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 3dbi_1_C DATA FIRST_RESID 60 DATA SEQUENCE STQTLGLVVT NTLYHGIYFS ELLFHAARXA EEKGRQLLLA DGKHSAEEER DATA SEQUENCE QAIQYLLDLR CDAIXIYPRF LSVDEIDDII DAHSQPIXVL NRRLRKNSSH DATA SEQUENCE SVWCDHKQTS FNAVAELINA GHQEIAFLTG SXDSPTSIER LAGYKDALAQ DATA SEQUENCE HGIALNEKLI ANGKWTPASG AEGVEXLLER GAKFSALVAS NDDXAIGAXK DATA SEQUENCE ALHERGVAVP EQVSVIGFDD IAIAPYTVPA LSSVKIPVTE XIQEIIGRLI DATA SEQUENCE FXLDGGDFSP PKTFSGKLIR RDSLIAP 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.593 174.600 -0.012 0.000 1.055 60 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 60 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 61 T N -0.923 113.622 114.554 -0.015 0.000 3.054 61 T HA 0.197 4.547 4.350 -0.000 0.000 0.255 61 T C -0.000 174.690 174.700 -0.017 0.000 1.035 61 T CA -0.156 61.934 62.100 -0.017 0.000 0.941 61 T CB -0.078 68.776 68.868 -0.023 0.000 1.026 61 T HN 0.574 nan 8.240 nan 0.000 0.533 62 Q N 1.138 120.929 119.800 -0.016 0.000 2.459 62 Q HA -0.115 4.225 4.340 -0.000 0.000 0.322 62 Q C -0.894 175.095 176.000 -0.017 0.000 1.427 62 Q CA 0.891 56.684 55.803 -0.016 0.000 0.861 62 Q CB -2.615 26.115 28.738 -0.015 0.000 1.137 62 Q HN 0.671 nan 8.270 nan 0.000 0.394 63 T N 0.423 114.966 114.554 -0.018 0.000 2.971 63 T HA 0.713 5.063 4.350 -0.000 0.000 0.304 63 T C -0.287 174.403 174.700 -0.017 0.000 1.038 63 T CA -0.613 61.475 62.100 -0.020 0.000 1.007 63 T CB 1.919 70.770 68.868 -0.027 0.000 1.055 63 T HN 0.272 nan 8.240 nan 0.000 0.451 64 L N 2.121 123.336 121.223 -0.012 0.000 2.346 64 L HA 0.830 5.170 4.340 -0.000 0.000 0.276 64 L C 0.337 177.208 176.870 0.002 0.000 1.006 64 L CA -0.332 54.505 54.840 -0.006 0.000 0.817 64 L CB 1.468 43.523 42.059 -0.007 0.000 1.272 64 L HN 0.833 nan 8.230 nan 0.000 0.421 65 G N 3.499 112.305 108.800 0.011 0.000 2.416 65 G HA2 0.609 4.569 3.960 -0.000 0.000 0.329 65 G HA3 0.609 4.569 3.960 -0.000 0.000 0.329 65 G C -1.966 172.964 174.900 0.049 0.000 1.173 65 G CA -0.377 44.739 45.100 0.027 0.000 0.929 65 G HN 0.438 nan 8.290 nan 0.000 0.475 66 L N 2.529 123.796 121.223 0.075 0.000 2.439 66 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 66 L C -0.683 176.277 176.870 0.150 0.000 0.972 66 L CA -0.687 54.216 54.840 0.105 0.000 0.836 66 L CB 2.248 44.357 42.059 0.082 0.000 1.255 66 L HN 0.325 nan 8.230 nan 0.000 0.404 67 V N 5.748 125.761 119.914 0.166 0.000 2.432 67 V HA 0.304 4.424 4.120 -0.000 0.000 0.271 67 V C 0.046 176.267 176.094 0.211 0.000 1.046 67 V CA -0.576 61.814 62.300 0.150 0.000 0.945 67 V CB 1.379 33.266 31.823 0.106 0.000 0.992 67 V HN 0.531 nan 8.190 nan 0.000 0.471 68 V N 5.813 125.804 119.914 0.128 0.000 2.455 68 V HA 0.340 4.460 4.120 -0.000 0.000 0.273 68 V C 0.714 176.667 176.094 -0.235 0.000 1.045 68 V CA -0.099 62.182 62.300 -0.033 0.000 0.976 68 V CB 0.919 32.730 31.823 -0.021 0.000 0.993 68 V HN 1.065 nan 8.190 nan 0.000 0.475 69 T N 1.034 115.310 114.554 -0.462 0.000 2.949 69 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 69 T C 0.351 174.772 174.700 -0.465 0.000 1.034 69 T CA -0.869 61.006 62.100 -0.375 0.000 1.018 69 T CB 1.155 69.844 68.868 -0.298 0.000 1.135 69 T HN 0.341 nan 8.240 nan 0.000 0.532 70 N N 1.232 119.734 118.700 -0.331 0.000 3.105 70 N HA 0.116 4.856 4.740 -0.000 0.000 0.309 70 N C 0.818 176.146 175.510 -0.303 0.000 1.291 70 N CA 0.177 53.071 53.050 -0.260 0.000 1.153 70 N CB -0.714 37.714 38.487 -0.100 0.000 1.447 70 N HN 0.819 nan 8.380 nan 0.000 0.555 71 T N -3.362 110.967 114.554 -0.375 0.000 3.087 71 T HA 0.229 4.579 4.350 -0.000 0.000 0.283 71 T C 0.301 174.927 174.700 -0.123 0.000 0.956 71 T CA -0.442 61.491 62.100 -0.277 0.000 0.894 71 T CB -0.005 68.590 68.868 -0.455 0.000 1.160 71 T HN -0.098 nan 8.240 nan 0.000 0.532 72 L N 2.802 123.840 121.223 -0.308 0.000 2.540 72 L HA 0.239 4.579 4.340 -0.000 0.000 0.276 72 L C 0.676 177.325 176.870 -0.369 0.000 1.212 72 L CA 0.921 55.510 54.840 -0.418 0.000 0.893 72 L CB -0.969 40.675 42.059 -0.691 0.000 1.138 72 L HN 0.451 nan 8.230 nan 0.000 0.491 73 Y N -0.440 119.925 120.300 0.109 0.000 4.894 73 Y HA -0.334 4.216 4.550 -0.000 0.000 0.270 73 Y C 0.827 176.777 175.900 0.083 0.000 0.930 73 Y CA 0.843 58.991 58.100 0.080 0.000 1.814 73 Y CB -1.805 36.690 38.460 0.059 0.000 1.235 73 Y HN 0.707 nan 8.280 nan 0.000 0.480 74 H N 1.803 120.922 119.070 0.082 0.000 2.982 74 H HA 0.476 5.032 4.556 -0.000 0.000 0.261 74 H C 0.804 176.186 175.328 0.090 0.000 1.603 74 H CA 0.845 56.889 56.048 -0.007 0.000 1.398 74 H CB -0.263 29.433 29.762 -0.110 0.000 1.693 74 H HN 0.592 nan 8.280 nan 0.000 0.535 75 G N 2.941 111.655 108.800 -0.144 0.000 2.697 75 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.240 75 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.240 75 G C 0.853 175.750 174.900 -0.004 0.000 1.346 75 G CA 0.059 45.102 45.100 -0.095 0.000 0.887 75 G HN 0.898 nan 8.290 nan 0.000 0.569 76 I N -2.963 117.525 120.570 -0.137 0.000 3.976 76 I HA 0.405 4.575 4.170 -0.000 0.000 0.337 76 I C 1.799 177.884 176.117 -0.053 0.000 1.359 76 I CA -0.132 61.119 61.300 -0.081 0.000 1.098 76 I CB -0.122 37.804 38.000 -0.124 0.000 1.027 76 I HN 0.484 nan 8.210 nan 0.000 0.394 77 Y N 1.025 121.335 120.300 0.016 0.000 2.081 77 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 77 Y C 2.376 178.324 175.900 0.080 0.000 1.163 77 Y CA 2.744 60.822 58.100 -0.037 0.000 1.135 77 Y CB -0.811 37.506 38.460 -0.237 0.000 0.970 77 Y HN 0.320 nan 8.280 nan 0.000 0.498 78 F N 0.744 120.862 119.950 0.280 0.000 2.113 78 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 78 F C 2.556 178.426 175.800 0.117 0.000 1.103 78 F CA 1.511 59.636 58.000 0.209 0.000 1.248 78 F CB -0.614 38.493 39.000 0.179 0.000 0.999 78 F HN 0.041 nan 8.300 nan 0.000 0.475 79 S N -0.220 115.538 115.700 0.096 0.000 2.382 79 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 79 S C 1.813 176.404 174.600 -0.016 0.000 1.027 79 S CA 1.182 59.376 58.200 -0.010 0.000 0.991 79 S CB -0.617 62.619 63.200 0.060 0.000 0.823 79 S HN 0.423 nan 8.310 nan 0.000 0.469 80 E N 1.292 121.503 120.200 0.019 0.000 2.072 80 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 80 E C 2.076 178.784 176.600 0.180 0.000 0.985 80 E CA 0.707 57.178 56.400 0.119 0.000 0.801 80 E CB -0.587 29.131 29.700 0.030 0.000 0.750 80 E HN 0.451 nan 8.360 nan 0.000 0.452 81 L N 1.062 122.285 121.223 -0.001 0.000 2.042 81 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 81 L C 2.365 179.180 176.870 -0.092 0.000 1.076 81 L CA 1.385 56.195 54.840 -0.050 0.000 0.749 81 L CB -0.719 41.289 42.059 -0.086 0.000 0.893 81 L HN 0.112 nan 8.230 nan 0.000 0.432 82 L N -1.729 119.335 121.223 -0.266 0.000 1.994 82 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 82 L C 2.389 179.227 176.870 -0.053 0.000 1.071 82 L CA 1.799 56.487 54.840 -0.254 0.000 0.745 82 L CB -0.572 41.244 42.059 -0.405 0.000 0.892 82 L HN 0.351 nan 8.230 nan 0.000 0.431 83 F N 0.190 120.071 119.950 -0.115 0.000 2.043 83 F HA -0.340 4.187 4.527 -0.000 0.000 0.297 83 F C 2.368 178.086 175.800 -0.138 0.000 1.121 83 F CA 2.410 60.338 58.000 -0.121 0.000 1.199 83 F CB -0.483 38.433 39.000 -0.140 0.000 0.968 83 F HN 0.219 nan 8.300 nan 0.000 0.478 84 H N -0.484 118.599 119.070 0.022 0.000 2.389 84 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 84 H C 2.275 177.528 175.328 -0.125 0.000 1.081 84 H CA 1.328 57.334 56.048 -0.070 0.000 1.345 84 H CB -0.665 29.113 29.762 0.028 0.000 1.393 84 H HN 0.360 nan 8.280 nan 0.000 0.520 85 A N 0.720 123.548 122.820 0.012 0.000 1.930 85 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 85 A C 2.486 180.019 177.584 -0.084 0.000 1.175 85 A CA 1.392 53.409 52.037 -0.034 0.000 0.627 85 A CB -0.900 18.079 19.000 -0.035 0.000 0.815 85 A HN 0.466 nan 8.150 nan 0.000 0.443 86 A N -0.281 122.455 122.820 -0.140 0.000 1.898 86 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 86 A C 1.694 179.155 177.584 -0.205 0.000 1.181 86 A CA 1.184 53.123 52.037 -0.164 0.000 0.620 86 A CB -0.346 18.541 19.000 -0.189 0.000 0.819 86 A HN 0.555 nan 8.150 nan 0.000 0.442 90 E N 0.954 121.114 120.200 -0.067 0.000 2.072 90 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 90 E C 1.565 178.134 176.600 -0.051 0.000 0.982 90 E CA 1.475 57.839 56.400 -0.061 0.000 0.803 90 E CB -0.035 29.617 29.700 -0.080 0.000 0.755 90 E HN 0.737 nan 8.360 nan 0.000 0.453 91 E N 0.013 120.180 120.200 -0.055 0.000 2.110 91 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 91 E C 1.688 178.270 176.600 -0.029 0.000 0.988 91 E CA 0.783 57.158 56.400 -0.041 0.000 0.804 91 E CB 0.168 29.843 29.700 -0.042 0.000 0.745 91 E HN -0.031 nan 8.360 nan 0.000 0.458 92 K N -0.554 119.829 120.400 -0.028 0.000 2.374 92 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 92 K C 0.755 177.343 176.600 -0.020 0.000 1.023 92 K CA 0.609 56.883 56.287 -0.020 0.000 1.103 92 K CB 1.060 33.549 32.500 -0.018 0.000 0.848 92 K HN 0.240 nan 8.250 nan 0.000 0.528 93 G N 3.418 112.203 108.800 -0.024 0.000 2.221 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 93 G C -0.093 174.795 174.900 -0.020 0.000 1.041 93 G CA 0.498 45.585 45.100 -0.022 0.000 0.807 93 G HN 0.415 nan 8.290 nan 0.000 0.502 94 R N -0.793 119.693 120.500 -0.022 0.000 2.787 94 R HA 0.639 4.979 4.340 -0.000 0.000 0.271 94 R C -0.253 176.035 176.300 -0.021 0.000 0.993 94 R CA -0.984 55.104 56.100 -0.020 0.000 0.993 94 R CB 1.189 31.478 30.300 -0.019 0.000 1.155 94 R HN 0.283 nan 8.270 nan 0.000 0.486 95 Q N 1.056 120.846 119.800 -0.017 0.000 2.288 95 Q HA 0.221 4.561 4.340 -0.000 0.000 0.254 95 Q C -0.783 175.209 176.000 -0.013 0.000 0.932 95 Q CA -0.577 55.217 55.803 -0.015 0.000 0.902 95 Q CB 1.228 29.959 28.738 -0.012 0.000 1.203 95 Q HN 0.316 nan 8.270 nan 0.000 0.415 96 L N 3.994 125.210 121.223 -0.011 0.000 2.262 96 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 96 L C -1.409 175.469 176.870 0.012 0.000 1.035 96 L CA -0.218 54.620 54.840 -0.004 0.000 0.820 96 L CB 0.693 42.743 42.059 -0.015 0.000 1.204 96 L HN 0.475 nan 8.230 nan 0.000 0.424 97 L N 6.061 127.297 121.223 0.022 0.000 2.309 97 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 97 L C -0.323 176.593 176.870 0.076 0.000 1.036 97 L CA -0.385 54.483 54.840 0.047 0.000 0.806 97 L CB 1.697 43.775 42.059 0.031 0.000 1.220 97 L HN 0.586 nan 8.230 nan 0.000 0.429 98 L N 2.631 123.915 121.223 0.102 0.000 2.325 98 L HA 0.716 5.056 4.340 -0.000 0.000 0.278 98 L C 0.005 176.968 176.870 0.155 0.000 1.023 98 L CA -0.596 54.316 54.840 0.121 0.000 0.811 98 L CB 1.891 44.015 42.059 0.108 0.000 1.249 98 L HN 0.668 nan 8.230 nan 0.000 0.431 99 A N 1.291 124.198 122.820 0.145 0.000 2.386 99 A HA 0.476 4.796 4.320 -0.000 0.000 0.311 99 A C -1.237 176.365 177.584 0.031 0.000 1.068 99 A CA -0.563 51.541 52.037 0.111 0.000 0.743 99 A CB 1.587 20.715 19.000 0.213 0.000 1.258 99 A HN 0.652 nan 8.150 nan 0.000 0.429 100 D N 1.818 122.192 120.400 -0.043 0.000 2.325 100 D HA 0.424 5.064 4.640 -0.000 0.000 0.251 100 D C 1.261 177.510 176.300 -0.084 0.000 1.196 100 D CA 0.811 54.768 54.000 -0.072 0.000 0.866 100 D CB 1.249 41.995 40.800 -0.090 0.000 1.101 100 D HN 0.501 nan 8.370 nan 0.000 0.476 101 G N 3.422 112.167 108.800 -0.092 0.000 2.712 101 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 101 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 101 G C 0.781 175.601 174.900 -0.132 0.000 1.142 101 G CA 0.317 45.367 45.100 -0.083 0.000 0.789 101 G HN 0.664 nan 8.290 nan 0.000 0.535 102 K N -1.320 118.949 120.400 -0.219 0.000 1.791 102 K HA -0.311 4.009 4.320 -0.000 0.000 0.140 102 K C 0.256 176.552 176.600 -0.508 0.000 1.312 102 K CA 1.949 58.025 56.287 -0.353 0.000 0.382 102 K CB -0.782 31.631 32.500 -0.144 0.000 0.635 102 K HN 0.455 nan 8.250 nan 0.000 0.838 103 H N 0.066 119.066 119.070 -0.118 0.000 2.750 103 H HA 0.332 4.888 4.556 -0.000 0.000 0.252 103 H C -0.858 173.930 175.328 -0.899 0.000 1.176 103 H CA 0.289 56.203 56.048 -0.222 0.000 0.987 103 H CB 0.851 30.540 29.762 -0.121 0.000 1.810 103 H HN 0.473 nan 8.280 nan 0.000 0.630 104 S N -1.343 113.900 115.700 -0.762 0.000 2.625 104 S HA 0.632 5.102 4.470 -0.000 0.000 0.271 104 S C 0.993 175.363 174.600 -0.383 0.000 1.161 104 S CA -0.392 57.254 58.200 -0.924 0.000 0.820 104 S CB 1.360 64.285 63.200 -0.459 0.000 1.137 104 S HN 0.068 nan 8.310 nan 0.000 0.470 105 A N 0.560 123.270 122.820 -0.184 0.000 1.930 105 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 105 A C 1.942 179.514 177.584 -0.020 0.000 1.175 105 A CA 1.818 53.864 52.037 0.015 0.000 0.627 105 A CB -1.139 17.895 19.000 0.056 0.000 0.815 105 A HN 0.955 nan 8.150 nan 0.000 0.443 106 E N -0.165 119.999 120.200 -0.059 0.000 2.077 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 106 E C 1.885 178.459 176.600 -0.043 0.000 0.989 106 E CA 1.376 57.750 56.400 -0.043 0.000 0.800 106 E CB -0.112 29.558 29.700 -0.051 0.000 0.746 106 E HN 0.743 nan 8.360 nan 0.000 0.452 107 E N 0.222 120.377 120.200 -0.075 0.000 2.150 107 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 107 E C 2.012 178.586 176.600 -0.043 0.000 0.985 107 E CA 0.980 57.339 56.400 -0.069 0.000 0.814 107 E CB 0.049 29.689 29.700 -0.100 0.000 0.752 107 E HN 0.327 nan 8.360 nan 0.000 0.466 108 E N 0.479 120.664 120.200 -0.025 0.000 2.072 108 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 108 E C 2.157 178.769 176.600 0.019 0.000 0.985 108 E CA 0.548 56.954 56.400 0.009 0.000 0.801 108 E CB -0.021 29.707 29.700 0.047 0.000 0.750 108 E HN 0.091 nan 8.360 nan 0.000 0.452 109 R N 1.039 121.549 120.500 0.016 0.000 2.081 109 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 109 R C 2.182 178.496 176.300 0.024 0.000 1.131 109 R CA 1.507 57.620 56.100 0.022 0.000 0.960 109 R CB 0.020 30.332 30.300 0.020 0.000 0.856 109 R HN 0.175 nan 8.270 nan 0.000 0.436 110 Q N -0.406 119.404 119.800 0.016 0.000 2.084 110 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 110 Q C 2.084 178.117 176.000 0.055 0.000 0.978 110 Q CA 1.814 57.632 55.803 0.025 0.000 0.844 110 Q CB -0.090 28.646 28.738 -0.002 0.000 0.898 110 Q HN 0.448 nan 8.270 nan 0.000 0.426 111 A N 0.604 123.447 122.820 0.039 0.000 1.930 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 111 A C 1.995 179.652 177.584 0.122 0.000 1.175 111 A CA 1.037 53.120 52.037 0.077 0.000 0.627 111 A CB -0.563 18.457 19.000 0.033 0.000 0.815 111 A HN 0.314 nan 8.150 nan 0.000 0.443 112 I N -0.940 119.670 120.570 0.067 0.000 2.179 112 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 112 I C 2.776 178.897 176.117 0.007 0.000 1.088 112 I CA 1.795 63.115 61.300 0.034 0.000 1.357 112 I CB -0.333 37.673 38.000 0.010 0.000 1.051 112 I HN 0.348 nan 8.210 nan 0.000 0.409 113 Q N 0.495 120.308 119.800 0.022 0.000 2.096 113 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 113 Q C 2.088 178.118 176.000 0.049 0.000 0.982 113 Q CA 1.954 57.765 55.803 0.013 0.000 0.850 113 Q CB -0.657 28.107 28.738 0.043 0.000 0.901 113 Q HN 0.592 nan 8.270 nan 0.000 0.422 114 Y N -0.082 120.205 120.300 -0.021 0.000 2.165 114 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 114 Y C 1.552 177.444 175.900 -0.014 0.000 1.155 114 Y CA 1.757 59.849 58.100 -0.012 0.000 1.164 114 Y CB -0.197 38.259 38.460 -0.008 0.000 0.978 114 Y HN 0.153 nan 8.280 nan 0.000 0.513 115 L N -0.549 120.607 121.223 -0.112 0.000 2.156 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 115 L C 2.408 179.179 176.870 -0.164 0.000 1.095 115 L CA 0.871 55.594 54.840 -0.194 0.000 0.770 115 L CB -0.519 41.518 42.059 -0.037 0.000 0.914 115 L HN 0.281 nan 8.230 nan 0.000 0.439 116 L N -0.482 120.663 121.223 -0.130 0.000 2.093 116 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 116 L C 2.142 178.957 176.870 -0.092 0.000 1.085 116 L CA 0.990 55.751 54.840 -0.132 0.000 0.755 116 L CB -0.512 41.404 42.059 -0.238 0.000 0.904 116 L HN 0.251 nan 8.230 nan 0.000 0.435 117 D N 0.051 120.393 120.400 -0.097 0.000 2.144 117 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 117 D C 2.240 178.471 176.300 -0.114 0.000 0.978 117 D CA 1.095 55.051 54.000 -0.072 0.000 0.833 117 D CB -0.047 40.727 40.800 -0.043 0.000 0.961 117 D HN 0.272 nan 8.370 nan 0.000 0.470 118 L N -0.042 121.053 121.223 -0.213 0.000 2.552 118 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 118 L C 0.295 177.090 176.870 -0.124 0.000 1.146 118 L CA 0.130 54.846 54.840 -0.206 0.000 0.858 118 L CB -0.023 41.831 42.059 -0.343 0.000 0.969 118 L HN -0.011 nan 8.230 nan 0.000 0.451 119 R N -0.249 120.192 120.500 -0.098 0.000 3.261 119 R HA -0.156 4.184 4.340 -0.000 0.000 0.257 119 R C -0.288 175.980 176.300 -0.054 0.000 1.014 119 R CA 0.095 56.161 56.100 -0.057 0.000 0.681 119 R CB -2.380 27.901 30.300 -0.033 0.000 1.155 119 R HN 0.319 nan 8.270 nan 0.000 0.424 120 C N 0.588 119.848 119.300 -0.066 0.000 2.662 120 C HA 0.019 4.479 4.460 -0.000 0.000 0.420 120 C C 2.006 176.982 174.990 -0.024 0.000 1.314 120 C CA -0.657 58.334 59.018 -0.044 0.000 1.963 120 C CB 0.518 28.231 27.740 -0.044 0.000 2.686 120 C HN 0.489 nan 8.230 nan 0.000 0.609 121 D N 0.955 121.346 120.400 -0.014 0.000 2.178 121 D HA 0.067 4.707 4.640 -0.000 0.000 0.202 121 D C 0.738 177.042 176.300 0.007 0.000 0.974 121 D CA 1.519 55.517 54.000 -0.004 0.000 0.841 121 D CB 0.087 40.882 40.800 -0.007 0.000 0.953 121 D HN 0.757 nan 8.370 nan 0.000 0.478 122 A N -0.689 122.135 122.820 0.006 0.000 2.587 122 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 122 A C -0.941 176.655 177.584 0.020 0.000 1.087 122 A CA -0.619 51.430 52.037 0.020 0.000 0.692 122 A CB 1.335 20.347 19.000 0.020 0.000 1.291 122 A HN -0.006 nan 8.150 nan 0.000 0.407 126 Y N 10.018 130.394 120.300 0.126 0.000 2.717 126 Y HA 0.624 5.174 4.550 0.000 0.000 0.329 126 Y C -2.571 173.340 175.900 0.019 0.000 1.017 126 Y CA -3.360 54.783 58.100 0.073 0.000 1.275 126 Y CB 0.460 38.989 38.460 0.114 0.000 1.109 126 Y HN 0.233 nan 8.280 nan 0.000 0.511 127 P HA 0.165 nan 4.420 nan 0.000 0.276 127 P C 0.030 177.188 177.300 -0.237 0.000 1.243 127 P CA -0.040 63.021 63.100 -0.065 0.000 0.768 127 P CB 1.838 33.556 31.700 0.029 0.000 0.856 128 R N 3.122 123.430 120.500 -0.320 0.000 2.128 128 R HA 0.160 4.500 4.340 -0.000 0.000 0.211 128 R C 0.994 176.977 176.300 -0.528 0.000 1.067 128 R CA 1.541 57.328 56.100 -0.523 0.000 1.010 128 R CB -0.673 29.223 30.300 -0.675 0.000 0.922 128 R HN 0.319 nan 8.270 nan 0.000 0.457 129 F N -0.685 119.203 119.950 -0.103 0.000 2.514 129 F HA 0.328 4.855 4.527 -0.000 0.000 0.281 129 F C 0.328 176.105 175.800 -0.038 0.000 1.060 129 F CA -0.525 57.440 58.000 -0.059 0.000 1.397 129 F CB -0.156 38.814 39.000 -0.049 0.000 1.129 129 F HN -0.106 nan 8.300 nan 0.000 0.620 130 L N 1.383 122.696 121.223 0.150 0.000 2.477 130 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 130 L C 0.534 177.438 176.870 0.056 0.000 1.157 130 L CA -0.012 54.882 54.840 0.090 0.000 0.889 130 L CB -0.061 42.040 42.059 0.070 0.000 1.158 130 L HN -0.082 nan 8.230 nan 0.000 0.473 131 S N 3.171 118.900 115.700 0.049 0.000 2.584 131 S HA 0.086 4.556 4.470 -0.000 0.000 0.270 131 S C 1.364 175.979 174.600 0.026 0.000 1.346 131 S CA -0.538 57.681 58.200 0.032 0.000 1.018 131 S CB 1.423 64.639 63.200 0.027 0.000 0.899 131 S HN 0.579 nan 8.310 nan 0.000 0.542 132 V N 1.957 121.880 119.914 0.015 0.000 2.407 132 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 132 V C 1.764 177.862 176.094 0.006 0.000 1.055 132 V CA 1.873 64.179 62.300 0.009 0.000 1.049 132 V CB -0.479 31.336 31.823 -0.012 0.000 0.662 132 V HN 0.748 nan 8.190 nan 0.000 0.455 133 D N -0.475 119.926 120.400 0.003 0.000 2.144 133 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 133 D C 2.202 178.507 176.300 0.009 0.000 0.978 133 D CA 1.112 55.113 54.000 0.001 0.000 0.833 133 D CB -0.119 40.681 40.800 -0.000 0.000 0.961 133 D HN 0.558 nan 8.370 nan 0.000 0.470 134 E N 0.185 120.395 120.200 0.016 0.000 2.110 134 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 134 E C 2.290 178.906 176.600 0.027 0.000 0.988 134 E CA 0.449 56.863 56.400 0.022 0.000 0.804 134 E CB 0.018 29.735 29.700 0.027 0.000 0.745 134 E HN 0.330 nan 8.360 nan 0.000 0.458 135 I N 1.310 121.896 120.570 0.027 0.000 2.315 135 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 135 I C 2.038 178.165 176.117 0.016 0.000 1.117 135 I CA 0.795 62.113 61.300 0.031 0.000 1.404 135 I CB -0.176 37.849 38.000 0.042 0.000 1.071 135 I HN 0.003 nan 8.210 nan 0.000 0.419 136 D N 1.101 121.504 120.400 0.004 0.000 2.133 136 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 136 D C 1.711 178.004 176.300 -0.011 0.000 0.997 136 D CA 1.431 55.421 54.000 -0.016 0.000 0.840 136 D CB -0.213 40.579 40.800 -0.014 0.000 0.947 136 D HN 0.307 nan 8.370 nan 0.000 0.452 137 D N 0.227 120.631 120.400 0.007 0.000 2.117 137 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 137 D C 2.313 178.638 176.300 0.042 0.000 0.987 137 D CA 0.451 54.461 54.000 0.016 0.000 0.829 137 D CB -0.262 40.550 40.800 0.020 0.000 0.961 137 D HN 0.332 nan 8.370 nan 0.000 0.460 138 I N 0.632 121.242 120.570 0.066 0.000 2.252 138 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 138 I C 2.396 178.617 176.117 0.173 0.000 1.102 138 I CA 0.648 62.033 61.300 0.141 0.000 1.385 138 I CB -0.180 37.875 38.000 0.091 0.000 1.064 138 I HN -0.056 nan 8.210 nan 0.000 0.414 139 I N 0.799 121.401 120.570 0.053 0.000 2.208 139 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 139 I C 2.058 178.171 176.117 -0.006 0.000 1.097 139 I CA 1.379 62.669 61.300 -0.016 0.000 1.363 139 I CB -0.510 37.369 38.000 -0.203 0.000 1.051 139 I HN 0.251 nan 8.210 nan 0.000 0.413 140 D N 1.113 121.505 120.400 -0.013 0.000 2.144 140 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 140 D C 2.168 178.452 176.300 -0.027 0.000 0.984 140 D CA 1.528 55.517 54.000 -0.019 0.000 0.834 140 D CB -0.110 40.678 40.800 -0.019 0.000 0.955 140 D HN 0.354 nan 8.370 nan 0.000 0.465 141 A N -0.152 122.647 122.820 -0.036 0.000 2.209 141 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 141 A C 0.028 177.348 177.584 -0.439 0.000 1.158 141 A CA 0.722 52.633 52.037 -0.210 0.000 0.742 141 A CB -0.308 18.548 19.000 -0.240 0.000 0.790 141 A HN 0.256 nan 8.150 nan 0.000 0.472 142 H N -2.275 116.798 119.070 0.005 0.000 2.806 142 H HA 0.345 4.901 4.556 -0.000 0.000 0.367 142 H C 0.957 176.300 175.328 0.026 0.000 1.136 142 H CA 0.030 56.087 56.048 0.014 0.000 1.178 142 H CB 1.825 31.598 29.762 0.018 0.000 1.718 142 H HN 0.143 nan 8.280 nan 0.000 0.540 143 S N 1.501 117.283 115.700 0.137 0.000 2.489 143 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 143 S C 0.461 175.129 174.600 0.112 0.000 0.995 143 S CA 0.050 58.310 58.200 0.100 0.000 0.934 143 S CB -0.082 63.155 63.200 0.062 0.000 0.771 143 S HN 0.563 nan 8.310 nan 0.000 0.522 144 Q N 3.053 122.928 119.800 0.125 0.000 2.293 144 Q HA 0.403 4.743 4.340 -0.000 0.000 0.263 144 Q C -2.687 173.391 176.000 0.130 0.000 1.002 144 Q CA -1.851 54.008 55.803 0.094 0.000 0.910 144 Q CB 0.307 29.077 28.738 0.053 0.000 1.185 144 Q HN 0.240 nan 8.270 nan 0.000 0.401 145 P HA -0.030 nan 4.420 nan 0.000 0.263 145 P C -0.779 176.632 177.300 0.184 0.000 1.195 145 P CA 0.501 63.731 63.100 0.217 0.000 0.762 145 P CB 0.511 32.259 31.700 0.080 0.000 0.799 149 L N 4.450 125.744 121.223 0.119 0.000 2.309 149 L HA 0.758 5.098 4.340 -0.000 0.000 0.282 149 L C 0.756 177.581 176.870 -0.075 0.000 1.036 149 L CA 0.667 55.520 54.840 0.022 0.000 0.806 149 L CB 1.095 43.140 42.059 -0.023 0.000 1.220 149 L HN 0.843 nan 8.230 nan 0.000 0.429 150 N N 2.095 120.739 118.700 -0.094 0.000 2.741 150 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 150 N C -1.145 174.393 175.510 0.046 0.000 1.115 150 N CA 0.966 53.923 53.050 -0.155 0.000 0.724 150 N CB -0.482 37.500 38.487 -0.841 0.000 1.090 150 N HN 0.647 nan 8.380 nan 0.000 0.558 151 R N 0.061 120.644 120.500 0.138 0.000 2.774 151 R HA 0.448 4.788 4.340 -0.000 0.000 0.272 151 R C -0.519 175.826 176.300 0.075 0.000 1.000 151 R CA -0.719 55.444 56.100 0.106 0.000 0.906 151 R CB 1.400 31.757 30.300 0.094 0.000 1.227 151 R HN 0.185 nan 8.270 nan 0.000 0.468 152 R N 2.082 122.497 120.500 -0.141 0.000 2.393 152 R HA 0.416 4.756 4.340 -0.000 0.000 0.315 152 R C -0.682 175.451 176.300 -0.279 0.000 0.952 152 R CA -0.586 55.240 56.100 -0.456 0.000 0.842 152 R CB 0.880 30.553 30.300 -1.044 0.000 1.163 152 R HN 0.498 nan 8.270 nan 0.000 0.450 153 L N 4.848 125.971 121.223 -0.165 0.000 2.326 153 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 153 L C 1.763 178.572 176.870 -0.103 0.000 1.092 153 L CA -0.218 54.579 54.840 -0.071 0.000 0.810 153 L CB 1.330 43.410 42.059 0.034 0.000 1.153 153 L HN 0.617 nan 8.230 nan 0.000 0.439 154 R N 1.660 122.115 120.500 -0.074 0.000 2.057 154 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 154 R C 1.963 178.252 176.300 -0.018 0.000 1.136 154 R CA 1.447 57.511 56.100 -0.060 0.000 0.952 154 R CB 0.064 30.336 30.300 -0.047 0.000 0.848 154 R HN 0.533 nan 8.270 nan 0.000 0.430 155 K N 0.316 120.713 120.400 -0.005 0.000 2.019 155 K HA 0.011 4.331 4.320 -0.000 0.000 0.209 155 K C 0.289 176.911 176.600 0.037 0.000 1.032 155 K CA 0.845 57.139 56.287 0.011 0.000 0.947 155 K CB 0.149 32.648 32.500 -0.001 0.000 0.757 155 K HN 0.054 nan 8.250 nan 0.000 0.444 156 N N 2.160 120.875 118.700 0.026 0.000 3.245 156 N HA -0.029 4.711 4.740 -0.000 0.000 0.296 156 N C 0.448 176.063 175.510 0.175 0.000 1.254 156 N CA 0.133 53.221 53.050 0.064 0.000 1.190 156 N CB 1.021 39.435 38.487 -0.122 0.000 1.460 156 N HN 0.308 nan 8.380 nan 0.000 0.538 157 S N -0.495 115.319 115.700 0.190 0.000 2.481 157 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 157 S C 1.905 176.724 174.600 0.365 0.000 0.996 157 S CA 0.918 59.278 58.200 0.267 0.000 0.942 157 S CB -0.095 63.261 63.200 0.259 0.000 0.768 157 S HN 0.404 nan 8.310 nan 0.000 0.520 158 S N 0.593 116.479 115.700 0.311 0.000 2.489 158 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 158 S C 1.517 176.242 174.600 0.207 0.000 0.995 158 S CA 0.325 58.674 58.200 0.248 0.000 0.934 158 S CB -0.967 62.362 63.200 0.214 0.000 0.771 158 S HN 0.752 nan 8.310 nan 0.000 0.522 159 H N 1.849 121.018 119.070 0.164 0.000 2.547 159 H HA 0.178 4.734 4.556 -0.000 0.000 0.272 159 H C 0.553 175.976 175.328 0.158 0.000 0.989 159 H CA 0.784 56.918 56.048 0.142 0.000 1.214 159 H CB 0.186 30.019 29.762 0.119 0.000 1.389 159 H HN 0.591 nan 8.280 nan 0.000 0.577 160 S N 0.560 116.457 115.700 0.328 0.000 2.503 160 S HA 0.493 4.963 4.470 -0.000 0.000 0.301 160 S C -0.375 174.451 174.600 0.377 0.000 1.087 160 S CA -0.841 57.563 58.200 0.340 0.000 1.042 160 S CB 2.769 66.185 63.200 0.359 0.000 1.043 160 S HN -0.079 nan 8.310 nan 0.000 0.489 161 V N 3.492 123.567 119.914 0.269 0.000 2.409 161 V HA 0.690 4.810 4.120 -0.000 0.000 0.291 161 V C -0.606 175.627 176.094 0.232 0.000 1.020 161 V CA -0.567 61.820 62.300 0.146 0.000 0.848 161 V CB 0.475 32.314 31.823 0.027 0.000 0.990 161 V HN 1.032 nan 8.190 nan 0.000 0.430 162 W N 4.249 125.611 121.300 0.103 0.000 2.992 162 W HA 0.815 5.475 4.660 -0.000 0.000 0.342 162 W C -1.087 175.487 176.519 0.092 0.000 1.176 162 W CA -1.192 56.194 57.345 0.068 0.000 1.118 162 W CB 1.220 30.718 29.460 0.063 0.000 1.457 162 W HN 0.581 nan 8.180 nan 0.000 0.573 163 C N 2.615 122.055 119.300 0.233 0.000 2.455 163 C HA 0.365 4.825 4.460 -0.000 0.000 0.320 163 C C -0.291 174.722 174.990 0.038 0.000 1.226 163 C CA -0.528 58.489 59.018 -0.001 0.000 1.569 163 C CB 0.654 28.220 27.740 -0.290 0.000 2.200 163 C HN 0.665 nan 8.230 nan 0.000 0.491 164 D N 2.888 123.350 120.400 0.104 0.000 2.498 164 D HA 0.118 4.758 4.640 -0.000 0.000 0.229 164 D C 1.378 177.739 176.300 0.101 0.000 1.188 164 D CA 0.320 54.419 54.000 0.165 0.000 1.028 164 D CB 0.059 40.965 40.800 0.176 0.000 1.087 164 D HN 0.681 nan 8.370 nan 0.000 0.510 165 H N 2.028 121.238 119.070 0.234 0.000 2.423 165 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 165 H C 1.792 177.251 175.328 0.217 0.000 1.075 165 H CA 1.065 57.246 56.048 0.220 0.000 1.342 165 H CB 0.379 30.246 29.762 0.175 0.000 1.395 165 H HN 0.357 nan 8.280 nan 0.000 0.530 166 K N 1.296 121.867 120.400 0.286 0.000 2.002 166 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 166 K C 2.346 179.098 176.600 0.253 0.000 1.048 166 K CA 1.717 58.141 56.287 0.229 0.000 0.930 166 K CB -0.015 32.576 32.500 0.152 0.000 0.714 166 K HN 0.007 nan 8.250 nan 0.000 0.438 167 Q N 0.195 120.115 119.800 0.200 0.000 2.119 167 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 167 Q C 1.827 178.002 176.000 0.290 0.000 0.972 167 Q CA 2.365 58.281 55.803 0.188 0.000 0.847 167 Q CB -0.589 28.208 28.738 0.098 0.000 0.903 167 Q HN 0.486 nan 8.270 nan 0.000 0.433 168 T N -0.613 114.111 114.554 0.283 0.000 2.684 168 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 168 T C 1.853 176.801 174.700 0.414 0.000 1.036 168 T CA 1.471 63.763 62.100 0.320 0.000 1.148 168 T CB -0.612 68.459 68.868 0.339 0.000 0.863 168 T HN 0.363 nan 8.240 nan 0.000 0.436 169 S N 0.307 116.311 115.700 0.507 0.000 2.356 169 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 169 S C 1.757 176.607 174.600 0.417 0.000 1.032 169 S CA 1.113 59.661 58.200 0.580 0.000 1.005 169 S CB -0.641 62.869 63.200 0.516 0.000 0.867 169 S HN 0.466 nan 8.310 nan 0.000 0.449 170 F N 3.187 123.269 119.950 0.221 0.000 2.043 170 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 170 F C 2.092 177.966 175.800 0.124 0.000 1.118 170 F CA 2.325 60.414 58.000 0.148 0.000 1.202 170 F CB -0.678 38.396 39.000 0.123 0.000 0.965 170 F HN 0.268 nan 8.300 nan 0.000 0.482 171 N N 0.729 119.647 118.700 0.363 0.000 2.104 171 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 171 N C 1.940 177.483 175.510 0.055 0.000 1.024 171 N CA 1.578 54.752 53.050 0.206 0.000 0.853 171 N CB -0.956 37.669 38.487 0.229 0.000 1.008 171 N HN 0.473 nan 8.380 nan 0.000 0.424 172 A N 0.586 123.451 122.820 0.074 0.000 1.898 172 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 172 A C 2.475 180.052 177.584 -0.012 0.000 1.181 172 A CA 1.152 53.192 52.037 0.005 0.000 0.620 172 A CB -0.636 18.333 19.000 -0.051 0.000 0.819 172 A HN 0.110 nan 8.150 nan 0.000 0.442 173 V N -0.111 119.809 119.914 0.010 0.000 2.427 173 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 173 V C 3.005 178.969 176.094 -0.217 0.000 1.051 173 V CA 1.706 63.983 62.300 -0.038 0.000 1.048 173 V CB -1.197 30.646 31.823 0.033 0.000 0.666 173 V HN 0.591 nan 8.190 nan 0.000 0.456 174 A N -0.329 122.282 122.820 -0.349 0.000 1.933 174 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 174 A C 2.187 179.644 177.584 -0.211 0.000 1.175 174 A CA 1.797 53.565 52.037 -0.449 0.000 0.628 174 A CB -0.427 18.334 19.000 -0.398 0.000 0.814 174 A HN 0.614 nan 8.150 nan 0.000 0.444 175 E N -0.460 119.680 120.200 -0.100 0.000 2.150 175 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 175 E C 1.855 178.449 176.600 -0.010 0.000 0.985 175 E CA 0.911 57.290 56.400 -0.034 0.000 0.814 175 E CB -0.223 29.469 29.700 -0.015 0.000 0.752 175 E HN 0.637 nan 8.360 nan 0.000 0.466 176 L N 0.469 121.680 121.223 -0.021 0.000 2.056 176 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 176 L C 2.315 179.250 176.870 0.108 0.000 1.078 176 L CA 0.927 55.800 54.840 0.055 0.000 0.749 176 L CB -0.207 41.840 42.059 -0.020 0.000 0.901 176 L HN 0.124 nan 8.230 nan 0.000 0.433 177 I N -0.228 120.318 120.570 -0.039 0.000 2.252 177 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 177 I C 1.969 178.076 176.117 -0.016 0.000 1.102 177 I CA 0.993 62.253 61.300 -0.067 0.000 1.385 177 I CB -0.424 37.398 38.000 -0.296 0.000 1.064 177 I HN 0.307 nan 8.210 nan 0.000 0.414 178 N N 1.152 119.839 118.700 -0.022 0.000 2.364 178 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 178 N C 1.572 177.096 175.510 0.023 0.000 1.022 178 N CA 1.298 54.362 53.050 0.024 0.000 0.883 178 N CB -0.224 38.283 38.487 0.034 0.000 0.965 178 N HN 0.355 nan 8.380 nan 0.000 0.438 179 A N -0.570 122.272 122.820 0.035 0.000 2.251 179 A HA 0.463 4.783 4.320 -0.000 0.000 0.209 179 A C 1.436 178.987 177.584 -0.056 0.000 1.187 179 A CA 0.725 52.778 52.037 0.025 0.000 0.823 179 A CB -0.080 18.974 19.000 0.089 0.000 0.846 179 A HN 0.287 nan 8.150 nan 0.000 0.486 180 G N -1.340 107.427 108.800 -0.055 0.000 2.168 180 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.197 180 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.197 180 G C -0.083 174.713 174.900 -0.174 0.000 0.997 180 G CA -0.044 44.985 45.100 -0.119 0.000 0.658 180 G HN 0.617 nan 8.290 nan 0.000 0.513 181 H N 0.797 119.872 119.070 0.007 0.000 2.690 181 H HA 0.365 4.921 4.556 -0.000 0.000 0.314 181 H C 0.856 176.195 175.328 0.018 0.000 1.069 181 H CA 0.213 56.274 56.048 0.023 0.000 1.436 181 H CB 1.446 31.229 29.762 0.036 0.000 1.462 181 H HN 0.208 nan 8.280 nan 0.000 0.511 182 Q N 1.934 121.812 119.800 0.130 0.000 2.423 182 Q HA 0.072 4.412 4.340 -0.000 0.000 0.231 182 Q C -0.122 175.941 176.000 0.106 0.000 0.894 182 Q CA 0.536 56.391 55.803 0.085 0.000 0.938 182 Q CB 0.975 29.746 28.738 0.055 0.000 1.079 182 Q HN 0.692 nan 8.270 nan 0.000 0.552 183 E N 1.196 121.486 120.200 0.150 0.000 2.063 183 E HA 0.415 4.765 4.350 -0.000 0.000 0.265 183 E C -0.797 175.947 176.600 0.240 0.000 0.919 183 E CA -0.129 56.379 56.400 0.179 0.000 0.756 183 E CB 1.145 30.951 29.700 0.176 0.000 1.120 183 E HN 0.088 nan 8.360 nan 0.000 0.414 184 I N 2.515 123.219 120.570 0.224 0.000 2.418 184 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 184 I C 0.116 176.362 176.117 0.216 0.000 1.008 184 I CA -0.823 60.616 61.300 0.231 0.000 1.104 184 I CB 1.708 39.859 38.000 0.251 0.000 1.264 184 I HN 0.427 nan 8.210 nan 0.000 0.438 185 A N 6.195 128.997 122.820 -0.031 0.000 2.322 185 A HA 0.670 4.990 4.320 -0.000 0.000 0.269 185 A C -1.106 176.340 177.584 -0.231 0.000 1.094 185 A CA -0.048 51.823 52.037 -0.277 0.000 0.807 185 A CB 0.570 19.013 19.000 -0.929 0.000 1.047 185 A HN 0.621 nan 8.150 nan 0.000 0.487 186 F N 1.207 120.858 119.950 -0.499 0.000 2.557 186 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 186 F C -1.062 174.506 175.800 -0.386 0.000 1.141 186 F CA -0.646 57.007 58.000 -0.577 0.000 0.922 186 F CB 1.532 39.842 39.000 -1.150 0.000 1.194 186 F HN 0.412 nan 8.300 nan 0.000 0.443 187 L N 5.952 126.727 121.223 -0.746 0.000 2.280 187 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 187 L C 0.273 176.745 176.870 -0.663 0.000 1.023 187 L CA -0.762 53.767 54.840 -0.518 0.000 0.819 187 L CB 1.586 43.414 42.059 -0.385 0.000 1.212 187 L HN 0.714 nan 8.230 nan 0.000 0.420 188 T N 0.082 114.438 114.554 -0.331 0.000 2.828 188 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 188 T C 0.709 175.095 174.700 -0.525 0.000 1.019 188 T CA -0.238 61.707 62.100 -0.259 0.000 1.031 188 T CB 1.797 70.621 68.868 -0.074 0.000 1.001 188 T HN 0.572 nan 8.240 nan 0.000 0.531 189 G N 0.666 108.984 108.800 -0.803 0.000 2.509 189 G HA2 0.479 4.439 3.960 -0.000 0.000 0.269 189 G HA3 0.479 4.439 3.960 -0.000 0.000 0.269 189 G C 0.186 174.554 174.900 -0.887 0.000 1.416 189 G CA -0.849 43.309 45.100 -1.571 0.000 1.052 189 G HN 0.846 nan 8.290 nan 0.000 0.542 193 S N 1.116 116.842 115.700 0.044 0.000 2.474 193 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 193 S C -1.478 173.181 174.600 0.099 0.000 1.227 193 S CA -0.891 57.374 58.200 0.109 0.000 1.050 193 S CB 1.449 64.852 63.200 0.339 0.000 0.939 193 S HN -0.204 nan 8.310 nan 0.000 0.490 194 P HA -0.092 nan 4.420 nan 0.000 0.215 194 P C 1.409 178.761 177.300 0.087 0.000 1.157 194 P CA 1.452 64.590 63.100 0.063 0.000 0.874 194 P CB -0.116 31.615 31.700 0.051 0.000 0.790 195 T N -1.187 113.422 114.554 0.092 0.000 2.788 195 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 195 T C 2.020 176.793 174.700 0.122 0.000 1.044 195 T CA 1.792 63.901 62.100 0.015 0.000 1.139 195 T CB -0.924 67.850 68.868 -0.157 0.000 0.867 195 T HN 0.139 nan 8.240 nan 0.000 0.454 196 S N 0.511 116.353 115.700 0.237 0.000 2.383 196 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 196 S C 2.039 176.679 174.600 0.067 0.000 1.026 196 S CA 0.615 58.885 58.200 0.116 0.000 0.981 196 S CB -0.458 62.722 63.200 -0.033 0.000 0.818 196 S HN 0.452 nan 8.310 nan 0.000 0.472 197 I N 1.310 121.918 120.570 0.063 0.000 2.179 197 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 197 I C 2.610 178.759 176.117 0.053 0.000 1.088 197 I CA 1.511 62.836 61.300 0.041 0.000 1.357 197 I CB -0.325 37.696 38.000 0.035 0.000 1.051 197 I HN 0.381 nan 8.210 nan 0.000 0.409 198 E N 0.348 120.598 120.200 0.083 0.000 2.106 198 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 198 E C 2.336 179.014 176.600 0.131 0.000 0.984 198 E CA 0.883 57.352 56.400 0.115 0.000 0.806 198 E CB -0.028 29.775 29.700 0.171 0.000 0.750 198 E HN 0.412 nan 8.360 nan 0.000 0.458 199 R N 0.184 120.758 120.500 0.123 0.000 2.115 199 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 199 R C 2.360 178.723 176.300 0.105 0.000 1.100 199 R CA 0.519 56.713 56.100 0.157 0.000 0.980 199 R CB -0.150 30.173 30.300 0.038 0.000 0.875 199 R HN 0.106 nan 8.270 nan 0.000 0.445 200 L N 0.558 121.755 121.223 -0.043 0.000 2.109 200 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 200 L C 2.155 178.912 176.870 -0.190 0.000 1.086 200 L CA 1.665 56.242 54.840 -0.438 0.000 0.760 200 L CB -0.510 41.408 42.059 -0.235 0.000 0.910 200 L HN 0.071 nan 8.230 nan 0.000 0.437 201 A N -0.320 122.479 122.820 -0.036 0.000 1.902 201 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 201 A C 2.338 179.967 177.584 0.075 0.000 1.181 201 A CA 1.567 53.617 52.037 0.021 0.000 0.623 201 A CB -1.618 17.408 19.000 0.044 0.000 0.818 201 A HN 0.514 nan 8.150 nan 0.000 0.443 202 G N -1.801 107.079 108.800 0.135 0.000 2.432 202 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 202 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 202 G C 1.526 176.561 174.900 0.225 0.000 1.135 202 G CA 1.283 46.535 45.100 0.254 0.000 0.767 202 G HN 0.655 nan 8.290 nan 0.000 0.550 203 Y N 1.351 121.617 120.300 -0.056 0.000 2.163 203 Y HA 0.009 4.559 4.550 0.000 0.000 0.288 203 Y C 2.745 178.579 175.900 -0.111 0.000 1.136 203 Y CA 1.997 60.008 58.100 -0.147 0.000 1.147 203 Y CB -0.138 38.006 38.460 -0.526 0.000 0.987 203 Y HN 0.134 nan 8.280 nan 0.000 0.509 204 K N 0.046 120.336 120.400 -0.182 0.000 2.026 204 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 204 K C 1.814 178.356 176.600 -0.097 0.000 1.048 204 K CA 1.873 58.038 56.287 -0.203 0.000 0.929 204 K CB -0.330 32.134 32.500 -0.060 0.000 0.713 204 K HN 0.284 nan 8.250 nan 0.000 0.439 205 D N 0.027 120.456 120.400 0.048 0.000 2.144 205 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 205 D C 1.670 178.146 176.300 0.293 0.000 0.984 205 D CA 1.211 55.328 54.000 0.196 0.000 0.834 205 D CB 0.065 41.044 40.800 0.298 0.000 0.955 205 D HN 0.264 nan 8.370 nan 0.000 0.465 206 A N -0.183 122.696 122.820 0.099 0.000 1.929 206 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 206 A C 2.223 179.727 177.584 -0.133 0.000 1.176 206 A CA 0.645 52.531 52.037 -0.252 0.000 0.628 206 A CB -0.573 18.065 19.000 -0.603 0.000 0.816 206 A HN 0.251 nan 8.150 nan 0.000 0.444 207 L N -0.790 120.304 121.223 -0.216 0.000 2.046 207 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 207 L C 3.080 179.929 176.870 -0.034 0.000 1.077 207 L CA 1.217 55.949 54.840 -0.180 0.000 0.747 207 L CB -0.678 41.187 42.059 -0.324 0.000 0.896 207 L HN 0.451 nan 8.230 nan 0.000 0.432 208 A N -0.564 122.251 122.820 -0.008 0.000 1.930 208 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 208 A C 2.142 179.767 177.584 0.067 0.000 1.175 208 A CA 1.246 53.300 52.037 0.028 0.000 0.627 208 A CB -0.332 18.685 19.000 0.029 0.000 0.815 208 A HN 0.482 nan 8.150 nan 0.000 0.443 209 Q N -1.575 118.307 119.800 0.137 0.000 2.432 209 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 209 Q C 0.312 176.292 176.000 -0.033 0.000 0.945 209 Q CA 0.650 56.517 55.803 0.107 0.000 0.924 209 Q CB 0.099 28.981 28.738 0.241 0.000 1.016 209 Q HN 0.865 nan 8.270 nan 0.000 0.503 210 H N -1.361 117.706 119.070 -0.006 0.000 2.486 210 H HA 0.242 4.798 4.556 -0.000 0.000 0.284 210 H C 0.776 176.095 175.328 -0.016 0.000 1.103 210 H CA 0.405 56.442 56.048 -0.018 0.000 1.089 210 H CB 0.815 30.547 29.762 -0.051 0.000 1.603 210 H HN 0.315 nan 8.280 nan 0.000 0.557 211 G N 0.961 109.798 108.800 0.061 0.000 2.168 211 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 211 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 211 G C 0.081 174.998 174.900 0.029 0.000 0.997 211 G CA 0.308 45.428 45.100 0.033 0.000 0.708 211 G HN 0.394 nan 8.290 nan 0.000 0.520 212 I N 1.141 121.726 120.570 0.026 0.000 2.331 212 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 212 I C 1.001 177.111 176.117 -0.011 0.000 0.998 212 I CA -0.489 60.814 61.300 0.005 0.000 1.267 212 I CB 1.618 39.612 38.000 -0.010 0.000 1.386 212 I HN 0.254 nan 8.210 nan 0.000 0.476 213 A N 7.072 129.892 122.820 -0.001 0.000 2.477 213 A HA 0.273 4.593 4.320 -0.000 0.000 0.246 213 A C -0.097 177.483 177.584 -0.008 0.000 1.078 213 A CA -0.322 51.714 52.037 -0.001 0.000 0.770 213 A CB 0.242 19.249 19.000 0.011 0.000 1.011 213 A HN 0.786 nan 8.150 nan 0.000 0.494 214 L N 2.920 124.135 121.223 -0.013 0.000 2.530 214 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 214 L C 0.135 177.021 176.870 0.026 0.000 1.141 214 L CA -0.236 54.598 54.840 -0.009 0.000 0.905 214 L CB 0.005 42.057 42.059 -0.012 0.000 1.202 214 L HN 0.774 nan 8.230 nan 0.000 0.473 215 N N 4.178 122.909 118.700 0.052 0.000 2.462 215 N HA 0.074 4.814 4.740 -0.000 0.000 0.242 215 N C 0.696 176.254 175.510 0.081 0.000 1.010 215 N CA -0.200 52.890 53.050 0.067 0.000 0.939 215 N CB 0.940 39.475 38.487 0.080 0.000 1.127 215 N HN 0.549 nan 8.380 nan 0.000 0.509 216 E N 2.277 122.513 120.200 0.060 0.000 2.274 216 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 216 E C 0.782 177.410 176.600 0.047 0.000 0.996 216 E CA 0.742 57.175 56.400 0.054 0.000 0.840 216 E CB 0.347 30.069 29.700 0.036 0.000 0.772 216 E HN 0.571 nan 8.360 nan 0.000 0.491 217 K N 0.659 121.089 120.400 0.050 0.000 2.147 217 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 217 K C 1.901 178.526 176.600 0.042 0.000 1.049 217 K CA 0.714 57.029 56.287 0.047 0.000 0.936 217 K CB 0.014 32.549 32.500 0.059 0.000 0.722 217 K HN 0.094 nan 8.250 nan 0.000 0.446 218 L N 0.890 122.147 121.223 0.057 0.000 2.610 218 L HA 0.061 4.401 4.340 -0.000 0.000 0.232 218 L C 0.364 177.215 176.870 -0.032 0.000 1.149 218 L CA 0.171 55.024 54.840 0.022 0.000 0.872 218 L CB -0.071 42.044 42.059 0.094 0.000 0.992 218 L HN 0.096 nan 8.230 nan 0.000 0.447 219 I N 0.440 121.010 120.570 0.001 0.000 2.339 219 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 219 I C 0.130 176.229 176.117 -0.030 0.000 0.994 219 I CA -0.249 61.044 61.300 -0.011 0.000 1.191 219 I CB 1.451 39.466 38.000 0.024 0.000 1.343 219 I HN -0.096 nan 8.210 nan 0.000 0.458 220 A N 5.033 127.814 122.820 -0.064 0.000 2.374 220 A HA 0.552 4.872 4.320 -0.000 0.000 0.317 220 A C -0.560 176.971 177.584 -0.090 0.000 1.094 220 A CA -0.711 51.281 52.037 -0.075 0.000 0.765 220 A CB 1.250 20.192 19.000 -0.096 0.000 1.268 220 A HN 0.708 nan 8.150 nan 0.000 0.438 221 N N 0.379 119.029 118.700 -0.082 0.000 2.518 221 N HA 0.519 5.259 4.740 -0.000 0.000 0.266 221 N C 0.242 175.668 175.510 -0.140 0.000 1.196 221 N CA 1.155 54.142 53.050 -0.105 0.000 0.947 221 N CB 0.905 39.345 38.487 -0.079 0.000 1.098 221 N HN 0.873 nan 8.380 nan 0.000 0.450 222 G N 1.156 109.835 108.800 -0.202 0.000 3.022 222 G HA2 0.484 4.444 3.960 -0.000 0.000 0.284 222 G HA3 0.484 4.444 3.960 -0.000 0.000 0.284 222 G C -0.761 173.974 174.900 -0.274 0.000 1.375 222 G CA -0.617 44.349 45.100 -0.222 0.000 0.902 222 G HN 0.562 nan 8.290 nan 0.000 0.538 223 K N -1.507 118.748 120.400 -0.241 0.000 2.586 223 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 223 K C -0.238 176.358 176.600 -0.006 0.000 1.170 223 K CA -0.465 55.728 56.287 -0.157 0.000 1.069 223 K CB 0.648 33.126 32.500 -0.037 0.000 0.944 223 K HN 0.617 nan 8.250 nan 0.000 0.572 224 W N 0.583 121.889 121.300 0.010 0.000 1.839 224 W HA -0.309 4.351 4.660 -0.000 0.000 0.248 224 W C 0.506 177.043 176.519 0.029 0.000 0.999 224 W CA 0.898 58.265 57.345 0.037 0.000 0.444 224 W CB -2.119 27.415 29.460 0.124 0.000 2.008 224 W HN 0.183 nan 8.180 nan 0.000 1.324 225 T N -3.010 111.658 114.554 0.189 0.000 2.928 225 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 225 T C -1.104 173.638 174.700 0.071 0.000 1.008 225 T CA -1.279 60.894 62.100 0.123 0.000 1.057 225 T CB 2.197 71.116 68.868 0.085 0.000 1.018 225 T HN -0.322 nan 8.240 nan 0.000 0.493 226 P HA -0.069 nan 4.420 nan 0.000 0.216 226 P C 1.637 178.949 177.300 0.020 0.000 1.150 226 P CA 1.474 64.594 63.100 0.034 0.000 0.837 226 P CB -0.311 31.407 31.700 0.029 0.000 0.786 227 A N 0.463 123.294 122.820 0.019 0.000 1.877 227 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 227 A C 2.437 180.020 177.584 -0.001 0.000 1.186 227 A CA 2.594 54.637 52.037 0.010 0.000 0.620 227 A CB -1.684 17.322 19.000 0.011 0.000 0.822 227 A HN 0.359 nan 8.150 nan 0.000 0.443 228 S N -0.491 115.206 115.700 -0.005 0.000 2.442 228 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 228 S C 1.906 176.477 174.600 -0.047 0.000 1.007 228 S CA 1.345 59.527 58.200 -0.030 0.000 0.965 228 S CB -0.891 62.283 63.200 -0.044 0.000 0.773 228 S HN 0.680 nan 8.310 nan 0.000 0.504 229 G N 1.259 110.039 108.800 -0.033 0.000 2.394 229 G HA2 0.197 4.157 3.960 -0.000 0.000 0.215 229 G HA3 0.197 4.157 3.960 -0.000 0.000 0.215 229 G C 1.666 176.548 174.900 -0.029 0.000 1.165 229 G CA 0.562 45.636 45.100 -0.044 0.000 0.784 229 G HN 0.740 nan 8.290 nan 0.000 0.535 230 A N 1.123 123.938 122.820 -0.009 0.000 1.902 230 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 230 A C 2.133 179.716 177.584 -0.001 0.000 1.181 230 A CA 1.958 53.997 52.037 0.004 0.000 0.623 230 A CB -0.419 18.588 19.000 0.012 0.000 0.818 230 A HN 0.424 nan 8.150 nan 0.000 0.443 231 E N -0.573 119.621 120.200 -0.011 0.000 2.110 231 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 231 E C 2.089 178.674 176.600 -0.024 0.000 0.988 231 E CA 0.819 57.210 56.400 -0.014 0.000 0.804 231 E CB -0.371 29.317 29.700 -0.020 0.000 0.745 231 E HN 0.615 nan 8.360 nan 0.000 0.458 232 G N 0.686 109.460 108.800 -0.044 0.000 2.421 232 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 232 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 232 G C 1.735 176.604 174.900 -0.052 0.000 1.171 232 G CA 0.686 45.745 45.100 -0.068 0.000 0.775 232 G HN 0.145 nan 8.290 nan 0.000 0.543 233 V N 0.546 120.445 119.914 -0.025 0.000 2.343 233 V HA -0.028 4.092 4.120 -0.000 0.000 0.247 233 V C 1.741 177.868 176.094 0.056 0.000 1.051 233 V CA 1.341 63.660 62.300 0.031 0.000 1.036 233 V CB -0.277 31.582 31.823 0.061 0.000 0.654 233 V HN 0.368 nan 8.190 nan 0.000 0.451 237 L N 0.716 122.031 121.223 0.154 0.000 2.179 237 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 237 L C 2.259 179.170 176.870 0.068 0.000 1.096 237 L CA 1.464 56.375 54.840 0.118 0.000 0.779 237 L CB -0.105 42.007 42.059 0.088 0.000 0.922 237 L HN 0.332 nan 8.230 nan 0.000 0.443 238 E N 1.158 121.391 120.200 0.055 0.000 2.072 238 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 238 E C 1.929 178.551 176.600 0.037 0.000 0.982 238 E CA 0.611 57.032 56.400 0.036 0.000 0.803 238 E CB 0.200 29.916 29.700 0.026 0.000 0.755 238 E HN 0.429 nan 8.360 nan 0.000 0.453 239 R N -0.408 120.120 120.500 0.046 0.000 2.325 239 R HA 0.128 4.468 4.340 -0.000 0.000 0.214 239 R C 0.952 177.285 176.300 0.055 0.000 0.961 239 R CA 0.694 56.820 56.100 0.044 0.000 1.086 239 R CB -0.063 30.260 30.300 0.039 0.000 1.037 239 R HN 0.188 nan 8.270 nan 0.000 0.493 240 G N 0.527 109.363 108.800 0.060 0.000 2.179 240 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 240 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 240 G C 0.356 175.304 174.900 0.079 0.000 1.010 240 G CA 0.200 45.332 45.100 0.055 0.000 0.736 240 G HN 0.747 nan 8.290 nan 0.000 0.513 241 A N -0.714 122.186 122.820 0.134 0.000 2.498 241 A HA 0.623 4.943 4.320 -0.000 0.000 0.239 241 A C 0.481 178.205 177.584 0.234 0.000 1.068 241 A CA 0.780 52.939 52.037 0.204 0.000 0.766 241 A CB 0.425 19.577 19.000 0.253 0.000 1.003 241 A HN 0.426 nan 8.150 nan 0.000 0.497 242 K N 0.989 121.512 120.400 0.204 0.000 2.292 242 K HA 0.697 5.017 4.320 -0.000 0.000 0.257 242 K C -1.174 175.553 176.600 0.211 0.000 0.940 242 K CA -0.098 56.232 56.287 0.072 0.000 0.811 242 K CB 1.124 33.644 32.500 0.032 0.000 1.120 242 K HN 0.631 nan 8.250 nan 0.000 0.428 243 F N -0.657 119.323 119.950 0.049 0.000 2.665 243 F HA 0.340 4.867 4.527 -0.000 0.000 0.308 243 F C 0.414 176.257 175.800 0.072 0.000 1.112 243 F CA -0.974 57.065 58.000 0.065 0.000 0.972 243 F CB 1.251 40.286 39.000 0.060 0.000 1.295 243 F HN 0.353 nan 8.300 nan 0.000 0.440 244 S N 0.290 116.147 115.700 0.261 0.000 2.523 244 S HA 0.773 5.243 4.470 -0.000 0.000 0.217 244 S C 0.194 174.944 174.600 0.251 0.000 0.996 244 S CA 0.303 58.645 58.200 0.237 0.000 0.921 244 S CB 0.245 63.623 63.200 0.297 0.000 0.829 244 S HN 1.306 nan 8.310 nan 0.000 0.495 245 A N 0.824 123.783 122.820 0.232 0.000 2.515 245 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 245 A C -1.528 176.117 177.584 0.102 0.000 1.059 245 A CA -0.744 51.292 52.037 -0.002 0.000 0.698 245 A CB 1.570 20.335 19.000 -0.392 0.000 1.289 245 A HN 0.542 nan 8.150 nan 0.000 0.404 246 L N 1.970 123.196 121.223 0.005 0.000 2.438 246 L HA 0.733 5.073 4.340 -0.000 0.000 0.270 246 L C -1.586 175.225 176.870 -0.100 0.000 0.972 246 L CA -0.658 54.123 54.840 -0.098 0.000 0.831 246 L CB 2.119 44.112 42.059 -0.110 0.000 1.273 246 L HN 0.474 nan 8.230 nan 0.000 0.405 247 V N 4.791 124.625 119.914 -0.133 0.000 2.328 247 V HA 0.671 4.791 4.120 -0.000 0.000 0.278 247 V C 0.457 176.344 176.094 -0.345 0.000 1.021 247 V CA -0.351 61.874 62.300 -0.124 0.000 0.838 247 V CB 1.094 32.952 31.823 0.058 0.000 0.999 247 V HN 0.845 nan 8.190 nan 0.000 0.447 248 A N 3.572 126.272 122.820 -0.199 0.000 2.310 248 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 248 A C 1.170 178.695 177.584 -0.099 0.000 1.147 248 A CA -0.305 51.589 52.037 -0.238 0.000 0.818 248 A CB 0.905 19.838 19.000 -0.111 0.000 1.096 248 A HN 0.752 nan 8.150 nan 0.000 0.495 249 S N 1.007 116.538 115.700 -0.281 0.000 2.515 249 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 249 S C 0.733 175.447 174.600 0.190 0.000 0.987 249 S CA 1.155 59.234 58.200 -0.201 0.000 0.936 249 S CB -0.504 62.461 63.200 -0.391 0.000 0.766 249 S HN 0.947 nan 8.310 nan 0.000 0.528 250 N N -0.426 118.428 118.700 0.257 0.000 2.853 250 N HA 0.262 5.002 4.740 -0.000 0.000 0.258 250 N C -0.681 174.942 175.510 0.187 0.000 1.444 250 N CA -0.667 52.563 53.050 0.300 0.000 0.837 250 N CB 0.261 38.942 38.487 0.322 0.000 1.489 250 N HN -0.350 nan 8.380 nan 0.000 0.529 251 D N -0.155 120.332 120.400 0.144 0.000 2.144 251 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 251 D C -0.299 176.042 176.300 0.069 0.000 0.984 251 D CA 1.272 55.323 54.000 0.085 0.000 0.834 251 D CB -0.316 40.521 40.800 0.061 0.000 0.955 251 D HN 0.570 nan 8.370 nan 0.000 0.465 255 I N 1.178 121.759 120.570 0.019 0.000 2.252 255 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 255 I C 2.639 178.767 176.117 0.018 0.000 1.102 255 I CA 1.504 62.815 61.300 0.018 0.000 1.385 255 I CB -0.277 37.736 38.000 0.021 0.000 1.064 255 I HN 0.428 nan 8.210 nan 0.000 0.414 256 G N 0.874 109.685 108.800 0.018 0.000 2.446 256 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 256 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 256 G C 1.094 176.004 174.900 0.018 0.000 1.168 256 G CA 0.636 45.746 45.100 0.017 0.000 0.771 256 G HN 0.484 nan 8.290 nan 0.000 0.551 260 A N 1.529 124.392 122.820 0.071 0.000 1.929 260 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 260 A C 1.945 179.569 177.584 0.067 0.000 1.176 260 A CA 1.489 53.562 52.037 0.060 0.000 0.628 260 A CB -0.615 18.412 19.000 0.045 0.000 0.816 260 A HN 0.238 nan 8.150 nan 0.000 0.444 261 L N -1.429 119.844 121.223 0.083 0.000 2.083 261 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 261 L C 2.621 179.535 176.870 0.074 0.000 1.083 261 L CA 1.796 56.684 54.840 0.081 0.000 0.752 261 L CB -0.616 41.502 42.059 0.098 0.000 0.899 261 L HN 0.656 nan 8.230 nan 0.000 0.433 262 H N 0.321 119.402 119.070 0.019 0.000 2.353 262 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 262 H C 2.046 177.380 175.328 0.010 0.000 1.090 262 H CA 1.739 57.795 56.048 0.013 0.000 1.327 262 H CB 0.158 29.928 29.762 0.012 0.000 1.383 262 H HN 0.288 nan 8.280 nan 0.000 0.508 263 E N -0.334 119.852 120.200 -0.023 0.000 2.418 263 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 263 E C 0.951 177.503 176.600 -0.080 0.000 1.026 263 E CA 0.174 56.533 56.400 -0.068 0.000 0.862 263 E CB 0.335 30.051 29.700 0.026 0.000 0.799 263 E HN 0.339 nan 8.360 nan 0.000 0.518 264 R N -0.315 120.149 120.500 -0.061 0.000 2.552 264 R HA 0.128 4.468 4.340 -0.000 0.000 0.314 264 R C 0.713 176.971 176.300 -0.069 0.000 1.041 264 R CA 0.384 56.454 56.100 -0.049 0.000 1.076 264 R CB 0.730 31.022 30.300 -0.013 0.000 1.290 264 R HN 0.208 nan 8.270 nan 0.000 0.563 265 G N 1.020 109.748 108.800 -0.120 0.000 2.168 265 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 265 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 265 G C 0.163 175.021 174.900 -0.070 0.000 0.997 265 G CA 0.428 45.460 45.100 -0.114 0.000 0.708 265 G HN 0.172 nan 8.290 nan 0.000 0.520 266 V N 0.885 120.770 119.914 -0.048 0.000 2.383 266 V HA 0.684 4.804 4.120 -0.000 0.000 0.275 266 V C 0.907 177.005 176.094 0.007 0.000 1.036 266 V CA -0.375 61.908 62.300 -0.028 0.000 0.889 266 V CB 1.237 33.041 31.823 -0.031 0.000 0.985 266 V HN 0.990 nan 8.190 nan 0.000 0.459 267 A N 5.533 128.356 122.820 0.007 0.000 2.409 267 A HA 0.602 4.922 4.320 -0.000 0.000 0.267 267 A C -0.260 177.348 177.584 0.040 0.000 1.127 267 A CA -0.199 51.858 52.037 0.033 0.000 0.795 267 A CB 0.380 19.393 19.000 0.021 0.000 1.061 267 A HN 0.683 nan 8.150 nan 0.000 0.502 268 V N 5.651 125.599 119.914 0.057 0.000 2.417 268 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 268 V C -1.458 174.660 176.094 0.039 0.000 1.024 268 V CA -0.832 61.498 62.300 0.050 0.000 0.861 268 V CB 1.833 33.688 31.823 0.054 0.000 0.985 268 V HN 0.910 nan 8.190 nan 0.000 0.436 269 P HA 0.132 nan 4.420 nan 0.000 0.261 269 P C 0.760 178.092 177.300 0.054 0.000 1.268 269 P CA 0.142 63.269 63.100 0.045 0.000 0.833 269 P CB 0.802 32.527 31.700 0.042 0.000 1.231 270 E N 0.700 120.923 120.200 0.039 0.000 2.058 270 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 270 E C 2.224 178.842 176.600 0.029 0.000 0.997 270 E CA 1.705 58.124 56.400 0.031 0.000 0.801 270 E CB -0.408 29.303 29.700 0.019 0.000 0.746 270 E HN 0.426 nan 8.360 nan 0.000 0.450 271 Q N -0.599 119.213 119.800 0.019 0.000 2.178 271 Q HA 0.132 4.472 4.340 -0.000 0.000 0.195 271 Q C -0.173 175.837 176.000 0.017 0.000 0.960 271 Q CA 0.555 56.357 55.803 -0.002 0.000 0.843 271 Q CB 0.829 29.544 28.738 -0.039 0.000 0.927 271 Q HN 0.040 nan 8.270 nan 0.000 0.487 272 V N 1.282 121.217 119.914 0.036 0.000 2.407 272 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 272 V C -0.466 175.678 176.094 0.084 0.000 1.018 272 V CA -0.522 61.828 62.300 0.084 0.000 0.842 272 V CB 1.773 33.667 31.823 0.119 0.000 0.996 272 V HN 0.077 nan 8.190 nan 0.000 0.426 273 S N 3.465 119.207 115.700 0.069 0.000 2.565 273 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 273 S C -0.208 174.381 174.600 -0.019 0.000 1.326 273 S CA -0.336 57.866 58.200 0.004 0.000 1.045 273 S CB 1.309 64.463 63.200 -0.077 0.000 0.918 273 S HN 0.505 nan 8.310 nan 0.000 0.505 274 V N 4.790 124.694 119.914 -0.018 0.000 2.531 274 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 274 V C -0.219 175.848 176.094 -0.045 0.000 1.034 274 V CA -0.748 61.538 62.300 -0.024 0.000 0.865 274 V CB 1.327 33.150 31.823 0.000 0.000 0.995 274 V HN 0.822 nan 8.190 nan 0.000 0.424 275 I N 1.549 122.083 120.570 -0.060 0.000 2.740 275 I HA 1.061 5.231 4.170 -0.000 0.000 0.303 275 I C 0.273 176.354 176.117 -0.060 0.000 1.044 275 I CA -0.395 60.858 61.300 -0.079 0.000 1.064 275 I CB 2.310 40.238 38.000 -0.120 0.000 1.249 275 I HN 0.633 nan 8.210 nan 0.000 0.433 276 G N 3.112 111.871 108.800 -0.069 0.000 3.108 276 G HA2 0.765 4.725 3.960 -0.000 0.000 0.268 276 G HA3 0.765 4.725 3.960 -0.000 0.000 0.268 276 G C -1.670 173.203 174.900 -0.044 0.000 1.361 276 G CA -0.807 44.311 45.100 0.029 0.000 1.047 276 G HN 0.550 nan 8.290 nan 0.000 0.540 277 F N -1.173 118.799 119.950 0.037 0.000 2.576 277 F HA 0.507 5.034 4.527 -0.000 0.000 0.313 277 F C 0.412 176.233 175.800 0.035 0.000 1.078 277 F CA -0.284 57.753 58.000 0.061 0.000 0.921 277 F CB 2.827 41.893 39.000 0.110 0.000 1.232 277 F HN 0.522 nan 8.300 nan 0.000 0.459 278 D N -0.274 120.237 120.400 0.186 0.000 1.616 278 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 278 D C -0.122 176.190 176.300 0.019 0.000 0.929 278 D CA 1.110 55.153 54.000 0.072 0.000 1.134 278 D CB -0.979 39.844 40.800 0.037 0.000 1.434 278 D HN 0.702 nan 8.370 nan 0.000 0.733 279 D N 0.948 121.358 120.400 0.017 0.000 2.735 279 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 279 D C 0.251 176.551 176.300 0.000 0.000 1.175 279 D CA 1.029 55.028 54.000 -0.003 0.000 0.683 279 D CB -1.359 39.433 40.800 -0.014 0.000 1.008 279 D HN 0.697 nan 8.370 nan 0.000 0.416 280 I N -3.296 117.281 120.570 0.011 0.000 2.938 280 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 280 I C 1.854 177.991 176.117 0.033 0.000 1.182 280 I CA -0.279 61.030 61.300 0.014 0.000 1.388 280 I CB 0.765 38.777 38.000 0.020 0.000 1.390 280 I HN 0.031 nan 8.210 nan 0.000 0.600 281 A N 4.689 127.530 122.820 0.035 0.000 2.024 281 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 281 A C 2.001 179.667 177.584 0.137 0.000 1.164 281 A CA 1.424 53.501 52.037 0.066 0.000 0.643 281 A CB -0.678 18.339 19.000 0.028 0.000 0.806 281 A HN 0.804 nan 8.150 nan 0.000 0.451 282 I N -0.296 120.336 120.570 0.105 0.000 2.546 282 I HA -0.155 4.015 4.170 -0.000 0.000 0.255 282 I C 2.824 179.044 176.117 0.173 0.000 1.163 282 I CA 0.924 62.309 61.300 0.142 0.000 1.457 282 I CB -1.448 36.593 38.000 0.068 0.000 1.092 282 I HN 0.371 nan 8.210 nan 0.000 0.434 283 A N 1.904 124.780 122.820 0.095 0.000 1.917 283 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 283 A C -0.163 177.400 177.584 -0.035 0.000 1.182 283 A CA 1.858 53.913 52.037 0.030 0.000 0.633 283 A CB -2.056 16.947 19.000 0.005 0.000 0.819 283 A HN 0.306 nan 8.150 nan 0.000 0.448 284 P HA -0.049 nan 4.420 nan 0.000 0.230 284 P C 0.051 177.014 177.300 -0.562 0.000 1.158 284 P CA 0.847 63.713 63.100 -0.391 0.000 0.769 284 P CB -0.140 31.204 31.700 -0.595 0.000 0.807 285 Y N -1.159 119.133 120.300 -0.015 0.000 2.555 285 Y HA 0.148 4.698 4.550 -0.000 0.000 0.259 285 Y C 1.419 177.308 175.900 -0.019 0.000 1.179 285 Y CA -0.298 57.792 58.100 -0.016 0.000 1.230 285 Y CB -0.800 37.651 38.460 -0.015 0.000 1.146 285 Y HN -0.111 nan 8.280 nan 0.000 0.526 286 T N -1.860 112.724 114.554 0.050 0.000 2.816 286 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 286 T C -0.158 174.538 174.700 -0.007 0.000 0.993 286 T CA -0.643 61.470 62.100 0.022 0.000 0.994 286 T CB 1.803 70.677 68.868 0.009 0.000 1.025 286 T HN -0.165 nan 8.240 nan 0.000 0.529 287 V N 3.101 123.003 119.914 -0.019 0.000 2.326 287 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 287 V C -1.717 174.359 176.094 -0.031 0.000 1.015 287 V CA -1.399 60.883 62.300 -0.030 0.000 0.823 287 V CB 0.426 32.222 31.823 -0.044 0.000 1.009 287 V HN 0.930 nan 8.190 nan 0.000 0.436 288 P HA 0.495 nan 4.420 nan 0.000 0.276 288 P C -0.232 177.049 177.300 -0.032 0.000 1.261 288 P CA -0.439 62.648 63.100 -0.023 0.000 0.800 288 P CB 1.051 32.744 31.700 -0.013 0.000 1.066 289 A N 1.031 123.820 122.820 -0.052 0.000 2.548 289 A HA 0.156 4.476 4.320 -0.000 0.000 0.247 289 A C 0.134 177.685 177.584 -0.055 0.000 1.067 289 A CA -0.235 51.756 52.037 -0.076 0.000 0.757 289 A CB -0.777 18.152 19.000 -0.119 0.000 0.996 289 A HN 0.572 nan 8.150 nan 0.000 0.504 290 L N 3.596 124.790 121.223 -0.047 0.000 2.315 290 L HA 0.306 4.646 4.340 -0.000 0.000 0.283 290 L C 0.397 177.239 176.870 -0.046 0.000 1.089 290 L CA 0.499 55.318 54.840 -0.035 0.000 0.833 290 L CB 0.538 42.586 42.059 -0.018 0.000 1.170 290 L HN 0.588 nan 8.230 nan 0.000 0.442 291 S N 3.513 119.184 115.700 -0.049 0.000 2.533 291 S HA 0.441 4.911 4.470 -0.000 0.000 0.282 291 S C 0.063 174.615 174.600 -0.080 0.000 1.304 291 S CA -0.349 57.814 58.200 -0.062 0.000 1.063 291 S CB 0.681 63.845 63.200 -0.061 0.000 0.881 291 S HN 0.784 nan 8.310 nan 0.000 0.493 292 S N 1.721 117.365 115.700 -0.094 0.000 2.570 292 S HA 0.488 4.958 4.470 -0.000 0.000 0.270 292 S C -1.047 173.461 174.600 -0.154 0.000 1.149 292 S CA -0.736 57.391 58.200 -0.122 0.000 0.837 292 S CB 1.016 64.181 63.200 -0.058 0.000 1.124 292 S HN 0.412 nan 8.310 nan 0.000 0.465 293 V N 3.998 123.762 119.914 -0.250 0.000 2.432 293 V HA 0.376 4.496 4.120 -0.000 0.000 0.271 293 V C 0.418 176.491 176.094 -0.035 0.000 1.046 293 V CA -0.356 61.822 62.300 -0.203 0.000 0.945 293 V CB 0.868 32.431 31.823 -0.434 0.000 0.992 293 V HN 0.769 nan 8.190 nan 0.000 0.471 294 K N 5.779 126.172 120.400 -0.012 0.000 2.276 294 K HA 0.388 4.708 4.320 -0.000 0.000 0.285 294 K C -0.650 175.977 176.600 0.044 0.000 1.062 294 K CA -0.567 55.726 56.287 0.011 0.000 0.918 294 K CB 0.514 33.010 32.500 -0.005 0.000 1.055 294 K HN 0.483 nan 8.250 nan 0.000 0.477 295 I N 6.773 127.372 120.570 0.048 0.000 2.353 295 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 295 I C -1.878 174.221 176.117 -0.030 0.000 0.992 295 I CA -2.834 58.499 61.300 0.056 0.000 1.268 295 I CB 1.077 39.143 38.000 0.109 0.000 1.387 295 I HN 0.566 nan 8.210 nan 0.000 0.478 296 P HA 0.146 nan 4.420 nan 0.000 0.231 296 P C 0.955 178.125 177.300 -0.217 0.000 1.811 296 P CA -0.083 62.971 63.100 -0.076 0.000 1.051 296 P CB 0.382 32.101 31.700 0.032 0.000 1.951 297 V N 1.587 121.358 119.914 -0.239 0.000 2.295 297 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 297 V C 2.434 178.346 176.094 -0.304 0.000 1.049 297 V CA 2.458 64.560 62.300 -0.330 0.000 1.024 297 V CB -1.602 29.948 31.823 -0.455 0.000 0.648 297 V HN 0.303 nan 8.190 nan 0.000 0.447 298 T N -0.586 113.827 114.554 -0.234 0.000 2.720 298 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 298 T C 0.896 175.443 174.700 -0.255 0.000 1.037 298 T CA 1.123 63.093 62.100 -0.216 0.000 1.144 298 T CB -0.183 68.622 68.868 -0.105 0.000 0.864 298 T HN 0.549 nan 8.240 nan 0.000 0.444 302 Q N 1.330 120.953 119.800 -0.296 0.000 2.135 302 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 302 Q C 1.816 177.763 176.000 -0.087 0.000 0.981 302 Q CA 2.482 58.189 55.803 -0.160 0.000 0.856 302 Q CB 0.137 28.813 28.738 -0.103 0.000 0.902 302 Q HN 0.443 nan 8.270 nan 0.000 0.425 303 E N 1.079 121.233 120.200 -0.077 0.000 2.051 303 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 303 E C 1.655 178.230 176.600 -0.042 0.000 0.991 303 E CA 0.968 57.358 56.400 -0.016 0.000 0.799 303 E CB -0.232 29.539 29.700 0.119 0.000 0.748 303 E HN 0.379 nan 8.360 nan 0.000 0.449 304 I N -0.072 120.461 120.570 -0.063 0.000 2.315 304 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 304 I C 1.584 177.685 176.117 -0.026 0.000 1.117 304 I CA 0.604 61.883 61.300 -0.035 0.000 1.404 304 I CB 0.034 38.016 38.000 -0.029 0.000 1.071 304 I HN 0.208 nan 8.210 nan 0.000 0.419 305 I N 0.701 121.249 120.570 -0.037 0.000 2.163 305 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 305 I C 2.676 178.789 176.117 -0.008 0.000 1.081 305 I CA 1.743 63.033 61.300 -0.016 0.000 1.353 305 I CB -2.128 35.869 38.000 -0.006 0.000 1.054 305 I HN 0.281 nan 8.210 nan 0.000 0.407 306 G N 0.490 109.277 108.800 -0.022 0.000 2.440 306 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 306 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 306 G C 1.910 176.800 174.900 -0.016 0.000 1.154 306 G CA 0.912 45.997 45.100 -0.025 0.000 0.767 306 G HN 0.239 nan 8.290 nan 0.000 0.552 307 R N -0.561 119.919 120.500 -0.033 0.000 2.081 307 R HA 0.028 4.367 4.340 -0.000 0.000 0.235 307 R C 2.398 178.731 176.300 0.056 0.000 1.131 307 R CA 1.014 57.108 56.100 -0.011 0.000 0.960 307 R CB -0.550 29.732 30.300 -0.030 0.000 0.856 307 R HN 0.361 nan 8.270 nan 0.000 0.436 308 L N 0.221 121.458 121.223 0.024 0.000 2.072 308 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 308 L C 1.854 178.742 176.870 0.029 0.000 1.079 308 L CA 1.569 56.419 54.840 0.017 0.000 0.752 308 L CB -0.385 41.678 42.059 0.007 0.000 0.906 308 L HN 0.246 nan 8.230 nan 0.000 0.436 309 I N -1.342 119.252 120.570 0.040 0.000 2.151 309 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 309 I C 1.456 177.616 176.117 0.071 0.000 1.080 309 I CA 0.754 62.079 61.300 0.043 0.000 1.339 309 I CB -0.370 37.656 38.000 0.043 0.000 1.039 309 I HN 0.180 nan 8.210 nan 0.000 0.409 313 D N 0.263 120.607 120.400 -0.094 0.000 2.423 313 D HA 0.343 4.983 4.640 -0.000 0.000 0.208 313 D C 1.199 177.440 176.300 -0.099 0.000 1.068 313 D CA 1.223 55.180 54.000 -0.071 0.000 0.860 313 D CB 1.279 42.063 40.800 -0.027 0.000 0.992 313 D HN 0.401 nan 8.370 nan 0.000 0.504 314 G N 0.866 109.541 108.800 -0.209 0.000 2.514 314 G HA2 0.061 4.021 3.960 -0.000 0.000 0.265 314 G HA3 0.061 4.021 3.960 -0.000 0.000 0.265 314 G C 0.738 175.689 174.900 0.085 0.000 1.150 314 G CA 0.122 45.077 45.100 -0.242 0.000 0.959 314 G HN 1.073 nan 8.290 nan 0.000 0.556 315 G N -0.445 108.433 108.800 0.130 0.000 2.527 315 G HA2 0.353 4.313 3.960 -0.000 0.000 0.227 315 G HA3 0.353 4.313 3.960 -0.000 0.000 0.227 315 G C -0.219 174.843 174.900 0.271 0.000 1.291 315 G CA 0.845 46.048 45.100 0.171 0.000 0.904 315 G HN 2.443 nan 8.290 nan 0.000 0.577 316 D N -0.243 120.277 120.400 0.200 0.000 2.329 316 D HA 0.590 5.230 4.640 -0.000 0.000 0.246 316 D C -0.211 176.181 176.300 0.153 0.000 1.111 316 D CA -0.544 53.560 54.000 0.174 0.000 0.941 316 D CB 0.924 41.778 40.800 0.090 0.000 1.169 316 D HN 0.496 nan 8.370 nan 0.000 0.441 317 F N 0.025 119.905 119.950 -0.117 0.000 2.422 317 F HA 0.444 4.971 4.527 -0.000 0.000 0.333 317 F C -0.009 175.656 175.800 -0.226 0.000 1.095 317 F CA -0.530 57.251 58.000 -0.365 0.000 1.038 317 F CB 1.750 40.479 39.000 -0.452 0.000 1.156 317 F HN 0.283 nan 8.300 nan 0.000 0.483 318 S N 6.067 121.269 115.700 -0.831 0.000 2.502 318 S HA 0.513 4.983 4.470 -0.000 0.000 0.304 318 S C -2.734 171.474 174.600 -0.652 0.000 1.097 318 S CA -1.773 56.123 58.200 -0.506 0.000 1.045 318 S CB 1.155 64.142 63.200 -0.356 0.000 1.019 318 S HN 0.401 nan 8.310 nan 0.000 0.481 319 P HA 0.215 nan 4.420 nan 0.000 0.266 319 P C -2.667 174.528 177.300 -0.176 0.000 1.215 319 P CA -1.086 61.967 63.100 -0.078 0.000 0.763 319 P CB -0.732 30.957 31.700 -0.019 0.000 0.806 320 P HA 0.035 nan 4.420 nan 0.000 0.260 320 P C 0.178 177.352 177.300 -0.210 0.000 1.185 320 P CA 0.632 63.632 63.100 -0.167 0.000 0.763 320 P CB 0.291 31.945 31.700 -0.078 0.000 0.776 321 K N 1.401 121.630 120.400 -0.286 0.000 2.126 321 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 321 K C 0.554 176.761 176.600 -0.655 0.000 1.007 321 K CA -0.385 55.603 56.287 -0.498 0.000 0.928 321 K CB 0.768 32.847 32.500 -0.702 0.000 1.013 321 K HN 0.301 nan 8.250 nan 0.000 0.473 322 T N 0.936 115.056 114.554 -0.723 0.000 2.918 322 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 322 T C -1.393 172.816 174.700 -0.818 0.000 1.026 322 T CA -0.666 61.034 62.100 -0.666 0.000 1.031 322 T CB 0.357 69.000 68.868 -0.376 0.000 1.046 322 T HN 0.286 nan 8.240 nan 0.000 0.479 323 F N 1.827 121.623 119.950 -0.256 0.000 2.563 323 F HA 0.688 5.215 4.527 0.000 0.000 0.316 323 F C 0.450 176.189 175.800 -0.101 0.000 1.076 323 F CA -0.601 57.305 58.000 -0.158 0.000 0.921 323 F CB 2.469 41.375 39.000 -0.157 0.000 1.209 323 F HN 0.671 nan 8.300 nan 0.000 0.462 324 S N 0.255 116.031 115.700 0.127 0.000 2.596 324 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 324 S C -0.700 173.964 174.600 0.108 0.000 1.155 324 S CA -0.779 57.479 58.200 0.096 0.000 0.827 324 S CB 1.521 64.767 63.200 0.076 0.000 1.130 324 S HN 0.957 nan 8.310 nan 0.000 0.467 325 G N -0.142 108.731 108.800 0.120 0.000 2.531 325 G HA2 0.679 4.639 3.960 -0.000 0.000 0.313 325 G HA3 0.679 4.639 3.960 -0.000 0.000 0.313 325 G C -1.185 173.765 174.900 0.085 0.000 1.238 325 G CA -0.912 44.254 45.100 0.111 0.000 0.994 325 G HN 0.847 nan 8.290 nan 0.000 0.493 326 K N -0.718 119.712 120.400 0.050 0.000 2.501 326 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 326 K C -1.158 175.431 176.600 -0.018 0.000 0.934 326 K CA -0.789 55.512 56.287 0.024 0.000 0.797 326 K CB 1.923 34.437 32.500 0.023 0.000 1.270 326 K HN 0.373 nan 8.250 nan 0.000 0.431 327 L N 5.546 126.747 121.223 -0.037 0.000 2.410 327 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 327 L C -1.025 175.815 176.870 -0.051 0.000 1.144 327 L CA 0.452 55.245 54.840 -0.077 0.000 0.863 327 L CB 0.242 42.251 42.059 -0.084 0.000 1.140 327 L HN 0.626 nan 8.230 nan 0.000 0.463 328 I N 6.132 126.666 120.570 -0.060 0.000 2.307 328 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 328 I C 0.311 176.398 176.117 -0.050 0.000 1.021 328 I CA -0.534 60.738 61.300 -0.045 0.000 1.224 328 I CB 0.530 38.505 38.000 -0.042 0.000 1.376 328 I HN 0.575 nan 8.210 nan 0.000 0.470 329 R N 6.570 127.047 120.500 -0.038 0.000 2.491 329 R HA 0.492 4.832 4.340 -0.000 0.000 0.283 329 R C -0.168 176.110 176.300 -0.037 0.000 1.072 329 R CA -0.114 55.965 56.100 -0.034 0.000 1.048 329 R CB 0.897 31.185 30.300 -0.019 0.000 0.983 329 R HN 0.604 nan 8.270 nan 0.000 0.450 330 R N 0.722 121.199 120.500 -0.039 0.000 2.962 330 R HA 0.154 4.494 4.340 -0.000 0.000 0.256 330 R C 0.018 176.298 176.300 -0.033 0.000 1.199 330 R CA -1.019 55.055 56.100 -0.044 0.000 1.012 330 R CB 0.525 30.789 30.300 -0.060 0.000 1.289 330 R HN 0.490 nan 8.270 nan 0.000 0.462 331 D N 0.784 121.162 120.400 -0.037 0.000 2.221 331 D HA -0.130 4.511 4.640 -0.000 0.000 0.204 331 D C 1.553 177.846 176.300 -0.011 0.000 0.982 331 D CA 1.798 55.784 54.000 -0.024 0.000 0.857 331 D CB -0.096 40.687 40.800 -0.030 0.000 0.934 331 D HN 0.467 nan 8.370 nan 0.000 0.475 332 S N -0.369 115.321 115.700 -0.017 0.000 2.555 332 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 332 S C 0.673 175.273 174.600 0.000 0.000 0.978 332 S CA -0.151 58.044 58.200 -0.007 0.000 0.934 332 S CB -0.040 63.151 63.200 -0.015 0.000 0.766 332 S HN 0.144 nan 8.310 nan 0.000 0.533 333 L N 1.606 122.830 121.223 0.002 0.000 2.349 333 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 333 L C -0.816 176.085 176.870 0.052 0.000 0.996 333 L CA -1.141 53.711 54.840 0.019 0.000 0.825 333 L CB 1.515 43.571 42.059 -0.005 0.000 1.243 333 L HN 0.352 nan 8.230 nan 0.000 0.412 334 I N 2.231 122.865 120.570 0.106 0.000 3.457 334 I HA 0.991 5.161 4.170 -0.000 0.000 0.307 334 I C -0.361 175.848 176.117 0.153 0.000 1.138 334 I CA -0.906 60.453 61.300 0.098 0.000 0.974 334 I CB 1.490 39.525 38.000 0.059 0.000 1.324 334 I HN 0.609 nan 8.210 nan 0.000 0.485 335 A N 1.769 124.616 122.820 0.045 0.000 2.290 335 A HA 0.830 5.150 4.320 -0.000 0.000 0.310 335 A C -2.197 175.323 177.584 -0.108 0.000 1.202 335 A CA -1.273 50.726 52.037 -0.063 0.000 0.837 335 A CB -0.660 18.309 19.000 -0.052 0.000 1.139 335 A HN 0.695 nan 8.150 nan 0.000 0.509 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.007 63.100 -0.155 0.000 0.800 336 P CB 0.000 31.553 31.700 -0.244 0.000 0.726