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 3esg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAISVWRAVD YVRMPWKNGG GSTEEITRDA GTGLEGFGWR LSIADIGESG DATA SEQUENCE GFSSFAGYQR VITVIQGAGM VLTVDGEEQR GLLPLQPFAF RGDSQVSCRL DATA SEQUENCE ITGPIRDFNL IYSPERYHAR LQWVDGVQRF FSTAQTVLVF SVADEVKVLG DATA SEQUENCE EKLGHHDCLQ VDGNAGLLDI SVTGRCCLIE LTQRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 A N 2.636 125.461 122.820 0.009 0.000 2.376 3 A HA 0.704 5.022 4.320 -0.002 0.000 0.298 3 A C -0.170 177.410 177.584 -0.006 0.000 1.271 3 A CA -0.091 51.951 52.037 0.007 0.000 0.926 3 A CB -0.841 18.177 19.000 0.031 0.000 1.141 3 A HN 0.742 nan 8.150 nan 0.000 0.539 4 I N 2.101 122.648 120.570 -0.038 0.000 2.377 4 I HA 0.334 4.502 4.170 -0.002 0.000 0.293 4 I C 0.211 176.246 176.117 -0.136 0.000 0.987 4 I CA 0.030 61.288 61.300 -0.070 0.000 1.185 4 I CB 2.073 40.030 38.000 -0.072 0.000 1.341 4 I HN 0.506 nan 8.210 nan 0.000 0.455 5 S N 4.499 120.064 115.700 -0.225 0.000 2.536 5 S HA 0.653 5.121 4.470 -0.002 0.000 0.298 5 S C -0.649 173.593 174.600 -0.598 0.000 1.083 5 S CA -0.643 57.267 58.200 -0.484 0.000 0.995 5 S CB 2.334 65.105 63.200 -0.715 0.000 1.058 5 S HN 0.271 nan 8.310 nan 0.000 0.488 6 V N 2.391 121.945 119.914 -0.600 0.000 2.444 6 V HA 0.409 4.528 4.120 -0.002 0.000 0.294 6 V C -1.321 174.522 176.094 -0.419 0.000 1.022 6 V CA -0.732 61.319 62.300 -0.415 0.000 0.850 6 V CB 1.017 32.730 31.823 -0.184 0.000 0.992 6 V HN 0.920 nan 8.190 nan 0.000 0.426 7 W N 4.905 126.295 121.300 0.150 0.000 2.316 7 W HA 0.605 5.264 4.660 -0.001 0.000 0.308 7 W C 0.485 177.099 176.519 0.158 0.000 1.106 7 W CA -0.838 56.641 57.345 0.224 0.000 1.262 7 W CB 0.834 30.515 29.460 0.369 0.000 1.233 7 W HN 0.263 nan 8.180 nan 0.000 0.447 8 R N 2.310 122.942 120.500 0.221 0.000 2.349 8 R HA 0.361 4.700 4.340 -0.002 0.000 0.299 8 R C 0.902 176.976 176.300 -0.377 0.000 1.027 8 R CA -0.273 55.815 56.100 -0.020 0.000 0.958 8 R CB 1.322 31.607 30.300 -0.025 0.000 1.047 8 R HN 0.732 nan 8.270 nan 0.000 0.468 9 A N 3.132 125.620 122.820 -0.553 0.000 2.019 9 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 9 A C 1.990 179.219 177.584 -0.592 0.000 1.164 9 A CA 1.027 52.386 52.037 -1.130 0.000 0.644 9 A CB -0.274 18.514 19.000 -0.353 0.000 0.805 9 A HN 0.469 nan 8.150 nan 0.000 0.449 10 V N 0.815 120.566 119.914 -0.271 0.000 2.439 10 V HA -0.265 3.853 4.120 -0.002 0.000 0.253 10 V C 1.591 177.643 176.094 -0.071 0.000 1.074 10 V CA 2.403 64.634 62.300 -0.116 0.000 1.076 10 V CB -0.556 31.228 31.823 -0.065 0.000 0.664 10 V HN 0.568 nan 8.190 nan 0.000 0.461 11 D N -2.193 118.157 120.400 -0.082 0.000 2.339 11 D HA 0.026 4.665 4.640 -0.002 0.000 0.217 11 D C 0.313 176.720 176.300 0.178 0.000 1.050 11 D CA 0.047 54.080 54.000 0.055 0.000 0.856 11 D CB 0.002 40.870 40.800 0.113 0.000 0.922 11 D HN 0.379 nan 8.370 nan 0.000 0.518 12 Y N 0.920 121.281 120.300 0.101 0.000 2.480 12 Y HA 0.150 4.698 4.550 -0.002 0.000 0.338 12 Y C 0.877 176.807 175.900 0.050 0.000 1.220 12 Y CA -0.904 57.242 58.100 0.077 0.000 1.430 12 Y CB 0.389 38.909 38.460 0.100 0.000 1.311 12 Y HN -0.354 nan 8.280 nan 0.000 0.575 13 V N 4.659 124.689 119.914 0.193 0.000 2.370 13 V HA 0.347 4.466 4.120 -0.002 0.000 0.283 13 V C 0.167 176.307 176.094 0.076 0.000 1.023 13 V CA -1.233 61.129 62.300 0.103 0.000 0.857 13 V CB 1.237 33.096 31.823 0.060 0.000 0.985 13 V HN 0.641 nan 8.190 nan 0.000 0.443 14 R N 5.363 125.903 120.500 0.066 0.000 2.298 14 R HA 0.520 4.859 4.340 -0.002 0.000 0.310 14 R C -0.658 175.651 176.300 0.015 0.000 1.068 14 R CA -0.158 55.964 56.100 0.036 0.000 0.957 14 R CB 0.490 30.807 30.300 0.029 0.000 1.003 14 R HN 0.693 nan 8.270 nan 0.000 0.454 15 M N 6.992 126.597 119.600 0.008 0.000 2.046 15 M HA 0.325 4.803 4.480 -0.002 0.000 0.309 15 M C -2.234 174.079 176.300 0.021 0.000 0.935 15 M CA -2.127 53.185 55.300 0.020 0.000 0.915 15 M CB 2.232 34.852 32.600 0.032 0.000 1.474 15 M HN 0.372 nan 8.290 nan 0.000 0.415 16 P HA -0.085 nan 4.420 nan 0.000 0.265 16 P C -0.872 176.502 177.300 0.123 0.000 1.187 16 P CA 0.209 63.293 63.100 -0.026 0.000 0.766 16 P CB 0.381 32.073 31.700 -0.013 0.000 0.820 17 W N 2.808 124.102 121.300 -0.010 0.000 2.150 17 W HA 0.111 4.769 4.660 -0.002 0.000 0.341 17 W C 1.606 178.119 176.519 -0.010 0.000 1.276 17 W CA -0.551 56.786 57.345 -0.014 0.000 1.238 17 W CB -0.437 29.017 29.460 -0.010 0.000 1.128 17 W HN 0.436 nan 8.180 nan 0.000 0.581 18 K N 1.407 121.929 120.400 0.204 0.000 2.077 18 K HA -0.269 4.050 4.320 -0.002 0.000 0.213 18 K C 1.484 178.151 176.600 0.110 0.000 1.051 18 K CA 2.224 58.572 56.287 0.102 0.000 0.929 18 K CB -0.463 32.058 32.500 0.036 0.000 0.715 18 K HN 0.593 nan 8.250 nan 0.000 0.451 19 N N -1.268 117.519 118.700 0.146 0.000 2.449 19 N HA -0.013 4.726 4.740 -0.002 0.000 0.191 19 N C 0.847 176.449 175.510 0.153 0.000 1.161 19 N CA 0.633 53.762 53.050 0.132 0.000 0.863 19 N CB 0.474 39.033 38.487 0.120 0.000 0.980 19 N HN 0.237 nan 8.380 nan 0.000 0.458 20 G N 0.093 108.992 108.800 0.166 0.000 2.184 20 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.264 20 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.264 20 G C 0.716 175.667 174.900 0.084 0.000 0.975 20 G CA 0.136 45.296 45.100 0.100 0.000 0.642 20 G HN 0.587 nan 8.290 nan 0.000 0.536 21 G N -0.133 108.782 108.800 0.191 0.000 3.383 21 G HA2 0.643 4.601 3.960 -0.002 0.000 0.251 21 G HA3 0.643 4.601 3.960 -0.002 0.000 0.251 21 G C 0.829 175.660 174.900 -0.114 0.000 1.203 21 G CA 1.343 46.534 45.100 0.151 0.000 0.852 21 G HN 1.834 nan 8.290 nan 0.000 0.531 22 G N -0.963 107.560 108.800 -0.461 0.000 2.352 22 G HA2 0.526 4.485 3.960 -0.002 0.000 0.283 22 G HA3 0.526 4.485 3.960 -0.002 0.000 0.283 22 G C -0.743 173.290 174.900 -1.446 0.000 1.308 22 G CA 0.245 44.641 45.100 -1.175 0.000 0.892 22 G HN 1.293 nan 8.290 nan 0.000 0.504 23 S N -2.093 112.683 115.700 -1.541 0.000 2.615 23 S HA 0.866 5.335 4.470 -0.002 0.000 0.269 23 S C -1.026 173.369 174.600 -0.343 0.000 1.161 23 S CA -0.036 57.685 58.200 -0.798 0.000 0.817 23 S CB 1.909 64.903 63.200 -0.344 0.000 1.131 23 S HN 1.362 nan 8.310 nan 0.000 0.467 24 T N 1.294 115.845 114.554 -0.005 0.000 2.886 24 T HA 0.548 4.896 4.350 -0.002 0.000 0.292 24 T C -1.445 173.264 174.700 0.016 0.000 1.012 24 T CA -0.606 61.551 62.100 0.096 0.000 0.982 24 T CB 1.621 70.611 68.868 0.203 0.000 1.018 24 T HN 0.664 nan 8.240 nan 0.000 0.451 25 E N 2.375 122.567 120.200 -0.013 0.000 2.129 25 E HA 0.245 4.594 4.350 -0.002 0.000 0.268 25 E C -0.481 176.003 176.600 -0.194 0.000 0.900 25 E CA -0.811 55.561 56.400 -0.047 0.000 0.755 25 E CB 1.133 30.865 29.700 0.053 0.000 1.117 25 E HN 0.424 nan 8.360 nan 0.000 0.410 26 E N 3.122 123.192 120.200 -0.216 0.000 2.313 26 E HA 0.128 4.477 4.350 -0.002 0.000 0.276 26 E C 0.690 177.000 176.600 -0.484 0.000 1.031 26 E CA 0.060 56.275 56.400 -0.309 0.000 0.857 26 E CB 1.468 31.011 29.700 -0.262 0.000 1.040 26 E HN 0.552 nan 8.360 nan 0.000 0.408 27 I N 0.675 120.929 120.570 -0.527 0.000 2.681 27 I HA -0.018 4.151 4.170 -0.002 0.000 0.247 27 I C 1.255 176.981 176.117 -0.652 0.000 1.091 27 I CA 0.648 61.573 61.300 -0.625 0.000 1.442 27 I CB 0.452 38.236 38.000 -0.359 0.000 1.219 27 I HN 0.407 nan 8.210 nan 0.000 0.451 28 T N 0.053 114.314 114.554 -0.489 0.000 2.718 28 T HA 0.572 4.920 4.350 -0.002 0.000 0.306 28 T C -1.731 172.756 174.700 -0.355 0.000 1.485 28 T CA -0.768 61.015 62.100 -0.529 0.000 0.997 28 T CB 1.595 70.140 68.868 -0.538 0.000 1.504 28 T HN 0.443 nan 8.240 nan 0.000 0.497 29 R N 0.770 120.916 120.500 -0.589 0.000 2.741 29 R HA 0.501 4.839 4.340 -0.002 0.000 0.274 29 R C -1.347 174.119 176.300 -1.390 0.000 1.029 29 R CA -1.046 54.375 56.100 -1.132 0.000 0.880 29 R CB 0.229 30.112 30.300 -0.695 0.000 1.264 29 R HN 0.708 nan 8.270 nan 0.000 0.465 30 D N 0.182 119.569 120.400 -1.687 0.000 2.371 30 D HA 0.134 4.772 4.640 -0.002 0.000 0.242 30 D C 0.124 176.185 176.300 -0.398 0.000 1.218 30 D CA -0.058 53.365 54.000 -0.961 0.000 0.945 30 D CB 1.476 41.783 40.800 -0.822 0.000 1.137 30 D HN 0.629 nan 8.370 nan 0.000 0.464 31 A N 0.766 123.496 122.820 -0.150 0.000 2.387 31 A HA 0.376 4.694 4.320 -0.002 0.000 0.234 31 A C 1.109 178.684 177.584 -0.015 0.000 1.253 31 A CA 0.153 52.157 52.037 -0.055 0.000 0.894 31 A CB -0.344 18.670 19.000 0.022 0.000 0.963 31 A HN 0.668 nan 8.150 nan 0.000 0.508 32 G N -0.753 108.046 108.800 -0.002 0.000 2.684 32 G HA2 0.293 4.252 3.960 -0.002 0.000 0.255 32 G HA3 0.293 4.252 3.960 -0.002 0.000 0.255 32 G C 1.093 176.001 174.900 0.014 0.000 1.219 32 G CA 0.580 45.700 45.100 0.034 0.000 0.901 32 G HN 0.508 nan 8.290 nan 0.000 0.548 33 T N -3.358 111.212 114.554 0.025 0.000 3.067 33 T HA 0.273 4.622 4.350 -0.002 0.000 0.257 33 T C 1.837 176.553 174.700 0.026 0.000 1.105 33 T CA 1.074 63.184 62.100 0.017 0.000 1.104 33 T CB -0.071 68.807 68.868 0.017 0.000 0.925 33 T HN 2.127 nan 8.240 nan 0.000 0.498 34 G N 0.605 109.436 108.800 0.051 0.000 2.221 34 G HA2 0.042 4.001 3.960 -0.002 0.000 0.265 34 G HA3 0.042 4.001 3.960 -0.002 0.000 0.265 34 G C 0.058 174.998 174.900 0.067 0.000 1.041 34 G CA 0.177 45.327 45.100 0.082 0.000 0.807 34 G HN 1.490 nan 8.290 nan 0.000 0.502 35 L N -1.973 119.278 121.223 0.048 0.000 2.356 35 L HA 1.021 5.360 4.340 -0.002 0.000 0.264 35 L C 0.168 177.057 176.870 0.031 0.000 1.029 35 L CA 0.601 55.462 54.840 0.037 0.000 0.897 35 L CB 0.282 42.355 42.059 0.024 0.000 1.256 35 L HN 1.434 nan 8.230 nan 0.000 0.444 36 E N 1.235 121.455 120.200 0.034 0.000 2.277 36 E HA 0.945 5.293 4.350 -0.002 0.000 0.266 36 E C 0.495 177.137 176.600 0.070 0.000 0.901 36 E CA -0.319 56.113 56.400 0.054 0.000 0.782 36 E CB 1.836 31.562 29.700 0.044 0.000 1.228 36 E HN 2.663 nan 8.360 nan 0.000 0.424 37 G N 0.159 109.038 108.800 0.131 0.000 2.788 37 G HA2 0.395 4.353 3.960 -0.002 0.000 0.686 37 G HA3 0.395 4.353 3.960 -0.002 0.000 0.686 37 G C -0.294 174.720 174.900 0.191 0.000 1.147 37 G CA -0.279 44.923 45.100 0.169 0.000 0.755 37 G HN 1.831 nan 8.290 nan 0.000 0.634 38 F N 0.547 120.629 119.950 0.221 0.000 2.518 38 F HA 0.893 5.418 4.527 -0.002 0.000 0.338 38 F C 1.182 177.097 175.800 0.192 0.000 1.065 38 F CA -0.410 57.644 58.000 0.090 0.000 1.012 38 F CB 1.010 39.969 39.000 -0.067 0.000 1.297 38 F HN 0.728 nan 8.300 nan 0.000 0.489 39 G N -0.616 108.332 108.800 0.246 0.000 2.570 39 G HA2 0.181 4.140 3.960 -0.002 0.000 0.209 39 G HA3 0.181 4.140 3.960 -0.002 0.000 0.209 39 G C -0.545 174.457 174.900 0.171 0.000 1.168 39 G CA 0.306 45.551 45.100 0.242 0.000 0.831 39 G HN 0.872 nan 8.290 nan 0.000 0.564 40 W N -0.857 120.478 121.300 0.058 0.000 3.275 40 W HA 0.767 5.425 4.660 -0.003 0.000 0.306 40 W C -1.585 174.918 176.519 -0.027 0.000 1.259 40 W CA -1.262 56.086 57.345 0.005 0.000 1.194 40 W CB 0.693 29.973 29.460 -0.300 0.000 1.375 40 W HN -0.115 nan 8.180 nan 0.000 0.564 41 R N 1.857 122.497 120.500 0.235 0.000 2.626 41 R HA 0.639 4.978 4.340 -0.002 0.000 0.274 41 R C -1.847 174.444 176.300 -0.014 0.000 1.031 41 R CA -1.132 54.913 56.100 -0.091 0.000 0.898 41 R CB 2.939 32.974 30.300 -0.442 0.000 1.222 41 R HN 0.388 nan 8.270 nan 0.000 0.455 42 L N 1.660 122.849 121.223 -0.057 0.000 2.362 42 L HA 0.646 4.984 4.340 -0.002 0.000 0.275 42 L C -0.806 175.886 176.870 -0.297 0.000 0.998 42 L CA 0.111 54.830 54.840 -0.202 0.000 0.820 42 L CB 1.944 43.974 42.059 -0.048 0.000 1.270 42 L HN 0.900 nan 8.230 nan 0.000 0.415 43 S N 3.642 119.111 115.700 -0.385 0.000 2.643 43 S HA 0.727 5.195 4.470 -0.002 0.000 0.270 43 S C -0.985 173.470 174.600 -0.241 0.000 1.166 43 S CA -0.889 57.130 58.200 -0.303 0.000 0.815 43 S CB 1.053 64.099 63.200 -0.257 0.000 1.139 43 S HN 0.391 nan 8.310 nan 0.000 0.472 44 I N 1.154 121.649 120.570 -0.125 0.000 2.406 44 I HA 0.665 4.834 4.170 -0.002 0.000 0.290 44 I C -0.046 176.078 176.117 0.011 0.000 0.999 44 I CA -0.895 60.397 61.300 -0.013 0.000 1.124 44 I CB 1.799 39.848 38.000 0.081 0.000 1.289 44 I HN 0.919 nan 8.210 nan 0.000 0.441 45 A N 4.449 127.295 122.820 0.044 0.000 2.304 45 A HA 0.580 4.898 4.320 -0.002 0.000 0.323 45 A C -1.031 176.573 177.584 0.033 0.000 1.195 45 A CA -0.563 51.535 52.037 0.101 0.000 0.826 45 A CB 0.507 19.629 19.000 0.203 0.000 1.184 45 A HN 0.643 nan 8.150 nan 0.000 0.496 46 D N 1.894 122.228 120.400 -0.110 0.000 2.317 46 D HA 0.460 5.099 4.640 -0.002 0.000 0.234 46 D C -0.420 175.683 176.300 -0.328 0.000 1.112 46 D CA 0.406 54.307 54.000 -0.165 0.000 0.840 46 D CB 0.948 41.632 40.800 -0.194 0.000 1.078 46 D HN 0.414 nan 8.370 nan 0.000 0.486 47 I N 1.937 122.436 120.570 -0.118 0.000 2.328 47 I HA 0.323 4.491 4.170 -0.002 0.000 0.287 47 I C 1.335 177.425 176.117 -0.046 0.000 1.012 47 I CA -0.380 60.888 61.300 -0.053 0.000 1.195 47 I CB 1.857 39.988 38.000 0.219 0.000 1.350 47 I HN 0.514 nan 8.210 nan 0.000 0.464 48 G N 5.390 114.130 108.800 -0.100 0.000 2.850 48 G HA2 0.125 4.084 3.960 -0.002 0.000 0.211 48 G HA3 0.125 4.084 3.960 -0.002 0.000 0.211 48 G C 0.249 175.153 174.900 0.006 0.000 1.124 48 G CA 0.081 45.146 45.100 -0.058 0.000 0.769 48 G HN 0.687 nan 8.290 nan 0.000 0.535 49 E N -0.088 120.144 120.200 0.054 0.000 2.413 49 E HA 0.530 4.879 4.350 -0.002 0.000 0.277 49 E C -1.130 175.543 176.600 0.122 0.000 0.958 49 E CA -0.742 55.704 56.400 0.077 0.000 0.779 49 E CB 1.082 30.822 29.700 0.067 0.000 1.278 49 E HN -0.086 nan 8.360 nan 0.000 0.456 50 S N 0.181 115.934 115.700 0.088 0.000 2.573 50 S HA 0.625 5.093 4.470 -0.002 0.000 0.277 50 S C 0.302 174.963 174.600 0.101 0.000 1.346 50 S CA 0.534 58.785 58.200 0.084 0.000 1.034 50 S CB 0.892 64.114 63.200 0.037 0.000 0.879 50 S HN 0.883 nan 8.310 nan 0.000 0.528 51 G N 0.218 109.075 108.800 0.094 0.000 2.343 51 G HA2 0.450 4.408 3.960 -0.002 0.000 0.289 51 G HA3 0.450 4.408 3.960 -0.002 0.000 0.289 51 G C -0.490 174.458 174.900 0.080 0.000 1.295 51 G CA -0.501 44.652 45.100 0.088 0.000 0.869 51 G HN 0.927 nan 8.290 nan 0.000 0.522 52 G N -1.019 107.831 108.800 0.082 0.000 2.503 52 G HA2 0.561 4.520 3.960 -0.002 0.000 0.257 52 G HA3 0.561 4.520 3.960 -0.002 0.000 0.257 52 G C -0.635 174.412 174.900 0.245 0.000 1.214 52 G CA -0.269 44.871 45.100 0.065 0.000 0.839 52 G HN 0.386 nan 8.290 nan 0.000 0.559 53 F N 0.204 120.139 119.950 -0.025 0.000 2.377 53 F HA 0.424 4.950 4.527 -0.002 0.000 0.328 53 F C 1.189 176.933 175.800 -0.093 0.000 1.094 53 F CA -1.380 56.585 58.000 -0.058 0.000 1.093 53 F CB 1.472 40.507 39.000 0.059 0.000 1.214 53 F HN 0.256 nan 8.300 nan 0.000 0.518 54 S N 0.808 116.489 115.700 -0.032 0.000 2.573 54 S HA 0.171 4.640 4.470 -0.002 0.000 0.277 54 S C 0.134 174.647 174.600 -0.146 0.000 1.346 54 S CA -0.411 57.664 58.200 -0.208 0.000 1.034 54 S CB 0.436 63.336 63.200 -0.499 0.000 0.879 54 S HN 0.528 nan 8.310 nan 0.000 0.528 55 S N 0.751 116.312 115.700 -0.231 0.000 2.654 55 S HA 0.602 5.071 4.470 -0.002 0.000 0.283 55 S C -0.795 173.568 174.600 -0.396 0.000 1.180 55 S CA -0.463 57.670 58.200 -0.112 0.000 1.021 55 S CB 0.255 63.446 63.200 -0.015 0.000 1.018 55 S HN 0.542 nan 8.310 nan 0.000 0.532 56 F N 1.251 121.245 119.950 0.072 0.000 2.769 56 F HA 0.406 4.931 4.527 -0.002 0.000 0.358 56 F C 0.472 176.389 175.800 0.195 0.000 1.285 56 F CA -0.790 57.276 58.000 0.110 0.000 1.199 56 F CB 0.318 39.337 39.000 0.031 0.000 1.558 56 F HN 0.631 nan 8.300 nan 0.000 0.583 57 A N 0.810 123.769 122.820 0.231 0.000 2.546 57 A HA 0.437 4.756 4.320 -0.002 0.000 0.243 57 A C 1.423 179.046 177.584 0.065 0.000 1.063 57 A CA 1.117 53.229 52.037 0.125 0.000 0.757 57 A CB -0.344 18.685 19.000 0.048 0.000 0.991 57 A HN 1.546 nan 8.150 nan 0.000 0.503 58 G N 0.841 109.604 108.800 -0.061 0.000 2.241 58 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 58 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 58 G C 0.062 174.693 174.900 -0.448 0.000 0.998 58 G CA 0.566 45.500 45.100 -0.276 0.000 0.621 58 G HN 0.818 nan 8.290 nan 0.000 0.519 59 Y N 0.402 120.599 120.300 -0.172 0.000 2.403 59 Y HA 0.690 5.239 4.550 -0.002 0.000 0.323 59 Y C 0.584 176.262 175.900 -0.370 0.000 1.226 59 Y CA -0.584 57.335 58.100 -0.301 0.000 1.235 59 Y CB 1.334 39.632 38.460 -0.271 0.000 1.248 59 Y HN 0.195 nan 8.280 nan 0.000 0.489 60 Q N 2.145 121.668 119.800 -0.461 0.000 2.256 60 Q HA 0.482 4.821 4.340 -0.002 0.000 0.257 60 Q C -1.311 174.371 176.000 -0.530 0.000 0.936 60 Q CA -0.587 54.876 55.803 -0.567 0.000 0.903 60 Q CB 0.969 29.187 28.738 -0.868 0.000 1.263 60 Q HN 0.620 nan 8.270 nan 0.000 0.440 61 R N 1.826 121.999 120.500 -0.545 0.000 2.711 61 R HA 0.765 5.103 4.340 -0.002 0.000 0.284 61 R C -1.223 174.809 176.300 -0.447 0.000 0.968 61 R CA -1.041 54.702 56.100 -0.595 0.000 0.924 61 R CB 1.994 31.659 30.300 -1.058 0.000 1.162 61 R HN 0.426 nan 8.270 nan 0.000 0.465 62 V N 4.332 124.107 119.914 -0.233 0.000 2.569 62 V HA 0.462 4.581 4.120 -0.002 0.000 0.301 62 V C -0.193 175.917 176.094 0.027 0.000 1.044 62 V CA -0.773 61.489 62.300 -0.064 0.000 0.874 62 V CB 1.743 33.576 31.823 0.017 0.000 1.002 62 V HN 0.686 nan 8.190 nan 0.000 0.424 63 I N 1.417 122.123 120.570 0.225 0.000 2.740 63 I HA 0.955 5.123 4.170 -0.002 0.000 0.303 63 I C -0.597 175.742 176.117 0.369 0.000 1.044 63 I CA -0.356 61.112 61.300 0.280 0.000 1.064 63 I CB 2.887 41.131 38.000 0.406 0.000 1.249 63 I HN 0.511 nan 8.210 nan 0.000 0.433 64 T N 3.752 118.524 114.554 0.364 0.000 2.991 64 T HA 0.330 4.678 4.350 -0.002 0.000 0.303 64 T C -0.468 174.378 174.700 0.243 0.000 1.015 64 T CA -0.425 61.877 62.100 0.337 0.000 1.007 64 T CB 1.804 70.982 68.868 0.516 0.000 1.034 64 T HN 0.467 nan 8.240 nan 0.000 0.446 65 V N 4.896 124.894 119.914 0.140 0.000 2.540 65 V HA 0.132 4.251 4.120 -0.002 0.000 0.297 65 V C 1.440 177.575 176.094 0.069 0.000 1.024 65 V CA 0.436 62.801 62.300 0.108 0.000 1.105 65 V CB -0.055 31.808 31.823 0.067 0.000 0.938 65 V HN 0.911 nan 8.190 nan 0.000 0.482 66 I N 1.418 122.067 120.570 0.132 0.000 4.288 66 I HA 0.448 4.617 4.170 -0.002 0.000 0.331 66 I C 0.517 176.742 176.117 0.180 0.000 1.322 66 I CA 0.180 61.575 61.300 0.158 0.000 1.149 66 I CB 0.517 38.687 38.000 0.283 0.000 1.112 66 I HN 0.607 nan 8.210 nan 0.000 0.403 67 Q N 1.412 121.299 119.800 0.145 0.000 2.340 67 Q HA 0.573 4.912 4.340 -0.002 0.000 0.276 67 Q C -0.474 175.577 176.000 0.085 0.000 1.048 67 Q CA -0.042 55.838 55.803 0.128 0.000 0.832 67 Q CB 2.489 31.325 28.738 0.162 0.000 1.373 67 Q HN 0.506 nan 8.270 nan 0.000 0.409 68 G N 0.687 109.523 108.800 0.060 0.000 2.707 68 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.686 68 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.686 68 G C 0.010 174.930 174.900 0.033 0.000 1.315 68 G CA -0.197 44.929 45.100 0.043 0.000 0.832 68 G HN 0.933 nan 8.290 nan 0.000 0.573 69 A N -0.319 122.515 122.820 0.023 0.000 2.218 69 A HA 0.732 5.050 4.320 -0.002 0.000 0.209 69 A C 1.922 179.511 177.584 0.010 0.000 1.168 69 A CA 1.955 54.000 52.037 0.013 0.000 0.804 69 A CB -0.457 18.548 19.000 0.008 0.000 0.834 69 A HN 2.919 nan 8.150 nan 0.000 0.482 70 G N -1.746 107.065 108.800 0.018 0.000 2.355 70 G HA2 0.479 4.437 3.960 -0.002 0.000 0.619 70 G HA3 0.479 4.437 3.960 -0.002 0.000 0.619 70 G C -0.898 174.011 174.900 0.015 0.000 1.337 70 G CA -0.257 44.852 45.100 0.014 0.000 0.993 70 G HN 1.319 nan 8.290 nan 0.000 0.599 71 M N -2.007 117.597 119.600 0.006 0.000 2.924 71 M HA 0.873 5.352 4.480 -0.002 0.000 0.271 71 M C -0.976 175.294 176.300 -0.049 0.000 1.280 71 M CA -1.194 54.103 55.300 -0.005 0.000 0.813 71 M CB 1.316 33.936 32.600 0.033 0.000 1.658 71 M HN 0.961 nan 8.290 nan 0.000 0.467 72 V N 2.007 121.879 119.914 -0.071 0.000 2.448 72 V HA 0.609 4.728 4.120 -0.002 0.000 0.295 72 V C -0.728 175.261 176.094 -0.174 0.000 1.025 72 V CA -0.606 61.622 62.300 -0.120 0.000 0.859 72 V CB 1.496 33.261 31.823 -0.096 0.000 0.988 72 V HN 0.738 nan 8.190 nan 0.000 0.431 73 L N 3.975 125.047 121.223 -0.251 0.000 2.322 73 L HA 0.592 4.931 4.340 -0.002 0.000 0.279 73 L C 0.115 176.817 176.870 -0.280 0.000 1.036 73 L CA -0.251 54.393 54.840 -0.327 0.000 0.807 73 L CB 2.066 43.858 42.059 -0.444 0.000 1.226 73 L HN 0.568 nan 8.230 nan 0.000 0.433 74 T N 2.389 116.789 114.554 -0.256 0.000 2.770 74 T HA 0.442 4.790 4.350 -0.002 0.000 0.283 74 T C -0.272 174.319 174.700 -0.182 0.000 0.988 74 T CA -0.388 61.601 62.100 -0.185 0.000 0.957 74 T CB 1.627 70.413 68.868 -0.137 0.000 0.930 74 T HN 0.179 nan 8.240 nan 0.000 0.443 75 V N 3.885 123.724 119.914 -0.125 0.000 2.357 75 V HA 0.286 4.405 4.120 -0.002 0.000 0.284 75 V C -0.034 176.049 176.094 -0.018 0.000 1.018 75 V CA -0.854 61.404 62.300 -0.070 0.000 0.841 75 V CB 1.126 32.953 31.823 0.007 0.000 0.991 75 V HN 0.973 nan 8.190 nan 0.000 0.437 76 D N 4.202 124.596 120.400 -0.011 0.000 2.708 76 D HA -0.202 4.437 4.640 -0.002 0.000 0.236 76 D C 1.444 177.739 176.300 -0.007 0.000 1.146 76 D CA 1.476 55.479 54.000 0.004 0.000 0.662 76 D CB -1.036 39.780 40.800 0.027 0.000 1.059 76 D HN 1.368 nan 8.370 nan 0.000 0.428 77 G N -0.211 108.574 108.800 -0.025 0.000 2.200 77 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.267 77 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.267 77 G C 0.423 175.310 174.900 -0.022 0.000 0.993 77 G CA 1.219 46.303 45.100 -0.027 0.000 0.701 77 G HN 0.578 nan 8.290 nan 0.000 0.524 78 E N 0.645 120.835 120.200 -0.017 0.000 2.435 78 E HA 0.336 4.684 4.350 -0.002 0.000 0.256 78 E C 1.036 177.618 176.600 -0.030 0.000 1.245 78 E CA 0.216 56.609 56.400 -0.012 0.000 0.989 78 E CB 0.277 29.980 29.700 0.005 0.000 0.983 78 E HN 0.751 nan 8.360 nan 0.000 0.480 79 E N 0.912 121.096 120.200 -0.027 0.000 2.415 79 E HA -0.057 4.291 4.350 -0.002 0.000 0.262 79 E C -0.619 175.942 176.600 -0.065 0.000 1.038 79 E CA -0.235 56.141 56.400 -0.039 0.000 0.921 79 E CB 0.400 30.082 29.700 -0.030 0.000 0.950 79 E HN 0.248 nan 8.360 nan 0.000 0.438 80 Q N 1.256 121.011 119.800 -0.075 0.000 2.333 80 Q HA -0.061 4.278 4.340 -0.002 0.000 0.299 80 Q C -0.191 175.733 176.000 -0.127 0.000 1.067 80 Q CA 0.769 56.509 55.803 -0.105 0.000 0.943 80 Q CB 0.492 29.177 28.738 -0.089 0.000 1.233 80 Q HN 0.429 nan 8.270 nan 0.000 0.401 81 R N 0.862 121.247 120.500 -0.192 0.000 2.480 81 R HA 0.457 4.796 4.340 -0.002 0.000 0.306 81 R C -0.745 175.409 176.300 -0.243 0.000 0.958 81 R CA -0.422 55.531 56.100 -0.244 0.000 0.861 81 R CB 1.235 31.295 30.300 -0.401 0.000 1.171 81 R HN 0.728 nan 8.270 nan 0.000 0.445 82 G N 3.984 112.681 108.800 -0.172 0.000 2.353 82 G HA2 0.414 4.373 3.960 -0.002 0.000 0.284 82 G HA3 0.414 4.373 3.960 -0.002 0.000 0.284 82 G C -1.012 173.807 174.900 -0.134 0.000 1.172 82 G CA -0.488 44.535 45.100 -0.129 0.000 0.854 82 G HN 0.353 nan 8.290 nan 0.000 0.485 83 L N 2.654 123.813 121.223 -0.107 0.000 2.294 83 L HA 0.410 4.748 4.340 -0.002 0.000 0.283 83 L C 0.335 177.192 176.870 -0.023 0.000 1.015 83 L CA -0.151 54.653 54.840 -0.059 0.000 0.831 83 L CB 1.371 43.413 42.059 -0.030 0.000 1.217 83 L HN 0.353 nan 8.230 nan 0.000 0.420 84 L N 4.513 125.723 121.223 -0.021 0.000 2.416 84 L HA 0.527 4.866 4.340 -0.002 0.000 0.262 84 L C -1.942 174.910 176.870 -0.030 0.000 1.093 84 L CA -1.938 52.889 54.840 -0.021 0.000 0.801 84 L CB 1.031 43.076 42.059 -0.024 0.000 1.191 84 L HN 0.342 nan 8.230 nan 0.000 0.459 85 P HA 0.064 nan 4.420 nan 0.000 0.265 85 P C -0.009 177.201 177.300 -0.150 0.000 1.193 85 P CA 0.164 63.225 63.100 -0.065 0.000 0.765 85 P CB 0.303 31.979 31.700 -0.041 0.000 0.823 86 L N -0.399 120.655 121.223 -0.281 0.000 4.496 86 L HA -0.241 4.097 4.340 -0.002 0.000 0.419 86 L C -0.104 176.477 176.870 -0.482 0.000 1.139 86 L CA 0.566 55.036 54.840 -0.616 0.000 0.975 86 L CB -1.506 40.200 42.059 -0.588 0.000 2.099 86 L HN 0.507 nan 8.230 nan 0.000 0.818 87 Q N 1.355 121.034 119.800 -0.201 0.000 2.398 87 Q HA 0.414 4.753 4.340 -0.002 0.000 0.251 87 Q C -1.987 174.063 176.000 0.082 0.000 0.999 87 Q CA -1.719 54.055 55.803 -0.049 0.000 0.874 87 Q CB 1.065 29.807 28.738 0.006 0.000 1.215 87 Q HN 0.128 nan 8.270 nan 0.000 0.470 88 P HA 0.173 nan 4.420 nan 0.000 0.271 88 P C -0.849 176.672 177.300 0.369 0.000 1.218 88 P CA -0.237 63.069 63.100 0.344 0.000 0.780 88 P CB 0.549 32.527 31.700 0.463 0.000 0.901 89 F N 2.162 122.249 119.950 0.228 0.000 2.562 89 F HA 0.591 5.117 4.527 -0.002 0.000 0.319 89 F C -1.166 174.820 175.800 0.310 0.000 1.154 89 F CA -1.042 57.096 58.000 0.231 0.000 0.931 89 F CB 1.488 40.612 39.000 0.207 0.000 1.198 89 F HN 0.435 nan 8.300 nan 0.000 0.444 90 A N 6.810 129.311 122.820 -0.532 0.000 2.301 90 A HA 0.799 5.118 4.320 -0.002 0.000 0.312 90 A C -1.378 175.856 177.584 -0.583 0.000 1.182 90 A CA -0.319 51.469 52.037 -0.414 0.000 0.826 90 A CB 0.100 18.986 19.000 -0.191 0.000 1.134 90 A HN 0.906 nan 8.150 nan 0.000 0.501 91 F N -0.442 119.226 119.950 -0.470 0.000 2.686 91 F HA 0.729 5.255 4.527 -0.002 0.000 0.311 91 F C -0.353 175.381 175.800 -0.110 0.000 1.128 91 F CA -1.325 56.509 58.000 -0.276 0.000 0.946 91 F CB 1.258 40.171 39.000 -0.146 0.000 1.336 91 F HN 0.496 nan 8.300 nan 0.000 0.457 92 R N 0.434 120.980 120.500 0.077 0.000 2.490 92 R HA 0.366 4.705 4.340 -0.002 0.000 0.280 92 R C 1.216 177.556 176.300 0.067 0.000 1.077 92 R CA 0.259 56.354 56.100 -0.008 0.000 1.065 92 R CB 1.069 31.387 30.300 0.031 0.000 1.003 92 R HN 1.043 nan 8.270 nan 0.000 0.470 93 G N 1.420 110.225 108.800 0.008 0.000 2.470 93 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 93 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 93 G C 0.668 175.689 174.900 0.202 0.000 1.121 93 G CA 0.377 45.576 45.100 0.166 0.000 0.766 93 G HN 0.555 nan 8.290 nan 0.000 0.553 94 D N 0.418 120.893 120.400 0.125 0.000 2.218 94 D HA 0.016 4.655 4.640 -0.002 0.000 0.204 94 D C 1.523 177.889 176.300 0.110 0.000 0.976 94 D CA 0.340 54.395 54.000 0.091 0.000 0.853 94 D CB -0.008 40.822 40.800 0.050 0.000 0.939 94 D HN 0.144 nan 8.370 nan 0.000 0.481 95 S N 0.172 115.972 115.700 0.165 0.000 2.585 95 S HA 0.052 4.520 4.470 -0.002 0.000 0.273 95 S C 0.180 174.866 174.600 0.144 0.000 1.339 95 S CA -0.463 57.833 58.200 0.159 0.000 1.028 95 S CB 1.304 64.637 63.200 0.221 0.000 0.906 95 S HN 0.171 nan 8.310 nan 0.000 0.528 96 Q N 2.279 122.126 119.800 0.080 0.000 2.296 96 Q HA 0.484 4.822 4.340 -0.002 0.000 0.257 96 Q C -1.597 174.407 176.000 0.007 0.000 0.942 96 Q CA -0.349 55.482 55.803 0.047 0.000 0.939 96 Q CB 0.649 29.398 28.738 0.017 0.000 1.198 96 Q HN 0.437 nan 8.270 nan 0.000 0.429 97 V N 3.290 123.195 119.914 -0.015 0.000 2.709 97 V HA 0.554 4.673 4.120 -0.002 0.000 0.308 97 V C -0.649 175.275 176.094 -0.284 0.000 1.062 97 V CA -0.550 61.648 62.300 -0.171 0.000 0.901 97 V CB 2.068 33.763 31.823 -0.213 0.000 1.003 97 V HN 0.949 nan 8.190 nan 0.000 0.425 98 S N 2.554 118.032 115.700 -0.371 0.000 2.595 98 S HA 0.708 5.176 4.470 -0.002 0.000 0.281 98 S C -0.938 173.376 174.600 -0.478 0.000 1.117 98 S CA -0.757 57.207 58.200 -0.393 0.000 0.873 98 S CB 1.841 64.935 63.200 -0.176 0.000 1.108 98 S HN 0.982 nan 8.310 nan 0.000 0.477 99 C N 2.091 121.146 119.300 -0.409 0.000 2.379 99 C HA 0.789 5.248 4.460 -0.002 0.000 0.323 99 C C -0.202 174.733 174.990 -0.092 0.000 1.262 99 C CA -0.473 58.380 59.018 -0.275 0.000 1.581 99 C CB 0.614 28.247 27.740 -0.178 0.000 2.221 99 C HN 1.084 nan 8.230 nan 0.000 0.497 100 R N 5.993 126.446 120.500 -0.077 0.000 2.310 100 R HA 0.588 4.926 4.340 -0.002 0.000 0.324 100 R C -0.993 175.301 176.300 -0.010 0.000 0.955 100 R CA -0.535 55.545 56.100 -0.034 0.000 0.830 100 R CB 0.636 30.907 30.300 -0.048 0.000 1.154 100 R HN 0.859 nan 8.270 nan 0.000 0.458 101 L N 5.874 127.108 121.223 0.017 0.000 2.416 101 L HA 0.126 4.465 4.340 -0.002 0.000 0.272 101 L C 0.900 177.775 176.870 0.008 0.000 1.161 101 L CA -0.451 54.404 54.840 0.024 0.000 0.845 101 L CB 0.827 42.910 42.059 0.039 0.000 1.119 101 L HN 0.697 nan 8.230 nan 0.000 0.464 102 I N 0.750 121.322 120.570 0.005 0.000 3.136 102 I HA -0.028 4.141 4.170 -0.002 0.000 0.262 102 I C 1.697 177.815 176.117 0.003 0.000 1.132 102 I CA 0.983 62.282 61.300 -0.002 0.000 1.450 102 I CB -0.630 37.366 38.000 -0.008 0.000 1.315 102 I HN 0.686 nan 8.210 nan 0.000 0.460 103 T N -0.624 113.934 114.554 0.006 0.000 3.269 103 T HA 0.607 4.955 4.350 -0.002 0.000 0.269 103 T C 0.758 175.465 174.700 0.011 0.000 0.993 103 T CA 0.083 62.187 62.100 0.007 0.000 0.909 103 T CB -0.080 68.791 68.868 0.006 0.000 1.115 103 T HN 0.602 nan 8.240 nan 0.000 0.543 104 G N 2.205 111.014 108.800 0.014 0.000 2.615 104 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.218 104 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.218 104 G C -2.876 172.038 174.900 0.023 0.000 1.339 104 G CA -0.935 44.175 45.100 0.016 0.000 0.884 104 G HN 0.475 nan 8.290 nan 0.000 0.559 105 P HA 0.537 nan 4.420 nan 0.000 0.269 105 P C -0.108 177.213 177.300 0.034 0.000 1.209 105 P CA -0.117 62.994 63.100 0.020 0.000 0.776 105 P CB 0.514 32.215 31.700 0.002 0.000 0.876 106 I N 2.212 122.810 120.570 0.047 0.000 2.730 106 I HA 0.397 4.565 4.170 -0.002 0.000 0.298 106 I C 0.378 176.538 176.117 0.072 0.000 1.089 106 I CA -0.828 60.514 61.300 0.069 0.000 1.041 106 I CB 2.148 40.206 38.000 0.096 0.000 1.235 106 I HN 0.292 nan 8.210 nan 0.000 0.423 107 R N 2.830 123.384 120.500 0.090 0.000 2.514 107 R HA 0.577 4.915 4.340 -0.002 0.000 0.301 107 R C -1.364 175.016 176.300 0.132 0.000 0.962 107 R CA -0.891 55.269 56.100 0.100 0.000 0.882 107 R CB 1.878 32.244 30.300 0.111 0.000 1.143 107 R HN 0.412 nan 8.270 nan 0.000 0.452 108 D N 1.737 122.220 120.400 0.139 0.000 2.362 108 D HA 0.180 4.818 4.640 -0.002 0.000 0.247 108 D C -1.197 175.207 176.300 0.173 0.000 1.050 108 D CA -0.470 53.635 54.000 0.176 0.000 0.839 108 D CB 1.441 42.347 40.800 0.177 0.000 1.283 108 D HN 0.239 nan 8.370 nan 0.000 0.477 109 F N 2.544 122.522 119.950 0.046 0.000 2.421 109 F HA 0.342 4.867 4.527 -0.002 0.000 0.358 109 F C -0.430 175.338 175.800 -0.054 0.000 1.115 109 F CA -0.496 57.442 58.000 -0.103 0.000 1.160 109 F CB 0.339 39.269 39.000 -0.118 0.000 1.123 109 F HN 0.010 nan 8.300 nan 0.000 0.508 110 N N 6.341 124.652 118.700 -0.647 0.000 2.417 110 N HA 0.351 5.090 4.740 -0.002 0.000 0.274 110 N C -1.575 173.519 175.510 -0.694 0.000 0.987 110 N CA -0.501 52.247 53.050 -0.504 0.000 0.912 110 N CB 1.830 40.125 38.487 -0.320 0.000 1.177 110 N HN 0.629 nan 8.380 nan 0.000 0.490 111 L N 3.216 124.127 121.223 -0.520 0.000 2.307 111 L HA 0.688 5.027 4.340 -0.002 0.000 0.284 111 L C -0.860 175.881 176.870 -0.215 0.000 1.023 111 L CA -0.472 54.159 54.840 -0.349 0.000 0.810 111 L CB 0.860 42.762 42.059 -0.261 0.000 1.231 111 L HN 0.563 nan 8.230 nan 0.000 0.423 112 I N 5.597 126.088 120.570 -0.132 0.000 2.582 112 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 112 I C -1.668 174.550 176.117 0.168 0.000 1.066 112 I CA -0.642 60.593 61.300 -0.109 0.000 1.053 112 I CB 1.616 39.417 38.000 -0.331 0.000 1.241 112 I HN 0.811 nan 8.210 nan 0.000 0.421 113 Y N 3.403 123.734 120.300 0.052 0.000 2.597 113 Y HA 0.594 5.143 4.550 -0.002 0.000 0.340 113 Y C -1.059 174.940 175.900 0.164 0.000 1.097 113 Y CA -1.237 56.946 58.100 0.138 0.000 1.037 113 Y CB 1.166 39.663 38.460 0.062 0.000 1.305 113 Y HN 0.412 nan 8.280 nan 0.000 0.463 114 S N 2.552 118.372 115.700 0.200 0.000 2.439 114 S HA 0.373 4.841 4.470 -0.002 0.000 0.282 114 S C -2.063 172.583 174.600 0.076 0.000 1.170 114 S CA -1.475 56.659 58.200 -0.111 0.000 1.054 114 S CB 0.696 63.794 63.200 -0.170 0.000 0.956 114 S HN 0.592 nan 8.310 nan 0.000 0.490 115 P HA -0.006 nan 4.420 nan 0.000 0.223 115 P C 0.720 177.997 177.300 -0.038 0.000 1.151 115 P CA 0.769 63.893 63.100 0.040 0.000 0.787 115 P CB 0.167 31.822 31.700 -0.074 0.000 0.788 116 E N -0.602 119.540 120.200 -0.097 0.000 2.150 116 E HA -0.090 4.258 4.350 -0.002 0.000 0.193 116 E C 1.947 178.493 176.600 -0.090 0.000 0.985 116 E CA 1.090 57.427 56.400 -0.106 0.000 0.814 116 E CB -0.376 29.245 29.700 -0.131 0.000 0.752 116 E HN 0.255 nan 8.360 nan 0.000 0.466 117 R N -1.445 119.039 120.500 -0.027 0.000 2.254 117 R HA 0.191 4.530 4.340 -0.002 0.000 0.193 117 R C -0.211 175.927 176.300 -0.270 0.000 0.929 117 R CA 0.232 56.289 56.100 -0.071 0.000 1.038 117 R CB 0.578 30.923 30.300 0.076 0.000 1.009 117 R HN 0.119 nan 8.270 nan 0.000 0.512 118 Y N -0.210 120.113 120.300 0.039 0.000 2.442 118 Y HA 0.319 4.867 4.550 -0.002 0.000 0.344 118 Y C 0.066 175.903 175.900 -0.106 0.000 0.976 118 Y CA -1.110 57.008 58.100 0.030 0.000 1.040 118 Y CB 1.323 39.857 38.460 0.123 0.000 1.228 118 Y HN -0.076 nan 8.280 nan 0.000 0.451 119 H N 1.495 120.606 119.070 0.068 0.000 2.551 119 H HA 0.744 5.298 4.556 -0.002 0.000 0.358 119 H C -0.589 174.635 175.328 -0.174 0.000 1.151 119 H CA 0.059 56.089 56.048 -0.031 0.000 1.374 119 H CB 1.523 31.265 29.762 -0.033 0.000 1.473 119 H HN 0.789 nan 8.280 nan 0.000 0.574 120 A N 2.867 125.588 122.820 -0.165 0.000 2.572 120 A HA 0.636 4.955 4.320 -0.002 0.000 0.295 120 A C -0.693 176.745 177.584 -0.243 0.000 1.072 120 A CA -0.709 51.073 52.037 -0.426 0.000 0.691 120 A CB 2.319 20.620 19.000 -1.165 0.000 1.291 120 A HN 0.718 nan 8.150 nan 0.000 0.404 121 R N 0.567 120.922 120.500 -0.242 0.000 2.626 121 R HA 0.752 5.091 4.340 -0.002 0.000 0.274 121 R C -2.337 173.851 176.300 -0.187 0.000 1.031 121 R CA -0.574 55.424 56.100 -0.170 0.000 0.898 121 R CB 1.790 32.002 30.300 -0.148 0.000 1.222 121 R HN 0.888 nan 8.270 nan 0.000 0.455 122 L N 2.586 123.727 121.223 -0.135 0.000 2.455 122 L HA 0.524 4.862 4.340 -0.002 0.000 0.264 122 L C -1.866 174.939 176.870 -0.108 0.000 0.968 122 L CA -0.266 54.490 54.840 -0.139 0.000 0.827 122 L CB 2.134 44.142 42.059 -0.084 0.000 1.317 122 L HN 0.797 nan 8.230 nan 0.000 0.407 123 Q N 3.645 123.341 119.800 -0.174 0.000 2.281 123 Q HA 0.292 4.631 4.340 -0.002 0.000 0.263 123 Q C -2.203 173.712 176.000 -0.143 0.000 0.989 123 Q CA -0.579 55.170 55.803 -0.090 0.000 0.852 123 Q CB 1.426 30.104 28.738 -0.100 0.000 1.337 123 Q HN 0.696 nan 8.270 nan 0.000 0.418 124 W N 3.920 125.239 121.300 0.031 0.000 2.272 124 W HA 0.487 5.145 4.660 -0.002 0.000 0.318 124 W C 0.128 176.658 176.519 0.018 0.000 1.255 124 W CA -0.042 57.326 57.345 0.039 0.000 1.200 124 W CB 1.239 30.738 29.460 0.066 0.000 1.170 124 W HN 0.457 nan 8.180 nan 0.000 0.549 125 V N 0.005 120.061 119.914 0.238 0.000 3.167 125 V HA 0.746 4.864 4.120 -0.002 0.000 0.310 125 V C -1.339 174.838 176.094 0.138 0.000 1.207 125 V CA -0.810 61.572 62.300 0.138 0.000 1.059 125 V CB 2.099 33.955 31.823 0.056 0.000 1.079 125 V HN 0.421 nan 8.190 nan 0.000 0.446 126 D N -1.443 119.013 120.400 0.093 0.000 2.615 126 D HA 0.692 5.330 4.640 -0.002 0.000 0.267 126 D C 0.186 176.518 176.300 0.053 0.000 1.236 126 D CA 1.145 55.189 54.000 0.074 0.000 0.839 126 D CB 1.971 42.815 40.800 0.073 0.000 1.380 126 D HN 1.729 nan 8.370 nan 0.000 0.433 127 G N -0.344 108.479 108.800 0.038 0.000 2.562 127 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.250 127 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.250 127 G C -0.733 174.184 174.900 0.029 0.000 1.269 127 G CA -0.060 45.058 45.100 0.030 0.000 0.919 127 G HN 0.867 nan 8.290 nan 0.000 0.574 128 V N 2.577 122.508 119.914 0.028 0.000 2.407 128 V HA 0.589 4.708 4.120 -0.002 0.000 0.278 128 V C 0.215 176.333 176.094 0.040 0.000 1.037 128 V CA -0.149 62.166 62.300 0.026 0.000 0.900 128 V CB 1.304 33.137 31.823 0.017 0.000 0.983 128 V HN 0.702 nan 8.190 nan 0.000 0.459 129 Q N 4.245 124.075 119.800 0.051 0.000 2.423 129 Q HA 0.662 5.001 4.340 -0.002 0.000 0.278 129 Q C -0.859 175.189 176.000 0.080 0.000 1.097 129 Q CA -0.851 55.005 55.803 0.088 0.000 0.809 129 Q CB 3.439 32.254 28.738 0.128 0.000 1.391 129 Q HN 0.710 nan 8.270 nan 0.000 0.428 130 R N 1.479 122.042 120.500 0.106 0.000 2.522 130 R HA 0.558 4.896 4.340 -0.002 0.000 0.283 130 R C -1.653 174.703 176.300 0.093 0.000 1.074 130 R CA -0.302 55.792 56.100 -0.011 0.000 0.925 130 R CB 1.122 31.384 30.300 -0.064 0.000 1.205 130 R HN 0.598 nan 8.270 nan 0.000 0.436 131 F N 1.487 121.327 119.950 -0.183 0.000 2.613 131 F HA 0.685 5.211 4.527 -0.002 0.000 0.314 131 F C -1.773 173.862 175.800 -0.275 0.000 1.075 131 F CA -1.255 56.690 58.000 -0.092 0.000 0.945 131 F CB 1.311 40.299 39.000 -0.021 0.000 1.310 131 F HN 0.202 nan 8.300 nan 0.000 0.467 132 F N 1.166 121.181 119.950 0.108 0.000 2.482 132 F HA 0.677 5.202 4.527 -0.002 0.000 0.331 132 F C 0.176 176.051 175.800 0.125 0.000 1.115 132 F CA -0.872 57.139 58.000 0.019 0.000 0.955 132 F CB 2.096 41.100 39.000 0.007 0.000 1.136 132 F HN 0.713 nan 8.300 nan 0.000 0.452 133 S N 0.236 116.074 115.700 0.231 0.000 2.536 133 S HA 0.335 4.803 4.470 -0.002 0.000 0.271 133 S C 0.286 174.958 174.600 0.120 0.000 1.134 133 S CA -0.362 57.959 58.200 0.203 0.000 0.897 133 S CB 1.393 64.760 63.200 0.278 0.000 1.094 133 S HN 0.774 nan 8.310 nan 0.000 0.473 134 T N 1.239 115.845 114.554 0.087 0.000 3.107 134 T HA 0.454 4.803 4.350 -0.002 0.000 0.249 134 T C 0.805 175.534 174.700 0.049 0.000 1.096 134 T CA 0.329 62.463 62.100 0.057 0.000 1.012 134 T CB -0.213 68.677 68.868 0.036 0.000 0.977 134 T HN 0.883 nan 8.240 nan 0.000 0.527 135 A N 1.421 124.274 122.820 0.055 0.000 2.531 135 A HA 0.218 4.537 4.320 -0.002 0.000 0.236 135 A C 1.400 179.017 177.584 0.055 0.000 1.062 135 A CA -0.256 51.807 52.037 0.043 0.000 0.760 135 A CB 0.156 19.173 19.000 0.028 0.000 0.995 135 A HN 0.542 nan 8.150 nan 0.000 0.501 136 Q N 0.122 119.962 119.800 0.067 0.000 2.119 136 Q HA -0.037 4.302 4.340 -0.002 0.000 0.201 136 Q C -0.066 175.992 176.000 0.096 0.000 0.972 136 Q CA 1.480 57.337 55.803 0.090 0.000 0.847 136 Q CB 0.066 28.880 28.738 0.127 0.000 0.903 136 Q HN 0.769 nan 8.270 nan 0.000 0.433 137 T N 0.438 115.035 114.554 0.071 0.000 2.848 137 T HA 0.503 4.852 4.350 -0.002 0.000 0.285 137 T C -1.068 173.618 174.700 -0.022 0.000 0.995 137 T CA -0.521 61.607 62.100 0.046 0.000 0.970 137 T CB 2.152 71.044 68.868 0.039 0.000 0.976 137 T HN -0.213 nan 8.240 nan 0.000 0.441 138 V N 4.675 124.601 119.914 0.019 0.000 2.540 138 V HA 0.590 4.709 4.120 -0.002 0.000 0.302 138 V C -0.663 175.452 176.094 0.036 0.000 1.035 138 V CA -0.812 61.505 62.300 0.027 0.000 0.873 138 V CB 1.653 33.545 31.823 0.115 0.000 0.992 138 V HN 0.713 nan 8.190 nan 0.000 0.428 139 L N 4.822 126.046 121.223 0.002 0.000 2.365 139 L HA 0.749 5.088 4.340 -0.002 0.000 0.273 139 L C -0.906 176.000 176.870 0.060 0.000 1.000 139 L CA -0.832 54.044 54.840 0.060 0.000 0.819 139 L CB 2.330 44.410 42.059 0.034 0.000 1.284 139 L HN 0.353 nan 8.230 nan 0.000 0.418 140 V N 2.922 122.897 119.914 0.102 0.000 2.409 140 V HA 0.351 4.469 4.120 -0.002 0.000 0.290 140 V C -0.990 175.161 176.094 0.095 0.000 1.017 140 V CA -0.426 61.909 62.300 0.059 0.000 0.841 140 V CB 1.615 33.467 31.823 0.047 0.000 1.003 140 V HN 0.469 nan 8.190 nan 0.000 0.426 141 F N 4.368 124.219 119.950 -0.164 0.000 2.402 141 F HA 0.642 5.168 4.527 -0.002 0.000 0.355 141 F C 0.464 176.147 175.800 -0.195 0.000 1.123 141 F CA -0.175 57.698 58.000 -0.211 0.000 1.021 141 F CB 1.742 40.385 39.000 -0.595 0.000 1.160 141 F HN 0.455 nan 8.300 nan 0.000 0.451 142 S N 4.612 119.927 115.700 -0.642 0.000 2.545 142 S HA 0.448 4.917 4.470 -0.002 0.000 0.275 142 S C 0.149 174.443 174.600 -0.510 0.000 1.299 142 S CA -0.281 57.646 58.200 -0.456 0.000 1.048 142 S CB 0.851 63.853 63.200 -0.330 0.000 0.938 142 S HN 0.930 nan 8.310 nan 0.000 0.496 143 V N 2.142 121.933 119.914 -0.205 0.000 2.915 143 V HA 0.809 4.927 4.120 -0.002 0.000 0.364 143 V C 0.119 175.994 176.094 -0.366 0.000 1.354 143 V CA 0.018 62.272 62.300 -0.075 0.000 1.213 143 V CB -0.707 31.260 31.823 0.239 0.000 1.268 143 V HN 0.882 nan 8.190 nan 0.000 0.557 144 A N -0.501 121.916 122.820 -0.672 0.000 2.569 144 A HA 0.734 5.053 4.320 -0.002 0.000 0.290 144 A C 0.334 177.458 177.584 -0.767 0.000 1.136 144 A CA -0.113 51.518 52.037 -0.677 0.000 0.710 144 A CB 1.351 20.205 19.000 -0.244 0.000 1.303 144 A HN 0.124 nan 8.150 nan 0.000 0.413 145 D N 0.075 120.277 120.400 -0.330 0.000 2.178 145 D HA -0.027 4.612 4.640 -0.002 0.000 0.201 145 D C 0.318 176.550 176.300 -0.113 0.000 0.980 145 D CA 1.819 55.759 54.000 -0.099 0.000 0.842 145 D CB 0.388 41.203 40.800 0.026 0.000 0.948 145 D HN 0.635 nan 8.370 nan 0.000 0.472 146 E N 0.036 120.164 120.200 -0.121 0.000 2.317 146 E HA 0.324 4.673 4.350 -0.002 0.000 0.270 146 E C -1.748 174.796 176.600 -0.092 0.000 0.899 146 E CA -0.334 56.011 56.400 -0.092 0.000 0.814 146 E CB 1.596 31.262 29.700 -0.056 0.000 1.296 146 E HN -0.292 nan 8.360 nan 0.000 0.404 147 V N 4.942 124.796 119.914 -0.100 0.000 2.398 147 V HA 0.365 4.483 4.120 -0.002 0.000 0.286 147 V C -0.225 175.834 176.094 -0.059 0.000 1.026 147 V CA -0.677 61.577 62.300 -0.077 0.000 0.868 147 V CB 1.633 33.401 31.823 -0.092 0.000 0.982 147 V HN 0.555 nan 8.190 nan 0.000 0.443 148 K N 3.679 124.052 120.400 -0.044 0.000 2.211 148 K HA 0.750 5.069 4.320 -0.002 0.000 0.275 148 K C -1.130 175.447 176.600 -0.039 0.000 1.024 148 K CA -0.476 55.787 56.287 -0.041 0.000 0.887 148 K CB 2.134 34.612 32.500 -0.037 0.000 1.084 148 K HN 0.421 nan 8.250 nan 0.000 0.463 149 V N 5.459 125.346 119.914 -0.044 0.000 2.823 149 V HA 0.157 4.275 4.120 -0.002 0.000 0.296 149 V C -0.522 175.537 176.094 -0.058 0.000 1.250 149 V CA -0.663 61.609 62.300 -0.047 0.000 0.939 149 V CB 1.028 32.836 31.823 -0.026 0.000 1.062 149 V HN 0.913 nan 8.190 nan 0.000 0.433 150 L N 6.774 127.952 121.223 -0.075 0.000 3.678 150 L HA -0.217 4.122 4.340 -0.002 0.000 0.425 150 L C 1.456 178.288 176.870 -0.064 0.000 1.240 150 L CA 1.162 55.955 54.840 -0.078 0.000 0.876 150 L CB -1.218 40.794 42.059 -0.079 0.000 1.766 150 L HN 1.619 nan 8.230 nan 0.000 0.917 151 G N -2.040 106.725 108.800 -0.058 0.000 2.179 151 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.260 151 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.260 151 G C 0.238 175.109 174.900 -0.049 0.000 0.977 151 G CA 0.585 45.655 45.100 -0.050 0.000 0.641 151 G HN 0.446 nan 8.290 nan 0.000 0.533 152 E N 0.114 120.283 120.200 -0.052 0.000 2.232 152 E HA 0.629 4.978 4.350 -0.002 0.000 0.264 152 E C -0.010 176.561 176.600 -0.049 0.000 0.973 152 E CA -0.552 55.817 56.400 -0.052 0.000 0.849 152 E CB 1.198 30.862 29.700 -0.059 0.000 1.198 152 E HN 0.370 nan 8.360 nan 0.000 0.407 153 K N 1.529 121.900 120.400 -0.049 0.000 2.450 153 K HA 0.462 4.781 4.320 -0.002 0.000 0.257 153 K C -0.616 175.949 176.600 -0.057 0.000 0.953 153 K CA -0.385 55.871 56.287 -0.051 0.000 0.844 153 K CB 1.264 33.736 32.500 -0.045 0.000 1.103 153 K HN 0.226 nan 8.250 nan 0.000 0.429 154 L N 2.422 123.603 121.223 -0.069 0.000 2.282 154 L HA 0.446 4.785 4.340 -0.002 0.000 0.288 154 L C 0.845 177.648 176.870 -0.113 0.000 1.033 154 L CA -0.750 54.041 54.840 -0.082 0.000 0.807 154 L CB 1.454 43.460 42.059 -0.089 0.000 1.209 154 L HN 0.724 nan 8.230 nan 0.000 0.423 155 G N 0.931 109.670 108.800 -0.102 0.000 2.525 155 G HA2 0.171 4.129 3.960 -0.002 0.000 0.287 155 G HA3 0.171 4.129 3.960 -0.002 0.000 0.287 155 G C -0.141 174.654 174.900 -0.174 0.000 1.350 155 G CA -0.573 44.458 45.100 -0.115 0.000 1.039 155 G HN 0.583 nan 8.290 nan 0.000 0.513 156 H N -0.124 118.829 119.070 -0.196 0.000 3.145 156 H HA 0.006 4.561 4.556 -0.002 0.000 0.288 156 H C 0.525 175.661 175.328 -0.321 0.000 0.969 156 H CA 1.562 57.410 56.048 -0.333 0.000 1.444 156 H CB -0.243 29.239 29.762 -0.466 0.000 1.500 156 H HN 0.894 nan 8.280 nan 0.000 0.552 157 H N -0.064 118.852 119.070 -0.256 0.000 3.415 157 H HA -0.167 4.388 4.556 -0.002 0.000 0.213 157 H C -0.201 175.093 175.328 -0.056 0.000 1.091 157 H CA 0.159 56.034 56.048 -0.288 0.000 1.182 157 H CB -0.590 29.308 29.762 0.227 0.000 1.160 157 H HN 0.565 nan 8.280 nan 0.000 0.319 158 D N 0.587 120.971 120.400 -0.027 0.000 2.362 158 D HA 0.314 4.952 4.640 -0.002 0.000 0.242 158 D C 0.292 176.666 176.300 0.123 0.000 1.132 158 D CA 0.116 54.160 54.000 0.074 0.000 0.907 158 D CB 1.544 42.337 40.800 -0.011 0.000 1.195 158 D HN 0.237 nan 8.370 nan 0.000 0.429 159 C N 2.515 122.009 119.300 0.323 0.000 2.481 159 C HA 0.580 5.038 4.460 -0.002 0.000 0.324 159 C C -0.669 174.477 174.990 0.259 0.000 1.170 159 C CA -0.802 58.447 59.018 0.384 0.000 1.361 159 C CB -0.082 28.077 27.740 0.698 0.000 1.977 159 C HN 0.601 nan 8.230 nan 0.000 0.459 160 L N 5.251 126.557 121.223 0.138 0.000 2.325 160 L HA 0.613 4.952 4.340 -0.002 0.000 0.279 160 L C -0.263 176.664 176.870 0.095 0.000 1.054 160 L CA 0.197 55.055 54.840 0.029 0.000 0.804 160 L CB 1.179 43.237 42.059 -0.001 0.000 1.200 160 L HN 0.852 nan 8.230 nan 0.000 0.436 161 Q N 3.547 123.365 119.800 0.029 0.000 2.321 161 Q HA 0.531 4.870 4.340 -0.002 0.000 0.270 161 Q C -1.933 174.106 176.000 0.064 0.000 1.032 161 Q CA -0.786 55.101 55.803 0.141 0.000 0.784 161 Q CB 2.206 31.168 28.738 0.373 0.000 1.264 161 Q HN 0.569 nan 8.270 nan 0.000 0.448 162 V N 3.878 123.838 119.914 0.077 0.000 2.435 162 V HA 0.468 4.587 4.120 -0.002 0.000 0.290 162 V C -0.461 175.690 176.094 0.095 0.000 1.030 162 V CA -0.501 61.832 62.300 0.055 0.000 0.881 162 V CB 1.682 33.524 31.823 0.032 0.000 0.983 162 V HN 0.821 nan 8.190 nan 0.000 0.445 163 D N 2.342 122.800 120.400 0.098 0.000 2.490 163 D HA 0.567 5.206 4.640 -0.002 0.000 0.232 163 D C 0.857 177.217 176.300 0.099 0.000 1.053 163 D CA 0.557 54.637 54.000 0.133 0.000 0.914 163 D CB 2.050 42.947 40.800 0.161 0.000 1.431 163 D HN 0.841 nan 8.370 nan 0.000 0.483 164 G N 1.423 110.289 108.800 0.110 0.000 2.179 164 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.257 164 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.257 164 G C 0.373 175.312 174.900 0.064 0.000 1.010 164 G CA 0.470 45.621 45.100 0.085 0.000 0.736 164 G HN 0.528 nan 8.290 nan 0.000 0.513 165 N N 0.138 118.876 118.700 0.063 0.000 2.483 165 N HA 0.509 5.248 4.740 -0.002 0.000 0.264 165 N C 0.861 176.398 175.510 0.045 0.000 1.197 165 N CA 0.978 54.056 53.050 0.047 0.000 0.927 165 N CB 0.766 39.280 38.487 0.045 0.000 1.065 165 N HN 0.725 nan 8.380 nan 0.000 0.461 166 A N 1.914 124.754 122.820 0.035 0.000 2.635 166 A HA 0.506 4.824 4.320 -0.002 0.000 0.279 166 A C 0.547 178.147 177.584 0.026 0.000 1.122 166 A CA 0.211 52.267 52.037 0.031 0.000 0.965 166 A CB -0.212 18.805 19.000 0.029 0.000 1.221 166 A HN 0.708 nan 8.150 nan 0.000 0.566 167 G N -0.876 107.940 108.800 0.027 0.000 3.183 167 G HA2 0.513 4.472 3.960 -0.002 0.000 0.247 167 G HA3 0.513 4.472 3.960 -0.002 0.000 0.247 167 G C -1.329 173.594 174.900 0.039 0.000 1.211 167 G CA -0.581 44.536 45.100 0.028 0.000 0.835 167 G HN 0.408 nan 8.290 nan 0.000 0.604 168 L N 1.095 122.348 121.223 0.050 0.000 2.259 168 L HA 0.558 4.897 4.340 -0.002 0.000 0.288 168 L C -0.279 176.635 176.870 0.074 0.000 1.051 168 L CA -0.451 54.438 54.840 0.082 0.000 0.824 168 L CB 0.391 42.517 42.059 0.111 0.000 1.206 168 L HN 0.300 nan 8.230 nan 0.000 0.429 169 L N 4.223 125.465 121.223 0.032 0.000 2.380 169 L HA 0.284 4.623 4.340 -0.002 0.000 0.273 169 L C -0.184 176.575 176.870 -0.185 0.000 1.138 169 L CA -0.138 54.664 54.840 -0.063 0.000 0.832 169 L CB 0.856 42.865 42.059 -0.083 0.000 1.124 169 L HN 0.578 nan 8.230 nan 0.000 0.454 170 D N 4.996 125.211 120.400 -0.308 0.000 2.441 170 D HA 0.439 5.078 4.640 -0.002 0.000 0.231 170 D C -0.826 175.104 176.300 -0.615 0.000 1.073 170 D CA -0.213 53.395 54.000 -0.654 0.000 0.850 170 D CB 0.760 41.270 40.800 -0.482 0.000 1.062 170 D HN 0.226 nan 8.370 nan 0.000 0.524 171 I N 2.299 122.361 120.570 -0.847 0.000 2.418 171 I HA 0.251 4.420 4.170 -0.002 0.000 0.287 171 I C -0.000 175.735 176.117 -0.635 0.000 1.008 171 I CA -0.703 60.148 61.300 -0.749 0.000 1.104 171 I CB 2.007 39.422 38.000 -0.975 0.000 1.264 171 I HN 0.122 nan 8.210 nan 0.000 0.438 172 S N 4.828 120.321 115.700 -0.345 0.000 2.525 172 S HA 0.725 5.193 4.470 -0.002 0.000 0.290 172 S C -0.351 174.192 174.600 -0.095 0.000 1.152 172 S CA -0.613 57.475 58.200 -0.186 0.000 1.072 172 S CB 2.085 65.202 63.200 -0.137 0.000 1.027 172 S HN 0.321 nan 8.310 nan 0.000 0.500 173 V N 2.305 122.212 119.914 -0.012 0.000 2.760 173 V HA 0.575 4.694 4.120 -0.002 0.000 0.309 173 V C -0.456 175.646 176.094 0.015 0.000 1.077 173 V CA -0.683 61.628 62.300 0.018 0.000 0.910 173 V CB 2.396 34.272 31.823 0.089 0.000 1.008 173 V HN 0.887 nan 8.190 nan 0.000 0.424 174 T N 2.780 117.333 114.554 -0.002 0.000 2.841 174 T HA 0.828 5.177 4.350 -0.002 0.000 0.285 174 T C 0.072 174.767 174.700 -0.008 0.000 0.991 174 T CA 0.190 62.289 62.100 -0.002 0.000 0.966 174 T CB 1.326 70.188 68.868 -0.011 0.000 0.962 174 T HN 1.604 nan 8.240 nan 0.000 0.438 175 G N 2.114 110.915 108.800 0.001 0.000 2.423 175 G HA2 0.134 4.093 3.960 -0.002 0.000 0.684 175 G HA3 0.134 4.093 3.960 -0.002 0.000 0.684 175 G C -1.120 173.787 174.900 0.012 0.000 1.309 175 G CA -1.291 43.804 45.100 -0.007 0.000 0.950 175 G HN 0.745 nan 8.290 nan 0.000 0.587 176 R N -0.158 120.349 120.500 0.012 0.000 2.296 176 R HA 0.661 5.000 4.340 -0.002 0.000 0.323 176 R C 0.660 177.013 176.300 0.088 0.000 1.067 176 R CA 0.663 56.805 56.100 0.070 0.000 0.946 176 R CB -0.768 29.570 30.300 0.064 0.000 0.991 176 R HN 1.672 nan 8.270 nan 0.000 0.448 177 C N 0.995 120.385 119.300 0.149 0.000 3.295 177 C HA 0.610 5.068 4.460 -0.002 0.000 0.341 177 C C -0.805 174.131 174.990 -0.090 0.000 1.418 177 C CA -1.483 57.566 59.018 0.052 0.000 1.240 177 C CB 0.779 28.489 27.740 -0.051 0.000 1.562 177 C HN 0.855 nan 8.230 nan 0.000 0.457 178 C N 2.053 121.043 119.300 -0.516 0.000 2.303 178 C HA 0.761 5.219 4.460 -0.002 0.000 0.326 178 C C -0.294 174.441 174.990 -0.424 0.000 1.285 178 C CA -0.363 58.105 59.018 -0.916 0.000 1.675 178 C CB -0.746 25.923 27.740 -1.786 0.000 2.289 178 C HN 0.826 nan 8.230 nan 0.000 0.512 179 L N 7.392 128.403 121.223 -0.354 0.000 2.272 179 L HA 0.593 4.932 4.340 -0.002 0.000 0.289 179 L C -0.215 176.498 176.870 -0.263 0.000 1.032 179 L CA -0.141 54.537 54.840 -0.270 0.000 0.810 179 L CB 0.898 42.730 42.059 -0.378 0.000 1.205 179 L HN 0.567 nan 8.230 nan 0.000 0.422 180 I N 2.951 123.404 120.570 -0.196 0.000 2.545 180 I HA 0.383 4.552 4.170 -0.002 0.000 0.292 180 I C -0.485 175.501 176.117 -0.218 0.000 1.040 180 I CA -0.505 60.667 61.300 -0.215 0.000 1.068 180 I CB 2.454 40.333 38.000 -0.202 0.000 1.251 180 I HN 0.610 nan 8.210 nan 0.000 0.424 181 E N 6.523 126.580 120.200 -0.238 0.000 2.248 181 E HA 0.696 5.045 4.350 -0.002 0.000 0.267 181 E C -1.506 174.947 176.600 -0.246 0.000 0.877 181 E CA -0.721 55.564 56.400 -0.192 0.000 0.759 181 E CB 3.101 32.728 29.700 -0.123 0.000 1.182 181 E HN 0.359 nan 8.360 nan 0.000 0.418 182 L N 1.672 122.753 121.223 -0.236 0.000 2.431 182 L HA 0.561 4.900 4.340 -0.002 0.000 0.266 182 L C -0.790 176.106 176.870 0.044 0.000 0.978 182 L CA -0.514 54.196 54.840 -0.216 0.000 0.822 182 L CB 2.554 44.224 42.059 -0.648 0.000 1.310 182 L HN 0.475 nan 8.230 nan 0.000 0.409 183 T N 1.160 115.834 114.554 0.199 0.000 2.971 183 T HA 0.296 4.644 4.350 -0.002 0.000 0.304 183 T C -0.729 174.022 174.700 0.084 0.000 1.038 183 T CA -0.709 61.500 62.100 0.182 0.000 1.007 183 T CB 1.927 70.855 68.868 0.099 0.000 1.055 183 T HN 0.439 nan 8.240 nan 0.000 0.451 184 Q N 1.908 121.638 119.800 -0.117 0.000 2.330 184 Q HA 0.148 4.487 4.340 -0.002 0.000 0.279 184 Q C 1.060 176.926 176.000 -0.223 0.000 1.024 184 Q CA 0.258 55.762 55.803 -0.498 0.000 0.900 184 Q CB 1.206 29.759 28.738 -0.307 0.000 1.221 184 Q HN 0.525 nan 8.270 nan 0.000 0.396 185 R N 0.938 121.283 120.500 -0.258 0.000 2.128 185 R HA 0.166 4.505 4.340 -0.002 0.000 0.211 185 R C 0.733 176.974 176.300 -0.098 0.000 1.067 185 R CA 0.685 56.722 56.100 -0.105 0.000 1.010 185 R CB 0.417 30.630 30.300 -0.145 0.000 0.922 185 R HN 0.702 nan 8.270 nan 0.000 0.457 186 G N 0.000 108.710 108.800 -0.150 0.000 5.446 186 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 186 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 186 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925