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 1uk4_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCSG DATA SEQUENCE V 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.855 175.800 0.091 0.000 0.967 3 F CA 0.000 58.011 58.000 0.018 0.000 1.383 3 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 4 R N 1.966 122.449 120.500 -0.028 0.000 2.774 4 R HA 0.276 4.617 4.340 0.001 0.000 0.269 4 R C -0.324 176.055 176.300 0.132 0.000 1.068 4 R CA -0.492 55.641 56.100 0.055 0.000 1.180 4 R CB 0.539 30.838 30.300 -0.001 0.000 1.077 4 R HN 0.398 nan 8.270 nan 0.000 0.513 5 K N 2.218 122.714 120.400 0.160 0.000 2.250 5 K HA 0.188 4.508 4.320 0.001 0.000 0.285 5 K C -0.050 176.459 176.600 -0.152 0.000 1.097 5 K CA 0.073 56.327 56.287 -0.054 0.000 0.913 5 K CB 0.700 33.054 32.500 -0.242 0.000 1.179 5 K HN 0.296 nan 8.250 nan 0.000 0.462 6 M N 2.208 121.695 119.600 -0.189 0.000 2.249 6 M HA 0.291 4.771 4.480 0.001 0.000 0.351 6 M C 0.160 176.278 176.300 -0.303 0.000 1.180 6 M CA -0.453 54.720 55.300 -0.211 0.000 1.127 6 M CB 1.550 34.027 32.600 -0.205 0.000 1.546 6 M HN 0.567 nan 8.290 nan 0.000 0.461 7 A N 2.617 125.299 122.820 -0.230 0.000 2.295 7 A HA 0.732 5.052 4.320 0.001 0.000 0.318 7 A C -0.740 176.726 177.584 -0.197 0.000 1.134 7 A CA -0.575 51.319 52.037 -0.237 0.000 0.827 7 A CB 0.434 19.362 19.000 -0.121 0.000 1.136 7 A HN 0.664 nan 8.150 nan 0.000 0.493 8 F N 1.020 120.923 119.950 -0.078 0.000 2.496 8 F HA 0.328 4.855 4.527 0.001 0.000 0.344 8 F C -1.611 174.250 175.800 0.103 0.000 1.155 8 F CA -1.076 56.937 58.000 0.022 0.000 1.302 8 F CB -0.016 39.029 39.000 0.075 0.000 1.159 8 F HN 0.326 nan 8.300 nan 0.000 0.595 9 P HA 0.007 nan 4.420 nan 0.000 0.265 9 P C 0.035 177.480 177.300 0.241 0.000 1.193 9 P CA 0.279 63.497 63.100 0.197 0.000 0.765 9 P CB 0.573 32.358 31.700 0.142 0.000 0.823 10 S N 0.811 116.621 115.700 0.183 0.000 2.556 10 S HA 0.100 4.571 4.470 0.001 0.000 0.216 10 S C 1.944 176.549 174.600 0.008 0.000 0.970 10 S CA 0.277 58.567 58.200 0.151 0.000 0.912 10 S CB -0.670 62.649 63.200 0.198 0.000 0.790 10 S HN 0.475 nan 8.310 nan 0.000 0.504 11 G N 3.087 111.895 108.800 0.014 0.000 2.491 11 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 11 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 11 G C 1.444 176.310 174.900 -0.057 0.000 1.180 11 G CA 0.913 46.005 45.100 -0.012 0.000 0.774 11 G HN 0.586 nan 8.290 nan 0.000 0.562 12 K N -0.125 120.221 120.400 -0.091 0.000 2.211 12 K HA -0.020 4.300 4.320 0.001 0.000 0.204 12 K C 2.402 178.912 176.600 -0.151 0.000 1.047 12 K CA 1.049 57.265 56.287 -0.118 0.000 0.935 12 K CB -0.107 32.309 32.500 -0.139 0.000 0.728 12 K HN 0.310 nan 8.250 nan 0.000 0.452 13 V N 1.190 120.954 119.914 -0.249 0.000 2.725 13 V HA -0.101 4.019 4.120 0.001 0.000 0.247 13 V C 1.779 177.819 176.094 -0.090 0.000 1.058 13 V CA 1.184 63.342 62.300 -0.235 0.000 1.080 13 V CB -0.214 31.227 31.823 -0.636 0.000 0.713 13 V HN 0.262 nan 8.190 nan 0.000 0.465 14 E N 1.187 121.347 120.200 -0.067 0.000 2.110 14 E HA -0.148 4.202 4.350 0.001 0.000 0.193 14 E C 2.165 178.766 176.600 0.001 0.000 0.988 14 E CA 1.271 57.665 56.400 -0.009 0.000 0.804 14 E CB -0.372 29.333 29.700 0.007 0.000 0.745 14 E HN 0.619 nan 8.360 nan 0.000 0.458 15 G N -0.109 108.678 108.800 -0.021 0.000 2.776 15 G HA2 -0.147 3.814 3.960 0.001 0.000 0.209 15 G HA3 -0.147 3.814 3.960 0.001 0.000 0.209 15 G C 0.992 175.873 174.900 -0.031 0.000 1.145 15 G CA 0.248 45.334 45.100 -0.024 0.000 0.791 15 G HN 0.266 nan 8.290 nan 0.000 0.530 16 C N 0.204 119.499 119.300 -0.008 0.000 3.491 16 C HA 0.449 4.910 4.460 0.001 0.000 0.298 16 C C 0.378 175.414 174.990 0.076 0.000 1.424 16 C CA -0.836 58.187 59.018 0.007 0.000 1.772 16 C CB -0.606 27.107 27.740 -0.046 0.000 2.447 16 C HN 0.246 nan 8.230 nan 0.000 0.670 17 M N 2.531 122.174 119.600 0.070 0.000 2.188 17 M HA 0.514 4.995 4.480 0.001 0.000 0.357 17 M C -0.154 176.196 176.300 0.084 0.000 1.204 17 M CA 0.074 55.409 55.300 0.060 0.000 1.095 17 M CB 0.693 33.315 32.600 0.037 0.000 1.604 17 M HN 0.184 nan 8.290 nan 0.000 0.464 18 V N 1.396 121.339 119.914 0.047 0.000 3.102 18 V HA 0.656 4.776 4.120 0.001 0.000 0.312 18 V C -0.845 175.230 176.094 -0.031 0.000 1.135 18 V CA -1.047 61.257 62.300 0.006 0.000 1.022 18 V CB 2.065 33.852 31.823 -0.059 0.000 1.056 18 V HN 0.881 nan 8.190 nan 0.000 0.436 19 Q N 1.034 120.808 119.800 -0.043 0.000 2.290 19 Q HA 0.701 5.041 4.340 0.001 0.000 0.259 19 Q C -1.628 174.332 176.000 -0.066 0.000 0.941 19 Q CA -0.571 55.210 55.803 -0.037 0.000 0.912 19 Q CB 1.933 30.663 28.738 -0.013 0.000 1.244 19 Q HN 0.793 nan 8.270 nan 0.000 0.441 20 V N 3.774 123.651 119.914 -0.062 0.000 2.448 20 V HA 0.468 4.588 4.120 0.001 0.000 0.295 20 V C -0.514 175.570 176.094 -0.017 0.000 1.025 20 V CA -0.537 61.723 62.300 -0.066 0.000 0.859 20 V CB 1.874 33.631 31.823 -0.110 0.000 0.988 20 V HN 0.860 nan 8.190 nan 0.000 0.431 21 T N 3.646 118.205 114.554 0.009 0.000 2.840 21 T HA 0.326 4.677 4.350 0.001 0.000 0.287 21 T C -0.843 173.896 174.700 0.065 0.000 0.991 21 T CA -0.289 61.828 62.100 0.029 0.000 0.964 21 T CB 1.175 70.046 68.868 0.004 0.000 0.954 21 T HN 0.733 nan 8.240 nan 0.000 0.438 22 C N 4.278 123.627 119.300 0.082 0.000 2.356 22 C HA 0.763 5.223 4.460 0.001 0.000 0.324 22 C C 1.327 176.323 174.990 0.010 0.000 1.167 22 C CA 0.955 60.005 59.018 0.052 0.000 1.420 22 C CB -1.294 26.545 27.740 0.165 0.000 2.036 22 C HN 1.256 nan 8.230 nan 0.000 0.435 23 G N 4.815 113.599 108.800 -0.026 0.000 2.543 23 G HA2 -0.292 3.668 3.960 0.001 0.000 0.286 23 G HA3 -0.292 3.668 3.960 0.001 0.000 0.286 23 G C 0.942 175.846 174.900 0.007 0.000 1.153 23 G CA 0.752 45.845 45.100 -0.012 0.000 0.968 23 G HN 1.140 nan 8.290 nan 0.000 0.544 24 T N 0.997 115.563 114.554 0.020 0.000 3.069 24 T HA 0.468 4.819 4.350 0.001 0.000 0.252 24 T C 0.715 175.439 174.700 0.041 0.000 1.053 24 T CA 1.609 63.725 62.100 0.026 0.000 0.964 24 T CB -0.341 68.542 68.868 0.025 0.000 1.005 24 T HN 0.676 nan 8.240 nan 0.000 0.532 25 T N 2.117 116.701 114.554 0.049 0.000 2.795 25 T HA 0.573 4.923 4.350 0.001 0.000 0.282 25 T C -0.572 174.162 174.700 0.056 0.000 0.980 25 T CA -0.334 61.806 62.100 0.067 0.000 1.012 25 T CB 1.601 70.523 68.868 0.091 0.000 0.936 25 T HN 0.092 nan 8.240 nan 0.000 0.457 26 T N 4.217 118.805 114.554 0.058 0.000 2.912 26 T HA 0.742 5.093 4.350 0.001 0.000 0.299 26 T C -1.169 173.557 174.700 0.044 0.000 1.052 26 T CA -0.775 61.351 62.100 0.043 0.000 0.996 26 T CB 1.196 70.091 68.868 0.044 0.000 1.070 26 T HN 0.528 nan 8.240 nan 0.000 0.465 27 L N -0.163 121.067 121.223 0.010 0.000 2.892 27 L HA 0.657 4.997 4.340 0.001 0.000 0.269 27 L C -1.006 175.840 176.870 -0.040 0.000 1.058 27 L CA -1.188 53.648 54.840 -0.006 0.000 0.923 27 L CB 0.500 42.532 42.059 -0.045 0.000 1.518 27 L HN 0.368 nan 8.230 nan 0.000 0.402 28 N N -0.135 118.532 118.700 -0.055 0.000 2.503 28 N HA 0.645 5.386 4.740 0.001 0.000 0.267 28 N C -0.269 175.181 175.510 -0.100 0.000 1.214 28 N CA 0.359 53.370 53.050 -0.064 0.000 0.959 28 N CB 1.505 39.955 38.487 -0.060 0.000 1.142 28 N HN 1.011 nan 8.380 nan 0.000 0.455 29 G N -0.047 108.705 108.800 -0.080 0.000 2.612 29 G HA2 0.496 4.456 3.960 0.001 0.000 0.298 29 G HA3 0.496 4.456 3.960 0.001 0.000 0.298 29 G C -1.510 173.363 174.900 -0.044 0.000 1.336 29 G CA -0.469 44.577 45.100 -0.090 0.000 0.953 29 G HN 0.376 nan 8.290 nan 0.000 0.482 30 L N 1.526 122.727 121.223 -0.037 0.000 2.265 30 L HA 0.676 5.017 4.340 0.001 0.000 0.289 30 L C -1.203 175.743 176.870 0.127 0.000 1.033 30 L CA -0.988 53.829 54.840 -0.037 0.000 0.814 30 L CB 0.995 42.911 42.059 -0.239 0.000 1.203 30 L HN 0.570 nan 8.230 nan 0.000 0.423 31 W N 8.071 129.310 121.300 -0.102 0.000 2.288 31 W HA 0.533 5.194 4.660 0.001 0.000 0.325 31 W C -1.795 174.667 176.519 -0.095 0.000 1.019 31 W CA -1.352 55.946 57.345 -0.078 0.000 1.403 31 W CB 0.516 29.931 29.460 -0.075 0.000 1.226 31 W HN 0.333 nan 8.180 nan 0.000 0.391 32 L N 8.306 129.570 121.223 0.067 0.000 2.319 32 L HA 0.265 4.606 4.340 0.001 0.000 0.281 32 L C 0.461 177.309 176.870 -0.038 0.000 1.005 32 L CA -0.630 54.107 54.840 -0.171 0.000 0.828 32 L CB 1.315 43.137 42.059 -0.394 0.000 1.227 32 L HN 0.425 nan 8.230 nan 0.000 0.415 33 D N 1.769 122.079 120.400 -0.149 0.000 3.528 33 D HA -0.265 4.375 4.640 0.001 0.000 0.163 33 D C 0.282 176.633 176.300 0.084 0.000 1.069 33 D CA 1.928 55.904 54.000 -0.040 0.000 1.082 33 D CB -0.225 40.614 40.800 0.065 0.000 0.538 33 D HN 0.903 nan 8.370 nan 0.000 0.579 34 D N 0.838 121.321 120.400 0.139 0.000 2.561 34 D HA 0.225 4.866 4.640 0.001 0.000 0.232 34 D C -0.384 175.992 176.300 0.125 0.000 1.198 34 D CA 0.046 54.160 54.000 0.190 0.000 0.826 34 D CB -0.127 40.736 40.800 0.105 0.000 0.992 34 D HN 0.166 nan 8.370 nan 0.000 0.490 35 T N -0.935 113.708 114.554 0.149 0.000 2.916 35 T HA 0.487 4.838 4.350 0.001 0.000 0.305 35 T C -0.850 173.821 174.700 -0.050 0.000 1.119 35 T CA -0.663 61.394 62.100 -0.071 0.000 1.008 35 T CB 2.482 71.205 68.868 -0.242 0.000 1.129 35 T HN -0.121 nan 8.240 nan 0.000 0.480 36 V N 2.947 122.695 119.914 -0.275 0.000 2.531 36 V HA 0.502 4.623 4.120 0.001 0.000 0.301 36 V C -1.431 174.442 176.094 -0.368 0.000 1.034 36 V CA -0.882 61.298 62.300 -0.200 0.000 0.865 36 V CB 1.195 32.869 31.823 -0.247 0.000 0.995 36 V HN 0.849 nan 8.190 nan 0.000 0.424 37 Y N 3.609 123.822 120.300 -0.147 0.000 2.387 37 Y HA 0.734 5.284 4.550 0.001 0.000 0.336 37 Y C 0.436 176.196 175.900 -0.233 0.000 1.067 37 Y CA -0.630 57.356 58.100 -0.189 0.000 1.114 37 Y CB 1.858 40.195 38.460 -0.205 0.000 1.208 37 Y HN 0.859 nan 8.280 nan 0.000 0.458 38 C N 0.926 120.152 119.300 -0.125 0.000 3.307 38 C HA 0.612 5.072 4.460 0.001 0.000 0.333 38 C C -3.128 171.696 174.990 -0.276 0.000 1.291 38 C CA -2.688 56.198 59.018 -0.221 0.000 1.273 38 C CB 1.608 29.208 27.740 -0.233 0.000 1.580 38 C HN 0.513 nan 8.230 nan 0.000 0.481 39 P HA 0.207 nan 4.420 nan 0.000 0.265 39 P C 0.826 177.914 177.300 -0.352 0.000 1.193 39 P CA 0.110 62.923 63.100 -0.478 0.000 0.765 39 P CB 0.492 31.661 31.700 -0.884 0.000 0.823 40 R N 4.396 124.766 120.500 -0.216 0.000 2.152 40 R HA -0.170 4.170 4.340 0.001 0.000 0.232 40 R C 1.577 177.783 176.300 -0.157 0.000 1.117 40 R CA 1.386 57.346 56.100 -0.234 0.000 0.981 40 R CB -1.037 29.046 30.300 -0.361 0.000 0.870 40 R HN 0.616 nan 8.270 nan 0.000 0.451 41 H N 0.529 119.572 119.070 -0.045 0.000 2.573 41 H HA 0.028 4.584 4.556 0.001 0.000 0.279 41 H C 1.382 176.800 175.328 0.150 0.000 1.066 41 H CA 0.641 56.806 56.048 0.194 0.000 1.179 41 H CB 0.076 29.986 29.762 0.246 0.000 1.303 41 H HN 0.188 nan 8.280 nan 0.000 0.626 42 V N 2.014 121.883 119.914 -0.075 0.000 2.871 42 V HA -0.112 4.008 4.120 0.001 0.000 0.256 42 V C 2.002 178.183 176.094 0.145 0.000 1.082 42 V CA 0.929 63.225 62.300 -0.007 0.000 1.105 42 V CB -0.508 31.276 31.823 -0.067 0.000 0.713 42 V HN 0.612 nan 8.190 nan 0.000 0.473 43 I N -1.959 118.736 120.570 0.208 0.000 3.764 43 I HA 0.275 4.445 4.170 0.001 0.000 0.312 43 I C 0.265 176.496 176.117 0.189 0.000 1.340 43 I CA -0.332 61.098 61.300 0.217 0.000 1.195 43 I CB -1.063 37.097 38.000 0.266 0.000 1.068 43 I HN 0.153 nan 8.210 nan 0.000 0.421 44 C N 0.759 120.179 119.300 0.200 0.000 2.771 44 C HA 0.726 5.186 4.460 0.001 0.000 0.333 44 C C 0.816 175.875 174.990 0.116 0.000 1.267 44 C CA -0.185 58.929 59.018 0.161 0.000 1.721 44 C CB 1.959 29.826 27.740 0.213 0.000 2.222 44 C HN 0.626 nan 8.230 nan 0.000 0.485 45 T N -1.512 113.088 114.554 0.076 0.000 3.428 45 T HA 0.578 4.928 4.350 0.001 0.000 0.301 45 T C 0.311 175.035 174.700 0.039 0.000 1.323 45 T CA 0.561 62.695 62.100 0.057 0.000 1.647 45 T CB 0.521 69.412 68.868 0.039 0.000 0.871 45 T HN 2.022 nan 8.240 nan 0.000 0.627 46 A N 2.318 125.163 122.820 0.043 0.000 3.669 46 A HA -0.361 3.959 4.320 0.001 0.000 0.348 46 A C 1.903 179.491 177.584 0.007 0.000 1.734 46 A CA 1.715 53.765 52.037 0.023 0.000 0.908 46 A CB -2.090 16.922 19.000 0.021 0.000 1.468 46 A HN 0.614 nan 8.150 nan 0.000 0.604 47 E N 0.070 120.272 120.200 0.003 0.000 2.169 47 E HA -0.265 4.086 4.350 0.001 0.000 0.202 47 E C 1.631 178.219 176.600 -0.021 0.000 1.016 47 E CA 1.891 58.286 56.400 -0.008 0.000 0.817 47 E CB -0.560 29.136 29.700 -0.006 0.000 0.736 47 E HN 0.747 nan 8.360 nan 0.000 0.462 48 D N -0.250 120.137 120.400 -0.022 0.000 2.097 48 D HA -0.171 4.469 4.640 0.001 0.000 0.195 48 D C 2.032 178.283 176.300 -0.081 0.000 0.989 48 D CA 0.830 54.797 54.000 -0.055 0.000 0.827 48 D CB -0.205 40.566 40.800 -0.049 0.000 0.966 48 D HN 0.197 nan 8.370 nan 0.000 0.456 49 M N 0.624 120.197 119.600 -0.045 0.000 2.146 49 M HA -0.214 4.266 4.480 0.001 0.000 0.251 49 M C 2.263 178.534 176.300 -0.049 0.000 1.083 49 M CA 0.958 56.236 55.300 -0.037 0.000 1.076 49 M CB -0.980 31.613 32.600 -0.011 0.000 1.332 49 M HN 0.118 nan 8.290 nan 0.000 0.400 50 L N -0.621 120.577 121.223 -0.042 0.000 2.064 50 L HA -0.208 4.132 4.340 0.001 0.000 0.216 50 L C 1.179 178.021 176.870 -0.047 0.000 1.077 50 L CA 1.802 56.620 54.840 -0.037 0.000 0.766 50 L CB -1.086 40.954 42.059 -0.031 0.000 0.890 50 L HN 0.633 nan 8.230 nan 0.000 0.435 51 N N -1.070 117.585 118.700 -0.074 0.000 3.054 51 N HA 0.053 4.794 4.740 0.001 0.000 0.182 51 N C -2.645 172.780 175.510 -0.141 0.000 1.267 51 N CA -0.567 52.432 53.050 -0.086 0.000 1.495 51 N CB 0.823 39.277 38.487 -0.055 0.000 1.612 51 N HN -0.043 nan 8.380 nan 0.000 0.625 52 P HA 0.075 nan 4.420 nan 0.000 0.276 52 P C -1.070 175.986 177.300 -0.407 0.000 1.230 52 P CA -0.097 62.791 63.100 -0.354 0.000 0.776 52 P CB 0.848 32.233 31.700 -0.526 0.000 0.888 53 N N 3.091 121.655 118.700 -0.226 0.000 2.602 53 N HA 0.034 4.774 4.740 0.001 0.000 0.238 53 N C 0.782 176.246 175.510 -0.078 0.000 1.084 53 N CA -0.229 52.751 53.050 -0.116 0.000 0.952 53 N CB -0.027 38.433 38.487 -0.045 0.000 1.244 53 N HN 0.313 nan 8.380 nan 0.000 0.512 54 Y N 2.388 122.713 120.300 0.043 0.000 2.053 54 Y HA -0.299 4.251 4.550 0.001 0.000 0.277 54 Y C 1.868 177.796 175.900 0.046 0.000 1.159 54 Y CA 1.574 59.706 58.100 0.055 0.000 1.125 54 Y CB 0.050 38.548 38.460 0.064 0.000 0.969 54 Y HN 0.487 nan 8.280 nan 0.000 0.492 55 E N 0.085 120.408 120.200 0.205 0.000 2.113 55 E HA -0.297 4.054 4.350 0.001 0.000 0.210 55 E C 1.669 178.320 176.600 0.086 0.000 1.040 55 E CA 2.021 58.490 56.400 0.115 0.000 0.847 55 E CB -0.494 29.253 29.700 0.078 0.000 0.755 55 E HN 0.452 nan 8.360 nan 0.000 0.459 56 D N -0.815 119.624 120.400 0.065 0.000 2.277 56 D HA -0.004 4.636 4.640 0.001 0.000 0.208 56 D C 1.551 177.881 176.300 0.050 0.000 0.962 56 D CA 0.323 54.349 54.000 0.044 0.000 0.865 56 D CB 0.083 40.896 40.800 0.022 0.000 0.939 56 D HN 0.103 nan 8.370 nan 0.000 0.510 57 L N -0.147 121.116 121.223 0.067 0.000 2.418 57 L HA 0.067 4.407 4.340 0.001 0.000 0.218 57 L C 1.700 178.634 176.870 0.108 0.000 1.125 57 L CA 0.236 55.119 54.840 0.071 0.000 0.835 57 L CB 0.143 42.241 42.059 0.066 0.000 0.953 57 L HN 0.155 nan 8.230 nan 0.000 0.454 58 L N -0.705 120.600 121.223 0.136 0.000 2.249 58 L HA -0.036 4.304 4.340 0.001 0.000 0.207 58 L C 2.126 179.083 176.870 0.145 0.000 1.090 58 L CA 1.160 56.102 54.840 0.170 0.000 0.802 58 L CB -0.176 41.983 42.059 0.166 0.000 0.947 58 L HN 0.043 nan 8.230 nan 0.000 0.453 59 I N -0.033 120.594 120.570 0.095 0.000 2.423 59 I HA -0.254 3.916 4.170 0.001 0.000 0.254 59 I C 2.307 178.468 176.117 0.074 0.000 1.151 59 I CA 1.303 62.649 61.300 0.076 0.000 1.421 59 I CB -1.282 36.746 38.000 0.047 0.000 1.079 59 I HN 0.354 nan 8.210 nan 0.000 0.431 60 R N 0.267 120.801 120.500 0.057 0.000 2.297 60 R HA 0.032 4.372 4.340 0.001 0.000 0.197 60 R C 0.450 176.754 176.300 0.007 0.000 0.943 60 R CA 0.098 56.215 56.100 0.027 0.000 1.038 60 R CB 0.271 30.579 30.300 0.013 0.000 0.957 60 R HN 0.184 nan 8.270 nan 0.000 0.484 61 K N 1.225 121.646 120.400 0.034 0.000 2.098 61 K HA 0.211 4.531 4.320 0.001 0.000 0.261 61 K C 0.179 176.737 176.600 -0.071 0.000 0.987 61 K CA -0.125 56.121 56.287 -0.068 0.000 0.916 61 K CB 1.829 34.284 32.500 -0.075 0.000 1.039 61 K HN 0.000 nan 8.250 nan 0.000 0.455 62 S N 0.391 115.934 115.700 -0.262 0.000 2.599 62 S HA 0.310 4.781 4.470 0.001 0.000 0.287 62 S C 0.611 174.982 174.600 -0.381 0.000 1.105 62 S CA -0.792 57.248 58.200 -0.267 0.000 0.899 62 S CB 1.203 64.332 63.200 -0.118 0.000 1.100 62 S HN 0.428 nan 8.310 nan 0.000 0.482 63 N N 1.345 119.867 118.700 -0.297 0.000 2.132 63 N HA -0.205 4.535 4.740 0.001 0.000 0.191 63 N C 1.339 176.820 175.510 -0.048 0.000 1.015 63 N CA 1.769 54.752 53.050 -0.112 0.000 0.864 63 N CB -0.890 37.570 38.487 -0.045 0.000 1.006 63 N HN 0.813 nan 8.380 nan 0.000 0.430 64 H N 0.521 119.505 119.070 -0.142 0.000 2.546 64 H HA 0.172 4.728 4.556 0.001 0.000 0.277 64 H C 1.019 176.235 175.328 -0.185 0.000 1.004 64 H CA 0.599 56.575 56.048 -0.120 0.000 1.231 64 H CB 0.352 30.055 29.762 -0.098 0.000 1.382 64 H HN 0.090 nan 8.280 nan 0.000 0.580 65 S N 0.103 115.644 115.700 -0.265 0.000 2.474 65 S HA -0.025 4.446 4.470 0.001 0.000 0.235 65 S C -0.085 174.173 174.600 -0.570 0.000 0.997 65 S CA 0.351 58.279 58.200 -0.453 0.000 0.949 65 S CB -0.130 62.651 63.200 -0.698 0.000 0.766 65 S HN 0.164 nan 8.310 nan 0.000 0.517 66 F N 0.989 120.846 119.950 -0.155 0.000 2.427 66 F HA 0.544 5.071 4.527 0.001 0.000 0.346 66 F C -0.280 175.399 175.800 -0.201 0.000 1.120 66 F CA -1.503 56.402 58.000 -0.158 0.000 1.033 66 F CB 1.142 40.051 39.000 -0.151 0.000 1.126 66 F HN -0.126 nan 8.300 nan 0.000 0.462 67 L N 5.336 126.568 121.223 0.015 0.000 2.335 67 L HA 0.574 4.914 4.340 0.001 0.000 0.268 67 L C -1.097 175.729 176.870 -0.074 0.000 1.037 67 L CA -0.365 54.429 54.840 -0.077 0.000 0.895 67 L CB 0.467 42.471 42.059 -0.092 0.000 1.266 67 L HN 0.346 nan 8.230 nan 0.000 0.439 68 V N 4.479 124.321 119.914 -0.119 0.000 2.498 68 V HA 0.412 4.532 4.120 0.001 0.000 0.279 68 V C 0.110 176.092 176.094 -0.187 0.000 1.048 68 V CA -0.270 61.924 62.300 -0.177 0.000 0.967 68 V CB 1.182 32.841 31.823 -0.273 0.000 0.988 68 V HN 0.731 nan 8.190 nan 0.000 0.473 69 Q N 2.436 122.140 119.800 -0.161 0.000 2.323 69 Q HA 0.738 5.078 4.340 0.001 0.000 0.271 69 Q C -0.901 175.032 176.000 -0.111 0.000 1.048 69 Q CA -0.618 55.108 55.803 -0.129 0.000 0.792 69 Q CB 2.435 31.130 28.738 -0.072 0.000 1.280 69 Q HN 0.883 nan 8.270 nan 0.000 0.441 70 A N 2.161 124.923 122.820 -0.096 0.000 2.323 70 A HA 0.791 5.112 4.320 0.001 0.000 0.305 70 A C 0.403 178.006 177.584 0.032 0.000 1.275 70 A CA 0.317 52.352 52.037 -0.003 0.000 0.804 70 A CB 0.492 19.524 19.000 0.053 0.000 1.152 70 A HN 0.941 nan 8.150 nan 0.000 0.487 71 G N 3.068 111.892 108.800 0.039 0.000 2.550 71 G HA2 -0.354 3.607 3.960 0.001 0.000 0.277 71 G HA3 -0.354 3.607 3.960 0.001 0.000 0.277 71 G C 0.833 175.744 174.900 0.018 0.000 1.190 71 G CA 0.625 45.748 45.100 0.038 0.000 0.971 71 G HN 1.431 nan 8.290 nan 0.000 0.559 72 N N 0.148 118.859 118.700 0.018 0.000 2.409 72 N HA 0.084 4.824 4.740 0.001 0.000 0.174 72 N C 1.259 176.767 175.510 -0.004 0.000 1.037 72 N CA 1.239 54.294 53.050 0.007 0.000 0.898 72 N CB -0.486 38.008 38.487 0.011 0.000 1.010 72 N HN 0.778 nan 8.380 nan 0.000 0.445 73 V N 1.599 121.514 119.914 0.002 0.000 2.901 73 V HA -0.058 4.062 4.120 0.001 0.000 0.307 73 V C 0.567 176.633 176.094 -0.046 0.000 1.084 73 V CA 0.129 62.423 62.300 -0.009 0.000 1.184 73 V CB 0.352 32.184 31.823 0.014 0.000 0.941 73 V HN 0.378 nan 8.190 nan 0.000 0.493 74 Q N 3.176 122.941 119.800 -0.058 0.000 2.293 74 Q HA 0.521 4.861 4.340 0.001 0.000 0.261 74 Q C -1.219 174.705 176.000 -0.127 0.000 0.960 74 Q CA -0.695 55.051 55.803 -0.094 0.000 0.882 74 Q CB 1.516 30.209 28.738 -0.075 0.000 1.275 74 Q HN 0.712 nan 8.270 nan 0.000 0.445 75 L N 4.653 125.754 121.223 -0.203 0.000 2.255 75 L HA 0.418 4.759 4.340 0.001 0.000 0.289 75 L C 0.040 176.791 176.870 -0.199 0.000 1.046 75 L CA -0.424 54.258 54.840 -0.264 0.000 0.816 75 L CB 0.930 42.680 42.059 -0.516 0.000 1.197 75 L HN 0.596 nan 8.230 nan 0.000 0.427 76 R N 3.778 124.200 120.500 -0.131 0.000 2.404 76 R HA 0.167 4.507 4.340 0.001 0.000 0.315 76 R C -0.656 175.588 176.300 -0.093 0.000 1.032 76 R CA -0.278 55.767 56.100 -0.092 0.000 0.992 76 R CB 0.947 31.218 30.300 -0.048 0.000 0.959 76 R HN 0.423 nan 8.270 nan 0.000 0.428 77 V N 7.963 127.827 119.914 -0.084 0.000 2.461 77 V HA 0.239 4.359 4.120 0.001 0.000 0.275 77 V C 0.616 176.695 176.094 -0.026 0.000 1.047 77 V CA -0.297 61.962 62.300 -0.068 0.000 0.955 77 V CB 0.841 32.636 31.823 -0.047 0.000 0.988 77 V HN 0.886 nan 8.190 nan 0.000 0.471 78 I N 4.560 125.119 120.570 -0.018 0.000 3.762 78 I HA 0.825 4.995 4.170 0.001 0.000 0.333 78 I C 0.302 176.439 176.117 0.033 0.000 1.566 78 I CA 0.016 61.320 61.300 0.008 0.000 1.129 78 I CB 0.134 38.138 38.000 0.006 0.000 1.218 78 I HN 0.802 nan 8.210 nan 0.000 0.456 79 G N 1.809 110.641 108.800 0.053 0.000 2.384 79 G HA2 0.431 4.391 3.960 0.001 0.000 0.300 79 G HA3 0.431 4.391 3.960 0.001 0.000 0.300 79 G C -1.840 173.171 174.900 0.186 0.000 1.582 79 G CA -0.582 44.596 45.100 0.128 0.000 0.875 79 G HN 0.604 nan 8.290 nan 0.000 0.628 80 H N -1.428 117.636 119.070 -0.010 0.000 3.086 80 H HA 0.861 5.417 4.556 0.001 0.000 0.353 80 H C -0.525 174.789 175.328 -0.023 0.000 1.134 80 H CA -0.645 55.378 56.048 -0.042 0.000 1.248 80 H CB 1.288 31.085 29.762 0.059 0.000 1.878 80 H HN 1.321 nan 8.280 nan 0.000 0.527 81 S N 2.914 118.529 115.700 -0.142 0.000 2.720 81 S HA 0.698 5.169 4.470 0.001 0.000 0.287 81 S C -0.690 173.838 174.600 -0.119 0.000 1.168 81 S CA -1.085 57.014 58.200 -0.169 0.000 0.832 81 S CB 2.678 65.811 63.200 -0.113 0.000 1.166 81 S HN 0.766 nan 8.310 nan 0.000 0.493 82 M N 1.360 120.907 119.600 -0.090 0.000 2.395 82 M HA 0.485 4.965 4.480 0.001 0.000 0.307 82 M C -1.730 174.540 176.300 -0.051 0.000 1.091 82 M CA -0.255 55.004 55.300 -0.069 0.000 0.919 82 M CB 2.067 34.639 32.600 -0.047 0.000 1.662 82 M HN 0.910 nan 8.290 nan 0.000 0.440 83 Q N 4.819 124.591 119.800 -0.048 0.000 2.394 83 Q HA 0.331 4.671 4.340 0.001 0.000 0.261 83 Q C -0.548 175.423 176.000 -0.048 0.000 1.023 83 Q CA -0.433 55.353 55.803 -0.028 0.000 0.720 83 Q CB 0.782 29.523 28.738 0.005 0.000 1.241 83 Q HN 1.026 nan 8.270 nan 0.000 0.483 84 N N 1.259 119.933 118.700 -0.043 0.000 1.188 84 N HA -0.300 4.440 4.740 0.001 0.000 0.128 84 N C 0.263 175.726 175.510 -0.079 0.000 0.759 84 N CA 1.723 54.743 53.050 -0.050 0.000 0.905 84 N CB -1.279 37.169 38.487 -0.065 0.000 1.156 84 N HN 0.700 nan 8.380 nan 0.000 0.553 85 C N 1.542 120.776 119.300 -0.111 0.000 2.573 85 C HA 0.342 4.802 4.460 0.001 0.000 0.273 85 C C 1.317 176.233 174.990 -0.122 0.000 1.346 85 C CA -0.309 58.620 59.018 -0.148 0.000 1.702 85 C CB -1.714 25.899 27.740 -0.212 0.000 1.751 85 C HN 0.162 nan 8.230 nan 0.000 0.583 86 L N 0.147 121.306 121.223 -0.106 0.000 2.331 86 L HA 0.623 4.963 4.340 0.001 0.000 0.268 86 L C -0.490 176.318 176.870 -0.103 0.000 1.015 86 L CA -0.752 54.039 54.840 -0.081 0.000 0.807 86 L CB 1.280 43.311 42.059 -0.047 0.000 1.293 86 L HN -0.064 nan 8.230 nan 0.000 0.451 87 L N 1.426 122.571 121.223 -0.129 0.000 2.356 87 L HA 0.442 4.782 4.340 0.001 0.000 0.277 87 L C -0.764 175.976 176.870 -0.216 0.000 0.996 87 L CA -0.108 54.628 54.840 -0.174 0.000 0.822 87 L CB 1.456 43.375 42.059 -0.234 0.000 1.256 87 L HN 0.411 nan 8.230 nan 0.000 0.413 88 R N 6.077 126.443 120.500 -0.223 0.000 2.239 88 R HA 0.558 4.898 4.340 0.001 0.000 0.332 88 R C -1.260 174.863 176.300 -0.295 0.000 0.988 88 R CA -0.500 55.403 56.100 -0.328 0.000 0.859 88 R CB 0.863 31.011 30.300 -0.253 0.000 1.148 88 R HN 0.550 nan 8.270 nan 0.000 0.482 89 L N 3.682 124.691 121.223 -0.356 0.000 2.265 89 L HA 0.385 4.726 4.340 0.001 0.000 0.289 89 L C 0.246 176.981 176.870 -0.224 0.000 1.033 89 L CA -0.591 54.076 54.840 -0.288 0.000 0.814 89 L CB 1.203 43.031 42.059 -0.385 0.000 1.203 89 L HN 0.353 nan 8.230 nan 0.000 0.423 90 K N 2.533 122.854 120.400 -0.132 0.000 2.237 90 K HA 0.506 4.826 4.320 0.001 0.000 0.270 90 K C -0.508 176.043 176.600 -0.081 0.000 1.015 90 K CA -0.376 55.859 56.287 -0.086 0.000 0.949 90 K CB 1.650 34.127 32.500 -0.038 0.000 0.976 90 K HN 0.436 nan 8.250 nan 0.000 0.472 91 V N -0.905 118.977 119.914 -0.053 0.000 2.914 91 V HA 0.217 4.337 4.120 0.001 0.000 0.314 91 V C 0.460 176.556 176.094 0.004 0.000 1.084 91 V CA -0.878 61.383 62.300 -0.065 0.000 0.963 91 V CB 1.832 33.557 31.823 -0.164 0.000 1.025 91 V HN 0.893 nan 8.190 nan 0.000 0.432 92 D N 0.403 120.800 120.400 -0.005 0.000 2.371 92 D HA 0.003 4.644 4.640 0.001 0.000 0.234 92 D C 0.336 176.673 176.300 0.063 0.000 1.049 92 D CA 0.393 54.407 54.000 0.023 0.000 0.907 92 D CB 0.118 40.923 40.800 0.008 0.000 0.891 92 D HN 0.658 nan 8.370 nan 0.000 0.531 93 T N -0.212 114.411 114.554 0.116 0.000 2.921 93 T HA 0.269 4.620 4.350 0.001 0.000 0.297 93 T C -0.953 173.971 174.700 0.373 0.000 1.013 93 T CA -0.729 61.500 62.100 0.215 0.000 0.990 93 T CB 1.978 70.993 68.868 0.246 0.000 1.023 93 T HN -0.032 nan 8.240 nan 0.000 0.447 94 S N 2.691 118.521 115.700 0.217 0.000 2.513 94 S HA 0.245 4.715 4.470 0.001 0.000 0.276 94 S C 0.290 174.825 174.600 -0.109 0.000 1.254 94 S CA -0.678 57.585 58.200 0.105 0.000 1.053 94 S CB 0.066 63.282 63.200 0.027 0.000 0.958 94 S HN 0.615 nan 8.310 nan 0.000 0.491 95 N N 5.469 123.818 118.700 -0.584 0.000 2.429 95 N HA 0.156 4.896 4.740 0.001 0.000 0.271 95 N C -1.903 173.277 175.510 -0.548 0.000 1.272 95 N CA -1.644 50.698 53.050 -1.180 0.000 0.921 95 N CB 1.012 38.430 38.487 -1.782 0.000 1.128 95 N HN 0.382 nan 8.380 nan 0.000 0.481 96 P HA -0.059 nan 4.420 nan 0.000 0.228 96 P C -0.033 177.157 177.300 -0.183 0.000 1.151 96 P CA 1.243 64.226 63.100 -0.195 0.000 0.770 96 P CB 0.257 31.888 31.700 -0.116 0.000 0.786 97 K N -1.559 118.688 120.400 -0.255 0.000 2.399 97 K HA 0.150 4.470 4.320 0.001 0.000 0.204 97 K C 0.047 176.539 176.600 -0.180 0.000 1.023 97 K CA 0.005 56.185 56.287 -0.179 0.000 1.127 97 K CB 0.082 32.488 32.500 -0.155 0.000 0.856 97 K HN 0.003 nan 8.250 nan 0.000 0.514 98 T N 4.686 119.108 114.554 -0.220 0.000 2.831 98 T HA 0.045 4.396 4.350 0.001 0.000 0.291 98 T C -1.852 172.822 174.700 -0.044 0.000 0.981 98 T CA -0.631 61.373 62.100 -0.159 0.000 1.174 98 T CB 0.383 69.165 68.868 -0.143 0.000 0.929 98 T HN 0.180 nan 8.240 nan 0.000 0.532 99 P HA 0.374 nan 4.420 nan 0.000 0.283 99 P C -0.652 176.746 177.300 0.163 0.000 1.278 99 P CA -0.983 62.144 63.100 0.045 0.000 0.834 99 P CB 1.138 32.842 31.700 0.006 0.000 1.150 100 K N 0.914 121.375 120.400 0.101 0.000 2.412 100 K HA 0.191 4.511 4.320 0.001 0.000 0.281 100 K C -0.121 176.584 176.600 0.175 0.000 1.027 100 K CA 0.479 56.822 56.287 0.093 0.000 0.989 100 K CB -0.118 32.390 32.500 0.013 0.000 0.935 100 K HN 0.545 nan 8.250 nan 0.000 0.475 101 Y N -0.471 119.821 120.300 -0.013 0.000 2.677 101 Y HA 0.638 5.189 4.550 0.001 0.000 0.334 101 Y C -1.062 174.832 175.900 -0.010 0.000 1.154 101 Y CA -1.385 56.730 58.100 0.025 0.000 1.070 101 Y CB 1.578 40.175 38.460 0.228 0.000 1.294 101 Y HN 0.295 nan 8.280 nan 0.000 0.475 102 K N 0.794 121.310 120.400 0.193 0.000 2.555 102 K HA 0.492 4.812 4.320 0.001 0.000 0.279 102 K C -2.130 174.764 176.600 0.489 0.000 0.986 102 K CA -0.809 55.524 56.287 0.077 0.000 0.880 102 K CB 2.933 35.458 32.500 0.042 0.000 1.474 102 K HN 0.694 nan 8.250 nan 0.000 0.433 103 F N 2.031 122.054 119.950 0.123 0.000 2.477 103 F HA 0.440 4.967 4.527 0.001 0.000 0.335 103 F C -0.138 175.694 175.800 0.053 0.000 1.130 103 F CA -1.193 56.871 58.000 0.107 0.000 0.948 103 F CB 2.086 41.114 39.000 0.047 0.000 1.154 103 F HN 0.169 nan 8.300 nan 0.000 0.439 104 V N 2.157 122.204 119.914 0.221 0.000 2.925 104 V HA 0.595 4.716 4.120 0.001 0.000 0.311 104 V C -1.112 175.051 176.094 0.115 0.000 1.104 104 V CA -1.080 61.299 62.300 0.131 0.000 0.954 104 V CB 2.069 33.948 31.823 0.092 0.000 1.022 104 V HN 0.863 nan 8.190 nan 0.000 0.427 105 R N 3.224 123.792 120.500 0.113 0.000 2.221 105 R HA 0.570 4.910 4.340 0.001 0.000 0.327 105 R C -0.588 175.846 176.300 0.224 0.000 1.033 105 R CA -0.658 55.548 56.100 0.176 0.000 0.887 105 R CB 1.046 31.402 30.300 0.093 0.000 1.057 105 R HN 0.824 nan 8.270 nan 0.000 0.455 106 I N 2.837 123.586 120.570 0.297 0.000 2.882 106 I HA -0.001 4.170 4.170 0.001 0.000 0.286 106 I C 0.096 176.347 176.117 0.223 0.000 1.139 106 I CA 0.436 61.841 61.300 0.174 0.000 1.379 106 I CB 1.169 39.203 38.000 0.057 0.000 1.410 106 I HN 0.546 nan 8.210 nan 0.000 0.594 107 Q N 5.754 125.651 119.800 0.161 0.000 2.266 107 Q HA 0.440 4.781 4.340 0.001 0.000 0.261 107 Q C -2.297 173.801 176.000 0.163 0.000 0.985 107 Q CA -2.231 53.681 55.803 0.181 0.000 0.873 107 Q CB 0.804 29.635 28.738 0.155 0.000 1.306 107 Q HN 0.298 nan 8.270 nan 0.000 0.447 108 P HA -0.048 nan 4.420 nan 0.000 0.261 108 P C 0.688 178.046 177.300 0.097 0.000 1.173 108 P CA 1.516 64.703 63.100 0.144 0.000 0.760 108 P CB 0.293 32.085 31.700 0.153 0.000 0.783 109 G N 1.550 110.376 108.800 0.043 0.000 2.268 109 G HA2 -0.243 3.717 3.960 0.001 0.000 0.240 109 G HA3 -0.243 3.717 3.960 0.001 0.000 0.240 109 G C 0.210 175.125 174.900 0.025 0.000 1.010 109 G CA -0.290 44.821 45.100 0.017 0.000 0.618 109 G HN 0.578 nan 8.290 nan 0.000 0.516 110 Q N 1.051 120.888 119.800 0.061 0.000 2.443 110 Q HA 0.522 4.862 4.340 0.001 0.000 0.232 110 Q C 0.757 176.769 176.000 0.020 0.000 1.026 110 Q CA 0.721 56.564 55.803 0.066 0.000 0.924 110 Q CB 0.885 29.675 28.738 0.088 0.000 1.256 110 Q HN 0.601 nan 8.270 nan 0.000 0.519 111 T N -1.893 112.662 114.554 0.002 0.000 2.927 111 T HA 0.820 5.170 4.350 0.001 0.000 0.286 111 T C -0.649 174.062 174.700 0.019 0.000 1.040 111 T CA -0.737 61.270 62.100 -0.156 0.000 1.010 111 T CB 1.042 69.766 68.868 -0.240 0.000 1.177 111 T HN 0.576 nan 8.240 nan 0.000 0.546 112 F N -2.599 117.258 119.950 -0.154 0.000 2.900 112 F HA 0.737 5.265 4.527 0.001 0.000 0.321 112 F C -1.080 174.542 175.800 -0.297 0.000 1.160 112 F CA -1.319 56.577 58.000 -0.173 0.000 0.890 112 F CB 0.782 39.678 39.000 -0.173 0.000 1.334 112 F HN 0.610 nan 8.300 nan 0.000 0.459 113 S N 0.575 116.159 115.700 -0.193 0.000 2.565 113 S HA 0.801 5.271 4.470 0.001 0.000 0.290 113 S C -1.032 173.296 174.600 -0.454 0.000 1.150 113 S CA -0.683 57.225 58.200 -0.487 0.000 1.058 113 S CB 1.825 64.595 63.200 -0.716 0.000 1.032 113 S HN 0.559 nan 8.310 nan 0.000 0.510 114 V N 3.353 123.000 119.914 -0.444 0.000 2.531 114 V HA 0.402 4.523 4.120 0.001 0.000 0.301 114 V C -0.937 175.001 176.094 -0.261 0.000 1.034 114 V CA -0.701 61.417 62.300 -0.304 0.000 0.865 114 V CB 1.612 33.076 31.823 -0.598 0.000 0.995 114 V HN 0.677 nan 8.190 nan 0.000 0.424 115 L N 5.628 126.917 121.223 0.109 0.000 2.272 115 L HA 0.736 5.076 4.340 0.001 0.000 0.284 115 L C 0.613 177.527 176.870 0.074 0.000 1.045 115 L CA -0.176 54.735 54.840 0.119 0.000 0.842 115 L CB 0.708 42.910 42.059 0.238 0.000 1.224 115 L HN 0.747 nan 8.230 nan 0.000 0.430 116 A N 4.854 127.683 122.820 0.014 0.000 2.451 116 A HA 0.474 4.794 4.320 0.001 0.000 0.266 116 A C -0.157 177.362 177.584 -0.109 0.000 1.119 116 A CA -0.179 51.871 52.037 0.021 0.000 0.786 116 A CB -0.314 18.719 19.000 0.055 0.000 1.061 116 A HN 0.794 nan 8.150 nan 0.000 0.503 117 C N 1.554 120.695 119.300 -0.265 0.000 2.561 117 C HA 0.689 5.150 4.460 0.001 0.000 0.319 117 C C -1.045 173.593 174.990 -0.587 0.000 1.198 117 C CA -0.479 58.375 59.018 -0.273 0.000 1.665 117 C CB 0.856 28.547 27.740 -0.081 0.000 2.258 117 C HN 0.774 nan 8.230 nan 0.000 0.493 118 Y N 2.494 122.855 120.300 0.102 0.000 2.488 118 Y HA 0.326 4.876 4.550 0.001 0.000 0.330 118 Y C 0.410 176.349 175.900 0.065 0.000 1.013 118 Y CA -0.633 57.522 58.100 0.092 0.000 1.304 118 Y CB 0.244 38.758 38.460 0.090 0.000 1.098 118 Y HN 0.780 nan 8.280 nan 0.000 0.498 119 N N 2.308 121.098 118.700 0.150 0.000 2.727 119 N HA -0.194 4.547 4.740 0.001 0.000 0.251 119 N C 1.071 176.620 175.510 0.065 0.000 1.040 119 N CA 1.426 54.533 53.050 0.095 0.000 0.712 119 N CB -1.112 37.440 38.487 0.108 0.000 0.912 119 N HN 1.150 nan 8.380 nan 0.000 0.545 120 G N -1.972 106.853 108.800 0.042 0.000 2.241 120 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 120 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 120 G C 0.025 174.956 174.900 0.051 0.000 0.998 120 G CA 0.454 45.575 45.100 0.033 0.000 0.621 120 G HN 0.614 nan 8.290 nan 0.000 0.519 121 S N 2.410 118.155 115.700 0.076 0.000 2.438 121 S HA 0.598 5.069 4.470 0.001 0.000 0.316 121 S C -2.513 172.146 174.600 0.097 0.000 1.084 121 S CA -0.956 57.297 58.200 0.089 0.000 1.107 121 S CB 1.961 65.224 63.200 0.105 0.000 0.981 121 S HN 0.152 nan 8.310 nan 0.000 0.466 122 P HA 0.114 nan 4.420 nan 0.000 0.265 122 P C 0.272 177.640 177.300 0.113 0.000 1.222 122 P CA 0.224 63.370 63.100 0.076 0.000 0.767 122 P CB 0.913 32.653 31.700 0.066 0.000 0.801 123 S N 2.768 118.559 115.700 0.151 0.000 2.371 123 S HA 0.294 4.765 4.470 0.001 0.000 0.219 123 S C 0.837 175.527 174.600 0.150 0.000 1.040 123 S CA 1.083 59.406 58.200 0.204 0.000 0.958 123 S CB -0.264 63.172 63.200 0.393 0.000 0.860 123 S HN 0.531 nan 8.310 nan 0.000 0.487 124 G N -0.369 108.517 108.800 0.143 0.000 2.649 124 G HA2 0.575 4.535 3.960 0.001 0.000 0.290 124 G HA3 0.575 4.535 3.960 0.001 0.000 0.290 124 G C -2.023 172.940 174.900 0.104 0.000 1.426 124 G CA -0.159 45.014 45.100 0.122 0.000 0.794 124 G HN 0.510 nan 8.290 nan 0.000 0.483 125 V N 0.305 120.275 119.914 0.094 0.000 2.789 125 V HA 0.920 5.041 4.120 0.001 0.000 0.311 125 V C -1.532 174.596 176.094 0.057 0.000 1.073 125 V CA -0.769 61.546 62.300 0.025 0.000 0.921 125 V CB 1.579 33.439 31.823 0.062 0.000 1.009 125 V HN 1.353 nan 8.190 nan 0.000 0.426 126 Y N 2.676 122.918 120.300 -0.097 0.000 2.638 126 Y HA 0.798 5.349 4.550 0.001 0.000 0.335 126 Y C -1.001 174.761 175.900 -0.230 0.000 1.155 126 Y CA -1.265 56.737 58.100 -0.164 0.000 1.046 126 Y CB 1.497 39.842 38.460 -0.192 0.000 1.303 126 Y HN 0.592 nan 8.280 nan 0.000 0.460 127 Q N 1.663 121.432 119.800 -0.051 0.000 2.245 127 Q HA 0.771 5.111 4.340 0.001 0.000 0.256 127 Q C -0.730 175.134 176.000 -0.226 0.000 0.942 127 Q CA -0.212 55.447 55.803 -0.240 0.000 0.896 127 Q CB 1.540 30.089 28.738 -0.315 0.000 1.272 127 Q HN 1.057 nan 8.270 nan 0.000 0.442 128 C N 0.253 119.290 119.300 -0.437 0.000 3.335 128 C HA 1.058 5.518 4.460 0.001 0.000 0.356 128 C C -1.051 173.547 174.990 -0.654 0.000 1.570 128 C CA -0.582 58.155 59.018 -0.468 0.000 1.271 128 C CB 0.964 28.462 27.740 -0.405 0.000 1.873 128 C HN 0.957 nan 8.230 nan 0.000 0.439 129 A N 0.528 123.033 122.820 -0.525 0.000 2.435 129 A HA 0.774 5.095 4.320 0.001 0.000 0.304 129 A C -0.686 176.708 177.584 -0.317 0.000 1.064 129 A CA -0.363 51.419 52.037 -0.426 0.000 0.727 129 A CB 1.351 20.196 19.000 -0.258 0.000 1.284 129 A HN 1.441 nan 8.150 nan 0.000 0.415 130 M N 3.096 122.591 119.600 -0.175 0.000 2.266 130 M HA 0.248 4.728 4.480 0.001 0.000 0.340 130 M C 0.354 176.638 176.300 -0.028 0.000 1.486 130 M CA -0.111 55.172 55.300 -0.029 0.000 1.209 130 M CB -0.394 32.239 32.600 0.055 0.000 1.714 130 M HN 0.604 nan 8.290 nan 0.000 0.459 131 R N 5.681 126.168 120.500 -0.022 0.000 2.679 131 R HA 0.096 4.436 4.340 0.001 0.000 0.268 131 R C -1.737 174.526 176.300 -0.063 0.000 1.044 131 R CA -1.164 54.915 56.100 -0.035 0.000 1.105 131 R CB -0.330 29.964 30.300 -0.011 0.000 0.989 131 R HN 0.482 nan 8.270 nan 0.000 0.447 132 P HA -0.159 nan 4.420 nan 0.000 0.216 132 P C 0.594 177.673 177.300 -0.367 0.000 1.150 132 P CA 1.383 64.382 63.100 -0.169 0.000 0.843 132 P CB 0.106 31.747 31.700 -0.098 0.000 0.787 133 N N -1.543 117.044 118.700 -0.189 0.000 2.501 133 N HA -0.146 4.594 4.740 0.001 0.000 0.195 133 N C -0.075 175.459 175.510 0.039 0.000 1.213 133 N CA 0.347 53.332 53.050 -0.109 0.000 0.864 133 N CB -1.396 37.125 38.487 0.056 0.000 0.999 133 N HN 0.273 nan 8.380 nan 0.000 0.454 134 H N -1.690 117.519 119.070 0.232 0.000 2.936 134 H HA -0.140 4.417 4.556 0.001 0.000 0.276 134 H C -0.268 175.313 175.328 0.421 0.000 1.216 134 H CA 1.235 57.483 56.048 0.333 0.000 1.132 134 H CB -2.587 27.405 29.762 0.384 0.000 1.303 134 H HN 0.674 nan 8.280 nan 0.000 0.370 135 T N -1.694 113.059 114.554 0.331 0.000 2.887 135 T HA 0.756 5.106 4.350 0.001 0.000 0.292 135 T C 0.450 175.255 174.700 0.174 0.000 1.087 135 T CA -0.661 61.593 62.100 0.257 0.000 1.009 135 T CB 3.181 72.134 68.868 0.143 0.000 1.203 135 T HN 0.403 nan 8.240 nan 0.000 0.518 136 I N -1.446 119.244 120.570 0.199 0.000 2.509 136 I HA 0.624 4.794 4.170 0.001 0.000 0.293 136 I C -0.788 175.435 176.117 0.176 0.000 1.020 136 I CA -1.242 60.118 61.300 0.099 0.000 1.088 136 I CB 2.128 40.121 38.000 -0.013 0.000 1.267 136 I HN 0.569 nan 8.210 nan 0.000 0.430 137 K N 5.643 126.072 120.400 0.049 0.000 2.222 137 K HA 0.424 4.744 4.320 0.001 0.000 0.243 137 K C 0.285 176.833 176.600 -0.086 0.000 1.160 137 K CA -0.273 56.045 56.287 0.052 0.000 1.090 137 K CB 0.968 33.452 32.500 -0.027 0.000 1.694 137 K HN 0.896 nan 8.250 nan 0.000 0.361 138 G N -0.013 108.684 108.800 -0.171 0.000 2.940 138 G HA2 0.264 4.225 3.960 0.001 0.000 0.164 138 G HA3 0.264 4.225 3.960 0.001 0.000 0.164 138 G C -0.888 173.606 174.900 -0.678 0.000 1.326 138 G CA -0.450 44.341 45.100 -0.514 0.000 1.020 138 G HN 0.254 nan 8.290 nan 0.000 0.586 139 S N -0.480 114.632 115.700 -0.981 0.000 2.571 139 S HA 0.592 5.062 4.470 0.001 0.000 0.238 139 S C -1.758 172.492 174.600 -0.582 0.000 1.153 139 S CA -0.637 57.203 58.200 -0.600 0.000 1.141 139 S CB -0.334 62.537 63.200 -0.549 0.000 1.133 139 S HN 0.310 nan 8.310 nan 0.000 0.464 140 F N 4.540 124.510 119.950 0.034 0.000 2.507 140 F HA 0.549 5.076 4.527 0.001 0.000 0.328 140 F C 0.322 176.308 175.800 0.310 0.000 1.136 140 F CA -0.790 57.309 58.000 0.165 0.000 0.930 140 F CB 1.337 40.346 39.000 0.015 0.000 1.166 140 F HN 0.284 nan 8.300 nan 0.000 0.436 141 L N 1.372 122.938 121.223 0.571 0.000 2.970 141 L HA 0.442 4.782 4.340 0.001 0.000 0.214 141 L C 0.194 177.333 176.870 0.447 0.000 1.317 141 L CA -1.261 53.799 54.840 0.367 0.000 1.187 141 L CB 0.333 42.453 42.059 0.102 0.000 2.155 141 L HN 0.446 nan 8.230 nan 0.000 0.554 142 N N 0.943 119.807 118.700 0.273 0.000 2.497 142 N HA 0.179 4.919 4.740 0.001 0.000 0.268 142 N C 0.614 176.343 175.510 0.366 0.000 1.171 142 N CA 0.967 54.173 53.050 0.259 0.000 0.948 142 N CB 0.965 39.537 38.487 0.140 0.000 1.069 142 N HN 0.826 nan 8.380 nan 0.000 0.460 143 G N 0.841 109.832 108.800 0.319 0.000 2.137 143 G HA2 -0.302 3.658 3.960 0.001 0.000 0.237 143 G HA3 -0.302 3.658 3.960 0.001 0.000 0.237 143 G C 0.608 175.665 174.900 0.262 0.000 1.002 143 G CA 0.533 45.807 45.100 0.289 0.000 0.702 143 G HN 0.659 nan 8.290 nan 0.000 0.515 144 S N -1.780 114.068 115.700 0.247 0.000 2.557 144 S HA 0.376 4.846 4.470 0.001 0.000 0.223 144 S C 1.087 175.712 174.600 0.041 0.000 0.969 144 S CA 0.332 58.529 58.200 -0.005 0.000 0.927 144 S CB 0.161 63.394 63.200 0.056 0.000 0.806 144 S HN 0.679 nan 8.310 nan 0.000 0.489 145 C N 2.290 121.636 119.300 0.077 0.000 2.642 145 C HA 0.576 5.036 4.460 0.001 0.000 0.420 145 C C 1.843 176.755 174.990 -0.131 0.000 1.349 145 C CA 1.044 60.045 59.018 -0.029 0.000 1.821 145 C CB -0.380 27.358 27.740 -0.003 0.000 2.637 145 C HN 0.968 nan 8.230 nan 0.000 0.605 146 G N 3.257 111.922 108.800 -0.224 0.000 2.194 146 G HA2 -0.194 3.766 3.960 0.001 0.000 0.236 146 G HA3 -0.194 3.766 3.960 0.001 0.000 0.236 146 G C 0.278 175.103 174.900 -0.124 0.000 0.987 146 G CA 0.220 45.184 45.100 -0.226 0.000 0.635 146 G HN 0.742 nan 8.290 nan 0.000 0.520 147 S N -0.139 115.526 115.700 -0.059 0.000 2.579 147 S HA 0.555 5.025 4.470 0.001 0.000 0.275 147 S C 0.587 175.254 174.600 0.112 0.000 1.345 147 S CA 0.329 58.557 58.200 0.046 0.000 1.031 147 S CB 1.702 64.991 63.200 0.148 0.000 0.892 147 S HN 1.615 nan 8.310 nan 0.000 0.529 148 V N -0.017 120.014 119.914 0.195 0.000 3.001 148 V HA 1.014 5.135 4.120 0.001 0.000 0.314 148 V C 0.178 176.523 176.094 0.419 0.000 1.099 148 V CA -0.886 61.578 62.300 0.273 0.000 0.989 148 V CB 1.549 33.490 31.823 0.197 0.000 1.040 148 V HN 0.843 nan 8.190 nan 0.000 0.434 149 G N 1.924 110.940 108.800 0.361 0.000 2.400 149 G HA2 0.852 4.813 3.960 0.001 0.000 0.333 149 G HA3 0.852 4.813 3.960 0.001 0.000 0.333 149 G C -1.197 173.799 174.900 0.160 0.000 1.143 149 G CA -0.580 44.627 45.100 0.177 0.000 0.914 149 G HN 1.600 nan 8.290 nan 0.000 0.480 150 F N -0.911 119.062 119.950 0.037 0.000 2.773 150 F HA 0.625 5.153 4.527 0.001 0.000 0.314 150 F C -1.087 174.680 175.800 -0.055 0.000 1.160 150 F CA -1.588 56.346 58.000 -0.110 0.000 0.920 150 F CB 1.334 40.156 39.000 -0.297 0.000 1.323 150 F HN 0.356 nan 8.300 nan 0.000 0.457 151 N N 1.030 119.653 118.700 -0.127 0.000 2.262 151 N HA 0.680 5.420 4.740 0.001 0.000 0.295 151 N C -1.644 173.464 175.510 -0.670 0.000 1.161 151 N CA -0.516 52.275 53.050 -0.431 0.000 0.767 151 N CB 3.028 41.415 38.487 -0.166 0.000 1.499 151 N HN 0.604 nan 8.380 nan 0.000 0.476 152 I N 0.448 120.159 120.570 -1.432 0.000 2.569 152 I HA 0.337 4.507 4.170 0.001 0.000 0.296 152 I C -0.922 174.881 176.117 -0.523 0.000 1.028 152 I CA -0.627 60.196 61.300 -0.794 0.000 1.082 152 I CB 2.136 39.747 38.000 -0.648 0.000 1.264 152 I HN 0.227 nan 8.210 nan 0.000 0.429 153 D N 6.669 126.897 120.400 -0.286 0.000 2.402 153 D HA 0.323 4.964 4.640 0.001 0.000 0.252 153 D C -0.520 175.679 176.300 -0.168 0.000 1.294 153 D CA -0.179 53.609 54.000 -0.354 0.000 0.948 153 D CB 1.602 42.296 40.800 -0.178 0.000 1.202 153 D HN 0.568 nan 8.370 nan 0.000 0.561 154 Y N 1.081 121.376 120.300 -0.009 0.000 2.836 154 Y HA -0.434 4.117 4.550 0.001 0.000 0.470 154 Y C 1.729 177.617 175.900 -0.020 0.000 1.158 154 Y CA 1.629 59.727 58.100 -0.002 0.000 2.671 154 Y CB -1.234 37.224 38.460 -0.004 0.000 1.183 154 Y HN 0.447 nan 8.280 nan 0.000 0.621 155 D N -0.288 120.240 120.400 0.214 0.000 2.417 155 D HA 0.132 4.773 4.640 0.001 0.000 0.207 155 D C 0.323 176.645 176.300 0.037 0.000 1.075 155 D CA 0.774 54.823 54.000 0.081 0.000 0.851 155 D CB -0.289 40.545 40.800 0.057 0.000 0.976 155 D HN 0.359 nan 8.370 nan 0.000 0.505 156 C N 1.967 121.302 119.300 0.059 0.000 2.325 156 C HA 0.494 4.955 4.460 0.001 0.000 0.347 156 C C 0.133 175.081 174.990 -0.070 0.000 1.263 156 C CA -0.478 58.546 59.018 0.010 0.000 1.806 156 C CB -0.269 27.493 27.740 0.036 0.000 2.405 156 C HN 0.071 nan 8.230 nan 0.000 0.537 157 V N 7.174 127.020 119.914 -0.113 0.000 2.406 157 V HA 0.282 4.403 4.120 0.001 0.000 0.272 157 V C 0.466 176.389 176.094 -0.286 0.000 1.043 157 V CA 0.252 62.372 62.300 -0.300 0.000 0.915 157 V CB 1.503 33.008 31.823 -0.528 0.000 0.988 157 V HN 0.966 nan 8.190 nan 0.000 0.466 158 S N 5.847 121.397 115.700 -0.250 0.000 2.423 158 S HA 0.551 5.021 4.470 0.001 0.000 0.317 158 S C -0.470 174.072 174.600 -0.097 0.000 1.065 158 S CA -0.330 57.815 58.200 -0.092 0.000 1.111 158 S CB 0.022 63.195 63.200 -0.046 0.000 0.968 158 S HN 0.448 nan 8.310 nan 0.000 0.474 159 F N 2.129 122.179 119.950 0.166 0.000 2.438 159 F HA 0.235 4.762 4.527 0.001 0.000 0.356 159 F C 1.521 177.303 175.800 -0.031 0.000 1.099 159 F CA -0.821 57.218 58.000 0.065 0.000 1.185 159 F CB 0.495 39.487 39.000 -0.013 0.000 1.115 159 F HN 0.725 nan 8.300 nan 0.000 0.526 160 C N 1.705 121.040 119.300 0.059 0.000 3.730 160 C HA 0.408 4.869 4.460 0.001 0.000 0.397 160 C C -0.315 174.673 174.990 -0.003 0.000 1.468 160 C CA -0.690 58.315 59.018 -0.023 0.000 1.931 160 C CB -1.037 26.626 27.740 -0.127 0.000 2.773 160 C HN 0.707 nan 8.230 nan 0.000 0.692 161 Y N 1.151 121.303 120.300 -0.248 0.000 2.504 161 Y HA 0.707 5.258 4.550 0.001 0.000 0.344 161 Y C -1.003 174.854 175.900 -0.072 0.000 1.023 161 Y CA -1.027 56.973 58.100 -0.167 0.000 1.020 161 Y CB 1.587 39.759 38.460 -0.480 0.000 1.282 161 Y HN 0.266 nan 8.280 nan 0.000 0.454 162 M N 5.615 124.852 119.600 -0.606 0.000 2.267 162 M HA 0.319 4.799 4.480 0.001 0.000 0.289 162 M C -2.029 173.897 176.300 -0.623 0.000 1.043 162 M CA -0.756 54.285 55.300 -0.433 0.000 0.928 162 M CB 1.163 33.558 32.600 -0.342 0.000 1.613 162 M HN 0.940 nan 8.290 nan 0.000 0.450 163 H N 3.535 122.332 119.070 -0.455 0.000 2.690 163 H HA 0.331 4.888 4.556 0.001 0.000 0.314 163 H C -0.286 174.856 175.328 -0.311 0.000 1.069 163 H CA 0.903 56.741 56.048 -0.350 0.000 1.436 163 H CB 0.581 30.024 29.762 -0.532 0.000 1.462 163 H HN 0.695 nan 8.280 nan 0.000 0.511 164 H N 3.298 122.013 119.070 -0.592 0.000 2.162 164 H HA 0.169 4.726 4.556 0.001 0.000 0.228 164 H C 0.283 175.431 175.328 -0.300 0.000 0.941 164 H CA 0.032 55.932 56.048 -0.246 0.000 1.213 164 H CB 0.591 30.349 29.762 -0.008 0.000 1.318 164 H HN 0.442 nan 8.280 nan 0.000 0.496 165 M N 0.868 120.429 119.600 -0.065 0.000 2.706 165 M HA 0.331 4.811 4.480 0.001 0.000 0.304 165 M C -0.189 176.093 176.300 -0.029 0.000 1.217 165 M CA -0.408 54.858 55.300 -0.058 0.000 0.922 165 M CB 2.403 35.016 32.600 0.023 0.000 1.637 165 M HN 0.156 nan 8.290 nan 0.000 0.492 166 E N 1.123 121.324 120.200 0.002 0.000 2.266 166 E HA 0.578 4.928 4.350 0.001 0.000 0.268 166 E C -1.939 174.609 176.600 -0.085 0.000 0.879 166 E CA -0.689 55.706 56.400 -0.010 0.000 0.762 166 E CB 2.134 31.860 29.700 0.042 0.000 1.199 166 E HN 0.397 nan 8.360 nan 0.000 0.422 167 L N 5.045 126.177 121.223 -0.150 0.000 2.344 167 L HA 0.370 4.711 4.340 0.001 0.000 0.272 167 L C -1.479 175.341 176.870 -0.083 0.000 1.035 167 L CA -2.033 52.731 54.840 -0.126 0.000 0.807 167 L CB 0.905 42.857 42.059 -0.179 0.000 1.237 167 L HN 0.521 nan 8.230 nan 0.000 0.442 168 P HA -0.141 nan 4.420 nan 0.000 0.222 168 P C 0.831 178.117 177.300 -0.024 0.000 1.142 168 P CA 1.196 64.282 63.100 -0.023 0.000 0.788 168 P CB 0.067 31.764 31.700 -0.005 0.000 0.767 169 T N -1.424 113.111 114.554 -0.031 0.000 3.035 169 T HA 0.166 4.517 4.350 0.001 0.000 0.268 169 T C 1.551 176.229 174.700 -0.036 0.000 1.109 169 T CA 1.179 63.266 62.100 -0.022 0.000 1.119 169 T CB -0.575 68.285 68.868 -0.012 0.000 0.900 169 T HN 0.340 nan 8.240 nan 0.000 0.503 170 G N 0.828 109.585 108.800 -0.072 0.000 2.141 170 G HA2 -0.215 3.745 3.960 0.001 0.000 0.231 170 G HA3 -0.215 3.745 3.960 0.001 0.000 0.231 170 G C 0.185 174.983 174.900 -0.169 0.000 0.984 170 G CA -0.001 45.047 45.100 -0.086 0.000 0.660 170 G HN 0.515 nan 8.290 nan 0.000 0.525 171 V N -0.430 119.363 119.914 -0.201 0.000 3.503 171 V HA 0.843 4.963 4.120 0.001 0.000 0.294 171 V C 0.408 176.227 176.094 -0.458 0.000 1.102 171 V CA -0.731 61.473 62.300 -0.160 0.000 0.979 171 V CB 1.398 33.205 31.823 -0.026 0.000 1.240 171 V HN 0.390 nan 8.190 nan 0.000 0.444 172 H N -0.643 118.528 119.070 0.168 0.000 2.806 172 H HA 0.797 5.353 4.556 0.001 0.000 0.367 172 H C -0.342 175.147 175.328 0.270 0.000 1.136 172 H CA 0.014 56.255 56.048 0.321 0.000 1.178 172 H CB 1.606 31.705 29.762 0.561 0.000 1.718 172 H HN 0.944 nan 8.280 nan 0.000 0.540 173 A N 1.783 124.799 122.820 0.327 0.000 2.355 173 A HA 0.897 5.218 4.320 0.001 0.000 0.324 173 A C 0.073 177.940 177.584 0.472 0.000 1.117 173 A CA -0.012 52.210 52.037 0.309 0.000 0.785 173 A CB 1.245 20.240 19.000 -0.010 0.000 1.254 173 A HN 0.890 nan 8.150 nan 0.000 0.453 174 G N -0.710 108.375 108.800 0.475 0.000 2.682 174 G HA2 0.747 4.707 3.960 0.001 0.000 0.303 174 G HA3 0.747 4.707 3.960 0.001 0.000 0.303 174 G C -0.507 174.157 174.900 -0.392 0.000 1.341 174 G CA 0.292 45.326 45.100 -0.109 0.000 0.784 174 G HN 1.536 nan 8.290 nan 0.000 0.497 175 T N -2.139 112.029 114.554 -0.643 0.000 2.864 175 T HA 0.689 5.040 4.350 0.001 0.000 0.289 175 T C -0.765 173.704 174.700 -0.385 0.000 1.082 175 T CA -0.157 61.554 62.100 -0.647 0.000 1.009 175 T CB 1.928 70.266 68.868 -0.882 0.000 1.234 175 T HN 0.759 nan 8.240 nan 0.000 0.526 176 D N 0.151 120.286 120.400 -0.441 0.000 2.466 176 D HA 0.260 4.901 4.640 0.001 0.000 0.262 176 D C 0.897 176.980 176.300 -0.362 0.000 1.177 176 D CA -1.056 52.778 54.000 -0.277 0.000 1.035 176 D CB 0.226 40.856 40.800 -0.283 0.000 1.105 176 D HN 0.296 nan 8.370 nan 0.000 0.551 177 L N -0.128 120.810 121.223 -0.474 0.000 2.762 177 L HA 0.073 4.414 4.340 0.001 0.000 0.250 177 L C 0.715 177.263 176.870 -0.537 0.000 1.160 177 L CA 1.109 55.465 54.840 -0.807 0.000 0.951 177 L CB -1.432 39.528 42.059 -1.831 0.000 1.148 177 L HN 0.580 nan 8.230 nan 0.000 0.424 178 E N -1.199 118.831 120.200 -0.283 0.000 2.601 178 E HA 0.182 4.533 4.350 0.001 0.000 0.219 178 E C 1.345 177.860 176.600 -0.142 0.000 0.964 178 E CA 0.456 56.782 56.400 -0.123 0.000 1.050 178 E CB 0.759 30.419 29.700 -0.067 0.000 1.068 178 E HN 0.449 nan 8.360 nan 0.000 0.496 179 G N 2.160 110.825 108.800 -0.225 0.000 2.199 179 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 179 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 179 G C 0.221 174.934 174.900 -0.312 0.000 0.982 179 G CA 0.198 45.149 45.100 -0.249 0.000 0.632 179 G HN 0.113 nan 8.290 nan 0.000 0.529 180 K N 0.191 120.420 120.400 -0.285 0.000 2.258 180 K HA 0.517 4.837 4.320 0.001 0.000 0.284 180 K C 0.095 176.479 176.600 -0.359 0.000 1.051 180 K CA -0.656 55.486 56.287 -0.240 0.000 0.923 180 K CB 0.567 32.955 32.500 -0.187 0.000 1.046 180 K HN 0.103 nan 8.250 nan 0.000 0.474 181 F N 1.899 121.691 119.950 -0.262 0.000 2.496 181 F HA 0.016 4.544 4.527 0.001 0.000 0.344 181 F C 0.429 176.111 175.800 -0.195 0.000 1.155 181 F CA 0.275 58.157 58.000 -0.196 0.000 1.302 181 F CB 0.361 39.318 39.000 -0.071 0.000 1.159 181 F HN 0.378 nan 8.300 nan 0.000 0.595 182 Y N 1.619 122.103 120.300 0.307 0.000 2.341 182 Y HA 0.493 5.044 4.550 0.001 0.000 0.340 182 Y C 0.681 176.765 175.900 0.307 0.000 0.997 182 Y CA -0.053 58.200 58.100 0.254 0.000 1.149 182 Y CB 0.858 39.529 38.460 0.351 0.000 1.171 182 Y HN 0.816 nan 8.280 nan 0.000 0.494 183 G N 4.575 113.413 108.800 0.064 0.000 2.757 183 G HA2 -0.192 3.769 3.960 0.001 0.000 0.638 183 G HA3 -0.192 3.769 3.960 0.001 0.000 0.638 183 G C -1.833 172.864 174.900 -0.339 0.000 1.344 183 G CA -0.596 44.376 45.100 -0.213 0.000 0.855 183 G HN 0.474 nan 8.290 nan 0.000 0.537 184 P HA 0.041 nan 4.420 nan 0.000 0.219 184 P C 1.110 178.124 177.300 -0.477 0.000 1.150 184 P CA 0.863 63.665 63.100 -0.496 0.000 0.814 184 P CB -0.155 31.266 31.700 -0.465 0.000 0.787 185 F N 1.333 121.200 119.950 -0.138 0.000 2.516 185 F HA -0.052 4.475 4.527 0.001 0.000 0.350 185 F C 1.359 176.738 175.800 -0.702 0.000 1.016 185 F CA 0.025 57.825 58.000 -0.335 0.000 1.253 185 F CB -0.873 37.964 39.000 -0.272 0.000 0.930 185 F HN -0.128 nan 8.300 nan 0.000 0.608 186 V N -1.168 118.463 119.914 -0.471 0.000 2.914 186 V HA 0.503 4.623 4.120 0.001 0.000 0.314 186 V C -0.333 175.499 176.094 -0.436 0.000 1.084 186 V CA -1.158 60.835 62.300 -0.512 0.000 0.963 186 V CB 2.096 33.806 31.823 -0.188 0.000 1.025 186 V HN 0.684 nan 8.190 nan 0.000 0.432 187 D N 1.235 121.521 120.400 -0.191 0.000 2.870 187 D HA 0.181 4.821 4.640 0.001 0.000 0.241 187 D C 0.408 176.806 176.300 0.162 0.000 1.234 187 D CA -0.240 53.828 54.000 0.112 0.000 0.844 187 D CB -0.296 40.741 40.800 0.395 0.000 1.051 187 D HN 0.743 nan 8.370 nan 0.000 0.469 188 R N -1.032 119.497 120.500 0.048 0.000 3.084 188 R HA 0.552 4.893 4.340 0.001 0.000 0.234 188 R C -0.485 175.811 176.300 -0.007 0.000 1.433 188 R CA -1.088 55.032 56.100 0.033 0.000 1.053 188 R CB 0.326 30.631 30.300 0.009 0.000 1.449 188 R HN -0.168 nan 8.270 nan 0.000 0.505 189 Q N 1.670 121.461 119.800 -0.015 0.000 2.466 189 Q HA 0.253 4.593 4.340 0.001 0.000 0.242 189 Q C -1.040 174.952 176.000 -0.014 0.000 1.046 189 Q CA -0.125 55.668 55.803 -0.018 0.000 0.841 189 Q CB 0.896 29.622 28.738 -0.019 0.000 1.193 189 Q HN 0.798 nan 8.270 nan 0.000 0.508 190 T N -1.939 112.609 114.554 -0.009 0.000 2.604 190 T HA 0.788 5.139 4.350 0.001 0.000 0.267 190 T C 0.846 175.549 174.700 0.005 0.000 0.923 190 T CA -0.106 61.992 62.100 -0.004 0.000 1.077 190 T CB 0.420 69.284 68.868 -0.007 0.000 1.392 190 T HN 0.182 nan 8.240 nan 0.000 0.531 191 A N 0.469 123.294 122.820 0.009 0.000 1.854 191 A HA 0.137 4.457 4.320 0.001 0.000 0.214 191 A C 1.214 178.819 177.584 0.035 0.000 1.192 191 A CA 1.333 53.380 52.037 0.017 0.000 0.611 191 A CB -1.639 17.368 19.000 0.013 0.000 0.832 191 A HN 1.079 nan 8.150 nan 0.000 0.442 192 Q N -0.754 119.074 119.800 0.048 0.000 3.303 192 Q HA 0.078 4.419 4.340 0.001 0.000 0.358 192 Q C -0.226 175.856 176.000 0.137 0.000 1.358 192 Q CA 0.374 56.239 55.803 0.102 0.000 0.839 192 Q CB -0.475 28.350 28.738 0.144 0.000 1.299 192 Q HN 0.994 nan 8.270 nan 0.000 0.576 193 A N 2.372 125.296 122.820 0.174 0.000 2.515 193 A HA 0.835 5.155 4.320 0.001 0.000 0.296 193 A C -0.698 177.056 177.584 0.283 0.000 1.094 193 A CA -0.504 51.634 52.037 0.169 0.000 0.718 193 A CB 1.687 20.743 19.000 0.093 0.000 1.307 193 A HN 1.265 nan 8.150 nan 0.000 0.408 194 A N 0.487 123.450 122.820 0.238 0.000 2.488 194 A HA 0.535 4.856 4.320 0.001 0.000 0.249 194 A C 0.912 178.615 177.584 0.197 0.000 1.083 194 A CA 0.465 52.681 52.037 0.298 0.000 0.768 194 A CB -0.382 18.720 19.000 0.169 0.000 1.017 194 A HN 1.927 nan 8.150 nan 0.000 0.496 195 G N 1.264 110.184 108.800 0.200 0.000 2.634 195 G HA2 0.443 4.404 3.960 0.001 0.000 0.255 195 G HA3 0.443 4.404 3.960 0.001 0.000 0.255 195 G C 0.490 175.442 174.900 0.086 0.000 1.205 195 G CA 0.280 45.448 45.100 0.113 0.000 0.884 195 G HN 1.166 nan 8.290 nan 0.000 0.549 196 T N -0.964 113.622 114.554 0.054 0.000 2.932 196 T HA 0.277 4.627 4.350 0.001 0.000 0.312 196 T C -0.234 174.480 174.700 0.024 0.000 1.071 196 T CA -0.357 61.764 62.100 0.035 0.000 1.128 196 T CB 1.449 70.331 68.868 0.024 0.000 0.984 196 T HN 0.422 nan 8.240 nan 0.000 0.549 197 D N 0.475 120.882 120.400 0.011 0.000 2.268 197 D HA 0.587 5.227 4.640 0.001 0.000 0.249 197 D C 0.157 176.443 176.300 -0.024 0.000 1.008 197 D CA -0.289 53.704 54.000 -0.011 0.000 0.939 197 D CB 1.587 42.378 40.800 -0.014 0.000 1.170 197 D HN 0.857 nan 8.370 nan 0.000 0.468 198 T N -1.875 112.651 114.554 -0.047 0.000 2.888 198 T HA 0.557 4.907 4.350 0.001 0.000 0.288 198 T C -0.225 174.396 174.700 -0.133 0.000 1.063 198 T CA -0.842 61.221 62.100 -0.062 0.000 1.010 198 T CB 1.055 69.902 68.868 -0.035 0.000 1.214 198 T HN 0.177 nan 8.240 nan 0.000 0.533 199 T N 1.684 116.095 114.554 -0.239 0.000 2.832 199 T HA 0.385 4.735 4.350 0.001 0.000 0.296 199 T C 0.496 174.973 174.700 -0.371 0.000 0.968 199 T CA -0.451 61.389 62.100 -0.433 0.000 1.107 199 T CB -0.101 68.174 68.868 -0.989 0.000 0.916 199 T HN 0.489 nan 8.240 nan 0.000 0.517 200 I N 4.329 124.741 120.570 -0.263 0.000 2.455 200 I HA 0.001 4.171 4.170 0.001 0.000 0.303 200 I C 1.806 177.840 176.117 -0.137 0.000 1.180 200 I CA -0.180 61.023 61.300 -0.161 0.000 1.469 200 I CB -0.449 37.486 38.000 -0.109 0.000 1.480 200 I HN 0.752 nan 8.210 nan 0.000 0.669 201 T N 4.269 118.772 114.554 -0.085 0.000 2.653 201 T HA -0.256 4.094 4.350 0.001 0.000 0.268 201 T C 1.866 176.623 174.700 0.096 0.000 1.035 201 T CA 1.546 63.721 62.100 0.124 0.000 1.154 201 T CB -0.140 68.910 68.868 0.303 0.000 0.862 201 T HN 0.516 nan 8.240 nan 0.000 0.441 202 L N 2.101 123.302 121.223 -0.036 0.000 2.013 202 L HA -0.127 4.213 4.340 0.001 0.000 0.212 202 L C 1.942 178.842 176.870 0.051 0.000 1.073 202 L CA 1.837 56.651 54.840 -0.044 0.000 0.753 202 L CB -0.920 41.012 42.059 -0.212 0.000 0.890 202 L HN 0.145 nan 8.230 nan 0.000 0.432 203 N N -0.580 118.149 118.700 0.048 0.000 2.142 203 N HA -0.126 4.615 4.740 0.001 0.000 0.186 203 N C 1.933 177.540 175.510 0.162 0.000 1.023 203 N CA 1.647 54.765 53.050 0.114 0.000 0.852 203 N CB -0.605 37.932 38.487 0.083 0.000 0.998 203 N HN 0.301 nan 8.380 nan 0.000 0.424 204 V N 2.041 122.023 119.914 0.113 0.000 2.282 204 V HA -0.213 3.908 4.120 0.001 0.000 0.249 204 V C 2.451 178.677 176.094 0.220 0.000 1.057 204 V CA 1.318 63.717 62.300 0.164 0.000 1.032 204 V CB -0.608 31.323 31.823 0.180 0.000 0.645 204 V HN 0.236 nan 8.190 nan 0.000 0.447 205 L N -0.124 121.207 121.223 0.181 0.000 2.046 205 L HA -0.188 4.152 4.340 0.001 0.000 0.208 205 L C 2.708 179.738 176.870 0.267 0.000 1.077 205 L CA 1.623 56.565 54.840 0.170 0.000 0.747 205 L CB -0.740 41.415 42.059 0.161 0.000 0.896 205 L HN 0.378 nan 8.230 nan 0.000 0.432 206 A N -0.944 122.023 122.820 0.245 0.000 1.933 206 A HA -0.277 4.043 4.320 0.001 0.000 0.218 206 A C 1.982 179.695 177.584 0.215 0.000 1.175 206 A CA 1.528 53.703 52.037 0.230 0.000 0.628 206 A CB -0.998 18.109 19.000 0.179 0.000 0.814 206 A HN 0.625 nan 8.150 nan 0.000 0.444 207 W N 0.674 121.971 121.300 -0.005 0.000 2.358 207 W HA -0.127 4.533 4.660 0.001 0.000 0.303 207 W C 1.800 178.186 176.519 -0.221 0.000 1.208 207 W CA 1.786 59.038 57.345 -0.154 0.000 1.274 207 W CB -0.378 29.003 29.460 -0.131 0.000 1.138 207 W HN 0.264 nan 8.180 nan 0.000 0.515 208 L N -0.969 120.156 121.223 -0.162 0.000 2.046 208 L HA -0.276 4.064 4.340 0.001 0.000 0.208 208 L C 2.353 179.056 176.870 -0.279 0.000 1.077 208 L CA 1.472 56.052 54.840 -0.433 0.000 0.747 208 L CB -1.304 40.497 42.059 -0.429 0.000 0.896 208 L HN -0.039 nan 8.230 nan 0.000 0.432 209 Y N 0.081 120.285 120.300 -0.160 0.000 2.165 209 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 209 Y C 2.660 178.432 175.900 -0.214 0.000 1.155 209 Y CA 1.386 59.407 58.100 -0.132 0.000 1.164 209 Y CB -0.655 37.747 38.460 -0.096 0.000 0.978 209 Y HN 0.150 nan 8.280 nan 0.000 0.513 210 A N 0.032 122.744 122.820 -0.179 0.000 1.883 210 A HA -0.213 4.107 4.320 0.001 0.000 0.217 210 A C 2.470 179.756 177.584 -0.496 0.000 1.186 210 A CA 2.070 53.860 52.037 -0.411 0.000 0.624 210 A CB -1.366 17.176 19.000 -0.764 0.000 0.822 210 A HN 0.431 nan 8.150 nan 0.000 0.444 211 A N -0.604 121.858 122.820 -0.596 0.000 1.865 211 A HA -0.065 4.256 4.320 0.001 0.000 0.217 211 A C 2.242 179.689 177.584 -0.228 0.000 1.191 211 A CA 1.991 53.746 52.037 -0.470 0.000 0.623 211 A CB -1.121 17.599 19.000 -0.467 0.000 0.826 211 A HN 0.473 nan 8.150 nan 0.000 0.444 212 V N 0.411 120.237 119.914 -0.147 0.000 2.392 212 V HA -0.277 3.843 4.120 0.001 0.000 0.249 212 V C 2.408 178.420 176.094 -0.136 0.000 1.059 212 V CA 1.944 64.143 62.300 -0.168 0.000 1.051 212 V CB -0.688 31.033 31.823 -0.170 0.000 0.658 212 V HN 0.562 nan 8.190 nan 0.000 0.455 213 I N 0.458 120.957 120.570 -0.119 0.000 2.286 213 I HA -0.203 3.967 4.170 0.001 0.000 0.248 213 I C 1.861 177.924 176.117 -0.091 0.000 1.115 213 I CA 1.419 62.668 61.300 -0.085 0.000 1.392 213 I CB -0.446 37.514 38.000 -0.067 0.000 1.065 213 I HN 0.402 nan 8.210 nan 0.000 0.418 214 N N 0.773 119.395 118.700 -0.130 0.000 2.383 214 N HA 0.030 4.770 4.740 0.001 0.000 0.192 214 N C 1.252 176.713 175.510 -0.081 0.000 1.141 214 N CA 0.979 53.972 53.050 -0.095 0.000 0.851 214 N CB 0.874 39.292 38.487 -0.115 0.000 0.976 214 N HN 0.524 nan 8.380 nan 0.000 0.465 215 G N 0.675 109.417 108.800 -0.097 0.000 2.176 215 G HA2 -0.196 3.764 3.960 0.001 0.000 0.232 215 G HA3 -0.196 3.764 3.960 0.001 0.000 0.232 215 G C -0.353 174.494 174.900 -0.090 0.000 0.986 215 G CA -0.330 44.718 45.100 -0.085 0.000 0.643 215 G HN 0.257 nan 8.290 nan 0.000 0.522 216 D N 0.912 121.247 120.400 -0.108 0.000 2.456 216 D HA 0.421 5.061 4.640 0.001 0.000 0.219 216 D C 1.469 177.602 176.300 -0.278 0.000 1.126 216 D CA -0.317 53.644 54.000 -0.065 0.000 0.890 216 D CB 0.206 40.999 40.800 -0.011 0.000 1.025 216 D HN 0.643 nan 8.370 nan 0.000 0.511 217 R N 3.253 123.502 120.500 -0.417 0.000 2.616 217 R HA 0.109 4.450 4.340 0.001 0.000 0.427 217 R C 1.477 177.254 176.300 -0.871 0.000 1.030 217 R CA -0.568 54.987 56.100 -0.908 0.000 1.133 217 R CB -0.538 29.441 30.300 -0.534 0.000 1.444 217 R HN 0.316 nan 8.270 nan 0.000 0.578 218 W N 1.442 122.415 121.300 -0.544 0.000 2.363 218 W HA -0.165 4.495 4.660 0.001 0.000 0.296 218 W C 0.934 177.289 176.519 -0.274 0.000 1.212 218 W CA 0.593 57.759 57.345 -0.298 0.000 1.260 218 W CB -1.097 28.295 29.460 -0.113 0.000 1.131 218 W HN 0.100 nan 8.180 nan 0.000 0.530 219 F N 0.945 120.330 119.950 -0.942 0.000 2.494 219 F HA 0.203 4.731 4.527 0.001 0.000 0.298 219 F C 1.156 176.736 175.800 -0.366 0.000 1.106 219 F CA -0.252 57.247 58.000 -0.835 0.000 1.452 219 F CB -1.571 36.697 39.000 -1.219 0.000 1.085 219 F HN -0.301 nan 8.300 nan 0.000 0.569 220 L N 2.009 122.915 121.223 -0.529 0.000 2.473 220 L HA 0.142 4.482 4.340 0.001 0.000 0.268 220 L C 0.003 176.804 176.870 -0.115 0.000 1.215 220 L CA -0.200 54.476 54.840 -0.272 0.000 0.823 220 L CB 0.473 42.316 42.059 -0.361 0.000 1.099 220 L HN 0.409 nan 8.230 nan 0.000 0.483 221 N N -0.313 118.352 118.700 -0.057 0.000 2.902 221 N HA 0.282 5.023 4.740 0.001 0.000 0.268 221 N C -0.121 175.356 175.510 -0.055 0.000 1.450 221 N CA -0.972 52.080 53.050 0.004 0.000 0.819 221 N CB 0.923 39.486 38.487 0.127 0.000 1.540 221 N HN 0.377 nan 8.380 nan 0.000 0.545 222 R N -1.068 119.357 120.500 -0.124 0.000 2.297 222 R HA 0.262 4.603 4.340 0.001 0.000 0.197 222 R C -0.494 175.467 176.300 -0.564 0.000 0.943 222 R CA 0.303 56.168 56.100 -0.391 0.000 1.038 222 R CB -0.156 29.791 30.300 -0.588 0.000 0.957 222 R HN 0.478 nan 8.270 nan 0.000 0.484 223 F N -1.503 118.435 119.950 -0.021 0.000 2.544 223 F HA 0.435 4.962 4.527 0.001 0.000 0.378 223 F C 0.818 176.607 175.800 -0.019 0.000 1.112 223 F CA -0.533 57.458 58.000 -0.014 0.000 1.115 223 F CB 0.988 39.985 39.000 -0.005 0.000 1.436 223 F HN -0.314 nan 8.300 nan 0.000 0.496 224 T N -1.726 112.964 114.554 0.226 0.000 2.681 224 T HA 0.578 4.928 4.350 0.001 0.000 0.296 224 T C -1.231 173.530 174.700 0.102 0.000 1.157 224 T CA -0.304 61.860 62.100 0.107 0.000 1.025 224 T CB 1.664 70.570 68.868 0.062 0.000 1.441 224 T HN 0.791 nan 8.240 nan 0.000 0.504 225 T N -0.235 114.358 114.554 0.064 0.000 2.792 225 T HA 0.582 4.932 4.350 0.001 0.000 0.303 225 T C -1.121 173.619 174.700 0.066 0.000 1.310 225 T CA -0.302 61.842 62.100 0.073 0.000 1.007 225 T CB 1.733 70.659 68.868 0.096 0.000 1.335 225 T HN 0.616 nan 8.240 nan 0.000 0.504 226 T N 2.243 116.846 114.554 0.082 0.000 2.907 226 T HA 0.415 4.765 4.350 0.001 0.000 0.284 226 T C 1.541 176.310 174.700 0.115 0.000 1.004 226 T CA -0.574 61.573 62.100 0.079 0.000 1.063 226 T CB 0.761 69.671 68.868 0.069 0.000 0.992 226 T HN 0.563 nan 8.240 nan 0.000 0.483 227 L N 3.573 124.859 121.223 0.105 0.000 2.079 227 L HA -0.168 4.173 4.340 0.001 0.000 0.210 227 L C 2.242 179.221 176.870 0.182 0.000 1.081 227 L CA 1.721 56.650 54.840 0.148 0.000 0.752 227 L CB -0.241 41.887 42.059 0.115 0.000 0.896 227 L HN 0.698 nan 8.230 nan 0.000 0.433 228 N N -0.303 118.471 118.700 0.124 0.000 2.142 228 N HA -0.205 4.535 4.740 0.001 0.000 0.186 228 N C 1.467 177.037 175.510 0.099 0.000 1.023 228 N CA 1.507 54.618 53.050 0.101 0.000 0.852 228 N CB 0.086 38.615 38.487 0.070 0.000 0.998 228 N HN 0.276 nan 8.380 nan 0.000 0.424 229 D N -0.602 119.863 120.400 0.108 0.000 2.178 229 D HA -0.143 4.497 4.640 0.001 0.000 0.202 229 D C 1.501 177.877 176.300 0.127 0.000 0.974 229 D CA 0.567 54.624 54.000 0.095 0.000 0.841 229 D CB -0.235 40.617 40.800 0.086 0.000 0.953 229 D HN 0.311 nan 8.370 nan 0.000 0.478 230 F N 2.193 122.160 119.950 0.029 0.000 2.163 230 F HA -0.095 4.433 4.527 0.001 0.000 0.297 230 F C 1.861 177.683 175.800 0.037 0.000 1.094 230 F CA 0.996 59.011 58.000 0.025 0.000 1.290 230 F CB -0.165 38.854 39.000 0.031 0.000 1.017 230 F HN -0.183 nan 8.300 nan 0.000 0.483 231 N N 0.912 119.614 118.700 0.003 0.000 2.188 231 N HA -0.144 4.596 4.740 0.001 0.000 0.184 231 N C 2.139 177.582 175.510 -0.111 0.000 1.018 231 N CA 1.364 54.358 53.050 -0.093 0.000 0.858 231 N CB -0.577 37.945 38.487 0.058 0.000 0.989 231 N HN 0.362 nan 8.380 nan 0.000 0.426 232 L N 0.365 121.558 121.223 -0.051 0.000 2.012 232 L HA -0.148 4.192 4.340 0.001 0.000 0.210 232 L C 2.182 179.010 176.870 -0.072 0.000 1.073 232 L CA 1.007 55.822 54.840 -0.042 0.000 0.748 232 L CB -0.441 41.612 42.059 -0.010 0.000 0.891 232 L HN -0.005 nan 8.230 nan 0.000 0.431 233 V N -0.164 119.690 119.914 -0.100 0.000 2.255 233 V HA -0.242 3.879 4.120 0.001 0.000 0.243 233 V C 2.742 178.781 176.094 -0.092 0.000 1.038 233 V CA 1.681 63.942 62.300 -0.064 0.000 1.008 233 V CB -0.886 30.899 31.823 -0.063 0.000 0.645 233 V HN 0.467 nan 8.190 nan 0.000 0.449 234 A N -0.477 122.108 122.820 -0.391 0.000 1.884 234 A HA -0.353 3.968 4.320 0.001 0.000 0.219 234 A C 2.185 179.715 177.584 -0.089 0.000 1.197 234 A CA 2.780 54.558 52.037 -0.433 0.000 0.637 234 A CB -0.685 17.813 19.000 -0.837 0.000 0.827 234 A HN 0.482 nan 8.150 nan 0.000 0.450 235 M N -0.570 118.981 119.600 -0.082 0.000 2.346 235 M HA -0.149 4.332 4.480 0.001 0.000 0.263 235 M C 1.783 178.065 176.300 -0.030 0.000 1.064 235 M CA 1.223 56.515 55.300 -0.013 0.000 1.083 235 M CB -0.064 32.524 32.600 -0.020 0.000 1.399 235 M HN 0.247 nan 8.290 nan 0.000 0.435 236 K N -0.609 119.740 120.400 -0.087 0.000 2.025 236 K HA -0.081 4.240 4.320 0.001 0.000 0.207 236 K C 1.296 177.722 176.600 -0.289 0.000 1.049 236 K CA 1.605 57.757 56.287 -0.225 0.000 0.933 236 K CB -0.911 31.364 32.500 -0.375 0.000 0.714 236 K HN 0.407 nan 8.250 nan 0.000 0.438 237 Y N 1.478 121.749 120.300 -0.048 0.000 2.473 237 Y HA 0.004 4.554 4.550 0.001 0.000 0.329 237 Y C 0.315 176.318 175.900 0.172 0.000 1.207 237 Y CA -0.128 57.981 58.100 0.015 0.000 1.266 237 Y CB -0.928 37.467 38.460 -0.108 0.000 1.091 237 Y HN 0.236 nan 8.280 nan 0.000 0.501 238 N N -0.481 118.326 118.700 0.178 0.000 2.740 238 N HA -0.273 4.467 4.740 0.001 0.000 0.248 238 N C -1.394 174.252 175.510 0.227 0.000 1.062 238 N CA 0.318 53.461 53.050 0.156 0.000 0.704 238 N CB -1.610 36.934 38.487 0.094 0.000 0.968 238 N HN 0.283 nan 8.380 nan 0.000 0.547 239 Y N 0.456 120.760 120.300 0.007 0.000 2.352 239 Y HA 0.400 4.950 4.550 0.001 0.000 0.326 239 Y C 1.056 176.955 175.900 -0.003 0.000 1.166 239 Y CA -0.840 57.259 58.100 -0.001 0.000 1.182 239 Y CB 0.853 39.297 38.460 -0.028 0.000 1.216 239 Y HN 0.061 nan 8.280 nan 0.000 0.474 240 E N 3.950 124.194 120.200 0.073 0.000 2.442 240 E HA 0.050 4.400 4.350 0.001 0.000 0.262 240 E C -2.389 174.290 176.600 0.132 0.000 1.004 240 E CA -1.307 55.135 56.400 0.071 0.000 0.928 240 E CB 0.523 30.238 29.700 0.024 0.000 0.937 240 E HN 0.322 nan 8.360 nan 0.000 0.446 241 P HA 0.021 nan 4.420 nan 0.000 0.271 241 P C -0.436 177.006 177.300 0.237 0.000 1.216 241 P CA -0.312 62.880 63.100 0.154 0.000 0.776 241 P CB 0.425 32.202 31.700 0.128 0.000 0.881 242 L N 3.803 125.210 121.223 0.306 0.000 2.350 242 L HA 0.535 4.876 4.340 0.001 0.000 0.275 242 L C 0.184 177.255 176.870 0.335 0.000 1.099 242 L CA 0.435 55.496 54.840 0.368 0.000 0.808 242 L CB 0.624 42.931 42.059 0.414 0.000 1.149 242 L HN 0.491 nan 8.230 nan 0.000 0.442 243 T N 0.559 115.358 114.554 0.409 0.000 2.924 243 T HA 0.324 4.675 4.350 0.001 0.000 0.291 243 T C 0.591 175.357 174.700 0.110 0.000 1.045 243 T CA -0.543 61.660 62.100 0.171 0.000 1.015 243 T CB 1.453 70.318 68.868 -0.005 0.000 1.103 243 T HN 0.549 nan 8.240 nan 0.000 0.496 244 Q N 0.445 120.278 119.800 0.056 0.000 2.112 244 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 244 Q C 1.708 177.720 176.000 0.020 0.000 0.987 244 Q CA 2.313 58.142 55.803 0.043 0.000 0.858 244 Q CB -0.734 28.022 28.738 0.029 0.000 0.905 244 Q HN 0.881 nan 8.270 nan 0.000 0.420 245 D N -1.497 118.876 120.400 -0.046 0.000 2.182 245 D HA -0.186 4.454 4.640 0.001 0.000 0.201 245 D C 1.439 177.724 176.300 -0.026 0.000 0.986 245 D CA 1.140 55.098 54.000 -0.070 0.000 0.847 245 D CB 0.005 40.715 40.800 -0.151 0.000 0.942 245 D HN 0.415 nan 8.370 nan 0.000 0.467 246 H N -0.585 118.529 119.070 0.072 0.000 2.333 246 H HA -0.000 4.556 4.556 0.001 0.000 0.302 246 H C 2.420 177.778 175.328 0.049 0.000 1.075 246 H CA 1.001 57.094 56.048 0.075 0.000 1.348 246 H CB -0.585 29.233 29.762 0.094 0.000 1.393 246 H HN 0.063 nan 8.280 nan 0.000 0.509 247 V N 1.656 121.673 119.914 0.172 0.000 2.324 247 V HA -0.254 3.866 4.120 0.001 0.000 0.250 247 V C 1.919 178.041 176.094 0.046 0.000 1.060 247 V CA 2.151 64.504 62.300 0.088 0.000 1.042 247 V CB -0.374 31.488 31.823 0.065 0.000 0.650 247 V HN 0.357 nan 8.190 nan 0.000 0.450 248 D N -0.349 120.079 120.400 0.047 0.000 2.219 248 D HA -0.064 4.577 4.640 0.001 0.000 0.205 248 D C 2.010 178.317 176.300 0.012 0.000 0.970 248 D CA 1.007 55.021 54.000 0.023 0.000 0.851 248 D CB -0.135 40.681 40.800 0.027 0.000 0.943 248 D HN 0.411 nan 8.370 nan 0.000 0.488 249 I N 0.299 120.895 120.570 0.044 0.000 2.493 249 I HA -0.168 4.003 4.170 0.001 0.000 0.254 249 I C 1.837 177.899 176.117 -0.090 0.000 1.160 249 I CA 0.563 61.876 61.300 0.021 0.000 1.445 249 I CB -0.021 38.053 38.000 0.123 0.000 1.086 249 I HN -0.033 nan 8.210 nan 0.000 0.433 250 L N 0.475 121.649 121.223 -0.083 0.000 2.610 250 L HA 0.048 4.388 4.340 0.001 0.000 0.232 250 L C 2.456 179.174 176.870 -0.255 0.000 1.149 250 L CA 0.241 54.958 54.840 -0.204 0.000 0.872 250 L CB -0.747 41.221 42.059 -0.151 0.000 0.992 250 L HN 0.234 nan 8.230 nan 0.000 0.447 251 G N 1.647 110.357 108.800 -0.150 0.000 2.553 251 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 251 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 251 G C -0.647 174.158 174.900 -0.158 0.000 1.195 251 G CA 0.908 45.934 45.100 -0.123 0.000 0.779 251 G HN 0.304 nan 8.290 nan 0.000 0.577 252 P HA -0.072 nan 4.420 nan 0.000 0.214 252 P C 2.190 179.369 177.300 -0.202 0.000 1.163 252 P CA 0.852 63.857 63.100 -0.158 0.000 0.889 252 P CB -0.198 31.406 31.700 -0.160 0.000 0.790 253 L N -1.031 119.999 121.223 -0.322 0.000 2.042 253 L HA -0.201 4.140 4.340 0.001 0.000 0.210 253 L C 2.625 179.246 176.870 -0.416 0.000 1.076 253 L CA 1.864 56.458 54.840 -0.409 0.000 0.749 253 L CB -1.154 40.498 42.059 -0.679 0.000 0.893 253 L HN 0.083 nan 8.230 nan 0.000 0.432 254 S N -0.322 115.070 115.700 -0.512 0.000 2.370 254 S HA -0.205 4.266 4.470 0.001 0.000 0.226 254 S C 2.098 176.675 174.600 -0.038 0.000 1.033 254 S CA 1.315 59.417 58.200 -0.162 0.000 1.011 254 S CB -0.087 63.044 63.200 -0.115 0.000 0.852 254 S HN 0.442 nan 8.310 nan 0.000 0.457 255 A N 0.654 123.427 122.820 -0.080 0.000 1.898 255 A HA -0.091 4.229 4.320 0.001 0.000 0.216 255 A C 2.180 179.747 177.584 -0.029 0.000 1.181 255 A CA 1.640 53.652 52.037 -0.042 0.000 0.620 255 A CB -0.906 18.065 19.000 -0.049 0.000 0.819 255 A HN 0.716 nan 8.150 nan 0.000 0.442 256 Q N -0.419 119.355 119.800 -0.043 0.000 2.084 256 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 256 Q C 2.065 178.066 176.000 0.002 0.000 0.978 256 Q CA 2.329 58.118 55.803 -0.024 0.000 0.844 256 Q CB -0.182 28.535 28.738 -0.035 0.000 0.898 256 Q HN 0.782 nan 8.270 nan 0.000 0.426 257 T N -4.558 110.019 114.554 0.039 0.000 3.057 257 T HA 0.226 4.576 4.350 0.001 0.000 0.254 257 T C 1.260 175.982 174.700 0.037 0.000 1.094 257 T CA 0.590 62.725 62.100 0.059 0.000 1.088 257 T CB 0.382 69.340 68.868 0.151 0.000 0.934 257 T HN 0.502 nan 8.240 nan 0.000 0.497 258 G N 1.608 110.431 108.800 0.039 0.000 2.153 258 G HA2 -0.211 3.749 3.960 0.001 0.000 0.252 258 G HA3 -0.211 3.749 3.960 0.001 0.000 0.252 258 G C -0.011 174.905 174.900 0.027 0.000 0.994 258 G CA 0.268 45.379 45.100 0.018 0.000 0.698 258 G HN 0.677 nan 8.290 nan 0.000 0.521 259 I N 1.224 121.842 120.570 0.081 0.000 2.354 259 I HA 0.559 4.730 4.170 0.001 0.000 0.286 259 I C 0.912 177.111 176.117 0.136 0.000 1.007 259 I CA -0.671 60.667 61.300 0.064 0.000 1.167 259 I CB 1.553 39.546 38.000 -0.012 0.000 1.320 259 I HN 0.262 nan 8.210 nan 0.000 0.458 260 A N 5.596 128.453 122.820 0.063 0.000 2.511 260 A HA 0.180 4.500 4.320 0.001 0.000 0.242 260 A C 1.392 179.029 177.584 0.088 0.000 1.069 260 A CA -0.239 51.837 52.037 0.065 0.000 0.763 260 A CB 0.490 19.503 19.000 0.022 0.000 1.001 260 A HN 0.660 nan 8.150 nan 0.000 0.498 261 V N 3.012 122.992 119.914 0.111 0.000 2.317 261 V HA -0.305 3.815 4.120 0.001 0.000 0.251 261 V C 2.330 178.412 176.094 -0.020 0.000 1.065 261 V CA 2.524 64.887 62.300 0.104 0.000 1.049 261 V CB -0.892 30.965 31.823 0.057 0.000 0.651 261 V HN 0.816 nan 8.190 nan 0.000 0.450 262 L N -0.529 120.675 121.223 -0.032 0.000 2.376 262 L HA -0.103 4.238 4.340 0.001 0.000 0.219 262 L C 2.063 178.894 176.870 -0.064 0.000 1.133 262 L CA 0.937 55.735 54.840 -0.071 0.000 0.816 262 L CB -0.488 41.557 42.059 -0.024 0.000 0.933 262 L HN 0.345 nan 8.230 nan 0.000 0.449 263 D N -0.527 119.848 120.400 -0.042 0.000 2.137 263 D HA -0.168 4.472 4.640 0.001 0.000 0.202 263 D C 2.022 178.275 176.300 -0.079 0.000 0.970 263 D CA 0.949 54.924 54.000 -0.041 0.000 0.837 263 D CB 0.042 40.817 40.800 -0.040 0.000 0.981 263 D HN 0.087 nan 8.370 nan 0.000 0.475 264 M N 0.033 119.559 119.600 -0.124 0.000 2.175 264 M HA -0.095 4.386 4.480 0.001 0.000 0.264 264 M C 1.836 178.021 176.300 -0.191 0.000 1.063 264 M CA 1.222 56.406 55.300 -0.194 0.000 1.119 264 M CB -0.374 32.033 32.600 -0.321 0.000 1.377 264 M HN 0.052 nan 8.290 nan 0.000 0.415 265 C N -0.111 119.028 119.300 -0.268 0.000 2.413 265 C HA -0.106 4.355 4.460 0.001 0.000 0.276 265 C C 2.868 177.759 174.990 -0.165 0.000 1.248 265 C CA 0.975 59.693 59.018 -0.500 0.000 1.742 265 C CB -1.793 25.450 27.740 -0.827 0.000 2.017 265 C HN 0.712 nan 8.230 nan 0.000 0.481 266 A N 0.459 123.235 122.820 -0.072 0.000 1.940 266 A HA -0.021 4.299 4.320 0.001 0.000 0.219 266 A C 2.339 179.941 177.584 0.030 0.000 1.176 266 A CA 2.256 54.310 52.037 0.028 0.000 0.631 266 A CB -0.813 18.221 19.000 0.057 0.000 0.814 266 A HN 0.610 nan 8.150 nan 0.000 0.446 267 A N -0.837 121.979 122.820 -0.007 0.000 1.929 267 A HA 0.065 4.385 4.320 0.001 0.000 0.216 267 A C 2.092 179.662 177.584 -0.024 0.000 1.176 267 A CA 1.583 53.622 52.037 0.004 0.000 0.628 267 A CB -0.514 18.500 19.000 0.023 0.000 0.816 267 A HN 0.654 nan 8.150 nan 0.000 0.444 268 L N 0.267 121.468 121.223 -0.037 0.000 2.093 268 L HA -0.092 4.249 4.340 0.001 0.000 0.208 268 L C 2.266 179.134 176.870 -0.004 0.000 1.085 268 L CA 2.548 57.374 54.840 -0.023 0.000 0.755 268 L CB -0.592 41.506 42.059 0.064 0.000 0.904 268 L HN 0.489 nan 8.230 nan 0.000 0.435 269 K N -0.403 120.056 120.400 0.098 0.000 2.063 269 K HA -0.279 4.041 4.320 0.001 0.000 0.208 269 K C 2.124 178.683 176.600 -0.067 0.000 1.048 269 K CA 2.017 58.328 56.287 0.039 0.000 0.928 269 K CB -0.230 32.352 32.500 0.136 0.000 0.713 269 K HN 0.544 nan 8.250 nan 0.000 0.442 270 E N 0.543 120.727 120.200 -0.027 0.000 2.072 270 E HA -0.141 4.210 4.350 0.001 0.000 0.191 270 E C 2.153 178.722 176.600 -0.053 0.000 0.985 270 E CA 0.754 57.139 56.400 -0.026 0.000 0.801 270 E CB -0.020 29.691 29.700 0.018 0.000 0.750 270 E HN 0.344 nan 8.360 nan 0.000 0.452 271 L N 0.608 121.787 121.223 -0.073 0.000 2.127 271 L HA -0.199 4.141 4.340 0.001 0.000 0.211 271 L C 2.383 179.158 176.870 -0.159 0.000 1.089 271 L CA 0.804 55.595 54.840 -0.082 0.000 0.757 271 L CB -0.186 41.793 42.059 -0.133 0.000 0.899 271 L HN 0.300 nan 8.230 nan 0.000 0.434 272 L N -1.248 119.790 121.223 -0.308 0.000 2.179 272 L HA -0.155 4.185 4.340 0.001 0.000 0.208 272 L C 2.300 178.773 176.870 -0.663 0.000 1.096 272 L CA 0.948 55.403 54.840 -0.641 0.000 0.779 272 L CB -0.193 41.263 42.059 -1.006 0.000 0.922 272 L HN 0.311 nan 8.230 nan 0.000 0.443 273 Q N -0.605 118.997 119.800 -0.331 0.000 2.424 273 Q HA 0.013 4.354 4.340 0.001 0.000 0.204 273 Q C 0.896 176.886 176.000 -0.017 0.000 0.933 273 Q CA 0.507 56.253 55.803 -0.094 0.000 0.929 273 Q CB 0.345 29.075 28.738 -0.013 0.000 1.037 273 Q HN 0.428 nan 8.270 nan 0.000 0.511 274 N N -0.732 117.952 118.700 -0.027 0.000 2.166 274 N HA 0.155 4.895 4.740 0.001 0.000 0.213 274 N C 0.323 175.858 175.510 0.042 0.000 1.222 274 N CA 0.878 53.943 53.050 0.025 0.000 0.900 274 N CB 1.500 40.015 38.487 0.048 0.000 1.055 274 N HN 0.196 nan 8.380 nan 0.000 0.515 275 G N 1.422 110.235 108.800 0.021 0.000 2.796 275 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 275 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 275 G C 0.474 175.453 174.900 0.132 0.000 1.381 275 G CA 0.097 45.230 45.100 0.054 0.000 0.867 275 G HN 0.142 nan 8.290 nan 0.000 0.552 276 M N 0.346 120.044 119.600 0.164 0.000 2.502 276 M HA 0.203 4.683 4.480 0.001 0.000 0.243 276 M C 1.067 177.435 176.300 0.114 0.000 1.130 276 M CA 0.701 56.174 55.300 0.288 0.000 1.055 276 M CB -0.206 32.585 32.600 0.319 0.000 1.457 276 M HN 0.665 nan 8.290 nan 0.000 0.488 277 N N 1.323 120.056 118.700 0.057 0.000 2.727 277 N HA -0.191 4.549 4.740 0.001 0.000 0.251 277 N C 0.760 176.235 175.510 -0.059 0.000 1.040 277 N CA -0.062 52.982 53.050 -0.009 0.000 0.712 277 N CB -1.040 37.428 38.487 -0.031 0.000 0.912 277 N HN 0.720 nan 8.380 nan 0.000 0.545 278 G N -0.611 108.174 108.800 -0.025 0.000 2.353 278 G HA2 -0.414 3.546 3.960 0.001 0.000 0.258 278 G HA3 -0.414 3.546 3.960 0.001 0.000 0.258 278 G C 0.553 175.411 174.900 -0.070 0.000 1.013 278 G CA 0.987 46.063 45.100 -0.039 0.000 0.622 278 G HN 0.510 nan 8.290 nan 0.000 0.535 279 R N 0.803 121.208 120.500 -0.157 0.000 2.995 279 R HA 0.490 4.831 4.340 0.001 0.000 0.287 279 R C 0.876 177.174 176.300 -0.005 0.000 1.168 279 R CA 1.133 57.080 56.100 -0.255 0.000 1.183 279 R CB -0.032 29.778 30.300 -0.817 0.000 1.157 279 R HN 0.621 nan 8.270 nan 0.000 0.577 280 T N -2.496 112.110 114.554 0.087 0.000 2.864 280 T HA 0.609 4.960 4.350 0.001 0.000 0.299 280 T C -0.355 174.599 174.700 0.423 0.000 1.166 280 T CA -0.844 61.401 62.100 0.242 0.000 1.007 280 T CB 1.278 70.234 68.868 0.146 0.000 1.219 280 T HN 0.383 nan 8.240 nan 0.000 0.506 281 I N 2.457 123.239 120.570 0.354 0.000 2.468 281 I HA 0.355 4.526 4.170 0.001 0.000 0.284 281 I C 0.244 176.388 176.117 0.046 0.000 1.038 281 I CA -0.963 60.452 61.300 0.191 0.000 1.083 281 I CB 1.462 39.438 38.000 -0.040 0.000 1.223 281 I HN 0.812 nan 8.210 nan 0.000 0.443 282 L N 6.121 127.324 121.223 -0.033 0.000 4.001 282 L HA -0.364 3.977 4.340 0.001 0.000 0.413 282 L C 1.141 178.098 176.870 0.144 0.000 1.185 282 L CA 0.816 55.636 54.840 -0.034 0.000 0.963 282 L CB -1.545 40.357 42.059 -0.262 0.000 1.976 282 L HN 1.122 nan 8.230 nan 0.000 0.939 283 G N -1.511 107.384 108.800 0.158 0.000 4.391 283 G HA2 -0.343 3.618 3.960 0.001 0.000 0.210 283 G HA3 -0.343 3.618 3.960 0.001 0.000 0.210 283 G C 0.210 175.224 174.900 0.190 0.000 1.547 283 G CA 0.401 45.596 45.100 0.159 0.000 1.103 283 G HN 0.774 nan 8.290 nan 0.000 0.637 284 S N 1.512 117.363 115.700 0.252 0.000 2.558 284 S HA 0.297 4.767 4.470 0.001 0.000 0.297 284 S C 1.754 176.478 174.600 0.205 0.000 1.283 284 S CA 1.899 60.225 58.200 0.210 0.000 1.044 284 S CB 0.560 63.883 63.200 0.203 0.000 0.789 284 S HN 1.767 nan 8.310 nan 0.000 0.500 285 T N 2.193 116.823 114.554 0.127 0.000 3.069 285 T HA 0.312 4.662 4.350 0.001 0.000 0.252 285 T C 0.628 175.389 174.700 0.101 0.000 1.053 285 T CA 0.132 62.304 62.100 0.120 0.000 0.964 285 T CB -0.777 68.137 68.868 0.077 0.000 1.005 285 T HN 0.695 nan 8.240 nan 0.000 0.532 286 I N -1.805 118.801 120.570 0.060 0.000 2.957 286 I HA 0.635 4.806 4.170 0.001 0.000 0.310 286 I C -0.983 175.071 176.117 -0.106 0.000 1.063 286 I CA -2.078 59.221 61.300 -0.002 0.000 1.033 286 I CB 1.806 39.779 38.000 -0.044 0.000 1.230 286 I HN -0.186 nan 8.210 nan 0.000 0.447 287 L N 3.407 124.561 121.223 -0.115 0.000 2.325 287 L HA 0.316 4.657 4.340 0.001 0.000 0.284 287 L C 0.236 176.800 176.870 -0.510 0.000 1.089 287 L CA -0.255 54.444 54.840 -0.235 0.000 0.836 287 L CB -0.023 42.047 42.059 0.018 0.000 1.184 287 L HN 0.556 nan 8.230 nan 0.000 0.444 288 E N 3.515 122.991 120.200 -1.207 0.000 2.344 288 E HA 0.003 4.353 4.350 0.001 0.000 0.270 288 E C -0.029 176.274 176.600 -0.496 0.000 1.021 288 E CA 0.107 55.927 56.400 -0.967 0.000 0.887 288 E CB 1.288 30.042 29.700 -1.577 0.000 0.997 288 E HN 0.536 nan 8.360 nan 0.000 0.429 289 D N 2.077 122.322 120.400 -0.259 0.000 2.623 289 D HA 0.014 4.655 4.640 0.001 0.000 0.252 289 D C 0.001 176.251 176.300 -0.084 0.000 1.294 289 D CA -0.082 53.836 54.000 -0.137 0.000 0.824 289 D CB 0.195 40.884 40.800 -0.186 0.000 1.070 289 D HN 0.268 nan 8.370 nan 0.000 0.487 290 E N 0.172 120.342 120.200 -0.050 0.000 2.789 290 E HA 0.155 4.505 4.350 0.001 0.000 0.208 290 E C -0.788 175.681 176.600 -0.218 0.000 0.988 290 E CA -0.334 55.979 56.400 -0.145 0.000 1.092 290 E CB 0.506 30.058 29.700 -0.248 0.000 1.066 290 E HN 0.160 nan 8.360 nan 0.000 0.465 291 F N 1.446 121.398 119.950 0.002 0.000 2.460 291 F HA 0.148 4.676 4.527 0.001 0.000 0.341 291 F C 0.984 176.857 175.800 0.122 0.000 1.130 291 F CA -0.847 57.215 58.000 0.104 0.000 0.962 291 F CB 1.448 40.607 39.000 0.264 0.000 1.171 291 F HN -0.203 nan 8.300 nan 0.000 0.436 292 T N 0.652 115.357 114.554 0.251 0.000 2.788 292 T HA 0.254 4.604 4.350 0.001 0.000 0.287 292 T C -1.989 172.869 174.700 0.263 0.000 1.007 292 T CA -1.687 60.570 62.100 0.262 0.000 1.005 292 T CB 1.344 70.407 68.868 0.325 0.000 1.012 292 T HN 0.233 nan 8.240 nan 0.000 0.530 293 P HA -0.021 nan 4.420 nan 0.000 0.216 293 P C 1.064 178.298 177.300 -0.110 0.000 1.150 293 P CA 1.079 64.144 63.100 -0.058 0.000 0.837 293 P CB -0.175 31.369 31.700 -0.259 0.000 0.786 294 F N -0.015 119.990 119.950 0.091 0.000 2.113 294 F HA -0.150 4.378 4.527 0.001 0.000 0.297 294 F C 2.051 177.917 175.800 0.109 0.000 1.103 294 F CA 1.319 59.372 58.000 0.089 0.000 1.248 294 F CB -1.481 37.572 39.000 0.088 0.000 0.999 294 F HN -0.080 nan 8.300 nan 0.000 0.475 295 D N 0.377 120.971 120.400 0.323 0.000 2.149 295 D HA -0.146 4.494 4.640 0.001 0.000 0.198 295 D C 2.537 179.011 176.300 0.290 0.000 0.990 295 D CA 1.264 55.415 54.000 0.252 0.000 0.839 295 D CB -0.778 40.173 40.800 0.251 0.000 0.948 295 D HN 0.135 nan 8.370 nan 0.000 0.460 296 V N 0.822 120.918 119.914 0.303 0.000 2.295 296 V HA -0.208 3.913 4.120 0.001 0.000 0.246 296 V C 2.692 178.889 176.094 0.172 0.000 1.049 296 V CA 1.087 63.550 62.300 0.273 0.000 1.024 296 V CB -0.448 31.466 31.823 0.152 0.000 0.648 296 V HN 0.068 nan 8.190 nan 0.000 0.447 297 V N -0.524 119.450 119.914 0.099 0.000 2.427 297 V HA -0.236 3.884 4.120 0.001 0.000 0.248 297 V C 2.520 178.667 176.094 0.089 0.000 1.051 297 V CA 2.159 64.495 62.300 0.060 0.000 1.048 297 V CB -0.679 31.152 31.823 0.012 0.000 0.666 297 V HN 0.449 nan 8.190 nan 0.000 0.456 298 R N -0.226 120.345 120.500 0.118 0.000 2.082 298 R HA -0.167 4.173 4.340 0.001 0.000 0.228 298 R C 2.493 178.834 176.300 0.068 0.000 1.140 298 R CA 1.936 58.092 56.100 0.093 0.000 0.920 298 R CB -0.326 30.028 30.300 0.090 0.000 0.828 298 R HN 0.541 nan 8.270 nan 0.000 0.430 299 Q N -0.683 119.161 119.800 0.073 0.000 2.181 299 Q HA -0.203 4.138 4.340 0.001 0.000 0.205 299 Q C 2.288 178.342 176.000 0.091 0.000 0.980 299 Q CA 1.496 57.320 55.803 0.035 0.000 0.862 299 Q CB -0.016 28.690 28.738 -0.053 0.000 0.905 299 Q HN 0.482 nan 8.270 nan 0.000 0.429 300 C N -0.378 119.011 119.300 0.148 0.000 2.564 300 C HA 0.026 4.486 4.460 0.001 0.000 0.281 300 C C 2.088 177.122 174.990 0.074 0.000 1.314 300 C CA 0.206 59.303 59.018 0.131 0.000 1.706 300 C CB -0.305 27.509 27.740 0.125 0.000 2.109 300 C HN 0.322 nan 8.230 nan 0.000 0.502 301 S N 0.857 116.594 115.700 0.062 0.000 2.871 301 S HA 0.285 4.756 4.470 0.001 0.000 0.254 301 S C 1.149 175.775 174.600 0.043 0.000 1.088 301 S CA 0.337 58.564 58.200 0.045 0.000 1.166 301 S CB -0.861 62.363 63.200 0.040 0.000 0.826 301 S HN 0.791 nan 8.310 nan 0.000 0.471 302 G N 1.816 110.642 108.800 0.042 0.000 2.019 302 G HA2 -0.196 3.765 3.960 0.001 0.000 0.240 302 G HA3 -0.196 3.765 3.960 0.001 0.000 0.240 302 G C 0.265 175.186 174.900 0.035 0.000 0.699 302 G CA 0.028 45.148 45.100 0.033 0.000 1.045 302 G HN 0.400 nan 8.290 nan 0.000 0.365 303 V N 0.000 119.937 119.914 0.038 0.000 2.409 303 V HA 0.000 4.120 4.120 0.001 0.000 0.244 303 V CA 0.000 62.324 62.300 0.040 0.000 1.235 303 V CB 0.000 31.846 31.823 0.038 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556