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 3e1g_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKPQPFEYE GTDTGVVLLH AYTGSPNDMN FMARALQRSG YGVYVPLFSG DATA SEQUENCE HGTVEPLDIL TKGNPDIWWA ESSAAVAHMT AKYAKVFVFG LSLGGIFAMK DATA SEQUENCE ALETLPGITA GGVFSSPILP GKHHLVPGFL KYAEYMNRLA GKSDESTQIL DATA SEQUENCE AYLPGQLAAI DQFATTVAAD LNLVKQPTFI GQAGQDELVD GRLAYQLRDA DATA SEQUENCE LINAARVDFH WYDDAKHVIT VNSAHHALEE DVIAFMQQE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.780 175.800 -0.033 0.000 0.967 3 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 3 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 4 R N 3.516 123.350 120.500 -1.110 0.000 2.360 4 R HA 0.394 4.755 4.340 0.035 0.000 0.318 4 R C -1.037 174.687 176.300 -0.960 0.000 0.950 4 R CA -1.127 54.532 56.100 -0.735 0.000 0.837 4 R CB 1.969 32.015 30.300 -0.424 0.000 1.165 4 R HN 0.502 nan 8.270 nan 0.000 0.458 5 K N 3.931 124.088 120.400 -0.404 0.000 2.419 5 K HA 0.107 4.448 4.320 0.035 0.000 0.282 5 K C -2.103 174.411 176.600 -0.144 0.000 1.056 5 K CA -1.124 55.090 56.287 -0.121 0.000 1.035 5 K CB -0.234 32.309 32.500 0.072 0.000 0.921 5 K HN 0.492 nan 8.250 nan 0.000 0.472 6 P HA 0.023 nan 4.420 nan 0.000 0.267 6 P C -0.537 176.745 177.300 -0.030 0.000 1.209 6 P CA -0.080 62.962 63.100 -0.096 0.000 0.763 6 P CB 0.579 32.218 31.700 -0.100 0.000 0.816 7 Q N 3.848 123.641 119.800 -0.011 0.000 2.221 7 Q HA 0.359 4.720 4.340 0.035 0.000 0.242 7 Q C -1.978 174.070 176.000 0.079 0.000 0.940 7 Q CA -2.048 53.773 55.803 0.030 0.000 0.896 7 Q CB -0.081 28.676 28.738 0.032 0.000 1.226 7 Q HN 0.408 nan 8.270 nan 0.000 0.463 8 P HA 0.038 nan 4.420 nan 0.000 0.266 8 P C -0.832 176.567 177.300 0.165 0.000 1.193 8 P CA 0.339 63.444 63.100 0.007 0.000 0.770 8 P CB 0.146 31.833 31.700 -0.022 0.000 0.836 9 F N -1.611 118.282 119.950 -0.095 0.000 2.631 9 F HA 0.731 5.279 4.527 0.034 0.000 0.308 9 F C -0.938 174.835 175.800 -0.045 0.000 1.097 9 F CA -1.367 56.587 58.000 -0.076 0.000 0.952 9 F CB 1.892 40.797 39.000 -0.159 0.000 1.307 9 F HN 0.278 nan 8.300 nan 0.000 0.450 10 E N 1.304 121.610 120.200 0.176 0.000 2.293 10 E HA 0.497 4.868 4.350 0.035 0.000 0.270 10 E C -2.167 174.532 176.600 0.166 0.000 0.879 10 E CA -0.902 55.574 56.400 0.127 0.000 0.756 10 E CB 1.848 31.675 29.700 0.211 0.000 1.208 10 E HN 0.631 nan 8.360 nan 0.000 0.428 11 Y N 1.485 121.932 120.300 0.245 0.000 2.364 11 Y HA 0.292 4.863 4.550 0.036 0.000 0.340 11 Y C 0.086 176.095 175.900 0.181 0.000 0.975 11 Y CA -1.244 56.973 58.100 0.195 0.000 1.089 11 Y CB 1.303 39.872 38.460 0.182 0.000 1.192 11 Y HN 0.357 nan 8.280 nan 0.000 0.454 12 E N 1.609 122.001 120.200 0.319 0.000 2.360 12 E HA 0.393 4.764 4.350 0.035 0.000 0.269 12 E C 0.345 177.099 176.600 0.257 0.000 1.022 12 E CA -0.001 56.567 56.400 0.280 0.000 0.887 12 E CB 1.502 31.315 29.700 0.188 0.000 0.990 12 E HN 0.920 nan 8.360 nan 0.000 0.426 13 G N 0.572 109.573 108.800 0.335 0.000 3.211 13 G HA2 0.420 4.402 3.960 0.035 0.000 0.167 13 G HA3 0.420 4.402 3.960 0.035 0.000 0.167 13 G C 0.487 175.587 174.900 0.333 0.000 1.212 13 G CA 0.394 45.640 45.100 0.243 0.000 0.928 13 G HN 0.503 nan 8.290 nan 0.000 0.607 14 T N -3.071 111.653 114.554 0.285 0.000 3.400 14 T HA 0.152 4.523 4.350 0.035 0.000 0.228 14 T C 1.384 176.259 174.700 0.292 0.000 0.992 14 T CA 1.285 63.522 62.100 0.227 0.000 1.222 14 T CB -0.024 68.908 68.868 0.107 0.000 1.236 14 T HN 0.443 nan 8.240 nan 0.000 0.357 15 D N 1.227 121.762 120.400 0.226 0.000 2.338 15 D HA 0.091 4.752 4.640 0.035 0.000 0.224 15 D C 0.216 176.692 176.300 0.293 0.000 0.967 15 D CA 0.626 54.762 54.000 0.226 0.000 0.896 15 D CB -0.006 40.880 40.800 0.143 0.000 1.028 15 D HN 0.397 nan 8.370 nan 0.000 0.493 16 T N -0.057 114.634 114.554 0.228 0.000 2.841 16 T HA 0.625 4.996 4.350 0.035 0.000 0.283 16 T C -0.175 174.450 174.700 -0.125 0.000 1.000 16 T CA -0.588 61.639 62.100 0.212 0.000 0.977 16 T CB 2.034 71.159 68.868 0.429 0.000 0.979 16 T HN 0.245 nan 8.240 nan 0.000 0.446 17 G N 0.751 109.403 108.800 -0.246 0.000 2.519 17 G HA2 0.659 4.640 3.960 0.035 0.000 0.307 17 G HA3 0.659 4.640 3.960 0.035 0.000 0.307 17 G C -1.506 173.371 174.900 -0.039 0.000 1.266 17 G CA -0.620 44.166 45.100 -0.524 0.000 0.970 17 G HN 0.685 nan 8.290 nan 0.000 0.481 18 V N 1.104 121.016 119.914 -0.003 0.000 2.531 18 V HA 0.419 4.560 4.120 0.035 0.000 0.301 18 V C -0.258 175.903 176.094 0.112 0.000 1.034 18 V CA -0.773 61.590 62.300 0.106 0.000 0.865 18 V CB 1.667 33.547 31.823 0.094 0.000 0.995 18 V HN 0.570 nan 8.190 nan 0.000 0.424 19 V N 6.510 126.493 119.914 0.116 0.000 2.383 19 V HA 0.458 4.599 4.120 0.035 0.000 0.275 19 V C -0.181 175.938 176.094 0.041 0.000 1.036 19 V CA -0.289 62.054 62.300 0.072 0.000 0.889 19 V CB 1.417 33.291 31.823 0.085 0.000 0.985 19 V HN 0.636 nan 8.190 nan 0.000 0.459 20 L N 6.741 127.930 121.223 -0.057 0.000 2.319 20 L HA 0.575 4.936 4.340 0.035 0.000 0.281 20 L C -0.713 176.072 176.870 -0.143 0.000 1.005 20 L CA -0.336 54.482 54.840 -0.036 0.000 0.828 20 L CB 1.540 43.582 42.059 -0.028 0.000 1.227 20 L HN 0.410 nan 8.230 nan 0.000 0.415 21 L N 3.304 124.481 121.223 -0.077 0.000 2.296 21 L HA 0.450 4.811 4.340 0.035 0.000 0.286 21 L C -0.002 176.845 176.870 -0.038 0.000 1.023 21 L CA -0.879 53.882 54.840 -0.132 0.000 0.812 21 L CB 1.321 43.438 42.059 0.097 0.000 1.223 21 L HN 0.626 nan 8.230 nan 0.000 0.421 22 H N 1.887 120.850 119.070 -0.177 0.000 2.497 22 H HA 0.773 5.348 4.556 0.033 0.000 0.348 22 H C -0.185 175.169 175.328 0.043 0.000 1.335 22 H CA -0.589 55.398 56.048 -0.102 0.000 1.395 22 H CB 0.699 30.330 29.762 -0.219 0.000 1.658 22 H HN 0.621 nan 8.280 nan 0.000 0.613 23 A N 0.151 123.135 122.820 0.273 0.000 2.271 23 A HA 0.298 4.639 4.320 0.035 0.000 0.288 23 A C -1.009 176.687 177.584 0.186 0.000 1.094 23 A CA -0.643 51.504 52.037 0.184 0.000 0.828 23 A CB -0.138 18.956 19.000 0.157 0.000 1.091 23 A HN 0.734 nan 8.150 nan 0.000 0.493 24 Y N 1.356 121.640 120.300 -0.027 0.000 2.526 24 Y HA 0.259 4.820 4.550 0.018 0.000 0.330 24 Y C 1.672 177.587 175.900 0.025 0.000 1.156 24 Y CA 1.401 59.504 58.100 0.006 0.000 1.419 24 Y CB 0.231 38.678 38.460 -0.021 0.000 1.250 24 Y HN 1.503 nan 8.280 nan 0.000 0.540 25 T N 0.957 115.325 114.554 -0.311 0.000 7.366 25 T HA -0.230 4.141 4.350 0.035 0.000 0.298 25 T C 0.460 174.898 174.700 -0.436 0.000 2.046 25 T CA 1.053 62.705 62.100 -0.747 0.000 3.126 25 T CB -2.087 65.895 68.868 -1.476 0.000 2.130 25 T HN 1.267 nan 8.240 nan 0.000 1.215 26 G N 0.298 109.060 108.800 -0.063 0.000 2.695 26 G HA2 0.768 4.749 3.960 0.035 0.000 0.213 26 G HA3 0.768 4.749 3.960 0.035 0.000 0.213 26 G C -0.015 174.719 174.900 -0.276 0.000 1.406 26 G CA 0.119 45.153 45.100 -0.109 0.000 1.049 26 G HN 1.883 nan 8.290 nan 0.000 0.573 27 S N -2.267 113.071 115.700 -0.603 0.000 2.683 27 S HA 0.429 4.920 4.470 0.035 0.000 0.269 27 S C -2.663 171.508 174.600 -0.714 0.000 1.165 27 S CA -0.505 57.159 58.200 -0.894 0.000 0.840 27 S CB 1.256 64.267 63.200 -0.316 0.000 1.169 27 S HN 0.133 nan 8.310 nan 0.000 0.490 28 P HA -0.012 nan 4.420 nan 0.000 0.220 28 P C 0.832 178.125 177.300 -0.012 0.000 1.144 28 P CA 1.496 64.522 63.100 -0.124 0.000 0.800 28 P CB -0.458 31.277 31.700 0.057 0.000 0.772 29 N N -0.763 117.866 118.700 -0.118 0.000 2.205 29 N HA -0.165 4.596 4.740 0.035 0.000 0.186 29 N C 1.155 176.537 175.510 -0.214 0.000 1.015 29 N CA 0.787 53.740 53.050 -0.161 0.000 0.862 29 N CB -0.490 37.890 38.487 -0.179 0.000 0.986 29 N HN 0.134 nan 8.380 nan 0.000 0.429 30 D N 0.411 120.696 120.400 -0.192 0.000 2.191 30 D HA -0.168 4.493 4.640 0.035 0.000 0.195 30 D C 1.237 177.420 176.300 -0.194 0.000 1.003 30 D CA 1.219 55.112 54.000 -0.179 0.000 0.867 30 D CB -0.010 40.731 40.800 -0.098 0.000 0.926 30 D HN 0.308 nan 8.370 nan 0.000 0.450 31 M N -0.139 119.391 119.600 -0.118 0.000 2.356 31 M HA 0.123 4.625 4.480 0.035 0.000 0.262 31 M C 0.907 177.215 176.300 0.014 0.000 1.097 31 M CA -0.049 55.218 55.300 -0.057 0.000 0.991 31 M CB 0.106 32.684 32.600 -0.036 0.000 1.450 31 M HN -0.126 nan 8.290 nan 0.000 0.495 32 N N 1.381 120.022 118.700 -0.099 0.000 2.043 32 N HA -0.130 4.631 4.740 0.035 0.000 0.193 32 N C 1.364 176.900 175.510 0.044 0.000 1.037 32 N CA 1.615 54.627 53.050 -0.062 0.000 0.851 32 N CB -0.302 38.029 38.487 -0.260 0.000 1.027 32 N HN 0.199 nan 8.380 nan 0.000 0.422 33 F N 0.543 120.415 119.950 -0.129 0.000 2.134 33 F HA -0.027 4.522 4.527 0.036 0.000 0.299 33 F C 2.309 178.059 175.800 -0.084 0.000 1.097 33 F CA 0.567 58.454 58.000 -0.188 0.000 1.264 33 F CB -1.142 37.535 39.000 -0.537 0.000 1.001 33 F HN 0.038 nan 8.300 nan 0.000 0.479 34 M N 0.971 120.610 119.600 0.065 0.000 2.059 34 M HA -0.031 4.470 4.480 0.035 0.000 0.259 34 M C 2.349 178.703 176.300 0.090 0.000 1.072 34 M CA 2.062 57.367 55.300 0.009 0.000 1.117 34 M CB -1.116 31.429 32.600 -0.091 0.000 1.320 34 M HN 0.043 nan 8.290 nan 0.000 0.408 35 A N 0.551 123.467 122.820 0.161 0.000 1.903 35 A HA -0.236 4.105 4.320 0.035 0.000 0.219 35 A C 2.259 180.089 177.584 0.410 0.000 1.191 35 A CA 2.124 54.337 52.037 0.293 0.000 0.638 35 A CB -0.769 18.470 19.000 0.398 0.000 0.823 35 A HN 0.570 nan 8.150 nan 0.000 0.451 36 R N -0.749 119.960 120.500 0.347 0.000 2.092 36 R HA -0.004 4.357 4.340 0.035 0.000 0.231 36 R C 2.485 178.852 176.300 0.112 0.000 1.119 36 R CA 1.281 57.494 56.100 0.189 0.000 0.970 36 R CB -1.188 29.193 30.300 0.135 0.000 0.864 36 R HN 0.549 nan 8.270 nan 0.000 0.440 37 A N 1.469 124.359 122.820 0.117 0.000 1.917 37 A HA -0.156 4.185 4.320 0.035 0.000 0.219 37 A C 2.347 179.991 177.584 0.100 0.000 1.182 37 A CA 1.365 53.453 52.037 0.085 0.000 0.633 37 A CB -0.623 18.414 19.000 0.062 0.000 0.819 37 A HN 0.206 nan 8.150 nan 0.000 0.448 38 L N -1.238 120.068 121.223 0.138 0.000 2.109 38 L HA -0.184 4.177 4.340 0.035 0.000 0.207 38 L C 2.853 179.867 176.870 0.240 0.000 1.086 38 L CA 1.534 56.509 54.840 0.226 0.000 0.760 38 L CB -0.496 41.671 42.059 0.180 0.000 0.910 38 L HN 0.598 nan 8.230 nan 0.000 0.437 39 Q N 0.477 120.382 119.800 0.176 0.000 2.084 39 Q HA -0.212 4.149 4.340 0.035 0.000 0.202 39 Q C 2.335 178.334 176.000 -0.001 0.000 0.978 39 Q CA 1.497 57.342 55.803 0.069 0.000 0.844 39 Q CB 0.072 28.746 28.738 -0.108 0.000 0.898 39 Q HN 0.381 nan 8.270 nan 0.000 0.426 40 R N -0.444 120.056 120.500 0.000 0.000 2.152 40 R HA -0.035 4.326 4.340 0.035 0.000 0.232 40 R C 1.669 177.949 176.300 -0.033 0.000 1.117 40 R CA 1.261 57.348 56.100 -0.021 0.000 0.981 40 R CB 0.033 30.328 30.300 -0.008 0.000 0.870 40 R HN 0.096 nan 8.270 nan 0.000 0.451 41 S N -0.826 114.863 115.700 -0.019 0.000 2.597 41 S HA 0.177 4.668 4.470 0.035 0.000 0.224 41 S C 0.890 175.283 174.600 -0.346 0.000 0.955 41 S CA 0.503 58.637 58.200 -0.109 0.000 0.933 41 S CB 1.204 64.403 63.200 -0.003 0.000 0.788 41 S HN 0.651 nan 8.310 nan 0.000 0.488 42 G N 0.710 109.376 108.800 -0.224 0.000 2.157 42 G HA2 -0.249 3.733 3.960 0.035 0.000 0.239 42 G HA3 -0.249 3.733 3.960 0.035 0.000 0.239 42 G C -0.209 174.539 174.900 -0.254 0.000 0.982 42 G CA -0.395 44.563 45.100 -0.237 0.000 0.650 42 G HN 0.476 nan 8.290 nan 0.000 0.527 43 Y N 0.867 121.166 120.300 -0.002 0.000 2.301 43 Y HA 0.542 5.113 4.550 0.036 0.000 0.325 43 Y C 1.389 177.282 175.900 -0.012 0.000 1.203 43 Y CA -0.036 58.047 58.100 -0.029 0.000 1.255 43 Y CB 0.928 39.368 38.460 -0.033 0.000 1.232 43 Y HN 0.266 nan 8.280 nan 0.000 0.501 44 G N 0.823 109.645 108.800 0.036 0.000 2.503 44 G HA2 0.491 4.472 3.960 0.035 0.000 0.257 44 G HA3 0.491 4.472 3.960 0.035 0.000 0.257 44 G C -1.302 173.616 174.900 0.030 0.000 1.214 44 G CA -0.411 44.678 45.100 -0.018 0.000 0.839 44 G HN 0.477 nan 8.290 nan 0.000 0.559 45 V N 1.308 121.305 119.914 0.139 0.000 2.851 45 V HA 0.405 4.546 4.120 0.035 0.000 0.307 45 V C -1.539 174.600 176.094 0.076 0.000 1.129 45 V CA -0.856 61.501 62.300 0.095 0.000 0.932 45 V CB 1.751 33.644 31.823 0.115 0.000 1.024 45 V HN 0.771 nan 8.190 nan 0.000 0.426 46 Y N 4.030 124.257 120.300 -0.122 0.000 2.373 46 Y HA 0.775 5.347 4.550 0.037 0.000 0.336 46 Y C -0.942 174.761 175.900 -0.328 0.000 0.979 46 Y CA -1.261 56.725 58.100 -0.190 0.000 1.080 46 Y CB 2.213 40.681 38.460 0.012 0.000 1.190 46 Y HN 0.380 nan 8.280 nan 0.000 0.446 47 V N 9.161 128.522 119.914 -0.922 0.000 2.305 47 V HA 0.399 4.540 4.120 0.035 0.000 0.275 47 V C -2.325 173.189 176.094 -0.967 0.000 1.020 47 V CA -1.655 60.066 62.300 -0.965 0.000 0.811 47 V CB 0.913 32.029 31.823 -1.178 0.000 1.031 47 V HN 0.643 nan 8.190 nan 0.000 0.439 48 P HA 0.325 nan 4.420 nan 0.000 0.276 48 P C -0.823 176.187 177.300 -0.484 0.000 1.261 48 P CA -0.560 62.084 63.100 -0.760 0.000 0.800 48 P CB 1.676 32.957 31.700 -0.698 0.000 1.066 49 L N 1.403 122.462 121.223 -0.273 0.000 2.296 49 L HA 0.475 4.836 4.340 0.035 0.000 0.286 49 L C -0.841 176.009 176.870 -0.034 0.000 1.023 49 L CA -0.583 54.211 54.840 -0.075 0.000 0.812 49 L CB -0.112 41.956 42.059 0.016 0.000 1.223 49 L HN 0.042 nan 8.230 nan 0.000 0.421 50 F N 2.547 122.543 119.950 0.076 0.000 2.429 50 F HA 0.331 4.880 4.527 0.037 0.000 0.348 50 F C 1.289 177.248 175.800 0.265 0.000 1.109 50 F CA -0.131 57.824 58.000 -0.075 0.000 1.232 50 F CB 0.627 39.164 39.000 -0.770 0.000 1.157 50 F HN 0.504 nan 8.300 nan 0.000 0.564 51 S N 1.395 117.488 115.700 0.655 0.000 2.558 51 S HA 0.351 4.842 4.470 0.035 0.000 0.288 51 S C 1.153 176.151 174.600 0.664 0.000 1.318 51 S CA 0.632 59.150 58.200 0.529 0.000 1.056 51 S CB 0.305 63.727 63.200 0.371 0.000 0.853 51 S HN 1.106 nan 8.310 nan 0.000 0.505 52 G N 1.809 110.838 108.800 0.381 0.000 2.241 52 G HA2 -0.219 3.762 3.960 0.035 0.000 0.244 52 G HA3 -0.219 3.762 3.960 0.035 0.000 0.244 52 G C -0.146 174.810 174.900 0.094 0.000 0.998 52 G CA 0.128 45.373 45.100 0.243 0.000 0.621 52 G HN 0.754 nan 8.290 nan 0.000 0.519 53 H N -0.568 118.627 119.070 0.209 0.000 2.483 53 H HA 0.516 5.093 4.556 0.036 0.000 0.338 53 H C 1.194 176.593 175.328 0.118 0.000 1.152 53 H CA 0.946 57.079 56.048 0.142 0.000 1.264 53 H CB 1.500 31.373 29.762 0.186 0.000 1.510 53 H HN 1.230 nan 8.280 nan 0.000 0.530 54 G N 1.161 110.084 108.800 0.204 0.000 2.132 54 G HA2 -0.267 3.714 3.960 0.035 0.000 0.234 54 G HA3 -0.267 3.714 3.960 0.035 0.000 0.234 54 G C 0.433 175.506 174.900 0.289 0.000 0.989 54 G CA 0.367 45.594 45.100 0.212 0.000 0.676 54 G HN 0.936 nan 8.290 nan 0.000 0.522 55 T N -4.087 110.571 114.554 0.173 0.000 2.870 55 T HA 0.672 5.043 4.350 0.035 0.000 0.277 55 T C 1.005 175.493 174.700 -0.353 0.000 1.000 55 T CA 0.142 62.276 62.100 0.057 0.000 0.982 55 T CB 2.049 70.920 68.868 0.005 0.000 1.249 55 T HN 0.842 nan 8.240 nan 0.000 0.589 56 V N 0.105 119.672 119.914 -0.578 0.000 3.649 56 V HA 0.281 4.422 4.120 0.035 0.000 0.275 56 V C 0.202 176.030 176.094 -0.444 0.000 1.281 56 V CA 0.566 62.348 62.300 -0.863 0.000 1.143 56 V CB -0.620 30.746 31.823 -0.762 0.000 0.892 56 V HN 0.911 nan 8.190 nan 0.000 0.441 57 E N 0.428 120.466 120.200 -0.270 0.000 2.186 57 E HA 0.390 4.761 4.350 0.035 0.000 0.255 57 E C -2.092 174.447 176.600 -0.101 0.000 0.881 57 E CA -2.553 53.750 56.400 -0.161 0.000 0.752 57 E CB 1.890 31.529 29.700 -0.101 0.000 1.176 57 E HN 0.136 nan 8.360 nan 0.000 0.421 58 P HA -0.070 nan 4.420 nan 0.000 0.222 58 P C 1.104 178.480 177.300 0.127 0.000 1.147 58 P CA 0.678 63.778 63.100 -0.001 0.000 0.790 58 P CB 0.266 31.939 31.700 -0.046 0.000 0.780 59 L N -0.461 120.806 121.223 0.073 0.000 2.201 59 L HA -0.152 4.209 4.340 0.035 0.000 0.212 59 L C 1.691 178.551 176.870 -0.016 0.000 1.105 59 L CA 1.387 56.252 54.840 0.042 0.000 0.775 59 L CB -0.781 41.276 42.059 -0.003 0.000 0.913 59 L HN 0.022 nan 8.230 nan 0.000 0.440 60 D N 0.417 120.813 120.400 -0.006 0.000 2.149 60 D HA -0.195 4.466 4.640 0.035 0.000 0.198 60 D C 2.189 178.506 176.300 0.028 0.000 0.990 60 D CA 1.275 55.273 54.000 -0.004 0.000 0.839 60 D CB -0.037 40.766 40.800 0.004 0.000 0.948 60 D HN 0.373 nan 8.370 nan 0.000 0.460 61 I N 0.494 121.081 120.570 0.028 0.000 2.226 61 I HA -0.249 3.942 4.170 0.035 0.000 0.245 61 I C 2.352 178.593 176.117 0.206 0.000 1.100 61 I CA 0.861 62.200 61.300 0.065 0.000 1.374 61 I CB -0.184 37.774 38.000 -0.070 0.000 1.057 61 I HN -0.035 nan 8.210 nan 0.000 0.413 62 L N -0.074 121.205 121.223 0.095 0.000 2.240 62 L HA -0.098 4.264 4.340 0.035 0.000 0.211 62 L C 2.467 179.212 176.870 -0.208 0.000 1.106 62 L CA 1.574 56.394 54.840 -0.033 0.000 0.793 62 L CB -0.558 41.410 42.059 -0.152 0.000 0.927 62 L HN 0.418 nan 8.230 nan 0.000 0.446 63 T N -5.307 109.108 114.554 -0.231 0.000 2.969 63 T HA 0.091 4.462 4.350 0.035 0.000 0.250 63 T C 1.612 176.252 174.700 -0.101 0.000 1.021 63 T CA -0.106 61.833 62.100 -0.269 0.000 1.003 63 T CB 0.239 68.915 68.868 -0.320 0.000 1.040 63 T HN 0.082 nan 8.240 nan 0.000 0.492 64 K N 0.639 121.022 120.400 -0.028 0.000 2.373 64 K HA 0.419 4.760 4.320 0.035 0.000 0.200 64 K C 0.817 177.452 176.600 0.058 0.000 1.054 64 K CA -0.129 56.170 56.287 0.020 0.000 1.065 64 K CB 1.080 33.611 32.500 0.052 0.000 0.886 64 K HN 0.413 nan 8.250 nan 0.000 0.546 65 G N 1.225 110.074 108.800 0.083 0.000 2.481 65 G HA2 0.464 4.445 3.960 0.035 0.000 0.315 65 G HA3 0.464 4.445 3.960 0.035 0.000 0.315 65 G C -1.253 173.323 174.900 -0.540 0.000 1.231 65 G CA -0.532 44.571 45.100 0.005 0.000 0.968 65 G HN 0.228 nan 8.290 nan 0.000 0.482 66 N N 0.010 117.906 118.700 -1.340 0.000 2.927 66 N HA 0.471 5.232 4.740 0.035 0.000 0.248 66 N C -2.721 171.865 175.510 -1.540 0.000 1.443 66 N CA -1.516 50.758 53.050 -1.293 0.000 0.870 66 N CB 1.820 39.991 38.487 -0.527 0.000 1.444 66 N HN 0.053 nan 8.380 nan 0.000 0.519 67 P HA -0.047 nan 4.420 nan 0.000 0.220 67 P C 0.076 177.146 177.300 -0.384 0.000 1.148 67 P CA 1.117 63.992 63.100 -0.375 0.000 0.803 67 P CB 0.161 31.720 31.700 -0.235 0.000 0.782 68 D N -0.938 119.322 120.400 -0.234 0.000 2.137 68 D HA -0.033 4.628 4.640 0.035 0.000 0.202 68 D C 2.036 178.271 176.300 -0.109 0.000 0.970 68 D CA 0.886 54.878 54.000 -0.013 0.000 0.837 68 D CB -0.323 40.498 40.800 0.034 0.000 0.981 68 D HN 0.181 nan 8.370 nan 0.000 0.475 69 I N 0.398 120.794 120.570 -0.290 0.000 2.179 69 I HA -0.244 3.947 4.170 0.035 0.000 0.242 69 I C 2.322 178.323 176.117 -0.193 0.000 1.088 69 I CA 0.865 62.016 61.300 -0.250 0.000 1.357 69 I CB -0.211 37.600 38.000 -0.314 0.000 1.051 69 I HN 0.101 nan 8.210 nan 0.000 0.409 70 W N 0.171 121.265 121.300 -0.343 0.000 2.402 70 W HA -0.179 4.496 4.660 0.025 0.000 0.286 70 W C 2.389 178.335 176.519 -0.956 0.000 1.221 70 W CA 0.247 57.173 57.345 -0.698 0.000 1.257 70 W CB -1.375 27.429 29.460 -1.094 0.000 1.120 70 W HN 0.419 nan 8.180 nan 0.000 0.551 71 W N 1.223 121.983 121.300 -0.899 0.000 2.409 71 W HA -0.089 4.591 4.660 0.035 0.000 0.299 71 W C 2.105 178.494 176.519 -0.217 0.000 1.203 71 W CA 1.856 58.819 57.345 -0.637 0.000 1.298 71 W CB -0.398 28.958 29.460 -0.174 0.000 1.127 71 W HN -0.152 nan 8.180 nan 0.000 0.528 72 A N 1.199 123.824 122.820 -0.325 0.000 1.883 72 A HA -0.274 4.067 4.320 0.035 0.000 0.217 72 A C 1.763 179.194 177.584 -0.256 0.000 1.186 72 A CA 2.107 53.940 52.037 -0.340 0.000 0.624 72 A CB -1.006 17.897 19.000 -0.162 0.000 0.822 72 A HN 0.502 nan 8.150 nan 0.000 0.444 73 E N -0.270 119.857 120.200 -0.122 0.000 2.150 73 E HA -0.084 4.287 4.350 0.035 0.000 0.193 73 E C 2.293 178.877 176.600 -0.028 0.000 0.985 73 E CA 1.092 57.484 56.400 -0.015 0.000 0.814 73 E CB -0.123 29.666 29.700 0.148 0.000 0.752 73 E HN 0.584 nan 8.360 nan 0.000 0.466 74 S N 0.878 116.553 115.700 -0.041 0.000 2.355 74 S HA -0.169 4.322 4.470 0.035 0.000 0.222 74 S C 2.242 176.768 174.600 -0.124 0.000 1.031 74 S CA 1.417 59.623 58.200 0.010 0.000 0.993 74 S CB -0.251 63.039 63.200 0.149 0.000 0.859 74 S HN 0.379 nan 8.310 nan 0.000 0.453 75 S N 2.242 117.697 115.700 -0.408 0.000 2.402 75 S HA 0.059 4.550 4.470 0.035 0.000 0.229 75 S C 1.996 176.475 174.600 -0.203 0.000 1.021 75 S CA 0.881 58.818 58.200 -0.438 0.000 0.974 75 S CB -0.499 62.200 63.200 -0.835 0.000 0.800 75 S HN 0.471 nan 8.310 nan 0.000 0.484 76 A N 1.676 124.402 122.820 -0.156 0.000 1.972 76 A HA 0.341 4.682 4.320 0.035 0.000 0.219 76 A C 2.465 180.080 177.584 0.052 0.000 1.169 76 A CA 1.613 53.619 52.037 -0.050 0.000 0.635 76 A CB -1.269 17.705 19.000 -0.043 0.000 0.810 76 A HN 0.891 nan 8.150 nan 0.000 0.446 77 A N -0.698 122.174 122.820 0.086 0.000 1.930 77 A HA 0.144 4.485 4.320 0.035 0.000 0.215 77 A C 2.168 179.901 177.584 0.248 0.000 1.176 77 A CA 1.361 53.562 52.037 0.273 0.000 0.632 77 A CB -0.705 18.386 19.000 0.152 0.000 0.819 77 A HN 0.321 nan 8.150 nan 0.000 0.445 78 V N 0.186 120.170 119.914 0.117 0.000 2.295 78 V HA -0.267 3.874 4.120 0.035 0.000 0.246 78 V C 3.073 179.215 176.094 0.081 0.000 1.049 78 V CA 1.984 64.340 62.300 0.094 0.000 1.024 78 V CB -1.338 30.514 31.823 0.048 0.000 0.648 78 V HN 0.588 nan 8.190 nan 0.000 0.447 79 A N -0.324 122.525 122.820 0.048 0.000 1.883 79 A HA -0.341 4.000 4.320 0.035 0.000 0.217 79 A C 2.108 179.725 177.584 0.054 0.000 1.186 79 A CA 2.468 54.524 52.037 0.031 0.000 0.624 79 A CB -0.978 18.024 19.000 0.003 0.000 0.822 79 A HN 0.760 nan 8.150 nan 0.000 0.444 80 H N -0.886 118.167 119.070 -0.028 0.000 2.357 80 H HA -0.159 4.418 4.556 0.036 0.000 0.296 80 H C 1.848 177.148 175.328 -0.046 0.000 1.108 80 H CA 2.532 58.532 56.048 -0.081 0.000 1.273 80 H CB -0.087 29.566 29.762 -0.182 0.000 1.367 80 H HN 0.343 nan 8.280 nan 0.000 0.498 81 M N -0.481 119.137 119.600 0.030 0.000 2.394 81 M HA -0.011 4.490 4.480 0.035 0.000 0.266 81 M C 2.234 178.584 176.300 0.084 0.000 1.098 81 M CA 1.438 56.780 55.300 0.070 0.000 1.149 81 M CB -0.738 31.991 32.600 0.215 0.000 1.369 81 M HN 0.538 nan 8.290 nan 0.000 0.450 82 T N -1.554 113.026 114.554 0.044 0.000 3.023 82 T HA 0.138 4.509 4.350 0.035 0.000 0.266 82 T C 1.786 176.474 174.700 -0.020 0.000 1.093 82 T CA 0.957 63.075 62.100 0.030 0.000 1.129 82 T CB -0.335 68.544 68.868 0.018 0.000 0.899 82 T HN 0.262 nan 8.240 nan 0.000 0.491 83 A N 1.212 123.993 122.820 -0.065 0.000 2.119 83 A HA 0.165 4.506 4.320 0.035 0.000 0.217 83 A C 2.327 179.818 177.584 -0.155 0.000 1.153 83 A CA 1.079 53.057 52.037 -0.098 0.000 0.692 83 A CB -0.354 18.584 19.000 -0.105 0.000 0.799 83 A HN 0.535 nan 8.150 nan 0.000 0.458 84 K N -2.410 117.855 120.400 -0.225 0.000 2.286 84 K HA 0.221 4.562 4.320 0.035 0.000 0.203 84 K C -0.684 175.628 176.600 -0.480 0.000 1.078 84 K CA 0.246 56.264 56.287 -0.447 0.000 0.957 84 K CB 0.284 32.342 32.500 -0.737 0.000 1.018 84 K HN 0.402 nan 8.250 nan 0.000 0.484 85 Y N -0.544 119.739 120.300 -0.028 0.000 2.446 85 Y HA 0.340 4.911 4.550 0.035 0.000 0.338 85 Y C 0.843 176.753 175.900 0.017 0.000 1.055 85 Y CA -0.884 57.224 58.100 0.014 0.000 1.101 85 Y CB 1.657 40.147 38.460 0.050 0.000 1.221 85 Y HN -0.006 nan 8.280 nan 0.000 0.460 86 A N 2.465 125.398 122.820 0.187 0.000 1.908 86 A HA -0.077 4.264 4.320 0.035 0.000 0.218 86 A C 0.444 178.090 177.584 0.104 0.000 1.181 86 A CA 1.389 53.493 52.037 0.111 0.000 0.627 86 A CB -0.241 18.819 19.000 0.101 0.000 0.818 86 A HN 0.698 nan 8.150 nan 0.000 0.445 87 K N -1.251 119.240 120.400 0.152 0.000 2.371 87 K HA 0.639 4.980 4.320 0.035 0.000 0.251 87 K C -1.732 174.936 176.600 0.113 0.000 0.934 87 K CA -0.459 55.877 56.287 0.082 0.000 0.798 87 K CB 2.962 35.530 32.500 0.114 0.000 1.204 87 K HN -0.033 nan 8.250 nan 0.000 0.427 88 V N 3.793 123.688 119.914 -0.031 0.000 2.577 88 V HA 0.483 4.625 4.120 0.035 0.000 0.303 88 V C -1.237 174.747 176.094 -0.184 0.000 1.042 88 V CA -0.821 61.490 62.300 0.018 0.000 0.872 88 V CB 1.112 32.960 31.823 0.042 0.000 0.998 88 V HN 0.585 nan 8.190 nan 0.000 0.423 89 F N 3.204 123.109 119.950 -0.076 0.000 2.470 89 F HA 0.784 5.332 4.527 0.035 0.000 0.329 89 F C 0.004 175.645 175.800 -0.266 0.000 1.072 89 F CA -0.971 56.907 58.000 -0.204 0.000 0.989 89 F CB 2.133 41.028 39.000 -0.177 0.000 1.193 89 F HN 0.158 nan 8.300 nan 0.000 0.481 90 V N 3.014 122.744 119.914 -0.307 0.000 2.482 90 V HA 0.451 4.592 4.120 0.035 0.000 0.295 90 V C -1.028 174.793 176.094 -0.454 0.000 1.026 90 V CA -0.887 61.276 62.300 -0.229 0.000 0.856 90 V CB 1.318 33.097 31.823 -0.073 0.000 1.001 90 V HN 0.509 nan 8.190 nan 0.000 0.424 91 F N 1.815 121.734 119.950 -0.053 0.000 2.577 91 F HA 0.927 5.475 4.527 0.034 0.000 0.318 91 F C 0.651 176.253 175.800 -0.330 0.000 1.065 91 F CA -0.713 57.113 58.000 -0.291 0.000 0.929 91 F CB 2.608 41.349 39.000 -0.431 0.000 1.237 91 F HN 0.606 nan 8.300 nan 0.000 0.468 92 G N 1.731 110.351 108.800 -0.300 0.000 2.719 92 G HA2 0.534 4.515 3.960 0.035 0.000 0.298 92 G HA3 0.534 4.515 3.960 0.035 0.000 0.298 92 G C -2.238 172.520 174.900 -0.237 0.000 1.411 92 G CA -0.709 44.285 45.100 -0.177 0.000 0.991 92 G HN 0.708 nan 8.290 nan 0.000 0.509 93 L N 2.545 123.750 121.223 -0.029 0.000 2.276 93 L HA 0.407 4.768 4.340 0.035 0.000 0.286 93 L C 1.384 178.280 176.870 0.044 0.000 1.061 93 L CA 0.375 55.251 54.840 0.060 0.000 0.807 93 L CB 1.259 43.385 42.059 0.112 0.000 1.177 93 L HN 0.937 nan 8.230 nan 0.000 0.429 94 S N 3.177 118.906 115.700 0.049 0.000 4.155 94 S HA -0.364 4.127 4.470 0.035 0.000 0.539 94 S C 1.183 175.768 174.600 -0.025 0.000 1.841 94 S CA 2.070 60.328 58.200 0.097 0.000 4.215 94 S CB -1.138 62.229 63.200 0.278 0.000 0.531 94 S HN 0.797 nan 8.310 nan 0.000 0.461 95 L N 2.585 123.782 121.223 -0.044 0.000 2.013 95 L HA 0.056 4.417 4.340 0.035 0.000 0.212 95 L C 2.491 179.189 176.870 -0.287 0.000 1.073 95 L CA 3.170 57.876 54.840 -0.223 0.000 0.753 95 L CB -1.367 40.580 42.059 -0.187 0.000 0.890 95 L HN 0.692 nan 8.230 nan 0.000 0.432 96 G N -1.391 107.402 108.800 -0.013 0.000 2.450 96 G HA2 -0.213 3.768 3.960 0.035 0.000 0.220 96 G HA3 -0.213 3.768 3.960 0.035 0.000 0.220 96 G C 1.502 176.426 174.900 0.040 0.000 1.130 96 G CA 0.614 45.814 45.100 0.166 0.000 0.760 96 G HN 0.637 nan 8.290 nan 0.000 0.557 97 G N 1.166 109.930 108.800 -0.061 0.000 2.418 97 G HA2 -0.171 3.810 3.960 0.035 0.000 0.217 97 G HA3 -0.171 3.810 3.960 0.035 0.000 0.217 97 G C 1.748 176.596 174.900 -0.086 0.000 1.158 97 G CA 0.832 45.887 45.100 -0.075 0.000 0.771 97 G HN 0.453 nan 8.290 nan 0.000 0.545 98 I N 0.129 120.574 120.570 -0.210 0.000 2.118 98 I HA -0.214 3.977 4.170 0.035 0.000 0.241 98 I C 2.480 178.503 176.117 -0.156 0.000 1.070 98 I CA 1.207 62.352 61.300 -0.258 0.000 1.327 98 I CB -0.398 37.313 38.000 -0.481 0.000 1.034 98 I HN 0.051 nan 8.210 nan 0.000 0.405 99 F N 1.050 121.050 119.950 0.082 0.000 2.171 99 F HA -0.142 4.405 4.527 0.034 0.000 0.300 99 F C 2.616 178.552 175.800 0.227 0.000 1.090 99 F CA 0.924 59.043 58.000 0.198 0.000 1.293 99 F CB -1.386 37.783 39.000 0.281 0.000 1.013 99 F HN 0.017 nan 8.300 nan 0.000 0.486 100 A N -0.227 122.747 122.820 0.256 0.000 1.933 100 A HA -0.178 4.163 4.320 0.035 0.000 0.218 100 A C 2.235 179.888 177.584 0.114 0.000 1.175 100 A CA 1.593 53.723 52.037 0.155 0.000 0.628 100 A CB -0.536 18.488 19.000 0.039 0.000 0.814 100 A HN 0.184 nan 8.150 nan 0.000 0.444 101 M N -0.697 118.945 119.600 0.070 0.000 2.254 101 M HA -0.009 4.492 4.480 0.035 0.000 0.265 101 M C 2.008 178.330 176.300 0.037 0.000 1.066 101 M CA 1.426 56.750 55.300 0.040 0.000 1.123 101 M CB -1.047 31.557 32.600 0.008 0.000 1.388 101 M HN 0.497 nan 8.290 nan 0.000 0.425 102 K N 0.261 120.674 120.400 0.023 0.000 2.097 102 K HA -0.044 4.297 4.320 0.035 0.000 0.205 102 K C 1.975 178.656 176.600 0.135 0.000 1.050 102 K CA 1.192 57.425 56.287 -0.089 0.000 0.938 102 K CB 0.076 32.306 32.500 -0.449 0.000 0.718 102 K HN 0.207 nan 8.250 nan 0.000 0.442 103 A N 1.444 124.480 122.820 0.360 0.000 1.883 103 A HA -0.181 4.160 4.320 0.035 0.000 0.217 103 A C 2.074 179.782 177.584 0.207 0.000 1.186 103 A CA 1.439 53.724 52.037 0.412 0.000 0.624 103 A CB -0.716 18.480 19.000 0.328 0.000 0.822 103 A HN 0.308 nan 8.150 nan 0.000 0.444 104 L N -0.973 120.326 121.223 0.126 0.000 2.141 104 L HA -0.190 4.171 4.340 0.035 0.000 0.209 104 L C 2.582 179.491 176.870 0.065 0.000 1.094 104 L CA 1.510 56.392 54.840 0.070 0.000 0.763 104 L CB -0.544 41.545 42.059 0.050 0.000 0.908 104 L HN 0.503 nan 8.230 nan 0.000 0.437 105 E N -0.612 119.626 120.200 0.064 0.000 2.106 105 E HA -0.163 4.209 4.350 0.035 0.000 0.192 105 E C 1.844 178.480 176.600 0.060 0.000 0.984 105 E CA 1.851 58.274 56.400 0.038 0.000 0.806 105 E CB 0.116 29.814 29.700 -0.003 0.000 0.750 105 E HN 0.566 nan 8.360 nan 0.000 0.458 106 T N -2.705 111.918 114.554 0.115 0.000 2.969 106 T HA 0.261 4.632 4.350 0.035 0.000 0.258 106 T C 0.523 175.321 174.700 0.163 0.000 0.962 106 T CA -0.327 61.859 62.100 0.144 0.000 0.903 106 T CB 0.202 69.191 68.868 0.201 0.000 1.177 106 T HN -0.136 nan 8.240 nan 0.000 0.511 107 L N 3.134 124.458 121.223 0.169 0.000 2.325 107 L HA 0.618 4.979 4.340 0.035 0.000 0.278 107 L C -2.387 174.524 176.870 0.069 0.000 1.023 107 L CA -2.517 52.396 54.840 0.122 0.000 0.811 107 L CB 1.631 43.768 42.059 0.130 0.000 1.249 107 L HN 0.016 nan 8.230 nan 0.000 0.431 108 P HA 0.252 nan 4.420 nan 0.000 0.281 108 P C 0.434 177.739 177.300 0.009 0.000 1.249 108 P CA -0.013 63.100 63.100 0.022 0.000 0.810 108 P CB 1.596 33.306 31.700 0.017 0.000 1.008 109 G N 1.397 110.194 108.800 -0.005 0.000 2.141 109 G HA2 -0.177 3.804 3.960 0.035 0.000 0.231 109 G HA3 -0.177 3.804 3.960 0.035 0.000 0.231 109 G C -0.086 174.788 174.900 -0.043 0.000 0.984 109 G CA -0.292 44.797 45.100 -0.018 0.000 0.660 109 G HN 0.497 nan 8.290 nan 0.000 0.525 110 I N 1.257 121.795 120.570 -0.054 0.000 2.353 110 I HA 0.313 4.504 4.170 0.035 0.000 0.293 110 I C 1.741 177.755 176.117 -0.173 0.000 0.992 110 I CA -0.338 60.898 61.300 -0.108 0.000 1.268 110 I CB 1.493 39.451 38.000 -0.070 0.000 1.387 110 I HN 0.029 nan 8.210 nan 0.000 0.478 111 T N 4.579 118.936 114.554 -0.328 0.000 2.809 111 T HA 0.176 4.547 4.350 0.035 0.000 0.260 111 T C 0.558 175.028 174.700 -0.383 0.000 1.039 111 T CA 1.004 62.855 62.100 -0.414 0.000 1.141 111 T CB 0.161 68.604 68.868 -0.707 0.000 0.869 111 T HN 0.786 nan 8.240 nan 0.000 0.437 112 A N -1.029 121.495 122.820 -0.493 0.000 2.511 112 A HA 0.744 5.085 4.320 0.035 0.000 0.293 112 A C -0.466 177.088 177.584 -0.049 0.000 1.098 112 A CA -0.172 51.791 52.037 -0.122 0.000 0.643 112 A CB 0.759 19.800 19.000 0.069 0.000 1.302 112 A HN 0.643 nan 8.150 nan 0.000 0.446 113 G N -2.130 106.745 108.800 0.126 0.000 2.341 113 G HA2 0.860 4.841 3.960 0.035 0.000 0.299 113 G HA3 0.860 4.841 3.960 0.035 0.000 0.299 113 G C -0.124 174.770 174.900 -0.011 0.000 1.274 113 G CA 0.800 45.731 45.100 -0.282 0.000 0.853 113 G HN 2.571 nan 8.290 nan 0.000 0.493 114 G N -2.268 106.513 108.800 -0.032 0.000 2.360 114 G HA2 0.686 4.667 3.960 0.035 0.000 0.276 114 G HA3 0.686 4.667 3.960 0.035 0.000 0.276 114 G C -1.240 173.706 174.900 0.075 0.000 1.256 114 G CA 0.981 46.182 45.100 0.169 0.000 0.890 114 G HN 2.159 nan 8.290 nan 0.000 0.486 115 V N -2.393 117.573 119.914 0.086 0.000 2.841 115 V HA 0.881 5.022 4.120 0.035 0.000 0.310 115 V C -1.280 174.833 176.094 0.033 0.000 1.090 115 V CA -1.272 60.981 62.300 -0.077 0.000 0.930 115 V CB 1.518 33.343 31.823 0.003 0.000 1.014 115 V HN 0.840 nan 8.190 nan 0.000 0.425 116 F N 1.546 121.549 119.950 0.087 0.000 2.427 116 F HA 0.698 5.245 4.527 0.034 0.000 0.346 116 F C 1.219 176.974 175.800 -0.074 0.000 1.120 116 F CA -1.256 56.742 58.000 -0.003 0.000 1.033 116 F CB 1.141 40.088 39.000 -0.088 0.000 1.126 116 F HN 0.755 nan 8.300 nan 0.000 0.462 117 S N 1.676 117.421 115.700 0.074 0.000 3.336 117 S HA -0.185 4.306 4.470 0.035 0.000 0.362 117 S C 0.110 174.764 174.600 0.089 0.000 0.941 117 S CA 0.958 59.162 58.200 0.006 0.000 1.297 117 S CB -1.082 61.989 63.200 -0.215 0.000 0.915 117 S HN 0.707 nan 8.310 nan 0.000 0.527 118 S N 0.660 116.401 115.700 0.069 0.000 2.385 118 S HA 0.503 4.994 4.470 0.035 0.000 0.191 118 S C -2.144 172.482 174.600 0.043 0.000 1.196 118 S CA -1.090 57.141 58.200 0.051 0.000 1.178 118 S CB 0.818 64.021 63.200 0.005 0.000 1.258 118 S HN 0.112 nan 8.310 nan 0.000 0.430 119 P HA 0.082 nan 4.420 nan 0.000 0.226 119 P C 1.178 178.505 177.300 0.045 0.000 1.153 119 P CA 0.367 63.510 63.100 0.071 0.000 0.777 119 P CB 0.012 31.770 31.700 0.096 0.000 0.794 120 I N -5.664 114.916 120.570 0.016 0.000 4.724 120 I HA -0.284 3.907 4.170 0.035 0.000 0.043 120 I C 0.278 176.393 176.117 -0.003 0.000 0.628 120 I CA 0.700 61.993 61.300 -0.011 0.000 0.705 120 I CB -2.161 35.833 38.000 -0.011 0.000 0.661 120 I HN -0.085 nan 8.210 nan 0.000 0.155 121 L N 4.816 126.048 121.223 0.015 0.000 2.737 121 L HA 0.046 4.407 4.340 0.035 0.000 0.279 121 L C -1.774 175.113 176.870 0.028 0.000 1.200 121 L CA 0.368 55.219 54.840 0.019 0.000 0.952 121 L CB -1.004 41.076 42.059 0.034 0.000 1.240 121 L HN 0.156 nan 8.230 nan 0.000 0.486 122 P HA 0.342 nan 4.420 nan 0.000 0.267 122 P C 0.250 177.578 177.300 0.046 0.000 1.200 122 P CA 0.025 63.151 63.100 0.043 0.000 0.772 122 P CB 0.978 32.697 31.700 0.033 0.000 0.855 123 G N -0.206 108.633 108.800 0.065 0.000 2.664 123 G HA2 0.395 4.377 3.960 0.035 0.000 0.303 123 G HA3 0.395 4.377 3.960 0.035 0.000 0.303 123 G C -1.316 173.560 174.900 -0.040 0.000 1.243 123 G CA -0.521 44.595 45.100 0.025 0.000 0.826 123 G HN 0.401 nan 8.290 nan 0.000 0.498 124 K N 0.261 120.619 120.400 -0.070 0.000 2.363 124 K HA 0.508 4.850 4.320 0.035 0.000 0.289 124 K C -0.238 176.235 176.600 -0.212 0.000 1.063 124 K CA 0.003 56.183 56.287 -0.179 0.000 0.967 124 K CB -0.740 31.691 32.500 -0.115 0.000 0.987 124 K HN 1.178 nan 8.250 nan 0.000 0.473 125 H N -0.543 118.364 119.070 -0.272 0.000 2.907 125 H HA 0.528 5.094 4.556 0.017 0.000 0.361 125 H C -0.359 174.697 175.328 -0.453 0.000 1.194 125 H CA -1.051 54.801 56.048 -0.327 0.000 1.152 125 H CB 1.186 30.867 29.762 -0.136 0.000 1.867 125 H HN 0.627 nan 8.280 nan 0.000 0.561 126 H N 1.611 120.847 119.070 0.277 0.000 2.591 126 H HA 0.236 4.809 4.556 0.028 0.000 0.241 126 H C 0.533 175.979 175.328 0.197 0.000 1.292 126 H CA -0.023 56.140 56.048 0.191 0.000 1.022 126 H CB 0.318 30.138 29.762 0.097 0.000 1.875 126 H HN 0.550 nan 8.280 nan 0.000 0.570 127 L N -0.413 121.022 121.223 0.353 0.000 2.341 127 L HA -0.029 4.332 4.340 0.035 0.000 0.214 127 L C 2.177 179.212 176.870 0.275 0.000 1.115 127 L CA 0.325 55.285 54.840 0.201 0.000 0.820 127 L CB 0.097 42.124 42.059 -0.054 0.000 0.944 127 L HN 0.121 nan 8.230 nan 0.000 0.452 128 V N 0.749 120.828 119.914 0.276 0.000 2.270 128 V HA -0.135 4.006 4.120 0.035 0.000 0.245 128 V C -0.153 176.081 176.094 0.232 0.000 1.043 128 V CA 1.921 64.360 62.300 0.231 0.000 1.014 128 V CB -1.484 30.445 31.823 0.177 0.000 0.645 128 V HN 0.322 nan 8.190 nan 0.000 0.447 129 P HA -0.115 nan 4.420 nan 0.000 0.215 129 P C 1.733 179.139 177.300 0.177 0.000 1.153 129 P CA 1.897 65.100 63.100 0.171 0.000 0.853 129 P CB -0.377 31.411 31.700 0.145 0.000 0.788 130 G N -0.842 108.073 108.800 0.192 0.000 2.459 130 G HA2 -0.308 3.674 3.960 0.035 0.000 0.217 130 G HA3 -0.308 3.674 3.960 0.035 0.000 0.217 130 G C 1.465 176.481 174.900 0.193 0.000 1.183 130 G CA 0.537 45.735 45.100 0.164 0.000 0.776 130 G HN 0.189 nan 8.290 nan 0.000 0.552 131 F N 1.113 121.129 119.950 0.110 0.000 2.091 131 F HA -0.085 4.482 4.527 0.066 0.000 0.299 131 F C 2.584 178.479 175.800 0.160 0.000 1.103 131 F CA 1.469 59.534 58.000 0.109 0.000 1.228 131 F CB -0.101 38.967 39.000 0.115 0.000 0.984 131 F HN 0.055 nan 8.300 nan 0.000 0.477 132 L N -0.463 120.988 121.223 0.381 0.000 2.056 132 L HA -0.227 4.134 4.340 0.035 0.000 0.207 132 L C 2.630 179.583 176.870 0.138 0.000 1.078 132 L CA 1.512 56.510 54.840 0.264 0.000 0.749 132 L CB -1.070 41.110 42.059 0.202 0.000 0.901 132 L HN -0.064 nan 8.230 nan 0.000 0.433 133 K N -0.368 120.105 120.400 0.123 0.000 2.026 133 K HA -0.259 4.082 4.320 0.035 0.000 0.208 133 K C 2.142 178.766 176.600 0.040 0.000 1.048 133 K CA 1.717 58.047 56.287 0.071 0.000 0.929 133 K CB -0.789 31.758 32.500 0.078 0.000 0.713 133 K HN 0.476 nan 8.250 nan 0.000 0.439 134 Y N 0.616 120.860 120.300 -0.093 0.000 2.081 134 Y HA -0.270 4.296 4.550 0.028 0.000 0.280 134 Y C 2.253 178.031 175.900 -0.203 0.000 1.163 134 Y CA 2.209 60.201 58.100 -0.180 0.000 1.135 134 Y CB -0.955 37.316 38.460 -0.315 0.000 0.970 134 Y HN 0.239 nan 8.280 nan 0.000 0.498 135 A N -0.001 122.679 122.820 -0.233 0.000 1.940 135 A HA -0.253 4.088 4.320 0.035 0.000 0.219 135 A C 2.246 179.707 177.584 -0.205 0.000 1.176 135 A CA 1.936 53.814 52.037 -0.266 0.000 0.631 135 A CB -0.965 18.028 19.000 -0.011 0.000 0.814 135 A HN 0.699 nan 8.150 nan 0.000 0.446 136 E N -1.469 118.666 120.200 -0.108 0.000 2.051 136 E HA -0.228 4.143 4.350 0.035 0.000 0.192 136 E C 2.236 178.766 176.600 -0.116 0.000 0.991 136 E CA 1.633 57.987 56.400 -0.076 0.000 0.799 136 E CB -0.387 29.298 29.700 -0.024 0.000 0.748 136 E HN 0.768 nan 8.360 nan 0.000 0.449 137 Y N 0.242 120.454 120.300 -0.147 0.000 2.181 137 Y HA -0.178 4.393 4.550 0.035 0.000 0.288 137 Y C 2.271 178.047 175.900 -0.207 0.000 1.146 137 Y CA 1.799 59.809 58.100 -0.150 0.000 1.164 137 Y CB -0.592 37.788 38.460 -0.134 0.000 0.982 137 Y HN 0.093 nan 8.280 nan 0.000 0.515 138 M N 0.653 120.043 119.600 -0.350 0.000 2.132 138 M HA -0.150 4.351 4.480 0.035 0.000 0.263 138 M C 1.702 177.843 176.300 -0.265 0.000 1.065 138 M CA 1.111 56.179 55.300 -0.386 0.000 1.122 138 M CB -1.234 30.994 32.600 -0.620 0.000 1.365 138 M HN 0.535 nan 8.290 nan 0.000 0.411 139 N N 0.585 119.155 118.700 -0.216 0.000 2.142 139 N HA -0.125 4.636 4.740 0.035 0.000 0.186 139 N C 2.018 177.465 175.510 -0.105 0.000 1.023 139 N CA 2.000 54.963 53.050 -0.145 0.000 0.852 139 N CB -0.728 37.696 38.487 -0.106 0.000 0.998 139 N HN 0.436 nan 8.380 nan 0.000 0.424 140 R N 1.625 122.068 120.500 -0.095 0.000 2.105 140 R HA 0.014 4.375 4.340 0.035 0.000 0.239 140 R C 2.309 178.572 176.300 -0.062 0.000 1.135 140 R CA 1.151 57.212 56.100 -0.065 0.000 0.967 140 R CB -1.564 28.703 30.300 -0.056 0.000 0.861 140 R HN 0.287 nan 8.270 nan 0.000 0.442 141 L N -0.619 120.556 121.223 -0.079 0.000 2.093 141 L HA 0.012 4.374 4.340 0.035 0.000 0.208 141 L C 2.588 179.427 176.870 -0.052 0.000 1.085 141 L CA 1.542 56.349 54.840 -0.055 0.000 0.755 141 L CB -0.290 41.734 42.059 -0.058 0.000 0.904 141 L HN 0.499 nan 8.230 nan 0.000 0.435 142 A N -1.283 121.484 122.820 -0.089 0.000 2.267 142 A HA 0.280 4.621 4.320 0.035 0.000 0.213 142 A C 1.421 178.969 177.584 -0.061 0.000 1.192 142 A CA 0.591 52.576 52.037 -0.086 0.000 0.851 142 A CB -0.090 18.823 19.000 -0.146 0.000 0.881 142 A HN 0.506 nan 8.150 nan 0.000 0.494 143 G N -1.268 107.499 108.800 -0.054 0.000 2.295 143 G HA2 0.085 4.066 3.960 0.035 0.000 0.287 143 G HA3 0.085 4.066 3.960 0.035 0.000 0.287 143 G C 0.188 175.063 174.900 -0.042 0.000 1.055 143 G CA 0.977 46.053 45.100 -0.040 0.000 0.922 143 G HN 1.271 nan 8.290 nan 0.000 0.503 144 K N -0.159 120.208 120.400 -0.055 0.000 2.164 144 K HA 0.891 5.232 4.320 0.035 0.000 0.258 144 K C 0.749 177.325 176.600 -0.039 0.000 0.951 144 K CA 0.203 56.460 56.287 -0.049 0.000 0.844 144 K CB 1.114 33.575 32.500 -0.065 0.000 1.099 144 K HN 1.727 nan 8.250 nan 0.000 0.435 145 S N 1.035 116.719 115.700 -0.026 0.000 2.549 145 S HA 0.176 4.667 4.470 0.035 0.000 0.279 145 S C 0.203 174.795 174.600 -0.013 0.000 1.321 145 S CA -0.104 58.086 58.200 -0.016 0.000 1.054 145 S CB 0.353 63.548 63.200 -0.008 0.000 0.899 145 S HN 0.791 nan 8.310 nan 0.000 0.497 146 D N 1.725 122.119 120.400 -0.009 0.000 2.703 146 D HA 0.123 4.784 4.640 0.035 0.000 0.220 146 D C 0.902 177.210 176.300 0.013 0.000 1.188 146 D CA 1.866 55.866 54.000 0.001 0.000 0.862 146 D CB 0.269 41.074 40.800 0.008 0.000 1.223 146 D HN 0.896 nan 8.370 nan 0.000 0.524 147 E N 0.635 120.852 120.200 0.029 0.000 2.921 147 E HA 0.154 4.525 4.350 0.035 0.000 0.203 147 E C 1.315 177.962 176.600 0.078 0.000 0.975 147 E CA 0.211 56.641 56.400 0.049 0.000 1.225 147 E CB -0.478 29.251 29.700 0.048 0.000 1.048 147 E HN 0.335 nan 8.360 nan 0.000 0.477 148 S N -0.008 115.734 115.700 0.070 0.000 2.399 148 S HA -0.137 4.354 4.470 0.035 0.000 0.231 148 S C 2.205 176.851 174.600 0.076 0.000 1.022 148 S CA 1.772 60.023 58.200 0.085 0.000 0.983 148 S CB -0.029 63.212 63.200 0.068 0.000 0.803 148 S HN 0.637 nan 8.310 nan 0.000 0.480 149 T N 1.775 116.363 114.554 0.058 0.000 2.737 149 T HA -0.044 4.327 4.350 0.035 0.000 0.265 149 T C 1.931 176.660 174.700 0.050 0.000 1.038 149 T CA 0.917 63.042 62.100 0.043 0.000 1.144 149 T CB -0.183 68.703 68.868 0.029 0.000 0.866 149 T HN 0.283 nan 8.240 nan 0.000 0.434 150 Q N 0.122 119.969 119.800 0.077 0.000 2.230 150 Q HA 0.101 4.462 4.340 0.035 0.000 0.202 150 Q C 2.340 178.460 176.000 0.201 0.000 0.963 150 Q CA 0.736 56.612 55.803 0.122 0.000 0.866 150 Q CB -0.232 28.597 28.738 0.152 0.000 0.931 150 Q HN 0.548 nan 8.270 nan 0.000 0.452 151 I N 0.400 121.071 120.570 0.169 0.000 2.315 151 I HA -0.268 3.924 4.170 0.035 0.000 0.248 151 I C 1.904 178.079 176.117 0.096 0.000 1.117 151 I CA 0.904 62.306 61.300 0.171 0.000 1.404 151 I CB -0.034 38.084 38.000 0.198 0.000 1.071 151 I HN 0.138 nan 8.210 nan 0.000 0.419 152 L N 0.058 121.318 121.223 0.063 0.000 2.478 152 L HA 0.003 4.364 4.340 0.035 0.000 0.223 152 L C 2.531 179.388 176.870 -0.021 0.000 1.140 152 L CA 0.386 55.238 54.840 0.021 0.000 0.842 152 L CB -0.451 41.622 42.059 0.024 0.000 0.953 152 L HN 0.179 nan 8.230 nan 0.000 0.452 153 A N -0.919 121.865 122.820 -0.060 0.000 2.016 153 A HA -0.113 4.228 4.320 0.035 0.000 0.217 153 A C 1.695 179.090 177.584 -0.314 0.000 1.162 153 A CA 1.155 53.060 52.037 -0.221 0.000 0.662 153 A CB -0.260 18.530 19.000 -0.350 0.000 0.812 153 A HN 0.391 nan 8.150 nan 0.000 0.450 154 Y N -2.232 118.050 120.300 -0.030 0.000 2.559 154 Y HA 0.188 4.754 4.550 0.027 0.000 0.279 154 Y C 1.924 177.783 175.900 -0.068 0.000 1.117 154 Y CA 0.177 58.253 58.100 -0.039 0.000 1.263 154 Y CB -0.162 38.280 38.460 -0.030 0.000 1.230 154 Y HN 0.243 nan 8.280 nan 0.000 0.528 155 L N 1.699 122.945 121.223 0.038 0.000 1.989 155 L HA -0.059 4.303 4.340 0.035 0.000 0.211 155 L C -0.911 175.947 176.870 -0.020 0.000 1.071 155 L CA 2.092 56.878 54.840 -0.090 0.000 0.749 155 L CB -1.662 40.275 42.059 -0.203 0.000 0.890 155 L HN -0.031 nan 8.230 nan 0.000 0.431 156 P HA -0.138 nan 4.420 nan 0.000 0.215 156 P C 1.673 178.982 177.300 0.014 0.000 1.157 156 P CA 1.955 65.062 63.100 0.012 0.000 0.874 156 P CB -0.469 31.233 31.700 0.003 0.000 0.790 157 G N -0.340 108.470 108.800 0.018 0.000 2.446 157 G HA2 -0.319 3.662 3.960 0.035 0.000 0.217 157 G HA3 -0.319 3.662 3.960 0.035 0.000 0.217 157 G C 1.695 176.613 174.900 0.030 0.000 1.168 157 G CA 0.861 45.977 45.100 0.026 0.000 0.771 157 G HN 0.328 nan 8.290 nan 0.000 0.551 158 Q N -0.531 119.294 119.800 0.043 0.000 2.187 158 Q HA 0.173 4.534 4.340 0.035 0.000 0.199 158 Q C 2.594 178.583 176.000 -0.018 0.000 0.957 158 Q CA 0.236 56.062 55.803 0.038 0.000 0.857 158 Q CB -0.110 28.695 28.738 0.111 0.000 0.929 158 Q HN 0.491 nan 8.270 nan 0.000 0.453 159 L N 0.049 121.251 121.223 -0.034 0.000 2.083 159 L HA -0.150 4.211 4.340 0.035 0.000 0.209 159 L C 2.488 179.338 176.870 -0.034 0.000 1.083 159 L CA 0.975 55.766 54.840 -0.080 0.000 0.752 159 L CB -0.549 41.495 42.059 -0.024 0.000 0.899 159 L HN 0.282 nan 8.230 nan 0.000 0.433 160 A N 0.085 122.906 122.820 0.001 0.000 1.877 160 A HA -0.166 4.175 4.320 0.035 0.000 0.216 160 A C 2.531 180.122 177.584 0.011 0.000 1.186 160 A CA 1.703 53.747 52.037 0.012 0.000 0.620 160 A CB -0.665 18.343 19.000 0.014 0.000 0.822 160 A HN 0.395 nan 8.150 nan 0.000 0.443 161 A N -0.061 122.764 122.820 0.009 0.000 1.933 161 A HA -0.077 4.264 4.320 0.035 0.000 0.218 161 A C 2.110 179.725 177.584 0.051 0.000 1.175 161 A CA 1.474 53.527 52.037 0.027 0.000 0.628 161 A CB -0.630 18.373 19.000 0.005 0.000 0.814 161 A HN 0.507 nan 8.150 nan 0.000 0.444 162 I N -0.121 120.449 120.570 0.000 0.000 2.163 162 I HA -0.275 3.916 4.170 0.035 0.000 0.243 162 I C 1.965 178.091 176.117 0.014 0.000 1.085 162 I CA 1.681 62.968 61.300 -0.023 0.000 1.347 162 I CB -0.479 37.422 38.000 -0.166 0.000 1.044 162 I HN 0.252 nan 8.210 nan 0.000 0.408 163 D N 0.181 120.578 120.400 -0.005 0.000 2.117 163 D HA -0.226 4.435 4.640 0.035 0.000 0.197 163 D C 2.058 178.373 176.300 0.024 0.000 0.987 163 D CA 1.127 55.131 54.000 0.007 0.000 0.829 163 D CB -0.275 40.536 40.800 0.019 0.000 0.961 163 D HN 0.409 nan 8.370 nan 0.000 0.460 164 Q N -0.452 119.369 119.800 0.036 0.000 2.030 164 Q HA -0.200 4.161 4.340 0.035 0.000 0.204 164 Q C 2.197 178.212 176.000 0.026 0.000 0.986 164 Q CA 1.220 57.038 55.803 0.025 0.000 0.843 164 Q CB -0.380 28.377 28.738 0.031 0.000 0.904 164 Q HN 0.245 nan 8.270 nan 0.000 0.420 165 F N 0.614 120.529 119.950 -0.058 0.000 2.120 165 F HA -0.238 4.309 4.527 0.034 0.000 0.300 165 F C 2.122 177.852 175.800 -0.116 0.000 1.095 165 F CA 1.638 59.594 58.000 -0.073 0.000 1.249 165 F CB -0.422 38.560 39.000 -0.030 0.000 0.995 165 F HN 0.232 nan 8.300 nan 0.000 0.480 166 A N -0.406 122.482 122.820 0.113 0.000 1.933 166 A HA -0.229 4.113 4.320 0.035 0.000 0.218 166 A C 2.204 179.748 177.584 -0.066 0.000 1.175 166 A CA 2.378 54.420 52.037 0.008 0.000 0.628 166 A CB -1.561 17.430 19.000 -0.014 0.000 0.814 166 A HN 0.522 nan 8.150 nan 0.000 0.444 167 T N -3.392 111.123 114.554 -0.065 0.000 2.904 167 T HA -0.099 4.272 4.350 0.035 0.000 0.267 167 T C 1.758 176.393 174.700 -0.110 0.000 1.059 167 T CA 1.865 63.924 62.100 -0.069 0.000 1.137 167 T CB -0.880 67.959 68.868 -0.049 0.000 0.879 167 T HN 0.330 nan 8.240 nan 0.000 0.467 168 T N 1.980 116.429 114.554 -0.176 0.000 2.777 168 T HA -0.022 4.349 4.350 0.035 0.000 0.266 168 T C 2.128 176.689 174.700 -0.232 0.000 1.040 168 T CA 1.147 63.110 62.100 -0.227 0.000 1.141 168 T CB -0.566 68.098 68.868 -0.340 0.000 0.868 168 T HN 0.257 nan 8.240 nan 0.000 0.444 169 V N 1.741 121.499 119.914 -0.260 0.000 2.343 169 V HA -0.143 3.998 4.120 0.035 0.000 0.247 169 V C 2.900 178.926 176.094 -0.113 0.000 1.051 169 V CA 1.608 63.787 62.300 -0.201 0.000 1.036 169 V CB -1.192 30.529 31.823 -0.170 0.000 0.654 169 V HN 0.525 nan 8.190 nan 0.000 0.451 170 A N 0.049 122.816 122.820 -0.088 0.000 1.933 170 A HA -0.091 4.250 4.320 0.035 0.000 0.218 170 A C 2.391 179.945 177.584 -0.049 0.000 1.175 170 A CA 1.965 53.972 52.037 -0.051 0.000 0.628 170 A CB -0.686 18.292 19.000 -0.036 0.000 0.814 170 A HN 0.569 nan 8.150 nan 0.000 0.444 171 A N -0.659 122.121 122.820 -0.066 0.000 2.015 171 A HA -0.086 4.255 4.320 0.035 0.000 0.219 171 A C 1.408 178.960 177.584 -0.052 0.000 1.163 171 A CA 1.620 53.623 52.037 -0.056 0.000 0.646 171 A CB -0.265 18.695 19.000 -0.066 0.000 0.806 171 A HN 0.390 nan 8.150 nan 0.000 0.448 172 D N -0.548 119.812 120.400 -0.067 0.000 2.342 172 D HA 0.172 4.833 4.640 0.035 0.000 0.221 172 D C 1.431 177.709 176.300 -0.036 0.000 1.101 172 D CA -0.010 53.956 54.000 -0.057 0.000 0.837 172 D CB 0.136 40.886 40.800 -0.082 0.000 0.938 172 D HN 0.393 nan 8.370 nan 0.000 0.508 173 L N 0.929 122.134 121.223 -0.029 0.000 2.261 173 L HA -0.212 4.149 4.340 0.035 0.000 0.216 173 L C 1.892 178.763 176.870 0.002 0.000 1.114 173 L CA 1.016 55.850 54.840 -0.009 0.000 0.777 173 L CB -0.397 41.661 42.059 -0.002 0.000 0.910 173 L HN 0.125 nan 8.230 nan 0.000 0.440 174 N N 0.155 118.853 118.700 -0.004 0.000 2.364 174 N HA -0.191 4.570 4.740 0.035 0.000 0.183 174 N C 1.554 177.068 175.510 0.005 0.000 1.022 174 N CA 1.019 54.070 53.050 0.002 0.000 0.883 174 N CB -0.407 38.078 38.487 -0.003 0.000 0.965 174 N HN 0.320 nan 8.380 nan 0.000 0.438 175 L N 0.219 121.443 121.223 0.002 0.000 2.554 175 L HA 0.183 4.544 4.340 0.035 0.000 0.226 175 L C 0.012 176.892 176.870 0.016 0.000 1.137 175 L CA -0.134 54.710 54.840 0.007 0.000 0.863 175 L CB -0.089 41.971 42.059 0.001 0.000 0.985 175 L HN 0.082 nan 8.230 nan 0.000 0.451 176 V N 0.502 120.428 119.914 0.021 0.000 2.455 176 V HA 0.008 4.149 4.120 0.035 0.000 0.273 176 V C 1.032 177.149 176.094 0.037 0.000 1.045 176 V CA 0.110 62.430 62.300 0.033 0.000 0.976 176 V CB 1.066 32.914 31.823 0.042 0.000 0.993 176 V HN 0.138 nan 8.190 nan 0.000 0.475 177 K N 2.059 122.481 120.400 0.036 0.000 2.391 177 K HA 0.212 4.553 4.320 0.035 0.000 0.197 177 K C 0.559 177.186 176.600 0.044 0.000 1.087 177 K CA -0.155 56.154 56.287 0.035 0.000 1.012 177 K CB 0.252 32.767 32.500 0.024 0.000 0.925 177 K HN 0.813 nan 8.250 nan 0.000 0.547 178 Q N 1.306 121.134 119.800 0.047 0.000 2.421 178 Q HA 0.193 4.555 4.340 0.035 0.000 0.255 178 Q C -2.606 173.464 176.000 0.117 0.000 1.013 178 Q CA -1.742 54.094 55.803 0.056 0.000 0.895 178 Q CB -0.136 28.624 28.738 0.037 0.000 1.271 178 Q HN 0.035 nan 8.270 nan 0.000 0.460 179 P HA -0.033 nan 4.420 nan 0.000 0.263 179 P C -1.062 176.557 177.300 0.531 0.000 1.195 179 P CA 0.377 63.654 63.100 0.295 0.000 0.762 179 P CB 0.594 32.398 31.700 0.175 0.000 0.799 180 T N 4.332 119.179 114.554 0.488 0.000 2.812 180 T HA 0.401 4.772 4.350 0.035 0.000 0.282 180 T C -0.768 174.046 174.700 0.190 0.000 0.990 180 T CA -0.258 62.052 62.100 0.350 0.000 0.960 180 T CB 0.333 69.322 68.868 0.200 0.000 0.948 180 T HN 0.118 nan 8.240 nan 0.000 0.438 181 F N 4.263 124.093 119.950 -0.199 0.000 2.404 181 F HA 0.653 5.200 4.527 0.034 0.000 0.345 181 F C -0.613 175.163 175.800 -0.039 0.000 1.110 181 F CA -0.913 56.863 58.000 -0.373 0.000 1.130 181 F CB 0.436 39.052 39.000 -0.641 0.000 1.129 181 F HN 0.433 nan 8.300 nan 0.000 0.500 182 I N 5.912 126.176 120.570 -0.511 0.000 2.411 182 I HA 0.391 4.582 4.170 0.035 0.000 0.284 182 I C 0.104 175.891 176.117 -0.551 0.000 1.012 182 I CA -0.630 60.494 61.300 -0.293 0.000 1.119 182 I CB 1.510 39.466 38.000 -0.075 0.000 1.261 182 I HN 0.733 nan 8.210 nan 0.000 0.448 183 G N 4.295 113.058 108.800 -0.061 0.000 2.415 183 G HA2 0.626 4.607 3.960 0.035 0.000 0.327 183 G HA3 0.626 4.607 3.960 0.035 0.000 0.327 183 G C -1.203 173.719 174.900 0.036 0.000 1.182 183 G CA -0.268 44.922 45.100 0.150 0.000 0.924 183 G HN 0.427 nan 8.290 nan 0.000 0.470 184 Q N 0.699 120.421 119.800 -0.130 0.000 2.331 184 Q HA 0.646 5.007 4.340 0.035 0.000 0.272 184 Q C -0.340 175.381 176.000 -0.466 0.000 1.062 184 Q CA -0.581 55.034 55.803 -0.314 0.000 0.806 184 Q CB 1.950 30.407 28.738 -0.469 0.000 1.312 184 Q HN 0.872 nan 8.270 nan 0.000 0.431 185 A N 1.931 124.539 122.820 -0.353 0.000 2.440 185 A HA 0.526 4.867 4.320 0.035 0.000 0.251 185 A C 0.946 178.180 177.584 -0.583 0.000 1.089 185 A CA 0.369 52.211 52.037 -0.324 0.000 0.779 185 A CB 0.264 19.190 19.000 -0.122 0.000 1.022 185 A HN 0.970 nan 8.150 nan 0.000 0.492 186 G N 0.152 108.660 108.800 -0.488 0.000 2.777 186 G HA2 0.133 4.114 3.960 0.035 0.000 0.211 186 G HA3 0.133 4.114 3.960 0.035 0.000 0.211 186 G C 0.570 175.537 174.900 0.111 0.000 1.149 186 G CA 0.204 45.157 45.100 -0.245 0.000 0.785 186 G HN 0.618 nan 8.290 nan 0.000 0.536 187 Q N 1.271 121.098 119.800 0.045 0.000 2.324 187 Q HA 0.130 4.491 4.340 0.035 0.000 0.373 187 Q C -1.019 175.028 176.000 0.078 0.000 0.909 187 Q CA -0.340 55.518 55.803 0.091 0.000 1.135 187 Q CB 0.840 29.628 28.738 0.084 0.000 1.313 187 Q HN 0.285 nan 8.270 nan 0.000 0.417 188 D N 2.415 122.859 120.400 0.075 0.000 2.401 188 D HA -0.056 4.605 4.640 0.035 0.000 0.254 188 D C 0.972 177.352 176.300 0.133 0.000 1.192 188 D CA 0.339 54.405 54.000 0.111 0.000 0.885 188 D CB 0.994 41.865 40.800 0.119 0.000 1.147 188 D HN 0.217 nan 8.370 nan 0.000 0.478 189 E N 4.317 124.586 120.200 0.115 0.000 2.463 189 E HA -0.003 4.368 4.350 0.035 0.000 0.193 189 E C 0.784 177.481 176.600 0.163 0.000 1.041 189 E CA 0.141 56.599 56.400 0.096 0.000 0.879 189 E CB 0.140 29.860 29.700 0.034 0.000 0.997 189 E HN 0.523 nan 8.360 nan 0.000 0.478 190 L N 0.091 121.383 121.223 0.115 0.000 2.663 190 L HA 0.206 4.567 4.340 0.035 0.000 0.218 190 L C 0.852 177.740 176.870 0.031 0.000 1.043 190 L CA 0.203 55.069 54.840 0.044 0.000 0.876 190 L CB 0.987 42.875 42.059 -0.285 0.000 1.263 190 L HN 0.034 nan 8.230 nan 0.000 0.486 191 V N -3.909 115.997 119.914 -0.013 0.000 3.103 191 V HA 0.514 4.655 4.120 0.035 0.000 0.318 191 V C -1.061 175.096 176.094 0.105 0.000 1.114 191 V CA -0.827 61.502 62.300 0.048 0.000 1.020 191 V CB 2.051 33.898 31.823 0.042 0.000 1.085 191 V HN 0.003 nan 8.190 nan 0.000 0.446 192 D N 1.541 122.003 120.400 0.103 0.000 2.422 192 D HA 0.387 5.048 4.640 0.035 0.000 0.227 192 D C 1.259 177.665 176.300 0.178 0.000 1.190 192 D CA 0.698 54.776 54.000 0.131 0.000 0.905 192 D CB 1.004 41.863 40.800 0.097 0.000 1.034 192 D HN 0.846 nan 8.370 nan 0.000 0.507 193 G N 3.915 112.846 108.800 0.218 0.000 2.442 193 G HA2 -0.294 3.687 3.960 0.035 0.000 0.219 193 G HA3 -0.294 3.687 3.960 0.035 0.000 0.219 193 G C 1.628 176.795 174.900 0.445 0.000 1.141 193 G CA 0.366 45.624 45.100 0.262 0.000 0.763 193 G HN 0.495 nan 8.290 nan 0.000 0.554 194 R N -0.859 119.910 120.500 0.449 0.000 2.159 194 R HA -0.158 4.203 4.340 0.035 0.000 0.252 194 R C 2.289 178.832 176.300 0.405 0.000 1.144 194 R CA 1.456 57.826 56.100 0.449 0.000 0.961 194 R CB -0.492 29.966 30.300 0.264 0.000 0.877 194 R HN 0.291 nan 8.270 nan 0.000 0.444 195 L N 0.066 121.447 121.223 0.264 0.000 2.456 195 L HA -0.054 4.307 4.340 0.035 0.000 0.224 195 L C 2.126 179.111 176.870 0.191 0.000 1.148 195 L CA 1.349 56.304 54.840 0.192 0.000 0.825 195 L CB -0.794 41.344 42.059 0.131 0.000 0.937 195 L HN 0.213 nan 8.230 nan 0.000 0.450 196 A N -1.705 121.249 122.820 0.222 0.000 2.015 196 A HA -0.207 4.134 4.320 0.035 0.000 0.219 196 A C 2.015 179.709 177.584 0.183 0.000 1.163 196 A CA 1.192 53.351 52.037 0.204 0.000 0.646 196 A CB -0.684 18.455 19.000 0.232 0.000 0.806 196 A HN 0.426 nan 8.150 nan 0.000 0.448 197 Y N -0.073 120.354 120.300 0.212 0.000 2.373 197 Y HA -0.135 4.436 4.550 0.034 0.000 0.293 197 Y C 2.661 178.548 175.900 -0.021 0.000 1.129 197 Y CA 1.589 59.677 58.100 -0.020 0.000 1.226 197 Y CB -0.191 38.215 38.460 -0.090 0.000 1.000 197 Y HN 0.399 nan 8.280 nan 0.000 0.549 198 Q N -0.711 119.191 119.800 0.170 0.000 2.212 198 Q HA -0.103 4.258 4.340 0.035 0.000 0.199 198 Q C 2.164 178.207 176.000 0.073 0.000 0.950 198 Q CA 0.844 56.705 55.803 0.097 0.000 0.863 198 Q CB -0.225 28.565 28.738 0.086 0.000 0.944 198 Q HN 0.432 nan 8.270 nan 0.000 0.465 199 L N 1.258 122.534 121.223 0.089 0.000 2.012 199 L HA -0.206 4.155 4.340 0.035 0.000 0.210 199 L C 2.367 179.281 176.870 0.073 0.000 1.073 199 L CA 1.803 56.689 54.840 0.077 0.000 0.748 199 L CB -0.459 41.655 42.059 0.092 0.000 0.891 199 L HN 0.053 nan 8.230 nan 0.000 0.431 200 R N -0.500 120.048 120.500 0.081 0.000 2.113 200 R HA -0.212 4.150 4.340 0.035 0.000 0.244 200 R C 1.760 178.072 176.300 0.021 0.000 1.142 200 R CA 2.209 58.336 56.100 0.043 0.000 0.953 200 R CB -0.403 29.851 30.300 -0.076 0.000 0.860 200 R HN 0.505 nan 8.270 nan 0.000 0.438 201 D N -0.694 119.715 120.400 0.016 0.000 2.289 201 D HA -0.013 4.648 4.640 0.035 0.000 0.207 201 D C 1.411 177.719 176.300 0.012 0.000 0.966 201 D CA 0.987 54.990 54.000 0.005 0.000 0.868 201 D CB 0.056 40.857 40.800 0.002 0.000 0.943 201 D HN 0.332 nan 8.370 nan 0.000 0.514 202 A N 0.231 123.064 122.820 0.021 0.000 2.119 202 A HA 0.039 4.380 4.320 0.035 0.000 0.216 202 A C 1.471 179.067 177.584 0.019 0.000 1.152 202 A CA 0.161 52.209 52.037 0.017 0.000 0.708 202 A CB -0.341 18.669 19.000 0.017 0.000 0.805 202 A HN 0.171 nan 8.150 nan 0.000 0.460 203 L N 1.450 122.691 121.223 0.029 0.000 2.583 203 L HA 0.164 4.525 4.340 0.035 0.000 0.239 203 L C 1.284 178.174 176.870 0.033 0.000 1.347 203 L CA -0.293 54.569 54.840 0.036 0.000 1.246 203 L CB -0.116 41.976 42.059 0.055 0.000 1.496 203 L HN 0.597 nan 8.230 nan 0.000 0.413 204 I N -3.106 117.477 120.570 0.023 0.000 2.830 204 I HA -0.042 4.149 4.170 0.035 0.000 0.263 204 I C 1.375 177.505 176.117 0.023 0.000 1.230 204 I CA 1.051 62.362 61.300 0.019 0.000 1.480 204 I CB -0.133 37.873 38.000 0.011 0.000 1.095 204 I HN 0.341 nan 8.210 nan 0.000 0.455 205 N N 1.528 120.244 118.700 0.026 0.000 2.205 205 N HA 0.333 5.094 4.740 0.035 0.000 0.201 205 N C 0.575 176.108 175.510 0.038 0.000 1.128 205 N CA 0.256 53.322 53.050 0.028 0.000 0.867 205 N CB 0.738 39.239 38.487 0.022 0.000 0.996 205 N HN 0.410 nan 8.380 nan 0.000 0.503 206 A N 0.471 123.321 122.820 0.050 0.000 2.445 206 A HA 0.516 4.857 4.320 0.035 0.000 0.242 206 A C 1.437 179.065 177.584 0.073 0.000 1.075 206 A CA 0.248 52.327 52.037 0.069 0.000 0.777 206 A CB 0.452 19.506 19.000 0.090 0.000 1.013 206 A HN 0.225 nan 8.150 nan 0.000 0.493 207 A N 2.153 125.021 122.820 0.081 0.000 1.898 207 A HA 0.236 4.577 4.320 0.035 0.000 0.216 207 A C 1.319 178.959 177.584 0.094 0.000 1.181 207 A CA 1.734 53.815 52.037 0.074 0.000 0.620 207 A CB -0.160 18.878 19.000 0.064 0.000 0.819 207 A HN 1.507 nan 8.150 nan 0.000 0.442 208 R N -3.130 117.452 120.500 0.136 0.000 2.764 208 R HA 0.673 5.034 4.340 0.035 0.000 0.270 208 R C -1.544 174.877 176.300 0.201 0.000 1.014 208 R CA -0.281 55.915 56.100 0.159 0.000 0.904 208 R CB 0.842 31.252 30.300 0.183 0.000 1.236 208 R HN 0.341 nan 8.270 nan 0.000 0.466 209 V N 0.787 120.804 119.914 0.173 0.000 2.376 209 V HA 0.420 4.561 4.120 0.035 0.000 0.287 209 V C -0.870 175.325 176.094 0.168 0.000 1.015 209 V CA -0.598 61.806 62.300 0.173 0.000 0.834 209 V CB 1.460 33.355 31.823 0.120 0.000 1.001 209 V HN 0.953 nan 8.190 nan 0.000 0.428 210 D N 4.066 124.573 120.400 0.178 0.000 2.396 210 D HA 0.331 4.992 4.640 0.035 0.000 0.225 210 D C -1.004 175.211 176.300 -0.141 0.000 1.121 210 D CA -0.120 53.947 54.000 0.113 0.000 0.853 210 D CB 0.742 41.743 40.800 0.336 0.000 1.043 210 D HN 0.336 nan 8.370 nan 0.000 0.500 211 F N 4.920 124.668 119.950 -0.336 0.000 2.444 211 F HA 0.431 4.979 4.527 0.034 0.000 0.342 211 F C -0.771 174.658 175.800 -0.618 0.000 1.121 211 F CA -0.467 57.312 58.000 -0.367 0.000 0.997 211 F CB 0.936 39.811 39.000 -0.208 0.000 1.130 211 F HN 0.342 nan 8.300 nan 0.000 0.454 212 H N 5.345 123.893 119.070 -0.870 0.000 2.717 212 H HA 0.196 4.772 4.556 0.035 0.000 0.366 212 H C -1.602 173.228 175.328 -0.831 0.000 1.132 212 H CA -0.739 54.906 56.048 -0.672 0.000 1.180 212 H CB 2.437 31.849 29.762 -0.582 0.000 1.678 212 H HN 0.712 nan 8.280 nan 0.000 0.537 213 W N 4.001 124.870 121.300 -0.718 0.000 2.683 213 W HA 0.269 4.950 4.660 0.035 0.000 0.329 213 W C -1.878 174.337 176.519 -0.505 0.000 1.037 213 W CA -0.728 56.322 57.345 -0.492 0.000 1.232 213 W CB 1.228 30.603 29.460 -0.142 0.000 1.390 213 W HN 0.587 nan 8.180 nan 0.000 0.465 214 Y N 5.572 125.688 120.300 -0.307 0.000 2.593 214 Y HA 0.113 4.684 4.550 0.034 0.000 0.331 214 Y C 1.289 177.121 175.900 -0.113 0.000 0.986 214 Y CA -0.397 57.621 58.100 -0.136 0.000 1.262 214 Y CB 0.591 38.952 38.460 -0.166 0.000 1.098 214 Y HN 0.319 nan 8.280 nan 0.000 0.506 215 D N 0.748 121.240 120.400 0.154 0.000 2.104 215 D HA -0.202 4.460 4.640 0.035 0.000 0.194 215 D C 1.560 177.961 176.300 0.169 0.000 0.994 215 D CA 2.096 56.247 54.000 0.252 0.000 0.830 215 D CB -0.039 40.898 40.800 0.228 0.000 0.959 215 D HN 0.638 nan 8.370 nan 0.000 0.452 216 D N -1.650 118.821 120.400 0.118 0.000 2.363 216 D HA 0.471 5.132 4.640 0.035 0.000 0.214 216 D C 0.468 176.806 176.300 0.064 0.000 1.093 216 D CA 0.019 54.075 54.000 0.092 0.000 0.837 216 D CB -0.063 40.786 40.800 0.080 0.000 0.948 216 D HN 0.282 nan 8.370 nan 0.000 0.507 217 A N 0.346 123.193 122.820 0.046 0.000 2.327 217 A HA 0.562 4.903 4.320 0.035 0.000 0.283 217 A C 0.653 178.244 177.584 0.012 0.000 1.127 217 A CA -0.645 51.404 52.037 0.020 0.000 0.810 217 A CB 1.077 20.078 19.000 0.001 0.000 1.066 217 A HN 0.236 nan 8.150 nan 0.000 0.492 218 K N -0.169 120.246 120.400 0.024 0.000 2.273 218 K HA 0.140 4.481 4.320 0.035 0.000 0.240 218 K C 1.326 177.956 176.600 0.051 0.000 1.056 218 K CA 0.436 56.753 56.287 0.049 0.000 0.910 218 K CB 0.130 32.666 32.500 0.060 0.000 1.196 218 K HN 0.956 nan 8.250 nan 0.000 0.509 219 H N 0.026 119.091 119.070 -0.008 0.000 2.267 219 H HA -0.044 4.536 4.556 0.041 0.000 0.297 219 H C 0.710 176.022 175.328 -0.026 0.000 1.080 219 H CA 2.108 58.150 56.048 -0.010 0.000 1.278 219 H CB -0.306 29.468 29.762 0.019 0.000 1.365 219 H HN 0.145 nan 8.280 nan 0.000 0.489 220 V N 4.204 124.063 119.914 -0.093 0.000 2.157 220 V HA 0.004 4.145 4.120 0.035 0.000 0.241 220 V C 1.493 177.484 176.094 -0.170 0.000 1.349 220 V CA 0.533 62.726 62.300 -0.178 0.000 1.319 220 V CB -1.242 30.544 31.823 -0.062 0.000 1.421 220 V HN 0.507 nan 8.190 nan 0.000 0.501 221 I N 0.705 121.130 120.570 -0.241 0.000 3.291 221 I HA -0.044 4.147 4.170 0.035 0.000 0.279 221 I C 2.060 177.997 176.117 -0.299 0.000 1.294 221 I CA 1.108 62.245 61.300 -0.271 0.000 1.428 221 I CB -0.613 37.154 38.000 -0.388 0.000 1.070 221 I HN 0.541 nan 8.210 nan 0.000 0.478 222 T N -2.180 112.204 114.554 -0.283 0.000 3.085 222 T HA 0.140 4.511 4.350 0.035 0.000 0.263 222 T C 1.465 176.042 174.700 -0.206 0.000 1.127 222 T CA 0.707 62.635 62.100 -0.287 0.000 1.103 222 T CB 0.171 68.883 68.868 -0.260 0.000 0.921 222 T HN 0.290 nan 8.240 nan 0.000 0.510 223 V N 1.297 121.116 119.914 -0.157 0.000 3.371 223 V HA 0.212 4.353 4.120 0.035 0.000 0.246 223 V C 1.123 177.288 176.094 0.118 0.000 1.303 223 V CA 0.304 62.516 62.300 -0.147 0.000 1.156 223 V CB 0.210 31.878 31.823 -0.257 0.000 0.929 223 V HN 0.608 nan 8.190 nan 0.000 0.459 224 N N 0.645 119.382 118.700 0.062 0.000 2.452 224 N HA 0.006 4.767 4.740 0.035 0.000 0.296 224 N C 1.343 176.917 175.510 0.107 0.000 1.304 224 N CA 0.476 53.577 53.050 0.085 0.000 0.956 224 N CB -0.249 38.254 38.487 0.025 0.000 1.106 224 N HN 0.071 nan 8.380 nan 0.000 0.555 225 S N -2.637 113.090 115.700 0.045 0.000 2.474 225 S HA -0.016 4.476 4.470 0.035 0.000 0.235 225 S C 1.675 176.244 174.600 -0.052 0.000 0.997 225 S CA 0.461 58.667 58.200 0.011 0.000 0.949 225 S CB -0.921 62.290 63.200 0.019 0.000 0.766 225 S HN 0.757 nan 8.310 nan 0.000 0.517 226 A N 2.591 125.369 122.820 -0.071 0.000 2.167 226 A HA -0.051 4.290 4.320 0.035 0.000 0.214 226 A C 2.011 179.432 177.584 -0.272 0.000 1.151 226 A CA 0.978 52.924 52.037 -0.152 0.000 0.735 226 A CB -1.082 17.774 19.000 -0.241 0.000 0.802 226 A HN 0.902 nan 8.150 nan 0.000 0.467 227 H N -1.724 117.194 119.070 -0.252 0.000 2.457 227 H HA -0.118 4.459 4.556 0.035 0.000 0.294 227 H C 1.623 176.782 175.328 -0.282 0.000 1.064 227 H CA 1.601 57.462 56.048 -0.312 0.000 1.330 227 H CB -0.466 29.183 29.762 -0.189 0.000 1.395 227 H HN 0.704 nan 8.280 nan 0.000 0.541 228 H N 0.745 119.434 119.070 -0.634 0.000 2.363 228 H HA 0.080 4.657 4.556 0.036 0.000 0.301 228 H C 2.575 177.768 175.328 -0.225 0.000 1.074 228 H CA 1.308 57.101 56.048 -0.426 0.000 1.354 228 H CB 0.237 29.741 29.762 -0.430 0.000 1.397 228 H HN 0.530 nan 8.280 nan 0.000 0.516 229 A N 0.724 123.512 122.820 -0.053 0.000 1.898 229 A HA -0.138 4.203 4.320 0.035 0.000 0.216 229 A C 2.218 179.780 177.584 -0.037 0.000 1.181 229 A CA 1.280 53.329 52.037 0.020 0.000 0.620 229 A CB -0.697 18.402 19.000 0.165 0.000 0.819 229 A HN 0.346 nan 8.150 nan 0.000 0.442 230 L N 0.168 121.215 121.223 -0.292 0.000 2.012 230 L HA -0.194 4.167 4.340 0.035 0.000 0.210 230 L C 2.163 178.816 176.870 -0.361 0.000 1.073 230 L CA 2.596 57.159 54.840 -0.462 0.000 0.748 230 L CB -0.677 40.908 42.059 -0.791 0.000 0.891 230 L HN 0.528 nan 8.230 nan 0.000 0.431 231 E N -0.534 119.499 120.200 -0.278 0.000 2.058 231 E HA -0.252 4.119 4.350 0.035 0.000 0.194 231 E C 2.103 178.612 176.600 -0.152 0.000 0.997 231 E CA 1.674 57.945 56.400 -0.214 0.000 0.801 231 E CB -0.140 29.512 29.700 -0.080 0.000 0.746 231 E HN 0.594 nan 8.360 nan 0.000 0.450 232 E N 0.496 120.646 120.200 -0.083 0.000 2.058 232 E HA -0.209 4.162 4.350 0.035 0.000 0.194 232 E C 1.728 178.305 176.600 -0.039 0.000 0.997 232 E CA 1.362 57.740 56.400 -0.036 0.000 0.801 232 E CB 0.013 29.710 29.700 -0.005 0.000 0.746 232 E HN 0.237 nan 8.360 nan 0.000 0.450 233 D N 0.054 120.416 120.400 -0.063 0.000 2.117 233 D HA -0.118 4.543 4.640 0.035 0.000 0.198 233 D C 2.074 178.339 176.300 -0.058 0.000 0.982 233 D CA 0.729 54.697 54.000 -0.052 0.000 0.828 233 D CB -0.286 40.417 40.800 -0.162 0.000 0.967 233 D HN 0.022 nan 8.370 nan 0.000 0.464 234 V N 1.115 120.797 119.914 -0.387 0.000 2.407 234 V HA -0.187 3.955 4.120 0.035 0.000 0.248 234 V C 2.450 178.385 176.094 -0.264 0.000 1.055 234 V CA 1.054 62.938 62.300 -0.694 0.000 1.049 234 V CB -0.214 31.017 31.823 -0.987 0.000 0.662 234 V HN 0.182 nan 8.190 nan 0.000 0.455 235 I N -0.060 120.410 120.570 -0.167 0.000 2.333 235 I HA -0.133 4.058 4.170 0.035 0.000 0.246 235 I C 2.620 178.763 176.117 0.043 0.000 1.106 235 I CA 1.156 62.422 61.300 -0.056 0.000 1.411 235 I CB -0.489 37.520 38.000 0.015 0.000 1.082 235 I HN 0.272 nan 8.210 nan 0.000 0.420 236 A N 0.823 123.688 122.820 0.076 0.000 1.940 236 A HA -0.283 4.058 4.320 0.035 0.000 0.219 236 A C 2.217 179.931 177.584 0.216 0.000 1.176 236 A CA 1.543 53.661 52.037 0.134 0.000 0.631 236 A CB -0.993 18.093 19.000 0.143 0.000 0.814 236 A HN 0.468 nan 8.150 nan 0.000 0.446 237 F N 0.244 120.256 119.950 0.103 0.000 2.095 237 F HA -0.196 4.352 4.527 0.036 0.000 0.298 237 F C 2.298 178.182 175.800 0.140 0.000 1.104 237 F CA 2.197 60.319 58.000 0.203 0.000 1.232 237 F CB -0.293 38.909 39.000 0.336 0.000 0.987 237 F HN 0.164 nan 8.300 nan 0.000 0.475 238 M N 0.026 119.634 119.600 0.014 0.000 2.132 238 M HA -0.201 4.300 4.480 0.035 0.000 0.263 238 M C 2.611 178.862 176.300 -0.080 0.000 1.065 238 M CA 2.002 57.099 55.300 -0.338 0.000 1.122 238 M CB -1.004 31.160 32.600 -0.727 0.000 1.365 238 M HN 0.410 nan 8.290 nan 0.000 0.411 239 Q N 0.205 120.021 119.800 0.028 0.000 2.124 239 Q HA -0.247 4.114 4.340 0.035 0.000 0.202 239 Q C 1.725 177.765 176.000 0.067 0.000 0.977 239 Q CA 1.975 57.829 55.803 0.085 0.000 0.850 239 Q CB -1.062 27.732 28.738 0.093 0.000 0.901 239 Q HN 0.520 nan 8.270 nan 0.000 0.429 240 Q N -0.056 119.773 119.800 0.049 0.000 2.364 240 Q HA -0.035 4.326 4.340 0.035 0.000 0.209 240 Q C 0.290 176.299 176.000 0.015 0.000 0.977 240 Q CA 0.991 56.820 55.803 0.043 0.000 0.885 240 Q CB 0.329 29.107 28.738 0.066 0.000 0.941 240 Q HN 0.690 nan 8.270 nan 0.000 0.464 241 E N 0.000 120.203 120.200 0.005 0.000 2.725 241 E HA 0.000 4.371 4.350 0.035 0.000 0.291 241 E CA 0.000 56.423 56.400 0.038 0.000 0.976 241 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440