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 3bq4_1_G DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGINP PPNCQIVENT NTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKTA NIQLRLYFDS SGNLLTEESD LKIPLKNKSS TATSETVASS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLFPL NISIMLNSRM DATA SEQUENCE ISSNVAYAIQ FEWNLNASES PESNIATLTT SPFFFSYITE DD 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.171 176.117 0.091 0.000 1.063 131 I CA 0.000 61.312 61.300 0.020 0.000 1.566 131 I CB 0.000 38.029 38.000 0.049 0.000 1.214 132 N N 1.712 120.419 118.700 0.012 0.000 2.581 132 N HA 0.186 4.925 4.740 -0.001 0.000 0.230 132 N C -0.558 175.021 175.510 0.115 0.000 1.310 132 N CA 0.488 53.548 53.050 0.016 0.000 0.886 132 N CB 0.096 38.544 38.487 -0.065 0.000 1.205 132 N HN 0.407 nan 8.380 nan 0.000 0.488 133 T N 0.864 115.518 114.554 0.168 0.000 3.193 133 T HA 0.298 4.648 4.350 -0.001 0.000 0.332 133 T C -1.545 172.946 174.700 -0.348 0.000 1.208 133 T CA -0.550 61.498 62.100 -0.086 0.000 1.080 133 T CB 2.027 70.646 68.868 -0.416 0.000 1.180 133 T HN -0.074 nan 8.240 nan 0.000 0.469 134 L N 5.400 126.294 121.223 -0.549 0.000 2.406 134 L HA 0.923 5.262 4.340 -0.001 0.000 0.272 134 L C -1.581 175.173 176.870 -0.194 0.000 0.980 134 L CA -0.185 54.254 54.840 -0.670 0.000 0.831 134 L CB 0.965 42.143 42.059 -1.469 0.000 1.253 134 L HN 0.808 nan 8.230 nan 0.000 0.406 135 W N 2.488 123.714 121.300 -0.123 0.000 3.483 135 W HA 0.704 5.363 4.660 -0.000 0.000 0.378 135 W C 0.221 176.746 176.519 0.011 0.000 1.097 135 W CA -0.016 57.312 57.345 -0.029 0.000 1.075 135 W CB -0.074 29.371 29.460 -0.026 0.000 1.534 135 W HN 0.508 nan 8.180 nan 0.000 0.610 136 T N -1.744 112.936 114.554 0.211 0.000 2.985 136 T HA 0.497 4.846 4.350 -0.001 0.000 0.254 136 T C 0.758 175.266 174.700 -0.320 0.000 1.021 136 T CA 0.631 62.723 62.100 -0.013 0.000 0.957 136 T CB -0.348 68.528 68.868 0.012 0.000 1.047 136 T HN 1.991 nan 8.240 nan 0.000 0.511 137 G N 1.462 109.681 108.800 -0.968 0.000 2.911 137 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.686 137 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.686 137 G C -0.652 173.653 174.900 -0.992 0.000 1.136 137 G CA -0.825 43.513 45.100 -1.269 0.000 0.764 137 G HN 0.550 nan 8.290 nan 0.000 0.626 138 I N 2.515 122.441 120.570 -1.074 0.000 2.671 138 I HA -0.006 4.164 4.170 -0.001 0.000 0.285 138 I C 0.985 176.906 176.117 -0.327 0.000 1.148 138 I CA 0.187 61.146 61.300 -0.568 0.000 1.386 138 I CB 0.188 37.966 38.000 -0.369 0.000 1.406 138 I HN 0.772 nan 8.210 nan 0.000 0.540 139 N N 6.129 124.692 118.700 -0.228 0.000 2.441 139 N HA -0.106 4.634 4.740 -0.001 0.000 0.292 139 N C -2.564 172.858 175.510 -0.146 0.000 1.378 139 N CA 0.075 53.038 53.050 -0.145 0.000 0.651 139 N CB 0.044 38.466 38.487 -0.109 0.000 0.926 139 N HN 0.405 nan 8.380 nan 0.000 0.517 140 P HA 0.571 nan 4.420 nan 0.000 0.292 140 P C -2.887 174.371 177.300 -0.070 0.000 1.308 140 P CA -1.352 61.684 63.100 -0.107 0.000 0.933 140 P CB 1.751 33.383 31.700 -0.113 0.000 1.217 141 P HA 0.187 nan 4.420 nan 0.000 0.274 141 P C -2.318 174.962 177.300 -0.034 0.000 1.237 141 P CA -1.747 61.329 63.100 -0.040 0.000 0.793 141 P CB -1.080 30.601 31.700 -0.031 0.000 0.977 142 P HA -0.109 nan 4.420 nan 0.000 0.252 142 P C 0.071 177.361 177.300 -0.017 0.000 1.147 142 P CA 0.852 63.936 63.100 -0.026 0.000 0.779 142 P CB -0.417 31.269 31.700 -0.023 0.000 0.733 143 N N 1.258 119.950 118.700 -0.014 0.000 2.143 143 N HA 0.084 4.823 4.740 -0.001 0.000 0.222 143 N C 0.201 175.716 175.510 0.008 0.000 1.264 143 N CA -0.498 52.551 53.050 -0.002 0.000 0.897 143 N CB 0.020 38.506 38.487 -0.001 0.000 1.092 143 N HN 0.218 nan 8.380 nan 0.000 0.516 144 C N 0.545 119.847 119.300 0.003 0.000 2.596 144 C HA 0.421 4.881 4.460 -0.001 0.000 0.372 144 C C 0.114 175.114 174.990 0.017 0.000 1.881 144 C CA -0.031 58.996 59.018 0.015 0.000 1.902 144 C CB 0.948 28.692 27.740 0.006 0.000 1.922 144 C HN 0.554 nan 8.230 nan 0.000 0.495 145 Q N -0.228 119.587 119.800 0.025 0.000 3.775 145 Q HA 0.253 4.592 4.340 -0.001 0.000 0.163 145 Q C -0.308 175.715 176.000 0.038 0.000 0.819 145 Q CA -0.035 55.784 55.803 0.026 0.000 0.893 145 Q CB 0.008 28.764 28.738 0.029 0.000 1.515 145 Q HN 0.699 nan 8.270 nan 0.000 0.482 146 I N 0.538 121.127 120.570 0.031 0.000 2.761 146 I HA 0.000 4.169 4.170 -0.001 0.000 0.261 146 I C 0.554 176.699 176.117 0.046 0.000 1.198 146 I CA 0.533 61.860 61.300 0.045 0.000 1.482 146 I CB 0.356 38.372 38.000 0.027 0.000 1.100 146 I HN 0.235 nan 8.210 nan 0.000 0.445 147 V N 1.319 121.253 119.914 0.034 0.000 2.716 147 V HA 0.051 4.171 4.120 -0.001 0.000 0.304 147 V C 1.021 177.136 176.094 0.034 0.000 1.053 147 V CA -0.598 61.722 62.300 0.033 0.000 0.984 147 V CB 1.534 33.371 31.823 0.024 0.000 1.021 147 V HN 0.349 nan 8.190 nan 0.000 0.467 148 E N 1.419 121.639 120.200 0.034 0.000 2.416 148 E HA -0.018 4.332 4.350 -0.001 0.000 0.189 148 E C 0.708 177.323 176.600 0.025 0.000 1.091 148 E CA 0.720 57.140 56.400 0.033 0.000 0.889 148 E CB -0.031 29.688 29.700 0.033 0.000 1.015 148 E HN 0.739 nan 8.360 nan 0.000 0.479 149 N N 0.288 119.001 118.700 0.022 0.000 2.802 149 N HA -0.058 4.681 4.740 -0.001 0.000 0.254 149 N C -0.510 175.009 175.510 0.016 0.000 1.012 149 N CA 1.076 54.137 53.050 0.017 0.000 0.986 149 N CB 0.333 38.830 38.487 0.015 0.000 1.711 149 N HN 0.155 nan 8.380 nan 0.000 0.581 150 T N 0.720 115.283 114.554 0.015 0.000 2.567 150 T HA -0.184 4.165 4.350 -0.001 0.000 0.218 150 T C 0.928 175.635 174.700 0.012 0.000 1.017 150 T CA 0.749 62.856 62.100 0.012 0.000 1.161 150 T CB -0.069 68.807 68.868 0.012 0.000 1.010 150 T HN 0.540 nan 8.240 nan 0.000 0.447 151 N N 1.927 120.633 118.700 0.009 0.000 2.395 151 N HA -0.014 4.725 4.740 -0.001 0.000 0.175 151 N C 0.819 176.333 175.510 0.008 0.000 1.029 151 N CA 0.811 53.866 53.050 0.008 0.000 0.897 151 N CB -0.167 38.323 38.487 0.006 0.000 0.991 151 N HN 0.940 nan 8.380 nan 0.000 0.441 152 T N -2.165 112.393 114.554 0.006 0.000 2.693 152 T HA 0.356 4.705 4.350 -0.001 0.000 0.278 152 T C -0.637 174.066 174.700 0.005 0.000 0.994 152 T CA -0.979 61.124 62.100 0.005 0.000 1.033 152 T CB 0.885 69.754 68.868 0.002 0.000 1.342 152 T HN -0.059 nan 8.240 nan 0.000 0.538 153 N N 2.163 120.864 118.700 0.002 0.000 2.470 153 N HA 0.226 4.965 4.740 -0.001 0.000 0.268 153 N C -0.267 175.239 175.510 -0.007 0.000 1.136 153 N CA -0.101 52.949 53.050 -0.000 0.000 0.961 153 N CB 1.210 39.696 38.487 -0.002 0.000 1.067 153 N HN 0.798 nan 8.380 nan 0.000 0.468 154 D N -0.464 119.931 120.400 -0.009 0.000 2.441 154 D HA 0.179 4.818 4.640 -0.001 0.000 0.210 154 D C 0.857 177.136 176.300 -0.034 0.000 1.102 154 D CA -0.241 53.748 54.000 -0.018 0.000 0.840 154 D CB 0.352 41.145 40.800 -0.012 0.000 0.990 154 D HN 0.483 nan 8.370 nan 0.000 0.505 155 G N -0.659 108.120 108.800 -0.036 0.000 3.022 155 G HA2 0.624 4.583 3.960 -0.001 0.000 0.284 155 G HA3 0.624 4.583 3.960 -0.001 0.000 0.284 155 G C -1.359 173.509 174.900 -0.054 0.000 1.375 155 G CA -1.081 43.983 45.100 -0.060 0.000 0.902 155 G HN -0.037 nan 8.290 nan 0.000 0.538 156 K N 0.275 120.631 120.400 -0.073 0.000 2.664 156 K HA 0.322 4.641 4.320 -0.001 0.000 0.234 156 K C -1.478 175.081 176.600 -0.068 0.000 0.980 156 K CA -0.554 55.696 56.287 -0.062 0.000 0.996 156 K CB 1.938 34.400 32.500 -0.064 0.000 1.190 156 K HN 0.241 nan 8.250 nan 0.000 0.479 157 L N 2.007 123.207 121.223 -0.039 0.000 2.305 157 L HA 0.344 4.683 4.340 -0.001 0.000 0.281 157 L C -0.486 176.383 176.870 -0.001 0.000 1.085 157 L CA 0.598 55.424 54.840 -0.024 0.000 0.813 157 L CB 1.543 43.612 42.059 0.017 0.000 1.157 157 L HN 0.415 nan 8.230 nan 0.000 0.436 158 T N 6.269 120.838 114.554 0.026 0.000 2.786 158 T HA 0.595 4.945 4.350 -0.001 0.000 0.283 158 T C -1.260 173.543 174.700 0.172 0.000 0.992 158 T CA -0.212 61.936 62.100 0.081 0.000 0.954 158 T CB 0.739 69.685 68.868 0.130 0.000 0.934 158 T HN 0.437 nan 8.240 nan 0.000 0.440 159 L N 5.545 126.884 121.223 0.192 0.000 2.439 159 L HA 0.708 5.047 4.340 -0.001 0.000 0.270 159 L C -1.472 175.603 176.870 0.341 0.000 0.972 159 L CA -0.589 54.418 54.840 0.278 0.000 0.836 159 L CB 1.740 43.934 42.059 0.226 0.000 1.255 159 L HN 0.405 nan 8.230 nan 0.000 0.404 160 V N 6.213 126.354 119.914 0.379 0.000 2.376 160 V HA 0.486 4.605 4.120 -0.001 0.000 0.287 160 V C -0.524 175.687 176.094 0.194 0.000 1.015 160 V CA -0.601 61.877 62.300 0.297 0.000 0.834 160 V CB 1.590 33.541 31.823 0.213 0.000 1.001 160 V HN 0.497 nan 8.190 nan 0.000 0.428 161 L N 5.874 127.181 121.223 0.139 0.000 2.282 161 L HA 0.656 4.995 4.340 -0.001 0.000 0.288 161 L C -0.269 176.656 176.870 0.091 0.000 1.033 161 L CA -0.285 54.619 54.840 0.107 0.000 0.807 161 L CB 1.713 43.867 42.059 0.159 0.000 1.209 161 L HN 0.358 nan 8.230 nan 0.000 0.423 162 V N 3.894 123.839 119.914 0.052 0.000 2.588 162 V HA 0.388 4.507 4.120 -0.001 0.000 0.304 162 V C 0.258 176.349 176.094 -0.005 0.000 1.042 162 V CA -1.125 61.200 62.300 0.043 0.000 0.877 162 V CB 2.484 34.270 31.823 -0.061 0.000 0.996 162 V HN 0.573 nan 8.190 nan 0.000 0.425 163 K N 3.285 123.665 120.400 -0.034 0.000 2.350 163 K HA 0.292 4.612 4.320 -0.001 0.000 0.279 163 K C -0.225 176.286 176.600 -0.147 0.000 1.027 163 K CA 0.200 56.370 56.287 -0.195 0.000 0.969 163 K CB 0.482 32.767 32.500 -0.358 0.000 0.954 163 K HN 0.611 nan 8.250 nan 0.000 0.474 164 N N 2.063 120.676 118.700 -0.145 0.000 2.664 164 N HA 0.158 4.897 4.740 -0.001 0.000 0.287 164 N C 0.328 175.777 175.510 -0.101 0.000 1.869 164 N CA 0.643 53.624 53.050 -0.114 0.000 0.832 164 N CB 0.551 38.972 38.487 -0.110 0.000 1.293 164 N HN 0.839 nan 8.380 nan 0.000 0.498 165 G N 0.990 109.726 108.800 -0.108 0.000 2.675 165 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.312 165 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.312 165 G C 1.110 175.962 174.900 -0.080 0.000 1.186 165 G CA 0.481 45.528 45.100 -0.088 0.000 0.965 165 G HN 0.510 nan 8.290 nan 0.000 0.548 166 G N 0.378 109.143 108.800 -0.057 0.000 2.394 166 G HA2 0.390 4.349 3.960 -0.001 0.000 0.215 166 G HA3 0.390 4.349 3.960 -0.001 0.000 0.215 166 G C 0.945 175.830 174.900 -0.025 0.000 1.165 166 G CA 1.249 46.327 45.100 -0.037 0.000 0.784 166 G HN 0.780 nan 8.290 nan 0.000 0.535 167 L N -0.190 121.007 121.223 -0.044 0.000 2.331 167 L HA 0.611 4.950 4.340 -0.001 0.000 0.268 167 L C -0.488 176.297 176.870 -0.141 0.000 1.015 167 L CA -1.119 53.687 54.840 -0.056 0.000 0.807 167 L CB 2.299 44.327 42.059 -0.052 0.000 1.293 167 L HN -0.200 nan 8.230 nan 0.000 0.451 168 V N 0.394 120.147 119.914 -0.267 0.000 2.581 168 V HA 0.341 4.460 4.120 -0.001 0.000 0.303 168 V C -0.488 175.357 176.094 -0.414 0.000 1.041 168 V CA -0.733 61.346 62.300 -0.368 0.000 0.907 168 V CB 1.807 33.254 31.823 -0.626 0.000 0.994 168 V HN 0.605 nan 8.190 nan 0.000 0.442 169 N N 2.559 121.073 118.700 -0.310 0.000 2.426 169 N HA 0.541 5.280 4.740 -0.001 0.000 0.257 169 N C 0.142 175.372 175.510 -0.466 0.000 1.002 169 N CA 0.111 52.958 53.050 -0.338 0.000 0.942 169 N CB 1.673 40.034 38.487 -0.209 0.000 1.112 169 N HN 0.916 nan 8.380 nan 0.000 0.499 170 G N 0.992 109.240 108.800 -0.920 0.000 2.425 170 G HA2 0.485 4.444 3.960 -0.001 0.000 0.302 170 G HA3 0.485 4.444 3.960 -0.001 0.000 0.302 170 G C -1.484 173.120 174.900 -0.494 0.000 1.159 170 G CA -0.210 43.941 45.100 -1.581 0.000 0.865 170 G HN 0.524 nan 8.290 nan 0.000 0.515 171 Y N 0.809 121.048 120.300 -0.102 0.000 2.299 171 Y HA 0.451 5.001 4.550 -0.001 0.000 0.318 171 Y C -1.423 174.700 175.900 0.372 0.000 1.205 171 Y CA -0.801 57.455 58.100 0.261 0.000 1.106 171 Y CB 1.372 39.960 38.460 0.213 0.000 1.246 171 Y HN 0.524 nan 8.280 nan 0.000 0.415 172 V N 4.960 125.024 119.914 0.250 0.000 2.841 172 V HA 0.819 4.938 4.120 -0.001 0.000 0.310 172 V C -0.901 175.237 176.094 0.074 0.000 1.090 172 V CA -0.329 62.089 62.300 0.196 0.000 0.930 172 V CB 2.020 33.881 31.823 0.064 0.000 1.014 172 V HN 0.772 nan 8.190 nan 0.000 0.425 173 S N 4.678 120.420 115.700 0.070 0.000 2.533 173 S HA 0.753 5.223 4.470 -0.001 0.000 0.271 173 S C -1.728 172.783 174.600 -0.148 0.000 1.143 173 S CA -0.633 57.547 58.200 -0.033 0.000 0.891 173 S CB 1.858 65.055 63.200 -0.005 0.000 1.105 173 S HN 0.785 nan 8.310 nan 0.000 0.468 174 L N 3.155 124.161 121.223 -0.362 0.000 2.365 174 L HA 0.802 5.141 4.340 -0.001 0.000 0.273 174 L C -1.513 175.173 176.870 -0.307 0.000 1.000 174 L CA -0.920 53.675 54.840 -0.409 0.000 0.819 174 L CB 1.996 43.589 42.059 -0.776 0.000 1.284 174 L HN 0.747 nan 8.230 nan 0.000 0.418 175 V N 3.906 123.693 119.914 -0.212 0.000 2.327 175 V HA 0.315 4.434 4.120 -0.001 0.000 0.272 175 V C 0.736 176.739 176.094 -0.153 0.000 1.019 175 V CA -0.685 61.517 62.300 -0.163 0.000 0.814 175 V CB 1.154 32.915 31.823 -0.102 0.000 1.040 175 V HN 0.915 nan 8.190 nan 0.000 0.440 176 G N 2.868 111.555 108.800 -0.188 0.000 2.178 176 G HA2 0.277 4.236 3.960 -0.001 0.000 0.244 176 G HA3 0.277 4.236 3.960 -0.001 0.000 0.244 176 G C 0.720 175.560 174.900 -0.101 0.000 1.213 176 G CA 0.226 45.232 45.100 -0.156 0.000 0.912 176 G HN 0.481 nan 8.290 nan 0.000 0.474 177 V N 2.513 122.381 119.914 -0.076 0.000 2.602 177 V HA 0.056 4.175 4.120 -0.001 0.000 0.235 177 V C 1.875 177.945 176.094 -0.040 0.000 1.087 177 V CA 1.316 63.584 62.300 -0.053 0.000 1.117 177 V CB -0.428 31.369 31.823 -0.044 0.000 0.820 177 V HN 0.893 nan 8.190 nan 0.000 0.490 178 S N 1.895 117.575 115.700 -0.034 0.000 2.533 178 S HA -0.045 4.424 4.470 -0.001 0.000 0.282 178 S C 1.203 175.789 174.600 -0.023 0.000 1.304 178 S CA 0.156 58.342 58.200 -0.023 0.000 1.063 178 S CB 0.516 63.706 63.200 -0.016 0.000 0.881 178 S HN 0.639 nan 8.310 nan 0.000 0.493 179 D N 3.952 124.342 120.400 -0.016 0.000 2.172 179 D HA -0.221 4.418 4.640 -0.001 0.000 0.196 179 D C 1.417 177.713 176.300 -0.007 0.000 0.999 179 D CA 2.018 56.011 54.000 -0.011 0.000 0.856 179 D CB -1.445 39.352 40.800 -0.005 0.000 0.934 179 D HN 0.656 nan 8.370 nan 0.000 0.453 180 T N 0.927 115.479 114.554 -0.005 0.000 2.665 180 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 180 T C 2.278 176.979 174.700 0.001 0.000 1.035 180 T CA 1.860 63.961 62.100 0.002 0.000 1.151 180 T CB -0.598 68.272 68.868 0.003 0.000 0.862 180 T HN 0.119 nan 8.240 nan 0.000 0.438 181 V N 2.308 122.215 119.914 -0.012 0.000 2.809 181 V HA -0.056 4.064 4.120 -0.001 0.000 0.256 181 V C 2.209 178.276 176.094 -0.046 0.000 1.080 181 V CA 1.041 63.327 62.300 -0.024 0.000 1.102 181 V CB -0.638 31.159 31.823 -0.044 0.000 0.705 181 V HN 0.460 nan 8.190 nan 0.000 0.475 182 N N 0.271 118.945 118.700 -0.044 0.000 2.494 182 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 182 N C 1.798 177.305 175.510 -0.006 0.000 1.076 182 N CA 0.804 53.822 53.050 -0.052 0.000 0.908 182 N CB 0.071 38.537 38.487 -0.036 0.000 0.967 182 N HN 0.634 nan 8.380 nan 0.000 0.449 183 Q N -0.075 119.736 119.800 0.018 0.000 2.356 183 Q HA 0.201 4.540 4.340 -0.001 0.000 0.205 183 Q C 1.697 177.741 176.000 0.074 0.000 0.901 183 Q CA -0.081 55.749 55.803 0.046 0.000 0.938 183 Q CB 0.290 29.047 28.738 0.032 0.000 1.081 183 Q HN 0.233 nan 8.270 nan 0.000 0.517 184 M N -0.429 119.224 119.600 0.089 0.000 2.108 184 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 184 M C 0.724 177.133 176.300 0.183 0.000 1.066 184 M CA 1.409 56.787 55.300 0.130 0.000 1.107 184 M CB -0.177 32.522 32.600 0.166 0.000 1.356 184 M HN 0.175 nan 8.290 nan 0.000 0.406 185 F N 0.148 120.040 119.950 -0.097 0.000 2.795 185 F HA -0.019 4.507 4.527 -0.001 0.000 0.303 185 F C 2.409 178.192 175.800 -0.028 0.000 1.186 185 F CA 0.653 58.580 58.000 -0.121 0.000 1.415 185 F CB -0.937 37.869 39.000 -0.323 0.000 1.106 185 F HN 0.100 nan 8.300 nan 0.000 0.558 186 T N -1.127 113.505 114.554 0.129 0.000 2.978 186 T HA -0.049 4.300 4.350 -0.001 0.000 0.262 186 T C 1.582 176.323 174.700 0.068 0.000 1.063 186 T CA 0.940 63.101 62.100 0.102 0.000 1.140 186 T CB 0.217 69.130 68.868 0.076 0.000 0.886 186 T HN 0.296 nan 8.240 nan 0.000 0.470 187 Q N 0.739 120.557 119.800 0.030 0.000 1.944 187 Q HA 0.156 4.495 4.340 -0.001 0.000 0.734 187 Q C 1.650 177.642 176.000 -0.015 0.000 0.975 187 Q CA 0.611 56.416 55.803 0.004 0.000 0.728 187 Q CB 0.117 28.845 28.738 -0.016 0.000 3.333 187 Q HN 0.366 nan 8.270 nan 0.000 0.236 188 K N -1.641 118.722 120.400 -0.062 0.000 2.585 188 K HA 0.327 4.647 4.320 -0.001 0.000 0.210 188 K C -0.481 176.024 176.600 -0.159 0.000 1.294 188 K CA 0.028 56.258 56.287 -0.095 0.000 1.025 188 K CB 1.471 33.929 32.500 -0.069 0.000 1.076 188 K HN 0.158 nan 8.250 nan 0.000 0.613 189 T N 0.604 115.063 114.554 -0.158 0.000 2.885 189 T HA 0.696 5.045 4.350 -0.001 0.000 0.322 189 T C -1.848 172.764 174.700 -0.146 0.000 1.387 189 T CA -0.314 61.686 62.100 -0.167 0.000 1.041 189 T CB 2.048 70.850 68.868 -0.110 0.000 1.287 189 T HN 0.366 nan 8.240 nan 0.000 0.491 190 A N 2.043 124.783 122.820 -0.134 0.000 2.540 190 A HA 0.857 5.177 4.320 -0.001 0.000 0.291 190 A C -1.800 175.786 177.584 0.004 0.000 1.083 190 A CA -0.809 51.199 52.037 -0.049 0.000 0.650 190 A CB 1.571 20.559 19.000 -0.021 0.000 1.292 190 A HN 0.734 nan 8.150 nan 0.000 0.435 191 N N -0.031 118.704 118.700 0.059 0.000 2.793 191 N HA 0.418 5.157 4.740 -0.001 0.000 0.251 191 N C -1.087 174.495 175.510 0.121 0.000 1.308 191 N CA -0.253 52.848 53.050 0.086 0.000 0.781 191 N CB 0.480 38.993 38.487 0.044 0.000 1.439 191 N HN 0.915 nan 8.380 nan 0.000 0.562 192 I N -0.022 120.662 120.570 0.191 0.000 2.566 192 I HA 0.638 4.808 4.170 -0.001 0.000 0.303 192 I C -0.578 175.694 176.117 0.257 0.000 0.983 192 I CA -0.648 60.773 61.300 0.201 0.000 1.235 192 I CB 1.725 39.843 38.000 0.197 0.000 1.386 192 I HN 0.448 nan 8.210 nan 0.000 0.494 193 Q N 5.518 125.444 119.800 0.209 0.000 2.353 193 Q HA 0.654 4.993 4.340 -0.001 0.000 0.275 193 Q C -2.116 173.987 176.000 0.173 0.000 1.029 193 Q CA -0.990 54.921 55.803 0.180 0.000 0.848 193 Q CB 2.506 31.294 28.738 0.085 0.000 1.390 193 Q HN 0.761 nan 8.270 nan 0.000 0.401 194 L N 2.237 123.576 121.223 0.194 0.000 2.349 194 L HA 0.633 4.973 4.340 -0.001 0.000 0.278 194 L C -0.501 176.409 176.870 0.066 0.000 0.996 194 L CA -0.829 54.112 54.840 0.169 0.000 0.825 194 L CB 1.854 44.077 42.059 0.272 0.000 1.243 194 L HN 0.558 nan 8.230 nan 0.000 0.412 195 R N 3.436 123.926 120.500 -0.016 0.000 2.255 195 R HA 0.643 4.982 4.340 -0.001 0.000 0.326 195 R C -1.229 174.864 176.300 -0.344 0.000 0.986 195 R CA -0.827 55.151 56.100 -0.204 0.000 0.847 195 R CB 1.549 31.777 30.300 -0.120 0.000 1.111 195 R HN 0.293 nan 8.270 nan 0.000 0.452 196 L N 3.690 124.624 121.223 -0.482 0.000 2.334 196 L HA 0.481 4.820 4.340 -0.001 0.000 0.276 196 L C -0.881 175.496 176.870 -0.822 0.000 1.014 196 L CA -0.667 53.883 54.840 -0.482 0.000 0.815 196 L CB 1.062 43.004 42.059 -0.195 0.000 1.268 196 L HN 0.479 nan 8.230 nan 0.000 0.428 197 Y N 2.096 122.195 120.300 -0.335 0.000 2.462 197 Y HA 0.670 5.219 4.550 -0.001 0.000 0.346 197 Y C -0.695 174.947 175.900 -0.430 0.000 0.976 197 Y CA -0.602 57.365 58.100 -0.222 0.000 1.044 197 Y CB 1.871 40.292 38.460 -0.066 0.000 1.230 197 Y HN 0.306 nan 8.280 nan 0.000 0.455 198 F N 0.893 121.037 119.950 0.324 0.000 2.577 198 F HA 0.399 4.925 4.527 -0.001 0.000 0.318 198 F C -0.110 175.837 175.800 0.246 0.000 1.065 198 F CA -1.159 57.008 58.000 0.277 0.000 0.929 198 F CB 1.392 40.582 39.000 0.316 0.000 1.237 198 F HN 0.509 nan 8.300 nan 0.000 0.468 199 D N -0.994 119.635 120.400 0.381 0.000 2.478 199 D HA 0.190 4.829 4.640 -0.001 0.000 0.269 199 D C 1.054 177.498 176.300 0.240 0.000 1.232 199 D CA -0.326 53.806 54.000 0.220 0.000 1.059 199 D CB 0.083 40.978 40.800 0.159 0.000 1.104 199 D HN 0.416 nan 8.370 nan 0.000 0.566 200 S N -1.050 114.723 115.700 0.122 0.000 2.441 200 S HA -0.240 4.229 4.470 -0.001 0.000 0.242 200 S C 1.547 176.303 174.600 0.259 0.000 1.018 200 S CA 1.283 59.556 58.200 0.122 0.000 0.988 200 S CB -0.887 62.347 63.200 0.057 0.000 0.778 200 S HN 0.627 nan 8.310 nan 0.000 0.498 201 S N -0.350 115.497 115.700 0.246 0.000 2.578 201 S HA 0.557 5.026 4.470 -0.001 0.000 0.231 201 S C 1.212 175.955 174.600 0.239 0.000 0.994 201 S CA 0.219 58.551 58.200 0.220 0.000 0.956 201 S CB 0.112 63.405 63.200 0.155 0.000 0.870 201 S HN 1.361 nan 8.310 nan 0.000 0.494 202 G N 1.197 110.195 108.800 0.330 0.000 2.132 202 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.228 202 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.228 202 G C -0.384 174.712 174.900 0.327 0.000 1.000 202 G CA -0.213 45.038 45.100 0.252 0.000 0.693 202 G HN 0.613 nan 8.290 nan 0.000 0.515 203 N N -0.366 118.567 118.700 0.390 0.000 2.438 203 N HA 0.572 5.311 4.740 -0.001 0.000 0.282 203 N C 0.193 175.959 175.510 0.427 0.000 1.037 203 N CA -0.816 52.452 53.050 0.363 0.000 0.942 203 N CB 1.556 40.175 38.487 0.221 0.000 1.136 203 N HN 0.262 nan 8.380 nan 0.000 0.481 204 L N 2.729 124.165 121.223 0.356 0.000 2.490 204 L HA 0.097 4.436 4.340 -0.001 0.000 0.274 204 L C -1.068 175.816 176.870 0.023 0.000 1.201 204 L CA 0.256 55.116 54.840 0.033 0.000 0.869 204 L CB 0.262 42.327 42.059 0.011 0.000 1.123 204 L HN 0.442 nan 8.230 nan 0.000 0.484 205 L N 5.084 126.285 121.223 -0.037 0.000 2.321 205 L HA 0.249 4.589 4.340 -0.001 0.000 0.272 205 L C 1.450 178.330 176.870 0.016 0.000 1.050 205 L CA 0.304 55.158 54.840 0.023 0.000 0.893 205 L CB 0.452 42.540 42.059 0.048 0.000 1.272 205 L HN 0.844 nan 8.230 nan 0.000 0.435 206 T N -2.180 112.385 114.554 0.019 0.000 2.946 206 T HA -0.185 4.164 4.350 -0.001 0.000 0.271 206 T C 1.507 176.225 174.700 0.029 0.000 1.104 206 T CA 1.397 63.509 62.100 0.021 0.000 1.114 206 T CB 0.122 69.005 68.868 0.024 0.000 0.867 206 T HN 0.403 nan 8.240 nan 0.000 0.513 207 E N 1.610 121.826 120.200 0.027 0.000 2.076 207 E HA -0.051 4.299 4.350 -0.001 0.000 0.190 207 E C 2.065 178.684 176.600 0.031 0.000 0.979 207 E CA 1.288 57.702 56.400 0.022 0.000 0.807 207 E CB -0.195 29.510 29.700 0.009 0.000 0.761 207 E HN 0.708 nan 8.360 nan 0.000 0.454 208 E N -0.016 120.210 120.200 0.043 0.000 2.102 208 E HA 0.063 4.413 4.350 -0.001 0.000 0.190 208 E C 0.385 177.125 176.600 0.234 0.000 0.971 208 E CA 0.729 57.170 56.400 0.068 0.000 0.821 208 E CB 0.053 29.722 29.700 -0.052 0.000 0.777 208 E HN 0.193 nan 8.360 nan 0.000 0.460 209 S N 1.146 116.993 115.700 0.245 0.000 2.565 209 S HA 0.090 4.559 4.470 -0.001 0.000 0.276 209 S C 0.408 175.047 174.600 0.065 0.000 1.326 209 S CA -0.710 57.582 58.200 0.154 0.000 1.045 209 S CB 1.115 64.291 63.200 -0.039 0.000 0.918 209 S HN -0.026 nan 8.310 nan 0.000 0.505 210 D N 0.210 120.637 120.400 0.045 0.000 2.354 210 D HA -0.037 4.602 4.640 -0.001 0.000 0.216 210 D C 0.214 176.540 176.300 0.043 0.000 0.970 210 D CA 0.676 54.707 54.000 0.052 0.000 0.905 210 D CB -0.190 40.649 40.800 0.065 0.000 0.903 210 D HN 0.396 nan 8.370 nan 0.000 0.508 211 L N 1.485 122.724 121.223 0.026 0.000 2.255 211 L HA 0.117 4.457 4.340 -0.001 0.000 0.289 211 L C 0.835 177.717 176.870 0.021 0.000 1.046 211 L CA -0.167 54.692 54.840 0.031 0.000 0.816 211 L CB 1.042 43.123 42.059 0.038 0.000 1.197 211 L HN -0.388 nan 8.230 nan 0.000 0.427 212 K N 5.442 125.857 120.400 0.025 0.000 2.444 212 K HA 0.311 4.630 4.320 -0.001 0.000 0.193 212 K C -0.120 176.494 176.600 0.024 0.000 1.024 212 K CA 0.450 56.751 56.287 0.023 0.000 1.077 212 K CB 0.024 32.536 32.500 0.021 0.000 0.833 212 K HN 0.508 nan 8.250 nan 0.000 0.517 213 I N 2.588 123.175 120.570 0.028 0.000 2.410 213 I HA 0.201 4.370 4.170 -0.001 0.000 0.286 213 I C -2.388 173.760 176.117 0.051 0.000 1.009 213 I CA -2.451 58.869 61.300 0.033 0.000 1.111 213 I CB 2.053 40.067 38.000 0.023 0.000 1.262 213 I HN -0.235 nan 8.210 nan 0.000 0.443 214 P HA 0.034 nan 4.420 nan 0.000 0.269 214 P C -0.594 176.773 177.300 0.113 0.000 1.205 214 P CA 0.085 63.239 63.100 0.090 0.000 0.780 214 P CB 0.512 32.263 31.700 0.086 0.000 0.858 215 L N 1.387 122.703 121.223 0.155 0.000 2.416 215 L HA 0.481 4.820 4.340 -0.001 0.000 0.262 215 L C 0.840 177.795 176.870 0.142 0.000 1.093 215 L CA -0.453 54.489 54.840 0.170 0.000 0.801 215 L CB 0.585 42.761 42.059 0.195 0.000 1.191 215 L HN 0.440 nan 8.230 nan 0.000 0.459 216 K N 0.396 120.906 120.400 0.182 0.000 2.477 216 K HA 0.387 4.707 4.320 -0.001 0.000 0.255 216 K C -1.464 175.199 176.600 0.105 0.000 0.952 216 K CA -0.837 55.540 56.287 0.151 0.000 0.826 216 K CB 1.823 34.438 32.500 0.191 0.000 1.331 216 K HN 0.668 nan 8.250 nan 0.000 0.437 217 N N 1.305 119.996 118.700 -0.016 0.000 2.437 217 N HA 0.103 4.842 4.740 -0.001 0.000 0.259 217 N C -0.753 174.657 175.510 -0.167 0.000 0.983 217 N CA -1.040 51.903 53.050 -0.178 0.000 0.937 217 N CB 1.741 40.149 38.487 -0.131 0.000 1.122 217 N HN 0.561 nan 8.380 nan 0.000 0.499 218 K N 2.189 122.332 120.400 -0.428 0.000 2.272 218 K HA -0.116 4.203 4.320 -0.001 0.000 0.259 218 K C -0.511 176.011 176.600 -0.130 0.000 1.280 218 K CA 0.414 56.518 56.287 -0.305 0.000 1.275 218 K CB -0.109 31.942 32.500 -0.749 0.000 0.800 218 K HN 0.622 nan 8.250 nan 0.000 0.484 219 S N 1.677 117.367 115.700 -0.016 0.000 2.846 219 S HA 0.074 4.543 4.470 -0.001 0.000 0.249 219 S C 0.118 174.734 174.600 0.027 0.000 1.028 219 S CA -0.026 58.172 58.200 -0.004 0.000 1.043 219 S CB 0.737 63.940 63.200 0.005 0.000 0.990 219 S HN 0.743 nan 8.310 nan 0.000 0.564 220 S N -0.012 115.722 115.700 0.056 0.000 6.368 220 S HA 0.096 4.565 4.470 -0.001 0.000 0.099 220 S C 0.302 174.978 174.600 0.127 0.000 1.212 220 S CA 0.806 59.050 58.200 0.073 0.000 1.376 220 S CB -0.040 63.200 63.200 0.068 0.000 1.894 220 S HN 0.205 nan 8.310 nan 0.000 0.547 221 T N 0.427 115.095 114.554 0.189 0.000 5.063 221 T HA 0.318 4.668 4.350 -0.001 0.000 0.304 221 T C -0.409 174.425 174.700 0.223 0.000 1.004 221 T CA 0.347 62.621 62.100 0.289 0.000 0.503 221 T CB -0.527 68.436 68.868 0.159 0.000 0.746 221 T HN 0.966 nan 8.240 nan 0.000 0.503 222 A N 1.265 124.180 122.820 0.159 0.000 2.325 222 A HA 0.747 5.067 4.320 -0.001 0.000 0.333 222 A C 0.388 178.051 177.584 0.132 0.000 1.155 222 A CA -0.203 51.905 52.037 0.119 0.000 0.814 222 A CB 0.907 19.950 19.000 0.071 0.000 1.206 222 A HN 0.167 nan 8.150 nan 0.000 0.482 223 T N 1.157 115.783 114.554 0.120 0.000 2.822 223 T HA 0.205 4.554 4.350 -0.001 0.000 0.288 223 T C 0.553 175.297 174.700 0.074 0.000 0.991 223 T CA 0.948 63.112 62.100 0.106 0.000 1.176 223 T CB -0.424 68.497 68.868 0.088 0.000 0.951 223 T HN 0.913 nan 8.240 nan 0.000 0.526 224 S N 3.196 118.933 115.700 0.063 0.000 2.616 224 S HA 0.470 4.939 4.470 -0.001 0.000 0.277 224 S C 0.028 174.655 174.600 0.046 0.000 1.234 224 S CA -0.833 57.395 58.200 0.045 0.000 1.028 224 S CB 1.329 64.547 63.200 0.031 0.000 0.988 224 S HN 0.873 nan 8.310 nan 0.000 0.522 225 E N 0.909 121.134 120.200 0.041 0.000 3.837 225 E HA 0.515 4.864 4.350 -0.001 0.000 0.280 225 E C -0.787 175.838 176.600 0.042 0.000 1.282 225 E CA 0.306 56.732 56.400 0.042 0.000 1.431 225 E CB 0.330 30.052 29.700 0.037 0.000 1.509 225 E HN 0.727 nan 8.360 nan 0.000 0.728 226 T N -0.446 114.133 114.554 0.041 0.000 1.884 226 T HA -0.074 4.275 4.350 -0.001 0.000 0.603 226 T C -0.375 174.356 174.700 0.051 0.000 0.914 226 T CA 0.456 62.580 62.100 0.040 0.000 3.205 226 T CB -1.240 67.648 68.868 0.034 0.000 1.886 226 T HN 0.276 nan 8.240 nan 0.000 0.439 227 V N 2.023 121.969 119.914 0.054 0.000 2.159 227 V HA 0.273 4.392 4.120 -0.001 0.000 0.296 227 V C 1.889 178.020 176.094 0.062 0.000 1.762 227 V CA 0.753 63.093 62.300 0.066 0.000 1.708 227 V CB -0.435 31.428 31.823 0.067 0.000 1.484 227 V HN 1.080 nan 8.190 nan 0.000 0.512 228 A N 1.494 124.349 122.820 0.058 0.000 2.248 228 A HA 0.272 4.591 4.320 -0.001 0.000 0.210 228 A C 0.949 178.565 177.584 0.053 0.000 1.174 228 A CA 0.938 53.003 52.037 0.047 0.000 0.750 228 A CB -0.264 18.758 19.000 0.037 0.000 0.780 228 A HN 1.286 nan 8.150 nan 0.000 0.478 229 S N -2.501 113.245 115.700 0.076 0.000 2.738 229 S HA -0.106 4.363 4.470 -0.001 0.000 0.857 229 S C 0.300 174.975 174.600 0.124 0.000 0.820 229 S CA 0.239 58.492 58.200 0.089 0.000 1.544 229 S CB -1.235 62.000 63.200 0.059 0.000 1.111 229 S HN 0.718 nan 8.310 nan 0.000 0.235 230 S N 4.739 120.543 115.700 0.174 0.000 2.540 230 S HA 0.140 4.610 4.470 -0.001 0.000 0.218 230 S C 1.487 176.229 174.600 0.236 0.000 0.977 230 S CA -0.096 58.298 58.200 0.323 0.000 0.918 230 S CB 0.135 63.484 63.200 0.248 0.000 0.806 230 S HN 0.719 nan 8.310 nan 0.000 0.496 231 K N 1.833 122.279 120.400 0.077 0.000 2.520 231 K HA -0.011 4.309 4.320 -0.001 0.000 0.197 231 K C 1.872 178.390 176.600 -0.136 0.000 1.043 231 K CA 0.912 57.167 56.287 -0.054 0.000 0.944 231 K CB -0.248 32.249 32.500 -0.005 0.000 0.770 231 K HN 0.374 nan 8.250 nan 0.000 0.480 232 A N 0.556 123.270 122.820 -0.178 0.000 2.119 232 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 232 A C 1.300 178.615 177.584 -0.449 0.000 1.153 232 A CA 0.796 52.610 52.037 -0.371 0.000 0.692 232 A CB -0.319 18.347 19.000 -0.557 0.000 0.799 232 A HN 0.239 nan 8.150 nan 0.000 0.458 233 F N -1.081 118.806 119.950 -0.104 0.000 2.695 233 F HA 0.327 4.854 4.527 -0.001 0.000 0.303 233 F C 0.656 176.423 175.800 -0.055 0.000 1.091 233 F CA -0.282 57.676 58.000 -0.070 0.000 1.300 233 F CB 0.035 38.984 39.000 -0.084 0.000 1.071 233 F HN -0.011 nan 8.300 nan 0.000 0.578 234 M N 3.428 122.984 119.600 -0.074 0.000 2.216 234 M HA 0.242 4.722 4.480 -0.001 0.000 0.356 234 M C -2.433 173.767 176.300 -0.167 0.000 1.205 234 M CA -2.551 52.557 55.300 -0.320 0.000 1.122 234 M CB 0.203 32.223 32.600 -0.967 0.000 1.571 234 M HN -0.209 nan 8.290 nan 0.000 0.464 235 P HA -0.010 nan 4.420 nan 0.000 0.266 235 P C -0.105 177.247 177.300 0.085 0.000 1.215 235 P CA 0.031 63.065 63.100 -0.111 0.000 0.763 235 P CB 0.314 31.762 31.700 -0.420 0.000 0.806 236 S N 3.137 118.903 115.700 0.110 0.000 2.752 236 S HA -0.004 4.465 4.470 -0.001 0.000 0.329 236 S C 1.620 176.183 174.600 -0.062 0.000 1.204 236 S CA 0.122 58.307 58.200 -0.023 0.000 1.252 236 S CB -0.905 62.211 63.200 -0.140 0.000 1.053 236 S HN 0.590 nan 8.310 nan 0.000 0.533 237 T N 2.223 116.846 114.554 0.115 0.000 3.219 237 T HA -0.032 4.318 4.350 -0.001 0.000 0.264 237 T C 1.239 175.951 174.700 0.020 0.000 1.178 237 T CA 1.166 63.334 62.100 0.113 0.000 1.057 237 T CB -0.342 68.702 68.868 0.292 0.000 0.919 237 T HN 0.564 nan 8.240 nan 0.000 0.545 238 T N 0.179 114.695 114.554 -0.064 0.000 3.015 238 T HA 0.518 4.867 4.350 -0.001 0.000 0.250 238 T C 2.150 176.745 174.700 -0.175 0.000 1.057 238 T CA 0.382 62.435 62.100 -0.078 0.000 1.066 238 T CB 0.026 68.858 68.868 -0.060 0.000 0.959 238 T HN 0.562 nan 8.240 nan 0.000 0.488 239 A N 0.533 123.129 122.820 -0.374 0.000 1.942 239 A HA 0.304 4.623 4.320 -0.001 0.000 0.209 239 A C 0.281 177.518 177.584 -0.579 0.000 1.214 239 A CA 0.169 51.833 52.037 -0.621 0.000 0.686 239 A CB -0.119 18.187 19.000 -1.156 0.000 0.871 239 A HN 0.561 nan 8.150 nan 0.000 0.460 240 Y N 0.727 120.974 120.300 -0.087 0.000 2.960 240 Y HA 0.385 4.935 4.550 -0.001 0.000 0.343 240 Y C -2.678 173.100 175.900 -0.202 0.000 1.106 240 Y CA -2.895 55.105 58.100 -0.167 0.000 1.221 240 Y CB 0.029 38.343 38.460 -0.243 0.000 1.232 240 Y HN 0.156 nan 8.280 nan 0.000 0.577 241 P HA -0.053 nan 4.420 nan 0.000 0.268 241 P C -0.362 176.894 177.300 -0.072 0.000 1.208 241 P CA 0.304 63.396 63.100 -0.014 0.000 0.777 241 P CB 0.719 32.432 31.700 0.021 0.000 0.875 242 F N 0.443 120.404 119.950 0.019 0.000 2.380 242 F HA 0.196 4.722 4.527 -0.001 0.000 0.319 242 F C 1.573 177.377 175.800 0.006 0.000 1.113 242 F CA -0.383 57.624 58.000 0.011 0.000 1.056 242 F CB 0.220 39.221 39.000 0.002 0.000 1.289 242 F HN 0.314 nan 8.300 nan 0.000 0.515 243 N N 2.078 120.936 118.700 0.263 0.000 3.027 243 N HA -0.196 4.543 4.740 -0.001 0.000 0.306 243 N C -1.194 174.375 175.510 0.098 0.000 1.127 243 N CA 0.626 53.760 53.050 0.140 0.000 0.848 243 N CB -0.364 38.195 38.487 0.120 0.000 0.982 243 N HN 0.615 nan 8.380 nan 0.000 0.620 244 T N 1.902 116.501 114.554 0.075 0.000 2.909 244 T HA 0.416 4.765 4.350 -0.001 0.000 0.299 244 T C -0.031 174.695 174.700 0.044 0.000 1.073 244 T CA -0.557 61.576 62.100 0.056 0.000 0.999 244 T CB 1.957 70.858 68.868 0.054 0.000 1.098 244 T HN 0.242 nan 8.240 nan 0.000 0.477 245 T N 0.944 115.519 114.554 0.036 0.000 2.876 245 T HA 0.515 4.865 4.350 -0.001 0.000 0.277 245 T C 0.771 175.488 174.700 0.028 0.000 0.997 245 T CA 0.140 62.259 62.100 0.031 0.000 0.966 245 T CB 0.758 69.642 68.868 0.026 0.000 1.312 245 T HN 1.069 nan 8.240 nan 0.000 0.598 246 T N -0.607 113.962 114.554 0.025 0.000 4.107 246 T HA -0.233 4.116 4.350 -0.001 0.000 0.332 246 T C 0.642 175.357 174.700 0.024 0.000 0.795 246 T CA 1.372 63.486 62.100 0.022 0.000 1.900 246 T CB -1.057 67.823 68.868 0.018 0.000 1.940 246 T HN 0.632 nan 8.240 nan 0.000 0.832 247 R N -0.348 120.170 120.500 0.030 0.000 2.425 247 R HA 0.229 4.568 4.340 -0.001 0.000 0.299 247 R C -0.021 176.304 176.300 0.041 0.000 0.830 247 R CA 0.167 56.286 56.100 0.032 0.000 1.052 247 R CB -0.288 30.030 30.300 0.029 0.000 1.747 247 R HN 0.649 nan 8.270 nan 0.000 0.472 248 D N 1.846 122.272 120.400 0.044 0.000 4.428 248 D HA -0.183 4.456 4.640 -0.001 0.000 0.170 248 D C 0.548 176.895 176.300 0.078 0.000 1.041 248 D CA 1.426 55.460 54.000 0.057 0.000 0.673 248 D CB 0.669 41.501 40.800 0.052 0.000 1.183 248 D HN 0.202 nan 8.370 nan 0.000 0.623 249 S N 3.796 119.552 115.700 0.093 0.000 4.156 249 S HA -0.499 3.970 4.470 -0.001 0.000 0.538 249 S C 1.376 176.049 174.600 0.123 0.000 1.201 249 S CA 2.772 61.056 58.200 0.139 0.000 3.605 249 S CB -1.343 62.037 63.200 0.300 0.000 2.074 249 S HN 1.123 nan 8.310 nan 0.000 0.457 250 E N 1.397 121.706 120.200 0.181 0.000 3.343 250 E HA -0.372 3.977 4.350 -0.001 0.000 0.281 250 E C -0.093 176.584 176.600 0.128 0.000 0.914 250 E CA 1.885 58.373 56.400 0.146 0.000 0.884 250 E CB -2.544 27.214 29.700 0.097 0.000 1.445 250 E HN 0.976 nan 8.360 nan 0.000 0.468 251 N N -0.140 118.602 118.700 0.070 0.000 3.040 251 N HA 0.363 5.102 4.740 -0.001 0.000 0.305 251 N C -1.080 174.247 175.510 -0.305 0.000 1.611 251 N CA -0.635 52.407 53.050 -0.013 0.000 1.049 251 N CB 0.319 38.845 38.487 0.065 0.000 1.342 251 N HN 0.103 nan 8.380 nan 0.000 0.497 252 Y N 0.475 120.652 120.300 -0.205 0.000 2.562 252 Y HA 0.562 5.112 4.550 -0.001 0.000 0.343 252 Y C -0.230 175.408 175.900 -0.435 0.000 1.025 252 Y CA -1.016 56.855 58.100 -0.382 0.000 1.082 252 Y CB 2.140 40.339 38.460 -0.436 0.000 1.264 252 Y HN 0.147 nan 8.280 nan 0.000 0.478 253 I N 3.573 123.943 120.570 -0.334 0.000 2.439 253 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 253 I C -1.166 174.767 176.117 -0.307 0.000 1.021 253 I CA -0.659 60.513 61.300 -0.214 0.000 1.091 253 I CB 1.083 39.013 38.000 -0.116 0.000 1.242 253 I HN 0.513 nan 8.210 nan 0.000 0.439 254 H N 4.343 123.463 119.070 0.083 0.000 2.529 254 H HA 0.786 5.341 4.556 -0.001 0.000 0.348 254 H C -0.042 175.336 175.328 0.084 0.000 1.079 254 H CA -0.671 55.383 56.048 0.010 0.000 1.198 254 H CB 2.364 32.108 29.762 -0.029 0.000 1.521 254 H HN 0.828 nan 8.280 nan 0.000 0.514 255 G N 1.351 110.214 108.800 0.106 0.000 2.600 255 G HA2 0.508 4.467 3.960 -0.001 0.000 0.293 255 G HA3 0.508 4.467 3.960 -0.001 0.000 0.293 255 G C -1.476 173.375 174.900 -0.080 0.000 1.408 255 G CA -0.711 44.492 45.100 0.173 0.000 0.782 255 G HN 0.450 nan 8.290 nan 0.000 0.482 256 I N 0.673 121.261 120.570 0.031 0.000 2.436 256 I HA 0.433 4.602 4.170 -0.001 0.000 0.289 256 I C 0.592 176.596 176.117 -0.189 0.000 1.010 256 I CA -0.787 60.416 61.300 -0.162 0.000 1.098 256 I CB 1.652 39.535 38.000 -0.195 0.000 1.266 256 I HN 0.844 nan 8.210 nan 0.000 0.434 257 C N 4.020 123.157 119.300 -0.272 0.000 2.857 257 C HA 0.774 5.233 4.460 -0.001 0.000 0.397 257 C C -0.814 173.931 174.990 -0.407 0.000 1.558 257 C CA -0.775 58.174 59.018 -0.114 0.000 1.694 257 C CB 1.257 29.079 27.740 0.137 0.000 2.120 257 C HN 0.651 nan 8.230 nan 0.000 0.475 258 Y N -1.646 118.744 120.300 0.151 0.000 2.581 258 Y HA 0.614 5.163 4.550 -0.001 0.000 0.345 258 Y C -0.768 175.255 175.900 0.204 0.000 1.036 258 Y CA -0.674 57.529 58.100 0.172 0.000 1.042 258 Y CB 1.438 39.964 38.460 0.110 0.000 1.289 258 Y HN 0.828 nan 8.280 nan 0.000 0.471 259 Y N 2.450 122.926 120.300 0.293 0.000 2.409 259 Y HA 0.608 5.157 4.550 -0.001 0.000 0.343 259 Y C -0.991 174.954 175.900 0.075 0.000 0.973 259 Y CA -1.706 56.507 58.100 0.188 0.000 1.064 259 Y CB 1.674 40.359 38.460 0.375 0.000 1.207 259 Y HN 0.701 nan 8.280 nan 0.000 0.452 260 M N 6.745 125.747 119.600 -0.996 0.000 2.088 260 M HA 0.296 4.775 4.480 -0.001 0.000 0.346 260 M C -0.318 175.311 176.300 -1.118 0.000 1.111 260 M CA -0.626 54.194 55.300 -0.801 0.000 1.017 260 M CB 0.684 33.005 32.600 -0.466 0.000 1.568 260 M HN 0.894 nan 8.290 nan 0.000 0.445 261 T N 1.991 116.109 114.554 -0.725 0.000 2.933 261 T HA 0.043 4.392 4.350 -0.001 0.000 0.306 261 T C 1.221 175.709 174.700 -0.352 0.000 1.045 261 T CA -0.068 61.735 62.100 -0.494 0.000 1.143 261 T CB 0.253 68.755 68.868 -0.611 0.000 1.003 261 T HN 0.861 nan 8.240 nan 0.000 0.540 262 S N 3.653 119.284 115.700 -0.115 0.000 2.444 262 S HA -0.261 4.209 4.470 -0.001 0.000 0.225 262 S C 1.669 176.270 174.600 0.002 0.000 1.042 262 S CA 1.582 59.790 58.200 0.013 0.000 1.132 262 S CB -1.218 62.098 63.200 0.194 0.000 1.099 262 S HN 0.953 nan 8.310 nan 0.000 0.417 263 Y N 2.928 123.211 120.300 -0.029 0.000 2.159 263 Y HA 0.235 4.785 4.550 -0.001 0.000 0.263 263 Y C 1.098 176.968 175.900 -0.050 0.000 1.082 263 Y CA -0.155 57.926 58.100 -0.030 0.000 1.072 263 Y CB -1.672 36.780 38.460 -0.014 0.000 1.003 263 Y HN 0.339 nan 8.280 nan 0.000 0.474 264 D N 0.258 120.257 120.400 -0.668 0.000 2.419 264 D HA -0.043 4.596 4.640 -0.001 0.000 0.236 264 D C 0.459 176.528 176.300 -0.384 0.000 1.165 264 D CA 0.076 53.801 54.000 -0.458 0.000 0.882 264 D CB 0.661 41.101 40.800 -0.600 0.000 1.201 264 D HN 0.321 nan 8.370 nan 0.000 0.443 265 R N 1.662 122.012 120.500 -0.250 0.000 2.568 265 R HA 0.223 4.562 4.340 -0.001 0.000 0.288 265 R C -0.049 176.108 176.300 -0.238 0.000 1.077 265 R CA -0.282 55.681 56.100 -0.228 0.000 1.102 265 R CB -0.421 29.790 30.300 -0.148 0.000 1.278 265 R HN 0.314 nan 8.270 nan 0.000 0.560 266 S N -0.517 115.008 115.700 -0.290 0.000 2.589 266 S HA 0.286 4.755 4.470 -0.001 0.000 0.265 266 S C -0.243 174.192 174.600 -0.273 0.000 1.342 266 S CA -0.323 57.734 58.200 -0.239 0.000 1.005 266 S CB 0.401 63.462 63.200 -0.232 0.000 0.909 266 S HN 0.320 nan 8.310 nan 0.000 0.555 267 L N 3.501 124.662 121.223 -0.102 0.000 2.319 267 L HA 0.492 4.831 4.340 -0.001 0.000 0.281 267 L C -0.856 176.233 176.870 0.365 0.000 1.005 267 L CA -0.286 54.569 54.840 0.025 0.000 0.828 267 L CB 1.061 43.126 42.059 0.009 0.000 1.227 267 L HN 0.611 nan 8.230 nan 0.000 0.415 268 F N 4.518 124.605 119.950 0.227 0.000 2.415 268 F HA 0.381 4.907 4.527 -0.001 0.000 0.348 268 F C -1.766 174.186 175.800 0.253 0.000 1.119 268 F CA -2.306 55.834 58.000 0.232 0.000 1.069 268 F CB 2.067 41.204 39.000 0.229 0.000 1.124 268 F HN 0.235 nan 8.300 nan 0.000 0.472 269 P HA 0.174 nan 4.420 nan 0.000 0.276 269 P C -1.359 175.947 177.300 0.009 0.000 1.230 269 P CA -0.125 63.005 63.100 0.050 0.000 0.776 269 P CB 1.331 33.050 31.700 0.031 0.000 0.888 270 L N 0.381 121.577 121.223 -0.046 0.000 2.441 270 L HA 0.512 4.851 4.340 -0.001 0.000 0.270 270 L C -0.316 176.532 176.870 -0.036 0.000 0.973 270 L CA -0.953 53.899 54.840 0.020 0.000 0.842 270 L CB 1.644 43.808 42.059 0.176 0.000 1.239 270 L HN 0.128 nan 8.230 nan 0.000 0.406 271 N N 4.696 123.356 118.700 -0.066 0.000 2.429 271 N HA 0.203 4.942 4.740 -0.001 0.000 0.271 271 N C -0.761 174.659 175.510 -0.150 0.000 1.272 271 N CA 0.303 53.284 53.050 -0.116 0.000 0.921 271 N CB 1.901 40.320 38.487 -0.114 0.000 1.128 271 N HN 0.690 nan 8.380 nan 0.000 0.481 272 I N 1.756 122.150 120.570 -0.293 0.000 2.460 272 I HA 0.226 4.396 4.170 -0.001 0.000 0.298 272 I C -0.361 175.486 176.117 -0.450 0.000 0.989 272 I CA -0.411 60.571 61.300 -0.530 0.000 1.173 272 I CB 1.047 38.511 38.000 -0.894 0.000 1.338 272 I HN 0.441 nan 8.210 nan 0.000 0.456 273 S N 7.278 122.747 115.700 -0.384 0.000 2.546 273 S HA 0.601 5.070 4.470 -0.001 0.000 0.272 273 S C -0.886 173.526 174.600 -0.313 0.000 1.140 273 S CA -0.855 57.221 58.200 -0.207 0.000 0.920 273 S CB 1.437 64.717 63.200 0.134 0.000 1.083 273 S HN 0.473 nan 8.310 nan 0.000 0.476 274 I N 3.434 123.784 120.570 -0.367 0.000 2.359 274 I HA 0.286 4.455 4.170 -0.001 0.000 0.294 274 I C 1.132 176.925 176.117 -0.540 0.000 0.987 274 I CA -0.907 60.049 61.300 -0.573 0.000 1.225 274 I CB 1.468 39.044 38.000 -0.706 0.000 1.366 274 I HN 0.618 nan 8.210 nan 0.000 0.466 275 M N 5.351 124.591 119.600 -0.599 0.000 2.191 275 M HA 0.196 4.675 4.480 -0.001 0.000 0.262 275 M C 0.563 176.426 176.300 -0.729 0.000 1.083 275 M CA 0.996 55.857 55.300 -0.731 0.000 1.154 275 M CB -0.002 32.287 32.600 -0.519 0.000 1.344 275 M HN 0.542 nan 8.290 nan 0.000 0.431 276 L N 2.655 123.496 121.223 -0.636 0.000 2.785 276 L HA -0.248 4.091 4.340 -0.001 0.000 0.590 276 L C -0.406 176.169 176.870 -0.491 0.000 1.000 276 L CA -0.149 54.324 54.840 -0.612 0.000 1.306 276 L CB -1.423 40.128 42.059 -0.846 0.000 1.738 276 L HN 0.594 nan 8.230 nan 0.000 0.846 277 N N 0.508 118.961 118.700 -0.412 0.000 2.714 277 N HA -0.202 4.538 4.740 -0.001 0.000 0.252 277 N C 1.189 176.387 175.510 -0.520 0.000 1.014 277 N CA 1.291 53.958 53.050 -0.638 0.000 0.735 277 N CB -0.610 37.220 38.487 -1.096 0.000 0.924 277 N HN 0.788 nan 8.380 nan 0.000 0.540 278 S N 0.317 115.873 115.700 -0.240 0.000 2.427 278 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 278 S C 0.903 175.529 174.600 0.044 0.000 1.045 278 S CA 1.956 60.083 58.200 -0.121 0.000 1.154 278 S CB 0.288 63.470 63.200 -0.030 0.000 1.093 278 S HN 0.805 nan 8.310 nan 0.000 0.422 279 R N -0.571 120.097 120.500 0.280 0.000 2.709 279 R HA 0.328 4.667 4.340 -0.001 0.000 0.270 279 R C -1.334 175.219 176.300 0.421 0.000 1.038 279 R CA -0.814 55.564 56.100 0.464 0.000 0.872 279 R CB 0.463 30.893 30.300 0.216 0.000 1.259 279 R HN 0.383 nan 8.270 nan 0.000 0.473 280 M N 2.861 122.542 119.600 0.136 0.000 2.151 280 M HA 0.267 4.746 4.480 -0.001 0.000 0.349 280 M C 0.292 176.496 176.300 -0.159 0.000 1.284 280 M CA -0.506 54.716 55.300 -0.130 0.000 1.173 280 M CB 1.028 33.353 32.600 -0.458 0.000 1.469 280 M HN 0.726 nan 8.290 nan 0.000 0.439 281 I N 1.852 122.278 120.570 -0.239 0.000 2.546 281 I HA 0.014 4.183 4.170 -0.001 0.000 0.255 281 I C 0.207 176.190 176.117 -0.223 0.000 1.163 281 I CA 1.111 62.273 61.300 -0.230 0.000 1.457 281 I CB 0.264 38.085 38.000 -0.299 0.000 1.092 281 I HN 0.704 nan 8.210 nan 0.000 0.434 282 S N -1.134 114.407 115.700 -0.266 0.000 2.532 282 S HA 0.220 4.690 4.470 -0.001 0.000 0.301 282 S C 0.937 175.438 174.600 -0.165 0.000 1.083 282 S CA -0.044 58.042 58.200 -0.190 0.000 1.025 282 S CB 1.651 64.742 63.200 -0.183 0.000 1.056 282 S HN 0.226 nan 8.310 nan 0.000 0.494 283 S N 1.825 117.450 115.700 -0.125 0.000 2.420 283 S HA -0.177 4.292 4.470 -0.001 0.000 0.237 283 S C 1.031 175.562 174.600 -0.115 0.000 1.023 283 S CA 1.833 59.964 58.200 -0.114 0.000 0.991 283 S CB -0.669 62.482 63.200 -0.082 0.000 0.792 283 S HN 0.825 nan 8.310 nan 0.000 0.488 284 N N -0.034 118.606 118.700 -0.101 0.000 2.321 284 N HA 0.197 4.937 4.740 -0.001 0.000 0.242 284 N C -0.820 174.650 175.510 -0.067 0.000 1.141 284 N CA -0.423 52.583 53.050 -0.073 0.000 0.864 284 N CB 0.740 39.204 38.487 -0.038 0.000 1.100 284 N HN 0.111 nan 8.380 nan 0.000 0.510 285 V N 1.422 121.264 119.914 -0.120 0.000 2.294 285 V HA 0.386 4.506 4.120 -0.001 0.000 0.272 285 V C 0.807 176.811 176.094 -0.150 0.000 1.027 285 V CA -0.385 61.871 62.300 -0.075 0.000 0.823 285 V CB 0.696 32.439 31.823 -0.133 0.000 1.030 285 V HN 0.461 nan 8.190 nan 0.000 0.457 286 A N 4.635 127.391 122.820 -0.107 0.000 1.956 286 A HA 0.314 4.633 4.320 -0.001 0.000 0.212 286 A C 0.491 177.856 177.584 -0.364 0.000 1.188 286 A CA 0.878 52.684 52.037 -0.385 0.000 0.675 286 A CB 0.209 18.901 19.000 -0.512 0.000 0.845 286 A HN 0.624 nan 8.150 nan 0.000 0.455 287 Y N -2.160 118.410 120.300 0.450 0.000 2.576 287 Y HA 0.662 5.211 4.550 -0.001 0.000 0.346 287 Y C -0.060 176.152 175.900 0.519 0.000 1.018 287 Y CA -0.685 57.703 58.100 0.480 0.000 1.050 287 Y CB 2.026 40.665 38.460 0.298 0.000 1.280 287 Y HN 0.190 nan 8.280 nan 0.000 0.474 288 A N 2.257 125.357 122.820 0.466 0.000 2.437 288 A HA 0.777 5.097 4.320 -0.001 0.000 0.293 288 A C -1.696 175.869 177.584 -0.032 0.000 1.038 288 A CA -0.450 51.721 52.037 0.224 0.000 0.708 288 A CB 0.821 19.955 19.000 0.224 0.000 1.251 288 A HN 0.705 nan 8.150 nan 0.000 0.409 289 I N 2.178 122.709 120.570 -0.065 0.000 2.410 289 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 289 I C -0.225 175.615 176.117 -0.460 0.000 1.009 289 I CA -0.235 60.899 61.300 -0.276 0.000 1.111 289 I CB 1.955 39.917 38.000 -0.063 0.000 1.262 289 I HN 0.831 nan 8.210 nan 0.000 0.443 290 Q N 7.096 126.514 119.800 -0.637 0.000 2.330 290 Q HA 0.520 4.859 4.340 -0.001 0.000 0.269 290 Q C -1.914 173.642 176.000 -0.739 0.000 1.022 290 Q CA -0.550 54.920 55.803 -0.554 0.000 0.796 290 Q CB 1.660 30.182 28.738 -0.361 0.000 1.271 290 Q HN 0.472 nan 8.270 nan 0.000 0.450 291 F N 2.145 121.921 119.950 -0.290 0.000 2.411 291 F HA 0.408 4.934 4.527 -0.001 0.000 0.352 291 F C 0.116 175.595 175.800 -0.536 0.000 1.123 291 F CA -0.598 57.085 58.000 -0.527 0.000 1.044 291 F CB 1.700 40.345 39.000 -0.592 0.000 1.135 291 F HN 0.557 nan 8.300 nan 0.000 0.461 292 E N 4.013 123.925 120.200 -0.479 0.000 2.224 292 E HA 0.278 4.627 4.350 -0.001 0.000 0.265 292 E C -1.712 174.661 176.600 -0.377 0.000 0.878 292 E CA -0.642 55.599 56.400 -0.264 0.000 0.759 292 E CB 1.362 30.994 29.700 -0.112 0.000 1.164 292 E HN 0.541 nan 8.360 nan 0.000 0.414 293 W N 3.044 124.351 121.300 0.010 0.000 2.632 293 W HA 0.366 5.025 4.660 -0.001 0.000 0.328 293 W C -0.265 176.257 176.519 0.005 0.000 1.044 293 W CA -0.807 56.534 57.345 -0.006 0.000 1.225 293 W CB 1.783 31.257 29.460 0.024 0.000 1.396 293 W HN 0.526 nan 8.180 nan 0.000 0.499 294 N N 2.933 121.734 118.700 0.169 0.000 2.480 294 N HA 0.367 5.107 4.740 -0.001 0.000 0.289 294 N C -1.964 173.547 175.510 0.002 0.000 1.073 294 N CA -0.438 52.650 53.050 0.063 0.000 0.885 294 N CB 1.265 39.749 38.487 -0.005 0.000 1.421 294 N HN 0.277 nan 8.380 nan 0.000 0.503 295 L N 3.273 124.457 121.223 -0.066 0.000 2.343 295 L HA 0.671 5.010 4.340 -0.001 0.000 0.275 295 L C -0.194 176.571 176.870 -0.175 0.000 1.056 295 L CA 0.044 54.771 54.840 -0.190 0.000 0.804 295 L CB 1.141 42.906 42.059 -0.490 0.000 1.203 295 L HN 0.792 nan 8.230 nan 0.000 0.440 296 N N 2.392 120.981 118.700 -0.184 0.000 2.381 296 N HA 0.216 4.955 4.740 -0.001 0.000 0.248 296 N C -0.497 174.905 175.510 -0.180 0.000 1.430 296 N CA 0.493 53.448 53.050 -0.158 0.000 0.993 296 N CB 0.538 38.954 38.487 -0.118 0.000 1.352 296 N HN 0.794 nan 8.380 nan 0.000 0.520 297 A N 0.523 123.191 122.820 -0.254 0.000 2.645 297 A HA 0.564 4.883 4.320 -0.001 0.000 0.245 297 A C 0.572 178.003 177.584 -0.255 0.000 1.758 297 A CA 0.288 52.130 52.037 -0.326 0.000 0.850 297 A CB -0.128 18.492 19.000 -0.632 0.000 1.656 297 A HN 0.390 nan 8.150 nan 0.000 0.641 298 S N -0.659 114.871 115.700 -0.282 0.000 2.130 298 S HA 0.550 5.019 4.470 -0.001 0.000 0.165 298 S C -0.919 173.629 174.600 -0.087 0.000 1.677 298 S CA -0.267 57.842 58.200 -0.152 0.000 1.227 298 S CB 0.317 63.451 63.200 -0.110 0.000 1.115 298 S HN 0.566 nan 8.310 nan 0.000 0.452 299 E N -0.159 120.015 120.200 -0.042 0.000 2.437 299 E HA -0.110 4.239 4.350 -0.001 0.000 0.271 299 E C -0.144 176.590 176.600 0.223 0.000 1.142 299 E CA 0.271 56.713 56.400 0.071 0.000 0.829 299 E CB -1.582 28.175 29.700 0.094 0.000 1.208 299 E HN 0.752 nan 8.360 nan 0.000 0.434 300 S N 0.771 116.604 115.700 0.221 0.000 2.580 300 S HA 0.209 4.678 4.470 -0.001 0.000 0.261 300 S C -2.153 172.649 174.600 0.337 0.000 1.366 300 S CA -0.568 57.899 58.200 0.446 0.000 0.996 300 S CB 0.470 63.764 63.200 0.156 0.000 0.902 300 S HN -0.030 nan 8.310 nan 0.000 0.566 301 P HA 0.089 nan 4.420 nan 0.000 0.256 301 P C -0.929 176.532 177.300 0.268 0.000 1.189 301 P CA 0.314 63.598 63.100 0.306 0.000 0.808 301 P CB 0.073 31.941 31.700 0.281 0.000 0.793 302 E N 3.652 123.995 120.200 0.239 0.000 2.070 302 E HA 0.378 4.727 4.350 -0.001 0.000 0.282 302 E C 0.347 177.008 176.600 0.102 0.000 1.104 302 E CA 0.131 56.615 56.400 0.140 0.000 0.876 302 E CB 0.063 29.823 29.700 0.100 0.000 1.055 302 E HN 0.250 nan 8.360 nan 0.000 0.401 303 S N 3.966 119.721 115.700 0.092 0.000 7.218 303 S HA 0.076 4.545 4.470 -0.001 0.000 0.058 303 S C 0.012 174.648 174.600 0.060 0.000 1.508 303 S CA 0.418 58.655 58.200 0.060 0.000 0.976 303 S CB -0.684 62.558 63.200 0.071 0.000 1.104 303 S HN 0.592 nan 8.310 nan 0.000 0.545 304 N N -0.408 118.338 118.700 0.076 0.000 2.468 304 N HA -0.045 4.695 4.740 -0.001 0.000 0.321 304 N C 0.732 176.278 175.510 0.059 0.000 1.384 304 N CA 0.816 53.900 53.050 0.057 0.000 2.652 304 N CB -0.769 37.738 38.487 0.033 0.000 1.927 304 N HN 0.372 nan 8.380 nan 0.000 1.148 305 I N 2.826 123.438 120.570 0.069 0.000 2.730 305 I HA -0.100 4.069 4.170 -0.001 0.000 0.266 305 I C 1.476 177.640 176.117 0.079 0.000 1.228 305 I CA 1.195 62.533 61.300 0.064 0.000 1.445 305 I CB -1.595 36.451 38.000 0.077 0.000 1.102 305 I HN 0.276 nan 8.210 nan 0.000 0.464 306 A N 0.699 123.588 122.820 0.114 0.000 3.110 306 A HA -0.030 4.289 4.320 -0.001 0.000 0.265 306 A C 1.776 179.389 177.584 0.048 0.000 1.962 306 A CA 0.575 52.706 52.037 0.158 0.000 1.493 306 A CB -1.037 18.066 19.000 0.172 0.000 0.941 306 A HN 0.348 nan 8.150 nan 0.000 0.610 307 T N 0.543 115.117 114.554 0.034 0.000 3.026 307 T HA -0.085 4.264 4.350 -0.001 0.000 0.271 307 T C 0.712 175.361 174.700 -0.084 0.000 1.149 307 T CA 1.161 63.246 62.100 -0.024 0.000 1.088 307 T CB -1.281 67.574 68.868 -0.020 0.000 0.857 307 T HN 1.230 nan 8.240 nan 0.000 0.551 308 L N 1.042 122.214 121.223 -0.086 0.000 2.975 308 L HA -0.162 4.177 4.340 -0.001 0.000 0.550 308 L C -1.182 175.580 176.870 -0.180 0.000 1.001 308 L CA 0.396 55.045 54.840 -0.317 0.000 1.291 308 L CB -0.593 41.128 42.059 -0.564 0.000 1.434 308 L HN 0.166 nan 8.230 nan 0.000 0.696 309 T N 3.602 118.150 114.554 -0.011 0.000 3.089 309 T HA 0.343 4.692 4.350 -0.001 0.000 0.340 309 T C -0.008 174.662 174.700 -0.051 0.000 1.008 309 T CA 0.137 62.193 62.100 -0.074 0.000 1.096 309 T CB 0.914 69.752 68.868 -0.049 0.000 1.024 309 T HN 0.826 nan 8.240 nan 0.000 0.477 310 T N 1.145 115.564 114.554 -0.225 0.000 2.901 310 T HA 0.419 4.769 4.350 -0.001 0.000 0.301 310 T C 0.846 175.496 174.700 -0.083 0.000 1.012 310 T CA -0.699 61.281 62.100 -0.201 0.000 1.135 310 T CB 0.639 69.136 68.868 -0.617 0.000 0.936 310 T HN 0.528 nan 8.240 nan 0.000 0.539 311 S N 3.149 118.867 115.700 0.029 0.000 2.592 311 S HA 0.362 4.832 4.470 -0.001 0.000 0.271 311 S C -2.617 171.970 174.600 -0.023 0.000 1.326 311 S CA -1.306 56.911 58.200 0.028 0.000 1.024 311 S CB -0.257 63.004 63.200 0.101 0.000 0.921 311 S HN 0.632 nan 8.310 nan 0.000 0.527 312 P HA 0.063 nan 4.420 nan 0.000 0.257 312 P C -1.102 175.898 177.300 -0.501 0.000 1.162 312 P CA 0.356 63.202 63.100 -0.424 0.000 0.762 312 P CB -0.139 31.292 31.700 -0.448 0.000 0.753 313 F N 5.539 125.209 119.950 -0.467 0.000 2.402 313 F HA 0.465 4.991 4.527 -0.001 0.000 0.355 313 F C -0.715 175.017 175.800 -0.113 0.000 1.123 313 F CA -1.276 56.536 58.000 -0.314 0.000 1.021 313 F CB 0.286 39.304 39.000 0.031 0.000 1.160 313 F HN 0.139 nan 8.300 nan 0.000 0.451 314 F N 7.805 127.467 119.950 -0.481 0.000 2.427 314 F HA 0.467 4.994 4.527 -0.001 0.000 0.352 314 F C -0.158 175.362 175.800 -0.467 0.000 1.100 314 F CA -0.654 57.130 58.000 -0.360 0.000 1.191 314 F CB 0.574 39.437 39.000 -0.227 0.000 1.128 314 F HN 0.459 nan 8.300 nan 0.000 0.533 315 F N 0.230 120.127 119.950 -0.088 0.000 2.789 315 F HA 0.815 5.342 4.527 -0.001 0.000 0.319 315 F C -0.936 174.869 175.800 0.007 0.000 1.168 315 F CA -1.128 56.842 58.000 -0.051 0.000 0.934 315 F CB 1.683 40.735 39.000 0.087 0.000 1.375 315 F HN 0.378 nan 8.300 nan 0.000 0.480 316 S N 0.096 115.922 115.700 0.211 0.000 2.567 316 S HA 0.762 5.231 4.470 -0.001 0.000 0.270 316 S C -2.312 172.418 174.600 0.215 0.000 1.152 316 S CA -0.540 57.655 58.200 -0.008 0.000 0.835 316 S CB 1.457 64.627 63.200 -0.050 0.000 1.115 316 S HN 1.582 nan 8.310 nan 0.000 0.459 317 Y N 0.263 120.665 120.300 0.170 0.000 2.521 317 Y HA 0.694 5.243 4.550 -0.001 0.000 0.332 317 Y C -1.134 174.898 175.900 0.220 0.000 1.121 317 Y CA -1.486 56.726 58.100 0.187 0.000 1.037 317 Y CB -0.251 38.255 38.460 0.075 0.000 1.330 317 Y HN 0.472 nan 8.280 nan 0.000 0.452 318 I N 2.529 123.426 120.570 0.545 0.000 2.821 318 I HA 0.086 4.256 4.170 -0.001 0.000 0.294 318 I C 0.895 177.221 176.117 0.349 0.000 1.210 318 I CA 1.101 62.578 61.300 0.296 0.000 1.430 318 I CB 0.482 38.541 38.000 0.099 0.000 1.356 318 I HN 0.799 nan 8.210 nan 0.000 0.563 319 T N 5.515 120.181 114.554 0.187 0.000 2.882 319 T HA 0.236 4.585 4.350 -0.001 0.000 0.287 319 T C -0.023 174.696 174.700 0.032 0.000 0.992 319 T CA -0.772 61.417 62.100 0.148 0.000 1.076 319 T CB 0.474 69.366 68.868 0.039 0.000 0.961 319 T HN 0.605 nan 8.240 nan 0.000 0.490 320 E N 4.226 124.420 120.200 -0.009 0.000 2.558 320 E HA -0.023 4.326 4.350 -0.001 0.000 0.255 320 E C 0.805 177.378 176.600 -0.046 0.000 0.968 320 E CA 0.271 56.642 56.400 -0.048 0.000 0.939 320 E CB 0.116 29.717 29.700 -0.164 0.000 0.921 320 E HN 0.640 nan 8.360 nan 0.000 0.477 321 D N 2.989 123.377 120.400 -0.019 0.000 2.254 321 D HA -0.281 4.358 4.640 -0.001 0.000 0.538 321 D C 0.278 176.554 176.300 -0.039 0.000 0.934 321 D CA 2.247 56.235 54.000 -0.021 0.000 1.525 321 D CB -0.403 40.398 40.800 0.001 0.000 1.102 321 D HN 0.728 nan 8.370 nan 0.000 0.411 322 D N 0.000 120.383 120.400 -0.028 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 322 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683