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 2cvz_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKVAFIGLGA XGYPXAGHLA RRFPTLVWNR TFEKALRHQE EFGSEAVPLE DATA SEQUENCE RVAEARVIFT CLPTTREVYE VAEALYPYLR EGTYWVDATS GEPEASRRLA DATA SEQUENCE ERLREKGVTY LDAPVSGGTS GAEAGTLTVX LGGPEEAVER VRPFLAYAKK DATA SEQUENCE VVHVGPVGAG HAVKAINNAL LAVNLWAAGE GLLALVKQGV SAEKALEVIN DATA SEQUENCE ASSGRSNATE NLIPQRVLTR AFPKTFALGL LVKDLGIAXG VLDGEKAPSP DATA SEQUENCE LLRLAREVYE XAKRELGPDA DHVEALRLLE RWGGVEIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.684 176.600 0.139 0.000 1.382 2 E CA 0.000 56.497 56.400 0.162 0.000 0.976 2 E CB 0.000 29.784 29.700 0.140 0.000 0.812 3 K N 1.137 121.580 120.400 0.072 0.000 2.451 3 K HA 0.266 4.708 4.320 0.204 0.000 0.280 3 K C 0.036 176.620 176.600 -0.027 0.000 1.020 3 K CA 0.083 56.399 56.287 0.049 0.000 1.008 3 K CB 0.869 33.386 32.500 0.029 0.000 0.917 3 K HN 0.403 nan 8.250 nan 0.000 0.478 4 V N -1.036 118.893 119.914 0.026 0.000 3.074 4 V HA 0.931 5.174 4.120 0.204 0.000 0.314 4 V C -0.936 175.212 176.094 0.089 0.000 1.117 4 V CA -1.008 61.302 62.300 0.018 0.000 1.014 4 V CB 1.867 33.749 31.823 0.099 0.000 1.057 4 V HN 0.794 nan 8.190 nan 0.000 0.438 5 A N 1.851 124.741 122.820 0.117 0.000 2.515 5 A HA 0.894 5.337 4.320 0.204 0.000 0.298 5 A C -1.618 176.070 177.584 0.174 0.000 1.059 5 A CA -0.451 51.650 52.037 0.105 0.000 0.698 5 A CB 1.784 20.783 19.000 -0.002 0.000 1.289 5 A HN 1.284 nan 8.150 nan 0.000 0.404 6 F N 1.431 121.398 119.950 0.028 0.000 2.529 6 F HA 0.736 5.390 4.527 0.212 0.000 0.320 6 F C -0.753 175.075 175.800 0.047 0.000 1.118 6 F CA -0.576 57.437 58.000 0.023 0.000 0.915 6 F CB 1.574 40.516 39.000 -0.098 0.000 1.161 6 F HN 0.452 nan 8.300 nan 0.000 0.445 7 I N 4.492 125.079 120.570 0.028 0.000 2.406 7 I HA 0.594 4.886 4.170 0.204 0.000 0.290 7 I C -0.099 176.197 176.117 0.298 0.000 0.999 7 I CA -0.695 60.760 61.300 0.257 0.000 1.124 7 I CB 1.780 39.867 38.000 0.145 0.000 1.289 7 I HN 0.809 nan 8.210 nan 0.000 0.441 8 G N 6.408 115.430 108.800 0.370 0.000 2.980 8 G HA2 -0.137 3.945 3.960 0.204 0.000 0.255 8 G HA3 -0.137 3.945 3.960 0.204 0.000 0.255 8 G C -0.589 174.496 174.900 0.308 0.000 1.020 8 G CA -0.875 44.405 45.100 0.301 0.000 1.230 8 G HN 0.547 nan 8.290 nan 0.000 0.580 9 L N 2.186 123.499 121.223 0.151 0.000 2.536 9 L HA 0.470 4.933 4.340 0.204 0.000 0.242 9 L C 1.531 178.488 176.870 0.146 0.000 1.280 9 L CA 0.129 55.028 54.840 0.098 0.000 1.221 9 L CB -0.165 41.921 42.059 0.044 0.000 1.449 9 L HN 0.553 nan 8.230 nan 0.000 0.405 10 G N 0.075 108.957 108.800 0.137 0.000 2.574 10 G HA2 0.623 4.706 3.960 0.204 0.000 0.248 10 G HA3 0.623 4.706 3.960 0.204 0.000 0.248 10 G C 0.305 175.263 174.900 0.098 0.000 1.422 10 G CA -0.014 45.150 45.100 0.106 0.000 1.051 10 G HN 0.470 nan 8.290 nan 0.000 0.560 14 Y N 2.982 123.153 120.300 -0.215 0.000 2.070 14 Y HA 0.110 4.782 4.550 0.203 0.000 0.280 14 Y C -0.819 174.999 175.900 -0.137 0.000 1.148 14 Y CA 2.407 60.441 58.100 -0.110 0.000 1.125 14 Y CB -0.608 37.877 38.460 0.042 0.000 0.975 14 Y HN 0.206 nan 8.280 nan 0.000 0.492 18 G N -0.542 107.794 108.800 -0.775 0.000 2.408 18 G HA2 -0.140 3.942 3.960 0.204 0.000 0.217 18 G HA3 -0.140 3.942 3.960 0.204 0.000 0.217 18 G C 1.307 175.676 174.900 -0.885 0.000 1.150 18 G CA 1.470 45.583 45.100 -1.646 0.000 0.776 18 G HN 0.585 nan 8.290 nan 0.000 0.542 19 H N 0.375 119.194 119.070 -0.418 0.000 2.357 19 H HA 0.071 4.749 4.556 0.203 0.000 0.301 19 H C 2.736 177.979 175.328 -0.141 0.000 1.082 19 H CA 0.936 56.864 56.048 -0.201 0.000 1.342 19 H CB -0.201 29.518 29.762 -0.072 0.000 1.389 19 H HN 0.267 nan 8.280 nan 0.000 0.511 20 L N 0.216 121.450 121.223 0.019 0.000 2.017 20 L HA -0.126 4.336 4.340 0.204 0.000 0.208 20 L C 2.892 179.812 176.870 0.082 0.000 1.073 20 L CA 0.975 55.888 54.840 0.121 0.000 0.745 20 L CB -0.559 41.556 42.059 0.093 0.000 0.894 20 L HN 0.188 nan 8.230 nan 0.000 0.432 21 A N -0.017 122.795 122.820 -0.013 0.000 2.024 21 A HA -0.181 4.262 4.320 0.204 0.000 0.220 21 A C 2.269 179.846 177.584 -0.012 0.000 1.164 21 A CA 1.379 53.428 52.037 0.021 0.000 0.643 21 A CB -0.448 18.570 19.000 0.029 0.000 0.806 21 A HN 0.364 nan 8.150 nan 0.000 0.451 22 R N -2.049 118.407 120.500 -0.074 0.000 2.317 22 R HA 0.133 4.596 4.340 0.204 0.000 0.208 22 R C 1.814 178.024 176.300 -0.150 0.000 0.914 22 R CA 0.654 56.710 56.100 -0.075 0.000 1.060 22 R CB 0.120 30.385 30.300 -0.057 0.000 1.015 22 R HN 0.396 nan 8.270 nan 0.000 0.498 23 R N -0.657 119.684 120.500 -0.266 0.000 2.350 23 R HA 0.207 4.670 4.340 0.204 0.000 0.199 23 R C -0.648 175.245 176.300 -0.677 0.000 0.876 23 R CA 0.750 56.496 56.100 -0.590 0.000 1.062 23 R CB 0.622 30.324 30.300 -0.997 0.000 1.263 23 R HN -0.116 nan 8.270 nan 0.000 0.641 24 F N -0.027 119.955 119.950 0.053 0.000 2.620 24 F HA 0.580 5.231 4.527 0.207 0.000 0.320 24 F C -2.197 173.648 175.800 0.076 0.000 1.069 24 F CA -3.154 54.898 58.000 0.086 0.000 0.953 24 F CB 1.073 40.169 39.000 0.161 0.000 1.322 24 F HN -0.248 nan 8.300 nan 0.000 0.479 25 P HA 0.200 nan 4.420 nan 0.000 0.271 25 P C -0.896 176.518 177.300 0.190 0.000 1.233 25 P CA 0.172 63.380 63.100 0.179 0.000 0.764 25 P CB 0.553 32.341 31.700 0.147 0.000 0.825 26 T N 4.546 119.194 114.554 0.157 0.000 2.824 26 T HA 0.508 4.981 4.350 0.204 0.000 0.282 26 T C -0.215 174.554 174.700 0.115 0.000 0.993 26 T CA -0.540 61.648 62.100 0.147 0.000 0.967 26 T CB 0.655 69.612 68.868 0.147 0.000 0.960 26 T HN 0.101 nan 8.240 nan 0.000 0.441 27 L N 3.412 124.699 121.223 0.107 0.000 2.317 27 L HA 0.855 5.317 4.340 0.204 0.000 0.281 27 L C -0.116 176.821 176.870 0.111 0.000 1.024 27 L CA -1.232 53.670 54.840 0.104 0.000 0.810 27 L CB 1.552 43.664 42.059 0.089 0.000 1.240 27 L HN 0.447 nan 8.230 nan 0.000 0.427 28 V N -0.812 119.166 119.914 0.106 0.000 2.876 28 V HA 0.687 4.929 4.120 0.204 0.000 0.312 28 V C -1.611 174.599 176.094 0.194 0.000 1.085 28 V CA -0.734 61.616 62.300 0.083 0.000 0.945 28 V CB 2.066 33.799 31.823 -0.151 0.000 1.017 28 V HN 0.887 nan 8.190 nan 0.000 0.428 29 W N 3.388 124.709 121.300 0.036 0.000 3.127 29 W HA 0.802 5.641 4.660 0.299 0.000 0.330 29 W C -1.356 175.224 176.519 0.101 0.000 1.187 29 W CA -0.306 57.117 57.345 0.131 0.000 1.198 29 W CB 2.036 31.602 29.460 0.177 0.000 1.408 29 W HN 0.943 nan 8.180 nan 0.000 0.529 30 N N 2.799 120.949 118.700 -0.917 0.000 2.308 30 N HA 0.285 5.148 4.740 0.204 0.000 0.283 30 N C 0.657 175.336 175.510 -1.384 0.000 1.105 30 N CA -0.613 51.905 53.050 -0.888 0.000 0.840 30 N CB 1.928 40.178 38.487 -0.396 0.000 1.633 30 N HN 0.576 nan 8.380 nan 0.000 0.476 31 R N 0.863 120.734 120.500 -1.048 0.000 2.094 31 R HA -0.038 4.424 4.340 0.204 0.000 0.239 31 R C -0.230 175.930 176.300 -0.233 0.000 1.137 31 R CA 1.535 57.328 56.100 -0.512 0.000 0.943 31 R CB -0.424 29.831 30.300 -0.075 0.000 0.850 31 R HN 0.575 nan 8.270 nan 0.000 0.433 32 T N 1.467 115.920 114.554 -0.168 0.000 2.992 32 T HA 0.088 4.560 4.350 0.204 0.000 0.299 32 T C 0.200 174.852 174.700 -0.079 0.000 1.027 32 T CA -0.301 61.761 62.100 -0.064 0.000 1.001 32 T CB 0.271 69.113 68.868 -0.042 0.000 1.005 32 T HN 0.194 nan 8.240 nan 0.000 0.599 33 F N 2.346 122.175 119.950 -0.201 0.000 2.307 33 F HA -0.138 4.509 4.527 0.200 0.000 0.301 33 F C 2.452 178.199 175.800 -0.087 0.000 1.076 33 F CA 1.081 58.967 58.000 -0.189 0.000 1.383 33 F CB 0.217 39.139 39.000 -0.130 0.000 1.055 33 F HN 0.502 nan 8.300 nan 0.000 0.526 34 E N 0.868 121.065 120.200 -0.006 0.000 2.171 34 E HA -0.243 4.229 4.350 0.204 0.000 0.197 34 E C 1.912 178.458 176.600 -0.091 0.000 0.997 34 E CA 1.169 57.550 56.400 -0.032 0.000 0.810 34 E CB -0.061 29.639 29.700 -0.000 0.000 0.738 34 E HN 0.295 nan 8.360 nan 0.000 0.467 35 K N 0.173 120.509 120.400 -0.105 0.000 2.097 35 K HA -0.056 4.387 4.320 0.204 0.000 0.206 35 K C 2.073 178.655 176.600 -0.029 0.000 1.049 35 K CA 1.067 57.345 56.287 -0.015 0.000 0.933 35 K CB -0.516 31.982 32.500 -0.003 0.000 0.717 35 K HN 0.189 nan 8.250 nan 0.000 0.442 36 A N 1.293 123.904 122.820 -0.349 0.000 1.898 36 A HA -0.072 4.371 4.320 0.204 0.000 0.216 36 A C 2.320 179.718 177.584 -0.310 0.000 1.181 36 A CA 1.001 52.759 52.037 -0.464 0.000 0.620 36 A CB -0.543 17.826 19.000 -1.051 0.000 0.819 36 A HN 0.166 nan 8.150 nan 0.000 0.442 37 L N -1.098 119.920 121.223 -0.341 0.000 2.093 37 L HA -0.146 4.317 4.340 0.204 0.000 0.208 37 L C 2.787 179.642 176.870 -0.026 0.000 1.085 37 L CA 1.583 56.348 54.840 -0.125 0.000 0.755 37 L CB -0.454 41.575 42.059 -0.050 0.000 0.904 37 L HN 0.443 nan 8.230 nan 0.000 0.435 38 R N -0.895 119.614 120.500 0.015 0.000 2.075 38 R HA -0.199 4.264 4.340 0.204 0.000 0.232 38 R C 2.503 178.878 176.300 0.126 0.000 1.126 38 R CA 1.296 57.442 56.100 0.078 0.000 0.963 38 R CB -0.310 30.061 30.300 0.118 0.000 0.858 38 R HN 0.420 nan 8.270 nan 0.000 0.435 39 H N 0.567 119.675 119.070 0.064 0.000 2.353 39 H HA -0.158 4.524 4.556 0.209 0.000 0.300 39 H C 1.949 177.251 175.328 -0.043 0.000 1.090 39 H CA 2.111 58.111 56.048 -0.080 0.000 1.327 39 H CB 0.113 29.712 29.762 -0.270 0.000 1.383 39 H HN 0.390 nan 8.280 nan 0.000 0.508 40 Q N 0.637 120.489 119.800 0.087 0.000 2.061 40 Q HA -0.189 4.274 4.340 0.204 0.000 0.204 40 Q C 2.339 178.326 176.000 -0.023 0.000 0.984 40 Q CA 2.039 57.872 55.803 0.051 0.000 0.846 40 Q CB -0.116 28.645 28.738 0.038 0.000 0.902 40 Q HN 0.584 nan 8.270 nan 0.000 0.421 41 E N 0.025 120.197 120.200 -0.046 0.000 2.077 41 E HA -0.262 4.211 4.350 0.204 0.000 0.193 41 E C 1.894 178.395 176.600 -0.164 0.000 0.989 41 E CA 1.444 57.797 56.400 -0.078 0.000 0.800 41 E CB -0.038 29.626 29.700 -0.060 0.000 0.746 41 E HN 0.521 nan 8.360 nan 0.000 0.452 42 E N -1.094 118.938 120.200 -0.280 0.000 2.076 42 E HA -0.110 4.362 4.350 0.204 0.000 0.190 42 E C 1.282 177.447 176.600 -0.726 0.000 0.979 42 E CA 0.887 56.953 56.400 -0.557 0.000 0.807 42 E CB 0.029 29.260 29.700 -0.783 0.000 0.761 42 E HN 0.318 nan 8.360 nan 0.000 0.454 43 F N -1.288 118.472 119.950 -0.317 0.000 2.724 43 F HA 0.368 5.017 4.527 0.204 0.000 0.306 43 F C 1.331 177.030 175.800 -0.168 0.000 1.100 43 F CA 0.179 57.995 58.000 -0.306 0.000 1.255 43 F CB 1.609 40.286 39.000 -0.538 0.000 1.072 43 F HN 0.197 nan 8.300 nan 0.000 0.589 44 G N 1.093 109.909 108.800 0.027 0.000 2.132 44 G HA2 -0.286 3.796 3.960 0.204 0.000 0.234 44 G HA3 -0.286 3.796 3.960 0.204 0.000 0.234 44 G C 0.301 175.246 174.900 0.075 0.000 0.989 44 G CA 0.225 45.348 45.100 0.038 0.000 0.676 44 G HN 0.443 nan 8.290 nan 0.000 0.522 45 S N -0.986 114.785 115.700 0.119 0.000 2.655 45 S HA 0.650 5.242 4.470 0.204 0.000 0.265 45 S C 0.038 174.704 174.600 0.111 0.000 1.240 45 S CA -0.048 58.239 58.200 0.144 0.000 0.986 45 S CB 2.203 65.558 63.200 0.258 0.000 0.985 45 S HN 0.548 nan 8.310 nan 0.000 0.562 46 E N -0.046 120.216 120.200 0.103 0.000 2.155 46 E HA 0.520 4.993 4.350 0.204 0.000 0.264 46 E C -0.840 175.825 176.600 0.108 0.000 0.886 46 E CA -0.917 55.541 56.400 0.096 0.000 0.752 46 E CB 1.355 31.110 29.700 0.092 0.000 1.133 46 E HN 0.841 nan 8.360 nan 0.000 0.414 47 A N 3.754 126.636 122.820 0.103 0.000 2.454 47 A HA 0.444 4.886 4.320 0.204 0.000 0.260 47 A C -0.025 177.757 177.584 0.329 0.000 1.106 47 A CA -0.250 51.862 52.037 0.125 0.000 0.780 47 A CB 0.151 19.140 19.000 -0.019 0.000 1.044 47 A HN 0.488 nan 8.150 nan 0.000 0.498 48 V N 0.071 120.251 119.914 0.443 0.000 3.130 48 V HA 0.789 5.031 4.120 0.204 0.000 0.310 48 V C -3.144 173.216 176.094 0.443 0.000 1.158 48 V CA -2.697 59.824 62.300 0.368 0.000 1.029 48 V CB 1.623 33.564 31.823 0.197 0.000 1.057 48 V HN 0.606 nan 8.190 nan 0.000 0.436 49 P HA 0.263 nan 4.420 nan 0.000 0.272 49 P C 0.683 177.978 177.300 -0.009 0.000 1.223 49 P CA -0.309 62.842 63.100 0.085 0.000 0.784 49 P CB 0.731 32.399 31.700 -0.052 0.000 0.923 50 L N 2.854 123.897 121.223 -0.299 0.000 2.043 50 L HA -0.253 4.209 4.340 0.204 0.000 0.212 50 L C 1.699 178.318 176.870 -0.419 0.000 1.075 50 L CA 2.141 56.554 54.840 -0.712 0.000 0.752 50 L CB -1.189 40.191 42.059 -1.130 0.000 0.891 50 L HN 0.296 nan 8.230 nan 0.000 0.432 51 E N -0.249 119.701 120.200 -0.415 0.000 2.130 51 E HA -0.212 4.260 4.350 0.204 0.000 0.196 51 E C 2.273 178.662 176.600 -0.351 0.000 0.998 51 E CA 1.342 57.398 56.400 -0.573 0.000 0.806 51 E CB -0.315 28.909 29.700 -0.794 0.000 0.738 51 E HN 0.478 nan 8.360 nan 0.000 0.459 52 R N 0.069 120.444 120.500 -0.207 0.000 2.237 52 R HA -0.008 4.454 4.340 0.204 0.000 0.219 52 R C 1.987 178.242 176.300 -0.076 0.000 1.080 52 R CA 0.522 56.559 56.100 -0.105 0.000 0.995 52 R CB -0.176 30.102 30.300 -0.036 0.000 0.875 52 R HN 0.093 nan 8.270 nan 0.000 0.462 53 V N 1.117 120.970 119.914 -0.102 0.000 2.568 53 V HA -0.243 3.999 4.120 0.204 0.000 0.253 53 V C 2.317 178.350 176.094 -0.102 0.000 1.072 53 V CA 1.856 64.099 62.300 -0.095 0.000 1.084 53 V CB -0.555 31.178 31.823 -0.150 0.000 0.676 53 V HN 0.366 nan 8.190 nan 0.000 0.469 54 A N -0.566 122.202 122.820 -0.087 0.000 2.178 54 A HA -0.187 4.256 4.320 0.204 0.000 0.218 54 A C 2.070 179.629 177.584 -0.042 0.000 1.157 54 A CA 1.354 53.363 52.037 -0.047 0.000 0.689 54 A CB -0.401 18.613 19.000 0.023 0.000 0.787 54 A HN 0.652 nan 8.150 nan 0.000 0.465 55 E N -0.011 120.164 120.200 -0.041 0.000 2.358 55 E HA 0.162 4.634 4.350 0.204 0.000 0.195 55 E C 0.932 177.510 176.600 -0.036 0.000 1.010 55 E CA 0.187 56.571 56.400 -0.027 0.000 0.856 55 E CB -0.083 29.610 29.700 -0.013 0.000 0.795 55 E HN 0.634 nan 8.360 nan 0.000 0.504 56 A N 1.086 123.872 122.820 -0.057 0.000 2.371 56 A HA 0.182 4.624 4.320 0.204 0.000 0.257 56 A C 1.057 178.574 177.584 -0.113 0.000 1.089 56 A CA -0.238 51.752 52.037 -0.078 0.000 0.794 56 A CB 0.769 19.715 19.000 -0.089 0.000 1.029 56 A HN 0.027 nan 8.150 nan 0.000 0.488 57 R N 0.783 121.198 120.500 -0.141 0.000 2.119 57 R HA 0.073 4.535 4.340 0.204 0.000 0.222 57 R C -0.261 175.904 176.300 -0.225 0.000 1.088 57 R CA 1.595 57.602 56.100 -0.155 0.000 0.984 57 R CB -0.207 29.997 30.300 -0.160 0.000 0.884 57 R HN 0.473 nan 8.270 nan 0.000 0.447 58 V N 1.554 121.254 119.914 -0.357 0.000 2.577 58 V HA 0.394 4.637 4.120 0.204 0.000 0.303 58 V C -0.523 175.338 176.094 -0.388 0.000 1.042 58 V CA -0.863 61.167 62.300 -0.450 0.000 0.872 58 V CB 2.035 33.386 31.823 -0.786 0.000 0.998 58 V HN 0.026 nan 8.190 nan 0.000 0.423 59 I N 4.787 125.063 120.570 -0.491 0.000 2.354 59 I HA 0.516 4.808 4.170 0.204 0.000 0.292 59 I C -0.964 174.683 176.117 -0.783 0.000 0.989 59 I CA -0.219 60.741 61.300 -0.568 0.000 1.188 59 I CB 1.416 38.934 38.000 -0.803 0.000 1.342 59 I HN 0.411 nan 8.210 nan 0.000 0.457 60 F N 3.333 122.922 119.950 -0.601 0.000 2.480 60 F HA 0.567 5.215 4.527 0.202 0.000 0.329 60 F C 0.487 175.746 175.800 -0.903 0.000 1.091 60 F CA -0.546 57.043 58.000 -0.685 0.000 0.972 60 F CB 2.198 40.773 39.000 -0.707 0.000 1.150 60 F HN 0.337 nan 8.300 nan 0.000 0.467 61 T N -1.207 113.092 114.554 -0.425 0.000 2.893 61 T HA 0.522 4.995 4.350 0.204 0.000 0.293 61 T C -1.257 173.394 174.700 -0.082 0.000 1.027 61 T CA -0.854 61.112 62.100 -0.223 0.000 0.988 61 T CB 1.417 70.397 68.868 0.186 0.000 1.043 61 T HN 0.775 nan 8.240 nan 0.000 0.461 62 C N 4.352 123.680 119.300 0.047 0.000 3.362 62 C HA 0.602 5.185 4.460 0.204 0.000 0.276 62 C C -0.625 174.488 174.990 0.205 0.000 1.102 62 C CA -0.547 58.579 59.018 0.179 0.000 1.361 62 C CB -1.877 26.043 27.740 0.299 0.000 1.822 62 C HN 0.929 nan 8.230 nan 0.000 0.538 63 L N 3.957 125.296 121.223 0.194 0.000 2.347 63 L HA 0.572 5.035 4.340 0.204 0.000 0.268 63 L C -1.378 175.587 176.870 0.159 0.000 1.019 63 L CA -1.923 53.030 54.840 0.188 0.000 0.806 63 L CB 0.966 43.150 42.059 0.209 0.000 1.339 63 L HN 0.149 nan 8.230 nan 0.000 0.463 64 P HA -0.078 nan 4.420 nan 0.000 0.213 64 P C 0.013 177.374 177.300 0.103 0.000 1.170 64 P CA 1.170 64.340 63.100 0.118 0.000 0.898 64 P CB 0.143 31.902 31.700 0.098 0.000 0.787 65 T N -7.304 107.306 114.554 0.094 0.000 2.812 65 T HA 0.300 4.773 4.350 0.204 0.000 0.294 65 T C 0.915 175.663 174.700 0.079 0.000 1.159 65 T CA -0.498 61.640 62.100 0.063 0.000 1.008 65 T CB 0.760 69.649 68.868 0.035 0.000 1.289 65 T HN -0.279 nan 8.240 nan 0.000 0.514 66 T N 0.370 114.951 114.554 0.044 0.000 2.849 66 T HA -0.085 4.388 4.350 0.204 0.000 0.270 66 T C 1.910 176.703 174.700 0.155 0.000 1.066 66 T CA 1.540 63.699 62.100 0.099 0.000 1.130 66 T CB -0.367 68.530 68.868 0.048 0.000 0.864 66 T HN 0.648 nan 8.240 nan 0.000 0.481 67 R N 1.081 121.608 120.500 0.046 0.000 2.083 67 R HA -0.161 4.302 4.340 0.204 0.000 0.237 67 R C 2.062 178.430 176.300 0.114 0.000 1.137 67 R CA 1.750 57.856 56.100 0.009 0.000 0.951 67 R CB -0.078 30.208 30.300 -0.023 0.000 0.851 67 R HN 0.287 nan 8.270 nan 0.000 0.434 68 E N -0.219 120.060 120.200 0.131 0.000 2.152 68 E HA -0.091 4.382 4.350 0.204 0.000 0.192 68 E C 1.889 178.617 176.600 0.213 0.000 0.983 68 E CA 1.005 57.505 56.400 0.166 0.000 0.818 68 E CB 0.045 29.844 29.700 0.165 0.000 0.758 68 E HN 0.144 nan 8.360 nan 0.000 0.467 69 V N 0.149 120.199 119.914 0.227 0.000 2.358 69 V HA -0.268 3.974 4.120 0.204 0.000 0.246 69 V C 1.667 177.852 176.094 0.152 0.000 1.047 69 V CA 1.623 64.067 62.300 0.240 0.000 1.035 69 V CB -0.597 31.356 31.823 0.216 0.000 0.658 69 V HN 0.309 nan 8.190 nan 0.000 0.452 70 Y N 0.919 121.214 120.300 -0.009 0.000 2.145 70 Y HA -0.236 4.439 4.550 0.209 0.000 0.286 70 Y C 2.660 178.557 175.900 -0.006 0.000 1.145 70 Y CA 2.046 60.112 58.100 -0.057 0.000 1.148 70 Y CB -0.142 38.279 38.460 -0.065 0.000 0.981 70 Y HN 0.324 nan 8.280 nan 0.000 0.507 71 E N -0.672 119.652 120.200 0.207 0.000 2.058 71 E HA -0.221 4.251 4.350 0.204 0.000 0.194 71 E C 2.208 178.888 176.600 0.133 0.000 0.997 71 E CA 1.799 58.288 56.400 0.148 0.000 0.801 71 E CB -0.397 29.390 29.700 0.144 0.000 0.746 71 E HN 0.249 nan 8.360 nan 0.000 0.450 72 V N 1.379 121.394 119.914 0.169 0.000 2.358 72 V HA -0.246 3.997 4.120 0.204 0.000 0.246 72 V C 2.340 178.563 176.094 0.215 0.000 1.047 72 V CA 1.731 64.131 62.300 0.168 0.000 1.035 72 V CB -0.712 31.258 31.823 0.245 0.000 0.658 72 V HN 0.320 nan 8.190 nan 0.000 0.452 73 A N -0.258 122.676 122.820 0.191 0.000 1.902 73 A HA -0.206 4.236 4.320 0.204 0.000 0.217 73 A C 2.184 179.826 177.584 0.096 0.000 1.181 73 A CA 1.689 53.775 52.037 0.082 0.000 0.623 73 A CB -0.429 18.356 19.000 -0.358 0.000 0.818 73 A HN 0.509 nan 8.150 nan 0.000 0.443 74 E N -0.009 120.221 120.200 0.049 0.000 2.110 74 E HA -0.117 4.356 4.350 0.204 0.000 0.193 74 E C 2.240 178.901 176.600 0.102 0.000 0.988 74 E CA 1.229 57.657 56.400 0.047 0.000 0.804 74 E CB -0.632 29.079 29.700 0.019 0.000 0.745 74 E HN 0.595 nan 8.360 nan 0.000 0.458 75 A N 0.569 123.452 122.820 0.104 0.000 2.015 75 A HA -0.051 4.391 4.320 0.204 0.000 0.219 75 A C 2.228 179.924 177.584 0.186 0.000 1.163 75 A CA 0.775 52.877 52.037 0.109 0.000 0.646 75 A CB -0.347 18.677 19.000 0.041 0.000 0.806 75 A HN 0.177 nan 8.150 nan 0.000 0.448 76 L N -2.649 118.694 121.223 0.200 0.000 2.477 76 L HA 0.026 4.489 4.340 0.204 0.000 0.220 76 L C 2.181 179.193 176.870 0.236 0.000 1.106 76 L CA 0.223 55.225 54.840 0.269 0.000 0.851 76 L CB -0.348 41.843 42.059 0.219 0.000 0.994 76 L HN 0.496 nan 8.230 nan 0.000 0.462 77 Y N 2.319 122.651 120.300 0.052 0.000 2.062 77 Y HA -0.297 4.324 4.550 0.117 0.000 0.273 77 Y C -0.504 175.335 175.900 -0.102 0.000 1.206 77 Y CA 2.525 60.610 58.100 -0.026 0.000 1.125 77 Y CB -1.444 36.982 38.460 -0.057 0.000 0.951 77 Y HN 0.167 nan 8.280 nan 0.000 0.501 78 P HA -0.152 nan 4.420 nan 0.000 0.220 78 P C 0.642 177.608 177.300 -0.557 0.000 1.148 78 P CA 1.910 64.748 63.100 -0.437 0.000 0.803 78 P CB -0.211 31.112 31.700 -0.628 0.000 0.782 79 Y N -1.670 118.589 120.300 -0.067 0.000 2.509 79 Y HA 0.183 4.774 4.550 0.070 0.000 0.270 79 Y C 1.254 177.100 175.900 -0.090 0.000 1.103 79 Y CA -0.473 57.584 58.100 -0.070 0.000 1.278 79 Y CB -0.910 37.519 38.460 -0.053 0.000 1.087 79 Y HN -0.204 nan 8.280 nan 0.000 0.542 80 L N 2.556 123.781 121.223 0.002 0.000 2.578 80 L HA -0.006 4.457 4.340 0.204 0.000 0.279 80 L C 0.276 177.095 176.870 -0.085 0.000 1.227 80 L CA 0.640 55.459 54.840 -0.036 0.000 0.900 80 L CB 0.240 42.265 42.059 -0.057 0.000 1.144 80 L HN 0.162 nan 8.230 nan 0.000 0.496 81 R N 2.698 123.160 120.500 -0.064 0.000 2.604 81 R HA 0.358 4.820 4.340 0.204 0.000 0.287 81 R C -0.521 175.722 176.300 -0.096 0.000 0.970 81 R CA -0.948 55.107 56.100 -0.075 0.000 0.946 81 R CB 1.281 31.550 30.300 -0.052 0.000 1.127 81 R HN 0.537 nan 8.270 nan 0.000 0.473 82 E N 0.328 120.470 120.200 -0.097 0.000 2.413 82 E HA 0.061 4.533 4.350 0.204 0.000 0.263 82 E C 0.694 177.220 176.600 -0.124 0.000 1.015 82 E CA 0.888 57.223 56.400 -0.109 0.000 0.916 82 E CB 0.488 30.135 29.700 -0.088 0.000 0.947 82 E HN 0.892 nan 8.360 nan 0.000 0.440 83 G N 2.736 111.430 108.800 -0.176 0.000 2.176 83 G HA2 -0.257 3.826 3.960 0.204 0.000 0.253 83 G HA3 -0.257 3.826 3.960 0.204 0.000 0.253 83 G C 0.368 175.063 174.900 -0.341 0.000 0.979 83 G CA 0.278 45.239 45.100 -0.232 0.000 0.641 83 G HN 0.504 nan 8.290 nan 0.000 0.530 84 T N 0.392 114.768 114.554 -0.296 0.000 2.909 84 T HA 0.577 5.049 4.350 0.204 0.000 0.289 84 T C -0.406 174.048 174.700 -0.409 0.000 1.005 84 T CA 0.181 62.123 62.100 -0.262 0.000 1.084 84 T CB 1.129 69.917 68.868 -0.133 0.000 0.975 84 T HN 0.206 nan 8.240 nan 0.000 0.509 85 Y N 0.638 120.852 120.300 -0.144 0.000 2.409 85 Y HA 0.441 5.115 4.550 0.206 0.000 0.339 85 Y C -0.398 175.411 175.900 -0.153 0.000 1.033 85 Y CA -0.987 57.026 58.100 -0.145 0.000 1.094 85 Y CB 1.392 39.709 38.460 -0.239 0.000 1.210 85 Y HN 0.592 nan 8.280 nan 0.000 0.456 86 W N 5.270 126.493 121.300 -0.128 0.000 2.336 86 W HA 0.585 5.315 4.660 0.117 0.000 0.315 86 W C -1.861 174.442 176.519 -0.359 0.000 1.016 86 W CA -1.198 56.025 57.345 -0.204 0.000 1.318 86 W CB 1.298 30.731 29.460 -0.046 0.000 1.247 86 W HN 0.227 nan 8.180 nan 0.000 0.414 87 V N 6.345 126.076 119.914 -0.306 0.000 2.334 87 V HA 0.015 4.257 4.120 0.204 0.000 0.267 87 V C -0.129 175.894 176.094 -0.118 0.000 1.040 87 V CA -0.144 61.954 62.300 -0.337 0.000 0.866 87 V CB 1.047 32.463 31.823 -0.677 0.000 1.019 87 V HN 0.350 nan 8.190 nan 0.000 0.468 88 D N 4.506 124.879 120.400 -0.045 0.000 2.428 88 D HA 0.461 5.224 4.640 0.204 0.000 0.221 88 D C 0.741 177.133 176.300 0.153 0.000 1.123 88 D CA -0.215 53.880 54.000 0.159 0.000 0.869 88 D CB 1.745 42.707 40.800 0.269 0.000 1.032 88 D HN 0.553 nan 8.370 nan 0.000 0.506 89 A N 3.253 126.174 122.820 0.169 0.000 2.278 89 A HA 0.129 4.571 4.320 0.204 0.000 0.212 89 A C 1.036 178.735 177.584 0.191 0.000 1.213 89 A CA -0.071 52.070 52.037 0.173 0.000 0.840 89 A CB -0.222 18.873 19.000 0.158 0.000 0.866 89 A HN 0.482 nan 8.150 nan 0.000 0.489 90 T N 1.160 115.859 114.554 0.242 0.000 2.926 90 T HA 0.175 4.648 4.350 0.204 0.000 0.307 90 T C 0.515 175.359 174.700 0.241 0.000 1.059 90 T CA 0.342 62.574 62.100 0.219 0.000 1.122 90 T CB 0.787 69.785 68.868 0.216 0.000 0.972 90 T HN 0.178 nan 8.240 nan 0.000 0.545 91 S N 2.485 118.280 115.700 0.158 0.000 2.701 91 S HA 0.411 5.004 4.470 0.204 0.000 0.317 91 S C 0.872 175.476 174.600 0.007 0.000 1.149 91 S CA -0.838 57.451 58.200 0.148 0.000 1.052 91 S CB -0.070 63.199 63.200 0.116 0.000 1.257 91 S HN 0.840 nan 8.310 nan 0.000 0.532 92 G N 1.770 110.391 108.800 -0.298 0.000 2.613 92 G HA2 0.497 4.579 3.960 0.204 0.000 0.303 92 G HA3 0.497 4.579 3.960 0.204 0.000 0.303 92 G C -0.824 173.775 174.900 -0.502 0.000 1.312 92 G CA -0.806 43.939 45.100 -0.592 0.000 1.036 92 G HN 0.544 nan 8.290 nan 0.000 0.513 93 E N 0.558 120.576 120.200 -0.303 0.000 2.200 93 E HA 0.180 4.652 4.350 0.204 0.000 0.283 93 E C -1.622 174.964 176.600 -0.024 0.000 1.015 93 E CA -1.532 54.804 56.400 -0.108 0.000 0.819 93 E CB 2.343 32.006 29.700 -0.061 0.000 1.081 93 E HN 0.107 nan 8.360 nan 0.000 0.397 94 P HA -0.247 nan 4.420 nan 0.000 0.213 94 P C 1.183 178.541 177.300 0.097 0.000 1.170 94 P CA 1.153 64.342 63.100 0.148 0.000 0.902 94 P CB 0.338 32.107 31.700 0.116 0.000 0.789 95 E N -0.261 119.969 120.200 0.050 0.000 2.031 95 E HA -0.173 4.299 4.350 0.204 0.000 0.193 95 E C 1.997 178.612 176.600 0.024 0.000 0.994 95 E CA 1.807 58.224 56.400 0.029 0.000 0.800 95 E CB -1.283 28.424 29.700 0.011 0.000 0.752 95 E HN 0.049 nan 8.360 nan 0.000 0.447 96 A N -0.205 122.626 122.820 0.020 0.000 1.940 96 A HA -0.170 4.273 4.320 0.204 0.000 0.219 96 A C 2.428 180.072 177.584 0.100 0.000 1.176 96 A CA 1.977 54.047 52.037 0.055 0.000 0.631 96 A CB -0.671 18.326 19.000 -0.004 0.000 0.814 96 A HN 0.287 nan 8.150 nan 0.000 0.446 97 S N -0.683 115.038 115.700 0.034 0.000 2.383 97 S HA -0.109 4.483 4.470 0.204 0.000 0.227 97 S C 2.049 176.523 174.600 -0.211 0.000 1.026 97 S CA 1.096 59.240 58.200 -0.093 0.000 0.981 97 S CB -0.275 63.043 63.200 0.196 0.000 0.818 97 S HN 0.603 nan 8.310 nan 0.000 0.472 98 R N 0.973 121.444 120.500 -0.049 0.000 2.096 98 R HA 0.025 4.487 4.340 0.204 0.000 0.235 98 R C 2.560 178.798 176.300 -0.103 0.000 1.127 98 R CA 1.061 57.130 56.100 -0.052 0.000 0.968 98 R CB -0.199 30.105 30.300 0.007 0.000 0.861 98 R HN 0.340 nan 8.270 nan 0.000 0.440 99 R N 0.331 120.788 120.500 -0.071 0.000 2.075 99 R HA -0.126 4.337 4.340 0.204 0.000 0.232 99 R C 2.325 178.519 176.300 -0.175 0.000 1.126 99 R CA 1.059 57.123 56.100 -0.060 0.000 0.963 99 R CB -0.479 29.846 30.300 0.041 0.000 0.858 99 R HN 0.121 nan 8.270 nan 0.000 0.435 100 L N 0.954 121.978 121.223 -0.331 0.000 2.046 100 L HA -0.083 4.380 4.340 0.204 0.000 0.208 100 L C 2.252 178.775 176.870 -0.578 0.000 1.077 100 L CA 1.901 56.343 54.840 -0.664 0.000 0.747 100 L CB -0.627 40.820 42.059 -1.020 0.000 0.896 100 L HN 0.113 nan 8.230 nan 0.000 0.432 101 A N -0.908 121.572 122.820 -0.566 0.000 1.933 101 A HA -0.270 4.173 4.320 0.204 0.000 0.218 101 A C 2.333 179.813 177.584 -0.173 0.000 1.175 101 A CA 1.837 53.668 52.037 -0.345 0.000 0.628 101 A CB -0.697 18.202 19.000 -0.168 0.000 0.814 101 A HN 0.636 nan 8.150 nan 0.000 0.444 102 E N -0.602 119.505 120.200 -0.154 0.000 2.072 102 E HA -0.229 4.243 4.350 0.204 0.000 0.191 102 E C 2.244 178.791 176.600 -0.088 0.000 0.985 102 E CA 1.310 57.655 56.400 -0.091 0.000 0.801 102 E CB -0.071 29.586 29.700 -0.071 0.000 0.750 102 E HN 0.567 nan 8.360 nan 0.000 0.452 103 R N 0.290 120.712 120.500 -0.130 0.000 2.115 103 R HA -0.029 4.433 4.340 0.204 0.000 0.226 103 R C 2.212 178.494 176.300 -0.029 0.000 1.100 103 R CA 0.836 56.884 56.100 -0.087 0.000 0.980 103 R CB -0.202 30.005 30.300 -0.155 0.000 0.875 103 R HN 0.208 nan 8.270 nan 0.000 0.445 104 L N 0.090 121.245 121.223 -0.114 0.000 2.141 104 L HA -0.031 4.431 4.340 0.204 0.000 0.209 104 L C 2.647 179.488 176.870 -0.048 0.000 1.094 104 L CA 1.257 56.049 54.840 -0.079 0.000 0.763 104 L CB -0.348 41.619 42.059 -0.154 0.000 0.908 104 L HN 0.242 nan 8.230 nan 0.000 0.437 105 R N 0.637 121.107 120.500 -0.050 0.000 2.193 105 R HA -0.163 4.300 4.340 0.204 0.000 0.229 105 R C 1.872 178.151 176.300 -0.036 0.000 1.110 105 R CA 1.083 57.159 56.100 -0.041 0.000 0.988 105 R CB 0.019 30.299 30.300 -0.032 0.000 0.871 105 R HN 0.446 nan 8.270 nan 0.000 0.458 106 E N -0.153 120.039 120.200 -0.013 0.000 2.274 106 E HA -0.106 4.366 4.350 0.204 0.000 0.194 106 E C 1.075 177.651 176.600 -0.041 0.000 0.996 106 E CA 0.586 56.988 56.400 0.002 0.000 0.840 106 E CB 0.221 29.962 29.700 0.069 0.000 0.772 106 E HN 0.115 nan 8.360 nan 0.000 0.491 107 K N -0.232 120.117 120.400 -0.086 0.000 2.387 107 K HA 0.099 4.542 4.320 0.204 0.000 0.198 107 K C 0.797 177.316 176.600 -0.135 0.000 1.022 107 K CA 0.485 56.664 56.287 -0.179 0.000 1.128 107 K CB 1.150 33.462 32.500 -0.312 0.000 0.853 107 K HN 0.248 nan 8.250 nan 0.000 0.523 108 G N 1.256 109.995 108.800 -0.102 0.000 2.147 108 G HA2 -0.223 3.860 3.960 0.204 0.000 0.244 108 G HA3 -0.223 3.860 3.960 0.204 0.000 0.244 108 G C -0.009 174.808 174.900 -0.139 0.000 1.005 108 G CA 0.183 45.217 45.100 -0.110 0.000 0.713 108 G HN 0.111 nan 8.290 nan 0.000 0.515 109 V N 0.898 120.746 119.914 -0.110 0.000 2.427 109 V HA 0.621 4.863 4.120 0.204 0.000 0.286 109 V C 0.570 176.618 176.094 -0.077 0.000 1.034 109 V CA -0.131 62.110 62.300 -0.099 0.000 0.893 109 V CB 1.829 33.654 31.823 0.003 0.000 0.982 109 V HN 0.272 nan 8.190 nan 0.000 0.452 110 T N 5.266 119.738 114.554 -0.137 0.000 2.753 110 T HA 0.348 4.821 4.350 0.204 0.000 0.297 110 T C -0.650 174.122 174.700 0.120 0.000 0.981 110 T CA -0.019 62.063 62.100 -0.030 0.000 0.956 110 T CB 0.075 68.889 68.868 -0.090 0.000 0.936 110 T HN 0.542 nan 8.240 nan 0.000 0.463 111 Y N 4.350 124.651 120.300 0.003 0.000 2.304 111 Y HA 0.574 5.242 4.550 0.197 0.000 0.328 111 Y C -1.175 174.741 175.900 0.027 0.000 1.123 111 Y CA -1.024 57.082 58.100 0.009 0.000 1.218 111 Y CB 0.510 38.895 38.460 -0.126 0.000 1.207 111 Y HN 0.452 nan 8.280 nan 0.000 0.495 112 L N 6.262 127.126 121.223 -0.600 0.000 2.438 112 L HA 0.291 4.753 4.340 0.204 0.000 0.270 112 L C -1.280 175.175 176.870 -0.692 0.000 0.972 112 L CA -0.901 53.681 54.840 -0.429 0.000 0.831 112 L CB 1.917 43.841 42.059 -0.224 0.000 1.273 112 L HN 0.641 nan 8.230 nan 0.000 0.405 113 D N 2.455 122.593 120.400 -0.436 0.000 2.312 113 D HA 0.428 5.191 4.640 0.204 0.000 0.252 113 D C 0.062 176.174 176.300 -0.313 0.000 1.150 113 D CA -0.442 53.280 54.000 -0.463 0.000 0.870 113 D CB 1.980 42.288 40.800 -0.820 0.000 1.153 113 D HN 0.543 nan 8.370 nan 0.000 0.457 114 A N 3.301 126.010 122.820 -0.185 0.000 3.176 114 A HA 0.342 4.785 4.320 0.204 0.000 0.265 114 A C -2.493 175.123 177.584 0.054 0.000 0.936 114 A CA -1.059 50.954 52.037 -0.040 0.000 1.033 114 A CB 0.338 19.350 19.000 0.021 0.000 1.158 114 A HN 0.427 nan 8.150 nan 0.000 0.485 115 P HA 0.301 nan 4.420 nan 0.000 0.269 115 P C 0.125 177.476 177.300 0.084 0.000 1.217 115 P CA 0.385 63.551 63.100 0.110 0.000 0.783 115 P CB 1.257 33.054 31.700 0.162 0.000 0.898 116 V N -2.559 117.393 119.914 0.064 0.000 3.102 116 V HA 0.864 5.106 4.120 0.204 0.000 0.312 116 V C -0.551 175.538 176.094 -0.009 0.000 1.135 116 V CA -0.924 61.403 62.300 0.045 0.000 1.022 116 V CB 1.742 33.592 31.823 0.045 0.000 1.056 116 V HN 0.658 nan 8.190 nan 0.000 0.436 117 S N -0.046 115.649 115.700 -0.008 0.000 2.541 117 S HA 0.855 5.448 4.470 0.204 0.000 0.280 117 S C 0.338 174.921 174.600 -0.028 0.000 1.112 117 S CA 0.540 58.715 58.200 -0.042 0.000 0.925 117 S CB 1.412 64.598 63.200 -0.023 0.000 1.067 117 S HN 2.570 nan 8.310 nan 0.000 0.479 118 G N 1.695 110.466 108.800 -0.049 0.000 2.935 118 G HA2 0.355 4.437 3.960 0.204 0.000 0.213 118 G HA3 0.355 4.437 3.960 0.204 0.000 0.213 118 G C 1.079 175.961 174.900 -0.029 0.000 0.984 118 G CA 0.501 45.588 45.100 -0.022 0.000 0.790 118 G HN 1.998 nan 8.290 nan 0.000 0.538 119 G N -0.581 108.171 108.800 -0.079 0.000 2.804 119 G HA2 0.124 4.206 3.960 0.204 0.000 0.230 119 G HA3 0.124 4.206 3.960 0.204 0.000 0.230 119 G C 1.186 176.072 174.900 -0.024 0.000 1.386 119 G CA 1.190 46.245 45.100 -0.074 0.000 0.875 119 G HN 1.764 nan 8.290 nan 0.000 0.557 120 T N -2.255 112.305 114.554 0.010 0.000 2.915 120 T HA -0.042 4.431 4.350 0.204 0.000 0.269 120 T C 2.676 177.404 174.700 0.046 0.000 1.071 120 T CA 2.537 64.657 62.100 0.035 0.000 1.132 120 T CB -0.517 68.385 68.868 0.056 0.000 0.878 120 T HN 1.918 nan 8.240 nan 0.000 0.479 121 S N 1.413 117.139 115.700 0.045 0.000 2.387 121 S HA 0.141 4.734 4.470 0.204 0.000 0.226 121 S C 2.402 177.030 174.600 0.046 0.000 1.026 121 S CA 0.697 58.925 58.200 0.048 0.000 0.972 121 S CB -1.203 62.023 63.200 0.043 0.000 0.814 121 S HN 0.619 nan 8.310 nan 0.000 0.477 122 G N 1.269 110.088 108.800 0.032 0.000 2.421 122 G HA2 0.190 4.272 3.960 0.204 0.000 0.217 122 G HA3 0.190 4.272 3.960 0.204 0.000 0.217 122 G C 1.613 176.535 174.900 0.037 0.000 1.143 122 G CA 0.596 45.711 45.100 0.025 0.000 0.784 122 G HN 0.734 nan 8.290 nan 0.000 0.541 123 A N 1.041 123.886 122.820 0.042 0.000 1.898 123 A HA 0.030 4.473 4.320 0.204 0.000 0.216 123 A C 2.142 179.837 177.584 0.184 0.000 1.181 123 A CA 1.780 53.855 52.037 0.064 0.000 0.620 123 A CB -0.305 18.706 19.000 0.017 0.000 0.819 123 A HN 0.437 nan 8.150 nan 0.000 0.442 124 E N -0.199 120.093 120.200 0.152 0.000 2.072 124 E HA -0.066 4.407 4.350 0.204 0.000 0.191 124 E C 2.203 178.967 176.600 0.273 0.000 0.985 124 E CA 0.921 57.434 56.400 0.189 0.000 0.801 124 E CB -0.253 29.515 29.700 0.114 0.000 0.750 124 E HN 0.603 nan 8.360 nan 0.000 0.452 125 A N 0.484 123.401 122.820 0.162 0.000 2.014 125 A HA 0.129 4.571 4.320 0.204 0.000 0.218 125 A C 1.846 179.436 177.584 0.009 0.000 1.163 125 A CA 1.059 53.160 52.037 0.107 0.000 0.652 125 A CB -0.420 18.608 19.000 0.047 0.000 0.808 125 A HN 0.353 nan 8.150 nan 0.000 0.449 126 G N -1.013 107.710 108.800 -0.128 0.000 2.171 126 G HA2 -0.213 3.870 3.960 0.204 0.000 0.238 126 G HA3 -0.213 3.870 3.960 0.204 0.000 0.238 126 G C 0.500 175.270 174.900 -0.218 0.000 1.039 126 G CA 1.074 45.840 45.100 -0.558 0.000 0.759 126 G HN 1.392 nan 8.290 nan 0.000 0.501 127 T N -1.461 113.045 114.554 -0.080 0.000 3.215 127 T HA 0.596 5.068 4.350 0.204 0.000 0.271 127 T C 0.940 175.643 174.700 0.004 0.000 1.012 127 T CA -0.439 61.640 62.100 -0.034 0.000 0.899 127 T CB 0.308 69.166 68.868 -0.018 0.000 1.089 127 T HN 0.454 nan 8.240 nan 0.000 0.552 128 L N 2.158 123.403 121.223 0.037 0.000 2.485 128 L HA 0.222 4.685 4.340 0.204 0.000 0.275 128 L C 0.563 177.477 176.870 0.073 0.000 1.207 128 L CA 0.042 54.923 54.840 0.068 0.000 0.855 128 L CB 0.226 42.362 42.059 0.127 0.000 1.114 128 L HN 0.192 nan 8.230 nan 0.000 0.485 129 T N 2.808 117.394 114.554 0.053 0.000 2.806 129 T HA 0.453 4.925 4.350 0.204 0.000 0.290 129 T C 0.191 174.934 174.700 0.072 0.000 0.966 129 T CA -0.419 61.711 62.100 0.049 0.000 1.060 129 T CB 1.486 70.373 68.868 0.031 0.000 0.927 129 T HN 0.246 nan 8.240 nan 0.000 0.485 133 G N 0.626 109.437 108.800 0.019 0.000 2.609 133 G HA2 0.824 4.907 3.960 0.204 0.000 0.308 133 G HA3 0.824 4.907 3.960 0.204 0.000 0.308 133 G C -0.409 174.529 174.900 0.063 0.000 1.369 133 G CA -0.022 45.127 45.100 0.082 0.000 0.958 133 G HN 1.020 nan 8.290 nan 0.000 0.499 134 G N 1.835 110.728 108.800 0.155 0.000 2.356 134 G HA2 0.433 4.515 3.960 0.204 0.000 0.288 134 G HA3 0.433 4.515 3.960 0.204 0.000 0.288 134 G C -3.441 171.541 174.900 0.136 0.000 1.302 134 G CA -0.790 44.370 45.100 0.100 0.000 0.887 134 G HN 0.602 nan 8.290 nan 0.000 0.521 135 P HA 0.277 nan 4.420 nan 0.000 0.271 135 P C 0.749 178.071 177.300 0.036 0.000 1.216 135 P CA 0.003 63.153 63.100 0.083 0.000 0.776 135 P CB 0.970 32.712 31.700 0.070 0.000 0.881 136 E N 1.653 121.922 120.200 0.114 0.000 2.070 136 E HA -0.288 4.184 4.350 0.204 0.000 0.197 136 E C 1.632 178.227 176.600 -0.009 0.000 1.004 136 E CA 1.372 57.823 56.400 0.085 0.000 0.805 136 E CB -0.033 29.746 29.700 0.131 0.000 0.744 136 E HN 0.633 nan 8.360 nan 0.000 0.451 137 E N 0.289 120.501 120.200 0.019 0.000 2.085 137 E HA -0.228 4.244 4.350 0.204 0.000 0.194 137 E C 2.004 178.597 176.600 -0.012 0.000 0.994 137 E CA 1.050 57.458 56.400 0.014 0.000 0.801 137 E CB -0.061 29.666 29.700 0.045 0.000 0.743 137 E HN 0.230 nan 8.360 nan 0.000 0.453 138 A N 0.442 123.266 122.820 0.006 0.000 1.898 138 A HA -0.117 4.326 4.320 0.204 0.000 0.216 138 A C 2.403 179.869 177.584 -0.196 0.000 1.181 138 A CA 1.302 53.325 52.037 -0.023 0.000 0.620 138 A CB -0.615 18.456 19.000 0.119 0.000 0.819 138 A HN 0.223 nan 8.150 nan 0.000 0.442 139 V N 0.160 119.950 119.914 -0.207 0.000 2.287 139 V HA -0.305 3.937 4.120 0.204 0.000 0.248 139 V C 2.552 178.531 176.094 -0.191 0.000 1.053 139 V CA 2.426 64.565 62.300 -0.268 0.000 1.027 139 V CB -0.714 30.825 31.823 -0.472 0.000 0.646 139 V HN 0.800 nan 8.190 nan 0.000 0.447 140 E N 0.021 120.135 120.200 -0.143 0.000 2.153 140 E HA -0.292 4.181 4.350 0.204 0.000 0.194 140 E C 2.315 178.842 176.600 -0.122 0.000 0.988 140 E CA 1.341 57.679 56.400 -0.103 0.000 0.811 140 E CB -0.022 29.641 29.700 -0.062 0.000 0.746 140 E HN 0.429 nan 8.360 nan 0.000 0.466 141 R N 0.202 120.598 120.500 -0.174 0.000 2.090 141 R HA -0.096 4.366 4.340 0.204 0.000 0.228 141 R C 2.291 178.484 176.300 -0.178 0.000 1.110 141 R CA 1.563 57.533 56.100 -0.216 0.000 0.973 141 R CB -0.257 29.798 30.300 -0.407 0.000 0.869 141 R HN 0.256 nan 8.270 nan 0.000 0.440 142 V N -2.289 117.485 119.914 -0.233 0.000 2.878 142 V HA 0.112 4.354 4.120 0.204 0.000 0.250 142 V C 1.990 178.100 176.094 0.027 0.000 1.075 142 V CA 0.735 62.995 62.300 -0.066 0.000 1.096 142 V CB -0.462 31.230 31.823 -0.218 0.000 0.724 142 V HN 0.143 nan 8.190 nan 0.000 0.467 143 R N 1.655 122.118 120.500 -0.062 0.000 2.133 143 R HA -0.127 4.336 4.340 0.204 0.000 0.245 143 R C 0.177 176.438 176.300 -0.065 0.000 1.137 143 R CA 2.572 58.636 56.100 -0.059 0.000 0.947 143 R CB -2.013 28.242 30.300 -0.074 0.000 0.865 143 R HN 0.560 nan 8.270 nan 0.000 0.437 144 P HA -0.152 nan 4.420 nan 0.000 0.225 144 P C 0.600 177.789 177.300 -0.186 0.000 1.148 144 P CA 1.334 64.305 63.100 -0.215 0.000 0.779 144 P CB -0.043 31.445 31.700 -0.353 0.000 0.780 145 F N -0.553 119.396 119.950 -0.001 0.000 2.789 145 F HA 0.164 4.819 4.527 0.213 0.000 0.300 145 F C 1.590 177.449 175.800 0.099 0.000 1.132 145 F CA 0.210 58.212 58.000 0.003 0.000 1.404 145 F CB -0.517 38.420 39.000 -0.105 0.000 1.114 145 F HN -0.254 nan 8.300 nan 0.000 0.584 146 L N 0.651 121.923 121.223 0.081 0.000 2.437 146 L HA 0.236 4.698 4.340 0.204 0.000 0.243 146 L C 1.552 178.190 176.870 -0.387 0.000 1.346 146 L CA -0.352 54.312 54.840 -0.293 0.000 1.233 146 L CB -0.421 41.505 42.059 -0.221 0.000 1.436 146 L HN 0.090 nan 8.230 nan 0.000 0.416 147 A N 0.636 123.304 122.820 -0.254 0.000 2.172 147 A HA -0.153 4.289 4.320 0.204 0.000 0.216 147 A C 1.562 179.014 177.584 -0.221 0.000 1.154 147 A CA 0.825 52.770 52.037 -0.154 0.000 0.701 147 A CB -0.462 18.526 19.000 -0.020 0.000 0.789 147 A HN 0.752 nan 8.150 nan 0.000 0.465 148 Y N -3.131 117.108 120.300 -0.101 0.000 2.485 148 Y HA 0.719 5.391 4.550 0.202 0.000 0.260 148 Y C 0.635 176.415 175.900 -0.200 0.000 1.173 148 Y CA -1.047 56.888 58.100 -0.275 0.000 1.252 148 Y CB -0.984 37.421 38.460 -0.091 0.000 1.123 148 Y HN 0.231 nan 8.280 nan 0.000 0.524 149 A N 0.735 123.487 122.820 -0.113 0.000 2.309 149 A HA 0.755 5.197 4.320 0.204 0.000 0.317 149 A C 0.512 178.061 177.584 -0.058 0.000 1.134 149 A CA -0.458 51.574 52.037 -0.009 0.000 0.866 149 A CB 2.055 21.048 19.000 -0.011 0.000 1.329 149 A HN 0.248 nan 8.150 nan 0.000 0.477 150 K N -0.914 119.473 120.400 -0.023 0.000 2.737 150 K HA 0.214 4.657 4.320 0.204 0.000 0.222 150 K C -0.009 176.582 176.600 -0.014 0.000 1.609 150 K CA -0.007 56.263 56.287 -0.029 0.000 0.976 150 K CB 0.239 32.725 32.500 -0.023 0.000 1.947 150 K HN 0.414 nan 8.250 nan 0.000 0.433 151 K N 2.236 122.637 120.400 0.001 0.000 2.316 151 K HA 0.232 4.674 4.320 0.204 0.000 0.289 151 K C -1.514 175.096 176.600 0.017 0.000 1.070 151 K CA -0.148 56.144 56.287 0.008 0.000 0.928 151 K CB 1.257 33.765 32.500 0.013 0.000 1.039 151 K HN 0.023 nan 8.250 nan 0.000 0.480 152 V N 5.794 125.715 119.914 0.013 0.000 2.407 152 V HA 0.401 4.643 4.120 0.204 0.000 0.291 152 V C -0.871 175.240 176.094 0.028 0.000 1.018 152 V CA -0.953 61.358 62.300 0.020 0.000 0.842 152 V CB 1.651 33.475 31.823 0.002 0.000 0.996 152 V HN 0.534 nan 8.190 nan 0.000 0.426 153 V N 3.965 123.905 119.914 0.043 0.000 2.495 153 V HA 0.388 4.631 4.120 0.204 0.000 0.298 153 V C -0.130 176.030 176.094 0.110 0.000 1.031 153 V CA -0.711 61.626 62.300 0.062 0.000 0.871 153 V CB 1.697 33.548 31.823 0.046 0.000 0.988 153 V HN 0.923 nan 8.190 nan 0.000 0.432 154 H N 3.840 122.908 119.070 -0.005 0.000 2.782 154 H HA 0.345 5.024 4.556 0.205 0.000 0.285 154 H C 0.685 176.011 175.328 -0.003 0.000 1.093 154 H CA -0.450 55.593 56.048 -0.007 0.000 1.410 154 H CB 1.689 31.446 29.762 -0.008 0.000 1.439 154 H HN 0.627 nan 8.280 nan 0.000 0.469 155 V N 1.909 121.880 119.914 0.094 0.000 3.621 155 V HA 0.518 4.760 4.120 0.204 0.000 0.285 155 V C 0.843 176.884 176.094 -0.088 0.000 1.346 155 V CA 0.648 62.936 62.300 -0.021 0.000 1.104 155 V CB 0.067 31.903 31.823 0.021 0.000 0.913 155 V HN 0.916 nan 8.190 nan 0.000 0.432 156 G N 0.400 109.117 108.800 -0.139 0.000 2.352 156 G HA2 0.261 4.343 3.960 0.204 0.000 0.283 156 G HA3 0.261 4.343 3.960 0.204 0.000 0.283 156 G C -3.391 171.537 174.900 0.047 0.000 1.308 156 G CA -0.130 44.901 45.100 -0.115 0.000 0.892 156 G HN 0.210 nan 8.290 nan 0.000 0.504 157 P HA 0.415 nan 4.420 nan 0.000 0.277 157 P C 0.467 177.828 177.300 0.102 0.000 1.276 157 P CA -0.222 62.937 63.100 0.099 0.000 0.788 157 P CB 0.571 32.309 31.700 0.062 0.000 1.114 158 V N 0.256 120.236 119.914 0.111 0.000 2.644 158 V HA 0.185 4.427 4.120 0.204 0.000 0.305 158 V C 1.862 178.032 176.094 0.127 0.000 1.053 158 V CA 2.244 64.627 62.300 0.138 0.000 1.186 158 V CB -0.757 31.169 31.823 0.170 0.000 0.895 158 V HN 1.119 nan 8.190 nan 0.000 0.490 159 G N 3.987 112.872 108.800 0.142 0.000 2.279 159 G HA2 -0.211 3.872 3.960 0.204 0.000 0.223 159 G HA3 -0.211 3.872 3.960 0.204 0.000 0.223 159 G C 1.025 175.994 174.900 0.115 0.000 1.015 159 G CA 0.446 45.646 45.100 0.166 0.000 0.621 159 G HN 1.311 nan 8.290 nan 0.000 0.506 160 A N 0.798 123.661 122.820 0.071 0.000 1.933 160 A HA 0.348 4.790 4.320 0.204 0.000 0.218 160 A C 2.774 180.382 177.584 0.041 0.000 1.175 160 A CA 2.425 54.494 52.037 0.054 0.000 0.628 160 A CB -1.040 17.983 19.000 0.038 0.000 0.814 160 A HN 1.677 nan 8.150 nan 0.000 0.444 161 G N -1.115 107.683 108.800 -0.005 0.000 2.421 161 G HA2 -0.260 3.822 3.960 0.204 0.000 0.216 161 G HA3 -0.260 3.822 3.960 0.204 0.000 0.216 161 G C 1.489 176.386 174.900 -0.005 0.000 1.171 161 G CA 1.105 46.178 45.100 -0.044 0.000 0.775 161 G HN 0.629 nan 8.290 nan 0.000 0.543 162 H N 0.938 120.059 119.070 0.086 0.000 2.387 162 H HA 0.010 4.687 4.556 0.202 0.000 0.299 162 H C 2.911 178.276 175.328 0.063 0.000 1.090 162 H CA 1.181 57.278 56.048 0.082 0.000 1.332 162 H CB -0.620 29.202 29.762 0.099 0.000 1.386 162 H HN 0.384 nan 8.280 nan 0.000 0.516 163 A N 0.641 123.566 122.820 0.174 0.000 1.877 163 A HA -0.117 4.325 4.320 0.204 0.000 0.216 163 A C 2.863 180.496 177.584 0.082 0.000 1.186 163 A CA 1.749 53.852 52.037 0.109 0.000 0.620 163 A CB -0.893 18.157 19.000 0.082 0.000 0.822 163 A HN 0.222 nan 8.150 nan 0.000 0.443 164 V N 0.437 120.393 119.914 0.070 0.000 2.343 164 V HA -0.256 3.987 4.120 0.204 0.000 0.247 164 V C 2.588 178.716 176.094 0.058 0.000 1.051 164 V CA 2.479 64.811 62.300 0.054 0.000 1.036 164 V CB -0.677 31.172 31.823 0.043 0.000 0.654 164 V HN 0.669 nan 8.190 nan 0.000 0.451 165 K N 1.352 121.796 120.400 0.074 0.000 2.026 165 K HA -0.116 4.326 4.320 0.204 0.000 0.208 165 K C 2.069 178.709 176.600 0.066 0.000 1.048 165 K CA 1.922 58.252 56.287 0.072 0.000 0.929 165 K CB -0.823 31.740 32.500 0.105 0.000 0.713 165 K HN 0.358 nan 8.250 nan 0.000 0.439 166 A N 0.970 123.837 122.820 0.079 0.000 1.883 166 A HA -0.131 4.312 4.320 0.204 0.000 0.217 166 A C 2.133 179.745 177.584 0.046 0.000 1.186 166 A CA 1.736 53.811 52.037 0.063 0.000 0.624 166 A CB -0.631 18.407 19.000 0.063 0.000 0.822 166 A HN 0.332 nan 8.150 nan 0.000 0.444 167 I N 0.441 121.039 120.570 0.046 0.000 2.252 167 I HA -0.206 4.087 4.170 0.204 0.000 0.245 167 I C 2.237 178.376 176.117 0.037 0.000 1.102 167 I CA 1.910 63.233 61.300 0.038 0.000 1.385 167 I CB -1.736 36.287 38.000 0.037 0.000 1.064 167 I HN 0.542 nan 8.210 nan 0.000 0.414 168 N N 1.618 120.340 118.700 0.038 0.000 2.104 168 N HA -0.229 4.634 4.740 0.204 0.000 0.190 168 N C 1.512 177.043 175.510 0.034 0.000 1.024 168 N CA 1.811 54.881 53.050 0.034 0.000 0.853 168 N CB -0.126 38.378 38.487 0.029 0.000 1.008 168 N HN 0.182 nan 8.380 nan 0.000 0.424 169 N N -0.356 118.363 118.700 0.032 0.000 2.309 169 N HA 0.035 4.898 4.740 0.204 0.000 0.182 169 N C 1.340 176.862 175.510 0.020 0.000 1.018 169 N CA 0.999 54.070 53.050 0.035 0.000 0.876 169 N CB -0.361 38.157 38.487 0.051 0.000 0.972 169 N HN 0.436 nan 8.380 nan 0.000 0.434 170 A N 0.430 123.260 122.820 0.017 0.000 1.930 170 A HA -0.013 4.430 4.320 0.204 0.000 0.217 170 A C 2.125 179.727 177.584 0.030 0.000 1.175 170 A CA 0.780 52.821 52.037 0.006 0.000 0.627 170 A CB -0.533 18.477 19.000 0.017 0.000 0.815 170 A HN 0.210 nan 8.150 nan 0.000 0.443 171 L N -0.449 120.801 121.223 0.044 0.000 2.056 171 L HA -0.131 4.331 4.340 0.204 0.000 0.207 171 L C 2.605 179.523 176.870 0.080 0.000 1.078 171 L CA 0.856 55.733 54.840 0.061 0.000 0.749 171 L CB -0.593 41.498 42.059 0.054 0.000 0.901 171 L HN 0.434 nan 8.230 nan 0.000 0.433 172 L N 0.660 121.928 121.223 0.075 0.000 2.012 172 L HA -0.210 4.252 4.340 0.204 0.000 0.210 172 L C 2.684 179.635 176.870 0.135 0.000 1.073 172 L CA 2.352 57.256 54.840 0.106 0.000 0.748 172 L CB -0.964 41.160 42.059 0.109 0.000 0.891 172 L HN 0.227 nan 8.230 nan 0.000 0.431 173 A N -0.378 122.477 122.820 0.060 0.000 1.883 173 A HA -0.177 4.266 4.320 0.204 0.000 0.217 173 A C 2.355 180.119 177.584 0.300 0.000 1.186 173 A CA 2.223 54.255 52.037 -0.009 0.000 0.624 173 A CB -1.027 17.729 19.000 -0.407 0.000 0.822 173 A HN 0.348 nan 8.150 nan 0.000 0.444 174 V N 0.863 120.907 119.914 0.216 0.000 2.295 174 V HA -0.328 3.915 4.120 0.204 0.000 0.246 174 V C 2.215 178.467 176.094 0.264 0.000 1.049 174 V CA 2.342 64.793 62.300 0.253 0.000 1.024 174 V CB -1.203 30.712 31.823 0.154 0.000 0.648 174 V HN 0.666 nan 8.190 nan 0.000 0.447 175 N N -0.028 118.790 118.700 0.196 0.000 2.061 175 N HA -0.235 4.628 4.740 0.204 0.000 0.193 175 N C 1.794 177.419 175.510 0.192 0.000 1.030 175 N CA 1.455 54.604 53.050 0.165 0.000 0.856 175 N CB -0.241 38.322 38.487 0.126 0.000 1.023 175 N HN 0.330 nan 8.380 nan 0.000 0.424 176 L N 0.837 122.207 121.223 0.244 0.000 2.017 176 L HA -0.113 4.349 4.340 0.204 0.000 0.208 176 L C 1.996 179.024 176.870 0.264 0.000 1.073 176 L CA 1.554 56.543 54.840 0.248 0.000 0.745 176 L CB -0.714 41.532 42.059 0.311 0.000 0.894 176 L HN 0.396 nan 8.230 nan 0.000 0.432 177 W N 0.314 121.735 121.300 0.202 0.000 2.381 177 W HA -0.179 4.603 4.660 0.204 0.000 0.301 177 W C 2.262 178.826 176.519 0.074 0.000 1.205 177 W CA 2.050 59.454 57.345 0.099 0.000 1.285 177 W CB -0.329 29.176 29.460 0.075 0.000 1.133 177 W HN 0.365 nan 8.180 nan 0.000 0.521 178 A N 1.005 124.020 122.820 0.324 0.000 1.908 178 A HA -0.119 4.324 4.320 0.204 0.000 0.218 178 A C 2.183 179.807 177.584 0.068 0.000 1.181 178 A CA 2.809 54.965 52.037 0.198 0.000 0.627 178 A CB -1.321 17.792 19.000 0.189 0.000 0.818 178 A HN 0.290 nan 8.150 nan 0.000 0.445 179 A N -0.503 122.354 122.820 0.062 0.000 1.902 179 A HA 0.104 4.547 4.320 0.204 0.000 0.217 179 A C 2.418 179.975 177.584 -0.044 0.000 1.181 179 A CA 1.990 54.038 52.037 0.019 0.000 0.623 179 A CB -1.401 17.619 19.000 0.034 0.000 0.818 179 A HN 0.739 nan 8.150 nan 0.000 0.443 180 G N -0.471 108.261 108.800 -0.114 0.000 2.421 180 G HA2 -0.230 3.852 3.960 0.204 0.000 0.216 180 G HA3 -0.230 3.852 3.960 0.204 0.000 0.216 180 G C 1.430 176.194 174.900 -0.226 0.000 1.171 180 G CA 1.003 45.971 45.100 -0.221 0.000 0.775 180 G HN 0.651 nan 8.290 nan 0.000 0.543 181 E N 0.068 120.119 120.200 -0.247 0.000 2.058 181 E HA -0.087 4.386 4.350 0.204 0.000 0.194 181 E C 2.775 179.345 176.600 -0.050 0.000 0.997 181 E CA 0.780 57.101 56.400 -0.132 0.000 0.801 181 E CB -0.343 29.340 29.700 -0.028 0.000 0.746 181 E HN 0.399 nan 8.360 nan 0.000 0.450 182 G N 1.037 109.820 108.800 -0.027 0.000 2.402 182 G HA2 -0.208 3.875 3.960 0.204 0.000 0.216 182 G HA3 -0.208 3.875 3.960 0.204 0.000 0.216 182 G C 1.584 176.474 174.900 -0.016 0.000 1.162 182 G CA 0.336 45.432 45.100 -0.006 0.000 0.777 182 G HN 0.071 nan 8.290 nan 0.000 0.539 183 L N 0.156 121.361 121.223 -0.030 0.000 2.093 183 L HA 0.016 4.478 4.340 0.204 0.000 0.208 183 L C 2.709 179.561 176.870 -0.031 0.000 1.085 183 L CA 0.204 55.027 54.840 -0.029 0.000 0.755 183 L CB -0.357 41.680 42.059 -0.036 0.000 0.904 183 L HN 0.150 nan 8.230 nan 0.000 0.435 184 L N 0.388 121.584 121.223 -0.045 0.000 2.012 184 L HA -0.214 4.248 4.340 0.204 0.000 0.210 184 L C 2.695 179.557 176.870 -0.014 0.000 1.073 184 L CA 2.344 57.162 54.840 -0.036 0.000 0.748 184 L CB -0.983 41.046 42.059 -0.051 0.000 0.891 184 L HN 0.247 nan 8.230 nan 0.000 0.431 185 A N -0.017 122.797 122.820 -0.010 0.000 1.877 185 A HA -0.205 4.238 4.320 0.204 0.000 0.216 185 A C 2.304 179.888 177.584 -0.000 0.000 1.186 185 A CA 1.753 53.790 52.037 0.000 0.000 0.620 185 A CB -0.701 18.302 19.000 0.005 0.000 0.822 185 A HN 0.517 nan 8.150 nan 0.000 0.443 186 L N -0.646 120.575 121.223 -0.003 0.000 2.046 186 L HA -0.163 4.299 4.340 0.204 0.000 0.208 186 L C 2.542 179.410 176.870 -0.004 0.000 1.077 186 L CA 1.126 55.965 54.840 -0.002 0.000 0.747 186 L CB -0.639 41.418 42.059 -0.004 0.000 0.896 186 L HN 0.245 nan 8.230 nan 0.000 0.432 187 V N -0.011 119.899 119.914 -0.007 0.000 2.343 187 V HA -0.287 3.956 4.120 0.204 0.000 0.247 187 V C 2.527 178.620 176.094 -0.002 0.000 1.051 187 V CA 1.799 64.096 62.300 -0.006 0.000 1.036 187 V CB -0.441 31.376 31.823 -0.010 0.000 0.654 187 V HN 0.347 nan 8.190 nan 0.000 0.451 188 K N 0.922 121.322 120.400 -0.000 0.000 2.283 188 K HA -0.177 4.265 4.320 0.204 0.000 0.202 188 K C 1.934 178.536 176.600 0.003 0.000 1.048 188 K CA 1.301 57.590 56.287 0.004 0.000 0.948 188 K CB -0.212 32.293 32.500 0.007 0.000 0.742 188 K HN 0.761 nan 8.250 nan 0.000 0.458 189 Q N -1.705 118.096 119.800 0.002 0.000 2.222 189 Q HA 0.212 4.674 4.340 0.204 0.000 0.206 189 Q C 0.621 176.622 176.000 0.001 0.000 0.877 189 Q CA 0.406 56.211 55.803 0.002 0.000 0.958 189 Q CB 0.424 29.164 28.738 0.003 0.000 1.075 189 Q HN 0.200 nan 8.270 nan 0.000 0.483 190 G N -0.023 108.777 108.800 0.000 0.000 2.176 190 G HA2 -0.238 3.844 3.960 0.204 0.000 0.232 190 G HA3 -0.238 3.844 3.960 0.204 0.000 0.232 190 G C 0.028 174.927 174.900 -0.001 0.000 0.986 190 G CA -0.000 45.099 45.100 -0.000 0.000 0.643 190 G HN 0.272 nan 8.290 nan 0.000 0.522 191 V N 1.720 121.633 119.914 -0.002 0.000 2.498 191 V HA 0.598 4.841 4.120 0.204 0.000 0.279 191 V C 1.237 177.328 176.094 -0.005 0.000 1.048 191 V CA 0.331 62.630 62.300 -0.003 0.000 0.967 191 V CB 1.582 33.404 31.823 -0.002 0.000 0.988 191 V HN 0.667 nan 8.190 nan 0.000 0.473 192 S N 4.182 119.878 115.700 -0.006 0.000 2.533 192 S HA 0.274 4.866 4.470 0.204 0.000 0.282 192 S C 1.363 175.957 174.600 -0.011 0.000 1.304 192 S CA 0.002 58.197 58.200 -0.009 0.000 1.063 192 S CB 1.129 64.324 63.200 -0.008 0.000 0.881 192 S HN 0.993 nan 8.310 nan 0.000 0.493 193 A N 4.092 126.903 122.820 -0.015 0.000 1.969 193 A HA -0.039 4.403 4.320 0.204 0.000 0.218 193 A C 1.967 179.539 177.584 -0.019 0.000 1.169 193 A CA 1.768 53.794 52.037 -0.018 0.000 0.635 193 A CB -0.886 18.099 19.000 -0.025 0.000 0.810 193 A HN 0.988 nan 8.150 nan 0.000 0.445 194 E N 0.214 120.402 120.200 -0.019 0.000 2.038 194 E HA -0.210 4.262 4.350 0.204 0.000 0.195 194 E C 1.967 178.559 176.600 -0.013 0.000 1.000 194 E CA 1.657 58.046 56.400 -0.018 0.000 0.803 194 E CB -0.065 29.625 29.700 -0.018 0.000 0.750 194 E HN 0.359 nan 8.360 nan 0.000 0.448 195 K N 0.151 120.545 120.400 -0.010 0.000 2.026 195 K HA -0.086 4.356 4.320 0.204 0.000 0.208 195 K C 2.168 178.765 176.600 -0.005 0.000 1.048 195 K CA 1.179 57.462 56.287 -0.007 0.000 0.929 195 K CB -0.628 31.869 32.500 -0.005 0.000 0.713 195 K HN 0.266 nan 8.250 nan 0.000 0.439 196 A N 1.445 124.261 122.820 -0.006 0.000 1.908 196 A HA -0.137 4.305 4.320 0.204 0.000 0.218 196 A C 2.330 179.912 177.584 -0.003 0.000 1.181 196 A CA 1.339 53.373 52.037 -0.004 0.000 0.627 196 A CB -0.644 18.352 19.000 -0.005 0.000 0.818 196 A HN 0.198 nan 8.150 nan 0.000 0.445 197 L N -0.992 120.227 121.223 -0.007 0.000 2.156 197 L HA -0.153 4.310 4.340 0.204 0.000 0.208 197 L C 2.598 179.466 176.870 -0.003 0.000 1.095 197 L CA 1.518 56.355 54.840 -0.006 0.000 0.770 197 L CB -0.404 41.648 42.059 -0.011 0.000 0.914 197 L HN 0.629 nan 8.230 nan 0.000 0.439 198 E N 0.131 120.328 120.200 -0.004 0.000 2.085 198 E HA -0.203 4.270 4.350 0.204 0.000 0.194 198 E C 2.144 178.744 176.600 0.000 0.000 0.994 198 E CA 1.503 57.901 56.400 -0.003 0.000 0.801 198 E CB 0.160 29.858 29.700 -0.004 0.000 0.743 198 E HN 0.252 nan 8.360 nan 0.000 0.453 199 V N 1.021 120.935 119.914 0.001 0.000 2.283 199 V HA -0.235 4.008 4.120 0.204 0.000 0.243 199 V C 2.409 178.506 176.094 0.006 0.000 1.039 199 V CA 1.701 64.003 62.300 0.003 0.000 1.016 199 V CB -0.387 31.438 31.823 0.003 0.000 0.650 199 V HN 0.332 nan 8.190 nan 0.000 0.449 200 I N 0.782 121.355 120.570 0.006 0.000 2.208 200 I HA -0.252 4.041 4.170 0.204 0.000 0.245 200 I C 2.043 178.167 176.117 0.011 0.000 1.097 200 I CA 1.490 62.796 61.300 0.010 0.000 1.363 200 I CB -0.493 37.513 38.000 0.010 0.000 1.051 200 I HN 0.359 nan 8.210 nan 0.000 0.413 201 N N 0.809 119.514 118.700 0.008 0.000 2.571 201 N HA -0.005 4.857 4.740 0.204 0.000 0.189 201 N C 1.062 176.577 175.510 0.009 0.000 1.154 201 N CA 0.949 54.004 53.050 0.009 0.000 0.907 201 N CB 0.190 38.681 38.487 0.007 0.000 0.977 201 N HN 0.345 nan 8.380 nan 0.000 0.449 202 A N -0.999 121.826 122.820 0.008 0.000 2.538 202 A HA 0.405 4.848 4.320 0.204 0.000 0.269 202 A C 0.522 178.112 177.584 0.009 0.000 1.231 202 A CA -0.258 51.784 52.037 0.008 0.000 0.948 202 A CB 0.502 19.505 19.000 0.006 0.000 1.110 202 A HN 0.024 nan 8.150 nan 0.000 0.529 203 S N -1.085 114.621 115.700 0.011 0.000 2.810 203 S HA 0.381 4.973 4.470 0.204 0.000 0.315 203 S C 1.355 175.964 174.600 0.015 0.000 1.138 203 S CA 0.128 58.335 58.200 0.012 0.000 0.889 203 S CB 1.484 64.692 63.200 0.012 0.000 1.236 203 S HN 0.597 nan 8.310 nan 0.000 0.548 204 S N 0.250 115.960 115.700 0.016 0.000 2.474 204 S HA -0.018 4.575 4.470 0.204 0.000 0.235 204 S C 1.496 176.110 174.600 0.023 0.000 0.997 204 S CA 0.946 59.157 58.200 0.019 0.000 0.949 204 S CB -0.695 62.516 63.200 0.018 0.000 0.766 204 S HN 0.876 nan 8.310 nan 0.000 0.517 205 G N 2.075 110.889 108.800 0.023 0.000 2.985 205 G HA2 0.135 4.217 3.960 0.204 0.000 0.209 205 G HA3 0.135 4.217 3.960 0.204 0.000 0.209 205 G C 0.508 175.427 174.900 0.031 0.000 1.165 205 G CA -0.721 44.396 45.100 0.029 0.000 0.776 205 G HN 0.737 nan 8.290 nan 0.000 0.541 206 R N 0.264 120.780 120.500 0.026 0.000 2.694 206 R HA 0.503 4.965 4.340 0.204 0.000 0.268 206 R C -0.341 175.979 176.300 0.033 0.000 1.061 206 R CA 0.258 56.375 56.100 0.027 0.000 1.133 206 R CB 0.521 30.834 30.300 0.021 0.000 1.020 206 R HN 0.138 nan 8.270 nan 0.000 0.475 207 S N -0.205 115.517 115.700 0.037 0.000 2.615 207 S HA 0.105 4.697 4.470 0.204 0.000 0.269 207 S C 0.116 174.742 174.600 0.043 0.000 1.161 207 S CA -0.634 57.592 58.200 0.044 0.000 0.817 207 S CB 1.372 64.606 63.200 0.057 0.000 1.131 207 S HN 0.794 nan 8.310 nan 0.000 0.467 208 N N 0.946 119.675 118.700 0.048 0.000 2.205 208 N HA -0.092 4.770 4.740 0.204 0.000 0.186 208 N C 1.759 177.303 175.510 0.057 0.000 1.015 208 N CA 2.151 55.230 53.050 0.049 0.000 0.862 208 N CB -0.540 37.979 38.487 0.053 0.000 0.986 208 N HN 0.777 nan 8.380 nan 0.000 0.429 209 A N -0.524 122.338 122.820 0.070 0.000 1.902 209 A HA -0.139 4.304 4.320 0.204 0.000 0.217 209 A C 2.342 179.955 177.584 0.048 0.000 1.181 209 A CA 2.293 54.376 52.037 0.076 0.000 0.623 209 A CB -1.439 17.621 19.000 0.101 0.000 0.818 209 A HN 0.616 nan 8.150 nan 0.000 0.443 210 T N -2.474 112.105 114.554 0.040 0.000 2.985 210 T HA 0.019 4.491 4.350 0.204 0.000 0.266 210 T C 1.490 176.199 174.700 0.014 0.000 1.076 210 T CA 1.290 63.403 62.100 0.023 0.000 1.135 210 T CB -0.153 68.729 68.868 0.023 0.000 0.890 210 T HN 0.623 nan 8.240 nan 0.000 0.480 211 E N 1.437 121.649 120.200 0.020 0.000 2.086 211 E HA 0.076 4.548 4.350 0.204 0.000 0.190 211 E C 1.510 178.117 176.600 0.012 0.000 0.975 211 E CA 0.665 57.074 56.400 0.014 0.000 0.813 211 E CB 0.126 29.837 29.700 0.019 0.000 0.768 211 E HN 0.457 nan 8.360 nan 0.000 0.457 212 N N -0.531 118.181 118.700 0.020 0.000 2.159 212 N HA 0.171 5.034 4.740 0.204 0.000 0.217 212 N C 1.165 176.688 175.510 0.022 0.000 1.223 212 N CA 0.204 53.267 53.050 0.021 0.000 0.896 212 N CB 1.366 39.871 38.487 0.031 0.000 1.064 212 N HN 0.102 nan 8.380 nan 0.000 0.518 213 L N -0.155 121.080 121.223 0.019 0.000 2.588 213 L HA 0.334 4.797 4.340 0.204 0.000 0.194 213 L C 1.884 178.730 176.870 -0.039 0.000 1.070 213 L CA 0.180 55.024 54.840 0.008 0.000 0.852 213 L CB 0.133 42.214 42.059 0.037 0.000 1.199 213 L HN -0.099 nan 8.230 nan 0.000 0.486 214 I N 0.921 121.471 120.570 -0.033 0.000 2.142 214 I HA -0.169 4.124 4.170 0.204 0.000 0.240 214 I C -0.518 175.544 176.117 -0.092 0.000 1.078 214 I CA 1.521 62.782 61.300 -0.065 0.000 1.343 214 I CB -1.265 36.712 38.000 -0.038 0.000 1.046 214 I HN 0.172 nan 8.210 nan 0.000 0.405 215 P HA -0.161 nan 4.420 nan 0.000 0.216 215 P C 1.364 178.612 177.300 -0.086 0.000 1.153 215 P CA 1.336 64.396 63.100 -0.067 0.000 0.848 215 P CB 0.032 31.708 31.700 -0.039 0.000 0.787 216 Q N -1.029 118.724 119.800 -0.077 0.000 2.172 216 Q HA -0.008 4.455 4.340 0.204 0.000 0.200 216 Q C 2.022 177.944 176.000 -0.131 0.000 0.964 216 Q CA 1.370 57.126 55.803 -0.079 0.000 0.855 216 Q CB -0.298 28.415 28.738 -0.041 0.000 0.918 216 Q HN 0.287 nan 8.270 nan 0.000 0.444 217 R N -1.290 119.096 120.500 -0.191 0.000 2.221 217 R HA 0.210 4.672 4.340 0.204 0.000 0.195 217 R C 1.765 177.630 176.300 -0.725 0.000 0.956 217 R CA 0.478 56.378 56.100 -0.333 0.000 1.064 217 R CB 0.468 30.634 30.300 -0.223 0.000 1.049 217 R HN 0.031 nan 8.270 nan 0.000 0.534 218 V N 0.867 120.441 119.914 -0.567 0.000 2.403 218 V HA -0.074 4.169 4.120 0.204 0.000 0.239 218 V C 1.930 177.799 176.094 -0.375 0.000 1.041 218 V CA 0.940 62.851 62.300 -0.648 0.000 1.051 218 V CB -0.261 31.398 31.823 -0.272 0.000 0.704 218 V HN 0.052 nan 8.190 nan 0.000 0.472 219 L N 1.294 122.386 121.223 -0.218 0.000 2.079 219 L HA -0.159 4.304 4.340 0.204 0.000 0.210 219 L C 2.696 179.488 176.870 -0.130 0.000 1.081 219 L CA 2.647 57.408 54.840 -0.133 0.000 0.752 219 L CB -1.242 40.763 42.059 -0.091 0.000 0.896 219 L HN 0.650 nan 8.230 nan 0.000 0.433 220 T N -4.677 109.777 114.554 -0.167 0.000 3.085 220 T HA -0.055 4.417 4.350 0.204 0.000 0.263 220 T C 1.091 175.713 174.700 -0.131 0.000 1.127 220 T CA -0.011 62.013 62.100 -0.128 0.000 1.103 220 T CB -0.005 68.791 68.868 -0.120 0.000 0.921 220 T HN 0.220 nan 8.240 nan 0.000 0.510 221 R N -0.426 119.940 120.500 -0.224 0.000 3.989 221 R HA -0.180 4.282 4.340 0.204 0.000 0.377 221 R C 1.351 177.618 176.300 -0.054 0.000 1.158 221 R CA 0.919 56.945 56.100 -0.124 0.000 1.035 221 R CB -2.507 27.809 30.300 0.027 0.000 1.557 221 R HN 0.663 nan 8.270 nan 0.000 0.551 222 A N 0.293 123.010 122.820 -0.172 0.000 1.897 222 A HA 0.111 4.554 4.320 0.204 0.000 0.215 222 A C 0.687 178.310 177.584 0.065 0.000 1.181 222 A CA 0.982 52.990 52.037 -0.048 0.000 0.620 222 A CB -0.347 18.612 19.000 -0.069 0.000 0.821 222 A HN 0.312 nan 8.150 nan 0.000 0.443 223 F N -0.369 119.575 119.950 -0.009 0.000 2.783 223 F HA -0.136 4.513 4.527 0.204 0.000 0.222 223 F C -1.723 174.082 175.800 0.009 0.000 1.028 223 F CA 0.141 58.136 58.000 -0.008 0.000 0.862 223 F CB -1.837 37.152 39.000 -0.018 0.000 0.744 223 F HN 0.264 nan 8.300 nan 0.000 0.850 224 P HA 0.140 nan 4.420 nan 0.000 0.272 224 P C -0.278 177.105 177.300 0.138 0.000 1.223 224 P CA -0.408 62.759 63.100 0.110 0.000 0.784 224 P CB 1.167 32.910 31.700 0.073 0.000 0.923 225 K N 1.420 121.889 120.400 0.116 0.000 2.268 225 K HA 0.306 4.748 4.320 0.204 0.000 0.276 225 K C 0.699 177.380 176.600 0.135 0.000 1.080 225 K CA 0.063 56.425 56.287 0.125 0.000 0.910 225 K CB -0.351 32.200 32.500 0.085 0.000 1.163 225 K HN 0.560 nan 8.250 nan 0.000 0.465 226 T N 1.064 115.736 114.554 0.197 0.000 2.992 226 T HA 0.267 4.740 4.350 0.204 0.000 0.255 226 T C -0.459 174.404 174.700 0.272 0.000 0.938 226 T CA -0.273 61.945 62.100 0.196 0.000 0.895 226 T CB -0.105 68.874 68.868 0.185 0.000 1.221 226 T HN 0.281 nan 8.240 nan 0.000 0.512 227 F N 2.738 122.747 119.950 0.098 0.000 2.730 227 F HA 0.772 5.420 4.527 0.202 0.000 0.335 227 F C -0.430 175.405 175.800 0.059 0.000 1.212 227 F CA -1.969 56.023 58.000 -0.013 0.000 1.016 227 F CB 1.022 39.847 39.000 -0.291 0.000 1.290 227 F HN 0.334 nan 8.300 nan 0.000 0.495 228 A N 5.258 127.985 122.820 -0.156 0.000 2.546 228 A HA 0.218 4.660 4.320 0.204 0.000 0.243 228 A C 1.126 178.450 177.584 -0.434 0.000 1.063 228 A CA 0.009 51.918 52.037 -0.214 0.000 0.757 228 A CB 0.126 19.063 19.000 -0.105 0.000 0.991 228 A HN 1.089 nan 8.150 nan 0.000 0.503 229 L N 3.849 124.959 121.223 -0.187 0.000 2.079 229 L HA -0.048 4.414 4.340 0.204 0.000 0.210 229 L C 2.214 178.998 176.870 -0.144 0.000 1.081 229 L CA 2.814 57.584 54.840 -0.118 0.000 0.752 229 L CB -1.018 41.050 42.059 0.014 0.000 0.896 229 L HN 0.771 nan 8.230 nan 0.000 0.433 230 G N -0.485 108.244 108.800 -0.118 0.000 2.422 230 G HA2 -0.229 3.854 3.960 0.204 0.000 0.218 230 G HA3 -0.229 3.854 3.960 0.204 0.000 0.218 230 G C 1.594 176.430 174.900 -0.105 0.000 1.146 230 G CA 1.072 46.125 45.100 -0.079 0.000 0.769 230 G HN 0.461 nan 8.290 nan 0.000 0.547 231 L N -0.445 120.663 121.223 -0.192 0.000 2.109 231 L HA 0.056 4.518 4.340 0.204 0.000 0.207 231 L C 2.625 179.412 176.870 -0.140 0.000 1.086 231 L CA 0.224 54.987 54.840 -0.128 0.000 0.760 231 L CB -0.325 41.702 42.059 -0.053 0.000 0.910 231 L HN 0.218 nan 8.230 nan 0.000 0.437 232 L N -0.459 120.522 121.223 -0.404 0.000 2.056 232 L HA -0.130 4.333 4.340 0.204 0.000 0.207 232 L C 2.340 179.153 176.870 -0.095 0.000 1.078 232 L CA 1.635 56.355 54.840 -0.199 0.000 0.749 232 L CB -0.392 41.495 42.059 -0.287 0.000 0.901 232 L HN -0.084 nan 8.230 nan 0.000 0.433 233 V N 0.390 120.255 119.914 -0.082 0.000 2.407 233 V HA -0.260 3.983 4.120 0.204 0.000 0.248 233 V C 2.737 178.822 176.094 -0.015 0.000 1.055 233 V CA 1.925 64.209 62.300 -0.026 0.000 1.049 233 V CB -0.899 30.928 31.823 0.008 0.000 0.662 233 V HN 0.528 nan 8.190 nan 0.000 0.455 234 K N 0.302 120.695 120.400 -0.012 0.000 2.057 234 K HA -0.231 4.211 4.320 0.204 0.000 0.207 234 K C 1.738 178.349 176.600 0.019 0.000 1.049 234 K CA 2.046 58.336 56.287 0.006 0.000 0.931 234 K CB -0.483 32.026 32.500 0.016 0.000 0.714 234 K HN 0.441 nan 8.250 nan 0.000 0.440 235 D N 1.167 121.590 120.400 0.039 0.000 2.117 235 D HA -0.131 4.632 4.640 0.204 0.000 0.197 235 D C 2.153 178.467 176.300 0.023 0.000 0.987 235 D CA 0.831 54.864 54.000 0.054 0.000 0.829 235 D CB -0.186 40.677 40.800 0.104 0.000 0.961 235 D HN 0.220 nan 8.370 nan 0.000 0.460 236 L N 0.647 121.868 121.223 -0.003 0.000 2.083 236 L HA -0.100 4.363 4.340 0.204 0.000 0.209 236 L C 2.554 179.424 176.870 -0.000 0.000 1.083 236 L CA 1.333 56.163 54.840 -0.016 0.000 0.752 236 L CB -0.610 41.424 42.059 -0.042 0.000 0.899 236 L HN 0.089 nan 8.230 nan 0.000 0.433 237 G N 0.153 108.954 108.800 0.002 0.000 2.422 237 G HA2 -0.206 3.877 3.960 0.204 0.000 0.218 237 G HA3 -0.206 3.877 3.960 0.204 0.000 0.218 237 G C 1.571 176.474 174.900 0.006 0.000 1.146 237 G CA 0.584 45.686 45.100 0.003 0.000 0.769 237 G HN 0.306 nan 8.290 nan 0.000 0.547 238 I N 1.475 122.051 120.570 0.011 0.000 2.315 238 I HA 0.019 4.311 4.170 0.204 0.000 0.248 238 I C 2.348 178.478 176.117 0.022 0.000 1.117 238 I CA 0.210 61.519 61.300 0.015 0.000 1.404 238 I CB -0.360 37.652 38.000 0.020 0.000 1.071 238 I HN 0.206 nan 8.210 nan 0.000 0.419 242 V N 2.111 122.038 119.914 0.023 0.000 2.358 242 V HA -0.015 4.228 4.120 0.204 0.000 0.246 242 V C 2.775 178.882 176.094 0.021 0.000 1.047 242 V CA 1.859 64.175 62.300 0.027 0.000 1.035 242 V CB -0.522 31.321 31.823 0.034 0.000 0.658 242 V HN 0.347 nan 8.190 nan 0.000 0.452 243 L N -0.219 121.016 121.223 0.019 0.000 2.201 243 L HA -0.147 4.316 4.340 0.204 0.000 0.212 243 L C 2.055 178.933 176.870 0.013 0.000 1.105 243 L CA 1.127 55.977 54.840 0.016 0.000 0.775 243 L CB -0.646 41.422 42.059 0.015 0.000 0.913 243 L HN 0.338 nan 8.230 nan 0.000 0.440 244 D N 0.165 120.572 120.400 0.011 0.000 2.348 244 D HA -0.078 4.685 4.640 0.204 0.000 0.216 244 D C 2.079 178.384 176.300 0.009 0.000 0.970 244 D CA 0.992 54.997 54.000 0.008 0.000 0.889 244 D CB -0.047 40.756 40.800 0.006 0.000 0.912 244 D HN 0.293 nan 8.370 nan 0.000 0.524 245 G N 0.725 109.532 108.800 0.012 0.000 2.459 245 G HA2 -0.292 3.791 3.960 0.204 0.000 0.217 245 G HA3 -0.292 3.791 3.960 0.204 0.000 0.217 245 G C 1.665 176.571 174.900 0.010 0.000 1.183 245 G CA 0.990 46.097 45.100 0.012 0.000 0.776 245 G HN 0.268 nan 8.290 nan 0.000 0.552 246 E N -0.618 119.589 120.200 0.010 0.000 2.372 246 E HA 0.126 4.598 4.350 0.204 0.000 0.201 246 E C 1.033 177.638 176.600 0.008 0.000 0.938 246 E CA 0.041 56.447 56.400 0.009 0.000 0.944 246 E CB -0.024 29.681 29.700 0.010 0.000 0.937 246 E HN 0.261 nan 8.360 nan 0.000 0.495 247 K N -0.220 120.185 120.400 0.009 0.000 3.117 247 K HA -0.190 4.253 4.320 0.204 0.000 0.269 247 K C -0.450 176.155 176.600 0.009 0.000 1.098 247 K CA 0.313 56.605 56.287 0.008 0.000 0.785 247 K CB -2.196 30.308 32.500 0.006 0.000 1.242 247 K HN 0.289 nan 8.250 nan 0.000 0.491 248 A N 1.167 123.993 122.820 0.010 0.000 2.445 248 A HA 0.353 4.796 4.320 0.204 0.000 0.242 248 A C -1.963 175.628 177.584 0.011 0.000 1.075 248 A CA -0.913 51.130 52.037 0.010 0.000 0.777 248 A CB -0.058 18.949 19.000 0.011 0.000 1.013 248 A HN -0.001 nan 8.150 nan 0.000 0.493 249 P HA 0.070 nan 4.420 nan 0.000 0.256 249 P C -0.467 176.842 177.300 0.014 0.000 1.173 249 P CA 0.827 63.934 63.100 0.011 0.000 0.768 249 P CB 0.404 32.111 31.700 0.011 0.000 0.758 250 S N 5.256 120.965 115.700 0.014 0.000 2.300 250 S HA 0.177 4.770 4.470 0.204 0.000 0.172 250 S C -1.416 173.194 174.600 0.017 0.000 1.484 250 S CA -0.788 57.423 58.200 0.017 0.000 1.265 250 S CB 0.582 63.792 63.200 0.017 0.000 1.313 250 S HN 0.448 nan 8.310 nan 0.000 0.387 251 P HA -0.141 nan 4.420 nan 0.000 0.215 251 P C 1.393 178.705 177.300 0.020 0.000 1.157 251 P CA 1.006 64.116 63.100 0.016 0.000 0.874 251 P CB 0.097 31.807 31.700 0.017 0.000 0.790 252 L N -1.020 120.220 121.223 0.028 0.000 1.994 252 L HA -0.127 4.335 4.340 0.204 0.000 0.208 252 L C 2.934 179.825 176.870 0.034 0.000 1.071 252 L CA 1.361 56.223 54.840 0.037 0.000 0.745 252 L CB -1.006 41.082 42.059 0.049 0.000 0.892 252 L HN -0.085 nan 8.230 nan 0.000 0.431 253 L N -0.865 120.378 121.223 0.032 0.000 2.141 253 L HA -0.139 4.324 4.340 0.204 0.000 0.209 253 L C 2.927 179.808 176.870 0.019 0.000 1.094 253 L CA 0.684 55.542 54.840 0.030 0.000 0.763 253 L CB -0.528 41.547 42.059 0.028 0.000 0.908 253 L HN 0.268 nan 8.230 nan 0.000 0.437 254 R N 0.021 120.529 120.500 0.013 0.000 2.081 254 R HA -0.137 4.325 4.340 0.204 0.000 0.235 254 R C 2.167 178.465 176.300 -0.003 0.000 1.131 254 R CA 1.160 57.263 56.100 0.006 0.000 0.960 254 R CB -0.890 29.413 30.300 0.005 0.000 0.856 254 R HN 0.242 nan 8.270 nan 0.000 0.436 255 L N 1.007 122.227 121.223 -0.006 0.000 2.093 255 L HA -0.021 4.441 4.340 0.204 0.000 0.208 255 L C 2.208 179.043 176.870 -0.059 0.000 1.085 255 L CA 1.805 56.627 54.840 -0.030 0.000 0.755 255 L CB -0.734 41.312 42.059 -0.022 0.000 0.904 255 L HN 0.137 nan 8.230 nan 0.000 0.435 256 A N -0.402 122.405 122.820 -0.021 0.000 1.908 256 A HA -0.268 4.175 4.320 0.204 0.000 0.218 256 A C 2.553 180.170 177.584 0.056 0.000 1.181 256 A CA 1.880 53.927 52.037 0.015 0.000 0.627 256 A CB -0.694 18.354 19.000 0.079 0.000 0.818 256 A HN 0.488 nan 8.150 nan 0.000 0.445 257 R N -0.504 120.010 120.500 0.023 0.000 2.081 257 R HA -0.148 4.315 4.340 0.204 0.000 0.235 257 R C 1.873 178.178 176.300 0.009 0.000 1.131 257 R CA 1.657 57.773 56.100 0.026 0.000 0.960 257 R CB -0.223 30.081 30.300 0.008 0.000 0.856 257 R HN 0.527 nan 8.270 nan 0.000 0.436 258 E N 0.299 120.480 120.200 -0.032 0.000 2.072 258 E HA -0.143 4.329 4.350 0.204 0.000 0.191 258 E C 2.107 178.636 176.600 -0.117 0.000 0.985 258 E CA 1.544 57.912 56.400 -0.053 0.000 0.801 258 E CB -0.511 29.159 29.700 -0.049 0.000 0.750 258 E HN 0.400 nan 8.360 nan 0.000 0.452 259 V N -1.239 118.521 119.914 -0.257 0.000 2.427 259 V HA -0.220 4.022 4.120 0.204 0.000 0.248 259 V C 2.109 177.851 176.094 -0.587 0.000 1.051 259 V CA 1.401 63.366 62.300 -0.558 0.000 1.048 259 V CB -1.131 29.971 31.823 -1.201 0.000 0.666 259 V HN 0.054 nan 8.190 nan 0.000 0.456 260 Y N 1.265 121.348 120.300 -0.362 0.000 2.373 260 Y HA 0.124 4.797 4.550 0.205 0.000 0.293 260 Y C 1.894 177.742 175.900 -0.088 0.000 1.129 260 Y CA 1.274 59.271 58.100 -0.172 0.000 1.226 260 Y CB -0.142 38.268 38.460 -0.083 0.000 1.000 260 Y HN 0.424 nan 8.280 nan 0.000 0.549 264 K N 0.624 121.039 120.400 0.024 0.000 2.057 264 K HA -0.076 4.367 4.320 0.204 0.000 0.207 264 K C 1.995 178.597 176.600 0.004 0.000 1.049 264 K CA 1.519 57.817 56.287 0.019 0.000 0.931 264 K CB -0.159 32.357 32.500 0.028 0.000 0.714 264 K HN 0.444 nan 8.250 nan 0.000 0.440 265 R N 0.146 120.651 120.500 0.008 0.000 2.148 265 R HA -0.053 4.410 4.340 0.204 0.000 0.223 265 R C 1.857 178.158 176.300 0.002 0.000 1.088 265 R CA 0.811 56.916 56.100 0.008 0.000 0.985 265 R CB 0.005 30.316 30.300 0.019 0.000 0.880 265 R HN 0.276 nan 8.270 nan 0.000 0.451 266 E N 0.509 120.705 120.200 -0.007 0.000 2.140 266 E HA 0.033 4.505 4.350 0.204 0.000 0.191 266 E C 1.955 178.525 176.600 -0.050 0.000 0.973 266 E CA 0.716 57.101 56.400 -0.026 0.000 0.829 266 E CB 0.264 29.934 29.700 -0.050 0.000 0.781 266 E HN 0.294 nan 8.360 nan 0.000 0.466 267 L N -0.705 120.485 121.223 -0.055 0.000 2.556 267 L HA 0.298 4.761 4.340 0.204 0.000 0.226 267 L C 0.813 177.656 176.870 -0.046 0.000 1.089 267 L CA 0.234 55.033 54.840 -0.067 0.000 0.864 267 L CB 0.388 42.393 42.059 -0.089 0.000 1.067 267 L HN 0.047 nan 8.230 nan 0.000 0.477 268 G N 0.822 109.605 108.800 -0.028 0.000 2.712 268 G HA2 -0.131 3.951 3.960 0.204 0.000 0.686 268 G HA3 -0.131 3.951 3.960 0.204 0.000 0.686 268 G C -2.306 172.584 174.900 -0.016 0.000 1.181 268 G CA -0.395 44.693 45.100 -0.020 0.000 0.762 268 G HN -0.060 nan 8.290 nan 0.000 0.641 269 P HA 0.020 nan 4.420 nan 0.000 0.221 269 P C 0.616 177.901 177.300 -0.024 0.000 1.150 269 P CA 1.353 64.442 63.100 -0.018 0.000 0.800 269 P CB 0.228 31.920 31.700 -0.013 0.000 0.787 270 D N -0.192 120.199 120.400 -0.016 0.000 2.328 270 D HA 0.169 4.932 4.640 0.204 0.000 0.226 270 D C 0.995 177.292 176.300 -0.006 0.000 1.066 270 D CA 0.101 54.095 54.000 -0.010 0.000 0.861 270 D CB 0.240 41.038 40.800 -0.002 0.000 0.912 270 D HN 0.157 nan 8.370 nan 0.000 0.521 271 A N 0.797 123.609 122.820 -0.013 0.000 2.313 271 A HA 0.166 4.609 4.320 0.204 0.000 0.261 271 A C 0.180 177.776 177.584 0.020 0.000 1.090 271 A CA -0.359 51.671 52.037 -0.012 0.000 0.807 271 A CB 0.539 19.515 19.000 -0.039 0.000 1.055 271 A HN 0.004 nan 8.150 nan 0.000 0.492 272 D N -1.014 119.420 120.400 0.057 0.000 2.362 272 D HA 0.150 4.912 4.640 0.204 0.000 0.242 272 D C 1.646 178.040 176.300 0.157 0.000 1.132 272 D CA 0.207 54.293 54.000 0.143 0.000 0.907 272 D CB 0.467 41.383 40.800 0.193 0.000 1.195 272 D HN 0.625 nan 8.370 nan 0.000 0.429 273 H N 2.293 121.377 119.070 0.022 0.000 2.422 273 H HA -0.117 4.563 4.556 0.205 0.000 0.298 273 H C 1.510 176.956 175.328 0.198 0.000 1.098 273 H CA 1.412 57.495 56.048 0.060 0.000 1.315 273 H CB -0.812 28.949 29.762 -0.001 0.000 1.382 273 H HN 0.246 nan 8.280 nan 0.000 0.523 274 V N 1.532 121.266 119.914 -0.300 0.000 2.970 274 V HA -0.141 4.102 4.120 0.204 0.000 0.260 274 V C 2.126 178.291 176.094 0.118 0.000 1.100 274 V CA 1.508 63.730 62.300 -0.129 0.000 1.122 274 V CB -0.498 31.229 31.823 -0.160 0.000 0.721 274 V HN 0.408 nan 8.190 nan 0.000 0.483 275 E N 0.509 120.760 120.200 0.085 0.000 2.472 275 E HA -0.091 4.382 4.350 0.204 0.000 0.200 275 E C 2.240 178.782 176.600 -0.096 0.000 1.046 275 E CA 0.749 57.090 56.400 -0.099 0.000 0.871 275 E CB -0.137 29.446 29.700 -0.194 0.000 0.806 275 E HN 0.642 nan 8.360 nan 0.000 0.533 276 A N 0.817 123.653 122.820 0.026 0.000 1.978 276 A HA -0.178 4.264 4.320 0.204 0.000 0.220 276 A C 1.957 179.477 177.584 -0.108 0.000 1.170 276 A CA 0.978 53.037 52.037 0.037 0.000 0.636 276 A CB -0.255 18.861 19.000 0.192 0.000 0.810 276 A HN 0.148 nan 8.150 nan 0.000 0.448 277 L N -0.396 120.758 121.223 -0.115 0.000 2.362 277 L HA -0.055 4.408 4.340 0.204 0.000 0.219 277 L C 2.426 179.155 176.870 -0.236 0.000 1.134 277 L CA 1.287 55.990 54.840 -0.229 0.000 0.807 277 L CB -0.632 41.378 42.059 -0.081 0.000 0.927 277 L HN 0.342 nan 8.230 nan 0.000 0.447 278 R N -1.274 119.082 120.500 -0.241 0.000 2.148 278 R HA -0.145 4.318 4.340 0.204 0.000 0.227 278 R C 2.035 178.132 176.300 -0.338 0.000 1.103 278 R CA 0.823 56.747 56.100 -0.294 0.000 0.983 278 R CB -0.388 29.674 30.300 -0.396 0.000 0.874 278 R HN 0.220 nan 8.270 nan 0.000 0.451 279 L N 0.945 121.922 121.223 -0.411 0.000 2.093 279 L HA -0.102 4.360 4.340 0.204 0.000 0.208 279 L C 1.818 178.197 176.870 -0.818 0.000 1.085 279 L CA 1.589 56.033 54.840 -0.659 0.000 0.755 279 L CB -0.254 41.419 42.059 -0.644 0.000 0.904 279 L HN 0.118 nan 8.230 nan 0.000 0.435 280 L N -0.894 119.987 121.223 -0.571 0.000 2.093 280 L HA -0.169 4.293 4.340 0.204 0.000 0.208 280 L C 2.457 179.227 176.870 -0.167 0.000 1.085 280 L CA 1.248 55.890 54.840 -0.329 0.000 0.755 280 L CB -0.571 41.241 42.059 -0.413 0.000 0.904 280 L HN 0.327 nan 8.230 nan 0.000 0.435 281 E N -0.134 119.951 120.200 -0.191 0.000 2.106 281 E HA -0.239 4.233 4.350 0.204 0.000 0.192 281 E C 2.241 178.792 176.600 -0.081 0.000 0.984 281 E CA 0.804 57.144 56.400 -0.100 0.000 0.806 281 E CB -0.061 29.589 29.700 -0.084 0.000 0.750 281 E HN 0.332 nan 8.360 nan 0.000 0.458 282 R N 0.291 120.691 120.500 -0.166 0.000 2.070 282 R HA -0.152 4.310 4.340 0.204 0.000 0.233 282 R C 2.028 178.348 176.300 0.034 0.000 1.137 282 R CA 1.644 57.670 56.100 -0.123 0.000 0.945 282 R CB -0.071 30.080 30.300 -0.248 0.000 0.845 282 R HN 0.231 nan 8.270 nan 0.000 0.430 283 W N -0.408 120.874 121.300 -0.029 0.000 2.358 283 W HA 0.058 4.841 4.660 0.204 0.000 0.303 283 W C 2.142 178.648 176.519 -0.022 0.000 1.208 283 W CA 1.225 58.559 57.345 -0.018 0.000 1.274 283 W CB -1.172 28.283 29.460 -0.010 0.000 1.138 283 W HN 0.322 nan 8.180 nan 0.000 0.515 284 G N -0.641 108.277 108.800 0.196 0.000 2.572 284 G HA2 0.161 4.244 3.960 0.204 0.000 0.216 284 G HA3 0.161 4.244 3.960 0.204 0.000 0.216 284 G C 1.376 176.313 174.900 0.062 0.000 1.133 284 G CA 0.702 45.863 45.100 0.101 0.000 0.791 284 G HN 0.480 nan 8.290 nan 0.000 0.538 285 G N -1.590 107.243 108.800 0.055 0.000 2.221 285 G HA2 -0.015 4.067 3.960 0.204 0.000 0.265 285 G HA3 -0.015 4.067 3.960 0.204 0.000 0.265 285 G C -0.058 174.852 174.900 0.017 0.000 1.041 285 G CA 0.554 45.674 45.100 0.033 0.000 0.807 285 G HN 1.424 nan 8.290 nan 0.000 0.502 286 V N -1.210 118.710 119.914 0.010 0.000 3.077 286 V HA 0.601 4.843 4.120 0.204 0.000 0.299 286 V C -0.528 175.566 176.094 -0.001 0.000 1.276 286 V CA -0.935 61.368 62.300 0.005 0.000 0.993 286 V CB 1.998 33.825 31.823 0.006 0.000 1.076 286 V HN 0.363 nan 8.190 nan 0.000 0.434 287 E N 4.094 124.296 120.200 0.005 0.000 2.313 287 E HA 0.464 4.937 4.350 0.204 0.000 0.272 287 E C -0.667 175.936 176.600 0.006 0.000 1.038 287 E CA -0.559 55.849 56.400 0.014 0.000 0.863 287 E CB 1.923 31.639 29.700 0.028 0.000 1.060 287 E HN 0.563 nan 8.360 nan 0.000 0.402 288 I N 4.085 124.660 120.570 0.008 0.000 2.311 288 I HA 0.129 4.422 4.170 0.204 0.000 0.297 288 I C 0.458 176.564 176.117 -0.019 0.000 1.131 288 I CA 0.446 61.739 61.300 -0.012 0.000 1.289 288 I CB -0.128 37.859 38.000 -0.021 0.000 1.446 288 I HN 0.284 nan 8.210 nan 0.000 0.524 289 R N 0.000 120.489 120.500 -0.018 0.000 2.786 289 R HA 0.000 4.462 4.340 0.204 0.000 0.208 289 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 289 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535