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 2wfo_1_A DATA FIRST_RESID 87 DATA SEQUENCE ELPSLcMLNN SFYYMKGGAN IFLIRVSDVS VLMKEYDVSV YEPEDLGNcL DATA SEQUENCE NKSDSSWAIH WFSIALGHDW LMDPPMLcRN KTKKEGSNIQ FNISKADESR DATA SEQUENCE VYGKKIRNGM RHLFRGFYDP cEEGKVcYVT INQcGDPSSF EYcGTNYLSK DATA SEQUENCE cQF 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 87 E HA 0.000 nan 4.350 nan 0.000 0.291 87 E C 0.000 176.591 176.600 -0.014 0.000 1.382 87 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 87 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 88 L N 3.488 124.683 121.223 -0.045 0.000 2.357 88 L HA 0.494 4.833 4.340 -0.001 0.000 0.273 88 L C -2.017 174.684 176.870 -0.282 0.000 1.080 88 L CA -1.826 52.883 54.840 -0.219 0.000 0.803 88 L CB 0.637 42.600 42.059 -0.160 0.000 1.174 88 L HN 0.008 nan 8.230 nan 0.000 0.443 89 P HA 0.034 nan 4.420 nan 0.000 0.268 89 P C -0.918 176.219 177.300 -0.271 0.000 1.208 89 P CA 0.014 62.835 63.100 -0.465 0.000 0.777 89 P CB 0.518 31.768 31.700 -0.750 0.000 0.875 90 S N 1.229 116.860 115.700 -0.114 0.000 2.554 90 S HA 0.503 4.972 4.470 -0.001 0.000 0.278 90 S C -0.131 174.607 174.600 0.230 0.000 1.242 90 S CA -0.561 57.684 58.200 0.075 0.000 1.051 90 S CB 0.225 63.509 63.200 0.140 0.000 0.986 90 S HN 0.225 nan 8.310 nan 0.000 0.502 91 L N 1.764 123.205 121.223 0.363 0.000 2.362 91 L HA 0.701 5.041 4.340 -0.001 0.000 0.271 91 L C -0.605 176.623 176.870 0.597 0.000 1.002 91 L CA -0.704 54.434 54.840 0.496 0.000 0.818 91 L CB 1.835 44.059 42.059 0.275 0.000 1.298 91 L HN 0.706 nan 8.230 nan 0.000 0.420 92 c N 4.356 123.383 118.600 0.713 0.000 2.609 92 c HA 0.656 5.225 4.570 -0.001 0.000 0.313 92 c C -0.433 173.940 174.090 0.473 0.000 1.175 92 c CA -0.681 55.922 56.329 0.456 0.000 1.434 92 c CB 1.638 44.240 42.510 0.153 0.000 2.005 92 c HN 0.926 nan 8.230 nan 0.000 0.471 93 M N 5.975 125.757 119.600 0.303 0.000 2.167 93 M HA 0.402 4.882 4.480 -0.001 0.000 0.333 93 M C -0.418 175.862 176.300 -0.033 0.000 1.030 93 M CA -0.629 54.674 55.300 0.006 0.000 0.963 93 M CB 1.458 34.120 32.600 0.103 0.000 1.589 93 M HN 0.887 nan 8.290 nan 0.000 0.431 94 L N 4.870 126.030 121.223 -0.106 0.000 2.145 94 L HA 0.295 4.635 4.340 -0.001 0.000 0.201 94 L C 0.169 176.981 176.870 -0.098 0.000 1.075 94 L CA 1.542 56.379 54.840 -0.005 0.000 0.773 94 L CB -0.029 42.135 42.059 0.174 0.000 0.936 94 L HN 0.973 nan 8.230 nan 0.000 0.451 95 N N -4.193 114.369 118.700 -0.229 0.000 3.449 95 N HA 0.061 4.801 4.740 -0.001 0.000 0.312 95 N C -0.021 175.315 175.510 -0.289 0.000 1.557 95 N CA -0.173 52.770 53.050 -0.179 0.000 0.864 95 N CB -0.227 38.187 38.487 -0.122 0.000 1.799 95 N HN -0.190 nan 8.380 nan 0.000 0.554 96 N N -1.399 117.208 118.700 -0.155 0.000 2.381 96 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 96 N C 0.710 176.201 175.510 -0.033 0.000 1.025 96 N CA 1.668 54.619 53.050 -0.165 0.000 0.888 96 N CB 0.059 38.279 38.487 -0.445 0.000 0.965 96 N HN 0.572 nan 8.380 nan 0.000 0.438 97 S N -2.026 113.658 115.700 -0.026 0.000 2.505 97 S HA 0.246 4.715 4.470 -0.001 0.000 0.216 97 S C -0.023 174.666 174.600 0.149 0.000 1.018 97 S CA -0.429 57.860 58.200 0.148 0.000 0.911 97 S CB 0.104 63.414 63.200 0.184 0.000 0.818 97 S HN 0.005 nan 8.310 nan 0.000 0.497 98 F N 1.792 121.473 119.950 -0.448 0.000 2.467 98 F HA 0.696 5.222 4.527 -0.001 0.000 0.336 98 F C -0.679 174.630 175.800 -0.819 0.000 1.123 98 F CA -1.602 56.108 58.000 -0.484 0.000 0.964 98 F CB 1.296 40.091 39.000 -0.341 0.000 1.136 98 F HN 0.049 nan 8.300 nan 0.000 0.447 99 Y N 1.853 121.916 120.300 -0.396 0.000 2.609 99 Y HA 0.652 5.201 4.550 -0.001 0.000 0.342 99 Y C -1.251 174.367 175.900 -0.469 0.000 1.058 99 Y CA -1.448 56.428 58.100 -0.372 0.000 1.055 99 Y CB 2.084 40.172 38.460 -0.620 0.000 1.292 99 Y HN 0.400 nan 8.280 nan 0.000 0.476 100 Y N 1.124 121.584 120.300 0.267 0.000 2.524 100 Y HA 0.613 5.162 4.550 -0.001 0.000 0.347 100 Y C -0.578 175.561 175.900 0.397 0.000 1.005 100 Y CA -1.116 57.173 58.100 0.316 0.000 1.025 100 Y CB 2.514 41.233 38.460 0.431 0.000 1.275 100 Y HN 0.492 nan 8.280 nan 0.000 0.460 101 M N 3.149 122.983 119.600 0.391 0.000 2.326 101 M HA 0.499 4.978 4.480 -0.001 0.000 0.306 101 M C -1.758 174.570 176.300 0.047 0.000 1.054 101 M CA -0.688 54.739 55.300 0.212 0.000 0.922 101 M CB 1.694 34.308 32.600 0.024 0.000 1.632 101 M HN 0.715 nan 8.290 nan 0.000 0.436 102 K N 3.047 123.282 120.400 -0.276 0.000 2.307 102 K HA 0.685 5.004 4.320 -0.001 0.000 0.263 102 K C -0.869 175.616 176.600 -0.190 0.000 0.973 102 K CA -0.444 55.591 56.287 -0.420 0.000 0.846 102 K CB 1.643 33.534 32.500 -1.015 0.000 1.100 102 K HN 0.865 nan 8.250 nan 0.000 0.438 103 G N 2.803 111.576 108.800 -0.045 0.000 2.728 103 G HA2 0.522 4.482 3.960 -0.001 0.000 0.296 103 G HA3 0.522 4.482 3.960 -0.001 0.000 0.296 103 G C 0.317 175.331 174.900 0.190 0.000 1.401 103 G CA -0.067 45.052 45.100 0.031 0.000 1.007 103 G HN 0.944 nan 8.290 nan 0.000 0.527 104 G N 1.907 110.834 108.800 0.212 0.000 2.596 104 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.304 104 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.304 104 G C 1.538 176.462 174.900 0.040 0.000 1.189 104 G CA 1.129 46.315 45.100 0.145 0.000 0.986 104 G HN 1.832 nan 8.290 nan 0.000 0.548 105 A N 0.139 122.981 122.820 0.036 0.000 2.178 105 A HA 0.338 4.658 4.320 -0.001 0.000 0.211 105 A C 1.054 178.594 177.584 -0.074 0.000 1.157 105 A CA 1.057 53.084 52.037 -0.017 0.000 0.780 105 A CB -0.161 18.836 19.000 -0.004 0.000 0.828 105 A HN 0.578 nan 8.150 nan 0.000 0.476 106 N N 0.230 118.879 118.700 -0.086 0.000 2.498 106 N HA 0.515 5.254 4.740 -0.001 0.000 0.287 106 N C -0.887 174.381 175.510 -0.403 0.000 1.097 106 N CA 0.145 53.031 53.050 -0.273 0.000 0.973 106 N CB 1.392 39.717 38.487 -0.271 0.000 1.153 106 N HN 0.221 nan 8.380 nan 0.000 0.472 107 I N 1.606 121.841 120.570 -0.558 0.000 2.509 107 I HA 0.433 4.603 4.170 -0.001 0.000 0.293 107 I C -0.940 174.826 176.117 -0.584 0.000 1.020 107 I CA -0.718 60.346 61.300 -0.392 0.000 1.088 107 I CB 1.262 39.176 38.000 -0.143 0.000 1.267 107 I HN 0.215 nan 8.210 nan 0.000 0.430 108 F N 5.315 125.286 119.950 0.034 0.000 2.507 108 F HA 0.449 4.976 4.527 -0.001 0.000 0.325 108 F C -0.295 175.530 175.800 0.041 0.000 1.116 108 F CA -0.869 57.137 58.000 0.009 0.000 0.930 108 F CB 1.808 40.755 39.000 -0.088 0.000 1.146 108 F HN 0.203 nan 8.300 nan 0.000 0.447 109 L N 4.965 126.261 121.223 0.121 0.000 2.290 109 L HA 0.575 4.914 4.340 -0.001 0.000 0.284 109 L C -0.891 175.852 176.870 -0.212 0.000 1.078 109 L CA 0.009 54.743 54.840 -0.176 0.000 0.815 109 L CB 0.152 42.129 42.059 -0.137 0.000 1.162 109 L HN 0.484 nan 8.230 nan 0.000 0.435 110 I N 6.018 126.387 120.570 -0.335 0.000 2.418 110 I HA 0.493 4.662 4.170 -0.001 0.000 0.287 110 I C -0.204 175.757 176.117 -0.260 0.000 1.008 110 I CA -0.551 60.615 61.300 -0.223 0.000 1.104 110 I CB 1.196 39.077 38.000 -0.198 0.000 1.264 110 I HN 0.591 nan 8.210 nan 0.000 0.438 111 R N 4.725 125.086 120.500 -0.232 0.000 2.686 111 R HA 0.716 5.055 4.340 -0.001 0.000 0.286 111 R C -1.293 174.978 176.300 -0.049 0.000 0.969 111 R CA -0.945 55.006 56.100 -0.248 0.000 0.898 111 R CB 2.953 32.970 30.300 -0.473 0.000 1.183 111 R HN 0.280 nan 8.270 nan 0.000 0.456 112 V N 2.213 122.151 119.914 0.041 0.000 2.370 112 V HA 0.467 4.586 4.120 -0.001 0.000 0.279 112 V C -0.008 176.144 176.094 0.096 0.000 1.029 112 V CA -0.307 62.049 62.300 0.093 0.000 0.870 112 V CB 1.127 33.051 31.823 0.169 0.000 0.984 112 V HN 0.987 nan 8.190 nan 0.000 0.451 113 S N 2.103 117.877 115.700 0.123 0.000 2.656 113 S HA 0.504 4.973 4.470 -0.001 0.000 0.273 113 S C -0.505 174.211 174.600 0.194 0.000 1.168 113 S CA -0.340 57.938 58.200 0.130 0.000 0.817 113 S CB 2.272 65.529 63.200 0.095 0.000 1.146 113 S HN 0.737 nan 8.310 nan 0.000 0.475 114 D N 0.178 120.678 120.400 0.168 0.000 2.501 114 D HA 0.322 4.961 4.640 -0.001 0.000 0.226 114 D C -0.261 176.185 176.300 0.243 0.000 1.198 114 D CA -0.186 53.924 54.000 0.183 0.000 0.830 114 D CB 0.214 41.071 40.800 0.095 0.000 1.014 114 D HN 0.331 nan 8.370 nan 0.000 0.496 115 V N -0.005 120.052 119.914 0.239 0.000 2.760 115 V HA 0.573 4.692 4.120 -0.001 0.000 0.309 115 V C -0.664 175.382 176.094 -0.081 0.000 1.077 115 V CA -0.861 61.511 62.300 0.119 0.000 0.910 115 V CB 1.896 33.748 31.823 0.048 0.000 1.008 115 V HN 0.181 nan 8.190 nan 0.000 0.424 116 S N 2.016 117.564 115.700 -0.253 0.000 2.536 116 S HA 0.638 5.108 4.470 -0.001 0.000 0.287 116 S C 0.065 174.536 174.600 -0.216 0.000 1.101 116 S CA -0.131 57.780 58.200 -0.482 0.000 0.950 116 S CB 1.971 64.538 63.200 -1.055 0.000 1.056 116 S HN 1.140 nan 8.310 nan 0.000 0.481 117 V N 2.885 122.705 119.914 -0.158 0.000 3.319 117 V HA 0.527 4.646 4.120 -0.001 0.000 0.317 117 V C -0.019 176.039 176.094 -0.060 0.000 1.411 117 V CA -0.182 62.070 62.300 -0.081 0.000 1.112 117 V CB -0.765 31.035 31.823 -0.039 0.000 1.031 117 V HN 0.629 nan 8.190 nan 0.000 0.448 118 L N 1.583 122.750 121.223 -0.093 0.000 2.399 118 L HA 0.741 5.081 4.340 -0.001 0.000 0.265 118 L C -0.199 176.663 176.870 -0.014 0.000 1.089 118 L CA -0.381 54.437 54.840 -0.036 0.000 0.802 118 L CB 1.624 43.643 42.059 -0.067 0.000 1.180 118 L HN 0.320 nan 8.230 nan 0.000 0.454 119 M N 2.252 121.884 119.600 0.053 0.000 2.277 119 M HA 0.342 4.821 4.480 -0.001 0.000 0.282 119 M C -1.175 175.173 176.300 0.082 0.000 1.074 119 M CA -0.530 54.808 55.300 0.064 0.000 0.954 119 M CB 1.545 34.183 32.600 0.064 0.000 1.672 119 M HN 0.260 nan 8.290 nan 0.000 0.471 120 K N 3.371 123.800 120.400 0.047 0.000 2.436 120 K HA 0.138 4.457 4.320 -0.001 0.000 0.275 120 K C -0.061 176.575 176.600 0.060 0.000 0.999 120 K CA 0.438 56.744 56.287 0.033 0.000 0.980 120 K CB 0.320 32.833 32.500 0.021 0.000 0.919 120 K HN 0.785 nan 8.250 nan 0.000 0.484 121 E N -0.067 120.163 120.200 0.049 0.000 3.673 121 E HA -0.295 4.055 4.350 -0.001 0.000 0.309 121 E C 0.211 176.872 176.600 0.103 0.000 0.819 121 E CA 1.497 57.934 56.400 0.063 0.000 1.111 121 E CB -1.753 27.986 29.700 0.065 0.000 1.561 121 E HN 0.825 nan 8.360 nan 0.000 0.450 122 Y N 0.600 120.898 120.300 -0.004 0.000 2.678 122 Y HA 0.209 4.758 4.550 -0.001 0.000 0.274 122 Y C 0.979 176.873 175.900 -0.011 0.000 1.114 122 Y CA 0.582 58.679 58.100 -0.005 0.000 1.274 122 Y CB 0.528 38.984 38.460 -0.007 0.000 1.438 122 Y HN -0.132 nan 8.280 nan 0.000 0.493 123 D N 0.340 120.712 120.400 -0.047 0.000 2.447 123 D HA 0.237 4.876 4.640 -0.001 0.000 0.265 123 D C -0.688 175.540 176.300 -0.120 0.000 1.250 123 D CA -0.068 53.860 54.000 -0.120 0.000 1.046 123 D CB 1.413 42.220 40.800 0.011 0.000 1.095 123 D HN -0.108 nan 8.370 nan 0.000 0.555 124 V N 0.825 120.670 119.914 -0.114 0.000 2.498 124 V HA 0.124 4.244 4.120 -0.001 0.000 0.279 124 V C 0.403 176.399 176.094 -0.163 0.000 1.048 124 V CA -0.244 61.988 62.300 -0.113 0.000 0.967 124 V CB 1.372 33.143 31.823 -0.088 0.000 0.988 124 V HN 0.351 nan 8.190 nan 0.000 0.473 125 S N 3.505 119.059 115.700 -0.243 0.000 2.475 125 S HA 0.360 4.829 4.470 -0.001 0.000 0.281 125 S C -0.022 174.220 174.600 -0.598 0.000 1.198 125 S CA -0.475 57.430 58.200 -0.492 0.000 1.063 125 S CB 1.352 64.109 63.200 -0.738 0.000 0.972 125 S HN 0.488 nan 8.310 nan 0.000 0.486 126 V N 5.924 125.584 119.914 -0.424 0.000 2.221 126 V HA 0.135 4.254 4.120 -0.001 0.000 0.258 126 V C -0.032 176.044 176.094 -0.029 0.000 1.179 126 V CA -0.201 62.005 62.300 -0.157 0.000 1.022 126 V CB -1.071 30.719 31.823 -0.054 0.000 1.228 126 V HN 0.882 nan 8.190 nan 0.000 0.487 127 Y N 1.481 121.886 120.300 0.176 0.000 2.220 127 Y HA 0.067 4.616 4.550 -0.001 0.000 0.291 127 Y C 1.303 177.440 175.900 0.394 0.000 1.129 127 Y CA 0.638 58.859 58.100 0.201 0.000 1.161 127 Y CB 0.273 38.802 38.460 0.115 0.000 0.997 127 Y HN 0.464 nan 8.280 nan 0.000 0.522 128 E N -1.166 119.342 120.200 0.512 0.000 2.336 128 E HA 0.206 4.555 4.350 -0.001 0.000 0.267 128 E C -2.109 174.487 176.600 -0.008 0.000 0.906 128 E CA -2.171 54.420 56.400 0.319 0.000 0.781 128 E CB 1.898 31.684 29.700 0.143 0.000 1.261 128 E HN -0.232 nan 8.360 nan 0.000 0.436 129 P HA -0.188 nan 4.420 nan 0.000 0.216 129 P C 0.361 177.484 177.300 -0.294 0.000 1.150 129 P CA 1.316 63.897 63.100 -0.865 0.000 0.843 129 P CB 0.269 31.426 31.700 -0.904 0.000 0.787 130 E N -1.032 119.064 120.200 -0.173 0.000 2.418 130 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 130 E C 1.408 178.005 176.600 -0.004 0.000 1.026 130 E CA 0.613 56.967 56.400 -0.077 0.000 0.862 130 E CB -0.866 28.795 29.700 -0.065 0.000 0.799 130 E HN 0.287 nan 8.360 nan 0.000 0.518 131 D N 0.190 120.614 120.400 0.040 0.000 2.309 131 D HA -0.114 4.526 4.640 -0.001 0.000 0.212 131 D C 1.562 177.899 176.300 0.062 0.000 0.968 131 D CA 0.532 54.578 54.000 0.076 0.000 0.882 131 D CB 0.016 40.895 40.800 0.132 0.000 0.918 131 D HN 0.263 nan 8.370 nan 0.000 0.503 132 L N 0.459 121.722 121.223 0.067 0.000 2.265 132 L HA -0.090 4.250 4.340 -0.001 0.000 0.215 132 L C 2.464 179.361 176.870 0.046 0.000 1.117 132 L CA 1.000 55.880 54.840 0.067 0.000 0.782 132 L CB -0.451 41.661 42.059 0.088 0.000 0.914 132 L HN 0.069 nan 8.230 nan 0.000 0.441 133 G N -0.399 108.423 108.800 0.036 0.000 2.498 133 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 133 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 133 G C 1.292 176.208 174.900 0.027 0.000 1.119 133 G CA 0.408 45.528 45.100 0.033 0.000 0.766 133 G HN 0.362 nan 8.290 nan 0.000 0.552 134 N N -0.427 118.286 118.700 0.023 0.000 2.398 134 N HA 0.004 4.744 4.740 -0.001 0.000 0.188 134 N C 1.383 176.896 175.510 0.005 0.000 1.122 134 N CA 0.260 53.317 53.050 0.011 0.000 0.866 134 N CB 0.176 38.668 38.487 0.007 0.000 0.970 134 N HN 0.282 nan 8.380 nan 0.000 0.462 135 c N -0.110 118.499 118.600 0.014 0.000 2.865 135 c HA 0.398 4.967 4.570 -0.001 0.000 0.280 135 c C 0.774 174.882 174.090 0.031 0.000 1.255 135 c CA -0.316 56.020 56.329 0.011 0.000 1.705 135 c CB -0.260 42.255 42.510 0.007 0.000 2.080 135 c HN 0.151 nan 8.230 nan 0.000 0.591 136 L N 1.064 122.314 121.223 0.044 0.000 2.436 136 L HA 0.412 4.751 4.340 -0.001 0.000 0.268 136 L C 0.319 177.220 176.870 0.052 0.000 0.974 136 L CA -0.251 54.629 54.840 0.067 0.000 0.826 136 L CB 1.298 43.418 42.059 0.101 0.000 1.291 136 L HN -0.144 nan 8.230 nan 0.000 0.406 137 N N 0.845 119.571 118.700 0.044 0.000 2.354 137 N HA 0.002 4.741 4.740 -0.001 0.000 0.179 137 N C -0.020 175.512 175.510 0.037 0.000 1.021 137 N CA 0.860 53.928 53.050 0.031 0.000 0.887 137 N CB 0.256 38.753 38.487 0.016 0.000 0.974 137 N HN 0.485 nan 8.380 nan 0.000 0.437 138 K N 0.290 120.722 120.400 0.053 0.000 2.227 138 K HA 0.250 4.570 4.320 -0.001 0.000 0.280 138 K C 0.869 177.518 176.600 0.083 0.000 1.041 138 K CA -0.213 56.110 56.287 0.060 0.000 0.905 138 K CB 1.312 33.849 32.500 0.062 0.000 1.068 138 K HN -0.115 nan 8.250 nan 0.000 0.470 139 S N 1.928 117.671 115.700 0.072 0.000 2.399 139 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 139 S C 1.137 175.814 174.600 0.129 0.000 1.022 139 S CA 1.652 59.901 58.200 0.082 0.000 0.983 139 S CB -0.164 63.070 63.200 0.057 0.000 0.803 139 S HN 0.784 nan 8.310 nan 0.000 0.480 140 D N 0.471 120.959 120.400 0.147 0.000 2.336 140 D HA 0.114 4.753 4.640 -0.001 0.000 0.229 140 D C 1.156 177.654 176.300 0.330 0.000 1.061 140 D CA 0.250 54.391 54.000 0.235 0.000 0.875 140 D CB -0.250 40.660 40.800 0.183 0.000 0.904 140 D HN 0.165 nan 8.370 nan 0.000 0.525 141 S N -0.724 115.127 115.700 0.251 0.000 2.470 141 S HA 0.011 4.480 4.470 -0.001 0.000 0.222 141 S C 1.872 176.543 174.600 0.117 0.000 1.024 141 S CA 0.022 58.389 58.200 0.278 0.000 0.931 141 S CB 0.121 63.530 63.200 0.348 0.000 0.791 141 S HN 0.222 nan 8.310 nan 0.000 0.513 142 S N 1.679 117.464 115.700 0.142 0.000 2.382 142 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 142 S C 1.671 176.344 174.600 0.121 0.000 1.027 142 S CA 1.212 59.472 58.200 0.099 0.000 0.991 142 S CB -0.339 62.919 63.200 0.097 0.000 0.823 142 S HN 0.869 nan 8.310 nan 0.000 0.469 143 W N 2.262 123.614 121.300 0.087 0.000 2.363 143 W HA -0.024 4.636 4.660 -0.001 0.000 0.296 143 W C 1.974 178.620 176.519 0.213 0.000 1.212 143 W CA 1.010 58.429 57.345 0.124 0.000 1.260 143 W CB -1.106 28.403 29.460 0.081 0.000 1.131 143 W HN 0.286 nan 8.180 nan 0.000 0.530 144 A N 1.715 123.873 122.820 -1.104 0.000 1.898 144 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 144 A C 2.098 179.448 177.584 -0.390 0.000 1.181 144 A CA 1.935 53.303 52.037 -1.115 0.000 0.620 144 A CB -0.846 17.562 19.000 -0.987 0.000 0.819 144 A HN 0.202 nan 8.150 nan 0.000 0.442 145 I N -0.217 120.143 120.570 -0.351 0.000 2.226 145 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 145 I C 2.374 178.597 176.117 0.177 0.000 1.100 145 I CA 1.744 62.969 61.300 -0.124 0.000 1.374 145 I CB -1.641 36.274 38.000 -0.140 0.000 1.057 145 I HN 0.563 nan 8.210 nan 0.000 0.413 146 H N -0.400 118.744 119.070 0.123 0.000 2.321 146 H HA -0.283 4.272 4.556 -0.001 0.000 0.300 146 H C 2.294 177.783 175.328 0.267 0.000 1.087 146 H CA 2.401 58.588 56.048 0.232 0.000 1.319 146 H CB -0.356 29.469 29.762 0.105 0.000 1.379 146 H HN 0.420 nan 8.280 nan 0.000 0.501 147 W N 0.901 122.257 121.300 0.094 0.000 2.318 147 W HA -0.293 4.367 4.660 -0.001 0.000 0.313 147 W C 2.344 178.880 176.519 0.027 0.000 1.221 147 W CA 2.213 59.596 57.345 0.063 0.000 1.266 147 W CB -0.930 28.550 29.460 0.035 0.000 1.150 147 W HN 0.167 nan 8.180 nan 0.000 0.496 148 F N 1.808 121.776 119.950 0.030 0.000 2.146 148 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 148 F C 2.865 178.504 175.800 -0.269 0.000 1.096 148 F CA 2.365 60.271 58.000 -0.157 0.000 1.275 148 F CB -1.107 37.907 39.000 0.024 0.000 1.008 148 F HN -0.019 nan 8.300 nan 0.000 0.480 149 S N 0.753 116.407 115.700 -0.077 0.000 2.359 149 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 149 S C 2.112 176.590 174.600 -0.202 0.000 1.035 149 S CA 1.552 59.711 58.200 -0.068 0.000 1.018 149 S CB -1.054 62.284 63.200 0.230 0.000 0.876 149 S HN 0.331 nan 8.310 nan 0.000 0.448 150 I N 2.986 123.407 120.570 -0.247 0.000 2.226 150 I HA -0.066 4.103 4.170 -0.001 0.000 0.245 150 I C 3.109 178.975 176.117 -0.419 0.000 1.100 150 I CA 1.235 62.380 61.300 -0.259 0.000 1.374 150 I CB -2.010 35.831 38.000 -0.264 0.000 1.057 150 I HN 0.460 nan 8.210 nan 0.000 0.413 151 A N 0.789 123.196 122.820 -0.687 0.000 1.972 151 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 151 A C 2.343 179.566 177.584 -0.602 0.000 1.169 151 A CA 1.244 52.837 52.037 -0.741 0.000 0.635 151 A CB -0.780 17.542 19.000 -1.130 0.000 0.810 151 A HN 0.430 nan 8.150 nan 0.000 0.446 152 L N -1.786 119.019 121.223 -0.696 0.000 2.376 152 L HA 0.099 4.438 4.340 -0.001 0.000 0.219 152 L C 1.768 178.361 176.870 -0.461 0.000 1.133 152 L CA 0.730 55.168 54.840 -0.669 0.000 0.816 152 L CB -0.213 41.276 42.059 -0.949 0.000 0.933 152 L HN 0.624 nan 8.230 nan 0.000 0.449 153 G N -1.150 107.440 108.800 -0.349 0.000 2.163 153 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.213 153 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.213 153 G C 0.126 174.943 174.900 -0.137 0.000 0.991 153 G CA -0.128 44.830 45.100 -0.236 0.000 0.653 153 G HN 0.460 nan 8.290 nan 0.000 0.518 154 H N 1.431 120.382 119.070 -0.197 0.000 3.004 154 H HA 0.444 4.999 4.556 -0.001 0.000 0.316 154 H C -0.252 175.011 175.328 -0.108 0.000 1.014 154 H CA 0.620 56.607 56.048 -0.102 0.000 1.454 154 H CB 0.809 30.475 29.762 -0.159 0.000 1.472 154 H HN 0.103 nan 8.280 nan 0.000 0.571 155 D N 4.517 124.608 120.400 -0.516 0.000 2.396 155 D HA -0.033 4.606 4.640 -0.001 0.000 0.225 155 D C 0.126 176.156 176.300 -0.449 0.000 1.121 155 D CA -0.398 53.419 54.000 -0.305 0.000 0.853 155 D CB 0.187 40.885 40.800 -0.169 0.000 1.043 155 D HN 0.680 nan 8.370 nan 0.000 0.500 156 W N 3.077 124.299 121.300 -0.130 0.000 2.374 156 W HA -0.123 4.537 4.660 -0.001 0.000 0.288 156 W C 2.084 178.610 176.519 0.013 0.000 1.218 156 W CA 0.065 57.431 57.345 0.035 0.000 1.245 156 W CB -0.099 29.465 29.460 0.174 0.000 1.126 156 W HN 0.437 nan 8.180 nan 0.000 0.545 157 L N -0.390 120.943 121.223 0.185 0.000 2.072 157 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 157 L C 1.943 178.832 176.870 0.032 0.000 1.079 157 L CA 2.042 56.949 54.840 0.111 0.000 0.752 157 L CB -0.398 41.709 42.059 0.080 0.000 0.906 157 L HN -0.032 nan 8.230 nan 0.000 0.436 158 M N -1.957 117.618 119.600 -0.042 0.000 2.449 158 M HA 0.150 4.630 4.480 -0.001 0.000 0.262 158 M C -0.156 176.065 176.300 -0.133 0.000 1.152 158 M CA -0.202 55.058 55.300 -0.067 0.000 1.104 158 M CB 0.411 32.979 32.600 -0.054 0.000 1.416 158 M HN 0.009 nan 8.290 nan 0.000 0.519 159 D N 1.528 121.774 120.400 -0.256 0.000 2.354 159 D HA 0.264 4.903 4.640 -0.001 0.000 0.247 159 D C -2.271 173.812 176.300 -0.360 0.000 1.138 159 D CA -1.279 52.493 54.000 -0.379 0.000 0.958 159 D CB 0.393 40.856 40.800 -0.562 0.000 1.144 159 D HN -0.075 nan 8.370 nan 0.000 0.458 160 P HA 0.130 nan 4.420 nan 0.000 0.264 160 P C -2.451 174.694 177.300 -0.258 0.000 1.193 160 P CA -0.688 62.196 63.100 -0.359 0.000 0.763 160 P CB -0.304 31.111 31.700 -0.476 0.000 0.810 161 P HA 0.107 nan 4.420 nan 0.000 0.268 161 P C 0.016 177.131 177.300 -0.307 0.000 1.205 161 P CA 0.190 63.157 63.100 -0.222 0.000 0.771 161 P CB 0.316 31.832 31.700 -0.307 0.000 0.858 162 M N 1.735 121.062 119.600 -0.455 0.000 2.240 162 M HA 0.102 4.581 4.480 -0.001 0.000 0.317 162 M C 0.300 176.398 176.300 -0.336 0.000 1.087 162 M CA 0.753 55.748 55.300 -0.508 0.000 1.176 162 M CB -0.103 32.029 32.600 -0.780 0.000 1.439 162 M HN 0.157 nan 8.290 nan 0.000 0.452 163 L N 1.655 122.722 121.223 -0.260 0.000 2.325 163 L HA 0.690 5.030 4.340 -0.001 0.000 0.278 163 L C -0.673 176.100 176.870 -0.162 0.000 1.023 163 L CA -0.788 53.943 54.840 -0.182 0.000 0.811 163 L CB 1.595 43.585 42.059 -0.114 0.000 1.249 163 L HN 0.953 nan 8.230 nan 0.000 0.431 164 c N 1.200 119.725 118.600 -0.125 0.000 3.090 164 c HA 0.576 5.145 4.570 -0.001 0.000 0.305 164 c C -0.227 173.828 174.090 -0.059 0.000 1.292 164 c CA -1.244 55.033 56.329 -0.086 0.000 1.482 164 c CB 1.997 44.460 42.510 -0.077 0.000 1.897 164 c HN 0.958 nan 8.230 nan 0.000 0.469 165 R N 2.235 122.715 120.500 -0.033 0.000 2.389 165 R HA 0.213 4.553 4.340 -0.001 0.000 0.295 165 R C 0.251 176.534 176.300 -0.028 0.000 1.075 165 R CA -0.031 56.057 56.100 -0.019 0.000 1.005 165 R CB 0.404 30.708 30.300 0.007 0.000 0.987 165 R HN 0.869 nan 8.270 nan 0.000 0.452 166 N N 3.043 121.715 118.700 -0.047 0.000 2.412 166 N HA -0.111 4.629 4.740 -0.001 0.000 0.254 166 N C 0.608 176.106 175.510 -0.021 0.000 1.232 166 N CA 0.452 53.475 53.050 -0.044 0.000 0.880 166 N CB 0.947 39.390 38.487 -0.073 0.000 1.076 166 N HN 0.686 nan 8.380 nan 0.000 0.458 167 K N 0.856 121.250 120.400 -0.011 0.000 2.360 167 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 167 K C 1.159 177.757 176.600 -0.004 0.000 1.046 167 K CA 1.575 57.861 56.287 -0.001 0.000 0.945 167 K CB -0.396 32.109 32.500 0.008 0.000 0.750 167 K HN 0.615 nan 8.250 nan 0.000 0.464 168 T N -0.935 113.613 114.554 -0.010 0.000 3.113 168 T HA 0.018 4.367 4.350 -0.001 0.000 0.263 168 T C 0.409 175.105 174.700 -0.005 0.000 1.143 168 T CA 0.055 62.150 62.100 -0.009 0.000 1.090 168 T CB -0.071 68.789 68.868 -0.013 0.000 0.922 168 T HN 0.048 nan 8.240 nan 0.000 0.521 169 K N 1.997 122.395 120.400 -0.004 0.000 2.248 169 K HA 0.293 4.613 4.320 -0.001 0.000 0.281 169 K C 0.729 177.329 176.600 -0.000 0.000 1.054 169 K CA -0.501 55.788 56.287 0.005 0.000 0.903 169 K CB 1.467 33.977 32.500 0.016 0.000 1.077 169 K HN 0.073 nan 8.250 nan 0.000 0.474 170 K N 1.852 122.251 120.400 -0.003 0.000 2.281 170 K HA -0.198 4.121 4.320 -0.001 0.000 0.203 170 K C 1.558 178.142 176.600 -0.027 0.000 1.046 170 K CA 1.036 57.315 56.287 -0.015 0.000 0.938 170 K CB 0.245 32.737 32.500 -0.014 0.000 0.737 170 K HN 0.646 nan 8.250 nan 0.000 0.458 171 E N 0.472 120.662 120.200 -0.016 0.000 2.153 171 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 171 E C 0.405 176.976 176.600 -0.048 0.000 0.988 171 E CA 0.833 57.215 56.400 -0.029 0.000 0.811 171 E CB 0.168 29.873 29.700 0.009 0.000 0.746 171 E HN 0.322 nan 8.360 nan 0.000 0.466 172 G N -0.117 108.668 108.800 -0.025 0.000 2.459 172 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.685 172 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.685 172 G C -0.514 174.388 174.900 0.003 0.000 1.303 172 G CA -0.403 44.683 45.100 -0.024 0.000 0.907 172 G HN 0.403 nan 8.290 nan 0.000 0.632 173 S N 0.107 115.816 115.700 0.015 0.000 2.558 173 S HA 0.448 4.917 4.470 -0.001 0.000 0.291 173 S C 0.279 174.900 174.600 0.036 0.000 1.306 173 S CA 0.455 58.675 58.200 0.033 0.000 1.056 173 S CB 1.452 64.692 63.200 0.067 0.000 0.836 173 S HN 1.850 nan 8.310 nan 0.000 0.504 174 N N 1.782 120.496 118.700 0.023 0.000 2.699 174 N HA 0.309 5.048 4.740 -0.001 0.000 0.271 174 N C -1.821 173.680 175.510 -0.016 0.000 1.216 174 N CA -0.361 52.697 53.050 0.012 0.000 0.844 174 N CB 0.541 39.034 38.487 0.010 0.000 1.462 174 N HN 0.750 nan 8.380 nan 0.000 0.555 175 I N 2.108 122.668 120.570 -0.016 0.000 2.378 175 I HA 0.381 4.550 4.170 -0.001 0.000 0.291 175 I C -0.115 175.955 176.117 -0.077 0.000 0.992 175 I CA -0.476 60.782 61.300 -0.071 0.000 1.154 175 I CB 1.824 39.787 38.000 -0.061 0.000 1.315 175 I HN 0.274 nan 8.210 nan 0.000 0.448 176 Q N 5.329 125.030 119.800 -0.166 0.000 2.372 176 Q HA 0.561 4.901 4.340 -0.001 0.000 0.273 176 Q C -1.605 174.265 176.000 -0.216 0.000 1.078 176 Q CA -0.729 55.028 55.803 -0.076 0.000 0.806 176 Q CB 3.161 31.879 28.738 -0.034 0.000 1.332 176 Q HN 0.430 nan 8.270 nan 0.000 0.435 177 F N 1.298 121.290 119.950 0.070 0.000 2.426 177 F HA 0.295 4.821 4.527 -0.001 0.000 0.348 177 F C 0.431 176.346 175.800 0.191 0.000 1.124 177 F CA -0.952 57.108 58.000 0.100 0.000 1.008 177 F CB 1.165 40.177 39.000 0.020 0.000 1.139 177 F HN 0.364 nan 8.300 nan 0.000 0.452 178 N N 4.871 123.792 118.700 0.369 0.000 2.406 178 N HA 0.198 4.937 4.740 -0.001 0.000 0.251 178 N C 0.138 175.743 175.510 0.159 0.000 1.069 178 N CA -0.174 53.010 53.050 0.224 0.000 0.947 178 N CB 0.650 39.251 38.487 0.189 0.000 1.111 178 N HN 0.739 nan 8.380 nan 0.000 0.497 179 I N 0.120 120.677 120.570 -0.023 0.000 3.877 179 I HA 0.340 4.510 4.170 -0.001 0.000 0.332 179 I C -0.133 175.932 176.117 -0.085 0.000 1.525 179 I CA -0.607 60.670 61.300 -0.038 0.000 1.146 179 I CB 0.042 37.994 38.000 -0.080 0.000 1.137 179 I HN 0.050 nan 8.210 nan 0.000 0.424 180 S N 2.119 117.732 115.700 -0.145 0.000 2.558 180 S HA 0.072 4.541 4.470 -0.001 0.000 0.293 180 S C 0.489 175.054 174.600 -0.058 0.000 1.292 180 S CA -0.002 58.112 58.200 -0.143 0.000 1.063 180 S CB 0.378 63.483 63.200 -0.159 0.000 0.831 180 S HN 0.394 nan 8.310 nan 0.000 0.499 181 K N 2.351 122.723 120.400 -0.047 0.000 2.480 181 K HA 0.365 4.684 4.320 -0.001 0.000 0.241 181 K C -0.117 176.473 176.600 -0.016 0.000 1.261 181 K CA -0.116 56.159 56.287 -0.021 0.000 1.193 181 K CB -0.152 32.339 32.500 -0.015 0.000 1.598 181 K HN 0.600 nan 8.250 nan 0.000 0.278 182 A N 0.859 123.672 122.820 -0.012 0.000 2.539 182 A HA 0.271 4.591 4.320 -0.001 0.000 0.296 182 A C -0.217 177.368 177.584 0.002 0.000 1.073 182 A CA -0.786 51.247 52.037 -0.006 0.000 0.700 182 A CB 1.139 20.133 19.000 -0.010 0.000 1.296 182 A HN 0.296 nan 8.150 nan 0.000 0.405 183 D N 0.216 120.618 120.400 0.004 0.000 2.144 183 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 183 D C 1.514 177.819 176.300 0.009 0.000 0.984 183 D CA 1.880 55.884 54.000 0.006 0.000 0.834 183 D CB 0.142 40.944 40.800 0.004 0.000 0.955 183 D HN 0.797 nan 8.370 nan 0.000 0.465 184 E N 0.075 120.280 120.200 0.008 0.000 2.106 184 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 184 E C 1.109 177.717 176.600 0.014 0.000 0.984 184 E CA 1.305 57.709 56.400 0.006 0.000 0.806 184 E CB 0.169 29.872 29.700 0.004 0.000 0.750 184 E HN 0.275 nan 8.360 nan 0.000 0.458 185 S N -0.727 114.989 115.700 0.026 0.000 2.568 185 S HA 0.203 4.672 4.470 -0.001 0.000 0.232 185 S C 1.406 176.054 174.600 0.081 0.000 0.975 185 S CA -0.518 57.723 58.200 0.067 0.000 0.949 185 S CB 0.471 63.713 63.200 0.069 0.000 0.829 185 S HN 0.144 nan 8.310 nan 0.000 0.479 186 R N 1.433 121.959 120.500 0.043 0.000 2.070 186 R HA -0.042 4.298 4.340 -0.001 0.000 0.233 186 R C 1.705 178.025 176.300 0.033 0.000 1.137 186 R CA 1.913 58.030 56.100 0.027 0.000 0.945 186 R CB -0.647 29.662 30.300 0.014 0.000 0.845 186 R HN 0.351 nan 8.270 nan 0.000 0.430 187 V N 0.196 120.137 119.914 0.045 0.000 2.343 187 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 187 V C 2.010 178.138 176.094 0.057 0.000 1.051 187 V CA 1.865 64.188 62.300 0.038 0.000 1.036 187 V CB -0.721 31.124 31.823 0.036 0.000 0.654 187 V HN 0.417 nan 8.190 nan 0.000 0.451 188 Y N 1.922 122.200 120.300 -0.037 0.000 2.145 188 Y HA -0.115 4.434 4.550 -0.001 0.000 0.286 188 Y C 2.339 178.214 175.900 -0.042 0.000 1.145 188 Y CA 1.659 59.734 58.100 -0.042 0.000 1.148 188 Y CB -0.901 37.542 38.460 -0.029 0.000 0.981 188 Y HN 0.190 nan 8.280 nan 0.000 0.507 189 G N 0.040 108.817 108.800 -0.038 0.000 2.422 189 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 189 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 189 G C 1.746 176.556 174.900 -0.150 0.000 1.146 189 G CA 0.937 45.956 45.100 -0.135 0.000 0.769 189 G HN 0.425 nan 8.290 nan 0.000 0.547 190 K N 0.603 120.951 120.400 -0.087 0.000 2.063 190 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 190 K C 2.397 178.931 176.600 -0.109 0.000 1.048 190 K CA 1.674 57.922 56.287 -0.065 0.000 0.928 190 K CB -0.199 32.282 32.500 -0.033 0.000 0.713 190 K HN 0.322 nan 8.250 nan 0.000 0.442 191 K N 0.379 120.679 120.400 -0.165 0.000 2.025 191 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 191 K C 2.017 178.439 176.600 -0.297 0.000 1.049 191 K CA 1.198 57.364 56.287 -0.203 0.000 0.933 191 K CB 0.015 32.397 32.500 -0.197 0.000 0.714 191 K HN 0.079 nan 8.250 nan 0.000 0.438 192 I N 1.562 121.864 120.570 -0.445 0.000 2.226 192 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 192 I C 2.294 178.176 176.117 -0.391 0.000 1.100 192 I CA 1.378 62.367 61.300 -0.518 0.000 1.374 192 I CB -1.021 36.573 38.000 -0.676 0.000 1.057 192 I HN 0.247 nan 8.210 nan 0.000 0.413 193 R N 0.585 120.939 120.500 -0.245 0.000 2.096 193 R HA -0.204 4.136 4.340 -0.001 0.000 0.235 193 R C 2.061 178.338 176.300 -0.038 0.000 1.127 193 R CA 1.682 57.719 56.100 -0.104 0.000 0.968 193 R CB -0.461 29.903 30.300 0.108 0.000 0.861 193 R HN 0.392 nan 8.270 nan 0.000 0.440 194 N N 0.109 118.787 118.700 -0.036 0.000 2.104 194 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 194 N C 1.823 177.370 175.510 0.061 0.000 1.024 194 N CA 1.707 54.789 53.050 0.053 0.000 0.853 194 N CB -0.344 38.151 38.487 0.014 0.000 1.008 194 N HN 0.217 nan 8.380 nan 0.000 0.424 195 G N 0.263 108.969 108.800 -0.155 0.000 2.421 195 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 195 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 195 G C 1.451 176.194 174.900 -0.262 0.000 1.171 195 G CA 0.780 45.730 45.100 -0.250 0.000 0.775 195 G HN 0.199 nan 8.290 nan 0.000 0.543 196 M N 0.172 119.543 119.600 -0.382 0.000 2.080 196 M HA -0.052 4.428 4.480 -0.001 0.000 0.260 196 M C 2.456 178.645 176.300 -0.185 0.000 1.068 196 M CA 1.306 56.329 55.300 -0.463 0.000 1.109 196 M CB -0.964 30.960 32.600 -1.127 0.000 1.342 196 M HN 0.275 nan 8.290 nan 0.000 0.405 197 R N -1.047 119.442 120.500 -0.018 0.000 2.091 197 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 197 R C 1.996 178.292 176.300 -0.007 0.000 1.136 197 R CA 1.775 57.967 56.100 0.153 0.000 0.959 197 R CB -0.188 30.204 30.300 0.152 0.000 0.856 197 R HN 0.422 nan 8.270 nan 0.000 0.437 198 H N -0.561 118.483 119.070 -0.043 0.000 2.428 198 H HA 0.002 4.557 4.556 -0.001 0.000 0.296 198 H C 1.759 177.020 175.328 -0.112 0.000 1.062 198 H CA 1.475 57.482 56.048 -0.068 0.000 1.350 198 H CB 0.165 29.865 29.762 -0.103 0.000 1.403 198 H HN 0.151 nan 8.280 nan 0.000 0.533 199 L N -1.019 120.138 121.223 -0.110 0.000 2.162 199 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 199 L C -0.246 176.303 176.870 -0.535 0.000 1.086 199 L CA 0.523 55.145 54.840 -0.363 0.000 0.778 199 L CB 0.254 41.984 42.059 -0.547 0.000 0.928 199 L HN 0.127 nan 8.230 nan 0.000 0.446 200 F N -0.393 119.596 119.950 0.066 0.000 2.552 200 F HA 0.271 4.797 4.527 -0.001 0.000 0.369 200 F C 1.192 177.091 175.800 0.165 0.000 1.112 200 F CA -1.015 57.078 58.000 0.155 0.000 1.129 200 F CB 0.678 39.808 39.000 0.217 0.000 1.360 200 F HN -0.107 nan 8.300 nan 0.000 0.473 201 R N 0.003 120.648 120.500 0.242 0.000 2.193 201 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 201 R C 1.715 178.138 176.300 0.205 0.000 1.110 201 R CA 1.433 57.629 56.100 0.159 0.000 0.988 201 R CB -0.490 29.862 30.300 0.086 0.000 0.871 201 R HN 0.705 nan 8.270 nan 0.000 0.458 202 G N 1.043 110.003 108.800 0.266 0.000 2.650 202 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.214 202 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.214 202 G C 0.097 175.169 174.900 0.287 0.000 1.136 202 G CA -0.523 44.723 45.100 0.243 0.000 0.789 202 G HN 0.332 nan 8.290 nan 0.000 0.536 203 F N 2.879 122.952 119.950 0.206 0.000 2.602 203 F HA 0.369 4.895 4.527 -0.001 0.000 0.385 203 F C 0.106 175.973 175.800 0.111 0.000 1.063 203 F CA -1.644 56.437 58.000 0.134 0.000 1.233 203 F CB 0.023 39.096 39.000 0.122 0.000 1.067 203 F HN 0.255 nan 8.300 nan 0.000 0.564 204 Y N 3.081 122.990 120.300 -0.651 0.000 2.509 204 Y HA 0.428 4.978 4.550 -0.001 0.000 0.341 204 Y C -0.566 174.710 175.900 -1.040 0.000 1.038 204 Y CA -2.157 55.543 58.100 -0.666 0.000 1.089 204 Y CB 0.409 38.698 38.460 -0.284 0.000 1.241 204 Y HN 0.531 nan 8.280 nan 0.000 0.468 205 D N 3.878 124.001 120.400 -0.462 0.000 2.382 205 D HA 0.133 4.772 4.640 -0.001 0.000 0.259 205 D C -1.785 174.474 176.300 -0.069 0.000 1.224 205 D CA -1.764 52.071 54.000 -0.275 0.000 0.894 205 D CB 1.064 41.826 40.800 -0.063 0.000 1.127 205 D HN 0.586 nan 8.370 nan 0.000 0.487 206 P HA 0.179 nan 4.420 nan 0.000 0.275 206 P C -0.274 177.044 177.300 0.030 0.000 1.310 206 P CA -0.314 62.792 63.100 0.010 0.000 0.904 206 P CB 0.142 31.818 31.700 -0.040 0.000 1.381 207 c N 1.702 120.316 118.600 0.024 0.000 2.514 207 c HA 0.324 4.893 4.570 -0.001 0.000 0.392 207 c C 0.880 174.975 174.090 0.009 0.000 1.294 207 c CA -0.416 55.922 56.329 0.014 0.000 1.957 207 c CB -0.277 42.237 42.510 0.006 0.000 2.541 207 c HN 0.271 nan 8.230 nan 0.000 0.569 208 E N 1.275 121.478 120.200 0.005 0.000 2.277 208 E HA 0.239 4.589 4.350 -0.001 0.000 0.274 208 E C -0.287 176.312 176.600 -0.003 0.000 1.022 208 E CA -0.402 56.002 56.400 0.005 0.000 0.853 208 E CB 0.971 30.676 29.700 0.010 0.000 1.086 208 E HN 0.616 nan 8.360 nan 0.000 0.397 209 E N 0.583 120.783 120.200 -0.001 0.000 2.417 209 E HA 0.069 4.419 4.350 -0.001 0.000 0.261 209 E C 0.627 177.225 176.600 -0.003 0.000 1.000 209 E CA 1.083 57.481 56.400 -0.003 0.000 0.919 209 E CB 0.215 29.915 29.700 -0.001 0.000 0.955 209 E HN 0.686 nan 8.360 nan 0.000 0.455 210 G N 3.735 112.532 108.800 -0.006 0.000 2.153 210 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.252 210 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.252 210 G C -0.057 174.841 174.900 -0.003 0.000 0.994 210 G CA 0.640 45.738 45.100 -0.003 0.000 0.698 210 G HN 0.452 nan 8.290 nan 0.000 0.521 211 K N -0.486 119.908 120.400 -0.010 0.000 2.346 211 K HA 0.766 5.085 4.320 -0.001 0.000 0.238 211 K C 0.628 177.205 176.600 -0.039 0.000 1.039 211 K CA -0.313 55.969 56.287 -0.008 0.000 0.861 211 K CB 1.766 34.267 32.500 0.001 0.000 1.278 211 K HN 0.704 nan 8.250 nan 0.000 0.460 212 V N -2.249 117.643 119.914 -0.038 0.000 2.785 212 V HA 0.644 4.763 4.120 -0.001 0.000 0.300 212 V C -0.049 175.910 176.094 -0.225 0.000 1.062 212 V CA -0.601 61.611 62.300 -0.146 0.000 1.029 212 V CB 1.279 33.092 31.823 -0.017 0.000 1.024 212 V HN 0.782 nan 8.190 nan 0.000 0.477 213 c N 3.891 122.169 118.600 -0.537 0.000 3.090 213 c HA 0.824 5.393 4.570 -0.001 0.000 0.347 213 c C -1.469 172.232 174.090 -0.648 0.000 1.147 213 c CA -0.440 55.668 56.329 -0.369 0.000 1.305 213 c CB 0.942 43.364 42.510 -0.146 0.000 1.692 213 c HN 0.966 nan 8.230 nan 0.000 0.506 214 Y N 2.793 123.125 120.300 0.053 0.000 2.553 214 Y HA 0.655 5.205 4.550 -0.001 0.000 0.347 214 Y C -0.174 175.758 175.900 0.054 0.000 1.019 214 Y CA -0.951 57.188 58.100 0.064 0.000 1.032 214 Y CB 1.685 40.178 38.460 0.055 0.000 1.284 214 Y HN 0.410 nan 8.280 nan 0.000 0.466 215 V N 2.019 122.085 119.914 0.254 0.000 2.370 215 V HA 0.568 4.687 4.120 -0.001 0.000 0.283 215 V C -0.465 175.785 176.094 0.260 0.000 1.023 215 V CA -0.475 61.930 62.300 0.174 0.000 0.857 215 V CB 1.464 33.316 31.823 0.049 0.000 0.985 215 V HN 0.867 nan 8.190 nan 0.000 0.443 216 T N 6.309 120.946 114.554 0.138 0.000 2.841 216 T HA 0.693 5.042 4.350 -0.001 0.000 0.283 216 T C -0.466 174.258 174.700 0.040 0.000 1.000 216 T CA -0.252 61.898 62.100 0.083 0.000 0.977 216 T CB 1.351 70.226 68.868 0.012 0.000 0.979 216 T HN 0.400 nan 8.240 nan 0.000 0.446 217 I N 3.324 123.928 120.570 0.056 0.000 2.436 217 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 217 I C -0.557 175.596 176.117 0.060 0.000 1.010 217 I CA -0.922 60.402 61.300 0.040 0.000 1.098 217 I CB 1.740 39.770 38.000 0.050 0.000 1.266 217 I HN 0.582 nan 8.210 nan 0.000 0.434 218 N N 4.875 123.618 118.700 0.071 0.000 2.314 218 N HA 0.326 5.065 4.740 -0.001 0.000 0.294 218 N C -1.019 174.581 175.510 0.149 0.000 1.029 218 N CA -0.880 52.228 53.050 0.097 0.000 0.845 218 N CB 1.745 40.276 38.487 0.073 0.000 1.321 218 N HN 0.548 nan 8.380 nan 0.000 0.481 219 Q N 1.644 121.535 119.800 0.150 0.000 2.313 219 Q HA 0.220 4.559 4.340 -0.001 0.000 0.266 219 Q C -0.664 175.297 176.000 -0.065 0.000 0.989 219 Q CA -0.502 55.310 55.803 0.014 0.000 0.890 219 Q CB 0.472 29.201 28.738 -0.014 0.000 1.200 219 Q HN 0.656 nan 8.270 nan 0.000 0.396 220 c N 3.624 122.145 118.600 -0.132 0.000 2.611 220 c HA 0.323 4.892 4.570 -0.001 0.000 0.416 220 c C 1.630 175.666 174.090 -0.089 0.000 1.366 220 c CA 0.873 57.164 56.329 -0.064 0.000 1.761 220 c CB -0.843 41.639 42.510 -0.047 0.000 2.619 220 c HN 1.152 nan 8.230 nan 0.000 0.606 221 G N 2.737 111.506 108.800 -0.052 0.000 2.258 221 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.233 221 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.233 221 G C -0.303 174.559 174.900 -0.063 0.000 1.006 221 G CA 0.216 45.281 45.100 -0.058 0.000 0.620 221 G HN 0.684 nan 8.290 nan 0.000 0.511 222 D N 1.177 121.539 120.400 -0.063 0.000 2.313 222 D HA 0.479 5.118 4.640 -0.001 0.000 0.247 222 D C -1.102 175.125 176.300 -0.122 0.000 1.094 222 D CA -1.718 52.239 54.000 -0.071 0.000 0.925 222 D CB 1.141 41.914 40.800 -0.044 0.000 1.188 222 D HN 0.036 nan 8.370 nan 0.000 0.430 223 P HA -0.117 nan 4.420 nan 0.000 0.221 223 P C 0.961 177.949 177.300 -0.521 0.000 1.145 223 P CA 1.033 63.947 63.100 -0.310 0.000 0.795 223 P CB 0.113 31.662 31.700 -0.252 0.000 0.775 224 S N -1.188 114.345 115.700 -0.278 0.000 2.555 224 S HA -0.063 4.406 4.470 -0.001 0.000 0.230 224 S C 1.758 176.382 174.600 0.040 0.000 0.978 224 S CA 0.928 59.040 58.200 -0.145 0.000 0.934 224 S CB -1.232 61.971 63.200 0.006 0.000 0.766 224 S HN 0.253 nan 8.310 nan 0.000 0.533 225 S N 0.046 115.736 115.700 -0.016 0.000 2.593 225 S HA 0.267 4.737 4.470 -0.001 0.000 0.217 225 S C 0.694 175.427 174.600 0.222 0.000 0.966 225 S CA -0.455 57.834 58.200 0.149 0.000 0.914 225 S CB -1.010 62.242 63.200 0.087 0.000 0.776 225 S HN 0.420 nan 8.310 nan 0.000 0.523 226 F N 2.391 122.329 119.950 -0.020 0.000 3.239 226 F HA -0.389 4.137 4.527 -0.001 0.000 0.258 226 F C 1.928 177.600 175.800 -0.214 0.000 1.467 226 F CA 2.077 59.993 58.000 -0.139 0.000 1.749 226 F CB -1.069 37.806 39.000 -0.208 0.000 0.557 226 F HN 0.437 nan 8.300 nan 0.000 0.354 227 E N -0.578 119.486 120.200 -0.227 0.000 2.479 227 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 227 E C 1.266 177.732 176.600 -0.223 0.000 1.049 227 E CA 0.735 57.017 56.400 -0.197 0.000 0.870 227 E CB -0.346 29.256 29.700 -0.163 0.000 0.944 227 E HN 0.689 nan 8.360 nan 0.000 0.492 228 Y N 0.073 120.318 120.300 -0.093 0.000 2.583 228 Y HA 0.069 4.618 4.550 -0.001 0.000 0.293 228 Y C 1.536 177.391 175.900 -0.075 0.000 1.157 228 Y CA -0.153 57.701 58.100 -0.411 0.000 1.315 228 Y CB 0.011 38.386 38.460 -0.141 0.000 1.021 228 Y HN 0.230 nan 8.280 nan 0.000 0.536 229 c N -0.052 118.655 118.600 0.177 0.000 2.780 229 c HA 0.481 5.051 4.570 -0.001 0.000 0.287 229 c C 1.751 175.927 174.090 0.143 0.000 1.288 229 c CA -0.754 55.685 56.329 0.183 0.000 1.713 229 c CB -1.459 41.140 42.510 0.148 0.000 1.955 229 c HN 0.500 nan 8.230 nan 0.000 0.613 230 G N 1.209 110.127 108.800 0.196 0.000 2.636 230 G HA2 0.301 4.260 3.960 -0.001 0.000 0.246 230 G HA3 0.301 4.260 3.960 -0.001 0.000 0.246 230 G C 1.159 176.170 174.900 0.184 0.000 1.216 230 G CA 0.692 45.905 45.100 0.188 0.000 0.854 230 G HN 0.488 nan 8.290 nan 0.000 0.572 231 T N -0.885 113.730 114.554 0.101 0.000 2.881 231 T HA -0.205 4.145 4.350 -0.001 0.000 0.270 231 T C 1.966 176.682 174.700 0.027 0.000 1.068 231 T CA 1.484 63.615 62.100 0.053 0.000 1.131 231 T CB -0.284 68.600 68.868 0.027 0.000 0.871 231 T HN 0.610 nan 8.240 nan 0.000 0.479 232 N N 0.755 119.468 118.700 0.021 0.000 2.381 232 N HA -0.116 4.623 4.740 -0.001 0.000 0.182 232 N C 1.347 176.725 175.510 -0.221 0.000 1.025 232 N CA 1.142 54.130 53.050 -0.104 0.000 0.888 232 N CB -0.762 37.635 38.487 -0.151 0.000 0.965 232 N HN 0.574 nan 8.380 nan 0.000 0.438 233 Y N 0.734 121.043 120.300 0.015 0.000 2.230 233 Y HA 0.288 4.838 4.550 -0.001 0.000 0.294 233 Y C 2.476 178.290 175.900 -0.143 0.000 1.120 233 Y CA 0.278 58.381 58.100 0.006 0.000 1.129 233 Y CB -0.215 38.331 38.460 0.144 0.000 1.040 233 Y HN -0.108 nan 8.280 nan 0.000 0.519 234 L N -0.004 121.208 121.223 -0.018 0.000 2.275 234 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 234 L C 2.325 179.102 176.870 -0.156 0.000 1.119 234 L CA 1.414 56.145 54.840 -0.181 0.000 0.790 234 L CB -0.711 41.305 42.059 -0.072 0.000 0.919 234 L HN 0.312 nan 8.230 nan 0.000 0.443 235 S N -0.575 115.073 115.700 -0.087 0.000 2.474 235 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 235 S C 1.664 176.200 174.600 -0.108 0.000 0.997 235 S CA 0.654 58.805 58.200 -0.083 0.000 0.949 235 S CB -0.270 62.897 63.200 -0.055 0.000 0.766 235 S HN 0.434 nan 8.310 nan 0.000 0.517 236 K N 0.062 120.389 120.400 -0.122 0.000 2.487 236 K HA 0.193 4.512 4.320 -0.001 0.000 0.192 236 K C -0.004 176.497 176.600 -0.165 0.000 1.027 236 K CA -0.059 56.161 56.287 -0.112 0.000 1.054 236 K CB -0.172 32.285 32.500 -0.072 0.000 0.824 236 K HN 0.397 nan 8.250 nan 0.000 0.510 237 c N 0.925 119.345 118.600 -0.300 0.000 2.399 237 c HA 0.102 4.671 4.570 -0.001 0.000 0.348 237 c C 1.598 175.406 174.090 -0.471 0.000 1.183 237 c CA -0.871 55.142 56.329 -0.527 0.000 2.023 237 c CB 1.652 43.486 42.510 -1.127 0.000 2.361 237 c HN 0.479 nan 8.230 nan 0.000 0.521 238 Q N 0.494 120.040 119.800 -0.423 0.000 2.437 238 Q HA 0.013 4.352 4.340 -0.001 0.000 0.210 238 Q C 0.178 176.176 176.000 -0.004 0.000 0.972 238 Q CA 1.309 57.029 55.803 -0.138 0.000 0.903 238 Q CB -0.429 28.306 28.738 -0.005 0.000 0.967 238 Q HN 0.561 nan 8.270 nan 0.000 0.486 239 F N 0.000 119.964 119.950 0.023 0.000 2.286 239 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 239 F CA 0.000 58.012 58.000 0.019 0.000 1.383 239 F CB 0.000 39.007 39.000 0.011 0.000 1.145 239 F HN 0.000 nan 8.300 nan 0.000 0.574