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 1s2g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 0.654 121.048 120.400 -0.011 0.000 2.451 2 K HA 0.684 5.033 4.320 0.048 0.000 0.280 2 K C -0.032 176.567 176.600 -0.001 0.000 1.020 2 K CA 0.479 56.761 56.287 -0.007 0.000 1.008 2 K CB -0.229 32.267 32.500 -0.005 0.000 0.917 2 K HN 0.769 nan 8.250 nan 0.000 0.478 3 A N 1.747 124.569 122.820 0.003 0.000 2.340 3 A HA 0.468 4.817 4.320 0.048 0.000 0.268 3 A C 1.399 178.989 177.584 0.011 0.000 1.100 3 A CA -0.163 51.880 52.037 0.010 0.000 0.803 3 A CB 0.888 19.899 19.000 0.018 0.000 1.043 3 A HN 0.869 nan 8.150 nan 0.000 0.488 4 V N 1.146 121.067 119.914 0.012 0.000 2.719 4 V HA 0.197 4.345 4.120 0.048 0.000 0.252 4 V C 0.947 177.049 176.094 0.015 0.000 1.065 4 V CA 2.114 64.421 62.300 0.011 0.000 1.086 4 V CB -1.215 30.614 31.823 0.009 0.000 0.700 4 V HN 0.997 nan 8.190 nan 0.000 0.467 5 V N -1.675 118.251 119.914 0.019 0.000 3.147 5 V HA 0.687 4.836 4.120 0.048 0.000 0.306 5 V C -2.982 173.131 176.094 0.032 0.000 1.209 5 V CA -2.588 59.727 62.300 0.024 0.000 1.023 5 V CB 1.881 33.717 31.823 0.022 0.000 1.059 5 V HN -0.019 nan 8.190 nan 0.000 0.435 6 P HA 0.304 nan 4.420 nan 0.000 0.262 6 P C 0.302 177.637 177.300 0.058 0.000 1.182 6 P CA 0.655 63.787 63.100 0.054 0.000 0.761 6 P CB 0.725 32.458 31.700 0.056 0.000 0.795 7 T N 0.697 115.294 114.554 0.070 0.000 2.955 7 T HA 0.168 4.547 4.350 0.048 0.000 0.251 7 T C 0.913 175.671 174.700 0.095 0.000 1.002 7 T CA 0.093 62.236 62.100 0.071 0.000 0.970 7 T CB 0.101 69.005 68.868 0.061 0.000 1.091 7 T HN 0.516 nan 8.240 nan 0.000 0.495 8 G N 2.198 111.073 108.800 0.125 0.000 2.334 8 G HA2 0.340 4.328 3.960 0.048 0.000 0.261 8 G HA3 0.340 4.328 3.960 0.048 0.000 0.261 8 G C -0.562 174.388 174.900 0.084 0.000 1.257 8 G CA -0.065 45.122 45.100 0.146 0.000 0.935 8 G HN 0.266 nan 8.290 nan 0.000 0.480 9 K N 3.358 123.812 120.400 0.091 0.000 2.464 9 K HA 0.237 4.585 4.320 0.048 0.000 0.252 9 K C -0.362 176.286 176.600 0.080 0.000 1.000 9 K CA -0.726 55.629 56.287 0.113 0.000 0.951 9 K CB 1.527 34.103 32.500 0.127 0.000 1.183 9 K HN 0.291 nan 8.250 nan 0.000 0.445 10 I N 3.105 123.669 120.570 -0.009 0.000 2.395 10 I HA 0.099 4.297 4.170 0.048 0.000 0.289 10 I C -0.149 176.005 176.117 0.061 0.000 1.023 10 I CA -0.606 60.651 61.300 -0.073 0.000 1.350 10 I CB 0.225 38.043 38.000 -0.303 0.000 1.409 10 I HN 0.520 nan 8.210 nan 0.000 0.507 11 Y N 7.298 127.585 120.300 -0.022 0.000 2.434 11 Y HA 0.388 4.972 4.550 0.056 0.000 0.341 11 Y C -0.529 175.294 175.900 -0.129 0.000 0.965 11 Y CA -0.935 57.178 58.100 0.022 0.000 1.205 11 Y CB 1.159 39.627 38.460 0.013 0.000 1.121 11 Y HN 0.459 nan 8.280 nan 0.000 0.507 12 L N 7.313 128.247 121.223 -0.482 0.000 2.328 12 L HA 0.524 4.893 4.340 0.048 0.000 0.280 12 L C 0.338 176.940 176.870 -0.447 0.000 1.111 12 L CA -0.079 54.555 54.840 -0.342 0.000 0.909 12 L CB -0.176 41.840 42.059 -0.072 0.000 1.277 12 L HN 0.789 nan 8.230 nan 0.000 0.433 13 G N 2.660 111.088 108.800 -0.621 0.000 2.372 13 G HA2 0.523 4.511 3.960 0.048 0.000 0.283 13 G HA3 0.523 4.511 3.960 0.048 0.000 0.283 13 G C -0.801 174.188 174.900 0.148 0.000 1.177 13 G CA -0.041 44.891 45.100 -0.279 0.000 0.842 13 G HN 0.703 nan 8.290 nan 0.000 0.503 14 S N 2.289 118.160 115.700 0.285 0.000 2.580 14 S HA 0.585 5.084 4.470 0.048 0.000 0.281 14 S C -3.101 171.668 174.600 0.281 0.000 1.129 14 S CA -0.776 57.620 58.200 0.327 0.000 0.862 14 S CB 1.697 65.110 63.200 0.355 0.000 1.090 14 S HN 0.338 nan 8.310 nan 0.000 0.451 15 P HA 0.561 nan 4.420 nan 0.000 0.274 15 P C -1.106 176.004 177.300 -0.316 0.000 1.246 15 P CA -0.239 62.835 63.100 -0.043 0.000 0.795 15 P CB 0.275 31.945 31.700 -0.050 0.000 1.006 16 F N -0.091 118.976 119.950 -1.471 0.000 2.980 16 F HA 0.317 4.874 4.527 0.049 0.000 0.335 16 F C 0.288 174.859 175.800 -2.048 0.000 1.210 16 F CA -0.274 56.758 58.000 -1.613 0.000 0.986 16 F CB 0.112 37.999 39.000 -1.854 0.000 1.469 16 F HN 0.553 nan 8.300 nan 0.000 0.519 17 Y N -2.432 117.553 120.300 -0.525 0.000 2.884 17 Y HA -0.291 4.287 4.550 0.047 0.000 0.483 17 Y C 0.606 176.321 175.900 -0.309 0.000 1.209 17 Y CA 0.097 57.999 58.100 -0.331 0.000 2.681 17 Y CB -2.451 35.929 38.460 -0.134 0.000 0.894 17 Y HN 0.615 nan 8.280 nan 0.000 0.529 18 S N 3.159 118.713 115.700 -0.242 0.000 2.548 18 S HA 0.266 4.765 4.470 0.048 0.000 0.277 18 S C 1.257 175.714 174.600 -0.240 0.000 1.315 18 S CA 0.106 58.216 58.200 -0.151 0.000 1.050 18 S CB 0.326 63.461 63.200 -0.109 0.000 0.918 18 S HN 0.509 nan 8.310 nan 0.000 0.497 19 D N 2.666 122.967 120.400 -0.165 0.000 2.137 19 D HA -0.215 4.454 4.640 0.048 0.000 0.189 19 D C 2.041 178.234 176.300 -0.178 0.000 0.998 19 D CA 2.123 56.025 54.000 -0.164 0.000 0.839 19 D CB -0.230 40.507 40.800 -0.104 0.000 0.962 19 D HN 0.656 nan 8.370 nan 0.000 0.446 20 A N 0.330 123.061 122.820 -0.148 0.000 1.972 20 A HA -0.205 4.144 4.320 0.048 0.000 0.219 20 A C 2.271 179.724 177.584 -0.218 0.000 1.169 20 A CA 1.690 53.633 52.037 -0.157 0.000 0.635 20 A CB -0.571 18.356 19.000 -0.121 0.000 0.810 20 A HN 0.457 nan 8.150 nan 0.000 0.446 21 Q N -0.759 118.901 119.800 -0.232 0.000 2.119 21 Q HA -0.102 4.266 4.340 0.048 0.000 0.201 21 Q C 2.290 178.157 176.000 -0.221 0.000 0.972 21 Q CA 1.209 56.867 55.803 -0.242 0.000 0.847 21 Q CB -0.144 28.448 28.738 -0.243 0.000 0.903 21 Q HN 0.625 nan 8.270 nan 0.000 0.433 22 R N 0.720 121.009 120.500 -0.351 0.000 2.075 22 R HA -0.136 4.233 4.340 0.048 0.000 0.232 22 R C 2.234 178.445 176.300 -0.148 0.000 1.126 22 R CA 1.276 57.147 56.100 -0.382 0.000 0.963 22 R CB -0.154 29.765 30.300 -0.635 0.000 0.858 22 R HN 0.348 nan 8.270 nan 0.000 0.435 23 E N 1.304 121.408 120.200 -0.161 0.000 2.058 23 E HA -0.231 4.147 4.350 0.048 0.000 0.194 23 E C 1.951 178.509 176.600 -0.069 0.000 0.997 23 E CA 1.273 57.611 56.400 -0.102 0.000 0.801 23 E CB 0.105 29.745 29.700 -0.100 0.000 0.746 23 E HN 0.247 nan 8.360 nan 0.000 0.450 24 R N 0.261 120.675 120.500 -0.142 0.000 2.083 24 R HA -0.129 4.239 4.340 0.048 0.000 0.237 24 R C 2.541 178.857 176.300 0.027 0.000 1.137 24 R CA 1.374 57.384 56.100 -0.151 0.000 0.951 24 R CB -0.477 29.459 30.300 -0.607 0.000 0.851 24 R HN 0.217 nan 8.270 nan 0.000 0.434 25 A N 1.382 124.183 122.820 -0.032 0.000 1.883 25 A HA -0.186 4.163 4.320 0.048 0.000 0.217 25 A C 2.421 179.881 177.584 -0.207 0.000 1.186 25 A CA 1.911 53.876 52.037 -0.120 0.000 0.624 25 A CB -0.901 18.083 19.000 -0.026 0.000 0.822 25 A HN 0.428 nan 8.150 nan 0.000 0.444 26 A N -0.433 122.317 122.820 -0.118 0.000 1.908 26 A HA -0.209 4.140 4.320 0.048 0.000 0.218 26 A C 2.165 179.685 177.584 -0.107 0.000 1.181 26 A CA 2.149 54.114 52.037 -0.120 0.000 0.627 26 A CB -0.478 18.482 19.000 -0.067 0.000 0.818 26 A HN 0.574 nan 8.150 nan 0.000 0.445 27 K N -0.473 119.896 120.400 -0.052 0.000 2.097 27 K HA -0.019 4.330 4.320 0.048 0.000 0.205 27 K C 2.147 178.623 176.600 -0.206 0.000 1.050 27 K CA 1.045 57.268 56.287 -0.106 0.000 0.938 27 K CB -0.309 32.173 32.500 -0.029 0.000 0.718 27 K HN 0.369 nan 8.250 nan 0.000 0.442 28 A N 1.736 124.539 122.820 -0.027 0.000 1.883 28 A HA -0.208 4.141 4.320 0.048 0.000 0.217 28 A C 1.897 179.413 177.584 -0.115 0.000 1.186 28 A CA 1.773 53.813 52.037 0.005 0.000 0.624 28 A CB -0.405 18.707 19.000 0.188 0.000 0.822 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 K N -0.329 119.968 120.400 -0.172 0.000 2.032 29 K HA -0.201 4.148 4.320 0.048 0.000 0.209 29 K C 2.026 178.542 176.600 -0.140 0.000 1.048 29 K CA 1.776 57.951 56.287 -0.187 0.000 0.927 29 K CB -0.279 32.082 32.500 -0.233 0.000 0.712 29 K HN 0.645 nan 8.250 nan 0.000 0.441 30 E N 0.948 121.065 120.200 -0.138 0.000 2.049 30 E HA -0.215 4.163 4.350 0.048 0.000 0.198 30 E C 2.179 178.713 176.600 -0.109 0.000 1.007 30 E CA 1.249 57.580 56.400 -0.114 0.000 0.809 30 E CB -0.233 29.397 29.700 -0.117 0.000 0.749 30 E HN 0.217 nan 8.360 nan 0.000 0.450 31 L N 0.683 121.815 121.223 -0.152 0.000 2.012 31 L HA -0.250 4.118 4.340 0.048 0.000 0.210 31 L C 2.579 179.423 176.870 -0.042 0.000 1.073 31 L CA 1.118 55.882 54.840 -0.127 0.000 0.748 31 L CB -0.453 41.469 42.059 -0.228 0.000 0.891 31 L HN 0.187 nan 8.230 nan 0.000 0.431 32 L N -0.561 120.636 121.223 -0.042 0.000 2.046 32 L HA -0.182 4.186 4.340 0.048 0.000 0.208 32 L C 2.800 179.656 176.870 -0.023 0.000 1.077 32 L CA 1.098 55.929 54.840 -0.015 0.000 0.747 32 L CB -0.762 41.245 42.059 -0.087 0.000 0.896 32 L HN 0.244 nan 8.230 nan 0.000 0.432 33 A N -0.112 122.677 122.820 -0.051 0.000 2.131 33 A HA -0.186 4.163 4.320 0.048 0.000 0.220 33 A C 2.143 179.718 177.584 -0.015 0.000 1.158 33 A CA 1.418 53.431 52.037 -0.041 0.000 0.665 33 A CB -0.332 18.636 19.000 -0.054 0.000 0.795 33 A HN 0.370 nan 8.150 nan 0.000 0.460 34 K N -0.244 120.151 120.400 -0.008 0.000 2.404 34 K HA 0.046 4.394 4.320 0.048 0.000 0.194 34 K C 0.135 176.756 176.600 0.035 0.000 1.023 34 K CA -0.204 56.086 56.287 0.006 0.000 1.094 34 K CB 0.091 32.587 32.500 -0.006 0.000 0.841 34 K HN 0.286 nan 8.250 nan 0.000 0.523 35 N N 1.764 120.500 118.700 0.061 0.000 2.420 35 N HA 0.087 4.855 4.740 0.048 0.000 0.249 35 N C -2.223 173.343 175.510 0.094 0.000 1.033 35 N CA -1.882 51.233 53.050 0.110 0.000 0.944 35 N CB 1.535 40.152 38.487 0.217 0.000 1.113 35 N HN -0.158 nan 8.380 nan 0.000 0.502 36 P HA -0.073 nan 4.420 nan 0.000 0.225 36 P C 1.004 178.348 177.300 0.072 0.000 1.148 36 P CA 0.923 64.058 63.100 0.058 0.000 0.779 36 P CB 0.268 31.992 31.700 0.041 0.000 0.780 37 S N -1.790 113.976 115.700 0.109 0.000 2.528 37 S HA 0.085 4.584 4.470 0.048 0.000 0.219 37 S C 0.784 175.475 174.600 0.152 0.000 0.985 37 S CA -0.125 58.150 58.200 0.125 0.000 0.914 37 S CB -0.784 62.501 63.200 0.142 0.000 0.776 37 S HN 0.021 nan 8.310 nan 0.000 0.526 38 I N 1.800 122.451 120.570 0.135 0.000 2.371 38 I HA 0.374 4.573 4.170 0.048 0.000 0.290 38 I C 1.150 177.304 176.117 0.062 0.000 1.028 38 I CA -0.326 61.020 61.300 0.077 0.000 1.345 38 I CB 1.506 39.511 38.000 0.009 0.000 1.407 38 I HN 0.264 nan 8.210 nan 0.000 0.501 39 A N 5.729 128.594 122.820 0.075 0.000 2.085 39 A HA 0.114 4.463 4.320 0.048 0.000 0.208 39 A C 0.599 178.273 177.584 0.151 0.000 1.191 39 A CA 0.722 52.814 52.037 0.092 0.000 0.799 39 A CB 0.260 19.312 19.000 0.088 0.000 0.877 39 A HN 0.792 nan 8.150 nan 0.000 0.473 40 H N -1.157 117.918 119.070 0.007 0.000 3.112 40 H HA 0.487 5.071 4.556 0.047 0.000 0.347 40 H C -2.501 172.828 175.328 0.002 0.000 1.188 40 H CA -0.288 55.769 56.048 0.015 0.000 1.240 40 H CB 1.734 31.517 29.762 0.035 0.000 1.920 40 H HN -0.032 nan 8.280 nan 0.000 0.535 41 V N 5.526 125.049 119.914 -0.652 0.000 2.531 41 V HA 0.285 4.434 4.120 0.048 0.000 0.301 41 V C -0.695 175.101 176.094 -0.497 0.000 1.034 41 V CA -0.710 61.333 62.300 -0.428 0.000 0.865 41 V CB 1.637 33.288 31.823 -0.286 0.000 0.995 41 V HN 0.539 nan 8.190 nan 0.000 0.424 42 F N 6.047 125.818 119.950 -0.297 0.000 2.444 42 F HA 0.724 5.282 4.527 0.052 0.000 0.342 42 F C -1.152 174.558 175.800 -0.150 0.000 1.121 42 F CA -1.069 56.854 58.000 -0.128 0.000 0.997 42 F CB 1.356 40.411 39.000 0.092 0.000 1.130 42 F HN 0.431 nan 8.300 nan 0.000 0.454 43 F N 9.791 129.154 119.950 -0.978 0.000 2.427 43 F HA 0.491 5.046 4.527 0.047 0.000 0.348 43 F C -1.780 173.359 175.800 -1.102 0.000 1.125 43 F CA -2.966 54.540 58.000 -0.825 0.000 0.989 43 F CB 1.368 40.072 39.000 -0.494 0.000 1.165 43 F HN 0.341 nan 8.300 nan 0.000 0.442 44 P HA -0.222 nan 4.420 nan 0.000 0.217 44 P C 1.197 177.832 177.300 -1.109 0.000 1.148 44 P CA 1.716 64.164 63.100 -1.087 0.000 0.828 44 P CB -0.032 31.168 31.700 -0.834 0.000 0.783 45 F N -0.277 118.969 119.950 -1.173 0.000 2.789 45 F HA 0.035 4.591 4.527 0.049 0.000 0.300 45 F C 2.005 177.584 175.800 -0.369 0.000 1.132 45 F CA 0.186 57.733 58.000 -0.754 0.000 1.404 45 F CB -0.553 37.734 39.000 -1.187 0.000 1.114 45 F HN -0.179 nan 8.300 nan 0.000 0.584 46 D N 0.390 120.690 120.400 -0.166 0.000 2.127 46 D HA -0.115 4.554 4.640 0.048 0.000 0.206 46 D C 0.542 176.846 176.300 0.006 0.000 0.989 46 D CA 1.296 55.298 54.000 0.003 0.000 0.877 46 D CB -0.336 40.445 40.800 -0.032 0.000 1.042 46 D HN 0.125 nan 8.370 nan 0.000 0.455 47 D N -0.542 119.841 120.400 -0.028 0.000 2.332 47 D HA 0.537 5.205 4.640 0.048 0.000 0.252 47 D C 0.373 176.702 176.300 0.049 0.000 1.050 47 D CA -0.153 53.867 54.000 0.034 0.000 0.970 47 D CB 1.846 42.677 40.800 0.051 0.000 1.141 47 D HN 0.159 nan 8.370 nan 0.000 0.485 48 G N -0.408 108.457 108.800 0.108 0.000 2.680 48 G HA2 0.461 4.450 3.960 0.048 0.000 0.290 48 G HA3 0.461 4.450 3.960 0.048 0.000 0.290 48 G C -1.701 173.331 174.900 0.220 0.000 1.355 48 G CA -0.699 44.505 45.100 0.174 0.000 0.903 48 G HN 0.300 nan 8.290 nan 0.000 0.474 49 F N 1.169 121.189 119.950 0.115 0.000 2.394 49 F HA 0.622 5.179 4.527 0.050 0.000 0.340 49 F C 0.188 176.156 175.800 0.280 0.000 1.105 49 F CA -0.294 57.772 58.000 0.110 0.000 1.124 49 F CB 1.756 40.734 39.000 -0.037 0.000 1.145 49 F HN 0.284 nan 8.300 nan 0.000 0.505 50 T N 5.178 119.364 114.554 -0.614 0.000 2.772 50 T HA 0.131 4.509 4.350 0.048 0.000 0.288 50 T C -1.095 173.208 174.700 -0.661 0.000 0.994 50 T CA -0.507 61.367 62.100 -0.376 0.000 0.951 50 T CB 0.640 69.375 68.868 -0.222 0.000 0.933 50 T HN 0.475 nan 8.240 nan 0.000 0.447 51 D N 4.444 124.738 120.400 -0.176 0.000 2.393 51 D HA 0.274 4.942 4.640 0.048 0.000 0.232 51 D C -1.514 174.779 176.300 -0.013 0.000 1.192 51 D CA -2.443 51.566 54.000 0.015 0.000 0.882 51 D CB 1.418 42.416 40.800 0.329 0.000 1.038 51 D HN 0.107 nan 8.370 nan 0.000 0.499 52 P HA -0.113 nan 4.420 nan 0.000 0.220 52 P C 0.575 177.879 177.300 0.007 0.000 1.144 52 P CA 0.789 63.873 63.100 -0.026 0.000 0.800 52 P CB 0.285 31.971 31.700 -0.023 0.000 0.772 53 D N -0.455 119.967 120.400 0.038 0.000 2.336 53 D HA -0.007 4.662 4.640 0.048 0.000 0.228 53 D C -0.118 176.207 176.300 0.042 0.000 1.120 53 D CA 0.184 54.210 54.000 0.043 0.000 0.839 53 D CB -0.024 40.813 40.800 0.063 0.000 0.932 53 D HN 0.216 nan 8.370 nan 0.000 0.509 54 E N 0.171 120.389 120.200 0.030 0.000 2.101 54 E HA 0.272 4.651 4.350 0.048 0.000 0.260 54 E C 1.142 177.733 176.600 -0.015 0.000 0.897 54 E CA -0.283 56.125 56.400 0.014 0.000 0.744 54 E CB 1.009 30.718 29.700 0.016 0.000 1.140 54 E HN 0.072 nan 8.360 nan 0.000 0.419 55 K N 2.310 122.702 120.400 -0.014 0.000 1.980 55 K HA -0.226 4.122 4.320 0.048 0.000 0.231 55 K C 0.990 177.569 176.600 -0.034 0.000 1.018 55 K CA 2.119 58.394 56.287 -0.020 0.000 1.063 55 K CB -1.619 30.871 32.500 -0.017 0.000 0.731 55 K HN 0.621 nan 8.250 nan 0.000 0.456 56 N N 2.452 121.127 118.700 -0.041 0.000 2.817 56 N HA 0.494 5.262 4.740 0.048 0.000 0.234 56 N C -2.618 172.845 175.510 -0.079 0.000 1.066 56 N CA -1.295 51.724 53.050 -0.052 0.000 0.926 56 N CB 0.360 38.821 38.487 -0.043 0.000 1.176 56 N HN 0.461 nan 8.380 nan 0.000 0.506 57 P HA 0.238 nan 4.420 nan 0.000 0.256 57 P C 0.059 177.260 177.300 -0.165 0.000 1.173 57 P CA 0.547 63.543 63.100 -0.173 0.000 0.768 57 P CB 0.354 31.939 31.700 -0.193 0.000 0.758 58 E N 4.620 124.712 120.200 -0.180 0.000 2.035 58 E HA 0.234 4.612 4.350 0.048 0.000 0.271 58 E C 0.133 176.625 176.600 -0.180 0.000 0.953 58 E CA -0.656 55.658 56.400 -0.144 0.000 0.777 58 E CB -0.179 29.456 29.700 -0.108 0.000 1.104 58 E HN 0.521 nan 8.360 nan 0.000 0.408 59 I N 2.611 123.090 120.570 -0.152 0.000 2.705 59 I HA 0.310 4.509 4.170 0.048 0.000 0.291 59 I C 1.534 177.586 176.117 -0.109 0.000 1.146 59 I CA 1.493 62.712 61.300 -0.134 0.000 1.383 59 I CB -0.017 37.949 38.000 -0.058 0.000 1.454 59 I HN 0.900 nan 8.210 nan 0.000 0.581 60 G N 3.996 112.725 108.800 -0.119 0.000 2.211 60 G HA2 -0.150 3.838 3.960 0.048 0.000 0.201 60 G HA3 -0.150 3.838 3.960 0.048 0.000 0.201 60 G C 0.424 175.273 174.900 -0.085 0.000 0.997 60 G CA -0.329 44.711 45.100 -0.100 0.000 0.652 60 G HN 0.819 nan 8.290 nan 0.000 0.500 61 G N -0.385 108.355 108.800 -0.101 0.000 2.532 61 G HA2 0.580 4.568 3.960 0.048 0.000 0.291 61 G HA3 0.580 4.568 3.960 0.048 0.000 0.291 61 G C 1.250 176.106 174.900 -0.073 0.000 1.349 61 G CA 0.112 45.162 45.100 -0.083 0.000 1.038 61 G HN 0.729 nan 8.290 nan 0.000 0.518 62 I N -0.323 120.216 120.570 -0.053 0.000 2.068 62 I HA -0.128 4.071 4.170 0.048 0.000 0.238 62 I C 1.173 177.278 176.117 -0.020 0.000 1.046 62 I CA 1.329 62.612 61.300 -0.028 0.000 1.306 62 I CB -0.379 37.609 38.000 -0.020 0.000 1.023 62 I HN 0.632 nan 8.210 nan 0.000 0.399 63 R N 0.439 120.908 120.500 -0.052 0.000 1.094 63 R HA -0.100 4.269 4.340 0.048 0.000 0.425 63 R C 0.107 176.456 176.300 0.081 0.000 1.354 63 R CA 0.621 56.693 56.100 -0.046 0.000 1.170 63 R CB -2.170 28.075 30.300 -0.093 0.000 3.409 63 R HN 0.670 nan 8.270 nan 0.000 0.505 64 S N 1.538 117.307 115.700 0.115 0.000 2.573 64 S HA 0.173 4.672 4.470 0.048 0.000 0.277 64 S C 1.291 176.010 174.600 0.199 0.000 1.346 64 S CA -0.096 58.193 58.200 0.148 0.000 1.034 64 S CB 1.011 64.306 63.200 0.157 0.000 0.879 64 S HN 0.598 nan 8.310 nan 0.000 0.528 65 M N 2.550 122.222 119.600 0.121 0.000 2.159 65 M HA -0.021 4.488 4.480 0.048 0.000 0.263 65 M C 1.722 178.068 176.300 0.076 0.000 1.063 65 M CA 1.349 56.697 55.300 0.081 0.000 1.110 65 M CB -1.043 31.580 32.600 0.039 0.000 1.374 65 M HN 0.693 nan 8.290 nan 0.000 0.411 66 V N -1.199 118.781 119.914 0.111 0.000 2.295 66 V HA -0.295 3.854 4.120 0.048 0.000 0.246 66 V C 2.012 178.149 176.094 0.072 0.000 1.049 66 V CA 2.180 64.530 62.300 0.084 0.000 1.024 66 V CB -1.164 30.764 31.823 0.174 0.000 0.648 66 V HN 0.784 nan 8.190 nan 0.000 0.447 67 W N 1.202 122.567 121.300 0.108 0.000 2.355 67 W HA -0.167 4.524 4.660 0.052 0.000 0.309 67 W C 2.693 179.235 176.519 0.039 0.000 1.206 67 W CA 1.793 59.245 57.345 0.178 0.000 1.284 67 W CB -0.215 29.371 29.460 0.209 0.000 1.145 67 W HN 0.031 nan 8.180 nan 0.000 0.502 68 R N 0.186 120.774 120.500 0.146 0.000 2.080 68 R HA -0.191 4.177 4.340 0.048 0.000 0.236 68 R C 1.937 178.098 176.300 -0.232 0.000 1.137 68 R CA 1.994 58.044 56.100 -0.082 0.000 0.943 68 R CB -0.858 29.495 30.300 0.088 0.000 0.846 68 R HN 0.179 nan 8.270 nan 0.000 0.431 69 D N 0.429 120.734 120.400 -0.158 0.000 2.092 69 D HA -0.161 4.508 4.640 0.048 0.000 0.193 69 D C 1.878 178.032 176.300 -0.244 0.000 0.994 69 D CA 1.698 55.612 54.000 -0.144 0.000 0.828 69 D CB -0.324 40.405 40.800 -0.120 0.000 0.963 69 D HN 0.269 nan 8.370 nan 0.000 0.450 70 A N 0.509 123.056 122.820 -0.456 0.000 1.908 70 A HA -0.173 4.175 4.320 0.048 0.000 0.218 70 A C 2.399 179.676 177.584 -0.513 0.000 1.181 70 A CA 2.261 53.907 52.037 -0.652 0.000 0.627 70 A CB -0.856 17.248 19.000 -1.493 0.000 0.818 70 A HN 0.239 nan 8.150 nan 0.000 0.445 71 T N -1.741 112.442 114.554 -0.619 0.000 2.770 71 T HA -0.126 4.253 4.350 0.048 0.000 0.263 71 T C 1.833 176.330 174.700 -0.338 0.000 1.039 71 T CA 1.501 63.251 62.100 -0.582 0.000 1.142 71 T CB -0.465 67.723 68.868 -1.132 0.000 0.868 71 T HN 0.553 nan 8.240 nan 0.000 0.435 72 Y N 2.136 122.187 120.300 -0.415 0.000 2.128 72 Y HA -0.221 4.357 4.550 0.047 0.000 0.284 72 Y C 2.696 178.444 175.900 -0.253 0.000 1.154 72 Y CA 1.778 59.700 58.100 -0.296 0.000 1.149 72 Y CB -0.498 37.807 38.460 -0.259 0.000 0.976 72 Y HN 0.079 nan 8.280 nan 0.000 0.505 73 Q N 0.710 120.362 119.800 -0.247 0.000 2.119 73 Q HA -0.173 4.195 4.340 0.048 0.000 0.201 73 Q C 1.814 177.632 176.000 -0.304 0.000 0.972 73 Q CA 2.025 57.644 55.803 -0.306 0.000 0.847 73 Q CB -0.539 28.078 28.738 -0.201 0.000 0.903 73 Q HN 0.462 nan 8.270 nan 0.000 0.433 74 N N 0.687 119.241 118.700 -0.243 0.000 2.149 74 N HA -0.135 4.634 4.740 0.048 0.000 0.188 74 N C 0.972 176.367 175.510 -0.193 0.000 1.019 74 N CA 1.485 54.434 53.050 -0.167 0.000 0.857 74 N CB -0.256 38.209 38.487 -0.038 0.000 0.997 74 N HN 0.360 nan 8.380 nan 0.000 0.426 75 D N 0.520 120.813 120.400 -0.178 0.000 2.123 75 D HA -0.003 4.665 4.640 0.048 0.000 0.200 75 D C 2.165 178.231 176.300 -0.390 0.000 0.976 75 D CA 0.347 54.292 54.000 -0.092 0.000 0.831 75 D CB -0.249 40.500 40.800 -0.085 0.000 0.974 75 D HN 0.212 nan 8.370 nan 0.000 0.469 76 L N 0.610 121.495 121.223 -0.564 0.000 2.083 76 L HA -0.138 4.230 4.340 0.048 0.000 0.209 76 L C 2.377 178.985 176.870 -0.437 0.000 1.083 76 L CA 1.085 55.543 54.840 -0.637 0.000 0.752 76 L CB -0.651 40.995 42.059 -0.688 0.000 0.899 76 L HN 0.046 nan 8.230 nan 0.000 0.433 77 T N -0.287 114.038 114.554 -0.382 0.000 2.777 77 T HA -0.110 4.269 4.350 0.048 0.000 0.266 77 T C 1.828 176.288 174.700 -0.400 0.000 1.040 77 T CA 1.341 63.246 62.100 -0.326 0.000 1.141 77 T CB -0.409 68.283 68.868 -0.293 0.000 0.868 77 T HN 0.556 nan 8.240 nan 0.000 0.444 78 G N 1.108 109.548 108.800 -0.599 0.000 2.422 78 G HA2 -0.123 3.866 3.960 0.048 0.000 0.218 78 G HA3 -0.123 3.866 3.960 0.048 0.000 0.218 78 G C 1.533 176.275 174.900 -0.263 0.000 1.146 78 G CA 0.387 45.085 45.100 -0.670 0.000 0.769 78 G HN 0.477 nan 8.290 nan 0.000 0.547 79 I N 0.690 120.972 120.570 -0.481 0.000 2.252 79 I HA -0.160 4.038 4.170 0.048 0.000 0.245 79 I C 3.023 179.033 176.117 -0.177 0.000 1.102 79 I CA 1.261 62.281 61.300 -0.467 0.000 1.385 79 I CB -0.163 37.469 38.000 -0.612 0.000 1.064 79 I HN 0.300 nan 8.210 nan 0.000 0.414 80 S N 1.229 116.825 115.700 -0.172 0.000 2.356 80 S HA -0.174 4.325 4.470 0.048 0.000 0.223 80 S C 1.846 176.405 174.600 -0.068 0.000 1.032 80 S CA 1.647 59.797 58.200 -0.084 0.000 1.005 80 S CB -0.256 62.887 63.200 -0.094 0.000 0.867 80 S HN 0.411 nan 8.310 nan 0.000 0.449 81 N N 1.991 120.629 118.700 -0.103 0.000 2.244 81 N HA 0.102 4.871 4.740 0.048 0.000 0.183 81 N C 0.818 176.323 175.510 -0.008 0.000 1.016 81 N CA 0.850 53.857 53.050 -0.072 0.000 0.866 81 N CB -0.913 37.501 38.487 -0.122 0.000 0.980 81 N HN 0.533 nan 8.380 nan 0.000 0.430 82 A N 0.598 123.433 122.820 0.024 0.000 2.466 82 A HA 0.214 4.562 4.320 0.048 0.000 0.238 82 A C 1.410 179.046 177.584 0.087 0.000 1.074 82 A CA 0.411 52.505 52.037 0.095 0.000 0.774 82 A CB 0.179 19.276 19.000 0.162 0.000 1.015 82 A HN 0.396 nan 8.150 nan 0.000 0.498 83 T N -2.579 112.041 114.554 0.110 0.000 3.037 83 T HA 0.244 4.622 4.350 0.048 0.000 0.252 83 T C 0.635 175.428 174.700 0.156 0.000 1.073 83 T CA 0.670 62.840 62.100 0.117 0.000 1.091 83 T CB -1.209 67.733 68.868 0.122 0.000 0.935 83 T HN 1.611 nan 8.240 nan 0.000 0.488 84 C N -0.594 118.814 119.300 0.180 0.000 3.288 84 C HA 0.919 5.408 4.460 0.048 0.000 0.318 84 C C 0.040 175.165 174.990 0.224 0.000 1.356 84 C CA -0.863 58.293 59.018 0.229 0.000 1.359 84 C CB 1.312 29.248 27.740 0.327 0.000 1.688 84 C HN 0.532 nan 8.230 nan 0.000 0.467 85 G N 0.229 109.193 108.800 0.273 0.000 2.452 85 G HA2 0.670 4.658 3.960 0.048 0.000 0.324 85 G HA3 0.670 4.658 3.960 0.048 0.000 0.324 85 G C -1.463 173.520 174.900 0.137 0.000 1.214 85 G CA -0.562 44.670 45.100 0.220 0.000 0.947 85 G HN 1.215 nan 8.290 nan 0.000 0.478 86 V N 2.027 121.853 119.914 -0.147 0.000 2.407 86 V HA 0.460 4.608 4.120 0.048 0.000 0.291 86 V C -1.125 174.821 176.094 -0.246 0.000 1.018 86 V CA -0.614 61.670 62.300 -0.026 0.000 0.842 86 V CB 0.958 32.791 31.823 0.016 0.000 0.996 86 V HN 0.596 nan 8.190 nan 0.000 0.426 87 F N 4.955 125.021 119.950 0.192 0.000 2.402 87 F HA 0.518 5.071 4.527 0.044 0.000 0.355 87 F C -0.100 175.866 175.800 0.277 0.000 1.123 87 F CA -0.840 57.305 58.000 0.241 0.000 1.021 87 F CB 1.652 40.802 39.000 0.251 0.000 1.160 87 F HN 0.218 nan 8.300 nan 0.000 0.451 88 L N 5.281 126.751 121.223 0.412 0.000 2.448 88 L HA 0.062 4.431 4.340 0.048 0.000 0.278 88 L C -0.596 176.566 176.870 0.485 0.000 1.201 88 L CA -0.312 54.798 54.840 0.450 0.000 1.036 88 L CB -1.405 40.817 42.059 0.271 0.000 1.325 88 L HN 0.420 nan 8.230 nan 0.000 0.441 89 Y N 2.209 122.712 120.300 0.338 0.000 2.452 89 Y HA 0.137 4.716 4.550 0.049 0.000 0.348 89 Y C 0.694 176.741 175.900 0.246 0.000 0.985 89 Y CA -0.384 57.864 58.100 0.247 0.000 1.214 89 Y CB 0.431 38.978 38.460 0.146 0.000 1.136 89 Y HN 0.464 nan 8.280 nan 0.000 0.523 90 D N 6.294 126.655 120.400 -0.064 0.000 2.336 90 D HA 0.032 4.701 4.640 0.048 0.000 0.249 90 D C 0.587 176.833 176.300 -0.090 0.000 1.213 90 D CA -0.015 53.973 54.000 -0.020 0.000 0.870 90 D CB 0.883 41.647 40.800 -0.060 0.000 1.076 90 D HN 0.602 nan 8.370 nan 0.000 0.483 91 M N 2.329 121.975 119.600 0.077 0.000 2.595 91 M HA -0.019 4.490 4.480 0.048 0.000 0.248 91 M C 0.644 176.991 176.300 0.078 0.000 1.119 91 M CA 0.440 55.804 55.300 0.106 0.000 1.079 91 M CB -0.119 32.594 32.600 0.188 0.000 1.472 91 M HN 0.313 nan 8.290 nan 0.000 0.501 92 D N 0.792 121.230 120.400 0.063 0.000 2.259 92 D HA 0.004 4.672 4.640 0.048 0.000 0.216 92 D C 0.772 177.077 176.300 0.009 0.000 0.961 92 D CA 0.677 54.702 54.000 0.042 0.000 0.878 92 D CB 0.202 41.056 40.800 0.091 0.000 1.009 92 D HN 0.490 nan 8.370 nan 0.000 0.490 93 Q N 1.245 121.045 119.800 -0.000 0.000 2.558 93 Q HA 0.414 4.782 4.340 0.048 0.000 0.252 93 Q C -0.532 175.442 176.000 -0.043 0.000 1.015 93 Q CA -0.379 55.419 55.803 -0.008 0.000 0.720 93 Q CB 1.033 29.777 28.738 0.010 0.000 1.215 93 Q HN 0.029 nan 8.270 nan 0.000 0.500 94 L N 2.215 123.407 121.223 -0.051 0.000 2.578 94 L HA 0.051 4.419 4.340 0.048 0.000 0.279 94 L C 0.098 176.931 176.870 -0.062 0.000 1.227 94 L CA 0.361 55.138 54.840 -0.106 0.000 0.900 94 L CB 0.080 42.129 42.059 -0.017 0.000 1.144 94 L HN 0.648 nan 8.230 nan 0.000 0.496 95 D N 1.986 122.315 120.400 -0.118 0.000 2.392 95 D HA 0.079 4.747 4.640 0.048 0.000 0.228 95 D C 0.704 177.066 176.300 0.105 0.000 1.074 95 D CA -0.598 53.417 54.000 0.026 0.000 0.838 95 D CB 1.067 41.899 40.800 0.053 0.000 1.067 95 D HN 0.494 nan 8.370 nan 0.000 0.511 96 D N 2.214 122.693 120.400 0.131 0.000 2.264 96 D HA -0.078 4.591 4.640 0.048 0.000 0.208 96 D C 1.866 178.302 176.300 0.227 0.000 0.966 96 D CA 0.822 54.925 54.000 0.172 0.000 0.864 96 D CB -0.545 40.338 40.800 0.138 0.000 0.933 96 D HN 0.506 nan 8.370 nan 0.000 0.499 97 G N 0.363 109.292 108.800 0.216 0.000 2.421 97 G HA2 -0.249 3.739 3.960 0.048 0.000 0.216 97 G HA3 -0.249 3.739 3.960 0.048 0.000 0.216 97 G C 1.840 176.949 174.900 0.348 0.000 1.171 97 G CA 0.987 46.231 45.100 0.241 0.000 0.775 97 G HN 0.345 nan 8.290 nan 0.000 0.543 98 S N 1.000 116.912 115.700 0.353 0.000 2.368 98 S HA -0.012 4.487 4.470 0.048 0.000 0.225 98 S C 2.785 177.533 174.600 0.246 0.000 1.030 98 S CA 1.212 59.668 58.200 0.426 0.000 0.999 98 S CB -0.381 63.111 63.200 0.487 0.000 0.844 98 S HN 0.577 nan 8.310 nan 0.000 0.459 99 A N 0.734 123.725 122.820 0.285 0.000 1.933 99 A HA -0.077 4.271 4.320 0.048 0.000 0.218 99 A C 1.876 179.543 177.584 0.139 0.000 1.175 99 A CA 1.351 53.501 52.037 0.188 0.000 0.628 99 A CB -0.827 18.319 19.000 0.244 0.000 0.814 99 A HN 0.526 nan 8.150 nan 0.000 0.444 100 F N 1.070 121.076 119.950 0.093 0.000 2.075 100 F HA -0.191 4.371 4.527 0.057 0.000 0.297 100 F C 2.225 178.091 175.800 0.110 0.000 1.113 100 F CA 2.314 60.381 58.000 0.110 0.000 1.218 100 F CB -0.248 38.837 39.000 0.142 0.000 0.984 100 F HN 0.361 nan 8.300 nan 0.000 0.472 101 E N 0.501 120.915 120.200 0.358 0.000 2.110 101 E HA -0.212 4.167 4.350 0.048 0.000 0.193 101 E C 2.331 178.947 176.600 0.026 0.000 0.988 101 E CA 1.624 58.179 56.400 0.258 0.000 0.804 101 E CB -0.279 29.746 29.700 0.541 0.000 0.745 101 E HN 0.527 nan 8.360 nan 0.000 0.458 102 I N 0.977 121.363 120.570 -0.306 0.000 2.179 102 I HA -0.181 4.017 4.170 0.048 0.000 0.242 102 I C 2.595 178.603 176.117 -0.182 0.000 1.088 102 I CA 1.222 62.259 61.300 -0.439 0.000 1.357 102 I CB -0.600 37.051 38.000 -0.582 0.000 1.051 102 I HN 0.164 nan 8.210 nan 0.000 0.409 103 G N 0.425 109.128 108.800 -0.162 0.000 2.418 103 G HA2 -0.294 3.695 3.960 0.048 0.000 0.217 103 G HA3 -0.294 3.695 3.960 0.048 0.000 0.217 103 G C 1.654 176.448 174.900 -0.177 0.000 1.158 103 G CA 0.429 45.428 45.100 -0.167 0.000 0.771 103 G HN 0.293 nan 8.290 nan 0.000 0.545 104 F N 0.912 120.658 119.950 -0.340 0.000 2.102 104 F HA -0.017 4.559 4.527 0.081 0.000 0.298 104 F C 2.878 178.561 175.800 -0.195 0.000 1.105 104 F CA 1.654 59.467 58.000 -0.312 0.000 1.239 104 F CB -0.005 38.790 39.000 -0.341 0.000 0.991 104 F HN 0.038 nan 8.300 nan 0.000 0.474 105 M N -0.636 119.041 119.600 0.128 0.000 2.175 105 M HA -0.177 4.332 4.480 0.048 0.000 0.264 105 M C 2.122 178.410 176.300 -0.020 0.000 1.063 105 M CA 1.221 56.578 55.300 0.094 0.000 1.119 105 M CB -0.350 32.359 32.600 0.182 0.000 1.377 105 M HN -0.018 nan 8.290 nan 0.000 0.415 106 R N 0.271 120.730 120.500 -0.068 0.000 2.115 106 R HA 0.024 4.393 4.340 0.048 0.000 0.230 106 R C 2.136 178.296 176.300 -0.234 0.000 1.111 106 R CA 1.413 57.451 56.100 -0.103 0.000 0.976 106 R CB -1.098 29.145 30.300 -0.096 0.000 0.870 106 R HN 0.385 nan 8.270 nan 0.000 0.445 107 A N 0.507 123.148 122.820 -0.298 0.000 2.067 107 A HA -0.043 4.306 4.320 0.048 0.000 0.219 107 A C 1.955 179.220 177.584 -0.532 0.000 1.158 107 A CA 0.971 52.754 52.037 -0.423 0.000 0.661 107 A CB -0.292 18.449 19.000 -0.432 0.000 0.801 107 A HN 0.190 nan 8.150 nan 0.000 0.452 108 M N -1.379 118.000 119.600 -0.370 0.000 2.561 108 M HA 0.090 4.599 4.480 0.048 0.000 0.238 108 M C 0.017 176.253 176.300 -0.106 0.000 1.131 108 M CA 0.220 55.378 55.300 -0.235 0.000 1.046 108 M CB -0.096 32.444 32.600 -0.101 0.000 1.532 108 M HN 0.541 nan 8.290 nan 0.000 0.497 109 H N -1.119 117.927 119.070 -0.041 0.000 3.080 109 H HA -0.120 4.403 4.556 -0.054 0.000 0.254 109 H C -0.298 175.039 175.328 0.015 0.000 1.179 109 H CA 0.709 56.747 56.048 -0.016 0.000 1.144 109 H CB -1.808 27.944 29.762 -0.018 0.000 1.261 109 H HN 0.440 nan 8.280 nan 0.000 0.333 110 K N 2.091 122.551 120.400 0.101 0.000 2.144 110 K HA 0.260 4.608 4.320 0.048 0.000 0.270 110 K C -2.004 174.674 176.600 0.130 0.000 1.005 110 K CA -1.435 54.923 56.287 0.118 0.000 0.932 110 K CB 1.015 33.583 32.500 0.115 0.000 1.021 110 K HN -0.010 nan 8.250 nan 0.000 0.462 111 P HA 0.044 nan 4.420 nan 0.000 0.271 111 P C -0.751 176.672 177.300 0.205 0.000 1.218 111 P CA -0.228 62.970 63.100 0.164 0.000 0.780 111 P CB 0.800 32.612 31.700 0.187 0.000 0.901 112 V N 4.467 124.491 119.914 0.184 0.000 2.483 112 V HA 0.248 4.396 4.120 0.048 0.000 0.297 112 V C 0.229 176.440 176.094 0.194 0.000 1.027 112 V CA -0.675 61.772 62.300 0.245 0.000 0.855 112 V CB 1.720 33.650 31.823 0.178 0.000 0.995 112 V HN 0.382 nan 8.190 nan 0.000 0.424 113 I N 5.736 126.451 120.570 0.240 0.000 2.297 113 I HA 0.334 4.532 4.170 0.048 0.000 0.291 113 I C -0.182 176.031 176.117 0.161 0.000 1.033 113 I CA -0.436 60.936 61.300 0.120 0.000 1.253 113 I CB 1.246 39.291 38.000 0.075 0.000 1.396 113 I HN 0.421 nan 8.210 nan 0.000 0.476 114 L N 8.367 129.624 121.223 0.056 0.000 2.292 114 L HA 0.390 4.758 4.340 0.048 0.000 0.284 114 L C -0.189 176.682 176.870 0.002 0.000 1.065 114 L CA -0.024 54.835 54.840 0.031 0.000 0.806 114 L CB 1.337 43.322 42.059 -0.124 0.000 1.175 114 L HN 0.322 nan 8.230 nan 0.000 0.431 115 V N 7.342 127.287 119.914 0.053 0.000 2.266 115 V HA 0.350 4.499 4.120 0.048 0.000 0.266 115 V C -2.181 173.795 176.094 -0.196 0.000 1.036 115 V CA -1.281 60.956 62.300 -0.106 0.000 0.828 115 V CB 0.738 32.549 31.823 -0.021 0.000 1.081 115 V HN 0.695 nan 8.190 nan 0.000 0.449 116 P HA 0.348 nan 4.420 nan 0.000 0.275 116 P C -1.090 175.988 177.300 -0.371 0.000 1.227 116 P CA 0.018 63.067 63.100 -0.085 0.000 0.781 116 P CB 0.913 32.608 31.700 -0.008 0.000 0.906 117 F N 0.474 120.459 119.950 0.058 0.000 2.556 117 F HA 0.523 5.078 4.527 0.047 0.000 0.314 117 F C 0.632 176.463 175.800 0.052 0.000 1.106 117 F CA -0.296 57.710 58.000 0.010 0.000 0.911 117 F CB 2.554 41.523 39.000 -0.052 0.000 1.190 117 F HN 0.175 nan 8.300 nan 0.000 0.448 118 T N 0.671 115.372 114.554 0.244 0.000 2.956 118 T HA 0.538 4.917 4.350 0.048 0.000 0.312 118 T C 0.016 174.819 174.700 0.172 0.000 1.151 118 T CA 0.153 62.375 62.100 0.202 0.000 1.024 118 T CB 1.648 70.627 68.868 0.184 0.000 1.140 118 T HN 0.809 nan 8.240 nan 0.000 0.473 119 E N 1.904 122.213 120.200 0.182 0.000 2.474 119 E HA 0.182 4.561 4.350 0.048 0.000 0.195 119 E C -0.053 176.463 176.600 -0.140 0.000 1.039 119 E CA 0.366 56.786 56.400 0.034 0.000 0.881 119 E CB -0.156 29.542 29.700 -0.004 0.000 0.970 119 E HN 0.820 nan 8.360 nan 0.000 0.486 120 H N -0.322 118.778 119.070 0.050 0.000 2.336 120 H HA 0.302 4.887 4.556 0.047 0.000 0.230 120 H C -2.086 173.267 175.328 0.042 0.000 1.426 120 H CA -2.191 53.881 56.048 0.041 0.000 1.359 120 H CB 1.322 31.107 29.762 0.039 0.000 1.555 120 H HN 0.131 nan 8.280 nan 0.000 0.512 121 P HA -0.206 nan 4.420 nan 0.000 0.221 121 P C 1.634 178.967 177.300 0.055 0.000 1.145 121 P CA 1.041 64.181 63.100 0.067 0.000 0.795 121 P CB 0.507 32.229 31.700 0.038 0.000 0.775 122 E N 0.354 120.594 120.200 0.065 0.000 2.216 122 E HA -0.066 4.312 4.350 0.048 0.000 0.192 122 E C 0.385 177.019 176.600 0.057 0.000 0.988 122 E CA 0.713 57.144 56.400 0.050 0.000 0.834 122 E CB -0.425 29.304 29.700 0.049 0.000 0.772 122 E HN 0.207 nan 8.360 nan 0.000 0.479 123 K N 1.603 122.056 120.400 0.088 0.000 2.230 123 K HA 0.019 4.368 4.320 0.048 0.000 0.253 123 K C 0.453 177.084 176.600 0.051 0.000 1.008 123 K CA -0.185 56.144 56.287 0.071 0.000 0.910 123 K CB 0.535 33.083 32.500 0.080 0.000 0.994 123 K HN 0.150 nan 8.250 nan 0.000 0.495 124 E N 2.041 122.268 120.200 0.045 0.000 2.502 124 E HA -0.118 4.260 4.350 0.048 0.000 0.261 124 E C -0.932 175.702 176.600 0.056 0.000 0.974 124 E CA 0.409 56.833 56.400 0.040 0.000 0.936 124 E CB 0.526 30.257 29.700 0.051 0.000 0.926 124 E HN 0.215 nan 8.360 nan 0.000 0.459 125 K N 4.437 124.843 120.400 0.010 0.000 2.267 125 K HA 0.261 4.610 4.320 0.048 0.000 0.282 125 K C -0.480 176.217 176.600 0.162 0.000 1.078 125 K CA -0.174 56.113 56.287 -0.001 0.000 0.903 125 K CB 1.009 33.289 32.500 -0.367 0.000 1.111 125 K HN 0.340 nan 8.250 nan 0.000 0.475 126 K N 2.769 123.368 120.400 0.331 0.000 2.477 126 K HA 0.517 4.866 4.320 0.048 0.000 0.255 126 K C -1.099 175.653 176.600 0.253 0.000 0.952 126 K CA -0.846 55.615 56.287 0.290 0.000 0.826 126 K CB 2.471 35.131 32.500 0.267 0.000 1.331 126 K HN 0.402 nan 8.250 nan 0.000 0.437 127 M N 1.920 121.533 119.600 0.021 0.000 2.413 127 M HA 0.231 4.740 4.480 0.048 0.000 0.287 127 M C -1.568 174.498 176.300 -0.390 0.000 1.186 127 M CA -0.699 54.523 55.300 -0.131 0.000 0.927 127 M CB 2.281 34.700 32.600 -0.302 0.000 1.715 127 M HN 0.669 nan 8.290 nan 0.000 0.478 128 N N 1.924 120.469 118.700 -0.259 0.000 2.458 128 N HA 0.046 4.815 4.740 0.048 0.000 0.258 128 N C 0.797 176.146 175.510 -0.268 0.000 1.219 128 N CA -0.127 52.726 53.050 -0.327 0.000 0.902 128 N CB 0.878 39.421 38.487 0.094 0.000 1.076 128 N HN 0.699 nan 8.380 nan 0.000 0.455 129 L N 4.331 125.393 121.223 -0.267 0.000 2.043 129 L HA -0.216 4.153 4.340 0.048 0.000 0.212 129 L C 1.694 178.496 176.870 -0.113 0.000 1.075 129 L CA 1.762 56.504 54.840 -0.164 0.000 0.752 129 L CB -0.363 41.630 42.059 -0.111 0.000 0.891 129 L HN 0.750 nan 8.230 nan 0.000 0.432 130 M N -0.875 118.677 119.600 -0.079 0.000 2.149 130 M HA -0.184 4.325 4.480 0.048 0.000 0.261 130 M C 2.245 178.480 176.300 -0.108 0.000 1.064 130 M CA 1.456 56.714 55.300 -0.071 0.000 1.102 130 M CB -1.272 31.306 32.600 -0.037 0.000 1.369 130 M HN 0.259 nan 8.290 nan 0.000 0.408 131 I N 0.199 120.688 120.570 -0.134 0.000 2.277 131 I HA -0.088 4.110 4.170 0.048 0.000 0.243 131 I C 2.590 178.574 176.117 -0.222 0.000 1.094 131 I CA 1.242 62.413 61.300 -0.216 0.000 1.393 131 I CB -1.756 36.078 38.000 -0.277 0.000 1.078 131 I HN 0.167 nan 8.210 nan 0.000 0.417 132 A N -0.204 122.494 122.820 -0.204 0.000 2.019 132 A HA -0.233 4.115 4.320 0.048 0.000 0.219 132 A C 2.244 179.754 177.584 -0.124 0.000 1.164 132 A CA 1.688 53.615 52.037 -0.184 0.000 0.644 132 A CB -0.395 18.505 19.000 -0.167 0.000 0.805 132 A HN 0.399 nan 8.150 nan 0.000 0.449 133 Q N -1.244 118.492 119.800 -0.107 0.000 2.324 133 Q HA 0.181 4.549 4.340 0.048 0.000 0.207 133 Q C 2.015 177.972 176.000 -0.071 0.000 0.928 133 Q CA 1.175 56.933 55.803 -0.074 0.000 0.890 133 Q CB -0.528 28.174 28.738 -0.061 0.000 1.001 133 Q HN 0.492 nan 8.270 nan 0.000 0.517 134 G N -0.230 108.515 108.800 -0.092 0.000 2.402 134 G HA2 -0.099 3.890 3.960 0.048 0.000 0.216 134 G HA3 -0.099 3.890 3.960 0.048 0.000 0.216 134 G C 0.354 175.207 174.900 -0.079 0.000 1.162 134 G CA 0.423 45.470 45.100 -0.088 0.000 0.777 134 G HN 0.204 nan 8.290 nan 0.000 0.539 135 V N 1.446 121.295 119.914 -0.108 0.000 2.788 135 V HA 0.160 4.308 4.120 0.048 0.000 0.307 135 V C 1.878 177.951 176.094 -0.035 0.000 1.069 135 V CA 1.255 63.505 62.300 -0.083 0.000 1.173 135 V CB 1.397 33.138 31.823 -0.136 0.000 0.925 135 V HN 0.533 nan 8.190 nan 0.000 0.492 136 T N -0.316 114.243 114.554 0.008 0.000 3.015 136 T HA 0.137 4.516 4.350 0.048 0.000 0.250 136 T C 0.567 175.287 174.700 0.034 0.000 1.057 136 T CA 0.255 62.373 62.100 0.030 0.000 1.066 136 T CB 0.338 69.244 68.868 0.064 0.000 0.959 136 T HN 0.606 nan 8.240 nan 0.000 0.488 137 T N 1.712 116.280 114.554 0.023 0.000 3.071 137 T HA 0.593 4.971 4.350 0.048 0.000 0.311 137 T C -1.432 173.242 174.700 -0.043 0.000 1.042 137 T CA -0.607 61.494 62.100 0.002 0.000 1.028 137 T CB 2.107 70.977 68.868 0.003 0.000 1.068 137 T HN 0.407 nan 8.240 nan 0.000 0.451 138 I N 4.010 124.553 120.570 -0.044 0.000 2.404 138 I HA 0.659 4.857 4.170 0.048 0.000 0.293 138 I C -1.334 174.746 176.117 -0.061 0.000 0.992 138 I CA -1.244 60.021 61.300 -0.057 0.000 1.149 138 I CB 0.696 38.670 38.000 -0.043 0.000 1.315 138 I HN 0.652 nan 8.210 nan 0.000 0.446 139 I N 6.523 127.045 120.570 -0.080 0.000 2.493 139 I HA 0.187 4.386 4.170 0.048 0.000 0.279 139 I C -0.808 175.246 176.117 -0.104 0.000 1.045 139 I CA -0.615 60.640 61.300 -0.075 0.000 1.106 139 I CB 1.504 39.452 38.000 -0.088 0.000 1.216 139 I HN 0.559 nan 8.210 nan 0.000 0.459 140 D N 4.611 124.961 120.400 -0.084 0.000 2.502 140 D HA 0.015 4.684 4.640 0.048 0.000 0.249 140 D C 1.476 177.599 176.300 -0.296 0.000 1.188 140 D CA 0.801 54.715 54.000 -0.144 0.000 0.890 140 D CB 1.276 42.042 40.800 -0.057 0.000 1.140 140 D HN 0.692 nan 8.370 nan 0.000 0.505 141 G N 3.979 112.359 108.800 -0.701 0.000 2.432 141 G HA2 -0.280 3.708 3.960 0.048 0.000 0.219 141 G HA3 -0.280 3.708 3.960 0.048 0.000 0.219 141 G C 1.418 175.939 174.900 -0.633 0.000 1.135 141 G CA 0.166 44.435 45.100 -1.386 0.000 0.767 141 G HN 0.514 nan 8.290 nan 0.000 0.550 142 N N -0.073 118.419 118.700 -0.348 0.000 2.270 142 N HA -0.046 4.723 4.740 0.048 0.000 0.181 142 N C 1.801 177.328 175.510 0.028 0.000 1.016 142 N CA 1.448 54.480 53.050 -0.031 0.000 0.870 142 N CB 0.086 38.574 38.487 0.002 0.000 0.979 142 N HN 0.242 nan 8.380 nan 0.000 0.431 143 T N -0.004 114.549 114.554 -0.002 0.000 2.964 143 T HA 0.159 4.538 4.350 0.048 0.000 0.249 143 T C 0.598 175.332 174.700 0.057 0.000 1.000 143 T CA 0.138 62.258 62.100 0.034 0.000 0.992 143 T CB 0.665 69.541 68.868 0.014 0.000 1.087 143 T HN 0.213 nan 8.240 nan 0.000 0.489 144 E N 0.358 120.590 120.200 0.053 0.000 2.887 144 E HA 0.260 4.638 4.350 0.048 0.000 0.206 144 E C 0.479 177.182 176.600 0.171 0.000 0.983 144 E CA -0.314 56.136 56.400 0.083 0.000 1.141 144 E CB 0.197 29.922 29.700 0.043 0.000 1.061 144 E HN 0.108 nan 8.360 nan 0.000 0.468 145 F N 2.892 122.848 119.950 0.010 0.000 2.115 145 F HA -0.308 4.247 4.527 0.047 0.000 0.300 145 F C 2.438 178.278 175.800 0.066 0.000 1.092 145 F CA 2.272 60.306 58.000 0.057 0.000 1.245 145 F CB -0.710 38.378 39.000 0.146 0.000 0.995 145 F HN 0.283 nan 8.300 nan 0.000 0.481 146 E N 0.452 120.750 120.200 0.163 0.000 2.171 146 E HA -0.283 4.096 4.350 0.048 0.000 0.197 146 E C 2.094 178.727 176.600 0.056 0.000 0.997 146 E CA 1.833 58.250 56.400 0.027 0.000 0.810 146 E CB -1.042 28.678 29.700 0.033 0.000 0.738 146 E HN 0.594 nan 8.360 nan 0.000 0.467 147 K N -0.347 120.113 120.400 0.099 0.000 2.218 147 K HA -0.023 4.326 4.320 0.048 0.000 0.205 147 K C 2.207 178.886 176.600 0.132 0.000 1.046 147 K CA 1.174 57.521 56.287 0.099 0.000 0.933 147 K CB -0.344 32.207 32.500 0.085 0.000 0.728 147 K HN 0.374 nan 8.250 nan 0.000 0.454 148 L N 0.285 121.604 121.223 0.159 0.000 2.263 148 L HA -0.222 4.146 4.340 0.048 0.000 0.216 148 L C 2.357 179.382 176.870 0.258 0.000 1.111 148 L CA 0.884 55.871 54.840 0.246 0.000 0.773 148 L CB -0.521 41.688 42.059 0.249 0.000 0.906 148 L HN 0.252 nan 8.230 nan 0.000 0.439 149 A N -0.839 122.062 122.820 0.136 0.000 2.021 149 A HA -0.111 4.238 4.320 0.048 0.000 0.216 149 A C 1.751 179.405 177.584 0.117 0.000 1.163 149 A CA 1.187 53.288 52.037 0.106 0.000 0.676 149 A CB -0.068 18.952 19.000 0.034 0.000 0.818 149 A HN 0.361 nan 8.150 nan 0.000 0.453 150 D N -2.321 118.146 120.400 0.111 0.000 2.380 150 D HA 0.059 4.728 4.640 0.048 0.000 0.212 150 D C 0.059 176.393 176.300 0.057 0.000 1.021 150 D CA -0.110 53.934 54.000 0.075 0.000 0.884 150 D CB -0.297 40.535 40.800 0.053 0.000 1.001 150 D HN 0.397 nan 8.370 nan 0.000 0.506 151 Y N 2.991 123.237 120.300 -0.089 0.000 2.881 151 Y HA -0.106 4.471 4.550 0.045 0.000 0.335 151 Y C 0.590 176.285 175.900 -0.342 0.000 1.263 151 Y CA -0.253 57.679 58.100 -0.279 0.000 1.572 151 Y CB 0.068 38.227 38.460 -0.501 0.000 1.237 151 Y HN -0.226 nan 8.280 nan 0.000 0.568 152 N N 6.029 124.288 118.700 -0.734 0.000 2.402 152 N HA -0.024 4.745 4.740 0.048 0.000 0.259 152 N C -0.220 174.930 175.510 -0.599 0.000 1.167 152 N CA 0.247 53.006 53.050 -0.485 0.000 0.949 152 N CB -0.392 37.884 38.487 -0.351 0.000 1.212 152 N HN 0.598 nan 8.380 nan 0.000 0.493 153 F N 1.511 121.400 119.950 -0.101 0.000 2.802 153 F HA 0.143 4.697 4.527 0.045 0.000 0.300 153 F C 1.720 177.525 175.800 0.009 0.000 1.168 153 F CA 0.054 58.069 58.000 0.025 0.000 1.433 153 F CB 0.061 39.141 39.000 0.134 0.000 1.115 153 F HN 0.493 nan 8.300 nan 0.000 0.582 154 N N 0.258 119.009 118.700 0.085 0.000 2.409 154 N HA -0.077 4.692 4.740 0.048 0.000 0.179 154 N C 1.124 176.649 175.510 0.025 0.000 1.032 154 N CA 1.056 54.144 53.050 0.062 0.000 0.898 154 N CB 0.034 38.536 38.487 0.026 0.000 0.971 154 N HN 0.483 nan 8.380 nan 0.000 0.441 155 E N -1.002 119.175 120.200 -0.039 0.000 2.568 155 E HA 0.177 4.555 4.350 0.048 0.000 0.220 155 E C -0.148 176.422 176.600 -0.051 0.000 0.869 155 E CA -0.055 56.318 56.400 -0.045 0.000 1.268 155 E CB 0.482 30.137 29.700 -0.076 0.000 1.252 155 E HN 0.040 nan 8.360 nan 0.000 0.606 156 C N 3.555 122.770 119.300 -0.141 0.000 3.514 156 C HA -0.088 4.401 4.460 0.048 0.000 0.286 156 C C -1.993 173.015 174.990 0.030 0.000 1.302 156 C CA -0.549 58.446 59.018 -0.039 0.000 2.239 156 C CB -2.309 25.573 27.740 0.236 0.000 1.429 156 C HN 0.370 nan 8.230 nan 0.000 0.565 157 P HA 0.233 nan 4.420 nan 0.000 0.265 157 P C 0.399 177.777 177.300 0.131 0.000 1.193 157 P CA 0.854 63.951 63.100 -0.005 0.000 0.765 157 P CB 0.685 32.341 31.700 -0.073 0.000 0.823 158 S N 2.089 117.842 115.700 0.088 0.000 2.603 158 S HA 0.282 4.781 4.470 0.048 0.000 0.268 158 S C 0.123 174.767 174.600 0.073 0.000 1.317 158 S CA -0.476 57.777 58.200 0.088 0.000 1.012 158 S CB 0.305 63.539 63.200 0.056 0.000 0.926 158 S HN 0.570 nan 8.310 nan 0.000 0.539 159 N N 1.130 119.863 118.700 0.055 0.000 2.827 159 N HA 0.382 5.150 4.740 0.048 0.000 0.240 159 N C -3.327 172.195 175.510 0.020 0.000 1.352 159 N CA -1.167 51.906 53.050 0.038 0.000 0.760 159 N CB 1.229 39.741 38.487 0.042 0.000 1.426 159 N HN 0.302 nan 8.380 nan 0.000 0.561 160 P HA -0.041 nan 4.420 nan 0.000 0.265 160 P C -0.313 176.992 177.300 0.008 0.000 1.187 160 P CA -0.115 62.988 63.100 0.005 0.000 0.766 160 P CB 0.619 32.323 31.700 0.006 0.000 0.820 161 V N 5.598 125.506 119.914 -0.009 0.000 2.655 161 V HA 0.131 4.279 4.120 0.048 0.000 0.300 161 V C 0.930 177.057 176.094 0.055 0.000 1.044 161 V CA 0.758 63.063 62.300 0.009 0.000 1.095 161 V CB -0.301 31.476 31.823 -0.077 0.000 0.952 161 V HN 0.561 nan 8.190 nan 0.000 0.485 162 R N 1.999 122.574 120.500 0.125 0.000 2.710 162 R HA 0.592 4.961 4.340 0.048 0.000 0.270 162 R C 0.705 177.080 176.300 0.125 0.000 1.021 162 R CA -0.256 55.905 56.100 0.101 0.000 0.889 162 R CB 1.889 32.218 30.300 0.049 0.000 1.243 162 R HN 0.874 nan 8.270 nan 0.000 0.464 163 G N 0.123 108.953 108.800 0.050 0.000 2.176 163 G HA2 -0.295 3.693 3.960 0.048 0.000 0.253 163 G HA3 -0.295 3.693 3.960 0.048 0.000 0.253 163 G C -0.694 174.120 174.900 -0.144 0.000 0.979 163 G CA 0.136 45.204 45.100 -0.054 0.000 0.641 163 G HN 0.415 nan 8.290 nan 0.000 0.530 164 Y N 1.073 121.360 120.300 -0.022 0.000 2.341 164 Y HA 0.550 5.130 4.550 0.050 0.000 0.337 164 Y C 1.238 177.118 175.900 -0.033 0.000 1.014 164 Y CA -0.070 58.016 58.100 -0.023 0.000 1.111 164 Y CB 1.706 40.146 38.460 -0.034 0.000 1.194 164 Y HN 0.286 nan 8.280 nan 0.000 0.462 165 G N 3.579 112.445 108.800 0.109 0.000 2.544 165 G HA2 0.427 4.416 3.960 0.048 0.000 0.242 165 G HA3 0.427 4.416 3.960 0.048 0.000 0.242 165 G C -0.702 174.210 174.900 0.020 0.000 1.247 165 G CA -0.353 44.783 45.100 0.061 0.000 0.840 165 G HN 0.620 nan 8.290 nan 0.000 0.578 166 I N 1.632 122.182 120.570 -0.034 0.000 2.447 166 I HA 0.241 4.439 4.170 0.048 0.000 0.287 166 I C -0.389 175.662 176.117 -0.111 0.000 1.023 166 I CA -0.973 60.221 61.300 -0.177 0.000 1.083 166 I CB 1.692 39.602 38.000 -0.150 0.000 1.245 166 I HN 0.634 nan 8.210 nan 0.000 0.434 167 Y N 0.000 120.322 120.300 0.036 0.000 2.660 167 Y HA 0.000 4.578 4.550 0.047 0.000 0.201 167 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 167 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758