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 1tlb_1_D DATA FIRST_RESID 3 DATA SEQUENCE APQDPRNLPI RQQMEALIRR KQAEITQGLE SIDTVKFHAD TWTRGNDGGG DATA SEQUENCE GTSMVIQDGT TFEKGGVNVS VVYGQLSPAA VSAMKADHKN LRLPEDPKTG DATA SEQUENCE LPVTDGVKFF ACGLSMVIHP VNPHAPTTHL NYRYFETWNQ DGTPQTWWFG DATA SEQUENCE GGADLTPSYL YEEDGQLFHQ LHKDALDKHD TALYPRFKKW CDEYFYITHR DATA SEQUENCE KETRGIGGIF FDDYDERDPQ EILKMVEDCF DAFLPSYLTI VKRRKDMPYT DATA SEQUENCE KEEQQWQAIR RGRYVEFNLI YDRGTQFGLR TPGSRVESIL MSLPEHASWL DATA SEQUENCE YNHHPAPGSR EAKLLEVTTK PREWVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.114 177.584 -0.784 0.000 1.274 3 A CA 0.000 51.752 52.037 -0.474 0.000 0.836 3 A CB 0.000 18.822 19.000 -0.296 0.000 0.831 4 P HA 0.381 nan 4.420 nan 0.000 0.271 4 P C -0.546 176.538 177.300 -0.359 0.000 1.216 4 P CA 0.494 63.298 63.100 -0.493 0.000 0.776 4 P CB 1.222 32.570 31.700 -0.587 0.000 0.881 5 Q N -0.208 119.422 119.800 -0.284 0.000 2.356 5 Q HA 0.024 4.366 4.340 0.003 0.000 0.205 5 Q C 0.400 176.306 176.000 -0.157 0.000 0.901 5 Q CA -0.082 55.604 55.803 -0.196 0.000 0.938 5 Q CB 0.106 28.752 28.738 -0.154 0.000 1.081 5 Q HN 0.533 nan 8.270 nan 0.000 0.517 6 D N 1.883 122.172 120.400 -0.184 0.000 2.854 6 D HA -0.098 4.544 4.640 0.003 0.000 0.243 6 D C -1.523 174.776 176.300 -0.003 0.000 1.243 6 D CA -0.427 53.525 54.000 -0.080 0.000 0.883 6 D CB 1.009 41.771 40.800 -0.063 0.000 1.145 6 D HN 0.190 nan 8.370 nan 0.000 0.555 7 P HA -0.136 nan 4.420 nan 0.000 0.221 7 P C 1.443 178.748 177.300 0.007 0.000 1.150 7 P CA 0.223 63.316 63.100 -0.012 0.000 0.800 7 P CB 0.284 31.977 31.700 -0.010 0.000 0.787 8 R N 1.019 121.552 120.500 0.055 0.000 2.094 8 R HA -0.099 4.243 4.340 0.003 0.000 0.239 8 R C 1.171 177.477 176.300 0.011 0.000 1.137 8 R CA 1.623 57.755 56.100 0.052 0.000 0.943 8 R CB -0.622 29.738 30.300 0.100 0.000 0.850 8 R HN 0.185 nan 8.270 nan 0.000 0.433 9 N N 0.833 119.539 118.700 0.011 0.000 2.203 9 N HA -0.041 4.701 4.740 0.003 0.000 0.207 9 N C 1.351 176.768 175.510 -0.154 0.000 1.130 9 N CA -0.099 52.899 53.050 -0.087 0.000 0.861 9 N CB 0.380 38.827 38.487 -0.067 0.000 1.005 9 N HN 0.085 nan 8.380 nan 0.000 0.507 10 L N 2.848 124.003 121.223 -0.113 0.000 2.034 10 L HA -0.106 4.236 4.340 0.003 0.000 0.217 10 L C -0.906 175.850 176.870 -0.189 0.000 1.077 10 L CA 2.435 57.175 54.840 -0.166 0.000 0.769 10 L CB -1.467 40.517 42.059 -0.124 0.000 0.890 10 L HN 0.014 nan 8.230 nan 0.000 0.435 11 P HA -0.175 nan 4.420 nan 0.000 0.215 11 P C 2.090 179.274 177.300 -0.192 0.000 1.157 11 P CA 1.411 64.423 63.100 -0.147 0.000 0.868 11 P CB -0.109 31.522 31.700 -0.114 0.000 0.788 12 I N -0.405 120.006 120.570 -0.265 0.000 2.118 12 I HA -0.245 3.927 4.170 0.003 0.000 0.241 12 I C 2.380 178.231 176.117 -0.442 0.000 1.070 12 I CA 1.671 62.752 61.300 -0.365 0.000 1.327 12 I CB -1.449 36.229 38.000 -0.536 0.000 1.034 12 I HN 0.012 nan 8.210 nan 0.000 0.405 13 R N 0.265 120.450 120.500 -0.526 0.000 2.119 13 R HA -0.236 4.105 4.340 0.003 0.000 0.246 13 R C 2.138 178.351 176.300 -0.145 0.000 1.146 13 R CA 1.635 57.498 56.100 -0.396 0.000 0.962 13 R CB -0.439 29.530 30.300 -0.551 0.000 0.863 13 R HN 0.581 nan 8.270 nan 0.000 0.442 14 Q N -0.162 119.547 119.800 -0.153 0.000 2.245 14 Q HA -0.098 4.244 4.340 0.003 0.000 0.201 14 Q C 2.029 177.985 176.000 -0.074 0.000 0.955 14 Q CA 0.918 56.670 55.803 -0.086 0.000 0.870 14 Q CB 0.242 28.923 28.738 -0.095 0.000 0.945 14 Q HN 0.473 nan 8.270 nan 0.000 0.461 15 Q N -0.188 119.553 119.800 -0.098 0.000 2.107 15 Q HA -0.066 4.276 4.340 0.003 0.000 0.195 15 Q C 2.006 177.979 176.000 -0.046 0.000 0.964 15 Q CA 0.740 56.498 55.803 -0.074 0.000 0.833 15 Q CB -0.089 28.600 28.738 -0.083 0.000 0.910 15 Q HN 0.224 nan 8.270 nan 0.000 0.465 16 M N 1.798 121.369 119.600 -0.048 0.000 2.103 16 M HA -0.306 4.176 4.480 0.003 0.000 0.255 16 M C 1.834 178.155 176.300 0.036 0.000 1.074 16 M CA 1.998 57.319 55.300 0.036 0.000 1.090 16 M CB -0.307 32.301 32.600 0.014 0.000 1.325 16 M HN 0.227 nan 8.290 nan 0.000 0.403 17 E N -0.849 119.361 120.200 0.017 0.000 2.031 17 E HA -0.179 4.173 4.350 0.003 0.000 0.193 17 E C 1.913 178.501 176.600 -0.020 0.000 0.994 17 E CA 1.502 57.912 56.400 0.017 0.000 0.800 17 E CB -0.364 29.357 29.700 0.035 0.000 0.752 17 E HN 0.601 nan 8.360 nan 0.000 0.447 18 A N 1.152 123.951 122.820 -0.035 0.000 1.917 18 A HA -0.218 4.104 4.320 0.003 0.000 0.219 18 A C 2.204 179.742 177.584 -0.077 0.000 1.182 18 A CA 1.714 53.719 52.037 -0.054 0.000 0.633 18 A CB -0.877 18.091 19.000 -0.054 0.000 0.819 18 A HN 0.441 nan 8.150 nan 0.000 0.448 19 L N 0.737 121.915 121.223 -0.076 0.000 2.017 19 L HA -0.138 4.204 4.340 0.003 0.000 0.208 19 L C 2.332 179.067 176.870 -0.225 0.000 1.073 19 L CA 2.380 57.139 54.840 -0.135 0.000 0.745 19 L CB -0.541 41.471 42.059 -0.079 0.000 0.894 19 L HN 0.602 nan 8.230 nan 0.000 0.432 20 I N -3.080 117.420 120.570 -0.117 0.000 2.493 20 I HA -0.173 3.999 4.170 0.003 0.000 0.254 20 I C 2.270 178.314 176.117 -0.120 0.000 1.160 20 I CA 1.108 62.350 61.300 -0.096 0.000 1.445 20 I CB -0.564 37.490 38.000 0.090 0.000 1.086 20 I HN 0.246 nan 8.210 nan 0.000 0.433 21 R N 0.984 121.421 120.500 -0.105 0.000 2.127 21 R HA 0.001 4.343 4.340 0.003 0.000 0.217 21 R C 2.491 178.719 176.300 -0.121 0.000 1.074 21 R CA 0.835 56.878 56.100 -0.095 0.000 0.991 21 R CB -0.256 30.000 30.300 -0.074 0.000 0.895 21 R HN 0.419 nan 8.270 nan 0.000 0.450 22 R N 1.280 121.690 120.500 -0.150 0.000 2.066 22 R HA -0.082 4.260 4.340 0.003 0.000 0.232 22 R C 1.729 177.913 176.300 -0.193 0.000 1.131 22 R CA 1.247 57.255 56.100 -0.153 0.000 0.955 22 R CB 0.141 30.348 30.300 -0.155 0.000 0.851 22 R HN -0.094 nan 8.270 nan 0.000 0.432 23 K N 0.817 121.023 120.400 -0.324 0.000 2.057 23 K HA -0.221 4.101 4.320 0.003 0.000 0.207 23 K C 1.983 178.476 176.600 -0.178 0.000 1.049 23 K CA 1.542 57.611 56.287 -0.363 0.000 0.931 23 K CB -0.393 31.554 32.500 -0.922 0.000 0.714 23 K HN 0.446 nan 8.250 nan 0.000 0.440 24 Q N 0.475 120.181 119.800 -0.155 0.000 2.096 24 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 24 Q C 1.947 177.860 176.000 -0.145 0.000 0.982 24 Q CA 1.755 57.481 55.803 -0.128 0.000 0.850 24 Q CB -0.068 28.604 28.738 -0.109 0.000 0.901 24 Q HN 0.285 nan 8.270 nan 0.000 0.422 25 A N 1.263 124.013 122.820 -0.117 0.000 1.930 25 A HA -0.224 4.098 4.320 0.003 0.000 0.217 25 A C 1.841 179.390 177.584 -0.058 0.000 1.175 25 A CA 1.622 53.606 52.037 -0.088 0.000 0.627 25 A CB -0.564 18.396 19.000 -0.068 0.000 0.815 25 A HN 0.733 nan 8.150 nan 0.000 0.443 26 E N -0.328 119.840 120.200 -0.054 0.000 2.086 26 E HA -0.039 4.313 4.350 0.003 0.000 0.190 26 E C 1.903 178.525 176.600 0.038 0.000 0.975 26 E CA 0.722 57.117 56.400 -0.008 0.000 0.813 26 E CB -0.501 29.188 29.700 -0.017 0.000 0.768 26 E HN 0.533 nan 8.360 nan 0.000 0.457 27 I N 2.773 123.365 120.570 0.038 0.000 2.113 27 I HA -0.329 3.843 4.170 0.003 0.000 0.242 27 I C 2.924 179.080 176.117 0.066 0.000 1.064 27 I CA 2.287 63.649 61.300 0.104 0.000 1.320 27 I CB -0.859 37.194 38.000 0.088 0.000 1.028 27 I HN 0.370 nan 8.210 nan 0.000 0.406 28 T N -1.580 112.910 114.554 -0.107 0.000 2.720 28 T HA -0.297 4.054 4.350 0.003 0.000 0.268 28 T C 1.818 176.615 174.700 0.161 0.000 1.037 28 T CA 1.388 63.380 62.100 -0.181 0.000 1.144 28 T CB -0.564 67.946 68.868 -0.596 0.000 0.864 28 T HN 0.394 nan 8.240 nan 0.000 0.444 29 Q N 0.987 120.846 119.800 0.099 0.000 2.096 29 Q HA -0.076 4.266 4.340 0.003 0.000 0.204 29 Q C 2.626 178.725 176.000 0.165 0.000 0.982 29 Q CA 1.702 57.584 55.803 0.131 0.000 0.850 29 Q CB -0.758 28.027 28.738 0.079 0.000 0.901 29 Q HN 0.745 nan 8.270 nan 0.000 0.422 30 G N 0.722 109.623 108.800 0.168 0.000 2.433 30 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 30 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 30 G C 1.380 176.434 174.900 0.256 0.000 1.186 30 G CA 0.762 45.977 45.100 0.192 0.000 0.779 30 G HN 0.275 nan 8.290 nan 0.000 0.543 31 L N 0.182 121.598 121.223 0.321 0.000 2.093 31 L HA -0.013 4.328 4.340 0.003 0.000 0.208 31 L C 2.744 179.873 176.870 0.433 0.000 1.085 31 L CA 1.116 56.198 54.840 0.404 0.000 0.755 31 L CB -0.482 41.741 42.059 0.273 0.000 0.904 31 L HN 0.255 nan 8.230 nan 0.000 0.435 32 E N 0.063 120.475 120.200 0.354 0.000 2.333 32 E HA -0.177 4.175 4.350 0.003 0.000 0.198 32 E C 2.291 179.009 176.600 0.197 0.000 1.007 32 E CA 1.273 57.829 56.400 0.260 0.000 0.845 32 E CB -0.022 29.821 29.700 0.239 0.000 0.766 32 E HN 0.603 nan 8.360 nan 0.000 0.507 33 S N 1.585 117.400 115.700 0.193 0.000 2.348 33 S HA -0.104 4.368 4.470 0.003 0.000 0.219 33 S C 1.948 176.616 174.600 0.114 0.000 1.033 33 S CA 0.626 58.906 58.200 0.134 0.000 0.974 33 S CB -0.616 62.656 63.200 0.120 0.000 0.868 33 S HN 0.421 nan 8.310 nan 0.000 0.459 34 I N -0.220 120.435 120.570 0.142 0.000 3.699 34 I HA 0.387 4.559 4.170 0.003 0.000 0.306 34 I C -0.103 176.030 176.117 0.026 0.000 1.320 34 I CA -0.098 61.247 61.300 0.075 0.000 1.220 34 I CB -0.536 37.501 38.000 0.060 0.000 1.075 34 I HN 0.100 nan 8.210 nan 0.000 0.437 35 D N 0.685 121.129 120.400 0.073 0.000 2.759 35 D HA 0.278 4.920 4.640 0.003 0.000 0.321 35 D C -0.109 176.219 176.300 0.048 0.000 1.267 35 D CA 0.121 54.141 54.000 0.034 0.000 0.933 35 D CB 2.273 43.160 40.800 0.145 0.000 1.431 35 D HN 0.055 nan 8.370 nan 0.000 0.504 36 T N -1.136 113.439 114.554 0.034 0.000 3.442 36 T HA 0.522 4.873 4.350 0.003 0.000 0.295 36 T C -0.677 174.045 174.700 0.038 0.000 1.007 36 T CA -0.273 61.848 62.100 0.035 0.000 0.962 36 T CB -0.424 68.455 68.868 0.019 0.000 1.187 36 T HN 0.094 nan 8.240 nan 0.000 0.490 37 V N 0.895 120.837 119.914 0.047 0.000 3.078 37 V HA 0.639 4.761 4.120 0.003 0.000 0.311 37 V C -1.221 174.893 176.094 0.033 0.000 1.138 37 V CA -1.021 61.299 62.300 0.033 0.000 1.007 37 V CB 2.589 34.422 31.823 0.017 0.000 1.045 37 V HN 0.262 nan 8.190 nan 0.000 0.432 38 K N 1.912 122.332 120.400 0.034 0.000 2.156 38 K HA 0.548 4.870 4.320 0.003 0.000 0.254 38 K C -0.819 175.810 176.600 0.047 0.000 0.950 38 K CA -0.485 55.847 56.287 0.075 0.000 0.849 38 K CB 1.679 34.245 32.500 0.109 0.000 1.100 38 K HN 0.435 nan 8.250 nan 0.000 0.434 39 F N 1.665 121.675 119.950 0.099 0.000 2.572 39 F HA -0.032 4.496 4.527 0.002 0.000 0.370 39 F C 1.521 177.393 175.800 0.120 0.000 1.103 39 F CA 0.497 58.557 58.000 0.100 0.000 1.286 39 F CB 0.395 39.436 39.000 0.068 0.000 1.105 39 F HN 0.336 nan 8.300 nan 0.000 0.583 40 H N 3.752 122.971 119.070 0.250 0.000 2.556 40 H HA 0.554 5.112 4.556 0.003 0.000 0.310 40 H C -0.899 174.534 175.328 0.176 0.000 1.057 40 H CA -0.850 55.297 56.048 0.165 0.000 1.264 40 H CB 1.003 30.828 29.762 0.106 0.000 1.404 40 H HN 0.742 nan 8.280 nan 0.000 0.462 41 A N 4.876 127.541 122.820 -0.260 0.000 2.366 41 A HA 0.322 4.644 4.320 0.003 0.000 0.272 41 A C -0.580 176.790 177.584 -0.356 0.000 1.135 41 A CA -0.411 51.502 52.037 -0.207 0.000 0.804 41 A CB 0.123 19.049 19.000 -0.124 0.000 1.064 41 A HN 0.878 nan 8.150 nan 0.000 0.499 42 D N 0.242 120.596 120.400 -0.078 0.000 2.857 42 D HA 0.531 5.172 4.640 0.003 0.000 0.227 42 D C -0.869 175.521 176.300 0.149 0.000 1.192 42 D CA -0.305 53.707 54.000 0.021 0.000 0.857 42 D CB 1.217 42.082 40.800 0.108 0.000 1.645 42 D HN 0.145 nan 8.370 nan 0.000 0.482 43 T N 2.538 117.158 114.554 0.111 0.000 2.770 43 T HA 0.546 4.898 4.350 0.003 0.000 0.283 43 T C -0.861 173.905 174.700 0.110 0.000 0.988 43 T CA -0.740 61.395 62.100 0.058 0.000 0.957 43 T CB 0.342 69.191 68.868 -0.031 0.000 0.930 43 T HN 0.476 nan 8.240 nan 0.000 0.443 44 W N 1.414 122.706 121.300 -0.014 0.000 2.902 44 W HA 0.754 5.416 4.660 0.003 0.000 0.346 44 W C -1.145 175.358 176.519 -0.026 0.000 1.139 44 W CA -1.116 56.221 57.345 -0.013 0.000 1.139 44 W CB 0.970 30.427 29.460 -0.007 0.000 1.439 44 W HN 0.391 nan 8.180 nan 0.000 0.558 45 T N 1.628 116.280 114.554 0.162 0.000 2.863 45 T HA 0.276 4.628 4.350 0.003 0.000 0.285 45 T C 0.704 175.516 174.700 0.187 0.000 1.009 45 T CA -0.578 61.507 62.100 -0.025 0.000 0.989 45 T CB 1.771 70.632 68.868 -0.012 0.000 1.004 45 T HN 0.560 nan 8.240 nan 0.000 0.455 46 R N 2.065 122.589 120.500 0.040 0.000 2.323 46 R HA 0.270 4.611 4.340 0.003 0.000 0.198 46 R C 0.654 177.013 176.300 0.098 0.000 0.988 46 R CA 0.772 56.983 56.100 0.184 0.000 1.041 46 R CB -0.310 30.007 30.300 0.028 0.000 0.926 46 R HN 0.936 nan 8.270 nan 0.000 0.476 47 G N 1.302 110.135 108.800 0.056 0.000 3.338 47 G HA2 -0.197 3.765 3.960 0.003 0.000 0.686 47 G HA3 -0.197 3.765 3.960 0.003 0.000 0.686 47 G C -1.280 173.621 174.900 0.002 0.000 1.053 47 G CA -0.831 44.288 45.100 0.031 0.000 0.852 47 G HN 0.269 nan 8.290 nan 0.000 0.545 48 N N 1.412 120.115 118.700 0.004 0.000 2.454 48 N HA 0.389 5.131 4.740 0.003 0.000 0.254 48 N C 0.880 176.394 175.510 0.007 0.000 1.228 48 N CA 0.758 53.807 53.050 -0.002 0.000 0.900 48 N CB 0.430 38.921 38.487 0.006 0.000 1.089 48 N HN 0.731 nan 8.380 nan 0.000 0.449 49 D N -0.573 119.841 120.400 0.023 0.000 3.059 49 D HA -0.137 4.505 4.640 0.003 0.000 0.220 49 D C 0.900 177.233 176.300 0.054 0.000 1.169 49 D CA 1.533 55.595 54.000 0.103 0.000 0.902 49 D CB -1.138 39.715 40.800 0.088 0.000 1.116 49 D HN 0.748 nan 8.370 nan 0.000 0.417 50 G N -1.168 107.535 108.800 -0.161 0.000 3.020 50 G HA2 0.480 4.442 3.960 0.003 0.000 0.217 50 G HA3 0.480 4.442 3.960 0.003 0.000 0.217 50 G C 1.047 175.424 174.900 -0.871 0.000 1.144 50 G CA 0.858 45.731 45.100 -0.377 0.000 0.760 50 G HN 0.881 nan 8.290 nan 0.000 0.548 51 G N -1.133 107.184 108.800 -0.806 0.000 2.484 51 G HA2 0.417 4.379 3.960 0.003 0.000 0.225 51 G HA3 0.417 4.379 3.960 0.003 0.000 0.225 51 G C 0.319 174.911 174.900 -0.513 0.000 1.250 51 G CA 0.038 44.680 45.100 -0.762 0.000 0.926 51 G HN 1.712 nan 8.290 nan 0.000 0.581 52 G N -2.409 106.008 108.800 -0.639 0.000 2.435 52 G HA2 0.859 4.820 3.960 0.003 0.000 0.228 52 G HA3 0.859 4.820 3.960 0.003 0.000 0.228 52 G C 0.038 174.174 174.900 -1.273 0.000 1.198 52 G CA 1.144 45.594 45.100 -1.082 0.000 0.948 52 G HN 2.784 nan 8.290 nan 0.000 0.487 53 G N -1.809 106.144 108.800 -1.412 0.000 2.442 53 G HA2 0.575 4.537 3.960 0.003 0.000 0.296 53 G HA3 0.575 4.537 3.960 0.003 0.000 0.296 53 G C -1.363 173.182 174.900 -0.591 0.000 1.564 53 G CA 0.226 44.782 45.100 -0.906 0.000 0.828 53 G HN 0.977 nan 8.290 nan 0.000 0.571 54 T N 1.714 116.196 114.554 -0.120 0.000 2.893 54 T HA 0.596 4.948 4.350 0.003 0.000 0.324 54 T C 0.165 174.954 174.700 0.148 0.000 1.082 54 T CA -0.264 61.848 62.100 0.021 0.000 0.983 54 T CB 1.058 69.902 68.868 -0.039 0.000 1.005 54 T HN 0.502 nan 8.240 nan 0.000 0.475 55 S N 3.935 119.795 115.700 0.267 0.000 2.554 55 S HA 0.582 5.054 4.470 0.003 0.000 0.278 55 S C -0.096 174.582 174.600 0.130 0.000 1.242 55 S CA -0.747 57.576 58.200 0.206 0.000 1.051 55 S CB 0.659 63.985 63.200 0.209 0.000 0.986 55 S HN 0.601 nan 8.310 nan 0.000 0.502 56 M N 3.123 122.788 119.600 0.109 0.000 2.106 56 M HA 0.391 4.873 4.480 0.003 0.000 0.288 56 M C -1.481 175.031 176.300 0.353 0.000 0.941 56 M CA -0.472 54.913 55.300 0.141 0.000 0.934 56 M CB 1.886 34.436 32.600 -0.083 0.000 1.551 56 M HN 0.282 nan 8.290 nan 0.000 0.437 57 V N 4.689 124.874 119.914 0.452 0.000 2.495 57 V HA 0.558 4.680 4.120 0.003 0.000 0.298 57 V C -0.760 175.474 176.094 0.234 0.000 1.031 57 V CA -0.640 61.876 62.300 0.360 0.000 0.871 57 V CB 2.505 34.458 31.823 0.216 0.000 0.988 57 V HN 0.772 nan 8.190 nan 0.000 0.432 58 I N 5.846 126.368 120.570 -0.080 0.000 2.433 58 I HA 0.610 4.782 4.170 0.003 0.000 0.292 58 I C -0.595 175.444 176.117 -0.131 0.000 1.001 58 I CA -0.170 60.902 61.300 -0.381 0.000 1.119 58 I CB 1.459 38.829 38.000 -1.050 0.000 1.289 58 I HN 0.850 nan 8.210 nan 0.000 0.438 59 Q N 5.748 125.504 119.800 -0.073 0.000 2.418 59 Q HA 0.303 4.645 4.340 0.003 0.000 0.282 59 Q C -0.781 175.217 176.000 -0.002 0.000 1.044 59 Q CA -0.773 55.020 55.803 -0.017 0.000 0.813 59 Q CB 1.823 30.553 28.738 -0.013 0.000 1.428 59 Q HN 0.676 nan 8.270 nan 0.000 0.402 60 D N -0.048 120.362 120.400 0.017 0.000 2.746 60 D HA -0.123 4.519 4.640 0.003 0.000 0.236 60 D C -0.542 175.772 176.300 0.024 0.000 1.129 60 D CA 1.587 55.601 54.000 0.022 0.000 0.691 60 D CB -0.879 39.928 40.800 0.012 0.000 1.077 60 D HN 0.840 nan 8.370 nan 0.000 0.432 61 G N -1.562 107.258 108.800 0.034 0.000 2.820 61 G HA2 0.518 4.480 3.960 0.003 0.000 0.291 61 G HA3 0.518 4.480 3.960 0.003 0.000 0.291 61 G C 1.181 176.091 174.900 0.017 0.000 1.323 61 G CA 0.362 45.479 45.100 0.029 0.000 1.055 61 G HN 0.155 nan 8.290 nan 0.000 0.520 62 T N -3.152 111.396 114.554 -0.009 0.000 2.978 62 T HA 0.010 4.362 4.350 0.003 0.000 0.262 62 T C 1.996 176.642 174.700 -0.091 0.000 1.063 62 T CA 1.876 63.957 62.100 -0.031 0.000 1.140 62 T CB -0.148 68.701 68.868 -0.032 0.000 0.886 62 T HN 0.314 nan 8.240 nan 0.000 0.470 63 T N 0.636 115.070 114.554 -0.200 0.000 3.004 63 T HA 0.352 4.704 4.350 0.003 0.000 0.243 63 T C -0.048 174.342 174.700 -0.517 0.000 1.020 63 T CA 0.224 62.036 62.100 -0.480 0.000 1.145 63 T CB -0.135 68.225 68.868 -0.846 0.000 0.876 63 T HN 0.362 nan 8.240 nan 0.000 0.449 64 F N 1.340 121.307 119.950 0.028 0.000 2.444 64 F HA 0.442 4.970 4.527 0.003 0.000 0.342 64 F C 1.281 177.092 175.800 0.018 0.000 1.121 64 F CA -0.960 57.063 58.000 0.037 0.000 0.997 64 F CB 1.977 40.998 39.000 0.035 0.000 1.130 64 F HN -0.027 nan 8.300 nan 0.000 0.454 65 E N 2.293 122.622 120.200 0.215 0.000 2.042 65 E HA 0.012 4.364 4.350 0.003 0.000 0.189 65 E C 0.156 176.808 176.600 0.088 0.000 0.974 65 E CA 0.778 57.247 56.400 0.115 0.000 0.806 65 E CB 0.446 30.195 29.700 0.081 0.000 0.769 65 E HN 0.422 nan 8.360 nan 0.000 0.451 66 K N -0.481 119.995 120.400 0.128 0.000 2.513 66 K HA 0.488 4.810 4.320 0.003 0.000 0.251 66 K C -1.561 175.122 176.600 0.138 0.000 0.939 66 K CA -0.371 55.977 56.287 0.101 0.000 0.793 66 K CB 2.048 34.587 32.500 0.065 0.000 1.241 66 K HN 0.189 nan 8.250 nan 0.000 0.431 67 G N 1.162 110.007 108.800 0.075 0.000 2.753 67 G HA2 0.593 4.555 3.960 0.003 0.000 0.297 67 G HA3 0.593 4.555 3.960 0.003 0.000 0.297 67 G C -1.226 173.784 174.900 0.183 0.000 1.430 67 G CA -0.713 44.429 45.100 0.071 0.000 1.040 67 G HN 0.593 nan 8.290 nan 0.000 0.530 68 G N -0.515 108.389 108.800 0.173 0.000 2.495 68 G HA2 0.591 4.553 3.960 0.003 0.000 0.318 68 G HA3 0.591 4.553 3.960 0.003 0.000 0.318 68 G C -0.964 174.003 174.900 0.112 0.000 1.257 68 G CA -0.625 44.604 45.100 0.215 0.000 0.962 68 G HN 0.978 nan 8.290 nan 0.000 0.483 69 V N 2.964 122.900 119.914 0.037 0.000 2.284 69 V HA 0.302 4.423 4.120 0.003 0.000 0.274 69 V C -0.734 175.341 176.094 -0.033 0.000 1.023 69 V CA -1.300 60.945 62.300 -0.091 0.000 0.808 69 V CB 0.627 32.271 31.823 -0.299 0.000 1.035 69 V HN 0.597 nan 8.190 nan 0.000 0.445 70 N N 3.198 121.912 118.700 0.023 0.000 2.419 70 N HA 0.571 5.313 4.740 0.003 0.000 0.277 70 N C -0.640 174.911 175.510 0.070 0.000 1.006 70 N CA -0.235 52.863 53.050 0.080 0.000 0.923 70 N CB 2.383 40.941 38.487 0.119 0.000 1.140 70 N HN 0.369 nan 8.380 nan 0.000 0.488 71 V N 0.939 120.897 119.914 0.073 0.000 2.513 71 V HA 0.572 4.694 4.120 0.003 0.000 0.299 71 V C -0.273 175.851 176.094 0.049 0.000 1.035 71 V CA -0.479 61.847 62.300 0.042 0.000 0.889 71 V CB 1.804 33.624 31.823 -0.004 0.000 0.988 71 V HN 0.690 nan 8.190 nan 0.000 0.440 72 S N 3.922 119.629 115.700 0.012 0.000 2.750 72 S HA 0.611 5.083 4.470 0.003 0.000 0.276 72 S C -1.308 173.217 174.600 -0.126 0.000 1.165 72 S CA -0.416 57.780 58.200 -0.006 0.000 1.047 72 S CB 1.299 64.574 63.200 0.126 0.000 1.056 72 S HN 0.449 nan 8.310 nan 0.000 0.481 73 V N 5.580 125.364 119.914 -0.216 0.000 2.350 73 V HA 0.664 4.786 4.120 0.003 0.000 0.285 73 V C -0.388 175.499 176.094 -0.345 0.000 1.014 73 V CA -0.528 61.620 62.300 -0.254 0.000 0.831 73 V CB 1.311 33.066 31.823 -0.114 0.000 1.000 73 V HN 0.651 nan 8.190 nan 0.000 0.433 74 V N 6.422 126.050 119.914 -0.476 0.000 2.841 74 V HA 0.808 4.930 4.120 0.003 0.000 0.310 74 V C -1.415 174.252 176.094 -0.713 0.000 1.090 74 V CA -0.545 61.417 62.300 -0.562 0.000 0.930 74 V CB 2.348 34.055 31.823 -0.194 0.000 1.014 74 V HN 0.904 nan 8.190 nan 0.000 0.425 75 Y N 2.015 121.988 120.300 -0.544 0.000 2.604 75 Y HA 0.928 5.480 4.550 0.003 0.000 0.331 75 Y C -0.124 175.478 175.900 -0.497 0.000 1.158 75 Y CA -0.312 57.380 58.100 -0.680 0.000 1.056 75 Y CB 1.204 39.556 38.460 -0.180 0.000 1.330 75 Y HN 1.178 nan 8.280 nan 0.000 0.457 76 G N 0.651 109.289 108.800 -0.269 0.000 2.291 76 G HA2 0.114 4.076 3.960 0.003 0.000 0.249 76 G HA3 0.114 4.076 3.960 0.003 0.000 0.249 76 G C -1.713 173.345 174.900 0.263 0.000 1.340 76 G CA -1.198 43.936 45.100 0.056 0.000 1.017 76 G HN 0.791 nan 8.290 nan 0.000 0.470 77 Q N -0.128 119.820 119.800 0.246 0.000 2.262 77 Q HA 0.266 4.608 4.340 0.003 0.000 0.298 77 Q C -0.066 176.179 176.000 0.409 0.000 1.083 77 Q CA 0.101 56.071 55.803 0.279 0.000 0.962 77 Q CB 0.894 29.733 28.738 0.168 0.000 1.104 77 Q HN 0.525 nan 8.270 nan 0.000 0.376 78 L N 3.195 124.650 121.223 0.386 0.000 2.261 78 L HA 0.200 4.542 4.340 0.003 0.000 0.289 78 L C -0.151 176.778 176.870 0.098 0.000 1.059 78 L CA 0.285 55.255 54.840 0.216 0.000 0.816 78 L CB 1.130 43.324 42.059 0.225 0.000 1.191 78 L HN 0.570 nan 8.230 nan 0.000 0.431 79 S N 6.634 122.349 115.700 0.025 0.000 2.564 79 S HA 0.326 4.798 4.470 0.003 0.000 0.278 79 S C -1.298 173.296 174.600 -0.010 0.000 1.333 79 S CA -0.799 57.403 58.200 0.004 0.000 1.048 79 S CB 0.726 63.906 63.200 -0.032 0.000 0.900 79 S HN 0.662 nan 8.310 nan 0.000 0.505 80 P HA -0.190 nan 4.420 nan 0.000 0.217 80 P C 1.297 178.578 177.300 -0.032 0.000 1.158 80 P CA 2.224 65.319 63.100 -0.008 0.000 0.887 80 P CB -0.284 31.413 31.700 -0.005 0.000 0.792 81 A N -0.204 122.590 122.820 -0.043 0.000 2.014 81 A HA 0.081 4.403 4.320 0.003 0.000 0.218 81 A C 2.298 179.840 177.584 -0.069 0.000 1.163 81 A CA 1.552 53.555 52.037 -0.057 0.000 0.652 81 A CB -1.297 17.669 19.000 -0.058 0.000 0.808 81 A HN 0.222 nan 8.150 nan 0.000 0.449 82 A N -0.689 122.082 122.820 -0.082 0.000 2.209 82 A HA 0.227 4.549 4.320 0.003 0.000 0.212 82 A C 1.924 179.545 177.584 0.061 0.000 1.158 82 A CA 1.286 53.276 52.037 -0.077 0.000 0.742 82 A CB -0.415 18.423 19.000 -0.271 0.000 0.790 82 A HN 0.290 nan 8.150 nan 0.000 0.472 83 V N 0.207 120.093 119.914 -0.046 0.000 2.374 83 V HA -0.155 3.967 4.120 0.003 0.000 0.241 83 V C 2.906 178.810 176.094 -0.317 0.000 1.034 83 V CA 2.018 64.254 62.300 -0.108 0.000 1.037 83 V CB -0.573 31.191 31.823 -0.099 0.000 0.682 83 V HN 0.772 nan 8.190 nan 0.000 0.463 84 S N 1.492 116.903 115.700 -0.481 0.000 2.420 84 S HA -0.161 4.311 4.470 0.003 0.000 0.237 84 S C 1.722 176.115 174.600 -0.344 0.000 1.023 84 S CA 1.522 59.233 58.200 -0.816 0.000 0.991 84 S CB -0.452 62.506 63.200 -0.404 0.000 0.792 84 S HN 0.593 nan 8.310 nan 0.000 0.488 85 A N 0.251 122.993 122.820 -0.131 0.000 2.308 85 A HA 0.526 4.848 4.320 0.003 0.000 0.217 85 A C 1.931 179.516 177.584 0.002 0.000 1.216 85 A CA -0.109 51.936 52.037 0.012 0.000 0.864 85 A CB -0.481 18.577 19.000 0.097 0.000 0.902 85 A HN 0.520 nan 8.150 nan 0.000 0.499 86 M N -0.624 118.903 119.600 -0.121 0.000 2.175 86 M HA -0.012 4.470 4.480 0.003 0.000 0.264 86 M C 0.302 176.353 176.300 -0.415 0.000 1.063 86 M CA 1.527 56.557 55.300 -0.451 0.000 1.119 86 M CB 0.031 32.390 32.600 -0.401 0.000 1.377 86 M HN 0.178 nan 8.290 nan 0.000 0.415 87 K N -2.961 117.301 120.400 -0.231 0.000 2.533 87 K HA 0.470 4.791 4.320 0.003 0.000 0.272 87 K C 0.196 176.776 176.600 -0.033 0.000 0.985 87 K CA -0.252 55.898 56.287 -0.228 0.000 0.876 87 K CB 1.549 33.762 32.500 -0.479 0.000 1.452 87 K HN -0.122 nan 8.250 nan 0.000 0.439 88 A N 0.638 123.456 122.820 -0.003 0.000 1.841 88 A HA -0.144 4.178 4.320 0.003 0.000 0.216 88 A C 0.466 178.101 177.584 0.084 0.000 1.199 88 A CA 2.082 54.202 52.037 0.139 0.000 0.621 88 A CB -0.357 18.817 19.000 0.291 0.000 0.835 88 A HN 0.711 nan 8.150 nan 0.000 0.445 89 D N -0.127 120.245 120.400 -0.045 0.000 2.464 89 D HA 0.271 4.913 4.640 0.003 0.000 0.243 89 D C -0.613 175.546 176.300 -0.235 0.000 1.104 89 D CA -0.598 53.305 54.000 -0.162 0.000 0.883 89 D CB 0.129 40.843 40.800 -0.144 0.000 1.050 89 D HN 0.540 nan 8.370 nan 0.000 0.524 90 H N 2.451 121.416 119.070 -0.175 0.000 2.562 90 H HA 0.478 5.036 4.556 0.003 0.000 0.314 90 H C 0.294 175.542 175.328 -0.134 0.000 1.079 90 H CA -0.587 55.345 56.048 -0.193 0.000 1.349 90 H CB 1.745 31.418 29.762 -0.148 0.000 1.432 90 H HN 0.388 nan 8.280 nan 0.000 0.479 91 K N 2.350 122.670 120.400 -0.133 0.000 2.496 91 K HA -0.145 4.177 4.320 0.003 0.000 0.393 91 K C 0.575 177.107 176.600 -0.113 0.000 0.697 91 K CA 0.697 56.902 56.287 -0.138 0.000 1.690 91 K CB -1.049 31.334 32.500 -0.195 0.000 0.954 91 K HN 0.676 nan 8.250 nan 0.000 0.502 92 N N 1.505 120.117 118.700 -0.148 0.000 2.551 92 N HA -0.007 4.735 4.740 0.003 0.000 0.199 92 N C 1.001 176.442 175.510 -0.115 0.000 1.277 92 N CA 0.527 53.490 53.050 -0.144 0.000 0.870 92 N CB 0.103 38.469 38.487 -0.202 0.000 1.028 92 N HN 0.044 nan 8.380 nan 0.000 0.452 93 L N -0.743 120.430 121.223 -0.083 0.000 2.678 93 L HA 0.288 4.630 4.340 0.003 0.000 0.211 93 L C 0.976 177.842 176.870 -0.007 0.000 1.043 93 L CA 0.231 55.046 54.840 -0.041 0.000 0.881 93 L CB -0.125 41.916 42.059 -0.029 0.000 1.361 93 L HN 0.026 nan 8.230 nan 0.000 0.484 94 R N 0.166 120.662 120.500 -0.006 0.000 3.917 94 R HA -0.158 4.184 4.340 0.003 0.000 0.464 94 R C -1.261 175.052 176.300 0.023 0.000 0.241 94 R CA 0.972 57.074 56.100 0.004 0.000 1.459 94 R CB -0.869 29.428 30.300 -0.005 0.000 1.084 94 R HN 0.190 nan 8.270 nan 0.000 0.525 95 L N -0.406 120.830 121.223 0.022 0.000 5.678 95 L HA -0.000 4.341 4.340 0.003 0.000 0.235 95 L C -2.479 174.406 176.870 0.025 0.000 1.214 95 L CA -0.885 53.972 54.840 0.029 0.000 0.723 95 L CB 0.585 42.669 42.059 0.042 0.000 1.435 95 L HN 0.624 nan 8.230 nan 0.000 0.203 96 P HA 0.523 nan 4.420 nan 0.000 0.321 96 P C -1.196 176.118 177.300 0.023 0.000 1.304 96 P CA -0.114 62.998 63.100 0.020 0.000 0.759 96 P CB 0.803 32.512 31.700 0.015 0.000 1.385 97 E N -1.787 118.426 120.200 0.020 0.000 2.351 97 E HA 0.085 4.436 4.350 0.003 0.000 0.253 97 E C -1.640 174.970 176.600 0.018 0.000 1.125 97 E CA -0.529 55.883 56.400 0.021 0.000 0.561 97 E CB -1.896 27.820 29.700 0.026 0.000 1.082 97 E HN 0.038 nan 8.360 nan 0.000 0.418 98 D N 3.792 124.201 120.400 0.014 0.000 2.402 98 D HA 0.131 4.773 4.640 0.003 0.000 0.268 98 D C -1.832 174.475 176.300 0.012 0.000 1.294 98 D CA -0.432 53.575 54.000 0.012 0.000 0.945 98 D CB 0.384 41.190 40.800 0.010 0.000 1.112 98 D HN 0.264 nan 8.370 nan 0.000 0.517 99 P HA 0.116 nan 4.420 nan 0.000 0.274 99 P C -0.319 176.986 177.300 0.008 0.000 1.256 99 P CA -0.725 62.381 63.100 0.010 0.000 0.795 99 P CB 0.565 32.271 31.700 0.011 0.000 1.038 100 K N 0.987 121.392 120.400 0.008 0.000 2.397 100 K HA -0.094 4.228 4.320 0.003 0.000 0.263 100 K C 0.491 177.094 176.600 0.005 0.000 1.143 100 K CA 1.213 57.503 56.287 0.006 0.000 1.207 100 K CB -1.127 31.376 32.500 0.006 0.000 0.804 100 K HN 0.538 nan 8.250 nan 0.000 0.494 101 T N -0.331 114.226 114.554 0.005 0.000 8.770 101 T HA -0.288 4.064 4.350 0.003 0.000 0.401 101 T C 0.835 175.538 174.700 0.004 0.000 1.559 101 T CA 1.441 63.543 62.100 0.004 0.000 2.503 101 T CB -0.959 67.910 68.868 0.003 0.000 2.958 101 T HN 0.848 nan 8.240 nan 0.000 1.276 102 G N -0.434 108.369 108.800 0.005 0.000 2.795 102 G HA2 0.683 4.645 3.960 0.003 0.000 0.267 102 G HA3 0.683 4.645 3.960 0.003 0.000 0.267 102 G C -0.410 174.494 174.900 0.007 0.000 1.362 102 G CA -1.318 43.785 45.100 0.006 0.000 1.048 102 G HN 0.469 nan 8.290 nan 0.000 0.547 103 L N 1.848 123.076 121.223 0.008 0.000 2.456 103 L HA 0.150 4.492 4.340 0.003 0.000 0.277 103 L C -1.289 175.587 176.870 0.011 0.000 1.124 103 L CA -1.295 53.551 54.840 0.009 0.000 0.880 103 L CB 0.845 42.909 42.059 0.008 0.000 1.192 103 L HN 0.331 nan 8.230 nan 0.000 0.463 104 P HA -0.185 nan 4.420 nan 0.000 0.209 104 P C 0.401 177.711 177.300 0.017 0.000 1.167 104 P CA 0.894 64.002 63.100 0.013 0.000 0.941 104 P CB -0.246 31.461 31.700 0.011 0.000 0.787 105 V N -1.051 118.873 119.914 0.016 0.000 2.479 105 V HA 0.027 4.149 4.120 0.003 0.000 0.284 105 V C 0.883 176.992 176.094 0.025 0.000 0.981 105 V CA 0.771 63.083 62.300 0.020 0.000 1.139 105 V CB -1.975 29.860 31.823 0.020 0.000 0.947 105 V HN 0.472 nan 8.190 nan 0.000 0.468 106 T N 2.649 117.221 114.554 0.031 0.000 14.097 106 T HA -0.325 4.027 4.350 0.003 0.000 0.419 106 T C 0.460 175.185 174.700 0.041 0.000 1.441 106 T CA 1.330 63.454 62.100 0.039 0.000 2.334 106 T CB -1.639 67.254 68.868 0.043 0.000 2.762 106 T HN 1.434 nan 8.240 nan 0.000 0.295 107 D N 0.143 120.568 120.400 0.042 0.000 3.903 107 D HA 0.118 4.760 4.640 0.003 0.000 0.188 107 D C 0.315 176.656 176.300 0.067 0.000 1.213 107 D CA 1.264 55.293 54.000 0.048 0.000 1.078 107 D CB -1.586 39.239 40.800 0.042 0.000 0.620 107 D HN 1.281 nan 8.370 nan 0.000 0.724 108 G N -0.307 108.536 108.800 0.072 0.000 2.354 108 G HA2 0.484 4.446 3.960 0.003 0.000 0.266 108 G HA3 0.484 4.446 3.960 0.003 0.000 0.266 108 G C -0.562 174.407 174.900 0.115 0.000 1.242 108 G CA 0.048 45.203 45.100 0.092 0.000 0.923 108 G HN 0.442 nan 8.290 nan 0.000 0.476 109 V N 2.594 122.601 119.914 0.155 0.000 3.216 109 V HA 0.523 4.644 4.120 0.003 0.000 0.302 109 V C -0.795 175.473 176.094 0.290 0.000 1.286 109 V CA -1.073 61.352 62.300 0.208 0.000 1.048 109 V CB 2.779 34.725 31.823 0.204 0.000 1.081 109 V HN 0.744 nan 8.190 nan 0.000 0.442 110 K N 2.523 123.144 120.400 0.370 0.000 2.259 110 K HA 0.679 5.001 4.320 0.003 0.000 0.252 110 K C -1.298 175.729 176.600 0.712 0.000 0.936 110 K CA -0.340 56.214 56.287 0.444 0.000 0.810 110 K CB 2.498 35.145 32.500 0.245 0.000 1.143 110 K HN 0.588 nan 8.250 nan 0.000 0.427 111 F N 0.232 120.477 119.950 0.493 0.000 2.620 111 F HA 0.747 5.276 4.527 0.003 0.000 0.320 111 F C -1.392 174.812 175.800 0.674 0.000 1.069 111 F CA -1.338 57.026 58.000 0.607 0.000 0.953 111 F CB 1.284 40.585 39.000 0.502 0.000 1.322 111 F HN 0.419 nan 8.300 nan 0.000 0.479 112 F N 1.868 122.042 119.950 0.374 0.000 2.569 112 F HA 0.839 5.367 4.527 0.003 0.000 0.312 112 F C -1.539 174.324 175.800 0.105 0.000 1.109 112 F CA -0.928 57.152 58.000 0.134 0.000 0.919 112 F CB 1.935 41.159 39.000 0.375 0.000 1.211 112 F HN 0.941 nan 8.300 nan 0.000 0.446 113 A N 4.407 126.845 122.820 -0.636 0.000 2.375 113 A HA 0.688 5.010 4.320 0.003 0.000 0.295 113 A C -1.230 175.831 177.584 -0.872 0.000 1.066 113 A CA -0.396 51.137 52.037 -0.839 0.000 0.722 113 A CB 0.429 18.912 19.000 -0.862 0.000 1.206 113 A HN 1.367 nan 8.150 nan 0.000 0.435 114 C N 1.020 119.969 119.300 -0.586 0.000 2.507 114 C HA 1.054 5.516 4.460 0.003 0.000 0.319 114 C C 0.275 175.187 174.990 -0.130 0.000 1.208 114 C CA 0.203 59.036 59.018 -0.309 0.000 1.619 114 C CB 0.782 28.442 27.740 -0.133 0.000 2.230 114 C HN 1.910 nan 8.230 nan 0.000 0.492 115 G N 2.201 110.960 108.800 -0.068 0.000 2.667 115 G HA2 0.570 4.532 3.960 0.003 0.000 0.294 115 G HA3 0.570 4.532 3.960 0.003 0.000 0.294 115 G C -2.232 172.699 174.900 0.053 0.000 1.467 115 G CA -0.680 44.423 45.100 0.005 0.000 0.852 115 G HN 1.301 nan 8.290 nan 0.000 0.521 116 L N 1.082 122.370 121.223 0.109 0.000 2.296 116 L HA 0.831 5.173 4.340 0.003 0.000 0.286 116 L C -0.140 176.743 176.870 0.022 0.000 1.023 116 L CA -0.588 54.313 54.840 0.102 0.000 0.812 116 L CB 1.847 44.045 42.059 0.231 0.000 1.223 116 L HN 0.517 nan 8.230 nan 0.000 0.421 117 S N 6.042 121.752 115.700 0.017 0.000 2.482 117 S HA 0.714 5.186 4.470 0.003 0.000 0.303 117 S C -0.780 173.801 174.600 -0.031 0.000 1.091 117 S CA -0.682 57.513 58.200 -0.008 0.000 1.057 117 S CB 1.216 64.463 63.200 0.078 0.000 1.031 117 S HN 0.732 nan 8.310 nan 0.000 0.485 118 M N 4.833 124.370 119.600 -0.106 0.000 2.446 118 M HA 0.695 5.177 4.480 0.003 0.000 0.294 118 M C -2.200 174.067 176.300 -0.055 0.000 1.158 118 M CA -0.543 54.684 55.300 -0.123 0.000 0.899 118 M CB 1.782 34.220 32.600 -0.270 0.000 1.687 118 M HN 0.432 nan 8.290 nan 0.000 0.455 119 V N 5.424 125.316 119.914 -0.037 0.000 2.711 119 V HA 0.551 4.673 4.120 0.003 0.000 0.304 119 V C -1.056 174.912 176.094 -0.210 0.000 1.097 119 V CA -0.775 61.469 62.300 -0.093 0.000 0.906 119 V CB 2.026 33.852 31.823 0.005 0.000 1.015 119 V HN 0.695 nan 8.190 nan 0.000 0.427 120 I N 3.940 124.312 120.570 -0.330 0.000 2.436 120 I HA 0.523 4.695 4.170 0.003 0.000 0.289 120 I C -0.692 175.254 176.117 -0.284 0.000 1.010 120 I CA -0.413 60.748 61.300 -0.232 0.000 1.098 120 I CB 1.911 39.829 38.000 -0.136 0.000 1.266 120 I HN 0.646 nan 8.210 nan 0.000 0.434 121 H N 5.595 124.716 119.070 0.085 0.000 2.786 121 H HA 0.356 4.914 4.556 0.003 0.000 0.284 121 H C -2.487 172.946 175.328 0.175 0.000 1.104 121 H CA -1.758 54.321 56.048 0.052 0.000 1.339 121 H CB 1.543 31.265 29.762 -0.067 0.000 1.427 121 H HN 0.188 nan 8.280 nan 0.000 0.497 122 P HA -0.078 nan 4.420 nan 0.000 0.269 122 P C 1.330 178.692 177.300 0.103 0.000 1.217 122 P CA -0.132 63.124 63.100 0.259 0.000 0.783 122 P CB 1.483 33.291 31.700 0.181 0.000 0.898 123 V N 0.252 120.192 119.914 0.044 0.000 2.307 123 V HA -0.148 3.974 4.120 0.003 0.000 0.245 123 V C 1.227 177.268 176.094 -0.089 0.000 1.045 123 V CA 1.513 63.818 62.300 0.008 0.000 1.024 123 V CB -0.900 30.944 31.823 0.035 0.000 0.651 123 V HN 0.660 nan 8.190 nan 0.000 0.449 124 N N 1.008 119.669 118.700 -0.066 0.000 2.452 124 N HA 0.047 4.789 4.740 0.003 0.000 0.266 124 N C -1.807 173.589 175.510 -0.191 0.000 1.175 124 N CA -1.284 51.681 53.050 -0.142 0.000 0.945 124 N CB 1.824 40.364 38.487 0.088 0.000 1.063 124 N HN 0.055 nan 8.380 nan 0.000 0.472 125 P HA -0.146 nan 4.420 nan 0.000 0.218 125 P C 0.601 177.848 177.300 -0.089 0.000 1.146 125 P CA 1.398 64.344 63.100 -0.256 0.000 0.820 125 P CB 0.103 31.592 31.700 -0.352 0.000 0.778 126 H N -1.553 117.617 119.070 0.167 0.000 2.535 126 H HA 0.297 4.855 4.556 0.003 0.000 0.273 126 H C 0.777 176.237 175.328 0.220 0.000 0.983 126 H CA 0.330 56.555 56.048 0.294 0.000 1.238 126 H CB -0.080 29.811 29.762 0.215 0.000 1.412 126 H HN 0.046 nan 8.280 nan 0.000 0.562 127 A N 4.141 127.071 122.820 0.184 0.000 2.310 127 A HA 0.287 4.608 4.320 0.003 0.000 0.300 127 A C -2.145 175.511 177.584 0.120 0.000 1.269 127 A CA -1.365 50.733 52.037 0.101 0.000 0.909 127 A CB 0.282 19.295 19.000 0.021 0.000 1.144 127 A HN 0.010 nan 8.150 nan 0.000 0.540 128 P HA 0.167 nan 4.420 nan 0.000 0.277 128 P C 0.050 177.478 177.300 0.214 0.000 1.240 128 P CA -0.003 63.184 63.100 0.146 0.000 0.798 128 P CB 0.780 32.553 31.700 0.123 0.000 0.979 129 T N 1.411 116.012 114.554 0.078 0.000 2.918 129 T HA 0.304 4.656 4.350 0.003 0.000 0.302 129 T C 0.177 174.846 174.700 -0.052 0.000 1.045 129 T CA 0.702 62.794 62.100 -0.013 0.000 1.114 129 T CB 0.018 68.785 68.868 -0.169 0.000 0.965 129 T HN 0.430 nan 8.240 nan 0.000 0.540 130 T N 2.389 116.844 114.554 -0.165 0.000 2.909 130 T HA 0.405 4.757 4.350 0.003 0.000 0.299 130 T C -1.652 172.955 174.700 -0.155 0.000 1.073 130 T CA -0.767 61.197 62.100 -0.226 0.000 0.999 130 T CB 1.004 69.583 68.868 -0.481 0.000 1.098 130 T HN 0.697 nan 8.240 nan 0.000 0.477 131 H N 4.227 123.182 119.070 -0.191 0.000 2.637 131 H HA 0.751 5.309 4.556 0.003 0.000 0.363 131 H C -1.871 173.343 175.328 -0.190 0.000 1.131 131 H CA -0.717 55.230 56.048 -0.169 0.000 1.183 131 H CB 1.804 31.493 29.762 -0.121 0.000 1.637 131 H HN 0.614 nan 8.280 nan 0.000 0.531 132 L N 4.881 125.504 121.223 -1.001 0.000 2.472 132 L HA 0.431 4.773 4.340 0.003 0.000 0.260 132 L C -1.784 174.523 176.870 -0.938 0.000 0.963 132 L CA -0.615 53.663 54.840 -0.936 0.000 0.829 132 L CB 2.086 43.699 42.059 -0.742 0.000 1.348 132 L HN 0.692 nan 8.230 nan 0.000 0.408 133 N N 3.214 121.334 118.700 -0.967 0.000 2.455 133 N HA 0.363 5.105 4.740 0.003 0.000 0.285 133 N C -2.241 172.626 175.510 -1.072 0.000 1.080 133 N CA -0.256 52.373 53.050 -0.702 0.000 0.932 133 N CB 1.715 39.963 38.487 -0.397 0.000 1.610 133 N HN 0.565 nan 8.380 nan 0.000 0.493 134 Y N 2.177 122.315 120.300 -0.269 0.000 2.406 134 Y HA 0.504 5.056 4.550 0.003 0.000 0.340 134 Y C 0.266 176.169 175.900 0.005 0.000 0.975 134 Y CA -0.885 57.112 58.100 -0.172 0.000 1.056 134 Y CB 1.758 40.045 38.460 -0.287 0.000 1.210 134 Y HN 0.415 nan 8.280 nan 0.000 0.448 135 R N 1.423 122.035 120.500 0.185 0.000 2.739 135 R HA 0.583 4.925 4.340 0.003 0.000 0.271 135 R C -2.352 174.019 176.300 0.117 0.000 1.010 135 R CA -1.145 55.017 56.100 0.103 0.000 0.897 135 R CB 2.172 32.434 30.300 -0.064 0.000 1.236 135 R HN 0.665 nan 8.270 nan 0.000 0.466 136 Y N 1.437 121.601 120.300 -0.228 0.000 2.393 136 Y HA 0.602 5.154 4.550 0.003 0.000 0.341 136 Y C -1.689 173.919 175.900 -0.486 0.000 0.988 136 Y CA -1.076 56.726 58.100 -0.496 0.000 1.078 136 Y CB 1.753 39.865 38.460 -0.580 0.000 1.203 136 Y HN 0.596 nan 8.280 nan 0.000 0.453 137 F N 4.229 123.432 119.950 -1.244 0.000 2.520 137 F HA 0.464 4.994 4.527 0.004 0.000 0.322 137 F C -0.437 174.611 175.800 -1.252 0.000 1.103 137 F CA -0.582 56.688 58.000 -1.217 0.000 0.926 137 F CB 1.916 39.667 39.000 -2.081 0.000 1.154 137 F HN 0.534 nan 8.300 nan 0.000 0.453 138 E N 1.347 121.418 120.200 -0.215 0.000 2.340 138 E HA 0.579 4.931 4.350 0.003 0.000 0.273 138 E C -1.504 175.127 176.600 0.051 0.000 0.891 138 E CA -0.712 55.592 56.400 -0.159 0.000 0.757 138 E CB 2.183 31.816 29.700 -0.112 0.000 1.231 138 E HN 0.607 nan 8.360 nan 0.000 0.439 139 T N -0.480 113.966 114.554 -0.180 0.000 2.900 139 T HA 0.533 4.885 4.350 0.003 0.000 0.295 139 T C -0.913 173.534 174.700 -0.421 0.000 1.044 139 T CA -0.847 61.248 62.100 -0.009 0.000 0.995 139 T CB 0.775 69.775 68.868 0.219 0.000 1.072 139 T HN 0.350 nan 8.240 nan 0.000 0.473 140 W N 1.521 122.944 121.300 0.206 0.000 2.570 140 W HA 0.392 5.054 4.660 0.003 0.000 0.337 140 W C 0.090 176.689 176.519 0.132 0.000 1.067 140 W CA -0.759 56.676 57.345 0.150 0.000 1.229 140 W CB 1.464 30.999 29.460 0.126 0.000 1.355 140 W HN 0.763 nan 8.180 nan 0.000 0.555 141 N N 0.794 119.653 118.700 0.265 0.000 2.415 141 N HA -0.077 4.665 4.740 0.003 0.000 0.248 141 N C 1.184 176.817 175.510 0.204 0.000 1.271 141 N CA 0.002 53.164 53.050 0.187 0.000 0.913 141 N CB 0.753 39.321 38.487 0.135 0.000 1.129 141 N HN 0.427 nan 8.380 nan 0.000 0.444 142 Q N 0.658 120.547 119.800 0.148 0.000 2.217 142 Q HA -0.267 4.075 4.340 0.003 0.000 0.209 142 Q C 0.755 176.821 176.000 0.110 0.000 0.988 142 Q CA 1.848 57.725 55.803 0.124 0.000 0.878 142 Q CB -0.006 28.788 28.738 0.092 0.000 0.909 142 Q HN 0.743 nan 8.270 nan 0.000 0.424 143 D N -2.393 118.072 120.400 0.108 0.000 2.355 143 D HA 0.002 4.644 4.640 0.003 0.000 0.218 143 D C 1.152 177.515 176.300 0.105 0.000 1.004 143 D CA 1.025 55.080 54.000 0.092 0.000 0.880 143 D CB 0.145 40.993 40.800 0.080 0.000 0.911 143 D HN 0.433 nan 8.370 nan 0.000 0.528 144 G N 0.213 109.105 108.800 0.154 0.000 2.179 144 G HA2 -0.241 3.721 3.960 0.003 0.000 0.220 144 G HA3 -0.241 3.721 3.960 0.003 0.000 0.220 144 G C 0.475 175.546 174.900 0.286 0.000 0.990 144 G CA 0.351 45.550 45.100 0.166 0.000 0.646 144 G HN 0.731 nan 8.290 nan 0.000 0.517 145 T N -0.386 114.330 114.554 0.272 0.000 2.899 145 T HA 0.617 4.969 4.350 0.003 0.000 0.284 145 T C -2.614 172.278 174.700 0.321 0.000 1.004 145 T CA -1.639 60.627 62.100 0.276 0.000 1.043 145 T CB 2.043 71.003 68.868 0.153 0.000 1.013 145 T HN 0.044 nan 8.240 nan 0.000 0.518 146 P HA 0.169 nan 4.420 nan 0.000 0.267 146 P C 0.041 177.286 177.300 -0.091 0.000 1.205 146 P CA 0.023 63.072 63.100 -0.084 0.000 0.765 146 P CB 0.779 32.496 31.700 0.028 0.000 0.828 147 Q N 3.347 123.022 119.800 -0.209 0.000 2.304 147 Q HA 0.204 4.546 4.340 0.003 0.000 0.199 147 Q C -0.077 175.858 176.000 -0.107 0.000 0.997 147 Q CA 1.507 57.252 55.803 -0.097 0.000 0.846 147 Q CB -0.145 28.566 28.738 -0.044 0.000 1.004 147 Q HN 0.426 nan 8.270 nan 0.000 0.555 148 T N 0.276 114.765 114.554 -0.109 0.000 2.883 148 T HA 0.629 4.981 4.350 0.003 0.000 0.296 148 T C -1.099 173.610 174.700 0.015 0.000 1.117 148 T CA -0.775 61.277 62.100 -0.081 0.000 1.006 148 T CB 1.313 70.172 68.868 -0.015 0.000 1.191 148 T HN 0.558 nan 8.240 nan 0.000 0.508 149 W N 0.253 121.558 121.300 0.009 0.000 2.962 149 W HA 0.768 5.430 4.660 0.003 0.000 0.341 149 W C -2.298 174.306 176.519 0.141 0.000 1.155 149 W CA -1.609 55.628 57.345 -0.181 0.000 1.165 149 W CB 0.889 30.198 29.460 -0.252 0.000 1.435 149 W HN 0.982 nan 8.180 nan 0.000 0.546 150 W N 0.665 121.980 121.300 0.024 0.000 3.005 150 W HA 0.736 5.398 4.660 0.004 0.000 0.343 150 W C -2.621 174.034 176.519 0.228 0.000 1.243 150 W CA -1.499 55.962 57.345 0.193 0.000 1.186 150 W CB 0.600 30.067 29.460 0.011 0.000 1.453 150 W HN 0.183 nan 8.180 nan 0.000 0.575 151 F N 1.637 121.943 119.950 0.595 0.000 2.492 151 F HA 0.850 5.378 4.527 0.003 0.000 0.327 151 F C 0.779 176.908 175.800 0.549 0.000 1.079 151 F CA -0.623 57.685 58.000 0.513 0.000 0.967 151 F CB 2.374 41.774 39.000 0.666 0.000 1.169 151 F HN 0.687 nan 8.300 nan 0.000 0.472 152 G N -0.084 108.936 108.800 0.366 0.000 2.612 152 G HA2 0.701 4.663 3.960 0.003 0.000 0.298 152 G HA3 0.701 4.663 3.960 0.003 0.000 0.298 152 G C -0.877 173.568 174.900 -0.759 0.000 1.336 152 G CA -0.454 44.484 45.100 -0.269 0.000 0.953 152 G HN 1.033 nan 8.290 nan 0.000 0.482 153 G N -1.484 106.229 108.800 -1.810 0.000 2.335 153 G HA2 0.844 4.806 3.960 0.003 0.000 0.291 153 G HA3 0.844 4.806 3.960 0.003 0.000 0.291 153 G C -0.041 173.978 174.900 -1.468 0.000 1.261 153 G CA 0.838 45.056 45.100 -1.470 0.000 0.871 153 G HN 2.462 nan 8.290 nan 0.000 0.491 154 G N -1.747 106.275 108.800 -1.296 0.000 2.331 154 G HA2 0.625 4.586 3.960 0.003 0.000 0.479 154 G HA3 0.625 4.586 3.960 0.003 0.000 0.479 154 G C -0.442 174.145 174.900 -0.521 0.000 1.262 154 G CA 0.967 45.732 45.100 -0.558 0.000 1.029 154 G HN 2.626 nan 8.290 nan 0.000 0.487 155 A N -0.052 122.652 122.820 -0.193 0.000 2.594 155 A HA 0.863 5.185 4.320 0.003 0.000 0.295 155 A C -1.066 176.567 177.584 0.081 0.000 1.071 155 A CA 0.494 52.463 52.037 -0.114 0.000 0.685 155 A CB 1.770 20.754 19.000 -0.027 0.000 1.285 155 A HN 1.817 nan 8.150 nan 0.000 0.405 156 D N 0.045 120.528 120.400 0.137 0.000 2.596 156 D HA 0.638 5.279 4.640 0.003 0.000 0.262 156 D C -1.720 174.333 176.300 -0.412 0.000 1.210 156 D CA -0.436 53.531 54.000 -0.055 0.000 0.873 156 D CB 1.668 42.340 40.800 -0.213 0.000 1.408 156 D HN 0.477 nan 8.370 nan 0.000 0.441 157 L N -0.536 120.348 121.223 -0.564 0.000 2.401 157 L HA 0.552 4.894 4.340 0.003 0.000 0.266 157 L C -0.863 175.813 176.870 -0.324 0.000 0.991 157 L CA 0.009 54.479 54.840 -0.616 0.000 0.818 157 L CB 2.348 43.844 42.059 -0.939 0.000 1.321 157 L HN 0.624 nan 8.230 nan 0.000 0.413 158 T N 4.637 119.068 114.554 -0.206 0.000 3.296 158 T HA 0.361 4.713 4.350 0.003 0.000 0.333 158 T C -2.776 171.878 174.700 -0.076 0.000 1.280 158 T CA -0.669 61.359 62.100 -0.119 0.000 1.558 158 T CB 0.882 69.723 68.868 -0.044 0.000 0.929 158 T HN 0.348 nan 8.240 nan 0.000 0.596 159 P HA 0.416 nan 4.420 nan 0.000 0.281 159 P C 0.321 177.590 177.300 -0.052 0.000 1.249 159 P CA -0.362 62.733 63.100 -0.009 0.000 0.810 159 P CB 1.601 33.311 31.700 0.016 0.000 1.008 160 S N 0.315 115.980 115.700 -0.057 0.000 2.441 160 S HA 0.095 4.567 4.470 0.003 0.000 0.224 160 S C 0.091 174.552 174.600 -0.232 0.000 1.043 160 S CA 0.717 58.812 58.200 -0.174 0.000 0.948 160 S CB -0.386 62.655 63.200 -0.264 0.000 0.810 160 S HN 0.478 nan 8.310 nan 0.000 0.504 161 Y N 1.282 121.658 120.300 0.126 0.000 2.334 161 Y HA 0.523 5.075 4.550 0.003 0.000 0.336 161 Y C -0.378 175.340 175.900 -0.304 0.000 0.960 161 Y CA -1.125 56.955 58.100 -0.033 0.000 1.164 161 Y CB 0.815 39.329 38.460 0.089 0.000 1.155 161 Y HN 0.026 nan 8.280 nan 0.000 0.478 162 L N 5.258 126.345 121.223 -0.226 0.000 2.367 162 L HA 0.266 4.608 4.340 0.003 0.000 0.275 162 L C -1.503 175.032 176.870 -0.558 0.000 1.129 162 L CA -0.294 54.420 54.840 -0.209 0.000 0.839 162 L CB -0.310 41.745 42.059 -0.006 0.000 1.133 162 L HN 0.482 nan 8.230 nan 0.000 0.453 163 Y N 3.785 124.215 120.300 0.216 0.000 2.322 163 Y HA 0.211 4.763 4.550 0.003 0.000 0.324 163 Y C 0.894 176.942 175.900 0.246 0.000 1.027 163 Y CA -0.590 57.627 58.100 0.195 0.000 1.179 163 Y CB 1.433 39.983 38.460 0.150 0.000 1.136 163 Y HN 0.690 nan 8.280 nan 0.000 0.449 164 E N 2.269 122.708 120.200 0.398 0.000 2.209 164 E HA -0.225 4.127 4.350 0.003 0.000 0.196 164 E C 1.205 178.068 176.600 0.437 0.000 0.993 164 E CA 1.812 58.502 56.400 0.484 0.000 0.819 164 E CB 0.406 30.265 29.700 0.265 0.000 0.745 164 E HN 0.935 nan 8.360 nan 0.000 0.477 165 E N -0.032 120.356 120.200 0.313 0.000 2.208 165 E HA -0.162 4.190 4.350 0.003 0.000 0.193 165 E C 1.280 178.023 176.600 0.238 0.000 0.988 165 E CA 0.997 57.541 56.400 0.240 0.000 0.828 165 E CB 0.011 29.811 29.700 0.167 0.000 0.763 165 E HN 0.154 nan 8.360 nan 0.000 0.478 166 D N 1.232 121.780 120.400 0.247 0.000 2.123 166 D HA -0.049 4.593 4.640 0.003 0.000 0.200 166 D C 2.108 178.511 176.300 0.171 0.000 0.976 166 D CA 1.465 55.585 54.000 0.200 0.000 0.831 166 D CB -0.566 40.350 40.800 0.193 0.000 0.974 166 D HN 0.339 nan 8.370 nan 0.000 0.469 167 G N 0.565 109.400 108.800 0.058 0.000 2.402 167 G HA2 -0.272 3.690 3.960 0.003 0.000 0.216 167 G HA3 -0.272 3.690 3.960 0.003 0.000 0.216 167 G C 1.540 176.571 174.900 0.218 0.000 1.162 167 G CA 0.496 45.411 45.100 -0.308 0.000 0.777 167 G HN 0.270 nan 8.290 nan 0.000 0.539 168 Q N -0.641 119.433 119.800 0.457 0.000 2.050 168 Q HA -0.041 4.301 4.340 0.003 0.000 0.202 168 Q C 2.493 178.689 176.000 0.327 0.000 0.980 168 Q CA 1.082 57.134 55.803 0.415 0.000 0.840 168 Q CB -0.290 28.647 28.738 0.332 0.000 0.898 168 Q HN 0.404 nan 8.270 nan 0.000 0.424 169 L N 0.089 121.483 121.223 0.286 0.000 2.012 169 L HA -0.173 4.168 4.340 0.003 0.000 0.210 169 L C 2.038 179.089 176.870 0.301 0.000 1.073 169 L CA 1.725 56.712 54.840 0.244 0.000 0.748 169 L CB -0.653 41.531 42.059 0.207 0.000 0.891 169 L HN 0.152 nan 8.230 nan 0.000 0.431 170 F N -0.485 119.610 119.950 0.242 0.000 2.084 170 F HA -0.212 4.316 4.527 0.003 0.000 0.296 170 F C 2.632 178.667 175.800 0.392 0.000 1.111 170 F CA 1.960 60.139 58.000 0.297 0.000 1.224 170 F CB -0.454 38.667 39.000 0.201 0.000 0.991 170 F HN 0.240 nan 8.300 nan 0.000 0.471 171 H N -0.976 118.332 119.070 0.398 0.000 2.321 171 H HA -0.193 4.365 4.556 0.003 0.000 0.300 171 H C 2.178 177.657 175.328 0.253 0.000 1.087 171 H CA 1.612 57.903 56.048 0.405 0.000 1.319 171 H CB -0.344 29.715 29.762 0.496 0.000 1.379 171 H HN 0.258 nan 8.280 nan 0.000 0.501 172 Q N 1.284 121.260 119.800 0.294 0.000 2.014 172 Q HA -0.134 4.208 4.340 0.003 0.000 0.207 172 Q C 2.543 178.573 176.000 0.050 0.000 0.993 172 Q CA 1.381 57.247 55.803 0.105 0.000 0.850 172 Q CB -0.633 28.173 28.738 0.114 0.000 0.916 172 Q HN 0.430 nan 8.270 nan 0.000 0.417 173 L N -0.413 120.844 121.223 0.057 0.000 2.127 173 L HA -0.226 4.116 4.340 0.003 0.000 0.211 173 L C 2.457 179.251 176.870 -0.127 0.000 1.089 173 L CA 1.369 56.181 54.840 -0.046 0.000 0.757 173 L CB -0.714 41.293 42.059 -0.086 0.000 0.899 173 L HN 0.449 nan 8.230 nan 0.000 0.434 174 H N -0.281 118.770 119.070 -0.033 0.000 2.403 174 H HA -0.119 4.439 4.556 0.003 0.000 0.298 174 H C 2.196 177.609 175.328 0.141 0.000 1.059 174 H CA 1.102 57.170 56.048 0.032 0.000 1.363 174 H CB 0.252 29.992 29.762 -0.036 0.000 1.410 174 H HN 0.265 nan 8.280 nan 0.000 0.528 175 K N 0.900 121.403 120.400 0.172 0.000 2.063 175 K HA -0.161 4.161 4.320 0.003 0.000 0.208 175 K C 1.462 178.044 176.600 -0.030 0.000 1.048 175 K CA 1.855 58.080 56.287 -0.103 0.000 0.928 175 K CB 0.149 32.201 32.500 -0.747 0.000 0.713 175 K HN 0.115 nan 8.250 nan 0.000 0.442 176 D N 0.358 120.741 120.400 -0.028 0.000 2.123 176 D HA -0.159 4.483 4.640 0.003 0.000 0.196 176 D C 1.796 178.113 176.300 0.028 0.000 0.992 176 D CA 1.453 55.446 54.000 -0.011 0.000 0.833 176 D CB -0.350 40.439 40.800 -0.018 0.000 0.954 176 D HN 0.371 nan 8.370 nan 0.000 0.455 177 A N 0.459 123.300 122.820 0.035 0.000 1.940 177 A HA -0.135 4.187 4.320 0.003 0.000 0.219 177 A C 2.297 179.976 177.584 0.158 0.000 1.176 177 A CA 1.100 53.177 52.037 0.068 0.000 0.631 177 A CB -0.653 18.356 19.000 0.014 0.000 0.814 177 A HN 0.256 nan 8.150 nan 0.000 0.446 178 L N -1.208 120.105 121.223 0.151 0.000 2.375 178 L HA -0.008 4.334 4.340 0.003 0.000 0.215 178 L C 1.640 178.584 176.870 0.122 0.000 1.108 178 L CA 0.396 55.331 54.840 0.158 0.000 0.830 178 L CB -0.412 41.729 42.059 0.136 0.000 0.959 178 L HN 0.207 nan 8.230 nan 0.000 0.457 179 D N 0.942 121.386 120.400 0.075 0.000 2.117 179 D HA -0.157 4.485 4.640 0.003 0.000 0.197 179 D C 2.051 178.351 176.300 0.000 0.000 0.987 179 D CA 0.971 54.986 54.000 0.026 0.000 0.829 179 D CB 0.046 40.844 40.800 -0.004 0.000 0.961 179 D HN 0.173 nan 8.370 nan 0.000 0.460 180 K N -0.161 120.234 120.400 -0.009 0.000 2.097 180 K HA -0.219 4.103 4.320 0.003 0.000 0.214 180 K C 1.934 178.362 176.600 -0.288 0.000 1.052 180 K CA 1.393 57.589 56.287 -0.150 0.000 0.932 180 K CB -0.224 32.174 32.500 -0.169 0.000 0.716 180 K HN 0.482 nan 8.250 nan 0.000 0.455 181 H N -1.576 117.487 119.070 -0.011 0.000 2.439 181 H HA 0.064 4.622 4.556 0.003 0.000 0.299 181 H C 0.070 175.394 175.328 -0.006 0.000 1.033 181 H CA 0.718 56.761 56.048 -0.007 0.000 1.348 181 H CB 0.716 30.473 29.762 -0.008 0.000 1.449 181 H HN 0.170 nan 8.280 nan 0.000 0.544 182 D N 0.006 120.454 120.400 0.081 0.000 2.400 182 D HA -0.052 4.589 4.640 0.003 0.000 0.197 182 D C 1.013 177.315 176.300 0.004 0.000 1.295 182 D CA 0.322 54.339 54.000 0.029 0.000 0.878 182 D CB 0.594 41.415 40.800 0.034 0.000 1.659 182 D HN 0.176 nan 8.370 nan 0.000 0.546 183 T N 1.032 115.590 114.554 0.007 0.000 2.751 183 T HA -0.229 4.123 4.350 0.003 0.000 0.268 183 T C 1.767 176.478 174.700 0.019 0.000 1.045 183 T CA 1.643 63.752 62.100 0.015 0.000 1.142 183 T CB -0.236 68.640 68.868 0.012 0.000 0.851 183 T HN 0.416 nan 8.240 nan 0.000 0.474 184 A N 0.728 123.543 122.820 -0.008 0.000 2.167 184 A HA 0.377 4.699 4.320 0.003 0.000 0.214 184 A C 2.364 179.887 177.584 -0.102 0.000 1.151 184 A CA 0.530 52.555 52.037 -0.019 0.000 0.735 184 A CB -0.627 18.365 19.000 -0.014 0.000 0.802 184 A HN 0.577 nan 8.150 nan 0.000 0.467 185 L N -2.156 118.933 121.223 -0.223 0.000 2.044 185 L HA -0.158 4.184 4.340 0.003 0.000 0.205 185 L C 2.502 178.992 176.870 -0.634 0.000 1.075 185 L CA 1.678 56.116 54.840 -0.671 0.000 0.747 185 L CB -0.728 40.818 42.059 -0.855 0.000 0.903 185 L HN 0.584 nan 8.230 nan 0.000 0.435 186 Y N 2.023 122.144 120.300 -0.299 0.000 2.081 186 Y HA -0.201 4.350 4.550 0.003 0.000 0.280 186 Y C -0.423 175.521 175.900 0.073 0.000 1.163 186 Y CA 1.981 60.053 58.100 -0.046 0.000 1.135 186 Y CB -1.494 36.993 38.460 0.046 0.000 0.970 186 Y HN 0.120 nan 8.280 nan 0.000 0.498 187 P HA -0.164 nan 4.420 nan 0.000 0.220 187 P C 1.192 178.508 177.300 0.026 0.000 1.148 187 P CA 1.784 64.926 63.100 0.070 0.000 0.803 187 P CB -0.210 31.580 31.700 0.150 0.000 0.782 188 R N -0.602 119.907 120.500 0.014 0.000 2.062 188 R HA 0.014 4.356 4.340 0.003 0.000 0.229 188 R C 2.363 178.891 176.300 0.379 0.000 1.128 188 R CA 1.192 57.359 56.100 0.112 0.000 0.960 188 R CB -0.576 29.749 30.300 0.042 0.000 0.855 188 R HN 0.142 nan 8.270 nan 0.000 0.432 189 F N 0.674 120.721 119.950 0.162 0.000 2.407 189 F HA -0.094 4.435 4.527 0.003 0.000 0.299 189 F C 2.548 178.455 175.800 0.178 0.000 1.097 189 F CA 0.049 58.219 58.000 0.282 0.000 1.422 189 F CB 0.062 39.178 39.000 0.194 0.000 1.067 189 F HN 0.061 nan 8.300 nan 0.000 0.539 190 K N 1.834 122.308 120.400 0.124 0.000 2.044 190 K HA -0.158 4.164 4.320 0.003 0.000 0.204 190 K C 1.977 178.680 176.600 0.172 0.000 1.049 190 K CA 1.221 57.496 56.287 -0.021 0.000 0.945 190 K CB -0.346 31.908 32.500 -0.410 0.000 0.724 190 K HN 0.146 nan 8.250 nan 0.000 0.440 191 K N -0.532 119.973 120.400 0.175 0.000 2.057 191 K HA -0.167 4.155 4.320 0.003 0.000 0.207 191 K C 2.060 178.821 176.600 0.268 0.000 1.049 191 K CA 1.096 57.493 56.287 0.184 0.000 0.931 191 K CB -0.287 32.284 32.500 0.119 0.000 0.714 191 K HN 0.175 nan 8.250 nan 0.000 0.440 192 W N 1.541 122.930 121.300 0.149 0.000 2.318 192 W HA -0.288 4.374 4.660 0.004 0.000 0.313 192 W C 2.330 178.921 176.519 0.120 0.000 1.221 192 W CA 0.997 58.449 57.345 0.177 0.000 1.266 192 W CB -1.189 28.454 29.460 0.305 0.000 1.150 192 W HN 0.242 nan 8.180 nan 0.000 0.496 193 C N 0.904 120.450 119.300 0.409 0.000 2.413 193 C HA -0.227 4.234 4.460 0.003 0.000 0.277 193 C C 2.364 177.509 174.990 0.257 0.000 1.265 193 C CA 1.938 61.126 59.018 0.284 0.000 1.752 193 C CB -1.367 26.551 27.740 0.297 0.000 1.998 193 C HN 0.230 nan 8.230 nan 0.000 0.489 194 D N 0.060 120.599 120.400 0.232 0.000 2.178 194 D HA -0.091 4.551 4.640 0.003 0.000 0.202 194 D C 2.179 178.555 176.300 0.126 0.000 0.974 194 D CA 1.213 55.323 54.000 0.184 0.000 0.841 194 D CB -0.411 40.485 40.800 0.161 0.000 0.953 194 D HN 0.681 nan 8.370 nan 0.000 0.478 195 E N -0.858 119.417 120.200 0.124 0.000 2.086 195 E HA -0.107 4.245 4.350 0.003 0.000 0.190 195 E C 1.757 178.382 176.600 0.043 0.000 0.975 195 E CA 0.197 56.638 56.400 0.067 0.000 0.813 195 E CB -0.025 29.742 29.700 0.111 0.000 0.768 195 E HN 0.285 nan 8.360 nan 0.000 0.457 196 Y N 0.043 120.207 120.300 -0.226 0.000 2.263 196 Y HA -0.102 4.450 4.550 0.003 0.000 0.292 196 Y C 1.104 176.697 175.900 -0.512 0.000 1.130 196 Y CA 1.236 59.011 58.100 -0.543 0.000 1.179 196 Y CB 0.037 37.657 38.460 -1.400 0.000 0.998 196 Y HN -0.075 nan 8.280 nan 0.000 0.532 197 F N -0.467 119.324 119.950 -0.264 0.000 2.676 197 F HA 0.053 4.581 4.527 0.003 0.000 0.300 197 F C -0.106 175.475 175.800 -0.364 0.000 1.160 197 F CA -0.388 57.212 58.000 -0.666 0.000 1.401 197 F CB -0.642 37.989 39.000 -0.615 0.000 1.037 197 F HN -0.031 nan 8.300 nan 0.000 0.522 198 Y N 1.760 121.966 120.300 -0.158 0.000 2.402 198 Y HA 0.328 4.880 4.550 0.003 0.000 0.333 198 Y C 0.265 176.012 175.900 -0.256 0.000 1.076 198 Y CA -1.309 56.696 58.100 -0.158 0.000 1.299 198 Y CB 0.299 38.674 38.460 -0.142 0.000 1.197 198 Y HN 0.020 nan 8.280 nan 0.000 0.517 199 I N 7.482 127.673 120.570 -0.632 0.000 2.224 199 I HA 0.011 4.183 4.170 0.003 0.000 0.293 199 I C 1.289 176.799 176.117 -1.011 0.000 1.155 199 I CA -0.016 60.849 61.300 -0.725 0.000 1.297 199 I CB -0.055 37.710 38.000 -0.392 0.000 1.487 199 I HN 0.761 nan 8.210 nan 0.000 0.564 200 T N 2.836 116.764 114.554 -1.043 0.000 2.624 200 T HA -0.293 4.059 4.350 0.003 0.000 0.266 200 T C 1.907 176.423 174.700 -0.306 0.000 1.050 200 T CA 2.417 64.182 62.100 -0.557 0.000 1.163 200 T CB -0.451 68.336 68.868 -0.135 0.000 0.861 200 T HN 0.684 nan 8.240 nan 0.000 0.443 201 H N 0.045 119.083 119.070 -0.053 0.000 2.529 201 H HA 0.157 4.715 4.556 0.003 0.000 0.277 201 H C 1.798 177.107 175.328 -0.033 0.000 0.999 201 H CA 0.593 56.648 56.048 0.012 0.000 1.256 201 H CB -0.079 29.734 29.762 0.085 0.000 1.402 201 H HN 0.196 nan 8.280 nan 0.000 0.566 202 R N 1.059 121.257 120.500 -0.503 0.000 2.312 202 R HA 0.086 4.428 4.340 0.003 0.000 0.205 202 R C 0.319 176.474 176.300 -0.241 0.000 0.904 202 R CA -0.064 55.862 56.100 -0.289 0.000 1.052 202 R CB 0.159 30.268 30.300 -0.318 0.000 1.014 202 R HN 0.324 nan 8.270 nan 0.000 0.503 203 K N 1.626 121.805 120.400 -0.368 0.000 3.150 203 K HA -0.231 4.091 4.320 0.003 0.000 0.267 203 K C -0.580 175.972 176.600 -0.079 0.000 1.028 203 K CA 1.250 57.417 56.287 -0.200 0.000 0.753 203 K CB -1.385 31.129 32.500 0.024 0.000 1.288 203 K HN 0.603 nan 8.250 nan 0.000 0.473 204 E N -1.877 118.124 120.200 -0.332 0.000 2.389 204 E HA 0.230 4.582 4.350 0.003 0.000 0.281 204 E C -0.548 175.982 176.600 -0.115 0.000 1.072 204 E CA -0.795 55.578 56.400 -0.045 0.000 0.845 204 E CB 0.990 30.664 29.700 -0.043 0.000 1.239 204 E HN 0.098 nan 8.360 nan 0.000 0.434 205 T N -0.750 113.845 114.554 0.069 0.000 2.828 205 T HA 0.233 4.585 4.350 0.003 0.000 0.290 205 T C 1.262 175.912 174.700 -0.084 0.000 1.019 205 T CA -0.071 62.035 62.100 0.010 0.000 1.031 205 T CB 1.327 70.245 68.868 0.083 0.000 1.001 205 T HN 0.766 nan 8.240 nan 0.000 0.531 206 R N 0.647 121.044 120.500 -0.172 0.000 2.115 206 R HA 0.214 4.556 4.340 0.003 0.000 0.230 206 R C 1.067 177.295 176.300 -0.121 0.000 1.111 206 R CA 0.895 56.887 56.100 -0.179 0.000 0.976 206 R CB -0.567 29.534 30.300 -0.332 0.000 0.870 206 R HN 0.731 nan 8.270 nan 0.000 0.445 207 G N 1.031 109.754 108.800 -0.129 0.000 3.039 207 G HA2 0.355 4.317 3.960 0.003 0.000 0.202 207 G HA3 0.355 4.317 3.960 0.003 0.000 0.202 207 G C 0.155 175.028 174.900 -0.044 0.000 1.151 207 G CA -0.236 44.804 45.100 -0.101 0.000 0.836 207 G HN 0.217 nan 8.290 nan 0.000 0.598 208 I N -1.407 119.117 120.570 -0.078 0.000 3.974 208 I HA 0.539 4.711 4.170 0.003 0.000 0.334 208 I C 1.049 177.189 176.117 0.038 0.000 1.437 208 I CA 0.395 61.681 61.300 -0.023 0.000 1.113 208 I CB -0.085 37.755 38.000 -0.268 0.000 1.063 208 I HN 1.107 nan 8.210 nan 0.000 0.400 209 G N 1.756 110.546 108.800 -0.015 0.000 2.547 209 G HA2 0.045 4.007 3.960 0.003 0.000 0.271 209 G HA3 0.045 4.007 3.960 0.003 0.000 0.271 209 G C 0.293 175.197 174.900 0.006 0.000 1.209 209 G CA 0.260 45.389 45.100 0.047 0.000 0.959 209 G HN 1.391 nan 8.290 nan 0.000 0.563 210 G N -1.405 107.373 108.800 -0.036 0.000 2.272 210 G HA2 0.521 4.483 3.960 0.003 0.000 0.068 210 G HA3 0.521 4.483 3.960 0.003 0.000 0.068 210 G C -0.364 174.495 174.900 -0.068 0.000 1.073 210 G CA 0.419 45.359 45.100 -0.266 0.000 1.154 210 G HN 2.355 nan 8.290 nan 0.000 0.429 211 I N -2.173 118.411 120.570 0.023 0.000 2.569 211 I HA 0.918 5.089 4.170 0.003 0.000 0.296 211 I C -1.164 175.054 176.117 0.168 0.000 1.028 211 I CA -1.262 60.137 61.300 0.166 0.000 1.082 211 I CB 2.285 40.464 38.000 0.297 0.000 1.264 211 I HN 0.626 nan 8.210 nan 0.000 0.429 212 F N 6.918 126.826 119.950 -0.070 0.000 2.574 212 F HA 0.762 5.290 4.527 0.003 0.000 0.313 212 F C -1.811 173.582 175.800 -0.679 0.000 1.130 212 F CA -0.847 56.893 58.000 -0.434 0.000 0.936 212 F CB 1.865 40.597 39.000 -0.446 0.000 1.219 212 F HN 0.569 nan 8.300 nan 0.000 0.445 213 F N 2.917 121.952 119.950 -1.525 0.000 2.588 213 F HA 0.776 5.305 4.527 0.003 0.000 0.314 213 F C -1.465 173.245 175.800 -1.816 0.000 1.069 213 F CA -0.780 56.128 58.000 -1.820 0.000 0.931 213 F CB 1.480 39.467 39.000 -1.687 0.000 1.260 213 F HN 0.374 nan 8.300 nan 0.000 0.465 214 D N -0.089 119.435 120.400 -1.459 0.000 2.585 214 D HA 0.318 4.960 4.640 0.003 0.000 0.254 214 D C -0.856 175.513 176.300 0.115 0.000 1.067 214 D CA -0.116 53.520 54.000 -0.606 0.000 1.090 214 D CB 1.809 42.251 40.800 -0.596 0.000 1.408 214 D HN 0.716 nan 8.370 nan 0.000 0.554 215 D N -0.458 120.034 120.400 0.154 0.000 2.911 215 D HA -0.280 4.362 4.640 0.003 0.000 0.227 215 D C -0.879 175.583 176.300 0.271 0.000 1.164 215 D CA 0.716 54.688 54.000 -0.047 0.000 0.782 215 D CB -1.907 38.855 40.800 -0.063 0.000 1.094 215 D HN 0.221 nan 8.370 nan 0.000 0.425 216 Y N 1.435 121.989 120.300 0.422 0.000 2.353 216 Y HA 0.424 4.976 4.550 0.003 0.000 0.340 216 Y C 0.148 176.311 175.900 0.439 0.000 0.972 216 Y CA -0.965 57.377 58.100 0.403 0.000 1.157 216 Y CB 0.838 39.564 38.460 0.443 0.000 1.157 216 Y HN -0.007 nan 8.280 nan 0.000 0.495 217 D N 1.557 121.824 120.400 -0.223 0.000 2.712 217 D HA 0.040 4.682 4.640 0.003 0.000 0.300 217 D C 0.394 176.513 176.300 -0.302 0.000 1.521 217 D CA -0.038 53.779 54.000 -0.305 0.000 0.790 217 D CB -0.256 40.086 40.800 -0.762 0.000 1.155 217 D HN 0.640 nan 8.370 nan 0.000 0.456 218 E N 0.041 119.895 120.200 -0.576 0.000 2.274 218 E HA 0.012 4.364 4.350 0.003 0.000 0.194 218 E C 0.645 177.175 176.600 -0.116 0.000 0.996 218 E CA 0.523 56.741 56.400 -0.305 0.000 0.840 218 E CB 0.474 30.018 29.700 -0.261 0.000 0.772 218 E HN 0.135 nan 8.360 nan 0.000 0.491 219 R N 1.312 121.767 120.500 -0.075 0.000 2.943 219 R HA 0.173 4.515 4.340 0.003 0.000 0.246 219 R C -0.499 175.911 176.300 0.184 0.000 1.201 219 R CA -0.727 55.414 56.100 0.068 0.000 1.056 219 R CB 0.323 30.676 30.300 0.088 0.000 1.243 219 R HN 0.031 nan 8.270 nan 0.000 0.498 220 D N 0.439 120.937 120.400 0.164 0.000 2.304 220 D HA 0.128 4.770 4.640 0.003 0.000 0.247 220 D C -1.668 174.710 176.300 0.130 0.000 1.089 220 D CA -1.484 52.637 54.000 0.202 0.000 0.910 220 D CB 0.804 41.681 40.800 0.129 0.000 1.199 220 D HN 0.017 nan 8.370 nan 0.000 0.426 221 P HA -0.246 nan 4.420 nan 0.000 0.216 221 P C 1.361 178.619 177.300 -0.069 0.000 1.153 221 P CA 1.280 64.329 63.100 -0.085 0.000 0.858 221 P CB 0.136 31.544 31.700 -0.486 0.000 0.789 222 Q N 0.019 119.781 119.800 -0.064 0.000 2.133 222 Q HA -0.230 4.112 4.340 0.003 0.000 0.208 222 Q C 2.209 178.187 176.000 -0.036 0.000 0.991 222 Q CA 1.638 57.413 55.803 -0.048 0.000 0.867 222 Q CB -0.677 28.042 28.738 -0.031 0.000 0.911 222 Q HN 0.497 nan 8.270 nan 0.000 0.417 223 E N -0.270 119.923 120.200 -0.012 0.000 2.051 223 E HA -0.069 4.282 4.350 0.003 0.000 0.189 223 E C 2.156 178.731 176.600 -0.041 0.000 0.979 223 E CA 0.283 56.694 56.400 0.018 0.000 0.803 223 E CB 0.025 29.762 29.700 0.061 0.000 0.761 223 E HN 0.302 nan 8.360 nan 0.000 0.451 224 I N 1.284 121.787 120.570 -0.112 0.000 2.194 224 I HA -0.326 3.846 4.170 0.003 0.000 0.246 224 I C 2.483 178.318 176.117 -0.469 0.000 1.093 224 I CA 0.991 62.106 61.300 -0.308 0.000 1.355 224 I CB -0.283 37.429 38.000 -0.480 0.000 1.046 224 I HN 0.245 nan 8.210 nan 0.000 0.413 225 L N 0.510 121.507 121.223 -0.377 0.000 2.079 225 L HA -0.245 4.097 4.340 0.003 0.000 0.210 225 L C 2.614 179.406 176.870 -0.130 0.000 1.081 225 L CA 1.395 56.109 54.840 -0.210 0.000 0.752 225 L CB -0.386 41.631 42.059 -0.071 0.000 0.896 225 L HN 0.218 nan 8.230 nan 0.000 0.433 226 K N 0.265 120.605 120.400 -0.100 0.000 2.031 226 K HA -0.187 4.135 4.320 0.003 0.000 0.205 226 K C 2.109 178.607 176.600 -0.170 0.000 1.049 226 K CA 1.401 57.671 56.287 -0.027 0.000 0.939 226 K CB -0.239 32.325 32.500 0.108 0.000 0.717 226 K HN 0.075 nan 8.250 nan 0.000 0.438 227 M N 0.007 119.312 119.600 -0.493 0.000 2.082 227 M HA -0.200 4.282 4.480 0.003 0.000 0.258 227 M C 1.646 177.682 176.300 -0.440 0.000 1.069 227 M CA 1.831 56.572 55.300 -0.931 0.000 1.102 227 M CB -0.102 32.028 32.600 -0.783 0.000 1.336 227 M HN 0.054 nan 8.290 nan 0.000 0.404 228 V N 0.358 120.073 119.914 -0.332 0.000 2.490 228 V HA -0.268 3.854 4.120 0.003 0.000 0.250 228 V C 2.182 178.137 176.094 -0.232 0.000 1.061 228 V CA 2.260 64.363 62.300 -0.328 0.000 1.064 228 V CB -0.847 30.890 31.823 -0.143 0.000 0.670 228 V HN 0.598 nan 8.190 nan 0.000 0.461 229 E N -0.373 119.792 120.200 -0.058 0.000 2.170 229 E HA -0.171 4.181 4.350 0.003 0.000 0.191 229 E C 1.777 178.405 176.600 0.048 0.000 0.981 229 E CA 0.820 57.266 56.400 0.076 0.000 0.830 229 E CB 0.044 29.755 29.700 0.018 0.000 0.775 229 E HN 0.576 nan 8.360 nan 0.000 0.470 230 D N 0.464 120.860 120.400 -0.005 0.000 2.104 230 D HA -0.181 4.461 4.640 0.003 0.000 0.194 230 D C 2.012 178.297 176.300 -0.025 0.000 0.994 230 D CA 1.151 55.164 54.000 0.022 0.000 0.830 230 D CB -0.580 40.285 40.800 0.108 0.000 0.959 230 D HN 0.298 nan 8.370 nan 0.000 0.452 231 C N 0.255 119.483 119.300 -0.121 0.000 2.432 231 C HA -0.132 4.330 4.460 0.003 0.000 0.277 231 C C 2.598 177.535 174.990 -0.089 0.000 1.249 231 C CA 0.027 58.967 59.018 -0.130 0.000 1.725 231 C CB -1.415 26.196 27.740 -0.216 0.000 2.028 231 C HN 0.248 nan 8.230 nan 0.000 0.477 232 F N 1.539 121.357 119.950 -0.221 0.000 2.087 232 F HA -0.251 4.278 4.527 0.003 0.000 0.299 232 F C 2.235 178.063 175.800 0.047 0.000 1.100 232 F CA 2.120 60.087 58.000 -0.055 0.000 1.226 232 F CB -0.366 38.578 39.000 -0.095 0.000 0.983 232 F HN 0.301 nan 8.300 nan 0.000 0.479 233 D N -0.238 120.278 120.400 0.193 0.000 2.310 233 D HA -0.079 4.562 4.640 0.003 0.000 0.212 233 D C 2.127 178.447 176.300 0.034 0.000 0.965 233 D CA 1.032 55.100 54.000 0.114 0.000 0.879 233 D CB -0.408 40.429 40.800 0.062 0.000 0.921 233 D HN 0.299 nan 8.370 nan 0.000 0.510 234 A N 0.105 122.878 122.820 -0.079 0.000 2.067 234 A HA -0.114 4.208 4.320 0.003 0.000 0.219 234 A C 1.846 179.274 177.584 -0.259 0.000 1.158 234 A CA 0.436 52.283 52.037 -0.317 0.000 0.661 234 A CB -0.592 17.951 19.000 -0.763 0.000 0.801 234 A HN 0.196 nan 8.150 nan 0.000 0.452 235 F N -0.028 119.857 119.950 -0.108 0.000 2.037 235 F HA -0.060 4.469 4.527 0.003 0.000 0.291 235 F C 1.818 177.726 175.800 0.180 0.000 1.137 235 F CA 1.652 59.718 58.000 0.110 0.000 1.178 235 F CB -0.552 38.563 39.000 0.192 0.000 0.995 235 F HN 0.164 nan 8.300 nan 0.000 0.472 236 L N 1.000 122.258 121.223 0.058 0.000 2.046 236 L HA -0.057 4.285 4.340 0.003 0.000 0.208 236 L C -0.810 176.035 176.870 -0.042 0.000 1.077 236 L CA 2.018 56.835 54.840 -0.038 0.000 0.747 236 L CB -1.993 40.178 42.059 0.187 0.000 0.896 236 L HN 0.072 nan 8.230 nan 0.000 0.432 237 P HA -0.069 nan 4.420 nan 0.000 0.223 237 P C 1.553 178.858 177.300 0.010 0.000 1.151 237 P CA 1.415 64.518 63.100 0.006 0.000 0.787 237 P CB -0.039 31.667 31.700 0.010 0.000 0.788 238 S N -1.231 114.472 115.700 0.005 0.000 2.311 238 S HA -0.171 4.301 4.470 0.003 0.000 0.209 238 S C 1.984 176.648 174.600 0.107 0.000 1.029 238 S CA 0.513 58.771 58.200 0.097 0.000 0.968 238 S CB -1.901 61.411 63.200 0.187 0.000 0.946 238 S HN -0.015 nan 8.310 nan 0.000 0.450 239 Y N 2.585 122.818 120.300 -0.113 0.000 2.228 239 Y HA -0.073 4.478 4.550 0.003 0.000 0.285 239 Y C 2.049 177.922 175.900 -0.045 0.000 1.178 239 Y CA 1.096 59.120 58.100 -0.127 0.000 1.202 239 Y CB -0.524 37.632 38.460 -0.508 0.000 0.974 239 Y HN 0.215 nan 8.280 nan 0.000 0.527 240 L N -1.863 119.337 121.223 -0.038 0.000 2.179 240 L HA -0.160 4.182 4.340 0.003 0.000 0.208 240 L C 2.243 179.090 176.870 -0.038 0.000 1.096 240 L CA 1.427 56.258 54.840 -0.015 0.000 0.779 240 L CB -0.711 41.378 42.059 0.049 0.000 0.922 240 L HN 0.126 nan 8.230 nan 0.000 0.443 241 T N 0.279 114.823 114.554 -0.017 0.000 2.770 241 T HA -0.083 4.269 4.350 0.003 0.000 0.263 241 T C 1.961 176.647 174.700 -0.023 0.000 1.039 241 T CA 1.087 63.184 62.100 -0.005 0.000 1.142 241 T CB -0.085 68.797 68.868 0.023 0.000 0.868 241 T HN 0.146 nan 8.240 nan 0.000 0.435 242 I N 0.857 121.416 120.570 -0.018 0.000 2.248 242 I HA -0.169 4.003 4.170 0.003 0.000 0.248 242 I C 2.323 178.372 176.117 -0.113 0.000 1.107 242 I CA 1.088 62.370 61.300 -0.030 0.000 1.373 242 I CB -0.272 37.748 38.000 0.034 0.000 1.055 242 I HN 0.119 nan 8.210 nan 0.000 0.418 243 V N 0.162 119.945 119.914 -0.218 0.000 2.535 243 V HA -0.164 3.958 4.120 0.003 0.000 0.246 243 V C 2.278 178.279 176.094 -0.155 0.000 1.045 243 V CA 1.270 63.424 62.300 -0.243 0.000 1.058 243 V CB -0.449 31.143 31.823 -0.385 0.000 0.689 243 V HN 0.306 nan 8.190 nan 0.000 0.461 244 K N 0.438 120.770 120.400 -0.113 0.000 2.281 244 K HA -0.192 4.130 4.320 0.003 0.000 0.203 244 K C 2.079 178.634 176.600 -0.074 0.000 1.046 244 K CA 1.514 57.752 56.287 -0.081 0.000 0.938 244 K CB -0.024 32.449 32.500 -0.046 0.000 0.737 244 K HN 0.589 nan 8.250 nan 0.000 0.458 245 R N -1.471 118.982 120.500 -0.079 0.000 2.373 245 R HA 0.168 4.509 4.340 0.003 0.000 0.221 245 R C 1.361 177.597 176.300 -0.107 0.000 0.893 245 R CA -0.216 55.834 56.100 -0.083 0.000 1.049 245 R CB 0.348 30.603 30.300 -0.074 0.000 1.119 245 R HN -0.100 nan 8.270 nan 0.000 0.535 246 R N 1.784 122.229 120.500 -0.091 0.000 2.279 246 R HA 0.071 4.413 4.340 0.003 0.000 0.195 246 R C 1.791 178.088 176.300 -0.005 0.000 0.905 246 R CA 0.931 56.996 56.100 -0.058 0.000 1.044 246 R CB -0.147 30.157 30.300 0.005 0.000 1.056 246 R HN 0.363 nan 8.270 nan 0.000 0.535 247 K N 0.999 121.369 120.400 -0.050 0.000 2.218 247 K HA -0.133 4.188 4.320 0.003 0.000 0.205 247 K C 0.138 176.739 176.600 0.000 0.000 1.046 247 K CA 1.866 58.121 56.287 -0.054 0.000 0.933 247 K CB 0.031 32.447 32.500 -0.140 0.000 0.728 247 K HN -0.009 nan 8.250 nan 0.000 0.454 248 D N 0.291 120.682 120.400 -0.016 0.000 2.431 248 D HA 0.142 4.784 4.640 0.003 0.000 0.213 248 D C 0.158 176.448 176.300 -0.017 0.000 1.130 248 D CA -0.064 53.928 54.000 -0.013 0.000 0.834 248 D CB 0.216 40.992 40.800 -0.040 0.000 0.985 248 D HN 0.242 nan 8.370 nan 0.000 0.504 249 M N 1.597 121.189 119.600 -0.013 0.000 2.252 249 M HA 0.118 4.600 4.480 0.003 0.000 0.333 249 M C -2.207 174.102 176.300 0.015 0.000 1.111 249 M CA -0.839 54.414 55.300 -0.078 0.000 1.140 249 M CB 0.123 32.568 32.600 -0.258 0.000 1.538 249 M HN -0.297 nan 8.290 nan 0.000 0.448 250 P HA 0.187 nan 4.420 nan 0.000 0.274 250 P C -1.811 175.560 177.300 0.119 0.000 1.231 250 P CA -0.075 62.993 63.100 -0.054 0.000 0.790 250 P CB 0.365 32.015 31.700 -0.083 0.000 0.951 251 Y N -2.180 118.180 120.300 0.099 0.000 2.534 251 Y HA 0.691 5.243 4.550 0.003 0.000 0.345 251 Y C -0.122 175.814 175.900 0.060 0.000 1.031 251 Y CA -1.318 56.867 58.100 0.141 0.000 1.022 251 Y CB 0.537 39.081 38.460 0.139 0.000 1.292 251 Y HN 0.378 nan 8.280 nan 0.000 0.459 252 T N 0.587 115.293 114.554 0.252 0.000 2.847 252 T HA 0.186 4.537 4.350 0.003 0.000 0.279 252 T C 1.061 175.899 174.700 0.230 0.000 0.984 252 T CA -0.138 62.063 62.100 0.169 0.000 0.988 252 T CB 1.134 70.065 68.868 0.105 0.000 1.040 252 T HN 1.010 nan 8.240 nan 0.000 0.528 253 K N 0.570 121.060 120.400 0.150 0.000 2.209 253 K HA -0.136 4.186 4.320 0.003 0.000 0.204 253 K C 1.578 178.247 176.600 0.115 0.000 1.048 253 K CA 1.796 58.159 56.287 0.126 0.000 0.940 253 K CB -0.061 32.487 32.500 0.080 0.000 0.729 253 K HN 0.648 nan 8.250 nan 0.000 0.451 254 E N 0.790 121.062 120.200 0.121 0.000 2.170 254 E HA -0.073 4.279 4.350 0.003 0.000 0.191 254 E C 1.618 178.335 176.600 0.196 0.000 0.981 254 E CA 1.027 57.507 56.400 0.133 0.000 0.830 254 E CB 0.183 29.952 29.700 0.115 0.000 0.775 254 E HN 0.406 nan 8.360 nan 0.000 0.470 255 E N 0.424 120.744 120.200 0.201 0.000 2.106 255 E HA -0.215 4.137 4.350 0.003 0.000 0.192 255 E C 2.019 178.767 176.600 0.247 0.000 0.984 255 E CA 0.817 57.392 56.400 0.291 0.000 0.806 255 E CB 0.004 29.730 29.700 0.043 0.000 0.750 255 E HN 0.222 nan 8.360 nan 0.000 0.458 256 Q N 0.850 120.714 119.800 0.107 0.000 2.084 256 Q HA -0.253 4.089 4.340 0.003 0.000 0.202 256 Q C 2.244 178.248 176.000 0.007 0.000 0.978 256 Q CA 1.567 57.369 55.803 -0.001 0.000 0.844 256 Q CB 0.036 28.783 28.738 0.015 0.000 0.898 256 Q HN 0.238 nan 8.270 nan 0.000 0.426 257 Q N -0.589 119.244 119.800 0.054 0.000 2.170 257 Q HA -0.204 4.138 4.340 0.003 0.000 0.203 257 Q C 1.724 177.734 176.000 0.016 0.000 0.976 257 Q CA 1.383 57.195 55.803 0.015 0.000 0.858 257 Q CB -0.314 28.448 28.738 0.039 0.000 0.907 257 Q HN 0.650 nan 8.270 nan 0.000 0.433 258 W N 1.187 122.434 121.300 -0.089 0.000 2.441 258 W HA -0.169 4.493 4.660 0.003 0.000 0.302 258 W C 1.926 178.321 176.519 -0.206 0.000 1.191 258 W CA 1.445 58.697 57.345 -0.156 0.000 1.327 258 W CB -0.283 29.119 29.460 -0.097 0.000 1.128 258 W HN 0.336 nan 8.180 nan 0.000 0.522 259 Q N 0.984 120.717 119.800 -0.112 0.000 2.156 259 Q HA -0.280 4.062 4.340 0.003 0.000 0.211 259 Q C 2.198 178.004 176.000 -0.323 0.000 0.995 259 Q CA 2.885 58.542 55.803 -0.244 0.000 0.877 259 Q CB -0.506 28.144 28.738 -0.146 0.000 0.920 259 Q HN 0.245 nan 8.270 nan 0.000 0.416 260 A N 0.383 123.041 122.820 -0.270 0.000 1.897 260 A HA -0.107 4.214 4.320 0.003 0.000 0.215 260 A C 1.986 179.300 177.584 -0.450 0.000 1.181 260 A CA 1.203 53.060 52.037 -0.300 0.000 0.620 260 A CB -0.507 18.364 19.000 -0.216 0.000 0.821 260 A HN 0.486 nan 8.150 nan 0.000 0.443 261 I N -0.813 119.458 120.570 -0.498 0.000 2.226 261 I HA -0.225 3.947 4.170 0.003 0.000 0.245 261 I C 2.553 178.258 176.117 -0.687 0.000 1.100 261 I CA 0.945 61.875 61.300 -0.617 0.000 1.374 261 I CB -0.198 37.423 38.000 -0.631 0.000 1.057 261 I HN 0.171 nan 8.210 nan 0.000 0.413 262 R N 0.588 120.625 120.500 -0.772 0.000 2.115 262 R HA -0.046 4.296 4.340 0.003 0.000 0.226 262 R C 2.251 178.317 176.300 -0.390 0.000 1.100 262 R CA 0.860 56.580 56.100 -0.633 0.000 0.980 262 R CB -0.703 29.172 30.300 -0.708 0.000 0.875 262 R HN 0.258 nan 8.270 nan 0.000 0.445 263 R N -0.098 120.161 120.500 -0.400 0.000 2.120 263 R HA -0.055 4.287 4.340 0.003 0.000 0.234 263 R C 2.228 178.326 176.300 -0.338 0.000 1.123 263 R CA 1.524 57.422 56.100 -0.336 0.000 0.975 263 R CB -0.808 29.273 30.300 -0.365 0.000 0.866 263 R HN 0.382 nan 8.270 nan 0.000 0.446 264 G N 0.237 108.674 108.800 -0.605 0.000 2.404 264 G HA2 -0.233 3.728 3.960 0.003 0.000 0.215 264 G HA3 -0.233 3.728 3.960 0.003 0.000 0.215 264 G C 1.260 175.987 174.900 -0.288 0.000 1.174 264 G CA 0.232 44.770 45.100 -0.938 0.000 0.780 264 G HN 0.124 nan 8.290 nan 0.000 0.537 265 R N -0.450 119.908 120.500 -0.235 0.000 2.103 265 R HA -0.140 4.201 4.340 0.003 0.000 0.242 265 R C 2.165 178.520 176.300 0.092 0.000 1.142 265 R CA 1.342 57.416 56.100 -0.045 0.000 0.960 265 R CB -1.112 29.107 30.300 -0.135 0.000 0.858 265 R HN 0.560 nan 8.270 nan 0.000 0.439 266 Y N 1.085 121.343 120.300 -0.070 0.000 2.163 266 Y HA -0.218 4.334 4.550 0.003 0.000 0.288 266 Y C 2.432 178.405 175.900 0.122 0.000 1.136 266 Y CA 1.360 59.469 58.100 0.014 0.000 1.147 266 Y CB -0.197 38.241 38.460 -0.037 0.000 0.987 266 Y HN -0.241 nan 8.280 nan 0.000 0.509 267 V N 0.537 120.635 119.914 0.308 0.000 2.250 267 V HA -0.393 3.729 4.120 0.003 0.000 0.250 267 V C 2.168 178.410 176.094 0.246 0.000 1.060 267 V CA 2.402 64.874 62.300 0.286 0.000 1.030 267 V CB -0.730 31.326 31.823 0.388 0.000 0.643 267 V HN 0.447 nan 8.190 nan 0.000 0.445 268 E N -0.896 119.486 120.200 0.303 0.000 2.065 268 E HA -0.290 4.062 4.350 0.003 0.000 0.201 268 E C 2.013 178.751 176.600 0.230 0.000 1.016 268 E CA 2.036 58.609 56.400 0.287 0.000 0.818 268 E CB -0.291 29.646 29.700 0.396 0.000 0.749 268 E HN 0.612 nan 8.360 nan 0.000 0.453 269 F N 2.037 122.050 119.950 0.105 0.000 2.046 269 F HA -0.248 4.281 4.527 0.003 0.000 0.297 269 F C 2.038 177.839 175.800 0.002 0.000 1.123 269 F CA 1.729 59.779 58.000 0.083 0.000 1.199 269 F CB -0.284 38.656 39.000 -0.101 0.000 0.972 269 F HN -0.061 nan 8.300 nan 0.000 0.474 270 N N 0.564 119.328 118.700 0.108 0.000 2.091 270 N HA -0.213 4.529 4.740 0.003 0.000 0.193 270 N C 1.722 177.181 175.510 -0.084 0.000 1.021 270 N CA 1.985 55.049 53.050 0.023 0.000 0.862 270 N CB -0.578 37.960 38.487 0.085 0.000 1.018 270 N HN 0.367 nan 8.380 nan 0.000 0.429 271 L N -0.619 120.559 121.223 -0.075 0.000 2.509 271 L HA 0.194 4.536 4.340 0.003 0.000 0.222 271 L C 1.434 178.170 176.870 -0.223 0.000 1.123 271 L CA 0.328 55.101 54.840 -0.111 0.000 0.856 271 L CB 0.054 42.075 42.059 -0.064 0.000 0.985 271 L HN 0.131 nan 8.230 nan 0.000 0.456 272 I N -2.557 117.799 120.570 -0.356 0.000 3.565 272 I HA -0.047 4.125 4.170 0.003 0.000 0.287 272 I C 1.564 177.201 176.117 -0.800 0.000 1.193 272 I CA 0.615 61.547 61.300 -0.613 0.000 1.402 272 I CB 0.243 37.767 38.000 -0.795 0.000 1.284 272 I HN 0.054 nan 8.210 nan 0.000 0.454 273 Y N 0.186 120.107 120.300 -0.632 0.000 2.535 273 Y HA 0.197 4.749 4.550 0.003 0.000 0.264 273 Y C 0.628 176.022 175.900 -0.843 0.000 1.087 273 Y CA -0.872 56.730 58.100 -0.829 0.000 1.285 273 Y CB 0.001 37.756 38.460 -1.174 0.000 1.200 273 Y HN -0.049 nan 8.280 nan 0.000 0.514 274 D N 1.186 121.157 120.400 -0.714 0.000 2.363 274 D HA 0.040 4.681 4.640 0.003 0.000 0.263 274 D C 1.138 177.444 176.300 0.010 0.000 1.258 274 D CA 0.253 54.134 54.000 -0.198 0.000 0.907 274 D CB 0.673 41.492 40.800 0.032 0.000 1.107 274 D HN 0.103 nan 8.370 nan 0.000 0.495 275 R N 2.772 123.379 120.500 0.178 0.000 2.092 275 R HA -0.044 4.298 4.340 0.003 0.000 0.231 275 R C 2.157 178.581 176.300 0.207 0.000 1.119 275 R CA 0.995 57.203 56.100 0.180 0.000 0.970 275 R CB -0.188 30.251 30.300 0.232 0.000 0.864 275 R HN 0.572 nan 8.270 nan 0.000 0.440 276 G N 0.401 109.342 108.800 0.236 0.000 2.440 276 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 276 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 276 G C 1.343 176.377 174.900 0.223 0.000 1.154 276 G CA 1.317 46.563 45.100 0.243 0.000 0.767 276 G HN 0.245 nan 8.290 nan 0.000 0.552 277 T N 0.635 115.281 114.554 0.154 0.000 2.701 277 T HA -0.108 4.243 4.350 0.003 0.000 0.263 277 T C 2.410 177.153 174.700 0.071 0.000 1.040 277 T CA 1.522 63.678 62.100 0.094 0.000 1.147 277 T CB -0.309 68.588 68.868 0.049 0.000 0.865 277 T HN 0.333 nan 8.240 nan 0.000 0.426 278 Q N -0.108 119.726 119.800 0.057 0.000 2.062 278 Q HA -0.170 4.172 4.340 0.003 0.000 0.209 278 Q C 2.026 178.072 176.000 0.078 0.000 0.996 278 Q CA 1.930 57.755 55.803 0.037 0.000 0.859 278 Q CB -0.407 28.346 28.738 0.024 0.000 0.920 278 Q HN 0.483 nan 8.270 nan 0.000 0.415 279 F N 0.280 120.238 119.950 0.014 0.000 2.095 279 F HA -0.144 4.385 4.527 0.003 0.000 0.298 279 F C 2.017 177.836 175.800 0.032 0.000 1.104 279 F CA 1.861 59.877 58.000 0.026 0.000 1.232 279 F CB -0.672 38.383 39.000 0.091 0.000 0.987 279 F HN 0.059 nan 8.300 nan 0.000 0.475 280 G N 0.207 109.046 108.800 0.064 0.000 2.408 280 G HA2 -0.172 3.790 3.960 0.003 0.000 0.217 280 G HA3 -0.172 3.790 3.960 0.003 0.000 0.217 280 G C 1.695 176.531 174.900 -0.108 0.000 1.150 280 G CA 0.892 45.968 45.100 -0.040 0.000 0.776 280 G HN 0.426 nan 8.290 nan 0.000 0.542 281 L N -0.395 120.784 121.223 -0.074 0.000 2.313 281 L HA 0.144 4.486 4.340 0.003 0.000 0.214 281 L C 2.511 179.318 176.870 -0.106 0.000 1.119 281 L CA 0.434 55.224 54.840 -0.082 0.000 0.809 281 L CB -0.003 42.020 42.059 -0.059 0.000 0.933 281 L HN 0.125 nan 8.230 nan 0.000 0.449 282 R N -0.357 120.057 120.500 -0.142 0.000 2.468 282 R HA 0.104 4.446 4.340 0.003 0.000 0.280 282 R C 0.195 176.356 176.300 -0.231 0.000 0.963 282 R CA 0.062 56.069 56.100 -0.155 0.000 1.083 282 R CB 0.279 30.504 30.300 -0.124 0.000 1.200 282 R HN 0.223 nan 8.270 nan 0.000 0.541 283 T N -0.289 114.085 114.554 -0.300 0.000 2.743 283 T HA 0.362 4.714 4.350 0.003 0.000 0.292 283 T C -2.602 172.023 174.700 -0.125 0.000 0.972 283 T CA -2.513 59.413 62.100 -0.289 0.000 0.967 283 T CB 1.775 70.344 68.868 -0.498 0.000 0.926 283 T HN -0.206 nan 8.240 nan 0.000 0.459 284 P HA 0.157 nan 4.420 nan 0.000 0.261 284 P C 1.297 178.596 177.300 -0.001 0.000 1.165 284 P CA 1.299 64.383 63.100 -0.026 0.000 0.759 284 P CB 0.002 31.702 31.700 0.000 0.000 0.772 285 G N 2.138 110.936 108.800 -0.004 0.000 2.196 285 G HA2 -0.287 3.675 3.960 0.003 0.000 0.268 285 G HA3 -0.287 3.675 3.960 0.003 0.000 0.268 285 G C 0.397 175.328 174.900 0.051 0.000 0.975 285 G CA 0.287 45.401 45.100 0.024 0.000 0.648 285 G HN 0.594 nan 8.290 nan 0.000 0.538 286 S N -0.189 115.517 115.700 0.011 0.000 2.560 286 S HA 0.296 4.768 4.470 0.003 0.000 0.284 286 S C 0.776 175.215 174.600 -0.269 0.000 1.327 286 S CA -0.198 57.968 58.200 -0.056 0.000 1.055 286 S CB 1.134 64.300 63.200 -0.057 0.000 0.868 286 S HN 0.571 nan 8.310 nan 0.000 0.506 287 R N 2.532 122.613 120.500 -0.697 0.000 2.288 287 R HA 0.160 4.502 4.340 0.003 0.000 0.330 287 R C 0.859 176.900 176.300 -0.432 0.000 1.069 287 R CA -0.195 55.502 56.100 -0.672 0.000 0.941 287 R CB -0.032 29.528 30.300 -1.233 0.000 0.998 287 R HN 0.556 nan 8.270 nan 0.000 0.452 288 V N 3.841 123.605 119.914 -0.250 0.000 2.392 288 V HA -0.240 3.882 4.120 0.003 0.000 0.249 288 V C 1.845 177.854 176.094 -0.142 0.000 1.059 288 V CA 1.687 63.891 62.300 -0.161 0.000 1.051 288 V CB -0.331 31.428 31.823 -0.107 0.000 0.658 288 V HN 0.758 nan 8.190 nan 0.000 0.455 289 E N -0.142 119.963 120.200 -0.158 0.000 2.208 289 E HA -0.100 4.252 4.350 0.003 0.000 0.193 289 E C 2.444 178.978 176.600 -0.110 0.000 0.988 289 E CA 1.136 57.471 56.400 -0.108 0.000 0.828 289 E CB -0.151 29.494 29.700 -0.091 0.000 0.763 289 E HN 0.579 nan 8.360 nan 0.000 0.478 290 S N 0.892 116.466 115.700 -0.211 0.000 2.345 290 S HA -0.092 4.379 4.470 0.003 0.000 0.219 290 S C 2.098 176.653 174.600 -0.076 0.000 1.031 290 S CA 0.699 58.795 58.200 -0.173 0.000 0.984 290 S CB -0.130 62.847 63.200 -0.371 0.000 0.874 290 S HN 0.112 nan 8.310 nan 0.000 0.451 291 I N 1.633 122.145 120.570 -0.096 0.000 2.163 291 I HA -0.129 4.043 4.170 0.003 0.000 0.243 291 I C 1.651 177.782 176.117 0.023 0.000 1.085 291 I CA 1.350 62.641 61.300 -0.015 0.000 1.347 291 I CB -0.334 37.651 38.000 -0.026 0.000 1.044 291 I HN 0.198 nan 8.210 nan 0.000 0.408 292 L N 0.359 121.584 121.223 0.003 0.000 2.629 292 L HA 0.044 4.386 4.340 0.003 0.000 0.230 292 L C 2.048 178.950 176.870 0.052 0.000 1.151 292 L CA -0.096 54.762 54.840 0.032 0.000 0.924 292 L CB -0.344 41.719 42.059 0.007 0.000 1.137 292 L HN 0.370 nan 8.230 nan 0.000 0.457 293 M N -1.348 118.284 119.600 0.054 0.000 2.539 293 M HA -0.101 4.381 4.480 0.003 0.000 0.261 293 M C 1.986 178.369 176.300 0.138 0.000 1.069 293 M CA 1.930 57.278 55.300 0.081 0.000 1.081 293 M CB -0.804 31.843 32.600 0.079 0.000 1.412 293 M HN 0.152 nan 8.290 nan 0.000 0.482 294 S N 0.119 115.918 115.700 0.165 0.000 2.522 294 S HA 0.178 4.650 4.470 0.003 0.000 0.227 294 S C 0.727 175.551 174.600 0.373 0.000 0.986 294 S CA -0.241 58.118 58.200 0.265 0.000 0.929 294 S CB -0.846 62.506 63.200 0.254 0.000 0.769 294 S HN 0.608 nan 8.310 nan 0.000 0.529 295 L N 2.641 123.994 121.223 0.216 0.000 2.367 295 L HA 0.369 4.711 4.340 0.003 0.000 0.275 295 L C -2.356 174.497 176.870 -0.028 0.000 1.129 295 L CA -2.260 52.658 54.840 0.130 0.000 0.839 295 L CB 0.166 42.276 42.059 0.085 0.000 1.133 295 L HN 0.005 nan 8.230 nan 0.000 0.453 296 P HA -0.046 nan 4.420 nan 0.000 0.268 296 P C 0.506 177.640 177.300 -0.277 0.000 1.208 296 P CA -0.056 62.706 63.100 -0.564 0.000 0.777 296 P CB 0.626 31.958 31.700 -0.613 0.000 0.875 297 E N 0.629 120.651 120.200 -0.296 0.000 2.160 297 E HA -0.177 4.175 4.350 0.003 0.000 0.195 297 E C 0.023 176.316 176.600 -0.512 0.000 0.991 297 E CA 1.153 57.312 56.400 -0.401 0.000 0.810 297 E CB 0.099 29.478 29.700 -0.535 0.000 0.742 297 E HN 0.521 nan 8.360 nan 0.000 0.466 298 H N -1.799 117.205 119.070 -0.110 0.000 2.806 298 H HA 0.627 5.185 4.556 0.003 0.000 0.367 298 H C -0.939 174.290 175.328 -0.164 0.000 1.136 298 H CA -0.391 55.599 56.048 -0.096 0.000 1.178 298 H CB 1.881 31.592 29.762 -0.086 0.000 1.718 298 H HN 0.064 nan 8.280 nan 0.000 0.540 299 A N 1.457 124.264 122.820 -0.021 0.000 2.556 299 A HA 0.728 5.050 4.320 0.003 0.000 0.294 299 A C -0.930 176.478 177.584 -0.293 0.000 1.091 299 A CA -0.648 51.223 52.037 -0.277 0.000 0.704 299 A CB 1.843 20.589 19.000 -0.424 0.000 1.300 299 A HN 0.537 nan 8.150 nan 0.000 0.406 300 S N 0.010 115.378 115.700 -0.553 0.000 2.570 300 S HA 0.738 5.209 4.470 0.003 0.000 0.286 300 S C -1.590 172.640 174.600 -0.616 0.000 1.099 300 S CA -0.397 57.598 58.200 -0.342 0.000 0.913 300 S CB 1.033 64.112 63.200 -0.201 0.000 1.085 300 S HN 0.575 nan 8.310 nan 0.000 0.480 301 W N 2.962 124.240 121.300 -0.037 0.000 2.499 301 W HA 0.473 5.134 4.660 0.003 0.000 0.320 301 W C -1.326 175.195 176.519 0.003 0.000 1.010 301 W CA -0.560 56.772 57.345 -0.022 0.000 1.267 301 W CB 0.997 30.458 29.460 0.002 0.000 1.316 301 W HN 0.288 nan 8.180 nan 0.000 0.431 302 L N 3.388 124.681 121.223 0.118 0.000 2.325 302 L HA 0.352 4.694 4.340 0.003 0.000 0.278 302 L C -0.235 176.761 176.870 0.209 0.000 1.023 302 L CA -1.291 53.640 54.840 0.151 0.000 0.811 302 L CB 1.454 43.562 42.059 0.082 0.000 1.249 302 L HN 0.274 nan 8.230 nan 0.000 0.431 303 Y N 3.205 123.574 120.300 0.115 0.000 2.465 303 Y HA 0.004 4.556 4.550 0.003 0.000 0.331 303 Y C 0.968 176.925 175.900 0.096 0.000 1.102 303 Y CA 0.044 58.205 58.100 0.102 0.000 1.358 303 Y CB 0.244 38.756 38.460 0.085 0.000 1.213 303 Y HN 0.756 nan 8.280 nan 0.000 0.525 304 N N 3.628 121.943 118.700 -0.642 0.000 2.705 304 N HA -0.320 4.422 4.740 0.003 0.000 0.255 304 N C -1.460 173.825 175.510 -0.374 0.000 1.008 304 N CA 1.209 53.908 53.050 -0.586 0.000 0.742 304 N CB -1.575 36.434 38.487 -0.797 0.000 0.906 304 N HN 0.857 nan 8.380 nan 0.000 0.541 305 H N 1.213 120.017 119.070 -0.443 0.000 2.527 305 H HA 0.408 4.966 4.556 0.003 0.000 0.321 305 H C -0.423 174.567 175.328 -0.563 0.000 1.087 305 H CA -0.099 55.773 56.048 -0.292 0.000 1.337 305 H CB 0.505 30.215 29.762 -0.087 0.000 1.440 305 H HN 0.272 nan 8.280 nan 0.000 0.490 306 H N 5.290 124.007 119.070 -0.589 0.000 2.840 306 H HA 0.221 4.779 4.556 0.003 0.000 0.340 306 H C -2.329 172.754 175.328 -0.408 0.000 1.004 306 H CA -1.871 53.986 56.048 -0.318 0.000 1.288 306 H CB 1.345 31.006 29.762 -0.168 0.000 1.607 306 H HN 0.683 nan 8.280 nan 0.000 0.522 307 P HA 0.080 nan 4.420 nan 0.000 0.267 307 P C -0.160 177.085 177.300 -0.092 0.000 1.200 307 P CA -0.259 62.751 63.100 -0.150 0.000 0.772 307 P CB 0.590 32.164 31.700 -0.210 0.000 0.855 308 A N 4.930 127.696 122.820 -0.092 0.000 2.445 308 A HA 0.341 4.663 4.320 0.003 0.000 0.242 308 A C -2.060 175.491 177.584 -0.055 0.000 1.075 308 A CA -1.044 50.957 52.037 -0.060 0.000 0.777 308 A CB -1.185 17.788 19.000 -0.046 0.000 1.013 308 A HN 0.414 nan 8.150 nan 0.000 0.493 309 P HA 0.193 nan 4.420 nan 0.000 0.264 309 P C 1.118 178.399 177.300 -0.031 0.000 1.183 309 P CA 1.775 64.856 63.100 -0.032 0.000 0.763 309 P CB 0.491 32.175 31.700 -0.027 0.000 0.807 310 G N 2.009 110.792 108.800 -0.027 0.000 2.196 310 G HA2 -0.297 3.664 3.960 0.003 0.000 0.268 310 G HA3 -0.297 3.664 3.960 0.003 0.000 0.268 310 G C 0.430 175.311 174.900 -0.031 0.000 0.975 310 G CA 0.550 45.636 45.100 -0.023 0.000 0.648 310 G HN 0.809 nan 8.290 nan 0.000 0.538 311 S N -0.392 115.278 115.700 -0.050 0.000 2.573 311 S HA 0.396 4.868 4.470 0.003 0.000 0.277 311 S C 1.462 176.019 174.600 -0.072 0.000 1.346 311 S CA 0.487 58.647 58.200 -0.066 0.000 1.034 311 S CB 1.104 64.240 63.200 -0.108 0.000 0.879 311 S HN 0.524 nan 8.310 nan 0.000 0.528 312 R N 1.321 121.797 120.500 -0.040 0.000 2.113 312 R HA -0.192 4.150 4.340 0.003 0.000 0.244 312 R C 2.165 178.386 176.300 -0.132 0.000 1.142 312 R CA 2.189 58.284 56.100 -0.008 0.000 0.953 312 R CB -0.557 29.821 30.300 0.131 0.000 0.860 312 R HN 0.750 nan 8.270 nan 0.000 0.438 313 E N 0.414 120.404 120.200 -0.350 0.000 2.070 313 E HA -0.207 4.145 4.350 0.003 0.000 0.197 313 E C 1.956 178.273 176.600 -0.471 0.000 1.004 313 E CA 1.699 57.561 56.400 -0.895 0.000 0.805 313 E CB -0.294 28.560 29.700 -1.409 0.000 0.744 313 E HN 0.415 nan 8.360 nan 0.000 0.451 314 A N 0.977 123.638 122.820 -0.265 0.000 2.019 314 A HA -0.220 4.101 4.320 0.003 0.000 0.219 314 A C 1.842 179.409 177.584 -0.028 0.000 1.164 314 A CA 1.359 53.340 52.037 -0.094 0.000 0.644 314 A CB -0.291 18.669 19.000 -0.067 0.000 0.805 314 A HN 0.046 nan 8.150 nan 0.000 0.449 315 K N -0.818 119.559 120.400 -0.039 0.000 2.026 315 K HA -0.132 4.189 4.320 0.003 0.000 0.208 315 K C 1.901 178.527 176.600 0.043 0.000 1.048 315 K CA 1.262 57.552 56.287 0.004 0.000 0.929 315 K CB -0.598 31.904 32.500 0.004 0.000 0.713 315 K HN 0.409 nan 8.250 nan 0.000 0.439 316 L N 1.951 123.205 121.223 0.051 0.000 1.978 316 L HA -0.227 4.115 4.340 0.003 0.000 0.218 316 L C 2.153 179.100 176.870 0.128 0.000 1.075 316 L CA 1.677 56.586 54.840 0.115 0.000 0.767 316 L CB -0.604 41.582 42.059 0.211 0.000 0.890 316 L HN 0.143 nan 8.230 nan 0.000 0.434 317 L N -1.065 120.242 121.223 0.139 0.000 2.261 317 L HA -0.222 4.120 4.340 0.003 0.000 0.216 317 L C 2.411 179.337 176.870 0.094 0.000 1.114 317 L CA 1.256 56.173 54.840 0.129 0.000 0.777 317 L CB -0.686 41.457 42.059 0.141 0.000 0.910 317 L HN 0.440 nan 8.230 nan 0.000 0.440 318 E N -0.451 119.795 120.200 0.076 0.000 2.107 318 E HA -0.158 4.194 4.350 0.003 0.000 0.191 318 E C 2.265 178.910 176.600 0.075 0.000 0.982 318 E CA 0.835 57.272 56.400 0.061 0.000 0.809 318 E CB 0.070 29.793 29.700 0.039 0.000 0.756 318 E HN 0.207 nan 8.360 nan 0.000 0.459 319 V N 0.316 120.290 119.914 0.100 0.000 2.788 319 V HA -0.132 3.990 4.120 0.003 0.000 0.251 319 V C 2.090 178.274 176.094 0.150 0.000 1.068 319 V CA 1.579 63.964 62.300 0.140 0.000 1.090 319 V CB 0.159 32.109 31.823 0.210 0.000 0.710 319 V HN 0.296 nan 8.190 nan 0.000 0.467 320 T N -0.543 114.085 114.554 0.124 0.000 2.937 320 T HA -0.096 4.256 4.350 0.003 0.000 0.260 320 T C 1.912 176.683 174.700 0.118 0.000 1.051 320 T CA 1.786 63.951 62.100 0.108 0.000 1.141 320 T CB -0.051 68.867 68.868 0.083 0.000 0.879 320 T HN 0.740 nan 8.240 nan 0.000 0.459 321 T N -1.410 113.211 114.554 0.111 0.000 3.054 321 T HA 0.248 4.600 4.350 0.003 0.000 0.259 321 T C 0.799 175.568 174.700 0.116 0.000 1.092 321 T CA 0.320 62.494 62.100 0.124 0.000 1.121 321 T CB 0.228 69.154 68.868 0.097 0.000 0.912 321 T HN 0.057 nan 8.240 nan 0.000 0.489 322 K N 2.262 122.719 120.400 0.095 0.000 2.705 322 K HA 0.394 4.715 4.320 0.003 0.000 0.238 322 K C -3.198 173.452 176.600 0.083 0.000 0.996 322 K CA -1.903 54.427 56.287 0.072 0.000 1.007 322 K CB 2.048 34.577 32.500 0.048 0.000 1.206 322 K HN 0.102 nan 8.250 nan 0.000 0.488 323 P HA 0.157 nan 4.420 nan 0.000 0.272 323 P C -0.867 176.496 177.300 0.105 0.000 1.230 323 P CA -0.226 62.964 63.100 0.150 0.000 0.788 323 P CB 0.661 32.467 31.700 0.176 0.000 0.949 324 R N -0.534 120.034 120.500 0.112 0.000 2.885 324 R HA 0.618 4.960 4.340 0.003 0.000 0.260 324 R C -0.707 175.551 176.300 -0.069 0.000 1.107 324 R CA -1.061 55.013 56.100 -0.044 0.000 0.978 324 R CB 0.758 30.928 30.300 -0.217 0.000 1.227 324 R HN 0.162 nan 8.270 nan 0.000 0.473 325 E N -0.049 120.043 120.200 -0.180 0.000 2.319 325 E HA 0.115 4.466 4.350 0.003 0.000 0.268 325 E C -0.526 175.814 176.600 -0.433 0.000 1.050 325 E CA -0.188 56.153 56.400 -0.098 0.000 0.878 325 E CB 0.720 30.421 29.700 0.003 0.000 1.066 325 E HN 0.667 nan 8.360 nan 0.000 0.406 326 W N 0.415 121.704 121.300 -0.018 0.000 2.324 326 W HA 0.251 4.913 4.660 0.003 0.000 0.316 326 W C -0.093 176.457 176.519 0.051 0.000 0.927 326 W CA -0.150 57.157 57.345 -0.063 0.000 1.438 326 W CB 0.876 30.121 29.460 -0.359 0.000 1.085 326 W HN 0.224 nan 8.180 nan 0.000 0.532 327 V N 2.326 122.381 119.914 0.235 0.000 2.823 327 V HA 0.601 4.723 4.120 0.003 0.000 0.312 327 V C -0.274 175.871 176.094 0.085 0.000 1.072 327 V CA -0.913 61.476 62.300 0.148 0.000 0.937 327 V CB 1.540 33.413 31.823 0.084 0.000 1.013 327 V HN -0.121 nan 8.190 nan 0.000 0.430 328 K N 0.000 120.433 120.400 0.054 0.000 2.780 328 K HA 0.000 4.322 4.320 0.003 0.000 0.191 328 K CA 0.000 56.307 56.287 0.034 0.000 0.838 328 K CB 0.000 32.516 32.500 0.027 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543