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 3gjr_1_C DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.268 176.300 -0.054 0.000 2.045 34 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 34 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 35 N N 1.255 119.923 118.700 -0.054 0.000 2.236 35 N HA 0.133 4.873 4.740 -0.000 0.000 0.196 35 N C -0.589 174.859 175.510 -0.103 0.000 1.114 35 N CA -0.059 52.945 53.050 -0.076 0.000 0.859 35 N CB 0.987 39.446 38.487 -0.046 0.000 0.982 35 N HN 0.152 nan 8.380 nan 0.000 0.493 36 S N 0.307 115.955 115.700 -0.086 0.000 2.521 36 S HA 0.395 4.864 4.470 -0.000 0.000 0.295 36 S C -0.712 173.871 174.600 -0.028 0.000 1.098 36 S CA -0.605 57.563 58.200 -0.053 0.000 0.999 36 S CB 1.397 64.609 63.200 0.019 0.000 1.034 36 S HN 0.054 nan 8.310 nan 0.000 0.483 37 Y N 2.275 122.613 120.300 0.063 0.000 2.578 37 Y HA 0.077 4.627 4.550 -0.001 0.000 0.339 37 Y C 1.096 177.055 175.900 0.100 0.000 1.231 37 Y CA 0.294 58.445 58.100 0.085 0.000 1.461 37 Y CB 0.439 38.954 38.460 0.091 0.000 1.323 37 Y HN 0.487 nan 8.280 nan 0.000 0.590 38 K N 3.852 124.442 120.400 0.318 0.000 2.336 38 K HA 0.075 4.394 4.320 -0.000 0.000 0.290 38 K C -0.221 176.570 176.600 0.318 0.000 1.067 38 K CA -0.048 56.381 56.287 0.238 0.000 0.962 38 K CB 0.070 32.697 32.500 0.212 0.000 1.008 38 K HN 0.650 nan 8.250 nan 0.000 0.467 39 M N 3.753 123.480 119.600 0.211 0.000 2.576 39 M HA 0.018 4.498 4.480 -0.000 0.000 0.322 39 M C -0.115 176.270 176.300 0.141 0.000 1.184 39 M CA 0.102 55.518 55.300 0.194 0.000 0.967 39 M CB 0.251 32.932 32.600 0.136 0.000 1.372 39 M HN 0.549 nan 8.290 nan 0.000 0.509 40 D N -0.754 119.710 120.400 0.105 0.000 2.643 40 D HA 0.044 4.684 4.640 -0.000 0.000 0.244 40 D C -0.171 176.122 176.300 -0.011 0.000 1.257 40 D CA -0.274 53.740 54.000 0.023 0.000 0.831 40 D CB -0.216 40.567 40.800 -0.028 0.000 1.043 40 D HN 0.089 nan 8.370 nan 0.000 0.488 41 Y N 0.836 121.139 120.300 0.004 0.000 2.281 41 Y HA 0.212 4.762 4.550 -0.001 0.000 0.337 41 Y C -0.851 175.044 175.900 -0.009 0.000 1.304 41 Y CA -1.678 56.425 58.100 0.005 0.000 1.465 41 Y CB 0.055 38.523 38.460 0.013 0.000 1.350 41 Y HN -0.140 nan 8.280 nan 0.000 0.575 42 P HA -0.160 nan 4.420 nan 0.000 0.216 42 P C -0.821 176.513 177.300 0.057 0.000 1.150 42 P CA 1.699 64.848 63.100 0.082 0.000 0.843 42 P CB 0.284 32.030 31.700 0.076 0.000 0.787 43 E N -2.220 118.020 120.200 0.068 0.000 2.266 43 E HA 0.262 4.612 4.350 -0.000 0.000 0.268 43 E C 0.699 177.273 176.600 -0.043 0.000 0.879 43 E CA -0.688 55.713 56.400 0.002 0.000 0.762 43 E CB 1.217 30.917 29.700 0.001 0.000 1.199 43 E HN -0.186 nan 8.360 nan 0.000 0.422 44 M N 0.986 120.485 119.600 -0.167 0.000 2.229 44 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 44 M C 0.878 176.999 176.300 -0.299 0.000 1.063 44 M CA 1.328 56.413 55.300 -0.358 0.000 1.114 44 M CB -0.886 31.227 32.600 -0.811 0.000 1.387 44 M HN 0.835 nan 8.290 nan 0.000 0.420 45 G N -0.179 108.535 108.800 -0.144 0.000 2.353 45 G HA2 0.003 3.963 3.960 -0.000 0.000 0.615 45 G HA3 0.003 3.963 3.960 -0.000 0.000 0.615 45 G C -1.046 173.964 174.900 0.184 0.000 1.280 45 G CA -1.014 44.132 45.100 0.076 0.000 1.000 45 G HN 0.223 nan 8.290 nan 0.000 0.516 46 L N -1.025 120.360 121.223 0.270 0.000 2.439 46 L HA 0.670 5.009 4.340 -0.000 0.000 0.259 46 L C 0.542 177.391 176.870 -0.035 0.000 1.129 46 L CA -0.660 54.295 54.840 0.191 0.000 0.803 46 L CB 1.672 43.920 42.059 0.315 0.000 1.161 46 L HN 0.816 nan 8.230 nan 0.000 0.462 47 C N 3.308 122.507 119.300 -0.170 0.000 2.949 47 C HA 0.428 4.888 4.460 -0.000 0.000 0.306 47 C C -0.345 174.418 174.990 -0.378 0.000 1.045 47 C CA -0.676 58.044 59.018 -0.496 0.000 1.414 47 C CB -0.616 26.784 27.740 -0.567 0.000 1.854 47 C HN 0.488 nan 8.230 nan 0.000 0.487 48 I N 6.313 126.633 120.570 -0.415 0.000 2.337 48 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 48 I C 0.309 176.277 176.117 -0.248 0.000 1.046 48 I CA -0.162 61.007 61.300 -0.218 0.000 1.324 48 I CB 0.798 38.757 38.000 -0.070 0.000 1.409 48 I HN 0.546 nan 8.210 nan 0.000 0.494 49 I N 7.647 128.119 120.570 -0.165 0.000 2.359 49 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 49 I C 0.100 176.177 176.117 -0.068 0.000 1.018 49 I CA -0.380 60.839 61.300 -0.135 0.000 1.173 49 I CB 1.091 39.023 38.000 -0.114 0.000 1.326 49 I HN 0.323 nan 8.210 nan 0.000 0.462 50 I N 5.819 126.362 120.570 -0.045 0.000 2.312 50 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 50 I C -0.002 176.110 176.117 -0.009 0.000 1.031 50 I CA -0.168 61.125 61.300 -0.011 0.000 1.293 50 I CB 0.920 38.935 38.000 0.024 0.000 1.403 50 I HN 0.531 nan 8.210 nan 0.000 0.484 51 N N 6.059 124.747 118.700 -0.020 0.000 2.626 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.249 51 N C -1.131 174.349 175.510 -0.050 0.000 1.021 51 N CA -0.526 52.509 53.050 -0.024 0.000 0.886 51 N CB 0.517 38.987 38.487 -0.029 0.000 1.149 51 N HN 0.343 nan 8.380 nan 0.000 0.517 52 N N 2.277 120.952 118.700 -0.042 0.000 2.426 52 N HA 0.160 4.900 4.740 -0.000 0.000 0.257 52 N C 0.452 175.861 175.510 -0.168 0.000 1.002 52 N CA -0.141 52.813 53.050 -0.161 0.000 0.942 52 N CB 1.829 40.247 38.487 -0.116 0.000 1.112 52 N HN 0.586 nan 8.380 nan 0.000 0.499 53 K N 1.684 121.929 120.400 -0.259 0.000 2.367 53 K HA 0.209 4.528 4.320 -0.000 0.000 0.198 53 K C -0.498 176.014 176.600 -0.148 0.000 1.132 53 K CA 0.360 56.577 56.287 -0.118 0.000 0.941 53 K CB 0.488 32.943 32.500 -0.075 0.000 1.052 53 K HN 0.411 nan 8.250 nan 0.000 0.507 54 N N 0.593 119.064 118.700 -0.381 0.000 2.342 54 N HA 0.258 4.998 4.740 -0.000 0.000 0.293 54 N C -1.338 173.807 175.510 -0.608 0.000 1.026 54 N CA -0.282 52.598 53.050 -0.282 0.000 0.857 54 N CB 1.272 39.654 38.487 -0.175 0.000 1.256 54 N HN -0.098 nan 8.380 nan 0.000 0.484 55 F N 0.518 120.424 119.950 -0.074 0.000 2.522 55 F HA 0.314 4.839 4.527 -0.004 0.000 0.324 55 F C 1.245 176.974 175.800 -0.119 0.000 1.077 55 F CA -0.832 57.110 58.000 -0.098 0.000 0.944 55 F CB 0.843 39.836 39.000 -0.011 0.000 1.175 55 F HN 0.234 nan 8.300 nan 0.000 0.468 56 H N 1.929 121.101 119.070 0.170 0.000 2.913 56 H HA 0.048 4.605 4.556 0.001 0.000 0.365 56 H C 0.883 176.269 175.328 0.097 0.000 1.155 56 H CA 0.457 56.567 56.048 0.103 0.000 1.417 56 H CB 0.790 30.604 29.762 0.086 0.000 1.386 56 H HN 0.642 nan 8.280 nan 0.000 0.614 57 K N 1.084 121.601 120.400 0.196 0.000 1.987 57 K HA -0.206 4.113 4.320 -0.000 0.000 0.216 57 K C 2.289 178.941 176.600 0.087 0.000 1.051 57 K CA 2.059 58.412 56.287 0.109 0.000 0.942 57 K CB -0.273 32.275 32.500 0.080 0.000 0.722 57 K HN 0.647 nan 8.250 nan 0.000 0.444 58 S N 1.102 116.857 115.700 0.090 0.000 2.408 58 S HA -0.320 4.150 4.470 -0.000 0.000 0.241 58 S C 2.255 176.884 174.600 0.048 0.000 1.080 58 S CA 2.467 60.705 58.200 0.062 0.000 1.109 58 S CB -1.763 61.475 63.200 0.065 0.000 0.966 58 S HN 0.592 nan 8.310 nan 0.000 0.449 59 T N -1.144 113.451 114.554 0.069 0.000 2.788 59 T HA 0.230 4.580 4.350 -0.000 0.000 0.268 59 T C 1.846 176.494 174.700 -0.087 0.000 1.044 59 T CA 1.425 63.523 62.100 -0.003 0.000 1.139 59 T CB -1.501 67.368 68.868 0.002 0.000 0.867 59 T HN 1.730 nan 8.240 nan 0.000 0.454 60 G N 1.821 110.589 108.800 -0.053 0.000 2.198 60 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.257 60 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.257 60 G C -0.080 174.717 174.900 -0.172 0.000 1.042 60 G CA 0.279 45.330 45.100 -0.083 0.000 0.791 60 G HN 0.640 nan 8.290 nan 0.000 0.502 61 M N 1.653 121.123 119.600 -0.216 0.000 2.268 61 M HA 0.370 4.850 4.480 -0.000 0.000 0.344 61 M C 1.120 177.327 176.300 -0.155 0.000 1.106 61 M CA -0.332 54.729 55.300 -0.400 0.000 1.010 61 M CB 1.467 33.568 32.600 -0.831 0.000 1.649 61 M HN 0.414 nan 8.290 nan 0.000 0.443 62 T N 0.240 114.726 114.554 -0.113 0.000 2.795 62 T HA 0.198 4.547 4.350 -0.000 0.000 0.314 62 T C 0.362 175.186 174.700 0.208 0.000 1.069 62 T CA -0.719 61.410 62.100 0.048 0.000 1.071 62 T CB 0.452 69.341 68.868 0.034 0.000 0.988 62 T HN 0.611 nan 8.240 nan 0.000 0.543 63 S N 1.018 116.824 115.700 0.177 0.000 2.548 63 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 63 S C 0.686 175.381 174.600 0.158 0.000 1.315 63 S CA -0.780 57.541 58.200 0.201 0.000 1.050 63 S CB 0.322 63.586 63.200 0.106 0.000 0.918 63 S HN 0.576 nan 8.310 nan 0.000 0.497 64 R N 2.295 122.889 120.500 0.157 0.000 4.164 64 R HA 0.078 4.418 4.340 -0.000 0.000 0.195 64 R C 0.297 176.614 176.300 0.027 0.000 1.712 64 R CA -0.191 55.937 56.100 0.046 0.000 1.457 64 R CB -0.480 29.812 30.300 -0.013 0.000 1.387 64 R HN 0.705 nan 8.270 nan 0.000 0.785 65 S N -0.429 115.290 115.700 0.032 0.000 2.546 65 S HA 0.242 4.712 4.470 -0.000 0.000 0.290 65 S C 1.337 175.941 174.600 0.008 0.000 1.290 65 S CA 0.244 58.455 58.200 0.018 0.000 1.069 65 S CB 1.285 64.497 63.200 0.020 0.000 0.846 65 S HN 0.732 nan 8.310 nan 0.000 0.495 66 G N 1.892 110.694 108.800 0.003 0.000 2.259 66 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.217 66 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.217 66 G C 0.930 175.828 174.900 -0.003 0.000 1.001 66 G CA 0.497 45.598 45.100 0.000 0.000 0.627 66 G HN 1.014 nan 8.290 nan 0.000 0.501 67 T N 0.517 115.068 114.554 -0.005 0.000 2.803 67 T HA -0.058 4.291 4.350 -0.000 0.000 0.269 67 T C 1.943 176.638 174.700 -0.008 0.000 1.052 67 T CA 2.179 64.275 62.100 -0.008 0.000 1.136 67 T CB -0.407 68.455 68.868 -0.010 0.000 0.864 67 T HN 0.386 nan 8.240 nan 0.000 0.467 68 D N 0.479 120.874 120.400 -0.009 0.000 2.149 68 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 68 D C 2.191 178.488 176.300 -0.006 0.000 0.990 68 D CA 0.913 54.907 54.000 -0.010 0.000 0.839 68 D CB -0.270 40.523 40.800 -0.011 0.000 0.948 68 D HN 0.335 nan 8.370 nan 0.000 0.460 69 V N 1.628 121.540 119.914 -0.004 0.000 2.343 69 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 69 V C 2.003 178.097 176.094 -0.001 0.000 1.051 69 V CA 1.680 63.978 62.300 -0.003 0.000 1.036 69 V CB -0.373 31.448 31.823 -0.003 0.000 0.654 69 V HN 0.069 nan 8.190 nan 0.000 0.451 70 D N 0.467 120.866 120.400 -0.001 0.000 2.097 70 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 70 D C 2.280 178.584 176.300 0.007 0.000 0.984 70 D CA 1.696 55.698 54.000 0.003 0.000 0.826 70 D CB -0.359 40.442 40.800 0.002 0.000 0.973 70 D HN 0.425 nan 8.370 nan 0.000 0.460 71 A N 1.142 123.963 122.820 0.001 0.000 1.908 71 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 71 A C 2.305 179.893 177.584 0.006 0.000 1.181 71 A CA 2.442 54.478 52.037 -0.001 0.000 0.627 71 A CB -0.646 18.348 19.000 -0.011 0.000 0.818 71 A HN 0.256 nan 8.150 nan 0.000 0.445 72 A N -0.203 122.619 122.820 0.005 0.000 1.897 72 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 72 A C 2.033 179.625 177.584 0.013 0.000 1.181 72 A CA 1.768 53.810 52.037 0.007 0.000 0.620 72 A CB -0.602 18.399 19.000 0.002 0.000 0.821 72 A HN 0.543 nan 8.150 nan 0.000 0.443 73 N N 0.433 119.139 118.700 0.010 0.000 2.084 73 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 73 N C 1.611 177.133 175.510 0.020 0.000 1.030 73 N CA 1.716 54.770 53.050 0.006 0.000 0.849 73 N CB -0.471 38.015 38.487 -0.001 0.000 1.012 73 N HN 0.467 nan 8.380 nan 0.000 0.423 74 L N 0.444 121.698 121.223 0.051 0.000 2.046 74 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 74 L C 2.723 179.705 176.870 0.187 0.000 1.077 74 L CA 1.077 56.001 54.840 0.140 0.000 0.747 74 L CB -0.419 41.728 42.059 0.147 0.000 0.896 74 L HN 0.204 nan 8.230 nan 0.000 0.432 75 R N 0.277 120.836 120.500 0.098 0.000 2.083 75 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 75 R C 2.279 178.632 176.300 0.088 0.000 1.137 75 R CA 2.082 58.232 56.100 0.084 0.000 0.951 75 R CB -0.116 30.207 30.300 0.037 0.000 0.851 75 R HN 0.229 nan 8.270 nan 0.000 0.434 76 E N -0.343 119.887 120.200 0.051 0.000 2.072 76 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 76 E C 1.659 178.269 176.600 0.017 0.000 0.985 76 E CA 2.171 58.590 56.400 0.031 0.000 0.801 76 E CB -0.218 29.488 29.700 0.010 0.000 0.750 76 E HN 0.321 nan 8.360 nan 0.000 0.452 77 T N -0.178 114.365 114.554 -0.017 0.000 2.746 77 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 77 T C 1.328 175.931 174.700 -0.162 0.000 1.039 77 T CA 1.346 63.371 62.100 -0.125 0.000 1.142 77 T CB -0.432 68.296 68.868 -0.234 0.000 0.866 77 T HN 0.143 nan 8.240 nan 0.000 0.444 78 F N 1.052 120.984 119.950 -0.030 0.000 2.558 78 F HA 0.198 4.723 4.527 -0.003 0.000 0.298 78 F C 2.444 178.296 175.800 0.088 0.000 1.119 78 F CA 0.261 58.254 58.000 -0.012 0.000 1.451 78 F CB -0.215 38.705 39.000 -0.134 0.000 1.091 78 F HN -0.030 nan 8.300 nan 0.000 0.563 79 R N 0.487 121.102 120.500 0.192 0.000 2.090 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.228 79 R C 1.885 178.245 176.300 0.100 0.000 1.110 79 R CA 1.403 57.584 56.100 0.136 0.000 0.973 79 R CB -0.188 30.161 30.300 0.081 0.000 0.869 79 R HN 0.175 nan 8.270 nan 0.000 0.440 80 N N 0.888 119.625 118.700 0.061 0.000 2.244 80 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 80 N C 1.555 177.096 175.510 0.050 0.000 1.016 80 N CA 0.955 54.024 53.050 0.033 0.000 0.866 80 N CB -0.072 38.413 38.487 -0.003 0.000 0.980 80 N HN 0.296 nan 8.380 nan 0.000 0.430 81 L N 0.913 122.194 121.223 0.097 0.000 2.610 81 L HA 0.072 4.412 4.340 -0.000 0.000 0.232 81 L C 0.112 177.063 176.870 0.135 0.000 1.149 81 L CA 0.197 55.129 54.840 0.152 0.000 0.872 81 L CB -0.146 42.078 42.059 0.275 0.000 0.992 81 L HN -0.007 nan 8.230 nan 0.000 0.447 82 K N -1.944 118.519 120.400 0.105 0.000 3.291 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.290 82 K C -0.756 175.822 176.600 -0.036 0.000 1.235 82 K CA 0.788 57.086 56.287 0.019 0.000 0.848 82 K CB -2.584 29.889 32.500 -0.044 0.000 1.295 82 K HN 0.227 nan 8.250 nan 0.000 0.497 83 Y N 1.080 121.427 120.300 0.078 0.000 2.335 83 Y HA 0.238 4.789 4.550 0.002 0.000 0.323 83 Y C 1.246 177.163 175.900 0.029 0.000 1.224 83 Y CA -0.560 57.574 58.100 0.057 0.000 1.241 83 Y CB 0.923 39.430 38.460 0.078 0.000 1.235 83 Y HN 0.045 nan 8.280 nan 0.000 0.492 84 E N 2.431 122.722 120.200 0.152 0.000 1.893 84 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 84 E C -1.236 175.406 176.600 0.071 0.000 1.129 84 E CA -0.302 56.150 56.400 0.086 0.000 0.904 84 E CB 0.214 29.949 29.700 0.059 0.000 1.077 84 E HN 0.399 nan 8.360 nan 0.000 0.407 85 V N 5.060 125.010 119.914 0.059 0.000 2.686 85 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 85 V C 0.417 176.508 176.094 -0.006 0.000 1.055 85 V CA 0.122 62.425 62.300 0.005 0.000 1.050 85 V CB 1.073 32.911 31.823 0.025 0.000 0.984 85 V HN 0.632 nan 8.190 nan 0.000 0.482 86 R N 3.383 123.862 120.500 -0.034 0.000 2.502 86 R HA 0.414 4.754 4.340 -0.000 0.000 0.298 86 R C -1.207 175.072 176.300 -0.035 0.000 1.018 86 R CA -0.669 55.419 56.100 -0.020 0.000 0.899 86 R CB 1.475 31.773 30.300 -0.003 0.000 1.181 86 R HN 0.684 nan 8.270 nan 0.000 0.444 87 N N 2.050 120.735 118.700 -0.025 0.000 2.421 87 N HA 0.284 5.024 4.740 -0.000 0.000 0.285 87 N C -1.027 174.471 175.510 -0.021 0.000 1.027 87 N CA -0.496 52.537 53.050 -0.028 0.000 0.918 87 N CB 1.122 39.596 38.487 -0.022 0.000 1.152 87 N HN 0.084 nan 8.380 nan 0.000 0.485 88 K N 1.776 122.162 120.400 -0.023 0.000 2.426 88 K HA 0.438 4.757 4.320 -0.000 0.000 0.254 88 K C -1.059 175.525 176.600 -0.027 0.000 0.936 88 K CA -0.706 55.571 56.287 -0.018 0.000 0.801 88 K CB 1.579 34.074 32.500 -0.007 0.000 1.139 88 K HN 0.594 nan 8.250 nan 0.000 0.424 89 N N 1.172 119.851 118.700 -0.034 0.000 2.384 89 N HA 0.239 4.979 4.740 -0.000 0.000 0.301 89 N C -1.408 174.058 175.510 -0.074 0.000 1.133 89 N CA -0.679 52.339 53.050 -0.054 0.000 0.853 89 N CB 0.876 39.331 38.487 -0.054 0.000 1.241 89 N HN 0.373 nan 8.380 nan 0.000 0.502 90 D N 0.889 121.216 120.400 -0.121 0.000 3.091 90 D HA -0.187 4.453 4.640 -0.000 0.000 0.215 90 D C -0.899 175.337 176.300 -0.107 0.000 1.214 90 D CA 0.924 54.816 54.000 -0.179 0.000 0.870 90 D CB -0.511 40.169 40.800 -0.199 0.000 0.874 90 D HN 0.364 nan 8.370 nan 0.000 0.393 91 L N 1.036 122.219 121.223 -0.067 0.000 2.325 91 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 91 L C 1.486 178.374 176.870 0.031 0.000 1.023 91 L CA -0.814 54.023 54.840 -0.006 0.000 0.811 91 L CB 1.756 43.825 42.059 0.017 0.000 1.249 91 L HN 0.166 nan 8.230 nan 0.000 0.431 92 T N -1.491 113.102 114.554 0.066 0.000 2.813 92 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 92 T C 1.252 176.020 174.700 0.114 0.000 1.036 92 T CA -0.598 61.573 62.100 0.118 0.000 1.044 92 T CB 0.851 69.793 68.868 0.124 0.000 0.993 92 T HN 0.785 nan 8.240 nan 0.000 0.535 93 R N 0.826 121.409 120.500 0.138 0.000 2.127 93 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 93 R C 1.596 177.950 176.300 0.091 0.000 1.134 93 R CA 1.696 57.866 56.100 0.118 0.000 0.975 93 R CB -0.583 29.786 30.300 0.114 0.000 0.865 93 R HN 0.675 nan 8.270 nan 0.000 0.447 94 E N 1.286 121.534 120.200 0.081 0.000 2.072 94 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 94 E C 1.849 178.480 176.600 0.052 0.000 0.985 94 E CA 1.624 58.062 56.400 0.063 0.000 0.801 94 E CB -0.045 29.686 29.700 0.051 0.000 0.750 94 E HN 0.544 nan 8.360 nan 0.000 0.452 95 E N 0.206 120.437 120.200 0.051 0.000 2.150 95 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 95 E C 2.034 178.655 176.600 0.035 0.000 0.985 95 E CA 0.668 57.089 56.400 0.034 0.000 0.814 95 E CB -0.122 29.598 29.700 0.033 0.000 0.752 95 E HN 0.294 nan 8.360 nan 0.000 0.466 96 I N 0.623 121.229 120.570 0.060 0.000 2.142 96 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 96 I C 2.366 178.527 176.117 0.073 0.000 1.078 96 I CA 0.885 62.232 61.300 0.078 0.000 1.343 96 I CB -0.270 37.794 38.000 0.106 0.000 1.046 96 I HN -0.019 nan 8.210 nan 0.000 0.405 97 V N 0.725 120.693 119.914 0.089 0.000 2.407 97 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 97 V C 2.489 178.529 176.094 -0.090 0.000 1.055 97 V CA 2.109 64.474 62.300 0.107 0.000 1.049 97 V CB -0.677 31.253 31.823 0.179 0.000 0.662 97 V HN 0.497 nan 8.190 nan 0.000 0.455 98 E N -0.140 120.026 120.200 -0.057 0.000 2.072 98 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 98 E C 2.204 178.713 176.600 -0.151 0.000 0.985 98 E CA 1.369 57.705 56.400 -0.107 0.000 0.801 98 E CB -0.097 29.578 29.700 -0.043 0.000 0.750 98 E HN 0.441 nan 8.360 nan 0.000 0.452 99 L N 0.816 121.989 121.223 -0.084 0.000 2.017 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 99 L C 2.217 179.031 176.870 -0.092 0.000 1.073 99 L CA 1.745 56.553 54.840 -0.054 0.000 0.745 99 L CB -0.525 41.541 42.059 0.011 0.000 0.894 99 L HN 0.203 nan 8.230 nan 0.000 0.432 100 M N -0.622 118.902 119.600 -0.127 0.000 2.086 100 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 100 M C 2.442 178.324 176.300 -0.696 0.000 1.067 100 M CA 1.629 56.825 55.300 -0.174 0.000 1.116 100 M CB -1.381 31.215 32.600 -0.007 0.000 1.348 100 M HN 0.363 nan 8.290 nan 0.000 0.407 101 R N 0.513 120.342 120.500 -1.118 0.000 2.080 101 R HA -0.196 4.143 4.340 -0.000 0.000 0.236 101 R C 1.605 177.612 176.300 -0.489 0.000 1.137 101 R CA 2.225 57.646 56.100 -1.131 0.000 0.943 101 R CB -0.213 29.612 30.300 -0.791 0.000 0.846 101 R HN 0.266 nan 8.270 nan 0.000 0.431 102 D N -0.287 119.928 120.400 -0.307 0.000 2.104 102 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 102 D C 1.911 178.138 176.300 -0.120 0.000 0.994 102 D CA 1.293 55.194 54.000 -0.164 0.000 0.830 102 D CB -0.056 40.682 40.800 -0.104 0.000 0.959 102 D HN 0.061 nan 8.370 nan 0.000 0.452 103 V N 0.841 120.702 119.914 -0.089 0.000 2.343 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 103 V C 2.402 178.517 176.094 0.034 0.000 1.051 103 V CA 1.933 64.252 62.300 0.032 0.000 1.036 103 V CB -0.733 31.202 31.823 0.187 0.000 0.654 103 V HN 0.306 nan 8.190 nan 0.000 0.451 104 S N -0.409 115.152 115.700 -0.232 0.000 2.474 104 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 104 S C 1.615 176.139 174.600 -0.126 0.000 0.997 104 S CA 0.903 58.889 58.200 -0.358 0.000 0.949 104 S CB -0.282 62.425 63.200 -0.822 0.000 0.766 104 S HN 0.447 nan 8.310 nan 0.000 0.517 105 K N 1.450 121.787 120.400 -0.105 0.000 2.387 105 K HA 0.365 4.685 4.320 -0.000 0.000 0.198 105 K C 0.312 176.890 176.600 -0.036 0.000 1.022 105 K CA 0.006 56.256 56.287 -0.061 0.000 1.128 105 K CB 0.209 32.662 32.500 -0.078 0.000 0.853 105 K HN 0.586 nan 8.250 nan 0.000 0.523 106 E N 0.414 120.596 120.200 -0.030 0.000 2.314 106 E HA 0.038 4.388 4.350 -0.000 0.000 0.262 106 E C -0.707 175.815 176.600 -0.130 0.000 1.093 106 E CA -0.485 55.841 56.400 -0.123 0.000 0.908 106 E CB 0.691 30.242 29.700 -0.249 0.000 1.091 106 E HN -0.021 nan 8.360 nan 0.000 0.425 107 D N 0.819 121.119 120.400 -0.167 0.000 2.380 107 D HA 0.033 4.672 4.640 -0.000 0.000 0.230 107 D C -0.091 176.103 176.300 -0.178 0.000 1.154 107 D CA 0.026 53.968 54.000 -0.097 0.000 0.859 107 D CB 0.243 41.010 40.800 -0.056 0.000 1.045 107 D HN 0.442 nan 8.370 nan 0.000 0.495 108 H N 2.305 121.358 119.070 -0.028 0.000 2.524 108 H HA 0.081 4.637 4.556 -0.001 0.000 0.280 108 H C 1.456 176.745 175.328 -0.064 0.000 1.018 108 H CA -0.082 55.941 56.048 -0.041 0.000 1.165 108 H CB 0.564 30.296 29.762 -0.050 0.000 1.411 108 H HN 0.328 nan 8.280 nan 0.000 0.569 109 S N 0.959 116.688 115.700 0.048 0.000 2.392 109 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 109 S C 1.908 176.538 174.600 0.051 0.000 1.041 109 S CA 1.298 59.523 58.200 0.043 0.000 1.026 109 S CB 0.077 63.309 63.200 0.055 0.000 0.845 109 S HN 0.439 nan 8.310 nan 0.000 0.465 110 K N 0.674 121.102 120.400 0.047 0.000 2.404 110 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 110 K C 0.205 176.836 176.600 0.051 0.000 1.023 110 K CA 0.126 56.475 56.287 0.103 0.000 1.094 110 K CB 0.238 32.781 32.500 0.073 0.000 0.841 110 K HN 0.327 nan 8.250 nan 0.000 0.523 111 R N 0.368 120.828 120.500 -0.066 0.000 2.368 111 R HA 0.222 4.562 4.340 -0.000 0.000 0.302 111 R C 0.865 176.965 176.300 -0.334 0.000 1.002 111 R CA -0.211 55.836 56.100 -0.088 0.000 0.929 111 R CB 1.276 31.610 30.300 0.057 0.000 1.073 111 R HN -0.126 nan 8.270 nan 0.000 0.464 112 S N 0.510 116.079 115.700 -0.219 0.000 2.428 112 S HA -0.063 4.406 4.470 -0.000 0.000 0.230 112 S C 0.599 175.113 174.600 -0.144 0.000 1.014 112 S CA 1.030 59.103 58.200 -0.212 0.000 0.957 112 S CB 0.065 63.301 63.200 0.061 0.000 0.784 112 S HN 0.815 nan 8.310 nan 0.000 0.499 113 S N -0.590 115.075 115.700 -0.058 0.000 2.694 113 S HA 0.696 5.166 4.470 -0.000 0.000 0.273 113 S C -1.704 172.971 174.600 0.126 0.000 1.180 113 S CA -0.953 57.247 58.200 -0.000 0.000 0.864 113 S CB 1.252 64.471 63.200 0.031 0.000 1.198 113 S HN 0.136 nan 8.310 nan 0.000 0.499 114 F N 0.498 120.373 119.950 -0.124 0.000 2.588 114 F HA 0.762 5.290 4.527 0.002 0.000 0.314 114 F C -1.847 173.738 175.800 -0.359 0.000 1.134 114 F CA -0.588 57.281 58.000 -0.219 0.000 0.961 114 F CB 1.851 40.620 39.000 -0.385 0.000 1.239 114 F HN 0.620 nan 8.300 nan 0.000 0.448 115 V N 4.949 124.074 119.914 -1.315 0.000 2.709 115 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 115 V C -1.132 174.020 176.094 -1.570 0.000 1.062 115 V CA -0.882 60.644 62.300 -1.289 0.000 0.901 115 V CB 1.706 32.851 31.823 -1.130 0.000 1.003 115 V HN 1.003 nan 8.190 nan 0.000 0.425 116 C N 5.680 124.192 119.300 -1.313 0.000 2.431 116 C HA 0.830 5.289 4.460 -0.000 0.000 0.321 116 C C -0.624 174.042 174.990 -0.539 0.000 1.202 116 C CA -0.185 58.279 59.018 -0.924 0.000 1.398 116 C CB 0.710 27.913 27.740 -0.895 0.000 2.047 116 C HN 0.722 nan 8.230 nan 0.000 0.465 117 V N 7.254 126.942 119.914 -0.376 0.000 2.459 117 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 117 V C -0.280 175.760 176.094 -0.091 0.000 1.029 117 V CA -0.398 61.777 62.300 -0.209 0.000 0.874 117 V CB 1.653 33.355 31.823 -0.203 0.000 0.985 117 V HN 0.769 nan 8.190 nan 0.000 0.438 118 L N 6.226 127.438 121.223 -0.019 0.000 2.319 118 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 118 L C -0.920 175.971 176.870 0.036 0.000 1.005 118 L CA -0.335 54.524 54.840 0.032 0.000 0.828 118 L CB 1.432 43.540 42.059 0.081 0.000 1.227 118 L HN 0.426 nan 8.230 nan 0.000 0.415 119 L N 3.302 124.546 121.223 0.034 0.000 2.318 119 L HA 0.712 5.052 4.340 -0.000 0.000 0.277 119 L C -0.042 176.867 176.870 0.065 0.000 1.008 119 L CA -0.028 54.831 54.840 0.032 0.000 0.846 119 L CB 1.594 43.659 42.059 0.009 0.000 1.220 119 L HN 0.702 nan 8.230 nan 0.000 0.423 120 S N 0.556 116.305 115.700 0.081 0.000 2.654 120 S HA 0.388 4.858 4.470 -0.000 0.000 0.267 120 S C -1.255 173.394 174.600 0.082 0.000 1.151 120 S CA -0.734 57.561 58.200 0.157 0.000 0.873 120 S CB 1.019 64.397 63.200 0.298 0.000 1.181 120 S HN 0.591 nan 8.310 nan 0.000 0.489 121 H N -0.009 119.183 119.070 0.203 0.000 2.544 121 H HA 0.647 5.204 4.556 0.001 0.000 0.365 121 H C 0.618 176.127 175.328 0.303 0.000 1.268 121 H CA 0.884 56.980 56.048 0.081 0.000 1.400 121 H CB 1.016 30.596 29.762 -0.303 0.000 1.538 121 H HN 0.934 nan 8.280 nan 0.000 0.597 122 G N 0.059 109.119 108.800 0.433 0.000 2.576 122 G HA2 0.449 4.409 3.960 -0.000 0.000 0.290 122 G HA3 0.449 4.409 3.960 -0.000 0.000 0.290 122 G C -1.389 173.670 174.900 0.265 0.000 1.442 122 G CA -0.660 44.653 45.100 0.355 0.000 0.792 122 G HN 0.515 nan 8.290 nan 0.000 0.491 123 E N -0.766 119.534 120.200 0.166 0.000 2.446 123 E HA 0.378 4.727 4.350 -0.000 0.000 0.276 123 E C -1.165 175.465 176.600 0.050 0.000 0.969 123 E CA -1.028 55.437 56.400 0.109 0.000 0.800 123 E CB 2.479 32.248 29.700 0.115 0.000 1.341 123 E HN 0.463 nan 8.360 nan 0.000 0.460 124 E N 0.243 120.463 120.200 0.034 0.000 2.694 124 E HA 0.069 4.419 4.350 -0.000 0.000 0.250 124 E C 0.638 177.237 176.600 -0.002 0.000 0.963 124 E CA 1.729 58.139 56.400 0.016 0.000 0.949 124 E CB -0.197 29.509 29.700 0.012 0.000 0.911 124 E HN 0.716 nan 8.360 nan 0.000 0.500 125 G N 3.552 112.348 108.800 -0.006 0.000 2.153 125 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 125 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 125 G C 0.101 174.977 174.900 -0.040 0.000 0.994 125 G CA 0.358 45.444 45.100 -0.023 0.000 0.698 125 G HN 0.627 nan 8.290 nan 0.000 0.521 126 I N -0.308 120.237 120.570 -0.042 0.000 2.722 126 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 126 I C -0.677 175.394 176.117 -0.077 0.000 1.161 126 I CA -1.291 59.950 61.300 -0.099 0.000 1.032 126 I CB 1.771 39.652 38.000 -0.198 0.000 1.244 126 I HN 0.104 nan 8.210 nan 0.000 0.421 127 I N 6.231 126.749 120.570 -0.088 0.000 2.530 127 I HA 0.453 4.623 4.170 -0.000 0.000 0.297 127 I C -1.406 174.678 176.117 -0.055 0.000 1.011 127 I CA -0.678 60.631 61.300 0.014 0.000 1.107 127 I CB 1.433 39.479 38.000 0.077 0.000 1.285 127 I HN 0.456 nan 8.210 nan 0.000 0.436 128 F N 4.874 124.917 119.950 0.155 0.000 2.410 128 F HA 0.477 5.003 4.527 -0.002 0.000 0.349 128 F C 1.050 177.028 175.800 0.297 0.000 1.117 128 F CA -0.062 58.060 58.000 0.203 0.000 1.104 128 F CB 1.560 40.664 39.000 0.173 0.000 1.122 128 F HN 0.422 nan 8.300 nan 0.000 0.483 129 G N 0.796 109.840 108.800 0.407 0.000 2.580 129 G HA2 0.289 4.249 3.960 -0.000 0.000 0.278 129 G HA3 0.289 4.249 3.960 -0.000 0.000 0.278 129 G C 0.924 176.088 174.900 0.440 0.000 1.212 129 G CA -0.007 45.285 45.100 0.320 0.000 0.939 129 G HN 0.702 nan 8.290 nan 0.000 0.513 130 T N -1.763 112.920 114.554 0.213 0.000 2.929 130 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 130 T C 1.400 176.323 174.700 0.372 0.000 1.085 130 T CA 1.592 63.750 62.100 0.098 0.000 1.125 130 T CB -0.153 68.572 68.868 -0.238 0.000 0.874 130 T HN 0.594 nan 8.240 nan 0.000 0.494 131 N N 0.914 119.864 118.700 0.417 0.000 2.171 131 N HA 0.366 5.106 4.740 -0.000 0.000 0.212 131 N C 0.585 176.285 175.510 0.316 0.000 1.184 131 N CA 0.195 53.497 53.050 0.421 0.000 0.888 131 N CB 0.969 39.652 38.487 0.326 0.000 1.038 131 N HN 0.627 nan 8.380 nan 0.000 0.517 132 G N 0.642 109.670 108.800 0.380 0.000 2.325 132 G HA2 0.262 4.222 3.960 -0.000 0.000 0.297 132 G HA3 0.262 4.222 3.960 -0.000 0.000 0.297 132 G C -3.538 171.531 174.900 0.282 0.000 1.448 132 G CA -0.883 44.433 45.100 0.360 0.000 0.838 132 G HN -0.054 nan 8.290 nan 0.000 0.579 133 P HA 0.481 nan 4.420 nan 0.000 0.272 133 P C -0.617 176.543 177.300 -0.233 0.000 1.223 133 P CA -0.191 62.564 63.100 -0.575 0.000 0.784 133 P CB 1.752 33.061 31.700 -0.652 0.000 0.923 134 V N 2.102 121.869 119.914 -0.244 0.000 2.668 134 V HA 0.171 4.290 4.120 -0.000 0.000 0.304 134 V C -0.180 175.858 176.094 -0.094 0.000 1.071 134 V CA -0.699 61.547 62.300 -0.090 0.000 0.894 134 V CB 1.805 33.627 31.823 -0.001 0.000 1.008 134 V HN 0.485 nan 8.190 nan 0.000 0.425 135 D N 3.720 124.080 120.400 -0.066 0.000 2.417 135 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 135 D C 1.255 177.535 176.300 -0.033 0.000 1.166 135 D CA 0.106 54.070 54.000 -0.061 0.000 0.881 135 D CB 1.982 42.748 40.800 -0.057 0.000 1.164 135 D HN 0.406 nan 8.370 nan 0.000 0.467 136 L N 2.585 123.787 121.223 -0.035 0.000 2.127 136 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 136 L C 2.307 179.147 176.870 -0.050 0.000 1.089 136 L CA 1.172 55.999 54.840 -0.021 0.000 0.757 136 L CB -0.247 41.794 42.059 -0.031 0.000 0.899 136 L HN 0.255 nan 8.230 nan 0.000 0.434 137 K N 0.699 121.059 120.400 -0.067 0.000 2.057 137 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 137 K C 2.079 178.618 176.600 -0.101 0.000 1.049 137 K CA 1.444 57.676 56.287 -0.091 0.000 0.931 137 K CB -0.124 32.326 32.500 -0.083 0.000 0.714 137 K HN 0.041 nan 8.250 nan 0.000 0.440 138 K N 0.098 120.448 120.400 -0.084 0.000 2.103 138 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 138 K C 1.939 178.492 176.600 -0.079 0.000 1.048 138 K CA 1.501 57.712 56.287 -0.127 0.000 0.930 138 K CB -0.105 32.358 32.500 -0.061 0.000 0.716 138 K HN 0.135 nan 8.250 nan 0.000 0.444 139 I N 0.625 121.251 120.570 0.094 0.000 2.133 139 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 139 I C 2.449 178.781 176.117 0.360 0.000 1.074 139 I CA 1.751 63.243 61.300 0.320 0.000 1.342 139 I CB -0.664 37.510 38.000 0.289 0.000 1.053 139 I HN 0.360 nan 8.210 nan 0.000 0.404 140 T N -1.483 113.116 114.554 0.074 0.000 2.881 140 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 140 T C 1.641 176.390 174.700 0.081 0.000 1.068 140 T CA 1.140 63.202 62.100 -0.065 0.000 1.131 140 T CB -0.493 68.059 68.868 -0.525 0.000 0.871 140 T HN 0.195 nan 8.240 nan 0.000 0.479 141 N N 1.071 119.733 118.700 -0.063 0.000 2.223 141 N HA 0.009 4.749 4.740 -0.000 0.000 0.185 141 N C 1.252 176.660 175.510 -0.170 0.000 1.016 141 N CA 0.782 53.741 53.050 -0.152 0.000 0.863 141 N CB -0.677 37.641 38.487 -0.282 0.000 0.983 141 N HN 0.438 nan 8.380 nan 0.000 0.429 142 F N -0.216 119.654 119.950 -0.133 0.000 2.307 142 F HA -0.102 4.425 4.527 -0.001 0.000 0.301 142 F C 1.223 176.691 175.800 -0.553 0.000 1.076 142 F CA 0.820 58.583 58.000 -0.396 0.000 1.383 142 F CB -0.445 38.178 39.000 -0.628 0.000 1.055 142 F HN -0.002 nan 8.300 nan 0.000 0.526 143 F N -0.859 119.176 119.950 0.142 0.000 2.664 143 F HA 0.236 4.764 4.527 0.001 0.000 0.303 143 F C 1.021 176.835 175.800 0.024 0.000 1.092 143 F CA -0.647 57.388 58.000 0.057 0.000 1.305 143 F CB -0.479 38.599 39.000 0.131 0.000 1.054 143 F HN -0.407 nan 8.300 nan 0.000 0.565 144 R N 0.496 121.060 120.500 0.107 0.000 2.566 144 R HA -0.001 4.338 4.340 -0.000 0.000 0.273 144 R C 1.769 178.100 176.300 0.051 0.000 0.981 144 R CA 0.519 56.652 56.100 0.055 0.000 1.091 144 R CB 0.206 30.503 30.300 -0.005 0.000 0.924 144 R HN 0.396 nan 8.270 nan 0.000 0.411 145 G N 2.246 111.077 108.800 0.052 0.000 2.549 145 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 145 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 145 G C 0.762 175.680 174.900 0.029 0.000 1.100 145 G CA 1.262 46.389 45.100 0.045 0.000 0.739 145 G HN 0.831 nan 8.290 nan 0.000 0.577 146 D N -0.676 119.734 120.400 0.016 0.000 2.392 146 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 146 D C 2.130 178.430 176.300 -0.001 0.000 1.046 146 D CA -0.097 53.907 54.000 0.007 0.000 0.865 146 D CB -0.262 40.538 40.800 0.001 0.000 0.969 146 D HN 0.329 nan 8.370 nan 0.000 0.509 147 R N -0.547 119.949 120.500 -0.006 0.000 2.290 147 R HA 0.226 4.565 4.340 -0.000 0.000 0.197 147 R C 0.247 176.535 176.300 -0.020 0.000 0.913 147 R CA 0.115 56.204 56.100 -0.018 0.000 1.040 147 R CB 0.632 30.909 30.300 -0.039 0.000 0.992 147 R HN 0.106 nan 8.270 nan 0.000 0.500 148 C N 2.081 121.377 119.300 -0.008 0.000 3.328 148 C HA 0.362 4.822 4.460 -0.000 0.000 0.230 148 C C 1.269 176.267 174.990 0.012 0.000 1.232 148 C CA -0.864 58.148 59.018 -0.009 0.000 1.431 148 C CB 0.057 27.782 27.740 -0.026 0.000 1.818 148 C HN 0.345 nan 8.230 nan 0.000 0.484 149 R N 1.762 122.273 120.500 0.018 0.000 2.127 149 R HA -0.090 4.249 4.340 -0.000 0.000 0.238 149 R C 2.234 178.554 176.300 0.033 0.000 1.134 149 R CA 1.663 57.779 56.100 0.026 0.000 0.975 149 R CB -0.866 29.449 30.300 0.025 0.000 0.865 149 R HN 0.850 nan 8.270 nan 0.000 0.447 150 S N 0.063 115.791 115.700 0.047 0.000 2.547 150 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 150 S C 1.700 176.316 174.600 0.027 0.000 0.980 150 S CA 0.585 58.823 58.200 0.063 0.000 0.941 150 S CB -0.126 63.147 63.200 0.121 0.000 0.763 150 S HN 0.269 nan 8.310 nan 0.000 0.532 151 L N 0.845 122.057 121.223 -0.018 0.000 2.858 151 L HA 0.238 4.578 4.340 -0.000 0.000 0.251 151 L C 0.069 176.932 176.870 -0.012 0.000 1.149 151 L CA -0.201 54.600 54.840 -0.066 0.000 0.955 151 L CB 0.233 42.195 42.059 -0.162 0.000 1.289 151 L HN 0.150 nan 8.230 nan 0.000 0.542 152 T N 0.664 115.230 114.554 0.019 0.000 2.871 152 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 152 T C 1.203 175.940 174.700 0.061 0.000 0.998 152 T CA 1.140 63.266 62.100 0.043 0.000 1.162 152 T CB 0.825 69.720 68.868 0.045 0.000 0.947 152 T HN 0.570 nan 8.240 nan 0.000 0.536 153 G N 2.998 111.851 108.800 0.088 0.000 2.176 153 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 153 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 153 G C -0.021 174.977 174.900 0.163 0.000 0.979 153 G CA 0.003 45.189 45.100 0.142 0.000 0.641 153 G HN 0.662 nan 8.290 nan 0.000 0.530 154 K N 1.443 121.869 120.400 0.044 0.000 2.221 154 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 154 K C -2.498 173.978 176.600 -0.207 0.000 0.944 154 K CA -2.117 54.121 56.287 -0.083 0.000 0.823 154 K CB 2.511 34.944 32.500 -0.111 0.000 1.113 154 K HN 0.009 nan 8.250 nan 0.000 0.431 155 P HA -0.022 nan 4.420 nan 0.000 0.262 155 P C -1.225 175.966 177.300 -0.181 0.000 1.199 155 P CA 0.110 62.913 63.100 -0.495 0.000 0.763 155 P CB 0.396 31.611 31.700 -0.808 0.000 0.790 156 K N 4.222 124.591 120.400 -0.052 0.000 2.347 156 K HA 0.405 4.724 4.320 -0.000 0.000 0.262 156 K C -0.167 176.468 176.600 0.058 0.000 1.052 156 K CA -0.524 55.790 56.287 0.044 0.000 0.946 156 K CB 0.857 33.486 32.500 0.214 0.000 1.220 156 K HN 0.442 nan 8.250 nan 0.000 0.450 157 L N 3.843 124.965 121.223 -0.169 0.000 2.272 157 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 157 L C -0.664 175.975 176.870 -0.386 0.000 1.032 157 L CA -0.758 53.989 54.840 -0.155 0.000 0.810 157 L CB 0.243 42.191 42.059 -0.183 0.000 1.205 157 L HN 0.360 nan 8.230 nan 0.000 0.422 158 F N 3.841 123.703 119.950 -0.147 0.000 2.449 158 F HA 0.521 5.047 4.527 -0.002 0.000 0.342 158 F C 0.179 175.921 175.800 -0.097 0.000 1.127 158 F CA -0.525 57.391 58.000 -0.139 0.000 0.975 158 F CB 1.531 40.488 39.000 -0.072 0.000 1.146 158 F HN 0.255 nan 8.300 nan 0.000 0.444 159 I N 5.503 126.063 120.570 -0.017 0.000 2.328 159 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 159 I C -0.611 175.522 176.117 0.028 0.000 1.012 159 I CA -0.371 60.931 61.300 0.003 0.000 1.195 159 I CB 1.113 39.090 38.000 -0.037 0.000 1.350 159 I HN 0.429 nan 8.210 nan 0.000 0.464 160 I N 6.124 126.726 120.570 0.054 0.000 2.354 160 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 160 I C -0.231 175.913 176.117 0.045 0.000 1.007 160 I CA -0.603 60.731 61.300 0.058 0.000 1.167 160 I CB 1.522 39.564 38.000 0.070 0.000 1.320 160 I HN 0.493 nan 8.210 nan 0.000 0.458 161 Q N 6.737 126.561 119.800 0.040 0.000 2.431 161 Q HA 0.800 5.140 4.340 -0.000 0.000 0.249 161 Q C -1.208 174.817 176.000 0.041 0.000 1.025 161 Q CA -0.375 55.448 55.803 0.033 0.000 0.835 161 Q CB 1.296 30.047 28.738 0.020 0.000 1.207 161 Q HN 0.773 nan 8.270 nan 0.000 0.490 162 A N 2.151 125.001 122.820 0.050 0.000 2.569 162 A HA 0.490 4.809 4.320 -0.000 0.000 0.292 162 A C -0.898 176.731 177.584 0.076 0.000 1.032 162 A CA -0.752 51.327 52.037 0.071 0.000 0.669 162 A CB 0.325 19.388 19.000 0.105 0.000 1.290 162 A HN 0.664 nan 8.150 nan 0.000 0.422 163 C N 0.293 119.652 119.300 0.098 0.000 2.689 163 C HA 0.471 4.930 4.460 -0.000 0.000 0.409 163 C C 1.587 176.626 174.990 0.081 0.000 1.293 163 C CA 0.001 59.070 59.018 0.085 0.000 2.136 163 C CB -0.092 27.704 27.740 0.094 0.000 2.719 163 C HN 0.801 nan 8.230 nan 0.000 0.644 164 R N 0.914 121.448 120.500 0.058 0.000 2.600 164 R HA 0.418 4.758 4.340 -0.000 0.000 0.392 164 R C 0.432 176.756 176.300 0.040 0.000 1.032 164 R CA 0.279 56.407 56.100 0.046 0.000 1.139 164 R CB 0.605 30.925 30.300 0.034 0.000 1.400 164 R HN 1.011 nan 8.270 nan 0.000 0.566 165 G N -0.218 108.608 108.800 0.045 0.000 2.356 165 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.288 165 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.288 165 G C 0.070 174.988 174.900 0.029 0.000 1.302 165 G CA -0.155 44.965 45.100 0.034 0.000 0.887 165 G HN -0.032 nan 8.290 nan 0.000 0.521 166 T N -2.043 112.523 114.554 0.019 0.000 3.085 166 T HA 0.400 4.750 4.350 -0.000 0.000 0.264 166 T C 0.432 175.138 174.700 0.010 0.000 1.019 166 T CA 0.407 62.514 62.100 0.012 0.000 0.910 166 T CB 0.226 69.096 68.868 0.004 0.000 1.059 166 T HN 0.496 nan 8.240 nan 0.000 0.542 167 E N 1.349 121.556 120.200 0.011 0.000 2.373 167 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 167 E C -0.613 175.992 176.600 0.010 0.000 1.032 167 E CA -0.262 56.143 56.400 0.009 0.000 0.889 167 E CB 0.900 30.606 29.700 0.009 0.000 0.984 167 E HN 0.418 nan 8.360 nan 0.000 0.425 168 L N 1.939 123.166 121.223 0.008 0.000 2.334 168 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 168 L C -0.043 176.831 176.870 0.007 0.000 1.013 168 L CA -0.841 54.003 54.840 0.008 0.000 0.816 168 L CB 1.343 43.406 42.059 0.006 0.000 1.278 168 L HN 0.438 nan 8.230 nan 0.000 0.431 169 D N 0.997 121.402 120.400 0.007 0.000 2.412 169 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 169 D C 0.265 176.568 176.300 0.005 0.000 1.093 169 D CA -0.395 53.609 54.000 0.006 0.000 0.850 169 D CB 1.524 42.329 40.800 0.007 0.000 1.046 169 D HN 0.557 nan 8.370 nan 0.000 0.507 170 C N 3.301 122.604 119.300 0.004 0.000 2.539 170 C HA 0.330 4.789 4.460 -0.000 0.000 0.271 170 C C 1.500 176.492 174.990 0.004 0.000 1.412 170 C CA 0.221 59.241 59.018 0.004 0.000 1.729 170 C CB -1.502 26.239 27.740 0.003 0.000 1.739 170 C HN 0.859 nan 8.230 nan 0.000 0.570 171 G N 0.948 109.750 108.800 0.004 0.000 2.726 171 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.261 171 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.261 171 G C -0.897 174.005 174.900 0.003 0.000 1.352 171 G CA 0.236 45.338 45.100 0.004 0.000 0.906 171 G HN 0.576 nan 8.290 nan 0.000 0.566 172 I N -0.119 120.453 120.570 0.003 0.000 2.692 172 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 172 I C -0.113 176.005 176.117 0.002 0.000 1.200 172 I CA -1.009 60.292 61.300 0.003 0.000 1.036 172 I CB 1.788 39.790 38.000 0.003 0.000 1.258 172 I HN 0.887 nan 8.210 nan 0.000 0.421 173 E N 4.832 125.033 120.200 0.002 0.000 2.366 173 E HA 0.438 4.787 4.350 -0.000 0.000 0.266 173 E C -0.749 175.852 176.600 0.002 0.000 1.051 173 E CA -0.374 56.028 56.400 0.002 0.000 0.884 173 E CB 0.845 30.546 29.700 0.001 0.000 1.006 173 E HN 0.623 nan 8.360 nan 0.000 0.417 174 T N 0.000 114.555 114.554 0.002 0.000 3.816 174 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 174 T CA 0.000 62.101 62.100 0.002 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658