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 2g2u_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 G N -1.519 107.285 108.800 0.006 0.000 2.782 2 G HA2 0.295 4.256 3.960 0.002 0.000 0.228 2 G HA3 0.295 4.256 3.960 0.002 0.000 0.228 2 G C 0.474 175.381 174.900 0.011 0.000 1.372 2 G CA 0.334 45.441 45.100 0.011 0.000 0.862 2 G HN 2.188 nan 8.290 nan 0.000 0.547 3 V N -2.238 117.687 119.914 0.019 0.000 3.610 3 V HA 0.826 4.947 4.120 0.002 0.000 0.285 3 V C 1.324 177.433 176.094 0.025 0.000 1.012 3 V CA 0.239 62.545 62.300 0.010 0.000 0.975 3 V CB 1.082 32.914 31.823 0.015 0.000 1.247 3 V HN 1.636 nan 8.190 nan 0.000 0.424 4 M N 2.783 122.391 119.600 0.014 0.000 2.249 4 M HA 0.457 4.938 4.480 0.002 0.000 0.340 4 M C 0.041 176.384 176.300 0.072 0.000 1.166 4 M CA 0.985 56.313 55.300 0.046 0.000 1.115 4 M CB -0.056 32.559 32.600 0.024 0.000 1.606 4 M HN 1.291 nan 8.290 nan 0.000 0.448 5 T N 1.066 115.680 114.554 0.101 0.000 2.865 5 T HA 0.661 5.012 4.350 0.002 0.000 0.294 5 T C 0.837 175.616 174.700 0.133 0.000 1.119 5 T CA -0.565 61.599 62.100 0.106 0.000 1.007 5 T CB 1.109 70.029 68.868 0.086 0.000 1.225 5 T HN 0.662 nan 8.240 nan 0.000 0.515 6 G N 0.282 109.145 108.800 0.105 0.000 2.469 6 G HA2 -0.033 3.928 3.960 0.002 0.000 0.219 6 G HA3 -0.033 3.928 3.960 0.002 0.000 0.219 6 G C 1.651 176.655 174.900 0.174 0.000 1.150 6 G CA 1.062 46.235 45.100 0.121 0.000 0.763 6 G HN 1.197 nan 8.290 nan 0.000 0.561 7 A N 0.744 123.635 122.820 0.118 0.000 1.902 7 A HA 0.006 4.327 4.320 0.002 0.000 0.217 7 A C 2.321 179.967 177.584 0.103 0.000 1.181 7 A CA 1.984 54.079 52.037 0.097 0.000 0.623 7 A CB -0.333 18.704 19.000 0.061 0.000 0.818 7 A HN 0.397 nan 8.150 nan 0.000 0.443 8 K N -1.563 118.906 120.400 0.116 0.000 2.057 8 K HA -0.079 4.242 4.320 0.002 0.000 0.206 8 K C 1.745 178.429 176.600 0.139 0.000 1.050 8 K CA 1.442 57.788 56.287 0.098 0.000 0.935 8 K CB -0.334 32.225 32.500 0.098 0.000 0.715 8 K HN 0.483 nan 8.250 nan 0.000 0.439 9 F N 2.056 122.064 119.950 0.097 0.000 2.126 9 F HA -0.241 4.287 4.527 0.001 0.000 0.299 9 F C 2.061 177.919 175.800 0.095 0.000 1.096 9 F CA 1.614 59.711 58.000 0.163 0.000 1.255 9 F CB -0.326 38.758 39.000 0.141 0.000 0.997 9 F HN -0.080 nan 8.300 nan 0.000 0.479 10 T N -0.426 114.234 114.554 0.176 0.000 2.904 10 T HA -0.205 4.146 4.350 0.002 0.000 0.267 10 T C 1.875 176.554 174.700 -0.034 0.000 1.059 10 T CA 1.383 63.526 62.100 0.072 0.000 1.137 10 T CB -0.268 68.681 68.868 0.136 0.000 0.879 10 T HN 0.418 nan 8.240 nan 0.000 0.467 11 Q N 0.038 119.818 119.800 -0.034 0.000 2.230 11 Q HA 0.075 4.415 4.340 0.002 0.000 0.202 11 Q C 0.336 176.251 176.000 -0.142 0.000 0.963 11 Q CA 0.437 56.202 55.803 -0.064 0.000 0.866 11 Q CB -0.061 28.655 28.738 -0.037 0.000 0.931 11 Q HN 0.481 nan 8.270 nan 0.000 0.452 12 I N 2.063 122.490 120.570 -0.238 0.000 2.556 12 I HA -0.020 4.150 4.170 0.002 0.000 0.284 12 I C -0.185 175.691 176.117 -0.400 0.000 1.114 12 I CA 0.400 61.461 61.300 -0.397 0.000 1.418 12 I CB 0.966 38.546 38.000 -0.701 0.000 1.394 12 I HN 0.183 nan 8.210 nan 0.000 0.552 13 Q N 4.857 124.456 119.800 -0.335 0.000 2.413 13 Q HA 0.478 4.818 4.340 0.002 0.000 0.276 13 Q C -1.024 174.813 176.000 -0.272 0.000 1.099 13 Q CA -0.912 54.748 55.803 -0.238 0.000 0.814 13 Q CB 2.287 30.978 28.738 -0.078 0.000 1.379 13 Q HN 0.333 nan 8.270 nan 0.000 0.436 14 F N 0.859 120.751 119.950 -0.097 0.000 2.629 14 F HA 0.118 4.645 4.527 0.001 0.000 0.369 14 F C 1.659 177.402 175.800 -0.095 0.000 1.125 14 F CA 2.075 60.014 58.000 -0.102 0.000 1.330 14 F CB 0.252 39.245 39.000 -0.013 0.000 1.071 14 F HN 0.881 nan 8.300 nan 0.000 0.595 15 G N 2.472 111.252 108.800 -0.034 0.000 2.176 15 G HA2 -0.298 3.663 3.960 0.002 0.000 0.253 15 G HA3 -0.298 3.663 3.960 0.002 0.000 0.253 15 G C 0.179 175.082 174.900 0.005 0.000 0.979 15 G CA -0.195 44.917 45.100 0.021 0.000 0.641 15 G HN 0.498 nan 8.290 nan 0.000 0.530 16 M N 1.828 121.396 119.600 -0.054 0.000 2.255 16 M HA 0.428 4.908 4.480 0.002 0.000 0.336 16 M C 1.481 177.827 176.300 0.077 0.000 1.135 16 M CA 0.467 55.752 55.300 -0.025 0.000 1.145 16 M CB 0.790 33.328 32.600 -0.104 0.000 1.473 16 M HN 0.423 nan 8.290 nan 0.000 0.462 17 T N -1.083 113.525 114.554 0.090 0.000 2.816 17 T HA 0.323 4.674 4.350 0.002 0.000 0.282 17 T C 1.038 175.836 174.700 0.164 0.000 0.993 17 T CA -0.660 61.521 62.100 0.135 0.000 0.994 17 T CB 0.963 69.855 68.868 0.039 0.000 1.025 17 T HN 0.666 nan 8.240 nan 0.000 0.529 18 R N 0.014 120.502 120.500 -0.021 0.000 2.096 18 R HA -0.165 4.176 4.340 0.002 0.000 0.240 18 R C 2.566 178.828 176.300 -0.062 0.000 1.139 18 R CA 1.808 57.791 56.100 -0.195 0.000 0.952 18 R CB -0.465 29.548 30.300 -0.478 0.000 0.854 18 R HN 0.653 nan 8.270 nan 0.000 0.436 19 Q N 0.932 120.698 119.800 -0.057 0.000 2.119 19 Q HA -0.154 4.187 4.340 0.002 0.000 0.201 19 Q C 1.901 177.882 176.000 -0.031 0.000 0.972 19 Q CA 1.633 57.411 55.803 -0.041 0.000 0.847 19 Q CB 0.058 28.774 28.738 -0.036 0.000 0.903 19 Q HN 0.360 nan 8.270 nan 0.000 0.433 20 Q N -1.101 118.684 119.800 -0.025 0.000 2.084 20 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 20 Q C 2.083 178.037 176.000 -0.077 0.000 0.978 20 Q CA 1.659 57.437 55.803 -0.043 0.000 0.844 20 Q CB -0.040 28.674 28.738 -0.040 0.000 0.898 20 Q HN 0.256 nan 8.270 nan 0.000 0.426 21 V N 1.299 121.166 119.914 -0.079 0.000 2.255 21 V HA -0.297 3.824 4.120 0.002 0.000 0.247 21 V C 2.241 178.278 176.094 -0.095 0.000 1.051 21 V CA 1.753 63.956 62.300 -0.163 0.000 1.018 21 V CB -0.591 31.168 31.823 -0.107 0.000 0.641 21 V HN 0.354 nan 8.190 nan 0.000 0.445 22 L N -0.220 120.983 121.223 -0.034 0.000 2.042 22 L HA -0.209 4.132 4.340 0.002 0.000 0.210 22 L C 2.360 179.215 176.870 -0.025 0.000 1.076 22 L CA 1.648 56.478 54.840 -0.016 0.000 0.749 22 L CB -0.796 41.255 42.059 -0.014 0.000 0.893 22 L HN 0.346 nan 8.230 nan 0.000 0.432 23 D N 0.094 120.474 120.400 -0.034 0.000 2.144 23 D HA -0.129 4.512 4.640 0.002 0.000 0.199 23 D C 2.260 178.541 176.300 -0.032 0.000 0.984 23 D CA 1.245 55.227 54.000 -0.030 0.000 0.834 23 D CB -0.020 40.763 40.800 -0.030 0.000 0.955 23 D HN 0.332 nan 8.370 nan 0.000 0.465 24 I N 0.798 121.338 120.570 -0.050 0.000 2.233 24 I HA -0.159 4.012 4.170 0.002 0.000 0.243 24 I C 2.419 178.522 176.117 -0.023 0.000 1.093 24 I CA 0.860 62.131 61.300 -0.048 0.000 1.380 24 I CB -0.166 37.782 38.000 -0.085 0.000 1.067 24 I HN -0.091 nan 8.210 nan 0.000 0.413 25 A N 0.562 123.370 122.820 -0.020 0.000 1.969 25 A HA 0.191 4.512 4.320 0.002 0.000 0.218 25 A C 1.422 179.017 177.584 0.017 0.000 1.169 25 A CA 1.151 53.204 52.037 0.026 0.000 0.635 25 A CB -0.830 18.211 19.000 0.067 0.000 0.810 25 A HN 0.597 nan 8.150 nan 0.000 0.445 26 G N -2.144 106.657 108.800 0.003 0.000 3.391 26 G HA2 0.265 4.226 3.960 0.002 0.000 0.683 26 G HA3 0.265 4.226 3.960 0.002 0.000 0.683 26 G C 0.618 175.516 174.900 -0.004 0.000 1.071 26 G CA 0.200 45.299 45.100 -0.002 0.000 0.904 26 G HN 1.341 nan 8.290 nan 0.000 0.452 27 A N 2.016 124.832 122.820 -0.007 0.000 1.978 27 A HA -0.048 4.273 4.320 0.002 0.000 0.220 27 A C 2.258 179.835 177.584 -0.013 0.000 1.170 27 A CA 2.187 54.219 52.037 -0.007 0.000 0.636 27 A CB -0.171 18.824 19.000 -0.009 0.000 0.810 27 A HN 1.410 nan 8.150 nan 0.000 0.448 28 E N 0.319 120.509 120.200 -0.017 0.000 2.409 28 E HA -0.159 4.192 4.350 0.002 0.000 0.198 28 E C 0.536 177.111 176.600 -0.041 0.000 1.024 28 E CA 1.047 57.433 56.400 -0.024 0.000 0.861 28 E CB -0.589 29.098 29.700 -0.022 0.000 0.788 28 E HN 0.625 nan 8.360 nan 0.000 0.521 29 N N 0.109 118.784 118.700 -0.042 0.000 2.353 29 N HA 0.053 4.794 4.740 0.002 0.000 0.185 29 N C -0.121 175.337 175.510 -0.087 0.000 1.098 29 N CA 0.237 53.243 53.050 -0.073 0.000 0.872 29 N CB 0.242 38.697 38.487 -0.054 0.000 0.970 29 N HN 0.153 nan 8.380 nan 0.000 0.467 30 c N 0.805 119.376 118.600 -0.049 0.000 2.667 30 c HA 0.593 5.164 4.570 0.002 0.000 0.323 30 c C 0.153 174.233 174.090 -0.016 0.000 1.214 30 c CA -0.965 55.344 56.329 -0.034 0.000 1.721 30 c CB 1.996 44.517 42.510 0.018 0.000 2.275 30 c HN 0.408 nan 8.230 nan 0.000 0.491 31 E N 0.041 120.238 120.200 -0.004 0.000 2.408 31 E HA 0.745 5.096 4.350 0.002 0.000 0.275 31 E C -1.349 175.289 176.600 0.064 0.000 0.935 31 E CA -0.351 56.070 56.400 0.035 0.000 0.775 31 E CB 2.171 31.908 29.700 0.063 0.000 1.277 31 E HN 0.553 nan 8.360 nan 0.000 0.455 32 T N -0.185 114.426 114.554 0.094 0.000 2.812 32 T HA 0.676 5.027 4.350 0.002 0.000 0.294 32 T C 0.019 174.798 174.700 0.133 0.000 1.159 32 T CA 0.612 62.787 62.100 0.126 0.000 1.008 32 T CB 1.082 69.993 68.868 0.071 0.000 1.289 32 T HN 1.362 nan 8.240 nan 0.000 0.514 33 G N 0.238 109.115 108.800 0.128 0.000 2.750 33 G HA2 0.313 4.274 3.960 0.002 0.000 0.228 33 G HA3 0.313 4.274 3.960 0.002 0.000 0.228 33 G C 0.918 175.875 174.900 0.094 0.000 1.367 33 G CA 0.340 45.492 45.100 0.087 0.000 0.871 33 G HN 2.272 nan 8.290 nan 0.000 0.560 34 G N -1.246 107.577 108.800 0.038 0.000 2.651 34 G HA2 -0.115 3.846 3.960 0.002 0.000 0.315 34 G HA3 -0.115 3.846 3.960 0.002 0.000 0.315 34 G C 1.666 176.519 174.900 -0.078 0.000 1.258 34 G CA 1.970 47.067 45.100 -0.005 0.000 1.002 34 G HN 2.212 nan 8.290 nan 0.000 0.551 35 S N 0.177 115.760 115.700 -0.194 0.000 2.500 35 S HA 0.078 4.548 4.470 0.002 0.000 0.239 35 S C 1.564 175.769 174.600 -0.659 0.000 0.989 35 S CA 1.948 59.863 58.200 -0.475 0.000 0.951 35 S CB -0.210 62.559 63.200 -0.718 0.000 0.759 35 S HN 0.433 nan 8.310 nan 0.000 0.523 36 F N 0.920 120.829 119.950 -0.069 0.000 2.653 36 F HA 0.340 4.868 4.527 0.002 0.000 0.304 36 F C 1.796 177.593 175.800 -0.005 0.000 1.092 36 F CA -0.054 57.914 58.000 -0.054 0.000 1.279 36 F CB -0.162 38.813 39.000 -0.042 0.000 1.044 36 F HN 0.277 nan 8.300 nan 0.000 0.564 37 G N 2.011 110.861 108.800 0.083 0.000 2.634 37 G HA2 -0.460 3.501 3.960 0.002 0.000 0.309 37 G HA3 -0.460 3.501 3.960 0.002 0.000 0.309 37 G C 0.564 175.527 174.900 0.105 0.000 1.265 37 G CA 0.889 46.030 45.100 0.068 0.000 0.998 37 G HN 0.437 nan 8.290 nan 0.000 0.551 38 D N 0.398 120.863 120.400 0.108 0.000 2.342 38 D HA 0.398 5.039 4.640 0.002 0.000 0.221 38 D C 1.150 177.561 176.300 0.185 0.000 1.101 38 D CA 0.735 54.797 54.000 0.104 0.000 0.837 38 D CB 0.103 40.945 40.800 0.070 0.000 0.938 38 D HN 0.435 nan 8.370 nan 0.000 0.508 39 S N -0.186 115.665 115.700 0.252 0.000 2.632 39 S HA 0.430 4.901 4.470 0.002 0.000 0.267 39 S C 0.384 175.176 174.600 0.319 0.000 1.276 39 S CA -0.565 57.851 58.200 0.360 0.000 0.998 39 S CB 0.921 64.291 63.200 0.285 0.000 0.953 39 S HN 0.175 nan 8.310 nan 0.000 0.547 40 I N 1.707 122.522 120.570 0.408 0.000 2.362 40 I HA 0.287 4.458 4.170 0.002 0.000 0.289 40 I C -0.518 175.722 176.117 0.205 0.000 0.994 40 I CA -0.383 61.098 61.300 0.302 0.000 1.158 40 I CB 1.209 39.448 38.000 0.398 0.000 1.315 40 I HN 0.623 nan 8.210 nan 0.000 0.451 41 H N 5.660 124.649 119.070 -0.134 0.000 2.505 41 H HA 0.562 5.119 4.556 0.002 0.000 0.338 41 H C -1.486 173.716 175.328 -0.210 0.000 1.057 41 H CA -0.413 55.415 56.048 -0.366 0.000 1.202 41 H CB 1.238 30.278 29.762 -1.204 0.000 1.466 41 H HN 0.617 nan 8.280 nan 0.000 0.499 42 c N 5.888 124.206 118.600 -0.469 0.000 2.396 42 c HA 0.500 5.070 4.570 0.002 0.000 0.321 42 c C -0.010 173.872 174.090 -0.347 0.000 1.233 42 c CA -0.948 55.220 56.329 -0.269 0.000 1.440 42 c CB 0.791 43.302 42.510 0.002 0.000 2.110 42 c HN 0.851 nan 8.230 nan 0.000 0.473 43 R N 1.322 121.627 120.500 -0.326 0.000 2.357 43 R HA 0.538 4.879 4.340 0.002 0.000 0.296 43 R C 0.816 177.005 176.300 -0.187 0.000 1.052 43 R CA 0.045 55.949 56.100 -0.327 0.000 0.988 43 R CB 1.179 31.147 30.300 -0.553 0.000 1.025 43 R HN 0.958 nan 8.270 nan 0.000 0.469 44 G N 1.272 109.990 108.800 -0.137 0.000 2.773 44 G HA2 0.078 4.038 3.960 0.002 0.000 0.186 44 G HA3 0.078 4.038 3.960 0.002 0.000 0.186 44 G C -0.344 174.528 174.900 -0.046 0.000 1.411 44 G CA -0.502 44.550 45.100 -0.081 0.000 1.054 44 G HN 0.745 nan 8.290 nan 0.000 0.579 45 H N -0.372 118.722 119.070 0.039 0.000 2.679 45 H HA 0.497 5.054 4.556 0.002 0.000 0.369 45 H C 0.503 175.886 175.328 0.091 0.000 1.178 45 H CA -0.216 55.865 56.048 0.055 0.000 1.419 45 H CB 0.132 29.896 29.762 0.003 0.000 1.458 45 H HN 0.505 nan 8.280 nan 0.000 0.605 46 A N 1.140 124.042 122.820 0.137 0.000 2.531 46 A HA 0.468 4.789 4.320 0.002 0.000 0.236 46 A C 0.155 177.662 177.584 -0.128 0.000 1.062 46 A CA 0.391 52.341 52.037 -0.145 0.000 0.760 46 A CB -0.543 18.369 19.000 -0.146 0.000 0.995 46 A HN 1.097 nan 8.150 nan 0.000 0.501 47 A N 1.859 124.507 122.820 -0.287 0.000 2.465 47 A HA 0.724 5.045 4.320 0.002 0.000 0.292 47 A C 0.726 178.124 177.584 -0.309 0.000 1.041 47 A CA 0.426 52.322 52.037 -0.235 0.000 0.718 47 A CB 0.416 19.275 19.000 -0.235 0.000 1.266 47 A HN 2.881 nan 8.150 nan 0.000 0.403 48 G N 1.782 110.387 108.800 -0.325 0.000 2.634 48 G HA2 -0.297 3.664 3.960 0.002 0.000 0.309 48 G HA3 -0.297 3.664 3.960 0.002 0.000 0.309 48 G C 0.460 175.252 174.900 -0.179 0.000 1.265 48 G CA 1.176 46.068 45.100 -0.347 0.000 0.998 48 G HN 1.155 nan 8.290 nan 0.000 0.551 49 D N -1.003 119.334 120.400 -0.106 0.000 2.388 49 D HA 0.458 5.099 4.640 0.002 0.000 0.221 49 D C 0.424 176.710 176.300 -0.023 0.000 1.133 49 D CA 0.298 54.271 54.000 -0.046 0.000 0.831 49 D CB 0.097 40.918 40.800 0.035 0.000 0.962 49 D HN 0.392 nan 8.370 nan 0.000 0.502 50 Y N -0.966 119.161 120.300 -0.288 0.000 3.051 50 Y HA 0.435 4.986 4.550 0.002 0.000 0.243 50 Y C -1.375 174.107 175.900 -0.696 0.000 2.263 50 Y CA -0.716 57.196 58.100 -0.314 0.000 0.905 50 Y CB 0.708 39.148 38.460 -0.034 0.000 1.570 50 Y HN -0.266 nan 8.280 nan 0.000 0.494 51 Y N 0.033 120.111 120.300 -0.369 0.000 2.597 51 Y HA 0.656 5.207 4.550 0.001 0.000 0.340 51 Y C -0.110 175.701 175.900 -0.148 0.000 1.097 51 Y CA -1.285 56.584 58.100 -0.384 0.000 1.037 51 Y CB 1.291 39.391 38.460 -0.599 0.000 1.305 51 Y HN 0.569 nan 8.280 nan 0.000 0.463 52 A N 1.737 124.420 122.820 -0.228 0.000 2.483 52 A HA 0.466 4.786 4.320 0.002 0.000 0.238 52 A C -1.145 176.416 177.584 -0.037 0.000 1.070 52 A CA 0.352 52.232 52.037 -0.261 0.000 0.770 52 A CB -0.450 18.152 19.000 -0.663 0.000 1.008 52 A HN 0.851 nan 8.150 nan 0.000 0.497 53 Y N -2.496 117.731 120.300 -0.122 0.000 2.677 53 Y HA 0.691 5.242 4.550 0.002 0.000 0.334 53 Y C -0.526 175.277 175.900 -0.162 0.000 1.196 53 Y CA -0.836 57.170 58.100 -0.158 0.000 1.059 53 Y CB 0.678 39.092 38.460 -0.076 0.000 1.315 53 Y HN 1.076 nan 8.280 nan 0.000 0.455 54 A N 0.920 123.709 122.820 -0.051 0.000 2.374 54 A HA 0.881 5.202 4.320 0.002 0.000 0.317 54 A C -1.175 176.303 177.584 -0.176 0.000 1.094 54 A CA -0.814 51.119 52.037 -0.174 0.000 0.765 54 A CB 1.601 20.515 19.000 -0.143 0.000 1.268 54 A HN 0.791 nan 8.150 nan 0.000 0.438 55 T N 1.634 116.032 114.554 -0.260 0.000 2.879 55 T HA 0.584 4.935 4.350 0.002 0.000 0.290 55 T C -1.354 173.063 174.700 -0.471 0.000 0.993 55 T CA 0.043 62.036 62.100 -0.179 0.000 0.975 55 T CB 0.312 69.296 68.868 0.193 0.000 0.981 55 T HN 0.332 nan 8.240 nan 0.000 0.439 56 F N 1.761 121.767 119.950 0.093 0.000 2.426 56 F HA 0.650 5.178 4.527 0.001 0.000 0.348 56 F C 0.943 176.666 175.800 -0.128 0.000 1.124 56 F CA -0.869 57.075 58.000 -0.093 0.000 1.008 56 F CB 1.481 40.385 39.000 -0.160 0.000 1.139 56 F HN 0.669 nan 8.300 nan 0.000 0.452 57 G N 2.205 110.950 108.800 -0.091 0.000 2.434 57 G HA2 0.668 4.629 3.960 0.002 0.000 0.330 57 G HA3 0.668 4.629 3.960 0.002 0.000 0.330 57 G C -1.593 173.104 174.900 -0.338 0.000 1.155 57 G CA -0.374 44.692 45.100 -0.056 0.000 0.917 57 G HN 0.365 nan 8.290 nan 0.000 0.493 58 F N -1.060 118.947 119.950 0.095 0.000 2.593 58 F HA 0.359 4.887 4.527 0.001 0.000 0.320 58 F C 1.809 177.665 175.800 0.094 0.000 1.060 58 F CA -0.437 57.608 58.000 0.073 0.000 0.940 58 F CB 2.191 41.222 39.000 0.052 0.000 1.268 58 F HN 0.561 nan 8.300 nan 0.000 0.475 59 T N -2.633 112.070 114.554 0.249 0.000 2.881 59 T HA 0.083 4.434 4.350 0.002 0.000 0.270 59 T C 0.550 175.364 174.700 0.190 0.000 1.068 59 T CA 1.168 63.390 62.100 0.203 0.000 1.131 59 T CB -0.336 68.634 68.868 0.171 0.000 0.871 59 T HN 0.666 nan 8.240 nan 0.000 0.479 60 S N -0.915 114.899 115.700 0.190 0.000 2.683 60 S HA 0.690 5.161 4.470 0.002 0.000 0.269 60 S C 0.729 175.394 174.600 0.108 0.000 1.165 60 S CA -0.406 57.875 58.200 0.135 0.000 0.840 60 S CB 0.869 64.131 63.200 0.103 0.000 1.169 60 S HN 0.371 nan 8.310 nan 0.000 0.490 61 A N 0.088 122.947 122.820 0.065 0.000 2.208 61 A HA 0.705 5.025 4.320 0.002 0.000 0.209 61 A C 1.246 178.828 177.584 -0.005 0.000 1.161 61 A CA 0.631 52.682 52.037 0.025 0.000 0.782 61 A CB -1.301 17.714 19.000 0.024 0.000 0.816 61 A HN 1.575 nan 8.150 nan 0.000 0.477 62 A N -0.829 121.999 122.820 0.014 0.000 2.466 62 A HA 0.497 4.818 4.320 0.002 0.000 0.238 62 A C 1.633 179.200 177.584 -0.028 0.000 1.074 62 A CA 0.306 52.344 52.037 0.003 0.000 0.774 62 A CB 0.028 19.043 19.000 0.025 0.000 1.015 62 A HN 1.146 nan 8.150 nan 0.000 0.498 63 A N 0.954 123.755 122.820 -0.030 0.000 1.978 63 A HA -0.136 4.185 4.320 0.002 0.000 0.220 63 A C 1.415 178.976 177.584 -0.038 0.000 1.170 63 A CA 1.988 53.995 52.037 -0.049 0.000 0.636 63 A CB -0.457 18.523 19.000 -0.034 0.000 0.810 63 A HN 0.913 nan 8.150 nan 0.000 0.448 64 D N -0.278 120.120 120.400 -0.003 0.000 2.325 64 D HA 0.383 5.023 4.640 0.002 0.000 0.225 64 D C 0.566 176.900 176.300 0.057 0.000 1.096 64 D CA 0.398 54.411 54.000 0.022 0.000 0.844 64 D CB -0.607 40.211 40.800 0.030 0.000 0.925 64 D HN 0.368 nan 8.370 nan 0.000 0.513 65 A N 0.627 123.483 122.820 0.059 0.000 2.425 65 A HA 0.374 4.695 4.320 0.002 0.000 0.242 65 A C 0.442 178.171 177.584 0.241 0.000 1.077 65 A CA -0.115 52.005 52.037 0.139 0.000 0.781 65 A CB 0.542 19.633 19.000 0.152 0.000 1.020 65 A HN 0.035 nan 8.150 nan 0.000 0.494 66 K N 0.638 121.173 120.400 0.225 0.000 2.208 66 K HA 0.459 4.780 4.320 0.002 0.000 0.247 66 K C -0.733 175.844 176.600 -0.038 0.000 0.953 66 K CA -0.925 55.437 56.287 0.125 0.000 0.837 66 K CB 1.648 34.130 32.500 -0.031 0.000 1.131 66 K HN 0.369 nan 8.250 nan 0.000 0.431 67 V N 3.331 123.085 119.914 -0.267 0.000 2.493 67 V HA -0.079 4.042 4.120 0.002 0.000 0.292 67 V C 0.839 176.746 176.094 -0.312 0.000 1.016 67 V CA 0.602 62.557 62.300 -0.573 0.000 1.097 67 V CB -0.029 31.457 31.823 -0.562 0.000 0.947 67 V HN 0.814 nan 8.190 nan 0.000 0.479 68 D N 1.910 122.233 120.400 -0.129 0.000 2.469 68 D HA 0.135 4.776 4.640 0.002 0.000 0.213 68 D C 0.458 177.133 176.300 0.625 0.000 1.135 68 D CA 0.069 54.202 54.000 0.222 0.000 0.834 68 D CB 0.767 41.684 40.800 0.195 0.000 1.009 68 D HN 0.444 nan 8.370 nan 0.000 0.507 69 S N -0.618 115.292 115.700 0.349 0.000 2.572 69 S HA 0.539 5.010 4.470 0.002 0.000 0.274 69 S C -1.687 172.968 174.600 0.090 0.000 1.150 69 S CA -0.812 57.610 58.200 0.371 0.000 0.944 69 S CB 1.086 64.364 63.200 0.129 0.000 1.071 69 S HN 0.050 nan 8.310 nan 0.000 0.479 70 K N 2.518 123.000 120.400 0.137 0.000 2.376 70 K HA 0.694 5.015 4.320 0.002 0.000 0.257 70 K C -1.174 175.578 176.600 0.254 0.000 0.939 70 K CA -0.737 55.599 56.287 0.081 0.000 0.809 70 K CB 2.073 34.503 32.500 -0.117 0.000 1.121 70 K HN 0.510 nan 8.250 nan 0.000 0.425 71 S N 1.952 117.763 115.700 0.186 0.000 2.548 71 S HA 0.450 4.921 4.470 0.002 0.000 0.286 71 S C -1.455 173.191 174.600 0.077 0.000 1.098 71 S CA -0.932 57.391 58.200 0.205 0.000 0.930 71 S CB 1.895 65.195 63.200 0.168 0.000 1.070 71 S HN 0.626 nan 8.310 nan 0.000 0.480 72 Q N 0.339 120.104 119.800 -0.058 0.000 2.435 72 Q HA 0.673 5.014 4.340 0.002 0.000 0.282 72 Q C -1.824 173.903 176.000 -0.456 0.000 1.020 72 Q CA -0.800 54.729 55.803 -0.457 0.000 0.820 72 Q CB 1.273 29.463 28.738 -0.915 0.000 1.436 72 Q HN 0.513 nan 8.270 nan 0.000 0.395 73 E N 1.045 120.766 120.200 -0.798 0.000 2.234 73 E HA 0.395 4.745 4.350 0.002 0.000 0.266 73 E C -1.015 175.365 176.600 -0.366 0.000 0.877 73 E CA -0.953 55.116 56.400 -0.551 0.000 0.758 73 E CB 1.572 30.947 29.700 -0.540 0.000 1.170 73 E HN 0.738 nan 8.360 nan 0.000 0.415 74 K N 1.177 121.498 120.400 -0.131 0.000 3.341 74 K HA -0.216 4.105 4.320 0.002 0.000 0.305 74 K C 0.730 177.345 176.600 0.026 0.000 1.270 74 K CA 0.399 56.697 56.287 0.019 0.000 0.897 74 K CB -1.142 31.307 32.500 -0.085 0.000 1.264 74 K HN 0.573 nan 8.250 nan 0.000 0.468 75 L N 0.005 121.168 121.223 -0.100 0.000 2.416 75 L HA 0.167 4.508 4.340 0.002 0.000 0.216 75 L C 0.706 177.544 176.870 -0.053 0.000 1.098 75 L CA 0.443 55.236 54.840 -0.078 0.000 0.840 75 L CB 0.166 42.094 42.059 -0.217 0.000 0.981 75 L HN 0.105 nan 8.230 nan 0.000 0.462 76 L N -0.223 120.940 121.223 -0.100 0.000 2.386 76 L HA 0.664 5.005 4.340 0.002 0.000 0.271 76 L C -0.379 176.296 176.870 -0.325 0.000 0.993 76 L CA -0.521 54.236 54.840 -0.140 0.000 0.819 76 L CB 1.993 43.971 42.059 -0.135 0.000 1.294 76 L HN -0.155 nan 8.230 nan 0.000 0.414 77 A N 3.909 126.502 122.820 -0.379 0.000 2.312 77 A HA 0.876 5.197 4.320 0.002 0.000 0.328 77 A C -2.451 174.847 177.584 -0.478 0.000 1.158 77 A CA -1.483 50.102 52.037 -0.753 0.000 0.821 77 A CB 0.515 19.267 19.000 -0.412 0.000 1.170 77 A HN 0.451 nan 8.150 nan 0.000 0.490 78 P HA 0.096 nan 4.420 nan 0.000 0.271 78 P C 0.735 177.965 177.300 -0.115 0.000 1.216 78 P CA 0.093 63.086 63.100 -0.179 0.000 0.776 78 P CB 1.216 32.888 31.700 -0.046 0.000 0.881 79 S N 1.823 117.496 115.700 -0.046 0.000 2.414 79 S HA 0.160 4.631 4.470 0.002 0.000 0.227 79 S C 0.958 175.552 174.600 -0.009 0.000 1.022 79 S CA 0.537 58.721 58.200 -0.027 0.000 0.958 79 S CB -0.233 62.963 63.200 -0.007 0.000 0.797 79 S HN 0.677 nan 8.310 nan 0.000 0.493 80 A N 1.917 124.742 122.820 0.008 0.000 3.124 80 A HA 0.529 4.850 4.320 0.002 0.000 0.295 80 A C -3.216 174.393 177.584 0.041 0.000 1.199 80 A CA -1.103 50.946 52.037 0.021 0.000 0.845 80 A CB 0.621 19.634 19.000 0.022 0.000 1.381 80 A HN 0.295 nan 8.150 nan 0.000 0.537 81 P HA 0.245 nan 4.420 nan 0.000 0.276 81 P C 0.532 177.882 177.300 0.084 0.000 1.253 81 P CA 0.430 63.585 63.100 0.091 0.000 0.766 81 P CB 1.053 32.828 31.700 0.125 0.000 0.845 82 T N -0.130 114.473 114.554 0.082 0.000 3.209 82 T HA 0.152 4.502 4.350 0.002 0.000 0.295 82 T C 0.404 175.149 174.700 0.075 0.000 0.977 82 T CA -0.380 61.761 62.100 0.070 0.000 0.922 82 T CB -0.404 68.496 68.868 0.054 0.000 1.152 82 T HN 0.113 nan 8.240 nan 0.000 0.527 83 L N 4.110 125.387 121.223 0.091 0.000 2.485 83 L HA 0.544 4.885 4.340 0.002 0.000 0.275 83 L C 0.275 177.198 176.870 0.088 0.000 1.207 83 L CA 1.083 55.979 54.840 0.094 0.000 0.855 83 L CB 0.618 42.737 42.059 0.100 0.000 1.114 83 L HN 0.582 nan 8.230 nan 0.000 0.485 84 T N 1.418 116.027 114.554 0.091 0.000 2.838 84 T HA 0.291 4.642 4.350 0.002 0.000 0.292 84 T C 0.925 175.685 174.700 0.101 0.000 1.113 84 T CA -0.723 61.425 62.100 0.080 0.000 1.008 84 T CB 0.546 69.453 68.868 0.065 0.000 1.259 84 T HN 0.614 nan 8.240 nan 0.000 0.520 85 L N 0.639 121.906 121.223 0.075 0.000 2.042 85 L HA -0.034 4.307 4.340 0.002 0.000 0.210 85 L C 2.957 179.909 176.870 0.135 0.000 1.076 85 L CA 2.297 57.191 54.840 0.090 0.000 0.749 85 L CB -1.024 41.062 42.059 0.045 0.000 0.893 85 L HN 0.999 nan 8.230 nan 0.000 0.432 86 A N -0.163 122.710 122.820 0.087 0.000 1.902 86 A HA -0.245 4.076 4.320 0.002 0.000 0.217 86 A C 2.250 179.875 177.584 0.068 0.000 1.181 86 A CA 1.769 53.846 52.037 0.067 0.000 0.623 86 A CB -0.362 18.664 19.000 0.044 0.000 0.818 86 A HN 0.384 nan 8.150 nan 0.000 0.443 87 K N -1.637 118.811 120.400 0.080 0.000 2.057 87 K HA -0.103 4.218 4.320 0.002 0.000 0.206 87 K C 1.795 178.438 176.600 0.072 0.000 1.050 87 K CA 1.482 57.808 56.287 0.065 0.000 0.935 87 K CB -0.341 32.202 32.500 0.073 0.000 0.715 87 K HN 0.520 nan 8.250 nan 0.000 0.439 88 F N 2.584 122.525 119.950 -0.015 0.000 2.171 88 F HA -0.188 4.339 4.527 0.001 0.000 0.300 88 F C 1.414 177.185 175.800 -0.048 0.000 1.090 88 F CA 1.613 59.594 58.000 -0.033 0.000 1.293 88 F CB -0.269 38.711 39.000 -0.033 0.000 1.013 88 F HN 0.053 nan 8.300 nan 0.000 0.486 89 N N -0.452 118.264 118.700 0.027 0.000 2.453 89 N HA -0.146 4.595 4.740 0.002 0.000 0.183 89 N C 1.453 176.881 175.510 -0.136 0.000 1.041 89 N CA 0.720 53.729 53.050 -0.068 0.000 0.900 89 N CB -0.106 38.402 38.487 0.036 0.000 0.961 89 N HN 0.528 nan 8.380 nan 0.000 0.443 90 Q N 0.197 119.929 119.800 -0.114 0.000 2.389 90 Q HA 0.082 4.423 4.340 0.002 0.000 0.204 90 Q C 0.005 175.913 176.000 -0.154 0.000 0.944 90 Q CA 0.206 55.947 55.803 -0.104 0.000 0.908 90 Q CB 0.604 29.309 28.738 -0.055 0.000 1.002 90 Q HN 0.122 nan 8.270 nan 0.000 0.493 91 V N 2.386 122.153 119.914 -0.245 0.000 2.572 91 V HA 0.065 4.186 4.120 0.002 0.000 0.291 91 V C 0.436 176.349 176.094 -0.303 0.000 1.039 91 V CA 0.228 62.363 62.300 -0.276 0.000 1.055 91 V CB 0.906 32.498 31.823 -0.385 0.000 0.969 91 V HN 0.275 nan 8.190 nan 0.000 0.482 92 T N 1.591 116.006 114.554 -0.232 0.000 2.876 92 T HA 0.608 4.959 4.350 0.002 0.000 0.289 92 T C -0.543 174.016 174.700 -0.234 0.000 1.014 92 T CA -0.798 61.169 62.100 -0.222 0.000 0.986 92 T CB 1.522 70.298 68.868 -0.152 0.000 1.021 92 T HN 0.267 nan 8.240 nan 0.000 0.458 93 V N 2.916 122.676 119.914 -0.257 0.000 2.644 93 V HA 0.368 4.489 4.120 0.002 0.000 0.305 93 V C 1.807 177.797 176.094 -0.173 0.000 1.053 93 V CA 1.942 64.087 62.300 -0.257 0.000 1.186 93 V CB 0.063 31.741 31.823 -0.241 0.000 0.895 93 V HN 1.539 nan 8.190 nan 0.000 0.490 94 G N 3.820 112.527 108.800 -0.156 0.000 2.232 94 G HA2 -0.226 3.735 3.960 0.002 0.000 0.226 94 G HA3 -0.226 3.735 3.960 0.002 0.000 0.226 94 G C 0.232 175.100 174.900 -0.053 0.000 0.996 94 G CA 0.077 45.124 45.100 -0.088 0.000 0.626 94 G HN 0.543 nan 8.290 nan 0.000 0.509 95 M N 2.657 122.218 119.600 -0.066 0.000 2.252 95 M HA 0.337 4.818 4.480 0.002 0.000 0.333 95 M C 1.635 177.978 176.300 0.072 0.000 1.111 95 M CA 0.990 56.284 55.300 -0.011 0.000 1.140 95 M CB 0.481 33.066 32.600 -0.026 0.000 1.538 95 M HN 0.517 nan 8.290 nan 0.000 0.448 96 T N -0.487 114.112 114.554 0.076 0.000 2.766 96 T HA 0.174 4.525 4.350 0.002 0.000 0.295 96 T C 1.047 175.841 174.700 0.157 0.000 1.024 96 T CA -0.612 61.550 62.100 0.105 0.000 1.018 96 T CB 0.895 69.785 68.868 0.038 0.000 1.002 96 T HN 0.807 nan 8.240 nan 0.000 0.532 97 R N 0.468 120.987 120.500 0.032 0.000 2.103 97 R HA -0.142 4.199 4.340 0.002 0.000 0.242 97 R C 2.515 178.792 176.300 -0.040 0.000 1.142 97 R CA 1.646 57.644 56.100 -0.171 0.000 0.960 97 R CB -1.069 28.941 30.300 -0.485 0.000 0.858 97 R HN 0.842 nan 8.270 nan 0.000 0.439 98 A N 0.646 123.451 122.820 -0.026 0.000 1.902 98 A HA -0.209 4.112 4.320 0.002 0.000 0.217 98 A C 2.057 179.651 177.584 0.016 0.000 1.181 98 A CA 1.464 53.497 52.037 -0.007 0.000 0.623 98 A CB -0.440 18.555 19.000 -0.009 0.000 0.818 98 A HN 0.514 nan 8.150 nan 0.000 0.443 99 Q N -0.549 119.267 119.800 0.027 0.000 2.084 99 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 99 Q C 2.151 178.172 176.000 0.035 0.000 0.978 99 Q CA 1.622 57.439 55.803 0.025 0.000 0.844 99 Q CB -0.354 28.395 28.738 0.017 0.000 0.898 99 Q HN 0.501 nan 8.270 nan 0.000 0.426 100 V N 1.041 121.002 119.914 0.078 0.000 2.295 100 V HA -0.268 3.853 4.120 0.002 0.000 0.246 100 V C 2.171 178.312 176.094 0.079 0.000 1.049 100 V CA 1.621 63.979 62.300 0.096 0.000 1.024 100 V CB -0.490 31.481 31.823 0.247 0.000 0.648 100 V HN 0.334 nan 8.190 nan 0.000 0.447 101 L N 0.132 121.400 121.223 0.074 0.000 2.131 101 L HA -0.134 4.207 4.340 0.002 0.000 0.210 101 L C 2.615 179.510 176.870 0.041 0.000 1.092 101 L CA 1.469 56.343 54.840 0.057 0.000 0.759 101 L CB -0.699 41.382 42.059 0.037 0.000 0.903 101 L HN 0.350 nan 8.230 nan 0.000 0.435 102 A N -0.912 121.927 122.820 0.030 0.000 2.015 102 A HA -0.140 4.181 4.320 0.002 0.000 0.219 102 A C 2.324 179.921 177.584 0.021 0.000 1.163 102 A CA 2.037 54.088 52.037 0.022 0.000 0.646 102 A CB -0.597 18.412 19.000 0.014 0.000 0.806 102 A HN 0.380 nan 8.150 nan 0.000 0.448 103 T N -0.607 113.959 114.554 0.021 0.000 2.852 103 T HA -0.023 4.328 4.350 0.002 0.000 0.256 103 T C 1.863 176.581 174.700 0.029 0.000 1.038 103 T CA 1.613 63.721 62.100 0.013 0.000 1.141 103 T CB -0.321 68.541 68.868 -0.010 0.000 0.869 103 T HN 0.576 nan 8.240 nan 0.000 0.439 104 V N -1.049 118.892 119.914 0.044 0.000 3.406 104 V HA 0.591 4.712 4.120 0.002 0.000 0.263 104 V C 0.889 177.022 176.094 0.065 0.000 1.172 104 V CA 0.344 62.683 62.300 0.066 0.000 1.140 104 V CB -1.009 30.866 31.823 0.087 0.000 0.784 104 V HN 0.584 nan 8.190 nan 0.000 0.467 105 G N 0.316 109.149 108.800 0.054 0.000 3.069 105 G HA2 -0.091 3.870 3.960 0.002 0.000 0.686 105 G HA3 -0.091 3.870 3.960 0.002 0.000 0.686 105 G C -0.247 174.683 174.900 0.051 0.000 1.161 105 G CA 0.007 45.137 45.100 0.050 0.000 0.804 105 G HN 0.135 nan 8.290 nan 0.000 0.608 106 Q N 0.623 120.447 119.800 0.041 0.000 2.291 106 Q HA -0.017 4.324 4.340 0.002 0.000 0.205 106 Q C 2.225 178.249 176.000 0.041 0.000 0.970 106 Q CA 1.699 57.524 55.803 0.038 0.000 0.876 106 Q CB 0.158 28.913 28.738 0.028 0.000 0.935 106 Q HN 1.159 nan 8.270 nan 0.000 0.455 107 G N -0.519 108.307 108.800 0.043 0.000 3.502 107 G HA2 0.100 4.060 3.960 0.002 0.000 0.267 107 G HA3 0.100 4.060 3.960 0.002 0.000 0.267 107 G C 0.954 175.889 174.900 0.059 0.000 1.090 107 G CA -0.184 44.941 45.100 0.041 0.000 0.795 107 G HN 0.129 nan 8.290 nan 0.000 0.535 108 S N -0.381 115.365 115.700 0.077 0.000 2.528 108 S HA 0.110 4.581 4.470 0.002 0.000 0.219 108 S C 0.734 175.419 174.600 0.143 0.000 0.985 108 S CA -0.046 58.220 58.200 0.110 0.000 0.914 108 S CB 0.109 63.367 63.200 0.096 0.000 0.776 108 S HN 0.424 nan 8.310 nan 0.000 0.526 109 c N 1.715 120.385 118.600 0.117 0.000 2.614 109 c HA 0.812 5.383 4.570 0.002 0.000 0.320 109 c C 0.540 174.709 174.090 0.132 0.000 1.200 109 c CA -1.028 55.375 56.329 0.123 0.000 1.700 109 c CB 1.456 44.037 42.510 0.117 0.000 2.275 109 c HN 0.482 nan 8.230 nan 0.000 0.492 110 T N -1.523 113.130 114.554 0.165 0.000 2.916 110 T HA 0.584 4.935 4.350 0.002 0.000 0.292 110 T C -0.625 174.186 174.700 0.186 0.000 1.064 110 T CA -0.368 61.812 62.100 0.133 0.000 1.011 110 T CB 1.303 70.215 68.868 0.075 0.000 1.152 110 T HN 0.539 nan 8.240 nan 0.000 0.510 111 T N 2.605 117.272 114.554 0.189 0.000 2.729 111 T HA 0.149 4.500 4.350 0.002 0.000 0.296 111 T C 0.082 174.966 174.700 0.307 0.000 0.928 111 T CA -0.544 61.716 62.100 0.267 0.000 1.045 111 T CB 0.398 69.434 68.868 0.280 0.000 0.902 111 T HN 0.676 nan 8.240 nan 0.000 0.500 112 W N 4.406 125.790 121.300 0.140 0.000 2.444 112 W HA 0.130 4.791 4.660 0.002 0.000 0.308 112 W C 0.747 177.334 176.519 0.112 0.000 1.183 112 W CA 0.638 58.037 57.345 0.090 0.000 1.340 112 W CB -0.410 29.113 29.460 0.106 0.000 1.138 112 W HN 0.611 nan 8.180 nan 0.000 0.510 113 S N -0.361 115.532 115.700 0.321 0.000 2.556 113 S HA 0.564 5.035 4.470 0.002 0.000 0.271 113 S C -1.303 173.447 174.600 0.250 0.000 1.135 113 S CA -0.877 57.448 58.200 0.209 0.000 0.858 113 S CB 2.780 65.979 63.200 -0.001 0.000 1.114 113 S HN 0.160 nan 8.310 nan 0.000 0.468 114 E N 0.860 121.242 120.200 0.302 0.000 2.287 114 E HA 0.445 4.796 4.350 0.002 0.000 0.274 114 E C -2.217 174.600 176.600 0.362 0.000 0.896 114 E CA -0.645 55.928 56.400 0.289 0.000 0.788 114 E CB 1.764 31.710 29.700 0.409 0.000 1.244 114 E HN 0.781 nan 8.360 nan 0.000 0.408 115 Y N 4.107 124.364 120.300 -0.071 0.000 2.457 115 Y HA 0.423 4.974 4.550 0.001 0.000 0.343 115 Y C -1.792 173.900 175.900 -0.347 0.000 0.994 115 Y CA -0.934 57.144 58.100 -0.038 0.000 1.031 115 Y CB 1.390 39.859 38.460 0.016 0.000 1.246 115 Y HN 0.528 nan 8.280 nan 0.000 0.449 116 Y N 7.724 127.945 120.300 -0.133 0.000 2.854 116 Y HA 0.283 4.834 4.550 0.001 0.000 0.330 116 Y C -1.842 173.761 175.900 -0.496 0.000 1.037 116 Y CA -2.322 55.620 58.100 -0.264 0.000 1.263 116 Y CB 0.719 39.167 38.460 -0.020 0.000 1.120 116 Y HN 0.516 nan 8.280 nan 0.000 0.532 117 P HA -0.103 nan 4.420 nan 0.000 0.226 117 P C 0.799 178.029 177.300 -0.117 0.000 1.153 117 P CA 1.066 63.790 63.100 -0.628 0.000 0.777 117 P CB 0.504 31.904 31.700 -0.501 0.000 0.794 118 A N -1.619 121.177 122.820 -0.040 0.000 2.535 118 A HA 0.152 4.473 4.320 0.002 0.000 0.273 118 A C 0.201 177.834 177.584 0.081 0.000 1.267 118 A CA -0.692 51.364 52.037 0.032 0.000 0.940 118 A CB -1.110 17.892 19.000 0.003 0.000 1.101 118 A HN 0.038 nan 8.150 nan 0.000 0.521 119 Y N 2.210 122.525 120.300 0.026 0.000 3.032 119 Y HA 0.024 4.575 4.550 0.001 0.000 0.344 119 Y C -0.880 175.031 175.900 0.018 0.000 1.273 119 Y CA -0.105 58.012 58.100 0.028 0.000 1.588 119 Y CB 0.733 39.242 38.460 0.082 0.000 1.209 119 Y HN 0.290 nan 8.280 nan 0.000 0.597 120 P HA 0.006 nan 4.420 nan 0.000 0.249 120 P C -0.026 176.988 177.300 -0.478 0.000 1.229 120 P CA 0.197 62.697 63.100 -0.999 0.000 0.788 120 P CB 0.259 31.498 31.700 -0.767 0.000 1.072 121 S N 0.737 116.302 115.700 -0.225 0.000 2.585 121 S HA 0.177 4.648 4.470 0.002 0.000 0.273 121 S C 1.423 175.990 174.600 -0.054 0.000 1.339 121 S CA 0.132 58.258 58.200 -0.123 0.000 1.028 121 S CB 0.449 63.614 63.200 -0.059 0.000 0.906 121 S HN 0.254 nan 8.310 nan 0.000 0.528 122 T N 1.553 116.097 114.554 -0.018 0.000 3.129 122 T HA 0.362 4.713 4.350 0.002 0.000 0.251 122 T C 0.645 175.393 174.700 0.080 0.000 1.117 122 T CA 0.213 62.386 62.100 0.121 0.000 1.034 122 T CB -0.352 68.571 68.868 0.091 0.000 0.968 122 T HN 0.799 nan 8.240 nan 0.000 0.526 123 A N 0.895 123.729 122.820 0.023 0.000 2.548 123 A HA 0.506 4.827 4.320 0.002 0.000 0.247 123 A C 1.705 179.279 177.584 -0.017 0.000 1.067 123 A CA 0.245 52.283 52.037 0.002 0.000 0.757 123 A CB -1.177 17.820 19.000 -0.005 0.000 0.996 123 A HN 1.483 nan 8.150 nan 0.000 0.504 124 G N 1.187 109.974 108.800 -0.022 0.000 2.148 124 G HA2 -0.108 3.853 3.960 0.002 0.000 0.254 124 G HA3 -0.108 3.853 3.960 0.002 0.000 0.254 124 G C 0.548 175.389 174.900 -0.099 0.000 0.981 124 G CA 0.275 45.350 45.100 -0.043 0.000 0.670 124 G HN 2.161 nan 8.290 nan 0.000 0.528 125 V N 2.262 122.100 119.914 -0.127 0.000 2.681 125 V HA 0.458 4.579 4.120 0.002 0.000 0.306 125 V C 1.024 177.019 176.094 -0.165 0.000 1.077 125 V CA 1.492 63.615 62.300 -0.295 0.000 1.224 125 V CB 0.598 32.199 31.823 -0.370 0.000 0.879 125 V HN 1.223 nan 8.190 nan 0.000 0.494 126 T N 5.735 120.201 114.554 -0.147 0.000 2.888 126 T HA 0.694 5.045 4.350 0.002 0.000 0.284 126 T C -0.830 173.908 174.700 0.064 0.000 1.017 126 T CA -0.854 61.269 62.100 0.038 0.000 1.022 126 T CB 1.655 70.597 68.868 0.122 0.000 1.013 126 T HN 0.893 nan 8.240 nan 0.000 0.465 127 L N 1.818 123.156 121.223 0.193 0.000 2.438 127 L HA 0.745 5.085 4.340 0.002 0.000 0.270 127 L C -0.653 176.466 176.870 0.415 0.000 0.972 127 L CA -0.275 54.707 54.840 0.237 0.000 0.831 127 L CB 2.357 44.495 42.059 0.132 0.000 1.273 127 L HN 0.903 nan 8.230 nan 0.000 0.405 128 S N 5.652 121.575 115.700 0.372 0.000 2.552 128 S HA 0.783 5.254 4.470 0.002 0.000 0.314 128 S C -1.041 173.892 174.600 0.555 0.000 1.099 128 S CA -0.604 57.888 58.200 0.487 0.000 1.070 128 S CB 0.508 63.868 63.200 0.267 0.000 0.998 128 S HN 0.620 nan 8.310 nan 0.000 0.474 129 L N 3.498 125.099 121.223 0.632 0.000 2.334 129 L HA 0.600 4.941 4.340 0.002 0.000 0.273 129 L C -0.091 177.085 176.870 0.510 0.000 1.013 129 L CA -0.799 54.342 54.840 0.502 0.000 0.816 129 L CB 2.208 44.519 42.059 0.419 0.000 1.278 129 L HN 0.534 nan 8.230 nan 0.000 0.431 130 S N 0.766 116.636 115.700 0.283 0.000 2.454 130 S HA 0.575 5.046 4.470 0.002 0.000 0.306 130 S C -0.659 173.706 174.600 -0.392 0.000 1.100 130 S CA -0.589 57.576 58.200 -0.059 0.000 1.087 130 S CB 1.243 64.332 63.200 -0.185 0.000 1.019 130 S HN 0.553 nan 8.310 nan 0.000 0.480 131 c N 2.816 121.064 118.600 -0.587 0.000 2.614 131 c HA 0.791 5.362 4.570 0.002 0.000 0.320 131 c C -0.767 172.850 174.090 -0.790 0.000 1.200 131 c CA -0.919 55.124 56.329 -0.477 0.000 1.700 131 c CB 0.282 42.753 42.510 -0.065 0.000 2.275 131 c HN 0.855 nan 8.230 nan 0.000 0.492 132 F N 0.984 120.948 119.950 0.023 0.000 2.578 132 F HA 0.428 4.956 4.527 0.001 0.000 0.311 132 F C 0.239 176.060 175.800 0.036 0.000 1.094 132 F CA -0.667 57.337 58.000 0.007 0.000 0.923 132 F CB 1.312 40.298 39.000 -0.024 0.000 1.230 132 F HN 0.659 nan 8.300 nan 0.000 0.450 133 D N 0.467 121.002 120.400 0.225 0.000 2.447 133 D HA 0.076 4.717 4.640 0.002 0.000 0.265 133 D C 1.242 177.633 176.300 0.151 0.000 1.250 133 D CA -0.491 53.601 54.000 0.154 0.000 1.046 133 D CB 0.158 41.027 40.800 0.114 0.000 1.095 133 D HN 0.348 nan 8.370 nan 0.000 0.555 134 V N -0.523 119.454 119.914 0.105 0.000 2.324 134 V HA -0.202 3.919 4.120 0.002 0.000 0.250 134 V C 0.498 176.640 176.094 0.081 0.000 1.060 134 V CA 2.305 64.655 62.300 0.083 0.000 1.042 134 V CB -0.472 31.387 31.823 0.061 0.000 0.650 134 V HN 0.513 nan 8.190 nan 0.000 0.450 135 D N -0.992 119.460 120.400 0.086 0.000 2.538 135 D HA 0.239 4.880 4.640 0.002 0.000 0.231 135 D C 1.570 177.927 176.300 0.096 0.000 1.229 135 D CA 0.792 54.837 54.000 0.075 0.000 0.828 135 D CB 0.728 41.562 40.800 0.058 0.000 1.035 135 D HN 0.537 nan 8.370 nan 0.000 0.495 136 G N 0.142 109.030 108.800 0.146 0.000 2.430 136 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 136 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 136 G C 0.615 175.604 174.900 0.148 0.000 1.146 136 G CA 0.165 45.392 45.100 0.211 0.000 0.793 136 G HN 0.235 nan 8.290 nan 0.000 0.537 137 Y N 1.476 121.634 120.300 -0.237 0.000 2.397 137 Y HA 0.488 5.039 4.550 0.001 0.000 0.335 137 Y C 0.033 175.811 175.900 -0.203 0.000 1.213 137 Y CA -0.679 57.025 58.100 -0.661 0.000 1.391 137 Y CB 1.176 39.007 38.460 -1.047 0.000 1.293 137 Y HN 0.010 nan 8.280 nan 0.000 0.557 138 S N 2.488 117.600 115.700 -0.980 0.000 2.548 138 S HA 0.327 4.798 4.470 0.002 0.000 0.276 138 S C 0.102 174.054 174.600 -1.080 0.000 1.129 138 S CA -0.177 57.568 58.200 -0.759 0.000 0.931 138 S CB 0.895 63.911 63.200 -0.307 0.000 1.068 138 S HN 0.833 nan 8.310 nan 0.000 0.480 139 S N 2.102 117.418 115.700 -0.639 0.000 2.558 139 S HA 0.050 4.521 4.470 0.002 0.000 0.217 139 S C 1.177 175.742 174.600 -0.059 0.000 0.975 139 S CA 0.849 58.910 58.200 -0.233 0.000 0.912 139 S CB -0.328 62.901 63.200 0.048 0.000 0.776 139 S HN 0.931 nan 8.310 nan 0.000 0.526 140 T N -3.915 110.537 114.554 -0.171 0.000 3.016 140 T HA 0.582 4.933 4.350 0.002 0.000 0.271 140 T C 0.919 175.476 174.700 -0.237 0.000 0.968 140 T CA 0.267 62.295 62.100 -0.120 0.000 0.891 140 T CB 0.578 69.397 68.868 -0.082 0.000 1.149 140 T HN 0.438 nan 8.240 nan 0.000 0.524 141 G N 0.734 109.334 108.800 -0.334 0.000 3.382 141 G HA2 0.631 4.592 3.960 0.002 0.000 0.183 141 G HA3 0.631 4.592 3.960 0.002 0.000 0.183 141 G C -1.474 172.967 174.900 -0.766 0.000 1.246 141 G CA -0.813 44.037 45.100 -0.417 0.000 0.828 141 G HN 0.224 nan 8.290 nan 0.000 0.728 142 F N -0.158 119.655 119.950 -0.228 0.000 2.546 142 F HA 0.647 5.175 4.527 0.001 0.000 0.320 142 F C -0.684 175.018 175.800 -0.162 0.000 1.076 142 F CA -0.930 56.896 58.000 -0.290 0.000 0.928 142 F CB 1.752 40.635 39.000 -0.194 0.000 1.189 142 F HN 0.177 nan 8.300 nan 0.000 0.465 143 Y N 0.735 121.074 120.300 0.066 0.000 2.379 143 Y HA 0.421 4.972 4.550 0.001 0.000 0.337 143 Y C 0.614 176.580 175.900 0.110 0.000 1.238 143 Y CA -1.065 57.081 58.100 0.076 0.000 1.405 143 Y CB 0.482 39.044 38.460 0.169 0.000 1.310 143 Y HN 0.386 nan 8.280 nan 0.000 0.569 144 R N 0.825 121.504 120.500 0.299 0.000 2.795 144 R HA 0.479 4.820 4.340 0.002 0.000 0.320 144 R C -0.580 175.837 176.300 0.194 0.000 1.223 144 R CA -0.247 55.971 56.100 0.197 0.000 1.305 144 R CB 0.578 30.958 30.300 0.134 0.000 1.318 144 R HN 0.901 nan 8.270 nan 0.000 0.636 145 G N 0.860 109.801 108.800 0.235 0.000 2.594 145 G HA2 -0.058 3.903 3.960 0.002 0.000 0.422 145 G HA3 -0.058 3.903 3.960 0.002 0.000 0.422 145 G C -0.639 174.388 174.900 0.211 0.000 1.190 145 G CA -0.343 44.871 45.100 0.190 0.000 1.234 145 G HN 0.295 nan 8.290 nan 0.000 0.584 146 S N -0.233 115.574 115.700 0.179 0.000 2.638 146 S HA 1.053 5.524 4.470 0.002 0.000 0.274 146 S C -0.213 174.437 174.600 0.084 0.000 1.157 146 S CA -0.080 58.141 58.200 0.036 0.000 0.826 146 S CB 2.327 65.533 63.200 0.011 0.000 1.139 146 S HN 2.347 nan 8.310 nan 0.000 0.474 147 A N 0.650 123.467 122.820 -0.005 0.000 2.539 147 A HA 0.755 5.076 4.320 0.002 0.000 0.296 147 A C -1.324 176.469 177.584 0.349 0.000 1.073 147 A CA -0.649 51.499 52.037 0.184 0.000 0.700 147 A CB 1.251 20.344 19.000 0.154 0.000 1.296 147 A HN 1.051 nan 8.150 nan 0.000 0.405 148 H N 1.858 121.214 119.070 0.476 0.000 2.511 148 H HA 0.688 5.245 4.556 0.001 0.000 0.328 148 H C -1.663 173.995 175.328 0.549 0.000 1.044 148 H CA -0.664 55.737 56.048 0.588 0.000 1.212 148 H CB 0.697 30.955 29.762 0.827 0.000 1.428 148 H HN 0.537 nan 8.280 nan 0.000 0.483 149 L N 6.220 127.688 121.223 0.408 0.000 2.381 149 L HA 0.373 4.713 4.340 0.002 0.000 0.274 149 L C -1.303 175.598 176.870 0.051 0.000 0.988 149 L CA -0.914 53.928 54.840 0.003 0.000 0.824 149 L CB 1.404 43.483 42.059 0.034 0.000 1.263 149 L HN 0.635 nan 8.230 nan 0.000 0.410 150 W N 2.473 123.504 121.300 -0.448 0.000 2.936 150 W HA 0.847 5.508 4.660 0.002 0.000 0.338 150 W C -1.899 174.357 176.519 -0.438 0.000 1.121 150 W CA -0.949 56.242 57.345 -0.257 0.000 1.209 150 W CB 0.761 30.109 29.460 -0.186 0.000 1.420 150 W HN 0.050 nan 8.180 nan 0.000 0.516 151 F N 1.109 121.157 119.950 0.163 0.000 2.576 151 F HA 0.726 5.253 4.527 0.001 0.000 0.313 151 F C -0.004 175.844 175.800 0.080 0.000 1.078 151 F CA -1.111 56.920 58.000 0.051 0.000 0.921 151 F CB 2.739 41.758 39.000 0.031 0.000 1.232 151 F HN 0.274 nan 8.300 nan 0.000 0.459 152 T N 1.114 115.801 114.554 0.222 0.000 2.861 152 T HA 0.277 4.628 4.350 0.002 0.000 0.287 152 T C -0.845 173.915 174.700 0.101 0.000 1.003 152 T CA -0.743 61.438 62.100 0.134 0.000 0.977 152 T CB 1.356 70.283 68.868 0.098 0.000 0.996 152 T HN 0.643 nan 8.240 nan 0.000 0.448 153 D N 1.901 122.333 120.400 0.053 0.000 2.737 153 D HA -0.211 4.430 4.640 0.002 0.000 0.233 153 D C 1.231 177.560 176.300 0.049 0.000 1.155 153 D CA 1.856 55.877 54.000 0.034 0.000 0.667 153 D CB -1.138 39.679 40.800 0.027 0.000 1.060 153 D HN 1.284 nan 8.370 nan 0.000 0.427 154 G N -1.936 106.904 108.800 0.068 0.000 2.148 154 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 154 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 154 G C 0.285 175.290 174.900 0.175 0.000 0.981 154 G CA 0.356 45.479 45.100 0.038 0.000 0.670 154 G HN 0.569 nan 8.290 nan 0.000 0.528 155 V N 1.002 121.062 119.914 0.244 0.000 2.495 155 V HA 0.625 4.746 4.120 0.002 0.000 0.298 155 V C 0.568 176.755 176.094 0.154 0.000 1.031 155 V CA -0.978 61.444 62.300 0.203 0.000 0.871 155 V CB 1.751 33.616 31.823 0.070 0.000 0.988 155 V HN 0.423 nan 8.190 nan 0.000 0.432 156 L N 4.935 126.141 121.223 -0.028 0.000 2.513 156 L HA 0.156 4.497 4.340 0.002 0.000 0.272 156 L C 1.227 177.824 176.870 -0.455 0.000 1.187 156 L CA 1.002 55.493 54.840 -0.583 0.000 0.895 156 L CB 0.634 42.326 42.059 -0.612 0.000 1.147 156 L HN 0.679 nan 8.230 nan 0.000 0.483 157 Q N 4.041 123.488 119.800 -0.589 0.000 2.392 157 Q HA 0.410 4.751 4.340 0.002 0.000 0.219 157 Q C 0.507 176.098 176.000 -0.682 0.000 0.895 157 Q CA 0.695 56.236 55.803 -0.436 0.000 0.929 157 Q CB 1.048 29.699 28.738 -0.146 0.000 1.077 157 Q HN 0.829 nan 8.270 nan 0.000 0.532 158 G N 0.883 108.852 108.800 -1.385 0.000 2.601 158 G HA2 0.525 4.485 3.960 0.002 0.000 0.291 158 G HA3 0.525 4.485 3.960 0.002 0.000 0.291 158 G C -1.718 172.080 174.900 -1.836 0.000 1.456 158 G CA -0.789 43.354 45.100 -1.595 0.000 0.804 158 G HN 0.024 nan 8.290 nan 0.000 0.499 159 K N -0.305 119.472 120.400 -1.039 0.000 2.527 159 K HA 0.845 5.166 4.320 0.002 0.000 0.260 159 K C -1.115 175.510 176.600 0.042 0.000 0.937 159 K CA -1.160 54.844 56.287 -0.472 0.000 0.826 159 K CB 2.612 34.870 32.500 -0.403 0.000 1.359 159 K HN 0.582 nan 8.250 nan 0.000 0.434 160 R N 1.072 121.748 120.500 0.294 0.000 2.668 160 R HA 0.235 4.576 4.340 0.002 0.000 0.272 160 R C -1.490 174.620 176.300 -0.317 0.000 1.019 160 R CA -1.021 55.096 56.100 0.028 0.000 0.894 160 R CB 2.523 32.785 30.300 -0.064 0.000 1.228 160 R HN 0.896 nan 8.270 nan 0.000 0.460 161 Q N 0.669 119.929 119.800 -0.901 0.000 2.451 161 Q HA 0.551 4.892 4.340 0.002 0.000 0.281 161 Q C -1.485 173.987 176.000 -0.879 0.000 1.099 161 Q CA -0.756 54.493 55.803 -0.924 0.000 0.806 161 Q CB 2.259 30.095 28.738 -1.502 0.000 1.419 161 Q HN 0.507 nan 8.270 nan 0.000 0.427 162 W N 1.597 122.812 121.300 -0.143 0.000 2.900 162 W HA 0.310 4.971 4.660 0.001 0.000 0.336 162 W C -0.675 175.820 176.519 -0.039 0.000 1.064 162 W CA -0.430 56.886 57.345 -0.048 0.000 1.237 162 W CB 1.773 31.254 29.460 0.034 0.000 1.391 162 W HN 0.953 nan 8.180 nan 0.000 0.468 163 D N 0.872 121.352 120.400 0.134 0.000 3.028 163 D HA -0.193 4.448 4.640 0.002 0.000 0.207 163 D C 0.128 176.461 176.300 0.055 0.000 1.100 163 D CA 0.943 55.006 54.000 0.104 0.000 0.995 163 D CB -1.290 39.602 40.800 0.154 0.000 1.108 163 D HN 0.282 nan 8.370 nan 0.000 0.421 164 L N 0.909 122.130 121.223 -0.003 0.000 2.461 164 L HA 0.187 4.528 4.340 0.002 0.000 0.272 164 L C 1.906 178.781 176.870 0.008 0.000 1.197 164 L CA 0.015 54.850 54.840 -0.008 0.000 0.836 164 L CB 0.749 42.762 42.059 -0.077 0.000 1.105 164 L HN 0.150 nan 8.230 nan 0.000 0.477 165 V N 0.000 119.931 119.914 0.028 0.000 2.409 165 V HA 0.000 4.121 4.120 0.002 0.000 0.244 165 V CA 0.000 62.319 62.300 0.032 0.000 1.235 165 V CB 0.000 31.842 31.823 0.032 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556