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 3cir_1_M DATA FIRST_RESID 0 DATA SEQUENCE MQTFQADLAI VGAGGAGLRA AIAAAQANPN AKIALISKVY PMRSHTVAAE DATA SEQUENCE GGSAAVAQDH DSFEYHFHDT VAGGDWLCEQ DVVDYFVHHC PTEMTQLELW DATA SEQUENCE GCPWSRRPDG SVNVRRFGGM KIERTWFAAD KTGFHMLHTL FQTSLQFPQI DATA SEQUENCE QRFDEHFVLD ILVDDGHVRG LVAMNMMEGT LVQIRANAVV MATGGAGRVY DATA SEQUENCE RYNTNGGIVT GDGMGMALSH GVPLRDMEFV QYHPAGLPGS GILMTEGCXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXRDK VSQAFWHEWR DATA SEQUENCE KGNTISXXXX XXXXXXXXXX XXKKLHEXXX FICELAKAYX XXXXXXXXXP DATA SEQUENCE VRPTAHYTMG GIETDQNCET RIKGLFAVGE CSSVGLHGAN RLGSNSLAEL DATA SEQUENCE VVFGRLAGEQ ATERAATAGN GNEAAIEAQA AGVEQRLKDL VNQDGGENWA DATA SEQUENCE KIRDEMGLAM EEGCGIYRTP ELMQKTIDKL AELQERFKRV RITDTSSVFN DATA SEQUENCE TDLLYTIELG HGLNVAECMA HSAMARKESR GAHQRLDEGC TERDDVNFLK DATA SEQUENCE HTLAFRDADG TTRLEYSDVK IT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.349 176.300 0.081 0.000 1.140 0 M CA 0.000 55.333 55.300 0.055 0.000 0.988 0 M CB 0.000 32.625 32.600 0.042 0.000 1.302 1 Q N 0.867 120.735 119.800 0.114 0.000 2.369 1 Q HA 0.383 4.722 4.340 -0.002 0.000 0.295 1 Q C -0.522 175.615 176.000 0.228 0.000 1.075 1 Q CA 1.389 57.303 55.803 0.185 0.000 0.941 1 Q CB 0.662 29.560 28.738 0.268 0.000 1.260 1 Q HN 0.567 nan 8.270 nan 0.000 0.417 2 T N 3.612 118.320 114.554 0.256 0.000 2.829 2 T HA 0.633 4.981 4.350 -0.002 0.000 0.280 2 T C -1.174 173.745 174.700 0.364 0.000 0.999 2 T CA -0.337 61.915 62.100 0.253 0.000 0.983 2 T CB 0.425 69.361 68.868 0.112 0.000 0.968 2 T HN 0.316 nan 8.240 nan 0.000 0.446 3 F N 1.631 121.589 119.950 0.013 0.000 2.529 3 F HA 0.427 4.954 4.527 0.000 0.000 0.320 3 F C 0.431 176.237 175.800 0.009 0.000 1.118 3 F CA -1.011 57.007 58.000 0.030 0.000 0.915 3 F CB 2.114 41.142 39.000 0.047 0.000 1.161 3 F HN 0.378 nan 8.300 nan 0.000 0.445 4 Q N 2.202 122.062 119.800 0.100 0.000 2.274 4 Q HA 0.789 5.128 4.340 -0.002 0.000 0.256 4 Q C -0.815 175.237 176.000 0.086 0.000 0.927 4 Q CA -0.554 55.288 55.803 0.065 0.000 0.939 4 Q CB 1.838 30.584 28.738 0.013 0.000 1.201 4 Q HN 0.812 nan 8.270 nan 0.000 0.426 5 A N 2.849 125.712 122.820 0.070 0.000 2.588 5 A HA 0.360 4.679 4.320 -0.002 0.000 0.290 5 A C -0.888 176.721 177.584 0.042 0.000 1.136 5 A CA -0.673 51.404 52.037 0.066 0.000 0.681 5 A CB 1.096 20.146 19.000 0.082 0.000 1.282 5 A HN 0.717 nan 8.150 nan 0.000 0.421 6 D N -0.571 119.850 120.400 0.036 0.000 2.162 6 D HA 0.260 4.898 4.640 -0.002 0.000 0.205 6 D C 0.708 177.022 176.300 0.023 0.000 0.964 6 D CA 1.792 55.808 54.000 0.027 0.000 0.847 6 D CB 0.057 40.870 40.800 0.021 0.000 0.988 6 D HN 0.584 nan 8.370 nan 0.000 0.480 7 L N -3.848 117.385 121.223 0.015 0.000 2.600 7 L HA 0.904 5.242 4.340 -0.002 0.000 0.257 7 L C -1.564 175.302 176.870 -0.006 0.000 1.048 7 L CA -1.388 53.454 54.840 0.003 0.000 0.869 7 L CB 2.038 44.088 42.059 -0.015 0.000 1.482 7 L HN -0.134 nan 8.230 nan 0.000 0.408 8 A N 0.680 123.488 122.820 -0.020 0.000 2.567 8 A HA 0.972 5.291 4.320 -0.002 0.000 0.289 8 A C -1.238 176.324 177.584 -0.036 0.000 1.177 8 A CA -0.715 51.301 52.037 -0.035 0.000 0.694 8 A CB 1.828 20.786 19.000 -0.070 0.000 1.292 8 A HN 0.772 nan 8.150 nan 0.000 0.425 9 I N -1.095 119.450 120.570 -0.042 0.000 3.004 9 I HA 0.478 4.647 4.170 -0.002 0.000 0.305 9 I C -1.435 174.656 176.117 -0.042 0.000 1.312 9 I CA -0.935 60.346 61.300 -0.032 0.000 0.992 9 I CB 2.380 40.370 38.000 -0.017 0.000 1.282 9 I HN 0.269 nan 8.210 nan 0.000 0.449 10 V N 2.749 122.642 119.914 -0.036 0.000 2.327 10 V HA 0.837 4.956 4.120 -0.002 0.000 0.272 10 V C -0.030 176.046 176.094 -0.030 0.000 1.019 10 V CA -0.270 62.000 62.300 -0.050 0.000 0.814 10 V CB 0.928 32.703 31.823 -0.081 0.000 1.040 10 V HN 1.072 nan 8.190 nan 0.000 0.440 11 G N 3.286 112.081 108.800 -0.009 0.000 2.350 11 G HA2 0.412 4.371 3.960 -0.002 0.000 0.274 11 G HA3 0.412 4.371 3.960 -0.002 0.000 0.274 11 G C -0.110 174.811 174.900 0.035 0.000 1.621 11 G CA -0.109 44.998 45.100 0.012 0.000 0.935 11 G HN 1.015 nan 8.290 nan 0.000 0.694 12 A N 1.117 123.964 122.820 0.045 0.000 2.370 12 A HA 0.677 4.996 4.320 -0.002 0.000 0.238 12 A C 1.544 179.169 177.584 0.068 0.000 1.289 12 A CA 1.091 53.162 52.037 0.057 0.000 0.885 12 A CB -0.240 18.784 19.000 0.040 0.000 0.961 12 A HN 2.057 nan 8.150 nan 0.000 0.499 13 G N -1.296 107.547 108.800 0.073 0.000 2.614 13 G HA2 0.361 4.320 3.960 -0.002 0.000 0.239 13 G HA3 0.361 4.320 3.960 -0.002 0.000 0.239 13 G C 1.173 176.131 174.900 0.097 0.000 1.240 13 G CA 0.008 45.161 45.100 0.089 0.000 0.842 13 G HN 0.479 nan 8.290 nan 0.000 0.584 14 G N 0.958 109.825 108.800 0.110 0.000 2.556 14 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.220 14 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.220 14 G C 2.012 176.989 174.900 0.127 0.000 1.156 14 G CA 1.995 47.170 45.100 0.126 0.000 0.766 14 G HN 1.053 nan 8.290 nan 0.000 0.583 15 A N 0.965 123.862 122.820 0.128 0.000 1.842 15 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 15 A C 2.865 180.506 177.584 0.095 0.000 1.206 15 A CA 2.661 54.775 52.037 0.128 0.000 0.630 15 A CB -1.504 17.576 19.000 0.133 0.000 0.839 15 A HN 0.915 nan 8.150 nan 0.000 0.447 16 G N -0.665 108.182 108.800 0.077 0.000 2.547 16 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.221 16 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.221 16 G C 1.367 176.291 174.900 0.040 0.000 1.140 16 G CA 1.655 46.785 45.100 0.050 0.000 0.760 16 G HN 0.368 nan 8.290 nan 0.000 0.583 17 L N -0.004 121.255 121.223 0.059 0.000 2.049 17 L HA 0.191 4.530 4.340 -0.002 0.000 0.203 17 L C 2.671 179.555 176.870 0.024 0.000 1.074 17 L CA 1.333 56.200 54.840 0.045 0.000 0.749 17 L CB -0.939 41.168 42.059 0.080 0.000 0.907 17 L HN 0.154 nan 8.230 nan 0.000 0.439 18 R N 0.789 121.335 120.500 0.077 0.000 2.185 18 R HA -0.175 4.164 4.340 -0.002 0.000 0.247 18 R C 2.012 178.345 176.300 0.056 0.000 1.159 18 R CA 1.677 57.848 56.100 0.118 0.000 0.988 18 R CB -0.810 29.603 30.300 0.188 0.000 0.871 18 R HN 0.363 nan 8.270 nan 0.000 0.458 19 A N 0.083 122.918 122.820 0.025 0.000 1.855 19 A HA 0.046 4.365 4.320 -0.002 0.000 0.215 19 A C 2.397 179.939 177.584 -0.070 0.000 1.191 19 A CA 1.657 53.683 52.037 -0.019 0.000 0.613 19 A CB -1.128 17.858 19.000 -0.022 0.000 0.829 19 A HN 0.463 nan 8.150 nan 0.000 0.442 20 A N -0.231 122.542 122.820 -0.077 0.000 2.024 20 A HA -0.076 4.243 4.320 -0.002 0.000 0.220 20 A C 2.074 179.522 177.584 -0.226 0.000 1.164 20 A CA 1.500 53.466 52.037 -0.118 0.000 0.643 20 A CB -0.605 18.345 19.000 -0.083 0.000 0.806 20 A HN 0.531 nan 8.150 nan 0.000 0.451 21 I N -0.690 119.732 120.570 -0.246 0.000 2.233 21 I HA -0.198 3.971 4.170 -0.002 0.000 0.243 21 I C 2.774 178.697 176.117 -0.323 0.000 1.093 21 I CA 1.153 62.198 61.300 -0.425 0.000 1.380 21 I CB -0.352 37.432 38.000 -0.359 0.000 1.067 21 I HN 0.337 nan 8.210 nan 0.000 0.413 22 A N 0.498 123.242 122.820 -0.127 0.000 2.206 22 A HA 0.174 4.493 4.320 -0.002 0.000 0.211 22 A C 2.377 179.897 177.584 -0.107 0.000 1.158 22 A CA 1.103 53.096 52.037 -0.072 0.000 0.761 22 A CB -0.445 18.553 19.000 -0.004 0.000 0.801 22 A HN 0.413 nan 8.150 nan 0.000 0.473 23 A N -0.241 122.492 122.820 -0.146 0.000 1.968 23 A HA 0.290 4.609 4.320 -0.002 0.000 0.217 23 A C 2.333 179.838 177.584 -0.132 0.000 1.169 23 A CA 1.648 53.609 52.037 -0.128 0.000 0.638 23 A CB -0.555 18.371 19.000 -0.123 0.000 0.812 23 A HN 0.842 nan 8.150 nan 0.000 0.446 24 A N -0.778 121.908 122.820 -0.222 0.000 1.911 24 A HA -0.020 4.299 4.320 -0.002 0.000 0.212 24 A C 1.968 179.484 177.584 -0.112 0.000 1.189 24 A CA 1.022 52.951 52.037 -0.181 0.000 0.639 24 A CB -0.465 18.325 19.000 -0.350 0.000 0.839 24 A HN 0.539 nan 8.150 nan 0.000 0.449 25 Q N -0.211 119.487 119.800 -0.171 0.000 2.443 25 Q HA -0.102 4.237 4.340 -0.002 0.000 0.213 25 Q C 2.062 178.054 176.000 -0.014 0.000 0.982 25 Q CA 1.009 56.785 55.803 -0.044 0.000 0.894 25 Q CB -0.313 28.407 28.738 -0.031 0.000 0.947 25 Q HN 0.704 nan 8.270 nan 0.000 0.480 26 A N 1.248 124.045 122.820 -0.038 0.000 1.871 26 A HA -0.029 4.290 4.320 -0.002 0.000 0.211 26 A C 0.934 178.513 177.584 -0.008 0.000 1.207 26 A CA 0.503 52.527 52.037 -0.021 0.000 0.620 26 A CB 0.091 19.069 19.000 -0.036 0.000 0.860 26 A HN 0.309 nan 8.150 nan 0.000 0.450 27 N N -0.135 118.558 118.700 -0.012 0.000 2.626 27 N HA 0.295 5.034 4.740 -0.002 0.000 0.249 27 N C -2.385 173.136 175.510 0.018 0.000 1.021 27 N CA -1.874 51.178 53.050 0.003 0.000 0.886 27 N CB 1.575 40.061 38.487 -0.001 0.000 1.149 27 N HN -0.117 nan 8.380 nan 0.000 0.517 28 P HA -0.146 nan 4.420 nan 0.000 0.218 28 P C 0.390 177.717 177.300 0.045 0.000 1.146 28 P CA 1.244 64.374 63.100 0.051 0.000 0.813 28 P CB 0.216 31.943 31.700 0.045 0.000 0.778 29 N N -1.159 117.559 118.700 0.031 0.000 2.238 29 N HA 0.150 4.889 4.740 -0.002 0.000 0.222 29 N C -0.014 175.511 175.510 0.026 0.000 1.133 29 N CA -0.331 52.736 53.050 0.028 0.000 0.854 29 N CB -0.168 38.332 38.487 0.021 0.000 1.041 29 N HN -0.108 nan 8.380 nan 0.000 0.510 30 A N 0.466 123.301 122.820 0.024 0.000 2.296 30 A HA 0.349 4.668 4.320 -0.002 0.000 0.264 30 A C 0.315 177.917 177.584 0.029 0.000 1.097 30 A CA -0.201 51.847 52.037 0.019 0.000 0.811 30 A CB 0.502 19.504 19.000 0.003 0.000 1.072 30 A HN 0.131 nan 8.150 nan 0.000 0.495 31 K N 1.865 122.283 120.400 0.031 0.000 2.579 31 K HA 0.412 4.731 4.320 -0.002 0.000 0.225 31 K C -1.336 175.291 176.600 0.046 0.000 0.992 31 K CA -0.040 56.275 56.287 0.047 0.000 1.018 31 K CB 0.228 32.760 32.500 0.054 0.000 1.249 31 K HN 0.649 nan 8.250 nan 0.000 0.489 32 I N 2.001 122.596 120.570 0.041 0.000 2.440 32 I HA 0.348 4.517 4.170 -0.002 0.000 0.294 32 I C 0.205 176.363 176.117 0.068 0.000 0.995 32 I CA -0.748 60.571 61.300 0.031 0.000 1.306 32 I CB 1.730 39.730 38.000 0.000 0.000 1.407 32 I HN 0.481 nan 8.210 nan 0.000 0.501 33 A N 6.772 129.628 122.820 0.061 0.000 2.410 33 A HA 0.618 4.937 4.320 -0.002 0.000 0.289 33 A C -1.148 176.472 177.584 0.061 0.000 1.200 33 A CA -0.420 51.684 52.037 0.111 0.000 0.751 33 A CB 0.915 19.964 19.000 0.081 0.000 1.161 33 A HN 0.533 nan 8.150 nan 0.000 0.459 34 L N 4.113 125.398 121.223 0.104 0.000 2.282 34 L HA 0.763 5.102 4.340 -0.002 0.000 0.288 34 L C -0.692 176.230 176.870 0.087 0.000 1.033 34 L CA -0.297 54.585 54.840 0.070 0.000 0.807 34 L CB 0.513 42.618 42.059 0.077 0.000 1.209 34 L HN 0.596 nan 8.230 nan 0.000 0.423 35 I N 3.311 123.894 120.570 0.022 0.000 2.892 35 I HA 0.730 4.899 4.170 -0.002 0.000 0.306 35 I C -0.247 175.882 176.117 0.019 0.000 1.078 35 I CA -0.638 60.666 61.300 0.008 0.000 1.032 35 I CB 2.161 40.096 38.000 -0.108 0.000 1.229 35 I HN 0.649 nan 8.210 nan 0.000 0.435 36 S N 1.433 117.161 115.700 0.047 0.000 2.595 36 S HA 0.276 4.745 4.470 -0.002 0.000 0.270 36 S C -0.269 174.375 174.600 0.074 0.000 1.145 36 S CA -0.790 57.436 58.200 0.042 0.000 0.825 36 S CB 1.638 64.860 63.200 0.038 0.000 1.107 36 S HN 0.786 nan 8.310 nan 0.000 0.461 37 K N 0.744 121.193 120.400 0.082 0.000 2.404 37 K HA 0.336 4.654 4.320 -0.002 0.000 0.194 37 K C 0.365 177.003 176.600 0.062 0.000 1.023 37 K CA 0.427 56.787 56.287 0.122 0.000 1.094 37 K CB -0.045 32.612 32.500 0.261 0.000 0.841 37 K HN 0.579 nan 8.250 nan 0.000 0.523 38 V N -2.292 117.644 119.914 0.036 0.000 2.971 38 V HA 0.386 4.505 4.120 -0.002 0.000 0.309 38 V C -0.917 175.172 176.094 -0.009 0.000 1.130 38 V CA -1.540 60.773 62.300 0.021 0.000 0.964 38 V CB 0.708 32.585 31.823 0.091 0.000 1.029 38 V HN 0.025 nan 8.190 nan 0.000 0.427 39 Y N 3.511 123.820 120.300 0.014 0.000 2.810 39 Y HA 0.162 4.711 4.550 -0.002 0.000 0.332 39 Y C -1.178 174.618 175.900 -0.173 0.000 1.243 39 Y CA -0.203 57.847 58.100 -0.083 0.000 1.537 39 Y CB 0.148 38.545 38.460 -0.105 0.000 1.265 39 Y HN 0.549 nan 8.280 nan 0.000 0.572 40 P HA -0.345 nan 4.420 nan 0.000 0.222 40 P C 1.541 178.681 177.300 -0.266 0.000 1.154 40 P CA 2.374 65.335 63.100 -0.231 0.000 0.874 40 P CB 0.006 31.444 31.700 -0.436 0.000 0.787 41 M N -3.108 116.252 119.600 -0.400 0.000 2.618 41 M HA 0.140 4.619 4.480 -0.002 0.000 0.240 41 M C 0.687 176.975 176.300 -0.021 0.000 1.123 41 M CA 1.510 56.631 55.300 -0.299 0.000 1.060 41 M CB -0.558 31.689 32.600 -0.588 0.000 1.535 41 M HN -0.221 nan 8.290 nan 0.000 0.507 42 R N 0.785 121.291 120.500 0.011 0.000 2.362 42 R HA 0.381 4.720 4.340 -0.002 0.000 0.227 42 R C 0.378 176.733 176.300 0.092 0.000 0.905 42 R CA -0.013 56.138 56.100 0.085 0.000 1.067 42 R CB -0.181 30.186 30.300 0.113 0.000 1.078 42 R HN 0.322 nan 8.270 nan 0.000 0.516 43 S N -0.136 115.605 115.700 0.068 0.000 2.587 43 S HA -0.073 4.396 4.470 -0.002 0.000 0.260 43 S C 0.983 175.661 174.600 0.129 0.000 1.353 43 S CA -0.160 58.097 58.200 0.095 0.000 0.995 43 S CB 0.467 63.711 63.200 0.074 0.000 0.912 43 S HN 0.409 nan 8.310 nan 0.000 0.568 44 H N 0.824 119.930 119.070 0.060 0.000 2.502 44 H HA 0.048 4.603 4.556 -0.002 0.000 0.283 44 H C 1.744 177.111 175.328 0.065 0.000 1.015 44 H CA 1.719 57.801 56.048 0.057 0.000 1.298 44 H CB -0.476 29.309 29.762 0.039 0.000 1.411 44 H HN 0.561 nan 8.280 nan 0.000 0.556 45 T N -0.402 114.177 114.554 0.042 0.000 2.969 45 T HA -0.161 4.188 4.350 -0.002 0.000 0.271 45 T C 2.048 176.731 174.700 -0.029 0.000 1.127 45 T CA 1.065 63.170 62.100 0.008 0.000 1.102 45 T CB -0.481 68.433 68.868 0.076 0.000 0.855 45 T HN 0.243 nan 8.240 nan 0.000 0.536 46 V N 1.031 120.929 119.914 -0.027 0.000 2.591 46 V HA 0.123 4.242 4.120 -0.002 0.000 0.249 46 V C 2.334 178.419 176.094 -0.016 0.000 1.053 46 V CA 1.505 63.835 62.300 0.051 0.000 1.068 46 V CB -0.583 31.320 31.823 0.133 0.000 0.689 46 V HN 0.496 nan 8.190 nan 0.000 0.462 47 A N -0.156 122.526 122.820 -0.230 0.000 2.238 47 A HA 0.594 4.913 4.320 -0.002 0.000 0.208 47 A C 1.188 178.635 177.584 -0.229 0.000 1.177 47 A CA 0.622 52.493 52.037 -0.276 0.000 0.804 47 A CB -0.580 18.157 19.000 -0.439 0.000 0.823 47 A HN 0.735 nan 8.150 nan 0.000 0.482 48 A N 0.387 123.103 122.820 -0.173 0.000 2.362 48 A HA 0.515 4.834 4.320 -0.002 0.000 0.276 48 A C -0.188 177.404 177.584 0.014 0.000 1.153 48 A CA -0.240 51.769 52.037 -0.046 0.000 0.813 48 A CB 0.041 19.038 19.000 -0.005 0.000 1.081 48 A HN 0.445 nan 8.150 nan 0.000 0.507 49 E N 1.685 121.900 120.200 0.024 0.000 2.102 49 E HA 0.463 4.812 4.350 -0.002 0.000 0.263 49 E C 0.336 176.947 176.600 0.019 0.000 0.894 49 E CA 0.017 56.436 56.400 0.031 0.000 0.746 49 E CB 1.260 30.968 29.700 0.014 0.000 1.129 49 E HN 1.205 nan 8.360 nan 0.000 0.416 50 G N 2.911 111.764 108.800 0.089 0.000 2.261 50 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.220 50 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.220 50 G C 0.259 175.098 174.900 -0.102 0.000 0.572 50 G CA 0.266 45.435 45.100 0.115 0.000 1.011 50 G HN 0.809 nan 8.290 nan 0.000 0.328 51 G N -0.675 108.136 108.800 0.019 0.000 2.213 51 G HA2 0.555 4.514 3.960 -0.002 0.000 0.249 51 G HA3 0.555 4.514 3.960 -0.002 0.000 0.249 51 G C -0.710 174.236 174.900 0.076 0.000 2.618 51 G CA 0.559 45.585 45.100 -0.123 0.000 0.788 51 G HN 1.516 nan 8.290 nan 0.000 0.498 52 S N 0.369 116.181 115.700 0.187 0.000 2.736 52 S HA 0.809 5.278 4.470 -0.002 0.000 0.285 52 S C 0.485 175.193 174.600 0.181 0.000 1.163 52 S CA 0.332 58.649 58.200 0.194 0.000 1.025 52 S CB 1.031 64.379 63.200 0.246 0.000 1.030 52 S HN 1.819 nan 8.310 nan 0.000 0.486 53 A N 3.219 126.138 122.820 0.166 0.000 2.313 53 A HA 0.937 5.256 4.320 -0.002 0.000 0.261 53 A C 0.239 177.856 177.584 0.055 0.000 1.090 53 A CA 0.058 52.171 52.037 0.128 0.000 0.807 53 A CB 0.449 19.493 19.000 0.074 0.000 1.055 53 A HN 1.888 nan 8.150 nan 0.000 0.492 54 A N 0.173 123.016 122.820 0.039 0.000 2.472 54 A HA 0.466 4.785 4.320 -0.002 0.000 0.312 54 A C -0.777 176.891 177.584 0.140 0.000 1.023 54 A CA -0.570 51.461 52.037 -0.009 0.000 0.938 54 A CB -0.328 18.428 19.000 -0.407 0.000 1.176 54 A HN 1.526 nan 8.150 nan 0.000 0.366 55 V N 1.974 121.921 119.914 0.055 0.000 2.557 55 V HA 0.322 4.441 4.120 -0.002 0.000 0.301 55 V C 1.249 177.364 176.094 0.035 0.000 1.026 55 V CA 1.658 63.942 62.300 -0.026 0.000 1.137 55 V CB 0.490 32.185 31.823 -0.214 0.000 0.917 55 V HN 1.651 nan 8.190 nan 0.000 0.484 56 A N 3.926 126.732 122.820 -0.025 0.000 1.935 56 A HA 0.220 4.539 4.320 -0.002 0.000 0.202 56 A C 0.980 178.481 177.584 -0.138 0.000 1.772 56 A CA -0.082 51.914 52.037 -0.068 0.000 1.013 56 A CB -0.243 18.641 19.000 -0.193 0.000 1.077 56 A HN 0.651 nan 8.150 nan 0.000 0.565 57 Q N 1.177 120.884 119.800 -0.156 0.000 2.349 57 Q HA -0.003 4.336 4.340 -0.002 0.000 0.287 57 Q C 0.585 176.509 176.000 -0.127 0.000 1.044 57 Q CA 0.524 56.224 55.803 -0.171 0.000 0.918 57 Q CB 0.658 29.262 28.738 -0.224 0.000 1.242 57 Q HN 0.684 nan 8.270 nan 0.000 0.405 58 D N 2.354 122.688 120.400 -0.111 0.000 2.144 58 D HA -0.236 4.403 4.640 -0.002 0.000 0.200 58 D C 1.156 177.445 176.300 -0.018 0.000 0.978 58 D CA 1.334 55.291 54.000 -0.072 0.000 0.833 58 D CB -0.243 40.523 40.800 -0.058 0.000 0.961 58 D HN 0.801 nan 8.370 nan 0.000 0.470 59 H N 0.230 119.206 119.070 -0.155 0.000 2.606 59 H HA 0.158 4.713 4.556 -0.002 0.000 0.283 59 H C -0.651 174.482 175.328 -0.325 0.000 1.084 59 H CA 0.019 55.967 56.048 -0.167 0.000 1.191 59 H CB -1.000 28.683 29.762 -0.132 0.000 1.289 59 H HN 0.100 nan 8.280 nan 0.000 0.628 60 D N -0.603 119.717 120.400 -0.135 0.000 2.533 60 D HA 0.540 5.179 4.640 -0.002 0.000 0.247 60 D C -0.940 175.207 176.300 -0.254 0.000 1.056 60 D CA -0.554 53.204 54.000 -0.404 0.000 1.054 60 D CB 2.436 43.083 40.800 -0.255 0.000 1.400 60 D HN 0.235 nan 8.370 nan 0.000 0.533 61 S N -0.317 115.269 115.700 -0.190 0.000 2.636 61 S HA 0.325 4.794 4.470 -0.002 0.000 0.268 61 S C -0.481 174.034 174.600 -0.141 0.000 1.159 61 S CA -0.651 57.455 58.200 -0.157 0.000 0.815 61 S CB 0.048 63.301 63.200 0.087 0.000 1.130 61 S HN 0.318 nan 8.310 nan 0.000 0.471 62 F N 1.166 121.162 119.950 0.076 0.000 2.816 62 F HA 0.221 4.747 4.527 -0.002 0.000 0.302 62 F C 2.028 177.845 175.800 0.028 0.000 1.178 62 F CA 0.186 58.145 58.000 -0.069 0.000 1.421 62 F CB 0.213 38.991 39.000 -0.369 0.000 1.114 62 F HN 0.549 nan 8.300 nan 0.000 0.573 63 E N -0.446 119.932 120.200 0.296 0.000 2.132 63 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 63 E C 1.812 178.613 176.600 0.336 0.000 0.951 63 E CA 1.029 57.617 56.400 0.312 0.000 0.843 63 E CB -0.388 29.430 29.700 0.197 0.000 0.807 63 E HN 0.335 nan 8.360 nan 0.000 0.467 64 Y N 0.439 120.835 120.300 0.160 0.000 2.128 64 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 64 Y C 2.600 178.660 175.900 0.267 0.000 1.154 64 Y CA 2.131 60.326 58.100 0.159 0.000 1.149 64 Y CB -0.889 37.616 38.460 0.074 0.000 0.976 64 Y HN 0.355 nan 8.280 nan 0.000 0.505 65 H N -1.546 117.719 119.070 0.325 0.000 2.270 65 H HA -0.255 4.300 4.556 -0.002 0.000 0.299 65 H C 2.144 177.652 175.328 0.299 0.000 1.077 65 H CA 1.351 57.556 56.048 0.260 0.000 1.294 65 H CB -0.449 29.434 29.762 0.201 0.000 1.371 65 H HN 0.259 nan 8.280 nan 0.000 0.491 66 F N 1.101 121.144 119.950 0.155 0.000 2.214 66 F HA -0.275 4.251 4.527 -0.002 0.000 0.302 66 F C 2.377 178.219 175.800 0.070 0.000 1.063 66 F CA 2.183 60.214 58.000 0.051 0.000 1.319 66 F CB -0.679 38.365 39.000 0.074 0.000 1.046 66 F HN 0.334 nan 8.300 nan 0.000 0.505 67 H N -0.527 118.572 119.070 0.048 0.000 2.320 67 H HA 0.007 4.562 4.556 -0.002 0.000 0.309 67 H C 1.956 177.236 175.328 -0.081 0.000 1.057 67 H CA 1.886 57.867 56.048 -0.111 0.000 1.374 67 H CB -0.488 29.247 29.762 -0.045 0.000 1.421 67 H HN 0.044 nan 8.280 nan 0.000 0.532 68 D N -0.526 119.918 120.400 0.073 0.000 2.182 68 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 68 D C 1.931 178.232 176.300 0.002 0.000 0.986 68 D CA 1.577 55.595 54.000 0.030 0.000 0.847 68 D CB -0.587 40.318 40.800 0.175 0.000 0.942 68 D HN 0.398 nan 8.370 nan 0.000 0.467 69 T N 0.464 115.068 114.554 0.083 0.000 2.643 69 T HA -0.129 4.220 4.350 -0.002 0.000 0.264 69 T C 2.242 176.864 174.700 -0.130 0.000 1.045 69 T CA 2.120 64.260 62.100 0.066 0.000 1.155 69 T CB -0.374 68.550 68.868 0.093 0.000 0.863 69 T HN 0.185 nan 8.240 nan 0.000 0.420 70 V N 0.654 120.376 119.914 -0.320 0.000 2.667 70 V HA 0.114 4.233 4.120 -0.002 0.000 0.252 70 V C 2.620 178.355 176.094 -0.598 0.000 1.065 70 V CA 1.263 63.252 62.300 -0.517 0.000 1.083 70 V CB -1.534 29.809 31.823 -0.800 0.000 0.692 70 V HN 0.432 nan 8.190 nan 0.000 0.468 71 A N 1.543 124.003 122.820 -0.599 0.000 1.908 71 A HA 0.022 4.341 4.320 -0.002 0.000 0.218 71 A C 2.345 179.797 177.584 -0.219 0.000 1.181 71 A CA 2.094 53.832 52.037 -0.498 0.000 0.627 71 A CB -1.412 17.275 19.000 -0.522 0.000 0.818 71 A HN 0.718 nan 8.150 nan 0.000 0.445 72 G N -1.298 107.411 108.800 -0.153 0.000 2.551 72 G HA2 0.214 4.173 3.960 -0.002 0.000 0.216 72 G HA3 0.214 4.173 3.960 -0.002 0.000 0.216 72 G C 1.298 176.153 174.900 -0.075 0.000 1.137 72 G CA 0.970 46.027 45.100 -0.072 0.000 0.798 72 G HN 0.706 nan 8.290 nan 0.000 0.536 73 G N 0.127 108.861 108.800 -0.110 0.000 2.650 73 G HA2 0.176 4.134 3.960 -0.002 0.000 0.214 73 G HA3 0.176 4.134 3.960 -0.002 0.000 0.214 73 G C 0.440 175.276 174.900 -0.106 0.000 1.136 73 G CA 0.677 45.714 45.100 -0.104 0.000 0.789 73 G HN 0.271 nan 8.290 nan 0.000 0.536 74 D N -1.988 118.378 120.400 -0.057 0.000 2.873 74 D HA -0.144 4.495 4.640 -0.002 0.000 0.228 74 D C 0.403 176.831 176.300 0.212 0.000 1.122 74 D CA 0.700 54.742 54.000 0.069 0.000 0.758 74 D CB -1.854 38.936 40.800 -0.017 0.000 1.094 74 D HN 0.516 nan 8.370 nan 0.000 0.434 75 W N -0.609 120.652 121.300 -0.066 0.000 5.538 75 W HA -0.281 4.378 4.660 -0.002 0.000 0.377 75 W C 0.181 176.687 176.519 -0.022 0.000 1.406 75 W CA 0.452 57.768 57.345 -0.048 0.000 0.940 75 W CB -1.640 27.800 29.460 -0.034 0.000 2.536 75 W HN 0.325 nan 8.180 nan 0.000 1.504 76 L N 0.379 121.661 121.223 0.098 0.000 3.017 76 L HA 0.154 4.493 4.340 -0.002 0.000 0.255 76 L C 0.733 177.697 176.870 0.157 0.000 1.247 76 L CA -0.003 54.911 54.840 0.123 0.000 1.038 76 L CB -0.089 42.037 42.059 0.111 0.000 1.380 76 L HN -0.096 nan 8.230 nan 0.000 0.548 77 C N 0.104 119.430 119.300 0.044 0.000 2.330 77 C HA 0.268 4.727 4.460 -0.002 0.000 0.344 77 C C 0.907 175.926 174.990 0.048 0.000 1.273 77 C CA -1.175 57.844 59.018 0.002 0.000 1.879 77 C CB 0.652 28.316 27.740 -0.127 0.000 2.376 77 C HN 0.261 nan 8.230 nan 0.000 0.534 78 E N 2.153 122.393 120.200 0.067 0.000 1.800 78 E HA -0.039 4.309 4.350 -0.002 0.000 0.262 78 E C 1.154 177.831 176.600 0.128 0.000 1.219 78 E CA 0.390 56.848 56.400 0.095 0.000 1.051 78 E CB -0.013 29.721 29.700 0.056 0.000 1.074 78 E HN 0.707 nan 8.360 nan 0.000 0.433 79 Q N 0.867 120.745 119.800 0.130 0.000 2.468 79 Q HA -0.210 4.129 4.340 -0.002 0.000 0.216 79 Q C 1.147 177.390 176.000 0.404 0.000 0.991 79 Q CA 1.475 57.415 55.803 0.227 0.000 0.900 79 Q CB 0.140 28.980 28.738 0.170 0.000 0.930 79 Q HN 0.541 nan 8.270 nan 0.000 0.473 80 D N -1.144 119.412 120.400 0.260 0.000 2.354 80 D HA -0.066 4.573 4.640 -0.002 0.000 0.209 80 D C 1.573 178.015 176.300 0.236 0.000 1.015 80 D CA 0.913 55.044 54.000 0.219 0.000 0.867 80 D CB 0.227 41.111 40.800 0.140 0.000 0.933 80 D HN 0.283 nan 8.370 nan 0.000 0.520 81 V N -1.717 118.360 119.914 0.271 0.000 3.212 81 V HA 0.076 4.195 4.120 -0.002 0.000 0.244 81 V C 2.266 178.643 176.094 0.472 0.000 1.151 81 V CA -0.035 62.485 62.300 0.366 0.000 1.119 81 V CB -0.107 31.884 31.823 0.280 0.000 0.838 81 V HN -0.003 nan 8.190 nan 0.000 0.470 82 V N 1.368 121.528 119.914 0.410 0.000 2.913 82 V HA -0.146 3.972 4.120 -0.002 0.000 0.260 82 V C 2.393 178.808 176.094 0.535 0.000 1.098 82 V CA 2.356 64.948 62.300 0.486 0.000 1.121 82 V CB -0.722 31.322 31.823 0.369 0.000 0.714 82 V HN 0.663 nan 8.190 nan 0.000 0.487 83 D N -0.791 119.824 120.400 0.357 0.000 2.214 83 D HA -0.146 4.493 4.640 -0.002 0.000 0.217 83 D C 2.016 178.422 176.300 0.176 0.000 0.973 83 D CA 0.899 54.854 54.000 -0.075 0.000 0.880 83 D CB 0.105 40.812 40.800 -0.155 0.000 1.031 83 D HN 0.417 nan 8.370 nan 0.000 0.468 84 Y N 1.377 121.751 120.300 0.122 0.000 2.030 84 Y HA -0.314 4.235 4.550 -0.002 0.000 0.274 84 Y C 2.209 178.142 175.900 0.055 0.000 1.153 84 Y CA 2.335 60.473 58.100 0.064 0.000 1.115 84 Y CB -1.087 37.365 38.460 -0.013 0.000 0.969 84 Y HN 0.006 nan 8.280 nan 0.000 0.488 85 F N 0.562 120.474 119.950 -0.063 0.000 2.024 85 F HA -0.339 4.186 4.527 -0.002 0.000 0.296 85 F C 2.177 177.872 175.800 -0.175 0.000 1.137 85 F CA 2.672 60.561 58.000 -0.184 0.000 1.200 85 F CB -1.285 37.893 39.000 0.297 0.000 0.954 85 F HN -0.066 nan 8.300 nan 0.000 0.497 86 V N 0.534 120.087 119.914 -0.602 0.000 2.469 86 V HA -0.322 3.796 4.120 -0.002 0.000 0.251 86 V C 2.278 178.088 176.094 -0.473 0.000 1.064 86 V CA 2.252 64.129 62.300 -0.705 0.000 1.066 86 V CB -1.128 30.402 31.823 -0.488 0.000 0.667 86 V HN 0.494 nan 8.190 nan 0.000 0.461 87 H N -1.257 117.531 119.070 -0.469 0.000 2.556 87 H HA 0.039 4.594 4.556 -0.002 0.000 0.268 87 H C 1.373 176.296 175.328 -0.674 0.000 0.996 87 H CA 0.899 56.473 56.048 -0.790 0.000 1.157 87 H CB 0.115 29.462 29.762 -0.691 0.000 1.355 87 H HN 0.605 nan 8.280 nan 0.000 0.597 88 H N -2.858 115.892 119.070 -0.533 0.000 3.058 88 H HA 0.121 4.676 4.556 -0.002 0.000 0.266 88 H C 1.932 177.011 175.328 -0.414 0.000 1.135 88 H CA -0.318 55.437 56.048 -0.488 0.000 1.174 88 H CB 0.165 29.526 29.762 -0.667 0.000 1.581 88 H HN 0.131 nan 8.280 nan 0.000 0.553 89 C N 1.226 120.316 119.300 -0.350 0.000 2.436 89 C HA -0.063 4.396 4.460 -0.002 0.000 0.277 89 C C -0.188 174.600 174.990 -0.336 0.000 1.241 89 C CA 1.087 59.901 59.018 -0.339 0.000 1.721 89 C CB -0.680 26.871 27.740 -0.316 0.000 2.043 89 C HN 0.438 nan 8.230 nan 0.000 0.472 90 P HA -0.099 nan 4.420 nan 0.000 0.213 90 P C 1.593 178.717 177.300 -0.293 0.000 1.170 90 P CA 2.273 65.250 63.100 -0.204 0.000 0.902 90 P CB -0.320 31.410 31.700 0.050 0.000 0.789 91 T N -0.161 114.258 114.554 -0.225 0.000 2.685 91 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 91 T C 1.578 176.115 174.700 -0.272 0.000 1.034 91 T CA 1.444 63.409 62.100 -0.225 0.000 1.149 91 T CB -0.705 68.023 68.868 -0.234 0.000 0.860 91 T HN 0.180 nan 8.240 nan 0.000 0.449 92 E N 0.426 120.453 120.200 -0.288 0.000 2.046 92 E HA 0.041 4.390 4.350 -0.002 0.000 0.190 92 E C 2.192 178.585 176.600 -0.344 0.000 0.982 92 E CA 0.825 57.062 56.400 -0.272 0.000 0.800 92 E CB -0.408 29.188 29.700 -0.173 0.000 0.756 92 E HN 0.337 nan 8.360 nan 0.000 0.449 93 M N 0.502 119.758 119.600 -0.574 0.000 2.149 93 M HA -0.102 4.377 4.480 -0.002 0.000 0.261 93 M C 2.180 178.124 176.300 -0.593 0.000 1.064 93 M CA 1.464 56.268 55.300 -0.827 0.000 1.102 93 M CB -0.807 30.480 32.600 -2.190 0.000 1.369 93 M HN -0.007 nan 8.290 nan 0.000 0.408 94 T N -0.881 113.322 114.554 -0.585 0.000 2.821 94 T HA -0.159 4.189 4.350 -0.002 0.000 0.267 94 T C 1.689 176.324 174.700 -0.109 0.000 1.046 94 T CA 1.310 63.370 62.100 -0.066 0.000 1.139 94 T CB -0.137 68.736 68.868 0.008 0.000 0.871 94 T HN 0.300 nan 8.240 nan 0.000 0.454 95 Q N 0.812 120.422 119.800 -0.316 0.000 2.181 95 Q HA 0.040 4.379 4.340 -0.002 0.000 0.205 95 Q C 1.982 177.523 176.000 -0.764 0.000 0.980 95 Q CA 1.361 56.786 55.803 -0.630 0.000 0.862 95 Q CB -0.670 27.611 28.738 -0.761 0.000 0.905 95 Q HN 0.498 nan 8.270 nan 0.000 0.429 96 L N 0.044 121.093 121.223 -0.290 0.000 2.109 96 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 96 L C 2.496 179.412 176.870 0.077 0.000 1.086 96 L CA 1.305 56.144 54.840 -0.003 0.000 0.760 96 L CB -0.464 41.730 42.059 0.224 0.000 0.910 96 L HN 0.339 nan 8.230 nan 0.000 0.437 97 E N 0.921 121.285 120.200 0.273 0.000 2.058 97 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 97 E C 2.227 178.892 176.600 0.109 0.000 0.997 97 E CA 1.461 58.026 56.400 0.274 0.000 0.801 97 E CB -0.172 29.847 29.700 0.531 0.000 0.746 97 E HN 0.482 nan 8.360 nan 0.000 0.450 98 L N -0.625 120.614 121.223 0.026 0.000 2.191 98 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 98 L C 1.902 178.874 176.870 0.170 0.000 1.103 98 L CA 0.698 55.551 54.840 0.021 0.000 0.769 98 L CB -0.474 41.525 42.059 -0.100 0.000 0.908 98 L HN 0.220 nan 8.230 nan 0.000 0.438 99 W N 0.143 121.464 121.300 0.036 0.000 3.405 99 W HA 0.317 4.976 4.660 -0.002 0.000 0.300 99 W C 1.543 178.049 176.519 -0.021 0.000 1.286 99 W CA 0.540 57.892 57.345 0.012 0.000 1.762 99 W CB -0.846 28.625 29.460 0.019 0.000 1.087 99 W HN 0.337 nan 8.180 nan 0.000 0.703 100 G N -0.263 108.629 108.800 0.153 0.000 2.232 100 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.226 100 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.226 100 G C 0.450 175.313 174.900 -0.062 0.000 0.996 100 G CA -0.224 44.903 45.100 0.045 0.000 0.626 100 G HN 0.151 nan 8.290 nan 0.000 0.509 101 C N 4.481 123.706 119.300 -0.124 0.000 2.517 101 C HA 0.424 4.883 4.460 -0.002 0.000 0.403 101 C C -1.020 173.651 174.990 -0.532 0.000 1.467 101 C CA -0.148 58.628 59.018 -0.403 0.000 1.542 101 C CB 0.179 27.520 27.740 -0.665 0.000 2.482 101 C HN 0.399 nan 8.230 nan 0.000 0.610 102 P HA 0.115 nan 4.420 nan 0.000 0.232 102 P C -0.716 176.402 177.300 -0.304 0.000 1.814 102 P CA -0.133 62.748 63.100 -0.364 0.000 1.085 102 P CB -0.297 31.170 31.700 -0.387 0.000 1.901 103 W N 1.320 122.563 121.300 -0.095 0.000 2.193 103 W HA 0.086 4.745 4.660 -0.002 0.000 0.338 103 W C 0.925 177.290 176.519 -0.257 0.000 1.310 103 W CA -0.349 56.900 57.345 -0.160 0.000 1.243 103 W CB 0.115 29.504 29.460 -0.118 0.000 1.165 103 W HN 0.187 nan 8.180 nan 0.000 0.566 104 S N 3.121 118.748 115.700 -0.122 0.000 2.566 104 S HA 0.186 4.654 4.470 -0.002 0.000 0.280 104 S C 0.379 174.864 174.600 -0.191 0.000 1.343 104 S CA -0.512 57.580 58.200 -0.181 0.000 1.036 104 S CB 0.347 63.398 63.200 -0.248 0.000 0.866 104 S HN 0.276 nan 8.310 nan 0.000 0.526 105 R N 0.902 121.339 120.500 -0.104 0.000 2.828 105 R HA 0.507 4.846 4.340 -0.002 0.000 0.264 105 R C -0.248 176.001 176.300 -0.086 0.000 1.022 105 R CA -1.062 54.974 56.100 -0.106 0.000 1.021 105 R CB 0.874 31.136 30.300 -0.063 0.000 1.163 105 R HN 0.443 nan 8.270 nan 0.000 0.494 106 R N 1.079 121.520 120.500 -0.099 0.000 2.404 106 R HA 0.270 4.609 4.340 -0.002 0.000 0.291 106 R C -1.790 174.477 176.300 -0.055 0.000 1.025 106 R CA -1.823 54.232 56.100 -0.075 0.000 0.991 106 R CB 0.396 30.634 30.300 -0.103 0.000 1.053 106 R HN 0.235 nan 8.270 nan 0.000 0.479 107 P HA -0.204 nan 4.420 nan 0.000 0.220 107 P C -0.298 176.981 177.300 -0.034 0.000 1.144 107 P CA 1.490 64.572 63.100 -0.030 0.000 0.808 107 P CB 0.123 31.808 31.700 -0.025 0.000 0.763 108 D N -3.206 117.166 120.400 -0.045 0.000 2.350 108 D HA 0.113 4.752 4.640 -0.002 0.000 0.213 108 D C 1.475 177.747 176.300 -0.046 0.000 1.031 108 D CA 0.746 54.719 54.000 -0.044 0.000 0.861 108 D CB -0.644 40.125 40.800 -0.052 0.000 0.926 108 D HN 0.219 nan 8.370 nan 0.000 0.520 109 G N 0.324 109.093 108.800 -0.052 0.000 2.179 109 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 109 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 109 G C 0.286 175.145 174.900 -0.068 0.000 0.990 109 G CA 0.198 45.269 45.100 -0.048 0.000 0.646 109 G HN 0.759 nan 8.290 nan 0.000 0.517 110 S N 0.239 115.880 115.700 -0.098 0.000 2.562 110 S HA 0.658 5.126 4.470 -0.002 0.000 0.275 110 S C 0.736 175.204 174.600 -0.221 0.000 1.281 110 S CA -0.113 57.998 58.200 -0.149 0.000 1.045 110 S CB 1.895 65.001 63.200 -0.156 0.000 0.962 110 S HN 1.839 nan 8.310 nan 0.000 0.503 111 V N 1.271 120.988 119.914 -0.328 0.000 2.584 111 V HA 0.195 4.314 4.120 -0.002 0.000 0.303 111 V C 0.322 176.093 176.094 -0.538 0.000 1.035 111 V CA -0.411 61.586 62.300 -0.506 0.000 1.172 111 V CB -1.010 30.214 31.823 -0.999 0.000 0.896 111 V HN 0.924 nan 8.190 nan 0.000 0.486 112 N N 3.465 121.892 118.700 -0.455 0.000 2.508 112 N HA 0.685 5.424 4.740 -0.002 0.000 0.285 112 N C -0.695 174.662 175.510 -0.255 0.000 1.144 112 N CA -0.205 52.667 53.050 -0.298 0.000 0.978 112 N CB 1.874 40.291 38.487 -0.117 0.000 1.180 112 N HN 0.987 nan 8.380 nan 0.000 0.484 113 V N 0.230 120.170 119.914 0.042 0.000 2.656 113 V HA 0.709 4.828 4.120 -0.002 0.000 0.307 113 V C -0.469 175.818 176.094 0.322 0.000 1.051 113 V CA -1.070 61.390 62.300 0.267 0.000 0.893 113 V CB 1.467 33.266 31.823 -0.041 0.000 0.999 113 V HN 0.740 nan 8.190 nan 0.000 0.426 114 R N 2.364 123.024 120.500 0.265 0.000 2.668 114 R HA 0.762 5.101 4.340 -0.002 0.000 0.279 114 R C -0.283 176.028 176.300 0.018 0.000 0.976 114 R CA -1.003 55.074 56.100 -0.038 0.000 0.978 114 R CB 1.730 31.824 30.300 -0.343 0.000 1.133 114 R HN 0.902 nan 8.270 nan 0.000 0.484 115 R N 1.313 121.694 120.500 -0.198 0.000 2.442 115 R HA 0.262 4.600 4.340 -0.002 0.000 0.291 115 R C -1.475 174.480 176.300 -0.575 0.000 1.069 115 R CA 0.459 56.414 56.100 -0.242 0.000 1.022 115 R CB 0.351 30.502 30.300 -0.248 0.000 0.976 115 R HN 0.601 nan 8.270 nan 0.000 0.443 116 F N 1.766 121.705 119.950 -0.017 0.000 2.631 116 F HA 0.462 4.987 4.527 -0.002 0.000 0.308 116 F C 1.005 176.807 175.800 0.003 0.000 1.097 116 F CA -0.340 57.653 58.000 -0.011 0.000 0.952 116 F CB 2.693 41.693 39.000 -0.001 0.000 1.307 116 F HN 0.719 nan 8.300 nan 0.000 0.450 117 G N 0.776 109.681 108.800 0.174 0.000 2.166 117 G HA2 0.035 3.993 3.960 -0.002 0.000 0.260 117 G HA3 0.035 3.993 3.960 -0.002 0.000 0.260 117 G C 1.114 176.042 174.900 0.045 0.000 0.986 117 G CA 0.755 45.914 45.100 0.098 0.000 0.683 117 G HN 2.136 nan 8.290 nan 0.000 0.527 118 G N -1.061 107.742 108.800 0.006 0.000 2.168 118 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.263 118 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.263 118 G C 0.620 175.531 174.900 0.019 0.000 0.977 118 G CA 1.064 46.160 45.100 -0.006 0.000 0.659 118 G HN 1.209 nan 8.290 nan 0.000 0.533 119 M N 0.046 119.668 119.600 0.037 0.000 2.240 119 M HA 0.054 4.533 4.480 -0.002 0.000 0.346 119 M C 1.853 178.191 176.300 0.062 0.000 1.236 119 M CA 1.189 56.527 55.300 0.064 0.000 0.986 119 M CB 0.650 33.292 32.600 0.071 0.000 1.786 119 M HN 0.370 nan 8.290 nan 0.000 0.457 120 K N 3.751 124.215 120.400 0.108 0.000 2.009 120 K HA -0.084 4.235 4.320 -0.002 0.000 0.210 120 K C 0.122 176.781 176.600 0.099 0.000 1.049 120 K CA 1.222 57.586 56.287 0.127 0.000 0.929 120 K CB 0.253 32.888 32.500 0.225 0.000 0.714 120 K HN 0.517 nan 8.250 nan 0.000 0.440 121 I N 3.182 123.807 120.570 0.093 0.000 2.328 121 I HA 0.060 4.229 4.170 -0.002 0.000 0.287 121 I C -0.602 175.523 176.117 0.012 0.000 1.012 121 I CA -0.898 60.420 61.300 0.030 0.000 1.195 121 I CB 0.960 38.897 38.000 -0.105 0.000 1.350 121 I HN 0.332 nan 8.210 nan 0.000 0.464 122 E N 7.781 127.984 120.200 0.006 0.000 2.383 122 E HA -0.028 4.321 4.350 -0.002 0.000 0.257 122 E C 0.124 176.726 176.600 0.004 0.000 1.079 122 E CA -0.099 56.305 56.400 0.007 0.000 0.934 122 E CB 0.234 29.926 29.700 -0.014 0.000 0.978 122 E HN 0.744 nan 8.360 nan 0.000 0.462 123 R N 1.352 121.868 120.500 0.027 0.000 2.642 123 R HA 0.199 4.538 4.340 -0.002 0.000 0.435 123 R C -0.734 175.661 176.300 0.159 0.000 1.046 123 R CA -0.606 55.513 56.100 0.032 0.000 1.103 123 R CB 0.085 30.343 30.300 -0.071 0.000 1.425 123 R HN 0.149 nan 8.270 nan 0.000 0.586 124 T N 1.884 116.555 114.554 0.196 0.000 2.747 124 T HA 0.166 4.515 4.350 -0.002 0.000 0.301 124 T C -0.868 174.052 174.700 0.367 0.000 0.952 124 T CA -0.257 62.022 62.100 0.298 0.000 0.983 124 T CB 0.065 69.145 68.868 0.353 0.000 0.930 124 T HN 0.191 nan 8.240 nan 0.000 0.494 125 W N 5.132 126.364 121.300 -0.113 0.000 2.216 125 W HA 0.524 5.183 4.660 -0.001 0.000 0.326 125 W C -0.021 176.452 176.519 -0.076 0.000 1.319 125 W CA -0.808 56.255 57.345 -0.469 0.000 1.213 125 W CB -0.147 28.570 29.460 -1.239 0.000 1.171 125 W HN 0.629 nan 8.180 nan 0.000 0.557 126 F N -0.066 120.002 119.950 0.196 0.000 2.744 126 F HA 0.713 5.239 4.527 -0.002 0.000 0.311 126 F C -1.400 174.669 175.800 0.448 0.000 1.144 126 F CA -2.226 56.042 58.000 0.447 0.000 0.938 126 F CB 0.759 39.901 39.000 0.236 0.000 1.292 126 F HN 0.401 nan 8.300 nan 0.000 0.444 127 A N 2.744 125.804 122.820 0.399 0.000 2.646 127 A HA 0.881 5.200 4.320 -0.002 0.000 0.312 127 A C 0.473 178.310 177.584 0.422 0.000 1.245 127 A CA -0.110 52.085 52.037 0.263 0.000 0.755 127 A CB -0.103 18.950 19.000 0.088 0.000 1.132 127 A HN 2.780 nan 8.150 nan 0.000 0.458 128 A N 2.247 125.365 122.820 0.497 0.000 5.813 128 A HA -0.215 4.103 4.320 -0.002 0.000 0.291 128 A C 0.457 178.205 177.584 0.273 0.000 1.970 128 A CA 1.619 53.851 52.037 0.325 0.000 0.717 128 A CB -1.383 17.749 19.000 0.221 0.000 1.222 128 A HN 1.523 nan 8.150 nan 0.000 0.377 129 D N -0.260 120.239 120.400 0.166 0.000 2.460 129 D HA 0.419 5.058 4.640 -0.002 0.000 0.229 129 D C 0.419 176.777 176.300 0.097 0.000 1.170 129 D CA 0.520 54.585 54.000 0.108 0.000 0.827 129 D CB 0.168 41.001 40.800 0.055 0.000 0.973 129 D HN 0.562 nan 8.370 nan 0.000 0.496 130 K N -0.446 120.058 120.400 0.173 0.000 2.564 130 K HA 0.154 4.473 4.320 -0.002 0.000 0.205 130 K C 0.916 177.676 176.600 0.267 0.000 1.053 130 K CA -0.083 56.279 56.287 0.126 0.000 1.072 130 K CB 0.709 33.204 32.500 -0.009 0.000 0.822 130 K HN -0.085 nan 8.250 nan 0.000 0.497 131 T N 0.465 115.198 114.554 0.299 0.000 2.624 131 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 131 T C 1.902 176.748 174.700 0.243 0.000 1.041 131 T CA 2.145 64.445 62.100 0.334 0.000 1.159 131 T CB -0.313 68.780 68.868 0.375 0.000 0.863 131 T HN 0.559 nan 8.240 nan 0.000 0.434 132 G N 0.613 109.521 108.800 0.179 0.000 2.459 132 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.217 132 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.217 132 G C 1.324 176.303 174.900 0.131 0.000 1.183 132 G CA 0.883 46.061 45.100 0.131 0.000 0.776 132 G HN 0.452 nan 8.290 nan 0.000 0.552 133 F N 1.594 121.508 119.950 -0.060 0.000 2.024 133 F HA -0.261 4.265 4.527 -0.002 0.000 0.296 133 F C 2.785 178.505 175.800 -0.134 0.000 1.137 133 F CA 2.424 60.325 58.000 -0.164 0.000 1.200 133 F CB -0.648 38.136 39.000 -0.360 0.000 0.954 133 F HN 0.235 nan 8.300 nan 0.000 0.497 134 H N -0.049 119.011 119.070 -0.016 0.000 2.387 134 H HA -0.184 4.370 4.556 -0.002 0.000 0.299 134 H C 2.364 177.607 175.328 -0.141 0.000 1.099 134 H CA 2.078 58.026 56.048 -0.166 0.000 1.315 134 H CB -0.669 29.042 29.762 -0.085 0.000 1.380 134 H HN 0.397 nan 8.280 nan 0.000 0.513 135 M N -0.378 119.250 119.600 0.045 0.000 2.059 135 M HA -0.150 4.329 4.480 -0.002 0.000 0.259 135 M C 2.503 178.850 176.300 0.079 0.000 1.072 135 M CA 1.130 56.455 55.300 0.041 0.000 1.117 135 M CB -0.362 32.304 32.600 0.109 0.000 1.320 135 M HN 0.118 nan 8.290 nan 0.000 0.408 136 L N 0.075 121.348 121.223 0.083 0.000 1.971 136 L HA -0.257 4.082 4.340 -0.002 0.000 0.215 136 L C 2.286 179.217 176.870 0.101 0.000 1.072 136 L CA 2.226 57.123 54.840 0.095 0.000 0.758 136 L CB -1.054 41.059 42.059 0.090 0.000 0.889 136 L HN 0.239 nan 8.230 nan 0.000 0.433 137 H N -0.921 118.074 119.070 -0.125 0.000 2.289 137 H HA -0.163 4.392 4.556 -0.002 0.000 0.296 137 H C 2.204 177.535 175.328 0.005 0.000 1.091 137 H CA 2.227 58.213 56.048 -0.102 0.000 1.274 137 H CB -0.803 28.735 29.762 -0.374 0.000 1.364 137 H HN 0.387 nan 8.280 nan 0.000 0.490 138 T N 0.863 115.478 114.554 0.102 0.000 2.635 138 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 138 T C 2.282 177.025 174.700 0.072 0.000 1.040 138 T CA 1.555 63.699 62.100 0.073 0.000 1.156 138 T CB -0.499 68.400 68.868 0.051 0.000 0.863 138 T HN 0.147 nan 8.240 nan 0.000 0.430 139 L N -0.108 121.180 121.223 0.110 0.000 1.955 139 L HA -0.090 4.249 4.340 -0.002 0.000 0.213 139 L C 2.270 179.151 176.870 0.018 0.000 1.072 139 L CA 1.754 56.648 54.840 0.089 0.000 0.755 139 L CB -0.771 41.374 42.059 0.144 0.000 0.888 139 L HN 0.199 nan 8.230 nan 0.000 0.432 140 F N 0.994 120.910 119.950 -0.057 0.000 2.024 140 F HA -0.366 4.160 4.527 -0.002 0.000 0.296 140 F C 2.659 178.408 175.800 -0.086 0.000 1.137 140 F CA 2.104 60.056 58.000 -0.079 0.000 1.200 140 F CB -0.783 38.141 39.000 -0.126 0.000 0.954 140 F HN 0.092 nan 8.300 nan 0.000 0.497 141 Q N -0.347 119.205 119.800 -0.412 0.000 2.047 141 Q HA -0.271 4.068 4.340 -0.002 0.000 0.211 141 Q C 2.105 177.862 176.000 -0.404 0.000 1.005 141 Q CA 2.992 58.497 55.803 -0.496 0.000 0.866 141 Q CB -1.005 27.642 28.738 -0.153 0.000 0.938 141 Q HN 0.500 nan 8.270 nan 0.000 0.414 142 T N 0.892 115.279 114.554 -0.278 0.000 2.721 142 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 142 T C 1.912 176.458 174.700 -0.257 0.000 1.038 142 T CA 1.601 63.513 62.100 -0.314 0.000 1.145 142 T CB -0.410 68.160 68.868 -0.497 0.000 0.858 142 T HN 0.507 nan 8.240 nan 0.000 0.459 143 S N 1.038 116.579 115.700 -0.265 0.000 2.603 143 S HA 0.140 4.609 4.470 -0.002 0.000 0.229 143 S C 1.659 176.201 174.600 -0.096 0.000 0.972 143 S CA 0.181 58.309 58.200 -0.119 0.000 0.935 143 S CB -0.721 62.391 63.200 -0.147 0.000 0.769 143 S HN 0.492 nan 8.310 nan 0.000 0.536 144 L N 0.992 122.059 121.223 -0.261 0.000 2.554 144 L HA 0.099 4.437 4.340 -0.002 0.000 0.226 144 L C 2.216 178.964 176.870 -0.203 0.000 1.137 144 L CA 0.406 55.096 54.840 -0.250 0.000 0.863 144 L CB -0.456 41.401 42.059 -0.337 0.000 0.985 144 L HN 0.564 nan 8.230 nan 0.000 0.451 145 Q N -0.421 119.213 119.800 -0.278 0.000 2.212 145 Q HA 0.145 4.483 4.340 -0.002 0.000 0.213 145 Q C -0.655 174.830 176.000 -0.859 0.000 0.874 145 Q CA -0.087 55.395 55.803 -0.535 0.000 0.965 145 Q CB 0.073 28.417 28.738 -0.656 0.000 1.074 145 Q HN 0.232 nan 8.270 nan 0.000 0.473 146 F N 0.449 120.329 119.950 -0.116 0.000 2.610 146 F HA 0.385 4.911 4.527 -0.003 0.000 0.355 146 F C -2.018 173.747 175.800 -0.058 0.000 1.140 146 F CA -2.668 55.282 58.000 -0.082 0.000 1.037 146 F CB 1.927 40.874 39.000 -0.088 0.000 1.287 146 F HN -0.095 nan 8.300 nan 0.000 0.457 147 P HA -0.230 nan 4.420 nan 0.000 0.217 147 P C 1.239 178.581 177.300 0.071 0.000 1.148 147 P CA 1.679 64.803 63.100 0.040 0.000 0.834 147 P CB 0.201 31.911 31.700 0.018 0.000 0.783 148 Q N -0.593 119.270 119.800 0.105 0.000 2.061 148 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 148 Q C 0.829 176.874 176.000 0.076 0.000 0.984 148 Q CA 0.731 56.585 55.803 0.086 0.000 0.846 148 Q CB -0.588 28.200 28.738 0.084 0.000 0.902 148 Q HN 0.306 nan 8.270 nan 0.000 0.421 149 I N 2.309 122.931 120.570 0.088 0.000 2.483 149 I HA -0.049 4.120 4.170 -0.002 0.000 0.291 149 I C 0.054 176.217 176.117 0.077 0.000 1.112 149 I CA -0.105 61.235 61.300 0.066 0.000 1.350 149 I CB 0.256 38.289 38.000 0.055 0.000 1.419 149 I HN 0.113 nan 8.210 nan 0.000 0.523 150 Q N 7.974 127.832 119.800 0.097 0.000 2.400 150 Q HA 0.336 4.674 4.340 -0.002 0.000 0.255 150 Q C -0.669 175.418 176.000 0.144 0.000 1.008 150 Q CA -0.394 55.473 55.803 0.107 0.000 0.841 150 Q CB 0.708 29.540 28.738 0.156 0.000 1.220 150 Q HN 0.455 nan 8.270 nan 0.000 0.474 151 R N 2.366 122.916 120.500 0.084 0.000 2.577 151 R HA 0.414 4.752 4.340 -0.002 0.000 0.269 151 R C -0.560 175.733 176.300 -0.013 0.000 1.084 151 R CA -0.226 55.941 56.100 0.111 0.000 1.163 151 R CB 0.769 31.145 30.300 0.127 0.000 1.100 151 R HN 0.506 nan 8.270 nan 0.000 0.547 152 F N 1.089 120.968 119.950 -0.118 0.000 2.622 152 F HA 0.178 4.703 4.527 -0.003 0.000 0.338 152 F C -0.427 175.324 175.800 -0.081 0.000 1.334 152 F CA -0.829 56.989 58.000 -0.303 0.000 1.179 152 F CB 0.643 39.155 39.000 -0.813 0.000 1.471 152 F HN 0.297 nan 8.300 nan 0.000 0.576 153 D N 2.059 122.528 120.400 0.115 0.000 2.449 153 D HA -0.032 4.607 4.640 -0.002 0.000 0.236 153 D C 0.524 176.865 176.300 0.068 0.000 1.149 153 D CA 0.704 54.716 54.000 0.020 0.000 0.878 153 D CB 0.562 41.279 40.800 -0.139 0.000 1.198 153 D HN 0.490 nan 8.370 nan 0.000 0.446 154 E N 0.674 120.815 120.200 -0.099 0.000 2.197 154 E HA -0.262 4.087 4.350 -0.002 0.000 0.184 154 E C -0.747 175.856 176.600 0.005 0.000 1.439 154 E CA 0.731 57.084 56.400 -0.077 0.000 0.688 154 E CB -1.026 28.559 29.700 -0.192 0.000 1.090 154 E HN 0.422 nan 8.360 nan 0.000 0.341 155 H N -0.494 118.578 119.070 0.004 0.000 2.622 155 H HA 0.627 5.182 4.556 -0.002 0.000 0.363 155 H C -0.979 174.406 175.328 0.096 0.000 1.151 155 H CA -0.530 55.544 56.048 0.043 0.000 1.184 155 H CB 1.151 30.944 29.762 0.051 0.000 1.643 155 H HN 0.199 nan 8.280 nan 0.000 0.531 156 F N 2.551 122.520 119.950 0.031 0.000 2.529 156 F HA 0.553 5.079 4.527 -0.002 0.000 0.320 156 F C -1.110 174.697 175.800 0.011 0.000 1.118 156 F CA -0.680 57.322 58.000 0.004 0.000 0.915 156 F CB 1.062 40.040 39.000 -0.037 0.000 1.161 156 F HN 0.276 nan 8.300 nan 0.000 0.445 157 V N 6.234 125.935 119.914 -0.356 0.000 2.966 157 V HA 0.363 4.482 4.120 -0.002 0.000 0.317 157 V C 0.059 176.083 176.094 -0.116 0.000 1.070 157 V CA -0.596 61.596 62.300 -0.180 0.000 1.008 157 V CB 1.697 33.400 31.823 -0.199 0.000 1.070 157 V HN 0.881 nan 8.190 nan 0.000 0.457 158 L N -0.095 121.144 121.223 0.025 0.000 2.653 158 L HA 0.581 4.920 4.340 -0.002 0.000 0.230 158 L C 0.137 177.051 176.870 0.074 0.000 1.055 158 L CA 1.169 56.077 54.840 0.114 0.000 0.880 158 L CB 0.540 42.679 42.059 0.134 0.000 1.195 158 L HN 0.837 nan 8.230 nan 0.000 0.492 159 D N -0.917 119.502 120.400 0.031 0.000 2.728 159 D HA 0.317 4.956 4.640 -0.002 0.000 0.249 159 D C -1.283 175.017 176.300 -0.001 0.000 1.225 159 D CA -0.319 53.714 54.000 0.054 0.000 0.748 159 D CB 1.989 42.870 40.800 0.136 0.000 1.326 159 D HN 0.069 nan 8.370 nan 0.000 0.426 160 I N -1.160 119.394 120.570 -0.026 0.000 2.577 160 I HA 0.551 4.720 4.170 -0.002 0.000 0.305 160 I C -0.487 175.547 176.117 -0.139 0.000 0.986 160 I CA -0.867 60.381 61.300 -0.086 0.000 1.189 160 I CB 1.450 39.386 38.000 -0.107 0.000 1.355 160 I HN 0.163 nan 8.210 nan 0.000 0.476 161 L N 5.387 126.541 121.223 -0.114 0.000 2.257 161 L HA 0.535 4.874 4.340 -0.002 0.000 0.290 161 L C -0.468 176.317 176.870 -0.142 0.000 1.044 161 L CA -0.698 54.072 54.840 -0.117 0.000 0.810 161 L CB 1.411 43.439 42.059 -0.052 0.000 1.193 161 L HN 0.431 nan 8.230 nan 0.000 0.425 162 V N 2.195 121.985 119.914 -0.207 0.000 2.628 162 V HA 0.530 4.649 4.120 -0.002 0.000 0.306 162 V C -0.868 175.181 176.094 -0.075 0.000 1.045 162 V CA -0.442 61.762 62.300 -0.160 0.000 0.905 162 V CB 2.298 33.968 31.823 -0.256 0.000 0.997 162 V HN 0.684 nan 8.190 nan 0.000 0.436 163 D N 2.726 123.114 120.400 -0.020 0.000 2.764 163 D HA 0.300 4.939 4.640 -0.002 0.000 0.227 163 D C -0.361 175.954 176.300 0.024 0.000 1.347 163 D CA -0.218 53.783 54.000 0.002 0.000 0.953 163 D CB 1.415 42.216 40.800 0.002 0.000 1.476 163 D HN 0.619 nan 8.370 nan 0.000 0.585 164 D N 3.204 123.615 120.400 0.018 0.000 2.870 164 D HA -0.137 4.502 4.640 -0.002 0.000 0.228 164 D C 0.963 177.286 176.300 0.037 0.000 1.147 164 D CA 2.465 56.479 54.000 0.023 0.000 0.757 164 D CB -1.098 39.712 40.800 0.017 0.000 1.091 164 D HN 0.998 nan 8.370 nan 0.000 0.429 165 G N -0.258 108.556 108.800 0.023 0.000 2.153 165 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.252 165 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.252 165 G C 0.008 174.915 174.900 0.013 0.000 0.994 165 G CA 0.515 45.617 45.100 0.005 0.000 0.698 165 G HN 0.778 nan 8.290 nan 0.000 0.521 166 H N -0.462 118.574 119.070 -0.057 0.000 2.609 166 H HA 0.536 5.092 4.556 -0.001 0.000 0.344 166 H C 0.224 175.513 175.328 -0.065 0.000 1.040 166 H CA -0.033 55.981 56.048 -0.057 0.000 1.216 166 H CB 1.861 31.600 29.762 -0.038 0.000 1.529 166 H HN 0.318 nan 8.280 nan 0.000 0.519 167 V N 6.092 125.959 119.914 -0.078 0.000 3.139 167 V HA 0.244 4.363 4.120 -0.002 0.000 0.307 167 V C -0.179 175.965 176.094 0.083 0.000 1.095 167 V CA 0.187 62.465 62.300 -0.036 0.000 1.160 167 V CB 0.443 32.209 31.823 -0.095 0.000 1.003 167 V HN 0.989 nan 8.190 nan 0.000 0.489 168 R N 4.004 124.518 120.500 0.023 0.000 3.021 168 R HA 0.534 4.873 4.340 -0.002 0.000 0.206 168 R C -0.094 176.206 176.300 -0.001 0.000 1.593 168 R CA -0.137 55.984 56.100 0.034 0.000 1.243 168 R CB 0.061 30.385 30.300 0.040 0.000 1.573 168 R HN 1.763 nan 8.270 nan 0.000 0.640 169 G N 1.125 109.917 108.800 -0.013 0.000 2.566 169 G HA2 0.154 4.113 3.960 -0.002 0.000 0.599 169 G HA3 0.154 4.113 3.960 -0.002 0.000 0.599 169 G C -1.110 173.757 174.900 -0.054 0.000 1.292 169 G CA -0.420 44.661 45.100 -0.032 0.000 0.922 169 G HN 0.800 nan 8.290 nan 0.000 0.514 170 L N -4.090 117.093 121.223 -0.066 0.000 2.720 170 L HA 0.936 5.275 4.340 -0.002 0.000 0.261 170 L C -0.671 176.158 176.870 -0.068 0.000 1.046 170 L CA -1.277 53.520 54.840 -0.073 0.000 0.886 170 L CB 1.639 43.640 42.059 -0.098 0.000 1.493 170 L HN 1.223 nan 8.230 nan 0.000 0.407 171 V N 0.885 120.770 119.914 -0.049 0.000 2.447 171 V HA 0.946 5.065 4.120 -0.002 0.000 0.292 171 V C 0.062 176.149 176.094 -0.012 0.000 1.021 171 V CA 0.250 62.535 62.300 -0.026 0.000 0.850 171 V CB 0.897 32.723 31.823 0.005 0.000 1.005 171 V HN 1.253 nan 8.190 nan 0.000 0.426 172 A N 5.281 128.098 122.820 -0.006 0.000 2.387 172 A HA 0.988 5.306 4.320 -0.002 0.000 0.303 172 A C -0.718 176.919 177.584 0.088 0.000 1.145 172 A CA -0.786 51.280 52.037 0.048 0.000 0.801 172 A CB 2.069 21.096 19.000 0.044 0.000 1.342 172 A HN 0.832 nan 8.150 nan 0.000 0.440 173 M N 1.416 121.082 119.600 0.111 0.000 2.227 173 M HA 0.339 4.818 4.480 -0.002 0.000 0.335 173 M C -0.643 175.599 176.300 -0.096 0.000 1.053 173 M CA -0.537 54.779 55.300 0.026 0.000 0.973 173 M CB 0.876 33.482 32.600 0.011 0.000 1.623 173 M HN 0.821 nan 8.290 nan 0.000 0.434 174 N N 3.870 122.465 118.700 -0.176 0.000 2.447 174 N HA 0.071 4.810 4.740 -0.002 0.000 0.263 174 N C 0.706 176.058 175.510 -0.264 0.000 1.226 174 N CA 0.420 53.249 53.050 -0.369 0.000 0.906 174 N CB 0.655 39.010 38.487 -0.221 0.000 1.060 174 N HN 0.745 nan 8.380 nan 0.000 0.468 175 M N 2.045 121.458 119.600 -0.312 0.000 2.319 175 M HA -0.099 4.380 4.480 -0.002 0.000 0.265 175 M C 1.473 177.633 176.300 -0.233 0.000 1.068 175 M CA 1.155 56.244 55.300 -0.351 0.000 1.118 175 M CB -0.061 32.264 32.600 -0.459 0.000 1.395 175 M HN 0.628 nan 8.290 nan 0.000 0.435 176 M N -0.001 119.562 119.600 -0.062 0.000 2.429 176 M HA 0.010 4.489 4.480 -0.002 0.000 0.265 176 M C 1.888 178.201 176.300 0.023 0.000 1.120 176 M CA 1.427 56.779 55.300 0.086 0.000 1.173 176 M CB 0.126 32.797 32.600 0.117 0.000 1.343 176 M HN -0.038 nan 8.290 nan 0.000 0.464 177 E N -0.523 119.663 120.200 -0.023 0.000 2.076 177 E HA 0.125 4.474 4.350 -0.002 0.000 0.190 177 E C 1.549 178.134 176.600 -0.026 0.000 0.979 177 E CA 1.179 57.571 56.400 -0.015 0.000 0.807 177 E CB -0.270 29.423 29.700 -0.011 0.000 0.761 177 E HN 0.618 nan 8.360 nan 0.000 0.454 178 G N 1.539 110.307 108.800 -0.054 0.000 2.195 178 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.246 178 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.246 178 G C 0.658 175.539 174.900 -0.032 0.000 0.984 178 G CA 0.799 45.867 45.100 -0.054 0.000 0.633 178 G HN 0.446 nan 8.290 nan 0.000 0.525 179 T N 0.808 115.352 114.554 -0.018 0.000 2.845 179 T HA 0.671 5.020 4.350 -0.002 0.000 0.288 179 T C 0.719 175.427 174.700 0.013 0.000 0.980 179 T CA -0.687 61.417 62.100 0.007 0.000 1.071 179 T CB 0.945 69.830 68.868 0.028 0.000 0.941 179 T HN 0.585 nan 8.240 nan 0.000 0.487 180 L N 3.320 124.559 121.223 0.025 0.000 2.456 180 L HA 0.746 5.085 4.340 -0.002 0.000 0.257 180 L C -0.377 176.524 176.870 0.052 0.000 1.162 180 L CA -1.200 53.660 54.840 0.033 0.000 0.808 180 L CB 1.131 43.207 42.059 0.029 0.000 1.136 180 L HN 0.432 nan 8.230 nan 0.000 0.466 181 V N 0.750 120.683 119.914 0.031 0.000 2.733 181 V HA 0.281 4.399 4.120 -0.002 0.000 0.306 181 V C -0.612 175.453 176.094 -0.048 0.000 1.084 181 V CA -0.635 61.663 62.300 -0.004 0.000 0.905 181 V CB 1.745 33.497 31.823 -0.118 0.000 1.010 181 V HN 0.812 nan 8.190 nan 0.000 0.424 182 Q N 3.610 123.417 119.800 0.012 0.000 2.307 182 Q HA 0.635 4.974 4.340 -0.002 0.000 0.262 182 Q C -1.644 174.349 176.000 -0.011 0.000 0.961 182 Q CA -0.699 55.101 55.803 -0.006 0.000 0.882 182 Q CB 1.651 30.410 28.738 0.036 0.000 1.264 182 Q HN 0.679 nan 8.270 nan 0.000 0.446 183 I N 4.383 124.898 120.570 -0.092 0.000 2.312 183 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 183 I C -0.102 175.999 176.117 -0.026 0.000 1.008 183 I CA -0.327 60.921 61.300 -0.086 0.000 1.226 183 I CB 1.011 38.870 38.000 -0.236 0.000 1.371 183 I HN 0.419 nan 8.210 nan 0.000 0.468 184 R N 4.954 125.470 120.500 0.026 0.000 2.349 184 R HA 0.918 5.257 4.340 -0.002 0.000 0.299 184 R C -0.267 176.046 176.300 0.022 0.000 1.027 184 R CA -0.499 55.615 56.100 0.023 0.000 0.958 184 R CB 1.356 31.676 30.300 0.034 0.000 1.047 184 R HN 0.819 nan 8.270 nan 0.000 0.468 185 A N 2.019 124.851 122.820 0.020 0.000 2.351 185 A HA 0.214 4.533 4.320 -0.002 0.000 0.296 185 A C -0.790 176.824 177.584 0.050 0.000 1.028 185 A CA -0.644 51.411 52.037 0.030 0.000 0.575 185 A CB 0.434 19.448 19.000 0.023 0.000 1.461 185 A HN 0.650 nan 8.150 nan 0.000 0.589 186 N N 0.107 118.850 118.700 0.072 0.000 2.177 186 N HA 0.427 5.165 4.740 -0.002 0.000 0.218 186 N C -0.140 175.438 175.510 0.112 0.000 1.182 186 N CA 0.953 54.082 53.050 0.131 0.000 0.882 186 N CB 1.674 40.269 38.487 0.179 0.000 1.052 186 N HN 1.235 nan 8.380 nan 0.000 0.519 187 A N 0.929 123.796 122.820 0.079 0.000 2.599 187 A HA 0.505 4.824 4.320 -0.002 0.000 0.281 187 A C -0.794 176.838 177.584 0.081 0.000 1.137 187 A CA -0.411 51.693 52.037 0.111 0.000 0.767 187 A CB 0.817 19.875 19.000 0.098 0.000 1.266 187 A HN -0.082 nan 8.150 nan 0.000 0.420 188 V N 2.676 122.647 119.914 0.095 0.000 2.398 188 V HA 0.514 4.633 4.120 -0.002 0.000 0.286 188 V C -0.179 175.984 176.094 0.115 0.000 1.026 188 V CA -0.520 61.812 62.300 0.053 0.000 0.868 188 V CB 1.557 33.377 31.823 -0.005 0.000 0.982 188 V HN 0.591 nan 8.190 nan 0.000 0.443 189 V N 5.726 125.679 119.914 0.066 0.000 2.448 189 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 189 V C 0.039 176.151 176.094 0.031 0.000 1.025 189 V CA -0.630 61.720 62.300 0.083 0.000 0.859 189 V CB 1.777 33.615 31.823 0.025 0.000 0.988 189 V HN 0.727 nan 8.190 nan 0.000 0.431 190 M N 3.927 123.548 119.600 0.035 0.000 2.180 190 M HA 0.616 5.094 4.480 -0.002 0.000 0.358 190 M C 0.227 176.535 176.300 0.012 0.000 1.233 190 M CA -0.107 55.192 55.300 -0.002 0.000 1.114 190 M CB 1.147 33.732 32.600 -0.024 0.000 1.594 190 M HN 0.784 nan 8.290 nan 0.000 0.467 191 A N 1.856 124.677 122.820 0.001 0.000 3.368 191 A HA 0.278 4.597 4.320 -0.002 0.000 0.211 191 A C 0.647 178.238 177.584 0.012 0.000 1.004 191 A CA -0.386 51.665 52.037 0.022 0.000 1.059 191 A CB -0.507 18.517 19.000 0.039 0.000 1.298 191 A HN 0.816 nan 8.150 nan 0.000 0.613 192 T N -2.286 112.260 114.554 -0.014 0.000 3.219 192 T HA 0.462 4.811 4.350 -0.002 0.000 0.249 192 T C 1.242 175.945 174.700 0.005 0.000 1.099 192 T CA 1.139 63.224 62.100 -0.026 0.000 0.988 192 T CB -0.381 68.437 68.868 -0.084 0.000 0.999 192 T HN 2.257 nan 8.240 nan 0.000 0.550 193 G N 0.137 108.958 108.800 0.034 0.000 2.693 193 G HA2 0.187 4.146 3.960 -0.002 0.000 0.226 193 G HA3 0.187 4.146 3.960 -0.002 0.000 0.226 193 G C 0.155 175.074 174.900 0.032 0.000 1.354 193 G CA -0.522 44.613 45.100 0.058 0.000 0.873 193 G HN 0.943 nan 8.290 nan 0.000 0.562 194 G N -1.863 106.950 108.800 0.023 0.000 2.525 194 G HA2 0.707 4.666 3.960 -0.002 0.000 0.287 194 G HA3 0.707 4.666 3.960 -0.002 0.000 0.287 194 G C 0.790 175.662 174.900 -0.046 0.000 1.350 194 G CA 0.808 45.890 45.100 -0.030 0.000 1.039 194 G HN 2.072 nan 8.290 nan 0.000 0.513 195 A N -1.162 121.621 122.820 -0.063 0.000 2.589 195 A HA 0.512 4.830 4.320 -0.002 0.000 0.283 195 A C 1.949 179.533 177.584 -0.001 0.000 1.187 195 A CA 0.944 52.970 52.037 -0.019 0.000 0.957 195 A CB 0.048 19.044 19.000 -0.008 0.000 1.175 195 A HN 1.101 nan 8.150 nan 0.000 0.532 196 G N 0.494 109.257 108.800 -0.063 0.000 2.532 196 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.222 196 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.222 196 G C 1.473 176.380 174.900 0.013 0.000 1.102 196 G CA 0.671 45.724 45.100 -0.078 0.000 0.742 196 G HN 0.412 nan 8.290 nan 0.000 0.577 197 R N 0.196 120.703 120.500 0.011 0.000 2.285 197 R HA -0.044 4.295 4.340 -0.002 0.000 0.213 197 R C 2.667 179.010 176.300 0.071 0.000 1.068 197 R CA 1.194 57.315 56.100 0.034 0.000 1.004 197 R CB -0.574 29.739 30.300 0.021 0.000 0.873 197 R HN 0.561 nan 8.270 nan 0.000 0.467 198 V N -2.716 117.265 119.914 0.112 0.000 3.041 198 V HA -0.006 4.113 4.120 -0.002 0.000 0.260 198 V C 0.460 176.573 176.094 0.033 0.000 1.105 198 V CA 0.545 62.885 62.300 0.068 0.000 1.125 198 V CB -0.671 31.179 31.823 0.044 0.000 0.730 198 V HN -0.088 nan 8.190 nan 0.000 0.479 199 Y N 1.055 121.332 120.300 -0.038 0.000 2.323 199 Y HA 0.514 5.063 4.550 -0.002 0.000 0.331 199 Y C 1.684 177.564 175.900 -0.033 0.000 1.092 199 Y CA -0.921 57.159 58.100 -0.034 0.000 1.150 199 Y CB 1.203 39.639 38.460 -0.041 0.000 1.200 199 Y HN -0.023 nan 8.280 nan 0.000 0.472 200 R N 2.595 123.120 120.500 0.041 0.000 2.094 200 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 200 R C -0.404 175.938 176.300 0.070 0.000 1.137 200 R CA 1.516 57.586 56.100 -0.051 0.000 0.943 200 R CB -0.334 29.821 30.300 -0.243 0.000 0.850 200 R HN 0.739 nan 8.270 nan 0.000 0.433 201 Y N 1.944 122.286 120.300 0.070 0.000 2.594 201 Y HA 0.118 4.667 4.550 -0.002 0.000 0.342 201 Y C -0.376 175.524 175.900 -0.000 0.000 1.010 201 Y CA -1.127 56.998 58.100 0.042 0.000 1.270 201 Y CB 0.433 38.929 38.460 0.061 0.000 1.125 201 Y HN 0.386 nan 8.280 nan 0.000 0.513 202 N N -0.665 118.130 118.700 0.160 0.000 2.284 202 N HA 0.192 4.931 4.740 -0.002 0.000 0.289 202 N C -0.089 175.439 175.510 0.030 0.000 1.179 202 N CA -0.899 52.172 53.050 0.035 0.000 0.774 202 N CB 1.424 39.913 38.487 0.004 0.000 1.548 202 N HN 0.218 nan 8.380 nan 0.000 0.473 203 T N -2.551 112.015 114.554 0.020 0.000 3.223 203 T HA 0.298 4.647 4.350 -0.002 0.000 0.259 203 T C -0.331 174.379 174.700 0.017 0.000 1.015 203 T CA -0.369 61.764 62.100 0.054 0.000 0.908 203 T CB -1.332 67.627 68.868 0.151 0.000 1.054 203 T HN 0.564 nan 8.240 nan 0.000 0.567 204 N N -0.007 118.634 118.700 -0.098 0.000 2.478 204 N HA 0.586 5.325 4.740 -0.002 0.000 0.275 204 N C 0.138 175.552 175.510 -0.160 0.000 1.221 204 N CA -1.243 51.619 53.050 -0.313 0.000 0.979 204 N CB 0.874 39.142 38.487 -0.365 0.000 1.202 204 N HN 0.330 nan 8.380 nan 0.000 0.564 205 G N -1.376 107.286 108.800 -0.230 0.000 2.425 205 G HA2 0.322 4.281 3.960 -0.002 0.000 0.302 205 G HA3 0.322 4.281 3.960 -0.002 0.000 0.302 205 G C 0.944 175.838 174.900 -0.009 0.000 1.159 205 G CA -0.657 44.441 45.100 -0.002 0.000 0.865 205 G HN 0.601 nan 8.290 nan 0.000 0.515 206 G N 0.380 109.191 108.800 0.019 0.000 2.516 206 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.221 206 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.221 206 G C 1.318 176.222 174.900 0.006 0.000 1.107 206 G CA 1.229 46.321 45.100 -0.013 0.000 0.747 206 G HN 0.791 nan 8.290 nan 0.000 0.567 207 I N -1.384 119.212 120.570 0.044 0.000 3.812 207 I HA 0.261 4.430 4.170 -0.002 0.000 0.320 207 I C 0.312 176.459 176.117 0.049 0.000 1.276 207 I CA -0.176 61.168 61.300 0.073 0.000 1.164 207 I CB 0.609 38.667 38.000 0.097 0.000 1.009 207 I HN -0.174 nan 8.210 nan 0.000 0.431 208 V N 1.708 121.624 119.914 0.002 0.000 2.525 208 V HA 0.115 4.234 4.120 -0.002 0.000 0.326 208 V C 1.131 177.227 176.094 0.003 0.000 1.477 208 V CA 0.438 62.721 62.300 -0.029 0.000 1.579 208 V CB -0.586 31.163 31.823 -0.123 0.000 1.489 208 V HN 0.391 nan 8.190 nan 0.000 0.541 209 T N 0.703 115.284 114.554 0.045 0.000 3.081 209 T HA 0.185 4.534 4.350 -0.002 0.000 0.250 209 T C 1.704 176.439 174.700 0.060 0.000 1.100 209 T CA 0.793 62.938 62.100 0.076 0.000 1.038 209 T CB 0.241 69.200 68.868 0.152 0.000 0.962 209 T HN 0.833 nan 8.240 nan 0.000 0.516 210 G N 2.341 111.149 108.800 0.013 0.000 2.160 210 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.251 210 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.251 210 G C 0.687 175.544 174.900 -0.072 0.000 1.008 210 G CA 0.534 45.619 45.100 -0.026 0.000 0.724 210 G HN 0.462 nan 8.290 nan 0.000 0.514 211 D N 0.451 120.794 120.400 -0.095 0.000 2.133 211 D HA -0.095 4.543 4.640 -0.002 0.000 0.195 211 D C 2.489 178.511 176.300 -0.463 0.000 0.997 211 D CA 2.275 56.074 54.000 -0.334 0.000 0.840 211 D CB -0.851 39.803 40.800 -0.243 0.000 0.947 211 D HN 0.546 nan 8.370 nan 0.000 0.452 212 G N 0.425 109.063 108.800 -0.269 0.000 2.446 212 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.217 212 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.217 212 G C 1.850 176.633 174.900 -0.194 0.000 1.168 212 G CA 0.961 45.932 45.100 -0.215 0.000 0.771 212 G HN 0.297 nan 8.290 nan 0.000 0.551 213 M N 0.697 120.200 119.600 -0.161 0.000 2.213 213 M HA -0.006 4.473 4.480 -0.002 0.000 0.263 213 M C 2.711 178.928 176.300 -0.138 0.000 1.062 213 M CA 1.297 56.521 55.300 -0.127 0.000 1.105 213 M CB -0.249 32.294 32.600 -0.095 0.000 1.385 213 M HN 0.303 nan 8.290 nan 0.000 0.417 214 G N -0.622 108.050 108.800 -0.212 0.000 2.744 214 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.211 214 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.211 214 G C 1.374 176.166 174.900 -0.180 0.000 1.143 214 G CA 0.178 45.184 45.100 -0.157 0.000 0.788 214 G HN 0.383 nan 8.290 nan 0.000 0.534 215 M N -0.135 119.317 119.600 -0.247 0.000 2.571 215 M HA 0.287 4.766 4.480 -0.002 0.000 0.259 215 M C 2.616 178.911 176.300 -0.008 0.000 1.205 215 M CA 0.562 55.797 55.300 -0.108 0.000 1.138 215 M CB 0.627 33.146 32.600 -0.136 0.000 1.329 215 M HN 0.183 nan 8.290 nan 0.000 0.503 216 A N 0.121 122.905 122.820 -0.061 0.000 2.123 216 A HA 0.032 4.351 4.320 -0.002 0.000 0.214 216 A C 1.905 179.462 177.584 -0.044 0.000 1.152 216 A CA 0.818 52.834 52.037 -0.036 0.000 0.728 216 A CB -0.251 18.702 19.000 -0.078 0.000 0.814 216 A HN 0.375 nan 8.150 nan 0.000 0.464 217 L N -0.744 120.442 121.223 -0.061 0.000 2.249 217 L HA 0.113 4.452 4.340 -0.002 0.000 0.207 217 L C 2.136 178.971 176.870 -0.058 0.000 1.090 217 L CA 1.767 56.572 54.840 -0.060 0.000 0.802 217 L CB -0.185 41.844 42.059 -0.051 0.000 0.947 217 L HN 0.227 nan 8.230 nan 0.000 0.453 218 S N -1.254 114.391 115.700 -0.092 0.000 2.561 218 S HA 0.029 4.498 4.470 -0.002 0.000 0.225 218 S C 0.461 174.829 174.600 -0.386 0.000 0.977 218 S CA 0.348 58.425 58.200 -0.206 0.000 0.926 218 S CB -0.384 62.671 63.200 -0.241 0.000 0.769 218 S HN 0.412 nan 8.310 nan 0.000 0.533 219 H N 0.148 119.206 119.070 -0.021 0.000 2.471 219 H HA 0.319 4.875 4.556 -0.001 0.000 0.234 219 H C 1.295 176.607 175.328 -0.027 0.000 1.388 219 H CA 0.033 56.067 56.048 -0.022 0.000 1.198 219 H CB 0.057 29.798 29.762 -0.035 0.000 1.714 219 H HN 0.370 nan 8.280 nan 0.000 0.536 220 G N 1.131 109.969 108.800 0.064 0.000 2.219 220 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.271 220 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.271 220 G C 0.423 175.315 174.900 -0.013 0.000 0.991 220 G CA 0.823 45.962 45.100 0.065 0.000 0.685 220 G HN 0.328 nan 8.290 nan 0.000 0.531 221 V N 2.739 122.614 119.914 -0.065 0.000 2.439 221 V HA 0.488 4.607 4.120 -0.002 0.000 0.282 221 V C -1.248 174.686 176.094 -0.266 0.000 1.039 221 V CA -1.545 60.655 62.300 -0.167 0.000 0.913 221 V CB 1.765 33.515 31.823 -0.122 0.000 0.983 221 V HN 0.210 nan 8.190 nan 0.000 0.460 222 P HA 0.292 nan 4.420 nan 0.000 0.278 222 P C -0.992 176.123 177.300 -0.309 0.000 1.238 222 P CA -0.350 62.425 63.100 -0.541 0.000 0.794 222 P CB 1.275 32.389 31.700 -0.977 0.000 0.955 223 L N 3.309 124.392 121.223 -0.233 0.000 2.264 223 L HA 0.415 4.754 4.340 -0.002 0.000 0.287 223 L C 1.157 177.943 176.870 -0.141 0.000 1.039 223 L CA -0.599 54.148 54.840 -0.155 0.000 0.829 223 L CB 0.676 42.667 42.059 -0.113 0.000 1.211 223 L HN 0.366 nan 8.230 nan 0.000 0.427 224 R N 3.587 124.010 120.500 -0.127 0.000 2.308 224 R HA 0.150 4.489 4.340 -0.002 0.000 0.305 224 R C -0.374 175.901 176.300 -0.041 0.000 1.053 224 R CA -0.239 55.807 56.100 -0.089 0.000 0.957 224 R CB 0.562 30.800 30.300 -0.104 0.000 1.022 224 R HN 0.598 nan 8.270 nan 0.000 0.461 225 D N 3.836 124.224 120.400 -0.020 0.000 2.870 225 D HA -0.163 4.476 4.640 -0.002 0.000 0.228 225 D C 0.092 176.304 176.300 -0.146 0.000 1.147 225 D CA 0.765 54.745 54.000 -0.033 0.000 0.757 225 D CB -0.473 40.447 40.800 0.201 0.000 1.091 225 D HN 0.582 nan 8.370 nan 0.000 0.429 226 M N 0.044 119.556 119.600 -0.147 0.000 2.804 226 M HA -0.049 4.430 4.480 -0.002 0.000 0.208 226 M C 1.667 177.854 176.300 -0.189 0.000 1.109 226 M CA 0.916 56.136 55.300 -0.132 0.000 1.029 226 M CB -0.995 31.551 32.600 -0.090 0.000 1.806 226 M HN 0.367 nan 8.290 nan 0.000 0.491 227 E N -0.656 119.306 120.200 -0.398 0.000 2.514 227 E HA 0.061 4.410 4.350 -0.002 0.000 0.215 227 E C -0.336 176.036 176.600 -0.380 0.000 0.946 227 E CA -0.123 55.991 56.400 -0.476 0.000 1.038 227 E CB 0.184 29.450 29.700 -0.723 0.000 1.069 227 E HN 0.390 nan 8.360 nan 0.000 0.503 228 F N 2.180 122.162 119.950 0.052 0.000 2.309 228 F HA 0.338 4.863 4.527 -0.002 0.000 0.366 228 F C -0.432 175.389 175.800 0.035 0.000 1.104 228 F CA -1.144 56.901 58.000 0.074 0.000 1.179 228 F CB 1.476 40.523 39.000 0.078 0.000 1.437 228 F HN -0.214 nan 8.300 nan 0.000 0.528 229 V N 3.546 123.587 119.914 0.210 0.000 2.318 229 V HA 0.140 4.258 4.120 -0.002 0.000 0.271 229 V C 0.084 176.269 176.094 0.152 0.000 1.030 229 V CA -0.666 61.670 62.300 0.060 0.000 0.844 229 V CB 1.114 32.884 31.823 -0.089 0.000 1.015 229 V HN 0.669 nan 8.190 nan 0.000 0.460 230 Q N 4.013 123.906 119.800 0.153 0.000 2.296 230 Q HA 0.242 4.581 4.340 -0.002 0.000 0.263 230 Q C -0.878 175.248 176.000 0.210 0.000 1.026 230 Q CA -0.301 55.623 55.803 0.202 0.000 0.912 230 Q CB 0.454 29.307 28.738 0.192 0.000 1.198 230 Q HN 0.666 nan 8.270 nan 0.000 0.407 231 Y N 1.567 121.891 120.300 0.039 0.000 2.220 231 Y HA 0.040 4.589 4.550 -0.002 0.000 0.347 231 Y C 0.444 176.335 175.900 -0.016 0.000 1.311 231 Y CA 0.037 58.164 58.100 0.044 0.000 1.593 231 Y CB 0.567 39.050 38.460 0.038 0.000 1.419 231 Y HN 0.557 nan 8.280 nan 0.000 0.614 232 H N 2.935 122.054 119.070 0.081 0.000 2.638 232 H HA 0.246 4.800 4.556 -0.002 0.000 0.303 232 H C -2.091 173.263 175.328 0.043 0.000 1.034 232 H CA -2.468 53.531 56.048 -0.082 0.000 1.225 232 H CB 1.612 31.256 29.762 -0.196 0.000 1.394 232 H HN 0.312 nan 8.280 nan 0.000 0.477 233 P HA -0.146 nan 4.420 nan 0.000 0.221 233 P C -0.598 176.784 177.300 0.137 0.000 1.140 233 P CA 1.089 64.216 63.100 0.045 0.000 0.797 233 P CB 0.310 31.983 31.700 -0.044 0.000 0.756 234 A N -0.671 122.340 122.820 0.318 0.000 2.381 234 A HA 0.689 5.008 4.320 -0.002 0.000 0.299 234 A C -0.125 177.555 177.584 0.160 0.000 1.049 234 A CA -0.142 52.041 52.037 0.242 0.000 0.715 234 A CB 1.615 20.750 19.000 0.226 0.000 1.222 234 A HN 0.085 nan 8.150 nan 0.000 0.428 235 G N -0.494 108.338 108.800 0.052 0.000 2.733 235 G HA2 0.751 4.710 3.960 -0.002 0.000 0.297 235 G HA3 0.751 4.710 3.960 -0.002 0.000 0.297 235 G C -0.549 174.311 174.900 -0.066 0.000 1.422 235 G CA 0.156 45.241 45.100 -0.024 0.000 0.942 235 G HN 1.872 nan 8.290 nan 0.000 0.510 236 L N -0.058 121.103 121.223 -0.102 0.000 2.468 236 L HA 0.995 5.334 4.340 -0.002 0.000 0.254 236 L C -1.599 175.145 176.870 -0.209 0.000 1.171 236 L CA -1.013 53.758 54.840 -0.114 0.000 0.809 236 L CB -0.033 41.974 42.059 -0.087 0.000 1.155 236 L HN 0.911 nan 8.230 nan 0.000 0.473 237 P HA 0.534 nan 4.420 nan 0.000 0.287 237 P C 0.949 178.114 177.300 -0.224 0.000 1.281 237 P CA 0.773 63.721 63.100 -0.254 0.000 0.781 237 P CB 0.672 32.312 31.700 -0.101 0.000 0.903 238 G N 1.417 109.987 108.800 -0.385 0.000 3.909 238 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.218 238 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.218 238 G C 1.739 176.721 174.900 0.136 0.000 1.404 238 G CA 1.320 46.498 45.100 0.130 0.000 0.905 238 G HN 1.003 nan 8.290 nan 0.000 0.589 239 S N -0.480 115.226 115.700 0.010 0.000 2.289 239 S HA 0.556 5.025 4.470 -0.002 0.000 0.193 239 S C 2.330 176.930 174.600 -0.000 0.000 1.002 239 S CA 2.322 60.541 58.200 0.032 0.000 0.951 239 S CB 0.021 63.232 63.200 0.017 0.000 0.920 239 S HN 2.577 nan 8.310 nan 0.000 0.502 240 G N -0.901 107.875 108.800 -0.040 0.000 2.500 240 G HA2 0.452 4.411 3.960 -0.002 0.000 0.227 240 G HA3 0.452 4.411 3.960 -0.002 0.000 0.227 240 G C 0.019 174.897 174.900 -0.035 0.000 1.157 240 G CA -0.095 44.978 45.100 -0.045 0.000 0.945 240 G HN 1.446 nan 8.290 nan 0.000 0.518 241 I N 0.111 120.654 120.570 -0.046 0.000 2.662 241 I HA 0.751 4.920 4.170 -0.002 0.000 0.285 241 I C 1.063 177.123 176.117 -0.095 0.000 1.161 241 I CA 0.400 61.672 61.300 -0.048 0.000 1.415 241 I CB -0.394 37.580 38.000 -0.042 0.000 1.385 241 I HN 1.525 nan 8.210 nan 0.000 0.552 242 L N 4.649 125.805 121.223 -0.112 0.000 2.344 242 L HA 1.028 5.367 4.340 -0.002 0.000 0.272 242 L C 0.474 177.192 176.870 -0.253 0.000 1.035 242 L CA -0.484 54.189 54.840 -0.279 0.000 0.807 242 L CB 0.860 42.765 42.059 -0.257 0.000 1.237 242 L HN 2.122 nan 8.230 nan 0.000 0.442 243 M N 1.626 120.984 119.600 -0.402 0.000 2.205 243 M HA 0.809 5.287 4.480 -0.002 0.000 0.344 243 M C 0.711 177.063 176.300 0.087 0.000 1.085 243 M CA -0.349 54.893 55.300 -0.096 0.000 1.001 243 M CB -0.248 32.356 32.600 0.006 0.000 1.626 243 M HN 2.200 nan 8.290 nan 0.000 0.442 244 T N 1.365 115.971 114.554 0.086 0.000 2.934 244 T HA 0.477 4.826 4.350 -0.002 0.000 0.306 244 T C 1.174 176.006 174.700 0.220 0.000 1.042 244 T CA 0.451 62.622 62.100 0.118 0.000 1.145 244 T CB -0.231 68.678 68.868 0.070 0.000 0.982 244 T HN 1.583 nan 8.240 nan 0.000 0.544 245 E N 2.095 122.496 120.200 0.336 0.000 2.396 245 E HA 0.032 4.381 4.350 -0.002 0.000 0.200 245 E C 2.451 179.268 176.600 0.362 0.000 1.023 245 E CA 1.476 58.131 56.400 0.425 0.000 0.857 245 E CB -1.154 28.944 29.700 0.663 0.000 0.775 245 E HN 0.980 nan 8.360 nan 0.000 0.525 246 G N 0.390 109.440 108.800 0.417 0.000 2.469 246 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.219 246 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.219 246 G C 1.632 176.576 174.900 0.073 0.000 1.150 246 G CA 1.467 46.702 45.100 0.225 0.000 0.763 246 G HN 1.090 nan 8.290 nan 0.000 0.561 288 D N 0.637 121.031 120.400 -0.010 0.000 2.149 288 D HA 0.110 4.749 4.640 -0.002 0.000 0.201 288 D C 2.188 178.471 176.300 -0.028 0.000 0.972 288 D CA 2.754 56.745 54.000 -0.016 0.000 0.835 288 D CB -0.386 40.410 40.800 -0.007 0.000 0.966 288 D HN 0.909 nan 8.370 nan 0.000 0.476 289 K N -0.349 120.038 120.400 -0.021 0.000 2.361 289 K HA 0.616 4.935 4.320 -0.002 0.000 0.196 289 K C 2.480 179.066 176.600 -0.023 0.000 1.039 289 K CA 1.096 57.370 56.287 -0.021 0.000 1.001 289 K CB -0.996 31.496 32.500 -0.013 0.000 0.795 289 K HN 0.881 nan 8.250 nan 0.000 0.495 290 V N 0.076 119.976 119.914 -0.023 0.000 2.488 290 V HA 0.139 4.258 4.120 -0.002 0.000 0.246 290 V C 2.597 178.675 176.094 -0.027 0.000 1.046 290 V CA 2.621 64.908 62.300 -0.022 0.000 1.053 290 V CB -0.771 31.039 31.823 -0.021 0.000 0.679 290 V HN 0.555 nan 8.190 nan 0.000 0.458 291 S N -0.645 115.030 115.700 -0.041 0.000 2.548 291 S HA 0.277 4.746 4.470 -0.002 0.000 0.215 291 S C 1.979 176.537 174.600 -0.069 0.000 0.976 291 S CA 1.313 59.475 58.200 -0.063 0.000 0.908 291 S CB -0.168 62.967 63.200 -0.109 0.000 0.781 291 S HN 0.911 nan 8.310 nan 0.000 0.519 292 Q N 0.052 119.820 119.800 -0.053 0.000 2.269 292 Q HA 0.584 4.923 4.340 -0.002 0.000 0.201 292 Q C 2.240 178.220 176.000 -0.033 0.000 0.946 292 Q CA 1.223 56.998 55.803 -0.047 0.000 0.877 292 Q CB -0.966 27.749 28.738 -0.039 0.000 0.963 292 Q HN 0.898 nan 8.270 nan 0.000 0.472 293 A N -0.889 121.915 122.820 -0.027 0.000 2.167 293 A HA 0.364 4.683 4.320 -0.002 0.000 0.214 293 A C 2.196 179.770 177.584 -0.017 0.000 1.151 293 A CA 1.377 53.403 52.037 -0.019 0.000 0.735 293 A CB -0.820 18.172 19.000 -0.015 0.000 0.802 293 A HN 1.139 nan 8.150 nan 0.000 0.467 294 F N -2.879 117.058 119.950 -0.022 0.000 2.416 294 F HA 0.241 4.767 4.527 -0.002 0.000 0.296 294 F C 2.560 178.349 175.800 -0.017 0.000 1.099 294 F CA 0.996 58.986 58.000 -0.017 0.000 1.427 294 F CB -1.365 37.623 39.000 -0.020 0.000 1.079 294 F HN 0.634 nan 8.300 nan 0.000 0.536 295 W N -0.245 121.040 121.300 -0.025 0.000 2.576 295 W HA 0.203 4.862 4.660 -0.002 0.000 0.270 295 W C 2.377 178.886 176.519 -0.016 0.000 1.255 295 W CA 1.929 59.261 57.345 -0.022 0.000 1.314 295 W CB -1.900 27.540 29.460 -0.033 0.000 1.101 295 W HN 0.963 nan 8.180 nan 0.000 0.595 296 H N -0.675 118.386 119.070 -0.016 0.000 2.372 296 H HA 0.165 4.720 4.556 -0.002 0.000 0.301 296 H C 2.090 177.413 175.328 -0.008 0.000 1.065 296 H CA 3.413 59.454 56.048 -0.012 0.000 1.364 296 H CB -1.064 28.691 29.762 -0.012 0.000 1.406 296 H HN 0.583 nan 8.280 nan 0.000 0.521 297 E N -0.697 119.498 120.200 -0.008 0.000 2.038 297 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 297 E C 2.606 179.204 176.600 -0.003 0.000 1.000 297 E CA 2.413 58.811 56.400 -0.005 0.000 0.803 297 E CB -1.682 28.016 29.700 -0.004 0.000 0.750 297 E HN 1.200 nan 8.360 nan 0.000 0.448 298 W N 0.703 122.001 121.300 -0.003 0.000 2.476 298 W HA 0.242 4.901 4.660 -0.002 0.000 0.281 298 W C 3.049 179.568 176.519 -0.001 0.000 1.230 298 W CA 2.829 60.175 57.345 0.000 0.000 1.287 298 W CB -0.962 28.500 29.460 0.002 0.000 1.108 298 W HN 0.771 nan 8.180 nan 0.000 0.567 299 R N 0.825 121.323 120.500 -0.004 0.000 2.127 299 R HA 0.044 4.383 4.340 -0.002 0.000 0.238 299 R C 1.862 178.160 176.300 -0.003 0.000 1.134 299 R CA 2.738 58.835 56.100 -0.005 0.000 0.975 299 R CB -1.686 28.609 30.300 -0.008 0.000 0.865 299 R HN 0.909 nan 8.270 nan 0.000 0.447 300 K N -0.335 120.064 120.400 -0.003 0.000 2.699 300 K HA 0.498 4.816 4.320 -0.002 0.000 0.210 300 K C 1.386 177.986 176.600 -0.000 0.000 1.076 300 K CA 0.536 56.822 56.287 -0.002 0.000 1.109 300 K CB -0.919 31.580 32.500 -0.002 0.000 0.862 300 K HN 1.519 nan 8.250 nan 0.000 0.470 301 G N -1.347 107.453 108.800 0.001 0.000 2.233 301 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.270 301 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.270 301 G C 1.008 175.909 174.900 0.002 0.000 1.011 301 G CA 1.396 46.497 45.100 0.002 0.000 0.762 301 G HN 1.162 nan 8.290 nan 0.000 0.511 302 N N -0.981 117.720 118.700 0.001 0.000 2.368 302 N HA 0.490 5.229 4.740 -0.002 0.000 0.176 302 N C 1.490 177.001 175.510 0.002 0.000 1.021 302 N CA 1.911 54.962 53.050 0.001 0.000 0.888 302 N CB -0.458 38.029 38.487 -0.001 0.000 0.995 302 N HN 1.508 nan 8.380 nan 0.000 0.437 303 T N 0.190 114.745 114.554 0.003 0.000 2.851 303 T HA 0.609 4.958 4.350 -0.002 0.000 0.298 303 T C 0.782 175.485 174.700 0.006 0.000 0.977 303 T CA 0.167 62.270 62.100 0.004 0.000 1.126 303 T CB -0.826 68.046 68.868 0.006 0.000 0.916 303 T HN 1.037 nan 8.240 nan 0.000 0.529 304 I N 1.276 121.850 120.570 0.007 0.000 2.836 304 I HA 0.683 4.852 4.170 -0.002 0.000 0.285 304 I C 1.104 177.227 176.117 0.010 0.000 1.174 304 I CA -0.474 60.830 61.300 0.007 0.000 1.405 304 I CB -0.682 37.322 38.000 0.006 0.000 1.385 304 I HN 1.257 nan 8.210 nan 0.000 0.594 323 K N -2.537 117.866 120.400 0.004 0.000 3.193 323 K HA 0.085 4.404 4.320 -0.002 0.000 0.294 323 K C 0.917 177.522 176.600 0.007 0.000 1.185 323 K CA 2.867 59.157 56.287 0.005 0.000 0.866 323 K CB -2.999 29.503 32.500 0.003 0.000 1.227 323 K HN 2.427 nan 8.250 nan 0.000 0.467 324 L N -2.057 119.171 121.223 0.008 0.000 3.096 324 L HA 0.745 5.084 4.340 -0.002 0.000 0.272 324 L C 0.965 177.841 176.870 0.011 0.000 1.311 324 L CA 1.129 55.975 54.840 0.010 0.000 0.943 324 L CB -0.921 41.144 42.059 0.009 0.000 1.348 324 L HN 1.664 nan 8.230 nan 0.000 0.562 325 H N -2.340 116.737 119.070 0.013 0.000 2.767 325 H HA 0.810 5.365 4.556 -0.002 0.000 0.235 325 H C 0.038 175.378 175.328 0.020 0.000 1.256 325 H CA 1.490 57.546 56.048 0.014 0.000 0.957 325 H CB -0.003 29.764 29.762 0.009 0.000 2.117 325 H HN 1.248 nan 8.280 nan 0.000 0.602 331 I N -2.343 118.227 120.570 0.001 0.000 4.624 331 I HA 0.420 4.588 4.170 -0.002 0.000 0.327 331 I C 1.917 178.031 176.117 -0.004 0.000 1.295 331 I CA 1.480 62.780 61.300 -0.001 0.000 1.267 331 I CB -0.375 37.639 38.000 0.023 0.000 1.249 331 I HN 1.118 nan 8.210 nan 0.000 0.440 332 C N 0.460 119.759 119.300 -0.002 0.000 2.865 332 C HA 0.566 5.024 4.460 -0.002 0.000 0.280 332 C C 2.625 177.610 174.990 -0.009 0.000 1.255 332 C CA 1.706 60.721 59.018 -0.003 0.000 1.705 332 C CB -0.387 27.353 27.740 0.001 0.000 2.080 332 C HN 0.688 nan 8.230 nan 0.000 0.591 333 E N 0.321 120.514 120.200 -0.013 0.000 2.060 333 E HA 0.259 4.607 4.350 -0.002 0.000 0.189 333 E C 2.265 178.853 176.600 -0.020 0.000 0.974 333 E CA 1.723 58.113 56.400 -0.018 0.000 0.808 333 E CB -1.206 28.480 29.700 -0.024 0.000 0.768 333 E HN 1.279 nan 8.360 nan 0.000 0.453 334 L N 0.837 122.045 121.223 -0.024 0.000 2.017 334 L HA 0.438 4.777 4.340 -0.002 0.000 0.208 334 L C 3.101 179.955 176.870 -0.027 0.000 1.073 334 L CA 2.721 57.545 54.840 -0.027 0.000 0.745 334 L CB -1.695 40.342 42.059 -0.037 0.000 0.894 334 L HN 0.681 nan 8.230 nan 0.000 0.432 335 A N -0.118 122.687 122.820 -0.025 0.000 1.908 335 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 335 A C 2.723 180.297 177.584 -0.016 0.000 1.181 335 A CA 3.214 55.237 52.037 -0.022 0.000 0.627 335 A CB -0.936 18.054 19.000 -0.016 0.000 0.818 335 A HN 0.903 nan 8.150 nan 0.000 0.445 336 K N -0.525 119.867 120.400 -0.013 0.000 2.001 336 K HA 0.176 4.495 4.320 -0.002 0.000 0.208 336 K C 2.467 179.061 176.600 -0.010 0.000 1.048 336 K CA 1.990 58.271 56.287 -0.010 0.000 0.932 336 K CB -1.528 30.968 32.500 -0.008 0.000 0.715 336 K HN 0.944 nan 8.250 nan 0.000 0.437 337 A N -0.229 122.584 122.820 -0.011 0.000 1.908 337 A HA 0.211 4.530 4.320 -0.002 0.000 0.218 337 A C 2.076 179.655 177.584 -0.009 0.000 1.181 337 A CA 1.903 53.935 52.037 -0.009 0.000 0.627 337 A CB -1.098 17.895 19.000 -0.011 0.000 0.818 337 A HN 1.181 nan 8.150 nan 0.000 0.445 350 V N -1.155 118.760 119.914 0.001 0.000 2.914 350 V HA 1.095 5.214 4.120 -0.002 0.000 0.314 350 V C -0.028 176.073 176.094 0.012 0.000 1.084 350 V CA -0.282 62.019 62.300 0.003 0.000 0.963 350 V CB 1.616 33.448 31.823 0.015 0.000 1.025 350 V HN 1.694 nan 8.190 nan 0.000 0.432 351 R N 3.739 124.248 120.500 0.014 0.000 2.536 351 R HA 0.803 5.142 4.340 -0.002 0.000 0.269 351 R C -3.255 173.092 176.300 0.077 0.000 1.113 351 R CA -0.930 55.194 56.100 0.040 0.000 0.948 351 R CB 0.618 30.935 30.300 0.029 0.000 1.237 351 R HN 0.791 nan 8.270 nan 0.000 0.441 352 P HA 0.298 nan 4.420 nan 0.000 0.270 352 P C -0.407 177.085 177.300 0.321 0.000 1.216 352 P CA 0.198 63.471 63.100 0.289 0.000 0.788 352 P CB 0.652 32.557 31.700 0.343 0.000 0.883 353 T N -0.537 114.170 114.554 0.255 0.000 2.894 353 T HA 0.589 4.938 4.350 -0.002 0.000 0.309 353 T C -0.626 173.818 174.700 -0.425 0.000 1.208 353 T CA -0.409 61.678 62.100 -0.022 0.000 1.016 353 T CB 1.511 70.365 68.868 -0.023 0.000 1.192 353 T HN 0.467 nan 8.240 nan 0.000 0.491 354 A N 0.734 123.230 122.820 -0.540 0.000 2.448 354 A HA 0.479 4.798 4.320 -0.002 0.000 0.239 354 A C 0.334 177.773 177.584 -0.241 0.000 1.080 354 A CA 0.727 52.345 52.037 -0.698 0.000 0.779 354 A CB 0.024 18.634 19.000 -0.649 0.000 1.026 354 A HN 1.111 nan 8.150 nan 0.000 0.499 355 H N -1.274 117.613 119.070 -0.305 0.000 1.985 355 H HA 0.341 4.896 4.556 -0.002 0.000 0.159 355 H C -0.727 174.613 175.328 0.020 0.000 1.010 355 H CA 1.004 57.010 56.048 -0.069 0.000 1.075 355 H CB 0.236 30.028 29.762 0.050 0.000 0.963 355 H HN 0.716 nan 8.280 nan 0.000 0.330 356 Y N -0.002 120.257 120.300 -0.069 0.000 2.669 356 Y HA 0.553 5.101 4.550 -0.002 0.000 0.335 356 Y C -1.257 174.593 175.900 -0.083 0.000 1.116 356 Y CA -0.888 57.142 58.100 -0.116 0.000 1.081 356 Y CB 1.818 40.254 38.460 -0.041 0.000 1.297 356 Y HN 0.050 nan 8.280 nan 0.000 0.484 357 T N 4.429 118.231 114.554 -1.255 0.000 2.874 357 T HA 0.169 4.518 4.350 -0.002 0.000 0.321 357 T C 0.821 174.836 174.700 -1.143 0.000 1.075 357 T CA -0.451 61.124 62.100 -0.876 0.000 0.966 357 T CB 0.821 69.390 68.868 -0.497 0.000 1.001 357 T HN 0.763 nan 8.240 nan 0.000 0.476 358 M N 2.706 122.054 119.600 -0.420 0.000 2.106 358 M HA 0.055 4.534 4.480 -0.002 0.000 0.259 358 M C 1.250 177.595 176.300 0.076 0.000 1.068 358 M CA 1.547 56.853 55.300 0.010 0.000 1.100 358 M CB -0.377 32.379 32.600 0.258 0.000 1.351 358 M HN 0.699 nan 8.290 nan 0.000 0.404 359 G N -2.618 106.194 108.800 0.020 0.000 3.013 359 G HA2 0.642 4.601 3.960 -0.002 0.000 0.278 359 G HA3 0.642 4.601 3.960 -0.002 0.000 0.278 359 G C -0.350 174.522 174.900 -0.046 0.000 1.353 359 G CA -0.465 44.659 45.100 0.040 0.000 1.043 359 G HN 0.552 nan 8.290 nan 0.000 0.523 360 G N -1.389 107.385 108.800 -0.044 0.000 2.704 360 G HA2 0.389 4.348 3.960 -0.002 0.000 0.118 360 G HA3 0.389 4.348 3.960 -0.002 0.000 0.118 360 G C -0.709 174.138 174.900 -0.089 0.000 1.197 360 G CA -0.680 44.376 45.100 -0.073 0.000 1.152 360 G HN 0.701 nan 8.290 nan 0.000 0.571 361 I N 1.610 122.125 120.570 -0.092 0.000 2.882 361 I HA 0.268 4.437 4.170 -0.002 0.000 0.286 361 I C 0.663 176.712 176.117 -0.114 0.000 1.139 361 I CA -0.056 61.176 61.300 -0.113 0.000 1.379 361 I CB 1.184 39.121 38.000 -0.105 0.000 1.410 361 I HN 0.508 nan 8.210 nan 0.000 0.594 362 E N 3.290 123.408 120.200 -0.137 0.000 2.301 362 E HA 0.386 4.735 4.350 -0.002 0.000 0.275 362 E C -1.034 175.496 176.600 -0.115 0.000 1.030 362 E CA -0.436 55.882 56.400 -0.137 0.000 0.852 362 E CB 1.014 30.622 29.700 -0.154 0.000 1.060 362 E HN 0.714 nan 8.360 nan 0.000 0.401 363 T N 0.912 115.405 114.554 -0.102 0.000 2.864 363 T HA 0.330 4.678 4.350 -0.002 0.000 0.299 363 T C -0.576 174.090 174.700 -0.056 0.000 1.166 363 T CA -1.112 60.947 62.100 -0.068 0.000 1.007 363 T CB 1.383 70.233 68.868 -0.030 0.000 1.219 363 T HN 0.307 nan 8.240 nan 0.000 0.506 364 D N 0.270 120.653 120.400 -0.028 0.000 2.440 364 D HA 0.223 4.862 4.640 -0.002 0.000 0.269 364 D C 1.346 177.639 176.300 -0.012 0.000 1.249 364 D CA -0.528 53.458 54.000 -0.023 0.000 1.055 364 D CB 0.537 41.324 40.800 -0.022 0.000 1.104 364 D HN 0.667 nan 8.370 nan 0.000 0.561 365 Q N -0.576 119.203 119.800 -0.035 0.000 2.331 365 Q HA 0.031 4.369 4.340 -0.002 0.000 0.203 365 Q C 0.416 176.321 176.000 -0.159 0.000 0.944 365 Q CA 0.621 56.374 55.803 -0.084 0.000 0.892 365 Q CB 0.270 28.960 28.738 -0.081 0.000 0.983 365 Q HN 0.246 nan 8.270 nan 0.000 0.482 366 N N -0.556 118.096 118.700 -0.079 0.000 2.275 366 N HA 0.105 4.844 4.740 -0.002 0.000 0.236 366 N C -0.741 174.799 175.510 0.050 0.000 1.154 366 N CA 0.052 53.062 53.050 -0.066 0.000 0.866 366 N CB 0.757 39.223 38.487 -0.035 0.000 1.093 366 N HN 0.074 nan 8.380 nan 0.000 0.515 367 C N 1.581 120.928 119.300 0.079 0.000 4.354 367 C HA -0.166 4.293 4.460 -0.002 0.000 0.307 367 C C 0.574 175.717 174.990 0.255 0.000 1.318 367 C CA 0.526 59.646 59.018 0.170 0.000 2.060 367 C CB -2.101 25.771 27.740 0.220 0.000 1.283 367 C HN 0.541 nan 8.230 nan 0.000 0.723 368 E N -0.164 120.077 120.200 0.068 0.000 2.378 368 E HA 0.749 5.098 4.350 -0.002 0.000 0.265 368 E C 0.451 176.930 176.600 -0.201 0.000 0.932 368 E CA 0.099 56.399 56.400 -0.168 0.000 0.795 368 E CB 1.813 31.318 29.700 -0.325 0.000 1.296 368 E HN 0.508 nan 8.360 nan 0.000 0.438 369 T N -0.896 113.481 114.554 -0.296 0.000 2.910 369 T HA 0.375 4.724 4.350 -0.002 0.000 0.279 369 T C 0.973 175.543 174.700 -0.215 0.000 0.989 369 T CA -0.623 61.348 62.100 -0.215 0.000 0.968 369 T CB 1.070 69.822 68.868 -0.193 0.000 1.135 369 T HN 0.535 nan 8.240 nan 0.000 0.562 370 R N -0.445 119.955 120.500 -0.166 0.000 2.159 370 R HA 0.085 4.424 4.340 -0.002 0.000 0.237 370 R C 0.475 176.689 176.300 -0.142 0.000 1.131 370 R CA 0.921 56.942 56.100 -0.131 0.000 0.982 370 R CB -0.602 29.637 30.300 -0.101 0.000 0.868 370 R HN 0.580 nan 8.270 nan 0.000 0.453 371 I N 2.285 122.750 120.570 -0.175 0.000 2.337 371 I HA 0.038 4.206 4.170 -0.002 0.000 0.291 371 I C 0.171 176.119 176.117 -0.282 0.000 1.046 371 I CA -0.650 60.539 61.300 -0.186 0.000 1.324 371 I CB 0.934 38.832 38.000 -0.169 0.000 1.409 371 I HN -0.128 nan 8.210 nan 0.000 0.494 372 K N 4.811 125.047 120.400 -0.273 0.000 2.484 372 K HA 0.193 4.512 4.320 -0.002 0.000 0.280 372 K C 0.979 177.267 176.600 -0.519 0.000 1.013 372 K CA 1.299 57.363 56.287 -0.371 0.000 1.029 372 K CB 0.210 32.536 32.500 -0.289 0.000 0.902 372 K HN 0.818 nan 8.250 nan 0.000 0.481 373 G N 2.591 111.072 108.800 -0.531 0.000 2.241 373 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 373 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 373 G C -0.493 174.273 174.900 -0.223 0.000 0.998 373 G CA 0.197 45.099 45.100 -0.331 0.000 0.621 373 G HN 0.579 nan 8.290 nan 0.000 0.519 374 L N 1.445 122.411 121.223 -0.427 0.000 2.282 374 L HA 0.869 5.208 4.340 -0.002 0.000 0.288 374 L C -0.540 176.072 176.870 -0.429 0.000 1.033 374 L CA -1.307 53.392 54.840 -0.235 0.000 0.807 374 L CB 0.523 42.468 42.059 -0.189 0.000 1.209 374 L HN 0.033 nan 8.230 nan 0.000 0.423 375 F N 3.561 123.468 119.950 -0.072 0.000 2.618 375 F HA 0.909 5.435 4.527 -0.003 0.000 0.332 375 F C 0.188 175.958 175.800 -0.050 0.000 1.061 375 F CA -0.498 57.468 58.000 -0.056 0.000 0.974 375 F CB 1.789 40.767 39.000 -0.037 0.000 1.310 375 F HN 0.600 nan 8.300 nan 0.000 0.491 376 A N 0.868 123.781 122.820 0.154 0.000 2.488 376 A HA 0.789 5.108 4.320 -0.002 0.000 0.298 376 A C -1.758 175.863 177.584 0.061 0.000 1.044 376 A CA -0.674 51.402 52.037 0.065 0.000 0.693 376 A CB 1.670 20.668 19.000 -0.004 0.000 1.272 376 A HN 0.831 nan 8.150 nan 0.000 0.402 377 V N 1.118 121.065 119.914 0.055 0.000 3.203 377 V HA 0.926 5.045 4.120 -0.002 0.000 0.305 377 V C 0.425 176.556 176.094 0.061 0.000 1.361 377 V CA 1.047 63.382 62.300 0.058 0.000 1.066 377 V CB 1.829 33.715 31.823 0.105 0.000 1.085 377 V HN 2.980 nan 8.190 nan 0.000 0.456 378 G N 1.666 110.516 108.800 0.083 0.000 2.660 378 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.247 378 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.247 378 G C 0.230 175.214 174.900 0.140 0.000 1.328 378 G CA 0.490 45.653 45.100 0.105 0.000 0.884 378 G HN 1.473 nan 8.290 nan 0.000 0.531 379 E N -0.634 119.674 120.200 0.180 0.000 2.526 379 E HA 0.055 4.403 4.350 -0.002 0.000 0.198 379 E C 1.991 178.642 176.600 0.085 0.000 1.091 379 E CA 1.541 58.109 56.400 0.281 0.000 0.880 379 E CB -0.712 29.183 29.700 0.325 0.000 0.873 379 E HN 0.967 nan 8.360 nan 0.000 0.527 380 C N -1.428 117.901 119.300 0.049 0.000 3.188 380 C HA 0.343 4.802 4.460 -0.002 0.000 0.315 380 C C 1.568 176.546 174.990 -0.020 0.000 1.285 380 C CA -0.029 58.982 59.018 -0.012 0.000 1.729 380 C CB -0.775 26.951 27.740 -0.025 0.000 2.257 380 C HN 0.303 nan 8.230 nan 0.000 0.645 381 S N 1.008 116.711 115.700 0.005 0.000 2.546 381 S HA 0.590 5.059 4.470 -0.002 0.000 0.265 381 S C 0.268 174.847 174.600 -0.035 0.000 1.190 381 S CA 0.419 58.604 58.200 -0.025 0.000 1.014 381 S CB 0.656 63.841 63.200 -0.026 0.000 1.087 381 S HN 0.935 nan 8.310 nan 0.000 0.525 382 S N -0.726 114.926 115.700 -0.080 0.000 2.600 382 S HA 0.069 4.538 4.470 -0.002 0.000 0.167 382 S C 0.618 175.121 174.600 -0.162 0.000 0.832 382 S CA 0.028 58.173 58.200 -0.091 0.000 0.927 382 S CB -1.177 61.982 63.200 -0.069 0.000 1.678 382 S HN 1.373 nan 8.310 nan 0.000 0.554 383 V N 0.419 120.184 119.914 -0.248 0.000 2.428 383 V HA 0.107 4.226 4.120 -0.002 0.000 0.255 383 V C 1.649 177.605 176.094 -0.230 0.000 1.080 383 V CA 2.071 64.195 62.300 -0.294 0.000 1.083 383 V CB -1.490 29.949 31.823 -0.640 0.000 0.665 383 V HN 1.830 nan 8.190 nan 0.000 0.461 384 G N -0.499 108.156 108.800 -0.240 0.000 2.337 384 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.134 384 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.134 384 G C -0.117 174.671 174.900 -0.186 0.000 1.052 384 G CA 0.151 45.152 45.100 -0.165 0.000 0.737 384 G HN 0.717 nan 8.290 nan 0.000 0.485 385 L N -0.584 120.425 121.223 -0.357 0.000 2.269 385 L HA 0.424 4.763 4.340 -0.002 0.000 0.200 385 L C 2.240 178.856 176.870 -0.423 0.000 1.069 385 L CA 1.776 56.324 54.840 -0.486 0.000 0.804 385 L CB -0.321 41.200 42.059 -0.897 0.000 0.987 385 L HN 0.322 nan 8.230 nan 0.000 0.468 386 H N -0.275 118.738 119.070 -0.096 0.000 2.482 386 H HA 0.273 4.828 4.556 -0.002 0.000 0.286 386 H C 1.695 177.000 175.328 -0.039 0.000 1.017 386 H CA 0.718 56.738 56.048 -0.047 0.000 1.322 386 H CB -0.246 29.528 29.762 0.020 0.000 1.426 386 H HN 0.450 nan 8.280 nan 0.000 0.546 387 G N 1.059 109.913 108.800 0.091 0.000 3.099 387 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.331 387 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.331 387 G C 1.382 176.279 174.900 -0.005 0.000 1.216 387 G CA 1.807 46.965 45.100 0.097 0.000 0.977 387 G HN 0.680 nan 8.290 nan 0.000 0.600 388 A N -0.428 122.232 122.820 -0.266 0.000 2.324 388 A HA 0.579 4.898 4.320 -0.002 0.000 0.220 388 A C 0.716 177.952 177.584 -0.580 0.000 1.209 388 A CA 1.376 52.857 52.037 -0.927 0.000 0.918 388 A CB 0.281 18.767 19.000 -0.856 0.000 0.959 388 A HN 0.882 nan 8.150 nan 0.000 0.507 389 N N -0.295 118.290 118.700 -0.192 0.000 2.452 389 N HA 0.184 4.922 4.740 -0.002 0.000 0.277 389 N C -1.264 174.262 175.510 0.028 0.000 1.078 389 N CA -0.432 52.579 53.050 -0.066 0.000 0.947 389 N CB 1.728 40.171 38.487 -0.074 0.000 1.655 389 N HN 0.359 nan 8.380 nan 0.000 0.490 390 R N 2.134 122.640 120.500 0.011 0.000 2.490 390 R HA 0.306 4.645 4.340 -0.002 0.000 0.280 390 R C -0.489 175.828 176.300 0.028 0.000 1.077 390 R CA -0.415 55.645 56.100 -0.066 0.000 1.065 390 R CB 0.532 30.576 30.300 -0.427 0.000 1.003 390 R HN 0.411 nan 8.270 nan 0.000 0.470 391 L N 3.822 125.117 121.223 0.120 0.000 2.290 391 L HA 0.312 4.651 4.340 -0.002 0.000 0.284 391 L C 0.319 177.253 176.870 0.106 0.000 1.078 391 L CA 0.482 55.394 54.840 0.120 0.000 0.815 391 L CB 1.126 43.297 42.059 0.187 0.000 1.162 391 L HN 0.829 nan 8.230 nan 0.000 0.435 392 G N 3.554 112.410 108.800 0.094 0.000 2.257 392 G HA2 0.245 4.204 3.960 -0.002 0.000 0.235 392 G HA3 0.245 4.204 3.960 -0.002 0.000 0.235 392 G C 0.561 175.543 174.900 0.137 0.000 1.225 392 G CA 0.362 45.527 45.100 0.108 0.000 0.878 392 G HN 1.722 nan 8.290 nan 0.000 0.505 393 S N 0.000 115.738 115.700 0.063 0.000 3.628 393 S HA -0.253 4.216 4.470 -0.002 0.000 0.373 393 S C 0.524 175.206 174.600 0.138 0.000 0.968 393 S CA 1.186 59.416 58.200 0.049 0.000 1.215 393 S CB -1.760 61.462 63.200 0.036 0.000 0.912 393 S HN 0.942 nan 8.310 nan 0.000 0.495 394 N N -0.107 118.682 118.700 0.149 0.000 2.166 394 N HA 0.221 4.960 4.740 -0.002 0.000 0.222 394 N C 1.448 177.106 175.510 0.248 0.000 1.282 394 N CA 0.595 53.801 53.050 0.260 0.000 0.890 394 N CB 0.627 39.302 38.487 0.313 0.000 1.114 394 N HN 0.504 nan 8.380 nan 0.000 0.494 395 S N 0.379 116.145 115.700 0.110 0.000 2.345 395 S HA 0.018 4.487 4.470 -0.002 0.000 0.219 395 S C 1.772 176.446 174.600 0.124 0.000 1.031 395 S CA 0.729 58.961 58.200 0.054 0.000 0.984 395 S CB -0.388 62.728 63.200 -0.141 0.000 0.874 395 S HN 0.276 nan 8.310 nan 0.000 0.451 396 L N 1.291 122.589 121.223 0.125 0.000 2.127 396 L HA -0.098 4.240 4.340 -0.002 0.000 0.211 396 L C 3.087 180.081 176.870 0.205 0.000 1.089 396 L CA 1.184 56.122 54.840 0.163 0.000 0.757 396 L CB -0.972 41.195 42.059 0.180 0.000 0.899 396 L HN 0.509 nan 8.230 nan 0.000 0.434 397 A N 0.236 123.195 122.820 0.231 0.000 1.858 397 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 397 A C 2.308 180.104 177.584 0.352 0.000 1.190 397 A CA 1.820 54.008 52.037 0.253 0.000 0.617 397 A CB -0.595 18.598 19.000 0.321 0.000 0.827 397 A HN 0.500 nan 8.150 nan 0.000 0.443 398 E N 0.222 120.695 120.200 0.454 0.000 2.085 398 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 398 E C 1.945 178.776 176.600 0.385 0.000 0.994 398 E CA 1.456 58.158 56.400 0.504 0.000 0.801 398 E CB -0.365 29.492 29.700 0.262 0.000 0.743 398 E HN 0.609 nan 8.360 nan 0.000 0.453 399 L N 0.819 122.200 121.223 0.263 0.000 2.034 399 L HA -0.249 4.090 4.340 -0.002 0.000 0.217 399 L C 2.822 179.817 176.870 0.208 0.000 1.077 399 L CA 1.964 56.931 54.840 0.213 0.000 0.769 399 L CB -0.797 41.367 42.059 0.173 0.000 0.890 399 L HN 0.271 nan 8.230 nan 0.000 0.435 400 V N -5.072 114.960 119.914 0.195 0.000 2.878 400 V HA -0.004 4.114 4.120 -0.002 0.000 0.250 400 V C 2.181 178.346 176.094 0.119 0.000 1.075 400 V CA 0.589 62.983 62.300 0.156 0.000 1.096 400 V CB -0.071 31.829 31.823 0.129 0.000 0.724 400 V HN 0.143 nan 8.190 nan 0.000 0.467 401 V N 0.259 120.262 119.914 0.148 0.000 2.229 401 V HA -0.119 4.000 4.120 -0.002 0.000 0.243 401 V C 2.368 178.448 176.094 -0.024 0.000 1.042 401 V CA 2.515 64.840 62.300 0.041 0.000 1.000 401 V CB -0.877 31.034 31.823 0.148 0.000 0.637 401 V HN 0.494 nan 8.190 nan 0.000 0.446 402 F N 1.129 121.182 119.950 0.172 0.000 2.615 402 F HA 0.198 4.724 4.527 -0.002 0.000 0.297 402 F C 2.259 178.118 175.800 0.098 0.000 1.124 402 F CA 0.823 58.914 58.000 0.152 0.000 1.451 402 F CB -0.960 38.121 39.000 0.136 0.000 1.103 402 F HN 0.174 nan 8.300 nan 0.000 0.569 403 G N 0.139 109.085 108.800 0.243 0.000 2.418 403 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 403 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 403 G C 1.892 176.849 174.900 0.095 0.000 1.158 403 G CA 0.524 45.716 45.100 0.154 0.000 0.771 403 G HN 0.193 nan 8.290 nan 0.000 0.545 404 R N -0.236 120.316 120.500 0.087 0.000 2.082 404 R HA -0.061 4.278 4.340 -0.002 0.000 0.234 404 R C 2.538 178.851 176.300 0.022 0.000 1.136 404 R CA 1.674 57.805 56.100 0.051 0.000 0.935 404 R CB -0.677 29.650 30.300 0.044 0.000 0.842 404 R HN 0.331 nan 8.270 nan 0.000 0.430 405 L N 1.160 122.401 121.223 0.030 0.000 2.013 405 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 405 L C 2.413 179.276 176.870 -0.011 0.000 1.073 405 L CA 2.271 57.123 54.840 0.020 0.000 0.753 405 L CB -0.849 41.239 42.059 0.048 0.000 0.890 405 L HN 0.334 nan 8.230 nan 0.000 0.432 406 A N -0.490 122.345 122.820 0.026 0.000 1.849 406 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 406 A C 2.394 179.854 177.584 -0.208 0.000 1.202 406 A CA 2.241 54.243 52.037 -0.058 0.000 0.629 406 A CB -1.784 17.229 19.000 0.021 0.000 0.834 406 A HN 0.542 nan 8.150 nan 0.000 0.447 407 G N -0.769 107.954 108.800 -0.127 0.000 2.553 407 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 407 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 407 G C 1.425 176.219 174.900 -0.177 0.000 1.195 407 G CA 1.256 46.265 45.100 -0.153 0.000 0.779 407 G HN 0.678 nan 8.290 nan 0.000 0.577 408 E N -0.268 119.863 120.200 -0.116 0.000 2.118 408 E HA -0.152 4.196 4.350 -0.002 0.000 0.195 408 E C 2.714 179.238 176.600 -0.126 0.000 0.992 408 E CA 1.040 57.383 56.400 -0.095 0.000 0.804 408 E CB -0.028 29.645 29.700 -0.045 0.000 0.741 408 E HN 0.308 nan 8.360 nan 0.000 0.458 409 Q N -0.631 119.064 119.800 -0.175 0.000 2.297 409 Q HA 0.008 4.347 4.340 -0.002 0.000 0.204 409 Q C 1.819 177.608 176.000 -0.351 0.000 0.962 409 Q CA 0.955 56.656 55.803 -0.169 0.000 0.879 409 Q CB 0.162 28.856 28.738 -0.074 0.000 0.947 409 Q HN 0.252 nan 8.270 nan 0.000 0.462 410 A N -0.330 122.121 122.820 -0.614 0.000 2.021 410 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 410 A C 2.165 179.611 177.584 -0.229 0.000 1.163 410 A CA 1.167 52.790 52.037 -0.691 0.000 0.676 410 A CB -0.206 18.341 19.000 -0.754 0.000 0.818 410 A HN 0.266 nan 8.150 nan 0.000 0.453 411 T N 0.067 114.522 114.554 -0.165 0.000 2.812 411 T HA -0.097 4.251 4.350 -0.002 0.000 0.264 411 T C 1.690 176.371 174.700 -0.031 0.000 1.042 411 T CA 1.595 63.649 62.100 -0.078 0.000 1.140 411 T CB -0.153 68.675 68.868 -0.068 0.000 0.870 411 T HN 0.628 nan 8.240 nan 0.000 0.445 412 E N 0.430 120.614 120.200 -0.026 0.000 2.208 412 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 412 E C 2.383 179.014 176.600 0.052 0.000 0.988 412 E CA 0.535 56.943 56.400 0.013 0.000 0.828 412 E CB 0.004 29.713 29.700 0.015 0.000 0.763 412 E HN 0.086 nan 8.360 nan 0.000 0.478 413 R N 0.871 121.423 120.500 0.086 0.000 2.115 413 R HA 0.020 4.359 4.340 -0.002 0.000 0.226 413 R C 1.583 177.962 176.300 0.131 0.000 1.100 413 R CA 1.366 57.555 56.100 0.150 0.000 0.980 413 R CB -0.192 30.303 30.300 0.326 0.000 0.875 413 R HN 0.088 nan 8.270 nan 0.000 0.445 414 A N -0.785 122.094 122.820 0.098 0.000 2.267 414 A HA 0.421 4.740 4.320 -0.002 0.000 0.213 414 A C 1.918 179.541 177.584 0.065 0.000 1.192 414 A CA 0.586 52.680 52.037 0.095 0.000 0.851 414 A CB -0.163 18.880 19.000 0.072 0.000 0.881 414 A HN 0.361 nan 8.150 nan 0.000 0.494 415 A N 0.170 123.020 122.820 0.049 0.000 1.898 415 A HA 0.029 4.348 4.320 -0.002 0.000 0.214 415 A C 1.882 179.487 177.584 0.035 0.000 1.183 415 A CA 1.834 53.891 52.037 0.034 0.000 0.622 415 A CB -0.788 18.226 19.000 0.023 0.000 0.824 415 A HN 0.692 nan 8.150 nan 0.000 0.444 416 T N -1.764 112.818 114.554 0.046 0.000 3.240 416 T HA 0.647 4.995 4.350 -0.002 0.000 0.248 416 T C 0.246 174.976 174.700 0.050 0.000 0.929 416 T CA 0.120 62.244 62.100 0.040 0.000 0.939 416 T CB -0.264 68.628 68.868 0.039 0.000 1.114 416 T HN 0.534 nan 8.240 nan 0.000 0.558 417 A N 0.582 123.432 122.820 0.051 0.000 2.425 417 A HA 0.688 5.007 4.320 -0.002 0.000 0.249 417 A C 0.743 178.311 177.584 -0.027 0.000 1.084 417 A CA -0.346 51.718 52.037 0.044 0.000 0.781 417 A CB 0.053 19.090 19.000 0.062 0.000 1.019 417 A HN 0.774 nan 8.150 nan 0.000 0.490 418 G N 1.979 110.712 108.800 -0.112 0.000 2.626 418 G HA2 0.478 4.436 3.960 -0.002 0.000 0.304 418 G HA3 0.478 4.436 3.960 -0.002 0.000 0.304 418 G C -0.366 174.365 174.900 -0.282 0.000 1.385 418 G CA -0.682 44.330 45.100 -0.147 0.000 0.957 418 G HN 1.009 nan 8.290 nan 0.000 0.504 419 N N 1.251 119.842 118.700 -0.183 0.000 2.405 419 N HA 0.738 5.477 4.740 -0.002 0.000 0.269 419 N C 0.817 176.231 175.510 -0.161 0.000 1.249 419 N CA 0.036 52.975 53.050 -0.184 0.000 0.974 419 N CB 0.992 39.427 38.487 -0.086 0.000 1.204 419 N HN 0.516 nan 8.380 nan 0.000 0.565 420 G N -1.123 107.612 108.800 -0.110 0.000 3.099 420 G HA2 0.220 4.179 3.960 -0.002 0.000 0.151 420 G HA3 0.220 4.179 3.960 -0.002 0.000 0.151 420 G C -0.834 174.042 174.900 -0.039 0.000 1.265 420 G CA -0.889 44.169 45.100 -0.071 0.000 0.981 420 G HN 0.763 nan 8.290 nan 0.000 0.601 421 N N -0.011 118.675 118.700 -0.024 0.000 2.513 421 N HA 0.092 4.831 4.740 -0.002 0.000 0.268 421 N C 0.791 176.295 175.510 -0.010 0.000 1.180 421 N CA -0.291 52.750 53.050 -0.014 0.000 0.948 421 N CB 0.901 39.384 38.487 -0.007 0.000 1.083 421 N HN 0.300 nan 8.380 nan 0.000 0.455 422 E N 2.198 122.393 120.200 -0.008 0.000 2.299 422 E HA -0.053 4.296 4.350 -0.002 0.000 0.193 422 E C 1.203 177.803 176.600 0.000 0.000 0.998 422 E CA 0.357 56.755 56.400 -0.004 0.000 0.851 422 E CB 0.116 29.814 29.700 -0.004 0.000 0.795 422 E HN 0.712 nan 8.360 nan 0.000 0.492 423 A N 0.950 123.771 122.820 0.001 0.000 1.878 423 A HA 0.126 4.445 4.320 -0.002 0.000 0.213 423 A C 2.355 179.942 177.584 0.006 0.000 1.192 423 A CA 1.296 53.336 52.037 0.004 0.000 0.619 423 A CB -0.404 18.598 19.000 0.003 0.000 0.837 423 A HN 0.229 nan 8.150 nan 0.000 0.446 424 A N 0.350 123.173 122.820 0.005 0.000 1.877 424 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 424 A C 2.097 179.685 177.584 0.007 0.000 1.186 424 A CA 1.571 53.613 52.037 0.007 0.000 0.620 424 A CB -0.717 18.286 19.000 0.005 0.000 0.822 424 A HN 0.482 nan 8.150 nan 0.000 0.443 425 I N -0.731 119.840 120.570 0.003 0.000 2.208 425 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 425 I C 2.536 178.657 176.117 0.007 0.000 1.097 425 I CA 1.971 63.273 61.300 0.002 0.000 1.363 425 I CB -0.293 37.708 38.000 0.001 0.000 1.051 425 I HN 0.404 nan 8.210 nan 0.000 0.413 426 E N 1.122 121.327 120.200 0.009 0.000 2.216 426 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 426 E C 1.934 178.544 176.600 0.015 0.000 0.988 426 E CA 1.106 57.514 56.400 0.013 0.000 0.834 426 E CB 0.023 29.730 29.700 0.012 0.000 0.772 426 E HN 0.410 nan 8.360 nan 0.000 0.479 427 A N -0.039 122.790 122.820 0.015 0.000 2.132 427 A HA 0.015 4.334 4.320 -0.002 0.000 0.213 427 A C 1.911 179.510 177.584 0.024 0.000 1.154 427 A CA 0.366 52.413 52.037 0.018 0.000 0.753 427 A CB -0.107 18.903 19.000 0.016 0.000 0.826 427 A HN 0.126 nan 8.150 nan 0.000 0.469 428 Q N -0.546 119.268 119.800 0.023 0.000 2.137 428 Q HA 0.024 4.363 4.340 -0.002 0.000 0.198 428 Q C 2.330 178.351 176.000 0.034 0.000 0.960 428 Q CA 1.406 57.228 55.803 0.032 0.000 0.847 428 Q CB -0.312 28.437 28.738 0.018 0.000 0.915 428 Q HN 0.628 nan 8.270 nan 0.000 0.448 429 A N 0.639 123.474 122.820 0.024 0.000 1.970 429 A HA 0.077 4.395 4.320 -0.002 0.000 0.216 429 A C 2.223 179.823 177.584 0.027 0.000 1.170 429 A CA 1.354 53.406 52.037 0.024 0.000 0.645 429 A CB -0.363 18.649 19.000 0.020 0.000 0.816 429 A HN 0.316 nan 8.150 nan 0.000 0.447 430 A N -0.347 122.488 122.820 0.025 0.000 1.930 430 A HA 0.181 4.500 4.320 -0.002 0.000 0.217 430 A C 2.319 179.918 177.584 0.025 0.000 1.175 430 A CA 1.696 53.747 52.037 0.023 0.000 0.627 430 A CB -1.174 17.838 19.000 0.020 0.000 0.815 430 A HN 0.649 nan 8.150 nan 0.000 0.443 431 G N -0.611 108.207 108.800 0.030 0.000 2.408 431 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.217 431 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.217 431 G C 1.401 176.325 174.900 0.039 0.000 1.150 431 G CA 1.212 46.332 45.100 0.034 0.000 0.776 431 G HN 0.323 nan 8.290 nan 0.000 0.542 432 V N 0.466 120.407 119.914 0.045 0.000 2.667 432 V HA -0.073 4.046 4.120 -0.002 0.000 0.252 432 V C 2.437 178.555 176.094 0.039 0.000 1.065 432 V CA 1.876 64.207 62.300 0.050 0.000 1.083 432 V CB -0.074 31.783 31.823 0.056 0.000 0.692 432 V HN 0.547 nan 8.190 nan 0.000 0.468 433 E N 0.064 120.282 120.200 0.031 0.000 2.152 433 E HA -0.265 4.084 4.350 -0.002 0.000 0.192 433 E C 2.194 178.804 176.600 0.017 0.000 0.983 433 E CA 1.061 57.474 56.400 0.023 0.000 0.818 433 E CB 0.124 29.836 29.700 0.021 0.000 0.758 433 E HN 0.585 nan 8.360 nan 0.000 0.467 434 Q N 0.828 120.638 119.800 0.017 0.000 2.062 434 Q HA -0.048 4.291 4.340 -0.002 0.000 0.196 434 Q C 2.030 178.036 176.000 0.010 0.000 0.967 434 Q CA 1.343 57.153 55.803 0.012 0.000 0.832 434 Q CB -0.099 28.647 28.738 0.012 0.000 0.899 434 Q HN 0.085 nan 8.270 nan 0.000 0.442 435 R N -0.522 119.989 120.500 0.018 0.000 2.139 435 R HA -0.165 4.174 4.340 -0.002 0.000 0.243 435 R C 2.033 178.342 176.300 0.014 0.000 1.145 435 R CA 1.381 57.493 56.100 0.020 0.000 0.976 435 R CB -0.356 29.964 30.300 0.033 0.000 0.866 435 R HN 0.341 nan 8.270 nan 0.000 0.449 436 L N 1.237 122.469 121.223 0.015 0.000 1.988 436 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 436 L C 1.619 178.481 176.870 -0.013 0.000 1.071 436 L CA 1.873 56.717 54.840 0.005 0.000 0.744 436 L CB -0.367 41.698 42.059 0.010 0.000 0.893 436 L HN -0.025 nan 8.230 nan 0.000 0.433 437 K N -0.317 120.077 120.400 -0.010 0.000 2.218 437 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 437 K C 1.662 178.248 176.600 -0.023 0.000 1.046 437 K CA 1.460 57.736 56.287 -0.017 0.000 0.933 437 K CB -0.344 32.150 32.500 -0.011 0.000 0.728 437 K HN 0.472 nan 8.250 nan 0.000 0.454 438 D N 0.876 121.265 120.400 -0.018 0.000 2.144 438 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 438 D C 1.797 178.072 176.300 -0.041 0.000 0.978 438 D CA 0.815 54.801 54.000 -0.023 0.000 0.833 438 D CB -0.054 40.738 40.800 -0.012 0.000 0.961 438 D HN 0.066 nan 8.370 nan 0.000 0.470 439 L N 0.389 121.585 121.223 -0.045 0.000 2.313 439 L HA -0.032 4.307 4.340 -0.002 0.000 0.214 439 L C 1.941 178.757 176.870 -0.090 0.000 1.119 439 L CA 0.765 55.558 54.840 -0.079 0.000 0.809 439 L CB 0.201 42.220 42.059 -0.066 0.000 0.933 439 L HN -0.184 nan 8.230 nan 0.000 0.449 440 V N -0.413 119.461 119.914 -0.067 0.000 2.446 440 V HA -0.085 4.033 4.120 -0.002 0.000 0.244 440 V C 1.867 177.924 176.094 -0.061 0.000 1.039 440 V CA 1.459 63.718 62.300 -0.068 0.000 1.045 440 V CB -0.563 31.227 31.823 -0.056 0.000 0.681 440 V HN 0.483 nan 8.190 nan 0.000 0.459 441 N N 0.022 118.692 118.700 -0.050 0.000 2.412 441 N HA -0.010 4.729 4.740 -0.002 0.000 0.184 441 N C 1.051 176.531 175.510 -0.049 0.000 1.101 441 N CA 0.027 53.051 53.050 -0.043 0.000 0.881 441 N CB 0.160 38.628 38.487 -0.032 0.000 0.969 441 N HN 0.557 nan 8.380 nan 0.000 0.459 442 Q N 1.837 121.600 119.800 -0.062 0.000 2.274 442 Q HA -0.028 4.310 4.340 -0.002 0.000 0.280 442 Q C -1.006 174.946 176.000 -0.080 0.000 1.047 442 Q CA 0.560 56.318 55.803 -0.075 0.000 0.907 442 Q CB 0.534 29.209 28.738 -0.104 0.000 1.171 442 Q HN 0.081 nan 8.270 nan 0.000 0.381 443 D N 1.935 122.296 120.400 -0.066 0.000 2.467 443 D HA 0.715 5.354 4.640 -0.002 0.000 0.245 443 D C 0.161 176.426 176.300 -0.059 0.000 1.038 443 D CA 0.283 54.248 54.000 -0.058 0.000 1.038 443 D CB 1.677 42.453 40.800 -0.040 0.000 1.278 443 D HN 0.573 nan 8.370 nan 0.000 0.564 444 G N -1.113 107.659 108.800 -0.046 0.000 4.137 444 G HA2 0.315 4.274 3.960 -0.002 0.000 0.194 444 G HA3 0.315 4.274 3.960 -0.002 0.000 0.194 444 G C 0.896 175.782 174.900 -0.023 0.000 0.891 444 G CA 0.337 45.414 45.100 -0.038 0.000 0.946 444 G HN 1.486 nan 8.290 nan 0.000 0.332 445 G N 0.058 108.846 108.800 -0.019 0.000 2.175 445 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.244 445 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.244 445 G C 0.052 174.954 174.900 0.003 0.000 0.982 445 G CA 0.705 45.800 45.100 -0.007 0.000 0.641 445 G HN 0.648 nan 8.290 nan 0.000 0.527 446 E N 0.126 120.330 120.200 0.005 0.000 2.318 446 E HA 0.385 4.734 4.350 -0.002 0.000 0.265 446 E C -0.240 176.390 176.600 0.050 0.000 1.069 446 E CA -0.793 55.619 56.400 0.020 0.000 0.893 446 E CB 0.915 30.627 29.700 0.020 0.000 1.076 446 E HN 0.184 nan 8.360 nan 0.000 0.414 447 N N 2.576 121.306 118.700 0.050 0.000 2.457 447 N HA 0.021 4.760 4.740 -0.002 0.000 0.250 447 N C 1.047 176.604 175.510 0.078 0.000 0.982 447 N CA -0.562 52.531 53.050 0.072 0.000 0.941 447 N CB 0.360 38.851 38.487 0.007 0.000 1.120 447 N HN 0.590 nan 8.380 nan 0.000 0.505 448 W N 4.476 125.791 121.300 0.025 0.000 2.321 448 W HA -0.243 4.416 4.660 -0.001 0.000 0.306 448 W C 0.970 177.526 176.519 0.062 0.000 1.217 448 W CA 1.447 58.829 57.345 0.062 0.000 1.257 448 W CB -1.422 28.085 29.460 0.078 0.000 1.145 448 W HN 0.523 nan 8.180 nan 0.000 0.509 449 A N 2.284 124.386 122.820 -1.197 0.000 1.884 449 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 449 A C 2.053 179.324 177.584 -0.521 0.000 1.197 449 A CA 2.841 54.171 52.037 -1.178 0.000 0.637 449 A CB -0.957 17.561 19.000 -0.803 0.000 0.827 449 A HN 0.192 nan 8.150 nan 0.000 0.450 450 K N -0.203 120.020 120.400 -0.295 0.000 2.281 450 K HA -0.057 4.262 4.320 -0.002 0.000 0.203 450 K C 1.752 178.277 176.600 -0.126 0.000 1.046 450 K CA 1.137 57.322 56.287 -0.169 0.000 0.938 450 K CB -0.646 31.793 32.500 -0.101 0.000 0.737 450 K HN 0.694 nan 8.250 nan 0.000 0.458 451 I N 0.370 120.883 120.570 -0.096 0.000 2.233 451 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 451 I C 2.708 178.791 176.117 -0.055 0.000 1.093 451 I CA 0.857 62.146 61.300 -0.019 0.000 1.380 451 I CB -0.249 37.814 38.000 0.106 0.000 1.067 451 I HN 0.148 nan 8.210 nan 0.000 0.413 452 R N 1.014 121.449 120.500 -0.110 0.000 2.152 452 R HA -0.194 4.145 4.340 -0.002 0.000 0.232 452 R C 1.663 177.880 176.300 -0.138 0.000 1.117 452 R CA 1.646 57.677 56.100 -0.115 0.000 0.981 452 R CB -0.157 30.012 30.300 -0.217 0.000 0.870 452 R HN 0.373 nan 8.270 nan 0.000 0.451 453 D N 0.330 120.630 120.400 -0.167 0.000 2.123 453 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 453 D C 1.583 177.809 176.300 -0.123 0.000 0.976 453 D CA 1.194 55.105 54.000 -0.150 0.000 0.831 453 D CB 0.034 40.744 40.800 -0.150 0.000 0.974 453 D HN 0.442 nan 8.370 nan 0.000 0.469 454 E N 0.378 120.516 120.200 -0.103 0.000 2.112 454 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 454 E C 2.116 178.659 176.600 -0.094 0.000 0.979 454 E CA 0.232 56.580 56.400 -0.087 0.000 0.814 454 E CB -0.025 29.637 29.700 -0.064 0.000 0.762 454 E HN 0.190 nan 8.360 nan 0.000 0.460 455 M N 0.729 120.274 119.600 -0.092 0.000 2.086 455 M HA -0.111 4.368 4.480 -0.002 0.000 0.261 455 M C 2.206 178.417 176.300 -0.148 0.000 1.067 455 M CA 2.134 57.369 55.300 -0.108 0.000 1.116 455 M CB -0.268 32.279 32.600 -0.088 0.000 1.348 455 M HN 0.148 nan 8.290 nan 0.000 0.407 456 G N 0.382 109.100 108.800 -0.137 0.000 2.432 456 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 456 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 456 G C 1.394 176.201 174.900 -0.155 0.000 1.135 456 G CA 0.682 45.692 45.100 -0.150 0.000 0.767 456 G HN 0.477 nan 8.290 nan 0.000 0.550 457 L N 0.359 121.498 121.223 -0.140 0.000 2.179 457 L HA 0.098 4.436 4.340 -0.002 0.000 0.208 457 L C 3.295 180.104 176.870 -0.101 0.000 1.096 457 L CA 0.682 55.451 54.840 -0.119 0.000 0.779 457 L CB -0.252 41.742 42.059 -0.108 0.000 0.922 457 L HN 0.281 nan 8.230 nan 0.000 0.443 458 A N -0.066 122.683 122.820 -0.119 0.000 1.930 458 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 458 A C 2.255 179.753 177.584 -0.143 0.000 1.175 458 A CA 1.361 53.329 52.037 -0.115 0.000 0.627 458 A CB -0.220 18.708 19.000 -0.119 0.000 0.815 458 A HN 0.264 nan 8.150 nan 0.000 0.443 459 M N -1.011 118.444 119.600 -0.242 0.000 2.334 459 M HA 0.018 4.497 4.480 -0.002 0.000 0.266 459 M C 1.860 178.067 176.300 -0.155 0.000 1.082 459 M CA 1.494 56.563 55.300 -0.386 0.000 1.141 459 M CB -1.192 30.815 32.600 -0.989 0.000 1.380 459 M HN 0.556 nan 8.290 nan 0.000 0.440 460 E N 1.006 121.187 120.200 -0.032 0.000 2.106 460 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 460 E C 1.932 178.621 176.600 0.147 0.000 0.984 460 E CA 1.491 57.999 56.400 0.180 0.000 0.806 460 E CB 0.082 29.860 29.700 0.129 0.000 0.750 460 E HN 0.571 nan 8.360 nan 0.000 0.458 461 E N -1.322 118.909 120.200 0.052 0.000 2.042 461 E HA -0.032 4.317 4.350 -0.002 0.000 0.189 461 E C 1.927 178.546 176.600 0.031 0.000 0.974 461 E CA 0.957 57.378 56.400 0.035 0.000 0.806 461 E CB -0.302 29.398 29.700 0.001 0.000 0.769 461 E HN 0.326 nan 8.360 nan 0.000 0.451 462 G N -0.333 108.472 108.800 0.010 0.000 2.426 462 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.214 462 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.214 462 G C 0.962 175.891 174.900 0.048 0.000 1.156 462 G CA 0.511 45.617 45.100 0.011 0.000 0.802 462 G HN 0.343 nan 8.290 nan 0.000 0.534 463 C N 2.164 121.511 119.300 0.078 0.000 2.361 463 C HA 0.600 5.059 4.460 -0.002 0.000 0.336 463 C C 1.583 176.761 174.990 0.314 0.000 1.406 463 C CA -1.159 57.964 59.018 0.174 0.000 1.763 463 C CB -0.879 26.959 27.740 0.163 0.000 2.761 463 C HN 0.405 nan 8.230 nan 0.000 0.566 464 G N 0.378 109.308 108.800 0.217 0.000 2.516 464 G HA2 0.403 4.362 3.960 -0.002 0.000 0.276 464 G HA3 0.403 4.362 3.960 -0.002 0.000 0.276 464 G C 0.747 175.641 174.900 -0.010 0.000 1.390 464 G CA -0.564 44.644 45.100 0.179 0.000 1.050 464 G HN 0.449 nan 8.290 nan 0.000 0.519 465 I N 0.192 120.571 120.570 -0.320 0.000 3.233 465 I HA 0.105 4.274 4.170 -0.002 0.000 0.287 465 I C 0.838 176.886 176.117 -0.115 0.000 1.329 465 I CA 1.114 62.249 61.300 -0.274 0.000 1.385 465 I CB -1.705 36.065 38.000 -0.385 0.000 1.053 465 I HN 0.438 nan 8.210 nan 0.000 0.525 466 Y N 0.347 120.600 120.300 -0.078 0.000 2.592 466 Y HA 0.807 5.356 4.550 -0.002 0.000 0.334 466 Y C -0.672 175.190 175.900 -0.063 0.000 1.136 466 Y CA -1.788 56.258 58.100 -0.089 0.000 1.042 466 Y CB 1.156 39.566 38.460 -0.084 0.000 1.325 466 Y HN 0.004 nan 8.280 nan 0.000 0.457 467 R N 1.252 121.679 120.500 -0.122 0.000 2.795 467 R HA 0.788 5.127 4.340 -0.002 0.000 0.275 467 R C -0.126 176.137 176.300 -0.061 0.000 0.981 467 R CA -0.227 55.843 56.100 -0.050 0.000 0.917 467 R CB 2.515 32.853 30.300 0.065 0.000 1.202 467 R HN 1.227 nan 8.270 nan 0.000 0.469 468 T N -2.123 112.429 114.554 -0.003 0.000 2.754 468 T HA 0.477 4.826 4.350 -0.002 0.000 0.296 468 T C -2.433 172.278 174.700 0.018 0.000 1.205 468 T CA -1.680 60.419 62.100 -0.001 0.000 1.009 468 T CB 2.101 70.963 68.868 -0.011 0.000 1.368 468 T HN 0.219 nan 8.240 nan 0.000 0.509 469 P HA 0.165 nan 4.420 nan 0.000 0.216 469 P C 1.454 178.758 177.300 0.007 0.000 1.154 469 P CA 0.471 63.581 63.100 0.016 0.000 0.857 469 P CB 0.177 31.888 31.700 0.017 0.000 0.787 470 E N 0.258 120.460 120.200 0.003 0.000 2.038 470 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 470 E C 1.898 178.495 176.600 -0.005 0.000 1.000 470 E CA 1.305 57.705 56.400 -0.001 0.000 0.803 470 E CB -0.519 29.180 29.700 -0.001 0.000 0.750 470 E HN 0.106 nan 8.360 nan 0.000 0.448 471 L N 0.072 121.293 121.223 -0.005 0.000 2.044 471 L HA -0.149 4.190 4.340 -0.002 0.000 0.205 471 L C 2.890 179.752 176.870 -0.013 0.000 1.075 471 L CA 0.837 55.672 54.840 -0.008 0.000 0.747 471 L CB -0.375 41.681 42.059 -0.004 0.000 0.903 471 L HN 0.271 nan 8.230 nan 0.000 0.435 472 M N -0.569 119.028 119.600 -0.006 0.000 2.149 472 M HA -0.286 4.193 4.480 -0.002 0.000 0.261 472 M C 2.354 178.632 176.300 -0.035 0.000 1.064 472 M CA 1.775 57.067 55.300 -0.013 0.000 1.102 472 M CB -0.378 32.227 32.600 0.009 0.000 1.369 472 M HN 0.354 nan 8.290 nan 0.000 0.408 473 Q N 0.686 120.471 119.800 -0.024 0.000 2.020 473 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 473 Q C 1.974 177.951 176.000 -0.039 0.000 0.982 473 Q CA 1.750 57.534 55.803 -0.030 0.000 0.838 473 Q CB -0.094 28.636 28.738 -0.013 0.000 0.899 473 Q HN 0.358 nan 8.270 nan 0.000 0.423 474 K N -0.782 119.600 120.400 -0.030 0.000 2.218 474 K HA -0.164 4.154 4.320 -0.002 0.000 0.205 474 K C 1.623 178.195 176.600 -0.047 0.000 1.046 474 K CA 1.699 57.967 56.287 -0.032 0.000 0.933 474 K CB 0.040 32.525 32.500 -0.025 0.000 0.728 474 K HN 0.240 nan 8.250 nan 0.000 0.454 475 T N 0.866 115.385 114.554 -0.058 0.000 2.852 475 T HA 0.048 4.397 4.350 -0.002 0.000 0.256 475 T C 1.759 176.395 174.700 -0.108 0.000 1.038 475 T CA 0.914 62.965 62.100 -0.080 0.000 1.141 475 T CB -0.016 68.801 68.868 -0.085 0.000 0.869 475 T HN 0.150 nan 8.240 nan 0.000 0.439 476 I N 1.649 122.141 120.570 -0.130 0.000 2.208 476 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 476 I C 2.151 178.191 176.117 -0.130 0.000 1.097 476 I CA 1.226 62.405 61.300 -0.201 0.000 1.363 476 I CB -0.371 37.484 38.000 -0.241 0.000 1.051 476 I HN 0.185 nan 8.210 nan 0.000 0.413 477 D N 0.751 121.104 120.400 -0.079 0.000 2.097 477 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 477 D C 2.051 178.325 176.300 -0.044 0.000 0.984 477 D CA 1.109 55.081 54.000 -0.046 0.000 0.826 477 D CB -0.237 40.545 40.800 -0.030 0.000 0.973 477 D HN 0.069 nan 8.370 nan 0.000 0.460 478 K N 1.024 121.393 120.400 -0.052 0.000 2.009 478 K HA -0.060 4.259 4.320 -0.002 0.000 0.210 478 K C 2.179 178.748 176.600 -0.052 0.000 1.049 478 K CA 0.918 57.176 56.287 -0.048 0.000 0.929 478 K CB -0.677 31.789 32.500 -0.056 0.000 0.714 478 K HN 0.103 nan 8.250 nan 0.000 0.440 479 L N -0.198 120.981 121.223 -0.074 0.000 2.191 479 L HA -0.127 4.211 4.340 -0.002 0.000 0.212 479 L C 2.307 179.149 176.870 -0.048 0.000 1.103 479 L CA 1.138 55.934 54.840 -0.074 0.000 0.769 479 L CB -0.483 41.513 42.059 -0.106 0.000 0.908 479 L HN 0.274 nan 8.230 nan 0.000 0.438 480 A N -0.522 122.273 122.820 -0.041 0.000 2.014 480 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 480 A C 2.255 179.841 177.584 0.003 0.000 1.163 480 A CA 1.318 53.350 52.037 -0.008 0.000 0.652 480 A CB -0.300 18.700 19.000 -0.000 0.000 0.808 480 A HN 0.467 nan 8.150 nan 0.000 0.449 481 E N 0.318 120.514 120.200 -0.006 0.000 2.017 481 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 481 E C 1.906 178.516 176.600 0.018 0.000 0.997 481 E CA 1.272 57.674 56.400 0.004 0.000 0.804 481 E CB -0.280 29.417 29.700 -0.006 0.000 0.757 481 E HN 0.587 nan 8.360 nan 0.000 0.448 482 L N 0.851 122.081 121.223 0.012 0.000 2.043 482 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 482 L C 2.900 179.813 176.870 0.071 0.000 1.075 482 L CA 1.109 55.971 54.840 0.037 0.000 0.752 482 L CB -0.714 41.352 42.059 0.013 0.000 0.891 482 L HN 0.263 nan 8.230 nan 0.000 0.432 483 Q N 0.120 119.943 119.800 0.039 0.000 2.133 483 Q HA -0.243 4.096 4.340 -0.002 0.000 0.208 483 Q C 2.166 178.234 176.000 0.112 0.000 0.991 483 Q CA 1.661 57.496 55.803 0.053 0.000 0.867 483 Q CB -0.284 28.469 28.738 0.025 0.000 0.911 483 Q HN 0.560 nan 8.270 nan 0.000 0.417 484 E N 0.205 120.453 120.200 0.080 0.000 2.028 484 E HA -0.116 4.232 4.350 -0.002 0.000 0.191 484 E C 2.017 178.670 176.600 0.089 0.000 0.988 484 E CA 0.662 57.106 56.400 0.074 0.000 0.799 484 E CB -0.302 29.425 29.700 0.044 0.000 0.755 484 E HN 0.328 nan 8.360 nan 0.000 0.447 485 R N -0.146 120.407 120.500 0.089 0.000 2.200 485 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 485 R C 2.183 178.558 176.300 0.124 0.000 1.127 485 R CA 0.551 56.702 56.100 0.084 0.000 0.989 485 R CB -0.368 29.976 30.300 0.073 0.000 0.869 485 R HN 0.105 nan 8.270 nan 0.000 0.459 486 F N 2.141 122.100 119.950 0.014 0.000 2.126 486 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 486 F C 1.853 177.661 175.800 0.013 0.000 1.096 486 F CA 1.557 59.568 58.000 0.019 0.000 1.255 486 F CB 0.035 39.043 39.000 0.013 0.000 0.997 486 F HN -0.230 nan 8.300 nan 0.000 0.479 487 K N 0.344 120.714 120.400 -0.048 0.000 2.515 487 K HA -0.075 4.244 4.320 -0.002 0.000 0.196 487 K C 1.486 178.001 176.600 -0.143 0.000 1.038 487 K CA 0.642 56.844 56.287 -0.141 0.000 0.967 487 K CB -0.263 32.221 32.500 -0.025 0.000 0.780 487 K HN 0.303 nan 8.250 nan 0.000 0.483 488 R N 0.046 120.482 120.500 -0.107 0.000 2.427 488 R HA 0.118 4.457 4.340 -0.002 0.000 0.262 488 R C -0.158 176.089 176.300 -0.088 0.000 0.943 488 R CA -0.076 55.979 56.100 -0.075 0.000 1.081 488 R CB 0.704 30.987 30.300 -0.029 0.000 1.166 488 R HN -0.193 nan 8.270 nan 0.000 0.534 489 V N 2.510 122.326 119.914 -0.163 0.000 2.387 489 V HA 0.156 4.275 4.120 -0.002 0.000 0.260 489 V C 0.515 176.528 176.094 -0.136 0.000 1.054 489 V CA -0.372 61.852 62.300 -0.127 0.000 0.967 489 V CB 0.467 32.173 31.823 -0.196 0.000 1.036 489 V HN 0.211 nan 8.190 nan 0.000 0.481 490 R N 5.356 125.812 120.500 -0.073 0.000 2.459 490 R HA 0.487 4.826 4.340 -0.002 0.000 0.281 490 R C -0.619 175.641 176.300 -0.067 0.000 1.050 490 R CA -0.662 55.392 56.100 -0.076 0.000 1.055 490 R CB 0.865 31.136 30.300 -0.050 0.000 1.045 490 R HN 0.650 nan 8.270 nan 0.000 0.495 491 I N 4.726 125.243 120.570 -0.089 0.000 2.313 491 I HA 0.056 4.224 4.170 -0.002 0.000 0.286 491 I C 1.642 177.713 176.117 -0.076 0.000 1.091 491 I CA -0.375 60.865 61.300 -0.101 0.000 1.216 491 I CB 1.384 39.298 38.000 -0.142 0.000 1.434 491 I HN 0.822 nan 8.210 nan 0.000 0.487 492 T N -0.051 114.474 114.554 -0.048 0.000 2.849 492 T HA -0.195 4.154 4.350 -0.002 0.000 0.270 492 T C 0.849 175.522 174.700 -0.045 0.000 1.066 492 T CA 0.808 62.887 62.100 -0.035 0.000 1.130 492 T CB -0.205 68.656 68.868 -0.010 0.000 0.864 492 T HN 0.445 nan 8.240 nan 0.000 0.481 493 D N 2.747 123.107 120.400 -0.067 0.000 2.374 493 D HA 0.148 4.787 4.640 -0.002 0.000 0.240 493 D C 0.918 177.171 176.300 -0.079 0.000 1.229 493 D CA 0.005 53.961 54.000 -0.073 0.000 0.895 493 D CB 0.950 41.690 40.800 -0.100 0.000 1.046 493 D HN 0.443 nan 8.370 nan 0.000 0.498 494 T N 0.150 114.669 114.554 -0.058 0.000 3.244 494 T HA 0.153 4.502 4.350 -0.002 0.000 0.254 494 T C 1.005 175.675 174.700 -0.049 0.000 1.024 494 T CA -0.400 61.666 62.100 -0.056 0.000 0.920 494 T CB -0.325 68.517 68.868 -0.043 0.000 1.042 494 T HN 0.215 nan 8.240 nan 0.000 0.572 495 S N 0.883 116.551 115.700 -0.052 0.000 2.602 495 S HA 0.436 4.905 4.470 -0.002 0.000 0.257 495 S C 0.910 175.482 174.600 -0.047 0.000 1.250 495 S CA -0.192 57.984 58.200 -0.040 0.000 0.986 495 S CB 0.636 63.817 63.200 -0.032 0.000 1.040 495 S HN 0.261 nan 8.310 nan 0.000 0.562 496 S N -1.492 114.188 115.700 -0.034 0.000 2.612 496 S HA 0.219 4.688 4.470 -0.002 0.000 0.278 496 S C -0.420 174.165 174.600 -0.025 0.000 1.082 496 S CA -0.274 57.904 58.200 -0.038 0.000 1.185 496 S CB 0.511 63.696 63.200 -0.025 0.000 1.077 496 S HN 0.523 nan 8.310 nan 0.000 0.585 497 V N 3.527 123.443 119.914 0.004 0.000 2.356 497 V HA 0.383 4.502 4.120 -0.002 0.000 0.258 497 V C -0.024 176.144 176.094 0.125 0.000 1.065 497 V CA -0.291 62.039 62.300 0.050 0.000 0.935 497 V CB -0.903 30.948 31.823 0.046 0.000 1.061 497 V HN 0.562 nan 8.190 nan 0.000 0.484 498 F N 3.839 123.741 119.950 -0.080 0.000 2.866 498 F HA -0.225 4.301 4.527 -0.002 0.000 0.254 498 F C 0.799 176.523 175.800 -0.127 0.000 1.009 498 F CA 0.390 58.333 58.000 -0.095 0.000 0.907 498 F CB -0.359 38.601 39.000 -0.067 0.000 0.859 498 F HN 0.684 nan 8.300 nan 0.000 0.842 499 N N 1.523 120.133 118.700 -0.149 0.000 2.508 499 N HA 0.078 4.817 4.740 -0.002 0.000 0.253 499 N C 1.342 176.643 175.510 -0.350 0.000 1.145 499 N CA 0.719 53.655 53.050 -0.189 0.000 0.973 499 N CB 0.735 39.115 38.487 -0.178 0.000 1.305 499 N HN 0.512 nan 8.380 nan 0.000 0.506 500 T N -0.174 114.158 114.554 -0.370 0.000 2.904 500 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 500 T C 1.390 175.477 174.700 -1.021 0.000 1.059 500 T CA 0.916 62.593 62.100 -0.706 0.000 1.137 500 T CB -0.093 68.392 68.868 -0.638 0.000 0.879 500 T HN 0.334 nan 8.240 nan 0.000 0.467 501 D N 1.246 121.252 120.400 -0.657 0.000 2.133 501 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 501 D C 1.914 177.838 176.300 -0.628 0.000 0.997 501 D CA 1.113 54.762 54.000 -0.585 0.000 0.840 501 D CB -0.470 40.151 40.800 -0.298 0.000 0.947 501 D HN 0.350 nan 8.370 nan 0.000 0.452 502 L N 0.104 121.039 121.223 -0.481 0.000 2.056 502 L HA -0.013 4.326 4.340 -0.002 0.000 0.207 502 L C 2.102 178.701 176.870 -0.451 0.000 1.078 502 L CA 1.432 56.031 54.840 -0.401 0.000 0.749 502 L CB -0.749 41.131 42.059 -0.298 0.000 0.901 502 L HN 0.182 nan 8.230 nan 0.000 0.433 503 L N -1.213 119.684 121.223 -0.542 0.000 1.970 503 L HA -0.299 4.040 4.340 -0.002 0.000 0.212 503 L C 2.624 179.264 176.870 -0.382 0.000 1.071 503 L CA 1.991 56.462 54.840 -0.616 0.000 0.751 503 L CB -1.100 40.587 42.059 -0.620 0.000 0.889 503 L HN 0.307 nan 8.230 nan 0.000 0.432 504 Y N -0.505 119.444 120.300 -0.584 0.000 2.446 504 Y HA -0.259 4.290 4.550 -0.002 0.000 0.287 504 Y C 2.725 178.177 175.900 -0.747 0.000 1.159 504 Y CA 0.589 58.284 58.100 -0.676 0.000 1.297 504 Y CB -0.652 37.181 38.460 -1.046 0.000 0.974 504 Y HN 0.286 nan 8.280 nan 0.000 0.557 505 T N 0.541 114.792 114.554 -0.504 0.000 2.809 505 T HA -0.086 4.263 4.350 -0.002 0.000 0.260 505 T C 1.812 176.509 174.700 -0.006 0.000 1.039 505 T CA 1.062 63.013 62.100 -0.248 0.000 1.141 505 T CB -0.264 68.447 68.868 -0.262 0.000 0.869 505 T HN 0.261 nan 8.240 nan 0.000 0.437 506 I N 1.162 121.684 120.570 -0.079 0.000 2.286 506 I HA -0.144 4.024 4.170 -0.002 0.000 0.248 506 I C 2.518 178.646 176.117 0.019 0.000 1.115 506 I CA 1.289 62.587 61.300 -0.004 0.000 1.392 506 I CB -0.484 37.591 38.000 0.126 0.000 1.065 506 I HN 0.327 nan 8.210 nan 0.000 0.418 507 E N 0.874 121.138 120.200 0.107 0.000 2.031 507 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 507 E C 2.173 178.843 176.600 0.117 0.000 0.994 507 E CA 1.262 57.786 56.400 0.208 0.000 0.800 507 E CB -0.297 29.497 29.700 0.155 0.000 0.752 507 E HN 0.282 nan 8.360 nan 0.000 0.447 508 L N 1.147 122.443 121.223 0.123 0.000 2.083 508 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 508 L C 2.187 178.972 176.870 -0.142 0.000 1.083 508 L CA 2.065 56.986 54.840 0.134 0.000 0.752 508 L CB -0.834 41.465 42.059 0.399 0.000 0.899 508 L HN 0.128 nan 8.230 nan 0.000 0.433 509 G N -1.615 107.045 108.800 -0.233 0.000 2.440 509 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 509 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 509 G C 1.428 176.029 174.900 -0.499 0.000 1.154 509 G CA 1.069 45.778 45.100 -0.652 0.000 0.767 509 G HN 0.560 nan 8.290 nan 0.000 0.552 510 H N 0.207 119.223 119.070 -0.090 0.000 2.431 510 H HA 0.049 4.604 4.556 -0.002 0.000 0.295 510 H C 2.854 178.140 175.328 -0.071 0.000 1.038 510 H CA 0.817 56.826 56.048 -0.065 0.000 1.360 510 H CB -0.725 29.031 29.762 -0.009 0.000 1.433 510 H HN 0.355 nan 8.280 nan 0.000 0.536 511 G N 0.742 109.577 108.800 0.060 0.000 2.527 511 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.219 511 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.219 511 G C 1.686 176.564 174.900 -0.038 0.000 1.117 511 G CA 0.349 45.464 45.100 0.025 0.000 0.759 511 G HN 0.246 nan 8.290 nan 0.000 0.556 512 L N -0.199 120.963 121.223 -0.103 0.000 2.189 512 L HA 0.086 4.425 4.340 -0.002 0.000 0.199 512 L C 2.563 179.378 176.870 -0.092 0.000 1.074 512 L CA 0.340 55.099 54.840 -0.135 0.000 0.783 512 L CB -0.401 41.501 42.059 -0.261 0.000 0.955 512 L HN 0.035 nan 8.230 nan 0.000 0.460 513 N N 0.331 118.982 118.700 -0.082 0.000 2.069 513 N HA -0.156 4.583 4.740 -0.002 0.000 0.191 513 N C 1.840 177.342 175.510 -0.014 0.000 1.031 513 N CA 1.427 54.456 53.050 -0.034 0.000 0.852 513 N CB -0.420 38.060 38.487 -0.012 0.000 1.018 513 N HN 0.125 nan 8.380 nan 0.000 0.423 514 V N 1.871 121.778 119.914 -0.012 0.000 2.427 514 V HA -0.124 3.995 4.120 -0.002 0.000 0.248 514 V C 2.506 178.589 176.094 -0.018 0.000 1.051 514 V CA 1.509 63.800 62.300 -0.014 0.000 1.048 514 V CB -0.994 30.822 31.823 -0.012 0.000 0.666 514 V HN 0.275 nan 8.190 nan 0.000 0.456 515 A N -0.103 122.698 122.820 -0.031 0.000 2.084 515 A HA -0.265 4.054 4.320 -0.002 0.000 0.221 515 A C 2.137 179.687 177.584 -0.057 0.000 1.161 515 A CA 1.938 53.940 52.037 -0.058 0.000 0.653 515 A CB -0.430 18.516 19.000 -0.090 0.000 0.802 515 A HN 0.685 nan 8.150 nan 0.000 0.457 516 E N -0.925 119.260 120.200 -0.025 0.000 2.107 516 E HA -0.137 4.211 4.350 -0.002 0.000 0.191 516 E C 1.717 178.353 176.600 0.060 0.000 0.982 516 E CA 1.210 57.623 56.400 0.021 0.000 0.809 516 E CB -0.313 29.445 29.700 0.098 0.000 0.756 516 E HN 0.699 nan 8.360 nan 0.000 0.459 517 C N 0.597 119.915 119.300 0.031 0.000 2.522 517 C HA 0.087 4.546 4.460 -0.002 0.000 0.271 517 C C 2.148 177.125 174.990 -0.021 0.000 1.425 517 C CA 0.292 59.319 59.018 0.014 0.000 1.751 517 C CB -0.874 26.854 27.740 -0.021 0.000 1.775 517 C HN 0.411 nan 8.230 nan 0.000 0.557 518 M N 0.036 119.622 119.600 -0.023 0.000 2.465 518 M HA 0.158 4.637 4.480 -0.002 0.000 0.249 518 M C 2.076 178.354 176.300 -0.037 0.000 1.130 518 M CA 0.674 55.961 55.300 -0.023 0.000 1.067 518 M CB -0.043 32.577 32.600 0.035 0.000 1.394 518 M HN 0.353 nan 8.290 nan 0.000 0.483 519 A N -0.817 121.967 122.820 -0.059 0.000 1.984 519 A HA 0.074 4.393 4.320 -0.002 0.000 0.203 519 A C 1.815 179.349 177.584 -0.084 0.000 1.292 519 A CA 0.331 52.312 52.037 -0.092 0.000 0.782 519 A CB -0.392 18.511 19.000 -0.161 0.000 0.924 519 A HN 0.278 nan 8.150 nan 0.000 0.475 520 H N 0.640 119.682 119.070 -0.047 0.000 2.326 520 H HA -0.033 4.522 4.556 -0.002 0.000 0.301 520 H C 2.384 177.680 175.328 -0.053 0.000 1.081 520 H CA 1.860 57.886 56.048 -0.037 0.000 1.334 520 H CB -0.105 29.640 29.762 -0.028 0.000 1.385 520 H HN 0.446 nan 8.280 nan 0.000 0.504 521 S N 0.417 116.141 115.700 0.040 0.000 2.387 521 S HA -0.046 4.423 4.470 -0.002 0.000 0.226 521 S C 2.443 176.944 174.600 -0.166 0.000 1.026 521 S CA 0.690 58.854 58.200 -0.060 0.000 0.972 521 S CB -0.201 62.926 63.200 -0.121 0.000 0.814 521 S HN 0.516 nan 8.310 nan 0.000 0.477 522 A N 1.700 124.402 122.820 -0.197 0.000 1.883 522 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 522 A C 2.130 179.587 177.584 -0.211 0.000 1.186 522 A CA 2.002 53.846 52.037 -0.321 0.000 0.624 522 A CB -0.690 18.239 19.000 -0.118 0.000 0.822 522 A HN 0.422 nan 8.150 nan 0.000 0.444 523 M N 0.121 119.685 119.600 -0.059 0.000 2.084 523 M HA -0.085 4.394 4.480 -0.002 0.000 0.259 523 M C 2.259 178.567 176.300 0.013 0.000 1.072 523 M CA 2.019 57.323 55.300 0.007 0.000 1.107 523 M CB -0.810 31.807 32.600 0.028 0.000 1.299 523 M HN 0.394 nan 8.290 nan 0.000 0.413 524 A N -0.452 122.391 122.820 0.039 0.000 1.986 524 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 524 A C 1.733 179.348 177.584 0.052 0.000 1.171 524 A CA 1.309 53.405 52.037 0.097 0.000 0.640 524 A CB -0.887 18.215 19.000 0.171 0.000 0.811 524 A HN 0.546 nan 8.150 nan 0.000 0.451 525 R N 1.058 121.489 120.500 -0.116 0.000 2.441 525 R HA 0.123 4.462 4.340 -0.002 0.000 0.300 525 R C -0.820 175.215 176.300 -0.443 0.000 1.284 525 R CA -0.024 55.842 56.100 -0.390 0.000 1.069 525 R CB -0.219 29.848 30.300 -0.389 0.000 1.087 525 R HN 0.254 nan 8.270 nan 0.000 0.519 526 K N 5.167 125.164 120.400 -0.672 0.000 2.111 526 K HA 0.022 4.340 4.320 -0.002 0.000 0.249 526 K C -0.602 175.762 176.600 -0.393 0.000 1.157 526 K CA 0.019 56.112 56.287 -0.323 0.000 1.048 526 K CB 0.186 32.669 32.500 -0.027 0.000 1.498 526 K HN 0.726 nan 8.250 nan 0.000 0.344 527 E N -1.129 118.933 120.200 -0.231 0.000 2.299 527 E HA 0.277 4.626 4.350 -0.002 0.000 0.260 527 E C -1.354 175.241 176.600 -0.009 0.000 1.288 527 E CA -1.095 55.239 56.400 -0.110 0.000 0.904 527 E CB 0.597 30.206 29.700 -0.152 0.000 1.562 527 E HN -0.009 nan 8.360 nan 0.000 0.462 528 S N -0.392 115.319 115.700 0.018 0.000 2.647 528 S HA 0.692 5.161 4.470 -0.002 0.000 0.300 528 S C -1.118 173.526 174.600 0.073 0.000 1.129 528 S CA -0.690 57.520 58.200 0.016 0.000 1.029 528 S CB 1.119 64.300 63.200 -0.031 0.000 1.007 528 S HN 0.429 nan 8.310 nan 0.000 0.484 529 R N 1.193 121.775 120.500 0.135 0.000 2.536 529 R HA 0.521 4.860 4.340 -0.002 0.000 0.269 529 R C 0.530 176.870 176.300 0.066 0.000 1.113 529 R CA 0.258 56.421 56.100 0.106 0.000 0.948 529 R CB 1.560 31.945 30.300 0.141 0.000 1.237 529 R HN 0.937 nan 8.270 nan 0.000 0.441 530 G N 1.874 110.658 108.800 -0.028 0.000 2.622 530 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.307 530 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.307 530 G C 0.692 175.622 174.900 0.050 0.000 1.226 530 G CA 0.651 45.700 45.100 -0.085 0.000 0.997 530 G HN 0.764 nan 8.290 nan 0.000 0.551 531 A N -0.438 122.477 122.820 0.159 0.000 2.169 531 A HA 0.397 4.716 4.320 -0.002 0.000 0.212 531 A C 1.078 178.860 177.584 0.329 0.000 1.153 531 A CA 1.861 54.054 52.037 0.260 0.000 0.756 531 A CB -0.204 18.982 19.000 0.310 0.000 0.813 531 A HN 1.469 nan 8.150 nan 0.000 0.471 532 H N 0.597 119.874 119.070 0.345 0.000 2.623 532 H HA 0.517 5.072 4.556 -0.002 0.000 0.299 532 H C -0.556 174.858 175.328 0.142 0.000 1.052 532 H CA -0.250 55.933 56.048 0.225 0.000 1.231 532 H CB 0.154 30.046 29.762 0.217 0.000 1.389 532 H HN 0.187 nan 8.280 nan 0.000 0.469 533 Q N 4.235 123.868 119.800 -0.278 0.000 2.375 533 Q HA 0.454 4.793 4.340 -0.002 0.000 0.271 533 Q C -0.562 175.232 176.000 -0.343 0.000 1.074 533 Q CA -0.984 54.681 55.803 -0.230 0.000 0.808 533 Q CB 2.752 31.433 28.738 -0.095 0.000 1.327 533 Q HN 0.727 nan 8.270 nan 0.000 0.441 534 R N 0.471 120.817 120.500 -0.257 0.000 2.778 534 R HA 0.642 4.981 4.340 -0.002 0.000 0.277 534 R C 0.861 177.102 176.300 -0.099 0.000 0.977 534 R CA -0.168 55.816 56.100 -0.193 0.000 0.950 534 R CB 0.878 31.083 30.300 -0.157 0.000 1.165 534 R HN 0.497 nan 8.270 nan 0.000 0.474 535 L N 0.483 121.663 121.223 -0.072 0.000 2.556 535 L HA 0.131 4.470 4.340 -0.002 0.000 0.226 535 L C 0.714 177.566 176.870 -0.030 0.000 1.089 535 L CA 0.422 55.235 54.840 -0.045 0.000 0.864 535 L CB -0.639 41.397 42.059 -0.039 0.000 1.067 535 L HN 0.770 nan 8.230 nan 0.000 0.477 536 D N 0.312 120.696 120.400 -0.027 0.000 2.414 536 D HA -0.004 4.635 4.640 -0.002 0.000 0.242 536 D C -0.149 176.147 176.300 -0.008 0.000 1.129 536 D CA -0.401 53.592 54.000 -0.013 0.000 0.885 536 D CB 0.936 41.732 40.800 -0.007 0.000 1.198 536 D HN 0.570 nan 8.370 nan 0.000 0.437 537 E N 0.213 120.412 120.200 -0.002 0.000 2.480 537 E HA 0.232 4.581 4.350 -0.002 0.000 0.258 537 E C 0.822 177.428 176.600 0.010 0.000 0.984 537 E CA 0.634 57.036 56.400 0.003 0.000 0.930 537 E CB -0.042 29.660 29.700 0.004 0.000 0.936 537 E HN 0.773 nan 8.360 nan 0.000 0.466 538 G N 2.941 111.749 108.800 0.013 0.000 2.148 538 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.203 538 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.203 538 G C 0.371 175.286 174.900 0.025 0.000 0.993 538 G CA -0.063 45.052 45.100 0.024 0.000 0.661 538 G HN 0.630 nan 8.290 nan 0.000 0.518 539 C N -0.052 119.253 119.300 0.008 0.000 4.015 539 C HA 0.348 4.807 4.460 -0.002 0.000 0.323 539 C C 2.319 177.298 174.990 -0.018 0.000 1.724 539 C CA 0.891 59.905 59.018 -0.006 0.000 1.828 539 C CB -0.386 27.343 27.740 -0.018 0.000 3.083 539 C HN 0.816 nan 8.230 nan 0.000 0.640 540 T N -1.882 112.663 114.554 -0.015 0.000 3.067 540 T HA 0.044 4.393 4.350 -0.002 0.000 0.261 540 T C 0.294 174.988 174.700 -0.010 0.000 1.110 540 T CA 1.250 63.337 62.100 -0.022 0.000 1.113 540 T CB 0.623 69.479 68.868 -0.020 0.000 0.917 540 T HN 0.432 nan 8.240 nan 0.000 0.499 541 E N 0.813 121.014 120.200 0.002 0.000 2.264 541 E HA 0.540 4.889 4.350 -0.002 0.000 0.260 541 E C -0.426 176.187 176.600 0.022 0.000 0.961 541 E CA -1.188 55.217 56.400 0.009 0.000 0.834 541 E CB 1.295 31.000 29.700 0.008 0.000 1.230 541 E HN 0.225 nan 8.360 nan 0.000 0.412 542 R N 1.263 121.777 120.500 0.024 0.000 2.442 542 R HA 0.128 4.467 4.340 -0.002 0.000 0.291 542 R C -1.031 175.290 176.300 0.035 0.000 1.069 542 R CA 0.053 56.175 56.100 0.036 0.000 1.022 542 R CB 0.342 30.660 30.300 0.031 0.000 0.976 542 R HN 0.371 nan 8.270 nan 0.000 0.443 543 D N 2.522 122.960 120.400 0.062 0.000 2.471 543 D HA 0.148 4.787 4.640 -0.002 0.000 0.245 543 D C -0.678 175.662 176.300 0.067 0.000 1.116 543 D CA -0.569 53.473 54.000 0.070 0.000 0.853 543 D CB 1.428 42.302 40.800 0.124 0.000 1.123 543 D HN 0.447 nan 8.370 nan 0.000 0.540 544 D N 2.730 123.136 120.400 0.011 0.000 2.339 544 D HA 0.029 4.668 4.640 -0.002 0.000 0.217 544 D C 1.651 177.940 176.300 -0.018 0.000 1.050 544 D CA 0.261 54.252 54.000 -0.015 0.000 0.856 544 D CB 0.912 41.660 40.800 -0.087 0.000 0.922 544 D HN 0.247 nan 8.370 nan 0.000 0.518 545 V N 0.634 120.543 119.914 -0.009 0.000 2.575 545 V HA 0.000 4.119 4.120 -0.002 0.000 0.242 545 V C 1.825 177.873 176.094 -0.076 0.000 1.045 545 V CA 0.882 63.161 62.300 -0.035 0.000 1.065 545 V CB 0.019 31.825 31.823 -0.030 0.000 0.717 545 V HN 0.143 nan 8.190 nan 0.000 0.467 546 N N -0.924 117.724 118.700 -0.088 0.000 2.510 546 N HA 0.161 4.900 4.740 -0.002 0.000 0.186 546 N C 0.647 175.860 175.510 -0.495 0.000 1.051 546 N CA 0.563 53.433 53.050 -0.301 0.000 0.877 546 N CB 0.521 38.791 38.487 -0.362 0.000 1.183 546 N HN 0.429 nan 8.380 nan 0.000 0.443 547 F N 1.021 120.945 119.950 -0.043 0.000 2.923 547 F HA 0.303 4.829 4.527 -0.002 0.000 0.314 547 F C 0.687 176.484 175.800 -0.005 0.000 1.196 547 F CA -0.361 57.623 58.000 -0.026 0.000 1.320 547 F CB 0.428 39.441 39.000 0.023 0.000 0.953 547 F HN -0.142 nan 8.300 nan 0.000 0.505 548 L N 2.482 123.742 121.223 0.062 0.000 2.939 548 L HA 0.205 4.544 4.340 -0.002 0.000 0.239 548 L C 0.472 177.339 176.870 -0.006 0.000 1.325 548 L CA 0.129 54.993 54.840 0.040 0.000 1.170 548 L CB -1.598 40.471 42.059 0.016 0.000 1.538 548 L HN 0.150 nan 8.230 nan 0.000 0.452 549 K N -2.453 117.967 120.400 0.034 0.000 2.378 549 K HA 0.530 4.849 4.320 -0.002 0.000 0.244 549 K C -0.817 175.819 176.600 0.061 0.000 1.039 549 K CA -0.968 55.352 56.287 0.055 0.000 0.863 549 K CB 1.452 34.035 32.500 0.138 0.000 1.326 549 K HN -0.074 nan 8.250 nan 0.000 0.460 550 H N -0.031 119.238 119.070 0.331 0.000 2.567 550 H HA 0.332 4.887 4.556 -0.002 0.000 0.345 550 H C -0.532 174.852 175.328 0.094 0.000 1.169 550 H CA -0.526 55.653 56.048 0.219 0.000 1.227 550 H CB 2.255 32.095 29.762 0.131 0.000 1.607 550 H HN 0.561 nan 8.280 nan 0.000 0.534 551 T N 3.216 117.844 114.554 0.123 0.000 2.867 551 T HA 0.537 4.886 4.350 -0.002 0.000 0.282 551 T C 0.173 174.810 174.700 -0.105 0.000 1.000 551 T CA -0.703 61.316 62.100 -0.134 0.000 1.042 551 T CB 0.625 69.434 68.868 -0.097 0.000 0.973 551 T HN 0.231 nan 8.240 nan 0.000 0.465 552 L N 1.737 122.876 121.223 -0.139 0.000 2.408 552 L HA 0.840 5.179 4.340 -0.002 0.000 0.268 552 L C -0.392 176.483 176.870 0.009 0.000 0.986 552 L CA -1.329 53.461 54.840 -0.083 0.000 0.820 552 L CB 1.937 44.011 42.059 0.025 0.000 1.303 552 L HN 0.676 nan 8.230 nan 0.000 0.411 553 A N 2.604 125.330 122.820 -0.156 0.000 2.330 553 A HA 0.892 5.211 4.320 -0.002 0.000 0.313 553 A C -1.337 176.232 177.584 -0.025 0.000 1.124 553 A CA -0.285 51.760 52.037 0.014 0.000 0.774 553 A CB 0.607 19.582 19.000 -0.041 0.000 1.198 553 A HN 0.452 nan 8.150 nan 0.000 0.465 554 F N 1.162 121.062 119.950 -0.082 0.000 2.496 554 F HA 0.601 5.127 4.527 -0.002 0.000 0.341 554 F C 0.215 175.975 175.800 -0.066 0.000 1.134 554 F CA -1.076 56.885 58.000 -0.066 0.000 0.968 554 F CB 1.603 40.568 39.000 -0.058 0.000 1.205 554 F HN 0.660 nan 8.300 nan 0.000 0.436 555 R N 2.669 123.227 120.500 0.096 0.000 2.254 555 R HA 0.368 4.707 4.340 -0.002 0.000 0.318 555 R C -0.533 175.781 176.300 0.023 0.000 1.031 555 R CA -0.244 55.877 56.100 0.035 0.000 0.905 555 R CB 0.458 30.763 30.300 0.008 0.000 1.050 555 R HN 0.549 nan 8.270 nan 0.000 0.456 556 D N 2.877 123.281 120.400 0.006 0.000 2.411 556 D HA 0.117 4.756 4.640 -0.002 0.000 0.251 556 D C 0.840 177.137 176.300 -0.004 0.000 1.201 556 D CA 0.219 54.218 54.000 -0.001 0.000 0.996 556 D CB 1.135 41.928 40.800 -0.012 0.000 1.101 556 D HN 0.680 nan 8.370 nan 0.000 0.504 557 A N 0.761 123.578 122.820 -0.005 0.000 1.972 557 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 557 A C 1.511 179.096 177.584 0.001 0.000 1.169 557 A CA 1.647 53.682 52.037 -0.003 0.000 0.635 557 A CB -0.360 18.639 19.000 -0.002 0.000 0.810 557 A HN 0.638 nan 8.150 nan 0.000 0.446 558 D N -1.643 118.757 120.400 0.000 0.000 2.137 558 D HA 0.166 4.805 4.640 -0.002 0.000 0.202 558 D C 1.252 177.557 176.300 0.008 0.000 0.970 558 D CA 1.252 55.255 54.000 0.004 0.000 0.837 558 D CB -0.427 40.373 40.800 0.000 0.000 0.981 558 D HN 0.870 nan 8.370 nan 0.000 0.475 559 G N 0.948 109.751 108.800 0.005 0.000 2.192 559 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.152 559 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.152 559 G C 0.082 174.987 174.900 0.008 0.000 1.057 559 G CA 0.019 45.126 45.100 0.011 0.000 0.748 559 G HN 0.610 nan 8.290 nan 0.000 0.488 560 T N -1.859 112.687 114.554 -0.013 0.000 2.918 560 T HA 0.694 5.043 4.350 -0.002 0.000 0.286 560 T C -0.049 174.602 174.700 -0.083 0.000 1.026 560 T CA -0.393 61.682 62.100 -0.043 0.000 1.031 560 T CB 2.313 71.153 68.868 -0.047 0.000 1.046 560 T HN 0.179 nan 8.240 nan 0.000 0.479 561 T N 2.588 117.024 114.554 -0.195 0.000 2.811 561 T HA 0.363 4.712 4.350 -0.002 0.000 0.309 561 T C 0.137 174.720 174.700 -0.194 0.000 1.005 561 T CA -0.519 61.440 62.100 -0.236 0.000 0.955 561 T CB 0.035 68.594 68.868 -0.514 0.000 0.970 561 T HN 0.563 nan 8.240 nan 0.000 0.496 562 R N 4.013 124.459 120.500 -0.089 0.000 2.349 562 R HA 0.652 4.991 4.340 -0.002 0.000 0.299 562 R C -0.810 175.467 176.300 -0.039 0.000 1.027 562 R CA -0.454 55.585 56.100 -0.101 0.000 0.958 562 R CB 0.487 30.698 30.300 -0.148 0.000 1.047 562 R HN 0.536 nan 8.270 nan 0.000 0.468 563 L N 1.980 123.151 121.223 -0.088 0.000 2.257 563 L HA 0.653 4.992 4.340 -0.002 0.000 0.257 563 L C -0.425 176.369 176.870 -0.126 0.000 1.033 563 L CA -0.954 53.858 54.840 -0.046 0.000 0.835 563 L CB 2.371 44.366 42.059 -0.107 0.000 1.398 563 L HN 0.733 nan 8.230 nan 0.000 0.429 564 E N -0.996 119.117 120.200 -0.145 0.000 2.449 564 E HA 0.537 4.886 4.350 -0.002 0.000 0.278 564 E C -2.087 174.329 176.600 -0.305 0.000 1.059 564 E CA -0.736 55.609 56.400 -0.092 0.000 0.854 564 E CB 2.736 32.440 29.700 0.006 0.000 1.465 564 E HN 0.329 nan 8.360 nan 0.000 0.462 565 Y N -0.349 120.011 120.300 0.100 0.000 2.433 565 Y HA 0.502 5.051 4.550 -0.002 0.000 0.337 565 Y C -0.516 175.445 175.900 0.102 0.000 1.026 565 Y CA -0.675 57.491 58.100 0.109 0.000 1.037 565 Y CB 2.458 40.959 38.460 0.069 0.000 1.245 565 Y HN 0.229 nan 8.280 nan 0.000 0.443 566 S N 1.741 117.605 115.700 0.274 0.000 2.568 566 S HA 0.376 4.845 4.470 -0.002 0.000 0.302 566 S C -0.962 173.773 174.600 0.224 0.000 1.082 566 S CA -1.056 57.265 58.200 0.203 0.000 1.009 566 S CB 1.360 64.651 63.200 0.152 0.000 1.069 566 S HN 0.532 nan 8.310 nan 0.000 0.500 567 D N 1.002 121.499 120.400 0.162 0.000 2.361 567 D HA 0.233 4.872 4.640 -0.002 0.000 0.239 567 D C -0.484 175.933 176.300 0.196 0.000 1.200 567 D CA 0.136 54.224 54.000 0.146 0.000 0.915 567 D CB 0.859 41.718 40.800 0.097 0.000 1.170 567 D HN 0.138 nan 8.370 nan 0.000 0.444 568 V N 1.971 121.989 119.914 0.172 0.000 2.347 568 V HA 0.065 4.184 4.120 -0.002 0.000 0.280 568 V C 0.275 176.458 176.094 0.148 0.000 1.021 568 V CA -0.856 61.565 62.300 0.202 0.000 0.847 568 V CB 1.396 33.334 31.823 0.191 0.000 0.990 568 V HN 0.349 nan 8.190 nan 0.000 0.444 569 K N 5.896 126.378 120.400 0.137 0.000 2.395 569 K HA 0.136 4.455 4.320 -0.002 0.000 0.283 569 K C -0.477 176.202 176.600 0.132 0.000 1.068 569 K CA 0.278 56.636 56.287 0.117 0.000 1.039 569 K CB -0.198 32.365 32.500 0.105 0.000 0.924 569 K HN 0.415 nan 8.250 nan 0.000 0.468 570 I N 4.431 125.075 120.570 0.123 0.000 2.428 570 I HA 0.360 4.529 4.170 -0.002 0.000 0.296 570 I C 0.518 176.716 176.117 0.135 0.000 0.985 570 I CA -0.089 61.294 61.300 0.138 0.000 1.260 570 I CB 1.061 39.134 38.000 0.122 0.000 1.389 570 I HN 0.923 nan 8.210 nan 0.000 0.484 571 T N 0.000 114.650 114.554 0.161 0.000 3.816 571 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 571 T CA 0.000 62.198 62.100 0.163 0.000 1.349 571 T CB 0.000 68.978 68.868 0.183 0.000 0.612 571 T HN 0.000 nan 8.240 nan 0.000 0.658