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 1q90_1_C DATA FIRST_RESID 80 DATA SEQUENCE QAAKDALGND IKAGEWLKTH LAGDRSLSQG LKGDPTYLIV TADSTIEKYG DATA SEQUENCE LNAVCTHLGc VVPWVAAENK FKCPcHGSQY NAEGKVVRGP APLSLALAHC DATA SEQUENCE DVAEXGLVTF STWTETDFRT GLEPWWA 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 80 Q HA 0.000 nan 4.340 nan 0.000 0.214 80 Q C 0.000 176.015 176.000 0.025 0.000 1.003 80 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 80 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 81 A N 1.525 124.342 122.820 -0.005 0.000 2.304 81 A HA 0.892 5.212 4.320 0.000 0.000 0.301 81 A C -0.586 176.959 177.584 -0.065 0.000 1.132 81 A CA 0.051 52.050 52.037 -0.063 0.000 0.819 81 A CB 0.933 19.899 19.000 -0.056 0.000 1.094 81 A HN 0.940 nan 8.150 nan 0.000 0.492 82 A N 2.673 125.374 122.820 -0.199 0.000 2.341 82 A HA 0.506 4.826 4.320 0.000 0.000 0.326 82 A C 0.362 177.872 177.584 -0.122 0.000 1.402 82 A CA -0.572 51.353 52.037 -0.187 0.000 0.957 82 A CB -0.014 18.576 19.000 -0.684 0.000 1.151 82 A HN 0.797 nan 8.150 nan 0.000 0.533 83 K N 1.135 121.520 120.400 -0.024 0.000 2.140 83 K HA 0.295 4.615 4.320 0.000 0.000 0.237 83 K C -0.154 176.463 176.600 0.029 0.000 1.045 83 K CA -0.007 56.278 56.287 -0.003 0.000 0.896 83 K CB 0.480 32.989 32.500 0.016 0.000 1.122 83 K HN 0.896 nan 8.250 nan 0.000 0.503 84 D N -1.275 119.161 120.400 0.060 0.000 2.624 84 D HA 0.316 4.956 4.640 0.000 0.000 0.257 84 D C 0.862 177.224 176.300 0.103 0.000 1.167 84 D CA -0.435 53.638 54.000 0.121 0.000 1.086 84 D CB -0.007 40.891 40.800 0.164 0.000 1.210 84 D HN 0.317 nan 8.370 nan 0.000 0.631 85 A N -0.404 122.487 122.820 0.119 0.000 1.849 85 A HA -0.132 4.188 4.320 0.000 0.000 0.217 85 A C 2.143 179.760 177.584 0.056 0.000 1.202 85 A CA 1.659 53.745 52.037 0.082 0.000 0.629 85 A CB -1.449 17.597 19.000 0.076 0.000 0.834 85 A HN 0.542 nan 8.150 nan 0.000 0.447 86 L N -0.541 120.712 121.223 0.052 0.000 2.650 86 L HA 0.203 4.543 4.340 0.000 0.000 0.235 86 L C 1.311 178.201 176.870 0.034 0.000 1.149 86 L CA 0.312 55.174 54.840 0.037 0.000 0.887 86 L CB -1.049 41.029 42.059 0.032 0.000 1.021 86 L HN 0.662 nan 8.230 nan 0.000 0.441 87 G N 1.583 110.407 108.800 0.040 0.000 2.324 87 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 87 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 87 G C 0.054 174.969 174.900 0.026 0.000 1.079 87 G CA -0.037 45.082 45.100 0.032 0.000 1.026 87 G HN 0.530 nan 8.290 nan 0.000 0.506 88 N N 1.095 119.813 118.700 0.031 0.000 2.588 88 N HA 0.301 5.041 4.740 0.000 0.000 0.298 88 N C -0.276 175.245 175.510 0.018 0.000 1.718 88 N CA 0.214 53.277 53.050 0.023 0.000 0.888 88 N CB 0.629 39.132 38.487 0.026 0.000 1.389 88 N HN 0.584 nan 8.380 nan 0.000 0.491 89 D N 0.446 120.849 120.400 0.006 0.000 11.041 89 D HA -0.191 4.449 4.640 0.000 0.000 0.359 89 D C -0.370 175.926 176.300 -0.006 0.000 3.108 89 D CA 0.913 54.901 54.000 -0.021 0.000 2.632 89 D CB 0.234 41.014 40.800 -0.033 0.000 1.139 89 D HN 0.259 nan 8.370 nan 0.000 0.931 90 I N 0.593 121.129 120.570 -0.056 0.000 2.377 90 I HA 0.293 4.463 4.170 0.000 0.000 0.293 90 I C 0.027 176.115 176.117 -0.048 0.000 0.987 90 I CA -0.882 60.401 61.300 -0.028 0.000 1.185 90 I CB 1.373 39.275 38.000 -0.164 0.000 1.341 90 I HN 0.110 nan 8.210 nan 0.000 0.455 91 K N 5.001 125.418 120.400 0.028 0.000 2.264 91 K HA 0.425 4.745 4.320 0.000 0.000 0.277 91 K C 0.817 177.441 176.600 0.040 0.000 1.067 91 K CA -0.300 55.995 56.287 0.015 0.000 0.900 91 K CB 1.457 33.979 32.500 0.036 0.000 1.124 91 K HN 0.669 nan 8.250 nan 0.000 0.469 92 A N 3.004 125.809 122.820 -0.025 0.000 1.985 92 A HA -0.256 4.064 4.320 0.000 0.000 0.223 92 A C 2.027 179.655 177.584 0.073 0.000 1.189 92 A CA 2.535 54.560 52.037 -0.018 0.000 0.658 92 A CB -1.095 17.870 19.000 -0.058 0.000 0.820 92 A HN 0.812 nan 8.150 nan 0.000 0.464 93 G N -1.102 107.734 108.800 0.060 0.000 2.424 93 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 93 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 93 G C 1.349 176.312 174.900 0.106 0.000 1.202 93 G CA 0.790 45.932 45.100 0.071 0.000 0.793 93 G HN 0.465 nan 8.290 nan 0.000 0.534 94 E N -0.030 120.234 120.200 0.106 0.000 2.114 94 E HA -0.172 4.178 4.350 0.000 0.000 0.199 94 E C 1.996 178.702 176.600 0.177 0.000 1.008 94 E CA 0.840 57.310 56.400 0.116 0.000 0.810 94 E CB -0.399 29.366 29.700 0.109 0.000 0.739 94 E HN 0.678 nan 8.360 nan 0.000 0.456 95 W N 1.025 122.332 121.300 0.012 0.000 2.358 95 W HA -0.108 4.552 4.660 0.000 0.000 0.303 95 W C 1.770 178.358 176.519 0.115 0.000 1.208 95 W CA 0.844 58.189 57.345 0.000 0.000 1.274 95 W CB -0.285 29.062 29.460 -0.188 0.000 1.138 95 W HN 0.040 nan 8.180 nan 0.000 0.515 96 L N 0.847 122.240 121.223 0.282 0.000 2.552 96 L HA -0.125 4.215 4.340 0.000 0.000 0.227 96 L C 2.287 179.219 176.870 0.104 0.000 1.146 96 L CA 0.693 55.650 54.840 0.194 0.000 0.858 96 L CB -0.341 41.812 42.059 0.157 0.000 0.969 96 L HN -0.102 nan 8.230 nan 0.000 0.451 97 K N -0.537 119.914 120.400 0.085 0.000 2.103 97 K HA -0.088 4.232 4.320 0.000 0.000 0.204 97 K C 1.928 178.526 176.600 -0.003 0.000 1.052 97 K CA 1.843 58.153 56.287 0.037 0.000 0.945 97 K CB -0.029 32.491 32.500 0.034 0.000 0.722 97 K HN 0.389 nan 8.250 nan 0.000 0.443 98 T N -1.833 112.705 114.554 -0.027 0.000 3.046 98 T HA 0.027 4.377 4.350 0.000 0.000 0.242 98 T C 0.423 174.971 174.700 -0.253 0.000 1.018 98 T CA 0.038 62.043 62.100 -0.159 0.000 1.131 98 T CB -0.255 68.454 68.868 -0.265 0.000 0.904 98 T HN 0.083 nan 8.240 nan 0.000 0.459 99 H N 1.765 120.675 119.070 -0.266 0.000 2.934 99 H HA 0.509 5.065 4.556 0.000 0.000 0.273 99 H C 0.668 175.960 175.328 -0.060 0.000 1.121 99 H CA -0.611 55.298 56.048 -0.231 0.000 1.451 99 H CB -0.074 29.416 29.762 -0.455 0.000 1.469 99 H HN 0.195 nan 8.280 nan 0.000 0.476 100 L N 1.351 122.596 121.223 0.037 0.000 2.356 100 L HA 0.199 4.539 4.340 0.000 0.000 0.165 100 L C 1.106 178.023 176.870 0.078 0.000 0.926 100 L CA -0.372 54.496 54.840 0.047 0.000 1.088 100 L CB 0.060 42.133 42.059 0.022 0.000 1.518 100 L HN 0.584 nan 8.230 nan 0.000 0.470 101 A N -1.063 121.791 122.820 0.057 0.000 2.303 101 A HA 0.519 4.839 4.320 0.000 0.000 0.317 101 A C 0.722 178.333 177.584 0.045 0.000 1.149 101 A CA 0.197 52.265 52.037 0.052 0.000 0.822 101 A CB 0.743 19.766 19.000 0.039 0.000 1.131 101 A HN 0.966 nan 8.150 nan 0.000 0.493 102 G N 1.063 109.877 108.800 0.023 0.000 2.148 102 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 102 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 102 G C 0.001 174.874 174.900 -0.045 0.000 0.981 102 G CA 0.681 45.776 45.100 -0.010 0.000 0.670 102 G HN 1.233 nan 8.290 nan 0.000 0.528 103 D N -0.155 120.254 120.400 0.015 0.000 2.414 103 D HA 0.496 5.136 4.640 0.000 0.000 0.242 103 D C 0.848 177.133 176.300 -0.025 0.000 1.129 103 D CA 0.102 54.137 54.000 0.059 0.000 0.885 103 D CB 0.231 41.155 40.800 0.207 0.000 1.198 103 D HN 0.349 nan 8.370 nan 0.000 0.437 104 R N 2.210 122.680 120.500 -0.050 0.000 2.818 104 R HA 0.271 4.611 4.340 0.000 0.000 0.258 104 R C -1.062 175.433 176.300 0.326 0.000 1.797 104 R CA -0.608 55.438 56.100 -0.090 0.000 1.532 104 R CB 0.864 30.641 30.300 -0.872 0.000 1.413 104 R HN 0.517 nan 8.270 nan 0.000 0.622 105 S N 0.861 116.895 115.700 0.557 0.000 2.607 105 S HA 0.645 5.115 4.470 0.000 0.000 0.303 105 S C 0.045 174.969 174.600 0.540 0.000 1.086 105 S CA -0.923 57.646 58.200 0.615 0.000 0.995 105 S CB 1.537 65.012 63.200 0.458 0.000 1.084 105 S HN 0.127 nan 8.310 nan 0.000 0.507 106 L N 1.912 123.241 121.223 0.176 0.000 2.479 106 L HA 0.767 5.107 4.340 0.000 0.000 0.248 106 L C 0.849 177.805 176.870 0.143 0.000 1.205 106 L CA 0.366 55.134 54.840 -0.119 0.000 0.817 106 L CB 0.296 42.147 42.059 -0.348 0.000 1.162 106 L HN 1.190 nan 8.230 nan 0.000 0.486 107 S N -1.716 114.011 115.700 0.045 0.000 2.660 107 S HA 0.336 4.806 4.470 0.000 0.000 0.264 107 S C -1.131 173.507 174.600 0.064 0.000 1.131 107 S CA -1.091 57.179 58.200 0.116 0.000 0.846 107 S CB 0.593 63.875 63.200 0.137 0.000 1.151 107 S HN 0.434 nan 8.310 nan 0.000 0.486 108 Q N 0.281 120.137 119.800 0.095 0.000 2.313 108 Q HA 0.606 4.946 4.340 0.000 0.000 0.266 108 Q C 0.271 176.382 176.000 0.185 0.000 0.989 108 Q CA 1.144 56.998 55.803 0.085 0.000 0.890 108 Q CB 0.647 29.428 28.738 0.073 0.000 1.200 108 Q HN 0.976 nan 8.270 nan 0.000 0.396 109 G N 2.204 111.030 108.800 0.044 0.000 3.140 109 G HA2 0.505 4.465 3.960 0.000 0.000 0.271 109 G HA3 0.505 4.465 3.960 0.000 0.000 0.271 109 G C -1.117 173.757 174.900 -0.044 0.000 1.370 109 G CA -1.029 44.017 45.100 -0.090 0.000 1.014 109 G HN 0.614 nan 8.290 nan 0.000 0.541 110 L N 0.567 121.702 121.223 -0.146 0.000 2.540 110 L HA 0.121 4.461 4.340 0.000 0.000 0.276 110 L C 0.913 177.741 176.870 -0.070 0.000 1.212 110 L CA 0.534 55.337 54.840 -0.061 0.000 0.893 110 L CB 0.493 42.495 42.059 -0.094 0.000 1.138 110 L HN 0.838 nan 8.230 nan 0.000 0.491 111 K N 2.139 122.524 120.400 -0.025 0.000 3.446 111 K HA -0.213 4.107 4.320 0.000 0.000 0.312 111 K C 1.011 177.598 176.600 -0.022 0.000 1.329 111 K CA 0.398 56.672 56.287 -0.021 0.000 0.935 111 K CB -1.711 30.770 32.500 -0.032 0.000 1.281 111 K HN 1.155 nan 8.250 nan 0.000 0.457 112 G N 0.532 109.322 108.800 -0.017 0.000 2.245 112 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 112 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 112 G C 0.035 174.913 174.900 -0.037 0.000 0.985 112 G CA 0.709 45.801 45.100 -0.013 0.000 0.625 112 G HN 0.449 nan 8.290 nan 0.000 0.536 113 D N 2.197 122.558 120.400 -0.065 0.000 2.390 113 D HA 0.325 4.965 4.640 0.000 0.000 0.236 113 D C -1.919 174.307 176.300 -0.123 0.000 1.189 113 D CA -0.436 53.509 54.000 -0.091 0.000 0.887 113 D CB 0.361 41.093 40.800 -0.114 0.000 1.198 113 D HN 0.279 nan 8.370 nan 0.000 0.444 114 P HA 0.061 nan 4.420 nan 0.000 0.275 114 P C -0.728 176.410 177.300 -0.271 0.000 1.276 114 P CA -0.111 62.880 63.100 -0.181 0.000 0.782 114 P CB 0.274 31.864 31.700 -0.183 0.000 0.851 115 T N 4.405 118.794 114.554 -0.274 0.000 2.786 115 T HA 0.286 4.636 4.350 0.000 0.000 0.283 115 T C -0.029 174.541 174.700 -0.216 0.000 0.992 115 T CA -0.186 61.703 62.100 -0.350 0.000 0.954 115 T CB 0.154 68.626 68.868 -0.660 0.000 0.934 115 T HN 0.148 nan 8.240 nan 0.000 0.440 116 Y N 2.065 122.292 120.300 -0.123 0.000 2.511 116 Y HA 0.345 4.895 4.550 0.000 0.000 0.347 116 Y C 0.159 176.073 175.900 0.023 0.000 1.257 116 Y CA -0.470 57.633 58.100 0.004 0.000 1.469 116 Y CB 0.395 38.860 38.460 0.009 0.000 1.353 116 Y HN 0.346 nan 8.280 nan 0.000 0.617 117 L N 3.266 124.657 121.223 0.280 0.000 2.404 117 L HA 0.444 4.784 4.340 0.000 0.000 0.272 117 L C -1.208 175.725 176.870 0.106 0.000 0.980 117 L CA -0.622 54.270 54.840 0.087 0.000 0.836 117 L CB 0.953 42.879 42.059 -0.220 0.000 1.238 117 L HN 0.361 nan 8.230 nan 0.000 0.408 118 I N 4.196 124.752 120.570 -0.022 0.000 2.499 118 I HA 0.441 4.611 4.170 0.000 0.000 0.296 118 I C -0.061 176.026 176.117 -0.050 0.000 0.992 118 I CA -0.527 60.725 61.300 -0.079 0.000 1.297 118 I CB 1.427 39.300 38.000 -0.211 0.000 1.410 118 I HN 0.131 nan 8.210 nan 0.000 0.507 119 V N 4.401 124.305 119.914 -0.016 0.000 2.325 119 V HA 0.263 4.383 4.120 0.000 0.000 0.280 119 V C 0.164 176.250 176.094 -0.013 0.000 1.016 119 V CA -0.701 61.612 62.300 0.023 0.000 0.818 119 V CB 0.839 32.726 31.823 0.106 0.000 1.019 119 V HN 0.900 nan 8.190 nan 0.000 0.434 120 T N 3.328 117.864 114.554 -0.030 0.000 2.785 120 T HA 0.048 4.398 4.350 0.000 0.000 0.341 120 T C 1.663 176.363 174.700 0.002 0.000 1.093 120 T CA 0.521 62.608 62.100 -0.022 0.000 1.103 120 T CB 0.616 69.472 68.868 -0.019 0.000 1.011 120 T HN 0.900 nan 8.240 nan 0.000 0.549 121 A N 1.252 124.077 122.820 0.009 0.000 2.076 121 A HA -0.091 4.229 4.320 0.000 0.000 0.220 121 A C 1.356 178.951 177.584 0.018 0.000 1.160 121 A CA 1.209 53.257 52.037 0.018 0.000 0.653 121 A CB -0.288 18.726 19.000 0.023 0.000 0.801 121 A HN 0.817 nan 8.150 nan 0.000 0.455 122 D N 0.904 121.313 120.400 0.014 0.000 2.881 122 D HA 0.145 4.785 4.640 0.000 0.000 0.240 122 D C 0.564 176.874 176.300 0.017 0.000 1.249 122 D CA 0.794 54.803 54.000 0.014 0.000 0.839 122 D CB -0.594 40.211 40.800 0.009 0.000 1.042 122 D HN 0.517 nan 8.370 nan 0.000 0.475 123 S N -0.399 115.316 115.700 0.025 0.000 3.230 123 S HA -0.219 4.251 4.470 0.000 0.000 0.309 123 S C 0.219 174.842 174.600 0.038 0.000 0.859 123 S CA 0.832 59.054 58.200 0.037 0.000 1.323 123 S CB -1.754 61.469 63.200 0.039 0.000 0.875 123 S HN 0.436 nan 8.310 nan 0.000 0.469 124 T N 0.204 114.774 114.554 0.027 0.000 2.816 124 T HA 0.628 4.978 4.350 0.000 0.000 0.299 124 T C -0.552 174.144 174.700 -0.007 0.000 1.230 124 T CA -0.984 61.124 62.100 0.014 0.000 1.007 124 T CB 0.662 69.530 68.868 -0.001 0.000 1.289 124 T HN 0.328 nan 8.240 nan 0.000 0.508 125 I N 3.111 123.661 120.570 -0.034 0.000 2.588 125 I HA 0.346 4.516 4.170 0.000 0.000 0.283 125 I C 0.629 176.691 176.117 -0.091 0.000 1.119 125 I CA 0.011 61.260 61.300 -0.084 0.000 1.419 125 I CB 0.822 38.744 38.000 -0.130 0.000 1.394 125 I HN 0.601 nan 8.210 nan 0.000 0.562 126 E N 4.414 124.534 120.200 -0.134 0.000 2.349 126 E HA 0.203 4.553 4.350 0.000 0.000 0.265 126 E C 0.544 177.073 176.600 -0.118 0.000 1.064 126 E CA -0.140 56.151 56.400 -0.181 0.000 0.886 126 E CB 0.943 30.410 29.700 -0.388 0.000 1.036 126 E HN 0.344 nan 8.360 nan 0.000 0.413 127 K N 1.625 122.001 120.400 -0.040 0.000 2.148 127 K HA -0.015 4.305 4.320 0.000 0.000 0.204 127 K C -0.113 176.639 176.600 0.253 0.000 1.050 127 K CA 1.180 57.524 56.287 0.095 0.000 0.942 127 K CB -0.391 32.191 32.500 0.137 0.000 0.724 127 K HN 0.531 nan 8.250 nan 0.000 0.446 128 Y N -1.510 118.941 120.300 0.251 0.000 2.446 128 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 128 Y C 0.158 176.171 175.900 0.188 0.000 1.055 128 Y CA -1.937 56.358 58.100 0.325 0.000 1.101 128 Y CB 1.281 40.029 38.460 0.480 0.000 1.221 128 Y HN -0.102 nan 8.280 nan 0.000 0.460 129 G N 3.293 112.277 108.800 0.306 0.000 2.420 129 G HA2 0.610 4.570 3.960 0.000 0.000 0.331 129 G HA3 0.610 4.570 3.960 0.000 0.000 0.331 129 G C -1.725 173.160 174.900 -0.025 0.000 1.168 129 G CA -1.187 43.968 45.100 0.091 0.000 0.936 129 G HN 0.776 nan 8.290 nan 0.000 0.479 130 L N 2.039 123.230 121.223 -0.053 0.000 2.296 130 L HA 0.345 4.685 4.340 0.000 0.000 0.286 130 L C 0.161 176.877 176.870 -0.257 0.000 1.023 130 L CA -1.045 53.695 54.840 -0.166 0.000 0.812 130 L CB 1.748 43.735 42.059 -0.120 0.000 1.223 130 L HN 0.510 nan 8.230 nan 0.000 0.421 131 N N 2.471 120.948 118.700 -0.371 0.000 2.411 131 N HA 0.122 4.862 4.740 0.000 0.000 0.259 131 N C 0.680 176.021 175.510 -0.282 0.000 1.103 131 N CA 0.044 52.888 53.050 -0.344 0.000 0.954 131 N CB 1.966 40.222 38.487 -0.385 0.000 1.085 131 N HN 0.807 nan 8.380 nan 0.000 0.485 132 A N 3.904 126.588 122.820 -0.227 0.000 2.125 132 A HA -0.029 4.291 4.320 0.000 0.000 0.219 132 A C 0.882 178.375 177.584 -0.151 0.000 1.156 132 A CA 0.429 52.366 52.037 -0.167 0.000 0.671 132 A CB -0.230 18.655 19.000 -0.191 0.000 0.794 132 A HN 0.521 nan 8.150 nan 0.000 0.459 133 V N 1.017 120.855 119.914 -0.127 0.000 2.441 133 V HA -0.062 4.058 4.120 0.000 0.000 0.279 133 V C 1.005 177.078 176.094 -0.034 0.000 0.990 133 V CA -0.486 61.780 62.300 -0.057 0.000 1.116 133 V CB -1.144 30.663 31.823 -0.027 0.000 0.977 133 V HN 0.503 nan 8.190 nan 0.000 0.470 134 C N 6.398 125.699 119.300 0.001 0.000 2.517 134 C HA 0.053 4.513 4.460 0.000 0.000 0.403 134 C C 2.263 177.346 174.990 0.155 0.000 1.467 134 C CA 0.460 59.540 59.018 0.103 0.000 1.542 134 C CB -0.369 27.494 27.740 0.205 0.000 2.482 134 C HN 1.105 nan 8.230 nan 0.000 0.610 135 T N 2.183 116.868 114.554 0.218 0.000 3.155 135 T HA -0.122 4.228 4.350 0.000 0.000 0.264 135 T C 1.327 176.082 174.700 0.092 0.000 1.160 135 T CA 1.700 63.857 62.100 0.096 0.000 1.075 135 T CB -0.573 68.285 68.868 -0.016 0.000 0.921 135 T HN 0.962 nan 8.240 nan 0.000 0.533 136 H N -0.145 118.954 119.070 0.049 0.000 2.298 136 H HA 0.219 4.775 4.556 0.000 0.000 0.318 136 H C 0.987 176.297 175.328 -0.029 0.000 1.064 136 H CA 0.350 56.391 56.048 -0.011 0.000 1.415 136 H CB 0.084 29.855 29.762 0.015 0.000 1.453 136 H HN 0.263 nan 8.280 nan 0.000 0.546 137 L N -0.184 120.817 121.223 -0.369 0.000 2.966 137 L HA 0.293 4.633 4.340 0.000 0.000 0.262 137 L C 1.216 178.018 176.870 -0.114 0.000 1.165 137 L CA 1.205 55.820 54.840 -0.375 0.000 0.978 137 L CB 0.830 42.512 42.059 -0.629 0.000 1.337 137 L HN 0.872 nan 8.230 nan 0.000 0.563 138 G N -1.473 107.312 108.800 -0.024 0.000 2.255 138 G HA2 -0.229 3.731 3.960 0.000 0.000 0.196 138 G HA3 -0.229 3.731 3.960 0.000 0.000 0.196 138 G C 0.521 175.438 174.900 0.028 0.000 0.998 138 G CA -0.067 45.038 45.100 0.008 0.000 0.656 138 G HN 0.199 nan 8.290 nan 0.000 0.490 139 c N 1.848 120.481 118.600 0.055 0.000 2.642 139 c HA 0.448 5.018 4.570 0.000 0.000 0.420 139 c C 1.533 175.655 174.090 0.054 0.000 1.349 139 c CA -0.335 56.029 56.329 0.059 0.000 1.821 139 c CB 0.485 43.047 42.510 0.086 0.000 2.637 139 c HN 0.408 nan 8.230 nan 0.000 0.605 140 V N 5.779 125.714 119.914 0.035 0.000 2.425 140 V HA 0.049 4.169 4.120 0.000 0.000 0.276 140 V C 0.511 176.653 176.094 0.079 0.000 1.017 140 V CA 0.308 62.621 62.300 0.022 0.000 1.062 140 V CB 0.261 32.082 31.823 -0.003 0.000 0.997 140 V HN 0.701 nan 8.190 nan 0.000 0.476 141 V N 9.764 129.728 119.914 0.084 0.000 2.555 141 V HA 0.256 4.376 4.120 0.000 0.000 0.286 141 V C -1.610 174.686 176.094 0.337 0.000 1.044 141 V CA -1.026 61.372 62.300 0.163 0.000 1.026 141 V CB 1.412 33.267 31.823 0.054 0.000 0.981 141 V HN 0.770 nan 8.190 nan 0.000 0.480 142 P HA 0.144 nan 4.420 nan 0.000 0.293 142 P C -0.893 176.702 177.300 0.492 0.000 1.291 142 P CA -0.828 62.549 63.100 0.461 0.000 0.867 142 P CB 1.340 33.205 31.700 0.275 0.000 1.074 143 W N 4.611 126.068 121.300 0.262 0.000 2.335 143 W HA 0.324 4.984 4.660 0.000 0.000 0.306 143 W C -1.657 174.824 176.519 -0.065 0.000 1.216 143 W CA -0.429 56.870 57.345 -0.078 0.000 1.237 143 W CB 0.990 30.269 29.460 -0.302 0.000 1.243 143 W HN 0.010 nan 8.180 nan 0.000 0.493 144 V N 8.693 128.036 119.914 -0.953 0.000 2.204 144 V HA 0.091 4.211 4.120 0.000 0.000 0.264 144 V C 1.299 176.696 176.094 -1.161 0.000 1.106 144 V CA 0.215 62.054 62.300 -0.768 0.000 0.947 144 V CB -0.091 31.483 31.823 -0.415 0.000 1.164 144 V HN 0.815 nan 8.190 nan 0.000 0.461 145 A N 2.953 125.038 122.820 -1.226 0.000 2.139 145 A HA -0.156 4.164 4.320 0.000 0.000 0.221 145 A C 2.302 179.693 177.584 -0.323 0.000 1.159 145 A CA 2.037 53.700 52.037 -0.623 0.000 0.662 145 A CB -0.062 19.026 19.000 0.147 0.000 0.796 145 A HN 0.946 nan 8.150 nan 0.000 0.463 146 A N -0.547 122.094 122.820 -0.299 0.000 1.969 146 A HA -0.091 4.229 4.320 0.000 0.000 0.218 146 A C 1.724 179.200 177.584 -0.180 0.000 1.169 146 A CA 1.481 53.413 52.037 -0.175 0.000 0.635 146 A CB -0.211 18.706 19.000 -0.138 0.000 0.810 146 A HN 0.629 nan 8.150 nan 0.000 0.445 147 E N -1.164 118.873 120.200 -0.272 0.000 2.538 147 E HA 0.106 4.456 4.350 0.000 0.000 0.207 147 E C -0.320 176.129 176.600 -0.251 0.000 1.002 147 E CA -0.270 56.001 56.400 -0.215 0.000 0.952 147 E CB -0.006 29.580 29.700 -0.190 0.000 1.031 147 E HN 0.651 nan 8.360 nan 0.000 0.476 148 N N 1.988 120.462 118.700 -0.377 0.000 2.708 148 N HA -0.207 4.533 4.740 0.000 0.000 0.255 148 N C -1.400 173.914 175.510 -0.327 0.000 1.046 148 N CA 0.884 53.762 53.050 -0.287 0.000 0.715 148 N CB -0.656 37.834 38.487 0.004 0.000 0.895 148 N HN 0.291 nan 8.380 nan 0.000 0.545 149 K N -1.105 118.753 120.400 -0.903 0.000 2.818 149 K HA 0.205 4.525 4.320 0.000 0.000 0.287 149 K C -1.375 174.937 176.600 -0.480 0.000 1.061 149 K CA -0.882 55.166 56.287 -0.399 0.000 0.858 149 K CB 0.165 32.623 32.500 -0.069 0.000 1.456 149 K HN -0.080 nan 8.250 nan 0.000 0.364 150 F N 1.761 121.820 119.950 0.183 0.000 2.438 150 F HA 0.357 4.884 4.527 0.000 0.000 0.356 150 F C 0.150 176.063 175.800 0.188 0.000 1.099 150 F CA -0.030 58.082 58.000 0.186 0.000 1.185 150 F CB 1.104 40.229 39.000 0.209 0.000 1.115 150 F HN 0.208 nan 8.300 nan 0.000 0.526 151 K N 3.299 123.861 120.400 0.270 0.000 2.535 151 K HA 0.331 4.651 4.320 0.000 0.000 0.253 151 K C -1.103 175.624 176.600 0.212 0.000 0.953 151 K CA -0.678 55.731 56.287 0.203 0.000 0.863 151 K CB 1.792 34.331 32.500 0.065 0.000 1.111 151 K HN 0.696 nan 8.250 nan 0.000 0.431 152 C N 5.566 125.022 119.300 0.261 0.000 2.648 152 C HA 0.158 4.618 4.460 0.000 0.000 0.415 152 C C -0.570 174.506 174.990 0.144 0.000 1.366 152 C CA -1.571 57.583 59.018 0.227 0.000 1.756 152 C CB -0.090 27.832 27.740 0.304 0.000 2.549 152 C HN 0.743 nan 8.230 nan 0.000 0.597 153 P HA 0.015 nan 4.420 nan 0.000 0.229 153 P C 1.367 178.665 177.300 -0.004 0.000 1.160 153 P CA 1.034 64.162 63.100 0.048 0.000 0.777 153 P CB -0.059 31.667 31.700 0.044 0.000 0.814 154 c N -0.795 117.802 118.600 -0.005 0.000 2.518 154 c HA -0.006 4.564 4.570 0.000 0.000 0.279 154 c C 1.912 175.726 174.090 -0.461 0.000 1.279 154 c CA 1.042 57.248 56.329 -0.205 0.000 1.703 154 c CB -1.870 40.580 42.510 -0.101 0.000 2.072 154 c HN 0.372 nan 8.230 nan 0.000 0.487 155 H N -1.354 117.801 119.070 0.142 0.000 3.052 155 H HA 0.372 4.928 4.556 0.000 0.000 0.257 155 H C 1.128 176.484 175.328 0.046 0.000 1.193 155 H CA 0.594 56.710 56.048 0.112 0.000 1.072 155 H CB -0.059 29.821 29.762 0.197 0.000 1.685 155 H HN 0.419 nan 8.280 nan 0.000 0.630 156 G N 1.078 109.954 108.800 0.127 0.000 2.248 156 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 156 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 156 G C -0.154 174.776 174.900 0.051 0.000 1.082 156 G CA 0.242 45.386 45.100 0.073 0.000 0.863 156 G HN 0.316 nan 8.290 nan 0.000 0.495 157 S N -0.233 115.525 115.700 0.097 0.000 2.565 157 S HA 0.590 5.060 4.470 0.000 0.000 0.274 157 S C 0.298 174.916 174.600 0.029 0.000 1.309 157 S CA -0.173 58.032 58.200 0.008 0.000 1.043 157 S CB 1.374 64.634 63.200 0.099 0.000 0.939 157 S HN 0.527 nan 8.310 nan 0.000 0.504 158 Q N 1.767 121.478 119.800 -0.147 0.000 2.292 158 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 158 Q C -1.784 174.147 176.000 -0.115 0.000 1.024 158 Q CA -0.467 55.328 55.803 -0.015 0.000 0.768 158 Q CB 1.662 30.393 28.738 -0.012 0.000 1.250 158 Q HN 0.618 nan 8.270 nan 0.000 0.447 159 Y N 1.207 121.614 120.300 0.177 0.000 2.352 159 Y HA 0.269 4.819 4.550 0.000 0.000 0.339 159 Y C 0.439 176.502 175.900 0.273 0.000 0.992 159 Y CA -1.472 56.762 58.100 0.222 0.000 1.100 159 Y CB 0.919 39.545 38.460 0.277 0.000 1.192 159 Y HN 0.644 nan 8.280 nan 0.000 0.458 160 N N 0.603 119.498 118.700 0.326 0.000 2.288 160 N HA 0.197 4.937 4.740 0.000 0.000 0.237 160 N C 1.114 176.841 175.510 0.362 0.000 1.311 160 N CA 0.175 53.382 53.050 0.262 0.000 0.909 160 N CB 0.489 39.078 38.487 0.171 0.000 1.167 160 N HN 0.723 nan 8.380 nan 0.000 0.476 161 A N -0.760 122.248 122.820 0.313 0.000 2.148 161 A HA -0.261 4.059 4.320 0.000 0.000 0.222 161 A C 1.876 179.624 177.584 0.272 0.000 1.161 161 A CA 1.858 54.068 52.037 0.288 0.000 0.662 161 A CB -0.967 18.187 19.000 0.256 0.000 0.799 161 A HN 0.885 nan 8.150 nan 0.000 0.466 162 E N -2.368 118.013 120.200 0.301 0.000 2.447 162 E HA 0.269 4.619 4.350 0.000 0.000 0.195 162 E C 1.207 177.946 176.600 0.232 0.000 1.028 162 E CA 0.534 57.110 56.400 0.294 0.000 0.876 162 E CB 0.011 29.833 29.700 0.203 0.000 0.885 162 E HN 0.696 nan 8.360 nan 0.000 0.500 163 G N 1.798 110.796 108.800 0.330 0.000 2.195 163 G HA2 -0.281 3.679 3.960 0.000 0.000 0.224 163 G HA3 -0.281 3.679 3.960 0.000 0.000 0.224 163 G C 0.220 175.259 174.900 0.231 0.000 0.990 163 G CA 0.150 45.390 45.100 0.234 0.000 0.639 163 G HN 0.221 nan 8.290 nan 0.000 0.514 164 K N 1.406 121.914 120.400 0.181 0.000 2.379 164 K HA 0.496 4.816 4.320 0.000 0.000 0.284 164 K C 0.757 177.462 176.600 0.176 0.000 1.044 164 K CA -0.311 56.058 56.287 0.138 0.000 0.974 164 K CB 1.117 33.643 32.500 0.044 0.000 0.962 164 K HN 0.335 nan 8.250 nan 0.000 0.474 165 V N 6.080 126.068 119.914 0.124 0.000 2.509 165 V HA -0.049 4.071 4.120 0.000 0.000 0.297 165 V C 0.538 176.557 176.094 -0.124 0.000 1.014 165 V CA 0.505 62.711 62.300 -0.157 0.000 1.127 165 V CB 0.926 32.620 31.823 -0.214 0.000 0.925 165 V HN 0.759 nan 8.190 nan 0.000 0.480 166 V N 6.167 125.986 119.914 -0.159 0.000 3.570 166 V HA 0.365 4.485 4.120 0.000 0.000 0.257 166 V C 0.609 176.633 176.094 -0.117 0.000 1.272 166 V CA 0.529 62.777 62.300 -0.087 0.000 1.079 166 V CB 0.206 32.014 31.823 -0.025 0.000 0.829 166 V HN 0.893 nan 8.190 nan 0.000 0.454 167 R N 0.558 120.946 120.500 -0.187 0.000 2.621 167 R HA 0.644 4.984 4.340 0.000 0.000 0.284 167 R C -0.018 176.147 176.300 -0.225 0.000 0.998 167 R CA 0.163 56.166 56.100 -0.162 0.000 0.895 167 R CB 1.462 31.695 30.300 -0.112 0.000 1.195 167 R HN 0.162 nan 8.270 nan 0.000 0.450 168 G N 2.361 111.050 108.800 -0.184 0.000 2.509 168 G HA2 0.259 4.219 3.960 0.000 0.000 0.269 168 G HA3 0.259 4.219 3.960 0.000 0.000 0.269 168 G C -1.695 173.071 174.900 -0.222 0.000 1.416 168 G CA -1.326 43.643 45.100 -0.217 0.000 1.052 168 G HN 0.583 nan 8.290 nan 0.000 0.542 169 P HA 0.103 nan 4.420 nan 0.000 0.231 169 P C 0.589 177.666 177.300 -0.371 0.000 1.158 169 P CA 0.768 63.604 63.100 -0.439 0.000 0.763 169 P CB 0.016 31.256 31.700 -0.767 0.000 0.805 170 A N 1.538 124.190 122.820 -0.281 0.000 2.548 170 A HA 0.093 4.413 4.320 0.000 0.000 0.247 170 A C -0.925 176.559 177.584 -0.167 0.000 1.067 170 A CA -0.469 51.490 52.037 -0.130 0.000 0.757 170 A CB -0.311 18.635 19.000 -0.091 0.000 0.996 170 A HN 0.148 nan 8.150 nan 0.000 0.504 171 P HA 0.129 nan 4.420 nan 0.000 0.234 171 P C 0.122 177.302 177.300 -0.200 0.000 1.175 171 P CA 0.624 63.622 63.100 -0.171 0.000 0.801 171 P CB 0.269 31.866 31.700 -0.171 0.000 0.891 172 L N -1.180 119.899 121.223 -0.241 0.000 2.256 172 L HA 0.440 4.780 4.340 0.000 0.000 0.261 172 L C 0.433 177.366 176.870 0.105 0.000 1.022 172 L CA -1.015 53.674 54.840 -0.252 0.000 0.828 172 L CB 1.566 43.028 42.059 -0.997 0.000 1.374 172 L HN -0.286 nan 8.230 nan 0.000 0.436 173 S N 0.280 116.201 115.700 0.368 0.000 2.672 173 S HA 0.528 4.998 4.470 0.000 0.000 0.276 173 S C -0.312 174.593 174.600 0.508 0.000 1.207 173 S CA -0.724 57.759 58.200 0.473 0.000 1.002 173 S CB 1.034 64.426 63.200 0.320 0.000 0.998 173 S HN 0.279 nan 8.310 nan 0.000 0.542 174 L N 2.284 123.616 121.223 0.182 0.000 2.562 174 L HA 0.192 4.532 4.340 0.000 0.000 0.271 174 L C 0.920 177.587 176.870 -0.338 0.000 1.167 174 L CA -0.572 54.194 54.840 -0.123 0.000 0.917 174 L CB -0.521 41.296 42.059 -0.404 0.000 1.187 174 L HN 0.773 nan 8.230 nan 0.000 0.482 175 A N 5.510 128.020 122.820 -0.517 0.000 2.609 175 A HA 0.176 4.496 4.320 0.000 0.000 0.232 175 A C 0.178 176.867 177.584 -1.491 0.000 1.041 175 A CA 0.160 51.227 52.037 -1.616 0.000 0.753 175 A CB 0.046 18.189 19.000 -1.427 0.000 0.966 175 A HN 0.682 nan 8.150 nan 0.000 0.510 176 L N 0.765 120.745 121.223 -2.072 0.000 2.416 176 L HA 0.757 5.097 4.340 0.000 0.000 0.263 176 L C 0.531 177.041 176.870 -0.600 0.000 1.065 176 L CA -0.220 54.012 54.840 -1.014 0.000 0.798 176 L CB 1.471 42.863 42.059 -1.111 0.000 1.267 176 L HN 0.916 nan 8.230 nan 0.000 0.467 177 A N -0.622 122.120 122.820 -0.129 0.000 2.565 177 A HA 0.459 4.779 4.320 0.000 0.000 0.298 177 A C -1.347 176.336 177.584 0.165 0.000 1.062 177 A CA -0.778 51.218 52.037 -0.067 0.000 0.723 177 A CB 0.810 19.654 19.000 -0.261 0.000 1.282 177 A HN 0.656 nan 8.150 nan 0.000 0.400 178 H N 0.173 119.444 119.070 0.334 0.000 2.764 178 H HA 0.290 4.846 4.556 0.000 0.000 0.341 178 H C -0.162 175.321 175.328 0.259 0.000 1.072 178 H CA 0.046 56.243 56.048 0.248 0.000 1.444 178 H CB 1.361 31.163 29.762 0.068 0.000 1.458 178 H HN 0.652 nan 8.280 nan 0.000 0.572 179 C N 5.408 124.896 119.300 0.313 0.000 2.492 179 C HA 0.248 4.708 4.460 0.000 0.000 0.284 179 C C -0.579 174.419 174.990 0.013 0.000 1.082 179 C CA -0.754 58.350 59.018 0.144 0.000 1.555 179 C CB -1.741 26.079 27.740 0.133 0.000 1.798 179 C HN 0.698 nan 8.230 nan 0.000 0.413 180 D N 2.845 123.231 120.400 -0.022 0.000 2.175 180 D HA 0.508 5.148 4.640 0.000 0.000 0.248 180 D C -0.141 176.098 176.300 -0.101 0.000 1.047 180 D CA -0.093 53.875 54.000 -0.054 0.000 0.883 180 D CB 1.728 42.502 40.800 -0.043 0.000 1.180 180 D HN 0.337 nan 8.370 nan 0.000 0.438 181 V N 0.728 120.588 119.914 -0.090 0.000 2.837 181 V HA 0.770 4.890 4.120 0.000 0.000 0.310 181 V C 0.134 176.183 176.094 -0.074 0.000 1.059 181 V CA -0.762 61.479 62.300 -0.097 0.000 1.004 181 V CB 1.634 33.406 31.823 -0.085 0.000 1.045 181 V HN 0.728 nan 8.190 nan 0.000 0.465 182 A N 2.445 125.223 122.820 -0.070 0.000 3.307 182 A HA 0.601 4.921 4.320 0.000 0.000 0.289 182 A C -0.184 177.373 177.584 -0.045 0.000 1.138 182 A CA -0.358 51.646 52.037 -0.054 0.000 0.860 182 A CB -0.129 18.838 19.000 -0.055 0.000 1.318 182 A HN 0.961 nan 8.150 nan 0.000 0.551 186 L N -0.066 121.110 121.223 -0.080 0.000 3.829 186 L HA -0.169 4.171 4.340 0.000 0.000 0.440 186 L C 0.235 177.024 176.870 -0.136 0.000 1.192 186 L CA -0.391 54.394 54.840 -0.091 0.000 0.848 186 L CB -2.021 39.997 42.059 -0.067 0.000 1.744 186 L HN 0.272 nan 8.230 nan 0.000 0.920 187 V N 0.022 119.819 119.914 -0.194 0.000 2.521 187 V HA 0.337 4.457 4.120 0.000 0.000 0.286 187 V C 1.044 176.925 176.094 -0.354 0.000 1.034 187 V CA 0.768 62.893 62.300 -0.292 0.000 1.045 187 V CB 1.221 32.800 31.823 -0.406 0.000 0.974 187 V HN 0.525 nan 8.190 nan 0.000 0.480 188 T N 2.136 116.491 114.554 -0.331 0.000 2.900 188 T HA 0.719 5.069 4.350 0.000 0.000 0.295 188 T C -0.927 173.611 174.700 -0.271 0.000 1.044 188 T CA -0.622 61.305 62.100 -0.288 0.000 0.995 188 T CB 1.435 70.230 68.868 -0.122 0.000 1.072 188 T HN 0.110 nan 8.240 nan 0.000 0.473 189 F N 1.478 121.404 119.950 -0.039 0.000 2.404 189 F HA 0.657 5.184 4.527 0.000 0.000 0.339 189 F C 0.826 176.635 175.800 0.016 0.000 1.105 189 F CA -0.715 57.273 58.000 -0.020 0.000 1.087 189 F CB 1.784 40.755 39.000 -0.049 0.000 1.143 189 F HN 0.638 nan 8.300 nan 0.000 0.491 190 S N 0.789 116.664 115.700 0.291 0.000 2.532 190 S HA 0.495 4.965 4.470 0.000 0.000 0.301 190 S C -0.421 174.277 174.600 0.164 0.000 1.083 190 S CA -0.882 57.458 58.200 0.234 0.000 1.025 190 S CB 1.567 64.955 63.200 0.314 0.000 1.056 190 S HN 0.524 nan 8.310 nan 0.000 0.494 191 T N 3.165 117.809 114.554 0.150 0.000 2.930 191 T HA 0.071 4.421 4.350 0.000 0.000 0.306 191 T C -0.554 174.236 174.700 0.150 0.000 1.045 191 T CA -0.033 62.140 62.100 0.122 0.000 1.134 191 T CB 0.208 69.152 68.868 0.127 0.000 0.961 191 T HN 0.514 nan 8.240 nan 0.000 0.545 192 W N 2.805 124.092 121.300 -0.021 0.000 2.361 192 W HA 0.309 4.969 4.660 0.000 0.000 0.309 192 W C 0.094 176.739 176.519 0.210 0.000 1.122 192 W CA -0.621 56.751 57.345 0.045 0.000 1.208 192 W CB 0.990 30.514 29.460 0.106 0.000 1.246 192 W HN 0.722 nan 8.180 nan 0.000 0.490 193 T N 2.759 117.501 114.554 0.314 0.000 3.058 193 T HA -0.043 4.307 4.350 0.000 0.000 0.247 193 T C 0.471 175.291 174.700 0.200 0.000 0.987 193 T CA 0.102 62.324 62.100 0.204 0.000 1.062 193 T CB 0.265 69.189 68.868 0.095 0.000 1.048 193 T HN 0.535 nan 8.240 nan 0.000 0.468 194 E N 2.862 123.150 120.200 0.147 0.000 2.447 194 E HA 0.157 4.507 4.350 0.000 0.000 0.259 194 E C 0.039 176.870 176.600 0.385 0.000 1.196 194 E CA -0.236 56.275 56.400 0.185 0.000 0.995 194 E CB -0.118 29.635 29.700 0.088 0.000 0.974 194 E HN 0.297 nan 8.360 nan 0.000 0.465 195 T N -0.635 114.073 114.554 0.256 0.000 2.937 195 T HA -0.061 4.289 4.350 0.000 0.000 0.316 195 T C 0.189 175.060 174.700 0.284 0.000 1.079 195 T CA -0.465 61.746 62.100 0.185 0.000 1.131 195 T CB 0.662 69.602 68.868 0.121 0.000 1.000 195 T HN 0.526 nan 8.240 nan 0.000 0.549 196 D N 2.474 122.883 120.400 0.014 0.000 2.346 196 D HA 0.050 4.691 4.640 0.000 0.000 0.267 196 D C 1.059 177.309 176.300 -0.084 0.000 1.320 196 D CA -1.071 52.832 54.000 -0.161 0.000 0.951 196 D CB -0.387 40.247 40.800 -0.276 0.000 1.079 196 D HN 0.613 nan 8.370 nan 0.000 0.509 197 F N 2.968 122.967 119.950 0.082 0.000 2.236 197 F HA -0.120 4.407 4.527 0.000 0.000 0.302 197 F C 1.672 177.489 175.800 0.028 0.000 1.073 197 F CA 0.679 58.733 58.000 0.090 0.000 1.336 197 F CB -0.408 38.686 39.000 0.157 0.000 1.040 197 F HN 0.195 nan 8.300 nan 0.000 0.507 198 R N 0.401 120.498 120.500 -0.671 0.000 2.237 198 R HA 0.008 4.348 4.340 0.000 0.000 0.219 198 R C 0.989 177.214 176.300 -0.125 0.000 1.080 198 R CA 1.509 57.374 56.100 -0.392 0.000 0.995 198 R CB -0.519 29.441 30.300 -0.566 0.000 0.875 198 R HN 0.608 nan 8.270 nan 0.000 0.462 199 T N -6.061 108.437 114.554 -0.094 0.000 3.252 199 T HA 0.251 4.601 4.350 0.000 0.000 0.295 199 T C 1.239 175.939 174.700 0.001 0.000 0.897 199 T CA 0.144 62.227 62.100 -0.028 0.000 0.905 199 T CB 1.132 69.984 68.868 -0.028 0.000 1.202 199 T HN 0.244 nan 8.240 nan 0.000 0.592 200 G N 2.200 111.012 108.800 0.021 0.000 2.322 200 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 200 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 200 G C 0.102 175.016 174.900 0.023 0.000 0.992 200 G CA 0.603 45.732 45.100 0.048 0.000 0.624 200 G HN 0.697 nan 8.290 nan 0.000 0.543 201 L N 1.777 122.996 121.223 -0.006 0.000 2.426 201 L HA 0.387 4.727 4.340 0.000 0.000 0.271 201 L C 1.205 178.040 176.870 -0.058 0.000 1.169 201 L CA -0.475 54.352 54.840 -0.021 0.000 0.836 201 L CB 0.519 42.568 42.059 -0.018 0.000 1.112 201 L HN 0.557 nan 8.230 nan 0.000 0.465 202 E N 3.594 123.757 120.200 -0.062 0.000 2.415 202 E HA 0.177 4.527 4.350 0.000 0.000 0.262 202 E C -2.366 174.077 176.600 -0.261 0.000 1.038 202 E CA -1.727 54.606 56.400 -0.112 0.000 0.921 202 E CB -0.210 29.444 29.700 -0.077 0.000 0.950 202 E HN 0.321 nan 8.360 nan 0.000 0.438 203 P HA -0.146 nan 4.420 nan 0.000 0.267 203 P C 0.251 177.066 177.300 -0.807 0.000 1.200 203 P CA 0.002 62.396 63.100 -1.176 0.000 0.772 203 P CB 0.301 30.979 31.700 -1.704 0.000 0.855 204 W N 2.253 123.123 121.300 -0.716 0.000 2.762 204 W HA 0.071 4.731 4.660 0.000 0.000 0.265 204 W C 1.087 177.512 176.519 -0.157 0.000 1.263 204 W CA -0.109 57.063 57.345 -0.288 0.000 1.411 204 W CB -1.478 27.917 29.460 -0.108 0.000 1.065 204 W HN 0.390 nan 8.180 nan 0.000 0.609 205 W N 2.421 123.265 121.300 -0.759 0.000 3.216 205 W HA 0.602 5.262 4.660 0.000 0.000 0.247 205 W C 0.299 176.669 176.519 -0.249 0.000 1.326 205 W CA -0.212 56.753 57.345 -0.634 0.000 1.564 205 W CB -1.102 27.707 29.460 -1.085 0.000 1.113 205 W HN -0.085 nan 8.180 nan 0.000 0.722 206 A N 0.000 122.678 122.820 -0.237 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 206 A CB 0.000 18.889 19.000 -0.185 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486