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 1j8a_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 17 V N 4.207 124.120 119.914 -0.001 0.000 2.427 17 V HA 0.688 4.809 4.120 0.001 0.000 0.286 17 V C 1.149 177.246 176.094 0.005 0.000 1.034 17 V CA 0.557 62.854 62.300 -0.005 0.000 0.893 17 V CB 1.324 33.150 31.823 0.004 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.573 112.370 108.800 -0.005 0.000 2.160 18 G HA2 -0.156 3.805 3.960 0.001 0.000 0.251 18 G HA3 -0.156 3.805 3.960 0.001 0.000 0.251 18 G C 0.485 175.397 174.900 0.020 0.000 1.008 18 G CA 0.306 45.403 45.100 -0.005 0.000 0.724 18 G HN 1.281 nan 8.290 nan 0.000 0.514 19 G N -0.669 108.147 108.800 0.027 0.000 2.782 19 G HA2 0.867 4.828 3.960 0.001 0.000 0.201 19 G HA3 0.867 4.828 3.960 0.001 0.000 0.201 19 G C -0.310 174.669 174.900 0.131 0.000 1.374 19 G CA -0.293 44.847 45.100 0.067 0.000 1.039 19 G HN 1.337 nan 8.290 nan 0.000 0.576 20 Y N -3.191 117.087 120.300 -0.037 0.000 2.615 20 Y HA 0.674 5.223 4.550 -0.001 0.000 0.341 20 Y C -0.248 175.623 175.900 -0.049 0.000 1.089 20 Y CA -1.468 56.610 58.100 -0.037 0.000 1.049 20 Y CB 0.545 38.987 38.460 -0.031 0.000 1.296 20 Y HN 0.394 nan 8.280 nan 0.000 0.470 21 T N 1.774 116.348 114.554 0.034 0.000 2.769 21 T HA 0.082 4.433 4.350 0.001 0.000 0.293 21 T C 0.842 175.514 174.700 -0.048 0.000 0.931 21 T CA -0.149 61.920 62.100 -0.052 0.000 1.139 21 T CB 0.117 68.996 68.868 0.017 0.000 0.881 21 T HN 0.914 nan 8.240 nan 0.000 0.532 22 c N 2.827 121.297 118.600 -0.216 0.000 2.429 22 c HA 0.322 4.893 4.570 0.001 0.000 0.277 22 c C 1.696 175.783 174.090 -0.006 0.000 1.262 22 c CA 0.443 56.676 56.329 -0.161 0.000 1.733 22 c CB -1.641 40.721 42.510 -0.246 0.000 2.010 22 c HN 1.236 nan 8.230 nan 0.000 0.483 23 G N -0.786 108.000 108.800 -0.024 0.000 2.742 23 G HA2 0.416 4.377 3.960 0.001 0.000 0.686 23 G HA3 0.416 4.377 3.960 0.001 0.000 0.686 23 G C -0.523 174.368 174.900 -0.014 0.000 1.220 23 G CA -0.488 44.615 45.100 0.004 0.000 0.783 23 G HN 1.014 nan 8.290 nan 0.000 0.646 24 A N 1.360 124.183 122.820 0.005 0.000 2.545 24 A HA 0.537 4.858 4.320 0.001 0.000 0.253 24 A C 1.352 178.937 177.584 0.002 0.000 1.074 24 A CA 1.188 53.232 52.037 0.013 0.000 0.760 24 A CB -0.600 18.416 19.000 0.026 0.000 1.005 24 A HN 2.170 nan 8.150 nan 0.000 0.506 25 N N 0.424 119.122 118.700 -0.003 0.000 2.714 25 N HA -0.229 4.512 4.740 0.001 0.000 0.250 25 N C 0.753 176.240 175.510 -0.039 0.000 1.117 25 N CA 1.270 54.311 53.050 -0.016 0.000 0.719 25 N CB -1.610 36.880 38.487 0.005 0.000 1.081 25 N HN 0.951 nan 8.380 nan 0.000 0.557 26 T N -4.294 110.227 114.554 -0.055 0.000 3.100 26 T HA 0.210 4.561 4.350 0.001 0.000 0.253 26 T C 0.540 175.179 174.700 -0.101 0.000 1.118 26 T CA 0.374 62.445 62.100 -0.048 0.000 1.058 26 T CB 0.459 69.314 68.868 -0.021 0.000 0.953 26 T HN 0.055 nan 8.240 nan 0.000 0.515 27 V N 3.712 123.502 119.914 -0.208 0.000 2.313 27 V HA 0.299 4.420 4.120 0.001 0.000 0.262 27 V C -1.571 174.216 176.094 -0.512 0.000 1.011 27 V CA -1.683 60.341 62.300 -0.461 0.000 0.858 27 V CB 1.229 32.752 31.823 -0.499 0.000 1.104 27 V HN 0.169 nan 8.190 nan 0.000 0.456 28 P HA -0.159 nan 4.420 nan 0.000 0.225 28 P C 0.988 178.248 177.300 -0.066 0.000 1.148 28 P CA 1.313 64.341 63.100 -0.120 0.000 0.779 28 P CB 0.079 31.782 31.700 0.005 0.000 0.780 29 Y N -1.350 118.975 120.300 0.043 0.000 2.482 29 Y HA 0.392 4.942 4.550 0.000 0.000 0.270 29 Y C 1.175 177.114 175.900 0.065 0.000 1.152 29 Y CA -1.100 57.031 58.100 0.053 0.000 1.292 29 Y CB -1.292 37.195 38.460 0.045 0.000 1.070 29 Y HN -0.140 nan 8.280 nan 0.000 0.528 30 Q N 2.717 122.376 119.800 -0.235 0.000 2.296 30 Q HA 0.401 4.742 4.340 0.001 0.000 0.262 30 Q C -0.585 175.498 176.000 0.138 0.000 0.981 30 Q CA -0.427 55.348 55.803 -0.046 0.000 0.905 30 Q CB 1.312 29.913 28.738 -0.228 0.000 1.186 30 Q HN 0.353 nan 8.270 nan 0.000 0.399 31 V N 1.836 121.876 119.914 0.211 0.000 2.864 31 V HA 0.830 4.950 4.120 0.001 0.000 0.314 31 V C -1.003 175.258 176.094 0.279 0.000 1.073 31 V CA -0.481 61.948 62.300 0.216 0.000 0.956 31 V CB 2.202 34.098 31.823 0.122 0.000 1.023 31 V HN 0.787 nan 8.190 nan 0.000 0.435 32 S N 4.718 120.493 115.700 0.125 0.000 2.449 32 S HA 0.681 5.152 4.470 0.001 0.000 0.310 32 S C -0.712 173.780 174.600 -0.180 0.000 1.096 32 S CA -0.762 57.438 58.200 0.000 0.000 1.095 32 S CB 0.631 63.618 63.200 -0.356 0.000 1.007 32 S HN 0.820 nan 8.310 nan 0.000 0.474 33 L N 5.346 126.332 121.223 -0.394 0.000 2.276 33 L HA 0.516 4.857 4.340 0.001 0.000 0.286 33 L C 0.696 177.132 176.870 -0.723 0.000 1.061 33 L CA -0.631 53.853 54.840 -0.595 0.000 0.807 33 L CB 0.855 42.372 42.059 -0.903 0.000 1.177 33 L HN 0.677 nan 8.230 nan 0.000 0.429 38 G N 0.517 109.017 108.800 -0.499 0.000 2.218 38 G HA2 -0.066 3.895 3.960 0.001 0.000 0.216 38 G HA3 -0.066 3.895 3.960 0.001 0.000 0.216 38 G C -0.213 174.599 174.900 -0.146 0.000 0.994 38 G CA 0.591 45.526 45.100 -0.275 0.000 0.637 38 G HN 1.896 nan 8.290 nan 0.000 0.505 39 Y N -2.356 117.919 120.300 -0.042 0.000 2.662 39 Y HA 0.680 5.230 4.550 0.001 0.000 0.334 39 Y C -0.373 175.529 175.900 0.004 0.000 1.185 39 Y CA -1.363 56.717 58.100 -0.034 0.000 1.074 39 Y CB 0.065 38.509 38.460 -0.027 0.000 1.330 39 Y HN 0.443 nan 8.280 nan 0.000 0.458 40 H N 2.264 121.343 119.070 0.015 0.000 2.886 40 H HA 0.307 4.864 4.556 0.001 0.000 0.329 40 H C -0.078 175.341 175.328 0.151 0.000 1.044 40 H CA 0.514 56.506 56.048 -0.093 0.000 1.456 40 H CB 0.562 30.203 29.762 -0.200 0.000 1.464 40 H HN 0.677 nan 8.280 nan 0.000 0.573 41 F N 0.795 120.343 119.950 -0.670 0.000 2.880 41 F HA 0.440 4.968 4.527 0.002 0.000 0.346 41 F C -0.598 174.955 175.800 -0.410 0.000 1.054 41 F CA -0.703 57.084 58.000 -0.355 0.000 1.151 41 F CB 0.032 39.002 39.000 -0.050 0.000 1.066 41 F HN 0.492 nan 8.300 nan 0.000 0.566 42 c N 0.602 118.502 118.600 -1.166 0.000 3.312 42 c HA 0.742 5.313 4.570 0.001 0.000 0.332 42 c C 0.636 174.541 174.090 -0.308 0.000 1.340 42 c CA -0.584 55.430 56.329 -0.524 0.000 1.265 42 c CB 1.139 43.402 42.510 -0.411 0.000 1.563 42 c HN 0.705 nan 8.230 nan 0.000 0.471 43 G N -0.027 108.791 108.800 0.030 0.000 2.531 43 G HA2 0.803 4.764 3.960 0.001 0.000 0.313 43 G HA3 0.803 4.764 3.960 0.001 0.000 0.313 43 G C -0.221 174.711 174.900 0.053 0.000 1.238 43 G CA 0.239 45.438 45.100 0.165 0.000 0.994 43 G HN 1.459 nan 8.290 nan 0.000 0.493 44 G N -1.890 106.976 108.800 0.110 0.000 2.559 44 G HA2 0.522 4.483 3.960 0.001 0.000 0.291 44 G HA3 0.522 4.483 3.960 0.001 0.000 0.291 44 G C -1.389 173.603 174.900 0.153 0.000 1.424 44 G CA -0.318 44.840 45.100 0.097 0.000 0.786 44 G HN 0.860 nan 8.290 nan 0.000 0.485 45 S N -0.535 115.261 115.700 0.160 0.000 2.561 45 S HA 0.510 4.981 4.470 0.001 0.000 0.303 45 S C -0.780 173.928 174.600 0.181 0.000 1.110 45 S CA -0.497 57.831 58.200 0.213 0.000 1.034 45 S CB 1.698 65.010 63.200 0.186 0.000 1.010 45 S HN 0.748 nan 8.310 nan 0.000 0.482 46 L N 4.952 126.298 121.223 0.205 0.000 2.361 46 L HA 0.439 4.780 4.340 0.001 0.000 0.278 46 L C 0.587 177.547 176.870 0.149 0.000 1.113 46 L CA 0.279 55.219 54.840 0.168 0.000 0.849 46 L CB 0.125 42.281 42.059 0.161 0.000 1.155 46 L HN 0.818 nan 8.230 nan 0.000 0.452 47 I N 0.974 121.628 120.570 0.140 0.000 4.070 47 I HA 0.436 4.607 4.170 0.001 0.000 0.328 47 I C -0.088 176.089 176.117 0.100 0.000 1.298 47 I CA -0.179 61.181 61.300 0.100 0.000 1.173 47 I CB -0.018 38.026 38.000 0.073 0.000 1.051 47 I HN 0.679 nan 8.210 nan 0.000 0.409 48 N N -0.043 118.743 118.700 0.142 0.000 3.339 48 N HA 0.076 4.816 4.740 0.001 0.000 0.275 48 N C 0.385 175.976 175.510 0.135 0.000 1.514 48 N CA -0.036 53.092 53.050 0.131 0.000 0.879 48 N CB 0.546 39.113 38.487 0.134 0.000 1.557 48 N HN -0.092 nan 8.380 nan 0.000 0.524 49 S N -1.385 114.380 115.700 0.108 0.000 2.469 49 S HA -0.139 4.332 4.470 0.001 0.000 0.238 49 S C 0.698 175.327 174.600 0.049 0.000 0.998 49 S CA 1.175 59.418 58.200 0.073 0.000 0.957 49 S CB -0.497 62.735 63.200 0.053 0.000 0.764 49 S HN 0.628 nan 8.310 nan 0.000 0.514 50 Q N -1.308 118.537 119.800 0.075 0.000 2.214 50 Q HA 0.288 4.629 4.340 0.001 0.000 0.229 50 Q C -1.094 174.733 176.000 -0.288 0.000 0.835 50 Q CA -0.201 55.540 55.803 -0.103 0.000 0.953 50 Q CB 0.613 29.263 28.738 -0.148 0.000 1.131 50 Q HN 0.621 nan 8.270 nan 0.000 0.501 51 W N 0.291 121.594 121.300 0.005 0.000 2.915 51 W HA 0.565 5.226 4.660 0.001 0.000 0.337 51 W C -0.870 175.659 176.519 0.017 0.000 1.102 51 W CA -0.649 56.697 57.345 0.001 0.000 1.224 51 W CB 1.478 30.925 29.460 -0.022 0.000 1.416 51 W HN -0.364 nan 8.180 nan 0.000 0.503 52 V N 3.320 123.398 119.914 0.273 0.000 2.604 52 V HA 0.569 4.690 4.120 0.001 0.000 0.305 52 V C -0.913 175.301 176.094 0.201 0.000 1.043 52 V CA -1.171 61.242 62.300 0.188 0.000 0.888 52 V CB 1.858 33.747 31.823 0.110 0.000 0.995 52 V HN 0.330 nan 8.190 nan 0.000 0.429 53 V N 4.017 124.027 119.914 0.160 0.000 2.513 53 V HA 0.868 4.989 4.120 0.001 0.000 0.299 53 V C -0.062 176.100 176.094 0.114 0.000 1.035 53 V CA 0.450 62.838 62.300 0.147 0.000 0.889 53 V CB 1.965 33.868 31.823 0.134 0.000 0.988 53 V HN 1.035 nan 8.190 nan 0.000 0.440 54 S N 4.323 120.079 115.700 0.094 0.000 2.903 54 S HA 0.882 5.353 4.470 0.001 0.000 0.314 54 S C -0.503 174.098 174.600 0.003 0.000 1.177 54 S CA -0.024 58.202 58.200 0.044 0.000 0.859 54 S CB 1.673 64.885 63.200 0.020 0.000 1.265 54 S HN 1.477 nan 8.310 nan 0.000 0.584 55 A N 0.652 123.432 122.820 -0.067 0.000 2.309 55 A HA 0.729 5.049 4.320 0.001 0.000 0.298 55 A C 1.163 178.632 177.584 -0.192 0.000 1.165 55 A CA 0.160 52.115 52.037 -0.135 0.000 0.821 55 A CB 0.387 19.246 19.000 -0.236 0.000 1.102 55 A HN 1.318 nan 8.150 nan 0.000 0.500 56 A N 1.264 123.908 122.820 -0.295 0.000 1.978 56 A HA -0.178 4.143 4.320 0.001 0.000 0.220 56 A C 1.747 179.104 177.584 -0.379 0.000 1.170 56 A CA 1.806 53.544 52.037 -0.497 0.000 0.636 56 A CB -0.987 17.280 19.000 -1.222 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.448 57 H N -2.234 116.691 119.070 -0.243 0.000 2.559 57 H HA -0.001 4.555 4.556 0.001 0.000 0.273 57 H C 1.224 176.614 175.328 0.105 0.000 1.000 57 H CA 1.179 57.253 56.048 0.044 0.000 1.195 57 H CB -0.518 29.338 29.762 0.157 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 0.993 119.500 118.600 -0.155 0.000 2.697 58 c HA 0.072 4.643 4.570 0.001 0.000 0.267 58 c C 0.838 175.014 174.090 0.143 0.000 1.278 58 c CA -0.690 55.656 56.329 0.029 0.000 1.708 58 c CB -2.034 40.464 42.510 -0.020 0.000 1.860 58 c HN 0.592 nan 8.230 nan 0.000 0.589 59 Y N 4.173 124.486 120.300 0.021 0.000 2.712 59 Y HA 0.322 4.872 4.550 0.001 0.000 0.333 59 Y C 0.396 176.294 175.900 -0.004 0.000 1.225 59 Y CA 0.488 58.604 58.100 0.028 0.000 1.499 59 Y CB 0.057 38.523 38.460 0.010 0.000 1.288 59 Y HN 0.510 nan 8.280 nan 0.000 0.575 60 K N 2.594 122.255 120.400 -1.231 0.000 2.642 60 K HA 0.552 4.873 4.320 0.001 0.000 0.290 60 K C -1.400 174.681 176.600 -0.865 0.000 1.006 60 K CA -0.664 54.939 56.287 -1.140 0.000 0.869 60 K CB 0.622 32.712 32.500 -0.684 0.000 1.499 60 K HN 0.596 nan 8.250 nan 0.000 0.403 61 S N -0.415 114.965 115.700 -0.534 0.000 2.652 61 S HA 0.604 5.075 4.470 0.001 0.000 0.270 61 S C 0.898 175.380 174.600 -0.197 0.000 1.243 61 S CA 0.059 58.117 58.200 -0.237 0.000 0.999 61 S CB 0.813 63.956 63.200 -0.096 0.000 0.973 61 S HN 1.740 nan 8.310 nan 0.000 0.544 62 G N 0.451 109.180 108.800 -0.118 0.000 2.225 62 G HA2 -0.204 3.757 3.960 0.001 0.000 0.264 62 G HA3 -0.204 3.757 3.960 0.001 0.000 0.264 62 G C -0.187 174.646 174.900 -0.112 0.000 1.060 62 G CA 0.055 45.089 45.100 -0.110 0.000 0.833 62 G HN 0.788 nan 8.290 nan 0.000 0.498 63 I N 0.154 120.679 120.570 -0.076 0.000 2.428 63 I HA 0.354 4.524 4.170 0.001 0.000 0.289 63 I C 0.765 176.849 176.117 -0.054 0.000 1.019 63 I CA -0.258 61.027 61.300 -0.024 0.000 1.351 63 I CB 1.453 39.474 38.000 0.035 0.000 1.412 63 I HN 0.434 nan 8.210 nan 0.000 0.513 64 Q N 6.188 125.938 119.800 -0.082 0.000 3.018 64 Q HA 0.669 5.009 4.340 0.001 0.000 0.209 64 Q C -1.084 174.840 176.000 -0.127 0.000 1.036 64 Q CA -0.847 54.890 55.803 -0.110 0.000 0.886 64 Q CB 1.780 30.420 28.738 -0.163 0.000 2.058 64 Q HN 0.555 nan 8.270 nan 0.000 0.452 65 R N 0.554 121.025 120.500 -0.050 0.000 3.008 65 R HA 0.272 4.613 4.340 0.001 0.000 0.284 65 R C -1.605 174.760 176.300 0.108 0.000 1.187 65 R CA -0.249 55.881 56.100 0.049 0.000 1.139 65 R CB 0.573 30.777 30.300 -0.159 0.000 1.273 65 R HN 0.397 nan 8.270 nan 0.000 0.410 70 E N 0.500 120.806 120.200 0.177 0.000 2.301 70 E HA 0.387 4.738 4.350 0.001 0.000 0.275 70 E C 0.054 176.845 176.600 0.318 0.000 1.030 70 E CA -0.214 56.312 56.400 0.211 0.000 0.852 70 E CB 2.601 32.380 29.700 0.132 0.000 1.060 70 E HN 0.216 nan 8.360 nan 0.000 0.401 71 D N 1.000 121.551 120.400 0.252 0.000 3.074 71 D HA -0.061 4.580 4.640 0.001 0.000 0.227 71 D C -0.060 176.444 176.300 0.340 0.000 1.553 71 D CA -0.099 54.068 54.000 0.278 0.000 1.347 71 D CB 0.218 41.099 40.800 0.135 0.000 1.021 71 D HN 0.237 nan 8.370 nan 0.000 0.260 72 N N 1.183 119.991 118.700 0.180 0.000 2.420 72 N HA 0.057 4.798 4.740 0.001 0.000 0.262 72 N C 1.171 176.698 175.510 0.027 0.000 1.144 72 N CA -0.021 53.107 53.050 0.130 0.000 0.952 72 N CB 0.587 39.122 38.487 0.080 0.000 1.081 72 N HN 0.430 nan 8.380 nan 0.000 0.480 73 I N 0.305 120.804 120.570 -0.119 0.000 3.444 73 I HA 0.062 4.233 4.170 0.001 0.000 0.287 73 I C 0.498 176.531 176.117 -0.140 0.000 1.302 73 I CA 0.487 61.613 61.300 -0.290 0.000 1.368 73 I CB -0.089 37.489 38.000 -0.704 0.000 1.048 73 I HN 0.203 nan 8.210 nan 0.000 0.487 74 N N 0.753 119.419 118.700 -0.056 0.000 2.205 74 N HA 0.273 5.013 4.740 0.001 0.000 0.201 74 N C -0.455 175.063 175.510 0.013 0.000 1.128 74 N CA 0.261 53.301 53.050 -0.018 0.000 0.867 74 N CB 1.755 40.240 38.487 -0.004 0.000 0.996 74 N HN 0.166 nan 8.380 nan 0.000 0.503 75 V N 1.030 120.959 119.914 0.026 0.000 2.686 75 V HA 0.326 4.447 4.120 0.001 0.000 0.306 75 V C -0.072 176.051 176.094 0.048 0.000 1.065 75 V CA -0.889 61.432 62.300 0.036 0.000 0.894 75 V CB 2.748 34.590 31.823 0.032 0.000 1.004 75 V HN -0.299 nan 8.190 nan 0.000 0.424 76 V N 4.178 124.119 119.914 0.045 0.000 2.405 76 V HA 0.217 4.338 4.120 0.001 0.000 0.264 76 V C 0.947 177.045 176.094 0.006 0.000 1.048 76 V CA 0.226 62.543 62.300 0.028 0.000 0.966 76 V CB 0.733 32.559 31.823 0.006 0.000 1.015 76 V HN 1.031 nan 8.190 nan 0.000 0.477 77 E N 3.435 123.638 120.200 0.005 0.000 2.460 77 E HA 0.284 4.635 4.350 0.001 0.000 0.200 77 E C 1.587 178.179 176.600 -0.012 0.000 1.011 77 E CA 0.641 57.044 56.400 0.004 0.000 0.912 77 E CB 0.803 30.516 29.700 0.023 0.000 0.953 77 E HN 1.017 nan 8.360 nan 0.000 0.494 78 G N 1.330 110.108 108.800 -0.036 0.000 2.296 78 G HA2 -0.167 3.794 3.960 0.001 0.000 0.188 78 G HA3 -0.167 3.794 3.960 0.001 0.000 0.188 78 G C 0.601 175.471 174.900 -0.051 0.000 1.000 78 G CA -0.201 44.872 45.100 -0.046 0.000 0.672 78 G HN 0.123 nan 8.290 nan 0.000 0.483 79 N N 0.787 119.462 118.700 -0.043 0.000 2.200 79 N HA 0.198 4.939 4.740 0.001 0.000 0.224 79 N C -0.023 175.459 175.510 -0.047 0.000 1.179 79 N CA 0.114 53.143 53.050 -0.035 0.000 0.877 79 N CB 0.890 39.374 38.487 -0.006 0.000 1.072 79 N HN 0.517 nan 8.380 nan 0.000 0.519 80 E N 1.026 121.166 120.200 -0.100 0.000 2.390 80 E HA 0.201 4.552 4.350 0.001 0.000 0.261 80 E C -0.172 176.303 176.600 -0.207 0.000 1.076 80 E CA 0.347 56.664 56.400 -0.138 0.000 0.905 80 E CB 0.898 30.414 29.700 -0.307 0.000 0.984 80 E HN 0.032 nan 8.360 nan 0.000 0.427 81 Q N 1.574 121.320 119.800 -0.091 0.000 2.275 81 Q HA 0.341 4.681 4.340 0.001 0.000 0.266 81 Q C -1.339 174.752 176.000 0.153 0.000 1.002 81 Q CA -0.586 55.182 55.803 -0.059 0.000 0.761 81 Q CB 1.143 29.880 28.738 -0.001 0.000 1.255 81 Q HN 0.360 nan 8.270 nan 0.000 0.446 82 F N 3.489 123.420 119.950 -0.031 0.000 2.404 82 F HA 0.551 5.078 4.527 0.001 0.000 0.354 82 F C 0.050 175.826 175.800 -0.041 0.000 1.122 82 F CA -1.212 56.763 58.000 -0.042 0.000 1.080 82 F CB 0.668 39.641 39.000 -0.046 0.000 1.131 82 F HN 0.333 nan 8.300 nan 0.000 0.471 83 I N 2.083 122.731 120.570 0.131 0.000 2.534 83 I HA 0.234 4.405 4.170 0.001 0.000 0.288 83 I C -0.151 175.965 176.117 -0.002 0.000 1.077 83 I CA -0.553 60.774 61.300 0.044 0.000 1.051 83 I CB 2.097 40.106 38.000 0.016 0.000 1.234 83 I HN 0.322 nan 8.210 nan 0.000 0.425 84 S N 3.763 119.453 115.700 -0.016 0.000 2.572 84 S HA 0.448 4.919 4.470 0.001 0.000 0.279 84 S C 0.376 174.942 174.600 -0.058 0.000 1.341 84 S CA -0.629 57.547 58.200 -0.040 0.000 1.043 84 S CB 1.152 64.329 63.200 -0.037 0.000 0.887 84 S HN 0.685 nan 8.310 nan 0.000 0.516 85 A N 1.953 124.736 122.820 -0.062 0.000 2.401 85 A HA 0.415 4.736 4.320 0.001 0.000 0.259 85 A C 1.219 178.756 177.584 -0.077 0.000 1.103 85 A CA -0.231 51.759 52.037 -0.078 0.000 0.789 85 A CB 0.161 19.130 19.000 -0.051 0.000 1.035 85 A HN 0.910 nan 8.150 nan 0.000 0.491 86 S N 1.099 116.732 115.700 -0.111 0.000 2.483 86 S HA 0.220 4.691 4.470 0.001 0.000 0.221 86 S C 0.496 175.056 174.600 -0.067 0.000 1.030 86 S CA 0.566 58.712 58.200 -0.090 0.000 0.925 86 S CB -0.021 63.109 63.200 -0.116 0.000 0.795 86 S HN 0.803 nan 8.310 nan 0.000 0.511 87 K N 0.259 120.609 120.400 -0.084 0.000 2.557 87 K HA 0.523 4.844 4.320 0.001 0.000 0.261 87 K C -1.873 174.741 176.600 0.023 0.000 0.932 87 K CA -0.335 55.941 56.287 -0.018 0.000 0.829 87 K CB 2.001 34.488 32.500 -0.022 0.000 1.358 87 K HN 0.090 nan 8.250 nan 0.000 0.430 88 S N 2.923 118.690 115.700 0.112 0.000 2.513 88 S HA 0.616 5.087 4.470 0.001 0.000 0.299 88 S C -0.828 173.885 174.600 0.188 0.000 1.087 88 S CA -0.693 57.616 58.200 0.182 0.000 1.012 88 S CB 0.873 64.239 63.200 0.278 0.000 1.044 88 S HN 0.465 nan 8.310 nan 0.000 0.485 89 I N 2.769 123.477 120.570 0.229 0.000 2.493 89 I HA 0.299 4.470 4.170 0.001 0.000 0.279 89 I C -0.607 175.672 176.117 0.271 0.000 1.045 89 I CA -0.684 60.753 61.300 0.229 0.000 1.106 89 I CB 1.560 39.714 38.000 0.256 0.000 1.216 89 I HN 0.250 nan 8.210 nan 0.000 0.459 90 V N 5.175 125.174 119.914 0.142 0.000 2.686 90 V HA 0.055 4.176 4.120 0.001 0.000 0.295 90 V C 0.782 176.953 176.094 0.128 0.000 1.055 90 V CA -0.283 62.069 62.300 0.087 0.000 1.050 90 V CB 0.866 32.657 31.823 -0.052 0.000 0.984 90 V HN 0.606 nan 8.190 nan 0.000 0.482 91 H N 7.764 126.784 119.070 -0.085 0.000 3.064 91 H HA 0.004 4.561 4.556 0.003 0.000 0.329 91 H C -1.384 173.853 175.328 -0.151 0.000 1.020 91 H CA -0.810 55.004 56.048 -0.391 0.000 1.402 91 H CB 1.507 30.906 29.762 -0.604 0.000 1.379 91 H HN 0.424 nan 8.280 nan 0.000 0.594 92 P HA -0.099 nan 4.420 nan 0.000 0.219 92 P C 0.608 177.902 177.300 -0.009 0.000 1.146 92 P CA 1.006 63.983 63.100 -0.204 0.000 0.808 92 P CB 0.396 31.949 31.700 -0.246 0.000 0.779 93 S N -1.979 113.845 115.700 0.206 0.000 2.575 93 S HA 0.095 4.566 4.470 0.001 0.000 0.237 93 S C 0.202 174.916 174.600 0.190 0.000 0.975 93 S CA -0.616 57.705 58.200 0.202 0.000 0.960 93 S CB -0.787 62.534 63.200 0.202 0.000 0.822 93 S HN 0.098 nan 8.310 nan 0.000 0.472 94 Y N 4.032 124.382 120.300 0.083 0.000 2.717 94 Y HA 0.197 4.748 4.550 0.000 0.000 0.330 94 Y C 0.157 176.054 175.900 -0.005 0.000 1.217 94 Y CA -0.384 57.722 58.100 0.011 0.000 1.506 94 Y CB 0.177 38.644 38.460 0.012 0.000 1.268 94 Y HN 0.093 nan 8.280 nan 0.000 0.561 95 N N 3.778 122.124 118.700 -0.589 0.000 2.479 95 N HA 0.073 4.813 4.740 0.001 0.000 0.261 95 N C 0.195 175.156 175.510 -0.916 0.000 0.979 95 N CA 0.274 52.965 53.050 -0.598 0.000 0.930 95 N CB 1.463 39.782 38.487 -0.281 0.000 1.172 95 N HN 0.778 nan 8.380 nan 0.000 0.499 96 S N 3.097 118.245 115.700 -0.920 0.000 2.481 96 S HA -0.022 4.449 4.470 0.001 0.000 0.231 96 S C 1.113 175.534 174.600 -0.298 0.000 0.996 96 S CA 0.464 58.313 58.200 -0.585 0.000 0.942 96 S CB 0.057 63.110 63.200 -0.244 0.000 0.768 96 S HN 0.505 nan 8.310 nan 0.000 0.520 97 N N 2.086 120.618 118.700 -0.280 0.000 2.207 97 N HA -0.026 4.715 4.740 0.001 0.000 0.182 97 N C 1.904 177.257 175.510 -0.261 0.000 1.020 97 N CA 2.004 54.923 53.050 -0.219 0.000 0.858 97 N CB -0.652 37.732 38.487 -0.172 0.000 0.991 97 N HN 0.809 nan 8.380 nan 0.000 0.427 98 T N -1.706 112.686 114.554 -0.269 0.000 3.044 98 T HA 0.273 4.624 4.350 0.001 0.000 0.250 98 T C 1.032 175.533 174.700 -0.332 0.000 1.081 98 T CA -0.101 61.827 62.100 -0.287 0.000 1.040 98 T CB 0.162 68.916 68.868 -0.189 0.000 0.962 98 T HN 0.167 nan 8.240 nan 0.000 0.506 99 L N -0.070 120.996 121.223 -0.262 0.000 4.496 99 L HA -0.172 4.169 4.340 0.001 0.000 0.419 99 L C 0.142 177.042 176.870 0.051 0.000 1.139 99 L CA 0.161 54.953 54.840 -0.079 0.000 0.975 99 L CB -2.413 39.522 42.059 -0.208 0.000 2.099 99 L HN 0.389 nan 8.230 nan 0.000 0.818 100 N N 2.183 120.871 118.700 -0.020 0.000 2.492 100 N HA 0.102 4.843 4.740 0.001 0.000 0.262 100 N C 0.711 176.280 175.510 0.099 0.000 1.202 100 N CA 0.708 53.785 53.050 0.044 0.000 0.926 100 N CB 0.282 38.767 38.487 -0.003 0.000 1.078 100 N HN 0.245 nan 8.380 nan 0.000 0.454 101 N N 1.116 119.871 118.700 0.091 0.000 2.756 101 N HA -0.217 4.524 4.740 0.001 0.000 0.248 101 N C -1.313 174.181 175.510 -0.027 0.000 1.062 101 N CA 0.414 53.428 53.050 -0.060 0.000 0.696 101 N CB -1.110 37.262 38.487 -0.191 0.000 0.946 101 N HN 0.650 nan 8.380 nan 0.000 0.548 102 D N 1.358 121.783 120.400 0.041 0.000 2.551 102 D HA 0.408 5.049 4.640 0.001 0.000 0.223 102 D C 0.062 176.265 176.300 -0.162 0.000 1.144 102 D CA 0.116 54.125 54.000 0.016 0.000 1.025 102 D CB -0.216 40.707 40.800 0.204 0.000 1.085 102 D HN 0.510 nan 8.370 nan 0.000 0.506 103 I N 1.865 122.266 120.570 -0.282 0.000 2.752 103 I HA 0.422 4.592 4.170 0.001 0.000 0.295 103 I C -1.862 174.214 176.117 -0.068 0.000 1.219 103 I CA -0.875 60.296 61.300 -0.214 0.000 1.030 103 I CB 1.801 39.540 38.000 -0.435 0.000 1.259 103 I HN 0.133 nan 8.210 nan 0.000 0.423 104 M N 7.633 127.285 119.600 0.087 0.000 2.421 104 M HA 0.525 5.006 4.480 0.001 0.000 0.287 104 M C -2.300 174.158 176.300 0.263 0.000 1.183 104 M CA -0.606 54.820 55.300 0.210 0.000 0.916 104 M CB 2.273 34.933 32.600 0.100 0.000 1.701 104 M HN 0.536 nan 8.290 nan 0.000 0.470 105 L N 4.784 126.198 121.223 0.318 0.000 2.325 105 L HA 0.653 4.994 4.340 0.001 0.000 0.278 105 L C -1.056 176.020 176.870 0.343 0.000 1.023 105 L CA -0.695 54.327 54.840 0.304 0.000 0.811 105 L CB 2.040 44.210 42.059 0.185 0.000 1.249 105 L HN 0.669 nan 8.230 nan 0.000 0.431 106 I N 2.981 123.736 120.570 0.309 0.000 2.466 106 I HA 0.338 4.509 4.170 0.001 0.000 0.289 106 I C -0.400 175.643 176.117 -0.123 0.000 1.026 106 I CA -0.598 60.770 61.300 0.113 0.000 1.078 106 I CB 2.048 40.088 38.000 0.067 0.000 1.249 106 I HN 0.498 nan 8.210 nan 0.000 0.429 107 K N 6.748 126.851 120.400 -0.494 0.000 2.156 107 K HA 0.606 4.926 4.320 0.001 0.000 0.271 107 K C -0.975 175.328 176.600 -0.495 0.000 0.995 107 K CA -0.593 55.083 56.287 -1.019 0.000 0.890 107 K CB 1.187 32.824 32.500 -1.438 0.000 1.073 107 K HN 0.543 nan 8.250 nan 0.000 0.454 108 L N 4.628 125.591 121.223 -0.434 0.000 2.350 108 L HA 0.205 4.545 4.340 0.001 0.000 0.275 108 L C 1.332 178.080 176.870 -0.203 0.000 1.099 108 L CA -0.317 54.384 54.840 -0.232 0.000 0.808 108 L CB 1.027 42.991 42.059 -0.158 0.000 1.149 108 L HN 0.724 nan 8.230 nan 0.000 0.442 109 K N 0.776 121.099 120.400 -0.129 0.000 2.209 109 K HA -0.066 4.255 4.320 0.001 0.000 0.204 109 K C 0.450 177.002 176.600 -0.080 0.000 1.048 109 K CA 0.944 57.172 56.287 -0.098 0.000 0.940 109 K CB 0.069 32.531 32.500 -0.064 0.000 0.729 109 K HN 0.761 nan 8.250 nan 0.000 0.451 110 S N -0.908 114.749 115.700 -0.072 0.000 2.564 110 S HA 0.635 5.105 4.470 0.001 0.000 0.274 110 S C -0.781 173.789 174.600 -0.051 0.000 1.124 110 S CA -1.216 56.954 58.200 -0.051 0.000 0.869 110 S CB 2.074 65.255 63.200 -0.031 0.000 1.105 110 S HN 0.110 nan 8.310 nan 0.000 0.472 111 A N 1.399 124.198 122.820 -0.035 0.000 2.440 111 A HA 0.691 5.011 4.320 0.001 0.000 0.251 111 A C 0.786 178.365 177.584 -0.008 0.000 1.089 111 A CA -0.067 51.957 52.037 -0.021 0.000 0.779 111 A CB -0.540 18.457 19.000 -0.004 0.000 1.022 111 A HN 1.673 nan 8.150 nan 0.000 0.492 112 A N 2.328 125.149 122.820 0.002 0.000 2.386 112 A HA 0.499 4.820 4.320 0.001 0.000 0.248 112 A C 0.666 178.258 177.584 0.015 0.000 1.082 112 A CA -0.071 51.973 52.037 0.012 0.000 0.789 112 A CB 0.013 19.030 19.000 0.027 0.000 1.025 112 A HN 0.914 nan 8.150 nan 0.000 0.490 113 S N 1.534 117.241 115.700 0.011 0.000 2.399 113 S HA 0.371 4.841 4.470 0.001 0.000 0.301 113 S C -0.044 174.567 174.600 0.018 0.000 1.093 113 S CA -0.267 57.939 58.200 0.010 0.000 1.077 113 S CB -0.261 62.939 63.200 0.001 0.000 0.980 113 S HN 0.481 nan 8.310 nan 0.000 0.494 114 L N 4.696 125.934 121.223 0.025 0.000 2.380 114 L HA 0.396 4.736 4.340 0.001 0.000 0.273 114 L C 0.442 177.328 176.870 0.026 0.000 1.138 114 L CA -0.344 54.515 54.840 0.032 0.000 0.832 114 L CB 0.117 42.199 42.059 0.040 0.000 1.124 114 L HN 0.694 nan 8.230 nan 0.000 0.454 115 N N -0.982 117.735 118.700 0.029 0.000 3.449 115 N HA 0.148 4.889 4.740 0.001 0.000 0.312 115 N C 0.283 175.810 175.510 0.028 0.000 1.582 115 N CA -0.245 52.819 53.050 0.023 0.000 0.850 115 N CB 0.449 38.945 38.487 0.015 0.000 1.822 115 N HN 0.313 nan 8.380 nan 0.000 0.577 116 S N -0.931 114.783 115.700 0.023 0.000 2.442 116 S HA -0.062 4.409 4.470 0.001 0.000 0.236 116 S C 1.121 175.736 174.600 0.025 0.000 1.007 116 S CA 0.693 58.908 58.200 0.026 0.000 0.965 116 S CB -0.414 62.797 63.200 0.020 0.000 0.773 116 S HN 0.564 nan 8.310 nan 0.000 0.504 117 R N -0.087 120.426 120.500 0.021 0.000 2.334 117 R HA 0.367 4.708 4.340 0.001 0.000 0.212 117 R C -0.753 175.561 176.300 0.024 0.000 0.897 117 R CA 0.106 56.216 56.100 0.017 0.000 1.056 117 R CB 0.853 31.160 30.300 0.013 0.000 1.046 117 R HN 0.259 nan 8.270 nan 0.000 0.513 118 V N 1.252 121.186 119.914 0.034 0.000 2.398 118 V HA 0.624 4.745 4.120 0.001 0.000 0.282 118 V C -0.804 175.328 176.094 0.063 0.000 1.014 118 V CA -0.733 61.596 62.300 0.048 0.000 0.838 118 V CB 1.336 33.184 31.823 0.042 0.000 1.018 118 V HN 0.195 nan 8.190 nan 0.000 0.432 119 A N 3.292 126.166 122.820 0.090 0.000 2.539 119 A HA 0.895 5.216 4.320 0.001 0.000 0.296 119 A C -0.229 177.447 177.584 0.154 0.000 1.073 119 A CA -0.539 51.562 52.037 0.107 0.000 0.700 119 A CB 1.948 21.011 19.000 0.105 0.000 1.296 119 A HN 0.570 nan 8.150 nan 0.000 0.405 120 S N -0.043 115.731 115.700 0.124 0.000 2.617 120 S HA 0.552 5.023 4.470 0.001 0.000 0.269 120 S C -0.215 174.444 174.600 0.097 0.000 1.292 120 S CA -0.132 58.140 58.200 0.121 0.000 1.010 120 S CB 0.964 64.214 63.200 0.083 0.000 0.944 120 S HN 0.776 nan 8.310 nan 0.000 0.536 121 I N 1.263 121.848 120.570 0.026 0.000 2.441 121 I HA 0.403 4.574 4.170 0.001 0.000 0.295 121 I C 0.177 176.240 176.117 -0.089 0.000 0.994 121 I CA -0.231 60.984 61.300 -0.140 0.000 1.144 121 I CB 1.807 39.486 38.000 -0.536 0.000 1.314 121 I HN 0.589 nan 8.210 nan 0.000 0.445 122 S N 6.452 122.101 115.700 -0.086 0.000 2.562 122 S HA 0.413 4.883 4.470 0.001 0.000 0.281 122 S C -0.079 174.490 174.600 -0.051 0.000 1.333 122 S CA -0.432 57.737 58.200 -0.051 0.000 1.052 122 S CB 0.108 63.284 63.200 -0.041 0.000 0.884 122 S HN 0.546 nan 8.310 nan 0.000 0.506 123 L N 5.680 126.888 121.223 -0.024 0.000 2.439 123 L HA 0.437 4.778 4.340 0.001 0.000 0.261 123 L C -1.722 175.142 176.870 -0.009 0.000 1.153 123 L CA -2.136 52.700 54.840 -0.006 0.000 0.808 123 L CB 0.649 42.713 42.059 0.008 0.000 1.126 123 L HN 0.559 nan 8.230 nan 0.000 0.460 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.734 176.564 177.300 -0.004 0.000 1.237 124 P CA -0.331 62.764 63.100 -0.008 0.000 0.793 124 P CB 0.896 32.593 31.700 -0.005 0.000 0.977 128 c N 2.466 121.037 118.600 -0.048 0.000 2.689 128 c HA 0.690 5.261 4.570 0.001 0.000 0.409 128 c C 1.485 175.512 174.090 -0.105 0.000 1.293 128 c CA -0.179 56.105 56.329 -0.075 0.000 2.136 128 c CB -0.510 41.957 42.510 -0.071 0.000 2.719 128 c HN 0.966 nan 8.230 nan 0.000 0.644 129 A N 2.788 125.509 122.820 -0.165 0.000 2.259 129 A HA 0.664 4.985 4.320 0.001 0.000 0.278 129 A C 0.320 177.794 177.584 -0.184 0.000 1.107 129 A CA -0.094 51.835 52.037 -0.181 0.000 0.828 129 A CB 0.273 19.125 19.000 -0.246 0.000 1.111 129 A HN 0.883 nan 8.150 nan 0.000 0.498 133 G N 0.566 109.328 108.800 -0.063 0.000 2.258 133 G HA2 -0.083 3.878 3.960 0.001 0.000 0.233 133 G HA3 -0.083 3.878 3.960 0.001 0.000 0.233 133 G C 0.512 175.377 174.900 -0.058 0.000 1.006 133 G CA 0.615 45.682 45.100 -0.055 0.000 0.620 133 G HN 1.824 nan 8.290 nan 0.000 0.511 134 T N 1.481 115.991 114.554 -0.074 0.000 2.916 134 T HA 0.460 4.811 4.350 0.001 0.000 0.303 134 T C 0.254 174.915 174.700 -0.065 0.000 1.025 134 T CA 0.453 62.511 62.100 -0.070 0.000 1.142 134 T CB 1.760 70.573 68.868 -0.092 0.000 0.947 134 T HN 0.487 nan 8.240 nan 0.000 0.544 135 Q N 1.174 120.950 119.800 -0.041 0.000 2.261 135 Q HA 0.465 4.806 4.340 0.001 0.000 0.252 135 Q C -1.070 174.917 176.000 -0.021 0.000 0.915 135 Q CA -0.231 55.558 55.803 -0.024 0.000 0.915 135 Q CB 0.472 29.212 28.738 0.003 0.000 1.204 135 Q HN 0.858 nan 8.270 nan 0.000 0.421 136 c N 2.452 121.043 118.600 -0.014 0.000 3.044 136 c HA 0.672 5.243 4.570 0.001 0.000 0.315 136 c C -1.241 172.863 174.090 0.023 0.000 1.320 136 c CA -1.037 55.286 56.329 -0.009 0.000 1.582 136 c CB 1.254 43.740 42.510 -0.041 0.000 2.039 136 c HN 0.855 nan 8.230 nan 0.000 0.466 137 L N 2.154 123.400 121.223 0.038 0.000 2.305 137 L HA 0.729 5.070 4.340 0.001 0.000 0.284 137 L C -0.844 176.050 176.870 0.039 0.000 1.013 137 L CA -0.012 54.866 54.840 0.064 0.000 0.819 137 L CB 0.414 42.533 42.059 0.101 0.000 1.227 137 L HN 0.573 nan 8.230 nan 0.000 0.417 138 I N 4.212 124.789 120.570 0.013 0.000 2.441 138 I HA 0.645 4.816 4.170 0.001 0.000 0.295 138 I C -0.305 175.790 176.117 -0.037 0.000 0.994 138 I CA -0.369 60.931 61.300 0.001 0.000 1.144 138 I CB 1.970 39.969 38.000 -0.001 0.000 1.314 138 I HN 0.740 nan 8.210 nan 0.000 0.445 139 S N 3.196 118.868 115.700 -0.046 0.000 2.579 139 S HA 1.005 5.476 4.470 0.001 0.000 0.272 139 S C -0.543 173.951 174.600 -0.177 0.000 1.141 139 S CA -0.716 57.383 58.200 -0.168 0.000 0.843 139 S CB 2.505 65.560 63.200 -0.242 0.000 1.122 139 S HN 1.137 nan 8.310 nan 0.000 0.468 140 G N -0.382 108.219 108.800 -0.331 0.000 2.313 140 G HA2 0.381 4.342 3.960 0.001 0.000 0.296 140 G HA3 0.381 4.342 3.960 0.001 0.000 0.296 140 G C -1.487 173.190 174.900 -0.371 0.000 1.356 140 G CA -0.796 44.133 45.100 -0.287 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.552 141 W N 1.267 122.521 121.300 -0.078 0.000 3.067 141 W HA 0.403 5.065 4.660 0.005 0.000 0.417 141 W C 1.049 177.588 176.519 0.032 0.000 1.029 141 W CA -0.104 57.154 57.345 -0.146 0.000 1.992 141 W CB 0.837 29.996 29.460 -0.502 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.150 110.106 108.800 0.260 0.000 2.588 142 G HA2 -0.064 3.897 3.960 0.001 0.000 0.278 142 G HA3 -0.064 3.897 3.960 0.001 0.000 0.278 142 G C 0.040 174.959 174.900 0.032 0.000 1.307 142 G CA -0.426 44.846 45.100 0.287 0.000 1.016 142 G HN -0.044 nan 8.290 nan 0.000 0.503 143 N N -0.752 117.823 118.700 -0.209 0.000 2.356 143 N HA -0.013 4.728 4.740 0.001 0.000 0.252 143 N C 1.473 176.841 175.510 -0.237 0.000 1.241 143 N CA 0.801 53.507 53.050 -0.573 0.000 0.861 143 N CB 0.925 39.131 38.487 -0.469 0.000 1.075 143 N HN 0.474 nan 8.380 nan 0.000 0.461 144 T N -0.798 113.623 114.554 -0.223 0.000 3.069 144 T HA 0.239 4.590 4.350 0.001 0.000 0.252 144 T C 0.158 174.807 174.700 -0.084 0.000 1.053 144 T CA 0.001 62.035 62.100 -0.111 0.000 0.964 144 T CB 0.187 69.007 68.868 -0.080 0.000 1.005 144 T HN 0.175 nan 8.240 nan 0.000 0.532 145 K N 1.966 122.304 120.400 -0.104 0.000 2.207 145 K HA 0.478 4.799 4.320 0.001 0.000 0.255 145 K C 0.963 177.539 176.600 -0.039 0.000 0.941 145 K CA -0.332 55.919 56.287 -0.060 0.000 0.825 145 K CB 1.889 34.354 32.500 -0.057 0.000 1.119 145 K HN 0.218 nan 8.250 nan 0.000 0.430 146 S N -0.431 115.259 115.700 -0.017 0.000 2.501 146 S HA 0.032 4.503 4.470 0.001 0.000 0.220 146 S C 0.753 175.356 174.600 0.005 0.000 0.997 146 S CA 0.009 58.209 58.200 0.000 0.000 0.919 146 S CB 0.245 63.449 63.200 0.008 0.000 0.778 146 S HN 0.392 nan 8.310 nan 0.000 0.523 147 S N -0.016 115.684 115.700 -0.000 0.000 2.672 147 S HA 0.636 5.107 4.470 0.001 0.000 0.291 147 S C 0.009 174.610 174.600 0.001 0.000 1.145 147 S CA 0.230 58.433 58.200 0.006 0.000 1.013 147 S CB 0.672 63.876 63.200 0.006 0.000 1.017 147 S HN 1.455 nan 8.310 nan 0.000 0.487 148 G N 2.911 111.716 108.800 0.007 0.000 2.660 148 G HA2 -0.018 3.942 3.960 0.001 0.000 0.247 148 G HA3 -0.018 3.942 3.960 0.001 0.000 0.247 148 G C -0.657 174.241 174.900 -0.003 0.000 1.328 148 G CA -0.310 44.795 45.100 0.008 0.000 0.884 148 G HN 1.050 nan 8.290 nan 0.000 0.531 149 T N -0.041 114.513 114.554 0.001 0.000 2.971 149 T HA 0.704 5.055 4.350 0.001 0.000 0.304 149 T C -0.695 173.986 174.700 -0.032 0.000 1.038 149 T CA 0.385 62.470 62.100 -0.025 0.000 1.007 149 T CB 1.679 70.604 68.868 0.096 0.000 1.055 149 T HN 1.589 nan 8.240 nan 0.000 0.451 150 S N 2.542 118.142 115.700 -0.167 0.000 2.689 150 S HA 0.576 5.046 4.470 0.001 0.000 0.274 150 S C -1.917 172.544 174.600 -0.233 0.000 1.176 150 S CA -0.577 57.573 58.200 -0.084 0.000 1.014 150 S CB 0.458 63.630 63.200 -0.048 0.000 1.071 150 S HN 0.558 nan 8.310 nan 0.000 0.478 151 Y N 4.984 125.316 120.300 0.052 0.000 2.331 151 Y HA 0.495 5.047 4.550 0.002 0.000 0.338 151 Y C -1.619 174.320 175.900 0.066 0.000 0.992 151 Y CA -1.547 56.594 58.100 0.068 0.000 1.121 151 Y CB 1.242 39.749 38.460 0.078 0.000 1.184 151 Y HN 0.504 nan 8.280 nan 0.000 0.469 152 P HA 0.147 nan 4.420 nan 0.000 0.276 152 P C -0.499 176.925 177.300 0.207 0.000 1.244 152 P CA -0.228 62.960 63.100 0.145 0.000 0.801 152 P CB 1.875 33.629 31.700 0.090 0.000 1.006 153 D N -0.411 120.089 120.400 0.167 0.000 2.324 153 D HA 0.029 4.670 4.640 0.001 0.000 0.212 153 D C 0.820 177.286 176.300 0.276 0.000 0.984 153 D CA 0.775 54.871 54.000 0.159 0.000 0.885 153 D CB 0.344 41.199 40.800 0.092 0.000 0.996 153 D HN 0.274 nan 8.370 nan 0.000 0.505 154 V N -0.089 119.965 119.914 0.234 0.000 2.837 154 V HA 0.397 4.518 4.120 0.001 0.000 0.310 154 V C 0.131 176.266 176.094 0.068 0.000 1.059 154 V CA -1.197 61.242 62.300 0.232 0.000 1.004 154 V CB 1.653 33.534 31.823 0.095 0.000 1.045 154 V HN -0.125 nan 8.190 nan 0.000 0.465 155 L N 3.229 124.363 121.223 -0.149 0.000 2.455 155 L HA 0.386 4.727 4.340 0.001 0.000 0.272 155 L C 0.232 176.821 176.870 -0.470 0.000 1.174 155 L CA 0.676 55.076 54.840 -0.733 0.000 0.869 155 L CB -0.083 41.508 42.059 -0.780 0.000 1.130 155 L HN 0.745 nan 8.230 nan 0.000 0.474 156 K N 4.009 124.111 120.400 -0.497 0.000 2.156 156 K HA 0.535 4.856 4.320 0.001 0.000 0.250 156 K C -1.072 175.262 176.600 -0.444 0.000 0.955 156 K CA -0.436 55.623 56.287 -0.381 0.000 0.855 156 K CB 1.709 34.060 32.500 -0.248 0.000 1.101 156 K HN 0.604 nan 8.250 nan 0.000 0.434 157 c N 1.623 119.866 118.600 -0.595 0.000 2.707 157 c HA 0.682 5.253 4.570 0.001 0.000 0.313 157 c C -1.087 172.694 174.090 -0.516 0.000 1.209 157 c CA -0.814 55.119 56.329 -0.661 0.000 1.635 157 c CB 1.411 43.269 42.510 -1.088 0.000 2.206 157 c HN 0.752 nan 8.230 nan 0.000 0.485 158 L N 2.616 123.746 121.223 -0.154 0.000 2.505 158 L HA 0.505 4.846 4.340 0.001 0.000 0.266 158 L C -0.973 176.004 176.870 0.177 0.000 0.954 158 L CA -0.167 54.730 54.840 0.095 0.000 0.852 158 L CB 1.115 43.226 42.059 0.087 0.000 1.282 158 L HN 0.621 nan 8.230 nan 0.000 0.403 159 K N 4.091 124.656 120.400 0.276 0.000 2.227 159 K HA 0.861 5.182 4.320 0.001 0.000 0.280 159 K C -0.831 175.912 176.600 0.238 0.000 1.041 159 K CA -0.287 56.123 56.287 0.206 0.000 0.905 159 K CB 1.534 34.143 32.500 0.181 0.000 1.068 159 K HN 0.732 nan 8.250 nan 0.000 0.470 160 A N 4.367 127.266 122.820 0.131 0.000 2.549 160 A HA 0.622 4.943 4.320 0.001 0.000 0.297 160 A C -2.829 174.695 177.584 -0.100 0.000 1.061 160 A CA -1.502 50.551 52.037 0.026 0.000 0.690 160 A CB 1.693 20.712 19.000 0.032 0.000 1.287 160 A HN 0.443 nan 8.150 nan 0.000 0.402 161 P HA 0.524 nan 4.420 nan 0.000 0.287 161 P C -0.602 176.622 177.300 -0.126 0.000 1.270 161 P CA -0.373 62.632 63.100 -0.158 0.000 0.844 161 P CB 1.030 32.628 31.700 -0.171 0.000 1.068 162 I N 2.187 122.710 120.570 -0.078 0.000 2.588 162 I HA 0.106 4.276 4.170 0.001 0.000 0.283 162 I C 0.835 176.939 176.117 -0.022 0.000 1.119 162 I CA -0.207 61.080 61.300 -0.021 0.000 1.419 162 I CB 0.112 38.028 38.000 -0.140 0.000 1.394 162 I HN 0.128 nan 8.210 nan 0.000 0.562 163 L N 4.914 126.161 121.223 0.041 0.000 2.375 163 L HA 0.339 4.680 4.340 0.001 0.000 0.268 163 L C 0.612 177.506 176.870 0.039 0.000 1.058 163 L CA -0.699 54.155 54.840 0.023 0.000 0.803 163 L CB 1.533 43.614 42.059 0.037 0.000 1.212 163 L HN 0.678 nan 8.230 nan 0.000 0.451 164 S N -0.822 114.891 115.700 0.022 0.000 2.568 164 S HA -0.011 4.460 4.470 0.001 0.000 0.282 164 S C 0.507 175.137 174.600 0.050 0.000 1.338 164 S CA -0.620 57.594 58.200 0.024 0.000 1.045 164 S CB 0.790 63.998 63.200 0.014 0.000 0.873 164 S HN 0.584 nan 8.310 nan 0.000 0.516 165 D N 1.818 122.248 120.400 0.051 0.000 2.178 165 D HA -0.107 4.533 4.640 0.001 0.000 0.201 165 D C 2.288 178.626 176.300 0.063 0.000 0.980 165 D CA 1.793 55.835 54.000 0.070 0.000 0.842 165 D CB -0.592 40.245 40.800 0.061 0.000 0.948 165 D HN 0.770 nan 8.370 nan 0.000 0.472 166 S N 0.437 116.164 115.700 0.045 0.000 2.368 166 S HA -0.161 4.310 4.470 0.001 0.000 0.224 166 S C 2.123 176.748 174.600 0.042 0.000 1.029 166 S CA 1.587 59.811 58.200 0.040 0.000 0.988 166 S CB -0.481 62.736 63.200 0.027 0.000 0.838 166 S HN 0.274 nan 8.310 nan 0.000 0.462 167 S N 0.518 116.241 115.700 0.039 0.000 2.406 167 S HA -0.085 4.386 4.470 0.001 0.000 0.228 167 S C 2.103 176.734 174.600 0.051 0.000 1.020 167 S CA 0.693 58.913 58.200 0.033 0.000 0.965 167 S CB -1.267 61.947 63.200 0.023 0.000 0.798 167 S HN 0.680 nan 8.310 nan 0.000 0.488 168 c N 2.138 120.786 118.600 0.080 0.000 2.462 168 c HA 0.066 4.637 4.570 0.001 0.000 0.278 168 c C 2.709 176.896 174.090 0.160 0.000 1.253 168 c CA 1.250 57.656 56.329 0.128 0.000 1.713 168 c CB -1.192 41.396 42.510 0.130 0.000 2.049 168 c HN 0.667 nan 8.230 nan 0.000 0.477 169 K N 0.538 121.013 120.400 0.125 0.000 2.097 169 K HA -0.104 4.216 4.320 0.001 0.000 0.206 169 K C 2.228 178.891 176.600 0.105 0.000 1.049 169 K CA 1.832 58.196 56.287 0.128 0.000 0.933 169 K CB -0.229 32.327 32.500 0.094 0.000 0.717 169 K HN 0.428 nan 8.250 nan 0.000 0.442 170 S N 0.595 116.334 115.700 0.064 0.000 2.402 170 S HA -0.088 4.383 4.470 0.001 0.000 0.229 170 S C 2.023 176.622 174.600 -0.003 0.000 1.021 170 S CA 1.067 59.286 58.200 0.031 0.000 0.974 170 S CB -0.095 63.114 63.200 0.016 0.000 0.800 170 S HN 0.431 nan 8.310 nan 0.000 0.484 171 A N -0.131 122.672 122.820 -0.028 0.000 1.968 171 A HA 0.075 4.396 4.320 0.001 0.000 0.217 171 A C 0.343 177.722 177.584 -0.341 0.000 1.169 171 A CA 0.900 52.814 52.037 -0.205 0.000 0.638 171 A CB -0.234 18.610 19.000 -0.261 0.000 0.812 171 A HN 0.523 nan 8.150 nan 0.000 0.446 172 Y N -0.495 119.842 120.300 0.062 0.000 2.584 172 Y HA 0.340 4.889 4.550 -0.001 0.000 0.358 172 Y C -2.717 173.249 175.900 0.110 0.000 1.028 172 Y CA -3.182 54.988 58.100 0.117 0.000 1.148 172 Y CB 0.427 39.002 38.460 0.191 0.000 1.126 172 Y HN 0.085 nan 8.280 nan 0.000 0.658 173 P HA 0.034 nan 4.420 nan 0.000 0.262 173 P C 1.020 178.398 177.300 0.130 0.000 1.182 173 P CA 1.559 64.733 63.100 0.123 0.000 0.761 173 P CB 0.707 32.452 31.700 0.075 0.000 0.795 174 G N 2.924 111.786 108.800 0.103 0.000 2.166 174 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 174 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 174 G C 0.654 175.603 174.900 0.081 0.000 0.986 174 G CA 0.516 45.662 45.100 0.076 0.000 0.683 174 G HN 0.603 nan 8.290 nan 0.000 0.527 175 Q N -1.144 118.743 119.800 0.145 0.000 2.245 175 Q HA 0.352 4.693 4.340 0.001 0.000 0.250 175 Q C 0.645 176.777 176.000 0.219 0.000 0.830 175 Q CA -0.176 55.716 55.803 0.148 0.000 0.950 175 Q CB 1.100 29.979 28.738 0.235 0.000 1.124 175 Q HN 0.488 nan 8.270 nan 0.000 0.502 176 I N 2.748 123.446 120.570 0.214 0.000 2.304 176 I HA 0.163 4.333 4.170 0.001 0.000 0.291 176 I C 0.766 176.964 176.117 0.135 0.000 1.018 176 I CA 0.067 61.484 61.300 0.195 0.000 1.260 176 I CB 0.587 38.688 38.000 0.169 0.000 1.390 176 I HN 0.077 nan 8.210 nan 0.000 0.475 177 T N 1.533 116.164 114.554 0.129 0.000 2.897 177 T HA 0.241 4.592 4.350 0.001 0.000 0.278 177 T C 1.239 175.996 174.700 0.094 0.000 0.981 177 T CA -0.235 61.920 62.100 0.092 0.000 0.973 177 T CB 1.241 70.155 68.868 0.076 0.000 1.092 177 T HN 0.570 nan 8.240 nan 0.000 0.543 178 S N 0.205 115.945 115.700 0.067 0.000 2.547 178 S HA -0.053 4.418 4.470 0.001 0.000 0.235 178 S C 0.959 175.603 174.600 0.073 0.000 0.980 178 S CA 0.164 58.399 58.200 0.059 0.000 0.941 178 S CB -0.651 62.564 63.200 0.025 0.000 0.763 178 S HN 0.708 nan 8.310 nan 0.000 0.532 179 N N 0.836 119.595 118.700 0.098 0.000 2.251 179 N HA 0.375 5.116 4.740 0.001 0.000 0.217 179 N C -0.454 175.185 175.510 0.216 0.000 1.124 179 N CA 0.235 53.377 53.050 0.152 0.000 0.843 179 N CB 0.292 38.885 38.487 0.176 0.000 1.024 179 N HN 0.524 nan 8.380 nan 0.000 0.501 180 M N 0.274 119.989 119.600 0.190 0.000 2.550 180 M HA 0.472 4.953 4.480 0.001 0.000 0.292 180 M C -1.301 175.133 176.300 0.223 0.000 1.221 180 M CA -1.020 54.372 55.300 0.153 0.000 0.873 180 M CB 2.612 35.282 32.600 0.116 0.000 1.727 180 M HN -0.038 nan 8.290 nan 0.000 0.459 181 F N -0.966 119.029 119.950 0.075 0.000 2.626 181 F HA 0.846 5.371 4.527 -0.004 0.000 0.311 181 F C -1.491 174.358 175.800 0.082 0.000 1.088 181 F CA -1.188 56.851 58.000 0.065 0.000 0.949 181 F CB 0.858 39.895 39.000 0.062 0.000 1.322 181 F HN 0.493 nan 8.300 nan 0.000 0.461 182 c N 2.144 120.902 118.600 0.263 0.000 2.366 182 c HA 0.930 5.501 4.570 0.001 0.000 0.345 182 c C 0.036 174.318 174.090 0.319 0.000 1.209 182 c CA -0.100 56.332 56.329 0.172 0.000 2.050 182 c CB 0.620 43.202 42.510 0.121 0.000 2.359 182 c HN 1.050 nan 8.230 nan 0.000 0.527 183 A N 2.322 125.313 122.820 0.285 0.000 2.530 183 A HA 0.628 4.949 4.320 0.001 0.000 0.279 183 A C -1.493 176.149 177.584 0.097 0.000 1.109 183 A CA -0.355 51.771 52.037 0.148 0.000 0.763 183 A CB 0.275 19.283 19.000 0.015 0.000 1.257 183 A HN 0.794 nan 8.150 nan 0.000 0.424 184 Y N 3.038 123.373 120.300 0.058 0.000 2.367 184 Y HA 0.300 4.853 4.550 0.005 0.000 0.342 184 Y C 1.317 177.234 175.900 0.029 0.000 0.979 184 Y CA -0.449 57.675 58.100 0.039 0.000 1.161 184 Y CB 1.162 39.642 38.460 0.033 0.000 1.155 184 Y HN 0.660 nan 8.280 nan 0.000 0.503 185 L N 1.554 122.850 121.223 0.120 0.000 2.265 185 L HA -0.151 4.190 4.340 0.001 0.000 0.215 185 L C 1.653 178.567 176.870 0.072 0.000 1.117 185 L CA 0.965 55.847 54.840 0.070 0.000 0.782 185 L CB -0.070 42.009 42.059 0.034 0.000 0.914 185 L HN 0.671 nan 8.230 nan 0.000 0.441 186 E N 0.597 120.858 120.200 0.102 0.000 2.418 186 E HA 0.044 4.395 4.350 0.001 0.000 0.197 186 E C 0.972 177.604 176.600 0.054 0.000 1.026 186 E CA 0.698 57.137 56.400 0.066 0.000 0.862 186 E CB -0.020 29.716 29.700 0.060 0.000 0.799 186 E HN 0.426 nan 8.360 nan 0.000 0.518 187 G N 1.882 110.731 108.800 0.081 0.000 3.391 187 G HA2 -0.223 3.738 3.960 0.001 0.000 0.683 187 G HA3 -0.223 3.738 3.960 0.001 0.000 0.683 187 G C -0.776 174.145 174.900 0.035 0.000 1.071 187 G CA -0.091 45.046 45.100 0.061 0.000 0.904 187 G HN 0.108 nan 8.290 nan 0.000 0.452 188 K N 0.443 120.857 120.400 0.025 0.000 6.703 188 K HA 0.005 4.326 4.320 0.001 0.000 0.800 188 K C -0.593 176.110 176.600 0.173 0.000 2.378 188 K CA 1.286 57.605 56.287 0.053 0.000 1.724 188 K CB -0.312 32.132 32.500 -0.093 0.000 2.267 188 K HN 1.099 nan 8.250 nan 0.000 0.261 189 D N 0.124 120.604 120.400 0.132 0.000 2.725 189 D HA 0.306 4.947 4.640 0.001 0.000 0.292 189 D C -0.861 175.510 176.300 0.118 0.000 1.288 189 D CA 0.204 54.294 54.000 0.150 0.000 0.784 189 D CB 1.290 42.159 40.800 0.115 0.000 1.308 189 D HN 0.312 nan 8.370 nan 0.000 0.429 190 S N -0.428 115.357 115.700 0.142 0.000 2.686 190 S HA 0.782 5.253 4.470 0.001 0.000 0.270 190 S C 0.124 174.769 174.600 0.074 0.000 1.194 190 S CA -0.429 57.840 58.200 0.115 0.000 0.990 190 S CB 1.441 64.745 63.200 0.174 0.000 1.029 190 S HN 0.754 nan 8.310 nan 0.000 0.560 191 c N -0.613 118.035 118.600 0.079 0.000 3.272 191 c HA 0.442 5.013 4.570 0.001 0.000 0.363 191 c C -1.139 173.029 174.090 0.131 0.000 1.514 191 c CA -0.509 55.867 56.329 0.078 0.000 1.185 191 c CB 1.052 43.586 42.510 0.040 0.000 1.716 191 c HN 0.989 nan 8.230 nan 0.000 0.440 192 Q N 0.571 120.461 119.800 0.151 0.000 2.304 192 Q HA 0.337 4.678 4.340 0.001 0.000 0.315 192 Q C 1.075 177.276 176.000 0.334 0.000 1.075 192 Q CA 2.094 58.037 55.803 0.233 0.000 0.988 192 Q CB 0.346 29.236 28.738 0.253 0.000 1.146 192 Q HN 1.866 nan 8.270 nan 0.000 0.383 193 G N 4.584 113.588 108.800 0.340 0.000 2.234 193 G HA2 -0.222 3.739 3.960 0.001 0.000 0.235 193 G HA3 -0.222 3.739 3.960 0.001 0.000 0.235 193 G C 0.464 175.609 174.900 0.408 0.000 0.997 193 G CA 0.291 45.645 45.100 0.423 0.000 0.623 193 G HN 0.666 nan 8.290 nan 0.000 0.514 194 D N 1.062 121.632 120.400 0.285 0.000 2.333 194 D HA 0.190 4.830 4.640 0.001 0.000 0.208 194 D C 1.369 177.781 176.300 0.187 0.000 0.984 194 D CA 0.712 54.848 54.000 0.226 0.000 0.873 194 D CB 0.091 40.986 40.800 0.157 0.000 0.935 194 D HN 0.368 nan 8.370 nan 0.000 0.521 195 S N -0.417 115.393 115.700 0.183 0.000 2.573 195 S HA 0.250 4.721 4.470 0.001 0.000 0.297 195 S C 1.582 176.201 174.600 0.033 0.000 1.280 195 S CA 0.892 59.171 58.200 0.131 0.000 1.061 195 S CB 0.831 64.144 63.200 0.188 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.093 110.899 108.800 0.010 0.000 2.253 196 G HA2 -0.200 3.761 3.960 0.001 0.000 0.251 196 G HA3 -0.200 3.761 3.960 0.001 0.000 0.251 196 G C 0.454 175.394 174.900 0.068 0.000 0.998 196 G CA 0.035 45.132 45.100 -0.006 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.524 197 G N 0.879 109.744 108.800 0.109 0.000 2.651 197 G HA2 0.583 4.544 3.960 0.001 0.000 0.260 197 G HA3 0.583 4.544 3.960 0.001 0.000 0.260 197 G C -1.833 173.156 174.900 0.148 0.000 1.216 197 G CA -0.180 45.000 45.100 0.134 0.000 0.913 197 G HN 0.377 nan 8.290 nan 0.000 0.535 198 P HA 0.314 nan 4.420 nan 0.000 0.282 198 P C -0.850 176.520 177.300 0.116 0.000 1.249 198 P CA -0.357 62.843 63.100 0.166 0.000 0.806 198 P CB 1.848 33.726 31.700 0.296 0.000 0.984 199 V N 3.665 123.624 119.914 0.074 0.000 2.380 199 V HA 0.205 4.326 4.120 0.001 0.000 0.286 199 V C 0.158 176.264 176.094 0.019 0.000 1.015 199 V CA -0.634 61.667 62.300 0.002 0.000 0.834 199 V CB 1.803 33.581 31.823 -0.076 0.000 1.009 199 V HN 0.278 nan 8.190 nan 0.000 0.428 200 V N 4.070 123.990 119.914 0.009 0.000 2.417 200 V HA 0.497 4.618 4.120 0.001 0.000 0.291 200 V C -0.252 175.828 176.094 -0.024 0.000 1.024 200 V CA -0.325 61.951 62.300 -0.039 0.000 0.861 200 V CB 1.768 33.538 31.823 -0.089 0.000 0.985 200 V HN 0.967 nan 8.190 nan 0.000 0.436 201 c N 2.700 121.273 118.600 -0.046 0.000 2.364 201 c HA 0.525 5.096 4.570 0.001 0.000 0.324 201 c C 0.916 174.980 174.090 -0.044 0.000 1.234 201 c CA -0.817 55.486 56.329 -0.044 0.000 1.417 201 c CB 0.441 42.909 42.510 -0.071 0.000 2.101 201 c HN 1.010 nan 8.230 nan 0.000 0.466 202 S N 1.426 117.110 115.700 -0.027 0.000 3.614 202 S HA -0.124 4.347 4.470 0.001 0.000 0.360 202 S C 1.243 175.826 174.600 -0.029 0.000 1.023 202 S CA 1.705 59.891 58.200 -0.023 0.000 1.114 202 S CB -1.439 61.743 63.200 -0.029 0.000 0.907 202 S HN 2.419 nan 8.310 nan 0.000 0.470 203 G N -0.812 107.968 108.800 -0.033 0.000 2.148 203 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 203 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 203 G C -0.012 174.836 174.900 -0.087 0.000 0.981 203 G CA 0.842 45.912 45.100 -0.051 0.000 0.670 203 G HN 0.581 nan 8.290 nan 0.000 0.528 210 Q N 2.179 122.002 119.800 0.038 0.000 2.391 210 Q HA 0.493 4.834 4.340 0.001 0.000 0.211 210 Q C 0.622 176.795 176.000 0.288 0.000 0.908 210 Q CA 0.823 56.674 55.803 0.080 0.000 0.920 210 Q CB 1.729 30.435 28.738 -0.054 0.000 1.056 210 Q HN 0.755 nan 8.270 nan 0.000 0.523 211 G N 0.156 109.134 108.800 0.297 0.000 2.672 211 G HA2 0.678 4.639 3.960 0.001 0.000 0.292 211 G HA3 0.678 4.639 3.960 0.001 0.000 0.292 211 G C -1.355 173.667 174.900 0.203 0.000 1.375 211 G CA -0.578 44.736 45.100 0.356 0.000 0.890 211 G HN 0.018 nan 8.290 nan 0.000 0.476 212 I N 0.624 121.313 120.570 0.197 0.000 2.498 212 I HA 0.257 4.428 4.170 0.001 0.000 0.290 212 I C -0.022 176.233 176.117 0.229 0.000 1.032 212 I CA -1.082 60.322 61.300 0.173 0.000 1.073 212 I CB 2.397 40.460 38.000 0.105 0.000 1.251 212 I HN 0.145 nan 8.210 nan 0.000 0.426 213 V N 5.016 125.081 119.914 0.251 0.000 2.509 213 V HA -0.034 4.087 4.120 0.001 0.000 0.297 213 V C 0.841 176.970 176.094 0.058 0.000 1.014 213 V CA 0.831 63.233 62.300 0.169 0.000 1.127 213 V CB 0.773 32.708 31.823 0.187 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.020 120.659 115.700 -0.103 0.000 3.249 214 S HA 0.353 4.824 4.470 0.001 0.000 0.237 214 S C -0.037 174.683 174.600 0.201 0.000 1.007 214 S CA 0.061 58.342 58.200 0.135 0.000 0.811 214 S CB 0.542 63.817 63.200 0.125 0.000 0.832 214 S HN 0.882 nan 8.310 nan 0.000 0.573 215 W N -0.124 121.023 121.300 -0.254 0.000 2.923 215 W HA 0.626 5.292 4.660 0.010 0.000 0.373 215 W C -0.574 175.779 176.519 -0.278 0.000 1.205 215 W CA -0.483 56.722 57.345 -0.234 0.000 1.180 215 W CB 0.328 29.643 29.460 -0.241 0.000 1.477 215 W HN 0.615 nan 8.180 nan 0.000 0.581 216 G N 0.384 109.241 108.800 0.095 0.000 2.387 216 G HA2 0.431 4.392 3.960 0.001 0.000 0.294 216 G HA3 0.431 4.392 3.960 0.001 0.000 0.294 216 G C -1.745 173.308 174.900 0.255 0.000 1.509 216 G CA -0.668 44.409 45.100 -0.039 0.000 0.806 216 G HN 0.524 nan 8.290 nan 0.000 0.546 220 c N 1.012 119.649 118.600 0.062 0.000 3.370 220 c HA 0.801 5.372 4.570 0.001 0.000 0.190 220 c C -0.553 173.567 174.090 0.049 0.000 1.647 220 c CA -0.666 55.695 56.329 0.054 0.000 1.277 220 c CB -0.772 41.763 42.510 0.042 0.000 2.037 220 c HN 0.594 nan 8.230 nan 0.000 0.537 221 Q N 0.398 120.227 119.800 0.048 0.000 2.898 221 Q HA 0.132 4.473 4.340 0.001 0.000 0.228 221 Q C -1.046 174.968 176.000 0.024 0.000 1.012 221 Q CA -0.364 55.459 55.803 0.033 0.000 0.972 221 Q CB 1.006 29.764 28.738 0.034 0.000 2.038 221 Q HN 0.628 nan 8.270 nan 0.000 0.497 222 K N 1.316 121.724 120.400 0.014 0.000 2.489 222 K HA 0.011 4.332 4.320 0.001 0.000 0.278 222 K C 0.066 176.655 176.600 -0.019 0.000 1.000 222 K CA 1.182 57.474 56.287 0.008 0.000 1.012 222 K CB 0.012 32.515 32.500 0.004 0.000 0.903 222 K HN 0.706 nan 8.250 nan 0.000 0.485 223 N N 1.644 120.330 118.700 -0.024 0.000 2.778 223 N HA -0.171 4.570 4.740 0.001 0.000 0.249 223 N C -1.179 174.236 175.510 -0.158 0.000 1.069 223 N CA 0.768 53.776 53.050 -0.070 0.000 0.831 223 N CB -0.279 38.165 38.487 -0.072 0.000 1.142 223 N HN 0.492 nan 8.380 nan 0.000 0.573 224 K N 0.159 120.490 120.400 -0.114 0.000 2.679 224 K HA 0.287 4.608 4.320 0.001 0.000 0.188 224 K C -2.488 174.137 176.600 0.042 0.000 1.055 224 K CA -1.260 54.927 56.287 -0.166 0.000 1.006 224 K CB 1.442 33.899 32.500 -0.071 0.000 1.317 224 K HN 0.149 nan 8.250 nan 0.000 0.584 225 P HA 0.062 nan 4.420 nan 0.000 0.274 225 P C 0.406 177.755 177.300 0.082 0.000 1.256 225 P CA -0.193 62.973 63.100 0.110 0.000 0.795 225 P CB 0.810 32.566 31.700 0.094 0.000 1.038 226 G N -0.378 108.439 108.800 0.029 0.000 2.491 226 G HA2 0.400 4.361 3.960 0.001 0.000 0.242 226 G HA3 0.400 4.361 3.960 0.001 0.000 0.242 226 G C -0.559 174.022 174.900 -0.532 0.000 1.266 226 G CA -0.342 44.613 45.100 -0.241 0.000 0.844 226 G HN 0.337 nan 8.290 nan 0.000 0.571 227 V N 2.096 121.360 119.914 -1.084 0.000 2.459 227 V HA 0.479 4.600 4.120 0.001 0.000 0.295 227 V C -0.963 174.365 176.094 -1.276 0.000 1.029 227 V CA -0.638 60.956 62.300 -1.176 0.000 0.874 227 V CB 0.998 31.673 31.823 -1.914 0.000 0.985 227 V HN 0.646 nan 8.190 nan 0.000 0.438 228 Y N 0.743 120.629 120.300 -0.689 0.000 2.499 228 Y HA 0.491 5.041 4.550 -0.000 0.000 0.347 228 Y C 0.760 176.374 175.900 -0.476 0.000 0.987 228 Y CA -0.864 56.848 58.100 -0.647 0.000 1.044 228 Y CB 1.950 39.762 38.460 -1.081 0.000 1.245 228 Y HN 0.540 nan 8.280 nan 0.000 0.461 229 T N 2.495 117.026 114.554 -0.039 0.000 2.870 229 T HA 0.063 4.414 4.350 0.001 0.000 0.300 229 T C 0.028 174.878 174.700 0.250 0.000 0.989 229 T CA -0.476 61.683 62.100 0.098 0.000 1.139 229 T CB 0.199 69.106 68.868 0.067 0.000 0.920 229 T HN 0.394 nan 8.240 nan 0.000 0.537 230 K N 3.848 124.487 120.400 0.398 0.000 2.183 230 K HA 0.219 4.540 4.320 0.001 0.000 0.272 230 K C 1.053 177.924 176.600 0.452 0.000 1.113 230 K CA -0.329 56.268 56.287 0.517 0.000 0.949 230 K CB -0.172 32.576 32.500 0.413 0.000 1.365 230 K HN 0.387 nan 8.250 nan 0.000 0.420 231 V N 3.287 123.447 119.914 0.409 0.000 2.392 231 V HA -0.372 3.749 4.120 0.001 0.000 0.249 231 V C 2.334 178.604 176.094 0.293 0.000 1.059 231 V CA 1.986 64.513 62.300 0.378 0.000 1.051 231 V CB -1.009 30.961 31.823 0.245 0.000 0.658 231 V HN 1.013 nan 8.190 nan 0.000 0.455 232 c N 0.496 119.195 118.600 0.165 0.000 2.410 232 c HA -0.104 4.467 4.570 0.001 0.000 0.281 232 c C 2.291 176.396 174.090 0.024 0.000 1.318 232 c CA 0.705 57.079 56.329 0.075 0.000 1.776 232 c CB -1.695 40.825 42.510 0.017 0.000 1.942 232 c HN 0.584 nan 8.230 nan 0.000 0.508 233 N N 0.235 118.902 118.700 -0.055 0.000 2.512 233 N HA 0.009 4.750 4.740 0.001 0.000 0.183 233 N C 0.765 176.018 175.510 -0.428 0.000 1.073 233 N CA 1.073 53.941 53.050 -0.302 0.000 0.911 233 N CB -0.415 37.743 38.487 -0.548 0.000 0.964 233 N HN 0.766 nan 8.380 nan 0.000 0.447 234 Y N -1.081 119.297 120.300 0.130 0.000 2.481 234 Y HA 0.259 4.808 4.550 -0.000 0.000 0.247 234 Y C 1.823 177.881 175.900 0.263 0.000 1.151 234 Y CA -0.296 57.948 58.100 0.241 0.000 1.238 234 Y CB 0.172 38.803 38.460 0.286 0.000 1.179 234 Y HN -0.203 nan 8.280 nan 0.000 0.524 235 V N -0.820 119.236 119.914 0.237 0.000 2.332 235 V HA -0.296 3.825 4.120 0.001 0.000 0.248 235 V C 2.140 178.305 176.094 0.119 0.000 1.055 235 V CA 2.401 64.793 62.300 0.153 0.000 1.038 235 V CB -0.650 31.222 31.823 0.081 0.000 0.651 235 V HN 0.361 nan 8.190 nan 0.000 0.450 236 S N -1.369 114.407 115.700 0.127 0.000 2.368 236 S HA -0.256 4.215 4.470 0.001 0.000 0.225 236 S C 1.509 176.193 174.600 0.140 0.000 1.030 236 S CA 1.884 60.144 58.200 0.100 0.000 0.999 236 S CB -0.455 62.800 63.200 0.092 0.000 0.844 236 S HN 0.817 nan 8.310 nan 0.000 0.459 237 W N 2.215 123.551 121.300 0.060 0.000 2.381 237 W HA 0.001 4.661 4.660 0.001 0.000 0.301 237 W C 1.626 178.148 176.519 0.005 0.000 1.205 237 W CA 0.831 58.213 57.345 0.061 0.000 1.285 237 W CB -0.484 29.086 29.460 0.183 0.000 1.133 237 W HN 0.182 nan 8.180 nan 0.000 0.521 238 I N 0.999 121.524 120.570 -0.075 0.000 2.179 238 I HA -0.341 3.830 4.170 0.001 0.000 0.242 238 I C 2.417 178.276 176.117 -0.430 0.000 1.088 238 I CA 1.781 62.833 61.300 -0.414 0.000 1.357 238 I CB -0.599 37.334 38.000 -0.112 0.000 1.051 238 I HN -0.060 nan 8.210 nan 0.000 0.409 239 K N 0.496 120.760 120.400 -0.227 0.000 2.057 239 K HA -0.238 4.082 4.320 0.001 0.000 0.206 239 K C 2.131 178.585 176.600 -0.244 0.000 1.050 239 K CA 1.745 57.903 56.287 -0.215 0.000 0.935 239 K CB -0.185 32.251 32.500 -0.107 0.000 0.715 239 K HN 0.406 nan 8.250 nan 0.000 0.439 240 Q N 0.371 120.046 119.800 -0.209 0.000 2.172 240 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 240 Q C 1.712 177.547 176.000 -0.276 0.000 0.964 240 Q CA 1.884 57.579 55.803 -0.180 0.000 0.855 240 Q CB -0.673 28.012 28.738 -0.089 0.000 0.918 240 Q HN -0.016 nan 8.270 nan 0.000 0.444 241 T N 1.130 115.401 114.554 -0.472 0.000 2.708 241 T HA -0.016 4.335 4.350 0.001 0.000 0.266 241 T C 1.758 176.110 174.700 -0.581 0.000 1.037 241 T CA 1.435 63.197 62.100 -0.563 0.000 1.146 241 T CB -0.261 68.032 68.868 -0.957 0.000 0.865 241 T HN 0.260 nan 8.240 nan 0.000 0.435 242 I N 1.318 121.427 120.570 -0.768 0.000 2.286 242 I HA -0.165 4.006 4.170 0.001 0.000 0.248 242 I C 2.806 178.724 176.117 -0.332 0.000 1.115 242 I CA 0.980 61.767 61.300 -0.855 0.000 1.392 242 I CB -0.392 37.056 38.000 -0.920 0.000 1.065 242 I HN 0.187 nan 8.210 nan 0.000 0.418 243 A N -0.752 121.920 122.820 -0.247 0.000 2.070 243 A HA -0.111 4.210 4.320 0.001 0.000 0.220 243 A C 2.172 179.718 177.584 -0.065 0.000 1.159 243 A CA 1.700 53.666 52.037 -0.118 0.000 0.656 243 A CB -0.258 18.680 19.000 -0.104 0.000 0.800 243 A HN 0.371 nan 8.150 nan 0.000 0.453 244 S N -0.484 115.170 115.700 -0.077 0.000 2.730 244 S HA 0.232 4.703 4.470 0.001 0.000 0.244 244 S C 0.162 174.778 174.600 0.027 0.000 1.022 244 S CA -0.615 57.572 58.200 -0.023 0.000 1.014 244 S CB -0.003 63.177 63.200 -0.033 0.000 0.963 244 S HN 0.577 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.179 53.050 0.216 0.000 0.885 245 N CB 0.000 38.675 38.487 0.313 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667