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 3k6a_1_B DATA FIRST_RESID 3 DATA SEQUENCE KAKIGIVTVS DRASAGIYED ISGKAIIDTL NDYLTSEWEP IYQVIPDEQD DATA SEQUENCE VIETTLIKXA DEQDCCLIVT TGGTGPAKRD VTPEATEAVC DRXXPGFGEL DATA SEQUENCE XRAESLKFVP TAILSRQTAG LRGDSLIVNL PGKPKSIREC LDAVFPAIPY DATA SEQUENCE CIDLXEGPYL ECNEAVIKPF RP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.672 176.600 0.119 0.000 0.988 3 K CA 0.000 56.349 56.287 0.103 0.000 0.838 3 K CB 0.000 32.547 32.500 0.079 0.000 1.064 4 A N 3.817 126.736 122.820 0.166 0.000 2.425 4 A HA 0.417 4.737 4.320 -0.000 0.000 0.249 4 A C -0.717 176.994 177.584 0.210 0.000 1.084 4 A CA -0.050 52.094 52.037 0.178 0.000 0.781 4 A CB 0.376 19.494 19.000 0.198 0.000 1.019 4 A HN 0.638 nan 8.150 nan 0.000 0.490 5 K N 1.538 122.040 120.400 0.170 0.000 2.292 5 K HA 0.638 4.958 4.320 -0.000 0.000 0.257 5 K C -1.350 175.369 176.600 0.198 0.000 0.940 5 K CA -0.113 56.286 56.287 0.186 0.000 0.811 5 K CB 1.975 34.545 32.500 0.117 0.000 1.120 5 K HN 0.621 nan 8.250 nan 0.000 0.428 6 I N 1.752 122.492 120.570 0.283 0.000 2.447 6 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 6 I C 0.342 176.594 176.117 0.225 0.000 1.023 6 I CA -0.822 60.618 61.300 0.234 0.000 1.083 6 I CB 2.046 40.178 38.000 0.220 0.000 1.245 6 I HN 0.674 nan 8.210 nan 0.000 0.434 7 G N 6.870 115.758 108.800 0.146 0.000 2.390 7 G HA2 0.679 4.639 3.960 -0.000 0.000 0.270 7 G HA3 0.679 4.639 3.960 -0.000 0.000 0.270 7 G C -0.674 174.312 174.900 0.144 0.000 1.211 7 G CA -0.253 44.926 45.100 0.131 0.000 0.842 7 G HN 0.519 nan 8.290 nan 0.000 0.519 8 I N 1.648 122.326 120.570 0.181 0.000 2.468 8 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 8 I C -0.678 175.550 176.117 0.185 0.000 1.039 8 I CA -0.756 60.669 61.300 0.210 0.000 1.074 8 I CB 2.509 40.686 38.000 0.295 0.000 1.228 8 I HN 0.112 nan 8.210 nan 0.000 0.436 9 V N 4.638 124.615 119.914 0.105 0.000 2.376 9 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 9 V C 0.036 176.153 176.094 0.040 0.000 1.015 9 V CA -0.469 61.848 62.300 0.028 0.000 0.834 9 V CB 1.671 33.499 31.823 0.009 0.000 1.001 9 V HN 0.680 nan 8.190 nan 0.000 0.428 10 T N 4.872 119.433 114.554 0.012 0.000 2.733 10 T HA 0.443 4.793 4.350 -0.000 0.000 0.294 10 T C -0.085 174.609 174.700 -0.009 0.000 0.956 10 T CA -0.191 61.929 62.100 0.033 0.000 0.987 10 T CB 1.156 70.069 68.868 0.075 0.000 0.920 10 T HN 0.359 nan 8.240 nan 0.000 0.470 11 V N 3.822 123.739 119.914 0.005 0.000 2.350 11 V HA 0.714 4.834 4.120 -0.000 0.000 0.276 11 V C 0.134 176.231 176.094 0.004 0.000 1.028 11 V CA -0.471 61.827 62.300 -0.003 0.000 0.860 11 V CB 1.153 32.977 31.823 0.001 0.000 0.990 11 V HN 0.912 nan 8.190 nan 0.000 0.453 12 S N 2.860 118.559 115.700 -0.001 0.000 2.584 12 S HA 0.241 4.711 4.470 -0.000 0.000 0.282 12 S C 0.256 174.856 174.600 0.001 0.000 1.138 12 S CA -0.639 57.564 58.200 0.005 0.000 0.987 12 S CB 1.480 64.688 63.200 0.013 0.000 1.137 12 S HN 0.694 nan 8.310 nan 0.000 0.457 13 D N 3.743 124.145 120.400 0.002 0.000 2.116 13 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 13 D C 1.953 178.256 176.300 0.005 0.000 0.998 13 D CA 1.549 55.550 54.000 0.002 0.000 0.836 13 D CB -0.002 40.800 40.800 0.003 0.000 0.951 13 D HN 0.644 nan 8.370 nan 0.000 0.449 14 R N 0.765 121.271 120.500 0.010 0.000 2.082 14 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 14 R C 2.358 178.667 176.300 0.016 0.000 1.136 14 R CA 1.566 57.675 56.100 0.015 0.000 0.935 14 R CB -0.471 29.841 30.300 0.020 0.000 0.842 14 R HN 0.118 nan 8.270 nan 0.000 0.430 15 A N 0.531 123.361 122.820 0.016 0.000 2.014 15 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 15 A C 2.177 179.763 177.584 0.003 0.000 1.163 15 A CA 1.330 53.378 52.037 0.018 0.000 0.652 15 A CB -0.251 18.763 19.000 0.024 0.000 0.808 15 A HN 0.228 nan 8.150 nan 0.000 0.449 16 S N -0.306 115.390 115.700 -0.005 0.000 2.383 16 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 16 S C 2.245 176.839 174.600 -0.009 0.000 1.026 16 S CA 1.056 59.247 58.200 -0.016 0.000 0.981 16 S CB -0.263 62.926 63.200 -0.020 0.000 0.818 16 S HN 0.763 nan 8.310 nan 0.000 0.472 17 A N 0.822 123.641 122.820 -0.001 0.000 1.843 17 A HA 0.483 4.803 4.320 -0.000 0.000 0.213 17 A C 1.205 178.792 177.584 0.006 0.000 1.202 17 A CA 1.074 53.112 52.037 0.002 0.000 0.607 17 A CB -0.475 18.528 19.000 0.005 0.000 0.847 17 A HN 0.559 nan 8.150 nan 0.000 0.445 18 G N -0.825 107.983 108.800 0.013 0.000 1.980 18 G HA2 0.479 4.439 3.960 -0.000 0.000 0.298 18 G HA3 0.479 4.439 3.960 -0.000 0.000 0.298 18 G C -1.327 173.595 174.900 0.036 0.000 1.505 18 G CA -0.221 44.892 45.100 0.021 0.000 1.158 18 G HN 0.382 nan 8.290 nan 0.000 0.557 19 I N 2.241 122.835 120.570 0.039 0.000 2.608 19 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 19 I C 1.153 177.316 176.117 0.077 0.000 1.049 19 I CA -1.403 59.937 61.300 0.065 0.000 1.063 19 I CB 2.308 40.341 38.000 0.055 0.000 1.248 19 I HN 0.564 nan 8.210 nan 0.000 0.424 20 Y N 6.395 126.703 120.300 0.013 0.000 2.145 20 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 20 Y C 0.358 176.267 175.900 0.016 0.000 1.145 20 Y CA 1.509 59.616 58.100 0.012 0.000 1.148 20 Y CB 0.303 38.767 38.460 0.007 0.000 0.981 20 Y HN 0.603 nan 8.280 nan 0.000 0.507 21 E N -0.549 119.677 120.200 0.044 0.000 2.392 21 E HA 0.172 4.522 4.350 -0.000 0.000 0.279 21 E C -1.739 174.891 176.600 0.050 0.000 0.964 21 E CA -0.868 55.515 56.400 -0.028 0.000 0.777 21 E CB 1.300 31.010 29.700 0.017 0.000 1.249 21 E HN 0.029 nan 8.360 nan 0.000 0.449 22 D N 2.877 123.302 120.400 0.042 0.000 2.500 22 D HA 0.153 4.793 4.640 -0.000 0.000 0.219 22 D C 1.011 177.342 176.300 0.051 0.000 1.137 22 D CA -0.701 53.343 54.000 0.073 0.000 0.946 22 D CB 0.299 41.187 40.800 0.146 0.000 1.022 22 D HN 0.634 nan 8.370 nan 0.000 0.518 23 I N 0.018 120.616 120.570 0.047 0.000 2.614 23 I HA -0.119 4.051 4.170 -0.000 0.000 0.258 23 I C 1.403 177.531 176.117 0.019 0.000 1.189 23 I CA 0.413 61.730 61.300 0.028 0.000 1.462 23 I CB -0.045 37.973 38.000 0.030 0.000 1.092 23 I HN 0.045 nan 8.210 nan 0.000 0.442 24 S N 1.907 117.628 115.700 0.035 0.000 2.335 24 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 24 S C 2.140 176.765 174.600 0.042 0.000 1.032 24 S CA 1.277 59.498 58.200 0.035 0.000 0.985 24 S CB -0.972 62.256 63.200 0.047 0.000 0.896 24 S HN 0.689 nan 8.310 nan 0.000 0.445 25 G N 2.149 111.000 108.800 0.086 0.000 2.476 25 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 25 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 25 G C 1.420 176.294 174.900 -0.043 0.000 1.164 25 G CA 1.677 46.839 45.100 0.103 0.000 0.768 25 G HN 0.432 nan 8.290 nan 0.000 0.560 26 K N 1.241 121.605 120.400 -0.060 0.000 2.063 26 K HA 0.079 4.399 4.320 -0.000 0.000 0.208 26 K C 2.681 179.241 176.600 -0.067 0.000 1.048 26 K CA 1.729 57.963 56.287 -0.088 0.000 0.928 26 K CB -0.794 31.669 32.500 -0.062 0.000 0.713 26 K HN 0.207 nan 8.250 nan 0.000 0.442 27 A N 0.638 123.431 122.820 -0.046 0.000 1.902 27 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 27 A C 2.284 179.819 177.584 -0.082 0.000 1.181 27 A CA 1.771 53.773 52.037 -0.058 0.000 0.623 27 A CB -0.678 18.297 19.000 -0.041 0.000 0.818 27 A HN 0.365 nan 8.150 nan 0.000 0.443 28 I N -0.414 120.122 120.570 -0.056 0.000 2.179 28 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 28 I C 2.340 178.413 176.117 -0.073 0.000 1.088 28 I CA 1.494 62.757 61.300 -0.062 0.000 1.357 28 I CB -0.352 37.649 38.000 0.002 0.000 1.051 28 I HN 0.307 nan 8.210 nan 0.000 0.409 29 I N 0.522 121.073 120.570 -0.032 0.000 2.179 29 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 29 I C 2.098 178.229 176.117 0.024 0.000 1.088 29 I CA 1.375 62.703 61.300 0.046 0.000 1.357 29 I CB -0.501 37.474 38.000 -0.042 0.000 1.051 29 I HN 0.222 nan 8.210 nan 0.000 0.409 30 D N 0.474 120.841 120.400 -0.054 0.000 2.123 30 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 30 D C 2.230 178.439 176.300 -0.153 0.000 0.992 30 D CA 1.607 55.563 54.000 -0.074 0.000 0.833 30 D CB -0.391 40.362 40.800 -0.079 0.000 0.954 30 D HN 0.257 nan 8.370 nan 0.000 0.455 31 T N 0.899 115.298 114.554 -0.258 0.000 2.708 31 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 31 T C 2.215 176.440 174.700 -0.791 0.000 1.037 31 T CA 0.600 62.375 62.100 -0.541 0.000 1.146 31 T CB -0.313 68.211 68.868 -0.574 0.000 0.865 31 T HN 0.114 nan 8.240 nan 0.000 0.435 32 L N 1.185 122.069 121.223 -0.565 0.000 2.131 32 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 32 L C 2.576 179.299 176.870 -0.245 0.000 1.092 32 L CA 0.852 55.344 54.840 -0.581 0.000 0.759 32 L CB -0.610 41.042 42.059 -0.678 0.000 0.903 32 L HN 0.208 nan 8.230 nan 0.000 0.435 33 N N 0.012 118.755 118.700 0.071 0.000 2.188 33 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 33 N C 1.438 176.990 175.510 0.071 0.000 1.018 33 N CA 1.312 54.494 53.050 0.219 0.000 0.858 33 N CB -0.273 38.320 38.487 0.176 0.000 0.989 33 N HN 0.310 nan 8.380 nan 0.000 0.426 34 D N 0.007 120.375 120.400 -0.053 0.000 2.117 34 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 34 D C 1.787 178.134 176.300 0.078 0.000 0.987 34 D CA 0.947 54.935 54.000 -0.020 0.000 0.829 34 D CB -0.314 40.437 40.800 -0.082 0.000 0.961 34 D HN 0.282 nan 8.370 nan 0.000 0.460 35 Y N 0.411 120.617 120.300 -0.157 0.000 2.200 35 Y HA 0.096 4.646 4.550 -0.000 0.000 0.290 35 Y C 1.276 177.109 175.900 -0.112 0.000 1.137 35 Y CA 0.221 58.193 58.100 -0.213 0.000 1.163 35 Y CB -0.677 37.455 38.460 -0.546 0.000 0.988 35 Y HN -0.087 nan 8.280 nan 0.000 0.518 36 L N 0.365 121.631 121.223 0.072 0.000 2.307 36 L HA 0.242 4.582 4.340 -0.000 0.000 0.282 36 L C 1.241 178.205 176.870 0.156 0.000 1.051 36 L CA 0.039 54.924 54.840 0.075 0.000 0.804 36 L CB 1.606 43.606 42.059 -0.099 0.000 1.197 36 L HN 0.030 nan 8.230 nan 0.000 0.431 37 T N -3.587 111.055 114.554 0.147 0.000 2.969 37 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 37 T C 0.805 175.603 174.700 0.164 0.000 1.021 37 T CA 0.052 62.239 62.100 0.145 0.000 1.003 37 T CB 0.152 69.086 68.868 0.109 0.000 1.040 37 T HN 0.554 nan 8.240 nan 0.000 0.492 38 S N 1.548 117.355 115.700 0.179 0.000 2.593 38 S HA 0.267 4.737 4.470 -0.000 0.000 0.269 38 S C -0.155 174.604 174.600 0.265 0.000 1.334 38 S CA -0.810 57.505 58.200 0.191 0.000 1.015 38 S CB 0.553 63.864 63.200 0.184 0.000 0.912 38 S HN 0.464 nan 8.310 nan 0.000 0.541 39 E N 2.163 122.490 120.200 0.212 0.000 2.360 39 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 39 E C -0.418 176.368 176.600 0.310 0.000 1.022 39 E CA -0.052 56.467 56.400 0.199 0.000 0.887 39 E CB 0.444 30.205 29.700 0.102 0.000 0.990 39 E HN 0.734 nan 8.360 nan 0.000 0.426 40 W N 1.938 123.264 121.300 0.043 0.000 3.118 40 W HA 0.483 5.143 4.660 -0.000 0.000 0.328 40 W C -1.240 175.298 176.519 0.032 0.000 1.239 40 W CA -0.878 56.495 57.345 0.045 0.000 1.176 40 W CB 0.685 30.181 29.460 0.061 0.000 1.433 40 W HN 0.346 nan 8.180 nan 0.000 0.562 41 E N 3.319 123.561 120.200 0.070 0.000 2.165 41 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 41 E C -2.303 174.303 176.600 0.010 0.000 0.889 41 E CA -2.056 54.270 56.400 -0.123 0.000 0.756 41 E CB 2.799 32.493 29.700 -0.011 0.000 1.131 41 E HN -0.055 nan 8.360 nan 0.000 0.411 42 P HA 0.204 nan 4.420 nan 0.000 0.281 42 P C -0.507 176.852 177.300 0.098 0.000 1.252 42 P CA -0.018 63.136 63.100 0.090 0.000 0.778 42 P CB 0.768 32.446 31.700 -0.037 0.000 0.895 43 I N 4.454 125.123 120.570 0.164 0.000 2.354 43 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 43 I C -0.432 175.799 176.117 0.191 0.000 1.007 43 I CA -0.847 60.534 61.300 0.135 0.000 1.167 43 I CB 0.750 38.808 38.000 0.097 0.000 1.320 43 I HN 0.323 nan 8.210 nan 0.000 0.458 44 Y N 6.771 127.087 120.300 0.026 0.000 2.376 44 Y HA 0.541 5.091 4.550 0.000 0.000 0.340 44 Y C -0.978 174.929 175.900 0.011 0.000 0.965 44 Y CA -0.546 57.569 58.100 0.024 0.000 1.078 44 Y CB 1.267 39.736 38.460 0.016 0.000 1.193 44 Y HN 0.436 nan 8.280 nan 0.000 0.452 45 Q N 5.049 124.538 119.800 -0.518 0.000 2.331 45 Q HA 0.497 4.837 4.340 -0.000 0.000 0.272 45 Q C -1.617 174.058 176.000 -0.541 0.000 1.062 45 Q CA -0.895 54.624 55.803 -0.473 0.000 0.806 45 Q CB 2.870 31.491 28.738 -0.195 0.000 1.312 45 Q HN 0.597 nan 8.270 nan 0.000 0.431 46 V N 4.500 124.141 119.914 -0.455 0.000 2.398 46 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 46 V C 0.210 176.217 176.094 -0.145 0.000 1.026 46 V CA -0.553 61.591 62.300 -0.261 0.000 0.868 46 V CB 1.200 32.905 31.823 -0.198 0.000 0.982 46 V HN 0.661 nan 8.190 nan 0.000 0.443 47 I N 3.146 123.660 120.570 -0.093 0.000 2.934 47 I HA 0.773 4.943 4.170 -0.000 0.000 0.306 47 I C -2.765 173.330 176.117 -0.037 0.000 1.110 47 I CA -2.713 58.550 61.300 -0.061 0.000 1.019 47 I CB 2.795 40.762 38.000 -0.055 0.000 1.227 47 I HN 0.340 nan 8.210 nan 0.000 0.434 48 P HA 0.079 nan 4.420 nan 0.000 0.274 48 P C -0.917 176.376 177.300 -0.012 0.000 1.256 48 P CA -0.086 63.005 63.100 -0.016 0.000 0.795 48 P CB 0.558 32.250 31.700 -0.014 0.000 1.038 49 D N 1.278 121.674 120.400 -0.006 0.000 2.600 49 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 49 D C -0.155 176.142 176.300 -0.004 0.000 1.119 49 D CA 0.710 54.708 54.000 -0.004 0.000 1.051 49 D CB -0.028 40.772 40.800 0.000 0.000 1.106 49 D HN 0.333 nan 8.370 nan 0.000 0.491 50 E N 1.053 121.249 120.200 -0.007 0.000 2.216 50 E HA 0.059 4.409 4.350 -0.000 0.000 0.260 50 E C 0.740 177.336 176.600 -0.007 0.000 0.880 50 E CA -0.371 56.025 56.400 -0.007 0.000 0.765 50 E CB 2.278 31.973 29.700 -0.008 0.000 1.174 50 E HN 0.153 nan 8.360 nan 0.000 0.417 51 Q N 2.535 122.332 119.800 -0.005 0.000 2.096 51 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 51 Q C 0.732 176.729 176.000 -0.007 0.000 0.982 51 Q CA 1.839 57.639 55.803 -0.005 0.000 0.850 51 Q CB 0.222 28.958 28.738 -0.003 0.000 0.901 51 Q HN 0.550 nan 8.270 nan 0.000 0.422 52 D N -0.516 119.881 120.400 -0.007 0.000 2.116 52 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 52 D C 1.883 178.177 176.300 -0.010 0.000 0.998 52 D CA 1.424 55.419 54.000 -0.007 0.000 0.836 52 D CB -0.158 40.638 40.800 -0.007 0.000 0.951 52 D HN 0.156 nan 8.370 nan 0.000 0.449 53 V N 0.824 120.731 119.914 -0.011 0.000 2.453 53 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 53 V C 2.452 178.536 176.094 -0.017 0.000 1.048 53 V CA 0.873 63.164 62.300 -0.015 0.000 1.049 53 V CB -0.329 31.483 31.823 -0.018 0.000 0.672 53 V HN 0.180 nan 8.190 nan 0.000 0.457 54 I N 0.087 120.649 120.570 -0.014 0.000 2.226 54 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 54 I C 2.549 178.659 176.117 -0.012 0.000 1.100 54 I CA 1.673 62.964 61.300 -0.014 0.000 1.374 54 I CB -0.484 37.510 38.000 -0.010 0.000 1.057 54 I HN 0.352 nan 8.210 nan 0.000 0.413 55 E N 0.495 120.689 120.200 -0.010 0.000 2.038 55 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 55 E C 2.194 178.788 176.600 -0.010 0.000 1.000 55 E CA 2.051 58.445 56.400 -0.010 0.000 0.803 55 E CB -0.281 29.414 29.700 -0.008 0.000 0.750 55 E HN 0.465 nan 8.360 nan 0.000 0.448 56 T N 0.635 115.182 114.554 -0.011 0.000 2.665 56 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 56 T C 2.036 176.729 174.700 -0.012 0.000 1.035 56 T CA 1.848 63.941 62.100 -0.011 0.000 1.151 56 T CB -0.469 68.392 68.868 -0.012 0.000 0.862 56 T HN 0.205 nan 8.240 nan 0.000 0.438 57 T N 2.368 116.913 114.554 -0.015 0.000 2.737 57 T HA 0.060 4.410 4.350 -0.000 0.000 0.265 57 T C 2.024 176.718 174.700 -0.010 0.000 1.038 57 T CA 0.863 62.953 62.100 -0.017 0.000 1.144 57 T CB -0.449 68.403 68.868 -0.026 0.000 0.866 57 T HN 0.254 nan 8.240 nan 0.000 0.434 58 L N 0.232 121.449 121.223 -0.009 0.000 2.017 58 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 58 L C 2.501 179.368 176.870 -0.005 0.000 1.073 58 L CA 1.249 56.085 54.840 -0.006 0.000 0.745 58 L CB -0.643 41.410 42.059 -0.010 0.000 0.894 58 L HN 0.250 nan 8.230 nan 0.000 0.432 59 I N -0.579 119.986 120.570 -0.007 0.000 2.163 59 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 59 I C 1.606 177.721 176.117 -0.003 0.000 1.085 59 I CA 1.044 62.341 61.300 -0.006 0.000 1.347 59 I CB -0.265 37.731 38.000 -0.006 0.000 1.044 59 I HN 0.191 nan 8.210 nan 0.000 0.408 63 D N 0.600 121.001 120.400 0.003 0.000 2.216 63 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 63 D C 1.682 177.985 176.300 0.005 0.000 0.960 63 D CA 1.474 55.475 54.000 0.002 0.000 0.861 63 D CB 0.081 40.881 40.800 -0.001 0.000 0.985 63 D HN 0.703 nan 8.370 nan 0.000 0.493 64 E N -0.065 120.139 120.200 0.006 0.000 2.201 64 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 64 E C 1.359 177.966 176.600 0.012 0.000 0.957 64 E CA 0.279 56.684 56.400 0.007 0.000 0.858 64 E CB 0.209 29.912 29.700 0.005 0.000 0.816 64 E HN 0.216 nan 8.360 nan 0.000 0.475 65 Q N 0.546 120.355 119.800 0.016 0.000 2.247 65 Q HA 0.018 4.358 4.340 -0.000 0.000 0.211 65 Q C -0.515 175.503 176.000 0.030 0.000 0.861 65 Q CA 0.035 55.852 55.803 0.023 0.000 0.949 65 Q CB 0.679 29.433 28.738 0.027 0.000 1.115 65 Q HN 0.087 nan 8.270 nan 0.000 0.507 66 D N -0.462 119.953 120.400 0.025 0.000 2.945 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.225 66 D C -1.167 175.156 176.300 0.039 0.000 1.158 66 D CA 0.176 54.193 54.000 0.028 0.000 0.805 66 D CB -1.511 39.307 40.800 0.030 0.000 1.098 66 D HN 0.323 nan 8.370 nan 0.000 0.426 67 C N 0.914 120.239 119.300 0.041 0.000 2.651 67 C HA 0.253 4.713 4.460 -0.000 0.000 0.410 67 C C 2.702 177.713 174.990 0.036 0.000 1.372 67 C CA -0.202 58.848 59.018 0.053 0.000 1.707 67 C CB -1.105 26.669 27.740 0.057 0.000 2.501 67 C HN 0.700 nan 8.230 nan 0.000 0.598 68 C N 2.671 121.996 119.300 0.041 0.000 2.446 68 C HA 0.248 4.708 4.460 -0.000 0.000 0.279 68 C C 0.453 175.441 174.990 -0.003 0.000 1.366 68 C CA 0.234 59.261 59.018 0.015 0.000 1.763 68 C CB -1.348 26.403 27.740 0.018 0.000 1.929 68 C HN 0.775 nan 8.230 nan 0.000 0.509 69 L N 0.272 121.506 121.223 0.017 0.000 2.431 69 L HA 0.784 5.124 4.340 -0.000 0.000 0.266 69 L C -1.193 175.695 176.870 0.029 0.000 0.978 69 L CA -0.961 53.882 54.840 0.005 0.000 0.822 69 L CB 1.514 43.586 42.059 0.020 0.000 1.310 69 L HN 0.254 nan 8.230 nan 0.000 0.409 70 I N 5.490 126.065 120.570 0.008 0.000 2.499 70 I HA 0.616 4.786 4.170 -0.000 0.000 0.288 70 I C -0.829 175.298 176.117 0.017 0.000 1.048 70 I CA -1.009 60.306 61.300 0.026 0.000 1.062 70 I CB 2.168 40.176 38.000 0.012 0.000 1.238 70 I HN 0.478 nan 8.210 nan 0.000 0.426 71 V N 1.780 121.721 119.914 0.045 0.000 2.604 71 V HA 0.828 4.948 4.120 -0.000 0.000 0.305 71 V C -0.059 176.065 176.094 0.050 0.000 1.043 71 V CA -0.423 61.903 62.300 0.044 0.000 0.888 71 V CB 1.461 33.322 31.823 0.063 0.000 0.995 71 V HN 0.816 nan 8.190 nan 0.000 0.429 72 T N -0.008 114.569 114.554 0.037 0.000 2.912 72 T HA 0.773 5.122 4.350 -0.000 0.000 0.288 72 T C -0.237 174.488 174.700 0.042 0.000 1.030 72 T CA -0.407 61.715 62.100 0.037 0.000 1.020 72 T CB 1.832 70.712 68.868 0.020 0.000 1.056 72 T HN 1.204 nan 8.240 nan 0.000 0.480 73 T N 0.169 114.750 114.554 0.044 0.000 2.921 73 T HA 0.688 5.038 4.350 -0.000 0.000 0.297 73 T C -0.088 174.632 174.700 0.034 0.000 1.013 73 T CA 0.751 62.876 62.100 0.042 0.000 0.990 73 T CB 0.433 69.330 68.868 0.049 0.000 1.023 73 T HN 2.040 nan 8.240 nan 0.000 0.447 74 G N 1.756 110.573 108.800 0.029 0.000 2.617 74 G HA2 0.422 4.382 3.960 -0.000 0.000 0.686 74 G HA3 0.422 4.382 3.960 -0.000 0.000 0.686 74 G C 0.521 175.432 174.900 0.019 0.000 1.214 74 G CA 0.280 45.394 45.100 0.023 0.000 0.796 74 G HN 2.154 nan 8.290 nan 0.000 0.654 75 G N -0.557 108.253 108.800 0.017 0.000 2.256 75 G HA2 0.195 4.155 3.960 -0.000 0.000 0.272 75 G HA3 0.195 4.155 3.960 -0.000 0.000 0.272 75 G C 0.875 175.783 174.900 0.015 0.000 1.076 75 G CA 1.475 46.583 45.100 0.013 0.000 0.882 75 G HN 2.628 nan 8.290 nan 0.000 0.497 76 T N -3.159 111.406 114.554 0.018 0.000 3.111 76 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 76 T C 1.305 176.017 174.700 0.020 0.000 0.983 76 T CA 0.954 63.066 62.100 0.020 0.000 0.900 76 T CB 1.099 69.982 68.868 0.025 0.000 1.132 76 T HN 1.322 nan 8.240 nan 0.000 0.531 77 G N 2.291 111.103 108.800 0.019 0.000 2.510 77 G HA2 0.539 4.499 3.960 -0.000 0.000 0.280 77 G HA3 0.539 4.499 3.960 -0.000 0.000 0.280 77 G C -1.553 173.356 174.900 0.015 0.000 1.386 77 G CA -1.388 43.722 45.100 0.018 0.000 1.047 77 G HN 0.082 nan 8.290 nan 0.000 0.527 78 P HA 0.165 nan 4.420 nan 0.000 0.245 78 P C 0.781 178.087 177.300 0.010 0.000 1.206 78 P CA 0.412 63.519 63.100 0.012 0.000 0.781 78 P CB 0.105 31.812 31.700 0.012 0.000 0.994 79 A N 1.355 124.181 122.820 0.011 0.000 2.520 79 A HA 0.001 4.321 4.320 -0.000 0.000 0.235 79 A C 1.807 179.396 177.584 0.008 0.000 1.065 79 A CA 0.150 52.193 52.037 0.009 0.000 0.764 79 A CB 0.036 19.041 19.000 0.009 0.000 1.002 79 A HN 0.076 nan 8.150 nan 0.000 0.502 80 K N 0.660 121.064 120.400 0.007 0.000 2.113 80 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 80 K C 1.423 178.027 176.600 0.005 0.000 1.047 80 K CA 1.842 58.133 56.287 0.006 0.000 0.928 80 K CB -0.041 32.462 32.500 0.005 0.000 0.716 80 K HN 0.646 nan 8.250 nan 0.000 0.446 81 R N 0.848 121.352 120.500 0.006 0.000 2.297 81 R HA 0.032 4.372 4.340 -0.000 0.000 0.197 81 R C -0.393 175.911 176.300 0.005 0.000 0.943 81 R CA 0.340 56.443 56.100 0.005 0.000 1.038 81 R CB -0.106 30.197 30.300 0.005 0.000 0.957 81 R HN 0.250 nan 8.270 nan 0.000 0.484 82 D N 1.187 121.591 120.400 0.007 0.000 2.402 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.235 82 D C 0.990 177.295 176.300 0.007 0.000 1.226 82 D CA 0.167 54.172 54.000 0.008 0.000 0.918 82 D CB 1.048 41.855 40.800 0.011 0.000 1.043 82 D HN -0.049 nan 8.370 nan 0.000 0.506 83 V N -0.076 119.841 119.914 0.006 0.000 3.159 83 V HA 0.115 4.235 4.120 -0.000 0.000 0.333 83 V C 1.488 177.584 176.094 0.003 0.000 1.424 83 V CA -0.269 62.034 62.300 0.004 0.000 1.125 83 V CB 0.329 32.154 31.823 0.002 0.000 1.075 83 V HN 0.208 nan 8.190 nan 0.000 0.482 84 T N 2.121 116.678 114.554 0.005 0.000 2.708 84 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 84 T C -0.233 174.469 174.700 0.003 0.000 1.037 84 T CA 2.570 64.672 62.100 0.004 0.000 1.146 84 T CB -0.978 67.895 68.868 0.008 0.000 0.865 84 T HN 0.504 nan 8.240 nan 0.000 0.435 85 P HA -0.035 nan 4.420 nan 0.000 0.215 85 P C 1.289 178.591 177.300 0.002 0.000 1.153 85 P CA 1.100 64.203 63.100 0.006 0.000 0.853 85 P CB -0.027 31.680 31.700 0.011 0.000 0.788 86 E N -0.201 120.000 120.200 0.003 0.000 2.058 86 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 86 E C 2.156 178.755 176.600 -0.002 0.000 0.997 86 E CA 1.689 58.090 56.400 0.001 0.000 0.801 86 E CB -1.118 28.583 29.700 0.002 0.000 0.746 86 E HN 0.140 nan 8.360 nan 0.000 0.450 87 A N 0.269 123.087 122.820 -0.003 0.000 1.902 87 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 87 A C 2.357 179.936 177.584 -0.008 0.000 1.181 87 A CA 2.034 54.068 52.037 -0.005 0.000 0.623 87 A CB -0.977 18.020 19.000 -0.005 0.000 0.818 87 A HN 0.271 nan 8.150 nan 0.000 0.443 88 T N 0.088 114.636 114.554 -0.009 0.000 2.708 88 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 88 T C 1.752 176.442 174.700 -0.015 0.000 1.037 88 T CA 1.708 63.799 62.100 -0.015 0.000 1.146 88 T CB -0.293 68.565 68.868 -0.017 0.000 0.865 88 T HN 0.670 nan 8.240 nan 0.000 0.435 89 E N 1.163 121.358 120.200 -0.009 0.000 2.110 89 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 89 E C 2.500 179.095 176.600 -0.008 0.000 0.988 89 E CA 0.965 57.361 56.400 -0.008 0.000 0.804 89 E CB -0.236 29.462 29.700 -0.002 0.000 0.745 89 E HN 0.484 nan 8.360 nan 0.000 0.458 90 A N 0.974 123.790 122.820 -0.007 0.000 1.898 90 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 90 A C 2.478 180.057 177.584 -0.008 0.000 1.181 90 A CA 1.635 53.668 52.037 -0.006 0.000 0.620 90 A CB -0.657 18.340 19.000 -0.005 0.000 0.819 90 A HN 0.258 nan 8.150 nan 0.000 0.442 91 V N -3.434 116.474 119.914 -0.011 0.000 3.235 91 V HA 0.093 4.213 4.120 -0.000 0.000 0.259 91 V C 0.984 177.069 176.094 -0.016 0.000 1.133 91 V CA 0.037 62.330 62.300 -0.012 0.000 1.128 91 V CB -1.483 30.332 31.823 -0.013 0.000 0.757 91 V HN 0.422 nan 8.190 nan 0.000 0.469 92 C N 2.972 122.261 119.300 -0.018 0.000 2.463 92 C HA 0.447 4.907 4.460 -0.000 0.000 0.380 92 C C 1.614 176.594 174.990 -0.017 0.000 1.264 92 C CA 0.444 59.449 59.018 -0.023 0.000 2.161 92 C CB 0.722 28.444 27.740 -0.030 0.000 2.515 92 C HN 0.819 nan 8.230 nan 0.000 0.565 93 D N 0.608 120.998 120.400 -0.017 0.000 2.346 93 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 93 D C 0.688 176.981 176.300 -0.011 0.000 1.001 93 D CA 0.252 54.244 54.000 -0.012 0.000 0.871 93 D CB 0.254 41.047 40.800 -0.011 0.000 0.943 93 D HN 0.770 nan 8.370 nan 0.000 0.518 98 G N 0.312 109.174 108.800 0.103 0.000 2.450 98 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 98 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 98 G C 1.322 176.200 174.900 -0.036 0.000 1.130 98 G CA 0.969 46.071 45.100 0.004 0.000 0.760 98 G HN 0.228 nan 8.290 nan 0.000 0.557 99 F N 1.368 121.321 119.950 0.006 0.000 2.051 99 F HA 0.016 4.543 4.527 0.000 0.000 0.296 99 F C 2.981 178.791 175.800 0.016 0.000 1.122 99 F CA 1.331 59.339 58.000 0.012 0.000 1.201 99 F CB -0.644 38.363 39.000 0.013 0.000 0.978 99 F HN 0.182 nan 8.300 nan 0.000 0.472 100 G N -0.603 108.321 108.800 0.207 0.000 2.442 100 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 100 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 100 G C 1.469 176.411 174.900 0.070 0.000 1.141 100 G CA 1.028 46.199 45.100 0.118 0.000 0.763 100 G HN 0.361 nan 8.290 nan 0.000 0.554 101 E N -0.481 119.748 120.200 0.049 0.000 2.031 101 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 101 E C 1.369 177.972 176.600 0.005 0.000 0.994 101 E CA 0.187 56.598 56.400 0.019 0.000 0.800 101 E CB -0.149 29.552 29.700 0.002 0.000 0.752 101 E HN 0.335 nan 8.360 nan 0.000 0.447 105 A N 1.433 124.266 122.820 0.021 0.000 1.902 105 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 105 A C 1.884 179.481 177.584 0.020 0.000 1.181 105 A CA 2.120 54.163 52.037 0.011 0.000 0.623 105 A CB -0.344 18.653 19.000 -0.004 0.000 0.818 105 A HN 0.308 nan 8.150 nan 0.000 0.443 106 E N 0.096 120.317 120.200 0.035 0.000 2.072 106 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 106 E C 2.157 178.816 176.600 0.099 0.000 0.985 106 E CA 1.693 58.129 56.400 0.061 0.000 0.801 106 E CB -0.496 29.244 29.700 0.066 0.000 0.750 106 E HN 0.435 nan 8.360 nan 0.000 0.452 107 S N -0.760 114.995 115.700 0.091 0.000 2.382 107 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 107 S C 1.872 176.539 174.600 0.111 0.000 1.027 107 S CA 1.091 59.358 58.200 0.111 0.000 0.991 107 S CB -0.456 62.793 63.200 0.081 0.000 0.823 107 S HN 0.392 nan 8.310 nan 0.000 0.469 108 L N 1.704 122.964 121.223 0.062 0.000 2.265 108 L HA 0.001 4.341 4.340 -0.000 0.000 0.215 108 L C 2.128 178.996 176.870 -0.004 0.000 1.117 108 L CA 1.628 56.487 54.840 0.032 0.000 0.782 108 L CB -0.451 41.614 42.059 0.011 0.000 0.914 108 L HN 0.220 nan 8.230 nan 0.000 0.441 109 K N -1.387 119.001 120.400 -0.021 0.000 2.113 109 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 109 K C 1.635 178.008 176.600 -0.378 0.000 1.047 109 K CA 1.878 58.052 56.287 -0.190 0.000 0.928 109 K CB -0.176 32.211 32.500 -0.188 0.000 0.716 109 K HN 0.317 nan 8.250 nan 0.000 0.446 110 F N -0.922 119.032 119.950 0.008 0.000 2.532 110 F HA 0.106 4.633 4.527 -0.000 0.000 0.278 110 F C 0.741 176.545 175.800 0.008 0.000 0.975 110 F CA -0.245 57.760 58.000 0.008 0.000 1.292 110 F CB 0.382 39.387 39.000 0.010 0.000 1.112 110 F HN -0.302 nan 8.300 nan 0.000 0.703 111 V N 2.869 122.897 119.914 0.190 0.000 2.350 111 V HA 0.289 4.409 4.120 -0.000 0.000 0.276 111 V C -1.877 174.255 176.094 0.063 0.000 1.028 111 V CA -1.859 60.507 62.300 0.111 0.000 0.860 111 V CB 1.658 33.539 31.823 0.097 0.000 0.990 111 V HN -0.048 nan 8.190 nan 0.000 0.453 112 P HA -0.032 nan 4.420 nan 0.000 0.226 112 P C 1.041 178.356 177.300 0.025 0.000 1.153 112 P CA 1.093 64.208 63.100 0.026 0.000 0.777 112 P CB 0.030 31.742 31.700 0.020 0.000 0.794 113 T N -4.269 110.303 114.554 0.031 0.000 3.278 113 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 113 T C 1.574 176.291 174.700 0.030 0.000 1.039 113 T CA 0.211 62.327 62.100 0.027 0.000 0.935 113 T CB -0.532 68.351 68.868 0.026 0.000 1.034 113 T HN -0.051 nan 8.240 nan 0.000 0.575 114 A N 2.649 125.489 122.820 0.034 0.000 1.986 114 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 114 A C 2.200 179.802 177.584 0.030 0.000 1.171 114 A CA 1.612 53.672 52.037 0.037 0.000 0.640 114 A CB -0.919 18.105 19.000 0.040 0.000 0.811 114 A HN 0.899 nan 8.150 nan 0.000 0.451 115 I N -2.963 117.621 120.570 0.024 0.000 2.916 115 I HA -0.083 4.087 4.170 -0.000 0.000 0.267 115 I C 1.463 177.592 176.117 0.020 0.000 1.263 115 I CA 0.947 62.259 61.300 0.020 0.000 1.471 115 I CB -0.293 37.716 38.000 0.015 0.000 1.089 115 I HN 0.196 nan 8.210 nan 0.000 0.468 116 L N 0.647 121.884 121.223 0.022 0.000 2.492 116 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 116 L C 1.445 178.329 176.870 0.023 0.000 1.132 116 L CA 0.055 54.907 54.840 0.021 0.000 0.850 116 L CB -0.432 41.639 42.059 0.020 0.000 0.966 116 L HN 0.274 nan 8.230 nan 0.000 0.454 117 S N 0.563 116.279 115.700 0.027 0.000 2.528 117 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 117 S C 0.943 175.561 174.600 0.030 0.000 1.297 117 S CA -0.471 57.747 58.200 0.030 0.000 1.052 117 S CB 0.627 63.849 63.200 0.037 0.000 0.917 117 S HN 0.275 nan 8.310 nan 0.000 0.492 118 R N 2.677 123.194 120.500 0.028 0.000 2.507 118 R HA 0.166 4.506 4.340 -0.000 0.000 0.298 118 R C 0.107 176.425 176.300 0.030 0.000 0.999 118 R CA -0.180 55.936 56.100 0.027 0.000 1.082 118 R CB 0.234 30.547 30.300 0.021 0.000 1.246 118 R HN 0.682 nan 8.270 nan 0.000 0.553 119 Q N 0.901 120.724 119.800 0.037 0.000 2.304 119 Q HA -0.026 4.314 4.340 -0.000 0.000 0.301 119 Q C 0.204 176.234 176.000 0.050 0.000 1.063 119 Q CA 0.977 56.806 55.803 0.043 0.000 0.947 119 Q CB 0.945 29.716 28.738 0.056 0.000 1.201 119 Q HN -0.011 nan 8.270 nan 0.000 0.389 120 T N -0.085 114.492 114.554 0.039 0.000 2.626 120 T HA 0.850 5.200 4.350 -0.000 0.000 0.279 120 T C -1.935 172.769 174.700 0.006 0.000 0.983 120 T CA -0.115 62.009 62.100 0.040 0.000 1.059 120 T CB 1.643 70.527 68.868 0.027 0.000 1.396 120 T HN 0.673 nan 8.240 nan 0.000 0.519 121 A N -0.377 122.427 122.820 -0.026 0.000 2.589 121 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 121 A C -0.347 177.155 177.584 -0.136 0.000 1.062 121 A CA -0.017 51.925 52.037 -0.159 0.000 0.686 121 A CB 1.293 20.051 19.000 -0.402 0.000 1.282 121 A HN 1.380 nan 8.150 nan 0.000 0.404 122 G N -0.372 108.328 108.800 -0.166 0.000 2.645 122 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 122 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 122 G C -1.786 173.044 174.900 -0.116 0.000 1.415 122 G CA -0.680 44.356 45.100 -0.106 0.000 0.785 122 G HN 0.879 nan 8.290 nan 0.000 0.483 123 L N 0.291 121.468 121.223 -0.075 0.000 2.322 123 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 123 L C 0.320 177.163 176.870 -0.045 0.000 1.014 123 L CA -0.789 54.012 54.840 -0.066 0.000 0.815 123 L CB 2.194 44.221 42.059 -0.054 0.000 1.247 123 L HN 0.459 nan 8.230 nan 0.000 0.421 124 R N 2.311 122.787 120.500 -0.041 0.000 2.247 124 R HA 0.519 4.859 4.340 -0.000 0.000 0.329 124 R C 0.618 176.904 176.300 -0.024 0.000 1.014 124 R CA 0.598 56.681 56.100 -0.028 0.000 0.907 124 R CB 0.729 31.015 30.300 -0.024 0.000 1.146 124 R HN 0.891 nan 8.270 nan 0.000 0.499 125 G N 4.097 112.885 108.800 -0.021 0.000 2.574 125 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.301 125 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.301 125 G C 0.189 175.074 174.900 -0.023 0.000 1.166 125 G CA 0.617 45.706 45.100 -0.018 0.000 0.971 125 G HN 0.757 nan 8.290 nan 0.000 0.542 126 D N 0.622 121.009 120.400 -0.021 0.000 2.349 126 D HA 0.376 5.016 4.640 -0.000 0.000 0.214 126 D C 0.936 177.217 176.300 -0.031 0.000 1.063 126 D CA 0.751 54.735 54.000 -0.027 0.000 0.847 126 D CB 0.176 40.964 40.800 -0.020 0.000 0.933 126 D HN 0.418 nan 8.370 nan 0.000 0.513 127 S N 0.703 116.384 115.700 -0.030 0.000 2.452 127 S HA 0.349 4.819 4.470 -0.000 0.000 0.284 127 S C -0.351 174.214 174.600 -0.059 0.000 1.171 127 S CA -0.861 57.319 58.200 -0.034 0.000 1.064 127 S CB 1.119 64.306 63.200 -0.021 0.000 0.967 127 S HN 0.259 nan 8.310 nan 0.000 0.484 128 L N 5.470 126.646 121.223 -0.078 0.000 2.305 128 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 128 L C -0.943 175.849 176.870 -0.129 0.000 1.085 128 L CA 0.161 54.922 54.840 -0.132 0.000 0.813 128 L CB 0.125 42.084 42.059 -0.167 0.000 1.157 128 L HN 0.584 nan 8.230 nan 0.000 0.436 129 I N 5.809 126.285 120.570 -0.157 0.000 2.436 129 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 129 I C -0.993 175.018 176.117 -0.177 0.000 1.010 129 I CA -0.802 60.426 61.300 -0.120 0.000 1.098 129 I CB 1.919 39.873 38.000 -0.076 0.000 1.266 129 I HN 0.262 nan 8.210 nan 0.000 0.434 130 V N 5.118 124.953 119.914 -0.132 0.000 2.638 130 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 130 V C -0.370 175.708 176.094 -0.026 0.000 1.052 130 V CA -0.854 61.368 62.300 -0.129 0.000 0.885 130 V CB 2.059 33.803 31.823 -0.132 0.000 0.999 130 V HN 0.701 nan 8.190 nan 0.000 0.424 131 N N 4.692 123.390 118.700 -0.003 0.000 2.422 131 N HA 0.613 5.353 4.740 -0.000 0.000 0.264 131 N C -0.863 174.678 175.510 0.052 0.000 1.063 131 N CA -0.498 52.567 53.050 0.024 0.000 0.959 131 N CB 1.174 39.675 38.487 0.023 0.000 1.087 131 N HN 0.510 nan 8.380 nan 0.000 0.483 132 L N 2.758 124.013 121.223 0.052 0.000 2.365 132 L HA 0.624 4.964 4.340 -0.000 0.000 0.267 132 L C -1.925 174.975 176.870 0.050 0.000 1.033 132 L CA -2.107 52.770 54.840 0.062 0.000 0.802 132 L CB 0.946 43.042 42.059 0.062 0.000 1.267 132 L HN 0.317 nan 8.230 nan 0.000 0.457 133 P HA 0.130 nan 4.420 nan 0.000 0.307 133 P C 0.133 177.452 177.300 0.031 0.000 1.306 133 P CA -0.245 62.878 63.100 0.038 0.000 0.742 133 P CB 0.569 32.292 31.700 0.038 0.000 1.349 134 G N -1.186 107.629 108.800 0.025 0.000 2.641 134 G HA2 0.024 3.984 3.960 -0.000 0.000 0.207 134 G HA3 0.024 3.984 3.960 -0.000 0.000 0.207 134 G C 0.295 175.204 174.900 0.015 0.000 1.137 134 G CA 0.059 45.172 45.100 0.022 0.000 0.824 134 G HN 0.303 nan 8.290 nan 0.000 0.547 135 K N 1.212 121.616 120.400 0.008 0.000 2.350 135 K HA 0.164 4.484 4.320 -0.000 0.000 0.279 135 K C -1.677 174.916 176.600 -0.012 0.000 1.027 135 K CA -1.450 54.835 56.287 -0.004 0.000 0.969 135 K CB 1.724 34.216 32.500 -0.014 0.000 0.954 135 K HN -0.086 nan 8.250 nan 0.000 0.474 136 P HA -0.255 nan 4.420 nan 0.000 0.215 136 P C 1.082 178.357 177.300 -0.041 0.000 1.157 136 P CA 1.452 64.535 63.100 -0.027 0.000 0.874 136 P CB 0.213 31.897 31.700 -0.026 0.000 0.790 137 K N -0.340 120.028 120.400 -0.054 0.000 2.032 137 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 137 K C 2.007 178.562 176.600 -0.075 0.000 1.048 137 K CA 2.032 58.271 56.287 -0.080 0.000 0.927 137 K CB -0.379 32.050 32.500 -0.118 0.000 0.712 137 K HN 0.027 nan 8.250 nan 0.000 0.441 138 S N 0.977 116.643 115.700 -0.056 0.000 2.383 138 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 138 S C 1.916 176.519 174.600 0.004 0.000 1.026 138 S CA 1.129 59.314 58.200 -0.025 0.000 0.981 138 S CB -0.242 62.955 63.200 -0.006 0.000 0.818 138 S HN 0.266 nan 8.310 nan 0.000 0.472 139 I N 1.397 121.966 120.570 -0.000 0.000 2.163 139 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 139 I C 2.771 178.892 176.117 0.007 0.000 1.085 139 I CA 1.235 62.540 61.300 0.009 0.000 1.347 139 I CB -0.208 37.789 38.000 -0.005 0.000 1.044 139 I HN 0.159 nan 8.210 nan 0.000 0.408 140 R N 1.324 121.813 120.500 -0.018 0.000 2.091 140 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 140 R C 1.988 178.313 176.300 0.043 0.000 1.136 140 R CA 1.776 57.867 56.100 -0.015 0.000 0.959 140 R CB -0.415 29.862 30.300 -0.038 0.000 0.856 140 R HN 0.376 nan 8.270 nan 0.000 0.437 141 E N -0.957 119.263 120.200 0.033 0.000 2.107 141 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 141 E C 2.153 178.808 176.600 0.091 0.000 0.982 141 E CA 1.207 57.645 56.400 0.063 0.000 0.809 141 E CB -0.296 29.433 29.700 0.048 0.000 0.756 141 E HN 0.391 nan 8.360 nan 0.000 0.459 142 C N 0.635 119.987 119.300 0.086 0.000 2.413 142 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 142 C C 2.482 177.561 174.990 0.147 0.000 1.228 142 C CA 0.825 59.907 59.018 0.106 0.000 1.731 142 C CB -0.988 26.811 27.740 0.097 0.000 2.042 142 C HN 0.393 nan 8.230 nan 0.000 0.468 143 L N 0.566 121.889 121.223 0.166 0.000 2.083 143 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 143 L C 2.383 179.437 176.870 0.307 0.000 1.083 143 L CA 1.887 56.888 54.840 0.268 0.000 0.752 143 L CB -0.806 41.387 42.059 0.224 0.000 0.899 143 L HN 0.365 nan 8.230 nan 0.000 0.433 144 D N 0.032 120.577 120.400 0.241 0.000 2.149 144 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 144 D C 2.141 178.505 176.300 0.106 0.000 0.990 144 D CA 1.529 55.634 54.000 0.175 0.000 0.839 144 D CB 0.056 40.937 40.800 0.135 0.000 0.948 144 D HN 0.364 nan 8.370 nan 0.000 0.460 145 A N 0.248 123.129 122.820 0.102 0.000 1.898 145 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 145 A C 2.340 179.942 177.584 0.030 0.000 1.183 145 A CA 1.639 53.708 52.037 0.052 0.000 0.622 145 A CB -0.363 18.664 19.000 0.045 0.000 0.824 145 A HN 0.224 nan 8.150 nan 0.000 0.444 146 V N -4.697 115.268 119.914 0.086 0.000 3.125 146 V HA 0.152 4.272 4.120 -0.000 0.000 0.249 146 V C 2.095 178.262 176.094 0.121 0.000 1.113 146 V CA 1.054 63.381 62.300 0.044 0.000 1.106 146 V CB -0.913 30.987 31.823 0.128 0.000 0.768 146 V HN 0.307 nan 8.190 nan 0.000 0.468 147 F N 2.617 122.600 119.950 0.055 0.000 2.202 147 F HA 0.070 4.597 4.527 -0.000 0.000 0.301 147 F C -0.231 175.535 175.800 -0.057 0.000 1.082 147 F CA 1.745 59.757 58.000 0.020 0.000 1.313 147 F CB -1.162 37.835 39.000 -0.006 0.000 1.024 147 F HN 0.279 nan 8.300 nan 0.000 0.495 148 P HA -0.169 nan 4.420 nan 0.000 0.221 148 P C 0.952 178.225 177.300 -0.046 0.000 1.145 148 P CA 1.854 64.940 63.100 -0.023 0.000 0.795 148 P CB -0.197 31.500 31.700 -0.006 0.000 0.775 149 A N -1.861 120.915 122.820 -0.074 0.000 2.195 149 A HA 0.084 4.404 4.320 -0.000 0.000 0.210 149 A C 1.938 179.504 177.584 -0.030 0.000 1.165 149 A CA 0.299 52.321 52.037 -0.024 0.000 0.806 149 A CB -0.984 17.961 19.000 -0.093 0.000 0.847 149 A HN 0.103 nan 8.150 nan 0.000 0.482 150 I N 0.066 120.503 120.570 -0.221 0.000 2.277 150 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 150 I C -0.692 175.239 176.117 -0.310 0.000 1.094 150 I CA 0.808 61.931 61.300 -0.294 0.000 1.393 150 I CB -0.815 36.853 38.000 -0.552 0.000 1.078 150 I HN 0.140 nan 8.210 nan 0.000 0.417 151 P HA -0.227 nan 4.420 nan 0.000 0.215 151 P C 1.533 178.743 177.300 -0.151 0.000 1.153 151 P CA 1.469 64.400 63.100 -0.282 0.000 0.853 151 P CB -0.139 31.386 31.700 -0.291 0.000 0.788 152 Y N -0.280 119.904 120.300 -0.193 0.000 2.224 152 Y HA -0.252 4.298 4.550 0.000 0.000 0.289 152 Y C 2.490 178.350 175.900 -0.067 0.000 1.146 152 Y CA 0.809 58.840 58.100 -0.115 0.000 1.182 152 Y CB -1.227 37.200 38.460 -0.055 0.000 0.983 152 Y HN 0.007 nan 8.280 nan 0.000 0.524 153 C N 0.157 119.384 119.300 -0.122 0.000 2.413 153 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 153 C C 2.740 177.623 174.990 -0.178 0.000 1.236 153 C CA 1.531 60.456 59.018 -0.156 0.000 1.735 153 C CB -1.513 26.219 27.740 -0.013 0.000 2.031 153 C HN 0.625 nan 8.230 nan 0.000 0.474 154 I N 0.828 121.308 120.570 -0.150 0.000 2.226 154 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 154 I C 2.208 178.255 176.117 -0.117 0.000 1.100 154 I CA 1.855 63.083 61.300 -0.120 0.000 1.374 154 I CB -0.681 37.254 38.000 -0.108 0.000 1.057 154 I HN 0.328 nan 8.210 nan 0.000 0.413 155 D N 1.174 121.487 120.400 -0.145 0.000 2.133 155 D HA -0.115 4.525 4.640 -0.000 0.000 0.192 155 D C 1.285 177.496 176.300 -0.149 0.000 1.001 155 D CA 1.052 54.990 54.000 -0.103 0.000 0.844 155 D CB -0.397 40.356 40.800 -0.078 0.000 0.944 155 D HN 0.177 nan 8.370 nan 0.000 0.447 159 G N 1.575 110.374 108.800 -0.003 0.000 2.532 159 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 159 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 159 G C -2.320 172.605 174.900 0.041 0.000 1.349 159 G CA -0.900 44.206 45.100 0.011 0.000 1.038 159 G HN -0.118 nan 8.290 nan 0.000 0.518 160 P HA 0.054 nan 4.420 nan 0.000 0.269 160 P C -1.334 176.032 177.300 0.110 0.000 1.215 160 P CA -0.085 63.070 63.100 0.093 0.000 0.780 160 P CB 0.497 32.253 31.700 0.093 0.000 0.898 161 Y N 2.636 122.955 120.300 0.032 0.000 2.556 161 Y HA 0.238 4.788 4.550 -0.000 0.000 0.352 161 Y C 0.115 176.043 175.900 0.046 0.000 1.006 161 Y CA -0.218 57.901 58.100 0.031 0.000 1.277 161 Y CB -0.096 38.381 38.460 0.029 0.000 1.136 161 Y HN 0.156 nan 8.280 nan 0.000 0.523 162 L N 6.350 127.495 121.223 -0.130 0.000 2.331 162 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 162 L C -0.149 176.694 176.870 -0.045 0.000 1.106 162 L CA -0.120 54.701 54.840 -0.031 0.000 0.824 162 L CB 0.812 42.848 42.059 -0.038 0.000 1.142 162 L HN 0.575 nan 8.230 nan 0.000 0.443 163 E N 2.117 122.372 120.200 0.093 0.000 2.183 163 E HA 0.406 4.756 4.350 -0.000 0.000 0.271 163 E C -1.311 175.352 176.600 0.105 0.000 0.919 163 E CA -0.647 55.825 56.400 0.120 0.000 0.781 163 E CB 2.226 32.034 29.700 0.180 0.000 1.140 163 E HN 0.536 nan 8.360 nan 0.000 0.402 164 C N 2.014 121.366 119.300 0.087 0.000 2.529 164 C HA 0.305 4.765 4.460 -0.000 0.000 0.329 164 C C 0.377 175.409 174.990 0.071 0.000 1.194 164 C CA -0.998 58.071 59.018 0.084 0.000 1.779 164 C CB 0.898 28.680 27.740 0.070 0.000 2.322 164 C HN 0.716 nan 8.230 nan 0.000 0.500 165 N N 1.488 120.231 118.700 0.073 0.000 2.406 165 N HA 0.013 4.753 4.740 -0.000 0.000 0.269 165 N C 0.840 176.377 175.510 0.045 0.000 1.210 165 N CA 0.397 53.485 53.050 0.063 0.000 0.966 165 N CB 0.107 38.639 38.487 0.074 0.000 1.293 165 N HN 0.662 nan 8.380 nan 0.000 0.491 166 E N 1.997 122.220 120.200 0.037 0.000 2.516 166 E HA -0.060 4.290 4.350 -0.000 0.000 0.199 166 E C 1.201 177.816 176.600 0.025 0.000 1.069 166 E CA 0.286 56.701 56.400 0.025 0.000 0.876 166 E CB 0.124 29.838 29.700 0.024 0.000 0.843 166 E HN 0.716 nan 8.360 nan 0.000 0.530 167 A N 0.483 123.322 122.820 0.031 0.000 2.067 167 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 167 A C 2.143 179.747 177.584 0.034 0.000 1.158 167 A CA 0.966 53.021 52.037 0.031 0.000 0.661 167 A CB 0.212 19.231 19.000 0.033 0.000 0.801 167 A HN 0.143 nan 8.150 nan 0.000 0.452 168 V N -2.234 117.704 119.914 0.041 0.000 3.090 168 V HA 0.406 4.526 4.120 -0.000 0.000 0.237 168 V C 0.327 176.436 176.094 0.026 0.000 1.209 168 V CA 0.747 63.083 62.300 0.059 0.000 1.209 168 V CB 0.444 32.329 31.823 0.103 0.000 0.971 168 V HN 0.425 nan 8.190 nan 0.000 0.477 169 I N 0.925 121.478 120.570 -0.027 0.000 2.752 169 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 169 I C -1.273 174.807 176.117 -0.061 0.000 1.219 169 I CA -0.465 60.762 61.300 -0.121 0.000 1.030 169 I CB 2.119 39.844 38.000 -0.458 0.000 1.259 169 I HN 0.164 nan 8.210 nan 0.000 0.423 170 K N 6.755 127.132 120.400 -0.037 0.000 2.473 170 K HA 0.593 4.912 4.320 -0.000 0.000 0.246 170 K C -2.882 173.728 176.600 0.016 0.000 1.011 170 K CA -1.564 54.723 56.287 0.000 0.000 0.984 170 K CB 0.879 33.390 32.500 0.019 0.000 1.250 170 K HN 0.151 nan 8.250 nan 0.000 0.454 171 P HA 0.081 nan 4.420 nan 0.000 0.271 171 P C -1.149 176.167 177.300 0.026 0.000 1.218 171 P CA -0.298 62.802 63.100 0.000 0.000 0.780 171 P CB 0.340 32.008 31.700 -0.053 0.000 0.901 172 F N 3.237 123.126 119.950 -0.102 0.000 2.415 172 F HA 0.453 4.980 4.527 -0.000 0.000 0.348 172 F C 0.299 175.978 175.800 -0.201 0.000 1.119 172 F CA -0.528 57.395 58.000 -0.129 0.000 1.069 172 F CB 1.074 39.998 39.000 -0.127 0.000 1.124 172 F HN 0.143 nan 8.300 nan 0.000 0.472 173 R N 6.527 126.487 120.500 -0.901 0.000 2.422 173 R HA 0.373 4.713 4.340 -0.000 0.000 0.307 173 R C -2.308 173.376 176.300 -1.028 0.000 1.004 173 R CA -1.648 53.957 56.100 -0.824 0.000 0.882 173 R CB 1.220 31.311 30.300 -0.348 0.000 1.164 173 R HN 0.503 nan 8.270 nan 0.000 0.489 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.762 63.100 -0.564 0.000 0.800 174 P CB 0.000 31.488 31.700 -0.353 0.000 0.726