.709 4.480 0.001 0.000 0.343 66 M C -2.104 174.038 176.300 -0.263 0.000 1.245 66 M CA -1.283 53.912 55.300 -0.175 0.000 1.061 66 M CB -0.704 31.886 32.600 -0.018 0.000 1.723 66 M HN 0.532 nan 8.290 nan 0.000 0.449 67 P HA -0.036 nan 4.420 nan 0.000 0.264 67 P C -0.667 176.656 177.300 0.039 0.000 1.183 67 P CA 0.369 63.381 63.100 -0.146 0.000 0.763 67 P CB 0.225 31.473 31.700 -0.753 0.000 0.807 68 Q N 2.315 122.269 119.800 0.257 0.000 2.837 68 Q HA 0.191 4.531 4.340 0.001 0.000 0.235 68 Q C -0.525 175.531 176.000 0.094 0.000 1.348 68 Q CA 0.376 56.281 55.803 0.171 0.000 0.990 68 Q CB -0.200 28.650 28.738 0.186 0.000 1.570 68 Q HN 0.306 nan 8.270 nan 0.000 0.575 69 D N 1.342 121.759 120.400 0.027 0.000 2.591 69 D HA 0.080 4.721 4.640 0.001 0.000 0.222 69 D C 0.222 176.560 176.300 0.062 0.000 1.360 69 D CA -0.395 53.599 54.000 -0.011 0.000 0.967 69 D CB 0.894 41.534 40.800 -0.266 0.000 1.456 69 D HN 0.284 nan 8.370 nan 0.000 0.588 70 L N 2.188 123.448 121.223 0.062 0.000 2.131 70 L HA 0.105 4.445 4.340 0.001 0.000 0.210 70 L C 2.084 178.991 176.870 0.062 0.000 1.092 70 L CA 1.416 56.291 54.840 0.059 0.000 0.759 70 L CB 0.024 42.110 42.059 0.045 0.000 0.903 70 L HN 0.512 nan 8.230 nan 0.000 0.435 71 G N -1.110 107.734 108.800 0.072 0.000 3.371 71 G HA2 -0.016 3.944 3.960 0.001 0.000 0.248 71 G HA3 -0.016 3.944 3.960 0.001 0.000 0.248 71 G C 0.039 174.994 174.900 0.092 0.000 1.161 71 G CA -0.383 44.755 45.100 0.064 0.000 0.796 71 G HN 0.077 nan 8.290 nan 0.000 0.539 72 F N 1.949 121.872 119.950 -0.046 0.000 2.438 72 F HA 0.420 4.947 4.527 0.000 0.000 0.356 72 F C 0.138 175.914 175.800 -0.040 0.000 1.099 72 F CA -2.134 55.831 58.000 -0.058 0.000 1.185 72 F CB 0.840 39.781 39.000 -0.100 0.000 1.115 72 F HN -0.029 nan 8.300 nan 0.000 0.526 73 N N 5.436 123.651 118.700 -0.807 0.000 2.405 73 N HA 0.012 4.752 4.740 0.001 0.000 0.260 73 N C 0.279 175.086 175.510 -1.170 0.000 1.152 73 N CA 0.300 52.912 53.050 -0.730 0.000 0.948 73 N CB 0.668 38.904 38.487 -0.418 0.000 1.111 73 N HN 0.791 nan 8.380 nan 0.000 0.485 74 Q N 1.677 121.091 119.800 -0.642 0.000 2.482 74 Q HA 0.029 4.369 4.340 0.001 0.000 0.209 74 Q C 0.375 176.250 176.000 -0.209 0.000 0.961 74 Q CA 0.478 56.062 55.803 -0.365 0.000 0.945 74 Q CB 0.423 29.096 28.738 -0.108 0.000 1.012 74 Q HN 0.600 nan 8.270 nan 0.000 0.515 75 Q N -0.130 119.527 119.800 -0.239 0.000 2.356 75 Q HA 0.151 4.491 4.340 0.001 0.000 0.205 75 Q C 0.247 176.180 176.000 -0.111 0.000 0.901 75 Q CA 0.223 55.946 55.803 -0.134 0.000 0.938 75 Q CB 0.569 29.239 28.738 -0.113 0.000 1.081 75 Q HN 0.390 nan 8.270 nan 0.000 0.517 76 L N 1.881 123.006 121.223 -0.164 0.000 2.410 76 L HA 0.092 4.432 4.340 0.001 0.000 0.273 76 L C 0.251 177.144 176.870 0.040 0.000 1.144 76 L CA -0.623 54.182 54.840 -0.059 0.000 0.863 76 L CB 0.234 42.260 42.059 -0.055 0.000 1.140 76 L HN 0.011 nan 8.230 nan 0.000 0.463 77 L N 5.077 126.319 121.223 0.031 0.000 2.404 77 L HA 0.183 4.523 4.340 0.001 0.000 0.277 77 L C 0.584 177.491 176.870 0.061 0.000 1.184 77 L CA 0.259 55.123 54.840 0.039 0.000 1.013 77 L CB -0.016 42.051 42.059 0.014 0.000 1.318 77 L HN 0.698 nan 8.230 nan 0.000 0.435 78 T N 1.156 115.770 114.554 0.098 0.000 2.944 78 T HA 0.648 4.998 4.350 0.001 0.000 0.284 78 T C -0.063 174.654 174.700 0.028 0.000 1.010 78 T CA -1.031 61.118 62.100 0.082 0.000 1.025 78 T CB 1.666 70.611 68.868 0.129 0.000 1.079 78 T HN 0.266 nan 8.240 nan 0.000 0.516 79 K N 1.214 121.619 120.400 0.007 0.000 2.221 79 K HA 0.605 4.926 4.320 0.001 0.000 0.243 79 K C -0.641 175.940 176.600 -0.032 0.000 0.968 79 K CA -0.785 55.494 56.287 -0.013 0.000 0.846 79 K CB 1.887 34.384 32.500 -0.006 0.000 1.141 79 K HN 0.773 nan 8.250 nan 0.000 0.434 80 T N 0.743 115.271 114.554 -0.043 0.000 2.833 80 T HA 0.313 4.664 4.350 0.001 0.000 0.297 80 T C -0.373 174.306 174.700 -0.034 0.000 1.015 80 T CA -0.635 61.435 62.100 -0.051 0.000 0.963 80 T CB 0.952 69.772 68.868 -0.079 0.000 0.955 80 T HN 0.127 nan 8.240 nan 0.000 0.449 81 V N 5.414 125.320 119.914 -0.013 0.000 2.370 81 V HA 0.525 4.645 4.120 0.001 0.000 0.279 81 V C -0.121 175.995 176.094 0.038 0.000 1.029 81 V CA -0.641 61.663 62.300 0.008 0.000 0.870 81 V CB 0.946 32.776 31.823 0.013 0.000 0.984 81 V HN 0.808 nan 8.190 nan 0.000 0.451 82 I N 3.773 124.378 120.570 0.058 0.000 2.466 82 I HA 0.548 4.718 4.170 0.001 0.000 0.289 82 I C 1.005 177.190 176.117 0.114 0.000 1.026 82 I CA -0.229 61.146 61.300 0.125 0.000 1.078 82 I CB 2.061 40.166 38.000 0.176 0.000 1.249 82 I HN 0.709 nan 8.210 nan 0.000 0.429 83 G N 4.542 113.413 108.800 0.118 0.000 2.679 83 G HA2 0.157 4.117 3.960 0.001 0.000 0.202 83 G HA3 0.157 4.117 3.960 0.001 0.000 0.202 83 G C -0.521 174.431 174.900 0.086 0.000 1.566 83 G CA -0.095 45.056 45.100 0.086 0.000 1.074 83 G HN 0.502 nan 8.290 nan 0.000 0.564 84 D N -1.232 119.217 120.400 0.082 0.000 2.228 84 D HA 0.423 5.063 4.640 0.001 0.000 0.247 84 D C -0.262 176.117 176.300 0.132 0.000 0.995 84 D CA -0.340 53.697 54.000 0.062 0.000 0.903 84 D CB 0.970 41.827 40.800 0.095 0.000 1.205 84 D HN 0.562 nan 8.370 nan 0.000 0.459 85 H N -0.593 118.559 119.070 0.136 0.000 2.741 85 H HA -0.161 4.395 4.556 0.001 0.000 0.305 85 H C -0.225 175.104 175.328 0.002 0.000 1.169 85 H CA 0.474 56.577 56.048 0.092 0.000 1.144 85 H CB -1.142 28.658 29.762 0.063 0.000 1.397 85 H HN 0.220 nan 8.280 nan 0.000 0.409 86 N N 0.503 119.236 118.700 0.055 0.000 2.508 86 N HA 0.493 5.234 4.740 0.001 0.000 0.285 86 N C 0.137 175.496 175.510 -0.251 0.000 1.144 86 N CA -0.322 52.657 53.050 -0.117 0.000 0.978 86 N CB 1.704 40.138 38.487 -0.088 0.000 1.180 86 N HN 0.168 nan 8.380 nan 0.000 0.484 87 I N 1.682 121.953 120.570 -0.499 0.000 2.418 87 I HA 0.307 4.477 4.170 0.001 0.000 0.287 87 I C -1.081 174.601 176.117 -0.727 0.000 1.008 87 I CA -0.549 60.431 61.300 -0.534 0.000 1.104 87 I CB 0.916 38.537 38.000 -0.632 0.000 1.264 87 I HN 0.275 nan 8.210 nan 0.000 0.438 88 F N 5.794 125.555 119.950 -0.315 0.000 2.347 88 F HA 0.510 5.037 4.527 0.001 0.000 0.366 88 F C 0.673 176.384 175.800 -0.150 0.000 1.107 88 F CA -0.787 57.098 58.000 -0.193 0.000 1.058 88 F CB 0.623 39.483 39.000 -0.235 0.000 1.236 88 F HN 0.308 nan 8.300 nan 0.000 0.456 89 R N 0.836 121.256 120.500 -0.133 0.000 2.668 89 R HA 0.228 4.569 4.340 0.001 0.000 0.268 89 R C -0.084 176.181 176.300 -0.058 0.000 1.232 89 R CA -0.829 55.120 56.100 -0.252 0.000 1.166 89 R CB 0.328 30.454 30.300 -0.289 0.000 1.179 89 R HN 0.504 nan 8.270 nan 0.000 0.606 90 E N 0.700 120.849 120.200 -0.085 0.000 2.558 90 E HA -0.084 4.266 4.350 0.001 0.000 0.255 90 E C -0.460 176.076 176.600 -0.106 0.000 0.968 90 E CA 0.823 57.120 56.400 -0.171 0.000 0.939 90 E CB -0.348 29.268 29.700 -0.140 0.000 0.921 90 E HN 0.403 nan 8.360 nan 0.000 0.477 91 Y N -0.310 120.039 120.300 0.082 0.000 3.978 91 Y HA -0.339 4.212 4.550 0.001 0.000 0.219 91 Y C 0.572 176.497 175.900 0.043 0.000 1.153 91 Y CA 0.432 58.566 58.100 0.057 0.000 1.718 91 Y CB -2.234 36.251 38.460 0.041 0.000 1.541 91 Y HN 0.447 nan 8.280 nan 0.000 0.640 92 S N 0.289 116.066 115.700 0.128 0.000 2.585 92 S HA 0.426 4.897 4.470 0.001 0.000 0.273 92 S C -0.007 174.676 174.600 0.139 0.000 1.339 92 S CA -0.444 57.829 58.200 0.122 0.000 1.028 92 S CB 1.878 65.155 63.200 0.128 0.000 0.906 92 S HN 0.394 nan 8.310 nan 0.000 0.528 93 N N 1.512 120.300 118.700 0.145 0.000 2.549 93 N HA 0.331 5.071 4.740 0.001 0.000 0.281 93 N C -1.736 173.901 175.510 0.212 0.000 1.084 93 N CA -0.611 52.560 53.050 0.202 0.000 0.862 93 N CB 0.727 39.367 38.487 0.254 0.000 1.333 93 N HN 0.616 nan 8.380 nan 0.000 0.523 94 I N 3.462 124.102 120.570 0.118 0.000 2.389 94 I HA 0.295 4.465 4.170 0.001 0.000 0.288 94 I C 0.465 176.658 176.117 0.127 0.000 0.999 94 I CA -0.464 60.847 61.300 0.019 0.000 1.129 94 I CB 0.854 38.776 38.000 -0.131 0.000 1.288 94 I HN 0.412 nan 8.210 nan 0.000 0.444 95 H N 4.900 123.908 119.070 -0.104 0.000 2.482 95 H HA 0.316 4.873 4.556 0.001 0.000 0.344 95 H C 0.148 175.402 175.328 -0.123 0.000 1.151 95 H CA -0.841 55.157 56.048 -0.082 0.000 1.300 95 H CB 2.415 32.158 29.762 -0.031 0.000 1.494 95 H HN 0.499 nan 8.280 nan 0.000 0.542 96 K N 1.069 121.439 120.400 -0.050 0.000 2.117 96 K HA 0.364 4.684 4.320 0.001 0.000 0.240 96 K C 0.483 177.007 176.600 -0.127 0.000 1.031 96 K CA -0.725 55.507 56.287 -0.091 0.000 0.909 96 K CB 0.506 32.947 32.500 -0.097 0.000 1.097 96 K HN 0.560 nan 8.250 nan 0.000 0.492 97 G N -0.650 108.081 108.800 -0.115 0.000 2.616 97 G HA2 0.167 4.127 3.960 0.001 0.000 0.268 97 G HA3 0.167 4.127 3.960 0.001 0.000 0.268 97 G C 0.641 175.413 174.900 -0.215 0.000 1.213 97 G CA -0.156 44.873 45.100 -0.119 0.000 0.926 97 G HN 0.757 nan 8.290 nan 0.000 0.523 98 T N -2.793 111.680 114.554 -0.135 0.000 3.014 98 T HA 0.293 4.643 4.350 0.001 0.000 0.250 98 T C 0.727 175.575 174.700 0.246 0.000 1.060 98 T CA 0.331 62.376 62.100 -0.091 0.000 1.040 98 T CB 0.167 68.974 68.868 -0.102 0.000 0.971 98 T HN 0.393 nan 8.240 nan 0.000 0.497 99 K N 0.737 121.231 120.400 0.156 0.000 2.395 99 K HA 0.452 4.772 4.320 0.001 0.000 0.247 99 K C 0.090 176.756 176.600 0.109 0.000 0.973 99 K CA -0.725 55.652 56.287 0.150 0.000 0.828 99 K CB 2.338 34.913 32.500 0.125 0.000 1.272 99 K HN -0.076 nan 8.250 nan 0.000 0.439 100 E N 0.852 121.105 120.200 0.089 0.000 2.204 100 E HA -0.187 4.163 4.350 0.001 0.000 0.195 100 E C 0.174 176.805 176.600 0.052 0.000 0.990 100 E CA 1.571 58.009 56.400 0.063 0.000 0.821 100 E CB 0.061 29.789 29.700 0.047 0.000 0.750 100 E HN 0.521 nan 8.360 nan 0.000 0.477 101 D N -0.975 119.459 120.400 0.057 0.000 2.342 101 D HA 0.017 4.657 4.640 0.001 0.000 0.221 101 D C 0.025 176.361 176.300 0.059 0.000 1.101 101 D CA -0.032 54.000 54.000 0.053 0.000 0.837 101 D CB 0.723 41.555 40.800 0.053 0.000 0.938 101 D HN -0.149 nan 8.370 nan 0.000 0.508 102 S N 1.186 116.924 115.700 0.062 0.000 2.216 102 S HA 0.326 4.797 4.470 0.001 0.000 0.156 102 S C -2.802 171.814 174.600 0.028 0.000 1.665 102 S CA -1.196 57.041 58.200 0.062 0.000 1.262 102 S CB 0.462 63.721 63.200 0.098 0.000 1.207 102 S HN -0.051 nan 8.310 nan 0.000 0.427 103 P HA 0.286 nan 4.420 nan 0.000 0.276 103 P C -0.472 176.804 177.300 -0.040 0.000 1.261 103 P CA -0.252 62.841 63.100 -0.011 0.000 0.800 103 P CB 0.445 32.144 31.700 -0.002 0.000 1.066 104 T N 0.405 114.924 114.554 -0.059 0.000 2.832 104 T HA 0.334 4.685 4.350 0.001 0.000 0.296 104 T C -0.058 174.618 174.700 -0.041 0.000 0.968 104 T CA -0.101 61.953 62.100 -0.077 0.000 1.107 104 T CB 0.061 68.873 68.868 -0.093 0.000 0.916 104 T HN 0.094 nan 8.240 nan 0.000 0.517 105 V N 5.174 125.069 119.914 -0.031 0.000 2.531 105 V HA 0.552 4.672 4.120 0.001 0.000 0.301 105 V C -0.320 175.790 176.094 0.027 0.000 1.034 105 V CA -0.826 61.476 62.300 0.004 0.000 0.865 105 V CB 1.590 33.420 31.823 0.012 0.000 0.995 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 I N 3.060 123.669 120.570 0.066 0.000 2.498 106 I HA 0.643 4.814 4.170 0.001 0.000 0.290 106 I C 1.033 177.212 176.117 0.104 0.000 1.032 106 I CA -0.172 61.200 61.300 0.121 0.000 1.073 106 I CB 2.147 40.279 38.000 0.219 0.000 1.251 106 I HN 0.723 nan 8.210 nan 0.000 0.426 107 G N 5.027 113.871 108.800 0.073 0.000 3.152 107 G HA2 0.210 4.170 3.960 0.001 0.000 0.157 107 G HA3 0.210 4.170 3.960 0.001 0.000 0.157 107 G C -0.080 174.851 174.900 0.051 0.000 1.786 107 G CA -0.208 44.920 45.100 0.047 0.000 1.055 107 G HN 0.562 nan 8.290 nan 0.000 0.528 108 N N -0.408 118.298 118.700 0.011 0.000 2.362 108 N HA 0.348 5.088 4.740 0.001 0.000 0.299 108 N C -0.549 174.931 175.510 -0.051 0.000 1.170 108 N CA -0.650 52.412 53.050 0.021 0.000 0.825 108 N CB 1.817 40.334 38.487 0.050 0.000 1.299 108 N HN 0.461 nan 8.380 nan 0.000 0.502 109 K N -0.494 119.896 120.400 -0.016 0.000 3.069 109 K HA -0.170 4.150 4.320 0.001 0.000 0.267 109 K C -0.664 175.823 176.600 -0.188 0.000 1.082 109 K CA 0.592 56.832 56.287 -0.078 0.000 0.782 109 K CB -1.142 31.290 32.500 -0.113 0.000 1.230 109 K HN 0.540 nan 8.250 nan 0.000 0.488 110 N N 0.336 118.896 118.700 -0.235 0.000 2.509 110 N HA 0.240 4.980 4.740 0.001 0.000 0.287 110 N C -0.990 174.171 175.510 -0.582 0.000 1.121 110 N CA -0.214 52.560 53.050 -0.459 0.000 0.977 110 N CB 0.857 39.024 38.487 -0.533 0.000 1.167 110 N HN 0.076 nan 8.380 nan 0.000 0.476 111 Y N 1.430 121.216 120.300 -0.857 0.000 2.326 111 Y HA 0.388 4.938 4.550 0.001 0.000 0.329 111 Y C -1.375 174.010 175.900 -0.858 0.000 0.973 111 Y CA -0.895 56.805 58.100 -0.668 0.000 1.162 111 Y CB 0.522 38.744 38.460 -0.396 0.000 1.147 111 Y HN 0.345 nan 8.280 nan 0.000 0.456 112 F N 6.502 126.154 119.950 -0.497 0.000 2.375 112 F HA 0.465 4.992 4.527 0.001 0.000 0.361 112 F C 0.204 175.847 175.800 -0.262 0.000 1.117 112 F CA -0.631 57.173 58.000 -0.326 0.000 1.037 112 F CB 0.930 39.716 39.000 -0.356 0.000 1.192 112 F HN 0.332 nan 8.300 nan 0.000 0.452 113 M N 1.544 121.157 119.600 0.020 0.000 2.103 113 M HA 0.304 4.785 4.480 0.001 0.000 0.291 113 M C 1.098 177.312 176.300 -0.144 0.000 1.216 113 M CA -0.241 55.066 55.300 0.011 0.000 1.132 113 M CB 0.437 33.091 32.600 0.089 0.000 1.396 113 M HN 0.760 nan 8.290 nan 0.000 0.479 114 G N 1.085 109.729 108.800 -0.259 0.000 2.224 114 G HA2 -0.110 3.850 3.960 0.001 0.000 0.239 114 G HA3 -0.110 3.850 3.960 0.001 0.000 0.239 114 G C 0.493 175.023 174.900 -0.616 0.000 1.240 114 G CA -0.200 44.654 45.100 -0.408 0.000 0.896 114 G HN 0.976 nan 8.290 nan 0.000 0.496 115 N N -1.079 117.517 118.700 -0.173 0.000 2.778 115 N HA -0.226 4.514 4.740 0.001 0.000 0.249 115 N C 0.936 176.424 175.510 -0.037 0.000 1.069 115 N CA 1.251 54.267 53.050 -0.056 0.000 0.831 115 N CB -1.159 37.307 38.487 -0.034 0.000 1.142 115 N HN 0.962 nan 8.380 nan 0.000 0.573 116 S N -0.180 115.498 115.700 -0.037 0.000 2.603 116 S HA 0.366 4.836 4.470 0.001 0.000 0.268 116 S C -0.221 174.447 174.600 0.113 0.000 1.317 116 S CA -0.306 57.917 58.200 0.038 0.000 1.012 116 S CB 2.240 65.473 63.200 0.055 0.000 0.926 116 S HN 0.396 nan 8.310 nan 0.000 0.539 117 H N -0.099 118.961 119.070 -0.017 0.000 2.667 117 H HA 0.619 5.175 4.556 0.001 0.000 0.353 117 H C -1.673 173.600 175.328 -0.091 0.000 1.072 117 H CA -0.795 55.216 56.048 -0.062 0.000 1.214 117 H CB 1.473 31.178 29.762 -0.094 0.000 1.600 117 H HN 0.518 nan 8.280 nan 0.000 0.527 118 V N 5.435 124.968 119.914 -0.636 0.000 2.350 118 V HA 0.475 4.595 4.120 0.001 0.000 0.285 118 V C 1.020 176.585 176.094 -0.882 0.000 1.014 118 V CA -0.204 61.727 62.300 -0.615 0.000 0.831 118 V CB 1.219 32.849 31.823 -0.322 0.000 1.000 118 V HN 1.032 nan 8.190 nan 0.000 0.433 119 G N 2.775 111.033 108.800 -0.903 0.000 2.634 119 G HA2 0.302 4.263 3.960 0.001 0.000 0.255 119 G HA3 0.302 4.263 3.960 0.001 0.000 0.255 119 G C -0.043 174.582 174.900 -0.459 0.000 1.205 119 G CA -0.395 44.294 45.100 -0.684 0.000 0.884 119 G HN 1.090 nan 8.290 nan 0.000 0.549 120 H N -1.309 117.594 119.070 -0.278 0.000 3.064 120 H HA 0.160 4.717 4.556 0.001 0.000 0.329 120 H C 0.192 175.260 175.328 -0.434 0.000 1.020 120 H CA 0.235 56.113 56.048 -0.284 0.000 1.402 120 H CB 0.348 29.941 29.762 -0.282 0.000 1.379 120 H HN 0.548 nan 8.280 nan 0.000 0.594 121 D N -0.026 120.195 120.400 -0.298 0.000 3.076 121 D HA -0.222 4.418 4.640 0.001 0.000 0.218 121 D C -0.430 175.644 176.300 -0.377 0.000 1.156 121 D CA 0.843 54.616 54.000 -0.377 0.000 0.921 121 D CB -1.786 38.597 40.800 -0.696 0.000 1.113 121 D HN 0.563 nan 8.370 nan 0.000 0.418 122 C N 1.029 120.130 119.300 -0.332 0.000 2.689 122 C HA 0.339 4.800 4.460 0.001 0.000 0.409 122 C C 1.013 175.910 174.990 -0.154 0.000 1.293 122 C CA -0.384 58.478 59.018 -0.259 0.000 2.136 122 C CB 0.311 27.902 27.740 -0.248 0.000 2.719 122 C HN 0.206 nan 8.230 nan 0.000 0.644 123 I N 3.707 124.202 120.570 -0.126 0.000 2.439 123 I HA 0.430 4.600 4.170 0.001 0.000 0.285 123 I C -0.614 175.480 176.117 -0.038 0.000 1.021 123 I CA -0.205 61.060 61.300 -0.059 0.000 1.091 123 I CB 1.191 39.171 38.000 -0.033 0.000 1.242 123 I HN 0.388 nan 8.210 nan 0.000 0.439 124 L N 4.817 126.040 121.223 -0.001 0.000 2.365 124 L HA 0.706 5.046 4.340 0.001 0.000 0.273 124 L C 0.886 177.766 176.870 0.016 0.000 1.000 124 L CA -0.029 54.820 54.840 0.014 0.000 0.819 124 L CB 1.984 44.079 42.059 0.060 0.000 1.284 124 L HN 0.680 nan 8.230 nan 0.000 0.418 125 G N 1.370 110.168 108.800 -0.005 0.000 3.229 125 G HA2 0.190 4.150 3.960 0.001 0.000 0.165 125 G HA3 0.190 4.150 3.960 0.001 0.000 0.165 125 G C -0.197 174.663 174.900 -0.066 0.000 1.753 125 G CA -0.264 44.825 45.100 -0.018 0.000 1.054 125 G HN 0.527 nan 8.290 nan 0.000 0.544 126 N N 0.525 119.146 118.700 -0.132 0.000 2.335 126 N HA 0.267 5.007 4.740 0.001 0.000 0.304 126 N C -0.352 174.899 175.510 -0.431 0.000 1.135 126 N CA -0.624 52.294 53.050 -0.220 0.000 0.817 126 N CB 1.528 39.904 38.487 -0.186 0.000 1.294 126 N HN 0.506 nan 8.380 nan 0.000 0.497 127 N N 0.062 118.472 118.700 -0.483 0.000 2.782 127 N HA -0.162 4.578 4.740 0.001 0.000 0.251 127 N C -0.958 174.236 175.510 -0.527 0.000 1.101 127 N CA 0.567 53.202 53.050 -0.692 0.000 0.764 127 N CB -0.875 36.649 38.487 -1.605 0.000 1.122 127 N HN 0.589 nan 8.380 nan 0.000 0.561 128 N N 0.834 119.293 118.700 -0.401 0.000 2.515 128 N HA 0.465 5.205 4.740 0.001 0.000 0.279 128 N C 0.226 175.491 175.510 -0.407 0.000 1.164 128 N CA 0.060 52.911 53.050 -0.332 0.000 0.982 128 N CB 1.298 39.617 38.487 -0.279 0.000 1.170 128 N HN 0.160 nan 8.380 nan 0.000 0.474 129 I N 1.689 122.025 120.570 -0.390 0.000 2.436 129 I HA 0.209 4.379 4.170 0.001 0.000 0.289 129 I C -0.806 174.977 176.117 -0.556 0.000 1.010 129 I CA -0.780 60.218 61.300 -0.503 0.000 1.098 129 I CB 1.885 39.560 38.000 -0.543 0.000 1.266 129 I HN 0.143 nan 8.210 nan 0.000 0.434 130 L N 6.990 127.939 121.223 -0.456 0.000 2.301 130 L HA 0.459 4.800 4.340 0.001 0.000 0.278 130 L C 0.194 176.943 176.870 -0.203 0.000 1.022 130 L CA 0.202 54.875 54.840 -0.279 0.000 0.854 130 L CB 1.040 43.045 42.059 -0.092 0.000 1.226 130 L HN 0.551 nan 8.230 nan 0.000 0.429 131 T N 2.271 116.681 114.554 -0.240 0.000 2.766 131 T HA 0.092 4.443 4.350 0.001 0.000 0.295 131 T C -0.164 174.545 174.700 0.016 0.000 1.024 131 T CA -0.127 61.905 62.100 -0.113 0.000 1.018 131 T CB 0.105 68.913 68.868 -0.100 0.000 1.002 131 T HN 0.529 nan 8.240 nan 0.000 0.532 132 H N -0.018 119.058 119.070 0.010 0.000 3.192 132 H HA 0.249 4.806 4.556 0.001 0.000 0.295 132 H C 1.565 176.916 175.328 0.039 0.000 0.943 132 H CA 1.750 57.822 56.048 0.039 0.000 1.416 132 H CB -0.365 29.424 29.762 0.045 0.000 1.434 132 H HN 0.921 nan 8.280 nan 0.000 0.565 133 G N 2.470 111.268 108.800 -0.003 0.000 2.168 133 G HA2 -0.296 3.665 3.960 0.001 0.000 0.263 133 G HA3 -0.296 3.665 3.960 0.001 0.000 0.263 133 G C 0.402 175.334 174.900 0.053 0.000 0.977 133 G CA 0.252 45.390 45.100 0.064 0.000 0.659 133 G HN 0.929 nan 8.290 nan 0.000 0.533 134 A N -0.417 122.426 122.820 0.038 0.000 2.425 134 A HA 0.716 5.036 4.320 0.001 0.000 0.249 134 A C 0.612 178.220 177.584 0.040 0.000 1.084 134 A CA 0.415 52.470 52.037 0.031 0.000 0.781 134 A CB 0.929 19.932 19.000 0.005 0.000 1.019 134 A HN 1.863 nan 8.150 nan 0.000 0.490 135 V N 1.260 121.197 119.914 0.037 0.000 2.444 135 V HA 0.679 4.799 4.120 0.001 0.000 0.294 135 V C -0.569 175.522 176.094 -0.006 0.000 1.022 135 V CA -0.705 61.629 62.300 0.057 0.000 0.850 135 V CB 0.900 32.774 31.823 0.085 0.000 0.992 135 V HN 0.653 nan 8.190 nan 0.000 0.426 136 L N 5.135 126.306 121.223 -0.086 0.000 2.272 136 L HA 0.810 5.150 4.340 0.001 0.000 0.289 136 L C 1.003 177.743 176.870 -0.216 0.000 1.032 136 L CA -0.417 54.334 54.840 -0.148 0.000 0.810 136 L CB 1.358 43.308 42.059 -0.181 0.000 1.205 136 L HN 0.923 nan 8.230 nan 0.000 0.422 137 A N 2.674 125.388 122.820 -0.177 0.000 2.325 137 A HA 0.513 4.834 4.320 0.001 0.000 0.260 137 A C 0.796 178.148 177.584 -0.386 0.000 1.133 137 A CA 0.277 52.175 52.037 -0.231 0.000 0.801 137 A CB -0.031 18.841 19.000 -0.212 0.000 1.092 137 A HN 0.792 nan 8.150 nan 0.000 0.504 138 G N -1.869 106.614 108.800 -0.528 0.000 2.554 138 G HA2 0.384 4.344 3.960 0.001 0.000 0.238 138 G HA3 0.384 4.344 3.960 0.001 0.000 0.238 138 G C 0.163 174.647 174.900 -0.694 0.000 1.259 138 G CA 0.473 45.013 45.100 -0.933 0.000 0.843 138 G HN 1.045 nan 8.290 nan 0.000 0.582 139 H N -1.836 116.833 119.070 -0.668 0.000 2.791 139 H HA -0.166 4.391 4.556 0.001 0.000 0.302 139 H C 0.221 175.220 175.328 -0.548 0.000 1.198 139 H CA 0.728 56.390 56.048 -0.643 0.000 1.145 139 H CB -1.986 27.080 29.762 -1.159 0.000 1.385 139 H HN 0.257 nan 8.280 nan 0.000 0.409 140 V N 1.259 120.963 119.914 -0.349 0.000 2.567 140 V HA 0.296 4.417 4.120 0.001 0.000 0.289 140 V C 0.948 176.864 176.094 -0.297 0.000 1.049 140 V CA -0.002 62.127 62.300 -0.284 0.000 0.969 140 V CB 2.084 33.786 31.823 -0.201 0.000 0.995 140 V HN 0.304 nan 8.190 nan 0.000 0.471 141 T N 5.984 120.318 114.554 -0.367 0.000 2.812 141 T HA 0.652 5.002 4.350 0.001 0.000 0.282 141 T C -0.785 173.857 174.700 -0.098 0.000 0.990 141 T CA -0.342 61.560 62.100 -0.330 0.000 0.960 141 T CB 1.166 69.591 68.868 -0.739 0.000 0.948 141 T HN 0.217 nan 8.240 nan 0.000 0.438 142 L N 2.448 123.657 121.223 -0.023 0.000 2.334 142 L HA 0.727 5.067 4.340 0.001 0.000 0.276 142 L C 1.076 177.990 176.870 0.072 0.000 1.014 142 L CA -0.061 54.803 54.840 0.040 0.000 0.815 142 L CB 1.634 43.689 42.059 -0.006 0.000 1.268 142 L HN 0.805 nan 8.230 nan 0.000 0.428 143 G N 1.460 110.327 108.800 0.112 0.000 3.311 143 G HA2 0.170 4.131 3.960 0.001 0.000 0.169 143 G HA3 0.170 4.131 3.960 0.001 0.000 0.169 143 G C -0.213 174.689 174.900 0.003 0.000 1.852 143 G CA -0.226 44.934 45.100 0.099 0.000 1.010 143 G HN 0.529 nan 8.290 nan 0.000 0.530 144 N N -0.841 117.844 118.700 -0.026 0.000 2.272 144 N HA 0.414 5.154 4.740 0.001 0.000 0.305 144 N C -0.805 174.602 175.510 -0.172 0.000 1.103 144 N CA -0.684 52.296 53.050 -0.118 0.000 0.791 144 N CB 1.766 40.236 38.487 -0.028 0.000 1.356 144 N HN 0.307 nan 8.380 nan 0.000 0.486 145 F N -1.098 118.645 119.950 -0.346 0.000 3.093 145 F HA -0.267 4.260 4.527 0.001 0.000 0.287 145 F C 0.512 176.177 175.800 -0.225 0.000 0.882 145 F CA 0.292 58.063 58.000 -0.383 0.000 1.063 145 F CB -1.646 36.850 39.000 -0.839 0.000 1.097 145 F HN 0.516 nan 8.300 nan 0.000 0.604 146 A N 0.107 122.909 122.820 -0.029 0.000 2.327 146 A HA 0.607 4.928 4.320 0.001 0.000 0.283 146 A C -0.608 177.012 177.584 0.061 0.000 1.127 146 A CA -0.223 51.836 52.037 0.036 0.000 0.810 146 A CB 0.476 19.480 19.000 0.006 0.000 1.066 146 A HN 0.347 nan 8.150 nan 0.000 0.492 147 F N 3.712 123.655 119.950 -0.011 0.000 2.403 147 F HA 0.514 5.042 4.527 0.001 0.000 0.355 147 F C -0.612 175.178 175.800 -0.017 0.000 1.119 147 F CA -0.855 57.132 58.000 -0.023 0.000 1.007 147 F CB 0.921 39.919 39.000 -0.004 0.000 1.194 147 F HN 0.336 nan 8.300 nan 0.000 0.443 148 I N 5.136 125.556 120.570 -0.250 0.000 2.312 148 I HA 0.211 4.381 4.170 0.001 0.000 0.290 148 I C 0.455 176.471 176.117 -0.168 0.000 1.008 148 I CA -0.170 61.068 61.300 -0.104 0.000 1.226 148 I CB 0.933 38.868 38.000 -0.110 0.000 1.371 148 I HN 0.509 nan 8.210 nan 0.000 0.468 149 S N 4.301 120.063 115.700 0.103 0.000 2.652 149 S HA 0.568 5.039 4.470 0.001 0.000 0.267 149 S C 0.618 175.265 174.600 0.079 0.000 1.201 149 S CA -0.228 58.086 58.200 0.190 0.000 0.996 149 S CB 1.073 64.445 63.200 0.287 0.000 1.054 149 S HN 0.813 nan 8.310 nan 0.000 0.561 150 G N 0.242 109.107 108.800 0.107 0.000 2.432 150 G HA2 0.389 4.349 3.960 0.001 0.000 0.239 150 G HA3 0.389 4.349 3.960 0.001 0.000 0.239 150 G C 0.154 175.099 174.900 0.074 0.000 1.291 150 G CA -0.299 44.857 45.100 0.093 0.000 0.863 150 G HN 1.069 nan 8.290 nan 0.000 0.560 151 L N -0.291 120.975 121.223 0.072 0.000 3.839 151 L HA -0.184 4.156 4.340 0.001 0.000 0.416 151 L C 0.435 177.331 176.870 0.044 0.000 1.195 151 L CA -0.285 54.589 54.840 0.057 0.000 0.946 151 L CB -2.046 40.046 42.059 0.055 0.000 1.891 151 L HN 0.287 nan 8.230 nan 0.000 0.963 152 V N 0.408 120.346 119.914 0.040 0.000 2.583 152 V HA 0.622 4.742 4.120 0.001 0.000 0.287 152 V C 0.936 177.046 176.094 0.028 0.000 1.051 152 V CA 0.367 62.688 62.300 0.034 0.000 1.010 152 V CB 1.592 33.435 31.823 0.033 0.000 0.988 152 V HN 0.360 nan 8.190 nan 0.000 0.478 153 A N 5.080 127.917 122.820 0.029 0.000 2.303 153 A HA 0.766 5.086 4.320 0.001 0.000 0.320 153 A C -0.774 176.829 177.584 0.031 0.000 1.192 153 A CA -0.475 51.576 52.037 0.024 0.000 0.821 153 A CB 1.201 20.215 19.000 0.023 0.000 1.188 153 A HN 0.634 nan 8.150 nan 0.000 0.492 154 V N 4.227 124.151 119.914 0.017 0.000 2.384 154 V HA 0.236 4.356 4.120 0.001 0.000 0.287 154 V C 0.356 176.474 176.094 0.040 0.000 1.020 154 V CA -0.707 61.614 62.300 0.035 0.000 0.850 154 V CB 1.200 33.030 31.823 0.010 0.000 0.987 154 V HN 0.971 nan 8.190 nan 0.000 0.436 155 H N 5.379 124.446 119.070 -0.006 0.000 2.771 155 H HA 0.129 4.685 4.556 0.001 0.000 0.364 155 H C 0.220 175.531 175.328 -0.028 0.000 1.133 155 H CA -0.240 55.809 56.048 0.001 0.000 1.423 155 H CB 1.199 30.982 29.762 0.036 0.000 1.425 155 H HN 0.787 nan 8.280 nan 0.000 0.606 156 Q N 2.944 122.754 119.800 0.016 0.000 2.395 156 Q HA -0.067 4.274 4.340 0.001 0.000 0.271 156 Q C -0.091 176.026 176.000 0.196 0.000 1.026 156 Q CA -0.095 55.673 55.803 -0.060 0.000 0.900 156 Q CB 0.375 28.980 28.738 -0.221 0.000 1.266 156 Q HN 0.727 nan 8.270 nan 0.000 0.430 157 F N -2.459 117.534 119.950 0.072 0.000 2.840 157 F HA -0.246 4.281 4.527 0.001 0.000 0.310 157 F C 0.107 175.934 175.800 0.044 0.000 0.688 157 F CA 0.398 58.417 58.000 0.032 0.000 1.286 157 F CB -2.150 36.880 39.000 0.050 0.000 1.612 157 F HN 0.577 nan 8.300 nan 0.000 0.335 158 C N 0.951 120.327 119.300 0.127 0.000 2.459 158 C HA 0.594 5.054 4.460 0.001 0.000 0.374 158 C C 0.544 175.560 174.990 0.043 0.000 1.241 158 C CA -0.313 58.787 59.018 0.138 0.000 2.352 158 C CB 0.222 28.031 27.740 0.115 0.000 2.490 158 C HN 0.196 nan 8.230 nan 0.000 0.583 159 F N 1.105 121.087 119.950 0.054 0.000 2.480 159 F HA 0.581 5.108 4.527 0.001 0.000 0.329 159 F C 0.068 176.015 175.800 0.245 0.000 1.091 159 F CA -0.555 57.508 58.000 0.105 0.000 0.972 159 F CB 1.420 40.412 39.000 -0.013 0.000 1.150 159 F HN 0.163 nan 8.300 nan 0.000 0.467 160 V N 2.788 122.942 119.914 0.399 0.000 2.376 160 V HA 0.564 4.684 4.120 0.001 0.000 0.287 160 V C 0.408 176.673 176.094 0.285 0.000 1.015 160 V CA -0.876 61.594 62.300 0.283 0.000 0.834 160 V CB 1.150 33.052 31.823 0.131 0.000 1.001 160 V HN 0.911 nan 8.190 nan 0.000 0.428 161 G N 2.744 111.624 108.800 0.134 0.000 2.651 161 G HA2 0.294 4.255 3.960 0.001 0.000 0.260 161 G HA3 0.294 4.255 3.960 0.001 0.000 0.260 161 G C -0.351 174.576 174.900 0.044 0.000 1.216 161 G CA -0.462 44.639 45.100 0.002 0.000 0.913 161 G HN 0.642 nan 8.290 nan 0.000 0.535 162 D N -0.732 119.747 120.400 0.132 0.000 2.472 162 D HA 0.045 4.685 4.640 0.001 0.000 0.237 162 D C 0.201 176.557 176.300 0.092 0.000 1.141 162 D CA 0.859 54.907 54.000 0.079 0.000 0.875 162 D CB 0.034 40.970 40.800 0.227 0.000 1.192 162 D HN 0.441 nan 8.370 nan 0.000 0.450 163 Y N -1.411 118.976 120.300 0.145 0.000 4.079 163 Y HA -0.317 4.233 4.550 0.001 0.000 0.223 163 Y C 0.927 176.905 175.900 0.129 0.000 1.155 163 Y CA 0.640 58.847 58.100 0.178 0.000 1.805 163 Y CB -1.961 36.673 38.460 0.291 0.000 1.571 163 Y HN 0.317 nan 8.280 nan 0.000 0.654 164 S N -0.122 115.671 115.700 0.156 0.000 2.693 164 S HA 0.778 5.248 4.470 0.001 0.000 0.276 164 S C -0.248 174.435 174.600 0.137 0.000 1.192 164 S CA -0.578 57.688 58.200 0.109 0.000 0.994 164 S CB 2.374 65.592 63.200 0.031 0.000 1.012 164 S HN 0.359 nan 8.310 nan 0.000 0.550 165 M N 1.809 121.474 119.600 0.108 0.000 2.327 165 M HA 0.606 5.086 4.480 0.001 0.000 0.298 165 M C -2.183 174.177 176.300 0.101 0.000 1.065 165 M CA -0.470 54.909 55.300 0.132 0.000 0.916 165 M CB 1.941 34.581 32.600 0.067 0.000 1.630 165 M HN 0.477 nan 8.290 nan 0.000 0.442 166 V N 4.928 124.927 119.914 0.142 0.000 2.350 166 V HA 0.831 4.951 4.120 0.001 0.000 0.285 166 V C 0.437 176.602 176.094 0.118 0.000 1.014 166 V CA -0.710 61.647 62.300 0.096 0.000 0.831 166 V CB 0.701 32.568 31.823 0.074 0.000 1.000 166 V HN 1.068 nan 8.190 nan 0.000 0.433 167 A N 3.841 126.703 122.820 0.070 0.000 2.386 167 A HA 0.636 4.957 4.320 0.001 0.000 0.246 167 A C 1.056 178.683 177.584 0.071 0.000 1.089 167 A CA 0.360 52.436 52.037 0.064 0.000 0.790 167 A CB 0.100 19.113 19.000 0.022 0.000 1.042 167 A HN 1.191 nan 8.150 nan 0.000 0.497 168 G N -1.148 107.694 108.800 0.071 0.000 2.321 168 G HA2 0.383 4.343 3.960 0.001 0.000 0.237 168 G HA3 0.383 4.343 3.960 0.001 0.000 0.237 168 G C 0.460 175.387 174.900 0.046 0.000 1.282 168 G CA 0.363 45.502 45.100 0.066 0.000 0.886 168 G HN 1.495 nan 8.290 nan 0.000 0.528 169 L N -0.835 120.415 121.223 0.045 0.000 4.625 169 L HA -0.222 4.118 4.340 0.001 0.000 0.428 169 L C 1.617 178.505 176.870 0.030 0.000 1.129 169 L CA 0.306 55.167 54.840 0.035 0.000 0.978 169 L CB -1.695 40.381 42.059 0.029 0.000 2.043 169 L HN 0.887 nan 8.230 nan 0.000 0.847 170 A N 0.883 123.723 122.820 0.033 0.000 2.425 170 A HA 0.372 4.692 4.320 0.001 0.000 0.249 170 A C 0.599 178.202 177.584 0.031 0.000 1.084 170 A CA 0.129 52.183 52.037 0.027 0.000 0.781 170 A CB 0.548 19.564 19.000 0.027 0.000 1.019 170 A HN 0.209 nan 8.150 nan 0.000 0.490 171 K N 3.244 123.662 120.400 0.030 0.000 2.334 171 K HA 0.463 4.783 4.320 0.001 0.000 0.265 171 K C -1.394 175.233 176.600 0.045 0.000 1.039 171 K CA -0.305 56.006 56.287 0.040 0.000 0.920 171 K CB 0.684 33.207 32.500 0.039 0.000 1.160 171 K HN 0.442 nan 8.250 nan 0.000 0.451 172 V N 5.505 125.453 119.914 0.057 0.000 2.383 172 V HA 0.104 4.225 4.120 0.001 0.000 0.275 172 V C 0.950 177.098 176.094 0.089 0.000 1.036 172 V CA -0.435 61.902 62.300 0.061 0.000 0.889 172 V CB 1.166 33.025 31.823 0.059 0.000 0.985 172 V HN 0.706 nan 8.190 nan 0.000 0.459 173 V N 1.288 121.232 119.914 0.050 0.000 3.556 173 V HA 0.438 4.558 4.120 0.001 0.000 0.287 173 V C 0.357 176.414 176.094 -0.061 0.000 1.422 173 V CA 0.280 62.574 62.300 -0.010 0.000 1.038 173 V CB -0.215 31.589 31.823 -0.031 0.000 0.850 173 V HN 0.796 nan 8.190 nan 0.000 0.437 174 Q N -0.053 119.748 119.800 0.002 0.000 2.615 174 Q HA 0.404 4.744 4.340 0.001 0.000 0.298 174 Q C -1.498 174.538 176.000 0.061 0.000 1.023 174 Q CA -1.072 54.738 55.803 0.011 0.000 0.768 174 Q CB 1.724 30.462 28.738 0.000 0.000 1.500 174 Q HN 0.255 nan 8.270 nan 0.000 0.441 175 D N 0.765 121.207 120.400 0.070 0.000 2.423 175 D HA 0.109 4.749 4.640 0.001 0.000 0.238 175 D C -0.743 175.672 176.300 0.191 0.000 1.142 175 D CA 0.261 54.362 54.000 0.167 0.000 0.884 175 D CB 0.743 41.604 40.800 0.102 0.000 1.199 175 D HN 0.050 nan 8.370 nan 0.000 0.438 176 V N 4.749 124.811 119.914 0.247 0.000 2.333 176 V HA 0.241 4.362 4.120 0.001 0.000 0.274 176 V C -1.922 174.180 176.094 0.014 0.000 1.028 176 V CA -1.467 60.905 62.300 0.120 0.000 0.851 176 V CB 1.116 32.990 31.823 0.085 0.000 1.000 176 V HN 0.453 nan 8.190 nan 0.000 0.456 177 P HA 0.248 nan 4.420 nan 0.000 0.272 177 P C -2.664 174.368 177.300 -0.446 0.000 1.230 177 P CA -1.854 60.985 63.100 -0.436 0.000 0.788 177 P CB 0.084 31.850 31.700 0.110 0.000 0.949 178 P HA -0.054 nan 4.420 nan 0.000 0.269 178 P C -0.386 176.780 177.300 -0.223 0.000 1.209 178 P CA 0.511 63.259 63.100 -0.587 0.000 0.776 178 P CB -0.137 30.995 31.700 -0.947 0.000 0.876 179 Y N -1.885 118.555 120.300 0.233 0.000 4.881 179 Y HA -0.218 4.332 4.550 0.001 0.000 0.241 179 Y C 0.577 176.548 175.900 0.118 0.000 0.985 179 Y CA 0.810 59.062 58.100 0.254 0.000 1.976 179 Y CB -2.750 35.911 38.460 0.335 0.000 1.528 179 Y HN 0.213 nan 8.280 nan 0.000 0.581 180 S N -0.867 114.890 115.700 0.096 0.000 2.704 180 S HA 0.813 5.283 4.470 0.001 0.000 0.305 180 S C 0.290 174.887 174.600 -0.004 0.000 1.107 180 S CA -0.587 57.600 58.200 -0.022 0.000 0.993 180 S CB 2.382 65.485 63.200 -0.162 0.000 1.110 180 S HN 0.120 nan 8.310 nan 0.000 0.534 181 T N 1.501 116.031 114.554 -0.040 0.000 2.807 181 T HA 0.609 4.959 4.350 0.001 0.000 0.279 181 T C -0.857 173.799 174.700 -0.073 0.000 0.993 181 T CA -0.436 61.644 62.100 -0.033 0.000 0.970 181 T CB 1.252 70.102 68.868 -0.029 0.000 0.950 181 T HN 0.303 nan 8.240 nan 0.000 0.441 182 V N 2.769 122.657 119.914 -0.043 0.000 2.628 182 V HA 0.734 4.855 4.120 0.001 0.000 0.306 182 V C -0.733 175.342 176.094 -0.032 0.000 1.045 182 V CA -0.657 61.609 62.300 -0.056 0.000 0.905 182 V CB 2.119 33.925 31.823 -0.029 0.000 0.997 182 V HN 1.017 nan 8.190 nan 0.000 0.436 183 D N 1.863 122.236 120.400 -0.045 0.000 2.803 183 D HA 0.672 5.312 4.640 0.001 0.000 0.218 183 D C -0.342 175.943 176.300 -0.026 0.000 1.245 183 D CA 0.873 54.857 54.000 -0.026 0.000 0.821 183 D CB 2.028 42.809 40.800 -0.032 0.000 1.626 183 D HN 1.082 nan 8.370 nan 0.000 0.487 184 G N 1.876 110.671 108.800 -0.009 0.000 2.408 184 G HA2 0.222 4.183 3.960 0.001 0.000 0.682 184 G HA3 0.222 4.183 3.960 0.001 0.000 0.682 184 G C -1.522 173.379 174.900 0.002 0.000 1.303 184 G CA -0.643 44.453 45.100 -0.007 0.000 0.966 184 G HN 0.745 nan 8.290 nan 0.000 0.560 185 N N 1.118 119.820 118.700 0.004 0.000 2.594 185 N HA 0.539 5.279 4.740 0.001 0.000 0.280 185 N C -1.940 173.575 175.510 0.009 0.000 1.156 185 N CA -0.967 52.089 53.050 0.010 0.000 0.831 185 N CB 1.261 39.757 38.487 0.015 0.000 1.379 185 N HN 0.726 nan 8.380 nan 0.000 0.536 186 P HA 0.244 nan 4.420 nan 0.000 0.271 186 P C -0.291 177.008 177.300 -0.002 0.000 1.216 186 P CA -0.265 62.839 63.100 0.007 0.000 0.776 186 P CB 0.689 32.394 31.700 0.008 0.000 0.881 187 S N 1.132 116.831 115.700 -0.002 0.000 2.601 187 S HA 0.568 5.038 4.470 0.001 0.000 0.271 187 S C 0.197 174.775 174.600 -0.037 0.000 1.305 187 S CA -0.436 57.755 58.200 -0.016 0.000 1.022 187 S CB 0.767 63.964 63.200 -0.005 0.000 0.940 187 S HN 0.782 nan 8.310 nan 0.000 0.525 188 T N -1.728 112.783 114.554 -0.072 0.000 2.900 188 T HA 0.532 4.882 4.350 0.001 0.000 0.303 188 T C -0.601 173.974 174.700 -0.207 0.000 1.142 188 T CA -0.941 61.080 62.100 -0.131 0.000 1.007 188 T CB 0.829 69.609 68.868 -0.146 0.000 1.156 188 T HN 0.569 nan 8.240 nan 0.000 0.490 189 V N 3.441 123.158 119.914 -0.329 0.000 2.446 189 V HA 0.143 4.263 4.120 0.001 0.000 0.276 189 V C 1.889 177.539 176.094 -0.740 0.000 1.030 189 V CA 0.253 62.275 62.300 -0.464 0.000 1.033 189 V CB 0.354 31.867 31.823 -0.516 0.000 0.993 189 V HN 0.925 nan 8.190 nan 0.000 0.477 190 V N 3.013 122.675 119.914 -0.420 0.000 2.599 190 V HA 0.607 4.728 4.120 0.001 0.000 0.245 190 V C 0.871 176.844 176.094 -0.200 0.000 1.046 190 V CA 1.541 63.653 62.300 -0.313 0.000 1.065 190 V CB -0.130 31.607 31.823 -0.144 0.000 0.703 190 V HN 1.116 nan 8.190 nan 0.000 0.464 191 G N -0.697 108.024 108.800 -0.131 0.000 2.344 191 G HA2 0.273 4.233 3.960 0.001 0.000 0.282 191 G HA3 0.273 4.233 3.960 0.001 0.000 0.282 191 G C -1.350 173.544 174.900 -0.009 0.000 1.281 191 G CA -0.578 44.546 45.100 0.039 0.000 0.877 191 G HN 0.332 nan 8.290 nan 0.000 0.494 192 L N 0.826 122.076 121.223 0.045 0.000 2.461 192 L HA 0.240 4.581 4.340 0.001 0.000 0.272 192 L C 0.487 177.392 176.870 0.058 0.000 1.197 192 L CA -0.510 54.369 54.840 0.064 0.000 0.836 192 L CB 0.634 42.762 42.059 0.116 0.000 1.105 192 L HN 0.546 nan 8.230 nan 0.000 0.477 193 N N 0.703 119.459 118.700 0.094 0.000 2.868 193 N HA 0.069 4.809 4.740 0.001 0.000 0.252 193 N C 0.676 176.237 175.510 0.084 0.000 1.130 193 N CA 0.072 53.172 53.050 0.084 0.000 1.026 193 N CB 0.661 39.218 38.487 0.117 0.000 1.335 193 N HN 0.495 nan 8.380 nan 0.000 0.516 194 S N 0.830 116.558 115.700 0.047 0.000 2.370 194 S HA -0.131 4.339 4.470 0.001 0.000 0.226 194 S C 1.843 176.448 174.600 0.008 0.000 1.033 194 S CA 1.297 59.516 58.200 0.031 0.000 1.011 194 S CB -0.078 63.130 63.200 0.014 0.000 0.852 194 S HN 0.448 nan 8.310 nan 0.000 0.457 195 V N 1.689 121.598 119.914 -0.009 0.000 2.295 195 V HA -0.145 3.976 4.120 0.001 0.000 0.246 195 V C 2.638 178.721 176.094 -0.018 0.000 1.049 195 V CA 1.960 64.241 62.300 -0.033 0.000 1.024 195 V CB -1.603 30.176 31.823 -0.073 0.000 0.648 195 V HN 0.582 nan 8.190 nan 0.000 0.447 196 G N -0.930 107.889 108.800 0.030 0.000 2.422 196 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 196 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 196 G C 1.590 176.478 174.900 -0.020 0.000 1.140 196 G CA 0.723 45.881 45.100 0.097 0.000 0.775 196 G HN 0.437 nan 8.290 nan 0.000 0.545 197 M N -0.121 119.452 119.600 -0.045 0.000 2.419 197 M HA 0.107 4.587 4.480 0.001 0.000 0.264 197 M C 2.169 178.338 176.300 -0.219 0.000 1.082 197 M CA 0.776 55.967 55.300 -0.183 0.000 1.119 197 M CB 0.051 32.689 32.600 0.063 0.000 1.398 197 M HN 0.083 nan 8.290 nan 0.000 0.453 198 K N 0.028 120.356 120.400 -0.119 0.000 2.486 198 K HA -0.061 4.259 4.320 0.001 0.000 0.194 198 K C 1.998 178.512 176.600 -0.144 0.000 1.033 198 K CA 0.489 56.711 56.287 -0.109 0.000 1.004 198 K CB 0.066 32.530 32.500 -0.060 0.000 0.798 198 K HN 0.304 nan 8.250 nan 0.000 0.495 199 R N 0.473 120.865 120.500 -0.179 0.000 2.175 199 R HA 0.117 4.458 4.340 0.001 0.000 0.202 199 R C 1.784 177.869 176.300 -0.358 0.000 1.018 199 R CA 0.798 56.791 56.100 -0.179 0.000 1.029 199 R CB 0.042 30.302 30.300 -0.068 0.000 0.959 199 R HN 0.033 nan 8.270 nan 0.000 0.480 200 A N 0.876 123.312 122.820 -0.640 0.000 2.172 200 A HA 0.094 4.414 4.320 0.001 0.000 0.216 200 A C 1.471 178.520 177.584 -0.893 0.000 1.154 200 A CA 1.027 52.346 52.037 -1.196 0.000 0.701 200 A CB -0.731 16.806 19.000 -2.438 0.000 0.789 200 A HN 0.634 nan 8.150 nan 0.000 0.465 201 G N -1.707 106.789 108.800 -0.507 0.000 2.225 201 G HA2 -0.256 3.705 3.960 0.001 0.000 0.267 201 G HA3 -0.256 3.705 3.960 0.001 0.000 0.267 201 G C -0.155 174.669 174.900 -0.127 0.000 1.024 201 G CA 0.168 45.117 45.100 -0.252 0.000 0.784 201 G HN 0.283 nan 8.290 nan 0.000 0.507 202 F N 1.800 121.642 119.950 -0.180 0.000 2.506 202 F HA 0.451 4.978 4.527 0.001 0.000 0.371 202 F C 1.312 177.042 175.800 -0.118 0.000 1.078 202 F CA -0.879 57.020 58.000 -0.167 0.000 1.195 202 F CB 1.043 39.911 39.000 -0.221 0.000 1.099 202 F HN 0.286 nan 8.300 nan 0.000 0.548 203 S N 5.617 121.379 115.700 0.103 0.000 2.439 203 S HA 0.556 5.026 4.470 0.001 0.000 0.282 203 S C -2.888 171.712 174.600 -0.000 0.000 1.170 203 S CA -1.460 56.758 58.200 0.030 0.000 1.054 203 S CB 0.943 64.150 63.200 0.011 0.000 0.956 203 S HN 0.259 nan 8.310 nan 0.000 0.490 204 P HA 0.360 nan 4.420 nan 0.000 0.297 204 P C 0.263 177.543 177.300 -0.032 0.000 1.319 204 P CA -0.153 62.930 63.100 -0.029 0.000 0.810 204 P CB 0.696 32.387 31.700 -0.015 0.000 0.947 205 E N 0.230 120.403 120.200 -0.046 0.000 3.287 205 E HA -0.281 4.070 4.350 0.001 0.000 0.405 205 E C 1.238 177.778 176.600 -0.099 0.000 1.541 205 E CA 1.484 57.844 56.400 -0.067 0.000 1.405 205 E CB -1.953 27.710 29.700 -0.060 0.000 1.576 205 E HN 0.115 nan 8.360 nan 0.000 0.474 206 V N 1.314 121.148 119.914 -0.133 0.000 2.439 206 V HA -0.290 3.831 4.120 0.001 0.000 0.253 206 V C 2.412 178.323 176.094 -0.305 0.000 1.074 206 V CA 2.571 64.711 62.300 -0.266 0.000 1.076 206 V CB -0.688 30.908 31.823 -0.377 0.000 0.664 206 V HN 0.312 nan 8.190 nan 0.000 0.461 207 R N -0.234 120.171 120.500 -0.158 0.000 2.193 207 R HA -0.050 4.290 4.340 0.001 0.000 0.213 207 R C 2.075 178.338 176.300 -0.062 0.000 1.055 207 R CA 0.927 56.970 56.100 -0.095 0.000 0.995 207 R CB -0.222 30.080 30.300 0.003 0.000 0.893 207 R HN 0.579 nan 8.270 nan 0.000 0.459 208 N N 0.808 119.472 118.700 -0.060 0.000 2.250 208 N HA -0.077 4.664 4.740 0.001 0.000 0.181 208 N C 1.544 177.042 175.510 -0.020 0.000 1.017 208 N CA 1.245 54.278 53.050 -0.028 0.000 0.866 208 N CB -0.176 38.289 38.487 -0.036 0.000 0.985 208 N HN 0.136 nan 8.380 nan 0.000 0.429 209 A N 0.730 123.506 122.820 -0.074 0.000 2.014 209 A HA 0.077 4.397 4.320 0.001 0.000 0.218 209 A C 2.225 179.764 177.584 -0.075 0.000 1.163 209 A CA 0.536 52.535 52.037 -0.063 0.000 0.652 209 A CB -0.414 18.518 19.000 -0.113 0.000 0.808 209 A HN 0.168 nan 8.150 nan 0.000 0.449 210 I N -0.788 119.699 120.570 -0.139 0.000 2.333 210 I HA -0.179 3.992 4.170 0.001 0.000 0.246 210 I C 2.461 178.592 176.117 0.023 0.000 1.106 210 I CA 1.494 62.711 61.300 -0.139 0.000 1.411 210 I CB -0.150 37.688 38.000 -0.270 0.000 1.082 210 I HN 0.335 nan 8.210 nan 0.000 0.420 211 K N 0.497 120.939 120.400 0.070 0.000 2.057 211 K HA -0.291 4.029 4.320 0.001 0.000 0.207 211 K C 2.286 178.962 176.600 0.126 0.000 1.049 211 K CA 1.775 58.148 56.287 0.145 0.000 0.931 211 K CB -0.186 32.377 32.500 0.105 0.000 0.714 211 K HN 0.294 nan 8.250 nan 0.000 0.440 212 H N 0.041 119.105 119.070 -0.010 0.000 2.353 212 H HA -0.028 4.529 4.556 0.001 0.000 0.300 212 H C 1.628 176.907 175.328 -0.083 0.000 1.090 212 H CA 1.934 57.960 56.048 -0.036 0.000 1.327 212 H CB -0.225 29.501 29.762 -0.060 0.000 1.383 212 H HN 0.330 nan 8.280 nan 0.000 0.508 213 A N -0.045 122.637 122.820 -0.230 0.000 1.892 213 A HA -0.224 4.097 4.320 0.001 0.000 0.218 213 A C 1.989 179.283 177.584 -0.483 0.000 1.188 213 A CA 1.816 53.596 52.037 -0.428 0.000 0.631 213 A CB -1.146 17.561 19.000 -0.488 0.000 0.822 213 A HN 0.604 nan 8.150 nan 0.000 0.447 214 Y N -0.356 119.864 120.300 -0.133 0.000 2.516 214 Y HA 0.008 4.558 4.550 0.001 0.000 0.291 214 Y C 2.253 178.115 175.900 -0.064 0.000 1.131 214 Y CA 1.040 59.096 58.100 -0.074 0.000 1.281 214 Y CB -0.128 38.421 38.460 0.149 0.000 1.013 214 Y HN 0.336 nan 8.280 nan 0.000 0.554 215 K N -0.045 120.384 120.400 0.050 0.000 2.057 215 K HA -0.109 4.211 4.320 0.001 0.000 0.206 215 K C 1.897 178.435 176.600 -0.103 0.000 1.050 215 K CA 1.304 57.618 56.287 0.045 0.000 0.935 215 K CB -0.193 32.318 32.500 0.017 0.000 0.715 215 K HN 0.133 nan 8.250 nan 0.000 0.439 216 V N 1.777 121.519 119.914 -0.287 0.000 2.270 216 V HA -0.257 3.864 4.120 0.001 0.000 0.245 216 V C 2.314 178.235 176.094 -0.289 0.000 1.043 216 V CA 1.739 63.859 62.300 -0.299 0.000 1.014 216 V CB -0.305 31.277 31.823 -0.401 0.000 0.645 216 V HN 0.298 nan 8.190 nan 0.000 0.447 217 I N -1.367 118.960 120.570 -0.406 0.000 2.179 217 I HA -0.254 3.916 4.170 0.001 0.000 0.242 217 I C 2.138 177.940 176.117 -0.525 0.000 1.088 217 I CA 1.970 62.922 61.300 -0.580 0.000 1.357 217 I CB -0.266 37.166 38.000 -0.947 0.000 1.051 217 I HN 0.311 nan 8.210 nan 0.000 0.409 218 Y N -1.806 118.318 120.300 -0.294 0.000 2.483 218 Y HA 0.181 4.732 4.550 0.001 0.000 0.258 218 Y C 1.205 176.669 175.900 -0.727 0.000 1.083 218 Y CA 0.018 57.767 58.100 -0.586 0.000 1.283 218 Y CB 0.244 38.114 38.460 -0.983 0.000 1.178 218 Y HN 0.147 nan 8.280 nan 0.000 0.515 219 H N -1.724 117.336 119.070 -0.016 0.000 2.651 219 H HA 0.446 5.002 4.556 0.001 0.000 0.241 219 H C 0.360 175.670 175.328 -0.030 0.000 1.225 219 H CA -0.088 55.943 56.048 -0.029 0.000 0.942 219 H CB 0.651 30.398 29.762 -0.024 0.000 1.996 219 H HN 0.035 nan 8.280 nan 0.000 0.600 220 S N -0.625 115.087 115.700 0.021 0.000 2.819 220 S HA 0.235 4.706 4.470 0.001 0.000 0.249 220 S C 1.484 176.081 174.600 -0.004 0.000 1.030 220 S CA 0.212 58.413 58.200 0.002 0.000 1.052 220 S CB 1.126 64.302 63.200 -0.040 0.000 1.017 220 S HN 0.678 nan 8.310 nan 0.000 0.576 221 G N 2.973 111.775 108.800 0.003 0.000 2.249 221 G HA2 -0.254 3.706 3.960 0.001 0.000 0.273 221 G HA3 -0.254 3.706 3.960 0.001 0.000 0.273 221 G C -0.000 174.895 174.900 -0.008 0.000 1.036 221 G CA 0.804 45.907 45.100 0.005 0.000 0.824 221 G HN 0.730 nan 8.290 nan 0.000 0.504 222 I N -2.746 117.809 120.570 -0.026 0.000 2.785 222 I HA 0.825 4.995 4.170 0.001 0.000 0.302 222 I C 0.551 176.647 176.117 -0.036 0.000 1.069 222 I CA -0.719 60.561 61.300 -0.033 0.000 1.045 222 I CB 2.021 39.992 38.000 -0.048 0.000 1.236 222 I HN 0.295 nan 8.210 nan 0.000 0.429 223 S N 2.193 117.877 115.700 -0.026 0.000 2.576 223 S HA 0.112 4.582 4.470 0.001 0.000 0.272 223 S C 0.881 175.454 174.600 -0.044 0.000 1.352 223 S CA 0.127 58.316 58.200 -0.018 0.000 1.021 223 S CB 0.881 64.076 63.200 -0.008 0.000 0.887 223 S HN 0.766 nan 8.310 nan 0.000 0.542 224 T N 1.069 115.607 114.554 -0.026 0.000 2.867 224 T HA -0.062 4.288 4.350 0.001 0.000 0.268 224 T C 1.874 176.542 174.700 -0.053 0.000 1.057 224 T CA 1.206 63.275 62.100 -0.052 0.000 1.136 224 T CB -0.329 68.563 68.868 0.039 0.000 0.874 224 T HN 0.674 nan 8.240 nan 0.000 0.466 225 R N 1.369 121.855 120.500 -0.023 0.000 2.094 225 R HA -0.146 4.195 4.340 0.001 0.000 0.239 225 R C 2.265 178.538 176.300 -0.045 0.000 1.137 225 R CA 1.709 57.795 56.100 -0.025 0.000 0.943 225 R CB -0.080 30.213 30.300 -0.012 0.000 0.850 225 R HN 0.318 nan 8.270 nan 0.000 0.433 226 K N -0.342 120.029 120.400 -0.048 0.000 2.057 226 K HA -0.056 4.264 4.320 0.001 0.000 0.206 226 K C 2.159 178.709 176.600 -0.083 0.000 1.050 226 K CA 1.210 57.464 56.287 -0.054 0.000 0.935 226 K CB -0.161 32.312 32.500 -0.045 0.000 0.715 226 K HN 0.235 nan 8.250 nan 0.000 0.439 227 A N 1.785 124.536 122.820 -0.115 0.000 1.865 227 A HA -0.187 4.133 4.320 0.001 0.000 0.217 227 A C 2.180 179.652 177.584 -0.188 0.000 1.191 227 A CA 1.470 53.404 52.037 -0.171 0.000 0.623 227 A CB -0.893 17.964 19.000 -0.238 0.000 0.826 227 A HN 0.167 nan 8.150 nan 0.000 0.444 228 L N -0.510 120.602 121.223 -0.184 0.000 2.013 228 L HA -0.267 4.073 4.340 0.001 0.000 0.212 228 L C 2.254 179.057 176.870 -0.111 0.000 1.073 228 L CA 1.757 56.498 54.840 -0.166 0.000 0.753 228 L CB -0.862 41.127 42.059 -0.118 0.000 0.890 228 L HN 0.315 nan 8.230 nan 0.000 0.432 229 D N -0.369 119.982 120.400 -0.082 0.000 2.149 229 D HA -0.166 4.474 4.640 0.001 0.000 0.198 229 D C 2.216 178.482 176.300 -0.057 0.000 0.990 229 D CA 1.028 54.993 54.000 -0.057 0.000 0.839 229 D CB -0.112 40.662 40.800 -0.044 0.000 0.948 229 D HN 0.311 nan 8.370 nan 0.000 0.460 230 E N 0.209 120.367 120.200 -0.071 0.000 2.150 230 E HA -0.054 4.297 4.350 0.001 0.000 0.193 230 E C 2.455 179.021 176.600 -0.056 0.000 0.985 230 E CA 0.177 56.541 56.400 -0.059 0.000 0.814 230 E CB -0.322 29.338 29.700 -0.066 0.000 0.752 230 E HN 0.371 nan 8.360 nan 0.000 0.466 231 L N 0.873 122.040 121.223 -0.093 0.000 2.109 231 L HA -0.092 4.249 4.340 0.001 0.000 0.207 231 L C 2.276 179.111 176.870 -0.057 0.000 1.086 231 L CA 0.885 55.671 54.840 -0.091 0.000 0.760 231 L CB -0.283 41.673 42.059 -0.171 0.000 0.910 231 L HN 0.079 nan 8.230 nan 0.000 0.437 232 E N 0.359 120.525 120.200 -0.056 0.000 2.209 232 E HA -0.192 4.159 4.350 0.001 0.000 0.196 232 E C 1.688 178.273 176.600 -0.024 0.000 0.993 232 E CA 1.169 57.548 56.400 -0.035 0.000 0.819 232 E CB -0.017 29.665 29.700 -0.030 0.000 0.745 232 E HN 0.446 nan 8.360 nan 0.000 0.477 233 A N 0.766 123.572 122.820 -0.024 0.000 2.370 233 A HA 0.084 4.404 4.320 0.001 0.000 0.238 233 A C 1.620 179.197 177.584 -0.012 0.000 1.289 233 A CA 0.005 52.031 52.037 -0.017 0.000 0.885 233 A CB 0.146 19.135 19.000 -0.018 0.000 0.961 233 A HN 0.012 nan 8.150 nan 0.000 0.499 234 S N -0.801 114.894 115.700 -0.009 0.000 2.679 234 S HA 0.405 4.875 4.470 0.001 0.000 0.233 234 S C 1.419 176.003 174.600 -0.028 0.000 0.951 234 S CA 1.005 59.202 58.200 -0.005 0.000 0.973 234 S CB -0.603 62.613 63.200 0.027 0.000 0.778 234 S HN 1.501 nan 8.310 nan 0.000 0.477 235 G N 1.926 110.711 108.800 -0.025 0.000 5.259 235 G HA2 -0.240 3.720 3.960 0.001 0.000 0.288 235 G HA3 -0.240 3.720 3.960 0.001 0.000 0.288 235 G C 0.007 174.891 174.900 -0.028 0.000 1.534 235 G CA 0.080 45.162 45.100 -0.029 0.000 1.031 235 G HN 0.530 nan 8.290 nan 0.000 0.724 236 N N 1.393 120.073 118.700 -0.034 0.000 2.762 236 N HA 0.497 5.238 4.740 0.001 0.000 0.252 236 N C -0.093 175.396 175.510 -0.035 0.000 1.269 236 N CA -0.230 52.802 53.050 -0.031 0.000 0.799 236 N CB 0.273 38.740 38.487 -0.033 0.000 1.173 236 N HN 0.493 nan 8.380 nan 0.000 0.516 237 L N 2.878 124.085 121.223 -0.028 0.000 2.456 237 L HA 0.311 4.651 4.340 0.001 0.000 0.272 237 L C 1.078 177.930 176.870 -0.030 0.000 1.189 237 L CA -0.394 54.428 54.840 -0.030 0.000 0.846 237 L CB 0.488 42.535 42.059 -0.019 0.000 1.111 237 L HN 0.379 nan 8.230 nan 0.000 0.475 238 I N -0.712 119.830 120.570 -0.047 0.000 2.612 238 I HA 0.145 4.315 4.170 0.001 0.000 0.295 238 I C 1.234 177.337 176.117 -0.022 0.000 1.011 238 I CA -0.583 60.685 61.300 -0.052 0.000 1.326 238 I CB 0.945 38.883 38.000 -0.103 0.000 1.427 238 I HN 0.741 nan 8.210 nan 0.000 0.537 239 E N 2.538 122.739 120.200 0.002 0.000 2.268 239 E HA -0.239 4.112 4.350 0.001 0.000 0.195 239 E C 1.382 178.057 176.600 0.125 0.000 0.995 239 E CA 1.065 57.500 56.400 0.058 0.000 0.836 239 E CB -0.252 29.485 29.700 0.061 0.000 0.763 239 E HN 0.806 nan 8.360 nan 0.000 0.491 240 Q N 0.624 120.468 119.800 0.073 0.000 2.297 240 Q HA -0.023 4.317 4.340 0.001 0.000 0.204 240 Q C 2.027 178.138 176.000 0.184 0.000 0.962 240 Q CA 1.077 56.985 55.803 0.175 0.000 0.879 240 Q CB 0.225 28.859 28.738 -0.172 0.000 0.947 240 Q HN 0.207 nan 8.270 nan 0.000 0.462 241 V N 0.379 120.315 119.914 0.037 0.000 2.725 241 V HA -0.115 4.005 4.120 0.001 0.000 0.247 241 V C 1.763 177.867 176.094 0.016 0.000 1.058 241 V CA 1.094 63.382 62.300 -0.021 0.000 1.080 241 V CB -0.231 31.545 31.823 -0.078 0.000 0.713 241 V HN 0.287 nan 8.190 nan 0.000 0.465 242 K N 0.009 120.448 120.400 0.066 0.000 2.097 242 K HA -0.218 4.103 4.320 0.001 0.000 0.206 242 K C 2.130 178.832 176.600 0.170 0.000 1.049 242 K CA 1.907 58.246 56.287 0.088 0.000 0.933 242 K CB -0.494 32.059 32.500 0.088 0.000 0.717 242 K HN 0.645 nan 8.250 nan 0.000 0.442 243 Y N 2.003 122.368 120.300 0.109 0.000 2.163 243 Y HA -0.193 4.358 4.550 0.001 0.000 0.288 243 Y C 2.191 178.220 175.900 0.215 0.000 1.136 243 Y CA 1.182 59.382 58.100 0.166 0.000 1.147 243 Y CB -0.217 38.361 38.460 0.198 0.000 0.987 243 Y HN -0.150 nan 8.280 nan 0.000 0.509 244 I N 0.577 121.101 120.570 -0.078 0.000 2.145 244 I HA -0.404 3.766 4.170 0.001 0.000 0.244 244 I C 2.290 178.453 176.117 0.078 0.000 1.075 244 I CA 1.958 63.203 61.300 -0.093 0.000 1.332 244 I CB -0.482 37.408 38.000 -0.182 0.000 1.033 244 I HN 0.332 nan 8.210 nan 0.000 0.410 245 I N 0.508 121.081 120.570 0.006 0.000 2.142 245 I HA -0.332 3.838 4.170 0.001 0.000 0.240 245 I C 2.657 178.845 176.117 0.118 0.000 1.078 245 I CA 1.586 62.896 61.300 0.016 0.000 1.343 245 I CB -0.446 37.540 38.000 -0.024 0.000 1.046 245 I HN 0.194 nan 8.210 nan 0.000 0.405 246 K N 0.820 121.296 120.400 0.127 0.000 2.097 246 K HA -0.244 4.076 4.320 0.001 0.000 0.206 246 K C 2.267 178.940 176.600 0.121 0.000 1.049 246 K CA 1.594 57.956 56.287 0.125 0.000 0.933 246 K CB -0.263 32.337 32.500 0.167 0.000 0.717 246 K HN 0.169 nan 8.250 nan 0.000 0.442 247 F N 0.472 120.421 119.950 -0.001 0.000 2.095 247 F HA -0.186 4.341 4.527 0.001 0.000 0.298 247 F C 1.565 177.322 175.800 -0.070 0.000 1.104 247 F CA 1.543 59.492 58.000 -0.085 0.000 1.232 247 F CB -0.182 38.683 39.000 -0.225 0.000 0.987 247 F HN -0.024 nan 8.300 nan 0.000 0.475 248 F N 0.475 120.487 119.950 0.103 0.000 2.186 248 F HA -0.059 4.469 4.527 0.000 0.000 0.299 248 F C 2.508 178.268 175.800 -0.066 0.000 1.090 248 F CA 1.322 59.343 58.000 0.034 0.000 1.307 248 F CB -0.659 38.369 39.000 0.048 0.000 1.019 248 F HN -0.196 nan 8.300 nan 0.000 0.489 249 R N -0.082 120.487 120.500 0.115 0.000 2.092 249 R HA -0.109 4.232 4.340 0.001 0.000 0.231 249 R C 1.048 177.314 176.300 -0.057 0.000 1.119 249 R CA 1.440 57.556 56.100 0.026 0.000 0.970 249 R CB -0.384 29.931 30.300 0.026 0.000 0.864 249 R HN 0.249 nan 8.270 nan 0.000 0.440 250 D N 0.207 120.529 120.400 -0.131 0.000 2.350 250 D HA 0.003 4.643 4.640 0.001 0.000 0.213 250 D C 0.349 176.451 176.300 -0.330 0.000 1.031 250 D CA 0.208 54.084 54.000 -0.206 0.000 0.861 250 D CB 0.176 40.844 40.800 -0.219 0.000 0.926 250 D HN -0.073 nan 8.370 nan 0.000 0.520 251 S N 1.008 116.477 115.700 -0.384 0.000 2.573 251 S HA -0.087 4.384 4.470 0.001 0.000 0.297 251 S C 0.914 175.382 174.600 -0.220 0.000 1.280 251 S CA 0.023 57.978 58.200 -0.408 0.000 1.061 251 S CB 0.717 63.707 63.200 -0.351 0.000 0.812 251 S HN 0.021 nan 8.310 nan 0.000 0.500 252 D N 4.058 124.371 120.400 -0.146 0.000 2.259 252 D HA 0.077 4.717 4.640 0.001 0.000 0.216 252 D C 1.787 178.063 176.300 -0.041 0.000 0.961 252 D CA 0.814 54.781 54.000 -0.056 0.000 0.878 252 D CB 0.014 40.834 40.800 0.033 0.000 1.009 252 D HN 0.572 nan 8.370 nan 0.000 0.490 253 R N 0.172 120.663 120.500 -0.015 0.000 2.280 253 R HA 0.330 4.670 4.340 0.001 0.000 0.195 253 R C 0.775 177.051 176.300 -0.039 0.000 0.935 253 R CA 0.441 56.529 56.100 -0.020 0.000 1.033 253 R CB 0.873 31.180 30.300 0.011 0.000 0.964 253 R HN 0.116 nan 8.270 nan 0.000 0.489 254 G N 0.405 109.168 108.800 -0.061 0.000 2.663 254 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 254 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 254 G C -0.809 174.050 174.900 -0.069 0.000 1.288 254 G CA -0.946 44.120 45.100 -0.057 0.000 0.836 254 G HN -0.009 nan 8.290 nan 0.000 0.584 255 V N 0.743 120.617 119.914 -0.067 0.000 2.532 255 V HA 0.593 4.714 4.120 0.001 0.000 0.295 255 V C 1.223 177.342 176.094 0.042 0.000 1.041 255 V CA -0.077 62.181 62.300 -0.071 0.000 0.926 255 V CB 1.644 33.277 31.823 -0.317 0.000 0.992 255 V HN 1.067 nan 8.190 nan 0.000 0.457 256 T N 4.569 119.153 114.554 0.049 0.000 2.905 256 T HA -0.017 4.333 4.350 0.001 0.000 0.299 256 T C 0.520 175.260 174.700 0.067 0.000 1.024 256 T CA -0.004 62.121 62.100 0.042 0.000 1.151 256 T CB -0.410 68.467 68.868 0.014 0.000 0.987 256 T HN 0.674 nan 8.240 nan 0.000 0.535 257 N N 3.107 121.839 118.700 0.053 0.000 2.225 257 N HA -0.092 4.648 4.740 0.001 0.000 0.257 257 N C 0.190 175.685 175.510 -0.025 0.000 1.252 257 N CA 0.425 53.512 53.050 0.061 0.000 0.833 257 N CB 0.132 38.642 38.487 0.039 0.000 1.068 257 N HN 0.590 nan 8.380 nan 0.000 0.468 258 H N 1.964 120.957 119.070 -0.129 0.000 2.629 258 H HA 0.105 4.661 4.556 0.001 0.000 0.357 258 H C 0.614 175.853 175.328 -0.148 0.000 1.121 258 H CA -0.112 55.743 56.048 -0.323 0.000 1.406 258 H CB 0.933 30.331 29.762 -0.606 0.000 1.456 258 H HN 0.456 nan 8.280 nan 0.000 0.579 259 R N 0.000 120.290 120.500 -0.350 0.000 2.786 259 R HA 0.000 4.340 4.340 0.001 0.000 0.208 259 R CA 0.000 56.049 56.100 -0.084 0.000 0.921 259 R CB 0.000 30.204 30.300 -0.159 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535