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 1wd4_1_A DATA FIRST_RESID 18 DATA SEQUENCE MGPcDIYEAG DTPcVAAHST TRALYSSFSG ALYQLQRGSD DTTTTISPLT DATA SEQUENCE AGGIADASAQ DTFcANTTcL ITIIYDQSGN GNHLTQAPPG GFDGPDTDGY DATA SEQUENCE DNLASAIGAP VTLNGQKAYG VFMSPGTGYR NNEATGTATG DEAEGMYAVL DATA SEQUENCE DGTHYNDACC FDYGNAETSS TDTGAGHMEA IYLGNSTTWG YGAGDGPWIM DATA SEQUENCE VDMENNLFSG ADEGYNSGDP SISYRFVTAA VKGGADKWAI RGANAASGSL DATA SEQUENCE STYYSGARPD YSGYNPMSKE GAIILGIGGD NSNGAQGTFY EGVMTSGYPS DATA SEQUENCE DDTENSVQEN IVAAKYVVGS LVSGPSFTSG EVVSLRVTTP GYTTRYIAHT DATA SEQUENCE DTTVNTQVVD DDSSTTLKEE ASWTVVTGLA NSQcFSFESV DTPGSYIRHY DATA SEQUENCE NFELLLNAND GTKQFHEDAT FcPQAALNGE GTSLRSWSYP TRYFRHYENV DATA SEQUENCE LYAASNGGVQ TFDSKTSFNN DVSFEIETAF AS 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.300 176.300 -0.001 0.000 1.140 18 M CA 0.000 55.307 55.300 0.012 0.000 0.988 18 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 19 G N 1.414 110.218 108.800 0.007 0.000 2.521 19 G HA2 0.665 4.629 3.960 0.008 0.000 0.323 19 G HA3 0.665 4.629 3.960 0.008 0.000 0.323 19 G C -2.567 172.299 174.900 -0.057 0.000 1.211 19 G CA -1.384 43.708 45.100 -0.014 0.000 0.979 19 G HN 0.374 nan 8.290 nan 0.000 0.490 20 P HA -0.107 nan 4.420 nan 0.000 0.216 20 P C 1.846 179.163 177.300 0.029 0.000 1.157 20 P CA 1.294 64.374 63.100 -0.033 0.000 0.880 20 P CB 0.156 31.927 31.700 0.118 0.000 0.791 21 c N -1.087 117.448 118.600 -0.108 0.000 2.448 21 c HA -0.058 4.517 4.570 0.008 0.000 0.280 21 c C 2.245 176.285 174.090 -0.082 0.000 1.398 21 c CA 0.682 56.892 56.329 -0.200 0.000 1.774 21 c CB -1.655 40.257 42.510 -0.997 0.000 1.888 21 c HN 0.319 nan 8.230 nan 0.000 0.519 22 D N 1.009 121.368 120.400 -0.068 0.000 2.149 22 D HA -0.025 4.620 4.640 0.008 0.000 0.201 22 D C 1.952 178.265 176.300 0.022 0.000 0.972 22 D CA 1.074 55.099 54.000 0.042 0.000 0.835 22 D CB -0.200 40.632 40.800 0.053 0.000 0.966 22 D HN 0.463 nan 8.370 nan 0.000 0.476 23 I N 0.210 120.758 120.570 -0.037 0.000 2.202 23 I HA -0.289 3.886 4.170 0.008 0.000 0.242 23 I C 2.254 178.326 176.117 -0.074 0.000 1.091 23 I CA 0.975 62.215 61.300 -0.099 0.000 1.368 23 I CB -0.301 37.569 38.000 -0.217 0.000 1.058 23 I HN -0.054 nan 8.210 nan 0.000 0.410 24 Y N 0.902 121.185 120.300 -0.028 0.000 2.224 24 Y HA -0.255 4.301 4.550 0.009 0.000 0.289 24 Y C 2.685 178.593 175.900 0.013 0.000 1.146 24 Y CA 1.482 59.578 58.100 -0.006 0.000 1.182 24 Y CB -0.402 38.060 38.460 0.003 0.000 0.983 24 Y HN 0.170 nan 8.280 nan 0.000 0.524 25 E N 0.457 120.767 120.200 0.183 0.000 2.051 25 E HA -0.208 4.147 4.350 0.008 0.000 0.192 25 E C 2.320 178.976 176.600 0.094 0.000 0.991 25 E CA 1.210 57.691 56.400 0.135 0.000 0.799 25 E CB -0.265 29.519 29.700 0.141 0.000 0.748 25 E HN 0.384 nan 8.360 nan 0.000 0.449 26 A N 0.296 123.156 122.820 0.067 0.000 2.070 26 A HA -0.067 4.258 4.320 0.008 0.000 0.220 26 A C 2.203 179.809 177.584 0.036 0.000 1.159 26 A CA 1.592 53.653 52.037 0.040 0.000 0.656 26 A CB -0.650 18.358 19.000 0.014 0.000 0.800 26 A HN 0.336 nan 8.150 nan 0.000 0.453 27 G N -1.851 106.978 108.800 0.048 0.000 3.141 27 G HA2 0.295 4.260 3.960 0.008 0.000 0.218 27 G HA3 0.295 4.260 3.960 0.008 0.000 0.218 27 G C 0.131 175.076 174.900 0.075 0.000 1.170 27 G CA 0.636 45.766 45.100 0.050 0.000 0.769 27 G HN 0.378 nan 8.290 nan 0.000 0.546 28 D N -0.057 120.390 120.400 0.078 0.000 3.041 28 D HA -0.148 4.497 4.640 0.008 0.000 0.220 28 D C 0.568 176.921 176.300 0.089 0.000 1.157 28 D CA 1.665 55.710 54.000 0.075 0.000 0.876 28 D CB -1.587 39.249 40.800 0.061 0.000 1.107 28 D HN 0.624 nan 8.370 nan 0.000 0.422 29 T N -2.419 112.205 114.554 0.117 0.000 3.583 29 T HA 0.492 4.847 4.350 0.008 0.000 0.266 29 T C -2.859 171.903 174.700 0.103 0.000 1.296 29 T CA -1.443 60.722 62.100 0.109 0.000 1.668 29 T CB 2.117 71.067 68.868 0.136 0.000 0.832 29 T HN -0.224 nan 8.240 nan 0.000 0.649 30 P HA 0.240 nan 4.420 nan 0.000 0.268 30 P C 0.117 177.423 177.300 0.010 0.000 1.208 30 P CA -0.525 62.626 63.100 0.084 0.000 0.777 30 P CB 0.410 32.164 31.700 0.091 0.000 0.875 31 c N 1.839 120.450 118.600 0.018 0.000 2.637 31 c HA 0.120 4.695 4.570 0.008 0.000 0.418 31 c C 1.998 176.100 174.090 0.021 0.000 1.319 31 c CA 0.061 56.367 56.329 -0.039 0.000 1.949 31 c CB -0.563 41.937 42.510 -0.018 0.000 2.639 31 c HN 0.516 nan 8.230 nan 0.000 0.594 32 V N 0.390 120.291 119.914 -0.022 0.000 3.605 32 V HA 0.583 4.708 4.120 0.008 0.000 0.284 32 V C 0.493 176.570 176.094 -0.028 0.000 1.386 32 V CA 0.564 62.858 62.300 -0.010 0.000 1.053 32 V CB -0.677 31.133 31.823 -0.021 0.000 0.857 32 V HN 1.036 nan 8.190 nan 0.000 0.436 33 A N 0.084 122.871 122.820 -0.055 0.000 2.532 33 A HA 0.919 5.243 4.320 0.008 0.000 0.296 33 A C -0.718 176.742 177.584 -0.207 0.000 1.058 33 A CA 0.199 52.154 52.037 -0.137 0.000 0.729 33 A CB 1.315 20.281 19.000 -0.057 0.000 1.285 33 A HN 1.562 nan 8.150 nan 0.000 0.396 34 A N 2.457 125.058 122.820 -0.365 0.000 2.385 34 A HA 0.785 5.110 4.320 0.008 0.000 0.290 34 A C -1.122 176.245 177.584 -0.362 0.000 1.094 34 A CA -0.359 51.529 52.037 -0.248 0.000 0.729 34 A CB 0.666 19.629 19.000 -0.062 0.000 1.194 34 A HN 1.012 nan 8.150 nan 0.000 0.442 35 H N 0.442 119.596 119.070 0.141 0.000 2.600 35 H HA 0.837 5.398 4.556 0.008 0.000 0.357 35 H C -0.366 175.095 175.328 0.222 0.000 1.106 35 H CA -0.305 55.854 56.048 0.184 0.000 1.193 35 H CB 2.095 31.969 29.762 0.186 0.000 1.594 35 H HN 0.659 nan 8.280 nan 0.000 0.526 36 S N 0.517 116.417 115.700 0.335 0.000 2.579 36 S HA 0.140 4.614 4.470 0.008 0.000 0.290 36 S C 0.299 175.067 174.600 0.280 0.000 1.123 36 S CA -0.189 58.168 58.200 0.261 0.000 0.894 36 S CB 0.642 63.945 63.200 0.172 0.000 1.095 36 S HN 0.835 nan 8.310 nan 0.000 0.450 37 T N 0.009 114.696 114.554 0.221 0.000 3.040 37 T HA 0.123 4.478 4.350 0.008 0.000 0.250 37 T C 1.574 176.446 174.700 0.286 0.000 1.058 37 T CA 0.991 63.194 62.100 0.171 0.000 0.988 37 T CB -0.213 68.467 68.868 -0.312 0.000 0.993 37 T HN 0.739 nan 8.240 nan 0.000 0.519 38 T N -0.025 114.682 114.554 0.256 0.000 3.033 38 T HA 0.291 4.646 4.350 0.008 0.000 0.248 38 T C 0.769 175.561 174.700 0.155 0.000 1.040 38 T CA -0.322 61.903 62.100 0.207 0.000 1.133 38 T CB -0.043 68.936 68.868 0.186 0.000 0.895 38 T HN 0.732 nan 8.240 nan 0.000 0.465 39 R N -0.145 120.461 120.500 0.176 0.000 2.733 39 R HA 0.761 5.105 4.340 0.008 0.000 0.272 39 R C -1.497 174.919 176.300 0.194 0.000 1.029 39 R CA -0.959 55.233 56.100 0.153 0.000 0.888 39 R CB 0.825 31.168 30.300 0.072 0.000 1.251 39 R HN 0.088 nan 8.270 nan 0.000 0.464 40 A N 1.359 124.313 122.820 0.223 0.000 2.388 40 A HA 0.400 4.725 4.320 0.008 0.000 0.257 40 A C 0.436 178.122 177.584 0.169 0.000 1.095 40 A CA -0.660 51.550 52.037 0.287 0.000 0.791 40 A CB 0.089 19.339 19.000 0.417 0.000 1.029 40 A HN 0.693 nan 8.150 nan 0.000 0.489 41 L N 0.951 122.236 121.223 0.103 0.000 2.667 41 L HA 0.225 4.570 4.340 0.008 0.000 0.232 41 L C -0.860 175.932 176.870 -0.130 0.000 1.138 41 L CA 0.230 55.066 54.840 -0.007 0.000 0.921 41 L CB -0.299 41.718 42.059 -0.071 0.000 1.180 41 L HN 0.693 nan 8.230 nan 0.000 0.487 42 Y N -1.156 119.201 120.300 0.095 0.000 2.425 42 Y HA 0.119 4.675 4.550 0.009 0.000 0.344 42 Y C 1.438 177.422 175.900 0.140 0.000 0.969 42 Y CA -0.664 57.507 58.100 0.117 0.000 1.052 42 Y CB 1.914 40.457 38.460 0.139 0.000 1.215 42 Y HN -0.048 nan 8.280 nan 0.000 0.451 43 S N -0.647 115.201 115.700 0.245 0.000 2.442 43 S HA -0.173 4.301 4.470 0.008 0.000 0.236 43 S C 1.337 176.038 174.600 0.167 0.000 1.007 43 S CA 1.450 59.749 58.200 0.165 0.000 0.965 43 S CB -0.381 62.885 63.200 0.110 0.000 0.773 43 S HN 0.641 nan 8.310 nan 0.000 0.504 44 S N -0.450 115.375 115.700 0.207 0.000 2.539 44 S HA 0.353 4.828 4.470 0.008 0.000 0.221 44 S C -0.057 174.633 174.600 0.151 0.000 0.987 44 S CA -0.826 57.458 58.200 0.140 0.000 0.929 44 S CB -0.617 62.641 63.200 0.097 0.000 0.832 44 S HN 0.412 nan 8.310 nan 0.000 0.492 45 F N 4.122 124.127 119.950 0.092 0.000 2.467 45 F HA 0.501 5.033 4.527 0.008 0.000 0.362 45 F C 1.011 176.841 175.800 0.051 0.000 1.090 45 F CA -0.120 57.918 58.000 0.064 0.000 1.202 45 F CB 1.216 40.303 39.000 0.146 0.000 1.113 45 F HN 0.219 nan 8.300 nan 0.000 0.541 46 S N 2.740 118.014 115.700 -0.711 0.000 2.847 46 S HA 0.365 4.840 4.470 0.008 0.000 0.254 46 S C 0.683 174.845 174.600 -0.730 0.000 1.039 46 S CA -0.066 57.821 58.200 -0.521 0.000 1.113 46 S CB -0.432 62.613 63.200 -0.259 0.000 1.092 46 S HN 0.796 nan 8.310 nan 0.000 0.620 47 G N 1.563 109.494 108.800 -1.448 0.000 2.516 47 G HA2 0.587 4.552 3.960 0.008 0.000 0.276 47 G HA3 0.587 4.552 3.960 0.008 0.000 0.276 47 G C 0.163 174.818 174.900 -0.408 0.000 1.390 47 G CA -0.399 44.188 45.100 -0.855 0.000 1.050 47 G HN 0.742 nan 8.290 nan 0.000 0.519 48 A N -1.021 121.711 122.820 -0.147 0.000 2.450 48 A HA 0.443 4.768 4.320 0.008 0.000 0.255 48 A C 1.243 179.051 177.584 0.375 0.000 1.096 48 A CA -0.318 51.710 52.037 -0.015 0.000 0.778 48 A CB 0.278 19.089 19.000 -0.315 0.000 1.031 48 A HN 0.546 nan 8.150 nan 0.000 0.494 49 L N 1.403 122.856 121.223 0.385 0.000 2.168 49 L HA 0.161 4.506 4.340 0.008 0.000 0.203 49 L C 0.495 177.727 176.870 0.604 0.000 1.078 49 L CA 0.820 55.971 54.840 0.517 0.000 0.780 49 L CB -0.365 41.980 42.059 0.477 0.000 0.939 49 L HN 0.918 nan 8.230 nan 0.000 0.451 50 Y N -3.286 117.238 120.300 0.374 0.000 2.713 50 Y HA 0.529 5.084 4.550 0.008 0.000 0.335 50 Y C -0.979 175.002 175.900 0.134 0.000 1.222 50 Y CA -1.450 56.716 58.100 0.111 0.000 1.061 50 Y CB 0.853 39.326 38.460 0.022 0.000 1.314 50 Y HN -0.215 nan 8.280 nan 0.000 0.453 51 Q N 1.621 121.465 119.800 0.074 0.000 2.345 51 Q HA 0.736 5.081 4.340 0.008 0.000 0.268 51 Q C -1.907 174.169 176.000 0.126 0.000 1.054 51 Q CA -0.957 54.879 55.803 0.055 0.000 0.835 51 Q CB 2.127 30.878 28.738 0.022 0.000 1.339 51 Q HN 0.849 nan 8.270 nan 0.000 0.447 52 L N 1.943 123.191 121.223 0.041 0.000 2.319 52 L HA 0.584 4.929 4.340 0.008 0.000 0.267 52 L C -0.754 176.194 176.870 0.131 0.000 1.011 52 L CA -0.701 54.208 54.840 0.115 0.000 0.818 52 L CB 2.260 44.382 42.059 0.106 0.000 1.316 52 L HN 0.637 nan 8.230 nan 0.000 0.432 53 Q N 2.245 122.180 119.800 0.224 0.000 2.271 53 Q HA 0.426 4.771 4.340 0.008 0.000 0.268 53 Q C -1.484 174.649 176.000 0.222 0.000 1.021 53 Q CA -0.857 55.088 55.803 0.237 0.000 0.802 53 Q CB 2.303 31.109 28.738 0.114 0.000 1.282 53 Q HN 0.669 nan 8.270 nan 0.000 0.431 54 R N 1.654 122.274 120.500 0.199 0.000 2.540 54 R HA 0.578 4.923 4.340 0.008 0.000 0.287 54 R C 0.552 176.817 176.300 -0.058 0.000 0.980 54 R CA -0.168 55.928 56.100 -0.007 0.000 0.966 54 R CB 0.974 31.109 30.300 -0.275 0.000 1.106 54 R HN 0.700 nan 8.270 nan 0.000 0.480 55 G N 0.855 109.598 108.800 -0.095 0.000 2.443 55 G HA2 -0.277 3.688 3.960 0.008 0.000 0.219 55 G HA3 -0.277 3.688 3.960 0.008 0.000 0.219 55 G C 1.325 176.153 174.900 -0.120 0.000 1.131 55 G CA 0.649 45.671 45.100 -0.131 0.000 0.775 55 G HN 0.785 nan 8.290 nan 0.000 0.547 56 S N 1.838 117.466 115.700 -0.119 0.000 2.359 56 S HA -0.204 4.271 4.470 0.008 0.000 0.222 56 S C 1.589 176.141 174.600 -0.080 0.000 1.038 56 S CA 2.007 60.147 58.200 -0.100 0.000 1.051 56 S CB -0.361 62.764 63.200 -0.124 0.000 0.944 56 S HN 0.511 nan 8.310 nan 0.000 0.433 57 D N -1.202 119.150 120.400 -0.080 0.000 2.540 57 D HA 0.242 4.886 4.640 0.008 0.000 0.229 57 D C -0.323 175.963 176.300 -0.023 0.000 1.250 57 D CA 0.099 54.071 54.000 -0.047 0.000 0.817 57 D CB -0.353 40.424 40.800 -0.039 0.000 1.060 57 D HN 0.161 nan 8.370 nan 0.000 0.508 58 D N 0.238 120.623 120.400 -0.025 0.000 3.077 58 D HA -0.173 4.472 4.640 0.008 0.000 0.217 58 D C 0.083 176.416 176.300 0.055 0.000 1.162 58 D CA 1.629 55.632 54.000 0.004 0.000 0.943 58 D CB -1.860 38.932 40.800 -0.014 0.000 1.122 58 D HN 0.599 nan 8.370 nan 0.000 0.413 59 T N -2.507 112.104 114.554 0.094 0.000 2.788 59 T HA 0.584 4.938 4.350 0.008 0.000 0.287 59 T C 0.789 175.677 174.700 0.313 0.000 1.007 59 T CA 0.056 62.259 62.100 0.172 0.000 1.005 59 T CB 2.116 71.100 68.868 0.194 0.000 1.012 59 T HN 0.201 nan 8.240 nan 0.000 0.530 60 T N -2.404 112.285 114.554 0.224 0.000 2.887 60 T HA 0.753 5.108 4.350 0.008 0.000 0.292 60 T C -0.469 174.102 174.700 -0.216 0.000 1.087 60 T CA -0.781 61.367 62.100 0.080 0.000 1.009 60 T CB 1.878 70.766 68.868 0.033 0.000 1.203 60 T HN 0.969 nan 8.240 nan 0.000 0.518 61 T N 0.298 114.578 114.554 -0.457 0.000 2.786 61 T HA 0.652 5.007 4.350 0.008 0.000 0.316 61 T C -1.161 173.332 174.700 -0.346 0.000 1.503 61 T CA -0.252 61.535 62.100 -0.521 0.000 1.019 61 T CB 1.465 69.730 68.868 -1.006 0.000 1.415 61 T HN 1.291 nan 8.240 nan 0.000 0.496 62 T N 1.090 115.493 114.554 -0.252 0.000 2.940 62 T HA 0.803 5.158 4.350 0.008 0.000 0.288 62 T C -0.670 173.865 174.700 -0.275 0.000 1.033 62 T CA -0.885 61.100 62.100 -0.192 0.000 1.033 62 T CB 1.013 69.828 68.868 -0.087 0.000 1.079 62 T HN 0.439 nan 8.240 nan 0.000 0.496 63 I N 2.175 122.502 120.570 -0.404 0.000 2.406 63 I HA 0.475 4.650 4.170 0.008 0.000 0.290 63 I C 0.041 176.026 176.117 -0.219 0.000 0.999 63 I CA -0.578 60.485 61.300 -0.395 0.000 1.124 63 I CB 1.436 38.986 38.000 -0.749 0.000 1.289 63 I HN 0.786 nan 8.210 nan 0.000 0.441 64 S N 6.874 122.515 115.700 -0.098 0.000 2.689 64 S HA 0.662 5.137 4.470 0.008 0.000 0.306 64 S C -2.570 172.043 174.600 0.023 0.000 1.104 64 S CA -1.340 56.842 58.200 -0.030 0.000 0.973 64 S CB 2.077 65.221 63.200 -0.093 0.000 1.121 64 S HN 0.351 nan 8.310 nan 0.000 0.523 65 P HA 0.201 nan 4.420 nan 0.000 0.269 65 P C 0.520 177.836 177.300 0.025 0.000 1.215 65 P CA -0.160 62.985 63.100 0.076 0.000 0.780 65 P CB 0.379 32.142 31.700 0.106 0.000 0.898 66 L N -0.389 120.853 121.223 0.032 0.000 2.131 66 L HA -0.063 4.282 4.340 0.008 0.000 0.210 66 L C 1.310 178.181 176.870 0.002 0.000 1.092 66 L CA 1.663 56.511 54.840 0.014 0.000 0.759 66 L CB -0.259 41.810 42.059 0.017 0.000 0.903 66 L HN 0.471 nan 8.230 nan 0.000 0.435 67 T N -1.710 112.849 114.554 0.008 0.000 2.868 67 T HA 0.597 4.952 4.350 0.008 0.000 0.306 67 T C -1.100 173.606 174.700 0.010 0.000 1.224 67 T CA -0.378 61.722 62.100 0.000 0.000 1.012 67 T CB 1.351 70.222 68.868 0.004 0.000 1.221 67 T HN 0.056 nan 8.240 nan 0.000 0.499 68 A N 1.036 123.856 122.820 -0.001 0.000 2.573 68 A HA 0.451 4.776 4.320 0.008 0.000 0.250 68 A C 1.605 179.230 177.584 0.067 0.000 1.049 68 A CA 1.028 53.074 52.037 0.015 0.000 0.767 68 A CB -1.375 17.629 19.000 0.006 0.000 0.965 68 A HN 2.245 nan 8.150 nan 0.000 0.514 69 G N 1.826 110.704 108.800 0.131 0.000 2.168 69 G HA2 0.005 3.970 3.960 0.008 0.000 0.257 69 G HA3 0.005 3.970 3.960 0.008 0.000 0.257 69 G C 0.860 175.828 174.900 0.113 0.000 0.997 69 G CA 0.867 46.064 45.100 0.162 0.000 0.708 69 G HN 1.845 nan 8.290 nan 0.000 0.520 70 G N -1.141 107.717 108.800 0.096 0.000 2.606 70 G HA2 0.672 4.637 3.960 0.008 0.000 0.262 70 G HA3 0.672 4.637 3.960 0.008 0.000 0.262 70 G C 0.150 175.093 174.900 0.072 0.000 1.394 70 G CA -0.726 44.412 45.100 0.062 0.000 1.044 70 G HN 0.314 nan 8.290 nan 0.000 0.553 71 I N 1.000 121.594 120.570 0.040 0.000 2.612 71 I HA 0.427 4.602 4.170 0.008 0.000 0.295 71 I C 1.219 177.382 176.117 0.076 0.000 1.011 71 I CA -1.135 60.188 61.300 0.037 0.000 1.326 71 I CB 0.864 38.854 38.000 -0.017 0.000 1.427 71 I HN 0.517 nan 8.210 nan 0.000 0.537 72 A N 3.181 126.072 122.820 0.119 0.000 2.520 72 A HA -0.015 4.310 4.320 0.008 0.000 0.235 72 A C 0.285 177.946 177.584 0.127 0.000 1.065 72 A CA -0.087 52.051 52.037 0.169 0.000 0.764 72 A CB -0.251 18.928 19.000 0.299 0.000 1.002 72 A HN 0.726 nan 8.150 nan 0.000 0.502 73 D N 2.184 122.649 120.400 0.109 0.000 2.551 73 D HA 0.414 5.059 4.640 0.008 0.000 0.223 73 D C 1.196 177.582 176.300 0.143 0.000 1.144 73 D CA 0.605 54.658 54.000 0.088 0.000 1.025 73 D CB 0.129 40.956 40.800 0.045 0.000 1.085 73 D HN 0.507 nan 8.370 nan 0.000 0.506 74 A N 2.409 125.335 122.820 0.176 0.000 1.908 74 A HA -0.213 4.112 4.320 0.008 0.000 0.218 74 A C 2.273 180.017 177.584 0.267 0.000 1.181 74 A CA 1.979 54.186 52.037 0.283 0.000 0.627 74 A CB -0.675 18.413 19.000 0.147 0.000 0.818 74 A HN 0.581 nan 8.150 nan 0.000 0.445 75 S N 0.391 116.190 115.700 0.164 0.000 2.383 75 S HA -0.088 4.386 4.470 0.008 0.000 0.229 75 S C 2.069 176.753 174.600 0.140 0.000 1.030 75 S CA 1.537 59.821 58.200 0.140 0.000 1.002 75 S CB -0.827 62.427 63.200 0.091 0.000 0.829 75 S HN 1.015 nan 8.310 nan 0.000 0.467 76 A N 1.492 124.384 122.820 0.120 0.000 1.933 76 A HA -0.161 4.164 4.320 0.008 0.000 0.218 76 A C 2.357 180.026 177.584 0.141 0.000 1.175 76 A CA 1.674 53.770 52.037 0.098 0.000 0.628 76 A CB -0.871 18.154 19.000 0.041 0.000 0.814 76 A HN 0.721 nan 8.150 nan 0.000 0.444 77 Q N -0.512 119.395 119.800 0.179 0.000 2.049 77 Q HA -0.190 4.155 4.340 0.008 0.000 0.198 77 Q C 1.225 177.354 176.000 0.216 0.000 0.971 77 Q CA 1.522 57.452 55.803 0.211 0.000 0.833 77 Q CB -0.177 28.703 28.738 0.237 0.000 0.896 77 Q HN 0.576 nan 8.270 nan 0.000 0.434 78 D N -0.021 120.509 120.400 0.217 0.000 2.149 78 D HA -0.140 4.505 4.640 0.008 0.000 0.198 78 D C 1.797 178.184 176.300 0.146 0.000 0.990 78 D CA 1.729 55.839 54.000 0.183 0.000 0.839 78 D CB -0.261 40.660 40.800 0.201 0.000 0.948 78 D HN 0.290 nan 8.370 nan 0.000 0.460 79 T N 0.287 114.934 114.554 0.154 0.000 2.737 79 T HA -0.129 4.226 4.350 0.008 0.000 0.265 79 T C 1.665 176.455 174.700 0.150 0.000 1.038 79 T CA 0.513 62.692 62.100 0.131 0.000 1.144 79 T CB -0.398 68.545 68.868 0.126 0.000 0.866 79 T HN 0.102 nan 8.240 nan 0.000 0.434 80 F N 1.228 121.201 119.950 0.038 0.000 2.234 80 F HA -0.042 4.490 4.527 0.008 0.000 0.299 80 F C 1.718 177.533 175.800 0.026 0.000 1.087 80 F CA 0.406 58.423 58.000 0.028 0.000 1.340 80 F CB -0.206 38.810 39.000 0.026 0.000 1.031 80 F HN 0.155 nan 8.300 nan 0.000 0.500 81 c N 0.821 119.460 118.600 0.065 0.000 2.693 81 c HA 0.616 5.191 4.570 0.008 0.000 0.286 81 c C 1.231 175.305 174.090 -0.027 0.000 1.277 81 c CA -0.496 55.818 56.329 -0.024 0.000 1.705 81 c CB -2.246 40.305 42.510 0.067 0.000 1.879 81 c HN 0.427 nan 8.230 nan 0.000 0.607 82 A N 1.570 124.378 122.820 -0.021 0.000 2.520 82 A HA 0.341 4.666 4.320 0.008 0.000 0.245 82 A C 0.657 178.221 177.584 -0.034 0.000 1.072 82 A CA 0.287 52.320 52.037 -0.005 0.000 0.761 82 A CB -0.298 18.706 19.000 0.007 0.000 1.004 82 A HN 0.730 nan 8.150 nan 0.000 0.499 83 N N -0.525 118.165 118.700 -0.015 0.000 2.725 83 N HA -0.156 4.589 4.740 0.008 0.000 0.249 83 N C -0.054 175.434 175.510 -0.036 0.000 1.103 83 N CA 1.822 54.857 53.050 -0.026 0.000 0.707 83 N CB -1.301 37.168 38.487 -0.029 0.000 1.043 83 N HN 1.038 nan 8.380 nan 0.000 0.553 84 T N -2.726 111.807 114.554 -0.035 0.000 2.649 84 T HA 0.670 5.025 4.350 0.008 0.000 0.305 84 T C -1.268 173.425 174.700 -0.012 0.000 1.409 84 T CA 0.039 62.116 62.100 -0.038 0.000 1.021 84 T CB 0.950 69.761 68.868 -0.095 0.000 1.726 84 T HN 0.196 nan 8.240 nan 0.000 0.475 85 T N -0.672 113.866 114.554 -0.026 0.000 2.912 85 T HA 0.764 5.119 4.350 0.008 0.000 0.288 85 T C -0.631 174.075 174.700 0.011 0.000 1.030 85 T CA -0.624 61.493 62.100 0.027 0.000 1.020 85 T CB 0.972 69.850 68.868 0.016 0.000 1.056 85 T HN 0.710 nan 8.240 nan 0.000 0.480 86 c N 1.998 120.630 118.600 0.054 0.000 2.712 86 c HA 0.790 5.365 4.570 0.008 0.000 0.308 86 c C -0.594 173.537 174.090 0.069 0.000 1.201 86 c CA -0.786 55.587 56.329 0.073 0.000 1.554 86 c CB 0.898 43.471 42.510 0.105 0.000 2.117 86 c HN 0.912 nan 8.230 nan 0.000 0.480 87 L N 2.971 124.246 121.223 0.086 0.000 2.370 87 L HA 0.608 4.953 4.340 0.008 0.000 0.266 87 L C -0.608 176.333 176.870 0.119 0.000 1.002 87 L CA -0.588 54.302 54.840 0.083 0.000 0.818 87 L CB 1.618 43.710 42.059 0.054 0.000 1.325 87 L HN 0.531 nan 8.230 nan 0.000 0.418 88 I N 1.562 122.211 120.570 0.132 0.000 2.281 88 I HA 0.062 4.237 4.170 0.008 0.000 0.293 88 I C 1.260 177.497 176.117 0.199 0.000 1.085 88 I CA -0.040 61.343 61.300 0.139 0.000 1.257 88 I CB 1.395 39.407 38.000 0.019 0.000 1.430 88 I HN 0.800 nan 8.210 nan 0.000 0.489 89 T N 4.313 118.952 114.554 0.142 0.000 2.896 89 T HA 0.209 4.564 4.350 0.008 0.000 0.263 89 T C 0.697 175.459 174.700 0.102 0.000 1.050 89 T CA 0.759 62.933 62.100 0.123 0.000 1.140 89 T CB 0.192 69.095 68.868 0.059 0.000 0.877 89 T HN 0.348 nan 8.240 nan 0.000 0.457 90 I N 0.481 121.019 120.570 -0.053 0.000 2.722 90 I HA 0.465 4.640 4.170 0.008 0.000 0.295 90 I C -1.229 174.656 176.117 -0.387 0.000 1.161 90 I CA -1.252 59.892 61.300 -0.260 0.000 1.032 90 I CB 2.964 40.638 38.000 -0.542 0.000 1.244 90 I HN 0.033 nan 8.210 nan 0.000 0.421 91 I N 5.484 125.849 120.570 -0.341 0.000 2.405 91 I HA 0.287 4.461 4.170 0.008 0.000 0.280 91 I C -0.826 175.289 176.117 -0.004 0.000 1.027 91 I CA -0.626 60.566 61.300 -0.180 0.000 1.161 91 I CB 0.659 38.501 38.000 -0.263 0.000 1.300 91 I HN 0.370 nan 8.210 nan 0.000 0.463 92 Y N 3.383 123.817 120.300 0.225 0.000 2.480 92 Y HA 0.037 4.592 4.550 0.008 0.000 0.338 92 Y C 0.753 176.893 175.900 0.401 0.000 1.220 92 Y CA -0.183 58.083 58.100 0.277 0.000 1.430 92 Y CB 0.218 38.739 38.460 0.102 0.000 1.311 92 Y HN 0.473 nan 8.280 nan 0.000 0.575 93 D N 2.011 122.855 120.400 0.741 0.000 2.316 93 D HA 0.090 4.735 4.640 0.008 0.000 0.245 93 D C 0.182 176.554 176.300 0.121 0.000 1.171 93 D CA -0.079 54.039 54.000 0.196 0.000 0.856 93 D CB 0.927 41.759 40.800 0.053 0.000 1.090 93 D HN 0.594 nan 8.370 nan 0.000 0.476 94 Q N 1.749 121.487 119.800 -0.103 0.000 2.435 94 Q HA -0.069 4.276 4.340 0.008 0.000 0.207 94 Q C 1.796 177.694 176.000 -0.170 0.000 0.956 94 Q CA 0.733 56.307 55.803 -0.382 0.000 0.917 94 Q CB 0.151 28.445 28.738 -0.740 0.000 0.997 94 Q HN 0.641 nan 8.270 nan 0.000 0.497 95 S N -0.874 114.823 115.700 -0.006 0.000 2.423 95 S HA -0.007 4.468 4.470 0.008 0.000 0.231 95 S C 1.627 176.179 174.600 -0.080 0.000 1.014 95 S CA 0.952 59.145 58.200 -0.012 0.000 0.965 95 S CB 0.063 63.315 63.200 0.087 0.000 0.785 95 S HN 0.513 nan 8.310 nan 0.000 0.495 96 G N 1.259 110.046 108.800 -0.022 0.000 2.218 96 G HA2 -0.247 3.717 3.960 0.008 0.000 0.216 96 G HA3 -0.247 3.717 3.960 0.008 0.000 0.216 96 G C 0.600 175.494 174.900 -0.011 0.000 0.994 96 G CA 0.187 45.286 45.100 -0.002 0.000 0.637 96 G HN 0.553 nan 8.290 nan 0.000 0.505 97 N N 0.908 119.591 118.700 -0.029 0.000 2.512 97 N HA 0.308 5.053 4.740 0.008 0.000 0.183 97 N C 1.718 177.173 175.510 -0.092 0.000 1.073 97 N CA 0.735 53.759 53.050 -0.043 0.000 0.911 97 N CB -0.109 38.357 38.487 -0.036 0.000 0.964 97 N HN 1.309 nan 8.380 nan 0.000 0.447 98 G N 1.346 110.047 108.800 -0.166 0.000 2.176 98 G HA2 -0.247 3.718 3.960 0.008 0.000 0.252 98 G HA3 -0.247 3.718 3.960 0.008 0.000 0.252 98 G C -0.238 174.345 174.900 -0.527 0.000 1.024 98 G CA -0.270 44.570 45.100 -0.433 0.000 0.755 98 G HN 0.339 nan 8.290 nan 0.000 0.507 99 N N 1.593 120.124 118.700 -0.281 0.000 3.259 99 N HA 0.119 4.863 4.740 0.008 0.000 0.308 99 N C 0.272 175.850 175.510 0.114 0.000 1.334 99 N CA 0.030 53.037 53.050 -0.073 0.000 1.202 99 N CB -0.054 38.447 38.487 0.022 0.000 1.485 99 N HN 0.499 nan 8.380 nan 0.000 0.549 100 H N 0.370 119.572 119.070 0.219 0.000 2.790 100 H HA 0.145 4.706 4.556 0.008 0.000 0.358 100 H C 0.706 176.094 175.328 0.100 0.000 1.103 100 H CA 0.105 56.282 56.048 0.215 0.000 1.426 100 H CB 1.352 31.242 29.762 0.213 0.000 1.424 100 H HN 0.124 nan 8.280 nan 0.000 0.599 101 L N 2.834 124.124 121.223 0.113 0.000 2.275 101 L HA 0.281 4.626 4.340 0.008 0.000 0.288 101 L C 0.768 177.696 176.870 0.096 0.000 1.046 101 L CA -0.482 54.353 54.840 -0.008 0.000 0.805 101 L CB 1.193 43.095 42.059 -0.262 0.000 1.193 101 L HN 0.714 nan 8.230 nan 0.000 0.426 102 T N -0.865 113.791 114.554 0.170 0.000 2.888 102 T HA 0.260 4.614 4.350 0.008 0.000 0.288 102 T C -0.339 174.460 174.700 0.166 0.000 1.063 102 T CA -0.924 61.296 62.100 0.199 0.000 1.010 102 T CB 1.366 70.308 68.868 0.123 0.000 1.214 102 T HN 0.502 nan 8.240 nan 0.000 0.533 103 Q N 0.636 120.474 119.800 0.063 0.000 2.478 103 Q HA 0.297 4.641 4.340 0.008 0.000 0.323 103 Q C 0.186 176.234 176.000 0.079 0.000 1.087 103 Q CA -0.266 55.506 55.803 -0.051 0.000 1.056 103 Q CB -0.063 28.661 28.738 -0.023 0.000 1.018 103 Q HN 0.871 nan 8.270 nan 0.000 0.387 104 A N 7.251 130.041 122.820 -0.050 0.000 2.520 104 A HA 0.312 4.637 4.320 0.008 0.000 0.245 104 A C -2.189 175.357 177.584 -0.062 0.000 1.072 104 A CA -1.005 51.009 52.037 -0.039 0.000 0.761 104 A CB 0.061 19.006 19.000 -0.092 0.000 1.004 104 A HN 0.619 nan 8.150 nan 0.000 0.499 105 P HA 0.374 nan 4.420 nan 0.000 0.280 105 P C -2.844 174.209 177.300 -0.412 0.000 1.272 105 P CA -1.889 60.800 63.100 -0.687 0.000 0.819 105 P CB 0.576 31.941 31.700 -0.558 0.000 1.122 106 P HA 0.205 nan 4.420 nan 0.000 0.272 106 P C 0.087 177.297 177.300 -0.150 0.000 1.230 106 P CA 0.484 63.461 63.100 -0.205 0.000 0.788 106 P CB 0.627 32.221 31.700 -0.175 0.000 0.949 107 G N 0.012 108.764 108.800 -0.081 0.000 3.255 107 G HA2 0.376 4.341 3.960 0.008 0.000 0.161 107 G HA3 0.376 4.341 3.960 0.008 0.000 0.161 107 G C 1.086 175.929 174.900 -0.095 0.000 1.173 107 G CA 0.258 45.311 45.100 -0.079 0.000 1.106 107 G HN 0.438 nan 8.290 nan 0.000 0.650 108 G N -0.394 108.338 108.800 -0.113 0.000 2.450 108 G HA2 0.136 4.101 3.960 0.008 0.000 0.220 108 G HA3 0.136 4.101 3.960 0.008 0.000 0.220 108 G C 0.185 174.815 174.900 -0.449 0.000 1.130 108 G CA 0.728 45.662 45.100 -0.277 0.000 0.760 108 G HN 0.193 nan 8.290 nan 0.000 0.557 109 F N 0.145 120.077 119.950 -0.030 0.000 2.546 109 F HA 0.427 4.959 4.527 0.009 0.000 0.320 109 F C -0.394 175.385 175.800 -0.035 0.000 1.076 109 F CA -1.383 56.605 58.000 -0.020 0.000 0.928 109 F CB 1.834 40.832 39.000 -0.003 0.000 1.189 109 F HN -0.175 nan 8.300 nan 0.000 0.465 110 D N 0.836 121.341 120.400 0.175 0.000 2.264 110 D HA 0.373 5.017 4.640 0.008 0.000 0.249 110 D C 0.340 176.689 176.300 0.081 0.000 1.070 110 D CA 0.022 54.068 54.000 0.077 0.000 0.912 110 D CB 1.741 42.574 40.800 0.054 0.000 1.193 110 D HN 0.697 nan 8.370 nan 0.000 0.427 111 G N 0.586 109.409 108.800 0.039 0.000 2.588 111 G HA2 0.295 4.260 3.960 0.008 0.000 0.281 111 G HA3 0.295 4.260 3.960 0.008 0.000 0.281 111 G C -1.703 173.229 174.900 0.053 0.000 1.236 111 G CA -0.823 44.301 45.100 0.041 0.000 0.969 111 G HN 0.291 nan 8.290 nan 0.000 0.504 112 P HA 0.086 nan 4.420 nan 0.000 0.251 112 P C -0.005 177.319 177.300 0.040 0.000 1.223 112 P CA 0.266 63.404 63.100 0.063 0.000 0.796 112 P CB 0.652 32.412 31.700 0.101 0.000 1.068 113 D N 0.339 120.764 120.400 0.042 0.000 2.451 113 D HA 0.101 4.746 4.640 0.008 0.000 0.259 113 D C -0.006 176.320 176.300 0.044 0.000 1.201 113 D CA 0.071 54.086 54.000 0.024 0.000 1.028 113 D CB 0.802 41.617 40.800 0.026 0.000 1.095 113 D HN -0.127 nan 8.370 nan 0.000 0.539 114 T N 1.704 116.267 114.554 0.015 0.000 2.891 114 T HA -0.050 4.304 4.350 0.008 0.000 0.296 114 T C 0.067 174.836 174.700 0.115 0.000 1.025 114 T CA 0.269 62.381 62.100 0.021 0.000 1.149 114 T CB 0.064 68.910 68.868 -0.036 0.000 1.007 114 T HN 0.350 nan 8.240 nan 0.000 0.528 115 D N 1.832 122.287 120.400 0.092 0.000 2.911 115 D HA -0.229 4.416 4.640 0.008 0.000 0.227 115 D C 1.193 177.566 176.300 0.121 0.000 1.164 115 D CA 1.685 55.757 54.000 0.121 0.000 0.782 115 D CB -1.417 39.486 40.800 0.172 0.000 1.094 115 D HN 1.213 nan 8.370 nan 0.000 0.425 116 G N -1.422 107.434 108.800 0.093 0.000 2.176 116 G HA2 -0.374 3.590 3.960 0.008 0.000 0.253 116 G HA3 -0.374 3.590 3.960 0.008 0.000 0.253 116 G C 0.233 175.139 174.900 0.010 0.000 0.979 116 G CA 0.326 45.447 45.100 0.034 0.000 0.641 116 G HN 0.432 nan 8.290 nan 0.000 0.530 117 Y N 1.582 121.866 120.300 -0.026 0.000 2.330 117 Y HA 0.436 4.991 4.550 0.008 0.000 0.341 117 Y C 1.127 176.997 175.900 -0.051 0.000 1.278 117 Y CA 0.133 58.207 58.100 -0.043 0.000 1.453 117 Y CB 0.483 38.910 38.460 -0.055 0.000 1.342 117 Y HN 0.107 nan 8.280 nan 0.000 0.590 118 D N 0.408 120.858 120.400 0.083 0.000 2.348 118 D HA 0.114 4.759 4.640 0.008 0.000 0.249 118 D C -0.462 175.818 176.300 -0.033 0.000 1.110 118 D CA -0.358 53.641 54.000 -0.000 0.000 0.967 118 D CB 0.455 41.216 40.800 -0.064 0.000 1.139 118 D HN 0.424 nan 8.370 nan 0.000 0.466 119 N N 0.234 118.903 118.700 -0.052 0.000 2.482 119 N HA 0.177 4.922 4.740 0.008 0.000 0.260 119 N C 0.004 175.413 175.510 -0.169 0.000 1.236 119 N CA -0.167 52.840 53.050 -0.072 0.000 0.938 119 N CB 0.740 39.213 38.487 -0.023 0.000 1.128 119 N HN 0.264 nan 8.380 nan 0.000 0.448 120 L N 0.877 122.015 121.223 -0.141 0.000 2.421 120 L HA 0.440 4.785 4.340 0.008 0.000 0.263 120 L C 0.837 177.700 176.870 -0.012 0.000 1.122 120 L CA -0.807 53.938 54.840 -0.158 0.000 0.804 120 L CB 0.812 42.846 42.059 -0.042 0.000 1.150 120 L HN 0.490 nan 8.230 nan 0.000 0.457 121 A N 1.517 124.424 122.820 0.145 0.000 2.302 121 A HA 0.416 4.741 4.320 0.008 0.000 0.285 121 A C 0.127 177.785 177.584 0.122 0.000 1.105 121 A CA -0.278 51.859 52.037 0.167 0.000 0.816 121 A CB 1.033 20.196 19.000 0.271 0.000 1.067 121 A HN 0.678 nan 8.150 nan 0.000 0.489 122 S N 0.427 116.179 115.700 0.087 0.000 2.584 122 S HA 0.344 4.819 4.470 0.008 0.000 0.270 122 S C 1.066 175.686 174.600 0.032 0.000 1.346 122 S CA 0.121 58.351 58.200 0.049 0.000 1.018 122 S CB 0.750 63.957 63.200 0.011 0.000 0.899 122 S HN 1.583 nan 8.310 nan 0.000 0.542 123 A N 2.985 125.801 122.820 -0.007 0.000 2.275 123 A HA 0.301 4.626 4.320 0.008 0.000 0.212 123 A C 1.359 178.809 177.584 -0.224 0.000 1.201 123 A CA 0.311 52.297 52.037 -0.085 0.000 0.843 123 A CB -0.590 18.377 19.000 -0.055 0.000 0.873 123 A HN 1.055 nan 8.150 nan 0.000 0.492 124 I N -5.510 114.988 120.570 -0.120 0.000 3.966 124 I HA 0.422 4.597 4.170 0.008 0.000 0.324 124 I C 1.089 177.219 176.117 0.022 0.000 1.517 124 I CA 0.305 61.564 61.300 -0.068 0.000 1.117 124 I CB 0.287 38.263 38.000 -0.041 0.000 1.190 124 I HN -0.031 nan 8.210 nan 0.000 0.466 125 G N 1.443 110.215 108.800 -0.047 0.000 2.712 125 G HA2 0.384 4.349 3.960 0.008 0.000 0.212 125 G HA3 0.384 4.349 3.960 0.008 0.000 0.212 125 G C 0.747 175.536 174.900 -0.184 0.000 1.142 125 G CA 0.662 45.570 45.100 -0.320 0.000 0.789 125 G HN 0.553 nan 8.290 nan 0.000 0.535 126 A N 1.096 124.020 122.820 0.173 0.000 3.355 126 A HA 0.609 4.933 4.320 0.008 0.000 0.290 126 A C -2.687 175.144 177.584 0.412 0.000 0.973 126 A CA -0.994 51.239 52.037 0.327 0.000 0.933 126 A CB 0.995 20.198 19.000 0.339 0.000 1.138 126 A HN 0.131 nan 8.150 nan 0.000 0.490 127 P HA 0.406 nan 4.420 nan 0.000 0.271 127 P C -0.003 177.394 177.300 0.162 0.000 1.216 127 P CA 0.286 63.480 63.100 0.156 0.000 0.776 127 P CB 1.666 33.443 31.700 0.128 0.000 0.881 128 V N -0.823 119.116 119.914 0.042 0.000 3.203 128 V HA 0.863 4.988 4.120 0.008 0.000 0.305 128 V C -0.798 175.244 176.094 -0.087 0.000 1.361 128 V CA -0.891 61.444 62.300 0.059 0.000 1.066 128 V CB 1.546 33.430 31.823 0.103 0.000 1.085 128 V HN 0.720 nan 8.190 nan 0.000 0.456 129 T N -0.240 114.238 114.554 -0.127 0.000 2.916 129 T HA 0.792 5.147 4.350 0.008 0.000 0.298 129 T C -1.362 173.160 174.700 -0.297 0.000 1.031 129 T CA -0.434 61.562 62.100 -0.174 0.000 0.993 129 T CB 1.457 70.261 68.868 -0.107 0.000 1.045 129 T HN 0.799 nan 8.240 nan 0.000 0.454 130 L N 3.610 124.633 121.223 -0.333 0.000 2.294 130 L HA 0.533 4.878 4.340 0.008 0.000 0.283 130 L C 0.671 177.391 176.870 -0.251 0.000 1.015 130 L CA 0.005 54.584 54.840 -0.436 0.000 0.831 130 L CB 0.651 42.397 42.059 -0.521 0.000 1.217 130 L HN 0.988 nan 8.230 nan 0.000 0.420 131 N N 3.307 121.881 118.700 -0.210 0.000 2.727 131 N HA -0.216 4.529 4.740 0.008 0.000 0.249 131 N C 1.010 176.459 175.510 -0.102 0.000 1.048 131 N CA 1.415 54.386 53.050 -0.132 0.000 0.714 131 N CB -0.745 37.673 38.487 -0.114 0.000 0.959 131 N HN 1.062 nan 8.380 nan 0.000 0.544 132 G N -1.677 107.061 108.800 -0.102 0.000 2.253 132 G HA2 -0.341 3.624 3.960 0.008 0.000 0.251 132 G HA3 -0.341 3.624 3.960 0.008 0.000 0.251 132 G C -0.123 174.734 174.900 -0.072 0.000 0.998 132 G CA 0.494 45.551 45.100 -0.072 0.000 0.621 132 G HN 0.626 nan 8.290 nan 0.000 0.524 133 Q N 0.791 120.536 119.800 -0.091 0.000 2.274 133 Q HA 0.476 4.821 4.340 0.008 0.000 0.256 133 Q C 0.293 176.233 176.000 -0.100 0.000 0.927 133 Q CA -0.410 55.346 55.803 -0.077 0.000 0.939 133 Q CB 1.511 30.209 28.738 -0.067 0.000 1.201 133 Q HN 0.373 nan 8.270 nan 0.000 0.426 134 K N 1.425 121.774 120.400 -0.084 0.000 2.382 134 K HA 0.389 4.714 4.320 0.008 0.000 0.275 134 K C -1.021 175.490 176.600 -0.148 0.000 1.009 134 K CA 0.111 56.321 56.287 -0.129 0.000 0.970 134 K CB 0.415 32.846 32.500 -0.115 0.000 0.934 134 K HN 0.699 nan 8.250 nan 0.000 0.479 135 A N 3.570 126.248 122.820 -0.237 0.000 2.599 135 A HA 0.549 4.874 4.320 0.008 0.000 0.290 135 A C -2.092 175.329 177.584 -0.271 0.000 1.101 135 A CA -0.752 51.194 52.037 -0.152 0.000 0.674 135 A CB 0.809 19.785 19.000 -0.039 0.000 1.277 135 A HN 0.615 nan 8.150 nan 0.000 0.419 136 Y N -0.233 120.172 120.300 0.175 0.000 2.391 136 Y HA 0.587 5.143 4.550 0.010 0.000 0.341 136 Y C 0.926 176.925 175.900 0.164 0.000 0.965 136 Y CA 0.061 58.261 58.100 0.166 0.000 1.067 136 Y CB 2.373 40.898 38.460 0.109 0.000 1.199 136 Y HN 1.000 nan 8.280 nan 0.000 0.450 137 G N 0.827 109.875 108.800 0.413 0.000 2.557 137 G HA2 0.513 4.478 3.960 0.008 0.000 0.302 137 G HA3 0.513 4.478 3.960 0.008 0.000 0.302 137 G C -1.299 173.647 174.900 0.077 0.000 1.311 137 G CA -0.799 44.448 45.100 0.245 0.000 1.030 137 G HN 0.389 nan 8.290 nan 0.000 0.509 138 V N 0.754 120.659 119.914 -0.015 0.000 2.288 138 V HA 0.231 4.356 4.120 0.008 0.000 0.266 138 V C -0.718 175.422 176.094 0.078 0.000 1.048 138 V CA -0.510 61.814 62.300 0.039 0.000 0.842 138 V CB 0.336 32.176 31.823 0.028 0.000 1.064 138 V HN 0.494 nan 8.190 nan 0.000 0.472 139 F N 6.290 126.219 119.950 -0.035 0.000 2.438 139 F HA 0.497 5.028 4.527 0.006 0.000 0.360 139 F C 0.422 176.223 175.800 0.002 0.000 1.118 139 F CA -0.193 57.778 58.000 -0.047 0.000 1.164 139 F CB 0.590 39.496 39.000 -0.157 0.000 1.131 139 F HN 0.370 nan 8.300 nan 0.000 0.527 140 M N 6.460 125.978 119.600 -0.137 0.000 2.066 140 M HA 0.270 4.755 4.480 0.008 0.000 0.340 140 M C -0.078 176.087 176.300 -0.224 0.000 1.053 140 M CA -0.571 54.694 55.300 -0.058 0.000 0.983 140 M CB 1.338 34.006 32.600 0.113 0.000 1.520 140 M HN 0.569 nan 8.290 nan 0.000 0.428 141 S N 2.824 118.417 115.700 -0.179 0.000 2.652 141 S HA 0.598 5.073 4.470 0.008 0.000 0.270 141 S C -2.703 171.738 174.600 -0.265 0.000 1.243 141 S CA -1.581 56.387 58.200 -0.387 0.000 0.999 141 S CB 0.280 63.008 63.200 -0.786 0.000 0.973 141 S HN 0.357 nan 8.310 nan 0.000 0.544 142 P HA 0.225 nan 4.420 nan 0.000 0.261 142 P C 0.985 178.329 177.300 0.074 0.000 1.183 142 P CA 1.463 64.546 63.100 -0.028 0.000 0.761 142 P CB 0.026 31.762 31.700 0.061 0.000 0.785 143 G N 1.580 110.411 108.800 0.052 0.000 2.201 143 G HA2 -0.175 3.790 3.960 0.008 0.000 0.212 143 G HA3 -0.175 3.790 3.960 0.008 0.000 0.212 143 G C 0.259 175.171 174.900 0.020 0.000 0.994 143 G CA -0.189 44.952 45.100 0.069 0.000 0.644 143 G HN 0.562 nan 8.290 nan 0.000 0.508 144 T N 0.690 115.240 114.554 -0.008 0.000 2.909 144 T HA 0.659 5.014 4.350 0.008 0.000 0.286 144 T C 0.417 175.065 174.700 -0.088 0.000 1.002 144 T CA 0.557 62.622 62.100 -0.057 0.000 1.074 144 T CB 1.804 70.657 68.868 -0.025 0.000 0.984 144 T HN 1.579 nan 8.240 nan 0.000 0.495 145 G N 1.100 109.761 108.800 -0.232 0.000 2.655 145 G HA2 0.531 4.496 3.960 0.008 0.000 0.296 145 G HA3 0.531 4.496 3.960 0.008 0.000 0.296 145 G C -2.303 172.326 174.900 -0.451 0.000 1.485 145 G CA -0.716 44.251 45.100 -0.221 0.000 0.869 145 G HN 0.529 nan 8.290 nan 0.000 0.540 146 Y N 0.067 120.304 120.300 -0.104 0.000 2.536 146 Y HA 0.896 5.451 4.550 0.008 0.000 0.347 146 Y C 0.540 176.365 175.900 -0.125 0.000 1.000 146 Y CA -0.833 57.199 58.100 -0.114 0.000 1.051 146 Y CB 2.932 41.285 38.460 -0.178 0.000 1.259 146 Y HN 0.783 nan 8.280 nan 0.000 0.468 147 R N 1.505 122.041 120.500 0.059 0.000 2.728 147 R HA 0.392 4.737 4.340 0.008 0.000 0.274 147 R C -2.325 173.983 176.300 0.014 0.000 1.032 147 R CA -0.710 55.387 56.100 -0.005 0.000 0.866 147 R CB 1.697 31.980 30.300 -0.027 0.000 1.263 147 R HN 0.751 nan 8.270 nan 0.000 0.475 148 N N 1.748 120.444 118.700 -0.006 0.000 2.571 148 N HA 0.186 4.931 4.740 0.008 0.000 0.286 148 N C -1.324 174.184 175.510 -0.004 0.000 1.138 148 N CA -0.360 52.698 53.050 0.014 0.000 0.859 148 N CB 1.365 39.868 38.487 0.028 0.000 1.414 148 N HN 0.617 nan 8.380 nan 0.000 0.529 149 N N 1.510 120.210 118.700 -0.000 0.000 2.322 149 N HA 0.021 4.765 4.740 0.008 0.000 0.194 149 N C -0.639 174.868 175.510 -0.005 0.000 1.126 149 N CA 0.439 53.483 53.050 -0.010 0.000 0.845 149 N CB 0.497 38.974 38.487 -0.015 0.000 0.976 149 N HN 0.688 nan 8.380 nan 0.000 0.475 150 E N -0.549 119.652 120.200 0.002 0.000 3.935 150 E HA 0.492 4.847 4.350 0.008 0.000 0.226 150 E C -0.802 175.796 176.600 -0.004 0.000 1.220 150 E CA -0.589 55.811 56.400 0.001 0.000 1.226 150 E CB 0.619 30.323 29.700 0.007 0.000 1.237 150 E HN -0.023 nan 8.360 nan 0.000 0.417 151 A N 1.111 123.926 122.820 -0.009 0.000 2.322 151 A HA 0.577 4.902 4.320 0.008 0.000 0.269 151 A C 0.106 177.681 177.584 -0.016 0.000 1.094 151 A CA -0.186 51.843 52.037 -0.013 0.000 0.807 151 A CB 0.924 19.917 19.000 -0.011 0.000 1.047 151 A HN 0.287 nan 8.150 nan 0.000 0.487 152 T N 0.205 114.747 114.554 -0.020 0.000 2.855 152 T HA 0.581 4.936 4.350 0.008 0.000 0.281 152 T C 1.165 175.855 174.700 -0.016 0.000 1.007 152 T CA 0.644 62.734 62.100 -0.017 0.000 1.009 152 T CB 1.487 70.345 68.868 -0.018 0.000 0.983 152 T HN 2.050 nan 8.240 nan 0.000 0.455 153 G N 2.353 111.147 108.800 -0.011 0.000 2.267 153 G HA2 -0.304 3.661 3.960 0.008 0.000 0.257 153 G HA3 -0.304 3.661 3.960 0.008 0.000 0.257 153 G C 0.462 175.354 174.900 -0.013 0.000 0.998 153 G CA 0.341 45.435 45.100 -0.009 0.000 0.620 153 G HN 1.137 nan 8.290 nan 0.000 0.529 154 T N -0.032 114.510 114.554 -0.019 0.000 2.926 154 T HA 0.637 4.992 4.350 0.008 0.000 0.307 154 T C 0.784 175.472 174.700 -0.021 0.000 1.059 154 T CA 0.434 62.518 62.100 -0.027 0.000 1.122 154 T CB 1.800 70.646 68.868 -0.036 0.000 0.972 154 T HN 1.785 nan 8.240 nan 0.000 0.545 155 A N 2.992 125.800 122.820 -0.020 0.000 2.498 155 A HA 0.530 4.855 4.320 0.008 0.000 0.239 155 A C 0.995 178.568 177.584 -0.019 0.000 1.068 155 A CA -0.169 51.861 52.037 -0.012 0.000 0.766 155 A CB -0.449 18.550 19.000 -0.001 0.000 1.003 155 A HN 1.281 nan 8.150 nan 0.000 0.497 156 T N -0.602 113.942 114.554 -0.017 0.000 2.901 156 T HA 0.775 5.130 4.350 0.008 0.000 0.293 156 T C 0.739 175.420 174.700 -0.031 0.000 1.084 156 T CA 0.306 62.391 62.100 -0.026 0.000 1.008 156 T CB 1.195 70.051 68.868 -0.019 0.000 1.170 156 T HN 2.547 nan 8.240 nan 0.000 0.509 157 G N 1.617 110.387 108.800 -0.051 0.000 2.583 157 G HA2 -0.297 3.668 3.960 0.008 0.000 0.292 157 G HA3 -0.297 3.668 3.960 0.008 0.000 0.292 157 G C 0.208 175.076 174.900 -0.055 0.000 1.203 157 G CA 0.784 45.848 45.100 -0.059 0.000 0.987 157 G HN 1.057 nan 8.290 nan 0.000 0.554 158 D N 1.850 122.230 120.400 -0.034 0.000 2.424 158 D HA 0.287 4.932 4.640 0.008 0.000 0.220 158 D C 0.767 177.068 176.300 0.002 0.000 1.150 158 D CA 0.247 54.235 54.000 -0.019 0.000 0.831 158 D CB -0.102 40.687 40.800 -0.019 0.000 0.981 158 D HN 0.541 nan 8.370 nan 0.000 0.500 159 E N 0.412 120.614 120.200 0.003 0.000 2.415 159 E HA 0.303 4.658 4.350 0.008 0.000 0.262 159 E C 0.023 176.651 176.600 0.045 0.000 1.038 159 E CA -0.219 56.193 56.400 0.019 0.000 0.921 159 E CB 0.940 30.647 29.700 0.012 0.000 0.950 159 E HN 0.211 nan 8.360 nan 0.000 0.438 160 A N 3.219 126.082 122.820 0.072 0.000 2.371 160 A HA 0.289 4.614 4.320 0.008 0.000 0.257 160 A C 0.064 177.716 177.584 0.115 0.000 1.089 160 A CA -0.170 51.950 52.037 0.138 0.000 0.794 160 A CB 0.368 19.480 19.000 0.187 0.000 1.029 160 A HN 0.730 nan 8.150 nan 0.000 0.488 161 E N 0.369 120.648 120.200 0.131 0.000 2.423 161 E HA 0.632 4.987 4.350 0.008 0.000 0.280 161 E C -0.422 176.188 176.600 0.016 0.000 1.030 161 E CA -0.770 55.659 56.400 0.049 0.000 0.812 161 E CB 1.241 30.950 29.700 0.014 0.000 1.313 161 E HN 0.921 nan 8.360 nan 0.000 0.456 162 G N 0.943 109.713 108.800 -0.049 0.000 2.605 162 G HA2 0.768 4.733 3.960 0.008 0.000 0.296 162 G HA3 0.768 4.733 3.960 0.008 0.000 0.296 162 G C -0.598 174.262 174.900 -0.068 0.000 1.304 162 G CA -0.884 44.175 45.100 -0.069 0.000 0.941 162 G HN 0.730 nan 8.290 nan 0.000 0.475 163 M N -0.365 119.251 119.600 0.026 0.000 2.694 163 M HA 0.688 5.173 4.480 0.008 0.000 0.276 163 M C -2.019 174.442 176.300 0.269 0.000 1.167 163 M CA -1.090 54.262 55.300 0.086 0.000 0.849 163 M CB 2.285 34.916 32.600 0.052 0.000 1.705 163 M HN 1.062 nan 8.290 nan 0.000 0.504 164 Y N -0.427 120.006 120.300 0.222 0.000 2.656 164 Y HA 0.961 5.517 4.550 0.009 0.000 0.334 164 Y C -2.231 173.796 175.900 0.212 0.000 1.179 164 Y CA -0.492 57.733 58.100 0.208 0.000 1.050 164 Y CB 1.177 39.749 38.460 0.186 0.000 1.308 164 Y HN 1.302 nan 8.280 nan 0.000 0.456 165 A N 1.338 124.257 122.820 0.165 0.000 2.589 165 A HA 0.675 5.000 4.320 0.008 0.000 0.296 165 A C -2.259 175.370 177.584 0.074 0.000 1.062 165 A CA -0.709 51.261 52.037 -0.112 0.000 0.686 165 A CB 1.513 20.489 19.000 -0.039 0.000 1.282 165 A HN 0.928 nan 8.150 nan 0.000 0.404 166 V N 3.256 123.116 119.914 -0.089 0.000 2.350 166 V HA 0.506 4.631 4.120 0.008 0.000 0.276 166 V C -0.074 176.044 176.094 0.040 0.000 1.028 166 V CA 0.073 62.362 62.300 -0.018 0.000 0.860 166 V CB 0.439 32.151 31.823 -0.184 0.000 0.990 166 V HN 0.733 nan 8.190 nan 0.000 0.453 167 L N 2.908 124.220 121.223 0.148 0.000 2.211 167 L HA 0.708 5.053 4.340 0.008 0.000 0.259 167 L C -0.497 176.512 176.870 0.231 0.000 1.031 167 L CA -0.925 54.018 54.840 0.172 0.000 0.877 167 L CB 1.524 43.677 42.059 0.156 0.000 1.457 167 L HN 0.382 nan 8.230 nan 0.000 0.466 168 D N -0.092 120.379 120.400 0.119 0.000 2.427 168 D HA 0.236 4.881 4.640 0.008 0.000 0.226 168 D C 0.775 177.102 176.300 0.045 0.000 1.076 168 D CA -0.341 53.715 54.000 0.094 0.000 0.849 168 D CB 1.907 42.774 40.800 0.111 0.000 1.052 168 D HN 0.629 nan 8.370 nan 0.000 0.515 169 G N 2.291 111.118 108.800 0.045 0.000 2.708 169 G HA2 -0.174 3.791 3.960 0.008 0.000 0.210 169 G HA3 -0.174 3.791 3.960 0.008 0.000 0.210 169 G C 1.211 176.167 174.900 0.092 0.000 1.141 169 G CA 1.195 46.303 45.100 0.013 0.000 0.788 169 G HN 0.563 nan 8.290 nan 0.000 0.531 170 T N -4.256 110.390 114.554 0.153 0.000 3.023 170 T HA 0.186 4.541 4.350 0.008 0.000 0.253 170 T C 0.612 175.475 174.700 0.271 0.000 1.038 170 T CA -0.232 62.002 62.100 0.223 0.000 0.962 170 T CB -0.063 68.871 68.868 0.109 0.000 1.018 170 T HN 0.353 nan 8.240 nan 0.000 0.521 171 H N 0.802 119.933 119.070 0.101 0.000 2.673 171 H HA 0.515 5.076 4.556 0.007 0.000 0.293 171 H C -1.249 173.977 175.328 -0.171 0.000 1.065 171 H CA -1.068 54.932 56.048 -0.079 0.000 1.236 171 H CB 0.314 29.934 29.762 -0.237 0.000 1.389 171 H HN 0.507 nan 8.280 nan 0.000 0.481 172 Y N 2.596 122.729 120.300 -0.279 0.000 2.814 172 Y HA 0.314 4.868 4.550 0.007 0.000 0.348 172 Y C -1.927 173.855 175.900 -0.197 0.000 1.245 172 Y CA -1.210 56.655 58.100 -0.391 0.000 1.086 172 Y CB 0.649 38.921 38.460 -0.313 0.000 1.373 172 Y HN 0.617 nan 8.280 nan 0.000 0.451 173 N N -1.175 117.511 118.700 -0.023 0.000 3.344 173 N HA 0.292 5.036 4.740 0.008 0.000 0.296 173 N C -1.228 174.400 175.510 0.198 0.000 1.571 173 N CA -0.302 52.746 53.050 -0.003 0.000 0.844 173 N CB 0.485 38.934 38.487 -0.063 0.000 1.718 173 N HN 0.720 nan 8.380 nan 0.000 0.589 174 D N -1.686 118.806 120.400 0.153 0.000 2.368 174 D HA 0.438 5.083 4.640 0.008 0.000 0.218 174 D C -0.047 176.365 176.300 0.187 0.000 1.112 174 D CA -0.371 53.753 54.000 0.207 0.000 0.834 174 D CB -0.079 40.808 40.800 0.145 0.000 0.953 174 D HN 0.722 nan 8.370 nan 0.000 0.505 175 A N -0.212 122.703 122.820 0.159 0.000 2.295 175 A HA 0.503 4.828 4.320 0.008 0.000 0.318 175 A C 0.016 177.726 177.584 0.211 0.000 1.134 175 A CA -0.825 51.290 52.037 0.129 0.000 0.827 175 A CB 0.960 19.996 19.000 0.060 0.000 1.136 175 A HN 0.429 nan 8.150 nan 0.000 0.493 176 C N 1.431 120.845 119.300 0.190 0.000 2.576 176 C HA 0.580 5.045 4.460 0.008 0.000 0.401 176 C C -0.115 174.957 174.990 0.137 0.000 1.314 176 C CA -0.073 59.084 59.018 0.233 0.000 1.855 176 C CB -2.062 25.843 27.740 0.274 0.000 2.537 176 C HN 0.740 nan 8.230 nan 0.000 0.578 177 C N 5.871 125.277 119.300 0.176 0.000 2.931 177 C HA 0.307 4.772 4.460 0.008 0.000 0.370 177 C C -0.741 174.420 174.990 0.285 0.000 1.071 177 C CA -0.720 58.496 59.018 0.330 0.000 1.266 177 C CB 0.913 28.775 27.740 0.204 0.000 1.691 177 C HN 0.853 nan 8.230 nan 0.000 0.511 178 F N 4.083 124.126 119.950 0.154 0.000 2.462 178 F HA 0.423 4.955 4.527 0.008 0.000 0.354 178 F C 0.078 175.878 175.800 -0.001 0.000 1.192 178 F CA 0.382 58.359 58.000 -0.039 0.000 1.173 178 F CB -0.165 38.717 39.000 -0.197 0.000 1.402 178 F HN 0.557 nan 8.300 nan 0.000 0.595 179 D N 3.566 123.778 120.400 -0.313 0.000 2.340 179 D HA 0.321 4.966 4.640 0.008 0.000 0.243 179 D C -1.645 174.505 176.300 -0.249 0.000 0.988 179 D CA -0.097 53.799 54.000 -0.174 0.000 0.959 179 D CB 1.544 42.314 40.800 -0.050 0.000 1.226 179 D HN 0.388 nan 8.370 nan 0.000 0.509 180 Y N -0.139 120.034 120.300 -0.211 0.000 2.298 180 Y HA 0.520 5.076 4.550 0.009 0.000 0.322 180 Y C -0.281 175.573 175.900 -0.077 0.000 1.138 180 Y CA -0.154 57.835 58.100 -0.186 0.000 1.127 180 Y CB 0.975 39.375 38.460 -0.100 0.000 1.178 180 Y HN 0.585 nan 8.280 nan 0.000 0.428 181 G N 4.061 112.485 108.800 -0.626 0.000 2.368 181 G HA2 -0.001 3.963 3.960 0.008 0.000 0.269 181 G HA3 -0.001 3.963 3.960 0.008 0.000 0.269 181 G C -1.731 172.989 174.900 -0.299 0.000 1.291 181 G CA -1.211 43.605 45.100 -0.473 0.000 0.903 181 G HN 0.581 nan 8.290 nan 0.000 0.483 182 N N 1.163 119.752 118.700 -0.185 0.000 2.497 182 N HA 0.609 5.354 4.740 0.008 0.000 0.271 182 N C 0.105 175.562 175.510 -0.089 0.000 1.142 182 N CA 0.949 53.927 53.050 -0.120 0.000 0.965 182 N CB 1.238 39.677 38.487 -0.081 0.000 1.077 182 N HN 1.159 nan 8.380 nan 0.000 0.462 183 A N 2.760 125.536 122.820 -0.073 0.000 2.567 183 A HA 0.477 4.801 4.320 0.008 0.000 0.289 183 A C -0.948 176.622 177.584 -0.024 0.000 1.177 183 A CA -0.668 51.340 52.037 -0.048 0.000 0.694 183 A CB 0.628 19.589 19.000 -0.064 0.000 1.292 183 A HN 0.596 nan 8.150 nan 0.000 0.425 184 E N 0.487 120.681 120.200 -0.010 0.000 2.392 184 E HA 0.292 4.647 4.350 0.008 0.000 0.264 184 E C 1.104 177.693 176.600 -0.018 0.000 1.024 184 E CA 0.741 57.141 56.400 0.001 0.000 0.903 184 E CB 0.589 30.282 29.700 -0.012 0.000 0.963 184 E HN 0.661 nan 8.360 nan 0.000 0.432 185 T N -1.757 112.790 114.554 -0.011 0.000 3.160 185 T HA -0.083 4.272 4.350 0.008 0.000 0.257 185 T C 1.288 175.971 174.700 -0.027 0.000 1.147 185 T CA 0.642 62.731 62.100 -0.018 0.000 1.064 185 T CB -0.047 68.815 68.868 -0.011 0.000 0.949 185 T HN 0.344 nan 8.240 nan 0.000 0.526 186 S N -0.021 115.658 115.700 -0.035 0.000 2.539 186 S HA 0.313 4.788 4.470 0.008 0.000 0.221 186 S C 0.922 175.487 174.600 -0.057 0.000 0.987 186 S CA 0.153 58.325 58.200 -0.046 0.000 0.929 186 S CB -0.239 62.930 63.200 -0.052 0.000 0.832 186 S HN 0.395 nan 8.310 nan 0.000 0.492 187 S N 0.948 116.616 115.700 -0.053 0.000 3.490 187 S HA -0.133 4.342 4.470 0.008 0.000 0.301 187 S C 0.310 174.878 174.600 -0.054 0.000 1.233 187 S CA 1.063 59.231 58.200 -0.054 0.000 0.914 187 S CB -2.586 60.572 63.200 -0.069 0.000 1.047 187 S HN 1.193 nan 8.310 nan 0.000 0.602 188 T N -1.637 112.880 114.554 -0.062 0.000 2.916 188 T HA 0.600 4.955 4.350 0.008 0.000 0.292 188 T C -1.005 173.649 174.700 -0.076 0.000 1.055 188 T CA -0.844 61.210 62.100 -0.077 0.000 1.009 188 T CB 1.944 70.755 68.868 -0.096 0.000 1.118 188 T HN -0.002 nan 8.240 nan 0.000 0.497 189 D N 1.840 122.194 120.400 -0.077 0.000 2.383 189 D HA 0.149 4.794 4.640 0.008 0.000 0.245 189 D C 1.321 177.545 176.300 -0.127 0.000 1.263 189 D CA -0.242 53.714 54.000 -0.073 0.000 0.936 189 D CB 0.458 41.236 40.800 -0.037 0.000 1.053 189 D HN 0.706 nan 8.370 nan 0.000 0.507 190 T N 0.832 115.265 114.554 -0.201 0.000 3.235 190 T HA 0.484 4.839 4.350 0.008 0.000 0.251 190 T C 0.911 175.317 174.700 -0.491 0.000 1.060 190 T CA 0.010 61.885 62.100 -0.375 0.000 0.949 190 T CB -0.259 68.290 68.868 -0.531 0.000 1.020 190 T HN 0.558 nan 8.240 nan 0.000 0.564 191 G N 0.642 109.311 108.800 -0.217 0.000 2.515 191 G HA2 0.388 4.352 3.960 0.008 0.000 0.686 191 G HA3 0.388 4.352 3.960 0.008 0.000 0.686 191 G C -0.233 174.714 174.900 0.078 0.000 1.274 191 G CA -0.662 44.391 45.100 -0.079 0.000 0.874 191 G HN 0.954 nan 8.290 nan 0.000 0.631 192 A N -0.181 122.624 122.820 -0.025 0.000 2.565 192 A HA 0.612 4.937 4.320 0.008 0.000 0.237 192 A C 2.092 179.583 177.584 -0.155 0.000 1.053 192 A CA 2.561 54.485 52.037 -0.190 0.000 0.755 192 A CB -0.183 18.427 19.000 -0.650 0.000 0.980 192 A HN 2.991 nan 8.150 nan 0.000 0.506 193 G N 1.011 109.782 108.800 -0.049 0.000 2.199 193 G HA2 -0.226 3.739 3.960 0.008 0.000 0.254 193 G HA3 -0.226 3.739 3.960 0.008 0.000 0.254 193 G C 0.532 175.345 174.900 -0.145 0.000 0.982 193 G CA 0.564 45.626 45.100 -0.064 0.000 0.632 193 G HN 0.999 nan 8.290 nan 0.000 0.529 194 H N -0.165 118.884 119.070 -0.036 0.000 2.538 194 H HA 0.459 5.019 4.556 0.008 0.000 0.286 194 H C 1.085 176.390 175.328 -0.038 0.000 1.035 194 H CA 0.855 56.879 56.048 -0.039 0.000 1.169 194 H CB 0.087 29.820 29.762 -0.049 0.000 1.417 194 H HN 0.398 nan 8.280 nan 0.000 0.567 195 M N -0.000 119.619 119.600 0.032 0.000 2.578 195 M HA 0.217 4.702 4.480 0.008 0.000 0.276 195 M C -1.085 175.201 176.300 -0.024 0.000 1.245 195 M CA -0.479 54.817 55.300 -0.007 0.000 0.871 195 M CB 3.872 36.458 32.600 -0.025 0.000 1.722 195 M HN -0.022 nan 8.290 nan 0.000 0.473 196 E N 1.414 121.590 120.200 -0.040 0.000 2.683 196 E HA 0.592 4.947 4.350 0.008 0.000 0.389 196 E C -2.182 174.396 176.600 -0.036 0.000 1.040 196 E CA -0.226 56.153 56.400 -0.035 0.000 0.739 196 E CB 1.164 30.852 29.700 -0.021 0.000 1.597 196 E HN 0.773 nan 8.360 nan 0.000 0.381 197 A N 3.626 126.433 122.820 -0.021 0.000 2.566 197 A HA 0.689 5.014 4.320 0.008 0.000 0.292 197 A C -0.680 176.950 177.584 0.077 0.000 1.112 197 A CA -0.736 51.293 52.037 -0.013 0.000 0.707 197 A CB 0.987 19.950 19.000 -0.062 0.000 1.302 197 A HN 0.500 nan 8.150 nan 0.000 0.409 198 I N 0.922 121.562 120.570 0.118 0.000 2.696 198 I HA 0.235 4.410 4.170 0.008 0.000 0.284 198 I C -0.453 175.797 176.117 0.222 0.000 1.129 198 I CA 0.323 61.745 61.300 0.204 0.000 1.410 198 I CB 0.638 38.786 38.000 0.247 0.000 1.399 198 I HN 0.697 nan 8.210 nan 0.000 0.579 199 Y N 6.791 127.182 120.300 0.153 0.000 2.457 199 Y HA 0.655 5.211 4.550 0.009 0.000 0.343 199 Y C -1.779 174.258 175.900 0.228 0.000 0.994 199 Y CA -1.176 57.020 58.100 0.161 0.000 1.031 199 Y CB 1.597 40.129 38.460 0.120 0.000 1.246 199 Y HN 0.426 nan 8.280 nan 0.000 0.449 200 L N 5.940 126.760 121.223 -0.673 0.000 2.482 200 L HA 0.953 5.297 4.340 0.008 0.000 0.269 200 L C -0.702 175.769 176.870 -0.665 0.000 0.967 200 L CA 0.297 54.887 54.840 -0.416 0.000 0.851 200 L CB 1.602 43.628 42.059 -0.055 0.000 1.242 200 L HN 0.935 nan 8.230 nan 0.000 0.404 201 G N 3.112 111.639 108.800 -0.454 0.000 2.321 201 G HA2 0.156 4.121 3.960 0.008 0.000 0.296 201 G HA3 0.156 4.121 3.960 0.008 0.000 0.296 201 G C -1.299 173.641 174.900 0.067 0.000 1.287 201 G CA -0.104 44.912 45.100 -0.140 0.000 0.846 201 G HN 0.785 nan 8.290 nan 0.000 0.508 202 N N -0.262 118.546 118.700 0.181 0.000 2.467 202 N HA 0.211 4.956 4.740 0.008 0.000 0.278 202 N C 0.221 175.993 175.510 0.437 0.000 1.306 202 N CA 0.296 53.387 53.050 0.069 0.000 0.905 202 N CB 1.067 39.403 38.487 -0.252 0.000 1.236 202 N HN 0.604 nan 8.380 nan 0.000 0.509 203 S N 0.550 116.577 115.700 0.546 0.000 2.562 203 S HA 0.155 4.630 4.470 0.008 0.000 0.281 203 S C 0.982 175.800 174.600 0.363 0.000 1.333 203 S CA 0.347 58.773 58.200 0.376 0.000 1.052 203 S CB 0.437 63.834 63.200 0.330 0.000 0.884 203 S HN 0.484 nan 8.310 nan 0.000 0.506 204 T N 0.669 115.308 114.554 0.142 0.000 3.231 204 T HA 0.203 4.558 4.350 0.008 0.000 0.292 204 T C 1.194 175.845 174.700 -0.081 0.000 1.001 204 T CA -0.053 62.038 62.100 -0.015 0.000 0.920 204 T CB -0.204 68.458 68.868 -0.343 0.000 1.140 204 T HN 0.536 nan 8.240 nan 0.000 0.525 205 T N 0.945 115.406 114.554 -0.156 0.000 2.867 205 T HA 0.040 4.395 4.350 0.008 0.000 0.268 205 T C 0.737 175.077 174.700 -0.601 0.000 1.057 205 T CA 0.912 62.707 62.100 -0.508 0.000 1.136 205 T CB -0.053 68.232 68.868 -0.971 0.000 0.874 205 T HN 0.531 nan 8.240 nan 0.000 0.466 206 W N 0.273 121.523 121.300 -0.083 0.000 4.462 206 W HA 0.538 5.203 4.660 0.007 0.000 0.415 206 W C 1.220 177.668 176.519 -0.118 0.000 3.429 206 W CA -0.480 56.767 57.345 -0.164 0.000 1.207 206 W CB -0.710 28.573 29.460 -0.295 0.000 2.118 206 W HN 0.103 nan 8.180 nan 0.000 0.361 207 G N -0.007 108.851 108.800 0.097 0.000 2.488 207 G HA2 0.546 4.511 3.960 0.008 0.000 0.318 207 G HA3 0.546 4.511 3.960 0.008 0.000 0.318 207 G C -1.929 173.010 174.900 0.065 0.000 1.188 207 G CA -0.181 44.899 45.100 -0.033 0.000 0.944 207 G HN 0.331 nan 8.290 nan 0.000 0.495 208 Y N -2.610 117.507 120.300 -0.305 0.000 2.662 208 Y HA 0.664 5.219 4.550 0.007 0.000 0.334 208 Y C 0.165 175.476 175.900 -0.982 0.000 1.185 208 Y CA -1.006 56.624 58.100 -0.785 0.000 1.074 208 Y CB 0.539 38.516 38.460 -0.805 0.000 1.330 208 Y HN 0.917 nan 8.280 nan 0.000 0.458 209 G N 0.610 108.335 108.800 -1.791 0.000 2.736 209 G HA2 0.678 4.643 3.960 0.008 0.000 0.229 209 G HA3 0.678 4.643 3.960 0.008 0.000 0.229 209 G C -0.838 173.830 174.900 -0.387 0.000 1.380 209 G CA -0.684 43.766 45.100 -1.083 0.000 1.040 209 G HN 1.128 nan 8.290 nan 0.000 0.568 210 A N -1.732 121.103 122.820 0.024 0.000 2.340 210 A HA 0.697 5.022 4.320 0.008 0.000 0.268 210 A C 1.080 178.986 177.584 0.536 0.000 1.100 210 A CA 1.004 53.232 52.037 0.319 0.000 0.803 210 A CB -0.254 18.846 19.000 0.167 0.000 1.043 210 A HN 2.601 nan 8.150 nan 0.000 0.488 211 G N 0.937 109.987 108.800 0.416 0.000 2.584 211 G HA2 -0.179 3.785 3.960 0.008 0.000 0.229 211 G HA3 -0.179 3.785 3.960 0.008 0.000 0.229 211 G C 0.006 175.141 174.900 0.392 0.000 1.320 211 G CA 0.303 45.597 45.100 0.324 0.000 0.891 211 G HN 0.706 nan 8.290 nan 0.000 0.573 212 D N 1.883 122.377 120.400 0.156 0.000 2.349 212 D HA 0.415 5.060 4.640 0.008 0.000 0.214 212 D C 1.540 177.625 176.300 -0.358 0.000 1.063 212 D CA 1.969 55.988 54.000 0.032 0.000 0.847 212 D CB 0.269 41.066 40.800 -0.005 0.000 0.933 212 D HN 1.797 nan 8.370 nan 0.000 0.513 213 G N 2.091 110.465 108.800 -0.709 0.000 2.728 213 G HA2 -0.186 3.779 3.960 0.008 0.000 0.294 213 G HA3 -0.186 3.779 3.960 0.008 0.000 0.294 213 G C -2.637 171.714 174.900 -0.915 0.000 1.342 213 G CA -0.807 43.336 45.100 -1.595 0.000 0.866 213 G HN 0.001 nan 8.290 nan 0.000 0.534 214 P HA 0.390 nan 4.420 nan 0.000 0.274 214 P C -0.512 176.275 177.300 -0.855 0.000 1.256 214 P CA -0.062 62.322 63.100 -1.192 0.000 0.795 214 P CB 0.580 31.469 31.700 -1.352 0.000 1.038 215 W N -0.005 121.264 121.300 -0.053 0.000 2.819 215 W HA 0.450 5.116 4.660 0.009 0.000 0.337 215 W C -0.206 176.397 176.519 0.140 0.000 1.077 215 W CA -0.639 56.739 57.345 0.055 0.000 1.226 215 W CB 1.307 30.844 29.460 0.128 0.000 1.419 215 W HN 0.149 nan 8.180 nan 0.000 0.502 216 I N 3.685 124.494 120.570 0.398 0.000 2.352 216 I HA 0.227 4.402 4.170 0.008 0.000 0.290 216 I C 0.300 176.681 176.117 0.439 0.000 1.036 216 I CA 0.165 61.688 61.300 0.372 0.000 1.336 216 I CB 0.444 38.662 38.000 0.364 0.000 1.407 216 I HN 0.178 nan 8.210 nan 0.000 0.497 217 M N 5.441 125.326 119.600 0.475 0.000 2.719 217 M HA 0.539 5.024 4.480 0.008 0.000 0.291 217 M C -1.115 175.398 176.300 0.354 0.000 1.264 217 M CA -1.025 54.524 55.300 0.415 0.000 0.811 217 M CB 2.736 35.549 32.600 0.355 0.000 1.756 217 M HN 0.087 nan 8.290 nan 0.000 0.464 218 V N 0.905 120.979 119.914 0.266 0.000 2.357 218 V HA 0.218 4.343 4.120 0.008 0.000 0.284 218 V C -0.815 175.275 176.094 -0.007 0.000 1.018 218 V CA -0.650 61.738 62.300 0.147 0.000 0.841 218 V CB 1.421 33.309 31.823 0.108 0.000 0.991 218 V HN 0.663 nan 8.190 nan 0.000 0.437 219 D N 5.211 125.599 120.400 -0.019 0.000 2.336 219 D HA 0.289 4.934 4.640 0.008 0.000 0.249 219 D C 0.417 176.650 176.300 -0.112 0.000 1.213 219 D CA -0.010 53.908 54.000 -0.136 0.000 0.870 219 D CB 1.268 41.999 40.800 -0.114 0.000 1.076 219 D HN 0.483 nan 8.370 nan 0.000 0.483 220 M N 2.149 121.680 119.600 -0.114 0.000 2.405 220 M HA 0.100 4.585 4.480 0.008 0.000 0.292 220 M C -0.306 176.057 176.300 0.106 0.000 1.111 220 M CA -0.360 54.943 55.300 0.006 0.000 0.979 220 M CB 0.230 32.839 32.600 0.015 0.000 1.426 220 M HN 0.295 nan 8.290 nan 0.000 0.509 221 E N 1.719 121.888 120.200 -0.053 0.000 7.552 221 E HA -0.191 4.164 4.350 0.008 0.000 0.415 221 E C -0.356 176.204 176.600 -0.067 0.000 0.495 221 E CA 0.485 56.844 56.400 -0.069 0.000 0.933 221 E CB -0.756 28.963 29.700 0.031 0.000 0.951 221 E HN 0.481 nan 8.360 nan 0.000 0.262 222 N N 1.432 120.005 118.700 -0.212 0.000 2.714 222 N HA -0.249 4.495 4.740 0.008 0.000 0.250 222 N C -1.067 174.243 175.510 -0.334 0.000 1.117 222 N CA 1.659 54.623 53.050 -0.144 0.000 0.719 222 N CB -1.496 37.020 38.487 0.048 0.000 1.081 222 N HN 0.665 nan 8.380 nan 0.000 0.557 223 N N -1.088 117.101 118.700 -0.852 0.000 4.711 223 N HA 0.209 4.954 4.740 0.008 0.000 0.175 223 N C -1.627 173.279 175.510 -1.006 0.000 1.031 223 N CA -0.542 51.898 53.050 -1.017 0.000 1.143 223 N CB 0.981 38.880 38.487 -0.979 0.000 1.585 223 N HN -0.050 nan 8.380 nan 0.000 0.817 224 L N 2.768 123.473 121.223 -0.864 0.000 2.287 224 L HA 0.589 4.934 4.340 0.008 0.000 0.287 224 L C -1.056 175.504 176.870 -0.517 0.000 1.022 224 L CA -0.521 53.984 54.840 -0.559 0.000 0.814 224 L CB 0.694 42.471 42.059 -0.470 0.000 1.217 224 L HN 0.405 nan 8.230 nan 0.000 0.420 225 F N 0.794 120.611 119.950 -0.220 0.000 2.427 225 F HA 0.219 4.750 4.527 0.007 0.000 0.346 225 F C 1.142 176.964 175.800 0.037 0.000 1.120 225 F CA -0.388 57.511 58.000 -0.168 0.000 1.033 225 F CB 2.028 40.786 39.000 -0.403 0.000 1.126 225 F HN 0.484 nan 8.300 nan 0.000 0.462 226 S N 0.402 116.221 115.700 0.198 0.000 2.539 226 S HA 0.658 5.133 4.470 0.008 0.000 0.221 226 S C 0.522 175.168 174.600 0.076 0.000 0.987 226 S CA 0.158 58.426 58.200 0.114 0.000 0.929 226 S CB 0.115 63.239 63.200 -0.127 0.000 0.832 226 S HN 0.934 nan 8.310 nan 0.000 0.492 227 G N 0.100 108.969 108.800 0.115 0.000 2.348 227 G HA2 0.525 4.490 3.960 0.008 0.000 0.296 227 G HA3 0.525 4.490 3.960 0.008 0.000 0.296 227 G C 0.447 175.227 174.900 -0.200 0.000 1.258 227 G CA -0.143 44.815 45.100 -0.238 0.000 0.868 227 G HN 0.419 nan 8.290 nan 0.000 0.488 228 A N -0.899 121.743 122.820 -0.297 0.000 1.933 228 A HA 0.190 4.515 4.320 0.008 0.000 0.218 228 A C 0.824 178.458 177.584 0.083 0.000 1.175 228 A CA 1.869 53.859 52.037 -0.077 0.000 0.628 228 A CB -0.450 18.596 19.000 0.076 0.000 0.814 228 A HN 0.514 nan 8.150 nan 0.000 0.444 229 D N 0.027 120.512 120.400 0.141 0.000 2.253 229 D HA 0.355 5.000 4.640 0.008 0.000 0.249 229 D C -0.271 176.231 176.300 0.336 0.000 1.049 229 D CA -0.312 53.854 54.000 0.276 0.000 0.929 229 D CB 0.695 41.589 40.800 0.156 0.000 1.176 229 D HN 0.357 nan 8.370 nan 0.000 0.437 230 E N -0.116 120.281 120.200 0.329 0.000 2.373 230 E HA 0.372 4.727 4.350 0.008 0.000 0.267 230 E C 0.818 177.408 176.600 -0.016 0.000 1.032 230 E CA 0.277 56.690 56.400 0.022 0.000 0.889 230 E CB 0.626 30.137 29.700 -0.315 0.000 0.984 230 E HN 0.603 nan 8.360 nan 0.000 0.425 231 G N 2.402 111.145 108.800 -0.095 0.000 2.496 231 G HA2 -0.345 3.620 3.960 0.008 0.000 0.243 231 G HA3 -0.345 3.620 3.960 0.008 0.000 0.243 231 G C -0.857 173.850 174.900 -0.321 0.000 1.176 231 G CA -0.002 45.040 45.100 -0.097 0.000 0.940 231 G HN 0.589 nan 8.290 nan 0.000 0.573 232 Y N 3.505 123.422 120.300 -0.637 0.000 2.511 232 Y HA 0.505 5.060 4.550 0.008 0.000 0.332 232 Y C 0.352 175.994 175.900 -0.430 0.000 1.177 232 Y CA 0.340 57.899 58.100 -0.901 0.000 1.422 232 Y CB 0.440 38.447 38.460 -0.754 0.000 1.271 232 Y HN 0.514 nan 8.280 nan 0.000 0.550 233 N N 3.515 121.511 118.700 -1.172 0.000 2.549 233 N HA 0.043 4.788 4.740 0.008 0.000 0.290 233 N C 0.045 174.956 175.510 -0.999 0.000 1.122 233 N CA 0.150 52.717 53.050 -0.805 0.000 0.885 233 N CB 1.850 40.109 38.487 -0.380 0.000 1.455 233 N HN 0.733 nan 8.380 nan 0.000 0.521 234 S N -0.042 115.125 115.700 -0.889 0.000 2.469 234 S HA -0.083 4.391 4.470 0.008 0.000 0.238 234 S C 1.733 176.193 174.600 -0.233 0.000 0.998 234 S CA 1.047 58.955 58.200 -0.487 0.000 0.957 234 S CB -0.093 63.019 63.200 -0.147 0.000 0.764 234 S HN 0.600 nan 8.310 nan 0.000 0.514 235 G N 0.679 109.364 108.800 -0.191 0.000 2.650 235 G HA2 0.012 3.977 3.960 0.008 0.000 0.214 235 G HA3 0.012 3.977 3.960 0.008 0.000 0.214 235 G C 0.052 174.902 174.900 -0.084 0.000 1.136 235 G CA 0.177 45.231 45.100 -0.077 0.000 0.789 235 G HN 0.486 nan 8.290 nan 0.000 0.536 236 D N 1.128 121.435 120.400 -0.155 0.000 2.428 236 D HA 0.320 4.965 4.640 0.008 0.000 0.221 236 D C -2.086 174.113 176.300 -0.169 0.000 1.123 236 D CA -2.282 51.622 54.000 -0.160 0.000 0.869 236 D CB 1.929 42.681 40.800 -0.080 0.000 1.032 236 D HN 0.088 nan 8.370 nan 0.000 0.506 237 P HA 0.139 nan 4.420 nan 0.000 0.276 237 P C -0.401 176.935 177.300 0.060 0.000 1.252 237 P CA -0.592 62.419 63.100 -0.149 0.000 0.802 237 P CB 0.885 32.398 31.700 -0.311 0.000 1.035 238 S N 0.619 116.376 115.700 0.095 0.000 2.564 238 S HA 0.341 4.816 4.470 0.008 0.000 0.278 238 S C 0.395 174.896 174.600 -0.164 0.000 1.333 238 S CA -0.208 57.942 58.200 -0.084 0.000 1.048 238 S CB -0.329 62.790 63.200 -0.136 0.000 0.900 238 S HN 0.436 nan 8.310 nan 0.000 0.505 239 I N 2.831 123.267 120.570 -0.222 0.000 2.503 239 I HA 0.253 4.428 4.170 0.008 0.000 0.282 239 I C -0.001 175.933 176.117 -0.304 0.000 1.059 239 I CA -0.093 61.065 61.300 -0.237 0.000 1.081 239 I CB 1.150 39.154 38.000 0.007 0.000 1.210 239 I HN 0.660 nan 8.210 nan 0.000 0.450 240 S N 4.795 120.248 115.700 -0.412 0.000 2.711 240 S HA 0.343 4.818 4.470 0.008 0.000 0.247 240 S C -0.384 174.106 174.600 -0.184 0.000 1.079 240 S CA -0.478 57.562 58.200 -0.267 0.000 1.050 240 S CB -0.450 62.629 63.200 -0.202 0.000 0.885 240 S HN 0.509 nan 8.310 nan 0.000 0.498 241 Y N 1.819 122.121 120.300 0.003 0.000 2.480 241 Y HA 0.373 4.928 4.550 0.008 0.000 0.338 241 Y C 1.902 177.782 175.900 -0.032 0.000 1.220 241 Y CA -0.876 57.231 58.100 0.012 0.000 1.430 241 Y CB 0.425 38.915 38.460 0.051 0.000 1.311 241 Y HN 0.182 nan 8.280 nan 0.000 0.575 242 R N 1.264 121.814 120.500 0.084 0.000 2.117 242 R HA -0.078 4.267 4.340 0.008 0.000 0.243 242 R C -0.877 175.147 176.300 -0.460 0.000 1.143 242 R CA 1.425 57.394 56.100 -0.218 0.000 0.968 242 R CB -0.366 29.738 30.300 -0.326 0.000 0.863 242 R HN 0.493 nan 8.270 nan 0.000 0.444 243 F N -0.627 119.392 119.950 0.116 0.000 2.499 243 F HA 0.411 4.939 4.527 0.001 0.000 0.333 243 F C -0.745 175.089 175.800 0.057 0.000 1.138 243 F CA -1.127 56.884 58.000 0.018 0.000 0.945 243 F CB 2.039 40.955 39.000 -0.140 0.000 1.181 243 F HN -0.390 nan 8.300 nan 0.000 0.435 244 V N 2.248 122.298 119.914 0.227 0.000 2.513 244 V HA 0.488 4.613 4.120 0.008 0.000 0.299 244 V C -0.148 176.036 176.094 0.150 0.000 1.035 244 V CA -0.656 61.770 62.300 0.210 0.000 0.889 244 V CB 2.135 34.079 31.823 0.201 0.000 0.988 244 V HN 0.720 nan 8.190 nan 0.000 0.440 245 T N 4.500 119.129 114.554 0.126 0.000 2.743 245 T HA 0.610 4.965 4.350 0.008 0.000 0.292 245 T C 0.057 174.846 174.700 0.148 0.000 0.972 245 T CA -0.160 62.007 62.100 0.111 0.000 0.967 245 T CB 1.069 69.951 68.868 0.023 0.000 0.926 245 T HN 0.880 nan 8.240 nan 0.000 0.459 246 A N 3.004 125.945 122.820 0.201 0.000 2.273 246 A HA 0.786 5.111 4.320 0.008 0.000 0.315 246 A C 0.029 177.760 177.584 0.245 0.000 1.256 246 A CA -0.830 51.333 52.037 0.210 0.000 0.851 246 A CB 0.492 19.627 19.000 0.225 0.000 1.172 246 A HN 0.940 nan 8.150 nan 0.000 0.508 247 A N 2.841 125.773 122.820 0.185 0.000 2.291 247 A HA 0.686 5.011 4.320 0.008 0.000 0.311 247 A C -0.716 176.964 177.584 0.158 0.000 1.224 247 A CA -0.401 51.753 52.037 0.195 0.000 0.821 247 A CB 0.885 19.955 19.000 0.117 0.000 1.172 247 A HN 0.962 nan 8.150 nan 0.000 0.494 248 V N 3.155 123.177 119.914 0.181 0.000 2.823 248 V HA 0.714 4.838 4.120 0.008 0.000 0.312 248 V C -0.346 175.816 176.094 0.114 0.000 1.072 248 V CA -0.630 61.777 62.300 0.178 0.000 0.937 248 V CB 2.254 34.212 31.823 0.224 0.000 1.013 248 V HN 1.042 nan 8.190 nan 0.000 0.430 249 K N 1.836 122.302 120.400 0.110 0.000 2.551 249 K HA 0.878 5.203 4.320 0.008 0.000 0.269 249 K C -0.706 176.046 176.600 0.253 0.000 0.949 249 K CA -0.895 55.394 56.287 0.004 0.000 0.849 249 K CB 2.684 34.925 32.500 -0.431 0.000 1.411 249 K HN 0.912 nan 8.250 nan 0.000 0.432 250 G N 0.123 109.120 108.800 0.328 0.000 2.731 250 G HA2 0.700 4.665 3.960 0.008 0.000 0.298 250 G HA3 0.700 4.665 3.960 0.008 0.000 0.298 250 G C -1.076 174.085 174.900 0.436 0.000 1.424 250 G CA -0.490 44.884 45.100 0.457 0.000 1.029 250 G HN 0.809 nan 8.290 nan 0.000 0.518 251 G N -0.616 108.368 108.800 0.307 0.000 2.975 251 G HA2 0.759 4.724 3.960 0.008 0.000 0.291 251 G HA3 0.759 4.724 3.960 0.008 0.000 0.291 251 G C -0.190 174.727 174.900 0.028 0.000 1.334 251 G CA 0.103 45.264 45.100 0.101 0.000 0.843 251 G HN 1.538 nan 8.290 nan 0.000 0.548 252 A N 0.228 123.033 122.820 -0.026 0.000 2.507 252 A HA 0.427 4.752 4.320 0.008 0.000 0.281 252 A C 0.730 178.306 177.584 -0.013 0.000 1.154 252 A CA 1.238 53.264 52.037 -0.017 0.000 0.828 252 A CB -0.764 18.217 19.000 -0.031 0.000 1.069 252 A HN 1.432 nan 8.150 nan 0.000 0.522 253 D N 0.437 120.855 120.400 0.030 0.000 2.689 253 D HA -0.185 4.460 4.640 0.008 0.000 0.237 253 D C 0.015 176.372 176.300 0.095 0.000 1.148 253 D CA 2.087 56.125 54.000 0.062 0.000 0.656 253 D CB -1.149 39.670 40.800 0.031 0.000 1.050 253 D HN 1.023 nan 8.370 nan 0.000 0.426 254 K N -0.411 120.082 120.400 0.154 0.000 2.578 254 K HA 0.629 4.954 4.320 0.008 0.000 0.269 254 K C -1.029 175.827 176.600 0.427 0.000 0.941 254 K CA -1.079 55.317 56.287 0.181 0.000 0.847 254 K CB 1.473 33.918 32.500 -0.092 0.000 1.397 254 K HN 0.166 nan 8.250 nan 0.000 0.422 255 W N -0.035 121.396 121.300 0.219 0.000 2.989 255 W HA 0.777 5.442 4.660 0.008 0.000 0.344 255 W C -2.150 174.570 176.519 0.335 0.000 1.233 255 W CA -0.733 56.799 57.345 0.313 0.000 1.187 255 W CB 0.812 30.393 29.460 0.203 0.000 1.443 255 W HN 0.967 nan 8.180 nan 0.000 0.573 256 A N 1.212 124.217 122.820 0.308 0.000 2.612 256 A HA 0.846 5.171 4.320 0.008 0.000 0.293 256 A C -2.088 175.598 177.584 0.171 0.000 1.075 256 A CA -0.965 51.096 52.037 0.040 0.000 0.680 256 A CB 1.722 20.721 19.000 -0.003 0.000 1.279 256 A HN 0.619 nan 8.150 nan 0.000 0.411 257 I N 0.888 121.519 120.570 0.102 0.000 2.466 257 I HA 0.507 4.682 4.170 0.008 0.000 0.289 257 I C -0.355 175.760 176.117 -0.004 0.000 1.026 257 I CA -0.397 61.003 61.300 0.167 0.000 1.078 257 I CB 2.075 40.257 38.000 0.304 0.000 1.249 257 I HN 0.668 nan 8.210 nan 0.000 0.429 258 R N 4.049 124.511 120.500 -0.064 0.000 2.575 258 R HA 0.754 5.099 4.340 0.008 0.000 0.293 258 R C -0.517 175.640 176.300 -0.238 0.000 0.983 258 R CA -0.825 55.121 56.100 -0.257 0.000 0.887 258 R CB 2.606 32.815 30.300 -0.152 0.000 1.184 258 R HN 0.778 nan 8.270 nan 0.000 0.445 259 G N 0.518 109.025 108.800 -0.488 0.000 2.574 259 G HA2 0.838 4.802 3.960 0.008 0.000 0.299 259 G HA3 0.838 4.802 3.960 0.008 0.000 0.299 259 G C -1.543 173.336 174.900 -0.035 0.000 1.298 259 G CA -0.503 44.521 45.100 -0.125 0.000 0.952 259 G HN 0.684 nan 8.290 nan 0.000 0.477 260 A N 0.368 123.250 122.820 0.104 0.000 2.586 260 A HA 0.685 5.009 4.320 0.008 0.000 0.290 260 A C -1.187 176.446 177.584 0.082 0.000 1.086 260 A CA -0.791 51.297 52.037 0.085 0.000 0.665 260 A CB 1.449 20.435 19.000 -0.024 0.000 1.279 260 A HN 0.774 nan 8.150 nan 0.000 0.423 261 N N 0.841 119.435 118.700 -0.178 0.000 2.401 261 N HA 0.364 5.109 4.740 0.008 0.000 0.255 261 N C 1.010 176.423 175.510 -0.162 0.000 1.110 261 N CA 0.427 53.211 53.050 -0.443 0.000 0.949 261 N CB 1.439 39.339 38.487 -0.979 0.000 1.110 261 N HN 0.836 nan 8.380 nan 0.000 0.490 262 A N 3.545 126.343 122.820 -0.037 0.000 2.178 262 A HA -0.018 4.307 4.320 0.008 0.000 0.218 262 A C 1.749 179.289 177.584 -0.073 0.000 1.157 262 A CA 1.595 53.599 52.037 -0.055 0.000 0.689 262 A CB -0.317 18.640 19.000 -0.071 0.000 0.787 262 A HN 0.728 nan 8.150 nan 0.000 0.465 263 A N -1.878 120.912 122.820 -0.050 0.000 2.195 263 A HA 0.491 4.816 4.320 0.008 0.000 0.210 263 A C 0.888 178.428 177.584 -0.073 0.000 1.165 263 A CA 0.944 52.954 52.037 -0.045 0.000 0.806 263 A CB -0.051 18.973 19.000 0.039 0.000 0.847 263 A HN 0.789 nan 8.150 nan 0.000 0.482 264 S N -2.334 113.297 115.700 -0.115 0.000 2.556 264 S HA 0.526 5.001 4.470 0.008 0.000 0.280 264 S C -0.200 174.325 174.600 -0.124 0.000 1.141 264 S CA 0.643 58.778 58.200 -0.108 0.000 0.883 264 S CB 0.452 63.595 63.200 -0.095 0.000 1.103 264 S HN 2.211 nan 8.310 nan 0.000 0.453 265 G N 2.695 111.441 108.800 -0.089 0.000 2.660 265 G HA2 0.049 4.014 3.960 0.008 0.000 0.215 265 G HA3 0.049 4.014 3.960 0.008 0.000 0.215 265 G C -0.111 174.743 174.900 -0.075 0.000 1.345 265 G CA 0.015 45.069 45.100 -0.076 0.000 0.877 265 G HN 2.102 nan 8.290 nan 0.000 0.549 266 S N -1.111 114.553 115.700 -0.060 0.000 2.745 266 S HA 0.814 5.288 4.470 0.008 0.000 0.292 266 S C 0.261 174.825 174.600 -0.061 0.000 1.133 266 S CA -0.779 57.383 58.200 -0.062 0.000 0.998 266 S CB 1.718 64.888 63.200 -0.050 0.000 1.087 266 S HN 0.963 nan 8.310 nan 0.000 0.551 267 L N 1.602 122.778 121.223 -0.079 0.000 2.350 267 L HA 0.445 4.790 4.340 0.008 0.000 0.275 267 L C 0.142 176.944 176.870 -0.114 0.000 1.099 267 L CA -0.273 54.505 54.840 -0.102 0.000 0.808 267 L CB 1.466 43.455 42.059 -0.117 0.000 1.149 267 L HN 0.681 nan 8.230 nan 0.000 0.442 268 S N 0.407 115.997 115.700 -0.185 0.000 2.501 268 S HA 0.406 4.881 4.470 0.008 0.000 0.301 268 S C -0.345 174.024 174.600 -0.385 0.000 1.096 268 S CA -0.623 57.474 58.200 -0.171 0.000 1.063 268 S CB 1.828 65.038 63.200 0.015 0.000 1.042 268 S HN 0.529 nan 8.310 nan 0.000 0.494 269 T N 3.435 117.872 114.554 -0.194 0.000 2.729 269 T HA 0.228 4.583 4.350 0.008 0.000 0.296 269 T C -0.012 174.683 174.700 -0.010 0.000 0.928 269 T CA -0.120 61.872 62.100 -0.180 0.000 1.045 269 T CB 0.103 68.903 68.868 -0.114 0.000 0.902 269 T HN 0.508 nan 8.240 nan 0.000 0.500 270 Y N 1.713 122.025 120.300 0.020 0.000 2.503 270 Y HA 0.323 4.877 4.550 0.006 0.000 0.278 270 Y C 0.264 176.192 175.900 0.047 0.000 1.111 270 Y CA -0.762 57.365 58.100 0.045 0.000 1.270 270 Y CB 0.089 38.605 38.460 0.094 0.000 1.063 270 Y HN 0.678 nan 8.280 nan 0.000 0.548 271 Y N -0.914 119.372 120.300 -0.023 0.000 2.474 271 Y HA 0.531 5.086 4.550 0.007 0.000 0.326 271 Y C -1.232 174.469 175.900 -0.331 0.000 1.160 271 Y CA -1.359 56.603 58.100 -0.230 0.000 1.056 271 Y CB 1.756 39.964 38.460 -0.419 0.000 1.330 271 Y HN -0.296 nan 8.280 nan 0.000 0.447 272 S N 3.721 118.570 115.700 -1.418 0.000 2.652 272 S HA 0.817 5.292 4.470 0.008 0.000 0.273 272 S C -0.688 173.257 174.600 -1.092 0.000 1.172 272 S CA 0.373 58.014 58.200 -0.932 0.000 1.009 272 S CB 0.620 63.565 63.200 -0.425 0.000 1.094 272 S HN 1.703 nan 8.310 nan 0.000 0.471 273 G N 2.377 110.700 108.800 -0.794 0.000 2.344 273 G HA2 0.577 4.542 3.960 0.008 0.000 0.282 273 G HA3 0.577 4.542 3.960 0.008 0.000 0.282 273 G C -0.402 174.486 174.900 -0.021 0.000 1.281 273 G CA -0.038 44.834 45.100 -0.381 0.000 0.877 273 G HN 1.289 nan 8.290 nan 0.000 0.494 274 A N -0.159 122.724 122.820 0.105 0.000 2.429 274 A HA 0.627 4.952 4.320 0.008 0.000 0.242 274 A C 0.920 178.752 177.584 0.414 0.000 1.088 274 A CA 0.034 52.190 52.037 0.198 0.000 0.784 274 A CB 0.108 19.173 19.000 0.108 0.000 1.038 274 A HN 0.655 nan 8.150 nan 0.000 0.501 275 R N 0.267 120.962 120.500 0.324 0.000 2.734 275 R HA 0.181 4.526 4.340 0.008 0.000 0.266 275 R C -2.492 173.840 176.300 0.053 0.000 1.044 275 R CA -1.414 54.805 56.100 0.198 0.000 1.128 275 R CB -0.776 29.557 30.300 0.055 0.000 1.010 275 R HN 0.432 nan 8.270 nan 0.000 0.461 276 P HA -0.061 nan 4.420 nan 0.000 0.264 276 P C -0.296 176.970 177.300 -0.056 0.000 1.193 276 P CA 0.215 63.162 63.100 -0.255 0.000 0.763 276 P CB 0.334 31.464 31.700 -0.951 0.000 0.810 277 D N 3.063 123.334 120.400 -0.215 0.000 2.671 277 D HA 0.093 4.737 4.640 0.008 0.000 0.228 277 D C -1.002 174.976 176.300 -0.538 0.000 1.102 277 D CA 0.287 54.112 54.000 -0.293 0.000 1.044 277 D CB -0.998 39.638 40.800 -0.274 0.000 1.113 277 D HN 0.209 nan 8.370 nan 0.000 0.480 278 Y N -0.646 119.761 120.300 0.178 0.000 2.553 278 Y HA 0.342 4.897 4.550 0.008 0.000 0.347 278 Y C 0.702 176.702 175.900 0.166 0.000 1.019 278 Y CA -1.291 56.944 58.100 0.225 0.000 1.032 278 Y CB 1.349 40.041 38.460 0.387 0.000 1.284 278 Y HN -0.203 nan 8.280 nan 0.000 0.466 279 S N 1.144 116.968 115.700 0.207 0.000 2.546 279 S HA 0.325 4.800 4.470 0.008 0.000 0.290 279 S C 1.080 175.596 174.600 -0.140 0.000 1.290 279 S CA 1.078 59.302 58.200 0.040 0.000 1.069 279 S CB 0.050 63.269 63.200 0.031 0.000 0.846 279 S HN 1.220 nan 8.310 nan 0.000 0.495 280 G N 1.920 110.613 108.800 -0.178 0.000 2.213 280 G HA2 -0.268 3.697 3.960 0.008 0.000 0.236 280 G HA3 -0.268 3.697 3.960 0.008 0.000 0.236 280 G C 0.340 174.979 174.900 -0.436 0.000 0.991 280 G CA 0.085 44.986 45.100 -0.332 0.000 0.629 280 G HN 0.703 nan 8.290 nan 0.000 0.517 281 Y N 0.467 120.774 120.300 0.011 0.000 2.462 281 Y HA 0.474 5.029 4.550 0.009 0.000 0.261 281 Y C 1.137 176.998 175.900 -0.065 0.000 1.146 281 Y CA 0.120 58.193 58.100 -0.046 0.000 1.283 281 Y CB 0.656 39.074 38.460 -0.071 0.000 1.090 281 Y HN 0.314 nan 8.280 nan 0.000 0.526 282 N N 0.957 119.686 118.700 0.049 0.000 2.616 282 N HA 0.235 4.980 4.740 0.008 0.000 0.281 282 N C -2.993 172.515 175.510 -0.004 0.000 1.145 282 N CA -1.329 51.735 53.050 0.024 0.000 0.919 282 N CB 1.380 39.890 38.487 0.039 0.000 1.509 282 N HN -0.200 nan 8.380 nan 0.000 0.537 283 P HA 0.297 nan 4.420 nan 0.000 0.274 283 P C -0.334 176.937 177.300 -0.047 0.000 1.246 283 P CA -0.435 62.651 63.100 -0.023 0.000 0.795 283 P CB 0.695 32.378 31.700 -0.028 0.000 1.006 284 M N 0.341 119.914 119.600 -0.046 0.000 2.163 284 M HA 0.122 4.607 4.480 0.008 0.000 0.305 284 M C 0.513 176.724 176.300 -0.149 0.000 1.166 284 M CA 0.272 55.524 55.300 -0.080 0.000 1.132 284 M CB 0.316 32.888 32.600 -0.047 0.000 1.413 284 M HN 0.309 nan 8.290 nan 0.000 0.478 285 S N 0.539 116.079 115.700 -0.266 0.000 2.617 285 S HA 0.231 4.706 4.470 0.008 0.000 0.237 285 S C -0.328 174.054 174.600 -0.363 0.000 1.142 285 S CA -0.644 57.315 58.200 -0.402 0.000 1.167 285 S CB 0.125 62.838 63.200 -0.811 0.000 1.068 285 S HN 0.460 nan 8.310 nan 0.000 0.470 286 K N 1.419 121.715 120.400 -0.174 0.000 2.469 286 K HA 0.080 4.405 4.320 0.008 0.000 0.274 286 K C 0.660 177.224 176.600 -0.060 0.000 0.983 286 K CA 0.304 56.534 56.287 -0.095 0.000 0.974 286 K CB 0.643 33.109 32.500 -0.056 0.000 0.913 286 K HN 0.371 nan 8.250 nan 0.000 0.493 287 E N 0.605 120.792 120.200 -0.020 0.000 2.473 287 E HA 0.058 4.413 4.350 0.008 0.000 0.204 287 E C 0.855 177.448 176.600 -0.012 0.000 0.994 287 E CA 0.303 56.704 56.400 0.002 0.000 0.945 287 E CB 0.624 30.348 29.700 0.041 0.000 0.990 287 E HN 0.969 nan 8.360 nan 0.000 0.493 288 G N 1.522 110.307 108.800 -0.025 0.000 2.176 288 G HA2 -0.313 3.652 3.960 0.008 0.000 0.253 288 G HA3 -0.313 3.652 3.960 0.008 0.000 0.253 288 G C 0.451 175.329 174.900 -0.037 0.000 0.979 288 G CA 0.106 45.187 45.100 -0.031 0.000 0.641 288 G HN 0.460 nan 8.290 nan 0.000 0.530 289 A N -0.327 122.470 122.820 -0.038 0.000 2.313 289 A HA 0.767 5.092 4.320 0.008 0.000 0.261 289 A C 0.318 177.858 177.584 -0.074 0.000 1.090 289 A CA 0.175 52.185 52.037 -0.044 0.000 0.807 289 A CB 0.422 19.398 19.000 -0.039 0.000 1.055 289 A HN 0.857 nan 8.150 nan 0.000 0.492 290 I N 1.139 121.661 120.570 -0.081 0.000 2.436 290 I HA 0.427 4.601 4.170 0.008 0.000 0.289 290 I C -0.392 175.640 176.117 -0.141 0.000 1.010 290 I CA -0.305 60.913 61.300 -0.136 0.000 1.098 290 I CB 1.512 39.451 38.000 -0.102 0.000 1.266 290 I HN 0.658 nan 8.210 nan 0.000 0.434 291 I N 3.958 124.416 120.570 -0.187 0.000 2.846 291 I HA 0.777 4.951 4.170 0.008 0.000 0.307 291 I C -1.565 174.447 176.117 -0.174 0.000 1.053 291 I CA -1.145 60.065 61.300 -0.151 0.000 1.050 291 I CB 2.520 40.447 38.000 -0.122 0.000 1.239 291 I HN 0.431 nan 8.210 nan 0.000 0.439 292 L N 4.218 125.348 121.223 -0.155 0.000 2.528 292 L HA 0.727 5.072 4.340 0.008 0.000 0.267 292 L C 0.330 177.045 176.870 -0.258 0.000 0.961 292 L CA 0.833 55.538 54.840 -0.225 0.000 0.866 292 L CB 1.570 43.454 42.059 -0.292 0.000 1.248 292 L HN 1.053 nan 8.230 nan 0.000 0.404 293 G N 4.091 112.569 108.800 -0.536 0.000 2.179 293 G HA2 -0.234 3.731 3.960 0.008 0.000 0.260 293 G HA3 -0.234 3.731 3.960 0.008 0.000 0.260 293 G C 0.078 174.893 174.900 -0.141 0.000 0.977 293 G CA 0.745 45.571 45.100 -0.456 0.000 0.641 293 G HN 1.167 nan 8.290 nan 0.000 0.533 294 I N -3.167 117.320 120.570 -0.139 0.000 3.264 294 I HA 0.900 5.075 4.170 0.008 0.000 0.315 294 I C 0.611 176.708 176.117 -0.034 0.000 1.154 294 I CA -1.084 60.188 61.300 -0.047 0.000 0.962 294 I CB 1.394 39.368 38.000 -0.043 0.000 1.265 294 I HN 0.224 nan 8.210 nan 0.000 0.463 295 G N -0.077 108.724 108.800 0.002 0.000 2.502 295 G HA2 0.454 4.419 3.960 0.008 0.000 0.305 295 G HA3 0.454 4.419 3.960 0.008 0.000 0.305 295 G C 0.746 175.640 174.900 -0.010 0.000 1.190 295 G CA -0.316 44.783 45.100 -0.003 0.000 0.933 295 G HN 1.020 nan 8.290 nan 0.000 0.503 296 G N -0.036 108.748 108.800 -0.027 0.000 2.442 296 G HA2 -0.191 3.774 3.960 0.008 0.000 0.219 296 G HA3 -0.191 3.774 3.960 0.008 0.000 0.219 296 G C 1.077 175.975 174.900 -0.004 0.000 1.141 296 G CA 1.492 46.576 45.100 -0.026 0.000 0.763 296 G HN 0.676 nan 8.290 nan 0.000 0.554 297 D N -0.894 119.530 120.400 0.039 0.000 2.325 297 D HA 0.055 4.699 4.640 0.008 0.000 0.225 297 D C 0.881 177.261 176.300 0.134 0.000 1.096 297 D CA -0.376 53.660 54.000 0.062 0.000 0.844 297 D CB -0.611 40.240 40.800 0.084 0.000 0.925 297 D HN 0.222 nan 8.370 nan 0.000 0.513 298 N N -0.600 118.159 118.700 0.098 0.000 2.818 298 N HA -0.197 4.548 4.740 0.008 0.000 0.250 298 N C -1.168 174.427 175.510 0.141 0.000 1.108 298 N CA 0.694 53.797 53.050 0.089 0.000 0.745 298 N CB -1.847 36.673 38.487 0.055 0.000 1.104 298 N HN 0.105 nan 8.380 nan 0.000 0.557 299 S N 1.104 116.888 115.700 0.140 0.000 2.525 299 S HA 0.102 4.577 4.470 0.008 0.000 0.285 299 S C 0.769 175.341 174.600 -0.047 0.000 1.283 299 S CA 0.105 58.268 58.200 -0.061 0.000 1.072 299 S CB 0.160 63.326 63.200 -0.057 0.000 0.867 299 S HN 0.469 nan 8.310 nan 0.000 0.492 300 N N 2.172 120.820 118.700 -0.087 0.000 2.599 300 N HA 0.145 4.890 4.740 0.008 0.000 0.309 300 N C 0.466 175.966 175.510 -0.018 0.000 1.743 300 N CA -0.463 52.571 53.050 -0.026 0.000 0.918 300 N CB 0.700 39.184 38.487 -0.006 0.000 1.339 300 N HN 0.605 nan 8.380 nan 0.000 0.493 301 G N -0.773 108.012 108.800 -0.024 0.000 3.126 301 G HA2 0.399 4.364 3.960 0.008 0.000 0.224 301 G HA3 0.399 4.364 3.960 0.008 0.000 0.224 301 G C 0.487 175.403 174.900 0.027 0.000 1.142 301 G CA 0.166 45.264 45.100 -0.003 0.000 0.759 301 G HN 0.555 nan 8.290 nan 0.000 0.550 302 A N 0.184 123.039 122.820 0.058 0.000 2.271 302 A HA 0.717 5.042 4.320 0.008 0.000 0.288 302 A C 0.064 177.640 177.584 -0.014 0.000 1.094 302 A CA -0.454 51.627 52.037 0.073 0.000 0.828 302 A CB 0.536 19.658 19.000 0.203 0.000 1.091 302 A HN 0.443 nan 8.150 nan 0.000 0.493 303 Q N -0.292 119.394 119.800 -0.191 0.000 2.451 303 Q HA 0.769 5.114 4.340 0.008 0.000 0.281 303 Q C -0.364 174.938 176.000 -1.164 0.000 1.099 303 Q CA -0.669 54.816 55.803 -0.530 0.000 0.806 303 Q CB 2.211 30.634 28.738 -0.524 0.000 1.419 303 Q HN 1.517 nan 8.270 nan 0.000 0.427 304 G N 0.216 107.974 108.800 -1.738 0.000 2.328 304 G HA2 0.452 4.417 3.960 0.008 0.000 0.295 304 G HA3 0.452 4.417 3.960 0.008 0.000 0.295 304 G C -1.566 172.597 174.900 -1.228 0.000 1.413 304 G CA -0.608 43.185 45.100 -2.178 0.000 0.817 304 G HN 0.523 nan 8.290 nan 0.000 0.546 305 T N 0.453 114.608 114.554 -0.665 0.000 2.848 305 T HA 0.578 4.933 4.350 0.008 0.000 0.285 305 T C -1.486 173.139 174.700 -0.124 0.000 0.995 305 T CA -0.208 61.728 62.100 -0.273 0.000 0.970 305 T CB 1.460 70.182 68.868 -0.243 0.000 0.976 305 T HN 0.586 nan 8.240 nan 0.000 0.441 306 F N 3.041 122.856 119.950 -0.225 0.000 2.444 306 F HA 0.511 5.044 4.527 0.011 0.000 0.342 306 F C -0.478 175.137 175.800 -0.308 0.000 1.121 306 F CA -0.736 57.153 58.000 -0.185 0.000 0.997 306 F CB 0.916 39.844 39.000 -0.119 0.000 1.130 306 F HN 0.621 nan 8.300 nan 0.000 0.454 307 Y N 2.695 122.696 120.300 -0.498 0.000 2.559 307 Y HA 0.240 4.796 4.550 0.011 0.000 0.279 307 Y C 0.095 175.726 175.900 -0.448 0.000 1.117 307 Y CA 0.350 58.295 58.100 -0.258 0.000 1.263 307 Y CB 0.252 38.661 38.460 -0.084 0.000 1.230 307 Y HN 0.585 nan 8.280 nan 0.000 0.528 308 E N -1.325 118.383 120.200 -0.820 0.000 2.409 308 E HA 0.586 4.941 4.350 0.008 0.000 0.280 308 E C -0.855 175.213 176.600 -0.886 0.000 1.079 308 E CA -0.893 55.150 56.400 -0.595 0.000 0.840 308 E CB 1.760 31.431 29.700 -0.048 0.000 1.309 308 E HN 0.082 nan 8.360 nan 0.000 0.447 309 G N -0.197 108.297 108.800 -0.511 0.000 2.355 309 G HA2 0.504 4.469 3.960 0.008 0.000 0.296 309 G HA3 0.504 4.469 3.960 0.008 0.000 0.296 309 G C -1.121 173.625 174.900 -0.256 0.000 1.507 309 G CA -0.148 44.527 45.100 -0.708 0.000 0.823 309 G HN 1.272 nan 8.290 nan 0.000 0.569 310 V N -2.155 117.598 119.914 -0.269 0.000 3.206 310 V HA 0.946 5.071 4.120 0.008 0.000 0.305 310 V C -0.583 175.534 176.094 0.039 0.000 1.257 310 V CA -1.326 60.967 62.300 -0.011 0.000 1.057 310 V CB 2.015 33.785 31.823 -0.088 0.000 1.075 310 V HN 0.965 nan 8.190 nan 0.000 0.443 311 M N 2.297 121.870 119.600 -0.045 0.000 2.457 311 M HA 0.717 5.202 4.480 0.008 0.000 0.300 311 M C -0.391 175.814 176.300 -0.158 0.000 1.141 311 M CA -0.316 54.922 55.300 -0.103 0.000 0.901 311 M CB 2.617 35.153 32.600 -0.107 0.000 1.687 311 M HN 1.122 nan 8.290 nan 0.000 0.449 312 T N -1.680 112.762 114.554 -0.187 0.000 2.910 312 T HA 0.639 4.994 4.350 0.008 0.000 0.287 312 T C -0.568 174.084 174.700 -0.080 0.000 1.050 312 T CA -0.832 61.160 62.100 -0.180 0.000 1.011 312 T CB 1.920 70.605 68.868 -0.304 0.000 1.195 312 T HN 0.562 nan 8.240 nan 0.000 0.540 313 S N -0.247 115.429 115.700 -0.041 0.000 2.451 313 S HA 0.691 5.166 4.470 0.008 0.000 0.301 313 S C 0.355 174.972 174.600 0.027 0.000 1.116 313 S CA 0.661 58.861 58.200 0.000 0.000 1.093 313 S CB -0.343 62.863 63.200 0.010 0.000 1.017 313 S HN 2.109 nan 8.310 nan 0.000 0.482 314 G N 3.033 111.866 108.800 0.056 0.000 2.690 314 G HA2 -0.184 3.781 3.960 0.008 0.000 0.686 314 G HA3 -0.184 3.781 3.960 0.008 0.000 0.686 314 G C -1.227 173.759 174.900 0.143 0.000 1.277 314 G CA -0.728 44.432 45.100 0.101 0.000 0.799 314 G HN 0.947 nan 8.290 nan 0.000 0.613 315 Y N 2.579 122.908 120.300 0.049 0.000 2.504 315 Y HA 0.512 5.067 4.550 0.009 0.000 0.351 315 Y C -1.549 174.399 175.900 0.081 0.000 0.988 315 Y CA -1.635 56.503 58.100 0.064 0.000 1.239 315 Y CB 0.911 39.404 38.460 0.056 0.000 1.128 315 Y HN 0.467 nan 8.280 nan 0.000 0.525 316 P HA 0.053 nan 4.420 nan 0.000 0.268 316 P C -0.727 176.569 177.300 -0.007 0.000 1.204 316 P CA -0.045 63.078 63.100 0.038 0.000 0.768 316 P CB 0.705 32.497 31.700 0.154 0.000 0.842 317 S N 1.306 117.039 115.700 0.056 0.000 2.600 317 S HA 0.109 4.584 4.470 0.008 0.000 0.265 317 S C 0.773 175.369 174.600 -0.007 0.000 1.325 317 S CA -0.305 57.925 58.200 0.050 0.000 1.002 317 S CB 0.529 63.755 63.200 0.044 0.000 0.921 317 S HN 0.303 nan 8.310 nan 0.000 0.554 318 D N 0.855 121.249 120.400 -0.009 0.000 2.144 318 D HA -0.081 4.564 4.640 0.008 0.000 0.199 318 D C 1.350 177.614 176.300 -0.060 0.000 0.984 318 D CA 1.249 55.224 54.000 -0.041 0.000 0.834 318 D CB -0.322 40.456 40.800 -0.036 0.000 0.955 318 D HN 0.606 nan 8.370 nan 0.000 0.465 319 D N -0.134 120.237 120.400 -0.048 0.000 2.097 319 D HA -0.103 4.542 4.640 0.008 0.000 0.195 319 D C 1.936 178.178 176.300 -0.097 0.000 0.989 319 D CA 1.170 55.132 54.000 -0.063 0.000 0.827 319 D CB -0.364 40.410 40.800 -0.043 0.000 0.966 319 D HN 0.173 nan 8.370 nan 0.000 0.456 320 T N 1.336 115.832 114.554 -0.098 0.000 2.684 320 T HA -0.148 4.207 4.350 0.008 0.000 0.267 320 T C 1.837 176.366 174.700 -0.286 0.000 1.036 320 T CA 1.180 63.178 62.100 -0.170 0.000 1.148 320 T CB -0.199 68.600 68.868 -0.115 0.000 0.863 320 T HN 0.290 nan 8.240 nan 0.000 0.436 321 E N 0.909 120.979 120.200 -0.217 0.000 2.110 321 E HA -0.120 4.235 4.350 0.008 0.000 0.193 321 E C 2.291 178.757 176.600 -0.224 0.000 0.988 321 E CA 0.811 57.069 56.400 -0.236 0.000 0.804 321 E CB -0.126 29.509 29.700 -0.109 0.000 0.745 321 E HN 0.357 nan 8.360 nan 0.000 0.458 322 N N 0.461 119.061 118.700 -0.166 0.000 2.120 322 N HA -0.103 4.641 4.740 0.008 0.000 0.188 322 N C 1.865 177.277 175.510 -0.163 0.000 1.024 322 N CA 1.041 54.005 53.050 -0.143 0.000 0.852 322 N CB -0.324 38.100 38.487 -0.105 0.000 1.003 322 N HN -0.022 nan 8.380 nan 0.000 0.424 323 S N 0.286 115.878 115.700 -0.181 0.000 2.383 323 S HA -0.033 4.442 4.470 0.008 0.000 0.227 323 S C 2.243 176.706 174.600 -0.227 0.000 1.026 323 S CA 0.572 58.665 58.200 -0.178 0.000 0.981 323 S CB -0.205 62.893 63.200 -0.170 0.000 0.818 323 S HN 0.082 nan 8.310 nan 0.000 0.472 324 V N 1.980 121.696 119.914 -0.329 0.000 2.295 324 V HA -0.215 3.909 4.120 0.008 0.000 0.246 324 V C 2.638 178.535 176.094 -0.328 0.000 1.049 324 V CA 2.098 64.157 62.300 -0.402 0.000 1.024 324 V CB -0.769 30.679 31.823 -0.625 0.000 0.648 324 V HN 0.419 nan 8.190 nan 0.000 0.447 325 Q N 0.801 120.431 119.800 -0.283 0.000 2.135 325 Q HA -0.268 4.076 4.340 0.008 0.000 0.204 325 Q C 2.129 178.033 176.000 -0.160 0.000 0.981 325 Q CA 2.448 58.123 55.803 -0.214 0.000 0.856 325 Q CB -0.481 28.157 28.738 -0.167 0.000 0.902 325 Q HN 0.741 nan 8.270 nan 0.000 0.425 326 E N -0.498 119.615 120.200 -0.146 0.000 2.110 326 E HA -0.229 4.126 4.350 0.008 0.000 0.193 326 E C 1.858 178.397 176.600 -0.103 0.000 0.988 326 E CA 1.159 57.492 56.400 -0.111 0.000 0.804 326 E CB -0.298 29.342 29.700 -0.100 0.000 0.745 326 E HN 0.527 nan 8.360 nan 0.000 0.458 327 N N 0.780 119.408 118.700 -0.121 0.000 2.142 327 N HA -0.150 4.594 4.740 0.008 0.000 0.186 327 N C 2.006 177.471 175.510 -0.076 0.000 1.023 327 N CA 1.205 54.197 53.050 -0.097 0.000 0.852 327 N CB -0.109 38.310 38.487 -0.113 0.000 0.998 327 N HN 0.263 nan 8.380 nan 0.000 0.424 328 I N 0.679 121.192 120.570 -0.096 0.000 2.226 328 I HA -0.227 3.948 4.170 0.008 0.000 0.245 328 I C 2.363 178.466 176.117 -0.022 0.000 1.100 328 I CA 0.675 61.950 61.300 -0.041 0.000 1.374 328 I CB -0.238 37.703 38.000 -0.097 0.000 1.057 328 I HN -0.057 nan 8.210 nan 0.000 0.413 329 V N 1.140 121.017 119.914 -0.062 0.000 2.332 329 V HA -0.324 3.800 4.120 0.008 0.000 0.248 329 V C 2.718 178.779 176.094 -0.055 0.000 1.055 329 V CA 2.079 64.344 62.300 -0.060 0.000 1.038 329 V CB -0.979 30.801 31.823 -0.072 0.000 0.651 329 V HN 0.521 nan 8.190 nan 0.000 0.450 330 A N -0.157 122.628 122.820 -0.058 0.000 2.019 330 A HA -0.098 4.227 4.320 0.008 0.000 0.219 330 A C 2.343 179.887 177.584 -0.067 0.000 1.164 330 A CA 1.824 53.826 52.037 -0.058 0.000 0.644 330 A CB -0.629 18.338 19.000 -0.055 0.000 0.805 330 A HN 0.605 nan 8.150 nan 0.000 0.449 331 A N -0.730 122.052 122.820 -0.063 0.000 2.121 331 A HA 0.051 4.376 4.320 0.008 0.000 0.218 331 A C 1.071 178.544 177.584 -0.185 0.000 1.154 331 A CA 1.084 53.054 52.037 -0.112 0.000 0.679 331 A CB -0.475 18.479 19.000 -0.076 0.000 0.795 331 A HN 0.535 nan 8.150 nan 0.000 0.458 332 K N -1.276 119.049 120.400 -0.124 0.000 3.974 332 K HA -0.201 4.124 4.320 0.008 0.000 0.280 332 K C -1.316 175.135 176.600 -0.249 0.000 0.949 332 K CA 0.364 56.564 56.287 -0.145 0.000 0.817 332 K CB -1.800 30.627 32.500 -0.123 0.000 1.535 332 K HN 0.560 nan 8.250 nan 0.000 0.444 333 Y N 0.022 120.056 120.300 -0.443 0.000 2.526 333 Y HA 0.199 4.752 4.550 0.004 0.000 0.330 333 Y C 1.000 176.474 175.900 -0.710 0.000 1.156 333 Y CA -0.056 57.572 58.100 -0.786 0.000 1.419 333 Y CB 0.912 38.498 38.460 -1.457 0.000 1.250 333 Y HN 0.048 nan 8.280 nan 0.000 0.540 334 V N 4.220 123.941 119.914 -0.321 0.000 2.841 334 V HA 0.261 4.386 4.120 0.008 0.000 0.310 334 V C -0.662 175.568 176.094 0.227 0.000 1.090 334 V CA -1.311 61.009 62.300 0.033 0.000 0.930 334 V CB 2.063 33.889 31.823 0.004 0.000 1.014 334 V HN 0.426 nan 8.190 nan 0.000 0.425 335 V N 3.355 123.522 119.914 0.422 0.000 2.673 335 V HA 0.383 4.508 4.120 0.008 0.000 0.303 335 V C 1.118 177.320 176.094 0.180 0.000 1.046 335 V CA 0.941 63.446 62.300 0.343 0.000 1.126 335 V CB 0.867 32.818 31.823 0.213 0.000 0.934 335 V HN 1.046 nan 8.190 nan 0.000 0.487 336 G N 2.618 111.515 108.800 0.161 0.000 2.531 336 G HA2 0.444 4.409 3.960 0.008 0.000 0.313 336 G HA3 0.444 4.409 3.960 0.008 0.000 0.313 336 G C -0.183 174.773 174.900 0.093 0.000 1.238 336 G CA -0.431 44.722 45.100 0.089 0.000 0.994 336 G HN 0.731 nan 8.290 nan 0.000 0.493 337 S N -0.961 114.783 115.700 0.074 0.000 2.505 337 S HA 0.179 4.654 4.470 0.008 0.000 0.276 337 S C 1.180 175.846 174.600 0.109 0.000 1.274 337 S CA -0.618 57.632 58.200 0.083 0.000 1.053 337 S CB 0.349 63.594 63.200 0.075 0.000 0.919 337 S HN 0.386 nan 8.310 nan 0.000 0.490 338 L N 5.050 126.339 121.223 0.109 0.000 2.567 338 L HA 0.287 4.631 4.340 0.008 0.000 0.225 338 L C -0.290 176.663 176.870 0.138 0.000 1.119 338 L CA 0.016 54.930 54.840 0.124 0.000 0.871 338 L CB 0.479 42.611 42.059 0.122 0.000 1.036 338 L HN 0.428 nan 8.230 nan 0.000 0.459 339 V N -0.872 119.123 119.914 0.135 0.000 2.667 339 V HA 0.618 4.743 4.120 0.008 0.000 0.308 339 V C -0.103 176.077 176.094 0.143 0.000 1.048 339 V CA -0.508 61.890 62.300 0.163 0.000 0.928 339 V CB 1.818 33.756 31.823 0.190 0.000 1.004 339 V HN 0.256 nan 8.190 nan 0.000 0.444 340 S N 1.692 117.479 115.700 0.144 0.000 2.596 340 S HA 0.943 5.418 4.470 0.008 0.000 0.270 340 S C -0.178 174.476 174.600 0.090 0.000 1.155 340 S CA 0.031 58.299 58.200 0.112 0.000 0.827 340 S CB 1.645 64.917 63.200 0.119 0.000 1.130 340 S HN 2.389 nan 8.310 nan 0.000 0.467 341 G N 1.779 110.613 108.800 0.056 0.000 2.681 341 G HA2 -0.073 3.892 3.960 0.008 0.000 0.220 341 G HA3 -0.073 3.892 3.960 0.008 0.000 0.220 341 G C -1.684 173.200 174.900 -0.027 0.000 1.353 341 G CA -0.069 45.044 45.100 0.021 0.000 0.872 341 G HN 0.819 nan 8.290 nan 0.000 0.557 342 P HA -0.055 nan 4.420 nan 0.000 0.216 342 P C 1.420 178.556 177.300 -0.274 0.000 1.167 342 P CA 2.718 65.713 63.100 -0.174 0.000 0.933 342 P CB -0.236 31.332 31.700 -0.220 0.000 0.793 343 S N -3.910 111.526 115.700 -0.440 0.000 3.849 343 S HA -0.144 4.331 4.470 0.008 0.000 0.654 343 S C -0.376 173.679 174.600 -0.908 0.000 1.808 343 S CA 0.171 58.069 58.200 -0.504 0.000 1.951 343 S CB -1.434 61.750 63.200 -0.027 0.000 0.330 343 S HN 0.030 nan 8.310 nan 0.000 1.627 344 F N -0.177 119.548 119.950 -0.375 0.000 2.764 344 F HA 0.718 5.249 4.527 0.007 0.000 0.347 344 F C 0.583 176.208 175.800 -0.292 0.000 1.151 344 F CA -0.651 57.081 58.000 -0.446 0.000 1.021 344 F CB 1.638 40.202 39.000 -0.726 0.000 1.438 344 F HN 0.514 nan 8.300 nan 0.000 0.516 345 T N -0.255 114.333 114.554 0.056 0.000 2.861 345 T HA 0.315 4.670 4.350 0.008 0.000 0.287 345 T C -0.672 174.096 174.700 0.114 0.000 1.003 345 T CA -0.723 61.453 62.100 0.127 0.000 0.977 345 T CB 1.710 70.633 68.868 0.092 0.000 0.996 345 T HN 0.610 nan 8.240 nan 0.000 0.448 346 S N 1.424 117.236 115.700 0.185 0.000 2.546 346 S HA 0.399 4.874 4.470 0.008 0.000 0.290 346 S C 1.531 176.174 174.600 0.072 0.000 1.290 346 S CA 1.317 59.599 58.200 0.136 0.000 1.069 346 S CB -0.466 62.814 63.200 0.132 0.000 0.846 346 S HN 1.298 nan 8.310 nan 0.000 0.495 347 G N 3.159 111.986 108.800 0.046 0.000 2.234 347 G HA2 -0.230 3.735 3.960 0.008 0.000 0.235 347 G HA3 -0.230 3.735 3.960 0.008 0.000 0.235 347 G C -0.006 174.911 174.900 0.028 0.000 0.997 347 G CA 0.240 45.361 45.100 0.034 0.000 0.623 347 G HN 0.852 nan 8.290 nan 0.000 0.514 348 E N 0.724 120.942 120.200 0.031 0.000 2.392 348 E HA 0.432 4.787 4.350 0.008 0.000 0.264 348 E C -0.102 176.522 176.600 0.041 0.000 1.024 348 E CA -0.288 56.138 56.400 0.043 0.000 0.903 348 E CB 0.837 30.581 29.700 0.074 0.000 0.963 348 E HN 0.220 nan 8.360 nan 0.000 0.432 349 V N 5.711 125.655 119.914 0.050 0.000 2.398 349 V HA 0.404 4.529 4.120 0.008 0.000 0.286 349 V C 0.143 176.290 176.094 0.088 0.000 1.026 349 V CA -0.537 61.797 62.300 0.058 0.000 0.868 349 V CB 0.973 32.811 31.823 0.024 0.000 0.982 349 V HN 0.608 nan 8.190 nan 0.000 0.443 350 V N 1.812 121.812 119.914 0.144 0.000 3.160 350 V HA 0.888 5.013 4.120 0.008 0.000 0.310 350 V C -0.437 175.797 176.094 0.235 0.000 1.181 350 V CA -0.515 61.893 62.300 0.180 0.000 1.047 350 V CB 2.423 34.402 31.823 0.261 0.000 1.068 350 V HN 0.679 nan 8.190 nan 0.000 0.441 351 S N 1.407 117.236 115.700 0.215 0.000 2.521 351 S HA 0.797 5.272 4.470 0.008 0.000 0.295 351 S C -0.851 173.966 174.600 0.362 0.000 1.098 351 S CA -0.576 57.800 58.200 0.294 0.000 0.999 351 S CB 1.333 64.577 63.200 0.072 0.000 1.034 351 S HN 0.729 nan 8.310 nan 0.000 0.483 352 L N 3.026 124.496 121.223 0.413 0.000 2.298 352 L HA 0.568 4.913 4.340 0.008 0.000 0.284 352 L C 0.208 177.296 176.870 0.363 0.000 1.013 352 L CA -0.556 54.452 54.840 0.280 0.000 0.824 352 L CB 1.166 43.195 42.059 -0.051 0.000 1.221 352 L HN 0.444 nan 8.230 nan 0.000 0.418 353 R N 2.241 122.893 120.500 0.254 0.000 2.349 353 R HA 0.538 4.883 4.340 0.008 0.000 0.299 353 R C -0.736 175.619 176.300 0.092 0.000 1.027 353 R CA -0.635 55.396 56.100 -0.115 0.000 0.958 353 R CB 1.541 31.653 30.300 -0.313 0.000 1.047 353 R HN 0.384 nan 8.270 nan 0.000 0.468 354 V N 3.523 123.425 119.914 -0.020 0.000 2.637 354 V HA 0.022 4.147 4.120 0.008 0.000 0.296 354 V C 1.310 177.342 176.094 -0.103 0.000 1.046 354 V CA 0.478 62.749 62.300 -0.048 0.000 1.066 354 V CB 1.364 33.079 31.823 -0.179 0.000 0.968 354 V HN 1.061 nan 8.190 nan 0.000 0.483 355 T N -0.820 113.650 114.554 -0.141 0.000 3.044 355 T HA 0.083 4.438 4.350 0.008 0.000 0.260 355 T C 0.629 175.307 174.700 -0.037 0.000 1.019 355 T CA -0.141 61.906 62.100 -0.090 0.000 0.921 355 T CB -0.100 68.700 68.868 -0.114 0.000 1.053 355 T HN 0.551 nan 8.240 nan 0.000 0.533 356 T N 5.176 119.745 114.554 0.025 0.000 2.799 356 T HA 0.286 4.641 4.350 0.008 0.000 0.296 356 T C -2.576 172.223 174.700 0.166 0.000 0.947 356 T CA -0.722 61.450 62.100 0.119 0.000 1.141 356 T CB 0.658 69.676 68.868 0.251 0.000 0.891 356 T HN 0.160 nan 8.240 nan 0.000 0.533 357 P HA 0.115 nan 4.420 nan 0.000 0.260 357 P C 1.025 178.330 177.300 0.008 0.000 1.172 357 P CA 1.076 64.200 63.100 0.040 0.000 0.760 357 P CB 0.168 31.881 31.700 0.021 0.000 0.773 358 G N 2.100 110.828 108.800 -0.118 0.000 2.175 358 G HA2 -0.284 3.681 3.960 0.008 0.000 0.244 358 G HA3 -0.284 3.681 3.960 0.008 0.000 0.244 358 G C 0.191 174.694 174.900 -0.661 0.000 0.982 358 G CA -0.189 44.682 45.100 -0.382 0.000 0.641 358 G HN 0.528 nan 8.290 nan 0.000 0.527 359 Y N 0.019 120.295 120.300 -0.041 0.000 2.830 359 Y HA 0.239 4.794 4.550 0.008 0.000 0.255 359 Y C 2.164 177.999 175.900 -0.108 0.000 1.130 359 Y CA 0.485 58.541 58.100 -0.074 0.000 1.217 359 Y CB 0.012 38.413 38.460 -0.098 0.000 1.296 359 Y HN 0.320 nan 8.280 nan 0.000 0.571 360 T N -3.417 111.142 114.554 0.009 0.000 3.077 360 T HA -0.144 4.211 4.350 0.008 0.000 0.269 360 T C 1.589 176.239 174.700 -0.085 0.000 1.146 360 T CA 1.609 63.683 62.100 -0.044 0.000 1.091 360 T CB -0.424 68.422 68.868 -0.035 0.000 0.892 360 T HN 0.417 nan 8.240 nan 0.000 0.533 361 T N -1.500 113.025 114.554 -0.048 0.000 3.069 361 T HA 0.315 4.670 4.350 0.008 0.000 0.252 361 T C 0.710 175.406 174.700 -0.006 0.000 1.053 361 T CA -0.766 61.326 62.100 -0.013 0.000 0.964 361 T CB 0.020 68.912 68.868 0.040 0.000 1.005 361 T HN 0.351 nan 8.240 nan 0.000 0.532 362 R N 0.109 120.572 120.500 -0.061 0.000 2.532 362 R HA 0.637 4.981 4.340 0.008 0.000 0.272 362 R C -1.273 174.954 176.300 -0.121 0.000 1.032 362 R CA -0.602 55.501 56.100 0.004 0.000 1.089 362 R CB 0.769 31.079 30.300 0.017 0.000 1.098 362 R HN 0.284 nan 8.270 nan 0.000 0.526 363 Y N -0.052 120.313 120.300 0.110 0.000 2.553 363 Y HA 0.370 4.925 4.550 0.008 0.000 0.347 363 Y C 0.220 176.200 175.900 0.132 0.000 1.019 363 Y CA -0.979 57.221 58.100 0.167 0.000 1.032 363 Y CB 1.572 40.181 38.460 0.250 0.000 1.284 363 Y HN 0.315 nan 8.280 nan 0.000 0.466 364 I N 2.872 123.616 120.570 0.289 0.000 2.517 364 I HA 0.332 4.507 4.170 0.008 0.000 0.285 364 I C 0.309 176.675 176.117 0.415 0.000 1.106 364 I CA 0.507 61.907 61.300 0.166 0.000 1.402 364 I CB -0.034 37.894 38.000 -0.121 0.000 1.399 364 I HN 0.733 nan 8.210 nan 0.000 0.535 365 A N 5.866 128.889 122.820 0.338 0.000 3.005 365 A HA 0.905 5.229 4.320 0.008 0.000 0.282 365 A C -1.103 176.723 177.584 0.403 0.000 1.218 365 A CA -0.323 51.945 52.037 0.384 0.000 0.703 365 A CB 1.557 20.628 19.000 0.118 0.000 1.387 365 A HN 0.854 nan 8.150 nan 0.000 0.592 366 H N -2.858 116.309 119.070 0.162 0.000 3.068 366 H HA 0.689 5.250 4.556 0.008 0.000 0.342 366 H C -1.552 173.798 175.328 0.038 0.000 1.284 366 H CA -0.131 55.984 56.048 0.112 0.000 1.181 366 H CB 1.109 30.988 29.762 0.196 0.000 1.898 366 H HN 0.403 nan 8.280 nan 0.000 0.540 367 T N 3.603 118.197 114.554 0.066 0.000 2.892 367 T HA 0.319 4.674 4.350 0.008 0.000 0.311 367 T C -0.595 174.182 174.700 0.127 0.000 1.033 367 T CA -0.234 61.870 62.100 0.007 0.000 0.991 367 T CB 0.460 69.324 68.868 -0.006 0.000 0.981 367 T HN 0.784 nan 8.240 nan 0.000 0.457 368 D N 1.712 122.224 120.400 0.187 0.000 3.497 368 D HA -0.216 4.429 4.640 0.008 0.000 0.178 368 D C 1.674 178.085 176.300 0.186 0.000 1.185 368 D CA 2.144 56.240 54.000 0.160 0.000 1.091 368 D CB -1.051 39.791 40.800 0.070 0.000 0.574 368 D HN 0.634 nan 8.370 nan 0.000 0.650 369 T N -2.074 112.528 114.554 0.079 0.000 3.113 369 T HA 0.121 4.476 4.350 0.008 0.000 0.256 369 T C 0.761 175.482 174.700 0.035 0.000 1.131 369 T CA 1.015 63.137 62.100 0.037 0.000 1.074 369 T CB -0.269 68.599 68.868 0.001 0.000 0.944 369 T HN 0.285 nan 8.240 nan 0.000 0.516 370 T N 3.076 117.665 114.554 0.058 0.000 2.729 370 T HA 0.463 4.818 4.350 0.008 0.000 0.296 370 T C -0.097 174.633 174.700 0.051 0.000 0.928 370 T CA -0.491 61.620 62.100 0.018 0.000 1.045 370 T CB 1.131 70.003 68.868 0.007 0.000 0.902 370 T HN 0.105 nan 8.240 nan 0.000 0.500 371 V N 5.984 125.880 119.914 -0.030 0.000 2.461 371 V HA 0.419 4.543 4.120 0.008 0.000 0.275 371 V C 0.223 176.262 176.094 -0.091 0.000 1.047 371 V CA -0.594 61.692 62.300 -0.024 0.000 0.955 371 V CB 0.471 32.184 31.823 -0.184 0.000 0.988 371 V HN 1.047 nan 8.190 nan 0.000 0.471 372 N N 2.370 121.065 118.700 -0.008 0.000 3.316 372 N HA 0.612 5.357 4.740 0.008 0.000 0.300 372 N C -0.714 174.809 175.510 0.022 0.000 1.567 372 N CA -0.604 52.431 53.050 -0.025 0.000 0.821 372 N CB 1.558 40.040 38.487 -0.008 0.000 1.748 372 N HN 0.537 nan 8.380 nan 0.000 0.603 373 T N -2.913 111.653 114.554 0.021 0.000 2.856 373 T HA 0.710 5.065 4.350 0.008 0.000 0.283 373 T C -0.864 173.864 174.700 0.047 0.000 1.008 373 T CA -0.608 61.515 62.100 0.039 0.000 0.997 373 T CB 1.340 70.189 68.868 -0.031 0.000 0.992 373 T HN 0.533 nan 8.240 nan 0.000 0.454 374 Q N 1.192 121.040 119.800 0.079 0.000 2.418 374 Q HA 0.507 4.852 4.340 0.008 0.000 0.282 374 Q C -1.213 174.842 176.000 0.093 0.000 1.044 374 Q CA -1.196 54.642 55.803 0.058 0.000 0.813 374 Q CB 2.965 31.714 28.738 0.017 0.000 1.428 374 Q HN 0.621 nan 8.270 nan 0.000 0.402 375 V N 2.210 122.161 119.914 0.061 0.000 2.446 375 V HA 0.164 4.289 4.120 0.008 0.000 0.276 375 V C -0.289 175.820 176.094 0.024 0.000 1.030 375 V CA 0.060 62.407 62.300 0.078 0.000 1.033 375 V CB 0.541 32.389 31.823 0.042 0.000 0.993 375 V HN 0.445 nan 8.190 nan 0.000 0.477 376 V N 5.404 125.355 119.914 0.062 0.000 2.588 376 V HA 0.697 4.822 4.120 0.008 0.000 0.304 376 V C -0.516 175.392 176.094 -0.311 0.000 1.042 376 V CA -0.634 61.480 62.300 -0.311 0.000 0.877 376 V CB 2.055 33.454 31.823 -0.706 0.000 0.996 376 V HN 1.097 nan 8.190 nan 0.000 0.425 377 D N 0.951 121.136 120.400 -0.357 0.000 2.812 377 D HA 0.330 4.975 4.640 0.008 0.000 0.318 377 D C 0.225 176.504 176.300 -0.034 0.000 1.234 377 D CA -0.588 53.392 54.000 -0.033 0.000 0.989 377 D CB 0.672 41.508 40.800 0.060 0.000 1.442 377 D HN 0.197 nan 8.370 nan 0.000 0.537 378 D N -0.705 119.763 120.400 0.113 0.000 2.263 378 D HA -0.084 4.561 4.640 0.008 0.000 0.208 378 D C 0.490 176.796 176.300 0.009 0.000 0.971 378 D CA 0.940 54.992 54.000 0.087 0.000 0.867 378 D CB -0.079 40.774 40.800 0.088 0.000 0.929 378 D HN 0.352 nan 8.370 nan 0.000 0.492 379 D N 0.191 120.581 120.400 -0.016 0.000 2.349 379 D HA 0.020 4.665 4.640 0.008 0.000 0.224 379 D C 0.371 176.632 176.300 -0.066 0.000 1.029 379 D CA 0.204 54.185 54.000 -0.031 0.000 0.879 379 D CB 0.130 40.917 40.800 -0.022 0.000 0.906 379 D HN -0.050 nan 8.370 nan 0.000 0.528 380 S N 0.598 116.229 115.700 -0.115 0.000 2.573 380 S HA 0.145 4.620 4.470 0.008 0.000 0.277 380 S C 0.767 175.293 174.600 -0.124 0.000 1.346 380 S CA -0.572 57.533 58.200 -0.157 0.000 1.034 380 S CB 0.974 64.001 63.200 -0.289 0.000 0.879 380 S HN 0.279 nan 8.310 nan 0.000 0.528 381 S N 1.295 116.926 115.700 -0.116 0.000 2.589 381 S HA 0.064 4.539 4.470 0.008 0.000 0.265 381 S C 1.685 176.223 174.600 -0.102 0.000 1.342 381 S CA -0.014 58.130 58.200 -0.093 0.000 1.005 381 S CB 0.337 63.485 63.200 -0.087 0.000 0.909 381 S HN 0.850 nan 8.310 nan 0.000 0.555 382 T N -1.202 113.305 114.554 -0.078 0.000 2.833 382 T HA -0.138 4.216 4.350 0.008 0.000 0.269 382 T C 1.699 176.343 174.700 -0.094 0.000 1.054 382 T CA 1.777 63.833 62.100 -0.073 0.000 1.135 382 T CB -1.457 67.379 68.868 -0.054 0.000 0.869 382 T HN 0.660 nan 8.240 nan 0.000 0.466 383 T N 2.127 116.622 114.554 -0.099 0.000 2.737 383 T HA 0.053 4.408 4.350 0.008 0.000 0.265 383 T C 1.751 176.355 174.700 -0.160 0.000 1.038 383 T CA 1.212 63.243 62.100 -0.115 0.000 1.144 383 T CB -0.492 68.316 68.868 -0.101 0.000 0.866 383 T HN 0.239 nan 8.240 nan 0.000 0.434 384 L N 1.118 122.239 121.223 -0.170 0.000 2.141 384 L HA 0.091 4.436 4.340 0.008 0.000 0.209 384 L C 2.116 178.837 176.870 -0.248 0.000 1.094 384 L CA 1.704 56.416 54.840 -0.213 0.000 0.763 384 L CB -0.498 41.440 42.059 -0.202 0.000 0.908 384 L HN 0.071 nan 8.230 nan 0.000 0.437 385 K N -0.402 119.862 120.400 -0.227 0.000 2.097 385 K HA -0.163 4.161 4.320 0.008 0.000 0.206 385 K C 1.894 178.411 176.600 -0.139 0.000 1.049 385 K CA 1.799 57.964 56.287 -0.202 0.000 0.933 385 K CB -0.091 32.352 32.500 -0.095 0.000 0.717 385 K HN 0.502 nan 8.250 nan 0.000 0.442 386 E N 0.716 120.821 120.200 -0.158 0.000 2.107 386 E HA -0.144 4.211 4.350 0.008 0.000 0.191 386 E C 1.675 178.098 176.600 -0.296 0.000 0.982 386 E CA 0.751 57.038 56.400 -0.188 0.000 0.809 386 E CB 0.083 29.695 29.700 -0.148 0.000 0.756 386 E HN 0.343 nan 8.360 nan 0.000 0.459 387 E N 0.490 120.516 120.200 -0.291 0.000 2.268 387 E HA -0.098 4.257 4.350 0.008 0.000 0.195 387 E C 1.321 177.728 176.600 -0.321 0.000 0.995 387 E CA 0.756 56.925 56.400 -0.384 0.000 0.836 387 E CB 0.089 29.471 29.700 -0.530 0.000 0.763 387 E HN 0.152 nan 8.360 nan 0.000 0.491 388 A N 0.584 123.259 122.820 -0.243 0.000 2.465 388 A HA 0.221 4.545 4.320 0.008 0.000 0.255 388 A C 0.273 177.806 177.584 -0.085 0.000 1.274 388 A CA -0.253 51.764 52.037 -0.032 0.000 0.920 388 A CB 0.625 19.616 19.000 -0.016 0.000 1.033 388 A HN -0.043 nan 8.150 nan 0.000 0.516 389 S N -0.431 115.000 115.700 -0.448 0.000 2.482 389 S HA 0.608 5.083 4.470 0.008 0.000 0.303 389 S C -1.401 172.776 174.600 -0.705 0.000 1.091 389 S CA -0.351 57.649 58.200 -0.333 0.000 1.057 389 S CB 0.624 63.723 63.200 -0.168 0.000 1.031 389 S HN 0.451 nan 8.310 nan 0.000 0.485 390 W N 0.893 122.233 121.300 0.066 0.000 2.839 390 W HA 0.398 5.063 4.660 0.008 0.000 0.334 390 W C -0.374 176.168 176.519 0.038 0.000 1.064 390 W CA -0.713 56.677 57.345 0.076 0.000 1.236 390 W CB 1.135 30.687 29.460 0.153 0.000 1.405 390 W HN 0.326 nan 8.180 nan 0.000 0.478 391 T N 2.963 117.629 114.554 0.187 0.000 2.727 391 T HA 0.312 4.666 4.350 0.008 0.000 0.298 391 T C -0.063 174.658 174.700 0.036 0.000 0.942 391 T CA -0.438 61.708 62.100 0.075 0.000 0.997 391 T CB 0.258 69.138 68.868 0.020 0.000 0.917 391 T HN 0.140 nan 8.240 nan 0.000 0.487 392 V N 5.630 125.498 119.914 -0.078 0.000 2.488 392 V HA 0.420 4.545 4.120 0.008 0.000 0.277 392 V C 0.554 176.582 176.094 -0.110 0.000 1.046 392 V CA -0.451 61.661 62.300 -0.314 0.000 0.986 392 V CB 0.544 32.028 31.823 -0.566 0.000 0.989 392 V HN 0.759 nan 8.190 nan 0.000 0.475 393 V N 1.709 121.595 119.914 -0.047 0.000 3.074 393 V HA 0.646 4.771 4.120 0.008 0.000 0.314 393 V C 0.105 176.270 176.094 0.119 0.000 1.117 393 V CA -0.775 61.572 62.300 0.079 0.000 1.014 393 V CB 1.781 33.678 31.823 0.123 0.000 1.057 393 V HN 0.712 nan 8.190 nan 0.000 0.438 394 T N 2.547 117.140 114.554 0.065 0.000 2.905 394 T HA 0.285 4.640 4.350 0.008 0.000 0.299 394 T C 0.856 175.454 174.700 -0.171 0.000 1.024 394 T CA 0.892 62.948 62.100 -0.073 0.000 1.151 394 T CB 0.122 68.931 68.868 -0.097 0.000 0.987 394 T HN 1.504 nan 8.240 nan 0.000 0.535 395 G N 2.800 111.417 108.800 -0.305 0.000 2.150 395 G HA2 0.067 4.032 3.960 0.008 0.000 0.250 395 G HA3 0.067 4.032 3.960 0.008 0.000 0.250 395 G C 1.114 175.815 174.900 -0.333 0.000 1.179 395 G CA -0.508 44.414 45.100 -0.298 0.000 0.934 395 G HN 0.863 nan 8.290 nan 0.000 0.453 396 L N 2.112 123.127 121.223 -0.346 0.000 2.187 396 L HA -0.125 4.220 4.340 0.008 0.000 0.213 396 L C 2.738 179.304 176.870 -0.506 0.000 1.100 396 L CA 1.604 56.153 54.840 -0.485 0.000 0.765 396 L CB -0.097 41.651 42.059 -0.518 0.000 0.904 396 L HN 0.673 nan 8.230 nan 0.000 0.437 397 A N -1.999 120.540 122.820 -0.469 0.000 2.419 397 A HA 0.146 4.471 4.320 0.008 0.000 0.233 397 A C 0.502 177.624 177.584 -0.770 0.000 1.217 397 A CA -0.124 51.576 52.037 -0.561 0.000 0.944 397 A CB 0.287 18.916 19.000 -0.618 0.000 1.025 397 A HN 0.342 nan 8.150 nan 0.000 0.524 398 N N -0.175 118.119 118.700 -0.677 0.000 2.578 398 N HA 0.022 4.767 4.740 0.008 0.000 0.282 398 N C 0.480 175.738 175.510 -0.419 0.000 1.119 398 N CA 0.701 53.392 53.050 -0.598 0.000 0.948 398 N CB 1.603 39.580 38.487 -0.850 0.000 1.546 398 N HN 0.038 nan 8.380 nan 0.000 0.525 399 S N 2.476 117.989 115.700 -0.312 0.000 2.500 399 S HA -0.130 4.345 4.470 0.008 0.000 0.239 399 S C 1.250 175.664 174.600 -0.310 0.000 0.989 399 S CA 0.872 58.907 58.200 -0.275 0.000 0.951 399 S CB 0.017 63.108 63.200 -0.183 0.000 0.759 399 S HN 0.675 nan 8.310 nan 0.000 0.523 400 Q N -0.196 119.438 119.800 -0.277 0.000 2.187 400 Q HA 0.081 4.426 4.340 0.008 0.000 0.199 400 Q C 0.898 176.642 176.000 -0.428 0.000 0.957 400 Q CA 0.844 56.498 55.803 -0.247 0.000 0.857 400 Q CB -0.058 28.619 28.738 -0.103 0.000 0.929 400 Q HN 0.638 nan 8.270 nan 0.000 0.453 401 c N -0.861 117.465 118.600 -0.456 0.000 2.536 401 c HA 0.575 5.150 4.570 0.008 0.000 0.385 401 c C 0.010 173.574 174.090 -0.875 0.000 2.253 401 c CA -0.753 55.297 56.329 -0.466 0.000 1.823 401 c CB 0.072 42.520 42.510 -0.104 0.000 2.000 401 c HN 0.169 nan 8.230 nan 0.000 0.444 402 F N -0.700 119.242 119.950 -0.014 0.000 2.664 402 F HA 0.557 5.090 4.527 0.010 0.000 0.317 402 F C 0.115 175.803 175.800 -0.187 0.000 1.108 402 F CA -0.479 57.417 58.000 -0.172 0.000 0.957 402 F CB 1.230 40.026 39.000 -0.341 0.000 1.365 402 F HN 0.349 nan 8.300 nan 0.000 0.475 403 S N 0.329 115.964 115.700 -0.108 0.000 2.542 403 S HA 0.690 5.165 4.470 0.008 0.000 0.293 403 S C -1.554 172.925 174.600 -0.203 0.000 1.089 403 S CA -0.596 57.610 58.200 0.011 0.000 0.961 403 S CB 1.194 64.396 63.200 0.003 0.000 1.062 403 S HN 0.355 nan 8.310 nan 0.000 0.483 404 F N 1.825 121.980 119.950 0.343 0.000 2.347 404 F HA 0.374 4.906 4.527 0.009 0.000 0.366 404 F C 0.529 176.544 175.800 0.358 0.000 1.107 404 F CA -0.576 57.564 58.000 0.233 0.000 1.058 404 F CB 0.990 39.954 39.000 -0.060 0.000 1.236 404 F HN 0.516 nan 8.300 nan 0.000 0.456 405 E N 2.273 122.648 120.200 0.293 0.000 2.227 405 E HA 0.245 4.599 4.350 0.008 0.000 0.282 405 E C -0.194 176.482 176.600 0.127 0.000 1.015 405 E CA -0.460 55.870 56.400 -0.116 0.000 0.823 405 E CB 1.211 30.632 29.700 -0.465 0.000 1.081 405 E HN 0.516 nan 8.360 nan 0.000 0.396 406 S N 3.005 118.725 115.700 0.032 0.000 2.549 406 S HA 0.001 4.476 4.470 0.008 0.000 0.286 406 S C 1.037 175.493 174.600 -0.239 0.000 1.314 406 S CA -0.576 57.484 58.200 -0.233 0.000 1.062 406 S CB 1.044 64.099 63.200 -0.242 0.000 0.865 406 S HN 0.485 nan 8.310 nan 0.000 0.498 407 V N 4.440 124.159 119.914 -0.325 0.000 2.407 407 V HA -0.069 4.056 4.120 0.008 0.000 0.245 407 V C 2.286 178.289 176.094 -0.152 0.000 1.041 407 V CA 2.015 64.192 62.300 -0.205 0.000 1.040 407 V CB -0.617 31.078 31.823 -0.215 0.000 0.671 407 V HN 1.011 nan 8.190 nan 0.000 0.455 408 D N -0.705 119.605 120.400 -0.150 0.000 2.234 408 D HA -0.095 4.549 4.640 0.008 0.000 0.205 408 D C 0.749 177.014 176.300 -0.060 0.000 0.962 408 D CA 1.033 54.982 54.000 -0.085 0.000 0.855 408 D CB -0.072 40.692 40.800 -0.060 0.000 0.951 408 D HN 0.456 nan 8.370 nan 0.000 0.500 409 T N 2.670 117.178 114.554 -0.076 0.000 3.331 409 T HA 0.338 4.693 4.350 0.008 0.000 0.381 409 T C -2.657 171.981 174.700 -0.104 0.000 1.656 409 T CA -1.234 60.823 62.100 -0.072 0.000 1.453 409 T CB 1.538 70.368 68.868 -0.064 0.000 1.066 409 T HN -0.033 nan 8.240 nan 0.000 0.655 410 P HA 0.268 nan 4.420 nan 0.000 0.266 410 P C 1.192 178.430 177.300 -0.103 0.000 1.195 410 P CA 1.029 64.062 63.100 -0.112 0.000 0.768 410 P CB 0.419 32.075 31.700 -0.072 0.000 0.838 411 G N 0.873 109.589 108.800 -0.140 0.000 2.217 411 G HA2 -0.205 3.760 3.960 0.008 0.000 0.246 411 G HA3 -0.205 3.760 3.960 0.008 0.000 0.246 411 G C 0.279 175.170 174.900 -0.014 0.000 0.990 411 G CA -0.000 45.077 45.100 -0.038 0.000 0.627 411 G HN 0.597 nan 8.290 nan 0.000 0.522 412 S N -0.348 115.271 115.700 -0.135 0.000 2.537 412 S HA 0.840 5.315 4.470 0.008 0.000 0.301 412 S C -0.813 173.739 174.600 -0.079 0.000 1.092 412 S CA -0.460 57.756 58.200 0.026 0.000 1.048 412 S CB 1.501 64.706 63.200 0.007 0.000 1.053 412 S HN 0.375 nan 8.310 nan 0.000 0.501 413 Y N 0.143 120.649 120.300 0.343 0.000 2.605 413 Y HA 0.518 5.073 4.550 0.009 0.000 0.343 413 Y C 0.033 176.089 175.900 0.259 0.000 1.036 413 Y CA -1.161 57.149 58.100 0.349 0.000 1.065 413 Y CB 0.925 39.615 38.460 0.383 0.000 1.288 413 Y HN 0.448 nan 8.280 nan 0.000 0.481 414 I N 3.334 124.127 120.570 0.372 0.000 2.452 414 I HA 0.228 4.403 4.170 0.008 0.000 0.287 414 I C -0.463 175.790 176.117 0.227 0.000 1.079 414 I CA 0.078 61.465 61.300 0.145 0.000 1.387 414 I CB 0.357 38.314 38.000 -0.071 0.000 1.404 414 I HN 0.576 nan 8.210 nan 0.000 0.522 415 R N 4.337 124.893 120.500 0.092 0.000 2.698 415 R HA 0.494 4.839 4.340 0.008 0.000 0.275 415 R C -1.009 175.324 176.300 0.056 0.000 1.001 415 R CA -0.989 55.114 56.100 0.004 0.000 0.896 415 R CB 0.708 30.805 30.300 -0.337 0.000 1.218 415 R HN 0.600 nan 8.270 nan 0.000 0.462 416 H N -0.079 119.079 119.070 0.146 0.000 2.525 416 H HA 0.556 5.117 4.556 0.008 0.000 0.339 416 H C -1.376 174.001 175.328 0.081 0.000 1.109 416 H CA -0.846 55.265 56.048 0.105 0.000 1.352 416 H CB 1.102 30.962 29.762 0.163 0.000 1.461 416 H HN 0.703 nan 8.280 nan 0.000 0.533 417 Y N 2.667 122.995 120.300 0.046 0.000 2.332 417 Y HA 0.212 4.766 4.550 0.008 0.000 0.325 417 Y C -0.424 175.431 175.900 -0.076 0.000 1.054 417 Y CA -1.080 56.997 58.100 -0.040 0.000 1.119 417 Y CB 1.009 39.451 38.460 -0.031 0.000 1.168 417 Y HN 1.001 nan 8.280 nan 0.000 0.439 418 N N 5.949 124.321 118.700 -0.548 0.000 2.708 418 N HA -0.277 4.468 4.740 0.008 0.000 0.249 418 N C -0.303 175.084 175.510 -0.205 0.000 1.097 418 N CA 1.803 54.554 53.050 -0.498 0.000 0.710 418 N CB -1.107 37.242 38.487 -0.230 0.000 1.032 418 N HN 0.825 nan 8.380 nan 0.000 0.551 419 F N -2.141 117.831 119.950 0.037 0.000 2.840 419 F HA -0.258 4.274 4.527 0.008 0.000 0.310 419 F C 0.608 176.418 175.800 0.017 0.000 0.688 419 F CA 0.688 58.714 58.000 0.043 0.000 1.286 419 F CB -1.976 37.134 39.000 0.183 0.000 1.612 419 F HN 0.179 nan 8.300 nan 0.000 0.335 420 E N 0.817 121.101 120.200 0.140 0.000 2.179 420 E HA 0.584 4.939 4.350 0.008 0.000 0.275 420 E C -0.059 176.501 176.600 -0.067 0.000 0.945 420 E CA -0.941 55.438 56.400 -0.036 0.000 0.792 420 E CB 1.578 31.274 29.700 -0.007 0.000 1.125 420 E HN 0.109 nan 8.360 nan 0.000 0.397 421 L N 4.490 125.558 121.223 -0.257 0.000 2.313 421 L HA 0.358 4.703 4.340 0.008 0.000 0.282 421 L C -0.325 176.434 176.870 -0.184 0.000 1.092 421 L CA -0.106 54.587 54.840 -0.245 0.000 0.831 421 L CB 0.022 41.767 42.059 -0.524 0.000 1.159 421 L HN 0.349 nan 8.230 nan 0.000 0.442 422 L N 3.900 125.075 121.223 -0.080 0.000 2.333 422 L HA 0.503 4.847 4.340 0.008 0.000 0.263 422 L C -0.738 176.132 176.870 0.001 0.000 1.014 422 L CA -0.935 53.881 54.840 -0.040 0.000 0.820 422 L CB 2.515 44.564 42.059 -0.016 0.000 1.352 422 L HN 0.355 nan 8.230 nan 0.000 0.421 423 L N 2.613 123.842 121.223 0.012 0.000 2.272 423 L HA 0.488 4.833 4.340 0.008 0.000 0.284 423 L C -0.842 176.072 176.870 0.073 0.000 1.045 423 L CA 0.157 55.020 54.840 0.038 0.000 0.842 423 L CB 0.001 41.993 42.059 -0.112 0.000 1.224 423 L HN 0.472 nan 8.230 nan 0.000 0.430 424 N N 3.337 122.158 118.700 0.201 0.000 2.328 424 N HA 0.653 5.398 4.740 0.008 0.000 0.299 424 N C -0.753 174.915 175.510 0.264 0.000 1.179 424 N CA -0.469 52.712 53.050 0.218 0.000 0.793 424 N CB 2.015 40.673 38.487 0.284 0.000 1.366 424 N HN 0.622 nan 8.380 nan 0.000 0.493 425 A N 1.020 123.875 122.820 0.059 0.000 2.440 425 A HA 0.134 4.459 4.320 0.008 0.000 0.251 425 A C 0.465 177.794 177.584 -0.425 0.000 1.089 425 A CA -0.245 51.758 52.037 -0.057 0.000 0.779 425 A CB -0.340 18.614 19.000 -0.077 0.000 1.022 425 A HN 0.640 nan 8.150 nan 0.000 0.492 426 N N 1.567 120.000 118.700 -0.445 0.000 2.429 426 N HA 0.035 4.780 4.740 0.008 0.000 0.271 426 N C 0.082 175.201 175.510 -0.653 0.000 1.272 426 N CA 0.272 52.706 53.050 -1.027 0.000 0.921 426 N CB 0.647 39.029 38.487 -0.176 0.000 1.128 426 N HN 0.572 nan 8.380 nan 0.000 0.481 427 D N 2.261 122.195 120.400 -0.777 0.000 2.328 427 D HA 0.169 4.814 4.640 0.008 0.000 0.221 427 D C 1.259 177.421 176.300 -0.230 0.000 1.072 427 D CA 0.237 54.029 54.000 -0.347 0.000 0.850 427 D CB -0.427 40.225 40.800 -0.246 0.000 0.922 427 D HN 0.622 nan 8.370 nan 0.000 0.516 428 G N 0.322 108.992 108.800 -0.218 0.000 2.189 428 G HA2 -0.324 3.641 3.960 0.008 0.000 0.267 428 G HA3 -0.324 3.641 3.960 0.008 0.000 0.267 428 G C 0.607 175.280 174.900 -0.378 0.000 0.975 428 G CA 0.890 45.910 45.100 -0.134 0.000 0.644 428 G HN 0.829 nan 8.290 nan 0.000 0.537 429 T N -1.976 112.367 114.554 -0.351 0.000 2.904 429 T HA 0.543 4.898 4.350 0.008 0.000 0.290 429 T C 1.372 175.767 174.700 -0.510 0.000 1.018 429 T CA 0.555 62.462 62.100 -0.321 0.000 1.075 429 T CB 1.938 70.730 68.868 -0.127 0.000 0.986 429 T HN 0.415 nan 8.240 nan 0.000 0.523 430 K N 0.647 120.858 120.400 -0.314 0.000 2.063 430 K HA -0.262 4.063 4.320 0.008 0.000 0.208 430 K C 2.268 178.817 176.600 -0.084 0.000 1.048 430 K CA 1.744 57.915 56.287 -0.193 0.000 0.928 430 K CB -0.280 32.150 32.500 -0.118 0.000 0.713 430 K HN 0.671 nan 8.250 nan 0.000 0.442 431 Q N 0.295 120.064 119.800 -0.052 0.000 2.061 431 Q HA -0.201 4.144 4.340 0.008 0.000 0.204 431 Q C 1.827 177.842 176.000 0.025 0.000 0.984 431 Q CA 2.136 57.945 55.803 0.009 0.000 0.846 431 Q CB -0.533 28.223 28.738 0.029 0.000 0.902 431 Q HN 0.459 nan 8.270 nan 0.000 0.421 432 F N -0.058 119.839 119.950 -0.088 0.000 2.102 432 F HA -0.197 4.334 4.527 0.007 0.000 0.298 432 F C 1.970 177.776 175.800 0.010 0.000 1.105 432 F CA 2.175 60.148 58.000 -0.046 0.000 1.239 432 F CB -0.379 38.588 39.000 -0.055 0.000 0.991 432 F HN 0.293 nan 8.300 nan 0.000 0.474 433 H N -0.333 118.769 119.070 0.054 0.000 2.319 433 H HA -0.184 4.377 4.556 0.008 0.000 0.297 433 H C 2.081 177.292 175.328 -0.194 0.000 1.097 433 H CA 1.560 57.555 56.048 -0.088 0.000 1.285 433 H CB -0.185 29.526 29.762 -0.085 0.000 1.368 433 H HN 0.424 nan 8.280 nan 0.000 0.495 434 E N 0.444 120.659 120.200 0.025 0.000 2.106 434 E HA -0.139 4.216 4.350 0.008 0.000 0.192 434 E C 1.531 178.123 176.600 -0.014 0.000 0.984 434 E CA 0.916 57.369 56.400 0.089 0.000 0.806 434 E CB 0.038 29.893 29.700 0.259 0.000 0.750 434 E HN 0.491 nan 8.360 nan 0.000 0.458 435 D N 0.417 120.683 120.400 -0.224 0.000 2.264 435 D HA -0.062 4.583 4.640 0.008 0.000 0.208 435 D C 1.117 177.101 176.300 -0.527 0.000 0.966 435 D CA 0.772 54.402 54.000 -0.616 0.000 0.864 435 D CB 0.113 40.539 40.800 -0.624 0.000 0.933 435 D HN 0.133 nan 8.370 nan 0.000 0.499 436 A N -0.149 122.417 122.820 -0.423 0.000 2.500 436 A HA 0.233 4.557 4.320 0.008 0.000 0.267 436 A C 0.481 178.007 177.584 -0.097 0.000 1.290 436 A CA -0.177 51.733 52.037 -0.211 0.000 0.928 436 A CB 0.267 19.014 19.000 -0.421 0.000 1.066 436 A HN -0.053 nan 8.150 nan 0.000 0.516 437 T N 0.546 114.905 114.554 -0.325 0.000 2.771 437 T HA 0.638 4.993 4.350 0.008 0.000 0.281 437 T C -1.083 173.385 174.700 -0.387 0.000 0.982 437 T CA 0.104 62.073 62.100 -0.218 0.000 0.978 437 T CB 0.392 69.115 68.868 -0.243 0.000 0.930 437 T HN 0.170 nan 8.240 nan 0.000 0.447 438 F N 1.084 121.193 119.950 0.265 0.000 2.565 438 F HA 0.485 5.017 4.527 0.009 0.000 0.313 438 F C -0.067 175.907 175.800 0.290 0.000 1.091 438 F CA -1.052 57.134 58.000 0.310 0.000 0.915 438 F CB 1.379 40.586 39.000 0.345 0.000 1.208 438 F HN 0.431 nan 8.300 nan 0.000 0.453 439 c N 3.651 122.491 118.600 0.399 0.000 2.281 439 c HA 0.491 5.066 4.570 0.008 0.000 0.325 439 c C -2.361 171.942 174.090 0.355 0.000 1.282 439 c CA -1.726 54.802 56.329 0.332 0.000 1.640 439 c CB 0.704 43.344 42.510 0.216 0.000 2.288 439 c HN 0.433 nan 8.230 nan 0.000 0.507 440 P HA 0.163 nan 4.420 nan 0.000 0.268 440 P C -0.697 176.758 177.300 0.259 0.000 1.204 440 P CA 0.375 63.689 63.100 0.357 0.000 0.768 440 P CB 0.394 32.322 31.700 0.380 0.000 0.842 441 Q N 2.205 122.146 119.800 0.235 0.000 2.315 441 Q HA 0.594 4.939 4.340 0.008 0.000 0.273 441 Q C -1.062 175.027 176.000 0.149 0.000 1.053 441 Q CA -1.078 54.850 55.803 0.209 0.000 0.817 441 Q CB 1.845 30.759 28.738 0.292 0.000 1.326 441 Q HN 0.496 nan 8.270 nan 0.000 0.423 442 A N 2.315 125.199 122.820 0.107 0.000 2.580 442 A HA 0.347 4.672 4.320 0.008 0.000 0.244 442 A C 0.404 178.020 177.584 0.053 0.000 1.045 442 A CA 0.767 52.843 52.037 0.064 0.000 0.761 442 A CB -0.298 18.734 19.000 0.053 0.000 0.962 442 A HN 0.839 nan 8.150 nan 0.000 0.512 443 A N 2.875 125.713 122.820 0.030 0.000 2.598 443 A HA 0.158 4.483 4.320 0.008 0.000 0.239 443 A C 1.286 178.851 177.584 -0.031 0.000 1.032 443 A CA 0.402 52.436 52.037 -0.005 0.000 0.760 443 A CB -0.236 18.750 19.000 -0.022 0.000 0.946 443 A HN 1.005 nan 8.150 nan 0.000 0.512 444 L N 1.686 122.863 121.223 -0.076 0.000 2.131 444 L HA -0.173 4.172 4.340 0.008 0.000 0.210 444 L C 2.091 178.922 176.870 -0.066 0.000 1.092 444 L CA 1.656 56.449 54.840 -0.077 0.000 0.759 444 L CB -0.524 41.459 42.059 -0.127 0.000 0.903 444 L HN 0.997 nan 8.230 nan 0.000 0.435 445 N N 0.078 118.727 118.700 -0.085 0.000 2.322 445 N HA 0.015 4.760 4.740 0.008 0.000 0.194 445 N C 1.220 176.701 175.510 -0.048 0.000 1.126 445 N CA 0.755 53.763 53.050 -0.069 0.000 0.845 445 N CB 0.358 38.791 38.487 -0.091 0.000 0.976 445 N HN 0.246 nan 8.380 nan 0.000 0.475 446 G N -0.209 108.568 108.800 -0.038 0.000 2.184 446 G HA2 -0.299 3.666 3.960 0.008 0.000 0.264 446 G HA3 -0.299 3.666 3.960 0.008 0.000 0.264 446 G C -0.449 174.438 174.900 -0.023 0.000 0.975 446 G CA 0.300 45.386 45.100 -0.023 0.000 0.642 446 G HN 0.532 nan 8.290 nan 0.000 0.536 447 E N 0.496 120.676 120.200 -0.034 0.000 2.070 447 E HA 0.495 4.850 4.350 0.008 0.000 0.261 447 E C 0.999 177.588 176.600 -0.019 0.000 0.926 447 E CA 0.156 56.538 56.400 -0.029 0.000 0.760 447 E CB 0.753 30.429 29.700 -0.040 0.000 1.133 447 E HN 1.225 nan 8.360 nan 0.000 0.420 448 G N 2.582 111.381 108.800 -0.003 0.000 2.554 448 G HA2 -0.264 3.701 3.960 0.008 0.000 0.253 448 G HA3 -0.264 3.701 3.960 0.008 0.000 0.253 448 G C -0.015 174.898 174.900 0.021 0.000 1.172 448 G CA -0.051 45.058 45.100 0.015 0.000 0.950 448 G HN 0.539 nan 8.290 nan 0.000 0.557 449 T N -0.591 114.003 114.554 0.066 0.000 2.916 449 T HA 0.678 5.033 4.350 0.008 0.000 0.292 449 T C -0.762 174.031 174.700 0.154 0.000 1.055 449 T CA 0.681 62.837 62.100 0.093 0.000 1.009 449 T CB 1.662 70.583 68.868 0.089 0.000 1.118 449 T HN 1.185 nan 8.240 nan 0.000 0.497 450 S N 2.810 118.614 115.700 0.173 0.000 2.707 450 S HA 0.479 4.954 4.470 0.008 0.000 0.312 450 S C -0.504 174.300 174.600 0.340 0.000 1.116 450 S CA -0.619 57.724 58.200 0.238 0.000 1.078 450 S CB 0.505 63.784 63.200 0.132 0.000 0.997 450 S HN 0.597 nan 8.310 nan 0.000 0.477 451 L N 3.891 125.267 121.223 0.255 0.000 2.385 451 L HA 0.391 4.735 4.340 0.008 0.000 0.285 451 L C 0.797 177.884 176.870 0.362 0.000 1.125 451 L CA -0.224 54.698 54.840 0.137 0.000 0.890 451 L CB -0.046 41.639 42.059 -0.624 0.000 1.251 451 L HN 0.430 nan 8.230 nan 0.000 0.445 452 R N 2.196 122.866 120.500 0.284 0.000 2.390 452 R HA 0.193 4.538 4.340 0.008 0.000 0.291 452 R C 0.231 176.639 176.300 0.180 0.000 1.070 452 R CA -0.245 55.791 56.100 -0.107 0.000 1.014 452 R CB 1.220 31.323 30.300 -0.329 0.000 1.007 452 R HN 0.557 nan 8.270 nan 0.000 0.466 453 S N 3.568 119.365 115.700 0.161 0.000 2.533 453 S HA -0.056 4.419 4.470 0.008 0.000 0.282 453 S C 0.791 175.375 174.600 -0.028 0.000 1.304 453 S CA -0.475 57.807 58.200 0.137 0.000 1.063 453 S CB 0.428 63.731 63.200 0.172 0.000 0.881 453 S HN 0.741 nan 8.310 nan 0.000 0.493 454 W N 4.537 125.717 121.300 -0.200 0.000 2.379 454 W HA -0.101 4.563 4.660 0.007 0.000 0.307 454 W C 2.407 178.798 176.519 -0.214 0.000 1.200 454 W CA 1.732 58.931 57.345 -0.243 0.000 1.297 454 W CB -0.746 28.590 29.460 -0.207 0.000 1.140 454 W HN 0.862 nan 8.180 nan 0.000 0.507 455 S N -1.537 114.155 115.700 -0.013 0.000 2.436 455 S HA -0.092 4.383 4.470 0.008 0.000 0.228 455 S C 0.291 174.882 174.600 -0.016 0.000 1.014 455 S CA 0.606 58.770 58.200 -0.061 0.000 0.950 455 S CB -0.693 62.742 63.200 0.391 0.000 0.784 455 S HN 0.267 nan 8.310 nan 0.000 0.504 456 Y N 2.309 122.591 120.300 -0.029 0.000 2.748 456 Y HA 0.404 4.960 4.550 0.009 0.000 0.359 456 Y C -2.029 173.792 175.900 -0.131 0.000 1.030 456 Y CA -2.231 55.859 58.100 -0.017 0.000 1.169 456 Y CB 1.598 40.059 38.460 0.002 0.000 1.127 456 Y HN 0.138 nan 8.280 nan 0.000 0.644 457 P HA -0.178 nan 4.420 nan 0.000 0.226 457 P C 1.205 178.420 177.300 -0.143 0.000 1.146 457 P CA 1.543 64.495 63.100 -0.247 0.000 0.773 457 P CB 0.053 31.520 31.700 -0.388 0.000 0.772 458 T N -4.163 110.381 114.554 -0.018 0.000 3.129 458 T HA 0.141 4.496 4.350 0.008 0.000 0.251 458 T C 0.905 175.663 174.700 0.096 0.000 1.117 458 T CA -0.107 62.020 62.100 0.044 0.000 1.034 458 T CB -0.140 68.750 68.868 0.037 0.000 0.968 458 T HN 0.099 nan 8.240 nan 0.000 0.526 459 R N -0.086 120.434 120.500 0.032 0.000 2.711 459 R HA 0.673 5.018 4.340 0.008 0.000 0.284 459 R C -1.515 174.838 176.300 0.089 0.000 0.968 459 R CA -0.774 55.409 56.100 0.137 0.000 0.924 459 R CB 1.532 31.863 30.300 0.053 0.000 1.162 459 R HN 0.277 nan 8.270 nan 0.000 0.465 460 Y N 0.259 120.754 120.300 0.325 0.000 2.605 460 Y HA 0.361 4.917 4.550 0.008 0.000 0.343 460 Y C -0.233 175.880 175.900 0.354 0.000 1.036 460 Y CA -1.059 57.253 58.100 0.353 0.000 1.065 460 Y CB 1.129 39.750 38.460 0.270 0.000 1.288 460 Y HN 0.356 nan 8.280 nan 0.000 0.481 461 F N 3.067 123.171 119.950 0.256 0.000 2.602 461 F HA 0.186 4.718 4.527 0.008 0.000 0.385 461 F C 0.488 176.422 175.800 0.223 0.000 1.063 461 F CA 0.270 58.309 58.000 0.066 0.000 1.233 461 F CB 0.179 39.084 39.000 -0.158 0.000 1.067 461 F HN 0.174 nan 8.300 nan 0.000 0.564 462 R N 3.935 124.595 120.500 0.267 0.000 2.522 462 R HA 0.190 4.535 4.340 0.008 0.000 0.283 462 R C -1.552 174.884 176.300 0.226 0.000 1.074 462 R CA -0.872 55.346 56.100 0.197 0.000 0.925 462 R CB 0.981 31.360 30.300 0.131 0.000 1.205 462 R HN 0.842 nan 8.270 nan 0.000 0.436 463 H N 2.016 121.223 119.070 0.229 0.000 2.562 463 H HA 0.439 4.999 4.556 0.008 0.000 0.314 463 H C -1.547 173.905 175.328 0.207 0.000 1.079 463 H CA -0.493 55.660 56.048 0.176 0.000 1.349 463 H CB 0.986 30.821 29.762 0.122 0.000 1.432 463 H HN 0.512 nan 8.280 nan 0.000 0.479 464 Y N 2.658 123.092 120.300 0.222 0.000 2.327 464 Y HA 0.204 4.759 4.550 0.008 0.000 0.325 464 Y C -0.426 175.592 175.900 0.196 0.000 0.999 464 Y CA -0.986 57.216 58.100 0.170 0.000 1.195 464 Y CB 0.934 39.523 38.460 0.215 0.000 1.132 464 Y HN 1.062 nan 8.280 nan 0.000 0.455 465 E N 4.729 124.746 120.200 -0.305 0.000 2.389 465 E HA -0.356 3.999 4.350 0.008 0.000 0.243 465 E C -0.236 176.353 176.600 -0.019 0.000 1.154 465 E CA 0.740 57.018 56.400 -0.203 0.000 0.723 465 E CB -1.114 28.456 29.700 -0.216 0.000 1.261 465 E HN 0.901 nan 8.360 nan 0.000 0.390 466 N N -2.725 115.970 118.700 -0.009 0.000 2.800 466 N HA -0.177 4.567 4.740 0.008 0.000 0.250 466 N C -0.593 174.939 175.510 0.036 0.000 1.078 466 N CA 1.366 54.424 53.050 0.012 0.000 0.804 466 N CB -1.069 37.427 38.487 0.015 0.000 1.135 466 N HN 0.224 nan 8.380 nan 0.000 0.565 467 V N 0.958 120.918 119.914 0.076 0.000 2.680 467 V HA 0.473 4.597 4.120 0.008 0.000 0.309 467 V C 0.311 176.292 176.094 -0.188 0.000 1.052 467 V CA -0.930 61.324 62.300 -0.077 0.000 0.908 467 V CB 2.755 34.521 31.823 -0.095 0.000 1.001 467 V HN 0.000 nan 8.190 nan 0.000 0.431 468 L N 3.900 124.891 121.223 -0.388 0.000 2.312 468 L HA 0.572 4.917 4.340 0.008 0.000 0.281 468 L C -0.774 175.650 176.870 -0.742 0.000 1.070 468 L CA 0.144 54.744 54.840 -0.401 0.000 0.805 468 L CB 0.913 42.718 42.059 -0.424 0.000 1.174 468 L HN 0.640 nan 8.230 nan 0.000 0.434 469 Y N 0.430 120.587 120.300 -0.239 0.000 2.638 469 Y HA 0.593 5.147 4.550 0.008 0.000 0.339 469 Y C 0.163 175.976 175.900 -0.146 0.000 1.084 469 Y CA -1.091 56.817 58.100 -0.319 0.000 1.068 469 Y CB 1.747 39.827 38.460 -0.634 0.000 1.294 469 Y HN 0.533 nan 8.280 nan 0.000 0.480 470 A N 1.214 124.122 122.820 0.148 0.000 2.582 470 A HA 0.778 5.103 4.320 0.008 0.000 0.336 470 A C -0.513 177.220 177.584 0.248 0.000 1.445 470 A CA -0.201 51.962 52.037 0.210 0.000 0.997 470 A CB -0.885 18.227 19.000 0.187 0.000 1.148 470 A HN 0.716 nan 8.150 nan 0.000 0.514 471 A N 1.927 124.944 122.820 0.328 0.000 2.320 471 A HA 0.829 5.154 4.320 0.008 0.000 0.334 471 A C 0.496 178.315 177.584 0.393 0.000 1.147 471 A CA -0.069 52.185 52.037 0.362 0.000 0.820 471 A CB 0.825 20.095 19.000 0.449 0.000 1.218 471 A HN 1.422 nan 8.150 nan 0.000 0.482 472 S N 0.733 116.535 115.700 0.171 0.000 2.638 472 S HA 0.394 4.869 4.470 0.008 0.000 0.298 472 S C -0.137 174.283 174.600 -0.300 0.000 1.111 472 S CA -0.818 57.400 58.200 0.031 0.000 1.027 472 S CB 1.042 64.176 63.200 -0.110 0.000 1.064 472 S HN 0.614 nan 8.310 nan 0.000 0.525 473 N N 1.389 119.580 118.700 -0.849 0.000 2.605 473 N HA 0.377 5.122 4.740 0.008 0.000 0.282 473 N C 0.383 175.558 175.510 -0.559 0.000 1.206 473 N CA 1.339 53.569 53.050 -1.365 0.000 1.074 473 N CB -1.054 36.650 38.487 -1.306 0.000 1.434 473 N HN 1.223 nan 8.380 nan 0.000 0.506 474 G N 0.217 108.791 108.800 -0.377 0.000 2.788 474 G HA2 0.418 4.383 3.960 0.008 0.000 0.686 474 G HA3 0.418 4.383 3.960 0.008 0.000 0.686 474 G C -0.214 174.547 174.900 -0.232 0.000 1.147 474 G CA -0.441 44.511 45.100 -0.247 0.000 0.755 474 G HN 0.858 nan 8.290 nan 0.000 0.634 475 G N -1.490 107.177 108.800 -0.222 0.000 2.315 475 G HA2 0.654 4.619 3.960 0.008 0.000 0.294 475 G HA3 0.654 4.619 3.960 0.008 0.000 0.294 475 G C 0.827 175.582 174.900 -0.241 0.000 1.300 475 G CA 0.800 45.762 45.100 -0.230 0.000 0.843 475 G HN 2.194 nan 8.290 nan 0.000 0.527 476 V N -2.145 117.630 119.914 -0.232 0.000 3.217 476 V HA 0.244 4.369 4.120 0.008 0.000 0.264 476 V C 0.713 176.633 176.094 -0.291 0.000 1.135 476 V CA 1.439 63.615 62.300 -0.206 0.000 1.142 476 V CB -0.682 31.064 31.823 -0.130 0.000 0.754 476 V HN 0.487 nan 8.190 nan 0.000 0.484 477 Q N 1.158 120.670 119.800 -0.481 0.000 2.222 477 Q HA 0.436 4.781 4.340 0.008 0.000 0.252 477 Q C 1.556 177.082 176.000 -0.789 0.000 0.926 477 Q CA 0.553 55.896 55.803 -0.766 0.000 0.899 477 Q CB 1.623 29.460 28.738 -1.503 0.000 1.250 477 Q HN 0.553 nan 8.270 nan 0.000 0.441 478 T N -1.353 112.806 114.554 -0.659 0.000 2.759 478 T HA -0.198 4.156 4.350 0.008 0.000 0.269 478 T C 1.249 175.433 174.700 -0.861 0.000 1.042 478 T CA 1.642 63.434 62.100 -0.515 0.000 1.140 478 T CB -0.456 68.262 68.868 -0.249 0.000 0.864 478 T HN 0.635 nan 8.240 nan 0.000 0.455 479 F N 1.368 120.768 119.950 -0.917 0.000 2.802 479 F HA 0.364 4.896 4.527 0.008 0.000 0.300 479 F C 0.922 176.355 175.800 -0.613 0.000 1.168 479 F CA -0.523 56.723 58.000 -1.256 0.000 1.433 479 F CB -0.675 37.537 39.000 -1.313 0.000 1.115 479 F HN 0.024 nan 8.300 nan 0.000 0.582 480 D N 0.380 120.444 120.400 -0.561 0.000 2.328 480 D HA -0.016 4.628 4.640 0.008 0.000 0.221 480 D C 0.734 176.929 176.300 -0.174 0.000 1.072 480 D CA 0.264 54.106 54.000 -0.263 0.000 0.850 480 D CB 0.020 40.605 40.800 -0.358 0.000 0.922 480 D HN 0.258 nan 8.370 nan 0.000 0.516 481 S N 0.681 116.263 115.700 -0.197 0.000 2.573 481 S HA -0.086 4.388 4.470 0.008 0.000 0.297 481 S C 1.354 175.972 174.600 0.030 0.000 1.280 481 S CA 0.060 58.217 58.200 -0.070 0.000 1.061 481 S CB 0.740 63.953 63.200 0.022 0.000 0.812 481 S HN 0.057 nan 8.310 nan 0.000 0.500 482 K N 2.384 122.774 120.400 -0.017 0.000 2.365 482 K HA -0.013 4.312 4.320 0.008 0.000 0.199 482 K C 0.476 177.122 176.600 0.077 0.000 1.045 482 K CA 0.520 56.803 56.287 -0.006 0.000 0.962 482 K CB -0.201 32.257 32.500 -0.070 0.000 0.759 482 K HN 0.557 nan 8.250 nan 0.000 0.469 483 T N 1.551 116.151 114.554 0.077 0.000 2.784 483 T HA -0.038 4.317 4.350 0.008 0.000 0.291 483 T C 0.511 175.268 174.700 0.095 0.000 0.942 483 T CA 0.396 62.544 62.100 0.080 0.000 1.161 483 T CB 0.662 69.580 68.868 0.083 0.000 0.885 483 T HN 0.280 nan 8.240 nan 0.000 0.534 484 S N 2.560 118.301 115.700 0.068 0.000 3.382 484 S HA -0.229 4.246 4.470 0.008 0.000 0.293 484 S C 0.951 175.550 174.600 -0.003 0.000 1.262 484 S CA 0.871 59.087 58.200 0.028 0.000 0.969 484 S CB -2.030 61.178 63.200 0.014 0.000 1.136 484 S HN 0.719 nan 8.310 nan 0.000 0.635 485 F N 2.476 122.385 119.950 -0.069 0.000 2.025 485 F HA -0.134 4.398 4.527 0.008 0.000 0.297 485 F C 1.838 177.560 175.800 -0.130 0.000 1.132 485 F CA 2.693 60.639 58.000 -0.091 0.000 1.191 485 F CB -0.809 38.143 39.000 -0.080 0.000 0.963 485 F HN 0.425 nan 8.300 nan 0.000 0.481 486 N N 0.818 119.495 118.700 -0.037 0.000 2.060 486 N HA -0.235 4.510 4.740 0.008 0.000 0.195 486 N C 1.509 176.863 175.510 -0.260 0.000 1.028 486 N CA 1.736 54.694 53.050 -0.153 0.000 0.861 486 N CB -0.665 37.804 38.487 -0.031 0.000 1.029 486 N HN 0.345 nan 8.380 nan 0.000 0.428 487 N N 0.677 119.259 118.700 -0.198 0.000 2.142 487 N HA -0.085 4.659 4.740 0.008 0.000 0.186 487 N C 0.593 175.911 175.510 -0.320 0.000 1.023 487 N CA 0.883 53.814 53.050 -0.198 0.000 0.852 487 N CB -0.351 38.080 38.487 -0.094 0.000 0.998 487 N HN 0.279 nan 8.380 nan 0.000 0.424 488 D N 0.135 120.286 120.400 -0.415 0.000 2.378 488 D HA -0.066 4.579 4.640 0.008 0.000 0.222 488 D C 1.501 177.434 176.300 -0.612 0.000 0.980 488 D CA 0.410 54.005 54.000 -0.674 0.000 0.907 488 D CB 0.187 40.554 40.800 -0.721 0.000 0.899 488 D HN 0.267 nan 8.370 nan 0.000 0.527 489 V N -3.215 116.332 119.914 -0.612 0.000 3.276 489 V HA 0.318 4.443 4.120 0.008 0.000 0.319 489 V C 0.305 176.182 176.094 -0.362 0.000 1.427 489 V CA -0.355 61.693 62.300 -0.420 0.000 1.102 489 V CB 0.277 31.725 31.823 -0.625 0.000 1.020 489 V HN -0.200 nan 8.190 nan 0.000 0.456 490 S N 1.425 116.776 115.700 -0.582 0.000 2.456 490 S HA 0.835 5.310 4.470 0.008 0.000 0.316 490 S C -1.027 173.203 174.600 -0.617 0.000 1.089 490 S CA -0.160 57.806 58.200 -0.390 0.000 1.101 490 S CB 0.947 63.996 63.200 -0.251 0.000 0.995 490 S HN 0.396 nan 8.310 nan 0.000 0.468 491 F N 1.185 121.131 119.950 -0.007 0.000 2.565 491 F HA 0.405 4.937 4.527 0.008 0.000 0.313 491 F C 0.413 176.217 175.800 0.007 0.000 1.091 491 F CA -0.951 57.050 58.000 0.001 0.000 0.915 491 F CB 1.278 40.279 39.000 0.001 0.000 1.208 491 F HN 0.303 nan 8.300 nan 0.000 0.453 492 E N 3.107 123.414 120.200 0.178 0.000 2.259 492 E HA 0.331 4.686 4.350 0.008 0.000 0.281 492 E C -0.332 176.365 176.600 0.161 0.000 1.027 492 E CA -0.246 56.224 56.400 0.117 0.000 0.838 492 E CB 1.620 31.361 29.700 0.068 0.000 1.066 492 E HN 0.491 nan 8.360 nan 0.000 0.401 493 I N 3.349 123.995 120.570 0.128 0.000 2.352 493 I HA 0.095 4.269 4.170 0.008 0.000 0.290 493 I C 0.776 176.969 176.117 0.126 0.000 1.036 493 I CA 0.181 61.578 61.300 0.163 0.000 1.336 493 I CB 0.451 38.518 38.000 0.113 0.000 1.407 493 I HN 0.239 nan 8.210 nan 0.000 0.497 494 E N 3.609 123.898 120.200 0.150 0.000 2.378 494 E HA 0.402 4.757 4.350 0.008 0.000 0.265 494 E C -0.747 175.871 176.600 0.029 0.000 0.932 494 E CA -0.991 55.458 56.400 0.081 0.000 0.795 494 E CB 1.581 31.341 29.700 0.101 0.000 1.296 494 E HN 0.390 nan 8.360 nan 0.000 0.438 495 T N 1.374 115.901 114.554 -0.045 0.000 2.928 495 T HA 0.188 4.543 4.350 0.008 0.000 0.305 495 T C 0.103 174.706 174.700 -0.163 0.000 1.035 495 T CA -0.183 61.870 62.100 -0.077 0.000 1.145 495 T CB 0.492 69.301 68.868 -0.099 0.000 0.963 495 T HN 0.512 nan 8.240 nan 0.000 0.545 496 A N 2.609 125.374 122.820 -0.091 0.000 2.462 496 A HA 0.374 4.698 4.320 0.008 0.000 0.243 496 A C 0.955 178.441 177.584 -0.164 0.000 1.076 496 A CA -0.380 51.601 52.037 -0.093 0.000 0.773 496 A CB -0.237 18.755 19.000 -0.012 0.000 1.010 496 A HN 0.838 nan 8.150 nan 0.000 0.493 497 F N 2.082 121.957 119.950 -0.125 0.000 2.171 497 F HA -0.100 4.432 4.527 0.008 0.000 0.300 497 F C 2.486 178.221 175.800 -0.108 0.000 1.090 497 F CA 2.070 59.984 58.000 -0.143 0.000 1.293 497 F CB -0.196 38.681 39.000 -0.206 0.000 1.013 497 F HN 0.599 nan 8.300 nan 0.000 0.486 498 A N -0.708 122.152 122.820 0.068 0.000 2.261 498 A HA 0.228 4.553 4.320 0.008 0.000 0.208 498 A C 1.071 178.649 177.584 -0.010 0.000 1.223 498 A CA 0.886 52.925 52.037 0.004 0.000 0.833 498 A CB -0.850 18.124 19.000 -0.043 0.000 0.830 498 A HN 0.289 nan 8.150 nan 0.000 0.483 499 S N 0.000 115.691 115.700 -0.014 0.000 2.498 499 S HA 0.000 4.475 4.470 0.008 0.000 0.327 499 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 499 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 499 S HN 0.000 nan 8.310 nan 0.000 0.517