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 1xxh_1_F DATA FIRST_RESID 2 DATA SEQUENCE IRLYPEQLRA QLNEGLRAAY LLLGNDPLLL QESQDAVRQV AAAQGFEEHH DATA SEQUENCE TFSIDPNTDW NAIFSLCQAX SLFASRQTLL LLLPENGPNA AINEQLLTLT DATA SEQUENCE GLLHDDLLLI VRGNKLSKAQ ENAAWFTALA NRSVQVTCQT PEQAQLPRWV DATA SEQUENCE AARAKQLNLE LDDAANQVLC YCYEGNLLAL AQALERLSLL WPDGKLTLPR DATA SEQUENCE VEQAVNDAAH FTPFHWVDAL LXGKSKRALH ILQQLRLEGS EPVILLRTLQ DATA SEQUENCE RELLLLVNLK RQSAHTPLRA LFDKHRVWQN RRGXXGEALN RLSQTQLRQA DATA SEQUENCE VQLLTRTELT LKQDYGQSVW AELEGLSLLL CHKPLAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.101 176.117 -0.027 0.000 1.063 2 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 2 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 3 R N 5.468 125.949 120.500 -0.032 0.000 2.267 3 R HA 0.708 5.048 4.340 -0.000 0.000 0.319 3 R C -0.912 175.352 176.300 -0.061 0.000 1.067 3 R CA -0.388 55.684 56.100 -0.046 0.000 0.936 3 R CB 0.891 31.161 30.300 -0.050 0.000 1.006 3 R HN 0.472 nan 8.270 nan 0.000 0.452 4 L N 0.090 121.266 121.223 -0.079 0.000 2.502 4 L HA 0.554 4.894 4.340 -0.000 0.000 0.253 4 L C -1.236 175.557 176.870 -0.129 0.000 1.070 4 L CA -1.261 53.538 54.840 -0.068 0.000 0.871 4 L CB 0.300 42.376 42.059 0.028 0.000 1.487 4 L HN 0.229 nan 8.230 nan 0.000 0.408 5 Y N -0.225 120.105 120.300 0.049 0.000 2.376 5 Y HA 0.506 5.056 4.550 -0.000 0.000 0.325 5 Y C -1.661 174.270 175.900 0.051 0.000 1.199 5 Y CA -1.572 56.561 58.100 0.055 0.000 1.206 5 Y CB 1.142 39.638 38.460 0.061 0.000 1.229 5 Y HN 0.509 nan 8.280 nan 0.000 0.480 6 P HA -0.165 nan 4.420 nan 0.000 0.224 6 P C 0.324 177.696 177.300 0.121 0.000 1.142 6 P CA 1.612 64.807 63.100 0.159 0.000 0.778 6 P CB 0.281 32.092 31.700 0.185 0.000 0.764 7 E N -1.054 119.231 120.200 0.142 0.000 2.299 7 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 7 E C 1.483 178.117 176.600 0.057 0.000 0.998 7 E CA 0.644 57.085 56.400 0.068 0.000 0.851 7 E CB -0.129 29.595 29.700 0.041 0.000 0.795 7 E HN 0.452 nan 8.360 nan 0.000 0.492 8 Q N -0.128 119.725 119.800 0.089 0.000 2.247 8 Q HA 0.123 4.463 4.340 -0.000 0.000 0.211 8 Q C 1.547 177.579 176.000 0.053 0.000 0.861 8 Q CA -0.142 55.702 55.803 0.068 0.000 0.949 8 Q CB 0.428 29.221 28.738 0.092 0.000 1.115 8 Q HN 0.127 nan 8.270 nan 0.000 0.507 9 L N 1.193 122.441 121.223 0.042 0.000 2.056 9 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 9 L C 2.296 179.161 176.870 -0.008 0.000 1.078 9 L CA 1.840 56.687 54.840 0.011 0.000 0.749 9 L CB -0.184 41.857 42.059 -0.030 0.000 0.901 9 L HN 0.010 nan 8.230 nan 0.000 0.433 10 R N 0.048 120.542 120.500 -0.010 0.000 2.152 10 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 10 R C 1.976 178.277 176.300 0.002 0.000 1.117 10 R CA 1.498 57.589 56.100 -0.014 0.000 0.981 10 R CB -0.605 29.686 30.300 -0.015 0.000 0.870 10 R HN 0.509 nan 8.270 nan 0.000 0.451 11 A N -0.306 122.522 122.820 0.013 0.000 1.935 11 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 11 A C 1.999 179.600 177.584 0.029 0.000 1.178 11 A CA 0.957 53.005 52.037 0.019 0.000 0.640 11 A CB -0.394 18.619 19.000 0.021 0.000 0.825 11 A HN 0.380 nan 8.150 nan 0.000 0.447 12 Q N -0.506 119.319 119.800 0.040 0.000 2.187 12 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 12 Q C 1.637 177.681 176.000 0.073 0.000 0.957 12 Q CA 0.957 56.796 55.803 0.060 0.000 0.857 12 Q CB -0.193 28.595 28.738 0.083 0.000 0.929 12 Q HN 0.468 nan 8.270 nan 0.000 0.453 13 L N 1.432 122.689 121.223 0.057 0.000 2.465 13 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 13 L C 1.309 178.206 176.870 0.046 0.000 1.145 13 L CA 0.970 55.843 54.840 0.055 0.000 0.834 13 L CB -0.232 41.820 42.059 -0.011 0.000 0.944 13 L HN 0.145 nan 8.230 nan 0.000 0.451 14 N N -1.000 117.722 118.700 0.037 0.000 2.336 14 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 14 N C 1.584 177.116 175.510 0.036 0.000 1.018 14 N CA 0.707 53.776 53.050 0.031 0.000 0.878 14 N CB 0.146 38.646 38.487 0.022 0.000 0.997 14 N HN 0.344 nan 8.380 nan 0.000 0.433 15 E N -0.484 119.739 120.200 0.037 0.000 2.031 15 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 15 E C 0.415 177.038 176.600 0.039 0.000 0.994 15 E CA 0.985 57.405 56.400 0.034 0.000 0.800 15 E CB 0.009 29.728 29.700 0.032 0.000 0.752 15 E HN 0.256 nan 8.360 nan 0.000 0.447 16 G N 0.425 109.256 108.800 0.052 0.000 2.139 16 G HA2 0.295 4.255 3.960 -0.000 0.000 0.315 16 G HA3 0.295 4.255 3.960 -0.000 0.000 0.315 16 G C -1.368 173.577 174.900 0.075 0.000 1.599 16 G CA -1.032 44.102 45.100 0.057 0.000 0.960 16 G HN 0.051 nan 8.290 nan 0.000 0.615 17 L N 2.247 123.528 121.223 0.098 0.000 2.593 17 L HA 0.281 4.621 4.340 -0.000 0.000 0.287 17 L C 0.864 177.771 176.870 0.062 0.000 1.243 17 L CA 0.461 55.380 54.840 0.131 0.000 0.890 17 L CB 0.126 42.269 42.059 0.139 0.000 1.134 17 L HN 0.575 nan 8.230 nan 0.000 0.502 18 R N 3.173 123.663 120.500 -0.015 0.000 2.719 18 R HA 0.547 4.887 4.340 -0.000 0.000 0.233 18 R C 0.849 177.036 176.300 -0.188 0.000 1.257 18 R CA -0.046 55.951 56.100 -0.171 0.000 1.109 18 R CB 0.381 30.460 30.300 -0.367 0.000 1.447 18 R HN 0.811 nan 8.270 nan 0.000 0.537 19 A N 0.789 123.493 122.820 -0.195 0.000 1.824 19 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 19 A C 0.679 178.162 177.584 -0.167 0.000 1.209 19 A CA 1.888 53.842 52.037 -0.140 0.000 0.614 19 A CB -0.459 18.471 19.000 -0.116 0.000 0.852 19 A HN 0.664 nan 8.150 nan 0.000 0.447 20 A N -2.736 119.942 122.820 -0.238 0.000 2.413 20 A HA 0.689 5.009 4.320 -0.000 0.000 0.307 20 A C -1.375 176.017 177.584 -0.320 0.000 1.087 20 A CA -0.456 51.474 52.037 -0.178 0.000 0.750 20 A CB 0.744 19.697 19.000 -0.077 0.000 1.296 20 A HN 0.388 nan 8.150 nan 0.000 0.423 21 Y N 0.375 120.656 120.300 -0.032 0.000 2.393 21 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 21 Y C -0.256 175.643 175.900 -0.002 0.000 0.988 21 Y CA -0.431 57.652 58.100 -0.028 0.000 1.078 21 Y CB 2.151 40.589 38.460 -0.037 0.000 1.203 21 Y HN 0.487 nan 8.280 nan 0.000 0.453 22 L N 5.787 127.109 121.223 0.165 0.000 2.301 22 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 22 L C -0.960 175.986 176.870 0.126 0.000 1.022 22 L CA -0.425 54.496 54.840 0.136 0.000 0.854 22 L CB 0.682 42.805 42.059 0.107 0.000 1.226 22 L HN 0.511 nan 8.230 nan 0.000 0.429 23 L N 5.607 126.896 121.223 0.109 0.000 2.334 23 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 23 L C -0.357 176.560 176.870 0.078 0.000 1.108 23 L CA -0.055 54.831 54.840 0.077 0.000 0.875 23 L CB 0.223 42.312 42.059 0.050 0.000 1.246 23 L HN 0.487 nan 8.230 nan 0.000 0.439 24 L N 3.684 124.953 121.223 0.077 0.000 2.280 24 L HA 0.832 5.172 4.340 -0.000 0.000 0.287 24 L C 0.499 177.398 176.870 0.048 0.000 1.023 24 L CA -0.284 54.601 54.840 0.074 0.000 0.819 24 L CB 1.435 43.551 42.059 0.095 0.000 1.212 24 L HN 0.690 nan 8.230 nan 0.000 0.420 25 G N 1.753 110.577 108.800 0.039 0.000 2.341 25 G HA2 0.043 4.003 3.960 -0.000 0.000 0.299 25 G HA3 0.043 4.003 3.960 -0.000 0.000 0.299 25 G C -0.524 174.384 174.900 0.013 0.000 1.274 25 G CA -0.272 44.844 45.100 0.027 0.000 0.853 25 G HN 0.371 nan 8.290 nan 0.000 0.493 26 N N -0.859 117.840 118.700 -0.001 0.000 2.360 26 N HA 0.069 4.809 4.740 -0.000 0.000 0.211 26 N C -0.179 175.314 175.510 -0.029 0.000 1.147 26 N CA 0.259 53.301 53.050 -0.014 0.000 0.866 26 N CB 0.600 39.076 38.487 -0.018 0.000 1.206 26 N HN 0.438 nan 8.380 nan 0.000 0.478 27 D N 1.816 122.190 120.400 -0.043 0.000 2.346 27 D HA 0.137 4.777 4.640 -0.000 0.000 0.267 27 D C -1.700 174.572 176.300 -0.046 0.000 1.320 27 D CA -1.769 52.189 54.000 -0.071 0.000 0.951 27 D CB 1.281 42.008 40.800 -0.122 0.000 1.079 27 D HN 0.129 nan 8.370 nan 0.000 0.509 28 P HA -0.161 nan 4.420 nan 0.000 0.219 28 P C 1.083 178.375 177.300 -0.013 0.000 1.144 28 P CA 0.539 63.625 63.100 -0.023 0.000 0.806 28 P CB 0.212 31.898 31.700 -0.023 0.000 0.771 29 L N -1.807 119.404 121.223 -0.021 0.000 2.221 29 L HA 0.082 4.421 4.340 -0.000 0.000 0.202 29 L C 1.990 178.883 176.870 0.039 0.000 1.074 29 L CA 1.307 56.155 54.840 0.012 0.000 0.795 29 L CB -0.989 41.083 42.059 0.021 0.000 0.960 29 L HN -0.161 nan 8.230 nan 0.000 0.458 30 L N -0.840 120.397 121.223 0.023 0.000 2.191 30 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 30 L C 2.282 179.180 176.870 0.046 0.000 1.103 30 L CA 1.008 55.887 54.840 0.064 0.000 0.769 30 L CB -0.373 41.715 42.059 0.048 0.000 0.908 30 L HN 0.334 nan 8.230 nan 0.000 0.438 31 L N -1.555 119.681 121.223 0.021 0.000 2.162 31 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 31 L C 2.710 179.582 176.870 0.003 0.000 1.086 31 L CA 0.502 55.350 54.840 0.013 0.000 0.778 31 L CB -0.433 41.631 42.059 0.008 0.000 0.928 31 L HN 0.249 nan 8.230 nan 0.000 0.446 32 Q N 0.466 120.270 119.800 0.005 0.000 1.993 32 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 32 Q C 2.079 178.076 176.000 -0.005 0.000 0.984 32 Q CA 1.778 57.580 55.803 -0.002 0.000 0.837 32 Q CB -0.141 28.600 28.738 0.006 0.000 0.902 32 Q HN 0.502 nan 8.270 nan 0.000 0.423 33 E N -0.224 119.984 120.200 0.014 0.000 2.110 33 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 33 E C 2.084 178.675 176.600 -0.016 0.000 0.988 33 E CA 1.113 57.519 56.400 0.010 0.000 0.804 33 E CB 0.159 29.886 29.700 0.045 0.000 0.745 33 E HN 0.154 nan 8.360 nan 0.000 0.458 34 S N 0.286 115.977 115.700 -0.014 0.000 2.406 34 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 34 S C 1.882 176.419 174.600 -0.105 0.000 1.020 34 S CA 0.849 59.017 58.200 -0.053 0.000 0.965 34 S CB -0.072 63.113 63.200 -0.025 0.000 0.798 34 S HN 0.296 nan 8.310 nan 0.000 0.488 35 Q N 1.031 120.785 119.800 -0.077 0.000 2.083 35 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 35 Q C 0.963 176.894 176.000 -0.115 0.000 0.969 35 Q CA 1.320 57.065 55.803 -0.097 0.000 0.838 35 Q CB -0.068 28.633 28.738 -0.062 0.000 0.900 35 Q HN 0.393 nan 8.270 nan 0.000 0.436 36 D N 0.308 120.657 120.400 -0.084 0.000 2.224 36 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 36 D C 1.653 177.902 176.300 -0.086 0.000 0.965 36 D CA 0.979 54.932 54.000 -0.079 0.000 0.852 36 D CB 0.045 40.817 40.800 -0.046 0.000 0.947 36 D HN 0.394 nan 8.370 nan 0.000 0.494 37 A N 0.824 123.586 122.820 -0.097 0.000 1.902 37 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 37 A C 2.521 180.018 177.584 -0.146 0.000 1.181 37 A CA 1.000 52.974 52.037 -0.105 0.000 0.623 37 A CB -0.595 18.340 19.000 -0.108 0.000 0.818 37 A HN 0.119 nan 8.150 nan 0.000 0.443 38 V N -0.030 119.755 119.914 -0.215 0.000 2.255 38 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 38 V C 2.454 178.436 176.094 -0.187 0.000 1.038 38 V CA 2.002 64.142 62.300 -0.266 0.000 1.008 38 V CB -0.798 30.802 31.823 -0.371 0.000 0.645 38 V HN 0.501 nan 8.190 nan 0.000 0.449 39 R N -0.117 120.270 120.500 -0.189 0.000 2.303 39 R HA -0.167 4.173 4.340 -0.000 0.000 0.225 39 R C 2.239 178.507 176.300 -0.053 0.000 1.114 39 R CA 0.830 56.822 56.100 -0.181 0.000 1.007 39 R CB -0.204 29.918 30.300 -0.297 0.000 0.861 39 R HN 0.545 nan 8.270 nan 0.000 0.471 40 Q N 0.523 120.292 119.800 -0.052 0.000 2.163 40 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 40 Q C 1.789 177.798 176.000 0.015 0.000 0.954 40 Q CA 1.017 56.817 55.803 -0.005 0.000 0.851 40 Q CB 0.456 29.182 28.738 -0.020 0.000 0.928 40 Q HN 0.193 nan 8.270 nan 0.000 0.459 41 V N 0.910 120.818 119.914 -0.010 0.000 2.951 41 V HA -0.059 4.061 4.120 -0.000 0.000 0.255 41 V C 2.181 178.315 176.094 0.067 0.000 1.088 41 V CA 1.237 63.549 62.300 0.021 0.000 1.109 41 V CB -0.254 31.568 31.823 -0.002 0.000 0.724 41 V HN 0.344 nan 8.190 nan 0.000 0.471 42 A N 0.409 123.240 122.820 0.019 0.000 1.843 42 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 42 A C 2.416 180.222 177.584 0.371 0.000 1.202 42 A CA 1.422 53.480 52.037 0.036 0.000 0.607 42 A CB -0.930 17.806 19.000 -0.439 0.000 0.847 42 A HN 0.500 nan 8.150 nan 0.000 0.445 43 A N -0.108 122.871 122.820 0.266 0.000 2.084 43 A HA 0.075 4.395 4.320 -0.000 0.000 0.221 43 A C 2.281 179.980 177.584 0.191 0.000 1.161 43 A CA 2.128 54.323 52.037 0.264 0.000 0.653 43 A CB -0.813 18.318 19.000 0.218 0.000 0.802 43 A HN 1.112 nan 8.150 nan 0.000 0.457 44 A N -1.661 121.258 122.820 0.164 0.000 2.119 44 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 44 A C 2.085 179.744 177.584 0.125 0.000 1.152 44 A CA 1.342 53.448 52.037 0.116 0.000 0.708 44 A CB -0.251 18.802 19.000 0.087 0.000 0.805 44 A HN 0.614 nan 8.150 nan 0.000 0.460 45 Q N -1.266 118.656 119.800 0.203 0.000 2.084 45 Q HA 0.159 4.499 4.340 -0.000 0.000 0.194 45 Q C 1.121 177.146 176.000 0.041 0.000 0.969 45 Q CA 1.470 57.366 55.803 0.155 0.000 0.829 45 Q CB 0.298 29.212 28.738 0.294 0.000 0.904 45 Q HN 0.628 nan 8.270 nan 0.000 0.464 46 G N -0.142 108.676 108.800 0.029 0.000 4.718 46 G HA2 0.037 3.997 3.960 -0.000 0.000 0.221 46 G HA3 0.037 3.997 3.960 -0.000 0.000 0.221 46 G C -0.787 174.027 174.900 -0.144 0.000 0.720 46 G CA -0.575 44.469 45.100 -0.093 0.000 1.094 46 G HN 0.126 nan 8.290 nan 0.000 0.760 47 F N 3.142 123.120 119.950 0.047 0.000 2.567 47 F HA 0.263 4.790 4.527 -0.000 0.000 0.352 47 F C 1.869 177.588 175.800 -0.135 0.000 1.229 47 F CA -0.364 57.657 58.000 0.034 0.000 1.228 47 F CB 0.668 39.743 39.000 0.124 0.000 1.568 47 F HN 0.376 nan 8.300 nan 0.000 0.634 48 E N 0.757 120.953 120.200 -0.007 0.000 2.015 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 48 E C 0.095 176.493 176.600 -0.337 0.000 0.991 48 E CA 0.906 57.226 56.400 -0.133 0.000 0.802 48 E CB -0.151 29.531 29.700 -0.029 0.000 0.759 48 E HN 0.334 nan 8.360 nan 0.000 0.447 49 E N 1.307 121.336 120.200 -0.285 0.000 2.360 49 E HA 0.127 4.477 4.350 -0.000 0.000 0.269 49 E C -0.552 175.851 176.600 -0.327 0.000 1.022 49 E CA 0.220 56.388 56.400 -0.388 0.000 0.887 49 E CB 0.644 29.980 29.700 -0.607 0.000 0.990 49 E HN 0.308 nan 8.360 nan 0.000 0.426 50 H N 1.561 120.526 119.070 -0.176 0.000 2.759 50 H HA 0.407 4.962 4.556 -0.000 0.000 0.354 50 H C -0.607 174.717 175.328 -0.007 0.000 1.074 50 H CA -0.372 55.627 56.048 -0.081 0.000 1.226 50 H CB 0.965 30.718 29.762 -0.015 0.000 1.648 50 H HN 0.484 nan 8.280 nan 0.000 0.529 51 H N 0.762 119.874 119.070 0.071 0.000 2.768 51 H HA 0.551 5.107 4.556 -0.000 0.000 0.371 51 H C -0.481 174.763 175.328 -0.139 0.000 1.151 51 H CA -0.753 55.236 56.048 -0.098 0.000 1.165 51 H CB 2.283 31.987 29.762 -0.097 0.000 1.722 51 H HN 0.466 nan 8.280 nan 0.000 0.543 52 T N 2.411 116.803 114.554 -0.271 0.000 2.903 52 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 52 T C -1.237 173.128 174.700 -0.557 0.000 1.093 52 T CA -0.717 61.263 62.100 -0.200 0.000 1.002 52 T CB 1.143 69.957 68.868 -0.090 0.000 1.127 52 T HN 0.216 nan 8.240 nan 0.000 0.488 53 F N 0.839 120.773 119.950 -0.027 0.000 2.593 53 F HA 0.564 5.091 4.527 -0.000 0.000 0.320 53 F C 0.645 176.412 175.800 -0.055 0.000 1.060 53 F CA -1.198 56.772 58.000 -0.050 0.000 0.940 53 F CB 1.762 40.730 39.000 -0.055 0.000 1.268 53 F HN 0.500 nan 8.300 nan 0.000 0.475 54 S N 1.142 116.915 115.700 0.122 0.000 2.665 54 S HA 0.416 4.886 4.470 -0.000 0.000 0.230 54 S C 0.153 174.769 174.600 0.026 0.000 1.326 54 S CA -0.496 57.727 58.200 0.037 0.000 1.055 54 S CB -0.839 62.357 63.200 -0.007 0.000 1.178 54 S HN 0.593 nan 8.310 nan 0.000 0.489 55 I N 1.245 121.825 120.570 0.018 0.000 3.616 55 I HA 0.039 4.209 4.170 -0.000 0.000 0.306 55 I C 0.530 176.606 176.117 -0.069 0.000 1.232 55 I CA 0.061 61.334 61.300 -0.045 0.000 1.182 55 I CB -0.349 37.607 38.000 -0.073 0.000 1.007 55 I HN 0.437 nan 8.210 nan 0.000 0.479 56 D N 1.338 121.705 120.400 -0.055 0.000 2.324 56 D HA 0.019 4.659 4.640 -0.000 0.000 0.212 56 D C -0.261 175.994 176.300 -0.074 0.000 0.984 56 D CA 0.687 54.651 54.000 -0.059 0.000 0.885 56 D CB -1.001 39.773 40.800 -0.043 0.000 0.996 56 D HN 0.274 nan 8.370 nan 0.000 0.505 57 P HA 0.031 nan 4.420 nan 0.000 0.220 57 P C 0.083 177.284 177.300 -0.165 0.000 1.152 57 P CA 0.738 63.773 63.100 -0.108 0.000 0.812 57 P CB 0.272 31.911 31.700 -0.103 0.000 0.792 58 N N -3.431 115.144 118.700 -0.208 0.000 2.900 58 N HA -0.122 4.618 4.740 -0.000 0.000 0.240 58 N C -0.542 174.641 175.510 -0.545 0.000 0.953 58 N CA 1.303 54.151 53.050 -0.337 0.000 0.950 58 N CB -2.686 35.655 38.487 -0.243 0.000 1.102 58 N HN 0.195 nan 8.380 nan 0.000 0.593 59 T N 2.675 117.013 114.554 -0.360 0.000 2.754 59 T HA 0.217 4.567 4.350 -0.000 0.000 0.282 59 T C -0.287 174.202 174.700 -0.351 0.000 0.923 59 T CA 0.346 62.241 62.100 -0.341 0.000 1.164 59 T CB 0.141 68.900 68.868 -0.182 0.000 0.873 59 T HN 0.180 nan 8.240 nan 0.000 0.537 60 D N 1.736 121.850 120.400 -0.477 0.000 4.303 60 D HA -0.116 4.524 4.640 -0.000 0.000 0.230 60 D C 0.216 176.385 176.300 -0.218 0.000 1.172 60 D CA 0.128 53.980 54.000 -0.246 0.000 1.001 60 D CB -0.713 40.040 40.800 -0.077 0.000 0.641 60 D HN 0.652 nan 8.370 nan 0.000 0.296 61 W N 1.225 122.584 121.300 0.098 0.000 2.595 61 W HA -0.014 4.646 4.660 -0.000 0.000 0.257 61 W C 2.025 178.708 176.519 0.273 0.000 1.267 61 W CA 0.372 57.776 57.345 0.098 0.000 1.300 61 W CB -0.351 29.222 29.460 0.189 0.000 1.120 61 W HN 0.395 nan 8.180 nan 0.000 0.618 62 N N 1.294 120.276 118.700 0.471 0.000 2.364 62 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 62 N C 1.742 177.415 175.510 0.271 0.000 1.022 62 N CA 1.705 54.995 53.050 0.400 0.000 0.883 62 N CB -0.220 38.402 38.487 0.224 0.000 0.965 62 N HN -0.024 nan 8.380 nan 0.000 0.438 63 A N -0.348 122.568 122.820 0.160 0.000 1.930 63 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 63 A C 2.007 179.651 177.584 0.100 0.000 1.176 63 A CA 0.655 52.759 52.037 0.112 0.000 0.632 63 A CB -0.339 18.696 19.000 0.058 0.000 0.819 63 A HN 0.231 nan 8.150 nan 0.000 0.445 64 I N -1.127 119.448 120.570 0.008 0.000 2.163 64 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 64 I C 2.185 178.251 176.117 -0.085 0.000 1.081 64 I CA 1.340 62.553 61.300 -0.145 0.000 1.353 64 I CB -0.771 37.061 38.000 -0.281 0.000 1.054 64 I HN 0.342 nan 8.210 nan 0.000 0.407 65 F N -0.100 119.892 119.950 0.070 0.000 2.095 65 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 65 F C 2.922 178.767 175.800 0.075 0.000 1.104 65 F CA 1.861 59.904 58.000 0.071 0.000 1.232 65 F CB -1.007 38.041 39.000 0.079 0.000 0.987 65 F HN 0.010 nan 8.300 nan 0.000 0.475 66 S N 0.364 116.233 115.700 0.282 0.000 2.387 66 S HA -0.226 4.244 4.470 -0.000 0.000 0.230 66 S C 2.021 176.731 174.600 0.184 0.000 1.035 66 S CA 1.505 59.823 58.200 0.196 0.000 1.014 66 S CB -0.562 62.734 63.200 0.160 0.000 0.836 66 S HN 0.299 nan 8.310 nan 0.000 0.466 67 L N 1.731 123.062 121.223 0.180 0.000 1.973 67 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 67 L C 2.506 179.478 176.870 0.169 0.000 1.073 67 L CA 2.199 57.165 54.840 0.210 0.000 0.746 67 L CB -1.484 40.658 42.059 0.139 0.000 0.891 67 L HN 0.459 nan 8.230 nan 0.000 0.433 68 C N 0.009 119.372 119.300 0.105 0.000 2.391 68 C HA -0.270 4.190 4.460 -0.000 0.000 0.276 68 C C 2.717 177.797 174.990 0.150 0.000 1.191 68 C CA 1.410 60.493 59.018 0.108 0.000 1.808 68 C CB -1.452 26.340 27.740 0.087 0.000 2.095 68 C HN 0.665 nan 8.230 nan 0.000 0.478 69 Q N 0.475 120.373 119.800 0.163 0.000 2.046 69 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 69 Q C 1.602 177.703 176.000 0.169 0.000 0.975 69 Q CA 1.175 57.070 55.803 0.152 0.000 0.836 69 Q CB -0.292 28.532 28.738 0.143 0.000 0.896 69 Q HN 0.776 nan 8.270 nan 0.000 0.428 73 L N 1.067 122.371 121.223 0.136 0.000 2.616 73 L HA 0.549 4.889 4.340 -0.000 0.000 0.229 73 L C 0.248 177.210 176.870 0.153 0.000 1.110 73 L CA 0.080 54.987 54.840 0.112 0.000 0.884 73 L CB 0.077 42.200 42.059 0.107 0.000 1.115 73 L HN 0.327 nan 8.230 nan 0.000 0.481 74 F N 0.766 120.752 119.950 0.060 0.000 2.420 74 F HA 0.386 4.913 4.527 -0.000 0.000 0.352 74 F C 1.170 176.998 175.800 0.046 0.000 1.108 74 F CA -0.708 57.323 58.000 0.052 0.000 1.162 74 F CB 1.390 40.426 39.000 0.060 0.000 1.118 74 F HN -0.130 nan 8.300 nan 0.000 0.510 75 A N 3.692 126.113 122.820 -0.665 0.000 2.067 75 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 75 A C 0.921 178.222 177.584 -0.470 0.000 1.156 75 A CA 1.079 52.842 52.037 -0.458 0.000 0.683 75 A CB -0.653 18.137 19.000 -0.349 0.000 0.808 75 A HN 0.709 nan 8.150 nan 0.000 0.455 76 S N -1.302 113.920 115.700 -0.797 0.000 2.810 76 S HA 0.583 5.053 4.470 -0.000 0.000 0.315 76 S C -0.317 174.208 174.600 -0.125 0.000 1.138 76 S CA -0.963 57.019 58.200 -0.364 0.000 0.889 76 S CB 0.535 63.550 63.200 -0.309 0.000 1.236 76 S HN 0.339 nan 8.310 nan 0.000 0.548 77 R N 1.747 122.118 120.500 -0.215 0.000 2.486 77 R HA 0.064 4.404 4.340 -0.000 0.000 0.304 77 R C 0.454 176.672 176.300 -0.136 0.000 0.913 77 R CA 0.556 56.357 56.100 -0.499 0.000 1.124 77 R CB -0.605 29.157 30.300 -0.898 0.000 0.891 77 R HN 0.823 nan 8.270 nan 0.000 0.410 78 Q N 0.414 120.362 119.800 0.247 0.000 2.975 78 Q HA 0.625 4.965 4.340 -0.000 0.000 0.352 78 Q C -1.015 175.378 176.000 0.655 0.000 0.817 78 Q CA -1.086 55.012 55.803 0.492 0.000 0.830 78 Q CB 2.003 30.891 28.738 0.250 0.000 1.346 78 Q HN 0.395 nan 8.270 nan 0.000 0.505 79 T N 0.558 115.283 114.554 0.285 0.000 3.987 79 T HA 0.342 4.692 4.350 -0.000 0.000 0.439 79 T C -1.959 172.832 174.700 0.152 0.000 1.283 79 T CA -0.844 61.360 62.100 0.173 0.000 1.095 79 T CB 0.581 69.474 68.868 0.043 0.000 1.338 79 T HN 0.740 nan 8.240 nan 0.000 0.448 80 L N 3.256 124.580 121.223 0.168 0.000 2.344 80 L HA 0.935 5.275 4.340 -0.000 0.000 0.272 80 L C -0.745 176.253 176.870 0.212 0.000 1.035 80 L CA -1.236 53.771 54.840 0.279 0.000 0.807 80 L CB 0.804 43.115 42.059 0.421 0.000 1.237 80 L HN 0.641 nan 8.230 nan 0.000 0.442 81 L N 2.988 124.373 121.223 0.271 0.000 2.342 81 L HA 0.543 4.883 4.340 -0.000 0.000 0.276 81 L C -1.017 176.013 176.870 0.267 0.000 0.997 81 L CA -0.389 54.559 54.840 0.180 0.000 0.838 81 L CB 1.300 43.409 42.059 0.083 0.000 1.224 81 L HN 0.518 nan 8.230 nan 0.000 0.416 82 L N 5.889 127.203 121.223 0.152 0.000 2.290 82 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 82 L C -0.374 176.533 176.870 0.060 0.000 1.078 82 L CA 0.201 55.094 54.840 0.088 0.000 0.815 82 L CB 1.215 43.251 42.059 -0.038 0.000 1.162 82 L HN 0.502 nan 8.230 nan 0.000 0.435 83 L N 5.047 126.306 121.223 0.061 0.000 2.283 83 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 83 L C -0.457 176.407 176.870 -0.010 0.000 1.033 83 L CA -0.921 53.936 54.840 0.028 0.000 0.848 83 L CB 0.943 43.023 42.059 0.035 0.000 1.226 83 L HN 0.336 nan 8.230 nan 0.000 0.429 84 L N 5.266 126.476 121.223 -0.023 0.000 2.467 84 L HA 0.245 4.585 4.340 -0.000 0.000 0.270 84 L C -1.738 175.112 176.870 -0.034 0.000 1.205 84 L CA -1.068 53.742 54.840 -0.049 0.000 0.828 84 L CB -0.389 41.649 42.059 -0.036 0.000 1.101 84 L HN 0.281 nan 8.230 nan 0.000 0.479 85 P HA 0.016 nan 4.420 nan 0.000 0.270 85 P C 0.222 177.510 177.300 -0.020 0.000 1.227 85 P CA -0.069 63.010 63.100 -0.034 0.000 0.788 85 P CB 0.415 32.091 31.700 -0.040 0.000 0.926 86 E N 0.274 120.464 120.200 -0.017 0.000 2.208 86 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 86 E C 0.830 177.425 176.600 -0.008 0.000 0.988 86 E CA 0.746 57.139 56.400 -0.011 0.000 0.828 86 E CB -0.275 29.417 29.700 -0.014 0.000 0.763 86 E HN 0.411 nan 8.360 nan 0.000 0.478 87 N N 0.560 119.254 118.700 -0.010 0.000 2.398 87 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 87 N C 0.710 176.219 175.510 -0.001 0.000 1.122 87 N CA 0.847 53.894 53.050 -0.006 0.000 0.866 87 N CB 1.063 39.545 38.487 -0.008 0.000 0.970 87 N HN 0.141 nan 8.380 nan 0.000 0.462 88 G N 1.409 110.208 108.800 -0.003 0.000 2.756 88 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.678 88 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.678 88 G C -3.064 171.829 174.900 -0.011 0.000 1.349 88 G CA -1.118 43.987 45.100 0.007 0.000 0.847 88 G HN -0.020 nan 8.290 nan 0.000 0.548 89 P HA 0.185 nan 4.420 nan 0.000 0.264 89 P C 0.306 177.596 177.300 -0.018 0.000 1.229 89 P CA -0.034 63.022 63.100 -0.073 0.000 0.780 89 P CB 0.154 31.781 31.700 -0.121 0.000 0.808 90 N N 2.845 121.524 118.700 -0.033 0.000 2.332 90 N HA 0.168 4.908 4.740 -0.000 0.000 0.282 90 N C 1.298 176.813 175.510 0.009 0.000 1.288 90 N CA -0.164 52.884 53.050 -0.004 0.000 0.949 90 N CB -0.501 37.983 38.487 -0.006 0.000 1.108 90 N HN 0.176 nan 8.380 nan 0.000 0.542 91 A N -1.059 121.774 122.820 0.021 0.000 1.930 91 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 91 A C 2.188 179.789 177.584 0.028 0.000 1.175 91 A CA 2.012 54.069 52.037 0.033 0.000 0.627 91 A CB -1.584 17.434 19.000 0.031 0.000 0.815 91 A HN 0.807 nan 8.150 nan 0.000 0.443 92 A N -0.011 122.823 122.820 0.023 0.000 1.898 92 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 92 A C 2.087 179.671 177.584 0.002 0.000 1.181 92 A CA 1.415 53.474 52.037 0.036 0.000 0.620 92 A CB -0.573 18.473 19.000 0.077 0.000 0.819 92 A HN 0.487 nan 8.150 nan 0.000 0.442 93 I N 0.389 120.925 120.570 -0.056 0.000 2.286 93 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 93 I C 1.379 177.344 176.117 -0.253 0.000 1.115 93 I CA 0.897 62.097 61.300 -0.166 0.000 1.392 93 I CB -0.525 37.330 38.000 -0.243 0.000 1.065 93 I HN 0.303 nan 8.210 nan 0.000 0.418 94 N N 1.102 119.712 118.700 -0.150 0.000 2.651 94 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 94 N C 1.276 176.849 175.510 0.105 0.000 1.149 94 N CA 1.062 54.117 53.050 0.008 0.000 0.933 94 N CB -0.056 38.584 38.487 0.256 0.000 0.974 94 N HN 0.612 nan 8.380 nan 0.000 0.448 95 E N -0.412 119.794 120.200 0.011 0.000 2.306 95 E HA -0.000 4.350 4.350 -0.000 0.000 0.201 95 E C 1.513 178.105 176.600 -0.013 0.000 0.874 95 E CA -0.020 56.398 56.400 0.030 0.000 0.972 95 E CB -0.042 29.670 29.700 0.021 0.000 0.957 95 E HN 0.003 nan 8.360 nan 0.000 0.492 96 Q N 0.844 120.611 119.800 -0.054 0.000 2.226 96 Q HA -0.106 4.233 4.340 -0.000 0.000 0.204 96 Q C 1.688 177.614 176.000 -0.122 0.000 0.975 96 Q CA 1.146 56.897 55.803 -0.086 0.000 0.866 96 Q CB 0.114 28.808 28.738 -0.073 0.000 0.915 96 Q HN 0.139 nan 8.270 nan 0.000 0.440 97 L N -0.503 120.632 121.223 -0.147 0.000 2.162 97 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 97 L C 1.986 178.907 176.870 0.086 0.000 1.086 97 L CA 0.924 55.696 54.840 -0.113 0.000 0.778 97 L CB -0.900 40.934 42.059 -0.376 0.000 0.928 97 L HN 0.331 nan 8.230 nan 0.000 0.446 98 L N -0.445 120.874 121.223 0.160 0.000 2.042 98 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 98 L C 2.094 179.019 176.870 0.091 0.000 1.076 98 L CA 2.102 57.054 54.840 0.187 0.000 0.749 98 L CB -0.940 41.223 42.059 0.173 0.000 0.893 98 L HN 0.319 nan 8.230 nan 0.000 0.432 99 T N 0.505 115.083 114.554 0.040 0.000 2.849 99 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 99 T C 1.937 176.641 174.700 0.008 0.000 1.066 99 T CA 1.188 63.295 62.100 0.012 0.000 1.130 99 T CB -0.143 68.704 68.868 -0.035 0.000 0.864 99 T HN 0.319 nan 8.240 nan 0.000 0.481 100 L N 0.353 121.577 121.223 0.002 0.000 2.446 100 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 100 L C 2.673 179.570 176.870 0.044 0.000 1.116 100 L CA 0.768 55.610 54.840 0.003 0.000 0.844 100 L CB -0.137 41.897 42.059 -0.040 0.000 0.970 100 L HN 0.250 nan 8.230 nan 0.000 0.457 101 T N -1.460 113.136 114.554 0.069 0.000 2.985 101 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 101 T C 1.505 176.239 174.700 0.055 0.000 1.076 101 T CA 1.132 63.273 62.100 0.069 0.000 1.135 101 T CB -0.067 68.852 68.868 0.084 0.000 0.890 101 T HN 0.455 nan 8.240 nan 0.000 0.480 102 G N 0.451 109.285 108.800 0.055 0.000 3.026 102 G HA2 0.222 4.182 3.960 -0.000 0.000 0.208 102 G HA3 0.222 4.182 3.960 -0.000 0.000 0.208 102 G C 0.665 175.603 174.900 0.063 0.000 1.169 102 G CA 0.040 45.171 45.100 0.051 0.000 0.788 102 G HN 0.462 nan 8.290 nan 0.000 0.533 103 L N 0.441 121.710 121.223 0.077 0.000 2.910 103 L HA 0.439 4.779 4.340 -0.000 0.000 0.252 103 L C 0.651 177.630 176.870 0.182 0.000 1.195 103 L CA -0.293 54.613 54.840 0.111 0.000 1.003 103 L CB 0.190 42.308 42.059 0.099 0.000 1.328 103 L HN 0.054 nan 8.230 nan 0.000 0.540 104 L N 1.742 123.046 121.223 0.136 0.000 2.367 104 L HA 0.300 4.639 4.340 -0.000 0.000 0.275 104 L C -0.047 176.943 176.870 0.200 0.000 1.129 104 L CA -0.025 54.890 54.840 0.125 0.000 0.839 104 L CB 0.258 42.349 42.059 0.052 0.000 1.133 104 L HN 0.333 nan 8.230 nan 0.000 0.453 105 H N 0.900 119.999 119.070 0.048 0.000 3.079 105 H HA 0.149 4.705 4.556 -0.000 0.000 0.356 105 H C -0.586 174.780 175.328 0.064 0.000 1.221 105 H CA -0.897 55.179 56.048 0.047 0.000 1.185 105 H CB 0.992 30.781 29.762 0.046 0.000 1.882 105 H HN 0.539 nan 8.280 nan 0.000 0.543 106 D N 0.763 121.209 120.400 0.077 0.000 2.322 106 D HA -0.129 4.510 4.640 -0.000 0.000 0.210 106 D C -0.324 175.983 176.300 0.012 0.000 0.983 106 D CA 1.356 55.380 54.000 0.040 0.000 0.902 106 D CB 0.039 40.880 40.800 0.068 0.000 0.905 106 D HN 0.433 nan 8.370 nan 0.000 0.483 107 D N -0.042 120.331 120.400 -0.046 0.000 2.930 107 D HA 0.348 4.988 4.640 -0.000 0.000 0.304 107 D C -0.233 175.930 176.300 -0.228 0.000 1.298 107 D CA -0.264 53.727 54.000 -0.016 0.000 0.949 107 D CB 0.262 41.180 40.800 0.196 0.000 1.013 107 D HN 0.055 nan 8.370 nan 0.000 0.510 108 L N -0.461 120.647 121.223 -0.192 0.000 3.688 108 L HA 0.248 4.588 4.340 -0.000 0.000 0.258 108 L C -2.343 174.525 176.870 -0.003 0.000 0.993 108 L CA -0.414 54.370 54.840 -0.094 0.000 1.283 108 L CB 0.586 42.422 42.059 -0.371 0.000 1.960 108 L HN 0.038 nan 8.230 nan 0.000 0.652 109 L N 4.602 125.892 121.223 0.112 0.000 2.257 109 L HA 0.583 4.923 4.340 -0.000 0.000 0.290 109 L C -0.643 176.232 176.870 0.009 0.000 1.044 109 L CA -0.868 53.975 54.840 0.004 0.000 0.810 109 L CB 1.422 43.376 42.059 -0.175 0.000 1.193 109 L HN 0.807 nan 8.230 nan 0.000 0.425 110 L N 6.686 127.916 121.223 0.010 0.000 2.350 110 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 110 L C -0.721 176.184 176.870 0.058 0.000 1.099 110 L CA 0.267 55.128 54.840 0.036 0.000 0.808 110 L CB 1.157 43.231 42.059 0.026 0.000 1.149 110 L HN 0.446 nan 8.230 nan 0.000 0.442 111 I N 5.800 126.412 120.570 0.071 0.000 2.503 111 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 111 I C -1.141 175.025 176.117 0.081 0.000 1.059 111 I CA -0.606 60.745 61.300 0.085 0.000 1.081 111 I CB 1.808 39.833 38.000 0.042 0.000 1.210 111 I HN 0.253 nan 8.210 nan 0.000 0.450 112 V N 6.695 126.667 119.914 0.096 0.000 2.459 112 V HA 0.616 4.735 4.120 -0.000 0.000 0.295 112 V C -0.132 176.018 176.094 0.093 0.000 1.029 112 V CA -0.572 61.782 62.300 0.090 0.000 0.874 112 V CB 2.006 33.903 31.823 0.123 0.000 0.985 112 V HN 0.844 nan 8.190 nan 0.000 0.438 113 R N 3.037 123.578 120.500 0.067 0.000 2.725 113 R HA 0.929 5.269 4.340 -0.000 0.000 0.277 113 R C -0.382 175.947 176.300 0.048 0.000 0.987 113 R CA -0.364 55.773 56.100 0.061 0.000 0.901 113 R CB 2.452 32.776 30.300 0.041 0.000 1.207 113 R HN 0.982 nan 8.270 nan 0.000 0.463 114 G N 1.238 110.069 108.800 0.052 0.000 2.320 114 G HA2 0.166 4.126 3.960 -0.000 0.000 0.296 114 G HA3 0.166 4.126 3.960 -0.000 0.000 0.296 114 G C -1.736 173.190 174.900 0.044 0.000 1.306 114 G CA -1.066 44.058 45.100 0.039 0.000 0.836 114 G HN 0.815 nan 8.290 nan 0.000 0.517 115 N N 0.574 119.294 118.700 0.033 0.000 2.453 115 N HA 0.341 5.081 4.740 -0.000 0.000 0.253 115 N C 0.533 176.070 175.510 0.045 0.000 1.252 115 N CA -0.256 52.812 53.050 0.030 0.000 0.917 115 N CB 0.437 38.934 38.487 0.017 0.000 1.117 115 N HN 0.897 nan 8.380 nan 0.000 0.442 116 K N 0.478 120.901 120.400 0.038 0.000 2.580 116 K HA -0.063 4.257 4.320 -0.000 0.000 0.278 116 K C -0.593 176.029 176.600 0.037 0.000 0.960 116 K CA 0.209 56.520 56.287 0.040 0.000 0.988 116 K CB -0.001 32.513 32.500 0.024 0.000 0.887 116 K HN 0.493 nan 8.250 nan 0.000 0.509 117 L N 1.969 123.212 121.223 0.033 0.000 2.325 117 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 117 L C 0.775 177.621 176.870 -0.041 0.000 1.054 117 L CA -0.987 53.858 54.840 0.008 0.000 0.804 117 L CB 1.615 43.675 42.059 0.001 0.000 1.200 117 L HN 0.956 nan 8.230 nan 0.000 0.436 118 S N 1.661 117.338 115.700 -0.038 0.000 2.633 118 S HA 0.146 4.616 4.470 -0.000 0.000 0.257 118 S C 1.019 175.562 174.600 -0.095 0.000 1.265 118 S CA -0.639 57.532 58.200 -0.049 0.000 0.980 118 S CB 0.645 63.827 63.200 -0.029 0.000 1.017 118 S HN 0.673 nan 8.310 nan 0.000 0.577 119 K N 0.296 120.647 120.400 -0.081 0.000 2.211 119 K HA 0.005 4.324 4.320 -0.000 0.000 0.203 119 K C 1.979 178.509 176.600 -0.117 0.000 1.050 119 K CA 1.387 57.614 56.287 -0.101 0.000 0.945 119 K CB -1.394 31.067 32.500 -0.065 0.000 0.732 119 K HN 0.645 nan 8.250 nan 0.000 0.451 120 A N 1.923 124.693 122.820 -0.084 0.000 1.903 120 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 120 A C 2.096 179.631 177.584 -0.082 0.000 1.185 120 A CA 0.572 52.569 52.037 -0.067 0.000 0.628 120 A CB -0.296 18.686 19.000 -0.029 0.000 0.830 120 A HN 0.393 nan 8.150 nan 0.000 0.446 121 Q N -0.219 119.536 119.800 -0.075 0.000 2.437 121 Q HA -0.073 4.267 4.340 -0.000 0.000 0.210 121 Q C 0.924 176.766 176.000 -0.262 0.000 0.972 121 Q CA 0.968 56.754 55.803 -0.029 0.000 0.903 121 Q CB -0.013 28.755 28.738 0.051 0.000 0.967 121 Q HN 0.705 nan 8.270 nan 0.000 0.486 122 E N -0.128 119.774 120.200 -0.497 0.000 2.474 122 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 122 E C 0.771 176.893 176.600 -0.797 0.000 1.039 122 E CA -0.180 55.530 56.400 -1.150 0.000 0.881 122 E CB 0.411 29.506 29.700 -1.010 0.000 0.970 122 E HN 0.329 nan 8.360 nan 0.000 0.486 123 N N 0.661 119.141 118.700 -0.368 0.000 2.454 123 N HA 0.053 4.793 4.740 -0.000 0.000 0.177 123 N C 0.452 175.891 175.510 -0.120 0.000 1.049 123 N CA 0.201 53.149 53.050 -0.171 0.000 0.887 123 N CB 0.215 38.643 38.487 -0.099 0.000 1.095 123 N HN -0.014 nan 8.380 nan 0.000 0.446 124 A N 1.495 124.243 122.820 -0.120 0.000 2.608 124 A HA 0.147 4.466 4.320 -0.000 0.000 0.246 124 A C 1.664 179.201 177.584 -0.078 0.000 0.998 124 A CA 0.674 52.707 52.037 -0.006 0.000 0.796 124 A CB -0.021 19.119 19.000 0.233 0.000 0.895 124 A HN 0.377 nan 8.150 nan 0.000 0.508 125 A N 4.693 127.552 122.820 0.064 0.000 1.909 125 A HA -0.265 4.054 4.320 -0.000 0.000 0.221 125 A C 1.981 179.596 177.584 0.052 0.000 1.223 125 A CA 2.460 54.536 52.037 0.064 0.000 0.658 125 A CB -1.259 17.808 19.000 0.112 0.000 0.831 125 A HN 1.633 nan 8.150 nan 0.000 0.462 126 W N -1.124 120.218 121.300 0.069 0.000 2.325 126 W HA -0.226 4.434 4.660 -0.000 0.000 0.299 126 W C 1.893 178.467 176.519 0.091 0.000 1.215 126 W CA 1.310 58.692 57.345 0.061 0.000 1.244 126 W CB -1.440 28.051 29.460 0.052 0.000 1.140 126 W HN 0.355 nan 8.180 nan 0.000 0.523 127 F N 3.619 122.802 119.950 -1.278 0.000 2.037 127 F HA -0.181 4.346 4.527 -0.000 0.000 0.291 127 F C 2.967 178.468 175.800 -0.497 0.000 1.137 127 F CA 3.780 61.078 58.000 -1.171 0.000 1.178 127 F CB -0.857 37.326 39.000 -1.361 0.000 0.995 127 F HN -0.110 nan 8.300 nan 0.000 0.472 128 T N -0.575 113.937 114.554 -0.069 0.000 2.896 128 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 128 T C 1.939 176.554 174.700 -0.142 0.000 1.104 128 T CA 0.983 63.045 62.100 -0.064 0.000 1.115 128 T CB -1.214 67.659 68.868 0.008 0.000 0.843 128 T HN 0.383 nan 8.240 nan 0.000 0.523 129 A N 1.978 124.713 122.820 -0.141 0.000 1.855 129 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 129 A C 2.284 179.786 177.584 -0.138 0.000 1.191 129 A CA 1.128 53.109 52.037 -0.092 0.000 0.613 129 A CB -0.818 18.165 19.000 -0.027 0.000 0.829 129 A HN 0.534 nan 8.150 nan 0.000 0.442 130 L N 0.094 121.192 121.223 -0.209 0.000 2.633 130 L HA -0.010 4.329 4.340 -0.000 0.000 0.235 130 L C 1.883 178.578 176.870 -0.291 0.000 1.163 130 L CA 0.249 54.951 54.840 -0.231 0.000 0.859 130 L CB -0.401 41.504 42.059 -0.256 0.000 0.973 130 L HN 0.373 nan 8.230 nan 0.000 0.451 131 A N 0.749 123.380 122.820 -0.315 0.000 2.849 131 A HA -0.049 4.271 4.320 -0.000 0.000 0.246 131 A C 1.094 178.578 177.584 -0.166 0.000 1.820 131 A CA 1.131 53.004 52.037 -0.274 0.000 1.512 131 A CB -0.762 18.111 19.000 -0.210 0.000 0.884 131 A HN 0.608 nan 8.150 nan 0.000 0.626 132 N N -1.374 117.230 118.700 -0.160 0.000 2.494 132 N HA -0.068 4.672 4.740 -0.000 0.000 0.316 132 N C 1.092 176.534 175.510 -0.114 0.000 0.715 132 N CA 0.609 53.592 53.050 -0.112 0.000 0.784 132 N CB -0.440 37.997 38.487 -0.083 0.000 2.442 132 N HN 0.287 nan 8.380 nan 0.000 1.213 133 R N 0.677 121.102 120.500 -0.125 0.000 2.100 133 R HA 0.177 4.517 4.340 -0.000 0.000 0.220 133 R C 0.642 176.833 176.300 -0.181 0.000 1.091 133 R CA 1.232 57.258 56.100 -0.124 0.000 0.986 133 R CB -0.004 30.235 30.300 -0.101 0.000 0.888 133 R HN 0.436 nan 8.270 nan 0.000 0.444 134 S N -0.649 114.921 115.700 -0.216 0.000 2.671 134 S HA 0.455 4.925 4.470 -0.000 0.000 0.272 134 S C 0.055 174.487 174.600 -0.281 0.000 1.174 134 S CA -0.838 57.188 58.200 -0.291 0.000 1.004 134 S CB 1.686 64.731 63.200 -0.259 0.000 1.077 134 S HN -0.092 nan 8.310 nan 0.000 0.553 135 V N 0.775 120.506 119.914 -0.304 0.000 2.971 135 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 135 V C -1.022 175.058 176.094 -0.024 0.000 1.130 135 V CA -0.694 61.518 62.300 -0.146 0.000 0.964 135 V CB 1.897 33.669 31.823 -0.087 0.000 1.029 135 V HN 0.972 nan 8.190 nan 0.000 0.427 136 Q N 2.517 122.318 119.800 0.002 0.000 2.325 136 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 136 Q C -1.920 174.097 176.000 0.029 0.000 1.020 136 Q CA -0.452 55.368 55.803 0.029 0.000 0.785 136 Q CB 2.111 30.853 28.738 0.006 0.000 1.259 136 Q HN 0.582 nan 8.270 nan 0.000 0.452 137 V N 3.796 123.741 119.914 0.052 0.000 2.350 137 V HA 0.278 4.398 4.120 -0.000 0.000 0.276 137 V C -0.052 176.037 176.094 -0.009 0.000 1.028 137 V CA -0.550 61.761 62.300 0.019 0.000 0.860 137 V CB 1.510 33.361 31.823 0.047 0.000 0.990 137 V HN 0.834 nan 8.190 nan 0.000 0.453 138 T N 4.413 118.906 114.554 -0.102 0.000 2.776 138 T HA 0.085 4.435 4.350 -0.000 0.000 0.292 138 T C 0.310 175.042 174.700 0.054 0.000 0.921 138 T CA -0.087 61.959 62.100 -0.091 0.000 1.038 138 T CB -0.231 68.449 68.868 -0.313 0.000 0.910 138 T HN 0.752 nan 8.240 nan 0.000 0.536 139 C N 5.653 124.990 119.300 0.062 0.000 2.478 139 C HA 0.303 4.763 4.460 -0.000 0.000 0.471 139 C C 0.561 175.581 174.990 0.050 0.000 1.146 139 C CA -0.889 58.174 59.018 0.076 0.000 1.532 139 C CB -1.594 26.176 27.740 0.050 0.000 1.622 139 C HN 0.672 nan 8.230 nan 0.000 0.568 140 Q N 0.769 120.614 119.800 0.074 0.000 2.282 140 Q HA 0.326 4.666 4.340 -0.000 0.000 0.260 140 Q C 0.059 176.041 176.000 -0.029 0.000 0.964 140 Q CA 0.043 55.864 55.803 0.031 0.000 0.880 140 Q CB 1.731 30.505 28.738 0.060 0.000 1.286 140 Q HN 0.438 nan 8.270 nan 0.000 0.445 141 T N 5.445 119.950 114.554 -0.083 0.000 2.829 141 T HA 0.134 4.484 4.350 -0.000 0.000 0.293 141 T C -2.027 172.586 174.700 -0.145 0.000 0.970 141 T CA -0.680 61.316 62.100 -0.172 0.000 1.168 141 T CB -0.023 68.751 68.868 -0.158 0.000 0.911 141 T HN 0.336 nan 8.240 nan 0.000 0.535 142 P HA 0.048 nan 4.420 nan 0.000 0.265 142 P C 0.498 177.740 177.300 -0.097 0.000 1.187 142 P CA -0.147 62.876 63.100 -0.128 0.000 0.766 142 P CB 0.781 32.392 31.700 -0.148 0.000 0.820 143 E N 1.730 121.896 120.200 -0.056 0.000 2.718 143 E HA -0.077 4.273 4.350 -0.000 0.000 0.263 143 E C 1.336 177.895 176.600 -0.068 0.000 1.434 143 E CA -0.120 56.250 56.400 -0.050 0.000 1.106 143 E CB 0.184 29.867 29.700 -0.029 0.000 1.029 143 E HN 0.492 nan 8.360 nan 0.000 0.631 144 Q N -0.062 119.692 119.800 -0.076 0.000 2.119 144 Q HA -0.115 4.224 4.340 -0.000 0.000 0.201 144 Q C 1.759 177.697 176.000 -0.103 0.000 0.972 144 Q CA 1.549 57.288 55.803 -0.106 0.000 0.847 144 Q CB -0.121 28.540 28.738 -0.129 0.000 0.903 144 Q HN 0.530 nan 8.270 nan 0.000 0.433 145 A N 0.582 123.353 122.820 -0.082 0.000 1.873 145 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 145 A C 1.866 179.426 177.584 -0.040 0.000 1.186 145 A CA 1.254 53.253 52.037 -0.062 0.000 0.616 145 A CB -0.263 18.711 19.000 -0.044 0.000 0.823 145 A HN 0.275 nan 8.150 nan 0.000 0.442 146 Q N -0.855 118.927 119.800 -0.030 0.000 2.425 146 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 146 Q C 1.694 177.710 176.000 0.026 0.000 0.933 146 Q CA 0.211 56.010 55.803 -0.006 0.000 0.939 146 Q CB -0.464 28.266 28.738 -0.013 0.000 1.044 146 Q HN 0.534 nan 8.270 nan 0.000 0.513 147 L N 1.643 122.857 121.223 -0.014 0.000 2.042 147 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 147 L C -0.956 175.951 176.870 0.062 0.000 1.076 147 L CA 2.008 56.848 54.840 -0.001 0.000 0.749 147 L CB -1.168 40.846 42.059 -0.075 0.000 0.893 147 L HN 0.094 nan 8.230 nan 0.000 0.432 148 P HA -0.082 nan 4.420 nan 0.000 0.222 148 P C 1.353 178.675 177.300 0.038 0.000 1.153 148 P CA 0.779 63.891 63.100 0.020 0.000 0.798 148 P CB 0.059 31.752 31.700 -0.010 0.000 0.796 149 R N -0.868 119.658 120.500 0.042 0.000 2.073 149 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 149 R C 2.006 178.336 176.300 0.049 0.000 1.120 149 R CA 1.448 57.564 56.100 0.027 0.000 0.967 149 R CB -1.689 28.618 30.300 0.012 0.000 0.862 149 R HN 0.147 nan 8.270 nan 0.000 0.436 150 W N -0.045 121.208 121.300 -0.078 0.000 2.358 150 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 150 W C 1.615 178.097 176.519 -0.062 0.000 1.208 150 W CA 1.757 59.056 57.345 -0.076 0.000 1.274 150 W CB -0.097 29.318 29.460 -0.074 0.000 1.138 150 W HN -0.053 nan 8.180 nan 0.000 0.515 151 V N 0.988 120.989 119.914 0.145 0.000 2.548 151 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 151 V C 2.410 178.427 176.094 -0.129 0.000 1.055 151 V CA 1.745 64.038 62.300 -0.011 0.000 1.065 151 V CB -1.592 30.296 31.823 0.108 0.000 0.681 151 V HN 0.304 nan 8.190 nan 0.000 0.462 152 A N 0.282 123.050 122.820 -0.086 0.000 1.898 152 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 152 A C 2.412 179.908 177.584 -0.147 0.000 1.181 152 A CA 2.002 53.984 52.037 -0.092 0.000 0.620 152 A CB -0.676 18.290 19.000 -0.058 0.000 0.819 152 A HN 0.535 nan 8.150 nan 0.000 0.442 153 A N -0.426 122.274 122.820 -0.200 0.000 1.897 153 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 153 A C 2.157 179.542 177.584 -0.332 0.000 1.181 153 A CA 1.865 53.759 52.037 -0.238 0.000 0.620 153 A CB -0.393 18.461 19.000 -0.243 0.000 0.821 153 A HN 0.403 nan 8.150 nan 0.000 0.443 154 R N 0.341 120.515 120.500 -0.542 0.000 2.189 154 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 154 R C 1.788 177.878 176.300 -0.349 0.000 1.092 154 R CA 1.707 57.438 56.100 -0.616 0.000 0.989 154 R CB -0.737 28.850 30.300 -1.188 0.000 0.876 154 R HN 0.396 nan 8.270 nan 0.000 0.457 155 A N 0.158 122.824 122.820 -0.257 0.000 1.943 155 A HA 0.058 4.378 4.320 -0.000 0.000 0.213 155 A C 1.944 179.454 177.584 -0.123 0.000 1.181 155 A CA 0.623 52.565 52.037 -0.157 0.000 0.653 155 A CB -0.355 18.574 19.000 -0.117 0.000 0.833 155 A HN 0.144 nan 8.150 nan 0.000 0.451 156 K N 0.844 121.169 120.400 -0.127 0.000 2.097 156 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 156 K C 2.051 178.597 176.600 -0.091 0.000 1.049 156 K CA 1.941 58.170 56.287 -0.096 0.000 0.933 156 K CB -0.271 32.173 32.500 -0.093 0.000 0.717 156 K HN 0.823 nan 8.250 nan 0.000 0.442 157 Q N -0.589 119.141 119.800 -0.115 0.000 2.472 157 Q HA -0.020 4.320 4.340 -0.000 0.000 0.208 157 Q C 1.013 176.962 176.000 -0.084 0.000 0.958 157 Q CA 0.373 56.117 55.803 -0.098 0.000 0.932 157 Q CB 0.177 28.845 28.738 -0.118 0.000 1.007 157 Q HN 0.030 nan 8.270 nan 0.000 0.508 158 L N 2.982 124.152 121.223 -0.088 0.000 2.984 158 L HA 0.135 4.475 4.340 -0.000 0.000 0.246 158 L C -0.671 176.170 176.870 -0.048 0.000 1.268 158 L CA -0.074 54.726 54.840 -0.067 0.000 1.054 158 L CB -0.771 41.243 42.059 -0.076 0.000 1.393 158 L HN 0.456 nan 8.230 nan 0.000 0.532 159 N N -0.348 118.324 118.700 -0.046 0.000 2.696 159 N HA -0.259 4.481 4.740 -0.000 0.000 0.271 159 N C -1.091 174.402 175.510 -0.028 0.000 0.997 159 N CA 0.609 53.639 53.050 -0.034 0.000 0.801 159 N CB -1.529 36.944 38.487 -0.023 0.000 0.913 159 N HN 0.138 nan 8.380 nan 0.000 0.557 160 L N -0.344 120.856 121.223 -0.038 0.000 2.388 160 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 160 L C 0.053 176.898 176.870 -0.042 0.000 0.998 160 L CA -0.686 54.135 54.840 -0.033 0.000 0.817 160 L CB 1.897 43.935 42.059 -0.034 0.000 1.338 160 L HN 0.284 nan 8.230 nan 0.000 0.414 161 E N 3.568 123.743 120.200 -0.041 0.000 2.167 161 E HA 0.326 4.676 4.350 -0.000 0.000 0.247 161 E C -0.945 175.620 176.600 -0.058 0.000 0.961 161 E CA -0.256 56.115 56.400 -0.048 0.000 0.797 161 E CB 0.817 30.489 29.700 -0.046 0.000 1.182 161 E HN 0.382 nan 8.360 nan 0.000 0.437 162 L N 2.937 124.127 121.223 -0.055 0.000 2.281 162 L HA 0.176 4.516 4.340 -0.000 0.000 0.285 162 L C -0.007 176.834 176.870 -0.048 0.000 1.074 162 L CA -0.578 54.229 54.840 -0.054 0.000 0.817 162 L CB 0.623 42.654 42.059 -0.047 0.000 1.168 162 L HN 0.290 nan 8.230 nan 0.000 0.434 163 D N 2.212 122.580 120.400 -0.053 0.000 2.389 163 D HA -0.012 4.628 4.640 -0.000 0.000 0.247 163 D C 0.976 177.261 176.300 -0.026 0.000 1.128 163 D CA -0.134 53.840 54.000 -0.043 0.000 0.884 163 D CB 0.944 41.711 40.800 -0.054 0.000 1.194 163 D HN 0.425 nan 8.370 nan 0.000 0.441 164 D N 1.857 122.246 120.400 -0.018 0.000 2.203 164 D HA -0.256 4.384 4.640 -0.000 0.000 0.199 164 D C 1.600 177.905 176.300 0.008 0.000 0.997 164 D CA 1.317 55.315 54.000 -0.004 0.000 0.863 164 D CB 0.112 40.910 40.800 -0.003 0.000 0.928 164 D HN 0.446 nan 8.370 nan 0.000 0.458 165 A N 1.550 124.371 122.820 0.001 0.000 1.840 165 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 165 A C 2.449 180.044 177.584 0.018 0.000 1.198 165 A CA 1.957 54.000 52.037 0.010 0.000 0.608 165 A CB -0.880 18.116 19.000 -0.006 0.000 0.839 165 A HN 0.227 nan 8.150 nan 0.000 0.443 166 A N 0.221 123.038 122.820 -0.005 0.000 2.032 166 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 166 A C 2.033 179.631 177.584 0.024 0.000 1.165 166 A CA 1.992 54.027 52.037 -0.003 0.000 0.645 166 A CB -0.816 18.158 19.000 -0.043 0.000 0.807 166 A HN 0.639 nan 8.150 nan 0.000 0.453 167 N N -0.133 118.579 118.700 0.020 0.000 2.022 167 N HA -0.205 4.535 4.740 -0.000 0.000 0.194 167 N C 1.829 177.374 175.510 0.058 0.000 1.057 167 N CA 2.058 55.125 53.050 0.028 0.000 0.849 167 N CB -0.418 38.077 38.487 0.013 0.000 1.044 167 N HN 0.626 nan 8.380 nan 0.000 0.424 168 Q N 0.088 119.935 119.800 0.077 0.000 2.234 168 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 168 Q C 2.154 178.285 176.000 0.218 0.000 0.980 168 Q CA 1.110 56.994 55.803 0.135 0.000 0.869 168 Q CB 0.031 28.898 28.738 0.216 0.000 0.912 168 Q HN 0.225 nan 8.270 nan 0.000 0.436 169 V N 0.638 120.651 119.914 0.166 0.000 2.287 169 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 169 V C 1.968 178.188 176.094 0.211 0.000 1.053 169 V CA 1.687 64.089 62.300 0.171 0.000 1.027 169 V CB -0.470 31.416 31.823 0.105 0.000 0.646 169 V HN 0.394 nan 8.190 nan 0.000 0.447 170 L N -1.138 120.190 121.223 0.175 0.000 2.395 170 L HA -0.090 4.250 4.340 -0.000 0.000 0.218 170 L C 2.398 179.392 176.870 0.207 0.000 1.130 170 L CA 0.556 55.521 54.840 0.207 0.000 0.826 170 L CB -0.586 41.523 42.059 0.083 0.000 0.941 170 L HN 0.397 nan 8.230 nan 0.000 0.451 171 C N -1.327 118.044 119.300 0.117 0.000 2.500 171 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 171 C C 2.483 177.436 174.990 -0.062 0.000 1.288 171 C CA 0.052 59.058 59.018 -0.020 0.000 1.710 171 C CB -0.737 26.900 27.740 -0.173 0.000 2.052 171 C HN 0.421 nan 8.230 nan 0.000 0.488 172 Y N 0.011 120.404 120.300 0.156 0.000 2.571 172 Y HA 0.074 4.624 4.550 -0.000 0.000 0.294 172 Y C 1.530 177.610 175.900 0.299 0.000 1.141 172 Y CA 0.386 58.595 58.100 0.181 0.000 1.308 172 Y CB -0.320 38.224 38.460 0.141 0.000 1.002 172 Y HN 0.337 nan 8.280 nan 0.000 0.551 173 C N -0.403 119.137 119.300 0.401 0.000 2.435 173 C HA 0.340 4.800 4.460 -0.000 0.000 0.333 173 C C -0.197 175.049 174.990 0.426 0.000 1.202 173 C CA -0.897 58.328 59.018 0.345 0.000 1.830 173 C CB -0.799 27.061 27.740 0.200 0.000 2.326 173 C HN 0.614 nan 8.230 nan 0.000 0.507 174 Y N 0.925 121.333 120.300 0.180 0.000 3.305 174 Y HA -0.175 4.375 4.550 -0.000 0.000 0.212 174 Y C 0.575 176.517 175.900 0.070 0.000 1.248 174 Y CA 1.176 59.360 58.100 0.140 0.000 1.359 174 Y CB -1.988 36.566 38.460 0.157 0.000 1.407 174 Y HN 0.811 nan 8.280 nan 0.000 0.572 175 E N 0.920 121.228 120.200 0.180 0.000 2.104 175 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 175 E C 1.337 177.958 176.600 0.036 0.000 1.127 175 E CA 0.805 57.258 56.400 0.087 0.000 0.897 175 E CB 0.007 29.763 29.700 0.093 0.000 1.043 175 E HN 0.654 nan 8.360 nan 0.000 0.410 176 G N 4.672 113.468 108.800 -0.007 0.000 2.259 176 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 176 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 176 G C 0.348 175.211 174.900 -0.062 0.000 1.001 176 G CA -0.069 45.001 45.100 -0.051 0.000 0.627 176 G HN 0.562 nan 8.290 nan 0.000 0.501 177 N N 1.730 120.428 118.700 -0.002 0.000 2.719 177 N HA 0.396 5.136 4.740 -0.000 0.000 0.243 177 N C 1.731 177.225 175.510 -0.028 0.000 1.104 177 N CA -0.275 52.778 53.050 0.004 0.000 0.981 177 N CB 0.093 38.635 38.487 0.090 0.000 1.290 177 N HN 0.367 nan 8.380 nan 0.000 0.513 178 L N 1.704 122.840 121.223 -0.146 0.000 2.265 178 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 178 L C 1.975 178.828 176.870 -0.030 0.000 1.117 178 L CA 0.504 55.206 54.840 -0.230 0.000 0.782 178 L CB -0.272 41.405 42.059 -0.636 0.000 0.914 178 L HN 0.408 nan 8.230 nan 0.000 0.441 179 L N 0.403 121.618 121.223 -0.013 0.000 2.093 179 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 179 L C 2.574 179.461 176.870 0.029 0.000 1.085 179 L CA 1.987 56.844 54.840 0.028 0.000 0.755 179 L CB -0.634 41.436 42.059 0.018 0.000 0.904 179 L HN 0.113 nan 8.230 nan 0.000 0.435 180 A N -0.475 122.362 122.820 0.029 0.000 1.874 180 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 180 A C 2.196 179.657 177.584 -0.205 0.000 1.189 180 A CA 1.466 53.499 52.037 -0.006 0.000 0.615 180 A CB -0.839 18.291 19.000 0.217 0.000 0.830 180 A HN 0.463 nan 8.150 nan 0.000 0.443 181 L N -0.565 120.561 121.223 -0.162 0.000 2.129 181 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 181 L C 2.983 179.822 176.870 -0.051 0.000 1.087 181 L CA 1.277 56.020 54.840 -0.162 0.000 0.757 181 L CB -0.661 41.437 42.059 0.064 0.000 0.896 181 L HN 0.471 nan 8.230 nan 0.000 0.434 182 A N -0.947 121.905 122.820 0.054 0.000 1.855 182 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 182 A C 2.249 179.824 177.584 -0.014 0.000 1.195 182 A CA 0.750 52.822 52.037 0.059 0.000 0.610 182 A CB -0.360 18.726 19.000 0.143 0.000 0.837 182 A HN 0.329 nan 8.150 nan 0.000 0.444 183 Q N -0.313 119.472 119.800 -0.025 0.000 2.181 183 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 183 Q C 2.298 178.263 176.000 -0.059 0.000 0.980 183 Q CA 1.561 57.344 55.803 -0.032 0.000 0.862 183 Q CB -0.468 28.257 28.738 -0.021 0.000 0.905 183 Q HN 0.673 nan 8.270 nan 0.000 0.429 184 A N 0.435 123.175 122.820 -0.133 0.000 1.898 184 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 184 A C 2.142 179.685 177.584 -0.068 0.000 1.183 184 A CA 0.565 52.513 52.037 -0.148 0.000 0.622 184 A CB -0.501 18.257 19.000 -0.403 0.000 0.824 184 A HN 0.293 nan 8.150 nan 0.000 0.444 185 L N 0.025 121.207 121.223 -0.068 0.000 2.275 185 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 185 L C 2.514 179.375 176.870 -0.015 0.000 1.119 185 L CA 1.640 56.459 54.840 -0.036 0.000 0.790 185 L CB -0.400 41.627 42.059 -0.053 0.000 0.919 185 L HN 0.735 nan 8.230 nan 0.000 0.443 186 E N -0.621 119.569 120.200 -0.016 0.000 2.340 186 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 186 E C 2.051 178.654 176.600 0.005 0.000 0.996 186 E CA -0.011 56.385 56.400 -0.006 0.000 0.869 186 E CB 0.045 29.738 29.700 -0.011 0.000 0.835 186 E HN 0.375 nan 8.360 nan 0.000 0.493 187 R N 0.077 120.581 120.500 0.007 0.000 2.210 187 R HA 0.106 4.446 4.340 -0.000 0.000 0.203 187 R C 1.847 178.171 176.300 0.041 0.000 1.010 187 R CA 0.326 56.434 56.100 0.013 0.000 1.008 187 R CB -0.009 30.297 30.300 0.010 0.000 0.923 187 R HN 0.148 nan 8.270 nan 0.000 0.469 188 L N 0.213 121.481 121.223 0.075 0.000 2.554 188 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 188 L C 1.739 178.716 176.870 0.178 0.000 1.137 188 L CA 1.254 56.195 54.840 0.169 0.000 0.863 188 L CB 0.139 42.295 42.059 0.162 0.000 0.985 188 L HN -0.080 nan 8.230 nan 0.000 0.451 189 S N -1.738 114.017 115.700 0.092 0.000 2.524 189 S HA 0.157 4.627 4.470 -0.000 0.000 0.216 189 S C 1.614 176.245 174.600 0.052 0.000 0.987 189 S CA 0.107 58.352 58.200 0.075 0.000 0.909 189 S CB -0.002 63.218 63.200 0.034 0.000 0.781 189 S HN 0.485 nan 8.310 nan 0.000 0.521 190 L N 0.489 121.728 121.223 0.027 0.000 2.408 190 L HA 0.244 4.584 4.340 -0.000 0.000 0.215 190 L C 1.773 178.603 176.870 -0.067 0.000 1.081 190 L CA 0.205 55.036 54.840 -0.015 0.000 0.840 190 L CB -0.023 42.021 42.059 -0.024 0.000 1.002 190 L HN 0.295 nan 8.230 nan 0.000 0.468 191 L N -1.387 119.777 121.223 -0.098 0.000 2.162 191 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 191 L C 0.444 177.046 176.870 -0.446 0.000 1.086 191 L CA 1.136 55.772 54.840 -0.339 0.000 0.778 191 L CB -0.295 41.466 42.059 -0.496 0.000 0.928 191 L HN 0.353 nan 8.230 nan 0.000 0.446 192 W N 0.988 122.286 121.300 -0.005 0.000 2.416 192 W HA 0.302 4.962 4.660 -0.000 0.000 0.294 192 W C -1.702 174.813 176.519 -0.008 0.000 0.966 192 W CA -1.646 55.696 57.345 -0.005 0.000 1.686 192 W CB 0.402 29.860 29.460 -0.005 0.000 1.612 192 W HN 0.016 nan 8.180 nan 0.000 0.420 193 P HA -0.189 nan 4.420 nan 0.000 0.224 193 P C 1.454 178.812 177.300 0.096 0.000 1.142 193 P CA 1.493 64.643 63.100 0.084 0.000 0.778 193 P CB 0.358 32.083 31.700 0.041 0.000 0.764 194 D N -0.993 119.495 120.400 0.147 0.000 2.106 194 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 194 D C 1.914 178.253 176.300 0.064 0.000 0.997 194 D CA 2.243 56.307 54.000 0.107 0.000 0.834 194 D CB -0.363 40.517 40.800 0.134 0.000 0.956 194 D HN 0.218 nan 8.370 nan 0.000 0.448 195 G N 0.218 109.063 108.800 0.074 0.000 2.254 195 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 195 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 195 G C 0.339 175.236 174.900 -0.005 0.000 1.003 195 G CA 0.175 45.294 45.100 0.032 0.000 0.622 195 G HN 0.330 nan 8.290 nan 0.000 0.507 196 K N 1.364 121.750 120.400 -0.024 0.000 2.220 196 K HA 0.436 4.756 4.320 -0.000 0.000 0.283 196 K C 0.179 176.681 176.600 -0.163 0.000 1.098 196 K CA -0.138 56.102 56.287 -0.078 0.000 0.928 196 K CB 0.291 32.745 32.500 -0.076 0.000 1.214 196 K HN 0.291 nan 8.250 nan 0.000 0.442 197 L N 4.326 125.460 121.223 -0.148 0.000 2.328 197 L HA 0.134 4.474 4.340 -0.000 0.000 0.280 197 L C 0.258 176.998 176.870 -0.216 0.000 1.111 197 L CA -0.450 54.261 54.840 -0.215 0.000 0.909 197 L CB 0.016 42.005 42.059 -0.117 0.000 1.277 197 L HN 0.527 nan 8.230 nan 0.000 0.433 198 T N 0.310 114.684 114.554 -0.299 0.000 2.899 198 T HA 0.118 4.468 4.350 -0.000 0.000 0.284 198 T C 1.131 175.710 174.700 -0.202 0.000 1.004 198 T CA -0.770 61.199 62.100 -0.218 0.000 1.043 198 T CB 2.160 70.900 68.868 -0.214 0.000 1.013 198 T HN 0.350 nan 8.240 nan 0.000 0.518 199 L N 2.461 123.610 121.223 -0.124 0.000 2.051 199 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 199 L C -0.945 175.866 176.870 -0.098 0.000 1.076 199 L CA 2.048 56.836 54.840 -0.086 0.000 0.758 199 L CB -1.515 40.513 42.059 -0.051 0.000 0.890 199 L HN 0.497 nan 8.230 nan 0.000 0.433 200 P HA -0.102 nan 4.420 nan 0.000 0.219 200 P C 1.396 178.612 177.300 -0.140 0.000 1.150 200 P CA 1.472 64.515 63.100 -0.095 0.000 0.814 200 P CB 0.012 31.664 31.700 -0.080 0.000 0.787 201 R N -0.857 119.426 120.500 -0.362 0.000 2.057 201 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 201 R C 2.152 178.185 176.300 -0.446 0.000 1.136 201 R CA 0.943 56.558 56.100 -0.808 0.000 0.968 201 R CB -1.290 27.920 30.300 -1.816 0.000 0.863 201 R HN 0.030 nan 8.270 nan 0.000 0.433 202 V N 1.737 121.465 119.914 -0.310 0.000 2.219 202 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 202 V C 2.381 178.505 176.094 0.050 0.000 1.053 202 V CA 2.286 64.550 62.300 -0.060 0.000 1.009 202 V CB -0.621 31.168 31.823 -0.056 0.000 0.636 202 V HN 0.430 nan 8.190 nan 0.000 0.445 203 E N -0.371 119.840 120.200 0.019 0.000 2.065 203 E HA -0.387 3.963 4.350 -0.000 0.000 0.201 203 E C 2.252 178.896 176.600 0.073 0.000 1.016 203 E CA 2.202 58.627 56.400 0.042 0.000 0.818 203 E CB -0.216 29.494 29.700 0.016 0.000 0.749 203 E HN 0.572 nan 8.360 nan 0.000 0.453 204 Q N 0.443 120.299 119.800 0.094 0.000 2.045 204 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 204 Q C 1.963 178.062 176.000 0.164 0.000 0.991 204 Q CA 2.546 58.431 55.803 0.136 0.000 0.851 204 Q CB -0.706 28.151 28.738 0.198 0.000 0.911 204 Q HN 0.394 nan 8.270 nan 0.000 0.418 205 A N -0.785 122.190 122.820 0.258 0.000 1.933 205 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 205 A C 2.295 179.973 177.584 0.156 0.000 1.175 205 A CA 1.675 53.852 52.037 0.233 0.000 0.628 205 A CB -0.830 18.395 19.000 0.376 0.000 0.814 205 A HN 0.286 nan 8.150 nan 0.000 0.444 206 V N 1.165 121.167 119.914 0.148 0.000 2.261 206 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 206 V C 2.268 178.378 176.094 0.027 0.000 1.047 206 V CA 2.151 64.525 62.300 0.123 0.000 1.015 206 V CB -0.935 30.959 31.823 0.117 0.000 0.642 206 V HN 0.590 nan 8.190 nan 0.000 0.446 207 N N -0.066 118.638 118.700 0.007 0.000 2.166 207 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 207 N C 1.621 177.121 175.510 -0.017 0.000 1.019 207 N CA 1.467 54.492 53.050 -0.042 0.000 0.856 207 N CB -0.396 38.090 38.487 -0.001 0.000 0.993 207 N HN 0.516 nan 8.380 nan 0.000 0.426 208 D N 0.796 121.214 120.400 0.030 0.000 2.224 208 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 208 D C 1.393 177.711 176.300 0.029 0.000 0.965 208 D CA 0.354 54.376 54.000 0.037 0.000 0.852 208 D CB 0.208 41.038 40.800 0.049 0.000 0.947 208 D HN 0.189 nan 8.370 nan 0.000 0.494 209 A N 0.806 123.646 122.820 0.033 0.000 2.206 209 A HA 0.293 4.613 4.320 -0.000 0.000 0.211 209 A C 1.168 178.765 177.584 0.022 0.000 1.158 209 A CA 0.819 52.880 52.037 0.039 0.000 0.761 209 A CB -0.328 18.717 19.000 0.076 0.000 0.801 209 A HN 0.185 nan 8.150 nan 0.000 0.473 210 A N 1.454 124.246 122.820 -0.046 0.000 1.592 210 A HA -0.120 4.200 4.320 -0.000 0.000 0.235 210 A C 0.313 177.856 177.584 -0.069 0.000 1.158 210 A CA 1.438 53.382 52.037 -0.155 0.000 0.820 210 A CB -1.667 17.330 19.000 -0.006 0.000 1.142 210 A HN 1.490 nan 8.150 nan 0.000 0.258 211 H N 2.354 121.229 119.070 -0.326 0.000 3.021 211 H HA 0.517 5.073 4.556 -0.000 0.000 0.293 211 H C -1.196 174.030 175.328 -0.171 0.000 1.244 211 H CA -1.085 54.881 56.048 -0.136 0.000 1.596 211 H CB -0.383 29.327 29.762 -0.087 0.000 1.720 211 H HN 0.270 nan 8.280 nan 0.000 0.537 212 F N 1.805 121.635 119.950 -0.200 0.000 2.450 212 F HA 0.259 4.786 4.527 -0.000 0.000 0.339 212 F C 1.315 177.049 175.800 -0.110 0.000 1.146 212 F CA 0.114 58.067 58.000 -0.079 0.000 1.267 212 F CB 0.945 39.986 39.000 0.069 0.000 1.178 212 F HN 0.289 nan 8.300 nan 0.000 0.585 213 T N 4.234 118.944 114.554 0.261 0.000 2.882 213 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 213 T C -1.719 173.015 174.700 0.056 0.000 0.992 213 T CA -1.144 60.915 62.100 -0.067 0.000 1.076 213 T CB 1.346 69.956 68.868 -0.429 0.000 0.961 213 T HN 0.387 nan 8.240 nan 0.000 0.490 214 P HA 0.076 nan 4.420 nan 0.000 0.252 214 P C 0.594 178.034 177.300 0.235 0.000 1.265 214 P CA 0.589 63.745 63.100 0.094 0.000 0.775 214 P CB -0.040 31.648 31.700 -0.021 0.000 1.128 215 F N -0.295 119.634 119.950 -0.035 0.000 2.383 215 F HA -0.022 4.505 4.527 -0.000 0.000 0.287 215 F C 2.555 178.386 175.800 0.050 0.000 1.069 215 F CA -0.070 57.917 58.000 -0.023 0.000 1.402 215 F CB 0.111 39.029 39.000 -0.138 0.000 1.116 215 F HN -0.055 nan 8.300 nan 0.000 0.549 216 H N -0.986 118.291 119.070 0.345 0.000 2.353 216 H HA -0.296 4.260 4.556 -0.000 0.000 0.298 216 H C 1.792 177.244 175.328 0.206 0.000 1.103 216 H CA 1.782 57.963 56.048 0.222 0.000 1.293 216 H CB -1.213 28.717 29.762 0.280 0.000 1.372 216 H HN 0.503 nan 8.280 nan 0.000 0.501 217 W N 1.625 123.042 121.300 0.195 0.000 2.325 217 W HA -0.206 4.454 4.660 -0.000 0.000 0.299 217 W C 2.177 178.746 176.519 0.083 0.000 1.215 217 W CA 1.677 59.081 57.345 0.098 0.000 1.244 217 W CB -0.293 29.216 29.460 0.082 0.000 1.140 217 W HN -0.090 nan 8.180 nan 0.000 0.523 218 V N 0.209 120.295 119.914 0.286 0.000 2.446 218 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 218 V C 2.092 178.151 176.094 -0.058 0.000 1.039 218 V CA 2.134 64.491 62.300 0.095 0.000 1.045 218 V CB -0.882 31.093 31.823 0.253 0.000 0.681 218 V HN -0.008 nan 8.190 nan 0.000 0.459 219 D N 0.734 121.110 120.400 -0.039 0.000 2.116 219 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 219 D C 2.206 178.456 176.300 -0.084 0.000 0.998 219 D CA 1.881 55.831 54.000 -0.084 0.000 0.836 219 D CB -0.235 40.546 40.800 -0.031 0.000 0.951 219 D HN 0.429 nan 8.370 nan 0.000 0.449 220 A N 1.161 123.938 122.820 -0.071 0.000 1.835 220 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 220 A C 2.300 179.773 177.584 -0.186 0.000 1.199 220 A CA 0.838 52.808 52.037 -0.112 0.000 0.615 220 A CB -1.001 17.930 19.000 -0.114 0.000 0.838 220 A HN 0.249 nan 8.150 nan 0.000 0.444 221 L N -0.085 120.950 121.223 -0.312 0.000 2.661 221 L HA -0.076 4.264 4.340 -0.000 0.000 0.236 221 L C 0.613 177.352 176.870 -0.217 0.000 1.176 221 L CA 0.070 54.697 54.840 -0.356 0.000 0.836 221 L CB -0.794 40.899 42.059 -0.610 0.000 0.960 221 L HN 0.355 nan 8.230 nan 0.000 0.455 225 K N 0.329 120.700 120.400 -0.048 0.000 2.451 225 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 225 K C 1.675 178.240 176.600 -0.060 0.000 1.020 225 K CA 0.781 57.050 56.287 -0.030 0.000 1.008 225 K CB 0.934 33.431 32.500 -0.003 0.000 0.917 225 K HN 0.687 nan 8.250 nan 0.000 0.478 226 S N 3.628 119.291 115.700 -0.061 0.000 2.469 226 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 226 S C 1.653 176.237 174.600 -0.028 0.000 0.998 226 S CA 1.012 59.161 58.200 -0.084 0.000 0.957 226 S CB -0.256 62.892 63.200 -0.087 0.000 0.764 226 S HN 0.735 nan 8.310 nan 0.000 0.514 227 K N 2.484 122.885 120.400 0.001 0.000 1.985 227 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 227 K C 2.594 179.206 176.600 0.020 0.000 1.047 227 K CA 1.670 57.965 56.287 0.012 0.000 0.932 227 K CB -0.305 32.197 32.500 0.003 0.000 0.716 227 K HN 0.619 nan 8.250 nan 0.000 0.439 228 R N 0.157 120.662 120.500 0.008 0.000 2.115 228 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 228 R C 2.160 178.481 176.300 0.036 0.000 1.111 228 R CA 1.124 57.252 56.100 0.046 0.000 0.976 228 R CB -0.530 29.790 30.300 0.034 0.000 0.870 228 R HN 0.176 nan 8.270 nan 0.000 0.445 229 A N 2.025 124.820 122.820 -0.043 0.000 1.851 229 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 229 A C 2.076 179.670 177.584 0.017 0.000 1.195 229 A CA 1.221 53.173 52.037 -0.141 0.000 0.622 229 A CB -0.481 18.347 19.000 -0.288 0.000 0.831 229 A HN 0.251 nan 8.150 nan 0.000 0.444 230 L N -0.724 120.533 121.223 0.056 0.000 2.549 230 L HA -0.070 4.270 4.340 -0.000 0.000 0.229 230 L C 2.087 179.023 176.870 0.112 0.000 1.158 230 L CA 1.747 56.662 54.840 0.125 0.000 0.842 230 L CB -0.988 41.126 42.059 0.091 0.000 0.952 230 L HN 0.685 nan 8.230 nan 0.000 0.452 231 H N -0.826 118.228 119.070 -0.026 0.000 2.355 231 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 231 H C 2.178 177.400 175.328 -0.175 0.000 1.061 231 H CA 1.396 57.395 56.048 -0.081 0.000 1.368 231 H CB 0.133 29.848 29.762 -0.078 0.000 1.412 231 H HN 0.181 nan 8.280 nan 0.000 0.523 232 I N -0.160 120.257 120.570 -0.255 0.000 2.127 232 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 232 I C 2.307 178.335 176.117 -0.148 0.000 1.075 232 I CA 1.224 62.251 61.300 -0.456 0.000 1.334 232 I CB -0.330 37.584 38.000 -0.144 0.000 1.040 232 I HN 0.279 nan 8.210 nan 0.000 0.405 233 L N 0.942 122.308 121.223 0.238 0.000 1.963 233 L HA -0.324 4.016 4.340 -0.000 0.000 0.220 233 L C 2.461 179.228 176.870 -0.172 0.000 1.076 233 L CA 2.064 56.970 54.840 0.110 0.000 0.772 233 L CB -0.745 41.602 42.059 0.481 0.000 0.892 233 L HN 0.248 nan 8.230 nan 0.000 0.435 234 Q N -1.467 118.228 119.800 -0.176 0.000 2.437 234 Q HA -0.170 4.170 4.340 -0.000 0.000 0.210 234 Q C 2.020 177.831 176.000 -0.314 0.000 0.972 234 Q CA 0.870 56.495 55.803 -0.297 0.000 0.903 234 Q CB -0.007 28.626 28.738 -0.174 0.000 0.967 234 Q HN 0.604 nan 8.270 nan 0.000 0.486 235 Q N -0.168 119.432 119.800 -0.334 0.000 2.250 235 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 235 Q C 1.653 177.545 176.000 -0.179 0.000 0.941 235 Q CA 0.565 56.182 55.803 -0.311 0.000 0.872 235 Q CB 0.341 28.742 28.738 -0.561 0.000 0.965 235 Q HN 0.416 nan 8.270 nan 0.000 0.480 236 L N 0.592 121.705 121.223 -0.183 0.000 2.675 236 L HA 0.024 4.364 4.340 -0.000 0.000 0.238 236 L C 1.633 178.465 176.870 -0.063 0.000 1.155 236 L CA 0.378 55.185 54.840 -0.055 0.000 0.881 236 L CB -0.036 42.008 42.059 -0.025 0.000 1.008 236 L HN -0.028 nan 8.230 nan 0.000 0.443 237 R N 0.464 120.816 120.500 -0.247 0.000 2.696 237 R HA 0.255 4.594 4.340 -0.000 0.000 0.355 237 R C 0.346 176.539 176.300 -0.177 0.000 1.138 237 R CA 0.012 55.914 56.100 -0.330 0.000 1.059 237 R CB 0.297 30.090 30.300 -0.846 0.000 1.380 237 R HN 0.339 nan 8.270 nan 0.000 0.578 238 L N -1.127 120.050 121.223 -0.076 0.000 3.826 238 L HA 0.236 4.576 4.340 -0.000 0.000 0.362 238 L C 0.533 177.417 176.870 0.022 0.000 1.235 238 L CA 0.056 54.877 54.840 -0.032 0.000 1.207 238 L CB 0.859 42.894 42.059 -0.040 0.000 1.518 238 L HN 0.141 nan 8.230 nan 0.000 0.628 239 E N 0.580 120.807 120.200 0.045 0.000 2.526 239 E HA 0.234 4.584 4.350 -0.000 0.000 0.208 239 E C 0.938 177.581 176.600 0.072 0.000 0.997 239 E CA 0.457 56.905 56.400 0.080 0.000 0.961 239 E CB 0.957 30.728 29.700 0.118 0.000 1.030 239 E HN 0.362 nan 8.360 nan 0.000 0.483 240 G N 1.972 110.809 108.800 0.063 0.000 2.303 240 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 240 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 240 G C -0.150 174.797 174.900 0.077 0.000 1.106 240 G CA 0.186 45.326 45.100 0.067 0.000 0.900 240 G HN 0.131 nan 8.290 nan 0.000 0.495 241 S N 0.255 116.019 115.700 0.107 0.000 2.438 241 S HA 0.463 4.932 4.470 -0.000 0.000 0.293 241 S C 0.509 175.168 174.600 0.098 0.000 1.141 241 S CA -0.642 57.613 58.200 0.091 0.000 1.080 241 S CB 1.383 64.636 63.200 0.089 0.000 0.978 241 S HN 0.541 nan 8.310 nan 0.000 0.479 242 E N 3.922 124.128 120.200 0.011 0.000 2.422 242 E HA 0.023 4.372 4.350 -0.000 0.000 0.260 242 E C -1.252 175.233 176.600 -0.191 0.000 1.108 242 E CA -1.340 55.029 56.400 -0.052 0.000 0.943 242 E CB 0.356 30.019 29.700 -0.061 0.000 0.961 242 E HN 0.335 nan 8.360 nan 0.000 0.443 243 P HA -0.102 nan 4.420 nan 0.000 0.216 243 P C 1.340 178.416 177.300 -0.374 0.000 1.156 243 P CA 0.843 63.592 63.100 -0.586 0.000 0.855 243 P CB 0.122 31.420 31.700 -0.669 0.000 0.786 244 V N 1.552 121.321 119.914 -0.242 0.000 2.278 244 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 244 V C 2.748 178.750 176.094 -0.154 0.000 1.062 244 V CA 1.904 64.103 62.300 -0.167 0.000 1.038 244 V CB -1.355 30.402 31.823 -0.111 0.000 0.646 244 V HN 0.024 nan 8.190 nan 0.000 0.447 245 I N -0.650 119.831 120.570 -0.148 0.000 2.194 245 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 245 I C 2.264 178.293 176.117 -0.146 0.000 1.093 245 I CA 1.795 63.019 61.300 -0.127 0.000 1.355 245 I CB -0.000 37.936 38.000 -0.107 0.000 1.046 245 I HN 0.260 nan 8.210 nan 0.000 0.413 246 L N 0.035 121.133 121.223 -0.208 0.000 2.005 246 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 246 L C 2.568 179.338 176.870 -0.167 0.000 1.072 246 L CA 1.186 55.883 54.840 -0.237 0.000 0.744 246 L CB -0.711 41.088 42.059 -0.433 0.000 0.895 246 L HN 0.293 nan 8.230 nan 0.000 0.433 247 L N -0.269 120.843 121.223 -0.185 0.000 2.030 247 L HA -0.319 4.021 4.340 -0.000 0.000 0.222 247 L C 2.936 179.784 176.870 -0.037 0.000 1.082 247 L CA 1.484 56.260 54.840 -0.106 0.000 0.785 247 L CB -0.530 41.459 42.059 -0.117 0.000 0.895 247 L HN 0.341 nan 8.230 nan 0.000 0.439 248 R N -0.889 119.584 120.500 -0.046 0.000 2.153 248 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 248 R C 2.125 178.430 176.300 0.008 0.000 1.072 248 R CA 1.223 57.313 56.100 -0.017 0.000 0.990 248 R CB -1.337 28.943 30.300 -0.033 0.000 0.889 248 R HN 0.398 nan 8.270 nan 0.000 0.452 249 T N 2.862 117.412 114.554 -0.005 0.000 2.635 249 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 249 T C 1.990 176.781 174.700 0.152 0.000 1.040 249 T CA 1.736 63.852 62.100 0.027 0.000 1.156 249 T CB -0.339 68.541 68.868 0.019 0.000 0.863 249 T HN 0.242 nan 8.240 nan 0.000 0.430 250 L N 0.668 122.000 121.223 0.182 0.000 2.156 250 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 250 L C 2.828 179.786 176.870 0.146 0.000 1.095 250 L CA 1.220 56.196 54.840 0.227 0.000 0.770 250 L CB -0.981 41.266 42.059 0.314 0.000 0.914 250 L HN 0.209 nan 8.230 nan 0.000 0.439 251 Q N 0.659 120.519 119.800 0.101 0.000 2.061 251 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 251 Q C 2.479 178.526 176.000 0.079 0.000 0.984 251 Q CA 1.507 57.353 55.803 0.072 0.000 0.846 251 Q CB 0.094 28.858 28.738 0.043 0.000 0.902 251 Q HN 0.403 nan 8.270 nan 0.000 0.421 252 R N 0.475 121.028 120.500 0.088 0.000 2.080 252 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 252 R C 2.087 178.459 176.300 0.120 0.000 1.137 252 R CA 1.358 57.518 56.100 0.100 0.000 0.943 252 R CB -0.755 29.608 30.300 0.105 0.000 0.846 252 R HN 0.384 nan 8.270 nan 0.000 0.431 253 E N 0.871 121.162 120.200 0.152 0.000 2.077 253 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 253 E C 2.052 178.704 176.600 0.088 0.000 0.989 253 E CA 0.590 57.070 56.400 0.133 0.000 0.800 253 E CB -0.487 29.305 29.700 0.154 0.000 0.746 253 E HN 0.108 nan 8.360 nan 0.000 0.452 254 L N 1.015 122.290 121.223 0.086 0.000 1.948 254 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 254 L C 2.366 179.265 176.870 0.049 0.000 1.074 254 L CA 1.594 56.470 54.840 0.060 0.000 0.753 254 L CB -0.976 41.121 42.059 0.064 0.000 0.888 254 L HN 0.075 nan 8.230 nan 0.000 0.432 255 L N -0.829 120.426 121.223 0.053 0.000 2.151 255 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 255 L C 2.519 179.414 176.870 0.042 0.000 1.084 255 L CA 1.243 56.111 54.840 0.047 0.000 0.764 255 L CB -0.852 41.239 42.059 0.053 0.000 0.891 255 L HN 0.469 nan 8.230 nan 0.000 0.435 256 L N 0.051 121.303 121.223 0.049 0.000 1.955 256 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 256 L C 2.369 179.229 176.870 -0.017 0.000 1.072 256 L CA 1.882 56.737 54.840 0.026 0.000 0.755 256 L CB -0.699 41.394 42.059 0.056 0.000 0.888 256 L HN 0.096 nan 8.230 nan 0.000 0.432 257 L N -1.303 119.924 121.223 0.007 0.000 2.043 257 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 257 L C 2.478 179.341 176.870 -0.012 0.000 1.075 257 L CA 1.481 56.321 54.840 -0.002 0.000 0.752 257 L CB -0.986 41.080 42.059 0.012 0.000 0.891 257 L HN 0.209 nan 8.230 nan 0.000 0.432 258 V N 0.122 120.037 119.914 0.002 0.000 2.278 258 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 258 V C 2.281 178.378 176.094 0.005 0.000 1.062 258 V CA 2.194 64.498 62.300 0.007 0.000 1.038 258 V CB -0.757 31.078 31.823 0.019 0.000 0.646 258 V HN 0.528 nan 8.190 nan 0.000 0.447 259 N N -0.262 118.438 118.700 -0.000 0.000 2.244 259 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 259 N C 1.747 177.242 175.510 -0.026 0.000 1.016 259 N CA 1.189 54.245 53.050 0.010 0.000 0.866 259 N CB -0.137 38.373 38.487 0.039 0.000 0.980 259 N HN 0.424 nan 8.380 nan 0.000 0.430 260 L N 0.967 122.138 121.223 -0.086 0.000 1.950 260 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 260 L C 2.473 179.310 176.870 -0.054 0.000 1.079 260 L CA 1.167 55.944 54.840 -0.106 0.000 0.754 260 L CB -0.740 41.252 42.059 -0.112 0.000 0.889 260 L HN 0.027 nan 8.230 nan 0.000 0.433 261 K N 0.707 121.083 120.400 -0.039 0.000 2.077 261 K HA -0.242 4.078 4.320 -0.000 0.000 0.213 261 K C 2.122 178.711 176.600 -0.019 0.000 1.051 261 K CA 1.720 57.989 56.287 -0.029 0.000 0.929 261 K CB -0.257 32.232 32.500 -0.018 0.000 0.715 261 K HN 0.072 nan 8.250 nan 0.000 0.451 262 R N -0.133 120.366 120.500 -0.002 0.000 2.249 262 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 262 R C 1.013 177.336 176.300 0.039 0.000 1.121 262 R CA 1.335 57.444 56.100 0.014 0.000 0.997 262 R CB -0.035 30.287 30.300 0.036 0.000 0.867 262 R HN 0.396 nan 8.270 nan 0.000 0.465 263 Q N 0.393 120.229 119.800 0.060 0.000 2.286 263 Q HA 0.080 4.420 4.340 -0.000 0.000 0.281 263 Q C -0.675 175.358 176.000 0.054 0.000 0.897 263 Q CA -0.295 55.594 55.803 0.144 0.000 1.023 263 Q CB 1.229 30.063 28.738 0.160 0.000 1.151 263 Q HN 0.121 nan 8.270 nan 0.000 0.445 264 S N -0.912 114.772 115.700 -0.027 0.000 2.475 264 S HA 0.653 5.123 4.470 -0.000 0.000 0.281 264 S C 0.851 175.406 174.600 -0.076 0.000 1.198 264 S CA 0.076 58.247 58.200 -0.048 0.000 1.063 264 S CB 1.662 64.828 63.200 -0.055 0.000 0.972 264 S HN 0.409 nan 8.310 nan 0.000 0.486 265 A N 1.935 124.725 122.820 -0.050 0.000 3.595 265 A HA -0.173 4.147 4.320 -0.000 0.000 0.236 265 A C 1.228 178.803 177.584 -0.015 0.000 1.044 265 A CA 0.786 52.788 52.037 -0.060 0.000 1.645 265 A CB -2.596 16.337 19.000 -0.112 0.000 0.926 265 A HN 0.834 nan 8.150 nan 0.000 0.816 266 H N -0.142 118.908 119.070 -0.034 0.000 2.344 266 H HA 0.293 4.849 4.556 -0.000 0.000 0.307 266 H C 0.373 175.679 175.328 -0.036 0.000 1.057 266 H CA 2.082 58.113 56.048 -0.029 0.000 1.373 266 H CB 0.398 30.146 29.762 -0.022 0.000 1.421 266 H HN 0.536 nan 8.280 nan 0.000 0.532 267 T N 1.616 116.223 114.554 0.089 0.000 3.105 267 T HA 0.282 4.632 4.350 -0.000 0.000 0.321 267 T C -2.739 171.932 174.700 -0.048 0.000 1.135 267 T CA -1.079 61.023 62.100 0.002 0.000 1.053 267 T CB 2.474 71.329 68.868 -0.022 0.000 1.133 267 T HN -0.087 nan 8.240 nan 0.000 0.463 268 P HA 0.078 nan 4.420 nan 0.000 0.261 268 P C 1.105 178.311 177.300 -0.156 0.000 1.183 268 P CA -0.355 62.692 63.100 -0.088 0.000 0.761 268 P CB 0.414 32.075 31.700 -0.064 0.000 0.785 269 L N 4.802 125.895 121.223 -0.217 0.000 2.186 269 L HA -0.316 4.023 4.340 -0.000 0.000 0.221 269 L C 2.143 178.709 176.870 -0.507 0.000 1.087 269 L CA 2.020 56.596 54.840 -0.441 0.000 0.794 269 L CB -0.448 41.374 42.059 -0.395 0.000 0.893 269 L HN 0.373 nan 8.230 nan 0.000 0.442 270 R N -0.825 119.544 120.500 -0.220 0.000 2.151 270 R HA -0.155 4.185 4.340 -0.000 0.000 0.220 270 R C 2.180 178.366 176.300 -0.191 0.000 1.120 270 R CA 1.556 57.583 56.100 -0.121 0.000 0.882 270 R CB -1.196 29.062 30.300 -0.070 0.000 0.806 270 R HN 0.488 nan 8.270 nan 0.000 0.440 271 A N 1.328 124.048 122.820 -0.167 0.000 1.997 271 A HA -0.194 4.125 4.320 -0.000 0.000 0.221 271 A C 2.148 179.645 177.584 -0.146 0.000 1.172 271 A CA 1.348 53.285 52.037 -0.168 0.000 0.645 271 A CB -0.572 18.362 19.000 -0.110 0.000 0.813 271 A HN 0.287 nan 8.150 nan 0.000 0.454 272 L N -1.093 120.048 121.223 -0.136 0.000 1.994 272 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 272 L C 2.275 179.182 176.870 0.062 0.000 1.071 272 L CA 1.853 56.659 54.840 -0.056 0.000 0.745 272 L CB -0.930 41.040 42.059 -0.149 0.000 0.892 272 L HN 0.486 nan 8.230 nan 0.000 0.431 273 F N 0.042 119.944 119.950 -0.080 0.000 2.115 273 F HA -0.380 4.147 4.527 -0.000 0.000 0.300 273 F C 2.141 177.918 175.800 -0.038 0.000 1.092 273 F CA 1.324 59.291 58.000 -0.055 0.000 1.245 273 F CB -0.376 38.491 39.000 -0.221 0.000 0.995 273 F HN 0.260 nan 8.300 nan 0.000 0.481 274 D N 0.003 120.215 120.400 -0.314 0.000 2.097 274 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 274 D C 2.099 178.440 176.300 0.068 0.000 0.989 274 D CA 1.041 54.807 54.000 -0.390 0.000 0.827 274 D CB -0.186 40.294 40.800 -0.533 0.000 0.966 274 D HN -0.023 nan 8.370 nan 0.000 0.456 275 K N 0.238 120.651 120.400 0.022 0.000 2.113 275 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 275 K C 1.738 178.308 176.600 -0.049 0.000 1.047 275 K CA 1.130 57.406 56.287 -0.019 0.000 0.928 275 K CB -0.521 31.938 32.500 -0.069 0.000 0.716 275 K HN 0.516 nan 8.250 nan 0.000 0.446 276 H N 0.151 119.311 119.070 0.150 0.000 2.548 276 H HA 0.188 4.744 4.556 -0.000 0.000 0.265 276 H C 0.152 175.608 175.328 0.213 0.000 0.969 276 H CA 0.042 56.192 56.048 0.170 0.000 1.155 276 H CB 0.364 30.235 29.762 0.182 0.000 1.394 276 H HN 0.148 nan 8.280 nan 0.000 0.570 277 R N -0.090 120.639 120.500 0.381 0.000 3.741 277 R HA -0.149 4.191 4.340 -0.000 0.000 0.292 277 R C 0.503 176.954 176.300 0.253 0.000 1.176 277 R CA 0.526 56.841 56.100 0.357 0.000 0.794 277 R CB -1.822 28.605 30.300 0.211 0.000 1.213 277 R HN 0.142 nan 8.270 nan 0.000 0.494 278 V N -1.756 118.331 119.914 0.288 0.000 3.572 278 V HA -0.015 4.105 4.120 -0.000 0.000 0.260 278 V C 0.829 176.947 176.094 0.040 0.000 1.324 278 V CA 0.456 62.843 62.300 0.145 0.000 1.068 278 V CB -0.019 31.903 31.823 0.166 0.000 0.837 278 V HN 0.542 nan 8.190 nan 0.000 0.450 279 W N 4.594 125.886 121.300 -0.012 0.000 2.609 279 W HA 0.012 4.672 4.660 -0.000 0.000 0.482 279 W C 0.884 177.341 176.519 -0.103 0.000 0.964 279 W CA 0.524 57.758 57.345 -0.186 0.000 1.700 279 W CB -0.248 29.088 29.460 -0.205 0.000 1.478 279 W HN 0.497 nan 8.180 nan 0.000 0.403 280 Q N 2.080 121.559 119.800 -0.536 0.000 2.164 280 Q HA 0.124 4.464 4.340 -0.000 0.000 0.226 280 Q C 0.495 176.310 176.000 -0.308 0.000 0.813 280 Q CA 0.353 55.812 55.803 -0.573 0.000 0.978 280 Q CB 0.186 28.721 28.738 -0.338 0.000 1.149 280 Q HN 0.567 nan 8.270 nan 0.000 0.489 281 N N 0.455 119.014 118.700 -0.235 0.000 2.476 281 N HA -0.038 4.702 4.740 -0.000 0.000 0.324 281 N C 0.760 176.171 175.510 -0.166 0.000 1.114 281 N CA 0.492 53.465 53.050 -0.128 0.000 1.978 281 N CB -0.495 37.971 38.487 -0.036 0.000 2.208 281 N HN 0.096 nan 8.380 nan 0.000 1.160 282 R N 0.903 121.294 120.500 -0.181 0.000 2.350 282 R HA -0.061 4.279 4.340 -0.000 0.000 0.246 282 R C 0.490 176.649 176.300 -0.236 0.000 1.182 282 R CA 0.956 56.939 56.100 -0.194 0.000 1.030 282 R CB -0.177 30.017 30.300 -0.177 0.000 0.861 282 R HN 0.101 nan 8.270 nan 0.000 0.483 283 R N 0.459 120.786 120.500 -0.289 0.000 2.235 283 R HA 0.277 4.617 4.340 -0.000 0.000 0.338 283 R C -0.765 175.475 176.300 -0.100 0.000 1.087 283 R CA 0.647 56.524 56.100 -0.372 0.000 0.948 283 R CB 0.539 30.548 30.300 -0.484 0.000 1.099 283 R HN 0.307 nan 8.270 nan 0.000 0.483 288 E N 0.881 121.129 120.200 0.081 0.000 2.046 288 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 288 E C 2.627 179.241 176.600 0.022 0.000 0.982 288 E CA 1.339 57.762 56.400 0.037 0.000 0.800 288 E CB -0.097 29.613 29.700 0.017 0.000 0.756 288 E HN 0.353 nan 8.360 nan 0.000 0.449 289 A N 1.024 123.856 122.820 0.020 0.000 1.972 289 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 289 A C 2.173 179.763 177.584 0.010 0.000 1.169 289 A CA 0.936 52.974 52.037 0.003 0.000 0.635 289 A CB -0.552 18.445 19.000 -0.005 0.000 0.810 289 A HN 0.320 nan 8.150 nan 0.000 0.446 290 L N -0.327 120.913 121.223 0.029 0.000 2.093 290 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 290 L C 2.591 179.464 176.870 0.004 0.000 1.085 290 L CA 1.173 56.023 54.840 0.016 0.000 0.755 290 L CB -0.513 41.559 42.059 0.020 0.000 0.904 290 L HN 0.504 nan 8.230 nan 0.000 0.435 291 N N 0.799 119.506 118.700 0.011 0.000 2.084 291 N HA -0.201 4.538 4.740 -0.000 0.000 0.190 291 N C 1.769 177.279 175.510 0.000 0.000 1.030 291 N CA 1.506 54.559 53.050 0.004 0.000 0.849 291 N CB 0.136 38.629 38.487 0.010 0.000 1.012 291 N HN 0.090 nan 8.380 nan 0.000 0.423 292 R N -0.262 120.238 120.500 0.000 0.000 2.393 292 R HA 0.377 4.717 4.340 -0.000 0.000 0.244 292 R C -0.512 175.786 176.300 -0.004 0.000 0.920 292 R CA -0.036 56.063 56.100 -0.001 0.000 1.076 292 R CB 0.181 30.481 30.300 0.000 0.000 1.119 292 R HN 0.161 nan 8.270 nan 0.000 0.524 293 L N 1.344 122.562 121.223 -0.007 0.000 2.298 293 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 293 L C -0.080 176.786 176.870 -0.007 0.000 1.013 293 L CA -0.770 54.064 54.840 -0.010 0.000 0.824 293 L CB 1.817 43.867 42.059 -0.015 0.000 1.221 293 L HN 0.087 nan 8.230 nan 0.000 0.418 294 S N 1.295 116.992 115.700 -0.005 0.000 2.580 294 S HA 0.170 4.640 4.470 -0.000 0.000 0.274 294 S C 0.793 175.390 174.600 -0.005 0.000 1.329 294 S CA -0.808 57.389 58.200 -0.006 0.000 1.036 294 S CB 1.584 64.782 63.200 -0.003 0.000 0.919 294 S HN 0.620 nan 8.310 nan 0.000 0.515 295 Q N 2.109 121.905 119.800 -0.007 0.000 2.224 295 Q HA -0.139 4.201 4.340 -0.000 0.000 0.213 295 Q C 1.983 177.982 176.000 -0.002 0.000 0.998 295 Q CA 2.639 58.439 55.803 -0.006 0.000 0.895 295 Q CB -1.555 27.177 28.738 -0.009 0.000 0.926 295 Q HN 0.889 nan 8.270 nan 0.000 0.417 296 T N 0.285 114.838 114.554 -0.002 0.000 2.942 296 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 296 T C 1.647 176.349 174.700 0.003 0.000 1.062 296 T CA 0.938 63.038 62.100 0.001 0.000 1.139 296 T CB -0.069 68.800 68.868 0.001 0.000 0.883 296 T HN 0.316 nan 8.240 nan 0.000 0.468 297 Q N 0.298 120.099 119.800 0.001 0.000 1.993 297 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 297 Q C 2.247 178.248 176.000 0.001 0.000 0.984 297 Q CA 1.055 56.858 55.803 0.000 0.000 0.837 297 Q CB -0.358 28.378 28.738 -0.004 0.000 0.902 297 Q HN 0.268 nan 8.270 nan 0.000 0.423 298 L N 1.094 122.317 121.223 -0.000 0.000 1.978 298 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 298 L C 2.476 179.351 176.870 0.008 0.000 1.075 298 L CA 2.028 56.870 54.840 0.003 0.000 0.767 298 L CB -0.984 41.077 42.059 0.003 0.000 0.890 298 L HN 0.243 nan 8.230 nan 0.000 0.434 299 R N -0.597 119.908 120.500 0.008 0.000 2.159 299 R HA -0.296 4.044 4.340 -0.000 0.000 0.249 299 R C 2.179 178.487 176.300 0.012 0.000 1.136 299 R CA 2.478 58.584 56.100 0.010 0.000 0.951 299 R CB -0.364 29.941 30.300 0.008 0.000 0.876 299 R HN 0.562 nan 8.270 nan 0.000 0.440 300 Q N -0.487 119.319 119.800 0.011 0.000 2.084 300 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 300 Q C 2.265 178.275 176.000 0.016 0.000 0.978 300 Q CA 1.503 57.313 55.803 0.013 0.000 0.844 300 Q CB -0.191 28.554 28.738 0.012 0.000 0.898 300 Q HN 0.536 nan 8.270 nan 0.000 0.426 301 A N 0.674 123.503 122.820 0.015 0.000 1.948 301 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 301 A C 2.370 179.970 177.584 0.028 0.000 1.177 301 A CA 1.613 53.663 52.037 0.021 0.000 0.636 301 A CB -0.865 18.145 19.000 0.015 0.000 0.815 301 A HN 0.220 nan 8.150 nan 0.000 0.449 302 V N 0.109 120.037 119.914 0.024 0.000 2.237 302 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 302 V C 2.734 178.841 176.094 0.022 0.000 1.046 302 V CA 2.156 64.471 62.300 0.025 0.000 1.007 302 V CB -0.860 30.976 31.823 0.021 0.000 0.638 302 V HN 0.614 nan 8.190 nan 0.000 0.445 303 Q N -0.328 119.483 119.800 0.019 0.000 2.028 303 Q HA -0.287 4.053 4.340 -0.000 0.000 0.213 303 Q C 2.299 178.310 176.000 0.018 0.000 1.017 303 Q CA 2.258 58.071 55.803 0.017 0.000 0.875 303 Q CB -0.902 27.845 28.738 0.015 0.000 0.962 303 Q HN 0.545 nan 8.270 nan 0.000 0.413 304 L N 0.299 121.536 121.223 0.022 0.000 1.971 304 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 304 L C 2.667 179.551 176.870 0.024 0.000 1.072 304 L CA 1.072 55.927 54.840 0.025 0.000 0.758 304 L CB -0.637 41.442 42.059 0.034 0.000 0.889 304 L HN 0.253 nan 8.230 nan 0.000 0.433 305 L N -0.655 120.586 121.223 0.030 0.000 2.089 305 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 305 L C 2.565 179.442 176.870 0.012 0.000 1.079 305 L CA 1.730 56.585 54.840 0.026 0.000 0.758 305 L CB -0.378 41.702 42.059 0.035 0.000 0.891 305 L HN 0.397 nan 8.230 nan 0.000 0.433 306 T N -0.734 113.828 114.554 0.013 0.000 2.588 306 T HA -0.281 4.069 4.350 -0.000 0.000 0.261 306 T C 1.805 176.507 174.700 0.004 0.000 1.069 306 T CA 1.835 63.940 62.100 0.008 0.000 1.172 306 T CB -0.300 68.574 68.868 0.010 0.000 0.863 306 T HN 0.429 nan 8.240 nan 0.000 0.408 307 R N 0.786 121.290 120.500 0.006 0.000 2.200 307 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 307 R C 1.938 178.237 176.300 -0.002 0.000 1.127 307 R CA 1.733 57.835 56.100 0.004 0.000 0.989 307 R CB -0.635 29.670 30.300 0.008 0.000 0.869 307 R HN 0.290 nan 8.270 nan 0.000 0.459 308 T N 0.802 115.353 114.554 -0.005 0.000 2.698 308 T HA -0.132 4.218 4.350 -0.000 0.000 0.260 308 T C 1.399 176.080 174.700 -0.033 0.000 1.044 308 T CA 1.341 63.429 62.100 -0.020 0.000 1.149 308 T CB -0.315 68.540 68.868 -0.022 0.000 0.864 308 T HN 0.349 nan 8.240 nan 0.000 0.419 309 E N 1.527 121.709 120.200 -0.029 0.000 2.055 309 E HA -0.172 4.178 4.350 -0.000 0.000 0.209 309 E C 2.048 178.635 176.600 -0.022 0.000 1.036 309 E CA 1.533 57.914 56.400 -0.032 0.000 0.849 309 E CB -0.900 28.787 29.700 -0.021 0.000 0.767 309 E HN 0.422 nan 8.360 nan 0.000 0.461 310 L N -0.122 121.094 121.223 -0.012 0.000 1.951 310 L HA -0.298 4.042 4.340 -0.000 0.000 0.222 310 L C 2.609 179.477 176.870 -0.004 0.000 1.078 310 L CA 2.306 57.143 54.840 -0.005 0.000 0.778 310 L CB -1.167 40.892 42.059 -0.001 0.000 0.893 310 L HN 0.292 nan 8.230 nan 0.000 0.436 311 T N 0.289 114.838 114.554 -0.008 0.000 2.718 311 T HA -0.271 4.079 4.350 -0.000 0.000 0.266 311 T C 1.692 176.384 174.700 -0.014 0.000 1.033 311 T CA 1.922 64.016 62.100 -0.010 0.000 1.151 311 T CB -0.392 68.467 68.868 -0.015 0.000 0.853 311 T HN 0.188 nan 8.240 nan 0.000 0.466 312 L N 0.556 121.765 121.223 -0.024 0.000 2.141 312 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 312 L C 1.363 178.246 176.870 0.021 0.000 1.094 312 L CA 1.806 56.629 54.840 -0.028 0.000 0.763 312 L CB -0.213 41.810 42.059 -0.059 0.000 0.908 312 L HN 0.088 nan 8.230 nan 0.000 0.437 313 K N -1.481 118.933 120.400 0.024 0.000 2.676 313 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 313 K C 1.007 177.637 176.600 0.050 0.000 1.084 313 K CA -0.006 56.311 56.287 0.049 0.000 1.057 313 K CB 0.624 33.133 32.500 0.015 0.000 0.791 313 K HN 0.368 nan 8.250 nan 0.000 0.484 314 Q N 0.132 119.959 119.800 0.045 0.000 2.390 314 Q HA 0.062 4.402 4.340 -0.000 0.000 0.216 314 Q C 0.315 176.349 176.000 0.057 0.000 0.916 314 Q CA 0.687 56.513 55.803 0.038 0.000 0.911 314 Q CB 0.715 29.465 28.738 0.019 0.000 1.035 314 Q HN 0.151 nan 8.270 nan 0.000 0.541 315 D N -0.066 120.367 120.400 0.054 0.000 2.620 315 D HA 0.026 4.666 4.640 -0.000 0.000 0.260 315 D C -0.766 175.535 176.300 0.001 0.000 1.367 315 D CA -0.420 53.601 54.000 0.036 0.000 0.805 315 D CB 0.237 41.029 40.800 -0.014 0.000 1.096 315 D HN 0.227 nan 8.370 nan 0.000 0.488 316 Y N 1.805 122.092 120.300 -0.022 0.000 2.784 316 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 316 Y C 0.710 176.596 175.900 -0.023 0.000 1.367 316 Y CA 0.753 58.836 58.100 -0.028 0.000 1.126 316 Y CB -1.195 37.250 38.460 -0.026 0.000 1.491 316 Y HN 0.226 nan 8.280 nan 0.000 0.327 317 G N 3.578 112.253 108.800 -0.208 0.000 2.245 317 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.116 317 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.116 317 G C -0.324 174.483 174.900 -0.154 0.000 1.054 317 G CA -0.210 44.735 45.100 -0.257 0.000 0.728 317 G HN 0.920 nan 8.290 nan 0.000 0.483 318 Q N 1.499 121.243 119.800 -0.093 0.000 2.640 318 Q HA 0.499 4.838 4.340 -0.000 0.000 0.389 318 Q C 1.216 177.199 176.000 -0.028 0.000 1.012 318 Q CA 0.613 56.383 55.803 -0.055 0.000 1.060 318 Q CB -0.440 28.274 28.738 -0.039 0.000 1.332 318 Q HN 1.487 nan 8.270 nan 0.000 0.418 319 S N -1.848 113.843 115.700 -0.016 0.000 3.298 319 S HA -0.208 4.262 4.470 -0.000 0.000 0.273 319 S C 0.906 175.526 174.600 0.033 0.000 0.804 319 S CA 0.427 58.652 58.200 0.042 0.000 1.369 319 S CB -1.780 61.466 63.200 0.077 0.000 0.993 319 S HN 0.369 nan 8.310 nan 0.000 0.449 320 V N 1.283 121.161 119.914 -0.060 0.000 2.392 320 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 320 V C 2.224 178.299 176.094 -0.031 0.000 1.059 320 V CA 2.340 64.582 62.300 -0.097 0.000 1.051 320 V CB -1.174 30.517 31.823 -0.220 0.000 0.658 320 V HN 0.928 nan 8.190 nan 0.000 0.455 321 W N 0.075 121.352 121.300 -0.038 0.000 2.274 321 W HA -0.365 4.295 4.660 -0.000 0.000 0.314 321 W C 2.572 179.084 176.519 -0.012 0.000 1.254 321 W CA 1.655 58.976 57.345 -0.041 0.000 1.265 321 W CB -0.526 28.908 29.460 -0.043 0.000 1.141 321 W HN 0.265 nan 8.180 nan 0.000 0.505 322 A N 0.357 123.324 122.820 0.245 0.000 1.849 322 A HA -0.285 4.034 4.320 -0.000 0.000 0.217 322 A C 1.861 179.520 177.584 0.125 0.000 1.202 322 A CA 2.119 54.245 52.037 0.149 0.000 0.629 322 A CB -1.102 17.956 19.000 0.097 0.000 0.834 322 A HN 0.312 nan 8.150 nan 0.000 0.447 323 E N -0.102 120.150 120.200 0.087 0.000 2.055 323 E HA -0.267 4.082 4.350 -0.000 0.000 0.209 323 E C 2.104 178.762 176.600 0.098 0.000 1.036 323 E CA 1.494 57.934 56.400 0.067 0.000 0.849 323 E CB -0.756 28.961 29.700 0.028 0.000 0.767 323 E HN 0.627 nan 8.360 nan 0.000 0.461 324 L N 0.694 121.978 121.223 0.102 0.000 1.991 324 L HA -0.304 4.036 4.340 -0.000 0.000 0.221 324 L C 2.723 179.750 176.870 0.262 0.000 1.079 324 L CA 1.894 56.830 54.840 0.160 0.000 0.778 324 L CB -0.531 41.594 42.059 0.110 0.000 0.893 324 L HN 0.248 nan 8.230 nan 0.000 0.437 325 E N -0.534 119.822 120.200 0.259 0.000 2.114 325 E HA -0.248 4.101 4.350 -0.000 0.000 0.199 325 E C 2.026 178.727 176.600 0.168 0.000 1.008 325 E CA 1.314 57.856 56.400 0.237 0.000 0.810 325 E CB -0.290 29.516 29.700 0.176 0.000 0.739 325 E HN 0.591 nan 8.360 nan 0.000 0.456 326 G N 0.774 109.653 108.800 0.132 0.000 2.442 326 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.219 326 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.219 326 G C 1.435 176.386 174.900 0.084 0.000 1.141 326 G CA 0.389 45.545 45.100 0.093 0.000 0.763 326 G HN 0.163 nan 8.290 nan 0.000 0.554 327 L N 1.149 122.441 121.223 0.114 0.000 2.156 327 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 327 L C 2.959 179.869 176.870 0.067 0.000 1.095 327 L CA 1.503 56.403 54.840 0.100 0.000 0.770 327 L CB -0.999 41.149 42.059 0.148 0.000 0.914 327 L HN 0.221 nan 8.230 nan 0.000 0.439 328 S N 0.036 115.799 115.700 0.105 0.000 2.419 328 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 328 S C 2.003 176.541 174.600 -0.103 0.000 1.016 328 S CA 0.921 59.100 58.200 -0.035 0.000 0.974 328 S CB -0.073 63.161 63.200 0.057 0.000 0.786 328 S HN 0.363 nan 8.310 nan 0.000 0.492 329 L N 0.625 121.821 121.223 -0.046 0.000 2.127 329 L HA 0.122 4.462 4.340 -0.000 0.000 0.203 329 L C 2.137 178.921 176.870 -0.143 0.000 1.080 329 L CA 0.457 55.239 54.840 -0.097 0.000 0.768 329 L CB -0.434 41.634 42.059 0.014 0.000 0.924 329 L HN 0.275 nan 8.230 nan 0.000 0.444 330 L N 0.677 121.865 121.223 -0.059 0.000 2.549 330 L HA -0.123 4.217 4.340 -0.000 0.000 0.230 330 L C 1.822 178.643 176.870 -0.083 0.000 1.162 330 L CA 1.561 56.374 54.840 -0.045 0.000 0.834 330 L CB -0.477 41.579 42.059 -0.005 0.000 0.947 330 L HN 0.332 nan 8.230 nan 0.000 0.452 331 L N -2.470 118.672 121.223 -0.135 0.000 2.607 331 L HA -0.006 4.334 4.340 -0.000 0.000 0.228 331 L C 1.888 178.645 176.870 -0.190 0.000 1.123 331 L CA -0.223 54.533 54.840 -0.140 0.000 0.890 331 L CB 0.098 42.072 42.059 -0.141 0.000 1.103 331 L HN 0.238 nan 8.230 nan 0.000 0.468 332 C N -1.940 117.166 119.300 -0.325 0.000 2.478 332 C HA 0.221 4.681 4.460 -0.000 0.000 0.397 332 C C 0.938 175.772 174.990 -0.261 0.000 1.360 332 C CA -0.243 58.551 59.018 -0.374 0.000 2.191 332 C CB -0.005 27.390 27.740 -0.574 0.000 2.654 332 C HN 0.330 nan 8.230 nan 0.000 0.548 333 H N 1.426 120.484 119.070 -0.019 0.000 2.573 333 H HA 0.403 4.959 4.556 -0.000 0.000 0.351 333 H C -0.413 174.909 175.328 -0.009 0.000 1.163 333 H CA -0.429 55.611 56.048 -0.013 0.000 1.205 333 H CB 0.423 30.179 29.762 -0.010 0.000 1.605 333 H HN 0.311 nan 8.280 nan 0.000 0.525 334 K N 1.862 122.330 120.400 0.114 0.000 2.344 334 K HA 0.128 4.448 4.320 -0.000 0.000 0.260 334 K C -1.975 174.659 176.600 0.057 0.000 0.988 334 K CA -0.640 55.682 56.287 0.058 0.000 0.909 334 K CB -0.083 32.442 32.500 0.042 0.000 0.968 334 K HN 0.473 nan 8.250 nan 0.000 0.505 335 P HA 0.481 nan 4.420 nan 0.000 0.310 335 P C -1.299 176.014 177.300 0.023 0.000 1.259 335 P CA -0.776 62.342 63.100 0.031 0.000 0.928 335 P CB 1.450 33.164 31.700 0.023 0.000 1.372 336 L N -0.886 120.349 121.223 0.021 0.000 2.309 336 L HA 0.670 5.010 4.340 -0.000 0.000 0.261 336 L C 0.616 177.494 176.870 0.014 0.000 1.021 336 L CA -1.267 53.583 54.840 0.016 0.000 0.823 336 L CB 1.723 43.792 42.059 0.016 0.000 1.366 336 L HN 0.356 nan 8.230 nan 0.000 0.423 337 A N 0.925 123.752 122.820 0.011 0.000 3.074 337 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 337 A C -0.535 177.055 177.584 0.010 0.000 1.695 337 A CA -0.001 52.041 52.037 0.010 0.000 1.343 337 A CB -1.077 17.927 19.000 0.008 0.000 1.078 337 A HN 0.716 nan 8.150 nan 0.000 0.644 338 D N 0.000 120.407 120.400 0.012 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 338 D CA 0.000 54.008 54.000 0.012 0.000 0.868 338 D CB 0.000 40.807 40.800 0.012 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683