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 2xg2_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 2.013 122.413 120.400 0.001 0.000 2.453 2 K HA 0.399 4.719 4.320 0.000 0.000 0.280 2 K C 0.121 176.714 176.600 -0.012 0.000 1.045 2 K CA 0.101 56.385 56.287 -0.004 0.000 1.059 2 K CB 0.298 32.796 32.500 -0.003 0.000 0.901 2 K HN 0.516 nan 8.250 nan 0.000 0.475 3 V N 0.827 120.730 119.914 -0.020 0.000 2.888 3 V HA 0.541 4.661 4.120 0.000 0.000 0.309 3 V C -0.292 175.783 176.094 -0.032 0.000 1.114 3 V CA -1.132 61.149 62.300 -0.032 0.000 0.940 3 V CB 1.893 33.684 31.823 -0.053 0.000 1.021 3 V HN 0.551 nan 8.190 nan 0.000 0.426 4 I N 4.538 125.089 120.570 -0.032 0.000 2.315 4 I HA 0.418 4.588 4.170 0.000 0.000 0.291 4 I C 0.149 176.244 176.117 -0.037 0.000 1.006 4 I CA -0.416 60.867 61.300 -0.028 0.000 1.265 4 I CB 1.505 39.492 38.000 -0.022 0.000 1.387 4 I HN 0.592 nan 8.210 nan 0.000 0.475 5 L N 6.401 127.603 121.223 -0.035 0.000 2.505 5 L HA 0.396 4.736 4.340 0.000 0.000 0.226 5 L C 0.521 177.371 176.870 -0.034 0.000 1.211 5 L CA -0.019 54.798 54.840 -0.039 0.000 0.828 5 L CB 0.253 42.295 42.059 -0.030 0.000 1.331 5 L HN 0.562 nan 8.230 nan 0.000 0.513 6 L N -1.749 119.454 121.223 -0.034 0.000 3.155 6 L HA 0.256 4.596 4.340 0.000 0.000 0.223 6 L C -0.468 176.389 176.870 -0.022 0.000 1.680 6 L CA -0.762 54.061 54.840 -0.029 0.000 2.242 6 L CB 0.015 42.052 42.059 -0.037 0.000 2.134 6 L HN 0.281 nan 8.230 nan 0.000 0.660 7 E N 3.671 123.857 120.200 -0.024 0.000 2.175 7 E HA 0.047 4.397 4.350 0.000 0.000 0.247 7 E C -2.246 174.350 176.600 -0.008 0.000 1.259 7 E CA -1.086 55.306 56.400 -0.014 0.000 0.969 7 E CB -0.776 28.915 29.700 -0.016 0.000 1.051 7 E HN 0.090 nan 8.360 nan 0.000 0.448 8 P HA -0.123 nan 4.420 nan 0.000 0.265 8 P C -0.703 176.606 177.300 0.015 0.000 1.167 8 P CA 0.003 63.105 63.100 0.004 0.000 0.760 8 P CB 0.599 32.302 31.700 0.005 0.000 0.783 9 L N 1.759 122.997 121.223 0.024 0.000 2.445 9 L HA 0.389 4.729 4.340 0.000 0.000 0.262 9 L C -0.154 176.745 176.870 0.049 0.000 0.974 9 L CA -1.070 53.796 54.840 0.044 0.000 0.822 9 L CB 1.649 43.749 42.059 0.067 0.000 1.339 9 L HN 0.290 nan 8.230 nan 0.000 0.409 10 E N 2.729 122.958 120.200 0.049 0.000 2.565 10 E HA -0.133 4.217 4.350 0.000 0.000 0.268 10 E C 0.722 177.357 176.600 0.058 0.000 1.000 10 E CA 1.508 57.934 56.400 0.045 0.000 0.964 10 E CB 0.283 30.006 29.700 0.040 0.000 0.955 10 E HN 0.768 nan 8.360 nan 0.000 0.459 11 N N 1.341 120.069 118.700 0.048 0.000 2.946 11 N HA -0.224 4.516 4.740 0.000 0.000 0.207 11 N C -1.210 174.334 175.510 0.057 0.000 0.906 11 N CA 1.688 54.771 53.050 0.055 0.000 1.035 11 N CB -1.128 37.404 38.487 0.076 0.000 0.998 11 N HN 0.350 nan 8.380 nan 0.000 0.595 12 L N 0.250 121.503 121.223 0.050 0.000 2.410 12 L HA 0.685 5.025 4.340 0.000 0.000 0.270 12 L C 1.446 178.329 176.870 0.022 0.000 0.983 12 L CA -0.808 54.053 54.840 0.035 0.000 0.822 12 L CB 1.776 43.853 42.059 0.031 0.000 1.285 12 L HN 0.158 nan 8.230 nan 0.000 0.409 13 G N 1.194 110.003 108.800 0.015 0.000 2.777 13 G HA2 -0.075 3.885 3.960 0.000 0.000 0.286 13 G HA3 -0.075 3.885 3.960 0.000 0.000 0.286 13 G C -0.197 174.708 174.900 0.007 0.000 1.283 13 G CA -0.239 44.867 45.100 0.010 0.000 1.060 13 G HN 0.673 nan 8.290 nan 0.000 0.641 14 D N -1.536 118.867 120.400 0.005 0.000 2.360 14 D HA 0.145 4.785 4.640 0.000 0.000 0.242 14 D C 1.062 177.361 176.300 -0.001 0.000 1.184 14 D CA -0.377 53.624 54.000 0.003 0.000 0.930 14 D CB 1.483 42.285 40.800 0.003 0.000 1.161 14 D HN 0.140 nan 8.370 nan 0.000 0.447 15 V N 1.600 121.512 119.914 -0.003 0.000 3.233 15 V HA 0.069 4.189 4.120 0.000 0.000 0.290 15 V C 1.167 177.257 176.094 -0.008 0.000 1.275 15 V CA 1.288 63.583 62.300 -0.008 0.000 1.375 15 V CB 0.251 32.070 31.823 -0.007 0.000 0.980 15 V HN 0.910 nan 8.190 nan 0.000 0.521 16 G N 3.883 112.676 108.800 -0.011 0.000 2.371 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.299 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.299 16 G C -0.098 174.797 174.900 -0.008 0.000 1.014 16 G CA 1.009 46.103 45.100 -0.010 0.000 1.097 16 G HN 1.355 nan 8.290 nan 0.000 0.512 17 Q N -1.032 118.762 119.800 -0.010 0.000 2.375 17 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 17 Q C 0.485 176.480 176.000 -0.010 0.000 1.074 17 Q CA -0.726 55.072 55.803 -0.007 0.000 0.808 17 Q CB 2.263 30.999 28.738 -0.004 0.000 1.327 17 Q HN 0.766 nan 8.270 nan 0.000 0.441 18 V N 1.850 121.761 119.914 -0.006 0.000 2.008 18 V HA 0.307 4.427 4.120 0.000 0.000 0.262 18 V C 0.037 176.129 176.094 -0.004 0.000 1.580 18 V CA -0.451 61.845 62.300 -0.007 0.000 1.515 18 V CB -0.018 31.803 31.823 -0.004 0.000 1.474 18 V HN 0.423 nan 8.190 nan 0.000 0.504 19 V N 3.129 123.039 119.914 -0.007 0.000 2.743 19 V HA 0.517 4.637 4.120 0.000 0.000 0.301 19 V C -0.023 176.070 176.094 -0.002 0.000 1.057 19 V CA -0.144 62.155 62.300 -0.002 0.000 1.006 19 V CB 1.983 33.805 31.823 -0.001 0.000 1.024 19 V HN 0.976 nan 8.190 nan 0.000 0.473 20 D N 3.451 123.857 120.400 0.010 0.000 2.193 20 D HA 0.611 5.251 4.640 0.000 0.000 0.249 20 D C -0.137 176.183 176.300 0.033 0.000 1.034 20 D CA 0.096 54.106 54.000 0.016 0.000 0.902 20 D CB 1.875 42.687 40.800 0.020 0.000 1.182 20 D HN 0.557 nan 8.370 nan 0.000 0.436 21 V N -0.041 119.897 119.914 0.041 0.000 3.554 21 V HA 0.690 4.810 4.120 0.000 0.000 0.309 21 V C -1.101 175.057 176.094 0.105 0.000 1.435 21 V CA -0.937 61.418 62.300 0.092 0.000 0.978 21 V CB 0.796 32.653 31.823 0.057 0.000 1.144 21 V HN 0.329 nan 8.190 nan 0.000 0.479 22 K N 1.224 121.726 120.400 0.169 0.000 2.274 22 K HA 0.681 5.001 4.320 0.000 0.000 0.262 22 K C -2.247 174.431 176.600 0.131 0.000 0.961 22 K CA -2.508 53.859 56.287 0.134 0.000 0.833 22 K CB 1.665 34.245 32.500 0.134 0.000 1.102 22 K HN 0.392 nan 8.250 nan 0.000 0.436 23 P HA -0.267 nan 4.420 nan 0.000 0.219 23 P C 0.955 178.307 177.300 0.088 0.000 1.158 23 P CA 1.726 64.865 63.100 0.065 0.000 0.895 23 P CB 0.298 32.025 31.700 0.045 0.000 0.792 24 G N -1.827 107.031 108.800 0.097 0.000 2.421 24 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 24 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 24 G C 1.563 176.576 174.900 0.188 0.000 1.171 24 G CA 0.705 45.869 45.100 0.107 0.000 0.775 24 G HN 0.297 nan 8.290 nan 0.000 0.543 25 Y N 1.576 121.899 120.300 0.039 0.000 2.102 25 Y HA -0.239 4.311 4.550 0.000 0.000 0.280 25 Y C 3.064 179.032 175.900 0.112 0.000 1.178 25 Y CA 1.261 59.400 58.100 0.065 0.000 1.146 25 Y CB -0.032 38.455 38.460 0.045 0.000 0.968 25 Y HN 0.309 nan 8.280 nan 0.000 0.504 26 A N 0.633 123.529 122.820 0.127 0.000 1.855 26 A HA -0.173 4.147 4.320 0.000 0.000 0.215 26 A C 2.143 179.752 177.584 0.040 0.000 1.191 26 A CA 1.582 53.614 52.037 -0.007 0.000 0.613 26 A CB -0.675 18.308 19.000 -0.028 0.000 0.829 26 A HN 0.488 nan 8.150 nan 0.000 0.442 27 R N -0.346 120.192 120.500 0.062 0.000 2.120 27 R HA -0.048 4.292 4.340 0.000 0.000 0.234 27 R C 0.773 177.115 176.300 0.071 0.000 1.123 27 R CA 1.362 57.492 56.100 0.051 0.000 0.975 27 R CB -0.190 30.137 30.300 0.046 0.000 0.866 27 R HN 0.482 nan 8.270 nan 0.000 0.446 28 N N -1.352 117.421 118.700 0.122 0.000 2.205 28 N HA -0.011 4.729 4.740 0.000 0.000 0.201 28 N C 0.197 175.846 175.510 0.232 0.000 1.128 28 N CA 0.429 53.564 53.050 0.141 0.000 0.867 28 N CB 0.698 39.261 38.487 0.126 0.000 0.996 28 N HN 0.204 nan 8.380 nan 0.000 0.503 29 Y N 0.523 120.874 120.300 0.086 0.000 3.266 29 Y HA 0.291 4.841 4.550 0.000 0.000 0.189 29 Y C 1.766 177.679 175.900 0.023 0.000 0.895 29 Y CA -0.021 58.137 58.100 0.096 0.000 1.706 29 Y CB -0.386 38.223 38.460 0.249 0.000 1.449 29 Y HN -0.274 nan 8.280 nan 0.000 0.391 30 L N 0.335 121.515 121.223 -0.072 0.000 1.908 30 L HA -0.296 4.044 4.340 0.000 0.000 0.227 30 L C 2.220 178.985 176.870 -0.175 0.000 1.087 30 L CA 1.780 56.484 54.840 -0.227 0.000 0.797 30 L CB -1.298 40.629 42.059 -0.220 0.000 0.893 30 L HN 0.264 nan 8.230 nan 0.000 0.432 31 L N -0.293 120.869 121.223 -0.102 0.000 2.058 31 L HA -0.247 4.093 4.340 0.000 0.000 0.226 31 L C -0.114 176.712 176.870 -0.074 0.000 1.089 31 L CA 2.471 57.267 54.840 -0.073 0.000 0.799 31 L CB -2.308 39.726 42.059 -0.040 0.000 0.900 31 L HN 0.228 nan 8.230 nan 0.000 0.442 32 P HA -0.190 nan 4.420 nan 0.000 0.215 32 P C 1.315 178.562 177.300 -0.087 0.000 1.163 32 P CA 1.593 64.660 63.100 -0.054 0.000 0.894 32 P CB -0.076 31.609 31.700 -0.025 0.000 0.791 33 R N -1.791 118.613 120.500 -0.159 0.000 2.323 33 R HA 0.190 4.530 4.340 0.000 0.000 0.198 33 R C 1.178 177.395 176.300 -0.138 0.000 0.988 33 R CA 0.733 56.728 56.100 -0.175 0.000 1.041 33 R CB -0.627 29.488 30.300 -0.309 0.000 0.926 33 R HN 0.215 nan 8.270 nan 0.000 0.476 34 G N 1.372 110.101 108.800 -0.120 0.000 2.176 34 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 34 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 34 G C 0.486 175.326 174.900 -0.099 0.000 1.024 34 G CA -0.067 44.979 45.100 -0.090 0.000 0.755 34 G HN 0.301 nan 8.290 nan 0.000 0.507 35 L N -1.000 120.140 121.223 -0.139 0.000 2.611 35 L HA 0.575 4.915 4.340 0.000 0.000 0.229 35 L C 1.206 178.012 176.870 -0.107 0.000 1.137 35 L CA 0.897 55.660 54.840 -0.128 0.000 0.901 35 L CB -0.690 41.260 42.059 -0.182 0.000 1.098 35 L HN 0.859 nan 8.230 nan 0.000 0.456 36 A N -0.805 121.956 122.820 -0.099 0.000 2.456 36 A HA 0.698 5.018 4.320 0.000 0.000 0.294 36 A C -1.406 176.137 177.584 -0.068 0.000 1.057 36 A CA -0.428 51.560 52.037 -0.082 0.000 0.623 36 A CB 1.252 20.189 19.000 -0.104 0.000 1.338 36 A HN -0.210 nan 8.150 nan 0.000 0.464 37 V N -0.478 119.403 119.914 -0.055 0.000 3.206 37 V HA 0.495 4.615 4.120 0.000 0.000 0.305 37 V C -0.828 175.245 176.094 -0.036 0.000 1.257 37 V CA -0.654 61.621 62.300 -0.042 0.000 1.057 37 V CB 2.020 33.823 31.823 -0.033 0.000 1.075 37 V HN 0.866 nan 8.190 nan 0.000 0.443 38 L N 1.711 122.918 121.223 -0.027 0.000 2.380 38 L HA 0.483 4.823 4.340 0.000 0.000 0.273 38 L C 1.134 177.994 176.870 -0.017 0.000 1.138 38 L CA 0.008 54.835 54.840 -0.021 0.000 0.832 38 L CB 0.827 42.877 42.059 -0.015 0.000 1.124 38 L HN 0.832 nan 8.230 nan 0.000 0.454 39 A N 1.616 124.427 122.820 -0.014 0.000 2.604 39 A HA 0.113 4.433 4.320 0.000 0.000 0.248 39 A C 0.848 178.427 177.584 -0.007 0.000 1.466 39 A CA -0.232 51.798 52.037 -0.011 0.000 1.222 39 A CB -1.438 17.557 19.000 -0.009 0.000 0.945 39 A HN 0.752 nan 8.150 nan 0.000 0.600 40 T N -2.510 112.039 114.554 -0.008 0.000 2.853 40 T HA 0.183 4.533 4.350 0.000 0.000 0.298 40 T C 0.775 175.471 174.700 -0.005 0.000 0.978 40 T CA 0.036 62.132 62.100 -0.006 0.000 1.152 40 T CB 0.683 69.548 68.868 -0.006 0.000 0.914 40 T HN 0.577 nan 8.240 nan 0.000 0.539 41 E N 1.955 122.153 120.200 -0.004 0.000 2.164 41 E HA -0.256 4.094 4.350 0.000 0.000 0.206 41 E C 2.144 178.742 176.600 -0.004 0.000 1.032 41 E CA 1.588 57.987 56.400 -0.003 0.000 0.832 41 E CB -0.363 29.336 29.700 -0.002 0.000 0.742 41 E HN 0.777 nan 8.360 nan 0.000 0.460 42 S N -0.040 115.658 115.700 -0.004 0.000 2.420 42 S HA -0.167 4.303 4.470 0.000 0.000 0.237 42 S C 1.427 176.023 174.600 -0.005 0.000 1.023 42 S CA 1.475 59.672 58.200 -0.004 0.000 0.991 42 S CB -0.038 63.159 63.200 -0.004 0.000 0.792 42 S HN 0.252 nan 8.310 nan 0.000 0.488 43 N N 0.093 118.789 118.700 -0.006 0.000 2.564 43 N HA 0.120 4.860 4.740 0.000 0.000 0.202 43 N C 1.396 176.901 175.510 -0.007 0.000 1.052 43 N CA 0.303 53.348 53.050 -0.008 0.000 0.872 43 N CB -0.887 37.594 38.487 -0.010 0.000 1.303 43 N HN 0.261 nan 8.380 nan 0.000 0.440 44 L N 2.822 124.041 121.223 -0.007 0.000 2.197 44 L HA -0.182 4.158 4.340 0.000 0.000 0.215 44 L C 2.048 178.916 176.870 -0.004 0.000 1.095 44 L CA 1.822 56.658 54.840 -0.006 0.000 0.764 44 L CB -0.388 41.668 42.059 -0.005 0.000 0.897 44 L HN 0.271 nan 8.230 nan 0.000 0.436 45 K N -1.649 118.749 120.400 -0.004 0.000 2.168 45 K HA 0.171 4.491 4.320 0.000 0.000 0.201 45 K C 1.771 178.369 176.600 -0.003 0.000 1.049 45 K CA 0.845 57.130 56.287 -0.003 0.000 0.974 45 K CB -0.602 31.897 32.500 -0.002 0.000 0.792 45 K HN 0.135 nan 8.250 nan 0.000 0.463 46 A N 1.173 123.990 122.820 -0.004 0.000 2.248 46 A HA 0.020 4.340 4.320 0.000 0.000 0.210 46 A C 1.880 179.461 177.584 -0.004 0.000 1.174 46 A CA 0.536 52.570 52.037 -0.004 0.000 0.750 46 A CB -0.457 18.540 19.000 -0.005 0.000 0.780 46 A HN 0.367 nan 8.150 nan 0.000 0.478 47 L N -1.146 120.075 121.223 -0.004 0.000 2.145 47 L HA 0.138 4.478 4.340 0.000 0.000 0.201 47 L C 1.982 178.850 176.870 -0.003 0.000 1.075 47 L CA 1.644 56.481 54.840 -0.004 0.000 0.773 47 L CB -0.224 41.832 42.059 -0.005 0.000 0.936 47 L HN 0.247 nan 8.230 nan 0.000 0.451 48 E N -0.022 120.176 120.200 -0.002 0.000 2.267 48 E HA -0.149 4.201 4.350 0.000 0.000 0.197 48 E C 2.072 178.672 176.600 -0.000 0.000 0.998 48 E CA 1.091 57.491 56.400 -0.001 0.000 0.830 48 E CB -0.294 29.406 29.700 -0.001 0.000 0.751 48 E HN 0.580 nan 8.360 nan 0.000 0.491 49 A N 0.167 122.986 122.820 -0.001 0.000 2.066 49 A HA -0.089 4.231 4.320 0.000 0.000 0.218 49 A C 1.828 179.411 177.584 -0.001 0.000 1.157 49 A CA 0.863 52.899 52.037 -0.001 0.000 0.670 49 A CB -0.097 18.902 19.000 -0.002 0.000 0.804 49 A HN 0.094 nan 8.150 nan 0.000 0.453 50 R N -0.709 119.790 120.500 -0.001 0.000 2.173 50 R HA 0.139 4.479 4.340 0.000 0.000 0.208 50 R C 1.414 177.715 176.300 0.001 0.000 1.035 50 R CA 0.484 56.583 56.100 -0.001 0.000 1.004 50 R CB -0.111 30.188 30.300 -0.002 0.000 0.917 50 R HN 0.373 nan 8.270 nan 0.000 0.462 51 I N 1.620 122.191 120.570 0.001 0.000 2.330 51 I HA -0.180 3.990 4.170 0.000 0.000 0.229 51 I C 2.452 178.571 176.117 0.004 0.000 1.063 51 I CA 1.338 62.639 61.300 0.003 0.000 1.367 51 I CB -1.141 36.860 38.000 0.002 0.000 1.158 51 I HN 0.070 nan 8.210 nan 0.000 0.411 52 R N 2.529 123.031 120.500 0.003 0.000 2.140 52 R HA -0.139 4.201 4.340 0.000 0.000 0.250 52 R C 1.529 177.831 176.300 0.003 0.000 1.150 52 R CA 1.796 57.898 56.100 0.003 0.000 0.966 52 R CB -1.284 29.018 30.300 0.002 0.000 0.869 52 R HN 0.322 nan 8.270 nan 0.000 0.445 53 A N -0.111 122.710 122.820 0.002 0.000 2.916 53 A HA 0.172 4.492 4.320 0.000 0.000 0.254 53 A C 0.722 178.308 177.584 0.003 0.000 1.544 53 A CA -0.170 51.868 52.037 0.002 0.000 1.224 53 A CB 0.080 19.080 19.000 0.001 0.000 1.012 53 A HN 0.430 nan 8.150 nan 0.000 0.636 54 Q N -2.372 117.431 119.800 0.005 0.000 1.835 54 Q HA 0.093 4.433 4.340 0.000 0.000 0.166 54 Q C 1.579 177.586 176.000 0.011 0.000 0.676 54 Q CA 1.045 56.853 55.803 0.007 0.000 0.752 54 Q CB -0.425 28.317 28.738 0.007 0.000 1.193 54 Q HN 0.607 nan 8.270 nan 0.000 0.372 55 A N 0.741 123.566 122.820 0.010 0.000 1.924 55 A HA 0.080 4.400 4.320 0.000 0.000 0.211 55 A C 1.743 179.334 177.584 0.011 0.000 1.198 55 A CA 1.181 53.226 52.037 0.012 0.000 0.657 55 A CB -0.001 19.005 19.000 0.010 0.000 0.852 55 A HN 0.055 nan 8.150 nan 0.000 0.454 56 K N -0.713 119.692 120.400 0.008 0.000 2.417 56 K HA 0.164 4.484 4.320 0.000 0.000 0.196 56 K C 1.013 177.616 176.600 0.004 0.000 1.023 56 K CA -0.021 56.270 56.287 0.006 0.000 1.122 56 K CB 0.063 32.566 32.500 0.004 0.000 0.850 56 K HN 0.298 nan 8.250 nan 0.000 0.521 57 R N 0.948 121.451 120.500 0.005 0.000 2.748 57 R HA 0.206 4.546 4.340 0.000 0.000 0.395 57 R C 0.342 176.643 176.300 0.002 0.000 1.128 57 R CA -0.027 56.075 56.100 0.002 0.000 1.042 57 R CB 0.316 30.617 30.300 0.002 0.000 1.392 57 R HN 0.196 nan 8.270 nan 0.000 0.582 58 L N -0.227 120.999 121.223 0.006 0.000 2.817 58 L HA 0.431 4.771 4.340 0.000 0.000 0.248 58 L C 0.808 177.678 176.870 -0.000 0.000 1.133 58 L CA 0.168 55.013 54.840 0.009 0.000 0.935 58 L CB 0.659 42.733 42.059 0.026 0.000 1.266 58 L HN 0.233 nan 8.230 nan 0.000 0.535 59 A N -0.037 122.781 122.820 -0.002 0.000 2.604 59 A HA 0.089 4.410 4.320 0.000 0.000 0.248 59 A C 1.012 178.582 177.584 -0.023 0.000 1.466 59 A CA 0.334 52.366 52.037 -0.008 0.000 1.222 59 A CB -0.407 18.592 19.000 -0.002 0.000 0.945 59 A HN 0.356 nan 8.150 nan 0.000 0.600 60 E N -0.535 119.642 120.200 -0.040 0.000 2.564 60 E HA 0.027 4.377 4.350 0.000 0.000 0.203 60 E C 1.489 178.032 176.600 -0.094 0.000 0.867 60 E CA 0.571 56.941 56.400 -0.050 0.000 1.250 60 E CB -0.101 29.579 29.700 -0.034 0.000 1.215 60 E HN 0.583 nan 8.360 nan 0.000 0.566 61 R N 0.957 121.372 120.500 -0.142 0.000 2.206 61 R HA 0.207 4.547 4.340 0.000 0.000 0.198 61 R C 2.074 178.020 176.300 -0.589 0.000 0.986 61 R CA 0.605 56.540 56.100 -0.276 0.000 1.029 61 R CB 0.043 30.213 30.300 -0.218 0.000 0.966 61 R HN -0.114 nan 8.270 nan 0.000 0.487 62 K N 0.634 120.818 120.400 -0.360 0.000 2.202 62 K HA 0.224 4.544 4.320 0.000 0.000 0.201 62 K C 1.033 177.609 176.600 -0.040 0.000 1.051 62 K CA 1.228 57.409 56.287 -0.176 0.000 0.977 62 K CB 0.375 32.966 32.500 0.150 0.000 0.792 62 K HN 0.190 nan 8.250 nan 0.000 0.469 63 A N 0.379 123.172 122.820 -0.046 0.000 2.431 63 A HA 0.186 4.506 4.320 0.000 0.000 0.239 63 A C 0.802 178.368 177.584 -0.030 0.000 1.230 63 A CA -0.080 51.947 52.037 -0.017 0.000 0.928 63 A CB 0.379 19.377 19.000 -0.003 0.000 1.006 63 A HN 0.174 nan 8.150 nan 0.000 0.520 64 E N -1.550 118.617 120.200 -0.056 0.000 2.603 64 E HA 0.215 4.565 4.350 0.000 0.000 0.218 64 E C 1.505 178.072 176.600 -0.055 0.000 0.878 64 E CA 0.813 57.186 56.400 -0.046 0.000 1.348 64 E CB -0.018 29.659 29.700 -0.038 0.000 1.318 64 E HN 0.399 nan 8.360 nan 0.000 0.673 65 A N 1.764 124.529 122.820 -0.091 0.000 2.206 65 A HA -0.110 4.210 4.320 0.000 0.000 0.211 65 A C 1.961 179.519 177.584 -0.043 0.000 1.158 65 A CA 1.135 53.126 52.037 -0.076 0.000 0.761 65 A CB -0.422 18.493 19.000 -0.141 0.000 0.801 65 A HN 0.280 nan 8.150 nan 0.000 0.473 66 E N 0.046 120.222 120.200 -0.040 0.000 2.158 66 E HA -0.123 4.227 4.350 0.000 0.000 0.191 66 E C 1.621 178.208 176.600 -0.022 0.000 0.982 66 E CA 0.460 56.855 56.400 -0.009 0.000 0.823 66 E CB -0.374 29.329 29.700 0.006 0.000 0.766 66 E HN 0.505 nan 8.360 nan 0.000 0.468 67 R N 0.331 120.812 120.500 -0.031 0.000 2.377 67 R HA -0.020 4.320 4.340 0.000 0.000 0.207 67 R C 0.634 176.901 176.300 -0.055 0.000 1.075 67 R CA 0.236 56.314 56.100 -0.037 0.000 1.035 67 R CB -0.237 30.043 30.300 -0.032 0.000 0.857 67 R HN 0.174 nan 8.270 nan 0.000 0.475 68 L N 0.705 121.889 121.223 -0.064 0.000 3.035 68 L HA 0.120 4.460 4.340 0.000 0.000 0.232 68 L C 0.697 177.496 176.870 -0.118 0.000 1.341 68 L CA 0.818 55.591 54.840 -0.111 0.000 1.177 68 L CB -0.200 41.780 42.059 -0.133 0.000 1.555 68 L HN -0.039 nan 8.230 nan 0.000 0.473 69 K N -1.809 118.541 120.400 -0.083 0.000 2.195 69 K HA 0.083 4.403 4.320 0.000 0.000 0.153 69 K C 0.890 177.457 176.600 -0.055 0.000 1.989 69 K CA 0.256 56.503 56.287 -0.066 0.000 1.067 69 K CB 0.148 32.627 32.500 -0.035 0.000 1.964 69 K HN 0.286 nan 8.250 nan 0.000 0.482 70 E N 0.840 121.008 120.200 -0.054 0.000 2.371 70 E HA 0.034 4.384 4.350 0.000 0.000 0.194 70 E C 1.646 178.205 176.600 -0.069 0.000 1.012 70 E CA 1.331 57.702 56.400 -0.049 0.000 0.860 70 E CB 0.376 30.053 29.700 -0.039 0.000 0.811 70 E HN 0.548 nan 8.360 nan 0.000 0.502 71 I N -3.778 116.737 120.570 -0.091 0.000 4.398 71 I HA 0.099 4.269 4.170 0.000 0.000 0.310 71 I C 0.958 176.985 176.117 -0.151 0.000 1.232 71 I CA -0.054 61.165 61.300 -0.135 0.000 1.312 71 I CB 0.393 38.299 38.000 -0.158 0.000 1.347 71 I HN -0.158 nan 8.210 nan 0.000 0.454 72 L N 1.847 122.994 121.223 -0.127 0.000 3.084 72 L HA 0.405 4.745 4.340 0.000 0.000 0.238 72 L C 0.969 177.780 176.870 -0.098 0.000 1.327 72 L CA 0.112 54.882 54.840 -0.117 0.000 1.094 72 L CB 0.207 42.192 42.059 -0.123 0.000 1.477 72 L HN 0.321 nan 8.230 nan 0.000 0.514 73 E N 1.455 121.608 120.200 -0.079 0.000 2.520 73 E HA -0.039 4.311 4.350 0.000 0.000 0.201 73 E C 0.866 177.443 176.600 -0.040 0.000 0.894 73 E CA 0.469 56.836 56.400 -0.055 0.000 1.161 73 E CB 0.313 29.985 29.700 -0.047 0.000 1.137 73 E HN 0.416 nan 8.360 nan 0.000 0.510 74 N N 1.063 119.736 118.700 -0.044 0.000 2.758 74 N HA 0.230 4.970 4.740 0.000 0.000 0.293 74 N C -1.149 174.339 175.510 -0.036 0.000 1.273 74 N CA -0.185 52.845 53.050 -0.033 0.000 1.022 74 N CB 0.560 39.028 38.487 -0.031 0.000 1.334 74 N HN 0.064 nan 8.380 nan 0.000 0.519 75 L N 0.951 122.152 121.223 -0.036 0.000 2.441 75 L HA 0.400 4.740 4.340 0.000 0.000 0.270 75 L C 0.018 176.882 176.870 -0.010 0.000 0.973 75 L CA -0.462 54.360 54.840 -0.030 0.000 0.842 75 L CB 1.467 43.492 42.059 -0.056 0.000 1.239 75 L HN 0.414 nan 8.230 nan 0.000 0.406 76 T N 1.136 115.691 114.554 0.002 0.000 2.908 76 T HA 0.132 4.482 4.350 0.000 0.000 0.325 76 T C 0.910 175.620 174.700 0.016 0.000 1.092 76 T CA 0.455 62.562 62.100 0.012 0.000 1.125 76 T CB 0.629 69.507 68.868 0.016 0.000 1.016 76 T HN 0.661 nan 8.240 nan 0.000 0.550 77 L N 2.162 123.398 121.223 0.022 0.000 2.630 77 L HA 0.329 4.669 4.340 0.000 0.000 0.180 77 L C 0.255 177.141 176.870 0.025 0.000 1.221 77 L CA 0.181 55.035 54.840 0.024 0.000 0.853 77 L CB -0.132 41.944 42.059 0.027 0.000 1.172 77 L HN 1.045 nan 8.230 nan 0.000 0.508 78 T N 2.282 116.856 114.554 0.032 0.000 0.709 78 T HA -0.123 4.227 4.350 0.000 0.000 0.756 78 T C -0.433 174.282 174.700 0.026 0.000 0.989 78 T CA 0.125 62.244 62.100 0.032 0.000 3.990 78 T CB -0.900 67.984 68.868 0.027 0.000 2.255 78 T HN 0.229 nan 8.240 nan 0.000 0.391 79 I N 6.863 127.451 120.570 0.029 0.000 2.389 79 I HA 0.131 4.301 4.170 0.000 0.000 0.295 79 I C -0.677 175.449 176.117 0.015 0.000 1.117 79 I CA -2.091 59.221 61.300 0.020 0.000 1.317 79 I CB 0.581 38.595 38.000 0.023 0.000 1.431 79 I HN 0.418 nan 8.210 nan 0.000 0.521 80 P HA -0.029 nan 4.420 nan 0.000 0.274 80 P C -0.041 177.237 177.300 -0.037 0.000 1.370 80 P CA 0.495 63.587 63.100 -0.014 0.000 0.760 80 P CB -0.083 31.608 31.700 -0.016 0.000 1.308 81 V N 2.359 122.262 119.914 -0.019 0.000 2.327 81 V HA 0.148 4.268 4.120 0.000 0.000 0.272 81 V C 1.497 177.620 176.094 0.048 0.000 1.019 81 V CA -1.008 61.268 62.300 -0.039 0.000 0.814 81 V CB 0.887 32.718 31.823 0.014 0.000 1.040 81 V HN 0.117 nan 8.190 nan 0.000 0.440 82 R N 3.764 124.265 120.500 0.001 0.000 0.918 82 R HA 0.263 4.603 4.340 0.000 0.000 0.051 82 R C 0.437 176.950 176.300 0.356 0.000 0.418 82 R CA 1.226 57.406 56.100 0.134 0.000 2.138 82 R CB -0.689 29.663 30.300 0.086 0.000 0.465 82 R HN 1.301 nan 8.270 nan 0.000 0.799 83 A N -2.486 120.634 122.820 0.500 0.000 2.332 83 A HA 0.468 4.788 4.320 0.000 0.000 0.293 83 A C 0.050 177.669 177.584 0.058 0.000 1.014 83 A CA -0.208 51.962 52.037 0.221 0.000 0.566 83 A CB -0.397 18.662 19.000 0.098 0.000 1.483 83 A HN 0.858 nan 8.150 nan 0.000 0.603 84 G N -1.236 107.523 108.800 -0.067 0.000 3.137 84 G HA2 0.434 4.394 3.960 0.000 0.000 0.163 84 G HA3 0.434 4.394 3.960 0.000 0.000 0.163 84 G C 0.560 175.458 174.900 -0.004 0.000 1.602 84 G CA 1.040 46.110 45.100 -0.051 0.000 1.067 84 G HN 0.950 nan 8.290 nan 0.000 0.568 85 E N -0.707 119.488 120.200 -0.009 0.000 2.318 85 E HA 0.128 4.478 4.350 0.000 0.000 0.193 85 E C 0.107 176.714 176.600 0.012 0.000 0.998 85 E CA 0.983 57.387 56.400 0.006 0.000 0.859 85 E CB 0.144 29.846 29.700 0.003 0.000 0.812 85 E HN 0.425 nan 8.360 nan 0.000 0.492 86 T N -1.558 112.999 114.554 0.005 0.000 4.001 86 T HA 0.344 4.694 4.350 0.000 0.000 0.230 86 T C -0.147 174.557 174.700 0.006 0.000 0.576 86 T CA -0.707 61.404 62.100 0.018 0.000 0.893 86 T CB -0.274 68.608 68.868 0.023 0.000 1.284 86 T HN 0.041 nan 8.240 nan 0.000 0.491 87 K N 1.219 121.617 120.400 -0.003 0.000 2.657 87 K HA 0.173 4.493 4.320 0.000 0.000 0.126 87 K C -0.043 176.533 176.600 -0.041 0.000 1.333 87 K CA -0.561 55.712 56.287 -0.023 0.000 1.072 87 K CB 0.558 33.031 32.500 -0.045 0.000 1.240 87 K HN 0.608 nan 8.250 nan 0.000 0.388 88 I N 1.419 121.979 120.570 -0.015 0.000 3.361 88 I HA -0.382 3.788 4.170 0.000 0.000 0.126 88 I C -0.969 175.151 176.117 0.004 0.000 0.953 88 I CA 1.164 62.470 61.300 0.010 0.000 2.756 88 I CB 0.126 38.129 38.000 0.004 0.000 1.027 88 I HN 0.200 nan 8.210 nan 0.000 0.346 89 Y N 6.195 126.489 120.300 -0.010 0.000 2.313 89 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 89 Y C 1.346 177.237 175.900 -0.015 0.000 1.071 89 Y CA 0.429 58.523 58.100 -0.009 0.000 1.169 89 Y CB 1.357 39.815 38.460 -0.004 0.000 1.192 89 Y HN 0.948 nan 8.280 nan 0.000 0.487 90 G N 1.753 110.695 108.800 0.237 0.000 2.176 90 G HA2 -0.380 3.580 3.960 0.000 0.000 0.253 90 G HA3 -0.380 3.580 3.960 0.000 0.000 0.253 90 G C 0.781 175.711 174.900 0.049 0.000 0.979 90 G CA 0.603 45.772 45.100 0.114 0.000 0.641 90 G HN 1.203 nan 8.290 nan 0.000 0.530 91 S N -2.726 112.992 115.700 0.031 0.000 2.868 91 S HA -0.303 4.167 4.470 0.000 0.000 0.270 91 S C 1.267 175.844 174.600 -0.038 0.000 1.300 91 S CA 1.691 59.885 58.200 -0.011 0.000 1.362 91 S CB -1.445 61.749 63.200 -0.009 0.000 1.685 91 S HN 2.262 nan 8.310 nan 0.000 0.682 92 V N 0.661 120.557 119.914 -0.030 0.000 4.760 92 V HA -0.168 3.952 4.120 0.000 0.000 0.419 92 V C 0.253 176.304 176.094 -0.072 0.000 0.686 92 V CA 1.717 63.981 62.300 -0.061 0.000 1.642 92 V CB -1.751 30.001 31.823 -0.118 0.000 1.965 92 V HN 0.747 nan 8.190 nan 0.000 0.481 93 T N 2.870 117.399 114.554 -0.041 0.000 2.887 93 T HA 0.713 5.063 4.350 0.000 0.000 0.292 93 T C 1.193 175.883 174.700 -0.017 0.000 1.087 93 T CA 0.256 62.337 62.100 -0.033 0.000 1.009 93 T CB 1.953 70.809 68.868 -0.020 0.000 1.203 93 T HN 1.103 nan 8.240 nan 0.000 0.518 94 A N 1.437 124.252 122.820 -0.010 0.000 1.954 94 A HA -0.228 4.092 4.320 0.000 0.000 0.222 94 A C 2.041 179.632 177.584 0.012 0.000 1.199 94 A CA 2.339 54.380 52.037 0.006 0.000 0.657 94 A CB -0.635 18.369 19.000 0.006 0.000 0.823 94 A HN 0.838 nan 8.150 nan 0.000 0.463 95 K N -0.738 119.667 120.400 0.007 0.000 1.984 95 K HA -0.091 4.229 4.320 0.000 0.000 0.209 95 K C 0.900 177.506 176.600 0.010 0.000 1.046 95 K CA 1.192 57.485 56.287 0.010 0.000 0.934 95 K CB -0.259 32.245 32.500 0.007 0.000 0.717 95 K HN 0.368 nan 8.250 nan 0.000 0.438 96 D N 0.543 120.945 120.400 0.004 0.000 2.387 96 D HA -0.042 4.598 4.640 0.000 0.000 0.257 96 D C 1.046 177.349 176.300 0.004 0.000 1.198 96 D CA 0.922 54.924 54.000 0.003 0.000 0.945 96 D CB 0.087 40.887 40.800 -0.000 0.000 0.907 96 D HN 0.314 nan 8.370 nan 0.000 0.518 97 I N -1.045 119.531 120.570 0.010 0.000 4.738 97 I HA 0.049 4.219 4.170 0.000 0.000 0.315 97 I C 2.013 178.146 176.117 0.027 0.000 1.214 97 I CA 0.061 61.371 61.300 0.016 0.000 1.337 97 I CB 0.114 38.125 38.000 0.018 0.000 1.433 97 I HN -0.155 nan 8.210 nan 0.000 0.472 98 A N 1.426 124.265 122.820 0.032 0.000 2.123 98 A HA -0.091 4.229 4.320 0.000 0.000 0.214 98 A C 2.156 179.758 177.584 0.031 0.000 1.152 98 A CA 1.109 53.172 52.037 0.042 0.000 0.728 98 A CB -0.361 18.669 19.000 0.050 0.000 0.814 98 A HN 0.491 nan 8.150 nan 0.000 0.464 99 E N 1.130 121.343 120.200 0.022 0.000 2.077 99 E HA -0.099 4.251 4.350 0.000 0.000 0.193 99 E C 1.059 177.669 176.600 0.016 0.000 0.989 99 E CA 1.638 58.048 56.400 0.017 0.000 0.800 99 E CB -0.480 29.226 29.700 0.011 0.000 0.746 99 E HN 0.476 nan 8.360 nan 0.000 0.452 100 A N 0.791 123.621 122.820 0.017 0.000 2.911 100 A HA 0.377 4.697 4.320 0.000 0.000 0.304 100 A C 1.240 178.835 177.584 0.018 0.000 1.144 100 A CA -0.375 51.672 52.037 0.017 0.000 0.988 100 A CB -0.175 18.834 19.000 0.015 0.000 1.141 100 A HN 0.195 nan 8.150 nan 0.000 0.552 101 L N 0.183 121.417 121.223 0.018 0.000 2.313 101 L HA 0.029 4.369 4.340 0.000 0.000 0.214 101 L C 2.058 178.928 176.870 -0.000 0.000 1.119 101 L CA 2.606 57.450 54.840 0.006 0.000 0.809 101 L CB -0.026 42.042 42.059 0.016 0.000 0.933 101 L HN 0.485 nan 8.230 nan 0.000 0.449 102 S N -2.632 113.076 115.700 0.014 0.000 2.593 102 S HA 0.064 4.534 4.470 0.000 0.000 0.235 102 S C 2.023 176.644 174.600 0.035 0.000 1.059 102 S CA -0.154 58.059 58.200 0.021 0.000 0.953 102 S CB -0.376 62.835 63.200 0.018 0.000 0.897 102 S HN 0.357 nan 8.310 nan 0.000 0.507 103 R N 1.708 122.223 120.500 0.026 0.000 2.094 103 R HA -0.199 4.141 4.340 0.000 0.000 0.239 103 R C 2.418 178.737 176.300 0.031 0.000 1.137 103 R CA 2.023 58.136 56.100 0.021 0.000 0.943 103 R CB -0.614 29.695 30.300 0.014 0.000 0.850 103 R HN 0.615 nan 8.270 nan 0.000 0.433 104 Q N -1.419 118.413 119.800 0.053 0.000 2.290 104 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 104 Q C 0.341 176.440 176.000 0.165 0.000 0.991 104 Q CA 2.116 57.976 55.803 0.095 0.000 0.893 104 Q CB 0.079 28.880 28.738 0.105 0.000 0.913 104 Q HN 0.490 nan 8.270 nan 0.000 0.428 105 H N -3.489 115.573 119.070 -0.013 0.000 5.308 105 H HA 0.480 5.036 4.556 0.000 0.000 0.126 105 H C -0.765 174.556 175.328 -0.012 0.000 1.315 105 H CA 0.364 56.404 56.048 -0.013 0.000 0.198 105 H CB 1.473 31.225 29.762 -0.016 0.000 1.678 105 H HN 0.038 nan 8.280 nan 0.000 0.191 106 G N -0.188 108.706 108.800 0.156 0.000 3.411 106 G HA2 0.411 4.371 3.960 0.000 0.000 0.241 106 G HA3 0.411 4.371 3.960 0.000 0.000 0.241 106 G C -0.835 174.098 174.900 0.054 0.000 3.906 106 G CA 0.273 45.413 45.100 0.066 0.000 0.435 106 G HN 0.362 nan 8.290 nan 0.000 0.284 107 V N -0.310 119.626 119.914 0.036 0.000 3.110 107 V HA 0.445 4.565 4.120 0.000 0.000 0.233 107 V C 0.801 176.896 176.094 0.002 0.000 1.550 107 V CA 1.211 63.520 62.300 0.015 0.000 1.186 107 V CB 0.878 32.704 31.823 0.005 0.000 1.052 107 V HN 0.648 nan 8.190 nan 0.000 0.452 108 T N 0.621 115.173 114.554 -0.003 0.000 2.830 108 T HA 0.657 5.007 4.350 0.000 0.000 0.322 108 T C -1.427 173.269 174.700 -0.005 0.000 1.501 108 T CA -0.134 61.962 62.100 -0.007 0.000 1.036 108 T CB 2.810 71.662 68.868 -0.027 0.000 1.379 108 T HN 0.204 nan 8.240 nan 0.000 0.493 109 I N 0.542 121.122 120.570 0.017 0.000 3.006 109 I HA 0.751 4.921 4.170 0.000 0.000 0.306 109 I C -2.011 174.157 176.117 0.084 0.000 1.250 109 I CA -0.489 60.831 61.300 0.032 0.000 0.996 109 I CB 2.539 40.558 38.000 0.031 0.000 1.261 109 I HN 0.757 nan 8.210 nan 0.000 0.442 110 D N 4.574 125.046 120.400 0.119 0.000 2.663 110 D HA 0.442 5.082 4.640 0.000 0.000 0.233 110 D C -2.447 173.941 176.300 0.147 0.000 1.240 110 D CA -0.479 53.632 54.000 0.184 0.000 0.774 110 D CB 3.091 44.149 40.800 0.431 0.000 1.443 110 D HN 0.246 nan 8.370 nan 0.000 0.441 111 P HA 0.178 nan 4.420 nan 0.000 0.220 111 P C 0.628 177.947 177.300 0.031 0.000 1.051 111 P CA 0.335 63.469 63.100 0.058 0.000 1.049 111 P CB 1.270 32.991 31.700 0.035 0.000 0.926 112 K N 0.537 120.936 120.400 -0.001 0.000 1.991 112 K HA 0.049 4.369 4.320 0.000 0.000 0.207 112 K C 1.231 177.790 176.600 -0.069 0.000 1.045 112 K CA 0.711 56.979 56.287 -0.031 0.000 0.937 112 K CB -0.420 32.054 32.500 -0.043 0.000 0.720 112 K HN -0.023 nan 8.250 nan 0.000 0.438 113 R N 1.927 122.329 120.500 -0.164 0.000 2.903 113 R HA -0.000 4.340 4.340 0.000 0.000 0.315 113 R C -0.707 175.491 176.300 -0.170 0.000 1.219 113 R CA 0.561 56.471 56.100 -0.317 0.000 0.977 113 R CB -0.796 28.990 30.300 -0.856 0.000 1.042 113 R HN 0.222 nan 8.270 nan 0.000 0.466 114 L N 0.771 121.957 121.223 -0.062 0.000 2.614 114 L HA 0.233 4.573 4.340 0.000 0.000 0.264 114 L C 0.277 177.155 176.870 0.015 0.000 0.940 114 L CA -0.589 54.264 54.840 0.021 0.000 0.903 114 L CB 2.006 44.093 42.059 0.047 0.000 1.306 114 L HN 0.460 nan 8.230 nan 0.000 0.410 115 A N 3.368 126.209 122.820 0.035 0.000 2.190 115 A HA 0.093 4.413 4.320 0.000 0.000 0.226 115 A C 0.271 177.877 177.584 0.037 0.000 1.402 115 A CA 0.123 52.179 52.037 0.031 0.000 1.288 115 A CB -0.688 18.338 19.000 0.043 0.000 0.833 115 A HN 0.451 nan 8.150 nan 0.000 0.564 116 L N 0.564 121.804 121.223 0.028 0.000 2.375 116 L HA 0.208 4.548 4.340 0.000 0.000 0.276 116 L C 0.998 177.878 176.870 0.016 0.000 1.162 116 L CA 0.177 55.031 54.840 0.024 0.000 0.991 116 L CB -0.437 41.629 42.059 0.013 0.000 1.315 116 L HN 0.552 nan 8.230 nan 0.000 0.431 117 E N 2.618 122.832 120.200 0.024 0.000 2.005 117 E HA -0.190 4.160 4.350 0.000 0.000 0.198 117 E C 0.301 176.908 176.600 0.012 0.000 1.010 117 E CA 1.415 57.826 56.400 0.019 0.000 0.825 117 E CB 0.122 29.838 29.700 0.027 0.000 0.769 117 E HN 0.506 nan 8.360 nan 0.000 0.456 118 K N 1.001 121.409 120.400 0.014 0.000 2.427 118 K HA 0.229 4.549 4.320 0.000 0.000 0.252 118 K C -2.717 173.878 176.600 -0.009 0.000 0.931 118 K CA -2.297 53.993 56.287 0.005 0.000 0.793 118 K CB 1.667 34.173 32.500 0.011 0.000 1.211 118 K HN -0.194 nan 8.250 nan 0.000 0.426 119 P HA -0.088 nan 4.420 nan 0.000 0.255 119 P C 0.894 178.156 177.300 -0.064 0.000 1.161 119 P CA 0.422 63.497 63.100 -0.042 0.000 0.768 119 P CB 0.271 31.953 31.700 -0.030 0.000 0.746 120 I N 1.978 122.470 120.570 -0.129 0.000 2.121 120 I HA -0.319 3.851 4.170 0.000 0.000 0.243 120 I C 1.628 177.670 176.117 -0.125 0.000 1.047 120 I CA 1.424 62.593 61.300 -0.218 0.000 1.308 120 I CB -0.454 37.234 38.000 -0.520 0.000 1.015 120 I HN 0.486 nan 8.210 nan 0.000 0.410 121 K N 1.917 122.257 120.400 -0.101 0.000 3.333 121 K HA -0.230 4.090 4.320 0.000 0.000 0.267 121 K C -0.413 176.168 176.600 -0.032 0.000 0.863 121 K CA 1.040 57.294 56.287 -0.056 0.000 0.646 121 K CB -0.987 31.491 32.500 -0.037 0.000 1.499 121 K HN 0.476 nan 8.250 nan 0.000 0.461 122 E N 1.017 121.198 120.200 -0.032 0.000 2.883 122 E HA 0.031 4.381 4.350 0.000 0.000 0.355 122 E C -0.512 176.154 176.600 0.110 0.000 0.939 122 E CA -0.552 55.873 56.400 0.043 0.000 0.783 122 E CB 0.528 30.279 29.700 0.086 0.000 1.361 122 E HN 0.121 nan 8.360 nan 0.000 0.413 123 L N 2.086 123.371 121.223 0.104 0.000 2.557 123 L HA 0.259 4.599 4.340 0.000 0.000 0.308 123 L C 0.928 177.979 176.870 0.302 0.000 1.283 123 L CA 2.709 57.640 54.840 0.153 0.000 0.847 123 L CB -0.238 41.878 42.059 0.096 0.000 1.088 123 L HN 0.871 nan 8.230 nan 0.000 0.537 124 G N 3.444 112.428 108.800 0.306 0.000 2.369 124 G HA2 0.011 3.971 3.960 0.000 0.000 0.295 124 G HA3 0.011 3.971 3.960 0.000 0.000 0.295 124 G C -1.185 173.853 174.900 0.230 0.000 1.298 124 G CA -0.702 44.539 45.100 0.236 0.000 0.940 124 G HN 0.468 nan 8.290 nan 0.000 0.536 125 E N 0.721 120.905 120.200 -0.026 0.000 2.267 125 E HA 0.425 4.775 4.350 0.000 0.000 0.241 125 E C -0.940 175.604 176.600 -0.093 0.000 0.950 125 E CA -0.237 56.170 56.400 0.012 0.000 0.776 125 E CB 0.532 30.216 29.700 -0.026 0.000 1.207 125 E HN 0.355 nan 8.360 nan 0.000 0.436 126 Y N -0.037 120.271 120.300 0.014 0.000 2.335 126 Y HA 0.387 4.937 4.550 0.000 0.000 0.323 126 Y C 0.747 176.656 175.900 0.015 0.000 1.224 126 Y CA -0.926 57.182 58.100 0.015 0.000 1.241 126 Y CB 1.280 39.750 38.460 0.017 0.000 1.235 126 Y HN -0.026 nan 8.280 nan 0.000 0.492 127 V N 4.656 124.656 119.914 0.143 0.000 2.722 127 V HA 0.139 4.259 4.120 0.000 0.000 0.260 127 V C -0.491 175.654 176.094 0.084 0.000 0.941 127 V CA -0.591 61.764 62.300 0.091 0.000 0.888 127 V CB 0.324 32.175 31.823 0.046 0.000 1.059 127 V HN 0.608 nan 8.190 nan 0.000 0.486 128 L N 1.917 123.199 121.223 0.099 0.000 2.985 128 L HA 0.723 5.063 4.340 0.000 0.000 0.201 128 L C 0.941 177.861 176.870 0.082 0.000 1.291 128 L CA 0.309 55.201 54.840 0.087 0.000 1.141 128 L CB 1.319 43.433 42.059 0.091 0.000 2.131 128 L HN 0.572 nan 8.230 nan 0.000 0.538 129 T N -2.348 112.259 114.554 0.089 0.000 2.773 129 T HA 0.513 4.863 4.350 0.000 0.000 0.278 129 T C -1.069 173.739 174.700 0.179 0.000 1.011 129 T CA -0.224 61.944 62.100 0.113 0.000 1.014 129 T CB 2.324 71.243 68.868 0.084 0.000 1.293 129 T HN 0.413 nan 8.240 nan 0.000 0.554 130 Y N -0.227 120.085 120.300 0.020 0.000 3.159 130 Y HA 0.705 5.255 4.550 0.000 0.000 0.299 130 Y C -1.187 174.727 175.900 0.023 0.000 1.666 130 Y CA -0.770 57.342 58.100 0.020 0.000 1.049 130 Y CB 1.225 39.696 38.460 0.018 0.000 1.413 130 Y HN 0.383 nan 8.280 nan 0.000 0.576 131 K N -0.196 120.159 120.400 -0.074 0.000 2.556 131 K HA 0.310 4.630 4.320 0.000 0.000 0.289 131 K C -2.597 174.064 176.600 0.102 0.000 1.040 131 K CA -1.262 55.016 56.287 -0.014 0.000 0.894 131 K CB 1.466 33.883 32.500 -0.139 0.000 1.547 131 K HN 0.358 nan 8.250 nan 0.000 0.417 132 P HA 0.131 nan 4.420 nan 0.000 0.258 132 P C 0.362 177.739 177.300 0.128 0.000 1.174 132 P CA 0.600 63.749 63.100 0.082 0.000 0.899 132 P CB 0.974 32.715 31.700 0.069 0.000 1.163 133 H N 1.901 120.998 119.070 0.044 0.000 1.867 133 H HA 0.212 4.768 4.556 0.000 0.000 0.245 133 H C -1.630 173.723 175.328 0.041 0.000 1.689 133 H CA 0.250 56.320 56.048 0.037 0.000 1.398 133 H CB -1.542 28.244 29.762 0.039 0.000 1.767 133 H HN -0.065 nan 8.280 nan 0.000 0.577 134 P HA 0.020 nan 4.420 nan 0.000 0.262 134 P C -1.029 176.334 177.300 0.105 0.000 1.199 134 P CA 0.317 63.471 63.100 0.090 0.000 0.763 134 P CB 0.251 32.001 31.700 0.084 0.000 0.790 135 E N 1.770 122.020 120.200 0.082 0.000 2.493 135 E HA 0.095 4.445 4.350 0.000 0.000 0.255 135 E C -0.020 176.636 176.600 0.093 0.000 0.999 135 E CA 0.257 56.717 56.400 0.100 0.000 0.934 135 E CB 0.137 29.878 29.700 0.069 0.000 0.940 135 E HN 0.072 nan 8.360 nan 0.000 0.473 136 V N 6.584 126.572 119.914 0.122 0.000 2.277 136 V HA 0.335 4.455 4.120 0.000 0.000 0.269 136 V C -2.343 173.792 176.094 0.068 0.000 1.036 136 V CA -2.486 59.853 62.300 0.066 0.000 0.821 136 V CB 1.062 32.890 31.823 0.010 0.000 1.052 136 V HN 0.546 nan 8.190 nan 0.000 0.462 137 P HA 0.282 nan 4.420 nan 0.000 0.279 137 P C -0.167 177.153 177.300 0.033 0.000 1.318 137 P CA 0.058 63.191 63.100 0.055 0.000 0.819 137 P CB 0.751 32.479 31.700 0.046 0.000 0.927 138 I N 3.860 124.451 120.570 0.034 0.000 2.472 138 I HA 0.097 4.267 4.170 0.000 0.000 0.290 138 I C 1.402 177.538 176.117 0.032 0.000 1.016 138 I CA -0.658 60.651 61.300 0.015 0.000 1.348 138 I CB 0.982 38.980 38.000 -0.003 0.000 1.417 138 I HN 0.315 nan 8.210 nan 0.000 0.521 139 Q N 6.815 126.629 119.800 0.022 0.000 2.344 139 Q HA 0.382 4.722 4.340 0.000 0.000 0.253 139 Q C -1.133 174.893 176.000 0.044 0.000 1.050 139 Q CA -0.182 55.641 55.803 0.033 0.000 0.912 139 Q CB 1.341 30.091 28.738 0.020 0.000 1.258 139 Q HN 0.583 nan 8.270 nan 0.000 0.443 140 L N 3.316 124.581 121.223 0.071 0.000 2.307 140 L HA 0.430 4.770 4.340 0.000 0.000 0.284 140 L C -0.918 176.017 176.870 0.107 0.000 1.023 140 L CA -0.771 54.115 54.840 0.078 0.000 0.810 140 L CB 1.328 43.436 42.059 0.081 0.000 1.231 140 L HN 0.629 nan 8.230 nan 0.000 0.423 141 K N 5.015 125.465 120.400 0.083 0.000 2.419 141 K HA 0.277 4.597 4.320 0.000 0.000 0.244 141 K C -0.654 176.002 176.600 0.092 0.000 1.045 141 K CA -0.574 55.770 56.287 0.094 0.000 1.004 141 K CB 1.593 34.130 32.500 0.061 0.000 1.376 141 K HN 0.364 nan 8.250 nan 0.000 0.460 142 V N 3.455 123.450 119.914 0.136 0.000 2.180 142 V HA -0.070 4.050 4.120 0.000 0.000 0.238 142 V C 0.670 176.823 176.094 0.099 0.000 1.337 142 V CA -0.047 62.309 62.300 0.095 0.000 1.338 142 V CB -1.434 30.433 31.823 0.074 0.000 1.431 142 V HN 0.734 nan 8.190 nan 0.000 0.498 143 S N 3.460 119.204 115.700 0.073 0.000 2.606 143 S HA 0.584 5.054 4.470 0.000 0.000 0.257 143 S C -0.005 174.638 174.600 0.072 0.000 1.327 143 S CA -0.723 57.516 58.200 0.066 0.000 0.984 143 S CB 1.572 64.801 63.200 0.048 0.000 0.941 143 S HN 0.380 nan 8.310 nan 0.000 0.576 144 V N -1.306 118.649 119.914 0.068 0.000 3.096 144 V HA 1.062 5.182 4.120 0.000 0.000 0.319 144 V C 0.610 176.751 176.094 0.079 0.000 1.103 144 V CA -0.246 62.103 62.300 0.082 0.000 1.016 144 V CB 0.188 32.053 31.823 0.069 0.000 1.090 144 V HN 1.461 nan 8.190 nan 0.000 0.449 145 V N 0.000 119.977 119.914 0.104 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 nan 62.300 nan 0.000 1.235 145 V CB 0.000 nan 31.823 nan 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556