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 1rl6_1_A DATA FIRST_RESID 7 DATA SEQUENCE PIEIPAGVTV TVNGNTVTVK GPKGELTRTF HPDMTITVEG NVITVTRPSD DATA SEQUENCE EKHHRALHGT TRSLLANMVE GVSKGYEKAL ELVGVGYRAS KQGKKLVLSV DATA SEQUENCE GYSHPVEIEP EEGLEIEVPS QTKIIVKGAD KQRVGELAAN IRAVRPPEPY DATA SEQUENCE KGKGIRYEGE LVRL 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.283 177.300 -0.028 0.000 1.155 7 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 7 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 8 I N 0.556 121.109 120.570 -0.028 0.000 2.321 8 I HA 0.254 4.424 4.170 0.000 0.000 0.291 8 I C 0.829 176.936 176.117 -0.016 0.000 0.998 8 I CA -0.283 61.003 61.300 -0.023 0.000 1.227 8 I CB 1.184 39.169 38.000 -0.025 0.000 1.368 8 I HN 0.230 nan 8.210 nan 0.000 0.466 9 E N 6.048 126.240 120.200 -0.013 0.000 2.344 9 E HA 0.242 4.592 4.350 0.000 0.000 0.270 9 E C -0.577 176.018 176.600 -0.008 0.000 1.021 9 E CA -0.212 56.182 56.400 -0.010 0.000 0.887 9 E CB 0.772 30.466 29.700 -0.009 0.000 0.997 9 E HN 0.451 nan 8.360 nan 0.000 0.429 10 I N 7.714 128.280 120.570 -0.007 0.000 2.291 10 I HA 0.147 4.317 4.170 0.000 0.000 0.292 10 I C -1.577 174.537 176.117 -0.005 0.000 1.064 10 I CA -1.711 59.587 61.300 -0.005 0.000 1.269 10 I CB 0.484 38.481 38.000 -0.004 0.000 1.418 10 I HN 0.302 nan 8.210 nan 0.000 0.485 11 P HA 0.154 nan 4.420 nan 0.000 0.274 11 P C -0.390 176.906 177.300 -0.007 0.000 1.260 11 P CA -0.478 62.617 63.100 -0.008 0.000 0.793 11 P CB 0.706 32.399 31.700 -0.011 0.000 1.048 12 A N -0.641 122.175 122.820 -0.007 0.000 2.407 12 A HA 0.463 4.783 4.320 0.000 0.000 0.248 12 A C 1.394 178.974 177.584 -0.006 0.000 1.082 12 A CA 0.535 52.569 52.037 -0.006 0.000 0.785 12 A CB -1.131 17.865 19.000 -0.006 0.000 1.020 12 A HN 0.903 nan 8.150 nan 0.000 0.489 13 G N 0.175 108.973 108.800 -0.004 0.000 2.234 13 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 13 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 13 G C 0.237 175.136 174.900 -0.001 0.000 0.987 13 G CA 0.287 45.386 45.100 -0.003 0.000 0.625 13 G HN 1.441 nan 8.290 nan 0.000 0.532 14 V N 1.865 121.779 119.914 -0.001 0.000 2.407 14 V HA 0.618 4.738 4.120 0.000 0.000 0.278 14 V C 0.420 176.517 176.094 0.005 0.000 1.037 14 V CA 0.195 62.496 62.300 0.003 0.000 0.900 14 V CB 1.624 33.449 31.823 0.002 0.000 0.983 14 V HN 0.276 nan 8.190 nan 0.000 0.459 15 T N 4.748 119.308 114.554 0.009 0.000 2.779 15 T HA 0.560 4.910 4.350 0.000 0.000 0.280 15 T C -0.373 174.336 174.700 0.015 0.000 0.987 15 T CA -0.348 61.758 62.100 0.010 0.000 0.966 15 T CB 1.490 70.364 68.868 0.011 0.000 0.933 15 T HN 0.338 nan 8.240 nan 0.000 0.442 16 V N 3.664 123.587 119.914 0.014 0.000 2.459 16 V HA 0.596 4.716 4.120 0.000 0.000 0.295 16 V C 0.162 176.267 176.094 0.017 0.000 1.029 16 V CA -0.590 61.720 62.300 0.018 0.000 0.874 16 V CB 1.938 33.767 31.823 0.011 0.000 0.985 16 V HN 0.947 nan 8.190 nan 0.000 0.438 17 T N 4.103 118.672 114.554 0.026 0.000 2.848 17 T HA 0.643 4.993 4.350 0.000 0.000 0.285 17 T C -0.698 174.022 174.700 0.033 0.000 0.995 17 T CA -0.370 61.745 62.100 0.025 0.000 0.970 17 T CB 1.756 70.639 68.868 0.026 0.000 0.976 17 T HN 0.356 nan 8.240 nan 0.000 0.441 18 V N 3.646 123.576 119.914 0.026 0.000 2.540 18 V HA 0.655 4.775 4.120 0.000 0.000 0.302 18 V C -0.384 175.728 176.094 0.030 0.000 1.035 18 V CA -0.956 61.362 62.300 0.031 0.000 0.873 18 V CB 1.840 33.671 31.823 0.014 0.000 0.992 18 V HN 0.899 nan 8.190 nan 0.000 0.428 19 N N 3.247 121.972 118.700 0.041 0.000 2.640 19 N HA 0.556 5.296 4.740 0.000 0.000 0.262 19 N C 0.205 175.739 175.510 0.040 0.000 1.174 19 N CA 0.800 53.871 53.050 0.034 0.000 0.791 19 N CB 1.274 39.780 38.487 0.032 0.000 1.279 19 N HN 1.058 nan 8.380 nan 0.000 0.535 20 G N 3.322 112.143 108.800 0.035 0.000 2.543 20 G HA2 -0.380 3.580 3.960 0.000 0.000 0.286 20 G HA3 -0.380 3.580 3.960 0.000 0.000 0.286 20 G C 0.458 175.395 174.900 0.061 0.000 1.153 20 G CA 0.468 45.592 45.100 0.039 0.000 0.968 20 G HN 0.808 nan 8.290 nan 0.000 0.544 21 N N 1.141 119.887 118.700 0.077 0.000 2.230 21 N HA 0.199 4.939 4.740 0.000 0.000 0.202 21 N C 0.288 175.912 175.510 0.190 0.000 1.119 21 N CA 1.203 54.332 53.050 0.131 0.000 0.851 21 N CB 0.230 38.786 38.487 0.113 0.000 0.990 21 N HN 0.621 nan 8.380 nan 0.000 0.497 22 T N 0.721 115.358 114.554 0.137 0.000 2.767 22 T HA 0.469 4.819 4.350 0.000 0.000 0.284 22 T C -0.360 174.436 174.700 0.159 0.000 0.973 22 T CA -0.510 61.674 62.100 0.139 0.000 0.996 22 T CB 2.276 71.187 68.868 0.072 0.000 0.927 22 T HN -0.133 nan 8.240 nan 0.000 0.456 23 V N 3.523 123.576 119.914 0.231 0.000 2.448 23 V HA 0.507 4.627 4.120 0.000 0.000 0.295 23 V C 0.132 176.316 176.094 0.149 0.000 1.025 23 V CA -0.711 61.705 62.300 0.193 0.000 0.859 23 V CB 1.999 33.977 31.823 0.259 0.000 0.988 23 V HN 0.975 nan 8.190 nan 0.000 0.431 24 T N 4.423 119.033 114.554 0.094 0.000 2.779 24 T HA 0.628 4.979 4.350 0.000 0.000 0.280 24 T C -0.497 174.240 174.700 0.062 0.000 0.987 24 T CA -0.362 61.781 62.100 0.072 0.000 0.966 24 T CB 1.526 70.424 68.868 0.050 0.000 0.933 24 T HN 0.360 nan 8.240 nan 0.000 0.442 25 V N 4.576 124.528 119.914 0.063 0.000 2.487 25 V HA 0.528 4.648 4.120 0.000 0.000 0.298 25 V C -0.318 175.801 176.094 0.041 0.000 1.028 25 V CA -0.981 61.349 62.300 0.051 0.000 0.860 25 V CB 1.776 33.636 31.823 0.062 0.000 0.991 25 V HN 0.764 nan 8.190 nan 0.000 0.427 26 K N 2.624 123.041 120.400 0.029 0.000 2.328 26 K HA 0.935 5.255 4.320 0.000 0.000 0.246 26 K C 0.001 176.611 176.600 0.017 0.000 0.955 26 K CA -0.688 55.613 56.287 0.023 0.000 0.817 26 K CB 2.626 35.138 32.500 0.019 0.000 1.208 26 K HN 0.917 nan 8.250 nan 0.000 0.432 27 G N 0.351 109.159 108.800 0.013 0.000 2.548 27 G HA2 0.277 4.237 3.960 0.000 0.000 0.301 27 G HA3 0.277 4.237 3.960 0.000 0.000 0.301 27 G C -2.414 172.487 174.900 0.002 0.000 1.349 27 G CA -0.895 44.207 45.100 0.005 0.000 0.792 27 G HN 0.328 nan 8.290 nan 0.000 0.481 28 P HA -0.051 nan 4.420 nan 0.000 0.216 28 P C 1.035 178.332 177.300 -0.005 0.000 1.150 28 P CA 1.023 64.120 63.100 -0.005 0.000 0.837 28 P CB 0.270 31.963 31.700 -0.010 0.000 0.786 29 K N -0.419 119.976 120.400 -0.009 0.000 2.444 29 K HA 0.320 4.640 4.320 0.000 0.000 0.193 29 K C 1.368 177.974 176.600 0.009 0.000 1.024 29 K CA 0.420 56.703 56.287 -0.007 0.000 1.077 29 K CB 0.259 32.742 32.500 -0.029 0.000 0.833 29 K HN 0.292 nan 8.250 nan 0.000 0.517 30 G N 0.461 109.269 108.800 0.013 0.000 2.356 30 G HA2 0.029 3.989 3.960 0.000 0.000 0.288 30 G HA3 0.029 3.989 3.960 0.000 0.000 0.288 30 G C -1.886 173.030 174.900 0.026 0.000 1.302 30 G CA -0.838 44.275 45.100 0.023 0.000 0.887 30 G HN -0.009 nan 8.290 nan 0.000 0.521 31 E N -0.752 119.467 120.200 0.031 0.000 2.292 31 E HA 0.695 5.045 4.350 0.000 0.000 0.272 31 E C -1.279 175.344 176.600 0.039 0.000 0.881 31 E CA -0.763 55.657 56.400 0.033 0.000 0.754 31 E CB 1.808 31.523 29.700 0.026 0.000 1.201 31 E HN 0.527 nan 8.360 nan 0.000 0.425 32 L N 2.518 123.769 121.223 0.047 0.000 2.431 32 L HA 0.514 4.854 4.340 0.000 0.000 0.266 32 L C -0.768 176.135 176.870 0.055 0.000 0.978 32 L CA -0.789 54.081 54.840 0.050 0.000 0.822 32 L CB 2.540 44.639 42.059 0.066 0.000 1.310 32 L HN 0.501 nan 8.230 nan 0.000 0.409 33 T N 2.315 116.893 114.554 0.041 0.000 2.807 33 T HA 0.602 4.952 4.350 0.000 0.000 0.279 33 T C -0.670 174.041 174.700 0.018 0.000 0.993 33 T CA -0.577 61.549 62.100 0.044 0.000 0.970 33 T CB 1.931 70.817 68.868 0.029 0.000 0.950 33 T HN 0.464 nan 8.240 nan 0.000 0.441 34 R N 1.351 121.870 120.500 0.032 0.000 2.651 34 R HA 0.577 4.917 4.340 0.000 0.000 0.278 34 R C -1.079 175.130 176.300 -0.152 0.000 1.010 34 R CA -0.540 55.489 56.100 -0.118 0.000 0.896 34 R CB 1.848 32.017 30.300 -0.219 0.000 1.211 34 R HN 0.579 nan 8.270 nan 0.000 0.456 35 T N 3.253 117.635 114.554 -0.287 0.000 2.867 35 T HA 0.546 4.897 4.350 0.000 0.000 0.282 35 T C -0.970 173.471 174.700 -0.432 0.000 1.000 35 T CA -0.084 61.916 62.100 -0.166 0.000 1.042 35 T CB 0.499 69.320 68.868 -0.079 0.000 0.973 35 T HN 0.233 nan 8.240 nan 0.000 0.465 36 F N 0.267 120.240 119.950 0.040 0.000 2.618 36 F HA 0.350 4.877 4.527 0.000 0.000 0.332 36 F C 0.766 176.617 175.800 0.085 0.000 1.061 36 F CA -1.237 56.806 58.000 0.071 0.000 0.974 36 F CB 0.741 39.790 39.000 0.081 0.000 1.310 36 F HN 0.484 nan 8.300 nan 0.000 0.491 37 H N 3.053 122.264 119.070 0.234 0.000 3.157 37 H HA 0.020 4.577 4.556 0.000 0.000 0.299 37 H C -1.813 173.598 175.328 0.139 0.000 0.961 37 H CA -0.807 55.331 56.048 0.151 0.000 1.428 37 H CB 1.151 31.004 29.762 0.152 0.000 1.459 37 H HN 0.236 nan 8.280 nan 0.000 0.566 38 P HA -0.192 nan 4.420 nan 0.000 0.218 38 P C 0.904 178.309 177.300 0.174 0.000 1.154 38 P CA 1.612 64.738 63.100 0.044 0.000 0.872 38 P CB 0.311 31.966 31.700 -0.074 0.000 0.790 39 D N -2.274 118.361 120.400 0.391 0.000 2.309 39 D HA -0.057 4.583 4.640 0.000 0.000 0.212 39 D C 0.731 177.120 176.300 0.149 0.000 0.968 39 D CA 0.920 55.097 54.000 0.296 0.000 0.882 39 D CB -0.331 40.716 40.800 0.412 0.000 0.918 39 D HN 0.155 nan 8.370 nan 0.000 0.503 40 M N 0.321 120.032 119.600 0.184 0.000 2.216 40 M HA 0.212 4.692 4.480 0.000 0.000 0.356 40 M C 0.036 176.359 176.300 0.038 0.000 1.205 40 M CA 0.085 55.432 55.300 0.078 0.000 1.122 40 M CB 1.293 33.966 32.600 0.122 0.000 1.571 40 M HN -0.318 nan 8.290 nan 0.000 0.464 41 T N 4.739 119.284 114.554 -0.016 0.000 2.771 41 T HA 0.693 5.043 4.350 0.000 0.000 0.281 41 T C 0.058 174.737 174.700 -0.034 0.000 0.982 41 T CA -0.390 61.698 62.100 -0.020 0.000 0.978 41 T CB 0.851 69.700 68.868 -0.033 0.000 0.930 41 T HN 0.450 nan 8.240 nan 0.000 0.447 42 I N 3.685 124.232 120.570 -0.038 0.000 2.406 42 I HA 0.516 4.686 4.170 0.000 0.000 0.290 42 I C 0.299 176.391 176.117 -0.041 0.000 0.999 42 I CA -0.677 60.583 61.300 -0.067 0.000 1.124 42 I CB 1.920 39.841 38.000 -0.132 0.000 1.289 42 I HN 0.656 nan 8.210 nan 0.000 0.441 43 T N 2.310 116.842 114.554 -0.037 0.000 2.933 43 T HA 0.539 4.889 4.350 0.000 0.000 0.305 43 T C -0.700 173.987 174.700 -0.023 0.000 1.092 43 T CA -0.749 61.337 62.100 -0.024 0.000 1.008 43 T CB 1.779 70.637 68.868 -0.017 0.000 1.102 43 T HN 0.121 nan 8.240 nan 0.000 0.469 44 V N 2.634 122.539 119.914 -0.016 0.000 2.339 44 V HA 0.329 4.449 4.120 0.000 0.000 0.261 44 V C 0.375 176.463 176.094 -0.010 0.000 1.058 44 V CA -0.371 61.921 62.300 -0.013 0.000 0.897 44 V CB 0.248 32.066 31.823 -0.007 0.000 1.052 44 V HN 0.964 nan 8.190 nan 0.000 0.480 45 E N 4.281 124.475 120.200 -0.010 0.000 1.932 45 E HA 0.473 4.823 4.350 0.000 0.000 0.259 45 E C 1.080 177.676 176.600 -0.007 0.000 1.099 45 E CA 0.951 57.346 56.400 -0.008 0.000 0.970 45 E CB 0.144 29.839 29.700 -0.008 0.000 1.143 45 E HN 0.833 nan 8.360 nan 0.000 0.441 46 G N 4.040 112.837 108.800 -0.006 0.000 3.729 46 G HA2 -0.491 3.469 3.960 0.000 0.000 0.327 46 G HA3 -0.491 3.469 3.960 0.000 0.000 0.327 46 G C 0.929 175.826 174.900 -0.005 0.000 1.293 46 G CA 0.703 45.800 45.100 -0.005 0.000 1.011 46 G HN 0.608 nan 8.290 nan 0.000 0.673 47 N N 0.920 119.617 118.700 -0.005 0.000 2.236 47 N HA 0.336 5.076 4.740 0.000 0.000 0.196 47 N C 0.540 176.045 175.510 -0.007 0.000 1.114 47 N CA 1.238 54.285 53.050 -0.006 0.000 0.859 47 N CB 0.267 38.751 38.487 -0.005 0.000 0.982 47 N HN 1.623 nan 8.380 nan 0.000 0.493 48 V N -2.500 117.409 119.914 -0.009 0.000 3.007 48 V HA 0.634 4.754 4.120 0.000 0.000 0.311 48 V C -0.441 175.644 176.094 -0.015 0.000 1.120 48 V CA -1.390 60.903 62.300 -0.012 0.000 0.980 48 V CB 1.894 33.710 31.823 -0.012 0.000 1.033 48 V HN -0.069 nan 8.190 nan 0.000 0.429 49 I N 2.090 122.647 120.570 -0.021 0.000 2.331 49 I HA 0.568 4.738 4.170 0.000 0.000 0.292 49 I C 0.228 176.327 176.117 -0.030 0.000 0.998 49 I CA -0.013 61.269 61.300 -0.031 0.000 1.267 49 I CB 1.686 39.659 38.000 -0.044 0.000 1.386 49 I HN 0.728 nan 8.210 nan 0.000 0.476 50 T N 5.407 119.945 114.554 -0.026 0.000 2.856 50 T HA 0.547 4.897 4.350 0.000 0.000 0.283 50 T C -0.333 174.362 174.700 -0.007 0.000 1.008 50 T CA -0.534 61.560 62.100 -0.010 0.000 0.997 50 T CB 2.137 71.004 68.868 -0.003 0.000 0.992 50 T HN 0.210 nan 8.240 nan 0.000 0.454 51 V N 2.868 122.809 119.914 0.044 0.000 2.448 51 V HA 0.532 4.652 4.120 0.000 0.000 0.295 51 V C 0.016 176.180 176.094 0.116 0.000 1.025 51 V CA -0.693 61.655 62.300 0.079 0.000 0.859 51 V CB 1.761 33.668 31.823 0.141 0.000 0.988 51 V HN 0.980 nan 8.190 nan 0.000 0.431 52 T N 5.547 120.073 114.554 -0.047 0.000 2.786 52 T HA 0.459 4.809 4.350 0.000 0.000 0.283 52 T C -0.027 174.503 174.700 -0.283 0.000 0.992 52 T CA -0.661 61.337 62.100 -0.169 0.000 0.954 52 T CB 0.890 69.698 68.868 -0.099 0.000 0.934 52 T HN 0.831 nan 8.240 nan 0.000 0.440 53 R N 3.938 124.130 120.500 -0.513 0.000 2.500 53 R HA 0.466 4.806 4.340 0.000 0.000 0.275 53 R C -1.821 174.254 176.300 -0.374 0.000 1.051 53 R CA -1.580 54.253 56.100 -0.444 0.000 1.088 53 R CB 0.174 30.166 30.300 -0.513 0.000 1.063 53 R HN 0.244 nan 8.270 nan 0.000 0.511 54 P HA -0.098 nan 4.420 nan 0.000 0.220 54 P C 0.022 177.121 177.300 -0.334 0.000 1.152 54 P CA 0.907 63.783 63.100 -0.373 0.000 0.812 54 P CB 0.309 31.784 31.700 -0.374 0.000 0.792 55 S N -1.741 113.691 115.700 -0.447 0.000 2.794 55 S HA 0.358 4.828 4.470 0.000 0.000 0.299 55 S C -0.248 174.286 174.600 -0.111 0.000 1.179 55 S CA -0.710 57.379 58.200 -0.185 0.000 0.838 55 S CB 1.166 64.344 63.200 -0.035 0.000 1.206 55 S HN -0.230 nan 8.310 nan 0.000 0.523 56 D N 0.598 120.973 120.400 -0.042 0.000 2.424 56 D HA 0.281 4.921 4.640 0.000 0.000 0.220 56 D C 0.052 176.334 176.300 -0.030 0.000 1.150 56 D CA 0.002 53.983 54.000 -0.031 0.000 0.831 56 D CB 0.415 41.200 40.800 -0.024 0.000 0.981 56 D HN 0.517 nan 8.370 nan 0.000 0.500 57 E N 0.972 121.145 120.200 -0.045 0.000 2.435 57 E HA 0.012 4.362 4.350 0.000 0.000 0.254 57 E C 1.323 177.823 176.600 -0.168 0.000 1.289 57 E CA -0.154 56.170 56.400 -0.126 0.000 0.983 57 E CB 1.449 30.997 29.700 -0.253 0.000 1.010 57 E HN -0.079 nan 8.360 nan 0.000 0.509 58 K N 0.748 121.065 120.400 -0.139 0.000 2.001 58 K HA -0.174 4.146 4.320 0.000 0.000 0.208 58 K C 2.205 178.744 176.600 -0.101 0.000 1.048 58 K CA 1.529 57.770 56.287 -0.076 0.000 0.932 58 K CB -0.261 32.233 32.500 -0.010 0.000 0.715 58 K HN 0.609 nan 8.250 nan 0.000 0.437 59 H N -1.248 117.761 119.070 -0.101 0.000 2.426 59 H HA -0.176 4.380 4.556 0.000 0.000 0.298 59 H C 1.493 176.729 175.328 -0.153 0.000 1.107 59 H CA 1.899 57.852 56.048 -0.158 0.000 1.298 59 H CB -0.704 28.918 29.762 -0.233 0.000 1.377 59 H HN 0.509 nan 8.280 nan 0.000 0.519 60 H N 0.523 119.386 119.070 -0.345 0.000 2.363 60 H HA 0.040 4.596 4.556 0.000 0.000 0.301 60 H C 2.764 178.045 175.328 -0.079 0.000 1.074 60 H CA 0.972 56.900 56.048 -0.201 0.000 1.354 60 H CB 0.204 29.801 29.762 -0.275 0.000 1.397 60 H HN 0.219 nan 8.280 nan 0.000 0.516 61 R N 0.789 121.322 120.500 0.054 0.000 2.105 61 R HA -0.130 4.210 4.340 0.000 0.000 0.239 61 R C 2.265 178.622 176.300 0.095 0.000 1.135 61 R CA 1.185 57.339 56.100 0.090 0.000 0.967 61 R CB -0.152 30.173 30.300 0.043 0.000 0.861 61 R HN 0.322 nan 8.270 nan 0.000 0.442 62 A N 0.568 123.421 122.820 0.055 0.000 1.929 62 A HA -0.058 4.262 4.320 0.000 0.000 0.216 62 A C 2.124 179.747 177.584 0.064 0.000 1.176 62 A CA 0.803 52.868 52.037 0.048 0.000 0.628 62 A CB -0.393 18.626 19.000 0.033 0.000 0.816 62 A HN 0.344 nan 8.150 nan 0.000 0.444 63 L N -1.488 119.777 121.223 0.069 0.000 2.046 63 L HA -0.218 4.122 4.340 0.000 0.000 0.208 63 L C 2.611 179.566 176.870 0.141 0.000 1.077 63 L CA 1.751 56.633 54.840 0.070 0.000 0.747 63 L CB -0.566 41.495 42.059 0.003 0.000 0.896 63 L HN 0.646 nan 8.230 nan 0.000 0.432 64 H N -0.719 118.366 119.070 0.024 0.000 2.290 64 H HA -0.180 4.376 4.556 0.000 0.000 0.298 64 H C 2.060 177.393 175.328 0.009 0.000 1.087 64 H CA 1.177 57.231 56.048 0.010 0.000 1.291 64 H CB 0.106 29.868 29.762 -0.000 0.000 1.369 64 H HN 0.384 nan 8.280 nan 0.000 0.492 65 G N -1.045 107.758 108.800 0.005 0.000 2.408 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 65 G C 1.691 176.588 174.900 -0.005 0.000 1.150 65 G CA 1.070 46.130 45.100 -0.067 0.000 0.776 65 G HN 0.367 nan 8.290 nan 0.000 0.542 66 T N 0.902 115.483 114.554 0.045 0.000 2.777 66 T HA -0.092 4.258 4.350 0.000 0.000 0.266 66 T C 2.668 177.439 174.700 0.117 0.000 1.040 66 T CA 1.730 63.874 62.100 0.073 0.000 1.141 66 T CB -0.423 68.494 68.868 0.082 0.000 0.868 66 T HN 0.270 nan 8.240 nan 0.000 0.444 67 T N 1.474 116.112 114.554 0.139 0.000 2.746 67 T HA -0.054 4.296 4.350 0.000 0.000 0.267 67 T C 2.130 176.853 174.700 0.038 0.000 1.039 67 T CA 1.028 63.227 62.100 0.165 0.000 1.142 67 T CB -0.149 68.788 68.868 0.116 0.000 0.866 67 T HN 0.254 nan 8.240 nan 0.000 0.444 68 R N 0.746 121.241 120.500 -0.009 0.000 2.083 68 R HA -0.076 4.264 4.340 0.000 0.000 0.237 68 R C 2.855 179.150 176.300 -0.008 0.000 1.137 68 R CA 1.658 57.725 56.100 -0.054 0.000 0.951 68 R CB -0.271 29.957 30.300 -0.120 0.000 0.851 68 R HN 0.262 nan 8.270 nan 0.000 0.434 69 S N 0.690 116.402 115.700 0.019 0.000 2.356 69 S HA -0.142 4.328 4.470 0.000 0.000 0.223 69 S C 1.778 176.427 174.600 0.082 0.000 1.032 69 S CA 1.036 59.260 58.200 0.040 0.000 1.005 69 S CB -0.278 62.944 63.200 0.038 0.000 0.867 69 S HN 0.103 nan 8.310 nan 0.000 0.449 70 L N 1.382 122.689 121.223 0.140 0.000 2.043 70 L HA -0.097 4.243 4.340 0.000 0.000 0.212 70 L C 2.206 179.210 176.870 0.223 0.000 1.075 70 L CA 1.470 56.439 54.840 0.216 0.000 0.752 70 L CB -0.946 41.350 42.059 0.394 0.000 0.891 70 L HN 0.285 nan 8.230 nan 0.000 0.432 71 L N -1.550 119.766 121.223 0.155 0.000 2.027 71 L HA -0.203 4.137 4.340 0.000 0.000 0.206 71 L C 2.665 179.576 176.870 0.069 0.000 1.074 71 L CA 1.197 56.084 54.840 0.078 0.000 0.745 71 L CB -0.760 41.252 42.059 -0.078 0.000 0.898 71 L HN 0.278 nan 8.230 nan 0.000 0.433 72 A N 0.457 123.306 122.820 0.049 0.000 1.873 72 A HA -0.264 4.056 4.320 0.000 0.000 0.218 72 A C 2.019 179.649 177.584 0.078 0.000 1.193 72 A CA 2.311 54.375 52.037 0.044 0.000 0.629 72 A CB -0.725 18.294 19.000 0.031 0.000 0.826 72 A HN 0.465 nan 8.150 nan 0.000 0.447 73 N N -0.614 118.151 118.700 0.107 0.000 2.289 73 N HA -0.078 4.662 4.740 0.000 0.000 0.184 73 N C 1.647 177.271 175.510 0.189 0.000 1.016 73 N CA 1.452 54.600 53.050 0.164 0.000 0.872 73 N CB -0.446 38.124 38.487 0.138 0.000 0.973 73 N HN 0.587 nan 8.380 nan 0.000 0.433 74 M N -0.324 119.366 119.600 0.150 0.000 2.200 74 M HA -0.053 4.427 4.480 0.000 0.000 0.265 74 M C 1.798 178.161 176.300 0.105 0.000 1.066 74 M CA 0.877 56.263 55.300 0.143 0.000 1.127 74 M CB 0.036 32.729 32.600 0.155 0.000 1.379 74 M HN -0.089 nan 8.290 nan 0.000 0.420 75 V N 0.134 120.095 119.914 0.079 0.000 2.427 75 V HA -0.233 3.887 4.120 0.000 0.000 0.248 75 V C 2.141 178.245 176.094 0.018 0.000 1.051 75 V CA 1.820 64.144 62.300 0.041 0.000 1.048 75 V CB -0.684 31.154 31.823 0.026 0.000 0.666 75 V HN 0.504 nan 8.190 nan 0.000 0.456 76 E N 0.348 120.565 120.200 0.029 0.000 2.072 76 E HA -0.150 4.200 4.350 0.000 0.000 0.191 76 E C 2.294 178.795 176.600 -0.165 0.000 0.985 76 E CA 1.200 57.574 56.400 -0.044 0.000 0.801 76 E CB -0.353 29.351 29.700 0.006 0.000 0.750 76 E HN 0.582 nan 8.360 nan 0.000 0.452 77 G N 0.802 109.578 108.800 -0.040 0.000 2.421 77 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 77 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 77 G C 1.608 176.476 174.900 -0.052 0.000 1.171 77 G CA 1.309 46.381 45.100 -0.048 0.000 0.775 77 G HN 0.346 nan 8.290 nan 0.000 0.543 78 V N -0.183 119.730 119.914 -0.001 0.000 3.306 78 V HA 0.070 4.190 4.120 0.000 0.000 0.264 78 V C 2.417 178.494 176.094 -0.029 0.000 1.149 78 V CA 1.942 64.240 62.300 -0.003 0.000 1.143 78 V CB 0.067 31.902 31.823 0.020 0.000 0.767 78 V HN 0.470 nan 8.190 nan 0.000 0.476 79 S N 0.556 116.224 115.700 -0.053 0.000 2.517 79 S HA 0.145 4.615 4.470 0.000 0.000 0.228 79 S C 1.886 176.437 174.600 -0.082 0.000 1.060 79 S CA 0.478 58.646 58.200 -0.054 0.000 0.937 79 S CB -0.235 62.939 63.200 -0.043 0.000 0.840 79 S HN 0.557 nan 8.310 nan 0.000 0.546 80 K N 1.070 121.388 120.400 -0.136 0.000 2.308 80 K HA 0.410 4.730 4.320 0.000 0.000 0.197 80 K C 1.012 177.476 176.600 -0.227 0.000 1.049 80 K CA 0.396 56.581 56.287 -0.169 0.000 0.991 80 K CB -0.054 32.329 32.500 -0.194 0.000 0.836 80 K HN 0.572 nan 8.250 nan 0.000 0.500 81 G N 0.765 109.382 108.800 -0.305 0.000 2.880 81 G HA2 -0.271 3.689 3.960 0.000 0.000 0.617 81 G HA3 -0.271 3.689 3.960 0.000 0.000 0.617 81 G C -1.086 173.538 174.900 -0.460 0.000 1.493 81 G CA -0.636 44.296 45.100 -0.279 0.000 0.916 81 G HN 0.146 nan 8.290 nan 0.000 0.553 82 Y N 0.364 120.667 120.300 0.005 0.000 2.570 82 Y HA 0.687 5.237 4.550 0.000 0.000 0.345 82 Y C 0.614 176.516 175.900 0.003 0.000 1.014 82 Y CA -0.232 57.870 58.100 0.002 0.000 1.063 82 Y CB 2.330 40.790 38.460 -0.000 0.000 1.272 82 Y HN 0.969 nan 8.280 nan 0.000 0.477 83 E N 0.286 120.589 120.200 0.172 0.000 2.412 83 E HA 0.683 5.033 4.350 0.000 0.000 0.279 83 E C -1.976 174.668 176.600 0.074 0.000 0.984 83 E CA -1.439 55.020 56.400 0.098 0.000 0.788 83 E CB 2.756 32.492 29.700 0.061 0.000 1.277 83 E HN 0.290 nan 8.360 nan 0.000 0.455 84 K N 0.901 121.336 120.400 0.059 0.000 2.535 84 K HA 0.661 4.981 4.320 0.000 0.000 0.250 84 K C -1.755 174.888 176.600 0.072 0.000 0.948 84 K CA -0.322 55.993 56.287 0.046 0.000 0.796 84 K CB 2.182 34.700 32.500 0.029 0.000 1.216 84 K HN 0.721 nan 8.250 nan 0.000 0.432 85 A N 4.396 127.262 122.820 0.077 0.000 2.312 85 A HA 0.843 5.163 4.320 0.000 0.000 0.328 85 A C -1.139 176.525 177.584 0.133 0.000 1.158 85 A CA -0.617 51.472 52.037 0.087 0.000 0.821 85 A CB 0.425 19.463 19.000 0.063 0.000 1.170 85 A HN 0.631 nan 8.150 nan 0.000 0.490 86 L N 0.802 122.089 121.223 0.106 0.000 2.350 86 L HA 0.592 4.933 4.340 0.000 0.000 0.260 86 L C -0.297 176.604 176.870 0.053 0.000 1.015 86 L CA -0.571 54.325 54.840 0.093 0.000 0.821 86 L CB 2.390 44.485 42.059 0.060 0.000 1.370 86 L HN 0.908 nan 8.230 nan 0.000 0.416 87 E N 1.994 122.216 120.200 0.036 0.000 2.317 87 E HA 0.589 4.939 4.350 0.000 0.000 0.270 87 E C -1.534 175.082 176.600 0.028 0.000 0.885 87 E CA -0.897 55.522 56.400 0.031 0.000 0.760 87 E CB 2.576 32.296 29.700 0.033 0.000 1.227 87 E HN 0.349 nan 8.360 nan 0.000 0.434 88 L N 1.921 123.169 121.223 0.042 0.000 2.289 88 L HA 0.495 4.835 4.340 0.000 0.000 0.285 88 L C -0.681 176.236 176.870 0.079 0.000 1.049 88 L CA -1.188 53.700 54.840 0.080 0.000 0.804 88 L CB 1.550 43.670 42.059 0.101 0.000 1.195 88 L HN 0.413 nan 8.230 nan 0.000 0.428 89 V N 1.989 121.958 119.914 0.092 0.000 2.443 89 V HA 0.886 5.006 4.120 0.000 0.000 0.293 89 V C 0.114 176.127 176.094 -0.136 0.000 1.021 89 V CA -0.462 61.836 62.300 -0.003 0.000 0.848 89 V CB 1.506 33.320 31.823 -0.015 0.000 0.998 89 V HN 1.003 nan 8.190 nan 0.000 0.424 90 G N 2.992 111.629 108.800 -0.271 0.000 2.277 90 G HA2 0.367 4.327 3.960 0.000 0.000 0.272 90 G HA3 0.367 4.327 3.960 0.000 0.000 0.272 90 G C -1.000 173.604 174.900 -0.493 0.000 1.692 90 G CA -0.261 44.445 45.100 -0.658 0.000 0.926 90 G HN 1.365 nan 8.290 nan 0.000 0.720 91 V N 1.271 120.969 119.914 -0.360 0.000 2.529 91 V HA 0.631 4.751 4.120 0.000 0.000 0.292 91 V C 1.492 177.526 176.094 -0.101 0.000 1.028 91 V CA 1.086 63.282 62.300 -0.173 0.000 1.074 91 V CB 0.729 32.482 31.823 -0.116 0.000 0.958 91 V HN 2.938 nan 8.190 nan 0.000 0.481 92 G N 3.151 111.959 108.800 0.012 0.000 2.217 92 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 92 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 92 G C -0.162 174.877 174.900 0.231 0.000 0.990 92 G CA 0.260 45.420 45.100 0.099 0.000 0.627 92 G HN 0.953 nan 8.290 nan 0.000 0.522 93 Y N 2.350 122.622 120.300 -0.046 0.000 2.480 93 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 93 Y C 1.273 177.151 175.900 -0.036 0.000 1.031 93 Y CA -0.523 57.546 58.100 -0.053 0.000 1.295 93 Y CB 0.301 38.724 38.460 -0.061 0.000 1.162 93 Y HN 0.642 nan 8.280 nan 0.000 0.523 94 R N 1.327 121.870 120.500 0.071 0.000 2.710 94 R HA 0.966 5.306 4.340 0.000 0.000 0.270 94 R C -1.808 174.494 176.300 0.003 0.000 1.021 94 R CA -1.239 54.883 56.100 0.038 0.000 0.889 94 R CB 1.459 31.781 30.300 0.036 0.000 1.243 94 R HN 0.499 nan 8.270 nan 0.000 0.464 95 A N 0.888 123.713 122.820 0.009 0.000 2.374 95 A HA 0.825 5.145 4.320 0.000 0.000 0.317 95 A C -0.696 176.893 177.584 0.009 0.000 1.094 95 A CA -0.444 51.595 52.037 0.003 0.000 0.765 95 A CB 1.733 20.736 19.000 0.006 0.000 1.268 95 A HN 0.970 nan 8.150 nan 0.000 0.438 96 S N 0.559 116.264 115.700 0.008 0.000 2.607 96 S HA 0.744 5.214 4.470 0.000 0.000 0.273 96 S C -1.165 173.442 174.600 0.011 0.000 1.148 96 S CA -0.854 57.352 58.200 0.010 0.000 0.833 96 S CB 1.615 64.821 63.200 0.010 0.000 1.130 96 S HN 0.637 nan 8.310 nan 0.000 0.470 97 K N 1.344 121.750 120.400 0.011 0.000 2.293 97 K HA 0.445 4.765 4.320 0.000 0.000 0.267 97 K C -1.042 175.565 176.600 0.011 0.000 1.010 97 K CA -0.221 56.073 56.287 0.011 0.000 0.875 97 K CB 1.012 33.519 32.500 0.012 0.000 1.106 97 K HN 0.550 nan 8.250 nan 0.000 0.450 98 Q N 2.973 122.780 119.800 0.011 0.000 2.571 98 Q HA 0.349 4.689 4.340 0.000 0.000 0.243 98 Q C 0.276 176.282 176.000 0.010 0.000 1.055 98 Q CA -0.013 55.796 55.803 0.011 0.000 0.815 98 Q CB 1.289 30.034 28.738 0.012 0.000 1.151 98 Q HN 0.918 nan 8.270 nan 0.000 0.519 99 G N 2.579 111.384 108.800 0.009 0.000 2.498 99 G HA2 -0.370 3.590 3.960 0.000 0.000 0.245 99 G HA3 -0.370 3.590 3.960 0.000 0.000 0.245 99 G C 0.506 175.412 174.900 0.010 0.000 1.204 99 G CA 0.254 45.359 45.100 0.009 0.000 0.933 99 G HN 0.475 nan 8.290 nan 0.000 0.574 100 K N 0.755 121.161 120.400 0.009 0.000 2.418 100 K HA 0.213 4.533 4.320 0.000 0.000 0.195 100 K C 1.115 177.722 176.600 0.011 0.000 1.035 100 K CA 0.903 57.196 56.287 0.010 0.000 1.003 100 K CB -0.082 32.424 32.500 0.010 0.000 0.793 100 K HN 0.411 nan 8.250 nan 0.000 0.494 101 K N 0.782 121.189 120.400 0.011 0.000 2.218 101 K HA 0.118 4.439 4.320 0.000 0.000 0.276 101 K C -0.920 175.687 176.600 0.012 0.000 1.022 101 K CA -0.604 55.690 56.287 0.011 0.000 0.946 101 K CB 0.841 33.347 32.500 0.010 0.000 1.000 101 K HN -0.043 nan 8.250 nan 0.000 0.468 102 L N 4.060 125.291 121.223 0.013 0.000 2.276 102 L HA 0.272 4.612 4.340 0.000 0.000 0.286 102 L C -1.145 175.732 176.870 0.011 0.000 1.061 102 L CA -0.213 54.634 54.840 0.012 0.000 0.807 102 L CB 1.316 43.383 42.059 0.014 0.000 1.177 102 L HN 0.259 nan 8.230 nan 0.000 0.429 103 V N 6.908 126.828 119.914 0.010 0.000 2.384 103 V HA 0.440 4.560 4.120 0.000 0.000 0.287 103 V C -0.032 176.063 176.094 0.002 0.000 1.020 103 V CA -0.521 61.785 62.300 0.010 0.000 0.850 103 V CB 1.366 33.197 31.823 0.013 0.000 0.987 103 V HN 0.628 nan 8.190 nan 0.000 0.436 104 L N 3.604 124.826 121.223 -0.003 0.000 2.322 104 L HA 0.575 4.915 4.340 0.000 0.000 0.281 104 L C 0.183 177.023 176.870 -0.051 0.000 1.014 104 L CA -0.155 54.666 54.840 -0.032 0.000 0.815 104 L CB 2.040 44.076 42.059 -0.038 0.000 1.247 104 L HN 0.540 nan 8.230 nan 0.000 0.421 105 S N 2.105 117.750 115.700 -0.091 0.000 2.577 105 S HA 0.325 4.795 4.470 0.000 0.000 0.294 105 S C 0.165 174.585 174.600 -0.300 0.000 1.161 105 S CA -0.515 57.614 58.200 -0.118 0.000 1.143 105 S CB 0.952 64.122 63.200 -0.050 0.000 0.991 105 S HN 0.463 nan 8.310 nan 0.000 0.475 106 V N -0.043 119.568 119.914 -0.505 0.000 2.778 106 V HA 0.699 4.819 4.120 0.000 0.000 0.356 106 V C 0.843 176.221 176.094 -1.192 0.000 1.283 106 V CA -0.106 61.513 62.300 -1.135 0.000 1.247 106 V CB -0.349 30.942 31.823 -0.886 0.000 1.408 106 V HN 0.933 nan 8.190 nan 0.000 0.620 107 G N -0.057 108.383 108.800 -0.600 0.000 2.147 107 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 107 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 107 G C -0.333 174.413 174.900 -0.256 0.000 1.005 107 G CA 0.584 45.527 45.100 -0.262 0.000 0.713 107 G HN 0.645 nan 8.290 nan 0.000 0.515 108 Y N -0.014 120.256 120.300 -0.050 0.000 2.596 108 Y HA 0.593 5.143 4.550 0.000 0.000 0.326 108 Y C 1.893 177.778 175.900 -0.024 0.000 1.167 108 Y CA -0.834 57.255 58.100 -0.018 0.000 1.246 108 Y CB 1.057 39.509 38.460 -0.013 0.000 1.347 108 Y HN 0.251 nan 8.280 nan 0.000 0.515 109 S N -0.555 115.256 115.700 0.184 0.000 2.382 109 S HA -0.097 4.373 4.470 0.000 0.000 0.228 109 S C 0.043 174.514 174.600 -0.214 0.000 1.027 109 S CA 1.233 59.434 58.200 0.002 0.000 0.991 109 S CB -0.579 62.662 63.200 0.069 0.000 0.823 109 S HN 0.724 nan 8.310 nan 0.000 0.469 110 H N 1.212 120.333 119.070 0.085 0.000 2.834 110 H HA 0.637 5.193 4.556 0.000 0.000 0.369 110 H C -2.581 172.791 175.328 0.073 0.000 1.174 110 H CA -1.666 54.416 56.048 0.057 0.000 1.165 110 H CB 1.076 30.857 29.762 0.033 0.000 1.820 110 H HN 0.175 nan 8.280 nan 0.000 0.558 111 P HA 0.091 nan 4.420 nan 0.000 0.274 111 P C -0.773 176.588 177.300 0.101 0.000 1.237 111 P CA -0.335 62.825 63.100 0.100 0.000 0.793 111 P CB 1.130 32.868 31.700 0.064 0.000 0.977 112 V N 2.078 122.040 119.914 0.080 0.000 2.398 112 V HA 0.261 4.381 4.120 0.000 0.000 0.286 112 V C 0.423 176.538 176.094 0.035 0.000 1.026 112 V CA -0.371 61.968 62.300 0.064 0.000 0.868 112 V CB 0.932 32.806 31.823 0.085 0.000 0.982 112 V HN 0.510 nan 8.190 nan 0.000 0.443 113 E N 5.046 125.261 120.200 0.025 0.000 2.158 113 E HA 0.635 4.985 4.350 0.000 0.000 0.271 113 E C -1.130 175.478 176.600 0.013 0.000 0.911 113 E CA -0.473 55.938 56.400 0.017 0.000 0.767 113 E CB 2.493 32.202 29.700 0.015 0.000 1.120 113 E HN 0.547 nan 8.360 nan 0.000 0.405 114 I N 2.200 122.778 120.570 0.013 0.000 2.465 114 I HA 0.230 4.400 4.170 0.000 0.000 0.291 114 I C -0.346 175.778 176.117 0.012 0.000 1.014 114 I CA -0.538 60.769 61.300 0.012 0.000 1.093 114 I CB 1.946 39.954 38.000 0.014 0.000 1.267 114 I HN 0.465 nan 8.210 nan 0.000 0.431 115 E N 8.100 128.306 120.200 0.010 0.000 2.145 115 E HA 0.433 4.783 4.350 0.000 0.000 0.270 115 E C -2.404 174.203 176.600 0.012 0.000 0.906 115 E CA -1.958 54.448 56.400 0.010 0.000 0.761 115 E CB 1.662 31.367 29.700 0.008 0.000 1.116 115 E HN 0.273 nan 8.360 nan 0.000 0.408 116 P HA 0.108 nan 4.420 nan 0.000 0.272 116 P C -0.424 176.884 177.300 0.013 0.000 1.223 116 P CA -0.222 62.887 63.100 0.016 0.000 0.784 116 P CB 1.112 32.824 31.700 0.019 0.000 0.923 117 E N 0.160 120.368 120.200 0.013 0.000 2.620 117 E HA 0.106 4.456 4.350 0.000 0.000 0.255 117 E C 0.126 176.733 176.600 0.013 0.000 1.346 117 E CA -0.417 55.990 56.400 0.011 0.000 1.013 117 E CB 0.133 29.839 29.700 0.010 0.000 1.131 117 E HN 0.433 nan 8.360 nan 0.000 0.608 118 E N -0.504 119.703 120.200 0.011 0.000 2.384 118 E HA 0.197 4.548 4.350 0.000 0.000 0.266 118 E C 0.343 176.953 176.600 0.016 0.000 1.012 118 E CA 0.810 57.218 56.400 0.013 0.000 0.901 118 E CB -0.007 29.699 29.700 0.011 0.000 0.967 118 E HN 0.621 nan 8.360 nan 0.000 0.435 119 G N 3.585 112.397 108.800 0.019 0.000 2.175 119 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 119 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 119 G C -0.080 174.837 174.900 0.029 0.000 0.982 119 G CA 0.215 45.330 45.100 0.024 0.000 0.641 119 G HN 0.450 nan 8.290 nan 0.000 0.527 120 L N 0.367 121.605 121.223 0.026 0.000 2.362 120 L HA 0.750 5.090 4.340 0.000 0.000 0.271 120 L C -0.027 176.859 176.870 0.027 0.000 1.002 120 L CA -0.896 53.962 54.840 0.030 0.000 0.818 120 L CB 1.965 44.040 42.059 0.028 0.000 1.298 120 L HN 0.133 nan 8.230 nan 0.000 0.420 121 E N 2.861 123.079 120.200 0.030 0.000 2.312 121 E HA 0.666 5.016 4.350 0.000 0.000 0.267 121 E C -1.335 175.282 176.600 0.028 0.000 0.894 121 E CA -0.775 55.640 56.400 0.026 0.000 0.773 121 E CB 3.347 33.062 29.700 0.024 0.000 1.241 121 E HN 0.378 nan 8.360 nan 0.000 0.432 122 I N 1.753 122.338 120.570 0.025 0.000 2.499 122 I HA 0.257 4.427 4.170 0.000 0.000 0.288 122 I C -0.602 175.529 176.117 0.023 0.000 1.048 122 I CA -0.412 60.904 61.300 0.027 0.000 1.062 122 I CB 1.915 39.930 38.000 0.025 0.000 1.238 122 I HN 0.336 nan 8.210 nan 0.000 0.426 123 E N 5.117 125.332 120.200 0.024 0.000 2.227 123 E HA 0.603 4.953 4.350 0.000 0.000 0.268 123 E C -1.215 175.398 176.600 0.022 0.000 0.907 123 E CA -0.874 55.539 56.400 0.021 0.000 0.786 123 E CB 3.266 32.978 29.700 0.020 0.000 1.191 123 E HN 0.235 nan 8.360 nan 0.000 0.411 124 V N 3.868 123.793 119.914 0.018 0.000 2.315 124 V HA 0.145 4.265 4.120 0.000 0.000 0.265 124 V C -1.548 174.556 176.094 0.016 0.000 1.019 124 V CA -0.966 61.345 62.300 0.018 0.000 0.824 124 V CB 0.776 32.608 31.823 0.016 0.000 1.072 124 V HN 0.677 nan 8.190 nan 0.000 0.448 125 P HA -0.010 nan 4.420 nan 0.000 0.221 125 P C 0.525 177.833 177.300 0.014 0.000 1.150 125 P CA 0.924 64.033 63.100 0.015 0.000 0.800 125 P CB 0.576 32.286 31.700 0.016 0.000 0.787 126 S N -1.278 114.432 115.700 0.016 0.000 2.579 126 S HA 0.224 4.694 4.470 0.000 0.000 0.272 126 S C 0.857 175.467 174.600 0.017 0.000 1.141 126 S CA -0.733 57.476 58.200 0.015 0.000 0.843 126 S CB 1.595 64.804 63.200 0.015 0.000 1.122 126 S HN 0.085 nan 8.310 nan 0.000 0.468 127 Q N 0.491 120.301 119.800 0.017 0.000 2.508 127 Q HA -0.043 4.297 4.340 0.000 0.000 0.214 127 Q C 0.887 176.903 176.000 0.026 0.000 0.979 127 Q CA 1.634 57.449 55.803 0.020 0.000 0.911 127 Q CB -0.898 27.852 28.738 0.020 0.000 0.969 127 Q HN 0.878 nan 8.270 nan 0.000 0.504 128 T N -3.188 111.382 114.554 0.026 0.000 3.145 128 T HA 0.349 4.699 4.350 0.000 0.000 0.281 128 T C -0.224 174.494 174.700 0.029 0.000 1.003 128 T CA -0.597 61.522 62.100 0.032 0.000 0.901 128 T CB 0.435 69.321 68.868 0.031 0.000 1.112 128 T HN 0.106 nan 8.240 nan 0.000 0.535 129 K N 1.263 121.679 120.400 0.026 0.000 2.443 129 K HA 0.717 5.037 4.320 0.000 0.000 0.252 129 K C -1.665 174.952 176.600 0.028 0.000 0.933 129 K CA -0.923 55.381 56.287 0.028 0.000 0.792 129 K CB 1.455 33.971 32.500 0.027 0.000 1.185 129 K HN 0.260 nan 8.250 nan 0.000 0.425 130 I N 5.492 126.082 120.570 0.033 0.000 2.465 130 I HA 0.435 4.605 4.170 0.000 0.000 0.291 130 I C -0.645 175.498 176.117 0.043 0.000 1.014 130 I CA -0.890 60.430 61.300 0.034 0.000 1.093 130 I CB 1.817 39.835 38.000 0.031 0.000 1.267 130 I HN 0.483 nan 8.210 nan 0.000 0.431 131 I N 6.254 126.848 120.570 0.040 0.000 2.436 131 I HA 0.409 4.579 4.170 0.000 0.000 0.289 131 I C -0.601 175.543 176.117 0.045 0.000 1.010 131 I CA -0.897 60.429 61.300 0.044 0.000 1.098 131 I CB 2.079 40.101 38.000 0.037 0.000 1.266 131 I HN 0.177 nan 8.210 nan 0.000 0.434 132 V N 7.147 127.093 119.914 0.053 0.000 2.427 132 V HA 0.526 4.646 4.120 0.000 0.000 0.286 132 V C -0.082 176.045 176.094 0.055 0.000 1.034 132 V CA -0.589 61.742 62.300 0.052 0.000 0.893 132 V CB 1.569 33.427 31.823 0.058 0.000 0.982 132 V HN 0.748 nan 8.190 nan 0.000 0.452 133 K N 2.893 123.325 120.400 0.052 0.000 2.508 133 K HA 0.934 5.254 4.320 0.000 0.000 0.260 133 K C -0.420 176.218 176.600 0.063 0.000 0.949 133 K CA -0.754 55.570 56.287 0.062 0.000 0.834 133 K CB 2.935 35.463 32.500 0.047 0.000 1.365 133 K HN 0.952 nan 8.250 nan 0.000 0.437 134 G N -0.619 108.234 108.800 0.087 0.000 2.342 134 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 134 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 134 G C -0.449 174.537 174.900 0.143 0.000 1.313 134 G CA -0.251 44.901 45.100 0.087 0.000 0.830 134 G HN 0.557 nan 8.290 nan 0.000 0.506 135 A N -1.120 121.778 122.820 0.130 0.000 2.021 135 A HA 0.312 4.632 4.320 0.000 0.000 0.216 135 A C 0.842 178.587 177.584 0.268 0.000 1.163 135 A CA 1.440 53.585 52.037 0.180 0.000 0.676 135 A CB -0.038 19.023 19.000 0.101 0.000 0.818 135 A HN 0.492 nan 8.150 nan 0.000 0.453 136 D N -0.164 120.326 120.400 0.151 0.000 2.396 136 D HA 0.229 4.869 4.640 0.000 0.000 0.225 136 D C 0.807 177.090 176.300 -0.030 0.000 1.121 136 D CA -0.188 53.848 54.000 0.060 0.000 0.853 136 D CB 1.339 42.154 40.800 0.025 0.000 1.043 136 D HN -0.039 nan 8.370 nan 0.000 0.500 137 K N 3.053 123.292 120.400 -0.268 0.000 2.103 137 K HA -0.232 4.088 4.320 0.000 0.000 0.207 137 K C 1.658 178.129 176.600 -0.216 0.000 1.048 137 K CA 1.575 57.580 56.287 -0.470 0.000 0.930 137 K CB -0.049 31.909 32.500 -0.903 0.000 0.716 137 K HN 0.357 nan 8.250 nan 0.000 0.444 138 Q N 0.395 120.103 119.800 -0.154 0.000 2.046 138 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 138 Q C 1.896 177.864 176.000 -0.053 0.000 0.975 138 Q CA 1.675 57.422 55.803 -0.093 0.000 0.836 138 Q CB -0.065 28.630 28.738 -0.073 0.000 0.896 138 Q HN 0.274 nan 8.270 nan 0.000 0.428 139 R N -0.706 119.773 120.500 -0.035 0.000 2.120 139 R HA -0.060 4.280 4.340 0.000 0.000 0.234 139 R C 2.206 178.507 176.300 0.002 0.000 1.123 139 R CA 1.214 57.308 56.100 -0.010 0.000 0.975 139 R CB -0.223 30.078 30.300 0.002 0.000 0.866 139 R HN 0.171 nan 8.270 nan 0.000 0.446 140 V N -0.006 119.908 119.914 -0.001 0.000 2.307 140 V HA -0.130 3.991 4.120 0.000 0.000 0.245 140 V C 2.402 178.502 176.094 0.010 0.000 1.045 140 V CA 2.097 64.408 62.300 0.019 0.000 1.024 140 V CB -0.819 31.026 31.823 0.038 0.000 0.651 140 V HN 0.500 nan 8.190 nan 0.000 0.449 141 G N -0.691 108.095 108.800 -0.023 0.000 2.418 141 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 141 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 141 G C 1.557 176.464 174.900 0.012 0.000 1.158 141 G CA 0.951 46.033 45.100 -0.030 0.000 0.771 141 G HN 0.539 nan 8.290 nan 0.000 0.545 142 E N -0.109 120.096 120.200 0.008 0.000 2.077 142 E HA -0.115 4.235 4.350 0.000 0.000 0.193 142 E C 2.434 179.058 176.600 0.040 0.000 0.989 142 E CA 0.979 57.393 56.400 0.023 0.000 0.800 142 E CB -0.178 29.527 29.700 0.008 0.000 0.746 142 E HN 0.333 nan 8.360 nan 0.000 0.452 143 L N 0.928 122.174 121.223 0.037 0.000 2.093 143 L HA -0.018 4.322 4.340 0.000 0.000 0.208 143 L C 2.291 179.200 176.870 0.065 0.000 1.085 143 L CA 2.088 56.953 54.840 0.042 0.000 0.755 143 L CB -0.665 41.415 42.059 0.035 0.000 0.904 143 L HN 0.132 nan 8.230 nan 0.000 0.435 144 A N -0.477 122.397 122.820 0.091 0.000 1.972 144 A HA -0.050 4.270 4.320 0.000 0.000 0.219 144 A C 2.415 180.120 177.584 0.203 0.000 1.169 144 A CA 1.573 53.701 52.037 0.151 0.000 0.635 144 A CB -1.011 18.103 19.000 0.191 0.000 0.810 144 A HN 0.566 nan 8.150 nan 0.000 0.446 145 A N 0.131 123.068 122.820 0.196 0.000 1.968 145 A HA -0.143 4.177 4.320 0.000 0.000 0.217 145 A C 1.840 179.469 177.584 0.074 0.000 1.169 145 A CA 1.514 53.663 52.037 0.187 0.000 0.638 145 A CB -0.681 18.420 19.000 0.169 0.000 0.812 145 A HN 0.705 nan 8.150 nan 0.000 0.446 146 N N -0.281 118.453 118.700 0.057 0.000 2.270 146 N HA -0.002 4.738 4.740 0.000 0.000 0.181 146 N C 1.555 177.076 175.510 0.019 0.000 1.016 146 N CA 1.133 54.202 53.050 0.031 0.000 0.870 146 N CB -0.201 38.302 38.487 0.027 0.000 0.979 146 N HN 0.479 nan 8.380 nan 0.000 0.431 147 I N 0.924 121.508 120.570 0.023 0.000 2.163 147 I HA -0.229 3.941 4.170 0.000 0.000 0.240 147 I C 2.606 178.710 176.117 -0.022 0.000 1.081 147 I CA 0.871 62.176 61.300 0.008 0.000 1.353 147 I CB -0.247 37.764 38.000 0.018 0.000 1.054 147 I HN 0.132 nan 8.210 nan 0.000 0.407 148 R N 1.649 122.113 120.500 -0.059 0.000 2.117 148 R HA -0.201 4.139 4.340 0.000 0.000 0.243 148 R C 2.215 178.463 176.300 -0.087 0.000 1.143 148 R CA 1.730 57.745 56.100 -0.141 0.000 0.968 148 R CB -0.276 29.813 30.300 -0.351 0.000 0.863 148 R HN 0.362 nan 8.270 nan 0.000 0.444 149 A N 0.301 123.093 122.820 -0.045 0.000 2.178 149 A HA -0.039 4.281 4.320 0.000 0.000 0.218 149 A C 2.135 179.726 177.584 0.011 0.000 1.157 149 A CA 1.109 53.137 52.037 -0.015 0.000 0.689 149 A CB -0.224 18.776 19.000 0.000 0.000 0.787 149 A HN 0.243 nan 8.150 nan 0.000 0.465 150 V N -0.937 118.987 119.914 0.018 0.000 2.343 150 V HA -0.095 4.025 4.120 0.000 0.000 0.247 150 V C 1.536 177.702 176.094 0.120 0.000 1.051 150 V CA 2.041 64.379 62.300 0.064 0.000 1.036 150 V CB -0.520 31.339 31.823 0.061 0.000 0.654 150 V HN 0.683 nan 8.190 nan 0.000 0.451 151 R N -0.180 120.348 120.500 0.048 0.000 3.179 151 R HA 0.264 4.604 4.340 0.000 0.000 0.231 151 R C -3.075 173.220 176.300 -0.008 0.000 1.796 151 R CA -1.201 54.922 56.100 0.039 0.000 1.233 151 R CB 1.502 31.763 30.300 -0.064 0.000 1.545 151 R HN 0.178 nan 8.270 nan 0.000 0.552 152 P HA 0.155 nan 4.420 nan 0.000 0.271 152 P C -2.578 174.711 177.300 -0.019 0.000 1.233 152 P CA -1.251 61.824 63.100 -0.040 0.000 0.789 152 P CB 0.198 31.877 31.700 -0.036 0.000 0.951 153 P HA 0.049 nan 4.420 nan 0.000 0.263 153 P C -0.591 176.692 177.300 -0.029 0.000 1.195 153 P CA 0.271 63.357 63.100 -0.022 0.000 0.762 153 P CB -0.033 31.644 31.700 -0.038 0.000 0.799 154 E N 6.149 126.339 120.200 -0.018 0.000 2.249 154 E HA 0.216 4.566 4.350 0.000 0.000 0.280 154 E C -1.789 174.739 176.600 -0.120 0.000 1.016 154 E CA -2.303 54.069 56.400 -0.047 0.000 0.830 154 E CB -0.093 29.621 29.700 0.023 0.000 1.081 154 E HN 0.267 nan 8.360 nan 0.000 0.395 155 P HA -0.233 nan 4.420 nan 0.000 0.217 155 P C 0.304 177.370 177.300 -0.389 0.000 1.148 155 P CA 1.500 64.366 63.100 -0.390 0.000 0.828 155 P CB -0.013 31.343 31.700 -0.573 0.000 0.783 156 Y N -0.037 120.261 120.300 -0.004 0.000 2.365 156 Y HA 0.079 4.629 4.550 0.000 0.000 0.293 156 Y C 2.466 178.357 175.900 -0.015 0.000 1.119 156 Y CA 1.048 59.144 58.100 -0.008 0.000 1.203 156 Y CB -0.412 38.044 38.460 -0.007 0.000 1.026 156 Y HN -0.090 nan 8.280 nan 0.000 0.549 157 K N -1.266 119.185 120.400 0.085 0.000 2.517 157 K HA 0.332 4.652 4.320 0.000 0.000 0.210 157 K C 0.893 177.487 176.600 -0.009 0.000 1.166 157 K CA 0.567 56.874 56.287 0.033 0.000 1.030 157 K CB 0.921 33.437 32.500 0.027 0.000 0.974 157 K HN 0.132 nan 8.250 nan 0.000 0.585 158 G N 1.674 110.462 108.800 -0.020 0.000 2.153 158 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 158 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 158 G C -0.355 174.531 174.900 -0.024 0.000 0.994 158 G CA 0.511 45.595 45.100 -0.027 0.000 0.698 158 G HN 0.215 nan 8.290 nan 0.000 0.521 159 K N 0.135 120.520 120.400 -0.025 0.000 2.202 159 K HA 0.563 4.883 4.320 0.000 0.000 0.264 159 K C 0.919 177.570 176.600 0.084 0.000 1.010 159 K CA 0.652 56.922 56.287 -0.028 0.000 0.940 159 K CB 1.124 33.557 32.500 -0.112 0.000 0.983 159 K HN 1.227 nan 8.250 nan 0.000 0.475 160 G N 1.241 110.167 108.800 0.211 0.000 2.280 160 G HA2 -0.044 3.916 3.960 0.000 0.000 0.277 160 G HA3 -0.044 3.916 3.960 0.000 0.000 0.277 160 G C -1.283 173.673 174.900 0.094 0.000 1.288 160 G CA -1.048 44.154 45.100 0.170 0.000 1.075 160 G HN 0.466 nan 8.290 nan 0.000 0.480 161 I N 1.439 122.009 120.570 -0.001 0.000 2.377 161 I HA 0.669 4.839 4.170 0.000 0.000 0.293 161 I C 0.583 176.638 176.117 -0.103 0.000 0.987 161 I CA -0.812 60.463 61.300 -0.041 0.000 1.185 161 I CB 1.918 39.877 38.000 -0.069 0.000 1.341 161 I HN 0.830 nan 8.210 nan 0.000 0.455 162 R N 3.937 124.376 120.500 -0.101 0.000 2.808 162 R HA 0.530 4.870 4.340 0.000 0.000 0.272 162 R C -1.555 174.672 176.300 -0.123 0.000 0.995 162 R CA -0.894 55.114 56.100 -0.154 0.000 0.917 162 R CB 1.042 31.310 30.300 -0.053 0.000 1.217 162 R HN 0.245 nan 8.270 nan 0.000 0.471 163 Y N 1.065 121.373 120.300 0.013 0.000 2.426 163 Y HA -0.044 4.506 4.550 0.000 0.000 0.344 163 Y C 2.014 177.921 175.900 0.013 0.000 1.256 163 Y CA 0.158 58.265 58.100 0.012 0.000 1.451 163 Y CB 0.510 38.975 38.460 0.010 0.000 1.342 163 Y HN 0.873 nan 8.280 nan 0.000 0.600 164 E N 1.236 121.550 120.200 0.189 0.000 2.065 164 E HA -0.205 4.145 4.350 0.000 0.000 0.201 164 E C 1.452 178.103 176.600 0.084 0.000 1.016 164 E CA 1.514 57.976 56.400 0.103 0.000 0.818 164 E CB -0.398 29.349 29.700 0.079 0.000 0.749 164 E HN 0.933 nan 8.360 nan 0.000 0.453 165 G N 0.814 109.668 108.800 0.089 0.000 3.591 165 G HA2 0.003 3.963 3.960 0.000 0.000 0.282 165 G HA3 0.003 3.963 3.960 0.000 0.000 0.282 165 G C -0.332 174.613 174.900 0.075 0.000 1.238 165 G CA -0.426 44.712 45.100 0.064 0.000 0.993 165 G HN 0.208 nan 8.290 nan 0.000 0.542 166 E N 0.757 121.019 120.200 0.103 0.000 2.265 166 E HA 0.154 4.504 4.350 0.000 0.000 0.272 166 E C -0.083 176.548 176.600 0.052 0.000 1.067 166 E CA -0.468 55.992 56.400 0.100 0.000 0.900 166 E CB 0.468 30.236 29.700 0.114 0.000 1.017 166 E HN 0.152 nan 8.360 nan 0.000 0.431 167 L N 6.560 127.809 121.223 0.044 0.000 2.454 167 L HA 0.149 4.489 4.340 0.000 0.000 0.284 167 L C -0.666 176.214 176.870 0.015 0.000 1.139 167 L CA -0.198 54.656 54.840 0.024 0.000 0.911 167 L CB 0.627 42.699 42.059 0.021 0.000 1.262 167 L HN 0.388 nan 8.230 nan 0.000 0.453 168 V N 6.357 126.275 119.914 0.006 0.000 2.320 168 V HA 0.368 4.488 4.120 0.000 0.000 0.268 168 V C 0.117 176.203 176.094 -0.014 0.000 1.021 168 V CA -0.616 61.679 62.300 -0.008 0.000 0.813 168 V CB 1.148 32.962 31.823 -0.016 0.000 1.054 168 V HN 0.698 nan 8.190 nan 0.000 0.444 169 R N 4.690 125.183 120.500 -0.013 0.000 2.442 169 R HA 0.409 4.749 4.340 0.000 0.000 0.291 169 R C -0.013 176.274 176.300 -0.022 0.000 1.069 169 R CA -0.400 55.692 56.100 -0.012 0.000 1.022 169 R CB 0.605 30.901 30.300 -0.007 0.000 0.976 169 R HN 0.559 nan 8.270 nan 0.000 0.443 170 L N 0.000 121.213 121.223 -0.016 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 170 L CB 0.000 42.060 42.059 0.001 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502