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 3eiz_1_A DATA FIRST_RESID -13 DATA SEQUENCE HMGTLEAQXX XXXXXSFSNV PAGKDLPQDF NVIIEIPAQS EPVKYEADKA DATA SEQUENCE LGLLVVDRFI GTGMRYPVNY GFIPQTLSGD GDPVDVLVIT PFPLLAGSVV DATA SEQUENCE RARALGMLKM TDESGVDAKL VAVPHDKVCP MTANLKSIDD VPAYLKDQIK DATA SEQUENCE HFFEQYKALE KGKWVKVEGW DGIDAAHKEI TDGVANFKK 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 -13 H HA 0.000 nan 4.556 nan 0.000 0.296 -13 H C 0.000 175.325 175.328 -0.006 0.000 0.993 -13 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 -13 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 -12 M N 4.339 123.626 119.600 -0.522 0.000 2.233 -12 M HA 0.516 5.001 4.480 0.007 0.000 0.355 -12 M C 0.366 176.313 176.300 -0.589 0.000 1.191 -12 M CA -0.241 54.817 55.300 -0.404 0.000 1.101 -12 M CB 0.788 33.263 32.600 -0.209 0.000 1.592 -12 M HN 0.861 nan 8.290 nan 0.000 0.461 -11 G N 2.417 111.041 108.800 -0.294 0.000 2.569 -11 G HA2 0.166 4.131 3.960 0.007 0.000 0.249 -11 G HA3 0.166 4.131 3.960 0.007 0.000 0.249 -11 G C 0.566 175.403 174.900 -0.103 0.000 1.216 -11 G CA -0.460 44.551 45.100 -0.149 0.000 0.845 -11 G HN 0.875 nan 8.290 nan 0.000 0.568 -10 T N 1.400 115.929 114.554 -0.041 0.000 2.699 -10 T HA -0.229 4.126 4.350 0.007 0.000 0.268 -10 T C 2.416 177.099 174.700 -0.028 0.000 1.036 -10 T CA 1.610 63.694 62.100 -0.028 0.000 1.147 -10 T CB -0.278 68.590 68.868 0.000 0.000 0.862 -10 T HN 0.290 nan 8.240 nan 0.000 0.446 -9 L N 1.122 122.332 121.223 -0.021 0.000 2.017 -9 L HA -0.045 4.299 4.340 0.007 0.000 0.208 -9 L C 2.423 179.278 176.870 -0.024 0.000 1.073 -9 L CA 2.002 56.831 54.840 -0.018 0.000 0.745 -9 L CB -0.549 41.503 42.059 -0.011 0.000 0.894 -9 L HN 0.282 nan 8.230 nan 0.000 0.432 -8 E N -0.902 119.277 120.200 -0.034 0.000 2.152 -8 E HA -0.129 4.225 4.350 0.007 0.000 0.192 -8 E C 1.969 178.544 176.600 -0.041 0.000 0.983 -8 E CA 0.784 57.162 56.400 -0.036 0.000 0.818 -8 E CB -0.115 29.560 29.700 -0.042 0.000 0.758 -8 E HN 0.596 nan 8.360 nan 0.000 0.467 -7 A N 0.741 123.529 122.820 -0.055 0.000 2.167 -7 A HA -0.046 4.278 4.320 0.007 0.000 0.214 -7 A C 1.190 178.752 177.584 -0.037 0.000 1.151 -7 A CA 0.140 52.143 52.037 -0.056 0.000 0.735 -7 A CB -0.181 18.770 19.000 -0.081 0.000 0.802 -7 A HN 0.283 nan 8.150 nan 0.000 0.467 3 F N 4.119 124.123 119.950 0.090 0.000 2.167 3 F HA -0.142 4.389 4.527 0.007 0.000 0.301 3 F C 2.676 178.535 175.800 0.099 0.000 1.066 3 F CA 1.829 59.901 58.000 0.121 0.000 1.285 3 F CB -1.384 37.769 39.000 0.254 0.000 1.032 3 F HN 0.441 nan 8.300 nan 0.000 0.495 4 S N -0.694 115.167 115.700 0.268 0.000 2.500 4 S HA -0.172 4.302 4.470 0.007 0.000 0.239 4 S C 1.347 176.026 174.600 0.132 0.000 0.989 4 S CA 1.269 59.585 58.200 0.194 0.000 0.951 4 S CB -0.784 62.539 63.200 0.205 0.000 0.759 4 S HN 0.502 nan 8.310 nan 0.000 0.523 5 N N 0.499 119.267 118.700 0.114 0.000 2.280 5 N HA 0.200 4.944 4.740 0.007 0.000 0.192 5 N C -0.635 174.912 175.510 0.061 0.000 1.109 5 N CA -0.015 53.082 53.050 0.079 0.000 0.855 5 N CB 0.464 38.988 38.487 0.061 0.000 0.974 5 N HN 0.193 nan 8.380 nan 0.000 0.482 6 V N 2.584 122.538 119.914 0.067 0.000 2.530 6 V HA 0.224 4.348 4.120 0.007 0.000 0.282 6 V C -2.034 174.056 176.094 -0.006 0.000 1.048 6 V CA -1.669 60.648 62.300 0.028 0.000 0.997 6 V CB 0.990 32.822 31.823 0.016 0.000 0.987 6 V HN -0.004 nan 8.190 nan 0.000 0.477 7 P HA 0.197 nan 4.420 nan 0.000 0.271 7 P C 0.585 177.863 177.300 -0.037 0.000 1.218 7 P CA -0.149 62.941 63.100 -0.016 0.000 0.780 7 P CB 0.845 32.545 31.700 0.001 0.000 0.901 8 A N 2.658 125.449 122.820 -0.049 0.000 1.917 8 A HA 0.162 4.487 4.320 0.007 0.000 0.219 8 A C 1.106 178.709 177.584 0.031 0.000 1.182 8 A CA 2.080 54.093 52.037 -0.039 0.000 0.633 8 A CB -1.246 17.725 19.000 -0.048 0.000 0.819 8 A HN 0.703 nan 8.150 nan 0.000 0.448 9 G N -3.223 105.599 108.800 0.037 0.000 2.519 9 G HA2 0.415 4.379 3.960 0.007 0.000 0.292 9 G HA3 0.415 4.379 3.960 0.007 0.000 0.292 9 G C 0.083 175.008 174.900 0.042 0.000 1.507 9 G CA 0.060 45.202 45.100 0.069 0.000 0.806 9 G HN -0.089 nan 8.290 nan 0.000 0.523 10 K N -0.666 119.756 120.400 0.037 0.000 2.167 10 K HA 0.038 4.362 4.320 0.007 0.000 0.203 10 K C -0.157 176.453 176.600 0.016 0.000 1.052 10 K CA 1.148 57.447 56.287 0.020 0.000 0.956 10 K CB 0.301 32.811 32.500 0.016 0.000 0.735 10 K HN 0.495 nan 8.250 nan 0.000 0.451 11 D N 0.039 120.455 120.400 0.027 0.000 2.668 11 D HA 0.175 4.819 4.640 0.007 0.000 0.247 11 D C -1.028 175.287 176.300 0.025 0.000 1.268 11 D CA -0.193 53.815 54.000 0.013 0.000 0.842 11 D CB -0.036 40.759 40.800 -0.009 0.000 1.399 11 D HN -0.104 nan 8.370 nan 0.000 0.530 12 L N 2.225 123.467 121.223 0.031 0.000 2.461 12 L HA 0.330 4.675 4.340 0.007 0.000 0.272 12 L C -0.903 175.950 176.870 -0.028 0.000 1.197 12 L CA -0.943 53.918 54.840 0.034 0.000 0.836 12 L CB 0.666 42.745 42.059 0.032 0.000 1.105 12 L HN 0.248 nan 8.230 nan 0.000 0.477 13 P HA 0.036 nan 4.420 nan 0.000 0.257 13 P C 0.466 177.765 177.300 -0.002 0.000 1.281 13 P CA 0.201 63.279 63.100 -0.037 0.000 0.826 13 P CB 0.657 32.312 31.700 -0.076 0.000 1.237 14 Q N 0.177 119.908 119.800 -0.116 0.000 2.123 14 Q HA -0.006 4.339 4.340 0.007 0.000 0.199 14 Q C 0.804 176.929 176.000 0.209 0.000 0.966 14 Q CA 1.179 56.965 55.803 -0.028 0.000 0.845 14 Q CB -0.265 28.426 28.738 -0.078 0.000 0.907 14 Q HN 0.188 nan 8.270 nan 0.000 0.439 15 D N -0.319 120.177 120.400 0.159 0.000 2.462 15 D HA 0.287 4.931 4.640 0.007 0.000 0.245 15 D C -1.246 175.125 176.300 0.118 0.000 1.122 15 D CA -0.591 53.474 54.000 0.108 0.000 0.864 15 D CB 0.402 41.248 40.800 0.077 0.000 1.098 15 D HN -0.030 nan 8.370 nan 0.000 0.541 16 F N 0.987 120.953 119.950 0.027 0.000 2.640 16 F HA 0.612 5.145 4.527 0.011 0.000 0.324 16 F C -0.451 175.301 175.800 -0.080 0.000 1.077 16 F CA -1.187 56.795 58.000 -0.030 0.000 0.965 16 F CB 1.005 39.984 39.000 -0.035 0.000 1.351 16 F HN -0.081 nan 8.300 nan 0.000 0.487 17 N N 0.438 119.196 118.700 0.097 0.000 2.405 17 N HA 0.634 5.379 4.740 0.007 0.000 0.299 17 N C -1.526 173.956 175.510 -0.048 0.000 1.075 17 N CA -0.555 52.461 53.050 -0.056 0.000 0.884 17 N CB 2.457 40.896 38.487 -0.081 0.000 1.194 17 N HN 0.509 nan 8.380 nan 0.000 0.491 18 V N 2.417 122.242 119.914 -0.149 0.000 2.531 18 V HA 0.464 4.588 4.120 0.007 0.000 0.301 18 V C 0.075 175.952 176.094 -0.363 0.000 1.034 18 V CA -0.712 61.452 62.300 -0.227 0.000 0.865 18 V CB 1.714 33.469 31.823 -0.113 0.000 0.995 18 V HN 0.504 nan 8.190 nan 0.000 0.424 19 I N 5.458 125.633 120.570 -0.657 0.000 2.331 19 I HA 0.359 4.534 4.170 0.007 0.000 0.292 19 I C -0.351 175.497 176.117 -0.448 0.000 0.998 19 I CA -0.536 60.374 61.300 -0.651 0.000 1.267 19 I CB 1.351 38.716 38.000 -1.059 0.000 1.386 19 I HN 0.350 nan 8.210 nan 0.000 0.476 20 I N 6.537 126.960 120.570 -0.245 0.000 2.441 20 I HA 0.111 4.286 4.170 0.007 0.000 0.287 20 I C 1.078 177.158 176.117 -0.061 0.000 1.049 20 I CA 0.406 61.630 61.300 -0.127 0.000 1.381 20 I CB 0.882 38.828 38.000 -0.092 0.000 1.409 20 I HN 0.734 nan 8.210 nan 0.000 0.523 21 E N 5.233 125.445 120.200 0.019 0.000 2.256 21 E HA 0.298 4.652 4.350 0.007 0.000 0.198 21 E C -0.158 176.462 176.600 0.035 0.000 0.908 21 E CA 0.522 56.972 56.400 0.083 0.000 0.915 21 E CB 0.710 30.537 29.700 0.211 0.000 0.890 21 E HN 0.468 nan 8.360 nan 0.000 0.484 22 I N 2.334 122.907 120.570 0.005 0.000 2.468 22 I HA 0.293 4.467 4.170 0.007 0.000 0.284 22 I C -2.666 173.404 176.117 -0.078 0.000 1.038 22 I CA -2.558 58.687 61.300 -0.092 0.000 1.083 22 I CB 2.053 39.831 38.000 -0.371 0.000 1.223 22 I HN -0.241 nan 8.210 nan 0.000 0.443 23 P HA 0.131 nan 4.420 nan 0.000 0.271 23 P C -0.249 177.052 177.300 0.002 0.000 1.218 23 P CA -0.266 62.822 63.100 -0.018 0.000 0.780 23 P CB 0.705 32.397 31.700 -0.014 0.000 0.901 24 A N 3.025 125.856 122.820 0.018 0.000 2.540 24 A HA 0.036 4.360 4.320 0.007 0.000 0.239 24 A C 0.740 178.340 177.584 0.027 0.000 1.061 24 A CA 0.441 52.492 52.037 0.023 0.000 0.758 24 A CB -0.559 18.451 19.000 0.017 0.000 0.991 24 A HN 0.637 nan 8.150 nan 0.000 0.502 25 Q N -0.703 119.110 119.800 0.023 0.000 2.374 25 Q HA -0.170 4.175 4.340 0.007 0.000 0.218 25 Q C 0.560 176.589 176.000 0.049 0.000 0.691 25 Q CA 1.347 57.168 55.803 0.030 0.000 1.340 25 Q CB -2.855 25.902 28.738 0.032 0.000 1.498 25 Q HN 1.356 nan 8.270 nan 0.000 0.739 26 S N -0.362 115.371 115.700 0.056 0.000 2.593 26 S HA 0.379 4.853 4.470 0.007 0.000 0.269 26 S C 0.424 175.077 174.600 0.088 0.000 1.334 26 S CA -0.665 57.572 58.200 0.063 0.000 1.015 26 S CB 1.406 64.635 63.200 0.049 0.000 0.912 26 S HN 0.195 nan 8.310 nan 0.000 0.541 27 E N 2.072 122.326 120.200 0.090 0.000 2.459 27 E HA 0.051 4.406 4.350 0.007 0.000 0.264 27 E C -1.938 174.731 176.600 0.116 0.000 1.055 27 E CA -1.126 55.337 56.400 0.105 0.000 0.957 27 E CB 0.087 29.853 29.700 0.109 0.000 0.952 27 E HN 0.508 nan 8.360 nan 0.000 0.448 28 P HA 0.057 nan 4.420 nan 0.000 0.230 28 P C -1.051 176.275 177.300 0.044 0.000 1.791 28 P CA 0.206 63.388 63.100 0.137 0.000 1.020 28 P CB -0.107 31.685 31.700 0.152 0.000 1.977 29 V N 2.258 122.151 119.914 -0.035 0.000 2.483 29 V HA 0.288 4.412 4.120 0.007 0.000 0.297 29 V C 0.420 176.407 176.094 -0.178 0.000 1.027 29 V CA -0.901 61.195 62.300 -0.340 0.000 0.855 29 V CB 2.479 33.981 31.823 -0.536 0.000 0.995 29 V HN 0.164 nan 8.190 nan 0.000 0.424 30 K N 4.094 124.361 120.400 -0.221 0.000 2.276 30 K HA 0.475 4.800 4.320 0.007 0.000 0.285 30 K C -1.558 174.868 176.600 -0.291 0.000 1.062 30 K CA -0.297 55.930 56.287 -0.100 0.000 0.918 30 K CB 0.553 33.072 32.500 0.032 0.000 1.055 30 K HN 0.627 nan 8.250 nan 0.000 0.477 31 Y N 2.121 122.386 120.300 -0.059 0.000 2.409 31 Y HA 0.288 4.842 4.550 0.007 0.000 0.339 31 Y C -0.268 175.645 175.900 0.022 0.000 1.033 31 Y CA -0.742 57.346 58.100 -0.020 0.000 1.094 31 Y CB 2.057 40.510 38.460 -0.012 0.000 1.210 31 Y HN 0.610 nan 8.280 nan 0.000 0.456 32 E N 1.580 121.878 120.200 0.163 0.000 2.256 32 E HA 0.701 5.055 4.350 0.007 0.000 0.268 32 E C -1.327 175.331 176.600 0.096 0.000 0.877 32 E CA -0.761 55.703 56.400 0.107 0.000 0.757 32 E CB 1.415 31.150 29.700 0.059 0.000 1.183 32 E HN 0.705 nan 8.360 nan 0.000 0.418 33 A N 4.126 126.961 122.820 0.024 0.000 2.477 33 A HA 0.171 4.495 4.320 0.007 0.000 0.246 33 A C -0.104 177.525 177.584 0.075 0.000 1.078 33 A CA 0.008 52.102 52.037 0.095 0.000 0.770 33 A CB 0.202 19.137 19.000 -0.108 0.000 1.011 33 A HN 0.653 nan 8.150 nan 0.000 0.494 34 D N 2.189 122.703 120.400 0.191 0.000 2.380 34 D HA 0.231 4.875 4.640 0.007 0.000 0.230 34 D C 0.679 177.082 176.300 0.170 0.000 1.154 34 D CA -0.238 53.831 54.000 0.115 0.000 0.859 34 D CB 0.908 41.756 40.800 0.080 0.000 1.045 34 D HN 0.448 nan 8.370 nan 0.000 0.495 35 K N 2.357 122.844 120.400 0.145 0.000 2.097 35 K HA -0.039 4.285 4.320 0.007 0.000 0.205 35 K C 1.893 178.577 176.600 0.140 0.000 1.050 35 K CA 1.095 57.529 56.287 0.244 0.000 0.938 35 K CB -0.012 32.588 32.500 0.167 0.000 0.718 35 K HN 0.457 nan 8.250 nan 0.000 0.442 36 A N 0.897 123.765 122.820 0.080 0.000 1.859 36 A HA -0.191 4.134 4.320 0.007 0.000 0.217 36 A C 2.055 179.628 177.584 -0.018 0.000 1.198 36 A CA 1.660 53.718 52.037 0.036 0.000 0.629 36 A CB -0.831 18.185 19.000 0.026 0.000 0.830 36 A HN 0.226 nan 8.150 nan 0.000 0.446 37 L N -1.410 119.795 121.223 -0.031 0.000 2.395 37 L HA 0.139 4.484 4.340 0.007 0.000 0.218 37 L C 1.677 178.436 176.870 -0.186 0.000 1.130 37 L CA 0.523 55.321 54.840 -0.070 0.000 0.826 37 L CB -0.481 41.561 42.059 -0.028 0.000 0.941 37 L HN 0.672 nan 8.230 nan 0.000 0.451 38 G N 1.051 109.639 108.800 -0.354 0.000 2.221 38 G HA2 -0.266 3.698 3.960 0.007 0.000 0.265 38 G HA3 -0.266 3.698 3.960 0.007 0.000 0.265 38 G C -0.182 174.316 174.900 -0.670 0.000 1.041 38 G CA 0.128 44.650 45.100 -0.963 0.000 0.807 38 G HN 0.256 nan 8.290 nan 0.000 0.502 39 L N -1.103 120.017 121.223 -0.172 0.000 2.371 39 L HA 0.649 4.994 4.340 0.007 0.000 0.262 39 L C 0.567 177.604 176.870 0.279 0.000 1.006 39 L CA -1.307 53.582 54.840 0.081 0.000 0.818 39 L CB 1.895 43.981 42.059 0.045 0.000 1.354 39 L HN -0.027 nan 8.230 nan 0.000 0.415 40 L N 2.198 123.581 121.223 0.268 0.000 2.305 40 L HA 0.457 4.801 4.340 0.007 0.000 0.281 40 L C -0.557 176.478 176.870 0.275 0.000 1.085 40 L CA -0.639 54.366 54.840 0.275 0.000 0.813 40 L CB 1.550 43.724 42.059 0.190 0.000 1.157 40 L HN 0.259 nan 8.230 nan 0.000 0.436 41 V N 3.758 123.824 119.914 0.253 0.000 2.459 41 V HA 0.207 4.331 4.120 0.007 0.000 0.295 41 V C 0.243 176.387 176.094 0.082 0.000 1.029 41 V CA -0.811 61.585 62.300 0.161 0.000 0.874 41 V CB 2.023 33.899 31.823 0.088 0.000 0.985 41 V HN 0.404 nan 8.190 nan 0.000 0.438 42 V N 4.036 123.933 119.914 -0.029 0.000 2.420 42 V HA -0.000 4.124 4.120 0.007 0.000 0.274 42 V C 1.006 176.983 176.094 -0.195 0.000 1.003 42 V CA 0.581 62.688 62.300 -0.322 0.000 1.092 42 V CB 0.294 31.999 31.823 -0.197 0.000 1.002 42 V HN 1.022 nan 8.190 nan 0.000 0.473 43 D N 3.521 123.772 120.400 -0.249 0.000 2.269 43 D HA 0.099 4.744 4.640 0.007 0.000 0.220 43 D C 0.933 177.180 176.300 -0.090 0.000 0.962 43 D CA 0.579 54.512 54.000 -0.112 0.000 0.884 43 D CB 0.488 41.246 40.800 -0.070 0.000 1.023 43 D HN 0.459 nan 8.370 nan 0.000 0.484 44 R N -0.964 119.445 120.500 -0.152 0.000 2.561 44 R HA 0.291 4.636 4.340 0.007 0.000 0.266 44 R C -1.859 174.357 176.300 -0.140 0.000 1.091 44 R CA -0.502 55.563 56.100 -0.058 0.000 0.927 44 R CB 0.267 30.549 30.300 -0.029 0.000 1.240 44 R HN -0.151 nan 8.270 nan 0.000 0.449 45 F N 5.256 125.175 119.950 -0.051 0.000 2.434 45 F HA 0.374 4.905 4.527 0.007 0.000 0.358 45 F C 0.753 176.550 175.800 -0.005 0.000 1.136 45 F CA -0.352 57.636 58.000 -0.021 0.000 1.157 45 F CB 0.411 39.401 39.000 -0.017 0.000 1.167 45 F HN 0.324 nan 8.300 nan 0.000 0.539 46 I N 3.795 124.431 120.570 0.110 0.000 2.978 46 I HA -0.144 4.030 4.170 0.007 0.000 0.293 46 I C 1.694 177.855 176.117 0.074 0.000 1.218 46 I CA 0.507 61.856 61.300 0.082 0.000 1.393 46 I CB 0.041 38.120 38.000 0.132 0.000 1.394 46 I HN 0.849 nan 8.210 nan 0.000 0.541 47 G N 4.293 113.103 108.800 0.017 0.000 2.432 47 G HA2 -0.247 3.717 3.960 0.007 0.000 0.219 47 G HA3 -0.247 3.717 3.960 0.007 0.000 0.219 47 G C 1.524 176.433 174.900 0.015 0.000 1.135 47 G CA 1.108 46.217 45.100 0.014 0.000 0.767 47 G HN 0.705 nan 8.290 nan 0.000 0.550 48 T N -2.288 112.266 114.554 0.000 0.000 3.085 48 T HA 0.319 4.673 4.350 0.007 0.000 0.263 48 T C 2.028 176.760 174.700 0.053 0.000 1.127 48 T CA 0.969 63.078 62.100 0.013 0.000 1.103 48 T CB -0.113 68.748 68.868 -0.012 0.000 0.921 48 T HN 1.292 nan 8.240 nan 0.000 0.510 49 G N 1.534 110.381 108.800 0.078 0.000 2.166 49 G HA2 -0.290 3.674 3.960 0.007 0.000 0.260 49 G HA3 -0.290 3.674 3.960 0.007 0.000 0.260 49 G C 0.049 175.024 174.900 0.125 0.000 0.986 49 G CA 0.463 45.627 45.100 0.107 0.000 0.683 49 G HN 0.596 nan 8.290 nan 0.000 0.527 50 M N 0.147 119.832 119.600 0.141 0.000 2.233 50 M HA 0.383 4.867 4.480 0.007 0.000 0.350 50 M C 1.049 177.510 176.300 0.269 0.000 1.176 50 M CA 0.095 55.515 55.300 0.201 0.000 1.150 50 M CB 0.697 33.424 32.600 0.211 0.000 1.530 50 M HN 0.161 nan 8.290 nan 0.000 0.459 51 R N 1.505 122.112 120.500 0.177 0.000 2.540 51 R HA 0.361 4.706 4.340 0.007 0.000 0.287 51 R C -1.287 174.852 176.300 -0.267 0.000 0.980 51 R CA -0.804 55.346 56.100 0.083 0.000 0.966 51 R CB 0.897 31.231 30.300 0.057 0.000 1.106 51 R HN 0.532 nan 8.270 nan 0.000 0.480 52 Y N 2.898 122.919 120.300 -0.465 0.000 2.729 52 Y HA -0.012 4.542 4.550 0.006 0.000 0.331 52 Y C -0.997 174.584 175.900 -0.532 0.000 1.208 52 Y CA -1.023 56.559 58.100 -0.863 0.000 1.521 52 Y CB 0.481 38.671 38.460 -0.450 0.000 1.233 52 Y HN 0.455 nan 8.280 nan 0.000 0.539 53 P HA 0.008 nan 4.420 nan 0.000 0.249 53 P C -0.300 176.953 177.300 -0.078 0.000 1.229 53 P CA 0.801 63.779 63.100 -0.203 0.000 0.788 53 P CB 0.694 32.285 31.700 -0.180 0.000 1.072 54 V N -0.054 119.838 119.914 -0.037 0.000 3.188 54 V HA 0.232 4.356 4.120 0.007 0.000 0.305 54 V C -0.190 175.958 176.094 0.090 0.000 1.232 54 V CA -1.046 61.279 62.300 0.040 0.000 1.043 54 V CB 2.384 34.255 31.823 0.080 0.000 1.068 54 V HN -0.085 nan 8.190 nan 0.000 0.439 55 N N 1.233 119.976 118.700 0.071 0.000 2.479 55 N HA 0.225 4.969 4.740 0.007 0.000 0.257 55 N C -1.292 174.298 175.510 0.132 0.000 1.232 55 N CA 0.090 53.179 53.050 0.064 0.000 0.920 55 N CB 1.031 39.530 38.487 0.021 0.000 1.105 55 N HN 0.680 nan 8.380 nan 0.000 0.444 56 Y N -0.232 120.035 120.300 -0.055 0.000 2.376 56 Y HA 0.573 5.128 4.550 0.007 0.000 0.340 56 Y C 0.142 176.033 175.900 -0.015 0.000 0.965 56 Y CA -0.369 57.720 58.100 -0.018 0.000 1.078 56 Y CB 1.233 39.598 38.460 -0.158 0.000 1.193 56 Y HN 0.614 nan 8.280 nan 0.000 0.452 57 G N 3.829 112.383 108.800 -0.410 0.000 2.706 57 G HA2 0.531 4.495 3.960 0.007 0.000 0.307 57 G HA3 0.531 4.495 3.960 0.007 0.000 0.307 57 G C -1.995 172.783 174.900 -0.204 0.000 1.307 57 G CA -0.674 44.297 45.100 -0.216 0.000 0.790 57 G HN 0.774 nan 8.290 nan 0.000 0.503 58 F N -1.479 118.316 119.950 -0.258 0.000 2.613 58 F HA 0.812 5.342 4.527 0.005 0.000 0.314 58 F C -0.915 174.791 175.800 -0.156 0.000 1.075 58 F CA -1.609 56.264 58.000 -0.213 0.000 0.945 58 F CB 1.508 40.404 39.000 -0.173 0.000 1.310 58 F HN 0.372 nan 8.300 nan 0.000 0.467 59 I N 4.112 124.625 120.570 -0.095 0.000 2.304 59 I HA 0.305 4.480 4.170 0.007 0.000 0.291 59 I C -2.123 173.953 176.117 -0.068 0.000 1.018 59 I CA -2.093 59.112 61.300 -0.158 0.000 1.260 59 I CB 1.228 39.164 38.000 -0.107 0.000 1.390 59 I HN 0.349 nan 8.210 nan 0.000 0.475 60 P HA -0.030 nan 4.420 nan 0.000 0.270 60 P C -0.575 176.588 177.300 -0.228 0.000 1.223 60 P CA 0.054 63.130 63.100 -0.041 0.000 0.785 60 P CB 0.469 32.115 31.700 -0.089 0.000 0.923 61 Q N -2.407 117.072 119.800 -0.536 0.000 2.475 61 Q HA -0.154 4.190 4.340 0.007 0.000 0.280 61 Q C -0.143 175.283 176.000 -0.957 0.000 1.234 61 Q CA 1.072 56.051 55.803 -1.374 0.000 0.873 61 Q CB -2.408 25.916 28.738 -0.690 0.000 1.256 61 Q HN 0.788 nan 8.270 nan 0.000 0.475 62 T N -2.407 111.851 114.554 -0.492 0.000 2.906 62 T HA 0.771 5.125 4.350 0.007 0.000 0.295 62 T C -0.967 173.817 174.700 0.141 0.000 1.075 62 T CA -1.077 60.979 62.100 -0.073 0.000 1.005 62 T CB 2.429 71.271 68.868 -0.044 0.000 1.136 62 T HN 0.151 nan 8.240 nan 0.000 0.498 63 L N 1.487 122.829 121.223 0.199 0.000 2.491 63 L HA 0.694 5.038 4.340 0.007 0.000 0.267 63 L C -0.214 176.713 176.870 0.096 0.000 0.971 63 L CA -0.246 54.704 54.840 0.183 0.000 0.857 63 L CB 1.753 43.954 42.059 0.237 0.000 1.226 63 L HN 0.936 nan 8.230 nan 0.000 0.408 64 S N 2.112 117.848 115.700 0.060 0.000 2.681 64 S HA 0.555 5.029 4.470 0.007 0.000 0.270 64 S C 1.348 175.964 174.600 0.027 0.000 1.209 64 S CA 0.189 58.407 58.200 0.030 0.000 0.988 64 S CB 1.294 64.502 63.200 0.014 0.000 1.006 64 S HN 0.923 nan 8.310 nan 0.000 0.558 65 G N 1.216 110.024 108.800 0.012 0.000 2.476 65 G HA2 -0.271 3.693 3.960 0.007 0.000 0.218 65 G HA3 -0.271 3.693 3.960 0.007 0.000 0.218 65 G C 0.830 175.732 174.900 0.003 0.000 1.164 65 G CA 1.432 46.535 45.100 0.006 0.000 0.768 65 G HN 0.886 nan 8.290 nan 0.000 0.560 66 D N -0.427 119.973 120.400 0.000 0.000 2.389 66 D HA 0.190 4.834 4.640 0.007 0.000 0.221 66 D C 1.836 178.139 176.300 0.005 0.000 0.974 66 D CA 1.370 55.367 54.000 -0.005 0.000 0.923 66 D CB -0.540 40.255 40.800 -0.009 0.000 0.892 66 D HN 0.668 nan 8.370 nan 0.000 0.518 67 G N -0.621 108.190 108.800 0.018 0.000 2.258 67 G HA2 -0.271 3.693 3.960 0.007 0.000 0.233 67 G HA3 -0.271 3.693 3.960 0.007 0.000 0.233 67 G C 0.013 174.935 174.900 0.036 0.000 1.006 67 G CA 0.101 45.219 45.100 0.030 0.000 0.620 67 G HN 0.463 nan 8.290 nan 0.000 0.511 68 D N 2.633 123.050 120.400 0.028 0.000 2.357 68 D HA 0.473 5.117 4.640 0.007 0.000 0.242 68 D C -1.325 174.995 176.300 0.033 0.000 1.153 68 D CA -1.078 52.934 54.000 0.021 0.000 0.918 68 D CB 1.142 41.962 40.800 0.035 0.000 1.181 68 D HN 0.227 nan 8.370 nan 0.000 0.435 69 P HA -0.020 nan 4.420 nan 0.000 0.272 69 P C -0.392 176.934 177.300 0.044 0.000 1.254 69 P CA -0.401 62.732 63.100 0.055 0.000 0.795 69 P CB 0.431 32.187 31.700 0.094 0.000 1.022 70 V N 2.008 121.938 119.914 0.026 0.000 2.493 70 V HA -0.032 4.092 4.120 0.007 0.000 0.292 70 V C 0.649 176.729 176.094 -0.023 0.000 1.016 70 V CA 0.841 63.127 62.300 -0.023 0.000 1.097 70 V CB -0.839 30.934 31.823 -0.084 0.000 0.947 70 V HN 0.465 nan 8.190 nan 0.000 0.479 71 D N 3.914 124.285 120.400 -0.048 0.000 2.175 71 D HA 0.587 5.231 4.640 0.007 0.000 0.248 71 D C -0.409 175.780 176.300 -0.184 0.000 1.047 71 D CA -0.108 53.810 54.000 -0.137 0.000 0.883 71 D CB 2.223 42.985 40.800 -0.064 0.000 1.180 71 D HN 0.296 nan 8.370 nan 0.000 0.438 72 V N 2.011 121.751 119.914 -0.291 0.000 2.760 72 V HA 0.340 4.464 4.120 0.007 0.000 0.309 72 V C -0.166 175.850 176.094 -0.130 0.000 1.077 72 V CA -0.894 61.316 62.300 -0.150 0.000 0.910 72 V CB 2.025 33.805 31.823 -0.073 0.000 1.008 72 V HN 0.322 nan 8.190 nan 0.000 0.424 73 L N 4.393 125.637 121.223 0.035 0.000 2.264 73 L HA 0.635 4.979 4.340 0.007 0.000 0.289 73 L C -0.643 176.279 176.870 0.086 0.000 1.044 73 L CA -0.664 54.258 54.840 0.136 0.000 0.807 73 L CB 1.452 43.656 42.059 0.242 0.000 1.192 73 L HN 0.359 nan 8.230 nan 0.000 0.425 74 V N 4.996 124.943 119.914 0.056 0.000 2.384 74 V HA 0.397 4.521 4.120 0.007 0.000 0.287 74 V C 0.254 176.359 176.094 0.018 0.000 1.020 74 V CA -0.391 61.922 62.300 0.021 0.000 0.850 74 V CB 1.894 33.707 31.823 -0.018 0.000 0.987 74 V HN 0.533 nan 8.190 nan 0.000 0.436 75 I N 5.432 126.006 120.570 0.007 0.000 2.371 75 I HA 0.529 4.704 4.170 0.007 0.000 0.290 75 I C 0.523 176.627 176.117 -0.022 0.000 1.028 75 I CA 0.326 61.621 61.300 -0.007 0.000 1.345 75 I CB 1.464 39.451 38.000 -0.021 0.000 1.407 75 I HN 0.819 nan 8.210 nan 0.000 0.501 76 T N 2.687 117.227 114.554 -0.022 0.000 2.883 76 T HA 0.447 4.801 4.350 0.007 0.000 0.301 76 T C -2.130 172.534 174.700 -0.060 0.000 1.158 76 T CA -1.300 60.785 62.100 -0.023 0.000 1.007 76 T CB 1.914 70.786 68.868 0.007 0.000 1.186 76 T HN 0.338 nan 8.240 nan 0.000 0.499 77 P HA 0.287 nan 4.420 nan 0.000 0.236 77 P C -0.618 176.353 177.300 -0.548 0.000 1.177 77 P CA 0.277 63.206 63.100 -0.285 0.000 0.773 77 P CB -0.052 31.478 31.700 -0.284 0.000 0.878 78 F N -0.362 119.586 119.950 -0.004 0.000 2.578 78 F HA 0.446 4.977 4.527 0.007 0.000 0.311 78 F C -2.428 173.366 175.800 -0.009 0.000 1.094 78 F CA -2.855 55.142 58.000 -0.004 0.000 0.923 78 F CB 1.205 40.201 39.000 -0.007 0.000 1.230 78 F HN -0.392 nan 8.300 nan 0.000 0.450 79 P HA 0.153 nan 4.420 nan 0.000 0.266 79 P C -0.602 176.743 177.300 0.075 0.000 1.195 79 P CA 0.070 63.224 63.100 0.090 0.000 0.768 79 P CB 0.518 32.262 31.700 0.073 0.000 0.838 80 L N 2.457 123.700 121.223 0.033 0.000 2.421 80 L HA 0.296 4.640 4.340 0.007 0.000 0.263 80 L C 0.622 177.485 176.870 -0.013 0.000 1.122 80 L CA -1.042 53.801 54.840 0.006 0.000 0.804 80 L CB 0.361 42.411 42.059 -0.015 0.000 1.150 80 L HN 0.272 nan 8.230 nan 0.000 0.457 81 L N 2.431 123.640 121.223 -0.024 0.000 2.410 81 L HA 0.327 4.672 4.340 0.007 0.000 0.273 81 L C 0.415 177.255 176.870 -0.050 0.000 1.152 81 L CA 0.143 54.962 54.840 -0.035 0.000 0.855 81 L CB 0.783 42.823 42.059 -0.031 0.000 1.129 81 L HN 0.662 nan 8.230 nan 0.000 0.463 82 A N 4.126 126.904 122.820 -0.070 0.000 2.546 82 A HA 0.438 4.762 4.320 0.007 0.000 0.243 82 A C 1.393 178.944 177.584 -0.055 0.000 1.063 82 A CA 0.476 52.459 52.037 -0.090 0.000 0.757 82 A CB -0.745 18.146 19.000 -0.182 0.000 0.991 82 A HN 1.990 nan 8.150 nan 0.000 0.503 83 G N 1.469 110.246 108.800 -0.039 0.000 2.176 83 G HA2 -0.194 3.770 3.960 0.007 0.000 0.253 83 G HA3 -0.194 3.770 3.960 0.007 0.000 0.253 83 G C 0.641 175.542 174.900 0.001 0.000 0.979 83 G CA 0.972 46.083 45.100 0.018 0.000 0.641 83 G HN 2.153 nan 8.290 nan 0.000 0.530 84 S N -1.102 114.574 115.700 -0.040 0.000 2.645 84 S HA 0.750 5.224 4.470 0.007 0.000 0.266 84 S C 0.183 174.725 174.600 -0.097 0.000 1.258 84 S CA 0.020 58.192 58.200 -0.048 0.000 0.990 84 S CB 2.438 65.611 63.200 -0.045 0.000 0.967 84 S HN 1.663 nan 8.310 nan 0.000 0.556 85 V N 0.774 120.634 119.914 -0.090 0.000 2.680 85 V HA 0.812 4.936 4.120 0.007 0.000 0.309 85 V C -0.981 175.043 176.094 -0.116 0.000 1.052 85 V CA -0.663 61.559 62.300 -0.130 0.000 0.908 85 V CB 1.743 33.495 31.823 -0.118 0.000 1.001 85 V HN 0.966 nan 8.190 nan 0.000 0.431 86 V N 7.308 127.134 119.914 -0.146 0.000 2.709 86 V HA 0.675 4.799 4.120 0.007 0.000 0.308 86 V C -0.295 175.672 176.094 -0.211 0.000 1.062 86 V CA -0.867 61.341 62.300 -0.153 0.000 0.901 86 V CB 2.101 33.837 31.823 -0.145 0.000 1.003 86 V HN 0.981 nan 8.190 nan 0.000 0.425 87 R N 4.036 124.400 120.500 -0.226 0.000 2.442 87 R HA 0.682 5.026 4.340 0.007 0.000 0.291 87 R C -0.120 175.761 176.300 -0.698 0.000 1.069 87 R CA 0.279 56.172 56.100 -0.345 0.000 1.022 87 R CB 1.192 31.398 30.300 -0.157 0.000 0.976 87 R HN 0.891 nan 8.270 nan 0.000 0.443 88 A N 3.337 125.596 122.820 -0.935 0.000 2.515 88 A HA 0.685 5.009 4.320 0.007 0.000 0.296 88 A C -0.698 176.166 177.584 -1.201 0.000 1.094 88 A CA -0.973 50.442 52.037 -1.036 0.000 0.718 88 A CB 1.727 20.262 19.000 -0.774 0.000 1.307 88 A HN 0.792 nan 8.150 nan 0.000 0.408 89 R N 0.533 120.647 120.500 -0.645 0.000 2.803 89 R HA 0.833 5.178 4.340 0.007 0.000 0.276 89 R C -0.283 176.067 176.300 0.083 0.000 0.978 89 R CA -0.344 55.630 56.100 -0.211 0.000 0.939 89 R CB 1.911 32.240 30.300 0.049 0.000 1.179 89 R HN 0.971 nan 8.270 nan 0.000 0.472 90 A N 2.664 125.699 122.820 0.357 0.000 2.327 90 A HA 0.378 4.702 4.320 0.007 0.000 0.283 90 A C 0.578 178.212 177.584 0.083 0.000 1.127 90 A CA -0.845 51.358 52.037 0.276 0.000 0.810 90 A CB 0.399 19.508 19.000 0.181 0.000 1.066 90 A HN 0.864 nan 8.150 nan 0.000 0.492 91 L N 1.390 122.643 121.223 0.050 0.000 2.470 91 L HA 0.395 4.739 4.340 0.007 0.000 0.219 91 L C 1.259 178.121 176.870 -0.014 0.000 1.071 91 L CA 0.848 55.690 54.840 0.003 0.000 0.850 91 L CB 0.011 42.066 42.059 -0.007 0.000 1.040 91 L HN 0.979 nan 8.230 nan 0.000 0.475 92 G N -0.563 108.241 108.800 0.007 0.000 2.398 92 G HA2 0.249 4.213 3.960 0.007 0.000 0.251 92 G HA3 0.249 4.213 3.960 0.007 0.000 0.251 92 G C -1.694 173.247 174.900 0.068 0.000 1.277 92 G CA -0.664 44.451 45.100 0.024 0.000 0.927 92 G HN -0.217 nan 8.290 nan 0.000 0.477 93 M N 0.127 119.804 119.600 0.128 0.000 2.386 93 M HA 0.568 5.053 4.480 0.007 0.000 0.293 93 M C -1.372 175.020 176.300 0.154 0.000 1.120 93 M CA -0.815 54.539 55.300 0.090 0.000 0.909 93 M CB 1.503 34.117 32.600 0.023 0.000 1.661 93 M HN 0.668 nan 8.290 nan 0.000 0.452 94 L N 4.025 125.246 121.223 -0.003 0.000 2.262 94 L HA 0.452 4.796 4.340 0.007 0.000 0.288 94 L C -0.498 176.199 176.870 -0.289 0.000 1.035 94 L CA 0.042 54.683 54.840 -0.331 0.000 0.820 94 L CB 0.418 42.163 42.059 -0.523 0.000 1.204 94 L HN 0.548 nan 8.230 nan 0.000 0.424 95 K N 6.789 127.029 120.400 -0.267 0.000 2.297 95 K HA 0.606 4.931 4.320 0.007 0.000 0.286 95 K C -0.753 175.732 176.600 -0.192 0.000 1.053 95 K CA 0.111 56.292 56.287 -0.176 0.000 0.940 95 K CB 0.901 33.336 32.500 -0.110 0.000 1.019 95 K HN 0.644 nan 8.250 nan 0.000 0.475 96 M N 0.901 120.414 119.600 -0.145 0.000 2.622 96 M HA 0.304 4.788 4.480 0.007 0.000 0.276 96 M C -0.736 175.534 176.300 -0.051 0.000 1.265 96 M CA -0.950 54.287 55.300 -0.105 0.000 0.850 96 M CB 2.658 35.169 32.600 -0.148 0.000 1.720 96 M HN 0.680 nan 8.290 nan 0.000 0.465 97 T N -1.897 112.663 114.554 0.009 0.000 2.906 97 T HA 0.819 5.173 4.350 0.007 0.000 0.295 97 T C -1.419 173.255 174.700 -0.044 0.000 1.061 97 T CA -0.766 61.339 62.100 0.008 0.000 1.000 97 T CB 2.123 71.046 68.868 0.092 0.000 1.103 97 T HN 0.743 nan 8.240 nan 0.000 0.486 98 D N -0.061 120.162 120.400 -0.296 0.000 2.687 98 D HA 0.298 4.942 4.640 0.007 0.000 0.264 98 D C 1.298 176.809 176.300 -1.316 0.000 1.091 98 D CA -0.742 52.824 54.000 -0.723 0.000 1.123 98 D CB 0.466 41.015 40.800 -0.418 0.000 1.407 98 D HN 0.533 nan 8.370 nan 0.000 0.591 99 E N -0.002 119.154 120.200 -1.739 0.000 2.273 99 E HA -0.176 4.178 4.350 0.007 0.000 0.198 99 E C 0.694 176.988 176.600 -0.511 0.000 1.002 99 E CA 1.378 56.993 56.400 -1.308 0.000 0.828 99 E CB -0.484 28.642 29.700 -0.956 0.000 0.747 99 E HN 0.288 nan 8.360 nan 0.000 0.491 100 S N -0.347 115.110 115.700 -0.406 0.000 2.502 100 S HA 0.450 4.924 4.470 0.007 0.000 0.215 100 S C 0.727 175.239 174.600 -0.146 0.000 1.009 100 S CA 0.226 58.301 58.200 -0.209 0.000 0.908 100 S CB 0.923 64.023 63.200 -0.165 0.000 0.801 100 S HN 0.755 nan 8.310 nan 0.000 0.505 101 G N 1.141 109.840 108.800 -0.168 0.000 2.302 101 G HA2 0.132 4.096 3.960 0.007 0.000 0.264 101 G HA3 0.132 4.096 3.960 0.007 0.000 0.264 101 G C -0.570 174.281 174.900 -0.081 0.000 1.335 101 G CA -0.503 44.543 45.100 -0.089 0.000 0.982 101 G HN 0.696 nan 8.290 nan 0.000 0.473 102 V N -1.564 118.322 119.914 -0.047 0.000 2.901 102 V HA 0.546 4.670 4.120 0.007 0.000 0.307 102 V C 0.281 176.343 176.094 -0.054 0.000 1.084 102 V CA 1.504 63.779 62.300 -0.041 0.000 1.184 102 V CB 1.607 33.412 31.823 -0.030 0.000 0.941 102 V HN 1.154 nan 8.190 nan 0.000 0.493 103 D N 2.203 122.567 120.400 -0.060 0.000 3.216 103 D HA 0.461 5.105 4.640 0.007 0.000 0.348 103 D C 0.066 176.310 176.300 -0.094 0.000 1.407 103 D CA 0.368 54.330 54.000 -0.064 0.000 0.744 103 D CB 0.173 40.930 40.800 -0.071 0.000 1.264 103 D HN 1.161 nan 8.370 nan 0.000 0.543 104 A N 1.286 124.056 122.820 -0.083 0.000 2.388 104 A HA 0.625 4.949 4.320 0.007 0.000 0.257 104 A C 0.035 177.558 177.584 -0.102 0.000 1.095 104 A CA -0.183 51.790 52.037 -0.106 0.000 0.791 104 A CB 0.589 19.542 19.000 -0.077 0.000 1.029 104 A HN 0.109 nan 8.150 nan 0.000 0.489 105 K N 2.013 122.332 120.400 -0.135 0.000 2.345 105 K HA 0.423 4.747 4.320 0.007 0.000 0.255 105 K C -1.037 175.528 176.600 -0.058 0.000 0.934 105 K CA -0.457 55.770 56.287 -0.099 0.000 0.801 105 K CB 2.183 34.589 32.500 -0.157 0.000 1.137 105 K HN 0.678 nan 8.250 nan 0.000 0.424 106 L N 1.991 123.184 121.223 -0.049 0.000 2.395 106 L HA 0.279 4.623 4.340 0.007 0.000 0.269 106 L C -0.639 176.255 176.870 0.040 0.000 1.133 106 L CA -0.641 54.181 54.840 -0.029 0.000 0.812 106 L CB 1.028 43.024 42.059 -0.105 0.000 1.125 106 L HN 0.240 nan 8.230 nan 0.000 0.452 107 V N 4.360 124.325 119.914 0.086 0.000 2.417 107 V HA 0.805 4.929 4.120 0.007 0.000 0.291 107 V C 0.041 176.200 176.094 0.108 0.000 1.024 107 V CA -0.283 62.088 62.300 0.119 0.000 0.861 107 V CB 1.048 32.967 31.823 0.161 0.000 0.985 107 V HN 0.905 nan 8.190 nan 0.000 0.436 108 A N 4.370 127.252 122.820 0.105 0.000 2.569 108 A HA 1.014 5.339 4.320 0.007 0.000 0.290 108 A C -0.821 176.777 177.584 0.023 0.000 1.136 108 A CA -0.486 51.619 52.037 0.113 0.000 0.710 108 A CB 2.333 21.475 19.000 0.237 0.000 1.303 108 A HN 1.511 nan 8.150 nan 0.000 0.413 109 V N -2.969 116.925 119.914 -0.033 0.000 3.130 109 V HA 0.838 4.962 4.120 0.007 0.000 0.310 109 V C -3.159 172.839 176.094 -0.160 0.000 1.158 109 V CA -2.596 59.661 62.300 -0.071 0.000 1.029 109 V CB 1.464 33.259 31.823 -0.047 0.000 1.057 109 V HN 0.663 nan 8.190 nan 0.000 0.436 110 P HA 0.295 nan 4.420 nan 0.000 0.273 110 P C -0.566 176.612 177.300 -0.203 0.000 1.250 110 P CA 0.034 62.998 63.100 -0.226 0.000 0.793 110 P CB 0.061 31.686 31.700 -0.125 0.000 1.011 111 H N -0.316 118.689 119.070 -0.108 0.000 2.771 111 H HA -0.011 4.549 4.556 0.006 0.000 0.364 111 H C 1.018 176.312 175.328 -0.056 0.000 1.133 111 H CA 0.087 56.084 56.048 -0.085 0.000 1.423 111 H CB 0.242 29.951 29.762 -0.087 0.000 1.425 111 H HN 0.426 nan 8.280 nan 0.000 0.606 112 D N 2.679 123.141 120.400 0.104 0.000 2.158 112 D HA -0.198 4.446 4.640 0.007 0.000 0.197 112 D C 2.244 178.563 176.300 0.031 0.000 0.995 112 D CA 1.849 55.874 54.000 0.041 0.000 0.846 112 D CB -0.198 40.616 40.800 0.023 0.000 0.941 112 D HN 0.714 nan 8.370 nan 0.000 0.456 113 K N 0.802 121.223 120.400 0.035 0.000 2.057 113 K HA -0.039 4.286 4.320 0.007 0.000 0.206 113 K C 2.358 178.970 176.600 0.021 0.000 1.050 113 K CA 1.135 57.433 56.287 0.018 0.000 0.935 113 K CB -1.112 31.391 32.500 0.006 0.000 0.715 113 K HN 0.118 nan 8.250 nan 0.000 0.439 114 V N -0.728 119.206 119.914 0.034 0.000 2.295 114 V HA -0.089 4.035 4.120 0.007 0.000 0.246 114 V C 1.634 177.734 176.094 0.011 0.000 1.049 114 V CA 1.276 63.586 62.300 0.016 0.000 1.024 114 V CB -0.096 31.729 31.823 0.003 0.000 0.648 114 V HN 0.717 nan 8.190 nan 0.000 0.447 115 C N 2.437 121.743 119.300 0.009 0.000 2.647 115 C HA 0.476 4.940 4.460 0.007 0.000 0.273 115 C C -0.986 174.009 174.990 0.009 0.000 1.088 115 C CA -1.444 57.580 59.018 0.009 0.000 1.529 115 C CB 0.442 28.179 27.740 -0.006 0.000 1.810 115 C HN 0.360 nan 8.230 nan 0.000 0.422 116 P HA -0.120 nan 4.420 nan 0.000 0.220 116 P C 1.425 178.728 177.300 0.005 0.000 1.148 116 P CA 1.488 64.593 63.100 0.009 0.000 0.803 116 P CB 0.067 31.773 31.700 0.011 0.000 0.782 117 M N -0.087 119.517 119.600 0.006 0.000 2.267 117 M HA -0.085 4.399 4.480 0.007 0.000 0.263 117 M C 1.627 177.918 176.300 -0.014 0.000 1.063 117 M CA 2.159 57.456 55.300 -0.004 0.000 1.090 117 M CB -1.824 30.771 32.600 -0.007 0.000 1.392 117 M HN 0.011 nan 8.290 nan 0.000 0.422 118 T N -3.218 111.327 114.554 -0.014 0.000 3.092 118 T HA 0.530 4.884 4.350 0.007 0.000 0.258 118 T C 1.677 176.368 174.700 -0.015 0.000 1.031 118 T CA 0.218 62.306 62.100 -0.021 0.000 0.925 118 T CB -0.179 68.673 68.868 -0.027 0.000 1.036 118 T HN 0.264 nan 8.240 nan 0.000 0.544 119 A N 3.605 126.420 122.820 -0.008 0.000 2.019 119 A HA -0.151 4.173 4.320 0.007 0.000 0.219 119 A C 2.358 179.938 177.584 -0.007 0.000 1.164 119 A CA 1.490 53.526 52.037 -0.003 0.000 0.644 119 A CB -0.673 18.328 19.000 0.001 0.000 0.805 119 A HN 0.722 nan 8.150 nan 0.000 0.449 120 N N 0.444 119.137 118.700 -0.012 0.000 2.512 120 N HA -0.049 4.696 4.740 0.007 0.000 0.183 120 N C 0.246 175.743 175.510 -0.022 0.000 1.073 120 N CA 0.400 53.440 53.050 -0.015 0.000 0.911 120 N CB -0.485 37.993 38.487 -0.016 0.000 0.964 120 N HN 0.469 nan 8.380 nan 0.000 0.447 121 L N 1.376 122.584 121.223 -0.025 0.000 2.334 121 L HA 0.245 4.589 4.340 0.007 0.000 0.286 121 L C 1.049 177.905 176.870 -0.024 0.000 1.108 121 L CA -0.435 54.384 54.840 -0.035 0.000 0.875 121 L CB 0.844 42.877 42.059 -0.044 0.000 1.246 121 L HN -0.135 nan 8.230 nan 0.000 0.439 122 K N 1.041 121.427 120.400 -0.024 0.000 2.242 122 K HA 0.140 4.464 4.320 0.007 0.000 0.200 122 K C 0.775 177.366 176.600 -0.016 0.000 1.050 122 K CA 0.402 56.682 56.287 -0.012 0.000 0.981 122 K CB 0.469 32.963 32.500 -0.010 0.000 0.795 122 K HN 0.661 nan 8.250 nan 0.000 0.477 123 S N -0.892 114.787 115.700 -0.036 0.000 2.671 123 S HA 0.285 4.759 4.470 0.007 0.000 0.277 123 S C 0.766 175.318 174.600 -0.079 0.000 1.165 123 S CA -0.792 57.381 58.200 -0.045 0.000 0.822 123 S CB 0.840 64.015 63.200 -0.041 0.000 1.150 123 S HN -0.087 nan 8.310 nan 0.000 0.479 124 I N 1.420 121.935 120.570 -0.092 0.000 2.315 124 I HA -0.160 4.015 4.170 0.007 0.000 0.251 124 I C 1.583 177.555 176.117 -0.242 0.000 1.125 124 I CA 1.841 63.035 61.300 -0.177 0.000 1.392 124 I CB -0.589 37.322 38.000 -0.149 0.000 1.065 124 I HN 0.736 nan 8.210 nan 0.000 0.424 125 D N 0.323 120.625 120.400 -0.164 0.000 2.264 125 D HA -0.156 4.488 4.640 0.007 0.000 0.208 125 D C 1.365 177.579 176.300 -0.143 0.000 0.966 125 D CA 1.108 55.013 54.000 -0.159 0.000 0.864 125 D CB -0.141 40.602 40.800 -0.095 0.000 0.933 125 D HN 0.483 nan 8.370 nan 0.000 0.499 126 D N 0.500 120.827 120.400 -0.122 0.000 2.317 126 D HA -0.029 4.615 4.640 0.007 0.000 0.211 126 D C 0.703 176.928 176.300 -0.124 0.000 0.966 126 D CA 0.125 54.066 54.000 -0.099 0.000 0.876 126 D CB 0.529 41.286 40.800 -0.071 0.000 0.927 126 D HN 0.024 nan 8.370 nan 0.000 0.519 127 V N 3.010 122.817 119.914 -0.180 0.000 2.599 127 V HA 0.026 4.150 4.120 0.007 0.000 0.300 127 V C -1.961 173.999 176.094 -0.224 0.000 1.034 127 V CA -1.067 61.106 62.300 -0.212 0.000 1.115 127 V CB 0.531 32.183 31.823 -0.285 0.000 0.934 127 V HN -0.061 nan 8.190 nan 0.000 0.485 128 P HA 0.041 nan 4.420 nan 0.000 0.264 128 P C 0.658 177.817 177.300 -0.236 0.000 1.183 128 P CA 0.405 63.403 63.100 -0.169 0.000 0.763 128 P CB 0.648 32.263 31.700 -0.142 0.000 0.807 129 A N 4.346 127.100 122.820 -0.110 0.000 1.903 129 A HA -0.274 4.050 4.320 0.007 0.000 0.219 129 A C 1.987 179.545 177.584 -0.044 0.000 1.191 129 A CA 2.377 54.371 52.037 -0.071 0.000 0.638 129 A CB -2.026 16.976 19.000 0.003 0.000 0.823 129 A HN 0.760 nan 8.150 nan 0.000 0.451 130 Y N -0.841 119.452 120.300 -0.012 0.000 2.224 130 Y HA -0.028 4.527 4.550 0.008 0.000 0.289 130 Y C 1.821 177.734 175.900 0.021 0.000 1.146 130 Y CA 1.316 59.419 58.100 0.005 0.000 1.182 130 Y CB -0.715 37.740 38.460 -0.007 0.000 0.983 130 Y HN 0.182 nan 8.280 nan 0.000 0.524 131 L N 1.042 121.639 121.223 -1.043 0.000 2.095 131 L HA 0.006 4.351 4.340 0.007 0.000 0.204 131 L C 2.141 178.881 176.870 -0.217 0.000 1.080 131 L CA 1.535 55.926 54.840 -0.748 0.000 0.759 131 L CB -0.656 40.874 42.059 -0.880 0.000 0.914 131 L HN 0.134 nan 8.230 nan 0.000 0.439 132 K N -0.358 119.928 120.400 -0.191 0.000 2.097 132 K HA -0.162 4.162 4.320 0.007 0.000 0.206 132 K C 1.672 178.450 176.600 0.297 0.000 1.049 132 K CA 1.551 57.859 56.287 0.034 0.000 0.933 132 K CB -0.256 32.068 32.500 -0.294 0.000 0.717 132 K HN 0.366 nan 8.250 nan 0.000 0.442 133 D N 0.619 121.118 120.400 0.164 0.000 2.144 133 D HA -0.150 4.494 4.640 0.007 0.000 0.200 133 D C 1.919 178.351 176.300 0.219 0.000 0.978 133 D CA 0.999 55.124 54.000 0.208 0.000 0.833 133 D CB -0.043 40.845 40.800 0.146 0.000 0.961 133 D HN 0.222 nan 8.370 nan 0.000 0.470 134 Q N -0.014 119.885 119.800 0.165 0.000 2.079 134 Q HA -0.078 4.266 4.340 0.007 0.000 0.200 134 Q C 2.281 178.415 176.000 0.222 0.000 0.974 134 Q CA 0.809 56.715 55.803 0.173 0.000 0.840 134 Q CB 0.022 28.836 28.738 0.127 0.000 0.898 134 Q HN 0.277 nan 8.270 nan 0.000 0.430 135 I N 0.370 121.082 120.570 0.237 0.000 2.202 135 I HA -0.280 3.894 4.170 0.007 0.000 0.242 135 I C 2.467 178.830 176.117 0.411 0.000 1.091 135 I CA 1.156 62.647 61.300 0.319 0.000 1.368 135 I CB -0.238 38.017 38.000 0.424 0.000 1.058 135 I HN 0.177 nan 8.210 nan 0.000 0.410 136 K N 0.404 121.024 120.400 0.367 0.000 2.009 136 K HA -0.308 4.016 4.320 0.007 0.000 0.210 136 K C 2.458 179.200 176.600 0.235 0.000 1.049 136 K CA 1.791 58.227 56.287 0.249 0.000 0.929 136 K CB -0.384 32.246 32.500 0.217 0.000 0.714 136 K HN 0.368 nan 8.250 nan 0.000 0.440 137 H N -0.342 118.822 119.070 0.157 0.000 2.352 137 H HA -0.188 4.372 4.556 0.007 0.000 0.299 137 H C 2.007 177.381 175.328 0.076 0.000 1.097 137 H CA 2.011 58.124 56.048 0.109 0.000 1.311 137 H CB -0.283 29.541 29.762 0.103 0.000 1.377 137 H HN 0.340 nan 8.280 nan 0.000 0.504 138 F N 0.905 120.841 119.950 -0.024 0.000 2.065 138 F HA -0.255 4.276 4.527 0.006 0.000 0.298 138 F C 2.076 177.619 175.800 -0.429 0.000 1.112 138 F CA 1.792 59.616 58.000 -0.293 0.000 1.212 138 F CB -0.953 37.755 39.000 -0.487 0.000 0.975 138 F HN 0.045 nan 8.300 nan 0.000 0.476 139 F N 0.975 120.784 119.950 -0.234 0.000 2.234 139 F HA -0.116 4.417 4.527 0.010 0.000 0.299 139 F C 2.382 178.142 175.800 -0.068 0.000 1.087 139 F CA 1.693 59.527 58.000 -0.277 0.000 1.340 139 F CB -0.875 38.063 39.000 -0.105 0.000 1.031 139 F HN 0.065 nan 8.300 nan 0.000 0.500 140 E N -0.731 119.491 120.200 0.037 0.000 2.204 140 E HA -0.180 4.174 4.350 0.007 0.000 0.194 140 E C 1.819 178.362 176.600 -0.095 0.000 0.989 140 E CA 0.892 57.286 56.400 -0.009 0.000 0.824 140 E CB -0.020 29.656 29.700 -0.040 0.000 0.756 140 E HN 0.375 nan 8.360 nan 0.000 0.477 141 Q N -1.348 118.321 119.800 -0.219 0.000 2.322 141 Q HA -0.008 4.336 4.340 0.007 0.000 0.250 141 Q C 1.828 177.700 176.000 -0.213 0.000 0.853 141 Q CA 0.218 55.871 55.803 -0.249 0.000 0.951 141 Q CB 0.177 28.663 28.738 -0.421 0.000 1.114 141 Q HN 0.449 nan 8.270 nan 0.000 0.523 142 Y N 1.069 121.007 120.300 -0.605 0.000 2.224 142 Y HA 0.027 4.581 4.550 0.006 0.000 0.289 142 Y C 1.184 176.870 175.900 -0.356 0.000 1.146 142 Y CA 0.998 58.716 58.100 -0.636 0.000 1.182 142 Y CB -0.494 37.186 38.460 -1.300 0.000 0.983 142 Y HN -0.152 nan 8.280 nan 0.000 0.524 143 K N 0.769 120.722 120.400 -0.745 0.000 2.469 143 K HA 0.391 4.716 4.320 0.007 0.000 0.201 143 K C 1.907 178.344 176.600 -0.271 0.000 1.028 143 K CA 0.336 56.267 56.287 -0.594 0.000 1.170 143 K CB 0.073 32.169 32.500 -0.673 0.000 0.874 143 K HN 0.413 nan 8.250 nan 0.000 0.507 144 A N 0.907 123.612 122.820 -0.192 0.000 2.024 144 A HA -0.104 4.220 4.320 0.007 0.000 0.220 144 A C 1.617 179.156 177.584 -0.074 0.000 1.164 144 A CA 1.171 53.147 52.037 -0.101 0.000 0.643 144 A CB -0.231 18.720 19.000 -0.081 0.000 0.806 144 A HN 0.285 nan 8.150 nan 0.000 0.451 145 L N 0.005 121.176 121.223 -0.086 0.000 2.818 145 L HA 0.173 4.518 4.340 0.007 0.000 0.243 145 L C -0.477 176.355 176.870 -0.063 0.000 1.185 145 L CA -0.368 54.438 54.840 -0.057 0.000 0.988 145 L CB 0.118 42.152 42.059 -0.040 0.000 1.292 145 L HN 0.139 nan 8.230 nan 0.000 0.519 146 E N 1.896 122.041 120.200 -0.092 0.000 2.130 146 E HA 0.260 4.614 4.350 0.007 0.000 0.284 146 E C 0.363 176.928 176.600 -0.058 0.000 1.018 146 E CA -0.143 56.204 56.400 -0.088 0.000 0.817 146 E CB 0.935 30.550 29.700 -0.141 0.000 1.078 146 E HN 0.120 nan 8.360 nan 0.000 0.396 147 K N 0.763 121.140 120.400 -0.038 0.000 2.448 147 K HA 0.334 4.659 4.320 0.007 0.000 0.278 147 K C 1.261 177.851 176.600 -0.018 0.000 1.009 147 K CA 0.264 56.539 56.287 -0.019 0.000 0.995 147 K CB -0.272 32.219 32.500 -0.014 0.000 0.917 147 K HN 0.733 nan 8.250 nan 0.000 0.481 148 G N 0.587 109.392 108.800 0.009 0.000 2.267 148 G HA2 -0.247 3.717 3.960 0.007 0.000 0.257 148 G HA3 -0.247 3.717 3.960 0.007 0.000 0.257 148 G C 0.409 175.317 174.900 0.013 0.000 0.998 148 G CA 0.829 45.941 45.100 0.020 0.000 0.620 148 G HN 0.801 nan 8.290 nan 0.000 0.529 149 K N 0.671 121.058 120.400 -0.023 0.000 2.110 149 K HA 0.701 5.025 4.320 0.007 0.000 0.263 149 K C 0.174 176.793 176.600 0.031 0.000 0.975 149 K CA -0.321 55.903 56.287 -0.106 0.000 0.895 149 K CB 0.785 33.190 32.500 -0.159 0.000 1.060 149 K HN 0.543 nan 8.250 nan 0.000 0.448 150 W N 0.115 121.369 121.300 -0.077 0.000 3.137 150 W HA 0.659 5.322 4.660 0.006 0.000 0.324 150 W C -1.787 174.701 176.519 -0.051 0.000 1.253 150 W CA -1.008 56.294 57.345 -0.071 0.000 1.183 150 W CB 0.429 29.857 29.460 -0.054 0.000 1.424 150 W HN 0.139 nan 8.180 nan 0.000 0.566 151 V N 2.730 122.853 119.914 0.349 0.000 2.686 151 V HA 0.416 4.541 4.120 0.007 0.000 0.306 151 V C -0.476 175.805 176.094 0.312 0.000 1.065 151 V CA -0.915 61.540 62.300 0.258 0.000 0.894 151 V CB 1.888 33.816 31.823 0.174 0.000 1.004 151 V HN 0.406 nan 8.190 nan 0.000 0.424 152 K N 3.231 123.820 120.400 0.315 0.000 2.345 152 K HA 0.657 4.981 4.320 0.007 0.000 0.255 152 K C -0.983 175.665 176.600 0.080 0.000 0.934 152 K CA -0.675 55.723 56.287 0.184 0.000 0.801 152 K CB 2.644 35.260 32.500 0.194 0.000 1.137 152 K HN 0.406 nan 8.250 nan 0.000 0.424 153 V N 3.332 123.257 119.914 0.017 0.000 2.465 153 V HA 0.122 4.246 4.120 0.007 0.000 0.279 153 V C 1.344 177.392 176.094 -0.076 0.000 1.045 153 V CA -0.147 62.110 62.300 -0.072 0.000 0.938 153 V CB 1.222 32.979 31.823 -0.111 0.000 0.986 153 V HN 0.724 nan 8.190 nan 0.000 0.467 154 E N 3.116 123.252 120.200 -0.108 0.000 2.140 154 E HA 0.354 4.708 4.350 0.007 0.000 0.191 154 E C 0.960 177.500 176.600 -0.099 0.000 0.973 154 E CA 0.826 57.180 56.400 -0.076 0.000 0.829 154 E CB 0.521 30.185 29.700 -0.060 0.000 0.781 154 E HN 0.941 nan 8.360 nan 0.000 0.466 155 G N 0.097 108.771 108.800 -0.210 0.000 2.320 155 G HA2 0.065 4.029 3.960 0.007 0.000 0.274 155 G HA3 0.065 4.029 3.960 0.007 0.000 0.274 155 G C -2.009 172.688 174.900 -0.339 0.000 1.324 155 G CA -0.919 44.045 45.100 -0.227 0.000 0.957 155 G HN 0.084 nan 8.290 nan 0.000 0.481 156 W N 0.178 121.479 121.300 0.002 0.000 2.639 156 W HA 0.742 5.405 4.660 0.005 0.000 0.347 156 W C -0.208 176.304 176.519 -0.012 0.000 1.067 156 W CA -0.225 57.115 57.345 -0.007 0.000 1.218 156 W CB 1.950 31.407 29.460 -0.006 0.000 1.393 156 W HN 0.597 nan 8.180 nan 0.000 0.557 157 D N -0.702 119.836 120.400 0.230 0.000 2.566 157 D HA 0.571 5.215 4.640 0.007 0.000 0.254 157 D C 0.010 176.368 176.300 0.097 0.000 1.090 157 D CA -0.533 53.540 54.000 0.122 0.000 1.034 157 D CB 2.144 42.980 40.800 0.059 0.000 1.434 157 D HN 0.458 nan 8.370 nan 0.000 0.509 158 G N -0.273 108.551 108.800 0.040 0.000 2.583 158 G HA2 0.352 4.316 3.960 0.007 0.000 0.280 158 G HA3 0.352 4.316 3.960 0.007 0.000 0.280 158 G C 1.336 176.208 174.900 -0.047 0.000 1.376 158 G CA -0.413 44.689 45.100 0.003 0.000 1.043 158 G HN 0.509 nan 8.290 nan 0.000 0.538 159 I N -0.518 120.000 120.570 -0.087 0.000 2.226 159 I HA -0.137 4.037 4.170 0.007 0.000 0.245 159 I C 2.289 178.233 176.117 -0.288 0.000 1.100 159 I CA 1.230 62.397 61.300 -0.221 0.000 1.374 159 I CB -0.074 37.819 38.000 -0.179 0.000 1.057 159 I HN 0.364 nan 8.210 nan 0.000 0.413 160 D N 1.030 121.371 120.400 -0.099 0.000 2.104 160 D HA -0.174 4.471 4.640 0.007 0.000 0.194 160 D C 2.227 178.521 176.300 -0.010 0.000 0.994 160 D CA 1.673 55.668 54.000 -0.008 0.000 0.830 160 D CB -0.028 40.785 40.800 0.022 0.000 0.959 160 D HN 0.299 nan 8.370 nan 0.000 0.452 161 A N 0.504 123.310 122.820 -0.023 0.000 1.908 161 A HA -0.070 4.254 4.320 0.007 0.000 0.218 161 A C 2.320 179.883 177.584 -0.034 0.000 1.181 161 A CA 2.527 54.555 52.037 -0.015 0.000 0.627 161 A CB -0.901 18.095 19.000 -0.006 0.000 0.818 161 A HN 0.286 nan 8.150 nan 0.000 0.445 162 A N -0.889 121.881 122.820 -0.083 0.000 1.898 162 A HA -0.145 4.180 4.320 0.007 0.000 0.216 162 A C 1.891 179.436 177.584 -0.066 0.000 1.181 162 A CA 1.601 53.575 52.037 -0.105 0.000 0.620 162 A CB -0.977 17.939 19.000 -0.140 0.000 0.819 162 A HN 0.753 nan 8.150 nan 0.000 0.442 163 H N -0.736 118.322 119.070 -0.020 0.000 2.387 163 H HA -0.121 4.437 4.556 0.004 0.000 0.299 163 H C 2.175 177.483 175.328 -0.033 0.000 1.090 163 H CA 1.455 57.489 56.048 -0.023 0.000 1.332 163 H CB 0.071 29.843 29.762 0.015 0.000 1.386 163 H HN 0.511 nan 8.280 nan 0.000 0.516 164 K N 1.086 121.540 120.400 0.090 0.000 2.063 164 K HA -0.238 4.087 4.320 0.007 0.000 0.208 164 K C 2.193 178.800 176.600 0.011 0.000 1.048 164 K CA 1.797 58.109 56.287 0.042 0.000 0.928 164 K CB 0.086 32.603 32.500 0.028 0.000 0.713 164 K HN 0.147 nan 8.250 nan 0.000 0.442 165 E N 0.952 121.144 120.200 -0.013 0.000 2.085 165 E HA -0.199 4.156 4.350 0.007 0.000 0.194 165 E C 1.780 178.347 176.600 -0.055 0.000 0.994 165 E CA 1.778 58.155 56.400 -0.037 0.000 0.801 165 E CB -0.205 29.459 29.700 -0.060 0.000 0.743 165 E HN 0.433 nan 8.360 nan 0.000 0.453 166 I N 0.116 120.639 120.570 -0.079 0.000 2.142 166 I HA -0.280 3.895 4.170 0.007 0.000 0.240 166 I C 2.364 178.456 176.117 -0.042 0.000 1.078 166 I CA 1.645 62.880 61.300 -0.109 0.000 1.343 166 I CB -0.642 37.257 38.000 -0.168 0.000 1.046 166 I HN 0.162 nan 8.210 nan 0.000 0.405 167 T N 0.409 114.958 114.554 -0.009 0.000 2.607 167 T HA -0.233 4.122 4.350 0.007 0.000 0.267 167 T C 1.543 176.251 174.700 0.012 0.000 1.049 167 T CA 1.975 64.079 62.100 0.006 0.000 1.162 167 T CB -0.447 68.431 68.868 0.017 0.000 0.863 167 T HN 0.318 nan 8.240 nan 0.000 0.424 168 D N 0.781 121.187 120.400 0.011 0.000 2.104 168 D HA -0.050 4.594 4.640 0.007 0.000 0.194 168 D C 2.392 178.707 176.300 0.027 0.000 0.994 168 D CA 1.401 55.411 54.000 0.017 0.000 0.830 168 D CB -0.953 39.853 40.800 0.011 0.000 0.959 168 D HN 0.497 nan 8.370 nan 0.000 0.452 169 G N 0.564 109.373 108.800 0.015 0.000 2.422 169 G HA2 -0.200 3.764 3.960 0.007 0.000 0.218 169 G HA3 -0.200 3.764 3.960 0.007 0.000 0.218 169 G C 1.872 176.812 174.900 0.067 0.000 1.146 169 G CA 0.688 45.808 45.100 0.032 0.000 0.769 169 G HN 0.243 nan 8.290 nan 0.000 0.547 170 V N 1.426 121.365 119.914 0.042 0.000 2.358 170 V HA -0.114 4.010 4.120 0.007 0.000 0.246 170 V C 3.316 179.479 176.094 0.114 0.000 1.047 170 V CA 1.989 64.331 62.300 0.069 0.000 1.035 170 V CB -0.744 31.099 31.823 0.032 0.000 0.658 170 V HN 0.479 nan 8.190 nan 0.000 0.452 171 A N 0.547 123.413 122.820 0.077 0.000 1.883 171 A HA -0.250 4.074 4.320 0.007 0.000 0.217 171 A C 2.045 179.678 177.584 0.082 0.000 1.186 171 A CA 2.157 54.235 52.037 0.070 0.000 0.624 171 A CB -0.741 18.285 19.000 0.043 0.000 0.822 171 A HN 0.596 nan 8.150 nan 0.000 0.444 172 N N -0.930 117.821 118.700 0.086 0.000 2.149 172 N HA -0.154 4.590 4.740 0.007 0.000 0.188 172 N C 1.377 176.947 175.510 0.100 0.000 1.019 172 N CA 1.543 54.639 53.050 0.077 0.000 0.857 172 N CB -0.661 37.870 38.487 0.074 0.000 0.997 172 N HN 0.571 nan 8.380 nan 0.000 0.426 173 F N 1.557 121.518 119.950 0.019 0.000 2.293 173 F HA -0.023 4.506 4.527 0.004 0.000 0.300 173 F C 1.576 177.391 175.800 0.026 0.000 1.086 173 F CA 1.101 59.117 58.000 0.026 0.000 1.375 173 F CB 0.172 39.193 39.000 0.035 0.000 1.045 173 F HN -0.090 nan 8.300 nan 0.000 0.516 174 K N 0.847 121.309 120.400 0.103 0.000 2.444 174 K HA 0.275 4.600 4.320 0.007 0.000 0.193 174 K C 0.274 176.853 176.600 -0.035 0.000 1.024 174 K CA 0.683 56.983 56.287 0.020 0.000 1.077 174 K CB -0.108 32.448 32.500 0.092 0.000 0.833 174 K HN 0.218 nan 8.250 nan 0.000 0.517 175 K N 0.000 120.374 120.400 -0.044 0.000 2.780 175 K HA 0.000 4.324 4.320 0.007 0.000 0.191 175 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 175 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543