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 1tzg_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKSC DK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.931 176.000 -0.115 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 2 V N 2.191 121.971 119.914 -0.223 0.000 2.370 2 V HA 0.597 4.722 4.120 0.010 0.000 0.279 2 V C -0.457 175.526 176.094 -0.186 0.000 1.029 2 V CA -0.374 61.743 62.300 -0.304 0.000 0.870 2 V CB 1.456 32.826 31.823 -0.755 0.000 0.984 2 V HN 0.714 nan 8.190 nan 0.000 0.451 3 Q N 5.009 124.751 119.800 -0.098 0.000 2.337 3 Q HA 0.654 5.000 4.340 0.010 0.000 0.270 3 Q C -1.841 174.143 176.000 -0.027 0.000 1.043 3 Q CA -0.696 55.084 55.803 -0.037 0.000 0.794 3 Q CB 1.993 30.719 28.738 -0.020 0.000 1.281 3 Q HN 0.725 nan 8.270 nan 0.000 0.446 4 L N 3.853 125.075 121.223 -0.001 0.000 2.313 4 L HA 0.616 4.962 4.340 0.010 0.000 0.283 4 L C -0.895 175.980 176.870 0.008 0.000 1.013 4 L CA -1.061 53.772 54.840 -0.012 0.000 0.816 4 L CB 1.843 43.885 42.059 -0.029 0.000 1.236 4 L HN 0.411 nan 8.230 nan 0.000 0.419 5 V N 3.266 123.176 119.914 -0.006 0.000 2.409 5 V HA 0.366 4.492 4.120 0.010 0.000 0.291 5 V C -0.176 175.928 176.094 0.017 0.000 1.020 5 V CA -0.651 61.656 62.300 0.011 0.000 0.848 5 V CB 1.663 33.486 31.823 -0.000 0.000 0.990 5 V HN 0.760 nan 8.190 nan 0.000 0.430 6 Q N 1.760 121.589 119.800 0.048 0.000 2.215 6 Q HA 0.561 4.907 4.340 0.010 0.000 0.256 6 Q C 0.205 176.244 176.000 0.064 0.000 0.972 6 Q CA -0.625 55.227 55.803 0.081 0.000 0.889 6 Q CB 1.960 30.776 28.738 0.130 0.000 1.281 6 Q HN 0.879 nan 8.270 nan 0.000 0.456 7 S N -0.175 115.569 115.700 0.073 0.000 2.589 7 S HA 0.366 4.842 4.470 0.010 0.000 0.265 7 S C 0.511 175.133 174.600 0.037 0.000 1.342 7 S CA -0.617 57.612 58.200 0.049 0.000 1.005 7 S CB 0.498 63.729 63.200 0.051 0.000 0.909 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N -0.147 108.665 108.800 0.021 0.000 2.636 8 G HA2 0.490 4.456 3.960 0.010 0.000 0.246 8 G HA3 0.490 4.456 3.960 0.010 0.000 0.246 8 G C 0.289 175.191 174.900 0.004 0.000 1.216 8 G CA -0.470 44.636 45.100 0.010 0.000 0.854 8 G HN 1.213 nan 8.290 nan 0.000 0.572 9 A N -0.220 122.599 122.820 -0.003 0.000 2.547 9 A HA 0.447 4.773 4.320 0.010 0.000 0.233 9 A C 0.460 178.037 177.584 -0.011 0.000 1.067 9 A CA 0.666 52.699 52.037 -0.008 0.000 0.763 9 A CB 0.199 19.187 19.000 -0.020 0.000 1.007 9 A HN 0.768 nan 8.150 nan 0.000 0.506 10 E N 0.824 121.020 120.200 -0.008 0.000 2.343 10 E HA 0.493 4.849 4.350 0.010 0.000 0.278 10 E C -1.780 174.832 176.600 0.019 0.000 0.910 10 E CA -0.656 55.742 56.400 -0.003 0.000 0.757 10 E CB 1.968 31.658 29.700 -0.017 0.000 1.218 10 E HN 0.446 nan 8.360 nan 0.000 0.435 11 V N 4.336 124.278 119.914 0.046 0.000 2.465 11 V HA 0.408 4.534 4.120 0.010 0.000 0.279 11 V C -0.306 175.840 176.094 0.086 0.000 1.045 11 V CA -0.392 61.974 62.300 0.111 0.000 0.938 11 V CB 1.283 33.227 31.823 0.203 0.000 0.986 11 V HN 0.486 nan 8.190 nan 0.000 0.467 12 K N 4.439 124.889 120.400 0.083 0.000 2.378 12 K HA 0.560 4.886 4.320 0.010 0.000 0.252 12 K C -0.533 176.095 176.600 0.047 0.000 0.931 12 K CA -0.925 55.386 56.287 0.040 0.000 0.794 12 K CB 2.190 34.690 32.500 -0.001 0.000 1.181 12 K HN 0.429 nan 8.250 nan 0.000 0.425 13 R N 1.535 122.050 120.500 0.025 0.000 2.594 13 R HA 0.267 4.613 4.340 0.010 0.000 0.272 13 R C -2.253 174.051 176.300 0.005 0.000 1.074 13 R CA -2.150 53.958 56.100 0.012 0.000 1.105 13 R CB -0.486 29.814 30.300 -0.000 0.000 1.008 13 R HN 0.312 nan 8.270 nan 0.000 0.472 14 P HA 0.016 nan 4.420 nan 0.000 0.266 14 P C 0.694 177.991 177.300 -0.005 0.000 1.195 14 P CA 0.888 63.989 63.100 0.001 0.000 0.768 14 P CB 0.510 32.208 31.700 -0.003 0.000 0.838 15 G N 1.350 110.147 108.800 -0.005 0.000 2.253 15 G HA2 -0.263 3.703 3.960 0.010 0.000 0.251 15 G HA3 -0.263 3.703 3.960 0.010 0.000 0.251 15 G C 0.576 175.466 174.900 -0.018 0.000 0.998 15 G CA 0.430 45.524 45.100 -0.011 0.000 0.621 15 G HN 0.805 nan 8.290 nan 0.000 0.524 16 S N -0.345 115.343 115.700 -0.020 0.000 2.640 16 S HA 0.756 5.232 4.470 0.010 0.000 0.262 16 S C 0.276 174.849 174.600 -0.045 0.000 1.232 16 S CA 0.675 58.857 58.200 -0.030 0.000 0.988 16 S CB 1.727 64.911 63.200 -0.027 0.000 1.034 16 S HN 0.911 nan 8.310 nan 0.000 0.569 17 S N -0.440 115.224 115.700 -0.060 0.000 2.536 17 S HA 0.686 5.162 4.470 0.010 0.000 0.298 17 S C -0.974 173.561 174.600 -0.108 0.000 1.083 17 S CA -0.696 57.451 58.200 -0.088 0.000 0.995 17 S CB 1.583 64.730 63.200 -0.088 0.000 1.058 17 S HN 0.799 nan 8.310 nan 0.000 0.488 18 V N 2.308 122.128 119.914 -0.157 0.000 2.815 18 V HA 0.769 4.895 4.120 0.010 0.000 0.314 18 V C -0.815 175.146 176.094 -0.220 0.000 1.064 18 V CA -0.093 62.097 62.300 -0.183 0.000 0.952 18 V CB 2.234 33.914 31.823 -0.238 0.000 1.020 18 V HN 0.902 nan 8.190 nan 0.000 0.439 19 T N 4.992 119.437 114.554 -0.181 0.000 2.841 19 T HA 0.614 4.970 4.350 0.010 0.000 0.285 19 T C -0.974 173.643 174.700 -0.137 0.000 0.991 19 T CA -0.272 61.731 62.100 -0.163 0.000 0.966 19 T CB 1.399 70.209 68.868 -0.098 0.000 0.962 19 T HN 0.554 nan 8.240 nan 0.000 0.438 20 V N 3.597 123.387 119.914 -0.206 0.000 2.495 20 V HA 0.691 4.817 4.120 0.010 0.000 0.298 20 V C 0.211 176.318 176.094 0.022 0.000 1.031 20 V CA -0.874 61.342 62.300 -0.140 0.000 0.871 20 V CB 1.954 33.597 31.823 -0.300 0.000 0.988 20 V HN 1.026 nan 8.190 nan 0.000 0.432 21 S N 2.694 118.477 115.700 0.138 0.000 2.638 21 S HA 0.713 5.189 4.470 0.010 0.000 0.298 21 S C -0.558 174.134 174.600 0.153 0.000 1.111 21 S CA -0.727 57.515 58.200 0.070 0.000 1.027 21 S CB 1.823 65.024 63.200 0.000 0.000 1.064 21 S HN 0.977 nan 8.310 nan 0.000 0.525 22 c N 2.553 121.164 118.600 0.019 0.000 2.679 22 c HA 0.593 5.169 4.570 0.010 0.000 0.354 22 c C -0.641 173.383 174.090 -0.111 0.000 1.067 22 c CA -0.578 55.743 56.329 -0.013 0.000 1.317 22 c CB -0.141 42.309 42.510 -0.100 0.000 1.843 22 c HN 1.080 nan 8.230 nan 0.000 0.459 23 K N 4.543 124.882 120.400 -0.101 0.000 2.234 23 K HA 0.722 5.048 4.320 0.010 0.000 0.277 23 K C -0.053 176.488 176.600 -0.098 0.000 1.038 23 K CA -0.025 56.181 56.287 -0.136 0.000 0.888 23 K CB 1.174 33.609 32.500 -0.108 0.000 1.091 23 K HN 0.852 nan 8.250 nan 0.000 0.467 24 A N 2.612 125.363 122.820 -0.114 0.000 2.306 24 A HA 0.601 4.927 4.320 0.010 0.000 0.330 24 A C -0.890 176.662 177.584 -0.054 0.000 1.146 24 A CA -0.626 51.385 52.037 -0.043 0.000 0.827 24 A CB 1.128 20.177 19.000 0.081 0.000 1.178 24 A HN 0.776 nan 8.150 nan 0.000 0.490 25 S N 0.156 115.836 115.700 -0.033 0.000 2.546 25 S HA 0.827 5.303 4.470 0.010 0.000 0.272 25 S C -0.205 174.378 174.600 -0.029 0.000 1.140 25 S CA 0.017 58.199 58.200 -0.030 0.000 0.920 25 S CB 1.006 64.185 63.200 -0.035 0.000 1.083 25 S HN 2.778 nan 8.310 nan 0.000 0.476 26 G N 0.823 109.616 108.800 -0.013 0.000 2.663 26 G HA2 0.446 4.411 3.960 0.010 0.000 0.686 26 G HA3 0.446 4.411 3.960 0.010 0.000 0.686 26 G C 0.668 175.566 174.900 -0.003 0.000 1.246 26 G CA 0.084 45.171 45.100 -0.022 0.000 0.795 26 G HN 2.618 nan 8.290 nan 0.000 0.627 27 G N -0.189 108.615 108.800 0.006 0.000 2.582 27 G HA2 0.225 4.190 3.960 0.010 0.000 0.288 27 G HA3 0.225 4.190 3.960 0.010 0.000 0.288 27 G C 0.650 175.635 174.900 0.142 0.000 1.247 27 G CA 1.282 46.418 45.100 0.059 0.000 0.972 27 G HN 2.482 nan 8.290 nan 0.000 0.557 28 S N -0.951 114.907 115.700 0.264 0.000 2.659 28 S HA 0.584 5.060 4.470 0.010 0.000 0.312 28 S C 0.528 175.278 174.600 0.250 0.000 1.114 28 S CA 0.539 58.876 58.200 0.227 0.000 1.063 28 S CB 0.994 64.275 63.200 0.135 0.000 0.996 28 S HN 1.309 nan 8.310 nan 0.000 0.478 29 F N 4.773 124.764 119.950 0.068 0.000 2.113 29 F HA 0.022 4.554 4.527 0.009 0.000 0.297 29 F C 2.154 177.971 175.800 0.030 0.000 1.103 29 F CA 2.043 60.071 58.000 0.046 0.000 1.248 29 F CB -0.485 38.524 39.000 0.014 0.000 0.999 29 F HN 0.603 nan 8.300 nan 0.000 0.475 30 S N -0.704 114.935 115.700 -0.103 0.000 2.402 30 S HA -0.147 4.329 4.470 0.010 0.000 0.229 30 S C 1.792 176.238 174.600 -0.257 0.000 1.021 30 S CA 1.614 59.683 58.200 -0.219 0.000 0.974 30 S CB -0.763 62.420 63.200 -0.028 0.000 0.800 30 S HN 0.636 nan 8.310 nan 0.000 0.484 31 T N -1.398 112.985 114.554 -0.284 0.000 3.122 31 T HA 0.288 4.643 4.350 0.010 0.000 0.250 31 T C -0.275 174.072 174.700 -0.589 0.000 1.067 31 T CA -0.208 61.641 62.100 -0.419 0.000 0.966 31 T CB -0.239 68.339 68.868 -0.484 0.000 1.002 31 T HN 0.143 nan 8.240 nan 0.000 0.542 32 Y N 1.354 121.587 120.300 -0.111 0.000 2.446 32 Y HA 0.686 5.242 4.550 0.009 0.000 0.345 32 Y C 0.369 176.201 175.900 -0.114 0.000 0.984 32 Y CA -2.161 55.892 58.100 -0.078 0.000 1.058 32 Y CB 1.423 39.859 38.460 -0.040 0.000 1.220 32 Y HN 0.194 nan 8.280 nan 0.000 0.455 33 A N 3.711 126.597 122.820 0.111 0.000 2.488 33 A HA 0.439 4.765 4.320 0.010 0.000 0.249 33 A C -0.816 176.763 177.584 -0.008 0.000 1.083 33 A CA -0.233 51.831 52.037 0.045 0.000 0.768 33 A CB -0.148 18.912 19.000 0.100 0.000 1.017 33 A HN 0.798 nan 8.150 nan 0.000 0.496 34 L N 2.970 124.150 121.223 -0.071 0.000 2.325 34 L HA 0.585 4.931 4.340 0.010 0.000 0.281 34 L C -0.118 176.637 176.870 -0.193 0.000 1.004 34 L CA 0.031 54.761 54.840 -0.184 0.000 0.823 34 L CB 1.672 43.622 42.059 -0.181 0.000 1.236 34 L HN 0.694 nan 8.230 nan 0.000 0.415 35 S N 2.819 118.280 115.700 -0.400 0.000 2.704 35 S HA 0.614 5.090 4.470 0.010 0.000 0.305 35 S C -1.634 172.642 174.600 -0.540 0.000 1.107 35 S CA -0.387 57.631 58.200 -0.305 0.000 0.993 35 S CB 1.278 64.352 63.200 -0.211 0.000 1.110 35 S HN 0.568 nan 8.310 nan 0.000 0.534 36 W N 0.782 121.933 121.300 -0.249 0.000 2.656 36 W HA 0.673 5.339 4.660 0.010 0.000 0.327 36 W C -1.209 175.218 176.519 -0.152 0.000 1.041 36 W CA -0.497 56.743 57.345 -0.176 0.000 1.229 36 W CB 1.432 30.808 29.460 -0.140 0.000 1.397 36 W HN 0.286 nan 8.180 nan 0.000 0.479 37 V N 4.115 124.174 119.914 0.242 0.000 2.709 37 V HA 0.601 4.726 4.120 0.010 0.000 0.308 37 V C -0.224 176.055 176.094 0.308 0.000 1.062 37 V CA -1.253 61.223 62.300 0.293 0.000 0.901 37 V CB 1.784 33.865 31.823 0.430 0.000 1.003 37 V HN 0.603 nan 8.190 nan 0.000 0.425 38 R N 3.164 123.735 120.500 0.118 0.000 2.892 38 R HA 0.860 5.206 4.340 0.010 0.000 0.265 38 R C -0.997 175.313 176.300 0.017 0.000 1.025 38 R CA -0.915 55.106 56.100 -0.131 0.000 0.982 38 R CB 2.235 32.114 30.300 -0.703 0.000 1.185 38 R HN 0.642 nan 8.270 nan 0.000 0.484 39 Q N 1.542 121.312 119.800 -0.050 0.000 2.374 39 Q HA 0.437 4.783 4.340 0.010 0.000 0.250 39 Q C -1.551 174.445 176.000 -0.007 0.000 0.918 39 Q CA -0.522 55.310 55.803 0.049 0.000 0.778 39 Q CB 2.124 30.966 28.738 0.172 0.000 1.328 39 Q HN 0.868 nan 8.270 nan 0.000 0.445 40 A N 4.578 127.405 122.820 0.011 0.000 2.366 40 A HA 0.555 4.881 4.320 0.010 0.000 0.249 40 A C -2.314 175.299 177.584 0.048 0.000 1.084 40 A CA -1.124 50.930 52.037 0.027 0.000 0.794 40 A CB -0.159 18.871 19.000 0.050 0.000 1.034 40 A HN 0.603 nan 8.150 nan 0.000 0.491 41 P HA 0.171 nan 4.420 nan 0.000 0.261 41 P C 0.969 178.307 177.300 0.062 0.000 1.183 41 P CA 2.065 65.204 63.100 0.065 0.000 0.761 41 P CB 0.345 32.093 31.700 0.080 0.000 0.785 42 G N 1.992 110.827 108.800 0.059 0.000 2.175 42 G HA2 -0.260 3.705 3.960 0.010 0.000 0.265 42 G HA3 -0.260 3.705 3.960 0.010 0.000 0.265 42 G C 0.381 175.311 174.900 0.051 0.000 0.979 42 G CA -0.056 45.076 45.100 0.053 0.000 0.663 42 G HN 0.498 nan 8.290 nan 0.000 0.533 43 R N -0.142 120.392 120.500 0.056 0.000 2.893 43 R HA 0.708 5.054 4.340 0.010 0.000 0.245 43 R C 0.983 177.321 176.300 0.064 0.000 1.192 43 R CA -0.068 56.067 56.100 0.058 0.000 1.077 43 R CB 0.174 30.511 30.300 0.062 0.000 1.253 43 R HN 0.306 nan 8.270 nan 0.000 0.505 44 G N 0.071 108.913 108.800 0.069 0.000 2.563 44 G HA2 0.429 4.394 3.960 0.010 0.000 0.283 44 G HA3 0.429 4.394 3.960 0.010 0.000 0.283 44 G C -0.224 174.741 174.900 0.108 0.000 1.309 44 G CA -0.725 44.422 45.100 0.078 0.000 1.022 44 G HN 0.258 nan 8.290 nan 0.000 0.501 45 L N -0.373 120.926 121.223 0.127 0.000 2.395 45 L HA 0.456 4.802 4.340 0.010 0.000 0.269 45 L C 0.325 177.331 176.870 0.226 0.000 1.133 45 L CA -0.133 54.820 54.840 0.189 0.000 0.812 45 L CB 1.184 43.370 42.059 0.211 0.000 1.125 45 L HN 0.549 nan 8.230 nan 0.000 0.452 46 E N 1.628 121.990 120.200 0.270 0.000 2.274 46 E HA 0.136 4.492 4.350 0.010 0.000 0.269 46 E C -1.702 175.134 176.600 0.394 0.000 0.891 46 E CA -0.755 55.836 56.400 0.319 0.000 0.784 46 E CB 1.291 31.167 29.700 0.293 0.000 1.225 46 E HN 0.474 nan 8.360 nan 0.000 0.412 47 W N 7.001 128.469 121.300 0.280 0.000 2.303 47 W HA 0.149 4.815 4.660 0.010 0.000 0.318 47 W C 0.221 176.928 176.519 0.313 0.000 1.362 47 W CA 0.113 57.635 57.345 0.295 0.000 1.234 47 W CB 0.641 30.284 29.460 0.304 0.000 1.248 47 W HN 0.719 nan 8.180 nan 0.000 0.546 48 M N 4.622 123.984 119.600 -0.396 0.000 2.556 48 M HA 0.331 4.817 4.480 0.010 0.000 0.264 48 M C 1.077 176.896 176.300 -0.801 0.000 1.163 48 M CA 1.155 56.184 55.300 -0.452 0.000 1.186 48 M CB 0.005 32.252 32.600 -0.589 0.000 1.321 48 M HN 0.569 nan 8.290 nan 0.000 0.485 49 G N -0.878 107.118 108.800 -1.340 0.000 2.324 49 G HA2 0.470 4.436 3.960 0.010 0.000 0.293 49 G HA3 0.470 4.436 3.960 0.010 0.000 0.293 49 G C -1.615 173.104 174.900 -0.301 0.000 1.297 49 G CA -0.386 44.069 45.100 -1.074 0.000 0.853 49 G HN 0.393 nan 8.290 nan 0.000 0.535 50 G N -2.165 106.732 108.800 0.163 0.000 2.645 50 G HA2 0.892 4.858 3.960 0.010 0.000 0.292 50 G HA3 0.892 4.858 3.960 0.010 0.000 0.292 50 G C -1.323 173.693 174.900 0.193 0.000 1.415 50 G CA 0.464 45.714 45.100 0.250 0.000 0.785 50 G HN 1.847 nan 8.290 nan 0.000 0.483 51 V N -0.699 119.295 119.914 0.132 0.000 3.427 51 V HA 0.851 4.976 4.120 0.010 0.000 0.311 51 V C -2.334 173.762 176.094 0.004 0.000 1.473 51 V CA -1.075 61.270 62.300 0.074 0.000 0.978 51 V CB 1.936 33.824 31.823 0.109 0.000 1.101 51 V HN 0.591 nan 8.190 nan 0.000 0.481 52 P HA 0.271 nan 4.420 nan 0.000 0.454 52 P C 1.067 178.324 177.300 -0.072 0.000 0.934 52 P CA 0.165 63.175 63.100 -0.150 0.000 2.042 52 P CB 0.446 31.910 31.700 -0.394 0.000 1.105 53 L N -0.176 120.988 121.223 -0.098 0.000 2.064 53 L HA -0.134 4.212 4.340 0.010 0.000 0.216 53 L C 1.300 178.153 176.870 -0.028 0.000 1.077 53 L CA 2.207 57.014 54.840 -0.055 0.000 0.766 53 L CB -1.053 40.960 42.059 -0.076 0.000 0.890 53 L HN -0.067 nan 8.230 nan 0.000 0.435 54 L N -0.994 120.210 121.223 -0.031 0.000 3.122 54 L HA 0.159 4.505 4.340 0.010 0.000 0.274 54 L C 0.548 177.413 176.870 -0.007 0.000 1.222 54 L CA 0.519 55.350 54.840 -0.016 0.000 1.028 54 L CB -0.112 41.935 42.059 -0.020 0.000 1.386 54 L HN 0.382 nan 8.230 nan 0.000 0.578 55 T N -1.927 112.625 114.554 -0.003 0.000 3.946 55 T HA -0.263 4.093 4.350 0.010 0.000 0.356 55 T C 0.118 174.816 174.700 -0.003 0.000 0.758 55 T CA 0.614 62.721 62.100 0.011 0.000 1.911 55 T CB -2.867 66.017 68.868 0.026 0.000 1.835 55 T HN 0.261 nan 8.240 nan 0.000 0.807 56 I N 2.533 123.093 120.570 -0.016 0.000 2.308 56 I HA 0.308 4.484 4.170 0.010 0.000 0.293 56 I C 1.354 177.448 176.117 -0.039 0.000 1.078 56 I CA -0.345 60.939 61.300 -0.026 0.000 1.292 56 I CB 0.592 38.580 38.000 -0.019 0.000 1.423 56 I HN 0.525 nan 8.210 nan 0.000 0.493 57 T N 2.351 116.845 114.554 -0.100 0.000 2.934 57 T HA 0.348 4.704 4.350 0.010 0.000 0.283 57 T C -0.257 174.282 174.700 -0.269 0.000 1.005 57 T CA -0.895 61.076 62.100 -0.215 0.000 1.041 57 T CB 2.012 70.626 68.868 -0.423 0.000 1.042 57 T HN 0.675 nan 8.240 nan 0.000 0.505 58 N N 0.945 119.480 118.700 -0.276 0.000 2.599 58 N HA 0.261 5.007 4.740 0.010 0.000 0.283 58 N C -1.935 173.606 175.510 0.051 0.000 1.160 58 N CA -0.571 52.451 53.050 -0.046 0.000 0.869 58 N CB 1.102 39.722 38.487 0.221 0.000 1.448 58 N HN 0.528 nan 8.380 nan 0.000 0.535 59 Y N 1.115 121.498 120.300 0.139 0.000 2.420 59 Y HA 0.601 5.158 4.550 0.012 0.000 0.334 59 Y C 0.630 176.610 175.900 0.133 0.000 1.094 59 Y CA -1.152 56.970 58.100 0.035 0.000 1.126 59 Y CB 1.403 39.892 38.460 0.049 0.000 1.217 59 Y HN 0.472 nan 8.280 nan 0.000 0.462 60 A N 3.779 126.748 122.820 0.249 0.000 2.440 60 A HA 0.325 4.651 4.320 0.010 0.000 0.251 60 A C -1.705 176.032 177.584 0.254 0.000 1.089 60 A CA -1.163 51.088 52.037 0.358 0.000 0.779 60 A CB -0.009 19.227 19.000 0.393 0.000 1.022 60 A HN 0.648 nan 8.150 nan 0.000 0.492 61 P HA -0.207 nan 4.420 nan 0.000 0.216 61 P C 1.615 178.919 177.300 0.007 0.000 1.154 61 P CA 1.475 64.638 63.100 0.105 0.000 0.865 61 P CB 0.067 31.818 31.700 0.085 0.000 0.789 62 R N -1.526 118.914 120.500 -0.101 0.000 2.200 62 R HA -0.116 4.230 4.340 0.010 0.000 0.234 62 R C 0.939 176.904 176.300 -0.558 0.000 1.127 62 R CA 1.311 57.188 56.100 -0.372 0.000 0.989 62 R CB -0.396 29.560 30.300 -0.574 0.000 0.869 62 R HN 0.184 nan 8.270 nan 0.000 0.459 63 F N -0.849 119.108 119.950 0.012 0.000 2.706 63 F HA 0.229 4.759 4.527 0.006 0.000 0.313 63 F C 0.232 175.985 175.800 -0.079 0.000 1.096 63 F CA -0.574 57.395 58.000 -0.051 0.000 1.219 63 F CB 0.156 39.095 39.000 -0.102 0.000 1.051 63 F HN -0.090 nan 8.300 nan 0.000 0.568 64 Q N 1.002 120.872 119.800 0.117 0.000 2.263 64 Q HA 0.417 4.763 4.340 0.010 0.000 0.270 64 Q C 1.021 177.057 176.000 0.061 0.000 1.104 64 Q CA 1.215 57.090 55.803 0.120 0.000 0.909 64 Q CB 0.227 29.060 28.738 0.159 0.000 1.214 64 Q HN 0.540 nan 8.270 nan 0.000 0.400 65 G N 4.164 112.982 108.800 0.031 0.000 2.255 65 G HA2 -0.193 3.773 3.960 0.010 0.000 0.196 65 G HA3 -0.193 3.773 3.960 0.010 0.000 0.196 65 G C 0.782 175.675 174.900 -0.011 0.000 0.998 65 G CA 0.133 45.243 45.100 0.017 0.000 0.656 65 G HN 0.569 nan 8.290 nan 0.000 0.490 66 R N -0.617 119.867 120.500 -0.027 0.000 2.521 66 R HA 0.475 4.821 4.340 0.010 0.000 0.289 66 R C 0.329 176.559 176.300 -0.117 0.000 0.936 66 R CA 0.047 56.126 56.100 -0.035 0.000 1.089 66 R CB 0.992 31.314 30.300 0.036 0.000 1.348 66 R HN 0.455 nan 8.270 nan 0.000 0.536 67 I N 0.728 121.159 120.570 -0.231 0.000 2.646 67 I HA 0.363 4.539 4.170 0.010 0.000 0.299 67 I C -1.274 174.507 176.117 -0.560 0.000 1.036 67 I CA -0.428 60.619 61.300 -0.422 0.000 1.074 67 I CB 2.589 40.262 38.000 -0.545 0.000 1.258 67 I HN -0.132 nan 8.210 nan 0.000 0.430 68 T N 7.450 121.766 114.554 -0.397 0.000 2.991 68 T HA 0.543 4.899 4.350 0.010 0.000 0.303 68 T C -0.670 173.983 174.700 -0.078 0.000 1.015 68 T CA -0.296 61.700 62.100 -0.172 0.000 1.007 68 T CB 1.320 70.149 68.868 -0.064 0.000 1.034 68 T HN 0.308 nan 8.240 nan 0.000 0.446 69 I N 3.600 124.274 120.570 0.174 0.000 2.436 69 I HA 0.529 4.705 4.170 0.010 0.000 0.289 69 I C 0.300 176.564 176.117 0.246 0.000 1.010 69 I CA -0.659 60.769 61.300 0.212 0.000 1.098 69 I CB 2.004 40.222 38.000 0.363 0.000 1.266 69 I HN 0.699 nan 8.210 nan 0.000 0.434 70 T N 2.372 117.083 114.554 0.262 0.000 2.906 70 T HA 0.883 5.239 4.350 0.010 0.000 0.295 70 T C -0.716 174.203 174.700 0.366 0.000 1.075 70 T CA -0.942 61.320 62.100 0.269 0.000 1.005 70 T CB 2.295 71.293 68.868 0.216 0.000 1.136 70 T HN 0.637 nan 8.240 nan 0.000 0.498 71 A N 1.296 124.313 122.820 0.329 0.000 2.359 71 A HA 0.643 4.969 4.320 0.010 0.000 0.303 71 A C -1.006 176.821 177.584 0.405 0.000 1.066 71 A CA -0.703 51.593 52.037 0.431 0.000 0.730 71 A CB 1.354 20.562 19.000 0.345 0.000 1.211 71 A HN 0.838 nan 8.150 nan 0.000 0.439 72 D N 2.313 122.936 120.400 0.372 0.000 2.467 72 D HA 0.247 4.893 4.640 0.010 0.000 0.220 72 D C 1.026 177.392 176.300 0.109 0.000 1.103 72 D CA -0.342 53.794 54.000 0.227 0.000 0.886 72 D CB 0.629 41.567 40.800 0.230 0.000 1.025 72 D HN 0.564 nan 8.370 nan 0.000 0.514 73 R N 1.019 121.665 120.500 0.245 0.000 2.193 73 R HA -0.103 4.243 4.340 0.010 0.000 0.229 73 R C 2.016 178.340 176.300 0.040 0.000 1.110 73 R CA 1.223 57.464 56.100 0.235 0.000 0.988 73 R CB 0.052 30.510 30.300 0.263 0.000 0.871 73 R HN 0.376 nan 8.270 nan 0.000 0.458 74 S N -0.442 115.270 115.700 0.019 0.000 2.461 74 S HA -0.074 4.402 4.470 0.010 0.000 0.228 74 S C 1.723 176.286 174.600 -0.061 0.000 1.005 74 S CA 1.177 59.373 58.200 -0.007 0.000 0.942 74 S CB 0.059 63.266 63.200 0.012 0.000 0.776 74 S HN 0.390 nan 8.310 nan 0.000 0.514 75 T N -3.051 111.429 114.554 -0.124 0.000 3.043 75 T HA 0.376 4.732 4.350 0.010 0.000 0.272 75 T C 0.419 174.908 174.700 -0.352 0.000 0.990 75 T CA 0.259 62.259 62.100 -0.168 0.000 0.897 75 T CB -0.207 68.603 68.868 -0.098 0.000 1.111 75 T HN 0.208 nan 8.240 nan 0.000 0.529 76 S N 1.099 116.407 115.700 -0.654 0.000 3.682 76 S HA -0.129 4.347 4.470 0.010 0.000 0.354 76 S C 0.078 173.980 174.600 -1.164 0.000 1.034 76 S CA 0.836 58.217 58.200 -1.365 0.000 1.084 76 S CB -1.986 60.847 63.200 -0.612 0.000 0.903 76 S HN 0.832 nan 8.310 nan 0.000 0.470 77 T N 1.471 115.499 114.554 -0.876 0.000 2.824 77 T HA 0.734 5.089 4.350 0.010 0.000 0.282 77 T C 0.050 174.579 174.700 -0.284 0.000 0.993 77 T CA 0.095 61.900 62.100 -0.492 0.000 0.967 77 T CB 1.875 70.496 68.868 -0.411 0.000 0.960 77 T HN 0.548 nan 8.240 nan 0.000 0.441 78 A N 2.776 125.506 122.820 -0.150 0.000 2.337 78 A HA 0.870 5.196 4.320 0.010 0.000 0.331 78 A C -1.627 175.910 177.584 -0.079 0.000 1.137 78 A CA -0.674 51.431 52.037 0.114 0.000 0.807 78 A CB 0.810 19.981 19.000 0.285 0.000 1.250 78 A HN 0.809 nan 8.150 nan 0.000 0.468 79 Y N 0.013 120.517 120.300 0.341 0.000 2.477 79 Y HA 0.588 5.143 4.550 0.009 0.000 0.347 79 Y C -0.458 175.395 175.900 -0.078 0.000 0.981 79 Y CA -0.772 57.421 58.100 0.155 0.000 1.033 79 Y CB 2.243 40.726 38.460 0.038 0.000 1.245 79 Y HN 0.640 nan 8.280 nan 0.000 0.455 80 L N 2.949 123.922 121.223 -0.416 0.000 2.333 80 L HA 0.599 4.945 4.340 0.010 0.000 0.280 80 L C -0.802 175.751 176.870 -0.528 0.000 1.004 80 L CA -0.380 53.945 54.840 -0.857 0.000 0.820 80 L CB 1.569 42.435 42.059 -1.989 0.000 1.247 80 L HN 0.757 nan 8.230 nan 0.000 0.416 81 E N 4.056 124.026 120.200 -0.384 0.000 2.244 81 E HA 0.735 5.091 4.350 0.010 0.000 0.266 81 E C -1.952 174.458 176.600 -0.318 0.000 0.914 81 E CA -0.763 55.456 56.400 -0.300 0.000 0.794 81 E CB 1.523 31.106 29.700 -0.196 0.000 1.210 81 E HN 0.581 nan 8.360 nan 0.000 0.414 82 L N 2.479 123.698 121.223 -0.007 0.000 2.643 82 L HA 0.416 4.762 4.340 0.010 0.000 0.257 82 L C -0.902 175.982 176.870 0.023 0.000 0.922 82 L CA -0.255 54.590 54.840 0.009 0.000 0.909 82 L CB 1.896 43.952 42.059 -0.005 0.000 1.424 82 L HN 0.632 nan 8.230 nan 0.000 0.422 83 R N 2.672 123.198 120.500 0.043 0.000 2.854 83 R HA 0.538 4.883 4.340 0.010 0.000 0.271 83 R C -1.804 174.531 176.300 0.057 0.000 0.994 83 R CA -1.680 54.445 56.100 0.042 0.000 0.945 83 R CB 1.826 32.151 30.300 0.042 0.000 1.194 83 R HN 0.246 nan 8.270 nan 0.000 0.476 84 P HA -0.190 nan 4.420 nan 0.000 0.217 84 P C 0.065 177.411 177.300 0.078 0.000 1.148 84 P CA 1.355 64.491 63.100 0.060 0.000 0.834 84 P CB 0.326 32.049 31.700 0.038 0.000 0.783 85 E N -1.003 119.241 120.200 0.074 0.000 2.472 85 E HA -0.109 4.246 4.350 0.010 0.000 0.200 85 E C 1.163 177.834 176.600 0.118 0.000 1.046 85 E CA 0.725 57.176 56.400 0.085 0.000 0.871 85 E CB -0.816 28.928 29.700 0.073 0.000 0.806 85 E HN 0.362 nan 8.360 nan 0.000 0.533 86 D N 0.112 120.594 120.400 0.136 0.000 2.340 86 D HA -0.010 4.636 4.640 0.010 0.000 0.220 86 D C -0.098 176.340 176.300 0.231 0.000 1.039 86 D CA 0.355 54.475 54.000 0.200 0.000 0.866 86 D CB 0.130 41.038 40.800 0.180 0.000 0.913 86 D HN 0.034 nan 8.370 nan 0.000 0.523 87 T N 1.626 116.280 114.554 0.167 0.000 2.829 87 T HA 0.395 4.751 4.350 0.010 0.000 0.293 87 T C 0.220 175.005 174.700 0.142 0.000 0.970 87 T CA 0.091 62.293 62.100 0.169 0.000 1.168 87 T CB 0.738 69.694 68.868 0.145 0.000 0.911 87 T HN 0.155 nan 8.240 nan 0.000 0.535 88 A N 3.301 126.218 122.820 0.163 0.000 2.490 88 A HA 0.590 4.916 4.320 0.010 0.000 0.292 88 A C -1.178 176.406 177.584 -0.001 0.000 1.047 88 A CA -0.788 51.252 52.037 0.005 0.000 0.632 88 A CB 0.741 19.622 19.000 -0.198 0.000 1.323 88 A HN 0.537 nan 8.150 nan 0.000 0.448 89 V N 1.087 120.926 119.914 -0.125 0.000 2.432 89 V HA 0.455 4.581 4.120 0.010 0.000 0.275 89 V C -1.159 174.740 176.094 -0.325 0.000 1.043 89 V CA 0.045 62.244 62.300 -0.169 0.000 0.925 89 V CB 0.603 32.267 31.823 -0.266 0.000 0.985 89 V HN 0.635 nan 8.190 nan 0.000 0.466 90 Y N 4.528 124.728 120.300 -0.168 0.000 2.331 90 Y HA 0.605 5.158 4.550 0.005 0.000 0.338 90 Y C -0.332 175.589 175.900 0.035 0.000 0.992 90 Y CA -0.727 57.375 58.100 0.003 0.000 1.121 90 Y CB 1.249 39.728 38.460 0.033 0.000 1.184 90 Y HN 0.528 nan 8.280 nan 0.000 0.469 91 Y N 1.692 122.229 120.300 0.394 0.000 2.429 91 Y HA 0.563 5.118 4.550 0.009 0.000 0.342 91 Y C 0.199 176.085 175.900 -0.023 0.000 1.004 91 Y CA -1.307 56.955 58.100 0.270 0.000 1.075 91 Y CB 1.289 39.977 38.460 0.380 0.000 1.214 91 Y HN 0.682 nan 8.280 nan 0.000 0.455 92 c N 0.595 119.010 118.600 -0.307 0.000 2.358 92 c HA 1.009 5.584 4.570 0.010 0.000 0.354 92 c C -0.056 173.630 174.090 -0.673 0.000 1.183 92 c CA -0.896 54.800 56.329 -1.054 0.000 2.150 92 c CB 0.383 42.035 42.510 -1.429 0.000 2.361 92 c HN 1.012 nan 8.230 nan 0.000 0.535 93 A N 2.157 124.450 122.820 -0.879 0.000 2.491 93 A HA 0.751 5.077 4.320 0.010 0.000 0.293 93 A C -0.700 176.419 177.584 -0.775 0.000 1.047 93 A CA -0.461 50.970 52.037 -1.009 0.000 0.735 93 A CB 0.997 18.869 19.000 -1.880 0.000 1.281 93 A HN 1.031 nan 8.150 nan 0.000 0.398 94 R N 1.927 122.168 120.500 -0.432 0.000 2.474 94 R HA 0.388 4.734 4.340 0.010 0.000 0.295 94 R C 0.000 176.242 176.300 -0.096 0.000 0.980 94 R CA -0.405 55.577 56.100 -0.196 0.000 0.934 94 R CB 1.014 31.296 30.300 -0.030 0.000 1.101 94 R HN 0.915 nan 8.270 nan 0.000 0.469 95 E N 1.265 121.469 120.200 0.007 0.000 2.467 95 E HA 0.001 4.357 4.350 0.010 0.000 0.264 95 E C -0.232 176.313 176.600 -0.093 0.000 1.020 95 E CA 0.334 56.766 56.400 0.052 0.000 0.945 95 E CB 0.584 30.349 29.700 0.109 0.000 0.942 95 E HN 0.738 nan 8.360 nan 0.000 0.449 96 G N 1.521 110.235 108.800 -0.143 0.000 2.537 96 G HA2 0.470 4.436 3.960 0.010 0.000 0.297 96 G HA3 0.470 4.436 3.960 0.010 0.000 0.297 96 G C -0.667 174.135 174.900 -0.165 0.000 1.310 96 G CA 0.086 45.050 45.100 -0.227 0.000 1.027 96 G HN 0.627 nan 8.290 nan 0.000 0.505 97 T N -3.309 111.173 114.554 -0.119 0.000 2.883 97 T HA 0.675 5.031 4.350 0.010 0.000 0.296 97 T C -0.004 174.678 174.700 -0.030 0.000 1.117 97 T CA -0.310 61.739 62.100 -0.085 0.000 1.006 97 T CB 1.463 70.254 68.868 -0.129 0.000 1.191 97 T HN 0.897 nan 8.240 nan 0.000 0.508 98 T N -2.117 112.435 114.554 -0.004 0.000 2.934 98 T HA 0.611 4.967 4.350 0.010 0.000 0.283 98 T C 1.445 176.152 174.700 0.011 0.000 1.005 98 T CA 0.109 62.211 62.100 0.002 0.000 1.041 98 T CB 0.663 69.535 68.868 0.007 0.000 1.042 98 T HN 2.172 nan 8.240 nan 0.000 0.505 99 G N 0.666 109.471 108.800 0.009 0.000 2.189 99 G HA2 -0.257 3.709 3.960 0.010 0.000 0.267 99 G HA3 -0.257 3.709 3.960 0.010 0.000 0.267 99 G C 0.186 175.094 174.900 0.014 0.000 0.975 99 G CA 0.040 45.147 45.100 0.012 0.000 0.644 99 G HN 0.867 nan 8.290 nan 0.000 0.537 100 F N 0.926 120.828 119.950 -0.079 0.000 2.474 100 F HA 0.256 4.788 4.527 0.008 0.000 0.375 100 F C 1.793 177.552 175.800 -0.068 0.000 1.090 100 F CA -0.087 57.795 58.000 -0.195 0.000 1.044 100 F CB 0.239 39.002 39.000 -0.395 0.000 1.018 100 F HN 0.210 nan 8.300 nan 0.000 0.560 101 A N 3.131 125.895 122.820 -0.093 0.000 2.044 101 A HA 0.043 4.369 4.320 0.010 0.000 0.213 101 A C 0.451 177.862 177.584 -0.288 0.000 1.169 101 A CA 0.328 52.216 52.037 -0.249 0.000 0.724 101 A CB 0.055 18.717 19.000 -0.564 0.000 0.840 101 A HN 0.613 nan 8.150 nan 0.000 0.463 102 H N -1.707 117.379 119.070 0.026 0.000 2.511 102 H HA 0.408 4.970 4.556 0.010 0.000 0.328 102 H C -1.656 173.601 175.328 -0.118 0.000 1.044 102 H CA -0.924 55.137 56.048 0.022 0.000 1.212 102 H CB 0.392 30.122 29.762 -0.054 0.000 1.428 102 H HN 0.435 nan 8.280 nan 0.000 0.483 103 W N 1.158 122.485 121.300 0.044 0.000 2.761 103 W HA 0.527 5.192 4.660 0.007 0.000 0.340 103 W C 0.761 177.296 176.519 0.027 0.000 1.072 103 W CA -0.760 56.578 57.345 -0.012 0.000 1.215 103 W CB 1.478 30.897 29.460 -0.069 0.000 1.420 103 W HN 0.696 nan 8.180 nan 0.000 0.519 104 G N 1.081 110.035 108.800 0.256 0.000 2.588 104 G HA2 0.219 4.185 3.960 0.010 0.000 0.281 104 G HA3 0.219 4.185 3.960 0.010 0.000 0.281 104 G C 0.603 175.693 174.900 0.316 0.000 1.236 104 G CA -0.408 44.811 45.100 0.198 0.000 0.969 104 G HN 0.531 nan 8.290 nan 0.000 0.504 105 Q N -0.283 119.649 119.800 0.221 0.000 2.472 105 Q HA 0.236 4.582 4.340 0.010 0.000 0.208 105 Q C 0.838 176.976 176.000 0.230 0.000 0.958 105 Q CA 0.935 56.869 55.803 0.219 0.000 0.932 105 Q CB -0.367 28.444 28.738 0.121 0.000 1.007 105 Q HN 1.747 nan 8.270 nan 0.000 0.508 106 G N 0.171 109.081 108.800 0.185 0.000 2.712 106 G HA2 -0.150 3.816 3.960 0.010 0.000 0.686 106 G HA3 -0.150 3.816 3.960 0.010 0.000 0.686 106 G C -0.903 173.953 174.900 -0.074 0.000 1.321 106 G CA -0.245 44.735 45.100 -0.200 0.000 0.813 106 G HN 0.232 nan 8.290 nan 0.000 0.599 107 T N 1.336 115.848 114.554 -0.070 0.000 2.949 107 T HA 0.477 4.833 4.350 0.010 0.000 0.300 107 T C -0.159 174.566 174.700 0.042 0.000 0.988 107 T CA -0.439 61.676 62.100 0.024 0.000 0.993 107 T CB 1.509 70.429 68.868 0.087 0.000 0.984 107 T HN 1.224 nan 8.240 nan 0.000 0.442 108 L N 5.569 126.803 121.223 0.018 0.000 2.369 108 L HA 0.555 4.900 4.340 0.010 0.000 0.279 108 L C -0.743 176.169 176.870 0.068 0.000 1.108 108 L CA 0.073 54.938 54.840 0.042 0.000 0.852 108 L CB 0.316 42.378 42.059 0.005 0.000 1.169 108 L HN 0.425 nan 8.230 nan 0.000 0.452 109 V N 4.773 124.772 119.914 0.141 0.000 2.357 109 V HA 0.425 4.551 4.120 0.010 0.000 0.284 109 V C 0.164 176.332 176.094 0.123 0.000 1.018 109 V CA -0.452 61.902 62.300 0.091 0.000 0.841 109 V CB 1.466 33.295 31.823 0.009 0.000 0.991 109 V HN 0.843 nan 8.190 nan 0.000 0.437 110 T N 4.777 119.391 114.554 0.100 0.000 2.756 110 T HA 0.414 4.770 4.350 0.010 0.000 0.290 110 T C -0.163 174.635 174.700 0.164 0.000 0.985 110 T CA -0.301 61.889 62.100 0.150 0.000 0.955 110 T CB 1.288 70.250 68.868 0.157 0.000 0.930 110 T HN 0.323 nan 8.240 nan 0.000 0.451 111 V N 3.884 123.888 119.914 0.150 0.000 2.368 111 V HA 0.672 4.798 4.120 0.010 0.000 0.266 111 V C 0.297 176.464 176.094 0.122 0.000 1.045 111 V CA -0.176 62.192 62.300 0.113 0.000 0.899 111 V CB 0.718 32.591 31.823 0.083 0.000 1.006 111 V HN 0.935 nan 8.190 nan 0.000 0.470 112 S N 3.020 118.788 115.700 0.114 0.000 2.587 112 S HA 0.409 4.885 4.470 0.010 0.000 0.269 112 S C 0.579 175.156 174.600 -0.039 0.000 1.154 112 S CA 0.136 58.361 58.200 0.041 0.000 0.824 112 S CB 2.110 65.370 63.200 0.099 0.000 1.118 112 S HN 0.854 nan 8.310 nan 0.000 0.462 113 S N 1.352 116.975 115.700 -0.128 0.000 2.540 113 S HA 0.530 5.006 4.470 0.010 0.000 0.218 113 S C 0.792 175.250 174.600 -0.236 0.000 0.977 113 S CA 0.239 58.360 58.200 -0.131 0.000 0.918 113 S CB -0.099 63.041 63.200 -0.101 0.000 0.806 113 S HN 1.173 nan 8.310 nan 0.000 0.496 114 A N 1.563 124.095 122.820 -0.481 0.000 2.425 114 A HA 0.635 4.961 4.320 0.010 0.000 0.242 114 A C 0.386 177.645 177.584 -0.542 0.000 1.077 114 A CA -0.256 51.346 52.037 -0.725 0.000 0.781 114 A CB 0.270 18.385 19.000 -1.475 0.000 1.020 114 A HN 0.374 nan 8.150 nan 0.000 0.494 115 S N -0.136 115.399 115.700 -0.274 0.000 2.593 115 S HA 0.484 4.960 4.470 0.010 0.000 0.297 115 S C 0.257 174.972 174.600 0.191 0.000 1.112 115 S CA -0.463 57.734 58.200 -0.005 0.000 1.043 115 S CB 1.241 64.443 63.200 0.004 0.000 1.054 115 S HN 0.788 nan 8.310 nan 0.000 0.516 116 T N 3.286 118.022 114.554 0.302 0.000 2.933 116 T HA 0.120 4.476 4.350 0.010 0.000 0.306 116 T C 0.001 174.869 174.700 0.280 0.000 1.045 116 T CA 0.650 62.964 62.100 0.356 0.000 1.143 116 T CB -0.108 68.889 68.868 0.214 0.000 1.003 116 T HN 0.464 nan 8.240 nan 0.000 0.540 117 K N 1.214 121.828 120.400 0.357 0.000 2.557 117 K HA 0.493 4.819 4.320 0.010 0.000 0.257 117 K C -0.266 176.520 176.600 0.309 0.000 0.933 117 K CA -0.708 55.738 56.287 0.265 0.000 0.820 117 K CB 1.629 34.249 32.500 0.201 0.000 1.330 117 K HN 0.745 nan 8.250 nan 0.000 0.432 118 G N 3.567 112.505 108.800 0.230 0.000 2.444 118 G HA2 0.422 4.388 3.960 0.010 0.000 0.268 118 G HA3 0.422 4.388 3.960 0.010 0.000 0.268 118 G C -2.473 172.482 174.900 0.091 0.000 1.203 118 G CA -1.013 44.214 45.100 0.211 0.000 0.835 118 G HN 0.395 nan 8.290 nan 0.000 0.543 119 P HA 0.290 nan 4.420 nan 0.000 0.278 119 P C -0.384 176.850 177.300 -0.110 0.000 1.258 119 P CA -0.421 62.670 63.100 -0.016 0.000 0.811 119 P CB 1.651 33.307 31.700 -0.072 0.000 1.063 120 S N -0.080 115.495 115.700 -0.208 0.000 2.578 120 S HA 0.406 4.882 4.470 0.010 0.000 0.283 120 S C -0.154 174.049 174.600 -0.661 0.000 1.195 120 S CA -0.608 57.313 58.200 -0.465 0.000 1.050 120 S CB 0.865 63.672 63.200 -0.656 0.000 1.012 120 S HN 0.218 nan 8.310 nan 0.000 0.511 121 V N 4.055 123.590 119.914 -0.632 0.000 2.350 121 V HA 0.478 4.604 4.120 0.010 0.000 0.285 121 V C -1.189 174.657 176.094 -0.413 0.000 1.014 121 V CA -0.519 61.520 62.300 -0.434 0.000 0.831 121 V CB 0.181 31.869 31.823 -0.225 0.000 1.000 121 V HN 0.686 nan 8.190 nan 0.000 0.433 122 F N 6.313 126.283 119.950 0.034 0.000 2.458 122 F HA 0.673 5.205 4.527 0.008 0.000 0.330 122 F C -2.015 173.821 175.800 0.060 0.000 1.082 122 F CA -3.018 55.007 58.000 0.043 0.000 0.995 122 F CB 1.608 40.635 39.000 0.044 0.000 1.170 122 F HN 0.264 nan 8.300 nan 0.000 0.478 123 P HA 0.298 nan 4.420 nan 0.000 0.282 123 P C -0.978 176.429 177.300 0.179 0.000 1.249 123 P CA -0.239 62.982 63.100 0.202 0.000 0.806 123 P CB 1.598 33.398 31.700 0.168 0.000 0.984 124 L N 2.146 123.474 121.223 0.175 0.000 2.435 124 L HA 0.413 4.759 4.340 0.010 0.000 0.253 124 L C 0.847 177.779 176.870 0.104 0.000 1.087 124 L CA -0.855 54.062 54.840 0.130 0.000 0.950 124 L CB 0.669 42.812 42.059 0.140 0.000 1.304 124 L HN 0.390 nan 8.230 nan 0.000 0.453 125 A N 4.278 127.150 122.820 0.087 0.000 2.531 125 A HA 0.355 4.681 4.320 0.010 0.000 0.236 125 A C -2.026 175.580 177.584 0.038 0.000 1.062 125 A CA -0.707 51.371 52.037 0.069 0.000 0.760 125 A CB -0.453 18.584 19.000 0.062 0.000 0.995 125 A HN 0.390 nan 8.150 nan 0.000 0.501 126 P HA 0.051 nan 4.420 nan 0.000 0.267 126 P C -0.002 177.303 177.300 0.007 0.000 1.205 126 P CA 0.055 63.152 63.100 -0.004 0.000 0.765 126 P CB 0.731 32.421 31.700 -0.016 0.000 0.828 127 S N 2.370 118.070 115.700 -0.000 0.000 2.544 127 S HA 0.010 4.486 4.470 0.010 0.000 0.290 127 S C 1.642 176.245 174.600 0.006 0.000 1.276 127 S CA 0.099 58.301 58.200 0.004 0.000 1.075 127 S CB -0.204 62.996 63.200 -0.000 0.000 0.849 127 S HN 0.505 nan 8.310 nan 0.000 0.494 128 S N 4.434 120.139 115.700 0.010 0.000 2.474 128 S HA 0.053 4.529 4.470 0.010 0.000 0.235 128 S C 0.874 175.479 174.600 0.008 0.000 0.997 128 S CA 0.491 58.698 58.200 0.011 0.000 0.949 128 S CB -0.116 63.092 63.200 0.013 0.000 0.766 128 S HN 0.642 nan 8.310 nan 0.000 0.517 129 K N 2.912 123.315 120.400 0.005 0.000 3.192 129 K HA 0.300 4.626 4.320 0.010 0.000 0.269 129 K C 0.112 176.713 176.600 0.001 0.000 1.270 129 K CA 0.065 56.353 56.287 0.003 0.000 1.249 129 K CB -0.500 32.002 32.500 0.002 0.000 1.528 129 K HN 0.666 nan 8.250 nan 0.000 0.360 134 S N 1.678 117.382 115.700 0.007 0.000 2.505 134 S HA 0.533 5.008 4.470 0.010 0.000 0.276 134 S C 0.646 175.249 174.600 0.004 0.000 1.274 134 S CA 0.371 58.575 58.200 0.007 0.000 1.053 134 S CB 0.356 63.560 63.200 0.006 0.000 0.919 134 S HN 1.200 nan 8.310 nan 0.000 0.490 135 G N 2.289 111.091 108.800 0.005 0.000 2.954 135 G HA2 0.324 4.290 3.960 0.010 0.000 0.672 135 G HA3 0.324 4.290 3.960 0.010 0.000 0.672 135 G C 0.319 175.219 174.900 -0.001 0.000 1.598 135 G CA -0.364 44.737 45.100 0.002 0.000 1.063 135 G HN 1.775 nan 8.290 nan 0.000 0.584 136 G N -0.643 108.155 108.800 -0.003 0.000 2.582 136 G HA2 0.406 4.372 3.960 0.010 0.000 0.222 136 G HA3 0.406 4.372 3.960 0.010 0.000 0.222 136 G C -0.127 174.766 174.900 -0.012 0.000 1.311 136 G CA 0.433 45.530 45.100 -0.006 0.000 0.915 136 G HN 2.095 nan 8.290 nan 0.000 0.528 137 T N 0.832 115.376 114.554 -0.017 0.000 2.794 137 T HA 0.774 5.130 4.350 0.010 0.000 0.280 137 T C 0.482 175.160 174.700 -0.036 0.000 0.987 137 T CA 0.672 62.755 62.100 -0.029 0.000 0.993 137 T CB 1.475 70.326 68.868 -0.028 0.000 0.939 137 T HN 1.775 nan 8.240 nan 0.000 0.449 138 A N 2.135 124.920 122.820 -0.057 0.000 2.340 138 A HA 0.926 5.252 4.320 0.010 0.000 0.331 138 A C -0.409 177.110 177.584 -0.107 0.000 1.140 138 A CA -0.860 51.137 52.037 -0.067 0.000 0.801 138 A CB 1.100 20.061 19.000 -0.065 0.000 1.234 138 A HN 1.019 nan 8.150 nan 0.000 0.469 139 A N 0.962 123.728 122.820 -0.090 0.000 2.365 139 A HA 0.821 5.147 4.320 0.010 0.000 0.318 139 A C -0.724 176.794 177.584 -0.110 0.000 1.091 139 A CA -0.434 51.540 52.037 -0.106 0.000 0.763 139 A CB 0.705 19.679 19.000 -0.042 0.000 1.248 139 A HN 2.022 nan 8.150 nan 0.000 0.442 140 L N -0.686 120.438 121.223 -0.165 0.000 2.600 140 L HA 1.086 5.432 4.340 0.010 0.000 0.257 140 L C -0.029 176.790 176.870 -0.086 0.000 1.048 140 L CA 0.046 54.819 54.840 -0.113 0.000 0.869 140 L CB 1.381 43.336 42.059 -0.173 0.000 1.482 140 L HN 1.473 nan 8.230 nan 0.000 0.408 141 G N -1.365 107.506 108.800 0.118 0.000 2.427 141 G HA2 0.554 4.520 3.960 0.010 0.000 0.306 141 G HA3 0.554 4.520 3.960 0.010 0.000 0.306 141 G C -2.012 173.167 174.900 0.464 0.000 1.280 141 G CA -0.223 45.092 45.100 0.358 0.000 0.837 141 G HN 0.833 nan 8.290 nan 0.000 0.482 142 c N -0.617 118.244 118.600 0.435 0.000 2.626 142 c HA 0.740 5.316 4.570 0.010 0.000 0.310 142 c C -0.650 173.555 174.090 0.192 0.000 1.191 142 c CA -0.540 55.932 56.329 0.237 0.000 1.517 142 c CB 0.957 43.505 42.510 0.062 0.000 2.102 142 c HN 0.789 nan 8.230 nan 0.000 0.479 143 L N 4.078 125.404 121.223 0.172 0.000 2.276 143 L HA 0.646 4.992 4.340 0.010 0.000 0.286 143 L C -0.591 176.333 176.870 0.090 0.000 1.024 143 L CA 0.155 55.099 54.840 0.173 0.000 0.826 143 L CB 1.104 43.312 42.059 0.248 0.000 1.211 143 L HN 0.519 nan 8.230 nan 0.000 0.422 144 V N 5.807 125.766 119.914 0.074 0.000 2.270 144 V HA 0.378 4.503 4.120 0.010 0.000 0.263 144 V C 0.064 176.241 176.094 0.138 0.000 1.066 144 V CA -0.606 61.700 62.300 0.010 0.000 0.857 144 V CB 0.164 31.961 31.823 -0.043 0.000 1.099 144 V HN 0.829 nan 8.190 nan 0.000 0.476 145 K N 1.906 122.362 120.400 0.093 0.000 2.221 145 K HA 0.700 5.026 4.320 0.010 0.000 0.243 145 K C -0.609 176.083 176.600 0.153 0.000 0.968 145 K CA -0.659 55.730 56.287 0.169 0.000 0.846 145 K CB 1.376 33.990 32.500 0.189 0.000 1.141 145 K HN 0.237 nan 8.250 nan 0.000 0.434 146 D N 0.764 121.237 120.400 0.122 0.000 2.990 146 D HA -0.186 4.460 4.640 0.010 0.000 0.245 146 D C -1.347 175.034 176.300 0.134 0.000 1.120 146 D CA 1.387 55.434 54.000 0.078 0.000 0.838 146 D CB -1.524 39.325 40.800 0.081 0.000 1.000 146 D HN 0.633 nan 8.370 nan 0.000 0.420 147 Y N -1.464 118.869 120.300 0.055 0.000 2.605 147 Y HA 0.823 5.382 4.550 0.016 0.000 0.343 147 Y C -1.128 174.914 175.900 0.237 0.000 1.036 147 Y CA -1.780 56.313 58.100 -0.011 0.000 1.065 147 Y CB 1.700 39.933 38.460 -0.379 0.000 1.288 147 Y HN -0.012 nan 8.280 nan 0.000 0.481 148 F N 3.457 123.567 119.950 0.266 0.000 2.654 148 F HA 0.639 5.170 4.527 0.005 0.000 0.314 148 F C -3.069 172.983 175.800 0.419 0.000 1.116 148 F CA -1.804 56.387 58.000 0.318 0.000 1.017 148 F CB 2.385 41.489 39.000 0.173 0.000 1.285 148 F HN 0.466 nan 8.300 nan 0.000 0.448 149 P HA 0.280 nan 4.420 nan 0.000 0.325 149 P C -1.002 176.212 177.300 -0.143 0.000 1.298 149 P CA -0.266 62.313 63.100 -0.869 0.000 0.771 149 P CB 1.269 32.339 31.700 -1.051 0.000 1.389 150 E N 0.189 120.177 120.200 -0.354 0.000 2.392 150 E HA 0.255 4.611 4.350 0.010 0.000 0.259 150 E C -1.738 174.815 176.600 -0.079 0.000 1.108 150 E CA -0.864 55.412 56.400 -0.207 0.000 0.916 150 E CB -0.241 29.227 29.700 -0.386 0.000 0.989 150 E HN 0.432 nan 8.360 nan 0.000 0.432 151 P HA 0.413 nan 4.420 nan 0.000 0.291 151 P C -1.014 176.278 177.300 -0.013 0.000 1.304 151 P CA -0.687 62.399 63.100 -0.024 0.000 0.929 151 P CB 1.562 33.234 31.700 -0.047 0.000 1.317 152 V N 0.178 120.016 119.914 -0.127 0.000 2.735 152 V HA 0.549 4.674 4.120 0.010 0.000 0.310 152 V C 0.132 176.142 176.094 -0.140 0.000 1.061 152 V CA -0.290 61.866 62.300 -0.241 0.000 0.913 152 V CB 2.118 33.553 31.823 -0.647 0.000 1.005 152 V HN 0.902 nan 8.190 nan 0.000 0.428 153 T N 1.886 116.369 114.554 -0.118 0.000 2.912 153 T HA 0.907 5.263 4.350 0.010 0.000 0.288 153 T C -0.749 173.888 174.700 -0.105 0.000 1.030 153 T CA -0.620 61.430 62.100 -0.084 0.000 1.020 153 T CB 1.912 70.742 68.868 -0.063 0.000 1.056 153 T HN 0.402 nan 8.240 nan 0.000 0.480 163 S N -0.196 115.525 115.700 0.035 0.000 3.581 163 S HA -0.166 4.309 4.470 0.010 0.000 0.354 163 S C 1.313 175.930 174.600 0.029 0.000 1.059 163 S CA 1.732 59.940 58.200 0.012 0.000 1.060 163 S CB -1.396 61.807 63.200 0.003 0.000 0.908 163 S HN 1.123 nan 8.310 nan 0.000 0.475 164 G N -0.533 108.301 108.800 0.058 0.000 2.199 164 G HA2 -0.157 3.809 3.960 0.010 0.000 0.254 164 G HA3 -0.157 3.809 3.960 0.010 0.000 0.254 164 G C 0.848 175.785 174.900 0.062 0.000 0.982 164 G CA 0.857 45.992 45.100 0.059 0.000 0.632 164 G HN 1.688 nan 8.290 nan 0.000 0.529 165 A N -0.893 121.967 122.820 0.067 0.000 2.066 165 A HA 0.558 4.884 4.320 0.010 0.000 0.218 165 A C 1.194 178.819 177.584 0.068 0.000 1.157 165 A CA 1.694 53.763 52.037 0.054 0.000 0.670 165 A CB 0.063 19.089 19.000 0.043 0.000 0.804 165 A HN 1.371 nan 8.150 nan 0.000 0.453 166 L N 0.731 122.022 121.223 0.114 0.000 2.294 166 L HA 0.505 4.851 4.340 0.010 0.000 0.283 166 L C 0.760 177.688 176.870 0.097 0.000 1.015 166 L CA 0.834 55.742 54.840 0.113 0.000 0.831 166 L CB 1.399 43.566 42.059 0.181 0.000 1.217 166 L HN 0.252 nan 8.230 nan 0.000 0.420 167 T N -1.336 113.237 114.554 0.031 0.000 3.010 167 T HA 0.212 4.568 4.350 0.010 0.000 0.252 167 T C 0.685 175.347 174.700 -0.063 0.000 0.963 167 T CA 0.159 62.261 62.100 0.004 0.000 0.952 167 T CB -0.151 68.723 68.868 0.011 0.000 1.182 167 T HN 0.431 nan 8.240 nan 0.000 0.495 168 S N 1.867 117.530 115.700 -0.061 0.000 2.525 168 S HA 0.520 4.995 4.470 0.010 0.000 0.285 168 S C 1.048 175.553 174.600 -0.158 0.000 1.283 168 S CA 0.371 58.516 58.200 -0.091 0.000 1.072 168 S CB -0.221 62.944 63.200 -0.059 0.000 0.867 168 S HN 1.203 nan 8.310 nan 0.000 0.492 172 H N 1.892 120.875 119.070 -0.145 0.000 2.906 172 H HA 0.542 5.104 4.556 0.010 0.000 0.324 172 H C -0.642 174.487 175.328 -0.332 0.000 0.973 172 H CA -0.422 55.432 56.048 -0.323 0.000 1.321 172 H CB 2.209 31.670 29.762 -0.501 0.000 1.535 172 H HN 0.572 nan 8.280 nan 0.000 0.518 173 T N 5.307 119.779 114.554 -0.136 0.000 2.801 173 T HA 0.301 4.657 4.350 0.010 0.000 0.306 173 T C 0.352 174.990 174.700 -0.103 0.000 1.020 173 T CA -0.486 61.611 62.100 -0.006 0.000 0.948 173 T CB -0.125 68.787 68.868 0.073 0.000 0.962 173 T HN 0.172 nan 8.240 nan 0.000 0.465 174 F N 3.556 123.577 119.950 0.119 0.000 2.406 174 F HA 0.382 4.914 4.527 0.009 0.000 0.327 174 F C -1.599 174.252 175.800 0.084 0.000 1.153 174 F CA -2.287 55.766 58.000 0.088 0.000 1.218 174 F CB -0.110 38.939 39.000 0.081 0.000 1.215 174 F HN 0.323 nan 8.300 nan 0.000 0.570 175 P HA 0.189 nan 4.420 nan 0.000 0.271 175 P C -0.897 176.525 177.300 0.203 0.000 1.218 175 P CA -0.279 62.928 63.100 0.178 0.000 0.780 175 P CB 0.557 32.344 31.700 0.144 0.000 0.901 176 A N 2.332 125.262 122.820 0.185 0.000 2.366 176 A HA 0.478 4.804 4.320 0.010 0.000 0.249 176 A C 0.101 177.813 177.584 0.213 0.000 1.084 176 A CA -0.206 51.964 52.037 0.222 0.000 0.794 176 A CB -0.042 19.108 19.000 0.249 0.000 1.034 176 A HN 0.455 nan 8.150 nan 0.000 0.491 177 V N -0.648 119.383 119.914 0.195 0.000 2.815 177 V HA 0.728 4.854 4.120 0.010 0.000 0.314 177 V C -0.496 175.659 176.094 0.102 0.000 1.064 177 V CA -1.022 61.359 62.300 0.136 0.000 0.952 177 V CB 1.419 33.284 31.823 0.070 0.000 1.020 177 V HN 0.866 nan 8.190 nan 0.000 0.439 178 L N 3.625 124.853 121.223 0.008 0.000 2.255 178 L HA 0.518 4.863 4.340 0.010 0.000 0.289 178 L C 0.318 177.098 176.870 -0.150 0.000 1.046 178 L CA 0.325 55.032 54.840 -0.220 0.000 0.816 178 L CB 0.847 42.758 42.059 -0.247 0.000 1.197 178 L HN 0.911 nan 8.230 nan 0.000 0.427 179 Q N 2.042 121.742 119.800 -0.166 0.000 2.396 179 Q HA 0.386 4.732 4.340 0.010 0.000 0.221 179 Q C 0.614 176.549 176.000 -0.107 0.000 1.025 179 Q CA -0.241 55.501 55.803 -0.102 0.000 0.946 179 Q CB 0.580 29.271 28.738 -0.079 0.000 1.224 179 Q HN 0.829 nan 8.270 nan 0.000 0.539 183 G N 1.522 110.216 108.800 -0.176 0.000 2.175 183 G HA2 -0.179 3.786 3.960 0.010 0.000 0.244 183 G HA3 -0.179 3.786 3.960 0.010 0.000 0.244 183 G C -0.152 174.566 174.900 -0.304 0.000 0.982 183 G CA 0.263 45.216 45.100 -0.246 0.000 0.641 183 G HN 0.711 nan 8.290 nan 0.000 0.527 184 L N -0.235 120.842 121.223 -0.244 0.000 2.344 184 L HA 0.707 5.053 4.340 0.010 0.000 0.272 184 L C 0.642 177.305 176.870 -0.345 0.000 1.035 184 L CA -1.513 53.214 54.840 -0.189 0.000 0.807 184 L CB 0.879 42.892 42.059 -0.077 0.000 1.237 184 L HN 0.071 nan 8.230 nan 0.000 0.442 185 Y N 0.105 120.197 120.300 -0.347 0.000 2.334 185 Y HA 0.467 5.026 4.550 0.014 0.000 0.325 185 Y C 0.539 176.145 175.900 -0.490 0.000 1.308 185 Y CA -0.088 57.677 58.100 -0.558 0.000 1.389 185 Y CB 1.686 39.503 38.460 -1.071 0.000 1.328 185 Y HN 0.461 nan 8.280 nan 0.000 0.532 186 S N 1.661 117.360 115.700 -0.003 0.000 2.562 186 S HA 0.691 5.166 4.470 0.010 0.000 0.274 186 S C -2.018 172.732 174.600 0.250 0.000 1.160 186 S CA -0.692 57.608 58.200 0.167 0.000 0.933 186 S CB 0.405 63.667 63.200 0.103 0.000 1.100 186 S HN 0.600 nan 8.310 nan 0.000 0.468 187 L N 2.029 123.436 121.223 0.307 0.000 2.409 187 L HA 1.036 5.381 4.340 0.010 0.000 0.255 187 L C -0.591 176.407 176.870 0.213 0.000 1.027 187 L CA -0.540 54.452 54.840 0.254 0.000 0.834 187 L CB 1.555 43.778 42.059 0.272 0.000 1.426 187 L HN 0.626 nan 8.230 nan 0.000 0.411 188 S N 0.086 115.934 115.700 0.247 0.000 2.568 188 S HA 0.894 5.370 4.470 0.010 0.000 0.293 188 S C -0.606 174.246 174.600 0.421 0.000 1.089 188 S CA -0.410 57.952 58.200 0.270 0.000 0.945 188 S CB 1.557 64.861 63.200 0.174 0.000 1.077 188 S HN 1.117 nan 8.310 nan 0.000 0.485 189 S N 0.784 116.722 115.700 0.397 0.000 2.571 189 S HA 0.761 5.236 4.470 0.010 0.000 0.284 189 S C -0.716 174.189 174.600 0.508 0.000 1.128 189 S CA -0.332 58.142 58.200 0.457 0.000 0.970 189 S CB 0.751 64.206 63.200 0.425 0.000 1.039 189 S HN 1.752 nan 8.310 nan 0.000 0.485 190 V N 2.002 122.145 119.914 0.381 0.000 3.160 190 V HA 1.026 5.152 4.120 0.010 0.000 0.310 190 V C -0.962 175.048 176.094 -0.140 0.000 1.181 190 V CA -0.687 61.714 62.300 0.168 0.000 1.047 190 V CB 1.504 33.479 31.823 0.255 0.000 1.068 190 V HN 0.867 nan 8.190 nan 0.000 0.441 191 V N 1.487 121.194 119.914 -0.344 0.000 2.969 191 V HA 0.798 4.924 4.120 0.010 0.000 0.304 191 V C -0.292 175.585 176.094 -0.362 0.000 1.192 191 V CA 0.586 62.605 62.300 -0.469 0.000 0.962 191 V CB 2.553 33.878 31.823 -0.830 0.000 1.045 191 V HN 1.592 nan 8.190 nan 0.000 0.428 192 T N 3.485 117.877 114.554 -0.269 0.000 2.859 192 T HA 0.873 5.229 4.350 0.010 0.000 0.281 192 T C -0.423 174.146 174.700 -0.218 0.000 1.005 192 T CA -0.182 61.798 62.100 -0.199 0.000 1.025 192 T CB 1.463 70.270 68.868 -0.102 0.000 0.977 192 T HN 1.748 nan 8.240 nan 0.000 0.458 193 V N -1.430 118.363 119.914 -0.201 0.000 3.188 193 V HA 0.767 4.892 4.120 0.010 0.000 0.305 193 V C -3.319 172.727 176.094 -0.079 0.000 1.232 193 V CA -3.212 58.999 62.300 -0.149 0.000 1.043 193 V CB 1.456 33.148 31.823 -0.219 0.000 1.068 193 V HN 0.653 nan 8.190 nan 0.000 0.439 194 P HA 0.265 nan 4.420 nan 0.000 0.267 194 P C 0.824 178.125 177.300 0.001 0.000 1.205 194 P CA 0.372 63.467 63.100 -0.009 0.000 0.765 194 P CB 0.959 32.664 31.700 0.008 0.000 0.828 195 S N 1.774 117.471 115.700 -0.004 0.000 2.402 195 S HA -0.175 4.301 4.470 0.010 0.000 0.233 195 S C 1.808 176.422 174.600 0.024 0.000 1.030 195 S CA 1.929 60.131 58.200 0.004 0.000 1.003 195 S CB -0.787 62.414 63.200 0.000 0.000 0.813 195 S HN 0.667 nan 8.310 nan 0.000 0.477 196 S N 1.872 117.586 115.700 0.024 0.000 2.474 196 S HA -0.067 4.409 4.470 0.010 0.000 0.235 196 S C 1.784 176.412 174.600 0.045 0.000 0.997 196 S CA 0.979 59.196 58.200 0.029 0.000 0.949 196 S CB -0.557 62.655 63.200 0.020 0.000 0.766 196 S HN 0.623 nan 8.310 nan 0.000 0.517 197 S N 1.549 117.289 115.700 0.067 0.000 2.561 197 S HA 0.218 4.693 4.470 0.010 0.000 0.225 197 S C 1.508 176.203 174.600 0.158 0.000 0.977 197 S CA -0.026 58.237 58.200 0.105 0.000 0.926 197 S CB -0.795 62.498 63.200 0.155 0.000 0.769 197 S HN 0.546 nan 8.310 nan 0.000 0.533 198 L N 0.776 122.086 121.223 0.146 0.000 2.633 198 L HA 0.163 4.509 4.340 0.010 0.000 0.235 198 L C 2.157 179.088 176.870 0.102 0.000 1.163 198 L CA 0.855 55.798 54.840 0.172 0.000 0.859 198 L CB -0.475 41.650 42.059 0.110 0.000 0.973 198 L HN 0.595 nan 8.230 nan 0.000 0.451 199 G N -1.271 107.567 108.800 0.064 0.000 3.274 199 G HA2 0.104 4.070 3.960 0.010 0.000 0.250 199 G HA3 0.104 4.070 3.960 0.010 0.000 0.250 199 G C 0.507 175.415 174.900 0.013 0.000 1.024 199 G CA 0.581 45.702 45.100 0.034 0.000 0.840 199 G HN 0.314 nan 8.290 nan 0.000 0.522 206 Y N 0.847 121.226 120.300 0.132 0.000 2.338 206 Y HA 0.761 5.317 4.550 0.010 0.000 0.333 206 Y C -0.091 176.002 175.900 0.321 0.000 0.968 206 Y CA -1.343 56.906 58.100 0.247 0.000 1.123 206 Y CB 1.721 40.301 38.460 0.201 0.000 1.165 206 Y HN 0.709 nan 8.280 nan 0.000 0.452 207 I N 3.978 124.810 120.570 0.438 0.000 2.478 207 I HA 0.346 4.521 4.170 0.010 0.000 0.287 207 I C -0.666 175.373 176.117 -0.130 0.000 1.042 207 I CA -0.888 60.507 61.300 0.158 0.000 1.067 207 I CB 1.296 39.331 38.000 0.058 0.000 1.233 207 I HN 0.680 nan 8.210 nan 0.000 0.431 208 c N 2.927 121.177 118.600 -0.584 0.000 2.369 208 c HA 0.558 5.134 4.570 0.010 0.000 0.358 208 c C -0.039 173.732 174.090 -0.531 0.000 1.274 208 c CA -0.813 54.832 56.329 -1.140 0.000 1.935 208 c CB -0.609 41.002 42.510 -1.498 0.000 2.431 208 c HN 0.778 nan 8.230 nan 0.000 0.545 209 N N 2.238 120.672 118.700 -0.443 0.000 2.485 209 N HA 0.524 5.270 4.740 0.010 0.000 0.243 209 N C -0.839 174.528 175.510 -0.238 0.000 0.987 209 N CA -0.400 52.499 53.050 -0.252 0.000 0.940 209 N CB 1.505 39.893 38.487 -0.166 0.000 1.122 209 N HN 0.647 nan 8.380 nan 0.000 0.509 210 V N 2.270 122.062 119.914 -0.204 0.000 2.427 210 V HA 0.380 4.506 4.120 0.010 0.000 0.286 210 V C -0.151 175.864 176.094 -0.131 0.000 1.034 210 V CA -0.769 61.422 62.300 -0.181 0.000 0.893 210 V CB 1.373 33.082 31.823 -0.191 0.000 0.982 210 V HN 0.725 nan 8.190 nan 0.000 0.452 211 N N 2.678 121.307 118.700 -0.119 0.000 2.461 211 N HA 0.301 5.047 4.740 0.010 0.000 0.284 211 N C -1.649 173.830 175.510 -0.050 0.000 1.049 211 N CA -0.452 52.550 53.050 -0.080 0.000 0.889 211 N CB 1.513 39.954 38.487 -0.077 0.000 1.365 211 N HN 0.854 nan 8.380 nan 0.000 0.499 212 H N 3.002 121.979 119.070 -0.154 0.000 2.791 212 H HA 0.239 4.801 4.556 0.009 0.000 0.272 212 H C 0.824 176.096 175.328 -0.094 0.000 1.188 212 H CA -0.395 55.556 56.048 -0.161 0.000 1.436 212 H CB 0.830 30.478 29.762 -0.189 0.000 1.467 212 H HN 0.571 nan 8.280 nan 0.000 0.500 213 K N 3.818 124.065 120.400 -0.256 0.000 2.063 213 K HA -0.064 4.262 4.320 0.010 0.000 0.208 213 K C -0.951 175.467 176.600 -0.302 0.000 1.048 213 K CA 1.537 57.687 56.287 -0.229 0.000 0.928 213 K CB -0.398 32.011 32.500 -0.152 0.000 0.713 213 K HN 0.461 nan 8.250 nan 0.000 0.442 214 P HA -0.142 nan 4.420 nan 0.000 0.216 214 P C 0.996 178.150 177.300 -0.244 0.000 1.150 214 P CA 1.700 64.593 63.100 -0.346 0.000 0.837 214 P CB 0.071 31.551 31.700 -0.368 0.000 0.786 215 S N -2.697 112.809 115.700 -0.324 0.000 2.540 215 S HA 0.136 4.612 4.470 0.010 0.000 0.218 215 S C 0.806 175.386 174.600 -0.034 0.000 0.977 215 S CA 0.108 58.282 58.200 -0.043 0.000 0.918 215 S CB -1.119 62.195 63.200 0.189 0.000 0.806 215 S HN 0.045 nan 8.310 nan 0.000 0.496 216 N N 1.102 119.744 118.700 -0.096 0.000 2.727 216 N HA -0.155 4.591 4.740 0.010 0.000 0.249 216 N C -1.153 174.343 175.510 -0.023 0.000 1.048 216 N CA 1.094 54.109 53.050 -0.059 0.000 0.714 216 N CB -1.903 36.560 38.487 -0.039 0.000 0.959 216 N HN 0.479 nan 8.380 nan 0.000 0.544 217 T N 1.814 116.368 114.554 0.001 0.000 2.733 217 T HA 0.337 4.693 4.350 0.010 0.000 0.294 217 T C -0.027 174.663 174.700 -0.016 0.000 0.956 217 T CA -0.332 61.777 62.100 0.016 0.000 0.987 217 T CB 0.837 69.745 68.868 0.067 0.000 0.920 217 T HN 0.127 nan 8.240 nan 0.000 0.470 218 K N 3.214 123.593 120.400 -0.034 0.000 2.621 218 K HA 0.520 4.846 4.320 0.010 0.000 0.233 218 K C -1.247 175.318 176.600 -0.059 0.000 0.972 218 K CA -0.604 55.652 56.287 -0.051 0.000 0.988 218 K CB 1.868 34.340 32.500 -0.047 0.000 1.187 218 K HN 0.291 nan 8.250 nan 0.000 0.471 219 V N 1.987 121.854 119.914 -0.079 0.000 2.513 219 V HA 0.295 4.421 4.120 0.010 0.000 0.299 219 V C -0.549 175.482 176.094 -0.104 0.000 1.035 219 V CA -0.792 61.458 62.300 -0.085 0.000 0.889 219 V CB 1.945 33.709 31.823 -0.098 0.000 0.988 219 V HN 0.617 nan 8.190 nan 0.000 0.440 220 D N 3.549 123.898 120.400 -0.085 0.000 2.464 220 D HA 0.280 4.926 4.640 0.010 0.000 0.243 220 D C -0.389 175.867 176.300 -0.073 0.000 1.104 220 D CA -0.540 53.404 54.000 -0.093 0.000 0.883 220 D CB 1.868 42.630 40.800 -0.064 0.000 1.050 220 D HN 0.330 nan 8.370 nan 0.000 0.524 221 K N 2.106 122.447 120.400 -0.100 0.000 2.234 221 K HA 0.192 4.518 4.320 0.010 0.000 0.277 221 K C 0.013 176.613 176.600 -0.001 0.000 1.038 221 K CA -0.585 55.673 56.287 -0.048 0.000 0.888 221 K CB 1.146 33.611 32.500 -0.058 0.000 1.091 221 K HN 0.094 nan 8.250 nan 0.000 0.467 226 E N 4.281 124.575 120.200 0.157 0.000 2.433 226 E HA 0.767 5.123 4.350 0.010 0.000 0.273 226 E C -3.145 173.514 176.600 0.098 0.000 0.950 226 E CA -2.470 54.011 56.400 0.135 0.000 0.796 226 E CB 2.477 32.242 29.700 0.108 0.000 1.330 226 E HN 0.371 nan 8.360 nan 0.000 0.455 227 P HA 0.017 nan 4.420 nan 0.000 0.268 227 P C -0.960 176.371 177.300 0.051 0.000 1.204 227 P CA 0.001 63.137 63.100 0.059 0.000 0.768 227 P CB 0.466 32.197 31.700 0.051 0.000 0.842 228 K N 2.206 122.632 120.400 0.043 0.000 2.234 228 K HA 0.330 4.656 4.320 0.010 0.000 0.282 228 K C -0.631 175.986 176.600 0.028 0.000 1.039 228 K CA -0.236 56.073 56.287 0.037 0.000 0.928 228 K CB 0.350 32.870 32.500 0.032 0.000 1.039 228 K HN 0.344 nan 8.250 nan 0.000 0.470 229 S N 3.186 118.902 115.700 0.026 0.000 2.451 229 S HA 0.416 4.892 4.470 0.010 0.000 0.301 229 S C -0.716 173.895 174.600 0.017 0.000 1.116 229 S CA -0.865 57.348 58.200 0.021 0.000 1.093 229 S CB 0.482 63.695 63.200 0.022 0.000 1.017 229 S HN 0.771 nan 8.310 nan 0.000 0.482 230 C N 1.363 120.671 119.300 0.014 0.000 2.712 230 C HA 0.746 5.212 4.460 0.010 0.000 0.308 230 C C -0.632 174.363 174.990 0.009 0.000 1.201 230 C CA -1.116 57.908 59.018 0.010 0.000 1.554 230 C CB 1.049 28.794 27.740 0.008 0.000 2.117 230 C HN 0.705 nan 8.230 nan 0.000 0.480 231 D N 1.556 121.961 120.400 0.008 0.000 2.264 231 D HA 0.588 5.233 4.640 0.010 0.000 0.249 231 D C -0.173 176.130 176.300 0.005 0.000 1.070 231 D CA 0.767 54.771 54.000 0.007 0.000 0.912 231 D CB 0.861 41.664 40.800 0.006 0.000 1.193 231 D HN 0.785 nan 8.370 nan 0.000 0.427 232 K N 0.000 120.403 120.400 0.005 0.000 2.780 232 K HA 0.000 4.326 4.320 0.010 0.000 0.191 232 K CA 0.000 56.289 56.287 0.004 0.000 0.838 232 K CB 0.000 32.502 32.500 0.003 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543