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 3juy_1_E DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS HFTVHWVRQA PGQRFEWMGW DATA SEQUENCE INPYNGNKEF SAKFQDRVTF TADTSANTAY MELRSLRSAD TAVYYcARVG DATA SEQUENCE EWGWDDSPYD NYYMDVWGKG TTVIVSSXXX XXXXXXXXXX XXEIVLTQAP DATA SEQUENCE GTLSLSPGER ATFScRSSHS IRSRRVAWYQ HKPGQAPRLV IHGVSNRASG DATA SEQUENCE ISDRFSGSGS GTDFTLTITR VEPEDFALYY cQVYGASSYT FGQGTKLER 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 0.000 176.017 176.000 0.028 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 2 V N 1.757 121.687 119.914 0.026 0.000 2.450 2 V HA 0.106 4.196 4.120 -0.050 0.000 0.281 2 V C 0.045 176.169 176.094 0.050 0.000 1.019 2 V CA 0.787 63.120 62.300 0.056 0.000 1.062 2 V CB 0.386 32.172 31.823 -0.062 0.000 0.979 2 V HN 0.585 nan 8.190 nan 0.000 0.477 3 Q N 4.607 124.457 119.800 0.083 0.000 2.315 3 Q HA 0.581 4.890 4.340 -0.050 0.000 0.273 3 Q C -1.639 174.397 176.000 0.061 0.000 1.053 3 Q CA -0.732 55.103 55.803 0.054 0.000 0.817 3 Q CB 2.381 31.136 28.738 0.029 0.000 1.326 3 Q HN 0.656 nan 8.270 nan 0.000 0.423 4 L N 2.873 124.126 121.223 0.050 0.000 2.313 4 L HA 0.619 4.929 4.340 -0.050 0.000 0.283 4 L C -0.668 176.212 176.870 0.016 0.000 1.013 4 L CA -0.960 53.896 54.840 0.027 0.000 0.816 4 L CB 1.832 43.898 42.059 0.010 0.000 1.236 4 L HN 0.283 nan 8.230 nan 0.000 0.419 5 V N 3.349 123.259 119.914 -0.007 0.000 2.417 5 V HA 0.366 4.456 4.120 -0.050 0.000 0.291 5 V C -0.145 175.952 176.094 0.005 0.000 1.024 5 V CA -0.542 61.759 62.300 0.002 0.000 0.861 5 V CB 1.814 33.631 31.823 -0.010 0.000 0.985 5 V HN 0.756 nan 8.190 nan 0.000 0.436 6 Q N 1.972 121.790 119.800 0.029 0.000 2.257 6 Q HA 0.536 4.846 4.340 -0.050 0.000 0.262 6 Q C 0.222 176.252 176.000 0.049 0.000 0.997 6 Q CA -0.576 55.257 55.803 0.051 0.000 0.873 6 Q CB 2.106 30.887 28.738 0.073 0.000 1.312 6 Q HN 0.885 nan 8.270 nan 0.000 0.450 7 S N 0.115 115.853 115.700 0.064 0.000 2.598 7 S HA 0.333 4.773 4.470 -0.050 0.000 0.256 7 S C 0.553 175.178 174.600 0.042 0.000 1.350 7 S CA -0.360 57.871 58.200 0.052 0.000 0.984 7 S CB 0.373 63.611 63.200 0.064 0.000 0.930 7 S HN 0.698 nan 8.310 nan 0.000 0.577 8 G N -0.545 108.274 108.800 0.031 0.000 2.588 8 G HA2 0.561 4.491 3.960 -0.050 0.000 0.281 8 G HA3 0.561 4.491 3.960 -0.050 0.000 0.281 8 G C 0.140 175.053 174.900 0.021 0.000 1.236 8 G CA -0.629 44.486 45.100 0.025 0.000 0.969 8 G HN 1.212 nan 8.290 nan 0.000 0.504 9 A N -0.540 122.292 122.820 0.020 0.000 2.466 9 A HA 0.502 4.792 4.320 -0.050 0.000 0.238 9 A C 0.273 177.864 177.584 0.012 0.000 1.074 9 A CA 0.275 52.324 52.037 0.019 0.000 0.774 9 A CB 0.196 19.209 19.000 0.020 0.000 1.015 9 A HN 0.601 nan 8.150 nan 0.000 0.498 10 E N 0.407 120.612 120.200 0.009 0.000 2.308 10 E HA 0.460 4.780 4.350 -0.050 0.000 0.275 10 E C -1.701 174.900 176.600 0.002 0.000 0.890 10 E CA -0.690 55.709 56.400 -0.002 0.000 0.754 10 E CB 2.274 31.961 29.700 -0.021 0.000 1.207 10 E HN 0.357 nan 8.360 nan 0.000 0.426 11 V N 3.590 123.504 119.914 -0.001 0.000 2.417 11 V HA 0.397 4.487 4.120 -0.050 0.000 0.291 11 V C -0.323 175.768 176.094 -0.006 0.000 1.024 11 V CA -0.669 61.633 62.300 0.002 0.000 0.861 11 V CB 1.367 33.192 31.823 0.005 0.000 0.985 11 V HN 0.465 nan 8.190 nan 0.000 0.436 12 K N 3.631 124.028 120.400 -0.005 0.000 2.422 12 K HA 0.562 4.852 4.320 -0.050 0.000 0.251 12 K C -0.725 175.871 176.600 -0.007 0.000 0.933 12 K CA -0.916 55.363 56.287 -0.013 0.000 0.798 12 K CB 2.618 35.104 32.500 -0.024 0.000 1.238 12 K HN 0.495 nan 8.250 nan 0.000 0.428 13 K N 1.960 122.354 120.400 -0.011 0.000 2.258 13 K HA 0.220 4.510 4.320 -0.050 0.000 0.264 13 K C -2.292 174.303 176.600 -0.008 0.000 1.007 13 K CA -1.536 54.747 56.287 -0.008 0.000 0.941 13 K CB 0.082 32.576 32.500 -0.010 0.000 0.966 13 K HN 0.210 nan 8.250 nan 0.000 0.480 14 P HA -0.042 nan 4.420 nan 0.000 0.266 14 P C 0.501 177.795 177.300 -0.009 0.000 1.195 14 P CA 0.710 63.809 63.100 -0.002 0.000 0.768 14 P CB 0.642 32.343 31.700 0.001 0.000 0.838 15 G N 0.928 109.721 108.800 -0.011 0.000 2.234 15 G HA2 -0.177 3.753 3.960 -0.050 0.000 0.235 15 G HA3 -0.177 3.753 3.960 -0.050 0.000 0.235 15 G C 0.543 175.428 174.900 -0.025 0.000 0.997 15 G CA 0.137 45.227 45.100 -0.017 0.000 0.623 15 G HN 0.839 nan 8.290 nan 0.000 0.514 16 A N -0.093 122.711 122.820 -0.027 0.000 2.275 16 A HA 0.882 5.171 4.320 -0.050 0.000 0.282 16 A C 0.821 178.376 177.584 -0.049 0.000 1.275 16 A CA 1.013 53.028 52.037 -0.037 0.000 0.842 16 A CB 0.504 19.483 19.000 -0.035 0.000 1.280 16 A HN 1.959 nan 8.150 nan 0.000 0.508 17 S N -2.070 113.593 115.700 -0.062 0.000 2.569 17 S HA 0.622 5.062 4.470 -0.050 0.000 0.280 17 S C -0.968 173.572 174.600 -0.100 0.000 1.111 17 S CA -0.572 57.577 58.200 -0.085 0.000 0.887 17 S CB 1.185 64.330 63.200 -0.091 0.000 1.095 17 S HN 1.576 nan 8.310 nan 0.000 0.476 18 V N 1.218 121.049 119.914 -0.139 0.000 2.628 18 V HA 0.754 4.844 4.120 -0.050 0.000 0.306 18 V C -0.944 175.038 176.094 -0.187 0.000 1.045 18 V CA -0.740 61.466 62.300 -0.158 0.000 0.905 18 V CB 1.748 33.448 31.823 -0.204 0.000 0.997 18 V HN 1.050 nan 8.190 nan 0.000 0.436 19 K N 4.855 125.169 120.400 -0.143 0.000 2.358 19 K HA 0.726 5.016 4.320 -0.050 0.000 0.260 19 K C -1.732 174.824 176.600 -0.073 0.000 0.956 19 K CA -0.510 55.701 56.287 -0.125 0.000 0.834 19 K CB 1.898 34.344 32.500 -0.089 0.000 1.102 19 K HN 0.561 nan 8.250 nan 0.000 0.431 20 V N 3.631 123.484 119.914 -0.103 0.000 2.459 20 V HA 0.386 4.476 4.120 -0.050 0.000 0.295 20 V C -0.278 175.897 176.094 0.136 0.000 1.029 20 V CA -0.631 61.666 62.300 -0.005 0.000 0.874 20 V CB 1.599 33.398 31.823 -0.041 0.000 0.985 20 V HN 0.971 nan 8.190 nan 0.000 0.438 21 S N 3.262 119.082 115.700 0.200 0.000 2.638 21 S HA 0.633 5.073 4.470 -0.050 0.000 0.298 21 S C -0.542 174.151 174.600 0.154 0.000 1.111 21 S CA -0.692 57.579 58.200 0.119 0.000 1.027 21 S CB 1.716 64.959 63.200 0.072 0.000 1.064 21 S HN 0.949 nan 8.310 nan 0.000 0.525 22 c N 3.656 122.275 118.600 0.032 0.000 2.789 22 c HA 0.508 5.048 4.570 -0.050 0.000 0.324 22 c C -0.632 173.382 174.090 -0.127 0.000 1.042 22 c CA -0.307 56.019 56.329 -0.006 0.000 1.396 22 c CB -0.090 42.377 42.510 -0.072 0.000 1.870 22 c HN 1.019 nan 8.230 nan 0.000 0.470 23 Q N 4.671 124.390 119.800 -0.135 0.000 2.303 23 Q HA 0.689 4.999 4.340 -0.050 0.000 0.257 23 Q C -0.375 175.522 176.000 -0.172 0.000 0.941 23 Q CA -0.121 55.556 55.803 -0.210 0.000 0.931 23 Q CB 1.714 30.349 28.738 -0.171 0.000 1.215 23 Q HN 0.909 nan 8.270 nan 0.000 0.437 24 A N 3.185 125.852 122.820 -0.255 0.000 2.303 24 A HA 0.717 5.006 4.320 -0.050 0.000 0.317 24 A C -0.624 176.796 177.584 -0.273 0.000 1.149 24 A CA -0.126 51.803 52.037 -0.181 0.000 0.822 24 A CB 1.271 20.207 19.000 -0.107 0.000 1.131 24 A HN 0.896 nan 8.150 nan 0.000 0.493 25 S N -0.160 115.415 115.700 -0.208 0.000 2.570 25 S HA 0.681 5.120 4.470 -0.050 0.000 0.270 25 S C 0.267 174.799 174.600 -0.113 0.000 1.149 25 S CA 0.306 58.390 58.200 -0.194 0.000 0.837 25 S CB 1.128 64.262 63.200 -0.109 0.000 1.124 25 S HN 2.661 nan 8.310 nan 0.000 0.465 26 G N 0.379 109.120 108.800 -0.098 0.000 2.141 26 G HA2 -0.045 3.884 3.960 -0.050 0.000 0.231 26 G HA3 -0.045 3.884 3.960 -0.050 0.000 0.231 26 G C -0.302 174.646 174.900 0.079 0.000 0.984 26 G CA 0.900 46.001 45.100 0.002 0.000 0.660 26 G HN 2.242 nan 8.290 nan 0.000 0.525 27 Y N -3.127 117.126 120.300 -0.078 0.000 2.779 27 Y HA 0.730 5.250 4.550 -0.051 0.000 0.340 27 Y C -0.344 175.534 175.900 -0.036 0.000 1.252 27 Y CA -1.547 56.494 58.100 -0.099 0.000 1.072 27 Y CB 0.475 38.779 38.460 -0.261 0.000 1.343 27 Y HN 0.137 nan 8.280 nan 0.000 0.450 28 R N 2.491 123.085 120.500 0.157 0.000 2.612 28 R HA 0.192 4.502 4.340 -0.050 0.000 0.273 28 R C 0.455 176.856 176.300 0.168 0.000 1.376 28 R CA -0.296 55.825 56.100 0.036 0.000 1.171 28 R CB -0.529 29.696 30.300 -0.125 0.000 1.151 28 R HN 0.768 nan 8.270 nan 0.000 0.560 29 F N 2.689 122.498 119.950 -0.235 0.000 2.101 29 F HA -0.401 4.095 4.527 -0.052 0.000 0.298 29 F C 2.062 177.981 175.800 0.199 0.000 1.076 29 F CA 2.569 60.497 58.000 -0.120 0.000 1.248 29 F CB -0.226 38.659 39.000 -0.192 0.000 0.999 29 F HN 0.555 nan 8.300 nan 0.000 0.488 30 S N -1.627 114.094 115.700 0.035 0.000 2.428 30 S HA -0.188 4.252 4.470 -0.050 0.000 0.230 30 S C 1.500 176.192 174.600 0.153 0.000 1.014 30 S CA 1.151 59.365 58.200 0.023 0.000 0.957 30 S CB -0.889 62.465 63.200 0.257 0.000 0.784 30 S HN 0.553 nan 8.310 nan 0.000 0.499 31 H N 0.376 119.449 119.070 0.005 0.000 2.547 31 H HA 0.483 5.008 4.556 -0.051 0.000 0.274 31 H C -1.026 174.068 175.328 -0.391 0.000 1.024 31 H CA -0.860 55.073 56.048 -0.192 0.000 1.155 31 H CB -0.512 29.153 29.762 -0.161 0.000 1.344 31 H HN 0.435 nan 8.280 nan 0.000 0.598 32 F N -0.521 119.362 119.950 -0.111 0.000 2.585 32 F HA 0.216 4.712 4.527 -0.051 0.000 0.319 32 F C 0.339 175.932 175.800 -0.345 0.000 1.165 32 F CA -0.913 56.943 58.000 -0.239 0.000 0.949 32 F CB 1.485 40.345 39.000 -0.232 0.000 1.218 32 F HN -0.263 nan 8.300 nan 0.000 0.453 33 T N 3.066 117.411 114.554 -0.349 0.000 2.932 33 T HA 0.348 4.668 4.350 -0.050 0.000 0.312 33 T C -0.198 174.222 174.700 -0.467 0.000 1.071 33 T CA -0.132 61.681 62.100 -0.478 0.000 1.128 33 T CB 0.742 69.061 68.868 -0.913 0.000 0.984 33 T HN 0.240 nan 8.240 nan 0.000 0.549 34 V N 4.443 124.131 119.914 -0.378 0.000 2.459 34 V HA 0.300 4.390 4.120 -0.050 0.000 0.295 34 V C 0.057 175.870 176.094 -0.468 0.000 1.029 34 V CA -0.934 61.129 62.300 -0.395 0.000 0.874 34 V CB 1.307 32.970 31.823 -0.267 0.000 0.985 34 V HN 0.816 nan 8.190 nan 0.000 0.438 35 H N 2.212 121.022 119.070 -0.432 0.000 2.481 35 H HA 0.357 4.882 4.556 -0.051 0.000 0.339 35 H C -1.260 173.720 175.328 -0.581 0.000 1.131 35 H CA -0.316 55.535 56.048 -0.328 0.000 1.301 35 H CB 1.493 31.066 29.762 -0.315 0.000 1.476 35 H HN 0.635 nan 8.280 nan 0.000 0.529 36 W N 1.672 122.908 121.300 -0.107 0.000 2.532 36 W HA 0.476 5.114 4.660 -0.036 0.000 0.321 36 W C -0.802 175.689 176.519 -0.046 0.000 1.037 36 W CA -0.433 56.871 57.345 -0.069 0.000 1.220 36 W CB 1.435 30.885 29.460 -0.016 0.000 1.361 36 W HN 0.135 nan 8.180 nan 0.000 0.468 37 V N 3.918 123.976 119.914 0.242 0.000 2.841 37 V HA 0.636 4.726 4.120 -0.050 0.000 0.310 37 V C -0.320 175.941 176.094 0.279 0.000 1.090 37 V CA -1.348 61.080 62.300 0.213 0.000 0.930 37 V CB 2.059 33.939 31.823 0.095 0.000 1.014 37 V HN 0.580 nan 8.190 nan 0.000 0.425 38 R N 2.862 123.440 120.500 0.131 0.000 2.854 38 R HA 0.791 5.101 4.340 -0.050 0.000 0.271 38 R C -1.279 174.973 176.300 -0.080 0.000 0.994 38 R CA -0.857 55.185 56.100 -0.098 0.000 0.945 38 R CB 2.442 32.391 30.300 -0.586 0.000 1.194 38 R HN 0.670 nan 8.270 nan 0.000 0.476 39 Q N 1.860 121.547 119.800 -0.187 0.000 2.337 39 Q HA 0.426 4.736 4.340 -0.050 0.000 0.260 39 Q C -1.295 174.571 176.000 -0.224 0.000 0.982 39 Q CA -0.577 55.035 55.803 -0.318 0.000 0.734 39 Q CB 2.169 30.508 28.738 -0.664 0.000 1.272 39 Q HN 0.844 nan 8.270 nan 0.000 0.461 40 A N 4.614 127.335 122.820 -0.164 0.000 2.425 40 A HA 0.462 4.752 4.320 -0.050 0.000 0.242 40 A C -2.294 175.243 177.584 -0.079 0.000 1.077 40 A CA -1.014 50.968 52.037 -0.092 0.000 0.781 40 A CB -0.151 18.826 19.000 -0.039 0.000 1.020 40 A HN 0.530 nan 8.150 nan 0.000 0.494 41 P HA 0.212 nan 4.420 nan 0.000 0.260 41 P C 0.751 178.042 177.300 -0.016 0.000 1.185 41 P CA 2.050 65.137 63.100 -0.023 0.000 0.763 41 P CB 0.303 32.001 31.700 -0.004 0.000 0.776 42 G N 1.924 110.716 108.800 -0.014 0.000 2.272 42 G HA2 -0.214 3.716 3.960 -0.050 0.000 0.280 42 G HA3 -0.214 3.716 3.960 -0.050 0.000 0.280 42 G C -0.207 174.694 174.900 0.001 0.000 1.067 42 G CA -0.324 44.778 45.100 0.003 0.000 0.902 42 G HN 0.538 nan 8.290 nan 0.000 0.500 43 Q N -1.404 118.376 119.800 -0.034 0.000 2.501 43 Q HA 0.465 4.775 4.340 -0.050 0.000 0.288 43 Q C 0.374 176.327 176.000 -0.078 0.000 1.051 43 Q CA -1.064 54.720 55.803 -0.032 0.000 0.788 43 Q CB 1.674 30.388 28.738 -0.040 0.000 1.469 43 Q HN 0.434 nan 8.270 nan 0.000 0.416 44 R N 0.089 120.579 120.500 -0.018 0.000 2.641 44 R HA 0.239 4.549 4.340 -0.050 0.000 0.269 44 R C -0.149 176.037 176.300 -0.190 0.000 1.074 44 R CA -0.076 56.013 56.100 -0.019 0.000 1.133 44 R CB 0.298 30.673 30.300 0.126 0.000 1.029 44 R HN 0.354 nan 8.270 nan 0.000 0.488 45 F N 1.072 120.801 119.950 -0.368 0.000 2.595 45 F HA -0.038 4.458 4.527 -0.052 0.000 0.359 45 F C 0.973 176.580 175.800 -0.322 0.000 1.147 45 F CA 0.932 58.560 58.000 -0.620 0.000 1.341 45 F CB 0.446 38.506 39.000 -1.568 0.000 1.104 45 F HN 0.416 nan 8.300 nan 0.000 0.603 46 E N 3.451 123.699 120.200 0.080 0.000 2.265 46 E HA 0.122 4.442 4.350 -0.050 0.000 0.262 46 E C -1.731 175.109 176.600 0.401 0.000 0.889 46 E CA -0.842 55.736 56.400 0.297 0.000 0.789 46 E CB 0.725 30.585 29.700 0.267 0.000 1.221 46 E HN 0.591 nan 8.360 nan 0.000 0.414 47 W N 6.849 128.368 121.300 0.365 0.000 2.253 47 W HA 0.174 4.808 4.660 -0.044 0.000 0.322 47 W C 0.105 176.844 176.519 0.367 0.000 1.342 47 W CA 0.064 57.599 57.345 0.316 0.000 1.218 47 W CB 0.710 30.368 29.460 0.329 0.000 1.205 47 W HN 0.704 nan 8.180 nan 0.000 0.551 48 M N 4.857 124.192 119.600 -0.442 0.000 2.567 48 M HA 0.355 4.804 4.480 -0.050 0.000 0.261 48 M C 0.932 176.816 176.300 -0.694 0.000 1.180 48 M CA 0.922 55.975 55.300 -0.411 0.000 1.143 48 M CB 0.244 32.612 32.600 -0.386 0.000 1.319 48 M HN 0.595 nan 8.290 nan 0.000 0.490 49 G N 0.145 108.131 108.800 -1.357 0.000 2.352 49 G HA2 0.185 4.115 3.960 -0.050 0.000 0.302 49 G HA3 0.185 4.115 3.960 -0.050 0.000 0.302 49 G C -2.473 172.155 174.900 -0.453 0.000 1.370 49 G CA -0.946 43.532 45.100 -1.036 0.000 0.918 49 G HN 0.394 nan 8.290 nan 0.000 0.610 50 W N -0.617 120.510 121.300 -0.287 0.000 2.962 50 W HA 0.834 5.464 4.660 -0.049 0.000 0.341 50 W C -1.521 174.739 176.519 -0.432 0.000 1.155 50 W CA -1.592 55.528 57.345 -0.375 0.000 1.165 50 W CB 1.662 30.965 29.460 -0.263 0.000 1.435 50 W HN 0.748 nan 8.180 nan 0.000 0.546 51 I N 2.914 123.560 120.570 0.127 0.000 2.582 51 I HA 0.310 4.450 4.170 -0.050 0.000 0.292 51 I C -1.195 175.063 176.117 0.235 0.000 1.066 51 I CA -0.720 60.707 61.300 0.211 0.000 1.053 51 I CB 2.031 40.085 38.000 0.090 0.000 1.241 51 I HN 0.457 nan 8.210 nan 0.000 0.421 52 N N 8.573 127.456 118.700 0.306 0.000 2.439 52 N HA 0.408 5.118 4.740 -0.050 0.000 0.249 52 N C -2.239 173.316 175.510 0.076 0.000 1.003 52 N CA -2.381 50.735 53.050 0.111 0.000 0.942 52 N CB 1.758 40.349 38.487 0.172 0.000 1.115 52 N HN 0.329 nan 8.380 nan 0.000 0.505 53 P HA -0.057 nan 4.420 nan 0.000 0.223 53 P C 0.838 178.164 177.300 0.043 0.000 1.151 53 P CA 0.681 63.759 63.100 -0.037 0.000 0.787 53 P CB 0.036 31.518 31.700 -0.363 0.000 0.788 54 Y N 2.319 122.577 120.300 -0.070 0.000 2.263 54 Y HA -0.108 4.412 4.550 -0.050 0.000 0.292 54 Y C 1.212 177.105 175.900 -0.011 0.000 1.130 54 Y CA 1.733 59.804 58.100 -0.048 0.000 1.179 54 Y CB -0.471 37.924 38.460 -0.109 0.000 0.998 54 Y HN 0.021 nan 8.280 nan 0.000 0.532 55 N N -1.614 117.022 118.700 -0.106 0.000 2.160 55 N HA 0.217 4.927 4.740 -0.050 0.000 0.226 55 N C 1.175 176.673 175.510 -0.019 0.000 1.256 55 N CA 0.540 53.495 53.050 -0.158 0.000 0.890 55 N CB 0.377 38.806 38.487 -0.096 0.000 1.116 55 N HN 0.316 nan 8.380 nan 0.000 0.517 56 G N 0.077 108.901 108.800 0.040 0.000 2.184 56 G HA2 -0.329 3.601 3.960 -0.050 0.000 0.264 56 G HA3 -0.329 3.601 3.960 -0.050 0.000 0.264 56 G C -0.231 174.744 174.900 0.125 0.000 0.975 56 G CA 0.057 45.207 45.100 0.082 0.000 0.642 56 G HN 0.488 nan 8.290 nan 0.000 0.536 57 N N 0.915 119.717 118.700 0.170 0.000 2.441 57 N HA 0.396 5.106 4.740 -0.050 0.000 0.251 57 N C 0.169 175.803 175.510 0.206 0.000 1.242 57 N CA 0.707 53.893 53.050 0.226 0.000 0.898 57 N CB 0.452 39.157 38.487 0.363 0.000 1.100 57 N HN 0.512 nan 8.380 nan 0.000 0.443 58 K N 1.207 121.581 120.400 -0.042 0.000 2.508 58 K HA 0.378 4.667 4.320 -0.050 0.000 0.260 58 K C -1.186 174.971 176.600 -0.738 0.000 0.949 58 K CA -0.691 55.359 56.287 -0.395 0.000 0.834 58 K CB 1.996 34.335 32.500 -0.268 0.000 1.365 58 K HN 0.338 nan 8.250 nan 0.000 0.437 59 E N 1.520 121.027 120.200 -1.155 0.000 2.263 59 E HA 0.445 4.764 4.350 -0.050 0.000 0.268 59 E C -1.825 174.453 176.600 -0.537 0.000 0.884 59 E CA -0.495 55.419 56.400 -0.809 0.000 0.766 59 E CB 0.891 29.840 29.700 -1.252 0.000 1.196 59 E HN 0.332 nan 8.360 nan 0.000 0.416 60 F N 1.485 121.409 119.950 -0.044 0.000 2.522 60 F HA 0.479 4.974 4.527 -0.054 0.000 0.324 60 F C 0.720 176.528 175.800 0.013 0.000 1.077 60 F CA -0.874 57.115 58.000 -0.019 0.000 0.944 60 F CB 2.181 41.188 39.000 0.010 0.000 1.175 60 F HN 0.291 nan 8.300 nan 0.000 0.468 61 S N 1.146 116.914 115.700 0.114 0.000 2.576 61 S HA 0.394 4.834 4.470 -0.050 0.000 0.276 61 S C 1.115 175.853 174.600 0.231 0.000 1.339 61 S CA 0.019 58.370 58.200 0.251 0.000 1.039 61 S CB 1.076 64.460 63.200 0.307 0.000 0.902 61 S HN 0.796 nan 8.310 nan 0.000 0.516 62 A N 4.225 127.155 122.820 0.183 0.000 1.940 62 A HA -0.116 4.174 4.320 -0.050 0.000 0.219 62 A C 1.992 179.563 177.584 -0.022 0.000 1.176 62 A CA 1.952 54.036 52.037 0.078 0.000 0.631 62 A CB -0.612 18.429 19.000 0.069 0.000 0.814 62 A HN 0.917 nan 8.150 nan 0.000 0.446 63 K N -2.019 118.316 120.400 -0.108 0.000 2.362 63 K HA -0.033 4.257 4.320 -0.050 0.000 0.200 63 K C 0.703 176.974 176.600 -0.549 0.000 1.046 63 K CA 1.368 57.416 56.287 -0.399 0.000 0.952 63 K CB -0.182 31.935 32.500 -0.639 0.000 0.753 63 K HN 0.525 nan 8.250 nan 0.000 0.466 64 F N -0.990 118.967 119.950 0.011 0.000 2.834 64 F HA 0.119 4.615 4.527 -0.052 0.000 0.332 64 F C 2.090 177.835 175.800 -0.092 0.000 1.056 64 F CA -0.651 57.335 58.000 -0.023 0.000 1.178 64 F CB 0.188 39.190 39.000 0.003 0.000 1.037 64 F HN -0.060 nan 8.300 nan 0.000 0.580 65 Q N 1.554 121.377 119.800 0.038 0.000 2.173 65 Q HA -0.279 4.031 4.340 -0.050 0.000 0.208 65 Q C 1.319 177.119 176.000 -0.332 0.000 0.989 65 Q CA 2.269 57.905 55.803 -0.278 0.000 0.872 65 Q CB -0.356 28.237 28.738 -0.242 0.000 0.909 65 Q HN 0.349 nan 8.270 nan 0.000 0.420 66 D N -0.299 119.997 120.400 -0.174 0.000 2.097 66 D HA -0.126 4.484 4.640 -0.050 0.000 0.195 66 D C 1.331 177.544 176.300 -0.144 0.000 0.989 66 D CA 1.296 55.205 54.000 -0.151 0.000 0.827 66 D CB 0.122 40.864 40.800 -0.096 0.000 0.966 66 D HN 0.293 nan 8.370 nan 0.000 0.456 67 R N -0.974 119.470 120.500 -0.094 0.000 2.437 67 R HA 0.307 4.617 4.340 -0.050 0.000 0.257 67 R C -0.240 175.990 176.300 -0.117 0.000 0.927 67 R CA -0.169 55.886 56.100 -0.075 0.000 1.078 67 R CB 1.786 32.082 30.300 -0.007 0.000 1.161 67 R HN -0.044 nan 8.270 nan 0.000 0.529 68 V N 0.302 120.113 119.914 -0.171 0.000 2.769 68 V HA 0.512 4.602 4.120 -0.050 0.000 0.312 68 V C -1.005 174.888 176.094 -0.336 0.000 1.061 68 V CA -0.448 61.678 62.300 -0.289 0.000 0.931 68 V CB 2.194 33.803 31.823 -0.357 0.000 1.010 68 V HN 0.079 nan 8.190 nan 0.000 0.433 69 T N 6.039 120.350 114.554 -0.404 0.000 2.881 69 T HA 0.662 4.981 4.350 -0.050 0.000 0.290 69 T C -1.230 173.255 174.700 -0.358 0.000 1.000 69 T CA -0.265 61.678 62.100 -0.262 0.000 0.978 69 T CB 0.672 69.461 68.868 -0.131 0.000 0.997 69 T HN 0.399 nan 8.240 nan 0.000 0.443 70 F N 3.096 123.077 119.950 0.052 0.000 2.450 70 F HA 0.657 5.158 4.527 -0.044 0.000 0.332 70 F C 1.035 176.881 175.800 0.077 0.000 1.093 70 F CA -0.709 57.280 58.000 -0.018 0.000 1.003 70 F CB 2.456 41.421 39.000 -0.058 0.000 1.151 70 F HN 0.685 nan 8.300 nan 0.000 0.474 71 T N -0.064 114.702 114.554 0.353 0.000 2.883 71 T HA 0.880 5.200 4.350 -0.050 0.000 0.301 71 T C -1.177 173.761 174.700 0.397 0.000 1.158 71 T CA -0.992 61.296 62.100 0.313 0.000 1.007 71 T CB 1.880 70.886 68.868 0.229 0.000 1.186 71 T HN 0.857 nan 8.240 nan 0.000 0.499 72 A N 1.032 124.061 122.820 0.348 0.000 2.449 72 A HA 0.729 5.019 4.320 -0.050 0.000 0.302 72 A C -1.359 176.442 177.584 0.362 0.000 1.048 72 A CA -0.668 51.608 52.037 0.398 0.000 0.708 72 A CB 1.787 21.001 19.000 0.357 0.000 1.274 72 A HN 0.844 nan 8.150 nan 0.000 0.410 73 D N 2.446 123.065 120.400 0.366 0.000 2.438 73 D HA 0.239 4.849 4.640 -0.050 0.000 0.257 73 D C 1.361 177.792 176.300 0.218 0.000 1.148 73 D CA 0.413 54.569 54.000 0.260 0.000 0.902 73 D CB 1.059 42.021 40.800 0.269 0.000 1.062 73 D HN 0.556 nan 8.370 nan 0.000 0.518 74 T N -0.508 114.230 114.554 0.307 0.000 2.929 74 T HA -0.173 4.147 4.350 -0.050 0.000 0.271 74 T C 1.748 176.539 174.700 0.151 0.000 1.085 74 T CA 1.358 63.671 62.100 0.354 0.000 1.125 74 T CB 0.078 69.129 68.868 0.304 0.000 0.874 74 T HN 0.170 nan 8.240 nan 0.000 0.494 75 S N 1.029 116.785 115.700 0.094 0.000 2.428 75 S HA 0.238 4.678 4.470 -0.050 0.000 0.230 75 S C 2.077 176.669 174.600 -0.013 0.000 1.014 75 S CA 0.743 58.969 58.200 0.042 0.000 0.957 75 S CB -0.562 62.665 63.200 0.045 0.000 0.784 75 S HN 0.757 nan 8.310 nan 0.000 0.499 76 A N 0.450 123.241 122.820 -0.049 0.000 2.390 76 A HA 0.412 4.701 4.320 -0.050 0.000 0.232 76 A C 0.440 177.841 177.584 -0.304 0.000 1.233 76 A CA 0.045 52.013 52.037 -0.116 0.000 0.907 76 A CB -0.179 18.795 19.000 -0.043 0.000 0.967 76 A HN 0.501 nan 8.150 nan 0.000 0.512 77 N N 0.245 118.644 118.700 -0.502 0.000 2.727 77 N HA -0.112 4.598 4.740 -0.050 0.000 0.251 77 N C -0.830 173.821 175.510 -1.432 0.000 1.040 77 N CA 1.600 53.937 53.050 -1.188 0.000 0.712 77 N CB -1.734 36.373 38.487 -0.632 0.000 0.912 77 N HN 0.393 nan 8.380 nan 0.000 0.545 78 T N -0.712 113.110 114.554 -1.219 0.000 3.071 78 T HA 0.752 5.072 4.350 -0.050 0.000 0.311 78 T C -0.209 174.289 174.700 -0.336 0.000 1.042 78 T CA -0.186 61.513 62.100 -0.669 0.000 1.028 78 T CB 1.911 70.472 68.868 -0.511 0.000 1.068 78 T HN 0.372 nan 8.240 nan 0.000 0.451 79 A N 2.854 125.616 122.820 -0.095 0.000 2.306 79 A HA 0.894 5.184 4.320 -0.050 0.000 0.330 79 A C -1.441 176.134 177.584 -0.016 0.000 1.146 79 A CA -0.541 51.609 52.037 0.189 0.000 0.827 79 A CB 0.631 19.883 19.000 0.420 0.000 1.178 79 A HN 0.799 nan 8.150 nan 0.000 0.490 80 Y N 0.305 120.825 120.300 0.367 0.000 2.570 80 Y HA 0.693 5.222 4.550 -0.035 0.000 0.345 80 Y C 0.089 175.918 175.900 -0.118 0.000 1.014 80 Y CA -0.856 57.337 58.100 0.154 0.000 1.063 80 Y CB 2.243 40.736 38.460 0.055 0.000 1.272 80 Y HN 0.574 nan 8.280 nan 0.000 0.477 81 M N 2.630 122.039 119.600 -0.318 0.000 2.271 81 M HA 0.322 4.772 4.480 -0.050 0.000 0.285 81 M C -1.904 174.140 176.300 -0.427 0.000 1.059 81 M CA -0.323 54.581 55.300 -0.660 0.000 0.940 81 M CB 2.020 33.626 32.600 -1.656 0.000 1.636 81 M HN 0.939 nan 8.290 nan 0.000 0.460 82 E N 4.181 124.166 120.200 -0.358 0.000 2.191 82 E HA 0.535 4.855 4.350 -0.050 0.000 0.263 82 E C -2.035 174.387 176.600 -0.297 0.000 0.881 82 E CA -0.707 55.526 56.400 -0.279 0.000 0.757 82 E CB 2.004 31.589 29.700 -0.192 0.000 1.147 82 E HN 0.622 nan 8.360 nan 0.000 0.414 83 L N 5.134 126.194 121.223 -0.271 0.000 2.313 83 L HA 0.507 4.817 4.340 -0.050 0.000 0.283 83 L C -0.671 176.112 176.870 -0.145 0.000 1.013 83 L CA -0.373 54.342 54.840 -0.209 0.000 0.816 83 L CB 1.160 43.091 42.059 -0.214 0.000 1.236 83 L HN 0.582 nan 8.230 nan 0.000 0.419 84 R N 2.038 122.475 120.500 -0.107 0.000 2.674 84 R HA 0.759 5.069 4.340 -0.050 0.000 0.266 84 R C -0.089 176.181 176.300 -0.050 0.000 1.016 84 R CA -0.237 55.815 56.100 -0.081 0.000 1.062 84 R CB 0.917 31.168 30.300 -0.083 0.000 1.142 84 R HN 0.570 nan 8.270 nan 0.000 0.517 85 S N -0.118 115.556 115.700 -0.043 0.000 3.711 85 S HA -0.123 4.316 4.470 -0.050 0.000 0.374 85 S C 0.119 174.713 174.600 -0.010 0.000 0.969 85 S CA 0.356 58.540 58.200 -0.027 0.000 1.198 85 S CB -1.707 61.476 63.200 -0.027 0.000 0.903 85 S HN 0.472 nan 8.310 nan 0.000 0.493 86 L N 1.260 122.475 121.223 -0.012 0.000 2.483 86 L HA 0.306 4.616 4.340 -0.050 0.000 0.276 86 L C 1.073 177.952 176.870 0.016 0.000 1.213 86 L CA 0.481 55.325 54.840 0.008 0.000 0.843 86 L CB 0.258 42.314 42.059 -0.005 0.000 1.107 86 L HN 0.548 nan 8.230 nan 0.000 0.487 87 R N 0.247 120.768 120.500 0.034 0.000 2.799 87 R HA 0.412 4.721 4.340 -0.050 0.000 0.270 87 R C 0.285 176.610 176.300 0.042 0.000 1.010 87 R CA -0.841 55.276 56.100 0.030 0.000 0.916 87 R CB 1.177 31.492 30.300 0.025 0.000 1.228 87 R HN 0.365 nan 8.270 nan 0.000 0.469 88 S N 0.527 116.246 115.700 0.032 0.000 2.413 88 S HA -0.263 4.176 4.470 -0.050 0.000 0.237 88 S C 1.764 176.392 174.600 0.047 0.000 1.044 88 S CA 2.080 60.301 58.200 0.035 0.000 1.024 88 S CB -0.382 62.834 63.200 0.025 0.000 0.829 88 S HN 0.685 nan 8.310 nan 0.000 0.475 89 A N 1.087 123.937 122.820 0.051 0.000 2.172 89 A HA -0.063 4.226 4.320 -0.050 0.000 0.216 89 A C 1.341 178.983 177.584 0.096 0.000 1.154 89 A CA 1.027 53.101 52.037 0.061 0.000 0.701 89 A CB -0.181 18.851 19.000 0.052 0.000 0.789 89 A HN 0.360 nan 8.150 nan 0.000 0.465 90 D N -0.144 120.328 120.400 0.121 0.000 2.328 90 D HA 0.029 4.638 4.640 -0.050 0.000 0.226 90 D C -0.133 176.297 176.300 0.217 0.000 1.066 90 D CA 0.414 54.533 54.000 0.199 0.000 0.861 90 D CB -0.068 40.849 40.800 0.196 0.000 0.912 90 D HN 0.143 nan 8.370 nan 0.000 0.521 91 T N 1.587 116.218 114.554 0.129 0.000 2.750 91 T HA 0.444 4.763 4.350 -0.050 0.000 0.286 91 T C 0.179 174.920 174.700 0.069 0.000 0.911 91 T CA -0.024 62.142 62.100 0.110 0.000 1.130 91 T CB 0.597 69.503 68.868 0.064 0.000 0.873 91 T HN 0.124 nan 8.240 nan 0.000 0.536 92 A N 3.413 126.281 122.820 0.080 0.000 2.536 92 A HA 0.714 5.004 4.320 -0.050 0.000 0.293 92 A C -1.075 176.464 177.584 -0.074 0.000 1.119 92 A CA -0.752 51.227 52.037 -0.097 0.000 0.654 92 A CB 0.961 19.754 19.000 -0.344 0.000 1.291 92 A HN 0.499 nan 8.150 nan 0.000 0.439 93 V N 0.988 120.809 119.914 -0.155 0.000 2.432 93 V HA 0.388 4.478 4.120 -0.050 0.000 0.275 93 V C -1.203 174.697 176.094 -0.324 0.000 1.043 93 V CA -0.017 62.180 62.300 -0.172 0.000 0.925 93 V CB 0.264 31.986 31.823 -0.167 0.000 0.985 93 V HN 0.612 nan 8.190 nan 0.000 0.466 94 Y N 4.534 124.728 120.300 -0.176 0.000 2.335 94 Y HA 0.576 5.101 4.550 -0.041 0.000 0.339 94 Y C -0.294 175.579 175.900 -0.046 0.000 0.987 94 Y CA -0.577 57.522 58.100 -0.003 0.000 1.140 94 Y CB 1.033 39.542 38.460 0.083 0.000 1.173 94 Y HN 0.536 nan 8.280 nan 0.000 0.486 95 Y N 2.060 122.548 120.300 0.313 0.000 2.377 95 Y HA 0.511 5.032 4.550 -0.048 0.000 0.339 95 Y C 0.187 176.050 175.900 -0.060 0.000 1.011 95 Y CA -1.320 56.889 58.100 0.182 0.000 1.093 95 Y CB 1.255 39.869 38.460 0.257 0.000 1.201 95 Y HN 0.700 nan 8.280 nan 0.000 0.455 96 c N 1.055 119.525 118.600 -0.216 0.000 2.366 96 c HA 1.005 5.545 4.570 -0.050 0.000 0.345 96 c C -0.030 173.758 174.090 -0.502 0.000 1.209 96 c CA -0.673 55.156 56.329 -0.833 0.000 2.050 96 c CB 0.105 41.850 42.510 -1.275 0.000 2.359 96 c HN 1.010 nan 8.230 nan 0.000 0.527 97 A N 3.169 125.625 122.820 -0.606 0.000 2.520 97 A HA 0.805 5.095 4.320 -0.050 0.000 0.298 97 A C -0.693 176.631 177.584 -0.433 0.000 1.051 97 A CA -0.600 51.084 52.037 -0.589 0.000 0.690 97 A CB 1.177 19.515 19.000 -1.104 0.000 1.281 97 A HN 1.027 nan 8.150 nan 0.000 0.402 98 R N 1.176 121.464 120.500 -0.353 0.000 2.486 98 R HA 0.592 4.902 4.340 -0.050 0.000 0.286 98 R C 0.199 176.309 176.300 -0.316 0.000 0.999 98 R CA -0.331 55.572 56.100 -0.329 0.000 0.993 98 R CB 1.249 31.310 30.300 -0.400 0.000 1.084 98 R HN 0.860 nan 8.270 nan 0.000 0.487 99 V N 0.937 120.639 119.914 -0.353 0.000 3.385 99 V HA 0.568 4.658 4.120 -0.050 0.000 0.301 99 V C 0.699 176.612 176.094 -0.302 0.000 1.082 99 V CA -0.369 61.666 62.300 -0.443 0.000 1.085 99 V CB 0.765 32.141 31.823 -0.746 0.000 1.152 99 V HN 0.839 nan 8.190 nan 0.000 0.465 100 G N 0.040 108.517 108.800 -0.538 0.000 2.580 100 G HA2 0.396 4.326 3.960 -0.050 0.000 0.278 100 G HA3 0.396 4.326 3.960 -0.050 0.000 0.278 100 G C -0.273 174.610 174.900 -0.028 0.000 1.212 100 G CA -0.716 44.205 45.100 -0.299 0.000 0.939 100 G HN 0.894 nan 8.290 nan 0.000 0.513 101 E N -0.863 119.403 120.200 0.109 0.000 2.398 101 E HA 0.021 4.341 4.350 -0.050 0.000 0.263 101 E C -0.816 175.819 176.600 0.059 0.000 1.046 101 E CA -0.175 56.302 56.400 0.129 0.000 0.908 101 E CB 1.168 30.964 29.700 0.160 0.000 0.963 101 E HN 0.472 nan 8.360 nan 0.000 0.431 102 W N 2.992 124.216 121.300 -0.127 0.000 2.485 102 W HA 0.274 4.903 4.660 -0.051 0.000 0.315 102 W C 0.284 176.778 176.519 -0.041 0.000 1.304 102 W CA -0.468 56.811 57.345 -0.110 0.000 1.345 102 W CB 0.352 29.714 29.460 -0.163 0.000 1.368 102 W HN 0.480 nan 8.180 nan 0.000 0.497 103 G N 4.144 112.580 108.800 -0.606 0.000 2.527 103 G HA2 0.168 4.098 3.960 -0.050 0.000 0.248 103 G HA3 0.168 4.098 3.960 -0.050 0.000 0.248 103 G C 0.867 175.188 174.900 -0.965 0.000 1.231 103 G CA -0.036 44.725 45.100 -0.565 0.000 0.838 103 G HN 1.340 nan 8.290 nan 0.000 0.570 104 W N -1.044 119.922 121.300 -0.557 0.000 2.279 104 W HA 0.151 4.781 4.660 -0.050 0.000 0.298 104 W C 1.137 177.343 176.519 -0.522 0.000 1.228 104 W CA 1.955 59.018 57.345 -0.471 0.000 1.230 104 W CB -1.018 28.318 29.460 -0.207 0.000 1.138 104 W HN 1.339 nan 8.180 nan 0.000 0.532 105 D N -0.364 119.754 120.400 -0.470 0.000 2.584 105 D HA 0.441 5.051 4.640 -0.050 0.000 0.238 105 D C -0.968 175.211 176.300 -0.202 0.000 1.302 105 D CA 0.046 53.885 54.000 -0.268 0.000 0.884 105 D CB -0.308 40.426 40.800 -0.111 0.000 1.456 105 D HN 0.244 nan 8.370 nan 0.000 0.528 106 D N -0.341 119.913 120.400 -0.243 0.000 2.494 106 D HA 0.729 5.339 4.640 -0.050 0.000 0.259 106 D C 0.405 176.737 176.300 0.053 0.000 1.109 106 D CA -0.394 53.547 54.000 -0.098 0.000 1.040 106 D CB 1.732 42.429 40.800 -0.173 0.000 1.175 106 D HN 0.292 nan 8.370 nan 0.000 0.584 107 S N 0.004 115.741 115.700 0.062 0.000 2.693 107 S HA 0.520 4.959 4.470 -0.050 0.000 0.276 107 S C -2.398 172.237 174.600 0.058 0.000 1.192 107 S CA -1.043 57.198 58.200 0.069 0.000 0.994 107 S CB 1.059 64.291 63.200 0.054 0.000 1.012 107 S HN 0.235 nan 8.310 nan 0.000 0.550 108 P HA 0.124 nan 4.420 nan 0.000 0.264 108 P C -0.567 176.635 177.300 -0.163 0.000 1.193 108 P CA 0.563 63.536 63.100 -0.212 0.000 0.763 108 P CB -0.113 31.473 31.700 -0.191 0.000 0.810 109 Y N 0.245 120.436 120.300 -0.182 0.000 4.936 109 Y HA -0.247 4.273 4.550 -0.051 0.000 0.260 109 Y C 1.369 177.311 175.900 0.070 0.000 0.928 109 Y CA 1.004 58.936 58.100 -0.279 0.000 1.869 109 Y CB -2.773 35.470 38.460 -0.362 0.000 1.344 109 Y HN 0.364 nan 8.280 nan 0.000 0.521 110 D N 0.677 121.199 120.400 0.203 0.000 2.350 110 D HA -0.061 4.549 4.640 -0.050 0.000 0.216 110 D C 1.551 178.058 176.300 0.345 0.000 0.968 110 D CA 1.445 55.626 54.000 0.301 0.000 0.894 110 D CB -0.261 40.652 40.800 0.188 0.000 0.909 110 D HN 0.776 nan 8.370 nan 0.000 0.520 111 N N -0.707 118.103 118.700 0.184 0.000 2.204 111 N HA -0.099 4.610 4.740 -0.050 0.000 0.219 111 N C 0.186 175.463 175.510 -0.387 0.000 1.151 111 N CA -0.192 52.754 53.050 -0.173 0.000 0.867 111 N CB -0.393 38.023 38.487 -0.119 0.000 1.043 111 N HN 0.058 nan 8.380 nan 0.000 0.516 112 Y N 1.643 121.824 120.300 -0.198 0.000 2.596 112 Y HA 0.181 4.701 4.550 -0.051 0.000 0.316 112 Y C 0.301 176.165 175.900 -0.060 0.000 1.156 112 Y CA -1.559 56.507 58.100 -0.056 0.000 1.300 112 Y CB -1.057 37.553 38.460 0.250 0.000 1.130 112 Y HN 0.094 nan 8.280 nan 0.000 0.518 113 Y N -2.167 117.957 120.300 -0.293 0.000 2.220 113 Y HA 0.402 4.922 4.550 -0.050 0.000 0.347 113 Y C 0.187 175.943 175.900 -0.240 0.000 1.311 113 Y CA -1.599 56.190 58.100 -0.518 0.000 1.593 113 Y CB 0.334 38.257 38.460 -0.895 0.000 1.419 113 Y HN -0.109 nan 8.280 nan 0.000 0.614 114 M N 1.522 121.218 119.600 0.160 0.000 2.152 114 M HA 0.144 4.594 4.480 -0.050 0.000 0.354 114 M C -0.224 176.255 176.300 0.297 0.000 1.173 114 M CA 0.093 55.361 55.300 -0.053 0.000 1.110 114 M CB 0.669 32.886 32.600 -0.638 0.000 1.366 114 M HN 0.849 nan 8.290 nan 0.000 0.415 115 D N 1.790 122.268 120.400 0.131 0.000 2.249 115 D HA 0.043 4.652 4.640 -0.050 0.000 0.205 115 D C -0.430 175.945 176.300 0.124 0.000 0.962 115 D CA 0.772 54.891 54.000 0.198 0.000 0.860 115 D CB 0.730 41.586 40.800 0.093 0.000 0.955 115 D HN 0.318 nan 8.370 nan 0.000 0.505 116 V N 0.654 120.595 119.914 0.045 0.000 2.733 116 V HA 0.398 4.488 4.120 -0.050 0.000 0.306 116 V C -1.269 174.902 176.094 0.128 0.000 1.084 116 V CA -0.991 61.368 62.300 0.098 0.000 0.905 116 V CB 1.434 33.226 31.823 -0.052 0.000 1.010 116 V HN 0.064 nan 8.190 nan 0.000 0.424 117 W N 1.626 122.873 121.300 -0.089 0.000 2.647 117 W HA 0.806 5.436 4.660 -0.050 0.000 0.353 117 W C 0.704 177.203 176.519 -0.034 0.000 1.080 117 W CA -0.781 56.508 57.345 -0.094 0.000 1.208 117 W CB 1.311 30.680 29.460 -0.153 0.000 1.396 117 W HN 0.778 nan 8.180 nan 0.000 0.573 118 G N 0.610 109.555 108.800 0.243 0.000 2.562 118 G HA2 0.188 4.118 3.960 -0.050 0.000 0.275 118 G HA3 0.188 4.118 3.960 -0.050 0.000 0.275 118 G C 0.504 175.573 174.900 0.281 0.000 1.196 118 G CA -0.559 44.650 45.100 0.183 0.000 0.908 118 G HN 0.590 nan 8.290 nan 0.000 0.524 119 K N -0.559 119.953 120.400 0.187 0.000 2.283 119 K HA 0.152 4.442 4.320 -0.050 0.000 0.202 119 K C 1.122 177.834 176.600 0.187 0.000 1.048 119 K CA 1.016 57.419 56.287 0.193 0.000 0.948 119 K CB -0.333 32.236 32.500 0.115 0.000 0.742 119 K HN 1.143 nan 8.250 nan 0.000 0.458 120 G N -0.515 108.316 108.800 0.052 0.000 2.675 120 G HA2 -0.162 3.768 3.960 -0.050 0.000 0.686 120 G HA3 -0.162 3.768 3.960 -0.050 0.000 0.686 120 G C -0.788 174.021 174.900 -0.153 0.000 1.215 120 G CA -0.583 44.316 45.100 -0.335 0.000 0.777 120 G HN 0.073 nan 8.290 nan 0.000 0.638 121 T N 1.971 116.446 114.554 -0.132 0.000 2.847 121 T HA 0.633 4.953 4.350 -0.050 0.000 0.291 121 T C 0.339 175.065 174.700 0.042 0.000 0.998 121 T CA -0.016 62.086 62.100 0.004 0.000 0.967 121 T CB 1.332 70.243 68.868 0.073 0.000 0.954 121 T HN 0.828 nan 8.240 nan 0.000 0.441 122 T N 3.147 117.721 114.554 0.033 0.000 2.794 122 T HA 0.458 4.778 4.350 -0.050 0.000 0.296 122 T C -0.023 174.728 174.700 0.084 0.000 0.949 122 T CA -0.453 61.682 62.100 0.059 0.000 1.101 122 T CB 0.658 69.546 68.868 0.034 0.000 0.905 122 T HN 0.299 nan 8.240 nan 0.000 0.516 123 V N 5.088 125.089 119.914 0.144 0.000 2.531 123 V HA 0.486 4.576 4.120 -0.050 0.000 0.301 123 V C -0.292 175.864 176.094 0.104 0.000 1.034 123 V CA -0.796 61.566 62.300 0.103 0.000 0.865 123 V CB 1.643 33.502 31.823 0.060 0.000 0.995 123 V HN 0.810 nan 8.190 nan 0.000 0.424 124 I N 5.327 125.931 120.570 0.056 0.000 2.406 124 I HA 0.525 4.665 4.170 -0.050 0.000 0.290 124 I C -0.724 175.414 176.117 0.035 0.000 0.999 124 I CA -0.800 60.529 61.300 0.049 0.000 1.124 124 I CB 2.109 40.130 38.000 0.034 0.000 1.289 124 I HN 0.293 nan 8.210 nan 0.000 0.441 125 V N 4.498 124.437 119.914 0.041 0.000 2.417 125 V HA 0.614 4.703 4.120 -0.050 0.000 0.291 125 V C -0.151 175.957 176.094 0.025 0.000 1.024 125 V CA -0.432 61.885 62.300 0.028 0.000 0.861 125 V CB 1.408 33.252 31.823 0.034 0.000 0.985 125 V HN 0.753 nan 8.190 nan 0.000 0.436 126 S N 2.702 118.412 115.700 0.016 0.000 2.533 126 S HA 0.782 5.221 4.470 -0.050 0.000 0.271 126 S C -0.605 174.001 174.600 0.009 0.000 1.143 126 S CA 0.316 58.525 58.200 0.015 0.000 0.891 126 S CB 1.602 64.811 63.200 0.015 0.000 1.105 126 S HN 1.360 nan 8.310 nan 0.000 0.468 144 I N 0.935 121.240 120.570 -0.442 0.000 2.752 144 I HA 0.144 4.284 4.170 -0.050 0.000 0.287 144 I C -0.056 175.980 176.117 -0.134 0.000 1.188 144 I CA 0.061 61.126 61.300 -0.392 0.000 1.427 144 I CB 0.604 38.423 38.000 -0.301 0.000 1.365 144 I HN -0.057 nan 8.210 nan 0.000 0.585 145 V N 7.475 127.354 119.914 -0.058 0.000 2.668 145 V HA 0.345 4.435 4.120 -0.050 0.000 0.304 145 V C -0.284 175.839 176.094 0.049 0.000 1.071 145 V CA -0.594 61.718 62.300 0.020 0.000 0.894 145 V CB 2.091 33.942 31.823 0.046 0.000 1.008 145 V HN 0.426 nan 8.190 nan 0.000 0.425 146 L N 3.854 125.117 121.223 0.066 0.000 2.272 146 L HA 0.601 4.911 4.340 -0.050 0.000 0.289 146 L C -0.034 176.905 176.870 0.114 0.000 1.032 146 L CA -0.133 54.754 54.840 0.078 0.000 0.810 146 L CB 1.720 43.808 42.059 0.048 0.000 1.205 146 L HN 0.575 nan 8.230 nan 0.000 0.422 147 T N 2.869 117.495 114.554 0.121 0.000 2.791 147 T HA 0.336 4.656 4.350 -0.050 0.000 0.288 147 T C -0.208 174.586 174.700 0.156 0.000 0.999 147 T CA -0.471 61.709 62.100 0.133 0.000 0.952 147 T CB 1.510 70.447 68.868 0.116 0.000 0.938 147 T HN 0.492 nan 8.240 nan 0.000 0.444 148 Q N 1.437 121.343 119.800 0.177 0.000 2.227 148 Q HA 0.764 5.074 4.340 -0.050 0.000 0.245 148 Q C -0.640 175.482 176.000 0.203 0.000 0.926 148 Q CA -0.679 55.258 55.803 0.223 0.000 0.895 148 Q CB 1.538 30.430 28.738 0.257 0.000 1.230 148 Q HN 0.800 nan 8.270 nan 0.000 0.450 149 A N 2.574 125.529 122.820 0.226 0.000 2.520 149 A HA 0.735 5.025 4.320 -0.050 0.000 0.298 149 A C -2.723 174.953 177.584 0.154 0.000 1.051 149 A CA -1.398 50.738 52.037 0.164 0.000 0.690 149 A CB 1.279 20.353 19.000 0.123 0.000 1.281 149 A HN 0.465 nan 8.150 nan 0.000 0.402 150 P HA 0.384 nan 4.420 nan 0.000 0.293 150 P C 1.251 178.617 177.300 0.110 0.000 1.304 150 P CA 0.252 63.399 63.100 0.079 0.000 0.767 150 P CB 0.663 32.383 31.700 0.033 0.000 1.247 151 G N -0.648 108.207 108.800 0.091 0.000 2.511 151 G HA2 -0.095 3.835 3.960 -0.050 0.000 0.216 151 G HA3 -0.095 3.835 3.960 -0.050 0.000 0.216 151 G C 0.160 175.120 174.900 0.100 0.000 1.218 151 G CA 1.150 46.308 45.100 0.096 0.000 0.788 151 G HN 0.548 nan 8.290 nan 0.000 0.560 152 T N -0.837 113.762 114.554 0.076 0.000 2.940 152 T HA 0.635 4.955 4.350 -0.050 0.000 0.288 152 T C -1.393 173.339 174.700 0.053 0.000 1.045 152 T CA -0.368 61.778 62.100 0.076 0.000 1.018 152 T CB 2.285 71.187 68.868 0.056 0.000 1.151 152 T HN 0.109 nan 8.240 nan 0.000 0.529 153 L N 1.451 122.708 121.223 0.057 0.000 2.611 153 L HA 0.502 4.812 4.340 -0.050 0.000 0.263 153 L C -0.819 176.079 176.870 0.046 0.000 0.969 153 L CA -0.116 54.732 54.840 0.012 0.000 0.894 153 L CB 1.827 43.855 42.059 -0.052 0.000 1.229 153 L HN 0.602 nan 8.230 nan 0.000 0.416 154 S N 4.955 120.668 115.700 0.021 0.000 2.429 154 S HA 0.851 5.291 4.470 -0.050 0.000 0.302 154 S C -0.722 173.896 174.600 0.030 0.000 1.115 154 S CA -0.354 57.859 58.200 0.021 0.000 1.095 154 S CB 0.325 63.520 63.200 -0.008 0.000 0.987 154 S HN 0.523 nan 8.310 nan 0.000 0.474 155 L N 2.557 123.830 121.223 0.083 0.000 2.359 155 L HA 0.586 4.896 4.340 -0.050 0.000 0.256 155 L C -0.228 176.724 176.870 0.138 0.000 1.026 155 L CA -0.889 54.015 54.840 0.107 0.000 0.828 155 L CB 2.450 44.588 42.059 0.133 0.000 1.406 155 L HN 0.443 nan 8.230 nan 0.000 0.413 156 S N 0.772 116.535 115.700 0.104 0.000 2.525 156 S HA 0.484 4.924 4.470 -0.050 0.000 0.290 156 S C -2.482 172.203 174.600 0.142 0.000 1.152 156 S CA -1.145 57.122 58.200 0.111 0.000 1.072 156 S CB 1.657 64.886 63.200 0.048 0.000 1.027 156 S HN 0.292 nan 8.310 nan 0.000 0.500 157 P HA 0.128 nan 4.420 nan 0.000 0.264 157 P C 0.996 178.319 177.300 0.039 0.000 1.179 157 P CA 1.187 64.354 63.100 0.111 0.000 0.763 157 P CB 0.185 31.956 31.700 0.119 0.000 0.806 158 G N 1.447 110.245 108.800 -0.004 0.000 2.317 158 G HA2 -0.219 3.711 3.960 -0.050 0.000 0.227 158 G HA3 -0.219 3.711 3.960 -0.050 0.000 0.227 158 G C 0.254 175.133 174.900 -0.036 0.000 1.042 158 G CA -0.225 44.862 45.100 -0.022 0.000 0.623 158 G HN 0.555 nan 8.290 nan 0.000 0.509 159 E N 0.448 120.633 120.200 -0.025 0.000 2.376 159 E HA 0.456 4.776 4.350 -0.050 0.000 0.254 159 E C 0.421 176.976 176.600 -0.076 0.000 1.213 159 E CA -0.538 55.838 56.400 -0.040 0.000 0.945 159 E CB 0.650 30.339 29.700 -0.018 0.000 1.057 159 E HN 0.336 nan 8.360 nan 0.000 0.479 160 R N 0.605 121.052 120.500 -0.088 0.000 2.360 160 R HA 0.492 4.801 4.340 -0.050 0.000 0.318 160 R C -1.450 174.762 176.300 -0.147 0.000 0.950 160 R CA -0.335 55.692 56.100 -0.122 0.000 0.837 160 R CB 1.222 31.456 30.300 -0.109 0.000 1.165 160 R HN 0.492 nan 8.270 nan 0.000 0.458 161 A N 2.898 125.602 122.820 -0.194 0.000 2.306 161 A HA 0.666 4.956 4.320 -0.050 0.000 0.330 161 A C -0.738 176.648 177.584 -0.331 0.000 1.146 161 A CA -0.413 51.454 52.037 -0.282 0.000 0.827 161 A CB 1.755 20.571 19.000 -0.306 0.000 1.178 161 A HN 0.686 nan 8.150 nan 0.000 0.490 162 T N 1.027 115.297 114.554 -0.474 0.000 2.952 162 T HA 0.584 4.903 4.350 -0.050 0.000 0.305 162 T C -1.430 172.957 174.700 -0.521 0.000 1.064 162 T CA -0.025 61.861 62.100 -0.356 0.000 1.008 162 T CB 0.421 69.177 68.868 -0.186 0.000 1.078 162 T HN 0.376 nan 8.240 nan 0.000 0.459 163 F N 1.359 121.221 119.950 -0.147 0.000 2.495 163 F HA 0.608 5.105 4.527 -0.050 0.000 0.327 163 F C 0.780 176.644 175.800 0.106 0.000 1.103 163 F CA -0.870 57.117 58.000 -0.023 0.000 0.949 163 F CB 1.931 40.888 39.000 -0.071 0.000 1.142 163 F HN 0.341 nan 8.300 nan 0.000 0.457 164 S N 1.508 117.420 115.700 0.354 0.000 2.578 164 S HA 0.547 4.987 4.470 -0.050 0.000 0.283 164 S C -1.071 173.809 174.600 0.466 0.000 1.195 164 S CA -0.613 57.794 58.200 0.344 0.000 1.050 164 S CB 1.601 64.920 63.200 0.199 0.000 1.012 164 S HN 0.769 nan 8.310 nan 0.000 0.511 165 c N 3.864 122.736 118.600 0.454 0.000 2.446 165 c HA 0.639 5.179 4.570 -0.050 0.000 0.329 165 c C -0.403 173.874 174.090 0.311 0.000 1.166 165 c CA -0.694 55.846 56.329 0.352 0.000 1.341 165 c CB 0.386 43.054 42.510 0.264 0.000 1.970 165 c HN 1.024 nan 8.230 nan 0.000 0.452 166 R N 4.044 124.677 120.500 0.221 0.000 2.445 166 R HA 0.628 4.937 4.340 -0.050 0.000 0.308 166 R C -0.398 176.008 176.300 0.177 0.000 0.961 166 R CA 0.051 56.266 56.100 0.192 0.000 0.862 166 R CB 1.590 31.971 30.300 0.136 0.000 1.144 166 R HN 0.777 nan 8.270 nan 0.000 0.447 167 S N 1.565 117.390 115.700 0.208 0.000 2.578 167 S HA 0.111 4.551 4.470 -0.050 0.000 0.283 167 S C 1.203 175.893 174.600 0.150 0.000 1.195 167 S CA -0.247 58.050 58.200 0.162 0.000 1.050 167 S CB 1.569 64.891 63.200 0.203 0.000 1.012 167 S HN 0.766 nan 8.310 nan 0.000 0.511 168 S N 3.016 118.799 115.700 0.139 0.000 2.395 168 S HA 0.030 4.470 4.470 -0.050 0.000 0.225 168 S C 0.680 175.474 174.600 0.323 0.000 1.027 168 S CA 0.713 59.030 58.200 0.194 0.000 0.965 168 S CB -0.584 62.724 63.200 0.179 0.000 0.812 168 S HN 0.825 nan 8.310 nan 0.000 0.482 169 H N 1.425 120.521 119.070 0.042 0.000 2.645 169 H HA 0.727 5.253 4.556 -0.050 0.000 0.308 169 H C -0.209 175.152 175.328 0.054 0.000 1.495 169 H CA -1.037 55.031 56.048 0.033 0.000 1.518 169 H CB 0.732 30.502 29.762 0.012 0.000 1.752 169 H HN 0.240 nan 8.280 nan 0.000 0.797 170 S N 1.171 116.974 115.700 0.171 0.000 2.473 170 S HA 0.335 4.774 4.470 -0.050 0.000 0.307 170 S C -0.132 174.543 174.600 0.126 0.000 1.094 170 S CA -0.806 57.473 58.200 0.132 0.000 1.070 170 S CB 0.904 64.143 63.200 0.065 0.000 1.019 170 S HN 0.305 nan 8.310 nan 0.000 0.480 171 I N 4.848 125.531 120.570 0.188 0.000 2.191 171 I HA 0.134 4.274 4.170 -0.050 0.000 0.289 171 I C 1.960 178.134 176.117 0.094 0.000 1.141 171 I CA -0.376 60.993 61.300 0.114 0.000 1.430 171 I CB -0.712 37.331 38.000 0.073 0.000 1.497 171 I HN 0.725 nan 8.210 nan 0.000 0.636 172 R N 3.096 123.625 120.500 0.047 0.000 2.105 172 R HA -0.163 4.147 4.340 -0.050 0.000 0.239 172 R C 1.474 177.780 176.300 0.010 0.000 1.135 172 R CA 1.985 58.104 56.100 0.030 0.000 0.967 172 R CB -1.355 28.954 30.300 0.015 0.000 0.861 172 R HN 0.510 nan 8.270 nan 0.000 0.442 173 S N 0.419 116.102 115.700 -0.029 0.000 2.515 173 S HA 0.051 4.491 4.470 -0.050 0.000 0.231 173 S C 0.700 175.265 174.600 -0.057 0.000 0.987 173 S CA 0.337 58.505 58.200 -0.053 0.000 0.936 173 S CB -0.376 62.760 63.200 -0.107 0.000 0.766 173 S HN 0.475 nan 8.310 nan 0.000 0.528 174 R N 0.389 120.865 120.500 -0.039 0.000 3.758 174 R HA -0.136 4.174 4.340 -0.050 0.000 0.299 174 R C -0.643 175.574 176.300 -0.138 0.000 1.182 174 R CA 0.839 56.927 56.100 -0.019 0.000 0.809 174 R CB -1.715 28.611 30.300 0.044 0.000 1.249 174 R HN 0.518 nan 8.270 nan 0.000 0.497 175 R N 1.034 121.333 120.500 -0.335 0.000 3.701 175 R HA 0.209 4.519 4.340 -0.050 0.000 0.210 175 R C -0.391 175.390 176.300 -0.865 0.000 1.598 175 R CA -0.068 55.563 56.100 -0.783 0.000 1.427 175 R CB 0.733 30.355 30.300 -1.130 0.000 1.339 175 R HN -0.109 nan 8.270 nan 0.000 0.720 176 V N 1.302 120.984 119.914 -0.387 0.000 2.459 176 V HA 0.650 4.740 4.120 -0.050 0.000 0.295 176 V C -0.053 176.038 176.094 -0.004 0.000 1.029 176 V CA -0.707 61.388 62.300 -0.341 0.000 0.874 176 V CB 1.735 33.137 31.823 -0.700 0.000 0.985 176 V HN 0.609 nan 8.190 nan 0.000 0.438 177 A N 4.105 126.891 122.820 -0.057 0.000 2.423 177 A HA 0.928 5.218 4.320 -0.050 0.000 0.304 177 A C -1.952 175.360 177.584 -0.454 0.000 1.104 177 A CA -0.599 51.324 52.037 -0.189 0.000 0.757 177 A CB 1.351 20.170 19.000 -0.302 0.000 1.313 177 A HN 0.786 nan 8.150 nan 0.000 0.423 178 W N 0.080 121.118 121.300 -0.436 0.000 2.739 178 W HA 0.653 5.283 4.660 -0.050 0.000 0.331 178 W C -1.373 174.861 176.519 -0.474 0.000 1.049 178 W CA 0.060 57.233 57.345 -0.286 0.000 1.234 178 W CB 1.543 30.913 29.460 -0.150 0.000 1.404 178 W HN 0.592 nan 8.180 nan 0.000 0.477 179 Y N 1.381 121.825 120.300 0.240 0.000 2.429 179 Y HA 0.380 4.901 4.550 -0.049 0.000 0.342 179 Y C 0.120 176.059 175.900 0.066 0.000 1.004 179 Y CA -1.319 56.824 58.100 0.072 0.000 1.075 179 Y CB 1.891 40.309 38.460 -0.068 0.000 1.214 179 Y HN 0.302 nan 8.280 nan 0.000 0.455 180 Q N 3.343 123.165 119.800 0.037 0.000 2.271 180 Q HA 0.284 4.594 4.340 -0.050 0.000 0.258 180 Q C -1.584 174.344 176.000 -0.120 0.000 0.936 180 Q CA -0.574 55.103 55.803 -0.211 0.000 0.909 180 Q CB 0.977 29.589 28.738 -0.209 0.000 1.253 180 Q HN 0.907 nan 8.270 nan 0.000 0.440 181 H N 3.772 122.692 119.070 -0.249 0.000 2.906 181 H HA 0.325 4.851 4.556 -0.050 0.000 0.324 181 H C -1.225 174.047 175.328 -0.094 0.000 0.973 181 H CA -0.749 55.220 56.048 -0.133 0.000 1.321 181 H CB 1.023 30.803 29.762 0.031 0.000 1.535 181 H HN 0.535 nan 8.280 nan 0.000 0.518 182 K N 6.967 127.333 120.400 -0.056 0.000 2.266 182 K HA 0.257 4.547 4.320 -0.050 0.000 0.274 182 K C -2.618 173.838 176.600 -0.240 0.000 1.090 182 K CA -1.894 54.310 56.287 -0.138 0.000 0.925 182 K CB 1.314 33.797 32.500 -0.028 0.000 1.225 182 K HN 0.410 nan 8.250 nan 0.000 0.458 183 P HA -0.074 nan 4.420 nan 0.000 0.267 183 P C 0.865 178.137 177.300 -0.046 0.000 1.200 183 P CA 0.684 63.544 63.100 -0.401 0.000 0.772 183 P CB 0.725 32.271 31.700 -0.256 0.000 0.855 184 G N 0.575 109.439 108.800 0.107 0.000 2.284 184 G HA2 -0.238 3.692 3.960 -0.050 0.000 0.247 184 G HA3 -0.238 3.692 3.960 -0.050 0.000 0.247 184 G C 0.094 175.083 174.900 0.149 0.000 1.012 184 G CA -0.163 45.007 45.100 0.117 0.000 0.618 184 G HN 0.590 nan 8.290 nan 0.000 0.521 185 Q N 0.323 120.227 119.800 0.174 0.000 2.215 185 Q HA 0.696 5.005 4.340 -0.050 0.000 0.256 185 Q C 0.311 176.442 176.000 0.218 0.000 0.972 185 Q CA -0.236 55.665 55.803 0.163 0.000 0.889 185 Q CB 1.787 30.588 28.738 0.106 0.000 1.281 185 Q HN 0.720 nan 8.270 nan 0.000 0.456 186 A N 2.703 125.602 122.820 0.131 0.000 2.450 186 A HA 0.356 4.645 4.320 -0.050 0.000 0.255 186 A C -2.191 175.312 177.584 -0.135 0.000 1.096 186 A CA -1.026 51.054 52.037 0.072 0.000 0.778 186 A CB -0.402 18.665 19.000 0.112 0.000 1.031 186 A HN 0.371 nan 8.150 nan 0.000 0.494 187 P HA 0.195 nan 4.420 nan 0.000 0.270 187 P C -0.300 176.653 177.300 -0.578 0.000 1.221 187 P CA 0.113 62.698 63.100 -0.858 0.000 0.788 187 P CB 0.404 30.887 31.700 -2.027 0.000 0.904 188 R N 1.120 121.413 120.500 -0.345 0.000 2.532 188 R HA 0.425 4.735 4.340 -0.050 0.000 0.297 188 R C -0.896 175.390 176.300 -0.025 0.000 0.984 188 R CA -1.103 54.922 56.100 -0.125 0.000 0.884 188 R CB 0.863 31.105 30.300 -0.097 0.000 1.182 188 R HN 0.335 nan 8.270 nan 0.000 0.442 189 L N 4.635 125.906 121.223 0.080 0.000 2.453 189 L HA 0.093 4.403 4.340 -0.050 0.000 0.272 189 L C -0.090 176.707 176.870 -0.121 0.000 1.182 189 L CA 0.679 55.526 54.840 0.011 0.000 0.858 189 L CB 1.311 43.398 42.059 0.047 0.000 1.120 189 L HN 0.602 nan 8.230 nan 0.000 0.474 190 V N 4.656 124.449 119.914 -0.202 0.000 2.870 190 V HA 0.282 4.371 4.120 -0.050 0.000 0.232 190 V C 0.410 176.397 176.094 -0.178 0.000 1.161 190 V CA 0.117 62.279 62.300 -0.229 0.000 1.204 190 V CB 0.236 31.898 31.823 -0.269 0.000 1.003 190 V HN 0.566 nan 8.190 nan 0.000 0.499 191 I N 1.351 121.844 120.570 -0.128 0.000 2.474 191 I HA 0.488 4.628 4.170 -0.050 0.000 0.294 191 I C -0.404 175.634 176.117 -0.132 0.000 1.005 191 I CA -0.251 60.993 61.300 -0.092 0.000 1.113 191 I CB 1.108 39.136 38.000 0.047 0.000 1.289 191 I HN 0.633 nan 8.210 nan 0.000 0.436 192 H N 1.128 120.040 119.070 -0.263 0.000 2.855 192 H HA 0.689 5.215 4.556 -0.050 0.000 0.363 192 H C 0.614 175.891 175.328 -0.085 0.000 1.185 192 H CA -0.618 55.234 56.048 -0.327 0.000 1.174 192 H CB 1.289 30.514 29.762 -0.895 0.000 1.857 192 H HN 0.779 nan 8.280 nan 0.000 0.565 193 G N 0.101 109.002 108.800 0.169 0.000 2.356 193 G HA2 -0.262 3.667 3.960 -0.050 0.000 0.296 193 G HA3 -0.262 3.667 3.960 -0.050 0.000 0.296 193 G C 0.726 175.649 174.900 0.037 0.000 1.022 193 G CA 0.852 46.028 45.100 0.126 0.000 0.961 193 G HN 1.405 nan 8.290 nan 0.000 0.510 194 V N -2.136 117.815 119.914 0.062 0.000 0.481 194 V HA -0.410 3.679 4.120 -0.050 0.000 0.092 194 V C 2.310 178.475 176.094 0.118 0.000 2.400 194 V CA 3.595 65.976 62.300 0.134 0.000 3.646 194 V CB -1.803 30.128 31.823 0.180 0.000 0.927 194 V HN 2.124 nan 8.190 nan 0.000 0.973 195 S N -2.034 113.674 115.700 0.014 0.000 2.787 195 S HA 0.307 4.747 4.470 -0.050 0.000 0.255 195 S C -0.011 174.523 174.600 -0.111 0.000 1.051 195 S CA 0.305 58.492 58.200 -0.023 0.000 1.124 195 S CB 0.212 63.411 63.200 -0.002 0.000 1.104 195 S HN 0.650 nan 8.310 nan 0.000 0.623 196 N N 2.874 121.435 118.700 -0.232 0.000 2.470 196 N HA 0.290 5.000 4.740 -0.050 0.000 0.268 196 N C -0.369 174.930 175.510 -0.352 0.000 1.136 196 N CA -0.106 52.709 53.050 -0.392 0.000 0.961 196 N CB 0.569 38.534 38.487 -0.871 0.000 1.067 196 N HN 0.321 nan 8.380 nan 0.000 0.468 197 R N 1.842 122.219 120.500 -0.205 0.000 2.357 197 R HA 0.547 4.857 4.340 -0.050 0.000 0.296 197 R C -0.549 175.696 176.300 -0.091 0.000 1.052 197 R CA -0.627 55.398 56.100 -0.124 0.000 0.988 197 R CB 0.576 30.840 30.300 -0.060 0.000 1.025 197 R HN 0.608 nan 8.270 nan 0.000 0.469 198 A N 2.743 125.531 122.820 -0.053 0.000 2.322 198 A HA 0.179 4.468 4.320 -0.050 0.000 0.269 198 A C -0.063 177.522 177.584 0.001 0.000 1.094 198 A CA -0.234 51.815 52.037 0.019 0.000 0.807 198 A CB 0.861 19.864 19.000 0.004 0.000 1.047 198 A HN 0.855 nan 8.150 nan 0.000 0.487 199 S N 1.220 116.935 115.700 0.025 0.000 2.931 199 S HA 0.307 4.746 4.470 -0.050 0.000 0.342 199 S C 1.294 175.891 174.600 -0.005 0.000 1.220 199 S CA 1.072 59.279 58.200 0.012 0.000 1.045 199 S CB -0.764 62.446 63.200 0.017 0.000 0.758 199 S HN 2.648 nan 8.310 nan 0.000 0.508 200 G N 3.644 112.442 108.800 -0.005 0.000 2.143 200 G HA2 -0.182 3.748 3.960 -0.050 0.000 0.249 200 G HA3 -0.182 3.748 3.960 -0.050 0.000 0.249 200 G C 0.017 174.906 174.900 -0.020 0.000 0.981 200 G CA 0.120 45.216 45.100 -0.008 0.000 0.665 200 G HN 0.761 nan 8.290 nan 0.000 0.528 201 I N 2.469 123.021 120.570 -0.030 0.000 2.312 201 I HA 0.347 4.487 4.170 -0.050 0.000 0.290 201 I C 1.258 177.396 176.117 0.035 0.000 1.008 201 I CA -0.491 60.781 61.300 -0.048 0.000 1.226 201 I CB 0.989 38.910 38.000 -0.131 0.000 1.371 201 I HN 0.398 nan 8.210 nan 0.000 0.468 202 S N 2.726 118.487 115.700 0.102 0.000 2.573 202 S HA 0.093 4.533 4.470 -0.050 0.000 0.277 202 S C 1.181 175.864 174.600 0.138 0.000 1.346 202 S CA 0.202 58.469 58.200 0.111 0.000 1.034 202 S CB 0.724 63.990 63.200 0.111 0.000 0.879 202 S HN 0.717 nan 8.310 nan 0.000 0.528 203 D N 1.372 121.810 120.400 0.063 0.000 2.389 203 D HA -0.074 4.536 4.640 -0.050 0.000 0.221 203 D C 1.892 178.198 176.300 0.009 0.000 0.974 203 D CA 1.179 55.200 54.000 0.035 0.000 0.923 203 D CB -0.590 40.213 40.800 0.004 0.000 0.892 203 D HN 0.748 nan 8.370 nan 0.000 0.518 204 R N -1.472 119.024 120.500 -0.007 0.000 2.200 204 R HA 0.052 4.361 4.340 -0.050 0.000 0.234 204 R C -0.145 175.988 176.300 -0.280 0.000 1.127 204 R CA 0.308 56.316 56.100 -0.153 0.000 0.989 204 R CB -0.166 30.006 30.300 -0.214 0.000 0.869 204 R HN 0.434 nan 8.270 nan 0.000 0.459 205 F N -0.060 119.837 119.950 -0.088 0.000 2.404 205 F HA 0.191 4.689 4.527 -0.050 0.000 0.345 205 F C 0.444 176.167 175.800 -0.128 0.000 1.110 205 F CA -0.262 57.666 58.000 -0.121 0.000 1.130 205 F CB 1.729 40.660 39.000 -0.115 0.000 1.129 205 F HN -0.245 nan 8.300 nan 0.000 0.500 206 S N 2.618 118.316 115.700 -0.003 0.000 2.614 206 S HA 0.796 5.236 4.470 -0.050 0.000 0.288 206 S C -0.617 173.921 174.600 -0.104 0.000 1.137 206 S CA -0.527 57.641 58.200 -0.054 0.000 0.992 206 S CB 1.218 64.372 63.200 -0.077 0.000 1.026 206 S HN 0.905 nan 8.310 nan 0.000 0.486 207 G N 2.096 110.848 108.800 -0.080 0.000 2.461 207 G HA2 0.697 4.626 3.960 -0.050 0.000 0.323 207 G HA3 0.697 4.626 3.960 -0.050 0.000 0.323 207 G C -0.568 174.340 174.900 0.013 0.000 1.229 207 G CA -0.372 44.682 45.100 -0.076 0.000 0.941 207 G HN 1.368 nan 8.290 nan 0.000 0.477 208 S N 0.073 115.818 115.700 0.075 0.000 2.672 208 S HA 0.970 5.410 4.470 -0.050 0.000 0.271 208 S C -0.094 174.623 174.600 0.194 0.000 1.171 208 S CA -0.073 58.189 58.200 0.103 0.000 0.817 208 S CB 1.695 64.912 63.200 0.029 0.000 1.150 208 S HN 2.492 nan 8.310 nan 0.000 0.478 209 G N -0.336 108.522 108.800 0.095 0.000 2.361 209 G HA2 0.482 4.411 3.960 -0.050 0.000 0.331 209 G HA3 0.482 4.411 3.960 -0.050 0.000 0.331 209 G C -0.738 174.062 174.900 -0.167 0.000 1.324 209 G CA 0.132 45.183 45.100 -0.082 0.000 0.984 209 G HN 2.020 nan 8.290 nan 0.000 0.586 210 S N -1.836 113.552 115.700 -0.519 0.000 2.597 210 S HA 0.718 5.158 4.470 -0.050 0.000 0.274 210 S C 1.144 175.490 174.600 -0.424 0.000 1.132 210 S CA 1.221 59.240 58.200 -0.302 0.000 0.835 210 S CB 0.856 63.989 63.200 -0.111 0.000 1.092 210 S HN 3.005 nan 8.310 nan 0.000 0.457 211 G N 2.390 111.107 108.800 -0.138 0.000 5.059 211 G HA2 -0.319 3.611 3.960 -0.050 0.000 0.336 211 G HA3 -0.319 3.611 3.960 -0.050 0.000 0.336 211 G C 0.866 175.750 174.900 -0.027 0.000 1.364 211 G CA 1.474 46.537 45.100 -0.062 0.000 1.020 211 G HN 1.553 nan 8.290 nan 0.000 0.807 212 T N 0.689 115.143 114.554 -0.167 0.000 3.041 212 T HA 0.377 4.697 4.350 -0.050 0.000 0.276 212 T C -0.648 174.002 174.700 -0.083 0.000 0.948 212 T CA 0.753 62.851 62.100 -0.003 0.000 0.885 212 T CB 0.415 69.303 68.868 0.033 0.000 1.175 212 T HN 0.470 nan 8.240 nan 0.000 0.529 213 D N 0.427 120.570 120.400 -0.429 0.000 2.505 213 D HA 0.614 5.224 4.640 -0.050 0.000 0.249 213 D C -1.146 174.794 176.300 -0.600 0.000 1.082 213 D CA -0.264 53.569 54.000 -0.278 0.000 0.839 213 D CB 1.434 42.162 40.800 -0.120 0.000 1.317 213 D HN 0.100 nan 8.370 nan 0.000 0.497 214 F N 0.213 120.266 119.950 0.171 0.000 2.603 214 F HA 0.703 5.200 4.527 -0.050 0.000 0.317 214 F C 0.187 176.210 175.800 0.371 0.000 1.066 214 F CA -0.834 57.321 58.000 0.259 0.000 0.941 214 F CB 2.402 41.575 39.000 0.289 0.000 1.291 214 F HN 0.131 nan 8.300 nan 0.000 0.472 215 T N 0.306 115.153 114.554 0.488 0.000 3.032 215 T HA 0.622 4.942 4.350 -0.050 0.000 0.312 215 T C -1.679 172.910 174.700 -0.184 0.000 1.078 215 T CA -0.702 61.527 62.100 0.215 0.000 1.028 215 T CB 1.557 70.477 68.868 0.087 0.000 1.091 215 T HN 0.605 nan 8.240 nan 0.000 0.457 216 L N 2.071 122.847 121.223 -0.744 0.000 2.322 216 L HA 0.846 5.156 4.340 -0.050 0.000 0.279 216 L C -0.535 176.161 176.870 -0.291 0.000 1.036 216 L CA 0.202 54.481 54.840 -0.935 0.000 0.807 216 L CB 1.894 42.843 42.059 -1.850 0.000 1.226 216 L HN 0.952 nan 8.230 nan 0.000 0.433 217 T N 6.164 120.582 114.554 -0.227 0.000 2.879 217 T HA 0.606 4.925 4.350 -0.050 0.000 0.290 217 T C -0.422 174.129 174.700 -0.248 0.000 0.993 217 T CA -0.234 61.769 62.100 -0.161 0.000 0.975 217 T CB 0.784 69.565 68.868 -0.144 0.000 0.981 217 T HN 0.468 nan 8.240 nan 0.000 0.439 218 I N 2.524 122.913 120.570 -0.302 0.000 2.460 218 I HA 0.350 4.489 4.170 -0.050 0.000 0.298 218 I C 1.680 177.607 176.117 -0.316 0.000 0.989 218 I CA -0.858 60.143 61.300 -0.498 0.000 1.173 218 I CB 1.994 39.629 38.000 -0.609 0.000 1.338 218 I HN 0.727 nan 8.210 nan 0.000 0.456 219 T N 0.783 115.162 114.554 -0.292 0.000 2.925 219 T HA 0.098 4.417 4.350 -0.050 0.000 0.245 219 T C 1.085 175.684 174.700 -0.169 0.000 1.025 219 T CA 0.247 62.232 62.100 -0.192 0.000 1.149 219 T CB -0.062 68.714 68.868 -0.152 0.000 0.866 219 T HN 0.665 nan 8.240 nan 0.000 0.437 220 R N 1.379 121.769 120.500 -0.184 0.000 2.363 220 R HA 0.714 5.024 4.340 -0.050 0.000 0.297 220 R C -0.257 175.937 176.300 -0.177 0.000 1.208 220 R CA -0.647 55.366 56.100 -0.144 0.000 1.121 220 R CB -0.337 29.900 30.300 -0.105 0.000 1.124 220 R HN 0.349 nan 8.270 nan 0.000 0.561 221 V N 3.758 123.562 119.914 -0.183 0.000 2.486 221 V HA -0.033 4.057 4.120 -0.050 0.000 0.290 221 V C 0.644 176.617 176.094 -0.202 0.000 0.991 221 V CA 0.574 62.732 62.300 -0.236 0.000 1.142 221 V CB -0.165 31.529 31.823 -0.214 0.000 0.926 221 V HN 0.839 nan 8.190 nan 0.000 0.472 222 E N 7.214 127.289 120.200 -0.209 0.000 2.330 222 E HA 0.243 4.563 4.350 -0.050 0.000 0.256 222 E C -1.575 174.904 176.600 -0.203 0.000 1.146 222 E CA -1.655 54.667 56.400 -0.131 0.000 0.945 222 E CB 0.542 30.202 29.700 -0.068 0.000 1.182 222 E HN 0.346 nan 8.360 nan 0.000 0.480 223 P HA -0.156 nan 4.420 nan 0.000 0.216 223 P C 0.528 177.854 177.300 0.043 0.000 1.153 223 P CA 1.130 64.282 63.100 0.088 0.000 0.844 223 P CB 0.044 31.833 31.700 0.149 0.000 0.787 224 E N -0.040 120.176 120.200 0.026 0.000 2.441 224 E HA -0.078 4.242 4.350 -0.050 0.000 0.210 224 E C -0.374 176.245 176.600 0.032 0.000 1.306 224 E CA 0.663 57.092 56.400 0.050 0.000 1.307 224 E CB -0.922 28.810 29.700 0.052 0.000 1.297 224 E HN 0.240 nan 8.360 nan 0.000 0.440 225 D N -0.065 120.286 120.400 -0.082 0.000 2.525 225 D HA 0.150 4.759 4.640 -0.050 0.000 0.231 225 D C -0.700 175.595 176.300 -0.007 0.000 1.216 225 D CA -0.259 53.739 54.000 -0.004 0.000 0.813 225 D CB -0.001 40.749 40.800 -0.083 0.000 1.108 225 D HN 0.144 nan 8.370 nan 0.000 0.524 226 F N 1.687 121.741 119.950 0.174 0.000 2.444 226 F HA 0.563 5.060 4.527 -0.051 0.000 0.360 226 F C 0.854 176.707 175.800 0.089 0.000 1.106 226 F CA -0.204 57.889 58.000 0.155 0.000 1.170 226 F CB 0.978 40.035 39.000 0.096 0.000 1.113 226 F HN -0.157 nan 8.300 nan 0.000 0.521 227 A N 3.005 125.975 122.820 0.251 0.000 2.452 227 A HA 0.503 4.793 4.320 -0.050 0.000 0.294 227 A C -1.625 175.891 177.584 -0.114 0.000 1.010 227 A CA -1.013 51.015 52.037 -0.014 0.000 0.613 227 A CB 0.610 19.503 19.000 -0.179 0.000 1.363 227 A HN 0.548 nan 8.150 nan 0.000 0.463 228 L N 1.134 122.242 121.223 -0.193 0.000 2.367 228 L HA 0.388 4.697 4.340 -0.050 0.000 0.275 228 L C -0.912 175.678 176.870 -0.466 0.000 1.129 228 L CA 0.072 54.780 54.840 -0.220 0.000 0.839 228 L CB 0.214 42.177 42.059 -0.160 0.000 1.133 228 L HN 0.698 nan 8.230 nan 0.000 0.453 229 Y N 2.279 122.471 120.300 -0.180 0.000 2.446 229 Y HA 0.509 5.029 4.550 -0.050 0.000 0.338 229 Y C -0.640 175.140 175.900 -0.200 0.000 1.055 229 Y CA -0.470 57.547 58.100 -0.138 0.000 1.101 229 Y CB 1.620 39.874 38.460 -0.343 0.000 1.221 229 Y HN 0.281 nan 8.280 nan 0.000 0.460 230 Y N 1.169 121.691 120.300 0.370 0.000 2.421 230 Y HA 0.489 5.010 4.550 -0.049 0.000 0.339 230 Y C -0.193 175.786 175.900 0.131 0.000 0.996 230 Y CA -1.238 57.038 58.100 0.293 0.000 1.046 230 Y CB 1.557 40.204 38.460 0.312 0.000 1.226 230 Y HN 0.823 nan 8.280 nan 0.000 0.445 231 c N 1.999 120.570 118.600 -0.049 0.000 2.345 231 c HA 0.877 5.417 4.570 -0.050 0.000 0.370 231 c C -0.708 173.263 174.090 -0.197 0.000 1.209 231 c CA -0.433 55.518 56.329 -0.631 0.000 2.133 231 c CB 1.639 43.326 42.510 -1.373 0.000 2.293 231 c HN 0.915 nan 8.230 nan 0.000 0.544 232 Q N 0.767 120.379 119.800 -0.312 0.000 2.403 232 Q HA 0.496 4.806 4.340 -0.050 0.000 0.267 232 Q C -2.179 173.680 176.000 -0.234 0.000 0.991 232 Q CA -0.367 55.286 55.803 -0.249 0.000 0.906 232 Q CB 2.458 31.059 28.738 -0.228 0.000 1.422 232 Q HN 0.795 nan 8.270 nan 0.000 0.400 233 V N 5.117 124.871 119.914 -0.266 0.000 2.370 233 V HA 0.413 4.503 4.120 -0.050 0.000 0.279 233 V C -0.800 175.131 176.094 -0.273 0.000 1.029 233 V CA -0.302 61.812 62.300 -0.311 0.000 0.870 233 V CB 0.387 32.022 31.823 -0.313 0.000 0.984 233 V HN 0.637 nan 8.190 nan 0.000 0.451 234 Y N 3.326 123.455 120.300 -0.285 0.000 2.534 234 Y HA 1.013 5.532 4.550 -0.050 0.000 0.329 234 Y C 0.465 176.070 175.900 -0.492 0.000 1.154 234 Y CA -0.454 57.414 58.100 -0.386 0.000 1.192 234 Y CB 1.826 40.285 38.460 -0.001 0.000 1.275 234 Y HN 0.690 nan 8.280 nan 0.000 0.491 235 G N -0.557 107.799 108.800 -0.741 0.000 2.772 235 G HA2 0.447 4.377 3.960 -0.050 0.000 0.284 235 G HA3 0.447 4.377 3.960 -0.050 0.000 0.284 235 G C -0.162 174.448 174.900 -0.483 0.000 1.217 235 G CA -0.503 44.277 45.100 -0.533 0.000 0.831 235 G HN 0.921 nan 8.290 nan 0.000 0.523 236 A N -0.846 121.657 122.820 -0.528 0.000 1.935 236 A HA 0.411 4.701 4.320 -0.050 0.000 0.214 236 A C 1.697 179.188 177.584 -0.155 0.000 1.178 236 A CA 2.476 54.039 52.037 -0.790 0.000 0.640 236 A CB -0.224 18.124 19.000 -1.086 0.000 0.825 236 A HN 1.688 nan 8.150 nan 0.000 0.447 237 S N -1.276 114.310 115.700 -0.191 0.000 3.078 237 S HA 0.351 4.791 4.470 -0.050 0.000 0.248 237 S C -0.303 174.207 174.600 -0.151 0.000 0.857 237 S CA 0.362 58.582 58.200 0.034 0.000 1.139 237 S CB -0.602 62.653 63.200 0.092 0.000 1.186 237 S HN 0.924 nan 8.310 nan 0.000 0.567 238 S N 0.658 116.036 115.700 -0.537 0.000 2.689 238 S HA 0.731 5.171 4.470 -0.050 0.000 0.274 238 S C -1.558 172.565 174.600 -0.795 0.000 1.176 238 S CA -0.626 57.322 58.200 -0.419 0.000 1.014 238 S CB 0.436 63.496 63.200 -0.234 0.000 1.071 238 S HN 0.293 nan 8.310 nan 0.000 0.478 239 Y N 1.072 121.130 120.300 -0.404 0.000 2.406 239 Y HA 0.781 5.302 4.550 -0.049 0.000 0.340 239 Y C 0.325 176.171 175.900 -0.091 0.000 0.975 239 Y CA -0.683 57.210 58.100 -0.345 0.000 1.056 239 Y CB 2.505 40.624 38.460 -0.570 0.000 1.210 239 Y HN 0.863 nan 8.280 nan 0.000 0.448 240 T N -0.321 114.198 114.554 -0.058 0.000 2.952 240 T HA 0.783 5.103 4.350 -0.050 0.000 0.305 240 T C -1.210 173.476 174.700 -0.024 0.000 1.064 240 T CA -0.751 61.410 62.100 0.101 0.000 1.008 240 T CB 1.068 69.967 68.868 0.051 0.000 1.078 240 T HN 0.203 nan 8.240 nan 0.000 0.459 241 F N 0.853 120.883 119.950 0.134 0.000 2.497 241 F HA 0.784 5.281 4.527 -0.050 0.000 0.331 241 F C 1.288 177.175 175.800 0.145 0.000 1.060 241 F CA -0.587 57.495 58.000 0.138 0.000 0.989 241 F CB 1.244 40.348 39.000 0.173 0.000 1.245 241 F HN 1.006 nan 8.300 nan 0.000 0.486 242 G N 0.047 109.052 108.800 0.342 0.000 2.588 242 G HA2 0.292 4.222 3.960 -0.050 0.000 0.278 242 G HA3 0.292 4.222 3.960 -0.050 0.000 0.278 242 G C 0.342 175.476 174.900 0.390 0.000 1.307 242 G CA -0.389 44.879 45.100 0.280 0.000 1.016 242 G HN 0.637 nan 8.290 nan 0.000 0.503 243 Q N -0.570 119.418 119.800 0.313 0.000 2.424 243 Q HA 0.295 4.605 4.340 -0.050 0.000 0.204 243 Q C 0.811 177.027 176.000 0.361 0.000 0.933 243 Q CA 0.978 56.977 55.803 0.327 0.000 0.929 243 Q CB 0.063 28.928 28.738 0.213 0.000 1.037 243 Q HN 1.776 nan 8.270 nan 0.000 0.511 244 G N 0.107 109.055 108.800 0.246 0.000 2.619 244 G HA2 -0.094 3.836 3.960 -0.050 0.000 0.686 244 G HA3 -0.094 3.836 3.960 -0.050 0.000 0.686 244 G C -1.045 173.883 174.900 0.047 0.000 1.256 244 G CA -0.334 44.711 45.100 -0.092 0.000 0.826 244 G HN 0.188 nan 8.290 nan 0.000 0.619 245 T N 1.227 115.826 114.554 0.075 0.000 2.928 245 T HA 0.518 4.838 4.350 -0.050 0.000 0.296 245 T C -0.133 174.725 174.700 0.263 0.000 1.000 245 T CA -0.670 61.583 62.100 0.255 0.000 0.989 245 T CB 1.758 70.946 68.868 0.534 0.000 1.005 245 T HN 0.634 nan 8.240 nan 0.000 0.442 246 K N 3.537 124.057 120.400 0.200 0.000 2.263 246 K HA 0.336 4.625 4.320 -0.050 0.000 0.282 246 K C -0.691 176.064 176.600 0.258 0.000 1.089 246 K CA -0.713 55.688 56.287 0.190 0.000 0.907 246 K CB 0.417 32.981 32.500 0.106 0.000 1.148 246 K HN 0.387 nan 8.250 nan 0.000 0.470 247 L N 5.910 127.371 121.223 0.398 0.000 2.295 247 L HA 0.135 4.444 4.340 -0.050 0.000 0.288 247 L C -0.441 176.694 176.870 0.442 0.000 1.079 247 L CA 0.341 55.445 54.840 0.439 0.000 0.830 247 L CB 0.304 42.732 42.059 0.614 0.000 1.200 247 L HN 0.554 nan 8.230 nan 0.000 0.438 248 E N 4.883 125.224 120.200 0.235 0.000 2.199 248 E HA 0.436 4.756 4.350 -0.050 0.000 0.269 248 E C -0.478 175.881 176.600 -0.402 0.000 0.899 248 E CA -1.034 55.341 56.400 -0.041 0.000 0.772 248 E CB 1.550 31.224 29.700 -0.044 0.000 1.155 248 E HN 0.570 nan 8.360 nan 0.000 0.408 249 R N 0.000 119.839 120.500 -1.101 0.000 2.786 249 R HA 0.000 4.310 4.340 -0.050 0.000 0.208 249 R CA 0.000 55.414 56.100 -1.143 0.000 0.921 249 R CB 0.000 29.640 30.300 -1.100 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535