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 1fl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPRTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SIVHS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 L N 3.400 124.636 121.223 0.021 0.000 2.573 2 L HA 0.068 4.407 4.340 -0.002 0.000 0.290 2 L C -0.906 175.970 176.870 0.009 0.000 1.247 2 L CA 0.451 55.301 54.840 0.016 0.000 0.876 2 L CB 0.604 42.665 42.059 0.003 0.000 1.123 2 L HN 0.072 nan 8.230 nan 0.000 0.505 3 V N 6.049 125.970 119.914 0.013 0.000 2.488 3 V HA 0.346 4.464 4.120 -0.002 0.000 0.293 3 V C -0.221 175.887 176.094 0.023 0.000 1.027 3 V CA -0.704 61.610 62.300 0.023 0.000 0.862 3 V CB 1.579 33.421 31.823 0.032 0.000 1.008 3 V HN 0.608 nan 8.190 nan 0.000 0.428 4 M N 3.739 123.355 119.600 0.027 0.000 2.080 4 M HA 0.445 4.924 4.480 -0.002 0.000 0.350 4 M C -0.124 176.217 176.300 0.068 0.000 1.173 4 M CA 0.071 55.389 55.300 0.031 0.000 1.052 4 M CB 1.157 33.766 32.600 0.015 0.000 1.577 4 M HN 0.551 nan 8.290 nan 0.000 0.455 5 T N 3.808 118.405 114.554 0.072 0.000 2.786 5 T HA 0.464 4.812 4.350 -0.002 0.000 0.283 5 T C 0.059 174.822 174.700 0.105 0.000 0.992 5 T CA -0.656 61.495 62.100 0.085 0.000 0.954 5 T CB 1.681 70.592 68.868 0.073 0.000 0.934 5 T HN 0.509 nan 8.240 nan 0.000 0.440 6 Q N 1.426 121.296 119.800 0.117 0.000 2.205 6 Q HA 0.746 5.085 4.340 -0.002 0.000 0.249 6 Q C -0.569 175.502 176.000 0.118 0.000 0.948 6 Q CA -0.744 55.145 55.803 0.143 0.000 0.895 6 Q CB 1.619 30.454 28.738 0.161 0.000 1.249 6 Q HN 0.593 nan 8.270 nan 0.000 0.458 7 T N 1.908 116.537 114.554 0.126 0.000 3.225 7 T HA 0.317 4.665 4.350 -0.002 0.000 0.356 7 T C -2.672 172.080 174.700 0.087 0.000 1.460 7 T CA -0.845 61.311 62.100 0.093 0.000 1.126 7 T CB 1.683 70.598 68.868 0.079 0.000 1.321 7 T HN 0.446 nan 8.240 nan 0.000 0.478 8 P HA 0.287 nan 4.420 nan 0.000 0.277 8 P C 0.578 177.915 177.300 0.062 0.000 1.271 8 P CA -0.654 62.481 63.100 0.057 0.000 0.795 8 P CB 0.982 32.709 31.700 0.045 0.000 1.101 9 L N -0.680 120.575 121.223 0.053 0.000 2.240 9 L HA 0.077 4.415 4.340 -0.002 0.000 0.211 9 L C 0.851 177.748 176.870 0.046 0.000 1.106 9 L CA 1.646 56.515 54.840 0.047 0.000 0.793 9 L CB -0.426 41.659 42.059 0.043 0.000 0.927 9 L HN 0.430 nan 8.230 nan 0.000 0.446 10 S N -0.810 114.920 115.700 0.050 0.000 2.632 10 S HA 0.639 5.108 4.470 -0.002 0.000 0.289 10 S C -1.304 173.330 174.600 0.058 0.000 1.115 10 S CA -0.605 57.629 58.200 0.057 0.000 0.889 10 S CB 1.798 65.030 63.200 0.053 0.000 1.116 10 S HN 0.105 nan 8.310 nan 0.000 0.486 11 L N 3.485 124.749 121.223 0.067 0.000 2.676 11 L HA 0.615 4.954 4.340 -0.002 0.000 0.262 11 L C -3.063 173.848 176.870 0.068 0.000 0.965 11 L CA -1.168 53.706 54.840 0.056 0.000 0.920 11 L CB 1.997 44.081 42.059 0.041 0.000 1.260 11 L HN 0.391 nan 8.230 nan 0.000 0.422 12 P HA 0.475 nan 4.420 nan 0.000 0.295 12 P C -1.168 176.167 177.300 0.058 0.000 1.354 12 P CA -0.358 62.792 63.100 0.083 0.000 0.814 12 P CB 1.405 33.160 31.700 0.092 0.000 0.935 13 V N 0.713 120.658 119.914 0.051 0.000 2.769 13 V HA 0.663 4.782 4.120 -0.002 0.000 0.312 13 V C -0.192 175.913 176.094 0.017 0.000 1.061 13 V CA -0.819 61.493 62.300 0.020 0.000 0.931 13 V CB 2.162 33.983 31.823 -0.005 0.000 1.010 13 V HN 0.245 nan 8.190 nan 0.000 0.433 14 S N 4.714 120.415 115.700 0.002 0.000 2.513 14 S HA 0.466 4.934 4.470 -0.002 0.000 0.276 14 S C -0.106 174.480 174.600 -0.025 0.000 1.254 14 S CA -0.486 57.709 58.200 -0.010 0.000 1.053 14 S CB 1.083 64.279 63.200 -0.007 0.000 0.958 14 S HN 0.815 nan 8.310 nan 0.000 0.491 15 L N 3.483 124.686 121.223 -0.035 0.000 2.706 15 L HA 0.036 4.375 4.340 -0.002 0.000 0.282 15 L C 1.433 178.281 176.870 -0.037 0.000 1.219 15 L CA 2.085 56.902 54.840 -0.038 0.000 0.935 15 L CB -0.916 41.115 42.059 -0.047 0.000 1.204 15 L HN 1.124 nan 8.230 nan 0.000 0.491 16 G N 3.390 112.165 108.800 -0.042 0.000 2.254 16 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.225 16 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.225 16 G C 0.369 175.238 174.900 -0.051 0.000 1.003 16 G CA 0.244 45.317 45.100 -0.045 0.000 0.622 16 G HN 0.590 nan 8.290 nan 0.000 0.507 17 D N 0.264 120.635 120.400 -0.049 0.000 2.325 17 D HA 0.503 5.142 4.640 -0.002 0.000 0.262 17 D C 0.717 176.972 176.300 -0.075 0.000 1.263 17 D CA 0.268 54.237 54.000 -0.052 0.000 1.020 17 D CB 0.230 41.006 40.800 -0.039 0.000 1.117 17 D HN 0.396 nan 8.370 nan 0.000 0.545 18 Q N -0.371 119.384 119.800 -0.076 0.000 2.312 18 Q HA 0.634 4.972 4.340 -0.002 0.000 0.263 18 Q C -1.776 174.161 176.000 -0.103 0.000 0.995 18 Q CA -0.920 54.822 55.803 -0.102 0.000 0.853 18 Q CB 1.619 30.303 28.738 -0.091 0.000 1.300 18 Q HN 0.464 nan 8.270 nan 0.000 0.448 19 A N 2.345 125.079 122.820 -0.143 0.000 2.350 19 A HA 0.694 5.013 4.320 -0.002 0.000 0.324 19 A C -1.101 176.381 177.584 -0.170 0.000 1.118 19 A CA -0.506 51.445 52.037 -0.144 0.000 0.783 19 A CB 2.012 20.912 19.000 -0.166 0.000 1.236 19 A HN 0.577 nan 8.150 nan 0.000 0.457 20 S N 1.491 117.110 115.700 -0.134 0.000 2.536 20 S HA 0.818 5.287 4.470 -0.002 0.000 0.287 20 S C -1.012 173.523 174.600 -0.108 0.000 1.101 20 S CA -0.486 57.635 58.200 -0.132 0.000 0.950 20 S CB 0.486 63.636 63.200 -0.083 0.000 1.056 20 S HN 0.586 nan 8.310 nan 0.000 0.481 21 I N 2.380 122.875 120.570 -0.125 0.000 2.769 21 I HA 0.435 4.604 4.170 -0.002 0.000 0.298 21 I C -0.434 175.734 176.117 0.086 0.000 1.128 21 I CA -0.666 60.613 61.300 -0.034 0.000 1.031 21 I CB 2.612 40.569 38.000 -0.072 0.000 1.235 21 I HN 0.476 nan 8.210 nan 0.000 0.423 22 S N 2.747 118.560 115.700 0.188 0.000 2.532 22 S HA 0.521 4.989 4.470 -0.002 0.000 0.301 22 S C -1.266 173.542 174.600 0.346 0.000 1.083 22 S CA -0.511 57.850 58.200 0.267 0.000 1.025 22 S CB 1.972 65.268 63.200 0.160 0.000 1.056 22 S HN 0.697 nan 8.310 nan 0.000 0.494 23 c N 4.686 123.516 118.600 0.383 0.000 2.478 23 c HA 0.607 5.176 4.570 -0.002 0.000 0.334 23 c C -1.066 173.163 174.090 0.232 0.000 1.106 23 c CA -0.685 55.793 56.329 0.250 0.000 1.363 23 c CB -0.275 42.283 42.510 0.079 0.000 1.941 23 c HN 0.786 nan 8.230 nan 0.000 0.436 24 R N 3.827 124.424 120.500 0.162 0.000 2.338 24 R HA 0.482 4.821 4.340 -0.002 0.000 0.317 24 R C 0.333 176.694 176.300 0.103 0.000 0.968 24 R CA 0.002 56.191 56.100 0.147 0.000 0.849 24 R CB 2.013 32.378 30.300 0.108 0.000 1.128 24 R HN 0.934 nan 8.270 nan 0.000 0.448 25 S N 0.250 116.016 115.700 0.110 0.000 2.669 25 S HA 0.115 4.584 4.470 -0.002 0.000 0.270 25 S C 1.276 175.907 174.600 0.051 0.000 1.225 25 S CA -0.282 57.949 58.200 0.053 0.000 0.991 25 S CB 1.410 64.630 63.200 0.033 0.000 0.987 25 S HN 0.585 nan 8.310 nan 0.000 0.552 26 S N -0.069 115.651 115.700 0.034 0.000 2.470 26 S HA 0.030 4.499 4.470 -0.002 0.000 0.225 26 S C 0.855 175.482 174.600 0.044 0.000 1.006 26 S CA 0.505 58.727 58.200 0.037 0.000 0.934 26 S CB -0.687 62.532 63.200 0.031 0.000 0.778 26 S HN 0.958 nan 8.310 nan 0.000 0.517 27 Q N 1.181 121.010 119.800 0.050 0.000 2.576 27 Q HA 0.261 4.600 4.340 -0.002 0.000 0.418 27 Q C -1.277 174.762 176.000 0.065 0.000 0.610 27 Q CA -0.963 54.879 55.803 0.065 0.000 0.943 27 Q CB -0.344 28.449 28.738 0.091 0.000 1.415 27 Q HN 0.286 nan 8.270 nan 0.000 0.329 28 N N 1.276 120.050 118.700 0.123 0.000 2.217 28 N HA 0.096 4.835 4.740 -0.002 0.000 0.268 28 N C 0.707 176.383 175.510 0.277 0.000 1.290 28 N CA 1.717 54.887 53.050 0.200 0.000 0.831 28 N CB 0.577 39.176 38.487 0.187 0.000 1.057 28 N HN 0.952 nan 8.380 nan 0.000 0.481 29 G N 2.301 111.180 108.800 0.132 0.000 3.110 29 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.238 29 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.238 29 G C -0.327 174.567 174.900 -0.009 0.000 1.647 29 G CA 0.310 45.445 45.100 0.059 0.000 1.146 29 G HN 0.927 nan 8.290 nan 0.000 0.545 30 N N -0.457 118.174 118.700 -0.115 0.000 3.643 30 N HA 0.592 5.330 4.740 -0.002 0.000 0.336 30 N C -0.568 174.796 175.510 -0.244 0.000 1.559 30 N CA 0.716 53.663 53.050 -0.172 0.000 0.644 30 N CB 0.622 38.979 38.487 -0.216 0.000 2.909 30 N HN 1.447 nan 8.380 nan 0.000 0.592 31 T N -1.707 112.667 114.554 -0.300 0.000 2.840 31 T HA 0.507 4.855 4.350 -0.002 0.000 0.287 31 T C -1.690 172.812 174.700 -0.329 0.000 0.991 31 T CA -0.538 61.419 62.100 -0.238 0.000 0.964 31 T CB 0.031 68.893 68.868 -0.011 0.000 0.954 31 T HN 0.308 nan 8.240 nan 0.000 0.438 32 Y N 4.408 124.674 120.300 -0.058 0.000 2.676 32 Y HA 0.496 5.045 4.550 -0.002 0.000 0.338 32 Y C 0.108 175.897 175.900 -0.185 0.000 1.057 32 Y CA -1.572 56.481 58.100 -0.078 0.000 1.314 32 Y CB 0.604 39.031 38.460 -0.055 0.000 1.164 32 Y HN 0.499 nan 8.280 nan 0.000 0.509 33 L N 4.258 125.405 121.223 -0.128 0.000 2.342 33 L HA 0.549 4.888 4.340 -0.002 0.000 0.276 33 L C -0.840 175.885 176.870 -0.241 0.000 0.997 33 L CA -0.537 54.081 54.840 -0.370 0.000 0.838 33 L CB 1.109 42.645 42.059 -0.871 0.000 1.224 33 L HN 0.545 nan 8.230 nan 0.000 0.416 34 E N 3.732 123.825 120.200 -0.177 0.000 2.232 34 E HA 0.501 4.850 4.350 -0.002 0.000 0.264 34 E C -1.675 174.707 176.600 -0.363 0.000 0.973 34 E CA -0.020 56.279 56.400 -0.168 0.000 0.849 34 E CB 1.502 31.135 29.700 -0.112 0.000 1.198 34 E HN 0.464 nan 8.360 nan 0.000 0.407 35 W N 1.198 122.380 121.300 -0.196 0.000 2.619 35 W HA 0.414 5.073 4.660 -0.002 0.000 0.327 35 W C -1.151 175.229 176.519 -0.232 0.000 1.027 35 W CA -0.457 56.864 57.345 -0.040 0.000 1.233 35 W CB 0.859 30.360 29.460 0.068 0.000 1.370 35 W HN 0.431 nan 8.180 nan 0.000 0.453 36 Y N 3.191 123.762 120.300 0.452 0.000 2.509 36 Y HA 0.689 5.237 4.550 -0.003 0.000 0.341 36 Y C -0.419 175.673 175.900 0.321 0.000 1.038 36 Y CA -1.405 56.871 58.100 0.293 0.000 1.089 36 Y CB 1.779 40.358 38.460 0.199 0.000 1.241 36 Y HN 0.188 nan 8.280 nan 0.000 0.468 37 L N 2.705 124.098 121.223 0.283 0.000 2.409 37 L HA 0.521 4.860 4.340 -0.002 0.000 0.272 37 L C -1.208 175.656 176.870 -0.010 0.000 0.980 37 L CA -0.584 54.266 54.840 0.017 0.000 0.826 37 L CB 2.011 43.956 42.059 -0.190 0.000 1.268 37 L HN 0.722 nan 8.230 nan 0.000 0.407 38 Q N 4.149 123.941 119.800 -0.014 0.000 2.333 38 Q HA 0.473 4.811 4.340 -0.002 0.000 0.265 38 Q C -1.226 174.740 176.000 -0.056 0.000 0.989 38 Q CA -0.631 55.169 55.803 -0.005 0.000 0.842 38 Q CB 1.242 30.020 28.738 0.066 0.000 1.262 38 Q HN 0.656 nan 8.270 nan 0.000 0.451 39 K N 4.494 124.865 120.400 -0.049 0.000 2.138 39 K HA 0.410 4.729 4.320 -0.002 0.000 0.263 39 K C -2.493 174.096 176.600 -0.020 0.000 0.965 39 K CA -2.066 54.197 56.287 -0.039 0.000 0.868 39 K CB 1.244 33.727 32.500 -0.029 0.000 1.083 39 K HN 0.455 nan 8.250 nan 0.000 0.443 40 P HA -0.178 nan 4.420 nan 0.000 0.255 40 P C 0.556 177.850 177.300 -0.009 0.000 1.151 40 P CA 1.453 64.550 63.100 -0.004 0.000 0.767 40 P CB 0.086 31.785 31.700 -0.002 0.000 0.736 41 G N 1.897 110.691 108.800 -0.010 0.000 2.184 41 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.264 41 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.264 41 G C 0.254 175.142 174.900 -0.020 0.000 0.975 41 G CA -0.085 45.006 45.100 -0.015 0.000 0.642 41 G HN 0.553 nan 8.290 nan 0.000 0.536 42 Q N -0.311 119.476 119.800 -0.022 0.000 2.293 42 Q HA 0.691 5.030 4.340 -0.002 0.000 0.216 42 Q C -0.034 175.943 176.000 -0.038 0.000 1.003 42 Q CA -0.425 55.362 55.803 -0.026 0.000 0.995 42 Q CB 1.317 30.042 28.738 -0.021 0.000 1.172 42 Q HN 0.260 nan 8.270 nan 0.000 0.518 43 S N 0.920 116.593 115.700 -0.044 0.000 2.687 43 S HA 0.473 4.942 4.470 -0.002 0.000 0.283 43 S C -2.363 172.198 174.600 -0.065 0.000 1.170 43 S CA -1.129 57.031 58.200 -0.067 0.000 1.008 43 S CB 1.025 64.184 63.200 -0.068 0.000 1.026 43 S HN 0.331 nan 8.310 nan 0.000 0.541 44 P HA 0.258 nan 4.420 nan 0.000 0.270 44 P C -0.767 176.523 177.300 -0.017 0.000 1.223 44 P CA -0.184 62.870 63.100 -0.077 0.000 0.785 44 P CB 0.440 32.015 31.700 -0.209 0.000 0.923 45 K N 1.292 121.738 120.400 0.077 0.000 2.502 45 K HA 0.396 4.715 4.320 -0.002 0.000 0.257 45 K C -0.916 175.805 176.600 0.201 0.000 0.938 45 K CA -1.067 55.278 56.287 0.096 0.000 0.819 45 K CB 1.968 34.498 32.500 0.050 0.000 1.333 45 K HN 0.264 nan 8.250 nan 0.000 0.434 46 L N 2.785 124.074 121.223 0.110 0.000 2.426 46 L HA 0.182 4.520 4.340 -0.002 0.000 0.271 46 L C 0.384 177.236 176.870 -0.030 0.000 1.169 46 L CA 0.662 55.461 54.840 -0.069 0.000 0.836 46 L CB 0.135 41.970 42.059 -0.373 0.000 1.112 46 L HN 0.752 nan 8.230 nan 0.000 0.465 47 L N 3.932 125.133 121.223 -0.037 0.000 2.691 47 L HA 0.342 4.681 4.340 -0.002 0.000 0.185 47 L C -0.434 176.533 176.870 0.160 0.000 1.081 47 L CA -0.224 54.651 54.840 0.058 0.000 0.865 47 L CB 0.345 42.418 42.059 0.024 0.000 1.370 47 L HN 0.389 nan 8.230 nan 0.000 0.488 48 I N 0.190 120.858 120.570 0.163 0.000 2.466 48 I HA 0.186 4.355 4.170 -0.002 0.000 0.289 48 I C 0.133 176.371 176.117 0.202 0.000 1.026 48 I CA -0.669 60.765 61.300 0.224 0.000 1.078 48 I CB 1.290 39.461 38.000 0.285 0.000 1.249 48 I HN 0.143 nan 8.210 nan 0.000 0.429 49 Y N 5.402 125.744 120.300 0.071 0.000 2.280 49 Y HA 0.262 4.811 4.550 -0.003 0.000 0.267 49 Y C 2.167 178.123 175.900 0.094 0.000 1.070 49 Y CA 0.498 58.625 58.100 0.044 0.000 1.079 49 Y CB -1.109 37.391 38.460 0.067 0.000 1.026 49 Y HN 0.288 nan 8.280 nan 0.000 0.479 50 K N 0.112 120.519 120.400 0.012 0.000 2.000 50 K HA -0.117 4.201 4.320 -0.002 0.000 0.218 50 K C 1.310 177.921 176.600 0.018 0.000 1.053 50 K CA 3.483 59.794 56.287 0.041 0.000 0.946 50 K CB -0.440 32.025 32.500 -0.058 0.000 0.723 50 K HN 0.604 nan 8.250 nan 0.000 0.446 51 V N -6.303 113.620 119.914 0.015 0.000 3.051 51 V HA 0.087 4.206 4.120 -0.002 0.000 0.244 51 V C 0.770 176.969 176.094 0.175 0.000 1.746 51 V CA 0.343 62.733 62.300 0.150 0.000 1.010 51 V CB 0.377 32.326 31.823 0.210 0.000 0.967 51 V HN 0.261 nan 8.190 nan 0.000 0.393 52 S N -0.950 114.776 115.700 0.043 0.000 2.728 52 S HA 0.291 4.759 4.470 -0.002 0.000 0.257 52 S C 0.262 174.823 174.600 -0.066 0.000 1.060 52 S CA -0.159 58.057 58.200 0.027 0.000 1.126 52 S CB -0.249 62.961 63.200 0.018 0.000 1.099 52 S HN 0.404 nan 8.310 nan 0.000 0.617 53 N N 3.382 121.940 118.700 -0.237 0.000 2.416 53 N HA 0.099 4.838 4.740 -0.002 0.000 0.265 53 N C -0.408 174.905 175.510 -0.328 0.000 1.195 53 N CA 0.189 52.925 53.050 -0.525 0.000 0.943 53 N CB 0.736 38.412 38.487 -1.352 0.000 1.115 53 N HN 0.469 nan 8.380 nan 0.000 0.481 54 R N 3.408 123.898 120.500 -0.018 0.000 2.216 54 R HA 0.116 4.454 4.340 -0.002 0.000 0.332 54 R C -0.005 176.531 176.300 0.394 0.000 1.056 54 R CA -0.496 55.712 56.100 0.181 0.000 0.901 54 R CB 0.246 30.620 30.300 0.123 0.000 1.039 54 R HN 0.279 nan 8.270 nan 0.000 0.456 55 F N 3.149 123.284 119.950 0.308 0.000 2.532 55 F HA -0.019 4.506 4.527 -0.004 0.000 0.323 55 F C 1.527 177.396 175.800 0.114 0.000 1.234 55 F CA 1.049 59.188 58.000 0.230 0.000 1.323 55 F CB 0.632 39.698 39.000 0.110 0.000 1.183 55 F HN 0.754 nan 8.300 nan 0.000 0.589 56 S N 1.994 117.019 115.700 -1.124 0.000 3.058 56 S HA -0.236 4.232 4.470 -0.002 0.000 0.527 56 S C 1.654 176.045 174.600 -0.350 0.000 1.012 56 S CA 1.612 59.322 58.200 -0.816 0.000 3.254 56 S CB -1.400 61.071 63.200 -1.216 0.000 2.205 56 S HN 1.142 nan 8.310 nan 0.000 0.334 57 G N 0.768 109.398 108.800 -0.283 0.000 3.158 57 G HA2 0.227 4.186 3.960 -0.002 0.000 0.204 57 G HA3 0.227 4.186 3.960 -0.002 0.000 0.204 57 G C -0.036 174.843 174.900 -0.034 0.000 1.226 57 G CA 0.198 45.235 45.100 -0.105 0.000 1.039 57 G HN 0.480 nan 8.290 nan 0.000 0.496 58 V N 1.152 121.052 119.914 -0.023 0.000 2.432 58 V HA 0.198 4.317 4.120 -0.002 0.000 0.275 58 V C -1.484 174.655 176.094 0.074 0.000 1.043 58 V CA -1.616 60.685 62.300 0.002 0.000 0.925 58 V CB 1.571 33.400 31.823 0.010 0.000 0.985 58 V HN 0.112 nan 8.190 nan 0.000 0.466 59 P HA 0.050 nan 4.420 nan 0.000 0.272 59 P C 0.022 177.483 177.300 0.269 0.000 1.243 59 P CA -0.099 63.140 63.100 0.232 0.000 0.803 59 P CB 0.419 32.329 31.700 0.349 0.000 0.974 60 D N -1.343 119.156 120.400 0.165 0.000 2.339 60 D HA -0.008 4.630 4.640 -0.002 0.000 0.217 60 D C 1.146 177.487 176.300 0.068 0.000 1.050 60 D CA 0.287 54.356 54.000 0.115 0.000 0.856 60 D CB -0.390 40.443 40.800 0.055 0.000 0.922 60 D HN 0.203 nan 8.370 nan 0.000 0.518 61 R N -0.225 120.288 120.500 0.022 0.000 2.237 61 R HA 0.068 4.407 4.340 -0.002 0.000 0.219 61 R C -0.171 175.917 176.300 -0.354 0.000 1.080 61 R CA 0.424 56.389 56.100 -0.225 0.000 0.995 61 R CB -0.225 29.831 30.300 -0.407 0.000 0.875 61 R HN 0.205 nan 8.270 nan 0.000 0.462 62 F N 0.754 120.679 119.950 -0.042 0.000 2.394 62 F HA 0.235 4.759 4.527 -0.005 0.000 0.340 62 F C 0.541 176.296 175.800 -0.075 0.000 1.105 62 F CA -0.772 57.182 58.000 -0.076 0.000 1.124 62 F CB 1.555 40.533 39.000 -0.036 0.000 1.145 62 F HN -0.181 nan 8.300 nan 0.000 0.505 63 S N 1.207 116.920 115.700 0.021 0.000 2.572 63 S HA 0.792 5.261 4.470 -0.002 0.000 0.274 63 S C -0.596 173.971 174.600 -0.055 0.000 1.150 63 S CA -0.824 57.374 58.200 -0.004 0.000 0.944 63 S CB 1.271 64.455 63.200 -0.027 0.000 1.071 63 S HN 0.955 nan 8.310 nan 0.000 0.479 64 G N 1.333 110.140 108.800 0.012 0.000 2.451 64 G HA2 0.740 4.699 3.960 -0.002 0.000 0.303 64 G HA3 0.740 4.699 3.960 -0.002 0.000 0.303 64 G C -0.414 174.560 174.900 0.123 0.000 1.166 64 G CA -0.341 44.811 45.100 0.085 0.000 0.884 64 G HN 1.828 nan 8.290 nan 0.000 0.514 65 S N -1.448 114.383 115.700 0.218 0.000 2.611 65 S HA 0.835 5.304 4.470 -0.002 0.000 0.270 65 S C -0.264 174.418 174.600 0.137 0.000 1.131 65 S CA 0.023 58.307 58.200 0.140 0.000 0.826 65 S CB 1.278 64.504 63.200 0.044 0.000 1.095 65 S HN 2.663 nan 8.310 nan 0.000 0.461 66 G N 0.012 108.773 108.800 -0.065 0.000 2.515 66 G HA2 0.428 4.386 3.960 -0.002 0.000 0.686 66 G HA3 0.428 4.386 3.960 -0.002 0.000 0.686 66 G C -0.761 173.707 174.900 -0.720 0.000 1.274 66 G CA -0.279 44.585 45.100 -0.393 0.000 0.874 66 G HN 1.653 nan 8.290 nan 0.000 0.631 67 S N -1.188 113.976 115.700 -0.893 0.000 2.588 67 S HA 0.863 5.331 4.470 -0.002 0.000 0.269 67 S C 1.102 175.443 174.600 -0.431 0.000 1.157 67 S CA 1.105 58.939 58.200 -0.609 0.000 0.824 67 S CB 1.253 64.331 63.200 -0.204 0.000 1.126 67 S HN 2.846 nan 8.310 nan 0.000 0.464 68 G N 1.553 110.302 108.800 -0.086 0.000 5.266 68 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.262 68 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.262 68 G C 0.702 175.667 174.900 0.108 0.000 1.359 68 G CA 1.991 47.100 45.100 0.015 0.000 0.955 68 G HN 1.761 nan 8.290 nan 0.000 0.754 69 T N -3.028 111.541 114.554 0.024 0.000 3.252 69 T HA 0.396 4.744 4.350 -0.002 0.000 0.295 69 T C -0.294 174.476 174.700 0.117 0.000 0.897 69 T CA 0.985 63.167 62.100 0.137 0.000 0.905 69 T CB 0.898 69.809 68.868 0.072 0.000 1.202 69 T HN 0.797 nan 8.240 nan 0.000 0.592 70 D N 0.381 120.696 120.400 -0.141 0.000 2.593 70 D HA 0.528 5.167 4.640 -0.002 0.000 0.251 70 D C -1.570 174.494 176.300 -0.392 0.000 1.140 70 D CA -0.361 53.577 54.000 -0.104 0.000 0.855 70 D CB 1.359 42.101 40.800 -0.098 0.000 1.267 70 D HN 0.098 nan 8.370 nan 0.000 0.532 71 F N 0.856 120.881 119.950 0.124 0.000 2.576 71 F HA 0.462 4.988 4.527 -0.002 0.000 0.313 71 F C 0.351 176.344 175.800 0.322 0.000 1.078 71 F CA -0.551 57.578 58.000 0.215 0.000 0.921 71 F CB 2.658 41.796 39.000 0.230 0.000 1.232 71 F HN 0.019 nan 8.300 nan 0.000 0.459 72 T N 2.932 117.759 114.554 0.456 0.000 2.916 72 T HA 0.551 4.900 4.350 -0.002 0.000 0.298 72 T C -1.826 172.850 174.700 -0.040 0.000 1.031 72 T CA -0.463 61.778 62.100 0.235 0.000 0.993 72 T CB 1.847 70.760 68.868 0.074 0.000 1.045 72 T HN 0.427 nan 8.240 nan 0.000 0.454 73 L N 3.619 124.553 121.223 -0.481 0.000 2.313 73 L HA 0.659 4.998 4.340 -0.002 0.000 0.283 73 L C -0.844 175.740 176.870 -0.477 0.000 1.013 73 L CA -0.195 54.128 54.840 -0.861 0.000 0.816 73 L CB 0.733 41.715 42.059 -1.796 0.000 1.236 73 L HN 0.508 nan 8.230 nan 0.000 0.419 74 K N 6.224 126.421 120.400 -0.339 0.000 2.324 74 K HA 0.625 4.943 4.320 -0.002 0.000 0.253 74 K C -1.269 175.152 176.600 -0.298 0.000 0.932 74 K CA -0.512 55.615 56.287 -0.265 0.000 0.799 74 K CB 2.361 34.755 32.500 -0.178 0.000 1.154 74 K HN 0.511 nan 8.250 nan 0.000 0.425 75 I N 2.581 122.948 120.570 -0.338 0.000 2.420 75 I HA 0.105 4.274 4.170 -0.002 0.000 0.282 75 I C -0.174 175.748 176.117 -0.326 0.000 1.019 75 I CA -0.595 60.426 61.300 -0.465 0.000 1.130 75 I CB 1.695 39.361 38.000 -0.556 0.000 1.262 75 I HN 0.600 nan 8.210 nan 0.000 0.454 76 S N 5.722 121.251 115.700 -0.285 0.000 2.537 76 S HA 0.555 5.024 4.470 -0.002 0.000 0.275 76 S C 0.240 174.726 174.600 -0.190 0.000 1.272 76 S CA -0.638 57.447 58.200 -0.191 0.000 1.050 76 S CB 1.037 64.151 63.200 -0.143 0.000 0.961 76 S HN 0.716 nan 8.310 nan 0.000 0.496 77 R N 0.279 120.695 120.500 -0.139 0.000 2.983 77 R HA -0.090 4.249 4.340 -0.002 0.000 0.272 77 R C -0.609 175.614 176.300 -0.129 0.000 0.926 77 R CA 0.152 56.184 56.100 -0.112 0.000 0.667 77 R CB -2.352 27.892 30.300 -0.094 0.000 1.540 77 R HN 0.575 nan 8.270 nan 0.000 0.467 78 V N 1.517 121.360 119.914 -0.118 0.000 3.096 78 V HA 0.186 4.305 4.120 -0.002 0.000 0.306 78 V C 0.991 177.054 176.094 -0.053 0.000 1.088 78 V CA 0.748 62.988 62.300 -0.099 0.000 1.129 78 V CB 1.272 33.050 31.823 -0.075 0.000 1.014 78 V HN 0.632 nan 8.190 nan 0.000 0.486 79 E N 1.566 121.754 120.200 -0.020 0.000 2.447 79 E HA 0.611 4.960 4.350 -0.002 0.000 0.279 79 E C 0.527 177.136 176.600 0.016 0.000 1.053 79 E CA -0.274 56.123 56.400 -0.005 0.000 0.840 79 E CB 1.382 31.081 29.700 -0.002 0.000 1.409 79 E HN 0.493 nan 8.360 nan 0.000 0.461 80 A N 0.742 123.563 122.820 0.001 0.000 1.915 80 A HA -0.334 3.985 4.320 -0.002 0.000 0.220 80 A C 2.005 179.604 177.584 0.024 0.000 1.198 80 A CA 2.607 54.643 52.037 -0.002 0.000 0.647 80 A CB -1.029 17.960 19.000 -0.017 0.000 0.825 80 A HN 0.706 nan 8.150 nan 0.000 0.456 81 E N 0.613 120.839 120.200 0.045 0.000 2.110 81 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 81 E C 0.887 177.556 176.600 0.115 0.000 0.988 81 E CA 1.334 57.775 56.400 0.069 0.000 0.804 81 E CB -0.327 29.420 29.700 0.079 0.000 0.745 81 E HN 0.607 nan 8.360 nan 0.000 0.458 82 D N 0.294 120.795 120.400 0.169 0.000 2.368 82 D HA -0.074 4.565 4.640 -0.002 0.000 0.250 82 D C 0.385 176.840 176.300 0.260 0.000 1.142 82 D CA 0.154 54.328 54.000 0.289 0.000 0.925 82 D CB -0.406 40.585 40.800 0.317 0.000 0.896 82 D HN 0.254 nan 8.370 nan 0.000 0.525 83 L N 0.423 121.728 121.223 0.136 0.000 2.416 83 L HA 0.403 4.741 4.340 -0.002 0.000 0.272 83 L C 0.774 177.668 176.870 0.040 0.000 1.161 83 L CA 0.403 55.301 54.840 0.098 0.000 0.845 83 L CB 0.478 42.562 42.059 0.043 0.000 1.119 83 L HN 0.234 nan 8.230 nan 0.000 0.464 84 G N 2.987 111.806 108.800 0.031 0.000 2.346 84 G HA2 0.081 4.040 3.960 -0.002 0.000 0.294 84 G HA3 0.081 4.040 3.960 -0.002 0.000 0.294 84 G C -1.770 173.069 174.900 -0.102 0.000 1.294 84 G CA -0.583 44.482 45.100 -0.058 0.000 0.962 84 G HN 0.514 nan 8.290 nan 0.000 0.508 85 V N 0.532 120.358 119.914 -0.146 0.000 2.472 85 V HA 0.636 4.755 4.120 -0.002 0.000 0.290 85 V C -0.665 175.253 176.094 -0.293 0.000 1.037 85 V CA -0.492 61.713 62.300 -0.159 0.000 0.908 85 V CB 1.149 32.884 31.823 -0.147 0.000 0.985 85 V HN 0.587 nan 8.190 nan 0.000 0.454 86 Y N 3.592 123.853 120.300 -0.065 0.000 2.387 86 Y HA 0.680 5.229 4.550 -0.003 0.000 0.336 86 Y C -0.461 175.454 175.900 0.024 0.000 1.067 86 Y CA -0.522 57.648 58.100 0.117 0.000 1.114 86 Y CB 1.534 40.110 38.460 0.194 0.000 1.208 86 Y HN 0.522 nan 8.280 nan 0.000 0.458 87 Y N 0.846 121.439 120.300 0.488 0.000 2.512 87 Y HA 0.584 5.132 4.550 -0.003 0.000 0.348 87 Y C -0.323 175.823 175.900 0.410 0.000 0.990 87 Y CA -1.379 56.966 58.100 0.409 0.000 1.033 87 Y CB 1.641 40.270 38.460 0.283 0.000 1.259 87 Y HN 0.726 nan 8.280 nan 0.000 0.461 88 c N 0.589 119.367 118.600 0.297 0.000 2.454 88 c HA 0.854 5.423 4.570 -0.002 0.000 0.336 88 c C -0.950 173.229 174.090 0.149 0.000 1.189 88 c CA -1.243 54.936 56.329 -0.249 0.000 1.877 88 c CB 0.697 42.630 42.510 -0.961 0.000 2.348 88 c HN 0.752 nan 8.230 nan 0.000 0.508 89 F N 2.319 122.155 119.950 -0.189 0.000 2.569 89 F HA 0.583 5.109 4.527 -0.001 0.000 0.312 89 F C -0.643 174.987 175.800 -0.284 0.000 1.109 89 F CA -0.384 57.479 58.000 -0.228 0.000 0.919 89 F CB 1.945 40.852 39.000 -0.155 0.000 1.211 89 F HN 0.853 nan 8.300 nan 0.000 0.446 90 Q N 3.541 122.821 119.800 -0.867 0.000 2.340 90 Q HA 0.627 4.966 4.340 -0.002 0.000 0.259 90 Q C -0.483 175.028 176.000 -0.814 0.000 0.964 90 Q CA -0.575 54.827 55.803 -0.669 0.000 0.900 90 Q CB 1.627 30.054 28.738 -0.518 0.000 1.228 90 Q HN 0.849 nan 8.270 nan 0.000 0.449 91 G N 1.804 110.381 108.800 -0.372 0.000 4.644 91 G HA2 0.317 4.276 3.960 -0.002 0.000 0.307 91 G HA3 0.317 4.276 3.960 -0.002 0.000 0.307 91 G C -0.070 174.832 174.900 0.004 0.000 1.331 91 G CA -0.309 44.671 45.100 -0.200 0.000 1.059 91 G HN 0.598 nan 8.290 nan 0.000 0.590 92 S N -0.821 114.887 115.700 0.014 0.000 2.665 92 S HA 0.230 4.698 4.470 -0.002 0.000 0.240 92 S C 0.442 175.256 174.600 0.357 0.000 1.081 92 S CA 0.057 58.413 58.200 0.260 0.000 0.887 92 S CB 0.281 63.538 63.200 0.096 0.000 0.805 92 S HN 0.579 nan 8.310 nan 0.000 0.486 93 H N 0.897 119.969 119.070 0.003 0.000 2.492 93 H HA 0.605 5.160 4.556 -0.002 0.000 0.345 93 H C -0.689 174.598 175.328 -0.068 0.000 1.136 93 H CA -1.051 54.980 56.048 -0.028 0.000 1.202 93 H CB 1.903 31.635 29.762 -0.050 0.000 1.524 93 H HN 0.104 nan 8.280 nan 0.000 0.506 94 V N 0.812 120.770 119.914 0.074 0.000 2.547 94 V HA 0.439 4.558 4.120 -0.002 0.000 0.299 94 V C -1.894 174.200 176.094 0.001 0.000 1.040 94 V CA -1.829 60.479 62.300 0.013 0.000 0.913 94 V CB 1.078 32.907 31.823 0.010 0.000 0.992 94 V HN 0.685 nan 8.190 nan 0.000 0.449 95 P HA 0.302 nan 4.420 nan 0.000 0.271 95 P C -0.566 176.696 177.300 -0.063 0.000 1.244 95 P CA -0.446 62.643 63.100 -0.018 0.000 0.793 95 P CB 0.603 32.299 31.700 -0.007 0.000 0.984 96 R N 0.040 120.487 120.500 -0.089 0.000 2.531 96 R HA 0.471 4.810 4.340 -0.002 0.000 0.273 96 R C 0.001 176.133 176.300 -0.280 0.000 1.070 96 R CA 0.008 55.943 56.100 -0.276 0.000 1.112 96 R CB 0.535 30.758 30.300 -0.128 0.000 1.049 96 R HN 0.529 nan 8.270 nan 0.000 0.508 97 T N 2.051 116.278 114.554 -0.545 0.000 2.876 97 T HA 0.537 4.886 4.350 -0.002 0.000 0.289 97 T C -0.869 173.678 174.700 -0.254 0.000 1.014 97 T CA -0.423 61.515 62.100 -0.271 0.000 0.986 97 T CB 1.062 69.823 68.868 -0.178 0.000 1.021 97 T HN 0.197 nan 8.240 nan 0.000 0.458 98 F N 0.979 120.994 119.950 0.108 0.000 2.522 98 F HA 0.679 5.205 4.527 -0.002 0.000 0.324 98 F C 1.020 176.910 175.800 0.150 0.000 1.077 98 F CA -0.597 57.532 58.000 0.214 0.000 0.944 98 F CB 1.577 40.682 39.000 0.175 0.000 1.175 98 F HN 0.734 nan 8.300 nan 0.000 0.468 99 G N 0.482 109.562 108.800 0.467 0.000 2.588 99 G HA2 0.381 4.339 3.960 -0.002 0.000 0.278 99 G HA3 0.381 4.339 3.960 -0.002 0.000 0.278 99 G C 0.942 176.047 174.900 0.342 0.000 1.307 99 G CA -0.169 45.114 45.100 0.305 0.000 1.016 99 G HN 0.896 nan 8.290 nan 0.000 0.503 100 G N -1.711 107.224 108.800 0.224 0.000 2.712 100 G HA2 0.479 4.437 3.960 -0.002 0.000 0.212 100 G HA3 0.479 4.437 3.960 -0.002 0.000 0.212 100 G C 0.944 175.907 174.900 0.105 0.000 1.142 100 G CA 0.935 46.144 45.100 0.182 0.000 0.789 100 G HN 1.967 nan 8.290 nan 0.000 0.535 101 G N -1.486 107.290 108.800 -0.041 0.000 2.721 101 G HA2 0.113 4.071 3.960 -0.002 0.000 0.686 101 G HA3 0.113 4.071 3.960 -0.002 0.000 0.686 101 G C -0.565 174.205 174.900 -0.217 0.000 1.236 101 G CA -0.313 44.431 45.100 -0.593 0.000 0.786 101 G HN 0.580 nan 8.290 nan 0.000 0.616 102 T N 2.117 116.580 114.554 -0.151 0.000 2.840 102 T HA 0.513 4.862 4.350 -0.002 0.000 0.287 102 T C 0.173 174.913 174.700 0.067 0.000 0.991 102 T CA -0.608 61.507 62.100 0.025 0.000 0.964 102 T CB 1.578 70.519 68.868 0.121 0.000 0.954 102 T HN 0.702 nan 8.240 nan 0.000 0.438 103 K N 3.864 124.299 120.400 0.059 0.000 2.267 103 K HA 0.414 4.732 4.320 -0.002 0.000 0.282 103 K C -0.694 175.984 176.600 0.130 0.000 1.078 103 K CA -0.729 55.609 56.287 0.086 0.000 0.903 103 K CB 0.375 32.913 32.500 0.062 0.000 1.111 103 K HN 0.378 nan 8.250 nan 0.000 0.475 104 L N 5.125 126.464 121.223 0.193 0.000 2.261 104 L HA 0.228 4.567 4.340 -0.002 0.000 0.289 104 L C -0.710 176.252 176.870 0.153 0.000 1.059 104 L CA 0.091 55.041 54.840 0.183 0.000 0.816 104 L CB 0.694 42.919 42.059 0.276 0.000 1.191 104 L HN 0.637 nan 8.230 nan 0.000 0.431 105 E N 4.901 125.182 120.200 0.136 0.000 2.166 105 E HA 0.463 4.811 4.350 -0.002 0.000 0.275 105 E C -1.025 175.653 176.600 0.130 0.000 0.941 105 E CA -0.543 55.948 56.400 0.151 0.000 0.784 105 E CB 1.291 31.116 29.700 0.207 0.000 1.115 105 E HN 0.596 nan 8.360 nan 0.000 0.399 106 I N 4.616 125.243 120.570 0.096 0.000 2.363 106 I HA 0.069 4.238 4.170 -0.002 0.000 0.292 106 I C 0.407 176.543 176.117 0.032 0.000 1.075 106 I CA -0.390 60.934 61.300 0.040 0.000 1.333 106 I CB 0.255 38.246 38.000 -0.015 0.000 1.415 106 I HN 0.550 nan 8.210 nan 0.000 0.502 107 K N 8.164 128.592 120.400 0.048 0.000 2.276 107 K HA 0.591 4.909 4.320 -0.002 0.000 0.283 107 K C -0.429 176.073 176.600 -0.163 0.000 1.044 107 K CA -0.682 55.638 56.287 0.054 0.000 0.944 107 K CB 1.155 33.744 32.500 0.149 0.000 1.012 107 K HN 0.709 nan 8.250 nan 0.000 0.472 108 R N -0.279 119.932 120.500 -0.482 0.000 2.831 108 R HA 0.297 4.636 4.340 -0.002 0.000 0.266 108 R C -0.741 175.400 176.300 -0.265 0.000 1.051 108 R CA -0.946 54.920 56.100 -0.389 0.000 0.943 108 R CB 0.276 30.300 30.300 -0.459 0.000 1.228 108 R HN 0.724 nan 8.270 nan 0.000 0.467 109 T N -0.860 113.623 114.554 -0.119 0.000 2.908 109 T HA 0.096 4.444 4.350 -0.002 0.000 0.325 109 T C 0.607 175.358 174.700 0.086 0.000 1.092 109 T CA -0.611 61.490 62.100 0.001 0.000 1.125 109 T CB 0.470 69.341 68.868 0.004 0.000 1.016 109 T HN 0.315 nan 8.240 nan 0.000 0.550 110 V N 2.485 122.505 119.914 0.177 0.000 2.655 110 V HA 0.474 4.593 4.120 -0.002 0.000 0.300 110 V C 0.817 177.058 176.094 0.245 0.000 1.044 110 V CA 0.201 62.673 62.300 0.287 0.000 1.095 110 V CB 0.076 32.027 31.823 0.214 0.000 0.952 110 V HN 1.260 nan 8.190 nan 0.000 0.485 111 A N 4.634 127.659 122.820 0.342 0.000 2.353 111 A HA 0.842 5.161 4.320 -0.002 0.000 0.299 111 A C -0.025 177.730 177.584 0.285 0.000 1.089 111 A CA -0.223 51.969 52.037 0.259 0.000 0.736 111 A CB 1.281 20.411 19.000 0.216 0.000 1.195 111 A HN 1.240 nan 8.150 nan 0.000 0.447 112 A N 3.937 126.878 122.820 0.202 0.000 2.351 112 A HA 0.770 5.088 4.320 -0.002 0.000 0.257 112 A C -2.333 175.291 177.584 0.067 0.000 1.087 112 A CA -1.382 50.739 52.037 0.140 0.000 0.798 112 A CB -0.130 18.942 19.000 0.120 0.000 1.033 112 A HN 0.608 nan 8.150 nan 0.000 0.488 113 P HA 0.260 nan 4.420 nan 0.000 0.282 113 P C -0.812 176.504 177.300 0.028 0.000 1.249 113 P CA -0.239 62.887 63.100 0.044 0.000 0.806 113 P CB 1.267 32.840 31.700 -0.211 0.000 0.984 114 S N 1.324 117.078 115.700 0.090 0.000 2.422 114 S HA 0.324 4.793 4.470 -0.002 0.000 0.308 114 S C 0.242 174.805 174.600 -0.062 0.000 1.097 114 S CA -0.651 57.541 58.200 -0.012 0.000 1.099 114 S CB 0.549 63.797 63.200 0.079 0.000 0.976 114 S HN 0.203 nan 8.310 nan 0.000 0.471 115 V N 4.447 124.219 119.914 -0.236 0.000 2.509 115 V HA 0.542 4.661 4.120 -0.002 0.000 0.284 115 V C -0.607 175.217 176.094 -0.449 0.000 1.047 115 V CA -0.351 61.832 62.300 -0.195 0.000 0.952 115 V CB 0.220 31.955 31.823 -0.148 0.000 0.988 115 V HN 0.739 nan 8.190 nan 0.000 0.469 116 F N 3.924 123.863 119.950 -0.018 0.000 2.588 116 F HA 0.700 5.227 4.527 -0.001 0.000 0.314 116 F C -0.245 175.458 175.800 -0.162 0.000 1.069 116 F CA -0.702 57.218 58.000 -0.132 0.000 0.931 116 F CB 2.057 40.970 39.000 -0.146 0.000 1.260 116 F HN 0.307 nan 8.300 nan 0.000 0.465 117 I N 2.537 123.025 120.570 -0.137 0.000 2.534 117 I HA 0.504 4.673 4.170 -0.002 0.000 0.288 117 I C -1.848 174.112 176.117 -0.261 0.000 1.077 117 I CA -0.539 60.764 61.300 0.004 0.000 1.051 117 I CB 1.118 39.273 38.000 0.257 0.000 1.234 117 I HN 0.411 nan 8.210 nan 0.000 0.425 118 F N 8.581 128.629 119.950 0.163 0.000 2.444 118 F HA 0.605 5.130 4.527 -0.003 0.000 0.342 118 F C -2.144 173.583 175.800 -0.121 0.000 1.121 118 F CA -2.258 55.733 58.000 -0.016 0.000 0.997 118 F CB 1.206 40.207 39.000 0.002 0.000 1.130 118 F HN 0.238 nan 8.300 nan 0.000 0.454 119 P HA 0.215 nan 4.420 nan 0.000 0.278 119 P C -2.690 174.509 177.300 -0.169 0.000 1.258 119 P CA -1.780 61.099 63.100 -0.368 0.000 0.811 119 P CB 0.534 31.766 31.700 -0.780 0.000 1.063 120 P HA -0.015 nan 4.420 nan 0.000 0.265 120 P C 0.372 177.575 177.300 -0.162 0.000 1.193 120 P CA 0.330 63.277 63.100 -0.255 0.000 0.765 120 P CB 0.174 31.581 31.700 -0.489 0.000 0.823 121 S N 1.963 117.593 115.700 -0.117 0.000 2.572 121 S HA -0.001 4.468 4.470 -0.002 0.000 0.267 121 S C 0.914 175.474 174.600 -0.067 0.000 1.361 121 S CA -0.161 57.993 58.200 -0.077 0.000 1.009 121 S CB 0.409 63.568 63.200 -0.069 0.000 0.888 121 S HN 0.427 nan 8.310 nan 0.000 0.553 122 D N 0.678 121.055 120.400 -0.038 0.000 2.137 122 D HA -0.070 4.569 4.640 -0.002 0.000 0.202 122 D C 1.860 178.143 176.300 -0.027 0.000 0.970 122 D CA 1.380 55.367 54.000 -0.021 0.000 0.837 122 D CB -0.358 40.438 40.800 -0.006 0.000 0.981 122 D HN 0.826 nan 8.370 nan 0.000 0.475 123 E N 1.442 121.623 120.200 -0.031 0.000 2.097 123 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 123 E C 1.945 178.521 176.600 -0.039 0.000 1.000 123 E CA 1.392 57.773 56.400 -0.031 0.000 0.804 123 E CB -0.227 29.454 29.700 -0.033 0.000 0.740 123 E HN 0.259 nan 8.360 nan 0.000 0.454 124 Q N -0.522 119.245 119.800 -0.055 0.000 2.297 124 Q HA -0.043 4.296 4.340 -0.002 0.000 0.204 124 Q C 2.066 178.026 176.000 -0.068 0.000 0.962 124 Q CA 0.737 56.501 55.803 -0.066 0.000 0.879 124 Q CB 0.021 28.706 28.738 -0.089 0.000 0.947 124 Q HN 0.405 nan 8.270 nan 0.000 0.462 125 L N 0.208 121.393 121.223 -0.064 0.000 2.240 125 L HA -0.111 4.228 4.340 -0.002 0.000 0.211 125 L C 2.229 179.087 176.870 -0.020 0.000 1.106 125 L CA 0.850 55.661 54.840 -0.049 0.000 0.793 125 L CB -0.132 41.910 42.059 -0.029 0.000 0.927 125 L HN 0.133 nan 8.230 nan 0.000 0.446 126 K N -0.310 120.079 120.400 -0.017 0.000 2.103 126 K HA -0.142 4.176 4.320 -0.002 0.000 0.207 126 K C 2.254 178.847 176.600 -0.012 0.000 1.048 126 K CA 1.595 57.877 56.287 -0.009 0.000 0.930 126 K CB -0.165 32.329 32.500 -0.010 0.000 0.716 126 K HN 0.184 nan 8.250 nan 0.000 0.444 127 S N -0.470 115.217 115.700 -0.021 0.000 2.359 127 S HA -0.125 4.343 4.470 -0.002 0.000 0.224 127 S C 1.555 176.145 174.600 -0.017 0.000 1.035 127 S CA 1.526 59.714 58.200 -0.021 0.000 1.018 127 S CB -0.177 63.005 63.200 -0.030 0.000 0.876 127 S HN 0.656 nan 8.310 nan 0.000 0.448 128 G N -0.426 108.362 108.800 -0.019 0.000 2.200 128 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.145 128 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.145 128 G C 0.004 174.894 174.900 -0.017 0.000 1.021 128 G CA -0.032 45.062 45.100 -0.010 0.000 0.720 128 G HN 0.469 nan 8.290 nan 0.000 0.494 129 T N -0.006 114.523 114.554 -0.041 0.000 2.903 129 T HA 0.806 5.155 4.350 -0.002 0.000 0.299 129 T C -0.621 174.008 174.700 -0.118 0.000 1.093 129 T CA 0.343 62.407 62.100 -0.060 0.000 1.002 129 T CB 2.053 70.889 68.868 -0.053 0.000 1.127 129 T HN 1.465 nan 8.240 nan 0.000 0.488 130 A N 1.424 124.142 122.820 -0.170 0.000 2.374 130 A HA 0.770 5.088 4.320 -0.002 0.000 0.305 130 A C -0.541 176.878 177.584 -0.275 0.000 1.053 130 A CA -0.663 51.183 52.037 -0.318 0.000 0.726 130 A CB 1.331 19.955 19.000 -0.627 0.000 1.229 130 A HN 0.620 nan 8.150 nan 0.000 0.431 131 S N 1.161 116.709 115.700 -0.252 0.000 2.566 131 S HA 0.500 4.968 4.470 -0.002 0.000 0.324 131 S C -0.389 174.103 174.600 -0.180 0.000 1.081 131 S CA -0.433 57.655 58.200 -0.188 0.000 1.105 131 S CB 1.178 64.307 63.200 -0.118 0.000 0.981 131 S HN 0.606 nan 8.310 nan 0.000 0.464 132 V N 4.144 123.931 119.914 -0.211 0.000 2.439 132 V HA 0.473 4.592 4.120 -0.002 0.000 0.282 132 V C -0.113 176.001 176.094 0.033 0.000 1.039 132 V CA -0.583 61.647 62.300 -0.116 0.000 0.913 132 V CB 1.451 33.112 31.823 -0.269 0.000 0.983 132 V HN 0.613 nan 8.190 nan 0.000 0.460 133 V N 4.213 124.302 119.914 0.291 0.000 2.448 133 V HA 0.385 4.504 4.120 -0.002 0.000 0.295 133 V C -0.217 176.270 176.094 0.654 0.000 1.025 133 V CA -0.460 62.099 62.300 0.432 0.000 0.859 133 V CB 1.776 33.761 31.823 0.271 0.000 0.988 133 V HN 1.020 nan 8.190 nan 0.000 0.431 134 c N 6.645 125.629 118.600 0.639 0.000 2.351 134 c HA 0.806 5.375 4.570 -0.002 0.000 0.326 134 c C -0.469 173.820 174.090 0.332 0.000 1.272 134 c CA -0.609 55.968 56.329 0.412 0.000 1.650 134 c CB 0.654 43.193 42.510 0.049 0.000 2.257 134 c HN 0.842 nan 8.230 nan 0.000 0.505 135 L N 6.519 127.952 121.223 0.351 0.000 2.325 135 L HA 0.706 5.045 4.340 -0.002 0.000 0.281 135 L C -1.256 175.799 176.870 0.309 0.000 1.004 135 L CA -0.129 54.920 54.840 0.349 0.000 0.823 135 L CB 1.272 43.603 42.059 0.453 0.000 1.236 135 L HN 0.558 nan 8.230 nan 0.000 0.415 136 L N 5.761 127.143 121.223 0.265 0.000 2.283 136 L HA 0.461 4.800 4.340 -0.002 0.000 0.281 136 L C 0.098 177.211 176.870 0.405 0.000 1.033 136 L CA 0.227 55.225 54.840 0.262 0.000 0.848 136 L CB 0.663 42.809 42.059 0.146 0.000 1.226 136 L HN 0.645 nan 8.230 nan 0.000 0.429 137 N N 2.731 121.653 118.700 0.370 0.000 2.473 137 N HA 0.230 4.969 4.740 -0.002 0.000 0.291 137 N C -0.482 175.175 175.510 0.245 0.000 1.083 137 N CA -0.566 52.662 53.050 0.297 0.000 0.951 137 N CB 0.717 39.390 38.487 0.310 0.000 1.164 137 N HN 0.625 nan 8.380 nan 0.000 0.480 138 N N 1.858 120.612 118.700 0.090 0.000 2.637 138 N HA -0.247 4.492 4.740 -0.002 0.000 0.287 138 N C -1.294 174.266 175.510 0.084 0.000 1.130 138 N CA 0.451 53.505 53.050 0.007 0.000 0.764 138 N CB -0.991 37.519 38.487 0.038 0.000 0.935 138 N HN 0.331 nan 8.380 nan 0.000 0.558 139 F N -0.122 119.874 119.950 0.076 0.000 2.691 139 F HA 0.863 5.391 4.527 0.001 0.000 0.334 139 F C -0.706 175.233 175.800 0.232 0.000 1.107 139 F CA -1.445 56.576 58.000 0.034 0.000 0.991 139 F CB 1.219 40.083 39.000 -0.227 0.000 1.400 139 F HN 0.087 nan 8.300 nan 0.000 0.503 140 Y N 1.253 121.834 120.300 0.469 0.000 2.457 140 Y HA 0.427 4.976 4.550 -0.001 0.000 0.322 140 Y C -2.958 173.293 175.900 0.586 0.000 1.218 140 Y CA -1.874 56.524 58.100 0.496 0.000 1.116 140 Y CB 1.894 40.518 38.460 0.273 0.000 1.335 140 Y HN 0.575 nan 8.280 nan 0.000 0.452 141 P HA 0.066 nan 4.420 nan 0.000 0.291 141 P C 0.312 177.604 177.300 -0.013 0.000 1.287 141 P CA 0.176 62.844 63.100 -0.720 0.000 0.767 141 P CB 0.938 32.338 31.700 -0.501 0.000 1.290 142 R N -0.448 119.881 120.500 -0.284 0.000 2.090 142 R HA -0.027 4.312 4.340 -0.002 0.000 0.228 142 R C 0.525 176.853 176.300 0.048 0.000 1.110 142 R CA 0.921 56.823 56.100 -0.329 0.000 0.973 142 R CB -0.564 29.283 30.300 -0.756 0.000 0.869 142 R HN 0.551 nan 8.270 nan 0.000 0.440 143 E N 0.948 121.140 120.200 -0.014 0.000 2.465 143 E HA 0.240 4.588 4.350 -0.002 0.000 0.260 143 E C -0.639 175.974 176.600 0.022 0.000 0.980 143 E CA 0.210 56.602 56.400 -0.015 0.000 0.927 143 E CB 0.567 30.227 29.700 -0.066 0.000 0.934 143 E HN 0.222 nan 8.360 nan 0.000 0.459 144 A N 2.957 125.750 122.820 -0.046 0.000 2.530 144 A HA 0.328 4.647 4.320 -0.002 0.000 0.297 144 A C -0.616 176.902 177.584 -0.110 0.000 1.059 144 A CA -0.925 51.037 52.037 -0.124 0.000 0.782 144 A CB 1.123 19.850 19.000 -0.454 0.000 1.301 144 A HN 0.512 nan 8.150 nan 0.000 0.394 145 K N 1.650 121.989 120.400 -0.101 0.000 2.098 145 K HA 0.770 5.089 4.320 -0.002 0.000 0.261 145 K C -1.285 175.244 176.600 -0.118 0.000 0.987 145 K CA -0.360 55.874 56.287 -0.088 0.000 0.916 145 K CB 1.368 33.825 32.500 -0.072 0.000 1.039 145 K HN 0.559 nan 8.250 nan 0.000 0.455 146 V N 3.740 123.586 119.914 -0.113 0.000 2.612 146 V HA 0.243 4.362 4.120 -0.002 0.000 0.301 146 V C -1.171 174.811 176.094 -0.187 0.000 1.059 146 V CA -0.826 61.362 62.300 -0.185 0.000 0.886 146 V CB 1.728 33.435 31.823 -0.194 0.000 1.007 146 V HN 0.831 nan 8.190 nan 0.000 0.426 147 Q N 2.894 122.554 119.800 -0.234 0.000 2.337 147 Q HA 0.475 4.813 4.340 -0.002 0.000 0.270 147 Q C -1.600 174.281 176.000 -0.198 0.000 1.043 147 Q CA -0.540 55.176 55.803 -0.145 0.000 0.794 147 Q CB 2.985 31.684 28.738 -0.065 0.000 1.281 147 Q HN 0.720 nan 8.270 nan 0.000 0.446 148 W N 1.989 123.298 121.300 0.016 0.000 2.438 148 W HA 0.409 5.067 4.660 -0.003 0.000 0.324 148 W C -0.008 176.502 176.519 -0.016 0.000 1.119 148 W CA -0.440 56.919 57.345 0.022 0.000 1.221 148 W CB 1.164 30.656 29.460 0.054 0.000 1.253 148 W HN 0.211 nan 8.180 nan 0.000 0.555 149 K N 2.622 123.169 120.400 0.245 0.000 2.656 149 K HA 0.332 4.651 4.320 -0.002 0.000 0.241 149 K C -1.366 175.208 176.600 -0.043 0.000 0.967 149 K CA -0.719 55.602 56.287 0.058 0.000 0.946 149 K CB 1.749 34.248 32.500 -0.002 0.000 1.164 149 K HN 0.151 nan 8.250 nan 0.000 0.459 150 V N 3.606 123.426 119.914 -0.158 0.000 2.322 150 V HA 0.083 4.202 4.120 -0.002 0.000 0.258 150 V C -0.118 175.709 176.094 -0.446 0.000 1.074 150 V CA -0.289 61.745 62.300 -0.443 0.000 0.909 150 V CB 0.238 31.757 31.823 -0.508 0.000 1.090 150 V HN 0.837 nan 8.190 nan 0.000 0.486 151 D N 4.452 124.629 120.400 -0.371 0.000 2.760 151 D HA -0.174 4.465 4.640 -0.002 0.000 0.244 151 D C 0.919 177.124 176.300 -0.159 0.000 1.096 151 D CA 0.843 54.699 54.000 -0.239 0.000 0.716 151 D CB -1.166 39.512 40.800 -0.204 0.000 1.075 151 D HN 0.811 nan 8.370 nan 0.000 0.434 152 N N -2.867 115.753 118.700 -0.132 0.000 2.857 152 N HA -0.252 4.487 4.740 -0.002 0.000 0.242 152 N C 0.230 175.695 175.510 -0.076 0.000 0.983 152 N CA 1.541 54.540 53.050 -0.086 0.000 0.934 152 N CB -1.056 37.390 38.487 -0.067 0.000 1.115 152 N HN 0.615 nan 8.380 nan 0.000 0.593 153 A N 0.735 123.493 122.820 -0.104 0.000 2.320 153 A HA 0.537 4.856 4.320 -0.002 0.000 0.287 153 A C 0.474 178.027 177.584 -0.051 0.000 1.181 153 A CA -0.437 51.550 52.037 -0.084 0.000 0.831 153 A CB 0.744 19.670 19.000 -0.124 0.000 1.102 153 A HN 0.255 nan 8.150 nan 0.000 0.513 154 L N 1.961 123.171 121.223 -0.021 0.000 2.473 154 L HA 0.296 4.635 4.340 -0.002 0.000 0.268 154 L C 0.119 177.005 176.870 0.027 0.000 1.215 154 L CA 0.822 55.670 54.840 0.013 0.000 0.823 154 L CB 0.554 42.619 42.059 0.010 0.000 1.099 154 L HN 0.733 nan 8.230 nan 0.000 0.483 155 Q N 1.964 121.809 119.800 0.076 0.000 2.458 155 Q HA 0.744 5.083 4.340 -0.002 0.000 0.282 155 Q C -1.210 174.845 176.000 0.092 0.000 1.106 155 Q CA -0.612 55.241 55.803 0.083 0.000 0.814 155 Q CB 1.954 30.768 28.738 0.126 0.000 1.425 155 Q HN 0.768 nan 8.270 nan 0.000 0.437 156 S N -2.632 113.113 115.700 0.074 0.000 2.558 156 S HA 0.541 5.010 4.470 -0.002 0.000 0.277 156 S C 0.194 174.827 174.600 0.056 0.000 1.143 156 S CA 0.022 58.264 58.200 0.071 0.000 0.865 156 S CB 1.205 64.435 63.200 0.050 0.000 1.102 156 S HN 1.185 nan 8.310 nan 0.000 0.454 157 G N 2.167 111.002 108.800 0.058 0.000 2.225 157 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.267 157 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.267 157 G C 0.212 175.135 174.900 0.038 0.000 1.024 157 G CA 0.635 45.762 45.100 0.045 0.000 0.784 157 G HN 1.813 nan 8.290 nan 0.000 0.507 158 N N -1.294 117.431 118.700 0.042 0.000 2.301 158 N HA 0.261 5.000 4.740 -0.002 0.000 0.247 158 N C -0.126 175.386 175.510 0.004 0.000 1.347 158 N CA 0.620 53.680 53.050 0.017 0.000 0.844 158 N CB 0.124 38.615 38.487 0.007 0.000 1.332 158 N HN 0.999 nan 8.380 nan 0.000 0.494 159 S N -0.105 115.626 115.700 0.051 0.000 2.533 159 S HA 0.587 5.056 4.470 -0.002 0.000 0.271 159 S C -1.302 173.369 174.600 0.119 0.000 1.143 159 S CA -0.824 57.429 58.200 0.087 0.000 0.891 159 S CB 2.044 65.358 63.200 0.190 0.000 1.105 159 S HN 0.314 nan 8.310 nan 0.000 0.468 160 Q N 1.091 120.963 119.800 0.119 0.000 2.389 160 Q HA 0.709 5.048 4.340 -0.002 0.000 0.277 160 Q C -1.297 174.778 176.000 0.126 0.000 1.082 160 Q CA -1.044 54.822 55.803 0.106 0.000 0.810 160 Q CB 2.105 30.885 28.738 0.069 0.000 1.374 160 Q HN 0.741 nan 8.270 nan 0.000 0.422 161 E N 0.634 120.900 120.200 0.111 0.000 2.259 161 E HA 0.662 5.010 4.350 -0.002 0.000 0.257 161 E C -1.059 175.597 176.600 0.092 0.000 0.998 161 E CA -1.134 55.335 56.400 0.115 0.000 0.866 161 E CB 2.053 31.819 29.700 0.109 0.000 1.220 161 E HN 0.483 nan 8.360 nan 0.000 0.415 162 S N 0.536 116.296 115.700 0.099 0.000 2.649 162 S HA 0.331 4.799 4.470 -0.002 0.000 0.274 162 S C -1.426 173.233 174.600 0.099 0.000 1.176 162 S CA -0.657 57.593 58.200 0.084 0.000 0.988 162 S CB 0.990 64.232 63.200 0.070 0.000 1.071 162 S HN 0.269 nan 8.310 nan 0.000 0.478 163 V N 4.595 124.566 119.914 0.094 0.000 2.483 163 V HA 0.597 4.716 4.120 -0.002 0.000 0.295 163 V C 1.050 177.205 176.094 0.103 0.000 1.035 163 V CA -0.528 61.840 62.300 0.113 0.000 0.896 163 V CB 1.704 33.591 31.823 0.107 0.000 0.986 163 V HN 1.000 nan 8.190 nan 0.000 0.447 164 T N 1.600 116.217 114.554 0.105 0.000 2.732 164 T HA 0.441 4.789 4.350 -0.002 0.000 0.287 164 T C -0.065 174.713 174.700 0.130 0.000 0.993 164 T CA -0.619 61.529 62.100 0.081 0.000 0.966 164 T CB 0.887 69.776 68.868 0.035 0.000 1.047 164 T HN 0.668 nan 8.240 nan 0.000 0.527 165 E N 0.231 120.478 120.200 0.079 0.000 2.283 165 E HA 0.199 4.548 4.350 -0.002 0.000 0.271 165 E C -0.124 176.461 176.600 -0.026 0.000 1.031 165 E CA -0.684 55.773 56.400 0.094 0.000 0.868 165 E CB 0.901 30.634 29.700 0.055 0.000 1.094 165 E HN 0.679 nan 8.360 nan 0.000 0.401 166 Q N 1.745 121.480 119.800 -0.109 0.000 2.304 166 Q HA -0.143 4.196 4.340 -0.002 0.000 0.315 166 Q C -0.774 175.086 176.000 -0.233 0.000 1.075 166 Q CA 0.391 55.937 55.803 -0.429 0.000 0.988 166 Q CB 0.390 28.936 28.738 -0.320 0.000 1.146 166 Q HN 0.313 nan 8.270 nan 0.000 0.383 167 D N 1.296 121.539 120.400 -0.261 0.000 2.348 167 D HA 0.013 4.652 4.640 -0.002 0.000 0.253 167 D C 0.739 176.972 176.300 -0.111 0.000 1.161 167 D CA 0.489 54.399 54.000 -0.150 0.000 0.876 167 D CB 0.947 41.663 40.800 -0.140 0.000 1.160 167 D HN 0.586 nan 8.370 nan 0.000 0.459 168 S N 3.551 119.210 115.700 -0.068 0.000 2.469 168 S HA -0.165 4.304 4.470 -0.002 0.000 0.238 168 S C 1.517 176.093 174.600 -0.040 0.000 0.998 168 S CA 0.625 58.800 58.200 -0.041 0.000 0.957 168 S CB -0.033 63.155 63.200 -0.020 0.000 0.764 168 S HN 0.525 nan 8.310 nan 0.000 0.514 169 K N 2.015 122.385 120.400 -0.050 0.000 2.035 169 K HA -0.067 4.252 4.320 -0.002 0.000 0.213 169 K C 1.099 177.665 176.600 -0.056 0.000 1.027 169 K CA 1.556 57.817 56.287 -0.043 0.000 0.950 169 K CB -0.419 32.058 32.500 -0.038 0.000 0.790 169 K HN 0.493 nan 8.250 nan 0.000 0.448 170 D N 0.041 120.399 120.400 -0.069 0.000 2.328 170 D HA -0.012 4.627 4.640 -0.002 0.000 0.221 170 D C -0.342 175.883 176.300 -0.125 0.000 1.072 170 D CA 0.461 54.413 54.000 -0.081 0.000 0.850 170 D CB 0.106 40.869 40.800 -0.062 0.000 0.922 170 D HN 0.295 nan 8.370 nan 0.000 0.516 171 S N -1.551 114.063 115.700 -0.144 0.000 3.550 171 S HA -0.221 4.247 4.470 -0.002 0.000 0.372 171 S C 0.384 174.832 174.600 -0.253 0.000 0.966 171 S CA 0.711 58.792 58.200 -0.199 0.000 1.229 171 S CB -3.142 59.953 63.200 -0.176 0.000 0.917 171 S HN 0.771 nan 8.310 nan 0.000 0.496 172 T N -2.257 112.130 114.554 -0.278 0.000 2.883 172 T HA 0.815 5.164 4.350 -0.002 0.000 0.284 172 T C -0.461 173.904 174.700 -0.558 0.000 1.041 172 T CA -0.964 60.984 62.100 -0.254 0.000 1.007 172 T CB 1.062 69.861 68.868 -0.116 0.000 1.220 172 T HN 0.327 nan 8.240 nan 0.000 0.552 173 Y N -0.762 119.311 120.300 -0.379 0.000 2.621 173 Y HA 0.739 5.291 4.550 0.002 0.000 0.334 173 Y C 0.435 175.851 175.900 -0.806 0.000 1.074 173 Y CA -0.883 56.878 58.100 -0.564 0.000 1.149 173 Y CB 2.537 40.609 38.460 -0.646 0.000 1.302 173 Y HN 0.765 nan 8.280 nan 0.000 0.501 174 S N 1.371 116.902 115.700 -0.281 0.000 2.540 174 S HA 0.676 5.145 4.470 -0.002 0.000 0.275 174 S C -1.816 172.865 174.600 0.134 0.000 1.123 174 S CA -0.735 57.421 58.200 -0.074 0.000 0.907 174 S CB 1.719 64.921 63.200 0.003 0.000 1.081 174 S HN 0.574 nan 8.310 nan 0.000 0.476 175 L N 2.426 123.836 121.223 0.312 0.000 2.409 175 L HA 0.866 5.205 4.340 -0.002 0.000 0.262 175 L C -0.940 176.062 176.870 0.220 0.000 0.992 175 L CA -0.319 54.686 54.840 0.275 0.000 0.817 175 L CB 2.058 44.331 42.059 0.356 0.000 1.350 175 L HN 0.777 nan 8.230 nan 0.000 0.411 176 S N 1.908 117.713 115.700 0.176 0.000 2.521 176 S HA 0.699 5.168 4.470 -0.002 0.000 0.295 176 S C -0.943 173.770 174.600 0.187 0.000 1.098 176 S CA -0.545 57.762 58.200 0.178 0.000 0.999 176 S CB 1.868 65.149 63.200 0.136 0.000 1.034 176 S HN 0.659 nan 8.310 nan 0.000 0.483 177 S N 1.678 117.527 115.700 0.248 0.000 2.500 177 S HA 0.760 5.229 4.470 -0.002 0.000 0.301 177 S C -1.078 173.775 174.600 0.423 0.000 1.092 177 S CA -0.413 57.980 58.200 0.322 0.000 1.030 177 S CB 1.379 64.770 63.200 0.320 0.000 1.031 177 S HN 0.841 nan 8.310 nan 0.000 0.483 178 T N 4.806 119.552 114.554 0.320 0.000 2.864 178 T HA 0.369 4.718 4.350 -0.002 0.000 0.299 178 T C -1.016 173.688 174.700 0.007 0.000 1.011 178 T CA -0.411 61.791 62.100 0.171 0.000 0.975 178 T CB 0.976 69.892 68.868 0.080 0.000 0.962 178 T HN 0.507 nan 8.240 nan 0.000 0.448 179 L N 4.456 125.489 121.223 -0.316 0.000 2.281 179 L HA 0.534 4.873 4.340 -0.002 0.000 0.285 179 L C -0.152 176.524 176.870 -0.324 0.000 1.074 179 L CA 0.337 54.816 54.840 -0.601 0.000 0.817 179 L CB 0.476 41.639 42.059 -1.494 0.000 1.168 179 L HN 0.601 nan 8.230 nan 0.000 0.434 180 T N 6.772 121.213 114.554 -0.187 0.000 2.770 180 T HA 0.691 5.040 4.350 -0.002 0.000 0.283 180 T C -0.306 174.347 174.700 -0.078 0.000 0.988 180 T CA -0.422 61.606 62.100 -0.120 0.000 0.957 180 T CB 0.773 69.600 68.868 -0.070 0.000 0.930 180 T HN 0.463 nan 8.240 nan 0.000 0.443 181 L N 1.815 123.001 121.223 -0.063 0.000 2.376 181 L HA 0.609 4.948 4.340 -0.002 0.000 0.258 181 L C 0.382 177.258 176.870 0.010 0.000 1.013 181 L CA -1.318 53.528 54.840 0.009 0.000 0.822 181 L CB 2.317 44.433 42.059 0.096 0.000 1.388 181 L HN 0.693 nan 8.230 nan 0.000 0.413 182 S N -0.444 115.283 115.700 0.045 0.000 2.565 182 S HA 0.117 4.585 4.470 -0.002 0.000 0.276 182 S C 0.846 175.489 174.600 0.072 0.000 1.326 182 S CA -0.517 57.706 58.200 0.038 0.000 1.045 182 S CB 1.474 64.698 63.200 0.040 0.000 0.918 182 S HN 0.793 nan 8.310 nan 0.000 0.505 183 K N 2.087 122.515 120.400 0.046 0.000 2.144 183 K HA -0.264 4.055 4.320 -0.002 0.000 0.209 183 K C 1.995 178.675 176.600 0.134 0.000 1.047 183 K CA 1.665 58.000 56.287 0.081 0.000 0.927 183 K CB -0.880 31.646 32.500 0.044 0.000 0.716 183 K HN 0.796 nan 8.250 nan 0.000 0.454 184 A N 1.578 124.451 122.820 0.088 0.000 1.827 184 A HA -0.262 4.057 4.320 -0.002 0.000 0.215 184 A C 1.935 179.569 177.584 0.084 0.000 1.212 184 A CA 2.176 54.255 52.037 0.069 0.000 0.624 184 A CB -1.321 17.704 19.000 0.042 0.000 0.853 184 A HN 0.598 nan 8.150 nan 0.000 0.450 185 D N -2.303 118.154 120.400 0.095 0.000 2.239 185 D HA -0.237 4.402 4.640 -0.002 0.000 0.202 185 D C 1.618 178.042 176.300 0.208 0.000 0.993 185 D CA 1.769 55.837 54.000 0.113 0.000 0.874 185 D CB -0.254 40.642 40.800 0.159 0.000 0.922 185 D HN 0.540 nan 8.370 nan 0.000 0.464 186 Y N 1.018 121.396 120.300 0.130 0.000 2.242 186 Y HA -0.077 4.472 4.550 -0.002 0.000 0.291 186 Y C 1.926 177.933 175.900 0.179 0.000 1.137 186 Y CA 1.359 59.580 58.100 0.203 0.000 1.181 186 Y CB 0.006 38.509 38.460 0.072 0.000 0.989 186 Y HN -0.036 nan 8.280 nan 0.000 0.527 187 E N 0.543 120.787 120.200 0.073 0.000 2.150 187 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 187 E C 1.917 178.455 176.600 -0.103 0.000 0.985 187 E CA 1.119 57.502 56.400 -0.028 0.000 0.814 187 E CB -0.336 29.378 29.700 0.025 0.000 0.752 187 E HN 0.512 nan 8.360 nan 0.000 0.466 188 K N 0.498 120.806 120.400 -0.152 0.000 2.442 188 K HA -0.092 4.227 4.320 -0.002 0.000 0.198 188 K C 0.275 176.528 176.600 -0.579 0.000 1.042 188 K CA 0.747 56.825 56.287 -0.349 0.000 0.958 188 K CB 0.215 32.468 32.500 -0.413 0.000 0.766 188 K HN 0.092 nan 8.250 nan 0.000 0.474 189 H N -1.122 117.903 119.070 -0.075 0.000 2.864 189 H HA 0.188 4.743 4.556 -0.002 0.000 0.354 189 H C 0.034 175.253 175.328 -0.181 0.000 1.208 189 H CA -0.618 55.334 56.048 -0.159 0.000 1.191 189 H CB 2.061 31.665 29.762 -0.263 0.000 1.889 189 H HN -0.150 nan 8.280 nan 0.000 0.574 190 K N 0.050 120.391 120.400 -0.099 0.000 2.362 190 K HA 0.197 4.515 4.320 -0.002 0.000 0.203 190 K C -0.444 176.053 176.600 -0.173 0.000 1.198 190 K CA 0.446 56.677 56.287 -0.093 0.000 0.908 190 K CB 0.466 32.931 32.500 -0.057 0.000 1.236 190 K HN 0.237 nan 8.250 nan 0.000 0.487 191 V N 2.979 122.702 119.914 -0.320 0.000 2.370 191 V HA 0.352 4.470 4.120 -0.002 0.000 0.279 191 V C -1.204 174.537 176.094 -0.589 0.000 1.029 191 V CA -0.661 61.436 62.300 -0.339 0.000 0.870 191 V CB 0.750 32.449 31.823 -0.206 0.000 0.984 191 V HN 0.112 nan 8.190 nan 0.000 0.451 192 Y N 3.297 123.326 120.300 -0.451 0.000 2.334 192 Y HA 0.735 5.283 4.550 -0.002 0.000 0.336 192 Y C 0.404 176.170 175.900 -0.222 0.000 0.960 192 Y CA -0.364 57.511 58.100 -0.376 0.000 1.164 192 Y CB 1.830 39.904 38.460 -0.644 0.000 1.155 192 Y HN 0.719 nan 8.280 nan 0.000 0.478 193 A N 1.990 124.886 122.820 0.127 0.000 2.413 193 A HA 0.723 5.042 4.320 -0.002 0.000 0.307 193 A C -1.412 176.245 177.584 0.120 0.000 1.087 193 A CA -0.742 51.362 52.037 0.112 0.000 0.750 193 A CB 1.228 20.229 19.000 0.002 0.000 1.296 193 A HN 0.822 nan 8.150 nan 0.000 0.423 194 c N 1.505 120.052 118.600 -0.088 0.000 2.322 194 c HA 0.719 5.288 4.570 -0.002 0.000 0.324 194 c C -0.406 173.515 174.090 -0.282 0.000 1.249 194 c CA -0.327 55.730 56.329 -0.454 0.000 1.453 194 c CB -0.113 42.068 42.510 -0.549 0.000 2.145 194 c HN 0.900 nan 8.230 nan 0.000 0.466 195 E N 4.962 124.992 120.200 -0.284 0.000 2.141 195 E HA 0.537 4.886 4.350 -0.002 0.000 0.259 195 E C -1.177 175.310 176.600 -0.188 0.000 0.883 195 E CA -0.314 55.976 56.400 -0.183 0.000 0.744 195 E CB 1.383 31.007 29.700 -0.127 0.000 1.150 195 E HN 0.663 nan 8.360 nan 0.000 0.420 196 V N 3.840 123.655 119.914 -0.165 0.000 2.439 196 V HA 0.333 4.451 4.120 -0.002 0.000 0.282 196 V C 0.104 176.130 176.094 -0.113 0.000 1.039 196 V CA -0.396 61.811 62.300 -0.155 0.000 0.913 196 V CB 1.691 33.416 31.823 -0.163 0.000 0.983 196 V HN 0.686 nan 8.190 nan 0.000 0.460 197 T N 4.208 118.699 114.554 -0.104 0.000 2.792 197 T HA 0.613 4.961 4.350 -0.002 0.000 0.280 197 T C -0.959 173.720 174.700 -0.035 0.000 0.990 197 T CA -0.355 61.704 62.100 -0.068 0.000 0.960 197 T CB 0.910 69.735 68.868 -0.071 0.000 0.939 197 T HN 0.882 nan 8.240 nan 0.000 0.439 198 H N 0.671 119.658 119.070 -0.139 0.000 3.016 198 H HA 0.333 4.888 4.556 -0.001 0.000 0.362 198 H C 0.832 176.110 175.328 -0.083 0.000 1.233 198 H CA -0.619 55.340 56.048 -0.148 0.000 1.124 198 H CB 1.831 31.471 29.762 -0.203 0.000 1.850 198 H HN 0.523 nan 8.280 nan 0.000 0.549 199 Q N 2.037 121.378 119.800 -0.766 0.000 2.135 199 Q HA -0.082 4.257 4.340 -0.002 0.000 0.204 199 Q C 1.385 177.273 176.000 -0.186 0.000 0.981 199 Q CA 1.921 57.470 55.803 -0.423 0.000 0.856 199 Q CB -0.428 28.045 28.738 -0.442 0.000 0.902 199 Q HN 0.908 nan 8.270 nan 0.000 0.425 200 G N 0.533 109.310 108.800 -0.038 0.000 2.625 200 G HA2 0.013 3.972 3.960 -0.002 0.000 0.214 200 G HA3 0.013 3.972 3.960 -0.002 0.000 0.214 200 G C 0.352 175.322 174.900 0.118 0.000 1.132 200 G CA 0.015 45.225 45.100 0.184 0.000 0.782 200 G HN 0.206 nan 8.290 nan 0.000 0.538 201 L N 1.266 122.533 121.223 0.074 0.000 2.282 201 L HA 0.236 4.575 4.340 -0.002 0.000 0.288 201 L C 1.646 178.514 176.870 -0.002 0.000 1.033 201 L CA -0.541 54.319 54.840 0.033 0.000 0.807 201 L CB 1.983 44.058 42.059 0.026 0.000 1.209 201 L HN 0.187 nan 8.230 nan 0.000 0.423 202 S N 0.688 116.386 115.700 -0.002 0.000 2.357 202 S HA -0.029 4.439 4.470 -0.002 0.000 0.221 202 S C 0.844 175.433 174.600 -0.018 0.000 1.031 202 S CA 0.196 58.389 58.200 -0.011 0.000 0.982 202 S CB 0.157 63.353 63.200 -0.006 0.000 0.853 202 S HN 0.519 nan 8.310 nan 0.000 0.458 203 S N 1.798 117.487 115.700 -0.018 0.000 2.538 203 S HA 0.640 5.108 4.470 -0.002 0.000 0.288 203 S C -3.079 171.503 174.600 -0.030 0.000 1.108 203 S CA -1.640 56.545 58.200 -0.025 0.000 0.971 203 S CB 1.032 64.219 63.200 -0.023 0.000 1.041 203 S HN 0.079 nan 8.310 nan 0.000 0.483 204 P HA 0.084 nan 4.420 nan 0.000 0.262 204 P C -0.739 176.528 177.300 -0.054 0.000 1.182 204 P CA -0.199 62.872 63.100 -0.049 0.000 0.761 204 P CB 0.419 32.087 31.700 -0.054 0.000 0.795 205 V N 3.098 122.973 119.914 -0.064 0.000 2.716 205 V HA 0.656 4.775 4.120 -0.002 0.000 0.304 205 V C -0.459 175.583 176.094 -0.085 0.000 1.053 205 V CA 0.136 62.394 62.300 -0.071 0.000 0.984 205 V CB 1.758 33.534 31.823 -0.078 0.000 1.021 205 V HN 0.534 nan 8.190 nan 0.000 0.467 206 T N 5.378 119.886 114.554 -0.077 0.000 2.912 206 T HA 0.608 4.957 4.350 -0.002 0.000 0.299 206 T C -1.070 173.593 174.700 -0.062 0.000 1.052 206 T CA -0.770 61.284 62.100 -0.076 0.000 0.996 206 T CB 1.630 70.463 68.868 -0.059 0.000 1.070 206 T HN 0.757 nan 8.240 nan 0.000 0.465 207 K N 1.850 122.220 120.400 -0.050 0.000 2.371 207 K HA 0.874 5.193 4.320 -0.002 0.000 0.251 207 K C -0.542 176.097 176.600 0.065 0.000 0.934 207 K CA -0.758 55.525 56.287 -0.006 0.000 0.798 207 K CB 2.192 34.677 32.500 -0.025 0.000 1.204 207 K HN 0.912 nan 8.250 nan 0.000 0.427 208 S N 0.399 116.175 115.700 0.128 0.000 2.655 208 S HA 0.819 5.287 4.470 -0.002 0.000 0.266 208 S C -1.259 173.504 174.600 0.272 0.000 1.149 208 S CA -0.991 57.300 58.200 0.152 0.000 0.818 208 S CB 1.144 64.354 63.200 0.017 0.000 1.130 208 S HN 0.575 nan 8.310 nan 0.000 0.476 209 F N -1.393 118.650 119.950 0.155 0.000 2.807 209 F HA 0.695 5.221 4.527 -0.002 0.000 0.316 209 F C -1.865 174.039 175.800 0.172 0.000 1.162 209 F CA -1.076 57.008 58.000 0.140 0.000 0.910 209 F CB 0.753 39.836 39.000 0.139 0.000 1.314 209 F HN 0.540 nan 8.300 nan 0.000 0.454 210 N N 1.827 120.712 118.700 0.309 0.000 2.424 210 N HA 0.276 5.015 4.740 -0.002 0.000 0.271 210 N C 0.668 176.380 175.510 0.338 0.000 0.985 210 N CA -0.620 52.552 53.050 0.203 0.000 0.921 210 N CB 2.321 40.881 38.487 0.121 0.000 1.149 210 N HN 0.848 nan 8.380 nan 0.000 0.492 211 R N 1.956 122.639 120.500 0.305 0.000 2.133 211 R HA -0.107 4.232 4.340 -0.002 0.000 0.247 211 R C 1.018 177.422 176.300 0.174 0.000 1.151 211 R CA 1.403 57.664 56.100 0.269 0.000 0.971 211 R CB -0.215 30.112 30.300 0.046 0.000 0.866 211 R HN 0.606 nan 8.270 nan 0.000 0.447 272 I N 1.939 122.490 120.570 -0.031 0.000 3.517 272 I HA 0.533 4.702 4.170 -0.002 0.000 0.346 272 I C -0.478 175.562 176.117 -0.129 0.000 1.510 272 I CA -0.575 60.571 61.300 -0.256 0.000 1.090 272 I CB 0.733 38.572 38.000 -0.268 0.000 1.506 272 I HN 0.263 nan 8.210 nan 0.000 0.477 273 V N 3.093 123.003 119.914 -0.007 0.000 2.056 273 V HA 0.064 4.183 4.120 -0.002 0.000 0.267 273 V C 0.898 177.061 176.094 0.115 0.000 1.535 273 V CA -0.411 61.916 62.300 0.044 0.000 1.475 273 V CB -1.150 30.705 31.823 0.054 0.000 1.441 273 V HN 0.554 nan 8.190 nan 0.000 0.500 274 H N 3.803 122.894 119.070 0.036 0.000 3.199 274 H HA -0.120 4.435 4.556 -0.002 0.000 0.267 274 H C 1.135 176.527 175.328 0.107 0.000 0.848 274 H CA 0.916 57.057 56.048 0.155 0.000 1.426 274 H CB 0.351 30.224 29.762 0.184 0.000 1.350 274 H HN 0.821 nan 8.280 nan 0.000 0.527 275 S N 0.000 115.581 115.700 -0.198 0.000 2.498 275 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 275 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 275 S CB 0.000 63.072 63.200 -0.214 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517