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 2b7j_1_A DATA FIRST_RESID 111 DATA SEQUENCE GKPSLGGPFH LEDMYGNEFT EKNLLGKFSI IYFGFSNcPD IcPDELDKLG DATA SEQUENCE LWLNTLSSKY GITLQPLFIT CDPARDSPAV LKEYLSDFHP SILGLTGTFD DATA SEQUENCE EVKNACKKYR VYXXXXXXXX XXXXXXVDHS IFFYLMDPEG QFVDALGRNY DATA SEQUENCE DEKTGVDKIV EHVKSYVPAE QR 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 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 4.185 3.960 0.375 0.000 0.244 111 G C 0.000 174.946 174.900 0.076 0.000 0.946 111 G CA 0.000 45.134 45.100 0.057 0.000 0.502 112 K N 2.185 122.650 120.400 0.108 0.000 2.489 112 K HA 0.322 4.867 4.320 0.375 0.000 0.278 112 K C -1.715 174.967 176.600 0.135 0.000 1.000 112 K CA -0.767 55.629 56.287 0.182 0.000 1.012 112 K CB 0.687 33.355 32.500 0.280 0.000 0.903 112 K HN 0.257 nan 8.250 nan 0.000 0.485 113 P HA -0.048 nan 4.420 nan 0.000 0.271 113 P C -0.371 176.894 177.300 -0.059 0.000 1.233 113 P CA -0.424 62.662 63.100 -0.025 0.000 0.789 113 P CB 0.463 32.107 31.700 -0.094 0.000 0.951 114 S N 0.500 116.151 115.700 -0.082 0.000 3.544 114 S HA 0.179 4.874 4.470 0.375 0.000 0.227 114 S C 0.839 175.320 174.600 -0.199 0.000 1.387 114 S CA -0.644 57.502 58.200 -0.091 0.000 1.182 114 S CB -1.255 61.907 63.200 -0.064 0.000 1.243 114 S HN 0.276 nan 8.310 nan 0.000 0.467 115 L N 1.672 122.691 121.223 -0.341 0.000 2.473 115 L HA 0.520 5.085 4.340 0.375 0.000 0.268 115 L C 1.273 177.829 176.870 -0.522 0.000 1.215 115 L CA 0.684 55.189 54.840 -0.559 0.000 0.823 115 L CB -0.356 41.115 42.059 -0.981 0.000 1.099 115 L HN 0.758 nan 8.230 nan 0.000 0.483 116 G N 0.559 108.817 108.800 -0.902 0.000 2.757 116 G HA2 0.304 4.489 3.960 0.375 0.000 0.638 116 G HA3 0.304 4.489 3.960 0.375 0.000 0.638 116 G C -0.277 174.422 174.900 -0.336 0.000 1.344 116 G CA -0.399 44.199 45.100 -0.838 0.000 0.855 116 G HN 1.356 nan 8.290 nan 0.000 0.537 117 G N -1.217 107.542 108.800 -0.068 0.000 2.361 117 G HA2 0.652 4.838 3.960 0.375 0.000 0.305 117 G HA3 0.652 4.838 3.960 0.375 0.000 0.305 117 G C -3.191 171.803 174.900 0.156 0.000 1.367 117 G CA 0.305 45.419 45.100 0.024 0.000 0.951 117 G HN 1.238 nan 8.290 nan 0.000 0.615 118 P HA 0.529 nan 4.420 nan 0.000 0.268 118 P C -0.951 176.449 177.300 0.166 0.000 1.204 118 P CA 0.245 63.357 63.100 0.019 0.000 0.768 118 P CB 0.397 32.093 31.700 -0.006 0.000 0.842 119 F N -0.534 119.481 119.950 0.109 0.000 2.668 119 F HA 0.583 5.331 4.527 0.368 0.000 0.309 119 F C -1.489 174.410 175.800 0.164 0.000 1.117 119 F CA -1.338 56.748 58.000 0.144 0.000 0.951 119 F CB 1.451 40.556 39.000 0.175 0.000 1.323 119 F HN 0.360 nan 8.300 nan 0.000 0.451 120 H N 2.442 121.701 119.070 0.314 0.000 2.970 120 H HA 0.771 5.551 4.556 0.372 0.000 0.315 120 H C -1.513 173.972 175.328 0.262 0.000 0.992 120 H CA -0.397 55.773 56.048 0.204 0.000 1.363 120 H CB 0.923 30.744 29.762 0.098 0.000 1.532 120 H HN 0.748 nan 8.280 nan 0.000 0.514 121 L N 2.565 124.030 121.223 0.404 0.000 2.177 121 L HA 0.560 5.125 4.340 0.375 0.000 0.255 121 L C -0.659 176.362 176.870 0.253 0.000 1.065 121 L CA -1.131 53.895 54.840 0.311 0.000 0.982 121 L CB 1.941 44.145 42.059 0.241 0.000 1.559 121 L HN 0.630 nan 8.230 nan 0.000 0.492 122 E N -0.651 119.653 120.200 0.173 0.000 2.356 122 E HA 0.386 4.962 4.350 0.375 0.000 0.275 122 E C -2.023 174.621 176.600 0.074 0.000 0.904 122 E CA -0.936 55.554 56.400 0.151 0.000 0.757 122 E CB 2.176 31.955 29.700 0.132 0.000 1.232 122 E HN 0.524 nan 8.360 nan 0.000 0.442 123 D N 1.839 122.291 120.400 0.087 0.000 2.423 123 D HA 0.054 4.919 4.640 0.375 0.000 0.255 123 D C 1.435 177.713 176.300 -0.037 0.000 1.174 123 D CA -0.696 53.304 54.000 0.000 0.000 1.008 123 D CB 0.473 41.316 40.800 0.071 0.000 1.101 123 D HN 0.694 nan 8.370 nan 0.000 0.516 124 M N -1.519 117.973 119.600 -0.180 0.000 2.706 124 M HA -0.041 4.664 4.480 0.375 0.000 0.253 124 M C -0.125 175.960 176.300 -0.359 0.000 1.063 124 M CA 1.132 56.258 55.300 -0.290 0.000 1.067 124 M CB -0.715 31.652 32.600 -0.388 0.000 1.423 124 M HN 0.397 nan 8.290 nan 0.000 0.530 125 Y N -0.064 120.270 120.300 0.057 0.000 2.500 125 Y HA 0.470 5.049 4.550 0.049 0.000 0.246 125 Y C 1.667 177.603 175.900 0.060 0.000 1.146 125 Y CA 0.026 58.160 58.100 0.058 0.000 1.230 125 Y CB 0.834 39.329 38.460 0.058 0.000 1.214 125 Y HN 0.483 nan 8.280 nan 0.000 0.526 126 G N 0.243 109.144 108.800 0.169 0.000 2.225 126 G HA2 -0.285 3.900 3.960 0.375 0.000 0.254 126 G HA3 -0.285 3.900 3.960 0.375 0.000 0.254 126 G C 0.036 175.025 174.900 0.148 0.000 0.988 126 G CA -0.176 45.007 45.100 0.139 0.000 0.625 126 G HN 0.291 nan 8.290 nan 0.000 0.527 127 N N 1.350 120.159 118.700 0.180 0.000 2.479 127 N HA 0.263 5.228 4.740 0.375 0.000 0.257 127 N C 0.366 175.977 175.510 0.168 0.000 1.232 127 N CA 0.185 53.333 53.050 0.163 0.000 0.920 127 N CB 0.810 39.407 38.487 0.182 0.000 1.105 127 N HN 0.690 nan 8.380 nan 0.000 0.444 128 E N 1.105 121.380 120.200 0.125 0.000 2.392 128 E HA 0.096 4.671 4.350 0.375 0.000 0.264 128 E C -1.312 175.357 176.600 0.115 0.000 1.024 128 E CA 0.042 56.497 56.400 0.091 0.000 0.903 128 E CB 0.438 30.150 29.700 0.019 0.000 0.963 128 E HN 0.409 nan 8.360 nan 0.000 0.432 129 F N 3.773 123.685 119.950 -0.063 0.000 2.653 129 F HA 0.273 5.020 4.527 0.367 0.000 0.327 129 F C -0.633 175.109 175.800 -0.096 0.000 1.195 129 F CA -0.315 57.666 58.000 -0.032 0.000 0.993 129 F CB 1.522 40.563 39.000 0.070 0.000 1.259 129 F HN 0.525 nan 8.300 nan 0.000 0.478 130 T N 0.777 115.083 114.554 -0.413 0.000 2.773 130 T HA 0.254 4.829 4.350 0.375 0.000 0.278 130 T C 0.777 174.951 174.700 -0.877 0.000 1.011 130 T CA -0.325 61.424 62.100 -0.585 0.000 1.014 130 T CB 1.443 69.993 68.868 -0.529 0.000 1.293 130 T HN 0.593 nan 8.240 nan 0.000 0.554 131 E N 0.654 120.121 120.200 -1.221 0.000 2.401 131 E HA -0.170 4.405 4.350 0.375 0.000 0.199 131 E C 1.228 177.608 176.600 -0.367 0.000 1.023 131 E CA 1.123 57.061 56.400 -0.770 0.000 0.859 131 E CB -0.349 29.029 29.700 -0.535 0.000 0.780 131 E HN 0.770 nan 8.360 nan 0.000 0.523 132 K N 0.356 120.523 120.400 -0.388 0.000 2.296 132 K HA 0.012 4.557 4.320 0.375 0.000 0.200 132 K C 1.442 177.862 176.600 -0.299 0.000 1.048 132 K CA 1.017 57.142 56.287 -0.272 0.000 0.966 132 K CB -0.069 32.290 32.500 -0.234 0.000 0.754 132 K HN 0.104 nan 8.250 nan 0.000 0.466 133 N N 0.724 119.125 118.700 -0.498 0.000 2.550 133 N HA -0.039 4.926 4.740 0.375 0.000 0.186 133 N C 1.003 176.342 175.510 -0.285 0.000 1.110 133 N CA 0.573 53.264 53.050 -0.598 0.000 0.912 133 N CB 0.091 37.631 38.487 -1.579 0.000 0.968 133 N HN 0.103 nan 8.380 nan 0.000 0.448 134 L N -0.017 121.121 121.223 -0.142 0.000 2.558 134 L HA 0.163 4.728 4.340 0.375 0.000 0.225 134 L C 0.063 176.912 176.870 -0.035 0.000 1.128 134 L CA 0.012 54.869 54.840 0.029 0.000 0.868 134 L CB -0.111 42.026 42.059 0.130 0.000 1.006 134 L HN 0.123 nan 8.230 nan 0.000 0.454 135 L N 0.450 121.625 121.223 -0.080 0.000 2.367 135 L HA 0.273 4.838 4.340 0.375 0.000 0.275 135 L C 1.254 178.078 176.870 -0.076 0.000 1.129 135 L CA 0.497 55.288 54.840 -0.083 0.000 0.839 135 L CB 0.615 42.625 42.059 -0.082 0.000 1.133 135 L HN 0.296 nan 8.230 nan 0.000 0.453 136 G N 1.779 110.523 108.800 -0.093 0.000 2.194 136 G HA2 -0.193 3.992 3.960 0.375 0.000 0.236 136 G HA3 -0.193 3.992 3.960 0.375 0.000 0.236 136 G C 0.011 174.859 174.900 -0.087 0.000 0.987 136 G CA 0.182 45.239 45.100 -0.071 0.000 0.635 136 G HN 0.635 nan 8.290 nan 0.000 0.520 137 K N -0.771 119.549 120.400 -0.134 0.000 2.533 137 K HA 0.698 5.243 4.320 0.375 0.000 0.284 137 K C -1.467 175.007 176.600 -0.210 0.000 1.025 137 K CA -1.204 55.020 56.287 -0.106 0.000 0.900 137 K CB 0.823 33.339 32.500 0.026 0.000 1.519 137 K HN 0.097 nan 8.250 nan 0.000 0.432 138 F N 1.217 121.133 119.950 -0.057 0.000 2.411 138 F HA 0.332 5.083 4.527 0.374 0.000 0.350 138 F C 0.148 175.954 175.800 0.010 0.000 1.114 138 F CA 0.227 58.190 58.000 -0.061 0.000 1.135 138 F CB 1.760 40.713 39.000 -0.079 0.000 1.120 138 F HN 0.365 nan 8.300 nan 0.000 0.495 139 S N 4.777 120.597 115.700 0.200 0.000 2.503 139 S HA 0.612 5.307 4.470 0.375 0.000 0.301 139 S C -0.866 173.867 174.600 0.221 0.000 1.087 139 S CA -0.663 57.656 58.200 0.198 0.000 1.042 139 S CB 1.792 65.115 63.200 0.204 0.000 1.043 139 S HN 0.559 nan 8.310 nan 0.000 0.489 140 I N 3.626 124.320 120.570 0.207 0.000 2.410 140 I HA 0.511 4.906 4.170 0.375 0.000 0.286 140 I C -1.442 174.842 176.117 0.279 0.000 1.009 140 I CA -0.816 60.638 61.300 0.256 0.000 1.111 140 I CB 0.394 38.517 38.000 0.205 0.000 1.262 140 I HN 0.585 nan 8.210 nan 0.000 0.443 141 I N 7.527 128.294 120.570 0.329 0.000 2.460 141 I HA 0.342 4.738 4.170 0.375 0.000 0.298 141 I C -1.305 175.030 176.117 0.364 0.000 0.989 141 I CA -0.807 60.605 61.300 0.187 0.000 1.173 141 I CB 1.692 39.645 38.000 -0.078 0.000 1.338 141 I HN 0.479 nan 8.210 nan 0.000 0.456 142 Y N 5.921 126.237 120.300 0.028 0.000 2.421 142 Y HA 0.544 5.317 4.550 0.372 0.000 0.339 142 Y C -1.547 174.265 175.900 -0.146 0.000 0.996 142 Y CA -1.215 56.929 58.100 0.072 0.000 1.046 142 Y CB 1.397 39.986 38.460 0.215 0.000 1.226 142 Y HN 0.304 nan 8.280 nan 0.000 0.445 143 F N 3.849 123.382 119.950 -0.695 0.000 2.425 143 F HA 0.815 5.571 4.527 0.380 0.000 0.331 143 F C 0.802 176.143 175.800 -0.764 0.000 1.085 143 F CA 0.424 58.016 58.000 -0.681 0.000 1.028 143 F CB 2.046 40.747 39.000 -0.498 0.000 1.177 143 F HN 0.696 nan 8.300 nan 0.000 0.487 144 G N 1.521 110.161 108.800 -0.267 0.000 2.325 144 G HA2 0.479 4.664 3.960 0.375 0.000 0.295 144 G HA3 0.479 4.664 3.960 0.375 0.000 0.295 144 G C -2.024 173.018 174.900 0.238 0.000 1.274 144 G CA -0.802 44.377 45.100 0.131 0.000 0.857 144 G HN 0.725 nan 8.290 nan 0.000 0.499 145 F N -1.677 118.334 119.950 0.100 0.000 2.668 145 F HA 0.649 5.399 4.527 0.372 0.000 0.309 145 F C 1.170 176.868 175.800 -0.171 0.000 1.117 145 F CA -0.162 57.810 58.000 -0.046 0.000 0.951 145 F CB 1.449 40.386 39.000 -0.104 0.000 1.323 145 F HN 0.774 nan 8.300 nan 0.000 0.451 146 S N -0.040 115.432 115.700 -0.380 0.000 2.419 146 S HA -0.170 4.526 4.470 0.375 0.000 0.233 146 S C 0.644 174.892 174.600 -0.586 0.000 1.016 146 S CA 1.694 59.290 58.200 -1.007 0.000 0.974 146 S CB -0.834 61.997 63.200 -0.615 0.000 0.786 146 S HN 0.803 nan 8.310 nan 0.000 0.492 147 N N 0.319 118.846 118.700 -0.287 0.000 2.314 147 N HA 0.232 5.197 4.740 0.375 0.000 0.200 147 N C -0.055 175.182 175.510 -0.456 0.000 1.135 147 N CA -0.052 52.909 53.050 -0.148 0.000 0.835 147 N CB 0.386 38.968 38.487 0.158 0.000 0.989 147 N HN 0.500 nan 8.380 nan 0.000 0.478 148 c N 2.594 120.446 118.600 -1.247 0.000 2.632 148 c HA 0.311 5.106 4.570 0.375 0.000 0.415 148 c C -1.617 172.234 174.090 -0.399 0.000 1.332 148 c CA -1.712 53.830 56.329 -1.311 0.000 1.874 148 c CB 0.116 41.776 42.510 -1.416 0.000 2.596 148 c HN 0.333 nan 8.230 nan 0.000 0.590 149 P HA 0.191 nan 4.420 nan 0.000 0.277 149 P C 0.588 177.875 177.300 -0.022 0.000 1.276 149 P CA 0.222 63.290 63.100 -0.054 0.000 0.788 149 P CB 0.463 32.160 31.700 -0.006 0.000 1.114 150 D N -0.743 119.662 120.400 0.007 0.000 4.399 150 D HA -0.294 4.571 4.640 0.375 0.000 0.192 150 D C 1.627 177.941 176.300 0.023 0.000 1.389 150 D CA 1.861 55.872 54.000 0.019 0.000 0.883 150 D CB -0.814 39.995 40.800 0.016 0.000 0.872 150 D HN 0.316 nan 8.370 nan 0.000 0.589 151 I N 0.330 120.913 120.570 0.023 0.000 2.069 151 I HA -0.319 4.076 4.170 0.375 0.000 0.237 151 I C 2.018 178.169 176.117 0.056 0.000 1.053 151 I CA 1.515 62.838 61.300 0.039 0.000 1.311 151 I CB -0.493 37.541 38.000 0.057 0.000 1.030 151 I HN 0.229 nan 8.210 nan 0.000 0.398 152 c N 0.864 119.513 118.600 0.083 0.000 2.413 152 c HA -0.103 4.692 4.570 0.375 0.000 0.276 152 c C 0.280 174.360 174.090 -0.017 0.000 1.236 152 c CA 1.323 57.739 56.329 0.145 0.000 1.735 152 c CB -2.482 40.125 42.510 0.161 0.000 2.031 152 c HN 0.429 nan 8.230 nan 0.000 0.474 153 P HA -0.099 nan 4.420 nan 0.000 0.216 153 P C 0.837 178.162 177.300 0.041 0.000 1.150 153 P CA 1.601 64.759 63.100 0.096 0.000 0.843 153 P CB -0.208 31.607 31.700 0.192 0.000 0.787 154 D N -0.986 119.414 120.400 -0.001 0.000 2.149 154 D HA -0.124 4.741 4.640 0.375 0.000 0.201 154 D C 1.905 178.139 176.300 -0.109 0.000 0.972 154 D CA 0.941 54.923 54.000 -0.029 0.000 0.835 154 D CB -0.449 40.341 40.800 -0.018 0.000 0.966 154 D HN 0.188 nan 8.370 nan 0.000 0.476 155 E N 0.682 120.786 120.200 -0.161 0.000 2.047 155 E HA -0.072 4.503 4.350 0.375 0.000 0.191 155 E C 2.512 178.908 176.600 -0.339 0.000 0.987 155 E CA 0.272 56.524 56.400 -0.246 0.000 0.799 155 E CB -0.363 29.052 29.700 -0.475 0.000 0.752 155 E HN 0.333 nan 8.360 nan 0.000 0.449 156 L N 1.301 122.223 121.223 -0.501 0.000 2.131 156 L HA -0.190 4.375 4.340 0.375 0.000 0.210 156 L C 1.992 178.664 176.870 -0.330 0.000 1.092 156 L CA 0.955 55.422 54.840 -0.621 0.000 0.759 156 L CB -0.269 40.989 42.059 -1.334 0.000 0.903 156 L HN 0.017 nan 8.230 nan 0.000 0.435 157 D N -0.132 120.187 120.400 -0.136 0.000 2.149 157 D HA -0.181 4.684 4.640 0.375 0.000 0.201 157 D C 2.086 178.279 176.300 -0.179 0.000 0.972 157 D CA 1.021 55.017 54.000 -0.005 0.000 0.835 157 D CB 0.081 40.905 40.800 0.040 0.000 0.966 157 D HN 0.240 nan 8.370 nan 0.000 0.476 158 K N 0.472 120.683 120.400 -0.315 0.000 2.057 158 K HA -0.136 4.409 4.320 0.375 0.000 0.207 158 K C 2.155 178.221 176.600 -0.890 0.000 1.049 158 K CA 0.523 56.476 56.287 -0.557 0.000 0.931 158 K CB -0.160 31.972 32.500 -0.614 0.000 0.714 158 K HN -0.036 nan 8.250 nan 0.000 0.440 159 L N 0.840 121.552 121.223 -0.851 0.000 2.079 159 L HA -0.084 4.481 4.340 0.375 0.000 0.210 159 L C 2.033 178.669 176.870 -0.391 0.000 1.081 159 L CA 2.261 56.623 54.840 -0.795 0.000 0.752 159 L CB -0.946 40.770 42.059 -0.570 0.000 0.896 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 G N -0.778 107.870 108.800 -0.254 0.000 2.422 160 G HA2 -0.195 3.990 3.960 0.375 0.000 0.218 160 G HA3 -0.195 3.990 3.960 0.375 0.000 0.218 160 G C 1.564 176.450 174.900 -0.023 0.000 1.140 160 G CA 0.962 46.021 45.100 -0.067 0.000 0.775 160 G HN 0.451 nan 8.290 nan 0.000 0.545 161 L N -1.084 120.084 121.223 -0.092 0.000 2.109 161 L HA 0.018 4.583 4.340 0.375 0.000 0.207 161 L C 2.824 179.767 176.870 0.121 0.000 1.086 161 L CA 0.438 55.279 54.840 0.002 0.000 0.760 161 L CB -0.361 41.680 42.059 -0.030 0.000 0.910 161 L HN 0.200 nan 8.230 nan 0.000 0.437 162 W N 0.568 121.792 121.300 -0.126 0.000 2.355 162 W HA -0.139 4.745 4.660 0.374 0.000 0.309 162 W C 2.400 178.840 176.519 -0.132 0.000 1.206 162 W CA 0.681 57.937 57.345 -0.148 0.000 1.284 162 W CB -1.119 28.196 29.460 -0.243 0.000 1.145 162 W HN 0.085 nan 8.180 nan 0.000 0.502 163 L N -0.007 121.251 121.223 0.059 0.000 2.042 163 L HA -0.273 4.292 4.340 0.375 0.000 0.210 163 L C 2.209 179.082 176.870 0.005 0.000 1.076 163 L CA 1.752 56.551 54.840 -0.069 0.000 0.749 163 L CB -0.998 40.842 42.059 -0.365 0.000 0.893 163 L HN 0.008 nan 8.230 nan 0.000 0.432 164 N N -0.721 118.017 118.700 0.062 0.000 2.106 164 N HA -0.153 4.812 4.740 0.375 0.000 0.188 164 N C 1.721 177.290 175.510 0.099 0.000 1.029 164 N CA 1.814 54.935 53.050 0.118 0.000 0.848 164 N CB -0.024 38.542 38.487 0.132 0.000 1.007 164 N HN 0.118 nan 8.380 nan 0.000 0.423 165 T N 0.607 115.227 114.554 0.111 0.000 2.821 165 T HA -0.024 4.551 4.350 0.375 0.000 0.267 165 T C 1.869 176.670 174.700 0.168 0.000 1.046 165 T CA 0.646 62.823 62.100 0.128 0.000 1.139 165 T CB -0.196 68.763 68.868 0.152 0.000 0.871 165 T HN 0.157 nan 8.240 nan 0.000 0.454 166 L N 0.590 121.892 121.223 0.132 0.000 2.056 166 L HA -0.084 4.481 4.340 0.375 0.000 0.207 166 L C 2.858 179.802 176.870 0.123 0.000 1.078 166 L CA 1.062 55.979 54.840 0.128 0.000 0.749 166 L CB -0.449 41.618 42.059 0.013 0.000 0.901 166 L HN 0.283 nan 8.230 nan 0.000 0.433 167 S N -0.614 115.136 115.700 0.084 0.000 2.357 167 S HA -0.146 4.549 4.470 0.375 0.000 0.221 167 S C 2.188 176.819 174.600 0.053 0.000 1.031 167 S CA 1.506 59.747 58.200 0.069 0.000 0.982 167 S CB -0.092 63.151 63.200 0.072 0.000 0.853 167 S HN 0.564 nan 8.310 nan 0.000 0.458 168 S N -0.150 115.577 115.700 0.046 0.000 2.470 168 S HA 0.210 4.905 4.470 0.375 0.000 0.225 168 S C 1.831 176.405 174.600 -0.043 0.000 1.006 168 S CA 0.271 58.477 58.200 0.010 0.000 0.934 168 S CB -0.142 63.068 63.200 0.016 0.000 0.778 168 S HN 0.276 nan 8.310 nan 0.000 0.517 169 K N 0.310 120.672 120.400 -0.064 0.000 2.287 169 K HA 0.224 4.769 4.320 0.375 0.000 0.199 169 K C 0.271 176.550 176.600 -0.536 0.000 1.061 169 K CA 0.697 56.809 56.287 -0.291 0.000 0.976 169 K CB -0.009 32.304 32.500 -0.311 0.000 0.898 169 K HN 0.540 nan 8.250 nan 0.000 0.492 170 Y N -0.494 119.791 120.300 -0.026 0.000 2.557 170 Y HA 0.260 5.035 4.550 0.374 0.000 0.247 170 Y C 1.089 176.973 175.900 -0.026 0.000 1.164 170 Y CA 0.109 58.188 58.100 -0.035 0.000 1.218 170 Y CB 0.749 39.173 38.460 -0.060 0.000 1.210 170 Y HN 0.232 nan 8.280 nan 0.000 0.529 171 G N 1.422 110.263 108.800 0.068 0.000 2.212 171 G HA2 -0.331 3.854 3.960 0.375 0.000 0.267 171 G HA3 -0.331 3.854 3.960 0.375 0.000 0.267 171 G C 0.096 175.035 174.900 0.064 0.000 1.002 171 G CA 0.500 45.631 45.100 0.053 0.000 0.729 171 G HN 0.397 nan 8.290 nan 0.000 0.517 172 I N 0.971 121.587 120.570 0.076 0.000 2.365 172 I HA 0.389 4.784 4.170 0.375 0.000 0.291 172 I C 0.315 176.454 176.117 0.037 0.000 1.004 172 I CA -0.338 60.985 61.300 0.039 0.000 1.311 172 I CB 1.635 39.622 38.000 -0.021 0.000 1.401 172 I HN -0.037 nan 8.210 nan 0.000 0.491 173 T N 7.160 121.744 114.554 0.049 0.000 2.779 173 T HA 0.606 5.181 4.350 0.375 0.000 0.280 173 T C -0.109 174.633 174.700 0.071 0.000 0.987 173 T CA -0.470 61.664 62.100 0.057 0.000 0.966 173 T CB 1.158 70.067 68.868 0.069 0.000 0.933 173 T HN 0.284 nan 8.240 nan 0.000 0.442 174 L N 2.140 123.397 121.223 0.057 0.000 2.331 174 L HA 0.572 5.137 4.340 0.375 0.000 0.268 174 L C 0.360 177.285 176.870 0.092 0.000 1.015 174 L CA -1.041 53.849 54.840 0.084 0.000 0.807 174 L CB 1.566 43.658 42.059 0.055 0.000 1.293 174 L HN 0.486 nan 8.230 nan 0.000 0.451 175 Q N 3.261 123.134 119.800 0.121 0.000 2.509 175 Q HA 0.315 4.880 4.340 0.375 0.000 0.236 175 Q C -2.478 173.594 176.000 0.120 0.000 1.073 175 Q CA -1.764 54.117 55.803 0.130 0.000 0.867 175 Q CB 1.257 30.096 28.738 0.168 0.000 1.181 175 Q HN 0.214 nan 8.270 nan 0.000 0.526 176 P HA 0.185 nan 4.420 nan 0.000 0.287 176 P C -1.031 176.313 177.300 0.073 0.000 1.294 176 P CA -0.089 63.060 63.100 0.082 0.000 0.776 176 P CB 0.963 32.683 31.700 0.033 0.000 0.889 177 L N 4.563 125.826 121.223 0.067 0.000 2.362 177 L HA 0.517 5.082 4.340 0.375 0.000 0.275 177 L C -0.188 176.699 176.870 0.028 0.000 0.998 177 L CA -0.888 53.933 54.840 -0.033 0.000 0.820 177 L CB 1.970 43.932 42.059 -0.162 0.000 1.270 177 L HN 0.318 nan 8.230 nan 0.000 0.415 178 F N 4.825 124.677 119.950 -0.163 0.000 2.366 178 F HA 0.557 5.304 4.527 0.367 0.000 0.366 178 F C -0.357 175.280 175.800 -0.271 0.000 1.096 178 F CA -0.569 57.343 58.000 -0.146 0.000 1.060 178 F CB 0.702 39.692 39.000 -0.017 0.000 1.282 178 F HN 0.256 nan 8.300 nan 0.000 0.450 179 I N 5.108 125.123 120.570 -0.925 0.000 2.342 179 I HA 0.169 4.565 4.170 0.375 0.000 0.291 179 I C 0.668 176.212 176.117 -0.956 0.000 1.010 179 I CA -0.403 60.346 61.300 -0.919 0.000 1.308 179 I CB 1.682 38.994 38.000 -1.147 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 T N 4.017 118.184 114.554 -0.644 0.000 2.882 180 T HA 0.168 4.743 4.350 0.375 0.000 0.287 180 T C 0.626 175.181 174.700 -0.242 0.000 1.014 180 T CA -0.398 61.429 62.100 -0.456 0.000 1.049 180 T CB 0.778 69.484 68.868 -0.270 0.000 1.001 180 T HN 0.792 nan 8.240 nan 0.000 0.525 181 C N 1.846 121.057 119.300 -0.148 0.000 3.392 181 C HA 0.369 5.054 4.460 0.375 0.000 0.301 181 C C 0.619 175.447 174.990 -0.271 0.000 1.354 181 C CA -0.439 58.491 59.018 -0.145 0.000 1.732 181 C CB -0.499 27.211 27.740 -0.050 0.000 2.269 181 C HN 0.921 nan 8.230 nan 0.000 0.673 182 D N 1.597 121.844 120.400 -0.256 0.000 2.590 182 D HA 0.204 5.069 4.640 0.375 0.000 0.280 182 D C -1.166 174.972 176.300 -0.270 0.000 1.197 182 D CA -1.801 52.014 54.000 -0.308 0.000 0.967 182 D CB 0.701 41.343 40.800 -0.263 0.000 0.987 182 D HN 0.177 nan 8.370 nan 0.000 0.508 183 P HA -0.100 nan 4.420 nan 0.000 0.228 183 P C 1.079 178.246 177.300 -0.222 0.000 1.151 183 P CA 0.472 63.368 63.100 -0.340 0.000 0.770 183 P CB 0.406 31.807 31.700 -0.498 0.000 0.786 184 A N 0.725 123.391 122.820 -0.258 0.000 1.897 184 A HA -0.089 4.456 4.320 0.375 0.000 0.215 184 A C 2.361 179.977 177.584 0.053 0.000 1.181 184 A CA 1.150 53.230 52.037 0.072 0.000 0.620 184 A CB -0.668 18.420 19.000 0.146 0.000 0.821 184 A HN 0.124 nan 8.150 nan 0.000 0.443 185 R N -0.987 119.509 120.500 -0.006 0.000 2.221 185 R HA 0.079 4.644 4.340 0.375 0.000 0.195 185 R C -0.509 175.797 176.300 0.009 0.000 0.956 185 R CA 0.231 56.340 56.100 0.015 0.000 1.064 185 R CB 0.217 30.530 30.300 0.020 0.000 1.049 185 R HN 0.248 nan 8.270 nan 0.000 0.534 186 D N 2.369 122.760 120.400 -0.015 0.000 2.508 186 D HA 0.036 4.901 4.640 0.375 0.000 0.224 186 D C -0.062 176.231 176.300 -0.011 0.000 1.171 186 D CA 0.241 54.234 54.000 -0.011 0.000 1.006 186 D CB 0.701 41.484 40.800 -0.028 0.000 1.073 186 D HN 0.131 nan 8.370 nan 0.000 0.513 187 S N 1.106 116.812 115.700 0.011 0.000 2.669 187 S HA 0.383 5.078 4.470 0.375 0.000 0.270 187 S C -1.629 172.978 174.600 0.011 0.000 1.225 187 S CA -1.133 57.077 58.200 0.016 0.000 0.991 187 S CB 1.838 65.057 63.200 0.030 0.000 0.987 187 S HN -0.071 nan 8.310 nan 0.000 0.552 188 P HA -0.174 nan 4.420 nan 0.000 0.213 188 P C 1.763 179.054 177.300 -0.015 0.000 1.176 188 P CA 2.385 65.475 63.100 -0.016 0.000 0.919 188 P CB -0.401 31.298 31.700 -0.000 0.000 0.791 189 A N -0.832 121.994 122.820 0.011 0.000 1.927 189 A HA -0.241 4.304 4.320 0.375 0.000 0.220 189 A C 2.394 180.000 177.584 0.036 0.000 1.185 189 A CA 2.408 54.459 52.037 0.024 0.000 0.639 189 A CB -1.873 17.149 19.000 0.037 0.000 0.820 189 A HN 0.077 nan 8.150 nan 0.000 0.451 190 V N -0.186 119.754 119.914 0.043 0.000 2.407 190 V HA -0.244 4.101 4.120 0.375 0.000 0.248 190 V C 2.537 178.695 176.094 0.108 0.000 1.055 190 V CA 1.929 64.269 62.300 0.066 0.000 1.049 190 V CB -0.643 31.209 31.823 0.050 0.000 0.662 190 V HN 0.581 nan 8.190 nan 0.000 0.455 191 L N -0.688 120.588 121.223 0.088 0.000 2.093 191 L HA -0.163 4.402 4.340 0.375 0.000 0.208 191 L C 2.587 179.536 176.870 0.130 0.000 1.085 191 L CA 1.532 56.462 54.840 0.149 0.000 0.755 191 L CB -0.532 41.580 42.059 0.089 0.000 0.904 191 L HN 0.297 nan 8.230 nan 0.000 0.435 192 K N -0.089 120.329 120.400 0.030 0.000 2.025 192 K HA -0.235 4.310 4.320 0.375 0.000 0.207 192 K C 1.987 178.624 176.600 0.062 0.000 1.049 192 K CA 1.555 57.842 56.287 -0.001 0.000 0.933 192 K CB -0.108 32.365 32.500 -0.045 0.000 0.714 192 K HN 0.138 nan 8.250 nan 0.000 0.438 193 E N 0.937 121.187 120.200 0.083 0.000 2.049 193 E HA -0.267 4.308 4.350 0.375 0.000 0.198 193 E C 1.914 178.590 176.600 0.126 0.000 1.007 193 E CA 1.550 58.004 56.400 0.090 0.000 0.809 193 E CB -0.550 29.208 29.700 0.096 0.000 0.749 193 E HN 0.315 nan 8.360 nan 0.000 0.450 194 Y N 0.545 120.881 120.300 0.061 0.000 2.165 194 Y HA -0.087 4.683 4.550 0.368 0.000 0.286 194 Y C 1.736 177.736 175.900 0.167 0.000 1.155 194 Y CA 1.807 59.968 58.100 0.101 0.000 1.164 194 Y CB -0.088 38.443 38.460 0.119 0.000 0.978 194 Y HN 0.117 nan 8.280 nan 0.000 0.513 195 L N 0.057 121.335 121.223 0.093 0.000 2.612 195 L HA -0.007 4.558 4.340 0.375 0.000 0.230 195 L C 2.220 179.113 176.870 0.039 0.000 1.140 195 L CA 0.739 55.629 54.840 0.083 0.000 0.896 195 L CB -0.533 41.582 42.059 0.093 0.000 1.065 195 L HN 0.262 nan 8.230 nan 0.000 0.447 196 S N -1.841 113.843 115.700 -0.028 0.000 2.453 196 S HA -0.110 4.585 4.470 0.375 0.000 0.231 196 S C 1.261 175.761 174.600 -0.167 0.000 1.005 196 S CA 0.689 58.853 58.200 -0.060 0.000 0.949 196 S CB -0.107 63.068 63.200 -0.041 0.000 0.774 196 S HN 0.336 nan 8.310 nan 0.000 0.510 197 D N 0.395 120.594 120.400 -0.334 0.000 2.340 197 D HA 0.334 5.199 4.640 0.375 0.000 0.220 197 D C -0.038 175.765 176.300 -0.828 0.000 1.039 197 D CA 0.248 53.888 54.000 -0.601 0.000 0.866 197 D CB 0.011 40.323 40.800 -0.813 0.000 0.913 197 D HN 0.417 nan 8.370 nan 0.000 0.523 198 F N -0.719 119.113 119.950 -0.196 0.000 2.656 198 F HA 0.237 4.985 4.527 0.370 0.000 0.394 198 F C 1.041 176.793 175.800 -0.080 0.000 1.168 198 F CA -1.203 56.702 58.000 -0.158 0.000 1.135 198 F CB 0.336 39.202 39.000 -0.223 0.000 1.480 198 F HN -0.195 nan 8.300 nan 0.000 0.500 199 H N 2.399 121.541 119.070 0.120 0.000 3.034 199 H HA 0.051 4.831 4.556 0.372 0.000 0.324 199 H C -1.846 173.510 175.328 0.048 0.000 1.015 199 H CA -0.969 55.106 56.048 0.046 0.000 1.429 199 H CB 1.380 31.158 29.762 0.026 0.000 1.429 199 H HN 0.139 nan 8.280 nan 0.000 0.585 200 P HA -0.129 nan 4.420 nan 0.000 0.220 200 P C 1.637 179.050 177.300 0.189 0.000 1.148 200 P CA 1.011 64.142 63.100 0.053 0.000 0.803 200 P CB 0.254 31.926 31.700 -0.047 0.000 0.782 201 S N -0.870 115.073 115.700 0.404 0.000 2.399 201 S HA -0.058 4.637 4.470 0.375 0.000 0.231 201 S C 0.932 175.646 174.600 0.190 0.000 1.022 201 S CA 0.295 58.676 58.200 0.303 0.000 0.983 201 S CB -1.023 62.355 63.200 0.297 0.000 0.803 201 S HN -0.023 nan 8.310 nan 0.000 0.480 202 I N 2.586 123.264 120.570 0.181 0.000 2.668 202 I HA 0.098 4.493 4.170 0.375 0.000 0.285 202 I C -0.311 175.869 176.117 0.105 0.000 1.168 202 I CA -0.140 61.226 61.300 0.111 0.000 1.424 202 I CB 0.457 38.501 38.000 0.075 0.000 1.377 202 I HN 0.190 nan 8.210 nan 0.000 0.560 203 L N 7.047 128.315 121.223 0.075 0.000 2.325 203 L HA 0.619 5.184 4.340 0.375 0.000 0.281 203 L C 0.230 177.093 176.870 -0.012 0.000 1.004 203 L CA 0.027 54.888 54.840 0.035 0.000 0.823 203 L CB 1.398 43.472 42.059 0.025 0.000 1.236 203 L HN 0.572 nan 8.230 nan 0.000 0.415 204 G N 5.905 114.708 108.800 0.005 0.000 2.390 204 G HA2 0.523 4.708 3.960 0.375 0.000 0.270 204 G HA3 0.523 4.708 3.960 0.375 0.000 0.270 204 G C -0.827 173.994 174.900 -0.132 0.000 1.211 204 G CA -0.518 44.593 45.100 0.019 0.000 0.842 204 G HN 0.617 nan 8.290 nan 0.000 0.519 205 L N 1.182 122.269 121.223 -0.227 0.000 2.334 205 L HA 0.799 5.364 4.340 0.375 0.000 0.273 205 L C 0.469 177.218 176.870 -0.201 0.000 1.013 205 L CA -0.730 53.967 54.840 -0.239 0.000 0.816 205 L CB 2.375 44.226 42.059 -0.347 0.000 1.278 205 L HN 0.651 nan 8.230 nan 0.000 0.431 206 T N 0.178 114.666 114.554 -0.109 0.000 2.665 206 T HA 0.850 5.425 4.350 0.375 0.000 0.303 206 T C -0.701 173.993 174.700 -0.009 0.000 1.334 206 T CA 0.211 62.260 62.100 -0.085 0.000 1.011 206 T CB 1.958 70.783 68.868 -0.072 0.000 1.573 206 T HN 0.984 nan 8.240 nan 0.000 0.492 207 G N 0.442 109.242 108.800 0.001 0.000 2.399 207 G HA2 0.456 4.641 3.960 0.375 0.000 0.256 207 G HA3 0.456 4.641 3.960 0.375 0.000 0.256 207 G C -0.225 174.713 174.900 0.063 0.000 1.236 207 G CA 0.337 45.470 45.100 0.055 0.000 0.914 207 G HN 1.281 nan 8.290 nan 0.000 0.482 208 T N -1.368 113.246 114.554 0.100 0.000 2.816 208 T HA 0.509 5.084 4.350 0.375 0.000 0.282 208 T C 1.189 176.000 174.700 0.184 0.000 0.993 208 T CA 0.089 62.291 62.100 0.170 0.000 0.994 208 T CB 0.861 69.814 68.868 0.141 0.000 1.025 208 T HN 0.325 nan 8.240 nan 0.000 0.529 209 F N 0.637 120.576 119.950 -0.017 0.000 2.091 209 F HA -0.103 4.648 4.527 0.372 0.000 0.299 209 F C 2.331 178.118 175.800 -0.023 0.000 1.103 209 F CA 1.654 59.636 58.000 -0.030 0.000 1.228 209 F CB -0.433 38.544 39.000 -0.038 0.000 0.984 209 F HN 0.590 nan 8.300 nan 0.000 0.477 210 D N -0.211 120.304 120.400 0.190 0.000 2.117 210 D HA -0.159 4.706 4.640 0.375 0.000 0.197 210 D C 2.013 178.359 176.300 0.078 0.000 0.987 210 D CA 1.489 55.549 54.000 0.101 0.000 0.829 210 D CB -0.237 40.605 40.800 0.071 0.000 0.961 210 D HN 0.351 nan 8.370 nan 0.000 0.460 211 E N 0.046 120.298 120.200 0.088 0.000 2.047 211 E HA -0.110 4.465 4.350 0.375 0.000 0.191 211 E C 2.222 178.871 176.600 0.081 0.000 0.987 211 E CA 0.638 57.102 56.400 0.106 0.000 0.799 211 E CB 0.013 29.792 29.700 0.133 0.000 0.752 211 E HN 0.088 nan 8.360 nan 0.000 0.449 212 V N 2.083 122.012 119.914 0.025 0.000 2.407 212 V HA -0.249 4.096 4.120 0.375 0.000 0.248 212 V C 2.427 178.499 176.094 -0.037 0.000 1.055 212 V CA 1.563 63.842 62.300 -0.035 0.000 1.049 212 V CB -0.469 31.279 31.823 -0.125 0.000 0.662 212 V HN 0.228 nan 8.190 nan 0.000 0.455 213 K N 0.772 121.152 120.400 -0.033 0.000 2.032 213 K HA -0.259 4.286 4.320 0.375 0.000 0.209 213 K C 2.066 178.660 176.600 -0.010 0.000 1.048 213 K CA 2.090 58.353 56.287 -0.040 0.000 0.927 213 K CB -0.561 31.931 32.500 -0.013 0.000 0.712 213 K HN 0.588 nan 8.250 nan 0.000 0.441 214 N N 0.560 119.281 118.700 0.034 0.000 2.084 214 N HA -0.184 4.781 4.740 0.375 0.000 0.190 214 N C 1.774 177.334 175.510 0.082 0.000 1.030 214 N CA 1.593 54.681 53.050 0.063 0.000 0.849 214 N CB -0.115 38.435 38.487 0.105 0.000 1.012 214 N HN 0.254 nan 8.380 nan 0.000 0.423 215 A N 1.188 124.067 122.820 0.099 0.000 1.851 215 A HA -0.178 4.367 4.320 0.375 0.000 0.216 215 A C 2.871 180.515 177.584 0.099 0.000 1.195 215 A CA 1.746 53.848 52.037 0.108 0.000 0.622 215 A CB -1.290 17.685 19.000 -0.042 0.000 0.831 215 A HN 0.632 nan 8.150 nan 0.000 0.444 216 C N -0.671 118.613 119.300 -0.026 0.000 2.403 216 C HA -0.114 4.571 4.460 0.375 0.000 0.279 216 C C 2.682 177.524 174.990 -0.246 0.000 1.269 216 C CA 1.437 60.260 59.018 -0.324 0.000 1.774 216 C CB -1.200 26.376 27.740 -0.273 0.000 1.993 216 C HN 0.735 nan 8.230 nan 0.000 0.496 217 K N 0.920 121.260 120.400 -0.100 0.000 2.031 217 K HA -0.131 4.414 4.320 0.375 0.000 0.205 217 K C 1.923 178.471 176.600 -0.086 0.000 1.049 217 K CA 1.283 57.527 56.287 -0.072 0.000 0.939 217 K CB -0.105 32.377 32.500 -0.029 0.000 0.717 217 K HN 0.137 nan 8.250 nan 0.000 0.438 218 K N -0.254 120.121 120.400 -0.043 0.000 2.360 218 K HA -0.130 4.415 4.320 0.375 0.000 0.201 218 K C 0.815 177.206 176.600 -0.350 0.000 1.046 218 K CA 1.217 57.431 56.287 -0.121 0.000 0.940 218 K CB -0.065 32.425 32.500 -0.016 0.000 0.748 218 K HN 0.280 nan 8.250 nan 0.000 0.465 219 Y N 0.095 120.217 120.300 -0.297 0.000 2.507 219 Y HA 0.255 5.032 4.550 0.378 0.000 0.254 219 Y C -0.395 175.225 175.900 -0.467 0.000 1.171 219 Y CA -0.404 57.407 58.100 -0.482 0.000 1.238 219 Y CB 0.319 38.389 38.460 -0.650 0.000 1.148 219 Y HN -0.129 nan 8.280 nan 0.000 0.525 220 R N -0.019 120.340 120.500 -0.236 0.000 3.205 220 R HA -0.144 4.421 4.340 0.375 0.000 0.249 220 R C -0.556 175.649 176.300 -0.159 0.000 0.937 220 R CA 0.618 56.620 56.100 -0.162 0.000 0.641 220 R CB -2.132 28.085 30.300 -0.138 0.000 1.114 220 R HN 0.112 nan 8.270 nan 0.000 0.451 221 V N 0.953 120.715 119.914 -0.253 0.000 3.043 221 V HA 0.151 4.496 4.120 0.375 0.000 0.357 221 V C 0.442 176.526 176.094 -0.016 0.000 1.372 221 V CA 0.086 62.197 62.300 -0.316 0.000 1.214 221 V CB -1.038 30.270 31.823 -0.858 0.000 1.224 221 V HN 0.599 nan 8.190 nan 0.000 0.507 238 D N 1.948 122.349 120.400 0.002 0.000 3.139 238 D HA 0.359 5.224 4.640 0.375 0.000 0.268 238 D C 0.846 177.212 176.300 0.110 0.000 1.322 238 D CA 0.649 54.679 54.000 0.051 0.000 0.940 238 D CB -0.241 40.574 40.800 0.025 0.000 1.050 238 D HN 0.981 nan 8.370 nan 0.000 0.503 239 H N -3.033 116.061 119.070 0.039 0.000 3.650 239 H HA 0.241 5.022 4.556 0.374 0.000 0.260 239 H C -0.132 175.221 175.328 0.042 0.000 1.194 239 H CA -0.416 55.653 56.048 0.035 0.000 1.135 239 H CB 0.183 29.974 29.762 0.048 0.000 1.612 239 H HN -0.108 nan 8.280 nan 0.000 0.703 240 S N 2.003 117.909 115.700 0.344 0.000 3.149 240 S HA 0.131 4.826 4.470 0.375 0.000 0.228 240 S C 0.787 175.477 174.600 0.150 0.000 1.393 240 S CA -0.323 57.958 58.200 0.136 0.000 1.224 240 S CB -0.443 62.843 63.200 0.144 0.000 1.112 240 S HN 0.532 nan 8.310 nan 0.000 0.502 241 I N -3.277 117.296 120.570 0.006 0.000 4.025 241 I HA 0.552 4.947 4.170 0.375 0.000 0.336 241 I C -0.287 175.645 176.117 -0.310 0.000 1.390 241 I CA -0.279 60.924 61.300 -0.162 0.000 1.099 241 I CB -0.180 37.646 38.000 -0.291 0.000 1.049 241 I HN 0.068 nan 8.210 nan 0.000 0.394 242 F N 0.338 120.271 119.950 -0.028 0.000 2.563 242 F HA 0.644 5.396 4.527 0.374 0.000 0.316 242 F C -0.707 174.914 175.800 -0.297 0.000 1.076 242 F CA -0.954 56.947 58.000 -0.165 0.000 0.921 242 F CB 1.933 40.731 39.000 -0.337 0.000 1.209 242 F HN -0.286 nan 8.300 nan 0.000 0.462 243 F N 1.720 121.823 119.950 0.255 0.000 2.444 243 F HA 0.429 5.179 4.527 0.372 0.000 0.342 243 F C -0.955 174.873 175.800 0.048 0.000 1.121 243 F CA -0.925 57.231 58.000 0.261 0.000 0.997 243 F CB 1.147 40.349 39.000 0.337 0.000 1.130 243 F HN 0.229 nan 8.300 nan 0.000 0.454 244 Y N 4.079 124.681 120.300 0.504 0.000 2.353 244 Y HA 0.462 5.236 4.550 0.374 0.000 0.340 244 Y C -0.368 175.754 175.900 0.370 0.000 0.972 244 Y CA -0.956 57.435 58.100 0.485 0.000 1.157 244 Y CB 1.162 39.965 38.460 0.571 0.000 1.157 244 Y HN 0.376 nan 8.280 nan 0.000 0.495 245 L N 5.557 126.978 121.223 0.329 0.000 2.265 245 L HA 0.512 5.077 4.340 0.375 0.000 0.288 245 L C -0.976 175.995 176.870 0.169 0.000 1.058 245 L CA -0.513 54.439 54.840 0.187 0.000 0.809 245 L CB 0.348 42.414 42.059 0.012 0.000 1.179 245 L HN 0.498 nan 8.230 nan 0.000 0.429 246 M N 3.755 123.481 119.600 0.209 0.000 2.311 246 M HA 0.362 5.067 4.480 0.375 0.000 0.325 246 M C -0.495 175.778 176.300 -0.044 0.000 1.061 246 M CA -0.973 54.411 55.300 0.140 0.000 0.957 246 M CB 1.313 34.048 32.600 0.224 0.000 1.646 246 M HN 0.618 nan 8.290 nan 0.000 0.434 247 D N 3.336 123.602 120.400 -0.224 0.000 2.414 247 D HA 0.309 5.174 4.640 0.375 0.000 0.251 247 D C -2.173 173.705 176.300 -0.704 0.000 1.252 247 D CA -1.632 51.912 54.000 -0.760 0.000 0.999 247 D CB -0.080 40.318 40.800 -0.670 0.000 1.093 247 D HN 0.245 nan 8.370 nan 0.000 0.515 248 P HA -0.073 nan 4.420 nan 0.000 0.229 248 P C 0.240 177.401 177.300 -0.233 0.000 1.150 248 P CA 1.109 63.890 63.100 -0.531 0.000 0.765 248 P CB 0.072 31.453 31.700 -0.531 0.000 0.783 249 E N -1.968 118.122 120.200 -0.182 0.000 2.481 249 E HA 0.232 4.807 4.350 0.375 0.000 0.198 249 E C 1.113 177.687 176.600 -0.043 0.000 1.027 249 E CA 0.313 56.682 56.400 -0.052 0.000 0.900 249 E CB -0.063 29.653 29.700 0.026 0.000 0.993 249 E HN 0.097 nan 8.360 nan 0.000 0.482 250 G N 1.863 110.625 108.800 -0.063 0.000 2.137 250 G HA2 -0.225 3.960 3.960 0.375 0.000 0.237 250 G HA3 -0.225 3.960 3.960 0.375 0.000 0.237 250 G C 0.051 174.983 174.900 0.054 0.000 1.002 250 G CA -0.056 45.050 45.100 0.010 0.000 0.702 250 G HN 0.071 nan 8.290 nan 0.000 0.515 251 Q N -0.897 118.921 119.800 0.031 0.000 2.226 251 Q HA 0.613 5.178 4.340 0.375 0.000 0.256 251 Q C -0.037 176.040 176.000 0.129 0.000 0.962 251 Q CA -1.117 54.734 55.803 0.079 0.000 0.887 251 Q CB 1.435 30.207 28.738 0.057 0.000 1.282 251 Q HN 0.322 nan 8.270 nan 0.000 0.449 252 F N 2.132 122.094 119.950 0.021 0.000 2.495 252 F HA 0.116 4.867 4.527 0.374 0.000 0.365 252 F C 0.793 176.600 175.800 0.012 0.000 1.090 252 F CA -0.013 58.016 58.000 0.047 0.000 1.235 252 F CB 0.571 39.592 39.000 0.034 0.000 1.119 252 F HN 0.294 nan 8.300 nan 0.000 0.562 253 V N 0.525 120.015 119.914 -0.707 0.000 3.371 253 V HA 0.425 4.770 4.120 0.375 0.000 0.246 253 V C -0.573 174.966 176.094 -0.926 0.000 1.303 253 V CA 0.567 62.469 62.300 -0.662 0.000 1.156 253 V CB 0.376 31.908 31.823 -0.485 0.000 0.929 253 V HN 0.719 nan 8.190 nan 0.000 0.459 254 D N -0.343 119.384 120.400 -1.122 0.000 2.685 254 D HA 0.667 5.532 4.640 0.375 0.000 0.236 254 D C -1.271 174.804 176.300 -0.375 0.000 1.233 254 D CA 0.516 54.113 54.000 -0.671 0.000 0.760 254 D CB 2.060 42.672 40.800 -0.313 0.000 1.410 254 D HN 0.567 nan 8.370 nan 0.000 0.439 255 A N 2.229 125.006 122.820 -0.073 0.000 2.291 255 A HA 0.650 5.196 4.320 0.375 0.000 0.311 255 A C -1.229 176.406 177.584 0.085 0.000 1.224 255 A CA -0.512 51.501 52.037 -0.041 0.000 0.821 255 A CB 0.369 19.170 19.000 -0.331 0.000 1.172 255 A HN 0.347 nan 8.150 nan 0.000 0.494 256 L N 3.189 124.538 121.223 0.211 0.000 2.255 256 L HA 0.555 5.120 4.340 0.375 0.000 0.289 256 L C 1.096 178.411 176.870 0.741 0.000 1.046 256 L CA 0.464 55.503 54.840 0.332 0.000 0.816 256 L CB 1.219 43.302 42.059 0.041 0.000 1.197 256 L HN 0.791 nan 8.230 nan 0.000 0.427 257 G N 2.151 111.450 108.800 0.832 0.000 2.531 257 G HA2 0.303 4.488 3.960 0.375 0.000 0.281 257 G HA3 0.303 4.488 3.960 0.375 0.000 0.281 257 G C 0.678 175.824 174.900 0.410 0.000 1.382 257 G CA -0.599 44.800 45.100 0.498 0.000 1.045 257 G HN 0.601 nan 8.290 nan 0.000 0.533 258 R N -0.195 120.397 120.500 0.153 0.000 2.316 258 R HA -0.005 4.560 4.340 0.375 0.000 0.202 258 R C 1.343 177.727 176.300 0.141 0.000 1.029 258 R CA 0.239 56.424 56.100 0.143 0.000 1.018 258 R CB 0.045 30.365 30.300 0.034 0.000 0.888 258 R HN 0.353 nan 8.270 nan 0.000 0.471 259 N N -0.028 118.737 118.700 0.108 0.000 2.461 259 N HA -0.050 4.915 4.740 0.375 0.000 0.188 259 N C -0.542 174.927 175.510 -0.067 0.000 1.134 259 N CA 0.584 53.623 53.050 -0.018 0.000 0.878 259 N CB 0.263 38.685 38.487 -0.110 0.000 0.972 259 N HN 0.165 nan 8.380 nan 0.000 0.456 260 Y N 1.420 121.834 120.300 0.191 0.000 2.326 260 Y HA 0.103 4.878 4.550 0.376 0.000 0.337 260 Y C 0.665 176.737 175.900 0.288 0.000 1.023 260 Y CA -1.217 57.013 58.100 0.216 0.000 1.143 260 Y CB 0.793 39.403 38.460 0.249 0.000 1.183 260 Y HN 0.035 nan 8.280 nan 0.000 0.485 261 D N 0.984 121.599 120.400 0.358 0.000 2.529 261 D HA 0.017 4.882 4.640 0.375 0.000 0.273 261 D C 1.008 177.575 176.300 0.445 0.000 1.197 261 D CA -0.584 53.595 54.000 0.299 0.000 1.070 261 D CB 0.445 41.344 40.800 0.164 0.000 1.134 261 D HN 0.589 nan 8.370 nan 0.000 0.590 262 E N -0.025 120.378 120.200 0.339 0.000 2.333 262 E HA -0.244 4.331 4.350 0.375 0.000 0.200 262 E C 0.870 177.664 176.600 0.325 0.000 1.010 262 E CA 1.247 57.897 56.400 0.418 0.000 0.841 262 E CB -0.176 29.634 29.700 0.184 0.000 0.757 262 E HN 0.300 nan 8.360 nan 0.000 0.508 263 K N 0.533 121.052 120.400 0.200 0.000 2.108 263 K HA 0.030 4.575 4.320 0.375 0.000 0.204 263 K C 2.388 179.008 176.600 0.033 0.000 1.036 263 K CA 1.923 58.270 56.287 0.099 0.000 0.965 263 K CB -0.799 31.749 32.500 0.079 0.000 0.804 263 K HN 0.324 nan 8.250 nan 0.000 0.454 264 T N -1.517 113.087 114.554 0.084 0.000 2.881 264 T HA -0.088 4.487 4.350 0.375 0.000 0.270 264 T C 2.058 176.765 174.700 0.012 0.000 1.068 264 T CA 1.310 63.466 62.100 0.093 0.000 1.131 264 T CB -0.798 68.177 68.868 0.180 0.000 0.871 264 T HN 0.211 nan 8.240 nan 0.000 0.479 265 G N 1.132 109.847 108.800 -0.141 0.000 2.404 265 G HA2 -0.098 4.087 3.960 0.375 0.000 0.215 265 G HA3 -0.098 4.087 3.960 0.375 0.000 0.215 265 G C 1.631 175.926 174.900 -1.008 0.000 1.174 265 G CA 0.804 45.386 45.100 -0.862 0.000 0.780 265 G HN 0.473 nan 8.290 nan 0.000 0.537 266 V N 1.598 121.039 119.914 -0.787 0.000 2.287 266 V HA -0.201 4.144 4.120 0.375 0.000 0.248 266 V C 2.637 178.417 176.094 -0.523 0.000 1.053 266 V CA 2.292 64.242 62.300 -0.583 0.000 1.027 266 V CB -0.520 31.128 31.823 -0.292 0.000 0.646 266 V HN 0.272 nan 8.190 nan 0.000 0.447 267 D N -0.060 120.111 120.400 -0.382 0.000 2.103 267 D HA -0.220 4.645 4.640 0.375 0.000 0.190 267 D C 2.152 178.231 176.300 -0.369 0.000 0.997 267 D CA 1.722 55.525 54.000 -0.329 0.000 0.833 267 D CB -0.362 40.333 40.800 -0.175 0.000 0.961 267 D HN 0.272 nan 8.370 nan 0.000 0.447 268 K N 0.694 120.878 120.400 -0.359 0.000 2.020 268 K HA -0.095 4.450 4.320 0.375 0.000 0.212 268 K C 2.182 178.508 176.600 -0.456 0.000 1.050 268 K CA 0.938 56.984 56.287 -0.402 0.000 0.929 268 K CB -0.685 31.554 32.500 -0.435 0.000 0.714 268 K HN 0.175 nan 8.250 nan 0.000 0.443 269 I N -0.048 120.238 120.570 -0.475 0.000 2.151 269 I HA -0.319 4.076 4.170 0.375 0.000 0.243 269 I C 2.046 177.921 176.117 -0.402 0.000 1.080 269 I CA 1.310 62.373 61.300 -0.396 0.000 1.339 269 I CB -0.378 37.342 38.000 -0.466 0.000 1.039 269 I HN -0.034 nan 8.210 nan 0.000 0.409 270 V N 1.638 121.271 119.914 -0.469 0.000 2.392 270 V HA -0.293 4.052 4.120 0.375 0.000 0.249 270 V C 2.433 178.325 176.094 -0.338 0.000 1.059 270 V CA 2.389 64.415 62.300 -0.458 0.000 1.051 270 V CB -1.038 30.381 31.823 -0.673 0.000 0.658 270 V HN 0.645 nan 8.190 nan 0.000 0.455 271 E N -1.215 118.779 120.200 -0.343 0.000 2.358 271 E HA -0.208 4.367 4.350 0.375 0.000 0.195 271 E C 1.975 178.437 176.600 -0.231 0.000 1.010 271 E CA 1.050 57.286 56.400 -0.274 0.000 0.856 271 E CB -0.275 29.247 29.700 -0.296 0.000 0.795 271 E HN 0.657 nan 8.360 nan 0.000 0.504 272 H N 0.467 119.410 119.070 -0.212 0.000 2.384 272 H HA 0.064 4.845 4.556 0.375 0.000 0.300 272 H C 2.243 177.453 175.328 -0.196 0.000 1.057 272 H CA 1.338 57.292 56.048 -0.157 0.000 1.370 272 H CB 0.212 29.861 29.762 -0.188 0.000 1.417 272 H HN 0.094 nan 8.280 nan 0.000 0.527 273 V N 1.202 120.885 119.914 -0.384 0.000 2.515 273 V HA -0.172 4.173 4.120 0.375 0.000 0.250 273 V C 2.134 178.183 176.094 -0.074 0.000 1.058 273 V CA 1.478 63.402 62.300 -0.627 0.000 1.064 273 V CB -0.220 31.122 31.823 -0.802 0.000 0.675 273 V HN 0.323 nan 8.190 nan 0.000 0.461 274 K N 0.760 121.121 120.400 -0.066 0.000 2.167 274 K HA -0.045 4.500 4.320 0.375 0.000 0.203 274 K C 2.144 178.782 176.600 0.063 0.000 1.052 274 K CA 1.433 57.726 56.287 0.010 0.000 0.956 274 K CB -0.151 32.330 32.500 -0.031 0.000 0.735 274 K HN 0.595 nan 8.250 nan 0.000 0.451 275 S N -0.217 115.530 115.700 0.078 0.000 2.575 275 S HA -0.025 4.670 4.470 0.375 0.000 0.215 275 S C 0.351 175.043 174.600 0.153 0.000 0.966 275 S CA -0.608 57.646 58.200 0.089 0.000 0.911 275 S CB -0.338 62.900 63.200 0.062 0.000 0.780 275 S HN 0.267 nan 8.310 nan 0.000 0.514 276 Y N 3.392 123.776 120.300 0.140 0.000 2.442 276 Y HA 0.445 5.221 4.550 0.377 0.000 0.330 276 Y C -0.251 175.717 175.900 0.112 0.000 1.129 276 Y CA -0.688 57.519 58.100 0.179 0.000 1.365 276 Y CB 0.909 39.601 38.460 0.386 0.000 1.233 276 Y HN 0.217 nan 8.280 nan 0.000 0.529 277 V N 4.377 123.801 119.914 -0.817 0.000 2.735 277 V HA 0.463 4.808 4.120 0.375 0.000 0.310 277 V C -2.478 172.990 176.094 -1.043 0.000 1.061 277 V CA -2.612 59.266 62.300 -0.702 0.000 0.913 277 V CB 1.808 33.453 31.823 -0.296 0.000 1.005 277 V HN 0.638 nan 8.190 nan 0.000 0.428 278 P HA -0.089 nan 4.420 nan 0.000 0.225 278 P C 1.047 178.247 177.300 -0.167 0.000 1.141 278 P CA 2.202 65.121 63.100 -0.302 0.000 0.774 278 P CB -0.092 31.541 31.700 -0.111 0.000 0.760 279 A N -1.622 121.076 122.820 -0.203 0.000 2.861 279 A HA -0.287 4.258 4.320 0.375 0.000 0.261 279 A C 1.089 178.640 177.584 -0.055 0.000 1.351 279 A CA 1.631 53.614 52.037 -0.090 0.000 0.904 279 A CB -2.501 16.485 19.000 -0.025 0.000 1.076 279 A HN 0.443 nan 8.150 nan 0.000 0.729 280 E N -1.278 118.883 120.200 -0.065 0.000 2.583 280 E HA 0.201 4.776 4.350 0.375 0.000 0.213 280 E C 0.146 176.721 176.600 -0.041 0.000 0.989 280 E CA -0.152 56.224 56.400 -0.040 0.000 0.991 280 E CB 0.277 29.959 29.700 -0.030 0.000 1.040 280 E HN 0.557 nan 8.360 nan 0.000 0.481 281 Q N 2.376 122.143 119.800 -0.056 0.000 2.350 281 Q HA -0.248 4.317 4.340 0.375 0.000 0.368 281 Q C 0.153 176.133 176.000 -0.034 0.000 1.287 281 Q CA 0.624 56.399 55.803 -0.047 0.000 1.157 281 Q CB -1.043 27.673 28.738 -0.036 0.000 1.372 281 Q HN 0.298 nan 8.270 nan 0.000 0.362 282 R N 0.000 120.479 120.500 -0.035 0.000 2.786 282 R HA 0.000 4.565 4.340 0.375 0.000 0.208 282 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 282 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535