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 2vlb_1_B DATA FIRST_RESID 6 DATA SEQUENCE TPTIGMIVPP AAGLVPADGA RLYPDLPFIA SGLGXXXXXX XXYDAVIESV DATA SEQUENCE VDHARRLQKQ GAAVVSLMGT SLSFYRGAAF NAALTVAMRE ATGLPCTTMS DATA SEQUENCE TAVLNGLRAL GVRRVALATA YIDDVNERLA AFLAEESLVP TGCRSLGITX DATA SEQUENCE XXXXXXXDTA TLVDLCVRAF EAAPDSDGIL LSCGGLLTLD AIPEVERRLG DATA SEQUENCE VPVVSSSPAG FWDAVRLAGG GAKARPGYGR LFD 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.648 174.700 -0.087 0.000 1.109 6 T CA 0.000 62.058 62.100 -0.069 0.000 1.349 6 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 7 P HA 0.558 nan 4.420 nan 0.000 0.287 7 P C -0.761 176.446 177.300 -0.155 0.000 1.281 7 P CA 0.061 63.093 63.100 -0.112 0.000 0.781 7 P CB 0.671 32.307 31.700 -0.107 0.000 0.903 8 T N 3.641 118.116 114.554 -0.132 0.000 2.870 8 T HA 0.277 4.627 4.350 0.000 0.000 0.300 8 T C 0.605 175.214 174.700 -0.152 0.000 0.989 8 T CA 0.107 62.116 62.100 -0.152 0.000 1.139 8 T CB 0.041 68.855 68.868 -0.089 0.000 0.920 8 T HN 0.252 nan 8.240 nan 0.000 0.537 9 I N 2.671 123.113 120.570 -0.214 0.000 2.336 9 I HA 0.468 4.638 4.170 0.000 0.000 0.292 9 I C 0.937 177.071 176.117 0.027 0.000 0.991 9 I CA -0.513 60.721 61.300 -0.111 0.000 1.227 9 I CB 1.370 39.288 38.000 -0.138 0.000 1.366 9 I HN 0.655 nan 8.210 nan 0.000 0.466 10 G N 6.792 115.605 108.800 0.022 0.000 2.379 10 G HA2 0.750 4.710 3.960 0.000 0.000 0.327 10 G HA3 0.750 4.710 3.960 0.000 0.000 0.327 10 G C -0.785 174.131 174.900 0.026 0.000 1.145 10 G CA -0.595 44.528 45.100 0.040 0.000 0.905 10 G HN 0.456 nan 8.290 nan 0.000 0.466 11 M N 1.929 121.545 119.600 0.027 0.000 2.326 11 M HA 0.398 4.878 4.480 0.000 0.000 0.306 11 M C -0.686 175.605 176.300 -0.015 0.000 1.054 11 M CA -0.468 54.816 55.300 -0.026 0.000 0.922 11 M CB 2.725 35.273 32.600 -0.087 0.000 1.632 11 M HN 0.277 nan 8.290 nan 0.000 0.436 12 I N 4.178 124.731 120.570 -0.029 0.000 2.325 12 I HA 0.416 4.586 4.170 0.000 0.000 0.291 12 I C -0.194 175.889 176.117 -0.057 0.000 1.019 12 I CA -0.885 60.399 61.300 -0.027 0.000 1.302 12 I CB 0.856 38.844 38.000 -0.020 0.000 1.401 12 I HN 0.417 nan 8.210 nan 0.000 0.485 13 V N 3.988 123.865 119.914 -0.063 0.000 2.769 13 V HA 0.501 4.621 4.120 0.000 0.000 0.312 13 V C -2.376 173.666 176.094 -0.087 0.000 1.061 13 V CA -1.828 60.432 62.300 -0.065 0.000 0.931 13 V CB 1.609 33.407 31.823 -0.041 0.000 1.010 13 V HN 0.407 nan 8.190 nan 0.000 0.433 14 P HA 0.033 nan 4.420 nan 0.000 0.215 14 P C -2.152 175.104 177.300 -0.074 0.000 1.157 14 P CA 1.345 64.395 63.100 -0.084 0.000 0.874 14 P CB -1.277 30.377 31.700 -0.077 0.000 0.790 15 P HA 0.070 nan 4.420 nan 0.000 0.274 15 P C 0.562 177.841 177.300 -0.035 0.000 1.231 15 P CA 0.257 63.334 63.100 -0.038 0.000 0.790 15 P CB 0.349 32.034 31.700 -0.025 0.000 0.951 16 A N 2.940 125.746 122.820 -0.022 0.000 1.940 16 A HA -0.178 4.142 4.320 0.000 0.000 0.219 16 A C 2.122 179.710 177.584 0.007 0.000 1.176 16 A CA 2.154 54.187 52.037 -0.007 0.000 0.631 16 A CB -1.689 17.314 19.000 0.004 0.000 0.814 16 A HN 0.563 nan 8.150 nan 0.000 0.446 17 A N -1.056 121.767 122.820 0.004 0.000 1.940 17 A HA 0.251 4.571 4.320 0.000 0.000 0.219 17 A C 2.083 179.677 177.584 0.017 0.000 1.176 17 A CA 1.715 53.758 52.037 0.011 0.000 0.631 17 A CB -1.400 17.604 19.000 0.007 0.000 0.814 17 A HN 2.087 nan 8.150 nan 0.000 0.446 18 G N -1.124 107.682 108.800 0.010 0.000 2.333 18 G HA2 -0.191 3.769 3.960 0.000 0.000 0.296 18 G HA3 -0.191 3.769 3.960 0.000 0.000 0.296 18 G C -0.172 174.744 174.900 0.027 0.000 1.059 18 G CA 0.428 45.538 45.100 0.017 0.000 1.050 18 G HN 0.563 nan 8.290 nan 0.000 0.508 19 L N -0.336 120.900 121.223 0.022 0.000 2.334 19 L HA 0.482 4.822 4.340 0.000 0.000 0.277 19 L C 1.197 178.091 176.870 0.040 0.000 1.075 19 L CA -1.327 53.532 54.840 0.032 0.000 0.804 19 L CB 1.601 43.674 42.059 0.023 0.000 1.174 19 L HN -0.007 nan 8.230 nan 0.000 0.438 20 V N 3.743 123.694 119.914 0.062 0.000 2.509 20 V HA -0.014 4.106 4.120 0.000 0.000 0.297 20 V C -1.762 174.388 176.094 0.093 0.000 1.014 20 V CA -0.898 61.453 62.300 0.085 0.000 1.127 20 V CB -0.186 31.709 31.823 0.120 0.000 0.925 20 V HN 0.644 nan 8.190 nan 0.000 0.480 21 P HA 0.037 nan 4.420 nan 0.000 0.264 21 P C 0.744 178.087 177.300 0.071 0.000 1.183 21 P CA 0.398 63.593 63.100 0.159 0.000 0.763 21 P CB 0.623 32.493 31.700 0.284 0.000 0.807 22 A N 3.576 126.381 122.820 -0.026 0.000 1.958 22 A HA -0.258 4.062 4.320 0.000 0.000 0.221 22 A C 1.711 179.137 177.584 -0.264 0.000 1.178 22 A CA 2.030 53.999 52.037 -0.114 0.000 0.642 22 A CB -1.102 17.846 19.000 -0.086 0.000 0.816 22 A HN 0.498 nan 8.150 nan 0.000 0.453 23 D N -0.344 119.853 120.400 -0.338 0.000 2.221 23 D HA -0.075 4.565 4.640 0.000 0.000 0.204 23 D C 1.989 177.699 176.300 -0.983 0.000 0.982 23 D CA 1.217 54.875 54.000 -0.569 0.000 0.857 23 D CB -0.660 39.881 40.800 -0.433 0.000 0.934 23 D HN 0.468 nan 8.370 nan 0.000 0.475 24 G N 0.856 108.844 108.800 -1.353 0.000 2.446 24 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 24 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 24 G C 1.671 176.250 174.900 -0.534 0.000 1.168 24 G CA 1.129 45.414 45.100 -1.359 0.000 0.771 24 G HN 0.404 nan 8.290 nan 0.000 0.551 25 A N 0.527 123.149 122.820 -0.330 0.000 2.121 25 A HA 0.031 4.351 4.320 0.000 0.000 0.218 25 A C 2.431 179.917 177.584 -0.164 0.000 1.154 25 A CA 1.449 53.400 52.037 -0.145 0.000 0.679 25 A CB -0.188 18.755 19.000 -0.095 0.000 0.795 25 A HN 0.449 nan 8.150 nan 0.000 0.458 26 R N -0.898 119.420 120.500 -0.303 0.000 2.146 26 R HA 0.256 4.596 4.340 0.000 0.000 0.206 26 R C 1.773 177.844 176.300 -0.381 0.000 1.049 26 R CA 0.648 56.564 56.100 -0.307 0.000 1.029 26 R CB -0.468 29.576 30.300 -0.427 0.000 0.949 26 R HN 0.445 nan 8.270 nan 0.000 0.471 27 L N -0.163 120.704 121.223 -0.592 0.000 2.068 27 L HA -0.004 4.336 4.340 0.000 0.000 0.204 27 L C 0.343 176.792 176.870 -0.702 0.000 1.076 27 L CA 1.091 55.454 54.840 -0.794 0.000 0.753 27 L CB 0.060 41.517 42.059 -1.004 0.000 0.910 27 L HN 0.081 nan 8.230 nan 0.000 0.439 28 Y N -1.525 118.751 120.300 -0.040 0.000 2.662 28 Y HA 0.273 4.823 4.550 0.000 0.000 0.358 28 Y C -1.908 174.097 175.900 0.176 0.000 1.041 28 Y CA -2.122 56.067 58.100 0.148 0.000 1.184 28 Y CB 0.256 38.937 38.460 0.367 0.000 1.114 28 Y HN -0.065 nan 8.280 nan 0.000 0.650 29 P HA -0.079 nan 4.420 nan 0.000 0.219 29 P C 0.675 178.072 177.300 0.161 0.000 1.150 29 P CA 1.455 64.639 63.100 0.141 0.000 0.814 29 P CB 0.532 32.273 31.700 0.069 0.000 0.787 30 D N -1.107 119.391 120.400 0.163 0.000 2.340 30 D HA 0.087 4.727 4.640 0.000 0.000 0.220 30 D C 0.586 176.937 176.300 0.084 0.000 1.039 30 D CA 0.376 54.441 54.000 0.110 0.000 0.866 30 D CB 0.142 40.996 40.800 0.089 0.000 0.913 30 D HN 0.228 nan 8.370 nan 0.000 0.523 31 L N 1.682 122.978 121.223 0.121 0.000 2.334 31 L HA 0.358 4.698 4.340 0.000 0.000 0.275 31 L C -2.246 174.526 176.870 -0.163 0.000 1.036 31 L CA -1.904 52.892 54.840 -0.075 0.000 0.807 31 L CB 1.333 43.273 42.059 -0.199 0.000 1.231 31 L HN -0.303 nan 8.230 nan 0.000 0.438 32 P HA 0.364 nan 4.420 nan 0.000 0.287 32 P C -1.218 175.838 177.300 -0.407 0.000 1.307 32 P CA -0.018 62.957 63.100 -0.207 0.000 0.777 32 P CB 0.319 31.933 31.700 -0.143 0.000 0.883 33 F N 3.353 123.340 119.950 0.062 0.000 2.546 33 F HA 0.592 5.119 4.527 0.000 0.000 0.320 33 F C 0.721 176.550 175.800 0.049 0.000 1.076 33 F CA -0.959 57.081 58.000 0.067 0.000 0.928 33 F CB 1.659 40.744 39.000 0.141 0.000 1.189 33 F HN 0.193 nan 8.300 nan 0.000 0.465 34 I N 0.211 120.911 120.570 0.216 0.000 2.828 34 I HA 1.015 5.185 4.170 0.000 0.000 0.302 34 I C -1.175 175.012 176.117 0.115 0.000 1.101 34 I CA -1.063 60.317 61.300 0.134 0.000 1.031 34 I CB 2.171 40.215 38.000 0.073 0.000 1.231 34 I HN 0.618 nan 8.210 nan 0.000 0.427 35 A N 2.509 125.380 122.820 0.086 0.000 2.515 35 A HA 0.845 5.165 4.320 0.000 0.000 0.296 35 A C -0.987 176.634 177.584 0.062 0.000 1.094 35 A CA -0.648 51.427 52.037 0.063 0.000 0.718 35 A CB 1.970 21.001 19.000 0.052 0.000 1.307 35 A HN 0.766 nan 8.150 nan 0.000 0.408 36 S N 0.053 115.792 115.700 0.065 0.000 2.614 36 S HA 0.648 5.118 4.470 0.000 0.000 0.288 36 S C -0.106 174.539 174.600 0.075 0.000 1.137 36 S CA 0.155 58.424 58.200 0.115 0.000 0.992 36 S CB 1.031 64.336 63.200 0.175 0.000 1.026 36 S HN 1.715 nan 8.310 nan 0.000 0.486 37 G N 3.656 112.490 108.800 0.056 0.000 2.348 37 G HA2 0.493 4.453 3.960 0.000 0.000 0.312 37 G HA3 0.493 4.453 3.960 0.000 0.000 0.312 37 G C 0.676 175.438 174.900 -0.230 0.000 1.126 37 G CA -0.677 44.388 45.100 -0.058 0.000 0.865 37 G HN 0.772 nan 8.290 nan 0.000 0.474 38 L N 2.142 123.160 121.223 -0.341 0.000 2.109 38 L HA 0.184 4.524 4.340 0.000 0.000 0.207 38 L C 1.866 178.613 176.870 -0.206 0.000 1.086 38 L CA 1.135 55.688 54.840 -0.479 0.000 0.760 38 L CB -0.820 41.052 42.059 -0.311 0.000 0.910 38 L HN 0.912 nan 8.230 nan 0.000 0.437 49 D N 1.915 122.416 120.400 0.167 0.000 2.123 49 D HA -0.085 4.555 4.640 0.000 0.000 0.196 49 D C 2.164 178.527 176.300 0.106 0.000 0.992 49 D CA 2.067 56.180 54.000 0.188 0.000 0.833 49 D CB -0.061 40.799 40.800 0.100 0.000 0.954 49 D HN 0.564 nan 8.370 nan 0.000 0.455 50 A N 0.424 123.270 122.820 0.043 0.000 1.897 50 A HA -0.080 4.240 4.320 0.000 0.000 0.215 50 A C 2.559 180.185 177.584 0.071 0.000 1.181 50 A CA 0.880 52.942 52.037 0.042 0.000 0.620 50 A CB -0.667 18.338 19.000 0.008 0.000 0.821 50 A HN 0.119 nan 8.150 nan 0.000 0.443 51 V N 0.493 120.460 119.914 0.088 0.000 2.282 51 V HA -0.327 3.793 4.120 0.000 0.000 0.249 51 V C 2.441 178.620 176.094 0.142 0.000 1.057 51 V CA 2.331 64.699 62.300 0.113 0.000 1.032 51 V CB -0.783 31.126 31.823 0.144 0.000 0.645 51 V HN 0.582 nan 8.190 nan 0.000 0.447 52 I N -0.401 120.281 120.570 0.186 0.000 2.179 52 I HA -0.186 3.984 4.170 0.000 0.000 0.242 52 I C 2.653 178.824 176.117 0.090 0.000 1.088 52 I CA 1.391 62.778 61.300 0.145 0.000 1.357 52 I CB -0.512 37.580 38.000 0.153 0.000 1.051 52 I HN 0.303 nan 8.210 nan 0.000 0.409 53 E N 0.270 120.523 120.200 0.089 0.000 2.077 53 E HA -0.219 4.131 4.350 0.000 0.000 0.193 53 E C 2.301 178.952 176.600 0.086 0.000 0.989 53 E CA 1.580 58.022 56.400 0.070 0.000 0.800 53 E CB -0.460 29.276 29.700 0.060 0.000 0.746 53 E HN 0.377 nan 8.360 nan 0.000 0.452 54 S N 0.324 116.089 115.700 0.108 0.000 2.383 54 S HA -0.093 4.377 4.470 0.000 0.000 0.227 54 S C 2.174 176.906 174.600 0.220 0.000 1.026 54 S CA 0.928 59.233 58.200 0.175 0.000 0.981 54 S CB -0.072 63.204 63.200 0.127 0.000 0.818 54 S HN 0.048 nan 8.310 nan 0.000 0.472 55 V N 1.537 121.520 119.914 0.115 0.000 2.295 55 V HA -0.130 3.991 4.120 0.000 0.000 0.246 55 V C 2.517 178.665 176.094 0.090 0.000 1.049 55 V CA 1.864 64.216 62.300 0.086 0.000 1.024 55 V CB -0.739 31.114 31.823 0.049 0.000 0.648 55 V HN 0.430 nan 8.190 nan 0.000 0.447 56 V N 0.559 120.510 119.914 0.061 0.000 2.287 56 V HA -0.320 3.800 4.120 0.000 0.000 0.248 56 V C 2.392 178.507 176.094 0.034 0.000 1.053 56 V CA 2.463 64.783 62.300 0.033 0.000 1.027 56 V CB -0.771 31.062 31.823 0.016 0.000 0.646 56 V HN 0.673 nan 8.190 nan 0.000 0.447 57 D N -0.354 120.073 120.400 0.045 0.000 2.106 57 D HA -0.230 4.410 4.640 0.000 0.000 0.191 57 D C 1.975 178.224 176.300 -0.086 0.000 0.997 57 D CA 2.029 56.012 54.000 -0.027 0.000 0.834 57 D CB -0.228 40.549 40.800 -0.039 0.000 0.956 57 D HN 0.657 nan 8.370 nan 0.000 0.448 58 H N -0.592 118.477 119.070 -0.002 0.000 2.423 58 H HA 0.217 4.773 4.556 0.000 0.000 0.297 58 H C 1.982 177.305 175.328 -0.008 0.000 1.075 58 H CA 1.239 57.284 56.048 -0.004 0.000 1.342 58 H CB -0.282 29.479 29.762 -0.002 0.000 1.395 58 H HN 0.231 nan 8.280 nan 0.000 0.530 59 A N 1.214 124.086 122.820 0.086 0.000 1.883 59 A HA -0.224 4.096 4.320 0.000 0.000 0.217 59 A C 2.257 179.844 177.584 0.005 0.000 1.186 59 A CA 1.701 53.757 52.037 0.032 0.000 0.624 59 A CB -0.356 18.653 19.000 0.015 0.000 0.822 59 A HN 0.340 nan 8.150 nan 0.000 0.444 60 R N -0.843 119.651 120.500 -0.010 0.000 2.096 60 R HA -0.091 4.249 4.340 0.000 0.000 0.235 60 R C 2.448 178.729 176.300 -0.032 0.000 1.127 60 R CA 1.427 57.512 56.100 -0.025 0.000 0.968 60 R CB -0.316 29.963 30.300 -0.034 0.000 0.861 60 R HN 0.516 nan 8.270 nan 0.000 0.440 61 R N 0.573 121.044 120.500 -0.048 0.000 2.081 61 R HA -0.089 4.251 4.340 0.000 0.000 0.235 61 R C 2.372 178.662 176.300 -0.016 0.000 1.131 61 R CA 1.203 57.274 56.100 -0.049 0.000 0.960 61 R CB -0.377 29.871 30.300 -0.087 0.000 0.856 61 R HN 0.197 nan 8.270 nan 0.000 0.436 62 L N 0.618 121.842 121.223 0.002 0.000 2.093 62 L HA -0.194 4.146 4.340 0.000 0.000 0.208 62 L C 2.898 179.765 176.870 -0.004 0.000 1.085 62 L CA 1.162 56.007 54.840 0.009 0.000 0.755 62 L CB -0.518 41.552 42.059 0.019 0.000 0.904 62 L HN 0.289 nan 8.230 nan 0.000 0.435 63 Q N 0.827 120.621 119.800 -0.010 0.000 2.096 63 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 63 Q C 2.153 178.142 176.000 -0.017 0.000 0.982 63 Q CA 1.932 57.725 55.803 -0.016 0.000 0.850 63 Q CB 0.050 28.777 28.738 -0.018 0.000 0.901 63 Q HN 0.225 nan 8.270 nan 0.000 0.422 64 K N 0.459 120.849 120.400 -0.018 0.000 2.211 64 K HA -0.096 4.224 4.320 0.000 0.000 0.203 64 K C 1.841 178.433 176.600 -0.013 0.000 1.050 64 K CA 1.204 57.480 56.287 -0.017 0.000 0.945 64 K CB 0.059 32.547 32.500 -0.021 0.000 0.732 64 K HN 0.262 nan 8.250 nan 0.000 0.451 65 Q N -1.300 118.495 119.800 -0.010 0.000 2.472 65 Q HA 0.084 4.424 4.340 0.000 0.000 0.208 65 Q C 0.463 176.458 176.000 -0.008 0.000 0.958 65 Q CA 0.710 56.510 55.803 -0.005 0.000 0.932 65 Q CB 0.411 29.151 28.738 0.004 0.000 1.007 65 Q HN 0.548 nan 8.270 nan 0.000 0.508 66 G N 0.058 108.849 108.800 -0.014 0.000 2.148 66 G HA2 -0.219 3.741 3.960 0.000 0.000 0.203 66 G HA3 -0.219 3.741 3.960 0.000 0.000 0.203 66 G C 0.137 175.021 174.900 -0.027 0.000 0.993 66 G CA -0.213 44.874 45.100 -0.020 0.000 0.661 66 G HN 0.478 nan 8.290 nan 0.000 0.518 67 A N 0.053 122.859 122.820 -0.024 0.000 2.511 67 A HA 0.730 5.050 4.320 0.000 0.000 0.242 67 A C 1.557 179.118 177.584 -0.040 0.000 1.069 67 A CA 1.196 53.214 52.037 -0.031 0.000 0.763 67 A CB 0.632 19.620 19.000 -0.020 0.000 1.001 67 A HN 1.764 nan 8.150 nan 0.000 0.498 68 A N 2.053 124.841 122.820 -0.054 0.000 2.063 68 A HA 0.441 4.761 4.320 0.000 0.000 0.211 68 A C 0.894 178.445 177.584 -0.055 0.000 1.177 68 A CA 1.316 53.319 52.037 -0.056 0.000 0.759 68 A CB -0.417 18.542 19.000 -0.069 0.000 0.857 68 A HN 2.034 nan 8.150 nan 0.000 0.468 69 V N -3.765 116.114 119.914 -0.058 0.000 3.078 69 V HA 0.806 4.926 4.120 0.000 0.000 0.311 69 V C -1.179 174.891 176.094 -0.041 0.000 1.138 69 V CA -0.895 61.373 62.300 -0.053 0.000 1.007 69 V CB 1.765 33.549 31.823 -0.066 0.000 1.045 69 V HN 0.007 nan 8.190 nan 0.000 0.432 70 V N 1.942 121.833 119.914 -0.038 0.000 2.577 70 V HA 0.718 4.838 4.120 0.000 0.000 0.303 70 V C -0.122 175.948 176.094 -0.040 0.000 1.042 70 V CA -0.054 62.228 62.300 -0.030 0.000 0.872 70 V CB 1.735 33.546 31.823 -0.021 0.000 0.998 70 V HN 1.165 nan 8.190 nan 0.000 0.423 71 S N 4.308 119.980 115.700 -0.047 0.000 2.473 71 S HA 0.651 5.121 4.470 0.000 0.000 0.307 71 S C -0.872 173.688 174.600 -0.066 0.000 1.094 71 S CA -0.566 57.595 58.200 -0.064 0.000 1.070 71 S CB 1.266 64.413 63.200 -0.089 0.000 1.019 71 S HN 0.674 nan 8.310 nan 0.000 0.480 72 L N 6.295 127.480 121.223 -0.063 0.000 2.342 72 L HA 0.480 4.820 4.340 0.000 0.000 0.285 72 L C -0.093 176.729 176.870 -0.081 0.000 1.095 72 L CA 0.475 55.278 54.840 -0.062 0.000 0.843 72 L CB 0.321 42.350 42.059 -0.050 0.000 1.201 72 L HN 0.699 nan 8.230 nan 0.000 0.445 73 M N 5.388 124.937 119.600 -0.085 0.000 3.123 73 M HA 0.412 4.892 4.480 0.000 0.000 0.283 73 M C 0.351 176.609 176.300 -0.071 0.000 1.191 73 M CA -0.051 55.194 55.300 -0.091 0.000 1.012 73 M CB -0.074 32.450 32.600 -0.127 0.000 1.247 73 M HN 0.698 nan 8.290 nan 0.000 0.542 74 G N -0.150 108.606 108.800 -0.073 0.000 2.482 74 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 74 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 74 G C 0.451 175.302 174.900 -0.081 0.000 1.241 74 G CA -0.279 44.774 45.100 -0.079 0.000 0.967 74 G HN 0.282 nan 8.290 nan 0.000 0.482 75 T N 0.907 115.405 114.554 -0.093 0.000 2.668 75 T HA -0.158 4.192 4.350 0.000 0.000 0.262 75 T C 2.748 177.302 174.700 -0.243 0.000 1.045 75 T CA 1.897 63.968 62.100 -0.048 0.000 1.152 75 T CB -0.343 68.449 68.868 -0.126 0.000 0.864 75 T HN 0.575 nan 8.240 nan 0.000 0.419 76 S N 1.054 116.389 115.700 -0.607 0.000 2.359 76 S HA -0.096 4.374 4.470 0.000 0.000 0.224 76 S C 2.127 176.531 174.600 -0.327 0.000 1.035 76 S CA 1.117 58.747 58.200 -0.950 0.000 1.018 76 S CB -0.703 62.101 63.200 -0.660 0.000 0.876 76 S HN 0.387 nan 8.310 nan 0.000 0.448 77 L N 1.088 122.205 121.223 -0.176 0.000 2.013 77 L HA -0.108 4.232 4.340 0.000 0.000 0.212 77 L C 2.839 179.721 176.870 0.021 0.000 1.073 77 L CA 1.845 56.666 54.840 -0.032 0.000 0.753 77 L CB -0.573 41.469 42.059 -0.028 0.000 0.890 77 L HN 0.303 nan 8.230 nan 0.000 0.432 78 S N -1.667 113.975 115.700 -0.097 0.000 2.446 78 S HA 0.057 4.527 4.470 0.000 0.000 0.225 78 S C 1.470 175.828 174.600 -0.404 0.000 1.016 78 S CA 0.841 58.890 58.200 -0.252 0.000 0.943 78 S CB -0.035 62.874 63.200 -0.484 0.000 0.786 78 S HN 0.247 nan 8.310 nan 0.000 0.508 79 F N -1.312 118.553 119.950 -0.141 0.000 2.619 79 F HA 0.327 4.855 4.527 0.000 0.000 0.281 79 F C 1.495 177.447 175.800 0.252 0.000 1.065 79 F CA -0.120 57.798 58.000 -0.138 0.000 1.304 79 F CB -0.199 38.721 39.000 -0.135 0.000 1.059 79 F HN 0.062 nan 8.300 nan 0.000 0.648 80 Y N 0.744 121.143 120.300 0.165 0.000 2.421 80 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 80 Y C 1.774 177.693 175.900 0.032 0.000 1.136 80 Y CA 0.645 58.800 58.100 0.091 0.000 1.255 80 Y CB -0.768 37.714 38.460 0.036 0.000 0.991 80 Y HN 0.010 nan 8.280 nan 0.000 0.552 81 R N -0.488 120.081 120.500 0.114 0.000 2.362 81 R HA 0.361 4.701 4.340 0.000 0.000 0.227 81 R C 0.590 176.950 176.300 0.100 0.000 0.905 81 R CA 0.483 56.528 56.100 -0.092 0.000 1.067 81 R CB 0.398 30.262 30.300 -0.726 0.000 1.078 81 R HN 0.284 nan 8.270 nan 0.000 0.516 82 G N -0.378 108.605 108.800 0.305 0.000 2.612 82 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 82 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 82 G C 0.327 175.428 174.900 0.334 0.000 1.274 82 G CA -0.515 44.775 45.100 0.318 0.000 0.849 82 G HN 0.106 nan 8.290 nan 0.000 0.595 83 A N -0.122 122.652 122.820 -0.078 0.000 1.929 83 A HA 0.414 4.734 4.320 0.000 0.000 0.216 83 A C 2.928 180.496 177.584 -0.027 0.000 1.176 83 A CA 3.165 55.023 52.037 -0.298 0.000 0.628 83 A CB -0.909 17.679 19.000 -0.687 0.000 0.816 83 A HN 2.483 nan 8.150 nan 0.000 0.444 84 A N -0.820 122.002 122.820 0.003 0.000 1.883 84 A HA -0.096 4.224 4.320 0.000 0.000 0.217 84 A C 2.064 179.696 177.584 0.080 0.000 1.186 84 A CA 1.654 53.708 52.037 0.028 0.000 0.624 84 A CB -0.853 18.161 19.000 0.022 0.000 0.822 84 A HN 0.707 nan 8.150 nan 0.000 0.444 85 F N 1.362 121.318 119.950 0.011 0.000 2.091 85 F HA -0.292 4.235 4.527 0.000 0.000 0.299 85 F C 2.050 177.872 175.800 0.036 0.000 1.103 85 F CA 2.340 60.353 58.000 0.021 0.000 1.228 85 F CB -0.433 38.592 39.000 0.041 0.000 0.984 85 F HN 0.366 nan 8.300 nan 0.000 0.477 86 N N 0.363 119.212 118.700 0.248 0.000 2.069 86 N HA -0.204 4.536 4.740 0.000 0.000 0.191 86 N C 1.881 177.376 175.510 -0.026 0.000 1.031 86 N CA 1.778 54.906 53.050 0.131 0.000 0.852 86 N CB -0.526 38.125 38.487 0.273 0.000 1.018 86 N HN 0.385 nan 8.380 nan 0.000 0.423 87 A N 0.238 123.052 122.820 -0.012 0.000 1.883 87 A HA -0.025 4.295 4.320 0.000 0.000 0.217 87 A C 2.354 179.881 177.584 -0.095 0.000 1.186 87 A CA 2.096 54.106 52.037 -0.045 0.000 0.624 87 A CB -1.369 17.611 19.000 -0.033 0.000 0.822 87 A HN 0.468 nan 8.150 nan 0.000 0.444 88 A N -0.792 121.945 122.820 -0.139 0.000 1.898 88 A HA 0.009 4.329 4.320 0.000 0.000 0.216 88 A C 2.121 179.567 177.584 -0.229 0.000 1.181 88 A CA 1.672 53.607 52.037 -0.170 0.000 0.620 88 A CB -0.631 18.265 19.000 -0.173 0.000 0.819 88 A HN 0.672 nan 8.150 nan 0.000 0.442 89 L N 0.009 121.007 121.223 -0.376 0.000 2.079 89 L HA -0.128 4.212 4.340 0.000 0.000 0.210 89 L C 2.429 179.192 176.870 -0.180 0.000 1.081 89 L CA 2.731 57.361 54.840 -0.351 0.000 0.752 89 L CB -1.104 40.647 42.059 -0.514 0.000 0.896 89 L HN 0.388 nan 8.230 nan 0.000 0.433 90 T N -1.151 113.319 114.554 -0.140 0.000 2.684 90 T HA -0.195 4.155 4.350 0.000 0.000 0.267 90 T C 1.958 176.613 174.700 -0.075 0.000 1.036 90 T CA 1.830 63.878 62.100 -0.086 0.000 1.148 90 T CB -0.444 68.386 68.868 -0.062 0.000 0.863 90 T HN 0.217 nan 8.240 nan 0.000 0.436 91 V N 1.662 121.528 119.914 -0.079 0.000 2.343 91 V HA -0.175 3.945 4.120 0.000 0.000 0.247 91 V C 2.871 178.928 176.094 -0.062 0.000 1.051 91 V CA 1.641 63.903 62.300 -0.063 0.000 1.036 91 V CB -1.245 30.542 31.823 -0.060 0.000 0.654 91 V HN 0.541 nan 8.190 nan 0.000 0.451 92 A N -0.605 122.168 122.820 -0.078 0.000 1.908 92 A HA -0.271 4.049 4.320 0.000 0.000 0.218 92 A C 2.254 179.809 177.584 -0.048 0.000 1.181 92 A CA 2.397 54.396 52.037 -0.064 0.000 0.627 92 A CB -0.478 18.474 19.000 -0.080 0.000 0.818 92 A HN 0.500 nan 8.150 nan 0.000 0.445 93 M N -1.699 117.869 119.600 -0.052 0.000 2.132 93 M HA -0.114 4.366 4.480 0.000 0.000 0.263 93 M C 2.417 178.697 176.300 -0.033 0.000 1.065 93 M CA 1.841 57.119 55.300 -0.037 0.000 1.122 93 M CB -0.268 32.310 32.600 -0.038 0.000 1.365 93 M HN 0.502 nan 8.290 nan 0.000 0.411 94 R N 0.474 120.951 120.500 -0.038 0.000 2.091 94 R HA -0.156 4.184 4.340 0.000 0.000 0.238 94 R C 1.891 178.173 176.300 -0.031 0.000 1.136 94 R CA 1.433 57.513 56.100 -0.035 0.000 0.959 94 R CB -0.013 30.265 30.300 -0.037 0.000 0.856 94 R HN 0.287 nan 8.270 nan 0.000 0.437 95 E N 0.027 120.208 120.200 -0.031 0.000 2.152 95 E HA -0.111 4.239 4.350 0.000 0.000 0.192 95 E C 1.808 178.394 176.600 -0.023 0.000 0.983 95 E CA 1.125 57.509 56.400 -0.027 0.000 0.818 95 E CB -0.073 29.610 29.700 -0.028 0.000 0.758 95 E HN 0.478 nan 8.360 nan 0.000 0.467 96 A N 1.010 123.816 122.820 -0.023 0.000 1.968 96 A HA -0.106 4.214 4.320 0.000 0.000 0.217 96 A C 2.306 179.878 177.584 -0.020 0.000 1.169 96 A CA 2.084 54.109 52.037 -0.019 0.000 0.638 96 A CB -0.365 18.625 19.000 -0.017 0.000 0.812 96 A HN 0.355 nan 8.150 nan 0.000 0.446 97 T N -5.894 108.648 114.554 -0.021 0.000 2.969 97 T HA 0.411 4.761 4.350 0.000 0.000 0.250 97 T C 1.458 176.145 174.700 -0.023 0.000 1.021 97 T CA 1.124 63.211 62.100 -0.021 0.000 1.003 97 T CB 0.139 68.994 68.868 -0.021 0.000 1.040 97 T HN 1.641 nan 8.240 nan 0.000 0.492 98 G N 1.655 110.441 108.800 -0.024 0.000 2.153 98 G HA2 -0.203 3.758 3.960 0.000 0.000 0.252 98 G HA3 -0.203 3.758 3.960 0.000 0.000 0.252 98 G C -0.114 174.770 174.900 -0.027 0.000 0.994 98 G CA 0.546 45.632 45.100 -0.024 0.000 0.698 98 G HN 0.660 nan 8.290 nan 0.000 0.521 99 L N -0.113 121.093 121.223 -0.029 0.000 2.330 99 L HA 0.525 4.865 4.340 0.000 0.000 0.271 99 L C -2.093 174.756 176.870 -0.036 0.000 1.013 99 L CA -2.648 52.172 54.840 -0.033 0.000 0.816 99 L CB 1.760 43.800 42.059 -0.032 0.000 1.287 99 L HN -0.194 nan 8.230 nan 0.000 0.435 100 P HA 0.071 nan 4.420 nan 0.000 0.267 100 P C -1.100 176.173 177.300 -0.045 0.000 1.205 100 P CA -0.163 62.911 63.100 -0.044 0.000 0.765 100 P CB 0.420 32.089 31.700 -0.050 0.000 0.828 101 C N 2.324 121.598 119.300 -0.043 0.000 2.634 101 C HA 0.829 5.289 4.460 0.000 0.000 0.313 101 C C 0.436 175.399 174.990 -0.045 0.000 1.198 101 C CA 0.014 59.006 59.018 -0.043 0.000 1.605 101 C CB 2.062 29.777 27.740 -0.041 0.000 2.196 101 C HN 0.576 nan 8.230 nan 0.000 0.486 102 T N 0.145 114.671 114.554 -0.047 0.000 2.754 102 T HA 0.857 5.208 4.350 0.000 0.000 0.296 102 T C -0.757 173.911 174.700 -0.052 0.000 1.205 102 T CA 0.017 62.090 62.100 -0.045 0.000 1.009 102 T CB 1.801 70.642 68.868 -0.045 0.000 1.368 102 T HN 1.001 nan 8.240 nan 0.000 0.509 103 T N -0.872 113.649 114.554 -0.056 0.000 2.812 103 T HA 0.440 4.790 4.350 0.000 0.000 0.294 103 T C 1.205 175.846 174.700 -0.098 0.000 1.159 103 T CA -0.665 61.385 62.100 -0.085 0.000 1.008 103 T CB 1.252 70.056 68.868 -0.105 0.000 1.289 103 T HN 0.626 nan 8.240 nan 0.000 0.514 104 M N 1.307 120.829 119.600 -0.130 0.000 2.213 104 M HA -0.064 4.416 4.480 0.000 0.000 0.263 104 M C 2.195 178.380 176.300 -0.192 0.000 1.062 104 M CA 2.212 57.452 55.300 -0.100 0.000 1.105 104 M CB -0.301 32.263 32.600 -0.059 0.000 1.385 104 M HN 0.870 nan 8.290 nan 0.000 0.417 105 S N -1.383 113.994 115.700 -0.537 0.000 2.371 105 S HA -0.103 4.368 4.470 0.000 0.000 0.224 105 S C 1.706 176.184 174.600 -0.204 0.000 1.029 105 S CA 1.555 59.217 58.200 -0.898 0.000 0.978 105 S CB -0.985 61.155 63.200 -1.766 0.000 0.833 105 S HN 0.456 nan 8.310 nan 0.000 0.466 106 T N 2.933 117.443 114.554 -0.073 0.000 2.720 106 T HA -0.007 4.343 4.350 0.000 0.000 0.268 106 T C 2.209 176.967 174.700 0.097 0.000 1.037 106 T CA 1.532 63.665 62.100 0.055 0.000 1.144 106 T CB -0.899 67.986 68.868 0.028 0.000 0.864 106 T HN 0.635 nan 8.240 nan 0.000 0.444 107 A N 0.864 123.735 122.820 0.084 0.000 1.883 107 A HA -0.083 4.237 4.320 0.000 0.000 0.217 107 A C 2.609 180.332 177.584 0.232 0.000 1.186 107 A CA 1.556 53.706 52.037 0.188 0.000 0.624 107 A CB -1.091 18.009 19.000 0.165 0.000 0.822 107 A HN 0.358 nan 8.150 nan 0.000 0.444 108 V N -0.004 120.014 119.914 0.174 0.000 2.295 108 V HA -0.254 3.866 4.120 0.000 0.000 0.246 108 V C 2.594 178.796 176.094 0.181 0.000 1.049 108 V CA 1.971 64.384 62.300 0.188 0.000 1.024 108 V CB -0.717 31.287 31.823 0.301 0.000 0.648 108 V HN 0.578 nan 8.190 nan 0.000 0.447 109 L N 0.185 121.537 121.223 0.215 0.000 2.012 109 L HA -0.220 4.120 4.340 0.000 0.000 0.210 109 L C 2.499 179.472 176.870 0.172 0.000 1.073 109 L CA 1.774 56.736 54.840 0.204 0.000 0.748 109 L CB -0.810 41.385 42.059 0.227 0.000 0.891 109 L HN 0.394 nan 8.230 nan 0.000 0.431 110 N N 0.294 119.120 118.700 0.210 0.000 2.104 110 N HA -0.146 4.594 4.740 0.000 0.000 0.190 110 N C 1.800 177.493 175.510 0.305 0.000 1.024 110 N CA 1.566 54.784 53.050 0.280 0.000 0.853 110 N CB -0.713 37.972 38.487 0.330 0.000 1.008 110 N HN 0.391 nan 8.380 nan 0.000 0.424 111 G N 1.202 110.112 108.800 0.183 0.000 2.421 111 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 111 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 111 G C 1.723 176.522 174.900 -0.169 0.000 1.171 111 G CA 0.382 45.319 45.100 -0.271 0.000 0.775 111 G HN 0.216 nan 8.290 nan 0.000 0.543 112 L N -0.199 121.005 121.223 -0.031 0.000 1.994 112 L HA -0.041 4.299 4.340 0.000 0.000 0.208 112 L C 3.194 180.072 176.870 0.013 0.000 1.071 112 L CA 1.189 56.026 54.840 -0.007 0.000 0.745 112 L CB -0.341 41.747 42.059 0.048 0.000 0.892 112 L HN 0.124 nan 8.230 nan 0.000 0.431 113 R N -0.113 120.420 120.500 0.054 0.000 2.096 113 R HA -0.124 4.216 4.340 0.000 0.000 0.235 113 R C 2.424 178.759 176.300 0.059 0.000 1.127 113 R CA 1.200 57.338 56.100 0.062 0.000 0.968 113 R CB -0.575 29.774 30.300 0.082 0.000 0.861 113 R HN 0.361 nan 8.270 nan 0.000 0.440 114 A N 1.263 124.129 122.820 0.076 0.000 1.908 114 A HA -0.131 4.190 4.320 0.000 0.000 0.218 114 A C 1.966 179.559 177.584 0.014 0.000 1.181 114 A CA 1.260 53.345 52.037 0.080 0.000 0.627 114 A CB -0.402 18.689 19.000 0.151 0.000 0.818 114 A HN 0.216 nan 8.150 nan 0.000 0.445 115 L N -0.909 120.291 121.223 -0.039 0.000 2.612 115 L HA 0.215 4.555 4.340 0.000 0.000 0.230 115 L C 1.490 178.350 176.870 -0.017 0.000 1.140 115 L CA 0.376 55.185 54.840 -0.051 0.000 0.896 115 L CB -0.210 41.788 42.059 -0.102 0.000 1.065 115 L HN 0.581 nan 8.230 nan 0.000 0.447 116 G N 0.542 109.345 108.800 0.005 0.000 2.198 116 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 116 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 116 G C 0.134 175.044 174.900 0.018 0.000 1.025 116 G CA 0.136 45.246 45.100 0.016 0.000 0.769 116 G HN 0.142 nan 8.290 nan 0.000 0.507 117 V N 0.745 120.669 119.914 0.016 0.000 2.408 117 V HA 0.409 4.529 4.120 0.000 0.000 0.267 117 V C 1.453 177.570 176.094 0.038 0.000 1.047 117 V CA -0.274 62.041 62.300 0.025 0.000 0.937 117 V CB 1.365 33.198 31.823 0.017 0.000 0.999 117 V HN 0.357 nan 8.190 nan 0.000 0.472 118 R N 3.329 123.854 120.500 0.040 0.000 2.140 118 R HA 0.277 4.617 4.340 0.000 0.000 0.200 118 R C 0.599 176.926 176.300 0.046 0.000 1.069 118 R CA 0.436 56.561 56.100 0.042 0.000 1.088 118 R CB 0.385 30.706 30.300 0.035 0.000 1.012 118 R HN 0.529 nan 8.270 nan 0.000 0.500 119 R N 1.230 121.758 120.500 0.047 0.000 2.215 119 R HA 0.361 4.701 4.340 0.000 0.000 0.336 119 R C -0.833 175.504 176.300 0.061 0.000 0.996 119 R CA -0.291 55.838 56.100 0.048 0.000 0.847 119 R CB 1.868 32.192 30.300 0.040 0.000 1.127 119 R HN -0.174 nan 8.270 nan 0.000 0.465 120 V N 2.239 122.188 119.914 0.059 0.000 2.409 120 V HA 0.503 4.623 4.120 0.000 0.000 0.291 120 V C 0.276 176.408 176.094 0.063 0.000 1.020 120 V CA -1.094 61.245 62.300 0.065 0.000 0.848 120 V CB 1.575 33.434 31.823 0.061 0.000 0.990 120 V HN 0.854 nan 8.190 nan 0.000 0.430 121 A N 5.457 128.329 122.820 0.086 0.000 2.331 121 A HA 0.815 5.135 4.320 0.000 0.000 0.283 121 A C -0.720 176.899 177.584 0.057 0.000 1.142 121 A CA -0.291 51.793 52.037 0.078 0.000 0.812 121 A CB 0.343 19.424 19.000 0.134 0.000 1.074 121 A HN 0.735 nan 8.150 nan 0.000 0.497 122 L N 1.682 122.926 121.223 0.036 0.000 2.307 122 L HA 0.685 5.025 4.340 0.000 0.000 0.284 122 L C 0.368 177.250 176.870 0.020 0.000 1.023 122 L CA 0.280 55.131 54.840 0.018 0.000 0.810 122 L CB 1.831 43.890 42.059 0.000 0.000 1.231 122 L HN 0.788 nan 8.230 nan 0.000 0.423 123 A N 1.696 124.525 122.820 0.015 0.000 2.359 123 A HA 0.805 5.125 4.320 0.000 0.000 0.303 123 A C -0.614 176.979 177.584 0.016 0.000 1.066 123 A CA -0.478 51.571 52.037 0.020 0.000 0.730 123 A CB 1.739 20.756 19.000 0.029 0.000 1.211 123 A HN 0.521 nan 8.150 nan 0.000 0.439 124 T N 0.701 115.271 114.554 0.026 0.000 2.909 124 T HA 0.563 4.913 4.350 0.000 0.000 0.299 124 T C 0.903 175.640 174.700 0.062 0.000 1.073 124 T CA 0.405 62.532 62.100 0.044 0.000 0.999 124 T CB 1.509 70.414 68.868 0.062 0.000 1.098 124 T HN 1.363 nan 8.240 nan 0.000 0.477 125 A N 3.335 126.202 122.820 0.079 0.000 2.119 125 A HA 0.207 4.527 4.320 0.000 0.000 0.216 125 A C 0.764 178.432 177.584 0.140 0.000 1.152 125 A CA 0.662 52.752 52.037 0.087 0.000 0.708 125 A CB -0.477 18.570 19.000 0.077 0.000 0.805 125 A HN 0.764 nan 8.150 nan 0.000 0.460 126 Y N -0.058 120.244 120.300 0.003 0.000 2.675 126 Y HA 0.441 4.991 4.550 0.000 0.000 0.446 126 Y C 0.747 176.648 175.900 0.003 0.000 1.418 126 Y CA -1.277 56.828 58.100 0.007 0.000 1.932 126 Y CB 0.017 38.486 38.460 0.017 0.000 1.777 126 Y HN 0.254 nan 8.280 nan 0.000 0.650 127 I N -0.865 119.613 120.570 -0.153 0.000 3.110 127 I HA 0.225 4.395 4.170 0.000 0.000 0.314 127 I C 0.950 177.062 176.117 -0.007 0.000 1.020 127 I CA -0.505 60.717 61.300 -0.130 0.000 1.169 127 I CB 0.183 38.041 38.000 -0.237 0.000 1.437 127 I HN 0.433 nan 8.210 nan 0.000 0.595 128 D N 0.632 121.014 120.400 -0.029 0.000 2.221 128 D HA -0.214 4.426 4.640 0.000 0.000 0.204 128 D C 1.431 177.721 176.300 -0.018 0.000 0.982 128 D CA 1.854 55.844 54.000 -0.018 0.000 0.857 128 D CB -0.209 40.575 40.800 -0.028 0.000 0.934 128 D HN 0.832 nan 8.370 nan 0.000 0.475 129 D N 0.239 120.627 120.400 -0.020 0.000 2.149 129 D HA -0.129 4.511 4.640 0.000 0.000 0.198 129 D C 2.044 178.298 176.300 -0.077 0.000 0.990 129 D CA 0.540 54.509 54.000 -0.051 0.000 0.839 129 D CB 0.157 40.934 40.800 -0.039 0.000 0.948 129 D HN -0.030 nan 8.370 nan 0.000 0.460 130 V N 0.683 120.616 119.914 0.032 0.000 2.261 130 V HA -0.242 3.878 4.120 0.000 0.000 0.246 130 V C 2.268 178.350 176.094 -0.020 0.000 1.047 130 V CA 1.778 64.115 62.300 0.062 0.000 1.015 130 V CB -0.728 31.197 31.823 0.170 0.000 0.642 130 V HN 0.274 nan 8.190 nan 0.000 0.446 131 N N 0.166 118.859 118.700 -0.012 0.000 2.094 131 N HA -0.206 4.534 4.740 0.000 0.000 0.191 131 N C 1.882 177.369 175.510 -0.038 0.000 1.023 131 N CA 1.776 54.809 53.050 -0.029 0.000 0.857 131 N CB -0.272 38.208 38.487 -0.012 0.000 1.013 131 N HN 0.622 nan 8.380 nan 0.000 0.426 132 E N 0.328 120.499 120.200 -0.048 0.000 2.047 132 E HA -0.054 4.296 4.350 0.000 0.000 0.191 132 E C 2.161 178.731 176.600 -0.049 0.000 0.987 132 E CA 0.762 57.135 56.400 -0.045 0.000 0.799 132 E CB 0.027 29.696 29.700 -0.052 0.000 0.752 132 E HN 0.304 nan 8.360 nan 0.000 0.449 133 R N 0.136 120.566 120.500 -0.117 0.000 2.081 133 R HA -0.128 4.212 4.340 0.000 0.000 0.235 133 R C 2.234 178.557 176.300 0.037 0.000 1.131 133 R CA 0.852 56.883 56.100 -0.115 0.000 0.960 133 R CB -0.253 29.769 30.300 -0.463 0.000 0.856 133 R HN 0.076 nan 8.270 nan 0.000 0.436 134 L N 0.464 121.666 121.223 -0.034 0.000 2.083 134 L HA -0.116 4.224 4.340 0.000 0.000 0.209 134 L C 2.433 179.344 176.870 0.068 0.000 1.083 134 L CA 1.852 56.636 54.840 -0.094 0.000 0.752 134 L CB -0.850 41.023 42.059 -0.310 0.000 0.899 134 L HN 0.185 nan 8.230 nan 0.000 0.433 135 A N -0.742 122.104 122.820 0.043 0.000 1.902 135 A HA -0.152 4.168 4.320 0.000 0.000 0.217 135 A C 2.499 180.150 177.584 0.111 0.000 1.181 135 A CA 1.774 53.852 52.037 0.069 0.000 0.623 135 A CB -0.919 18.099 19.000 0.031 0.000 0.818 135 A HN 0.386 nan 8.150 nan 0.000 0.443 136 A N -1.291 121.596 122.820 0.112 0.000 1.902 136 A HA -0.067 4.253 4.320 0.000 0.000 0.217 136 A C 2.080 179.770 177.584 0.176 0.000 1.181 136 A CA 1.569 53.675 52.037 0.114 0.000 0.623 136 A CB -0.717 18.336 19.000 0.089 0.000 0.818 136 A HN 0.653 nan 8.150 nan 0.000 0.443 137 F N 0.596 120.618 119.950 0.120 0.000 2.075 137 F HA -0.162 4.366 4.527 0.000 0.000 0.297 137 F C 2.005 177.896 175.800 0.151 0.000 1.113 137 F CA 1.867 59.974 58.000 0.178 0.000 1.218 137 F CB -0.210 38.999 39.000 0.348 0.000 0.984 137 F HN 0.146 nan 8.300 nan 0.000 0.472 138 L N 0.083 121.574 121.223 0.447 0.000 2.043 138 L HA -0.277 4.063 4.340 0.000 0.000 0.212 138 L C 2.808 179.747 176.870 0.116 0.000 1.075 138 L CA 1.294 56.299 54.840 0.274 0.000 0.752 138 L CB -1.355 40.836 42.059 0.220 0.000 0.891 138 L HN 0.279 nan 8.230 nan 0.000 0.432 139 A N -0.352 122.521 122.820 0.090 0.000 1.902 139 A HA -0.230 4.090 4.320 0.000 0.000 0.217 139 A C 2.193 179.780 177.584 0.004 0.000 1.181 139 A CA 1.656 53.718 52.037 0.042 0.000 0.623 139 A CB -0.492 18.532 19.000 0.040 0.000 0.818 139 A HN 0.439 nan 8.150 nan 0.000 0.443 140 E N -0.305 119.879 120.200 -0.027 0.000 2.097 140 E HA -0.192 4.158 4.350 0.000 0.000 0.196 140 E C 1.205 177.745 176.600 -0.099 0.000 1.000 140 E CA 1.272 57.621 56.400 -0.086 0.000 0.804 140 E CB -0.076 29.517 29.700 -0.179 0.000 0.740 140 E HN 0.560 nan 8.360 nan 0.000 0.454 141 E N -0.062 120.074 120.200 -0.107 0.000 2.445 141 E HA -0.032 4.318 4.350 0.000 0.000 0.189 141 E C 0.597 177.191 176.600 -0.010 0.000 1.069 141 E CA 0.711 57.068 56.400 -0.072 0.000 0.871 141 E CB 0.457 30.116 29.700 -0.068 0.000 0.991 141 E HN 0.282 nan 8.360 nan 0.000 0.481 142 S N -1.491 114.207 115.700 -0.002 0.000 3.228 142 S HA -0.210 4.260 4.470 0.000 0.000 0.282 142 S C 0.285 174.902 174.600 0.028 0.000 1.286 142 S CA 0.558 58.765 58.200 0.012 0.000 1.066 142 S CB -2.237 60.968 63.200 0.007 0.000 1.277 142 S HN 0.147 nan 8.310 nan 0.000 0.661 143 L N 1.167 122.417 121.223 0.045 0.000 2.466 143 L HA 0.653 4.993 4.340 0.000 0.000 0.257 143 L C 0.598 177.497 176.870 0.049 0.000 1.189 143 L CA -0.201 54.673 54.840 0.056 0.000 0.813 143 L CB 0.978 43.087 42.059 0.084 0.000 1.118 143 L HN 0.287 nan 8.230 nan 0.000 0.471 144 V N 1.943 121.884 119.914 0.046 0.000 2.304 144 V HA 0.316 4.436 4.120 0.000 0.000 0.278 144 V C -2.302 173.816 176.094 0.040 0.000 1.018 144 V CA -1.686 60.636 62.300 0.037 0.000 0.814 144 V CB 1.031 32.870 31.823 0.027 0.000 1.021 144 V HN 0.597 nan 8.190 nan 0.000 0.440 145 P HA 0.169 nan 4.420 nan 0.000 0.267 145 P C 0.909 178.223 177.300 0.023 0.000 1.209 145 P CA 0.185 63.307 63.100 0.036 0.000 0.763 145 P CB 0.698 32.419 31.700 0.036 0.000 0.816 146 T N 0.210 114.776 114.554 0.020 0.000 2.990 146 T HA 0.452 4.802 4.350 0.000 0.000 0.250 146 T C 0.676 175.372 174.700 -0.006 0.000 1.041 146 T CA 0.061 62.163 62.100 0.004 0.000 1.010 146 T CB 0.052 68.920 68.868 -0.001 0.000 1.003 146 T HN 0.519 nan 8.240 nan 0.000 0.499 147 G N -0.468 108.333 108.800 0.003 0.000 2.473 147 G HA2 0.468 4.428 3.960 0.000 0.000 0.298 147 G HA3 0.468 4.428 3.960 0.000 0.000 0.298 147 G C -1.680 173.224 174.900 0.008 0.000 1.575 147 G CA -0.720 44.379 45.100 -0.002 0.000 0.846 147 G HN 0.369 nan 8.290 nan 0.000 0.585 148 C N 0.730 120.032 119.300 0.004 0.000 2.482 148 C HA 0.941 5.401 4.460 0.000 0.000 0.317 148 C C -0.085 174.909 174.990 0.006 0.000 1.197 148 C CA -0.852 58.169 59.018 0.006 0.000 1.432 148 C CB 1.619 29.359 27.740 -0.000 0.000 2.062 148 C HN 0.832 nan 8.230 nan 0.000 0.471 149 R N 1.698 122.205 120.500 0.012 0.000 2.673 149 R HA 0.785 5.125 4.340 0.000 0.000 0.281 149 R C -0.767 175.541 176.300 0.014 0.000 0.991 149 R CA -0.038 56.069 56.100 0.012 0.000 0.896 149 R CB 1.966 32.277 30.300 0.019 0.000 1.201 149 R HN 0.965 nan 8.270 nan 0.000 0.457 150 S N 1.988 117.693 115.700 0.009 0.000 2.548 150 S HA 0.468 4.938 4.470 0.000 0.000 0.286 150 S C 0.472 175.075 174.600 0.006 0.000 1.098 150 S CA -0.908 57.299 58.200 0.012 0.000 0.930 150 S CB 1.484 64.686 63.200 0.002 0.000 1.070 150 S HN 0.485 nan 8.310 nan 0.000 0.480 151 L N 1.379 122.609 121.223 0.012 0.000 2.209 151 L HA 0.326 4.667 4.340 0.000 0.000 0.207 151 L C 1.760 178.621 176.870 -0.016 0.000 1.094 151 L CA 0.740 55.583 54.840 0.004 0.000 0.790 151 L CB -0.703 41.366 42.059 0.017 0.000 0.932 151 L HN 1.210 nan 8.230 nan 0.000 0.447 152 G N 1.186 109.965 108.800 -0.034 0.000 2.203 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C -0.132 174.706 174.900 -0.103 0.000 1.058 152 G CA -0.301 44.749 45.100 -0.083 0.000 0.781 152 G HN 0.244 nan 8.290 nan 0.000 0.496 153 I N 1.739 122.261 120.570 -0.080 0.000 2.354 153 I HA 0.531 4.701 4.170 0.000 0.000 0.292 153 I C 0.981 177.055 176.117 -0.071 0.000 0.989 153 I CA -0.372 60.900 61.300 -0.046 0.000 1.188 153 I CB 1.730 39.743 38.000 0.021 0.000 1.342 153 I HN 0.278 nan 8.210 nan 0.000 0.457 164 T N 1.549 116.106 114.554 0.006 0.000 2.812 164 T HA 0.015 4.365 4.350 0.000 0.000 0.264 164 T C 1.832 176.535 174.700 0.006 0.000 1.042 164 T CA 1.550 63.654 62.100 0.006 0.000 1.140 164 T CB -0.028 68.843 68.868 0.006 0.000 0.870 164 T HN 0.518 nan 8.240 nan 0.000 0.445 165 A N 1.299 124.123 122.820 0.005 0.000 2.019 165 A HA -0.102 4.218 4.320 0.000 0.000 0.219 165 A C 2.461 180.049 177.584 0.007 0.000 1.164 165 A CA 1.842 53.882 52.037 0.005 0.000 0.644 165 A CB -1.070 17.932 19.000 0.004 0.000 0.805 165 A HN 0.477 nan 8.150 nan 0.000 0.449 166 T N 0.472 115.031 114.554 0.009 0.000 2.737 166 T HA -0.050 4.300 4.350 0.000 0.000 0.265 166 T C 1.795 176.503 174.700 0.013 0.000 1.038 166 T CA 1.349 63.455 62.100 0.011 0.000 1.144 166 T CB -0.350 68.524 68.868 0.011 0.000 0.866 166 T HN 0.392 nan 8.240 nan 0.000 0.434 167 L N 0.839 122.070 121.223 0.013 0.000 2.083 167 L HA -0.086 4.254 4.340 0.000 0.000 0.209 167 L C 2.661 179.539 176.870 0.013 0.000 1.083 167 L CA 0.879 55.727 54.840 0.015 0.000 0.752 167 L CB -0.759 41.308 42.059 0.013 0.000 0.899 167 L HN 0.156 nan 8.230 nan 0.000 0.433 168 V N -0.175 119.745 119.914 0.010 0.000 2.307 168 V HA -0.308 3.812 4.120 0.000 0.000 0.245 168 V C 2.146 178.247 176.094 0.013 0.000 1.045 168 V CA 2.121 64.425 62.300 0.007 0.000 1.024 168 V CB -0.466 31.358 31.823 0.002 0.000 0.651 168 V HN 0.428 nan 8.190 nan 0.000 0.449 169 D N -0.123 120.286 120.400 0.015 0.000 2.092 169 D HA -0.214 4.426 4.640 0.000 0.000 0.193 169 D C 2.009 178.325 176.300 0.027 0.000 0.994 169 D CA 1.506 55.519 54.000 0.020 0.000 0.828 169 D CB -0.230 40.580 40.800 0.016 0.000 0.963 169 D HN 0.252 nan 8.370 nan 0.000 0.450 170 L N 0.137 121.375 121.223 0.024 0.000 2.034 170 L HA -0.259 4.081 4.340 0.000 0.000 0.217 170 L C 2.146 179.039 176.870 0.040 0.000 1.077 170 L CA 1.855 56.712 54.840 0.028 0.000 0.769 170 L CB -0.729 41.344 42.059 0.025 0.000 0.890 170 L HN 0.274 nan 8.230 nan 0.000 0.435 171 C N -2.320 117.003 119.300 0.038 0.000 2.467 171 C HA -0.006 4.455 4.460 0.000 0.000 0.279 171 C C 2.658 177.700 174.990 0.086 0.000 1.347 171 C CA 0.552 59.599 59.018 0.048 0.000 1.748 171 C CB -0.595 27.156 27.740 0.017 0.000 1.977 171 C HN 0.503 nan 8.230 nan 0.000 0.501 172 V N 1.030 120.988 119.914 0.072 0.000 2.270 172 V HA -0.183 3.937 4.120 0.000 0.000 0.245 172 V C 2.587 178.764 176.094 0.138 0.000 1.043 172 V CA 1.761 64.128 62.300 0.112 0.000 1.014 172 V CB -0.649 31.215 31.823 0.068 0.000 0.645 172 V HN 0.468 nan 8.190 nan 0.000 0.447 173 R N 0.146 120.695 120.500 0.082 0.000 2.105 173 R HA -0.139 4.201 4.340 0.000 0.000 0.239 173 R C 2.408 178.744 176.300 0.059 0.000 1.135 173 R CA 1.455 57.590 56.100 0.059 0.000 0.967 173 R CB -0.606 29.715 30.300 0.036 0.000 0.861 173 R HN 0.547 nan 8.270 nan 0.000 0.442 174 A N 0.637 123.503 122.820 0.077 0.000 1.902 174 A HA -0.188 4.132 4.320 0.000 0.000 0.217 174 A C 1.922 179.570 177.584 0.106 0.000 1.181 174 A CA 1.113 53.195 52.037 0.075 0.000 0.623 174 A CB -0.534 18.513 19.000 0.078 0.000 0.818 174 A HN 0.360 nan 8.150 nan 0.000 0.443 175 F N 0.384 120.334 119.950 -0.000 0.000 2.259 175 F HA 0.003 4.531 4.527 0.000 0.000 0.298 175 F C 2.091 177.891 175.800 -0.000 0.000 1.088 175 F CA 1.697 59.697 58.000 -0.000 0.000 1.358 175 F CB -0.095 38.905 39.000 -0.000 0.000 1.040 175 F HN 0.378 nan 8.300 nan 0.000 0.505 176 E N -0.126 120.089 120.200 0.025 0.000 2.152 176 E HA -0.091 4.259 4.350 0.000 0.000 0.192 176 E C 2.123 178.661 176.600 -0.104 0.000 0.983 176 E CA 0.822 57.188 56.400 -0.057 0.000 0.818 176 E CB -0.158 29.561 29.700 0.032 0.000 0.758 176 E HN 0.411 nan 8.360 nan 0.000 0.467 177 A N 0.228 123.005 122.820 -0.071 0.000 2.067 177 A HA 0.262 4.582 4.320 0.000 0.000 0.217 177 A C 1.295 178.815 177.584 -0.106 0.000 1.156 177 A CA 0.949 52.945 52.037 -0.068 0.000 0.683 177 A CB 0.156 19.136 19.000 -0.032 0.000 0.808 177 A HN 0.218 nan 8.150 nan 0.000 0.455 178 A N -0.096 122.623 122.820 -0.168 0.000 3.216 178 A HA 0.581 4.901 4.320 0.000 0.000 0.321 178 A C -1.910 175.400 177.584 -0.458 0.000 1.042 178 A CA -0.882 51.031 52.037 -0.207 0.000 0.838 178 A CB 0.505 19.442 19.000 -0.105 0.000 1.136 178 A HN 0.137 nan 8.150 nan 0.000 0.483 179 P HA -0.090 nan 4.420 nan 0.000 0.234 179 P C 0.211 177.214 177.300 -0.495 0.000 1.167 179 P CA 0.859 63.458 63.100 -0.834 0.000 0.763 179 P CB 0.069 31.503 31.700 -0.442 0.000 0.835 180 D N -1.089 119.148 120.400 -0.272 0.000 2.325 180 D HA 0.027 4.667 4.640 0.000 0.000 0.234 180 D C -0.213 176.064 176.300 -0.039 0.000 1.122 180 D CA -0.079 53.854 54.000 -0.111 0.000 0.850 180 D CB -0.214 40.541 40.800 -0.076 0.000 0.921 180 D HN -0.010 nan 8.370 nan 0.000 0.513 181 S N 0.578 116.267 115.700 -0.020 0.000 2.541 181 S HA 0.147 4.618 4.470 0.000 0.000 0.283 181 S C 0.567 175.310 174.600 0.240 0.000 1.196 181 S CA -0.740 57.539 58.200 0.131 0.000 1.062 181 S CB 2.179 65.501 63.200 0.203 0.000 1.009 181 S HN 0.018 nan 8.310 nan 0.000 0.502 182 D N 1.282 121.771 120.400 0.147 0.000 2.213 182 D HA 0.208 4.848 4.640 0.000 0.000 0.205 182 D C 0.976 177.329 176.300 0.088 0.000 0.961 182 D CA 0.760 54.826 54.000 0.110 0.000 0.853 182 D CB 0.204 41.043 40.800 0.064 0.000 0.967 182 D HN 0.670 nan 8.370 nan 0.000 0.496 183 G N -0.596 108.262 108.800 0.097 0.000 2.600 183 G HA2 0.574 4.534 3.960 0.000 0.000 0.293 183 G HA3 0.574 4.534 3.960 0.000 0.000 0.293 183 G C -1.654 173.285 174.900 0.065 0.000 1.408 183 G CA -0.736 44.389 45.100 0.041 0.000 0.782 183 G HN -0.007 nan 8.290 nan 0.000 0.482 184 I N 0.301 120.884 120.570 0.021 0.000 2.465 184 I HA 0.370 4.540 4.170 0.000 0.000 0.291 184 I C -0.960 175.165 176.117 0.013 0.000 1.014 184 I CA -0.831 60.489 61.300 0.034 0.000 1.093 184 I CB 2.169 40.182 38.000 0.022 0.000 1.267 184 I HN 0.319 nan 8.210 nan 0.000 0.431 185 L N 7.667 128.901 121.223 0.018 0.000 2.255 185 L HA 0.446 4.786 4.340 0.000 0.000 0.289 185 L C -0.984 175.881 176.870 -0.007 0.000 1.046 185 L CA 0.026 54.867 54.840 0.002 0.000 0.816 185 L CB 0.705 42.761 42.059 -0.004 0.000 1.197 185 L HN 0.517 nan 8.230 nan 0.000 0.427 186 L N 5.319 126.539 121.223 -0.005 0.000 2.264 186 L HA 0.574 4.914 4.340 0.000 0.000 0.289 186 L C -0.201 176.661 176.870 -0.013 0.000 1.044 186 L CA -0.183 54.655 54.840 -0.003 0.000 0.807 186 L CB 1.256 43.319 42.059 0.006 0.000 1.192 186 L HN 0.888 nan 8.230 nan 0.000 0.425 187 S N 1.474 117.161 115.700 -0.022 0.000 2.600 187 S HA 0.378 4.848 4.470 0.000 0.000 0.300 187 S C 0.310 174.902 174.600 -0.013 0.000 1.087 187 S CA -0.599 57.579 58.200 -0.037 0.000 0.965 187 S CB 1.684 64.832 63.200 -0.088 0.000 1.089 187 S HN 0.854 nan 8.310 nan 0.000 0.496 188 C N 0.585 119.869 119.300 -0.026 0.000 4.331 188 C HA -0.125 4.335 4.460 0.000 0.000 0.293 188 C C 1.945 176.937 174.990 0.004 0.000 1.436 188 C CA 0.500 59.505 59.018 -0.023 0.000 1.993 188 C CB -2.494 25.248 27.740 0.002 0.000 1.266 188 C HN 1.244 nan 8.230 nan 0.000 0.795 189 G N 0.016 108.817 108.800 0.002 0.000 2.448 189 G HA2 0.374 4.334 3.960 0.000 0.000 0.219 189 G HA3 0.374 4.334 3.960 0.000 0.000 0.219 189 G C 1.274 176.177 174.900 0.004 0.000 1.127 189 G CA 1.741 46.845 45.100 0.008 0.000 0.766 189 G HN 2.121 nan 8.290 nan 0.000 0.552 190 G N -0.446 108.352 108.800 -0.003 0.000 2.512 190 G HA2 -0.241 3.719 3.960 0.000 0.000 0.240 190 G HA3 -0.241 3.719 3.960 0.000 0.000 0.240 190 G C 0.626 175.517 174.900 -0.015 0.000 1.246 190 G CA -0.001 45.094 45.100 -0.007 0.000 0.919 190 G HN 0.556 nan 8.290 nan 0.000 0.577 191 L N 0.273 121.485 121.223 -0.019 0.000 2.607 191 L HA 0.423 4.763 4.340 0.000 0.000 0.228 191 L C 1.776 178.624 176.870 -0.037 0.000 1.123 191 L CA 0.223 55.044 54.840 -0.033 0.000 0.890 191 L CB 0.035 42.075 42.059 -0.031 0.000 1.103 191 L HN 0.353 nan 8.230 nan 0.000 0.468 192 L N -1.190 120.020 121.223 -0.022 0.000 3.014 192 L HA 0.086 4.426 4.340 0.000 0.000 0.263 192 L C 2.022 178.886 176.870 -0.010 0.000 1.207 192 L CA 0.036 54.867 54.840 -0.016 0.000 1.017 192 L CB 0.503 42.559 42.059 -0.005 0.000 1.360 192 L HN 0.059 nan 8.230 nan 0.000 0.560 193 T N -0.252 114.292 114.554 -0.017 0.000 2.821 193 T HA -0.098 4.252 4.350 0.000 0.000 0.267 193 T C 1.793 176.494 174.700 0.001 0.000 1.046 193 T CA 1.369 63.465 62.100 -0.005 0.000 1.139 193 T CB 0.041 68.907 68.868 -0.003 0.000 0.871 193 T HN 0.289 nan 8.240 nan 0.000 0.454 194 L N 0.422 121.625 121.223 -0.033 0.000 2.156 194 L HA 0.003 4.344 4.340 0.000 0.000 0.208 194 L C 2.431 179.376 176.870 0.125 0.000 1.095 194 L CA 1.111 55.940 54.840 -0.018 0.000 0.770 194 L CB -0.392 41.504 42.059 -0.272 0.000 0.914 194 L HN 0.198 nan 8.230 nan 0.000 0.439 195 D N 0.233 120.681 120.400 0.080 0.000 2.149 195 D HA -0.084 4.556 4.640 0.000 0.000 0.201 195 D C 2.277 178.605 176.300 0.046 0.000 0.972 195 D CA 1.305 55.351 54.000 0.077 0.000 0.835 195 D CB -0.003 40.824 40.800 0.046 0.000 0.966 195 D HN 0.237 nan 8.370 nan 0.000 0.476 196 A N 0.697 123.536 122.820 0.032 0.000 1.902 196 A HA -0.142 4.178 4.320 0.000 0.000 0.217 196 A C 2.314 179.910 177.584 0.021 0.000 1.181 196 A CA 0.861 52.910 52.037 0.019 0.000 0.623 196 A CB -0.739 18.269 19.000 0.014 0.000 0.818 196 A HN 0.181 nan 8.150 nan 0.000 0.443 197 I N 0.358 120.952 120.570 0.040 0.000 2.091 197 I HA -0.194 3.976 4.170 0.000 0.000 0.239 197 I C -0.404 175.729 176.117 0.026 0.000 1.061 197 I CA 1.922 63.246 61.300 0.041 0.000 1.317 197 I CB -0.971 37.075 38.000 0.078 0.000 1.031 197 I HN 0.286 nan 8.210 nan 0.000 0.401 198 P HA -0.124 nan 4.420 nan 0.000 0.231 198 P C 1.199 178.490 177.300 -0.015 0.000 1.168 198 P CA 1.285 64.389 63.100 0.007 0.000 0.779 198 P CB 0.072 31.770 31.700 -0.004 0.000 0.844 199 E N 0.560 120.754 120.200 -0.009 0.000 2.072 199 E HA -0.090 4.260 4.350 0.000 0.000 0.190 199 E C 1.880 178.464 176.600 -0.027 0.000 0.982 199 E CA 0.942 57.331 56.400 -0.018 0.000 0.803 199 E CB -0.996 28.698 29.700 -0.009 0.000 0.755 199 E HN -0.105 nan 8.360 nan 0.000 0.453 200 V N 1.279 121.175 119.914 -0.029 0.000 2.237 200 V HA -0.254 3.866 4.120 0.000 0.000 0.245 200 V C 2.173 178.217 176.094 -0.083 0.000 1.046 200 V CA 2.295 64.564 62.300 -0.051 0.000 1.007 200 V CB -0.687 31.108 31.823 -0.048 0.000 0.638 200 V HN 0.324 nan 8.190 nan 0.000 0.445 201 E N -0.200 119.958 120.200 -0.069 0.000 2.147 201 E HA -0.310 4.040 4.350 0.000 0.000 0.199 201 E C 2.413 178.966 176.600 -0.078 0.000 1.005 201 E CA 1.522 57.872 56.400 -0.083 0.000 0.810 201 E CB -0.251 29.417 29.700 -0.054 0.000 0.736 201 E HN 0.434 nan 8.360 nan 0.000 0.460 202 R N 0.699 121.165 120.500 -0.057 0.000 2.096 202 R HA -0.105 4.235 4.340 0.000 0.000 0.235 202 R C 2.062 178.331 176.300 -0.053 0.000 1.127 202 R CA 1.234 57.305 56.100 -0.048 0.000 0.968 202 R CB 0.086 30.364 30.300 -0.036 0.000 0.861 202 R HN -0.069 nan 8.270 nan 0.000 0.440 203 R N -0.665 119.798 120.500 -0.061 0.000 2.246 203 R HA 0.150 4.491 4.340 0.000 0.000 0.199 203 R C 1.585 177.841 176.300 -0.073 0.000 0.984 203 R CA 0.637 56.706 56.100 -0.052 0.000 1.015 203 R CB 0.358 30.636 30.300 -0.038 0.000 0.930 203 R HN 0.236 nan 8.270 nan 0.000 0.475 204 L N -3.049 118.089 121.223 -0.142 0.000 2.653 204 L HA 0.365 4.706 4.340 0.000 0.000 0.230 204 L C 1.079 177.826 176.870 -0.204 0.000 1.055 204 L CA 0.413 55.110 54.840 -0.239 0.000 0.880 204 L CB 0.564 42.295 42.059 -0.546 0.000 1.195 204 L HN 0.333 nan 8.230 nan 0.000 0.492 205 G N 1.498 110.202 108.800 -0.161 0.000 2.143 205 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 205 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 205 G C 0.096 174.918 174.900 -0.129 0.000 0.981 205 G CA 0.238 45.273 45.100 -0.109 0.000 0.665 205 G HN 0.313 nan 8.290 nan 0.000 0.528 206 V N -2.696 117.089 119.914 -0.214 0.000 2.769 206 V HA 0.967 5.087 4.120 0.000 0.000 0.312 206 V C -2.275 173.725 176.094 -0.156 0.000 1.061 206 V CA -2.380 59.804 62.300 -0.194 0.000 0.931 206 V CB 2.483 34.115 31.823 -0.318 0.000 1.010 206 V HN 0.107 nan 8.190 nan 0.000 0.433 207 P HA 0.421 nan 4.420 nan 0.000 0.276 207 P C -0.925 176.327 177.300 -0.081 0.000 1.244 207 P CA -0.264 62.784 63.100 -0.086 0.000 0.801 207 P CB 1.639 33.292 31.700 -0.078 0.000 1.006 208 V N 2.000 121.873 119.914 -0.069 0.000 2.588 208 V HA 0.313 4.433 4.120 0.000 0.000 0.304 208 V C 0.017 176.079 176.094 -0.054 0.000 1.042 208 V CA -0.737 61.534 62.300 -0.049 0.000 0.877 208 V CB 2.334 34.138 31.823 -0.032 0.000 0.996 208 V HN 0.254 nan 8.190 nan 0.000 0.425 209 V N 3.250 123.137 119.914 -0.046 0.000 2.448 209 V HA 0.586 4.706 4.120 0.000 0.000 0.295 209 V C -0.012 176.079 176.094 -0.005 0.000 1.025 209 V CA -0.196 62.072 62.300 -0.055 0.000 0.859 209 V CB 1.975 33.757 31.823 -0.069 0.000 0.988 209 V HN 0.864 nan 8.190 nan 0.000 0.431 210 S N 2.037 117.750 115.700 0.022 0.000 2.503 210 S HA 0.385 4.856 4.470 0.000 0.000 0.301 210 S C 1.295 175.944 174.600 0.083 0.000 1.087 210 S CA 0.031 58.258 58.200 0.044 0.000 1.042 210 S CB 1.858 65.085 63.200 0.045 0.000 1.043 210 S HN 0.989 nan 8.310 nan 0.000 0.489 211 S N 3.411 119.162 115.700 0.086 0.000 2.365 211 S HA -0.140 4.331 4.470 0.000 0.000 0.225 211 S C 2.074 176.765 174.600 0.152 0.000 1.039 211 S CA 1.918 60.200 58.200 0.136 0.000 1.033 211 S CB -0.986 62.306 63.200 0.154 0.000 0.887 211 S HN 0.641 nan 8.310 nan 0.000 0.447 212 S N 2.954 118.740 115.700 0.144 0.000 2.343 212 S HA 0.012 4.482 4.470 0.000 0.000 0.219 212 S C -0.758 174.063 174.600 0.369 0.000 1.033 212 S CA 1.356 59.683 58.200 0.211 0.000 1.014 212 S CB -1.399 61.903 63.200 0.169 0.000 0.915 212 S HN 0.424 nan 8.310 nan 0.000 0.435 213 P HA -0.005 nan 4.420 nan 0.000 0.216 213 P C 1.404 179.021 177.300 0.530 0.000 1.150 213 P CA 1.581 64.936 63.100 0.425 0.000 0.837 213 P CB -0.256 31.644 31.700 0.333 0.000 0.786 214 A N -0.093 122.912 122.820 0.308 0.000 1.902 214 A HA -0.083 4.237 4.320 0.000 0.000 0.217 214 A C 2.521 180.339 177.584 0.391 0.000 1.181 214 A CA 2.038 54.240 52.037 0.276 0.000 0.623 214 A CB -1.933 17.152 19.000 0.142 0.000 0.818 214 A HN 0.266 nan 8.150 nan 0.000 0.443 215 G N -0.950 108.014 108.800 0.273 0.000 2.476 215 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 215 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 215 G C 1.385 176.360 174.900 0.125 0.000 1.164 215 G CA 1.288 46.462 45.100 0.124 0.000 0.768 215 G HN 0.446 nan 8.290 nan 0.000 0.560 216 F N -0.937 119.180 119.950 0.278 0.000 2.113 216 F HA 0.080 4.607 4.527 0.000 0.000 0.297 216 F C 2.420 178.506 175.800 0.477 0.000 1.103 216 F CA 1.127 59.336 58.000 0.348 0.000 1.248 216 F CB -0.595 38.627 39.000 0.370 0.000 0.999 216 F HN 0.285 nan 8.300 nan 0.000 0.475 217 W N 1.741 123.414 121.300 0.620 0.000 2.317 217 W HA -0.320 4.340 4.660 0.000 0.000 0.318 217 W C 2.244 178.881 176.519 0.197 0.000 1.227 217 W CA 2.373 59.987 57.345 0.449 0.000 1.269 217 W CB -0.715 28.823 29.460 0.130 0.000 1.155 217 W HN 0.176 nan 8.180 nan 0.000 0.484 218 D N -0.326 120.171 120.400 0.162 0.000 2.117 218 D HA -0.186 4.454 4.640 0.000 0.000 0.198 218 D C 2.244 178.443 176.300 -0.168 0.000 0.982 218 D CA 2.350 56.255 54.000 -0.158 0.000 0.828 218 D CB -0.564 40.297 40.800 0.102 0.000 0.967 218 D HN 0.140 nan 8.370 nan 0.000 0.464 219 A N -0.169 122.621 122.820 -0.050 0.000 1.933 219 A HA -0.085 4.235 4.320 0.000 0.000 0.218 219 A C 2.469 179.988 177.584 -0.109 0.000 1.175 219 A CA 1.429 53.428 52.037 -0.062 0.000 0.628 219 A CB -0.769 18.222 19.000 -0.015 0.000 0.814 219 A HN 0.232 nan 8.150 nan 0.000 0.444 220 V N -0.159 119.676 119.914 -0.132 0.000 2.358 220 V HA -0.238 3.882 4.120 0.000 0.000 0.246 220 V C 2.624 178.563 176.094 -0.259 0.000 1.047 220 V CA 2.141 64.284 62.300 -0.261 0.000 1.035 220 V CB -0.752 30.759 31.823 -0.520 0.000 0.658 220 V HN 0.517 nan 8.190 nan 0.000 0.452 221 R N -0.744 119.558 120.500 -0.329 0.000 2.096 221 R HA -0.161 4.179 4.340 0.000 0.000 0.235 221 R C 2.216 178.379 176.300 -0.228 0.000 1.127 221 R CA 1.479 57.379 56.100 -0.333 0.000 0.968 221 R CB -0.449 29.520 30.300 -0.551 0.000 0.861 221 R HN 0.362 nan 8.270 nan 0.000 0.440 222 L N 0.407 121.508 121.223 -0.203 0.000 2.093 222 L HA -0.028 4.312 4.340 0.000 0.000 0.208 222 L C 2.133 178.931 176.870 -0.120 0.000 1.085 222 L CA 1.758 56.513 54.840 -0.142 0.000 0.755 222 L CB -0.513 41.476 42.059 -0.117 0.000 0.904 222 L HN 0.088 nan 8.230 nan 0.000 0.435 223 A N -1.010 121.731 122.820 -0.132 0.000 2.015 223 A HA 0.198 4.518 4.320 0.000 0.000 0.219 223 A C 1.961 179.478 177.584 -0.111 0.000 1.163 223 A CA 1.187 53.150 52.037 -0.122 0.000 0.646 223 A CB -0.950 17.960 19.000 -0.149 0.000 0.806 223 A HN 0.854 nan 8.150 nan 0.000 0.448 224 G N -2.614 106.114 108.800 -0.119 0.000 2.176 224 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 224 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 224 G C 1.398 176.250 174.900 -0.080 0.000 0.979 224 G CA 0.850 45.893 45.100 -0.095 0.000 0.641 224 G HN 1.355 nan 8.290 nan 0.000 0.530 225 G N 0.293 109.038 108.800 -0.091 0.000 2.485 225 G HA2 0.334 4.295 3.960 0.000 0.000 0.221 225 G HA3 0.334 4.295 3.960 0.000 0.000 0.221 225 G C 1.997 176.869 174.900 -0.046 0.000 1.115 225 G CA 2.069 47.126 45.100 -0.071 0.000 0.751 225 G HN 2.206 nan 8.290 nan 0.000 0.567 226 G N -1.226 107.544 108.800 -0.049 0.000 2.136 226 G HA2 0.136 4.096 3.960 0.000 0.000 0.242 226 G HA3 0.136 4.096 3.960 0.000 0.000 0.242 226 G C 0.471 175.387 174.900 0.026 0.000 0.989 226 G CA 0.512 45.605 45.100 -0.013 0.000 0.682 226 G HN 1.471 nan 8.290 nan 0.000 0.522 227 A N -0.313 122.516 122.820 0.013 0.000 2.445 227 A HA 0.606 4.926 4.320 0.000 0.000 0.242 227 A C 0.621 178.341 177.584 0.226 0.000 1.075 227 A CA 0.622 52.711 52.037 0.088 0.000 0.777 227 A CB 0.378 19.399 19.000 0.035 0.000 1.013 227 A HN 0.494 nan 8.150 nan 0.000 0.493 228 K N 1.173 121.756 120.400 0.305 0.000 2.164 228 K HA 0.587 4.907 4.320 0.000 0.000 0.258 228 K C 0.174 177.060 176.600 0.476 0.000 0.951 228 K CA -0.387 56.137 56.287 0.396 0.000 0.844 228 K CB 1.986 34.629 32.500 0.238 0.000 1.099 228 K HN 0.827 nan 8.250 nan 0.000 0.435 229 A N 2.339 125.395 122.820 0.394 0.000 2.386 229 A HA 0.157 4.477 4.320 0.000 0.000 0.246 229 A C 0.122 177.626 177.584 -0.133 0.000 1.089 229 A CA -0.236 51.600 52.037 -0.336 0.000 0.790 229 A CB 0.250 18.878 19.000 -0.620 0.000 1.042 229 A HN 0.583 nan 8.150 nan 0.000 0.497 230 R N 0.575 120.945 120.500 -0.217 0.000 2.698 230 R HA 0.172 4.512 4.340 0.000 0.000 0.266 230 R C -2.275 173.978 176.300 -0.079 0.000 1.026 230 R CA -0.964 55.092 56.100 -0.073 0.000 1.102 230 R CB -0.495 29.809 30.300 0.007 0.000 0.978 230 R HN 0.584 nan 8.270 nan 0.000 0.436 231 P HA 0.185 nan 4.420 nan 0.000 0.279 231 P C 0.200 177.281 177.300 -0.365 0.000 1.252 231 P CA -0.178 62.833 63.100 -0.148 0.000 0.811 231 P CB 0.948 32.594 31.700 -0.090 0.000 1.035 232 G N 0.398 109.046 108.800 -0.252 0.000 2.141 232 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 232 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 232 G C 0.081 174.710 174.900 -0.451 0.000 0.982 232 G CA -0.118 44.776 45.100 -0.344 0.000 0.662 232 G HN 0.465 nan 8.290 nan 0.000 0.527 233 Y N 0.959 121.215 120.300 -0.075 0.000 2.524 233 Y HA 0.482 5.033 4.550 0.000 0.000 0.266 233 Y C 1.593 177.556 175.900 0.106 0.000 1.180 233 Y CA 0.381 58.434 58.100 -0.078 0.000 1.244 233 Y CB 0.596 38.851 38.460 -0.342 0.000 1.125 233 Y HN 1.140 nan 8.280 nan 0.000 0.524 234 G N -0.552 108.372 108.800 0.206 0.000 2.392 234 G HA2 -0.135 3.825 3.960 0.000 0.000 0.677 234 G HA3 -0.135 3.825 3.960 0.000 0.000 0.677 234 G C 0.170 175.140 174.900 0.116 0.000 1.334 234 G CA -0.938 44.252 45.100 0.150 0.000 0.961 234 G HN 0.085 nan 8.290 nan 0.000 0.616 235 R N -0.504 120.007 120.500 0.018 0.000 2.185 235 R HA -0.117 4.223 4.340 0.000 0.000 0.247 235 R C 2.719 178.963 176.300 -0.093 0.000 1.159 235 R CA 1.912 57.997 56.100 -0.025 0.000 0.988 235 R CB -0.274 29.995 30.300 -0.052 0.000 0.871 235 R HN 0.493 nan 8.270 nan 0.000 0.458 236 L N -0.467 120.626 121.223 -0.216 0.000 2.046 236 L HA -0.124 4.216 4.340 0.000 0.000 0.208 236 L C 1.467 177.989 176.870 -0.581 0.000 1.077 236 L CA 1.788 56.276 54.840 -0.588 0.000 0.747 236 L CB -0.197 41.292 42.059 -0.950 0.000 0.896 236 L HN 0.054 nan 8.230 nan 0.000 0.432 237 F N -0.989 118.936 119.950 -0.042 0.000 2.569 237 F HA 0.091 4.618 4.527 0.000 0.000 0.295 237 F C 1.153 177.023 175.800 0.118 0.000 1.115 237 F CA -0.365 57.705 58.000 0.117 0.000 1.450 237 F CB -0.449 38.621 39.000 0.116 0.000 1.107 237 F HN 0.068 nan 8.300 nan 0.000 0.563 238 D N 0.000 120.522 120.400 0.204 0.000 6.856 238 D HA 0.000 4.640 4.640 0.000 0.000 0.175 238 D CA 0.000 54.080 54.000 0.134 0.000 0.868 238 D CB 0.000 40.850 40.800 0.084 0.000 0.688 238 D HN 0.000 nan 8.370 nan 0.000 0.683