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 2btl_1_B DATA FIRST_RESID 27 DATA SEQUENCE HMSSGNASWF QAIKAKKLNT PPPKFEGSGV PDNENMKPSQ QHGYWRRQAR DATA SEQUENCE FKPGKGGRCP VPDAWYFYYT GTGPAADMNW GDTQDGIVWM AAKGADTKSR DATA SEQUENCE SNQGTRDPDK FDQYPLRFSD GGPDGNFRWD FIPL 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.319 175.328 -0.015 0.000 0.993 27 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 27 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 28 M N 4.984 124.242 119.600 -0.570 0.000 2.134 28 M HA 0.415 4.897 4.480 0.002 0.000 0.310 28 M C -0.852 175.104 176.300 -0.573 0.000 0.966 28 M CA -0.771 54.270 55.300 -0.431 0.000 0.922 28 M CB 1.149 33.632 32.600 -0.196 0.000 1.537 28 M HN 0.712 nan 8.290 nan 0.000 0.424 29 S N 3.283 118.723 115.700 -0.432 0.000 2.498 29 S HA 0.155 4.626 4.470 0.002 0.000 0.281 29 S C 0.495 174.998 174.600 -0.162 0.000 1.265 29 S CA -0.259 57.783 58.200 -0.262 0.000 1.071 29 S CB 0.642 63.758 63.200 -0.140 0.000 0.894 29 S HN 0.796 nan 8.310 nan 0.000 0.491 30 S N 3.128 118.760 115.700 -0.113 0.000 2.470 30 S HA 0.190 4.661 4.470 0.002 0.000 0.225 30 S C 1.409 175.966 174.600 -0.073 0.000 1.006 30 S CA 0.057 58.210 58.200 -0.079 0.000 0.934 30 S CB -0.731 62.439 63.200 -0.050 0.000 0.778 30 S HN 1.159 nan 8.310 nan 0.000 0.517 31 G N 3.309 112.071 108.800 -0.063 0.000 2.578 31 G HA2 -0.132 3.829 3.960 0.002 0.000 0.287 31 G HA3 -0.132 3.829 3.960 0.002 0.000 0.287 31 G C -0.239 174.613 174.900 -0.081 0.000 0.568 31 G CA -0.139 44.923 45.100 -0.064 0.000 1.150 31 G HN 0.610 nan 8.290 nan 0.000 0.251 32 N N 0.662 119.315 118.700 -0.079 0.000 1.614 32 N HA 0.072 4.813 4.740 0.002 0.000 0.364 32 N C 0.606 176.068 175.510 -0.079 0.000 1.227 32 N CA 0.780 53.773 53.050 -0.095 0.000 0.769 32 N CB 0.357 38.797 38.487 -0.079 0.000 0.982 32 N HN 0.849 nan 8.380 nan 0.000 0.526 33 A N 2.142 124.870 122.820 -0.153 0.000 2.279 33 A HA 0.493 4.814 4.320 0.002 0.000 0.303 33 A C 0.466 177.925 177.584 -0.209 0.000 1.108 33 A CA -0.669 51.272 52.037 -0.160 0.000 0.830 33 A CB 1.043 19.915 19.000 -0.213 0.000 1.106 33 A HN 0.617 nan 8.150 nan 0.000 0.493 34 S N -0.117 115.430 115.700 -0.256 0.000 2.560 34 S HA 0.021 4.492 4.470 0.002 0.000 0.284 34 S C 0.596 174.974 174.600 -0.370 0.000 1.327 34 S CA 0.023 57.924 58.200 -0.499 0.000 1.055 34 S CB -0.103 62.818 63.200 -0.466 0.000 0.868 34 S HN 0.603 nan 8.310 nan 0.000 0.506 35 W N 3.284 124.359 121.300 -0.375 0.000 2.421 35 W HA 0.136 4.796 4.660 0.000 0.000 0.270 35 W C 0.135 176.166 176.519 -0.813 0.000 1.233 35 W CA -0.261 56.669 57.345 -0.692 0.000 1.226 35 W CB 0.018 28.985 29.460 -0.823 0.000 1.121 35 W HN 0.522 nan 8.180 nan 0.000 0.579 36 F N 0.085 120.064 119.950 0.049 0.000 2.575 36 F HA 0.240 4.768 4.527 0.002 0.000 0.330 36 F C 0.783 176.623 175.800 0.065 0.000 1.056 36 F CA -1.633 56.402 58.000 0.058 0.000 0.964 36 F CB 0.401 39.390 39.000 -0.018 0.000 1.258 36 F HN -0.284 nan 8.300 nan 0.000 0.484 37 Q N 1.464 121.444 119.800 0.300 0.000 2.524 37 Q HA 0.520 4.861 4.340 0.002 0.000 0.246 37 Q C -0.564 175.534 176.000 0.164 0.000 1.063 37 Q CA -0.661 55.282 55.803 0.233 0.000 0.945 37 Q CB 0.613 29.496 28.738 0.242 0.000 1.292 37 Q HN 0.726 nan 8.270 nan 0.000 0.518 38 A N 1.954 124.789 122.820 0.025 0.000 2.340 38 A HA 0.505 4.826 4.320 0.002 0.000 0.268 38 A C 0.234 177.874 177.584 0.094 0.000 1.100 38 A CA -0.937 50.977 52.037 -0.204 0.000 0.803 38 A CB 0.102 18.704 19.000 -0.664 0.000 1.043 38 A HN 0.746 nan 8.150 nan 0.000 0.488 39 I N -1.291 119.370 120.570 0.151 0.000 2.612 39 I HA 0.618 4.790 4.170 0.002 0.000 0.295 39 I C -0.382 175.911 176.117 0.292 0.000 1.011 39 I CA -0.589 60.830 61.300 0.200 0.000 1.326 39 I CB 1.204 39.168 38.000 -0.061 0.000 1.427 39 I HN 0.489 nan 8.210 nan 0.000 0.537 40 K N 4.435 125.052 120.400 0.362 0.000 2.443 40 K HA 0.667 4.988 4.320 0.002 0.000 0.252 40 K C -0.741 175.980 176.600 0.201 0.000 0.933 40 K CA -0.806 55.656 56.287 0.292 0.000 0.792 40 K CB 2.256 34.864 32.500 0.180 0.000 1.185 40 K HN 0.835 nan 8.250 nan 0.000 0.425 41 A N 2.164 125.008 122.820 0.039 0.000 2.445 41 A HA 0.093 4.415 4.320 0.002 0.000 0.242 41 A C 0.511 177.937 177.584 -0.263 0.000 1.075 41 A CA 0.081 51.825 52.037 -0.489 0.000 0.777 41 A CB 0.272 19.036 19.000 -0.393 0.000 1.013 41 A HN 0.847 nan 8.150 nan 0.000 0.493 42 K N 0.195 120.401 120.400 -0.323 0.000 2.361 42 K HA 0.030 4.351 4.320 0.002 0.000 0.196 42 K C 0.150 176.668 176.600 -0.137 0.000 1.039 42 K CA 1.061 57.243 56.287 -0.174 0.000 1.001 42 K CB 0.014 32.418 32.500 -0.159 0.000 0.795 42 K HN 0.792 nan 8.250 nan 0.000 0.495 43 K N -0.120 120.183 120.400 -0.162 0.000 2.548 43 K HA 0.326 4.647 4.320 0.002 0.000 0.282 43 K C -0.889 175.652 176.600 -0.099 0.000 1.006 43 K CA -0.889 55.332 56.287 -0.110 0.000 0.892 43 K CB 1.165 33.608 32.500 -0.094 0.000 1.499 43 K HN -0.198 nan 8.250 nan 0.000 0.433 44 L N 1.351 122.533 121.223 -0.069 0.000 2.452 44 L HA 0.164 4.505 4.340 0.002 0.000 0.267 44 L C 0.788 177.636 176.870 -0.037 0.000 1.188 44 L CA -0.031 54.777 54.840 -0.052 0.000 0.821 44 L CB -0.004 42.027 42.059 -0.047 0.000 1.102 44 L HN 0.966 nan 8.230 nan 0.000 0.470 45 N N 0.272 118.965 118.700 -0.012 0.000 2.771 45 N HA -0.148 4.593 4.740 0.002 0.000 0.249 45 N C -0.898 174.613 175.510 0.003 0.000 1.069 45 N CA 0.247 53.301 53.050 0.006 0.000 0.688 45 N CB -0.254 38.232 38.487 -0.001 0.000 0.928 45 N HN 0.762 nan 8.380 nan 0.000 0.551 46 T N 1.836 116.401 114.554 0.017 0.000 2.794 46 T HA 0.480 4.831 4.350 0.002 0.000 0.280 46 T C -1.908 172.860 174.700 0.114 0.000 0.987 46 T CA -0.834 61.268 62.100 0.002 0.000 0.993 46 T CB 1.920 70.707 68.868 -0.135 0.000 0.939 46 T HN 0.163 nan 8.240 nan 0.000 0.449 47 P HA 0.270 nan 4.420 nan 0.000 0.271 47 P C -2.727 174.664 177.300 0.153 0.000 1.244 47 P CA -1.396 61.773 63.100 0.116 0.000 0.793 47 P CB -0.645 31.083 31.700 0.046 0.000 0.984 48 P HA 0.099 nan 4.420 nan 0.000 0.268 48 P C -2.185 174.732 177.300 -0.638 0.000 1.208 48 P CA -0.662 62.200 63.100 -0.395 0.000 0.777 48 P CB -1.107 30.424 31.700 -0.281 0.000 0.875 49 P HA 0.108 nan 4.420 nan 0.000 0.268 49 P C -0.641 176.043 177.300 -1.027 0.000 1.205 49 P CA 0.364 62.515 63.100 -1.582 0.000 0.771 49 P CB 0.678 30.989 31.700 -2.315 0.000 0.858 50 K N 2.034 121.899 120.400 -0.891 0.000 2.203 50 K HA 0.596 4.917 4.320 0.002 0.000 0.251 50 K C -0.704 175.374 176.600 -0.870 0.000 0.944 50 K CA -0.523 55.420 56.287 -0.574 0.000 0.829 50 K CB 1.122 33.442 32.500 -0.300 0.000 1.125 50 K HN 0.319 nan 8.250 nan 0.000 0.430 51 F N 0.870 120.635 119.950 -0.309 0.000 2.507 51 F HA 0.229 4.757 4.527 0.001 0.000 0.325 51 F C 0.262 175.949 175.800 -0.188 0.000 1.116 51 F CA -0.940 56.865 58.000 -0.325 0.000 0.930 51 F CB 1.844 40.633 39.000 -0.352 0.000 1.146 51 F HN 0.453 nan 8.300 nan 0.000 0.447 52 E N 1.983 122.164 120.200 -0.032 0.000 2.344 52 E HA 0.491 4.842 4.350 0.002 0.000 0.270 52 E C 0.614 177.241 176.600 0.046 0.000 1.021 52 E CA 0.768 57.169 56.400 0.002 0.000 0.887 52 E CB 0.602 30.292 29.700 -0.017 0.000 0.997 52 E HN 0.893 nan 8.360 nan 0.000 0.429 53 G N 2.806 111.639 108.800 0.055 0.000 2.632 53 G HA2 -0.324 3.637 3.960 0.002 0.000 0.224 53 G HA3 -0.324 3.637 3.960 0.002 0.000 0.224 53 G C 0.777 175.722 174.900 0.075 0.000 1.341 53 G CA 0.091 45.230 45.100 0.066 0.000 0.880 53 G HN 0.974 nan 8.290 nan 0.000 0.566 54 S N -0.826 114.913 115.700 0.066 0.000 2.402 54 S HA 0.294 4.765 4.470 0.002 0.000 0.229 54 S C 2.666 177.275 174.600 0.014 0.000 1.021 54 S CA 1.939 60.177 58.200 0.063 0.000 0.974 54 S CB -0.244 62.990 63.200 0.056 0.000 0.800 54 S HN 2.929 nan 8.310 nan 0.000 0.484 55 G N 0.123 108.874 108.800 -0.081 0.000 2.176 55 G HA2 -0.236 3.726 3.960 0.002 0.000 0.253 55 G HA3 -0.236 3.726 3.960 0.002 0.000 0.253 55 G C 0.121 174.864 174.900 -0.261 0.000 0.979 55 G CA 0.150 44.935 45.100 -0.524 0.000 0.641 55 G HN 1.149 nan 8.290 nan 0.000 0.530 56 V N 2.290 122.115 119.914 -0.148 0.000 2.432 56 V HA 0.632 4.754 4.120 0.002 0.000 0.275 56 V C -1.597 174.192 176.094 -0.508 0.000 1.043 56 V CA -1.956 60.090 62.300 -0.423 0.000 0.925 56 V CB 1.265 32.970 31.823 -0.197 0.000 0.985 56 V HN 0.112 nan 8.190 nan 0.000 0.466 57 P HA 0.150 nan 4.420 nan 0.000 0.270 57 P C -0.922 175.975 177.300 -0.671 0.000 1.223 57 P CA -0.213 62.217 63.100 -1.116 0.000 0.785 57 P CB 0.339 30.998 31.700 -1.735 0.000 0.923 58 D N 1.449 121.533 120.400 -0.526 0.000 2.455 58 D HA 0.127 4.768 4.640 0.002 0.000 0.241 58 D C 0.256 176.463 176.300 -0.155 0.000 1.138 58 D CA 1.113 54.961 54.000 -0.253 0.000 0.877 58 D CB -0.339 40.352 40.800 -0.182 0.000 1.187 58 D HN 0.224 nan 8.370 nan 0.000 0.451 59 N N 1.347 120.006 118.700 -0.068 0.000 2.699 59 N HA -0.007 4.734 4.740 0.002 0.000 0.271 59 N C -0.129 175.351 175.510 -0.050 0.000 1.216 59 N CA -0.287 52.759 53.050 -0.006 0.000 0.844 59 N CB 0.775 39.349 38.487 0.144 0.000 1.462 59 N HN 0.224 nan 8.380 nan 0.000 0.555 60 E N 0.693 120.844 120.200 -0.083 0.000 2.472 60 E HA -0.041 4.310 4.350 0.002 0.000 0.200 60 E C 0.170 176.714 176.600 -0.094 0.000 1.046 60 E CA 0.369 56.720 56.400 -0.081 0.000 0.871 60 E CB 0.207 29.857 29.700 -0.084 0.000 0.806 60 E HN 0.336 nan 8.360 nan 0.000 0.533 61 N N 0.475 119.101 118.700 -0.123 0.000 2.389 61 N HA 0.055 4.796 4.740 0.002 0.000 0.237 61 N C -0.918 174.511 175.510 -0.135 0.000 1.148 61 N CA 0.354 53.317 53.050 -0.146 0.000 0.854 61 N CB 0.277 38.636 38.487 -0.213 0.000 1.115 61 N HN 0.026 nan 8.380 nan 0.000 0.492 62 M N 0.084 119.631 119.600 -0.089 0.000 2.414 62 M HA 0.267 4.749 4.480 0.002 0.000 0.287 62 M C -0.655 175.626 176.300 -0.032 0.000 1.181 62 M CA -0.646 54.614 55.300 -0.066 0.000 0.933 62 M CB 2.233 34.807 32.600 -0.042 0.000 1.732 62 M HN -0.275 nan 8.290 nan 0.000 0.486 63 K N 1.708 122.095 120.400 -0.021 0.000 2.098 63 K HA 0.413 4.734 4.320 0.002 0.000 0.261 63 K C -1.821 174.789 176.600 0.016 0.000 0.987 63 K CA -1.645 54.639 56.287 -0.006 0.000 0.916 63 K CB 0.911 33.407 32.500 -0.007 0.000 1.039 63 K HN 0.223 nan 8.250 nan 0.000 0.455 64 P HA -0.203 nan 4.420 nan 0.000 0.219 64 P C 0.927 178.258 177.300 0.051 0.000 1.144 64 P CA 1.395 64.514 63.100 0.031 0.000 0.806 64 P CB 0.180 31.890 31.700 0.017 0.000 0.771 65 S N -1.670 114.057 115.700 0.045 0.000 2.481 65 S HA -0.098 4.373 4.470 0.002 0.000 0.231 65 S C 1.603 176.285 174.600 0.138 0.000 0.996 65 S CA 0.619 58.856 58.200 0.061 0.000 0.942 65 S CB -0.766 62.453 63.200 0.032 0.000 0.768 65 S HN 0.303 nan 8.310 nan 0.000 0.520 66 Q N 0.215 120.088 119.800 0.121 0.000 2.282 66 Q HA 0.239 4.581 4.340 0.002 0.000 0.206 66 Q C -0.019 176.022 176.000 0.070 0.000 0.878 66 Q CA 0.027 55.893 55.803 0.106 0.000 0.944 66 Q CB 0.263 29.009 28.738 0.013 0.000 1.100 66 Q HN 0.432 nan 8.270 nan 0.000 0.509 67 Q N 2.339 122.242 119.800 0.170 0.000 2.553 67 Q HA 0.093 4.434 4.340 0.002 0.000 0.221 67 Q C -0.727 175.440 176.000 0.279 0.000 1.219 67 Q CA 0.283 56.196 55.803 0.185 0.000 0.955 67 Q CB 0.002 28.810 28.738 0.117 0.000 1.399 67 Q HN 0.377 nan 8.270 nan 0.000 0.551 68 H N -1.249 118.022 119.070 0.335 0.000 3.094 68 H HA 0.725 5.287 4.556 0.009 0.000 0.335 68 H C -0.830 174.813 175.328 0.525 0.000 1.254 68 H CA -0.538 55.751 56.048 0.402 0.000 1.240 68 H CB 1.225 31.102 29.762 0.191 0.000 1.936 68 H HN 0.474 nan 8.280 nan 0.000 0.536 69 G N 0.720 109.928 108.800 0.680 0.000 2.341 69 G HA2 0.383 4.344 3.960 0.002 0.000 0.299 69 G HA3 0.383 4.344 3.960 0.002 0.000 0.299 69 G C -2.228 172.745 174.900 0.122 0.000 1.274 69 G CA -0.478 44.735 45.100 0.188 0.000 0.853 69 G HN 0.860 nan 8.290 nan 0.000 0.493 70 Y N -2.285 117.643 120.300 -0.620 0.000 2.512 70 Y HA 0.799 5.352 4.550 0.005 0.000 0.348 70 Y C -1.331 174.276 175.900 -0.489 0.000 0.990 70 Y CA -2.262 55.447 58.100 -0.651 0.000 1.033 70 Y CB 1.320 38.983 38.460 -1.329 0.000 1.259 70 Y HN 0.575 nan 8.280 nan 0.000 0.461 71 W N 3.024 124.322 121.300 -0.003 0.000 2.376 71 W HA 0.676 5.334 4.660 -0.003 0.000 0.322 71 W C 0.002 176.767 176.519 0.410 0.000 1.160 71 W CA -0.562 56.918 57.345 0.226 0.000 1.218 71 W CB 1.469 31.116 29.460 0.310 0.000 1.205 71 W HN 0.559 nan 8.180 nan 0.000 0.559 72 R N 3.539 124.422 120.500 0.639 0.000 2.513 72 R HA 0.401 4.742 4.340 0.002 0.000 0.301 72 R C -0.257 176.081 176.300 0.065 0.000 0.968 72 R CA -0.979 55.338 56.100 0.363 0.000 0.872 72 R CB 1.198 31.707 30.300 0.349 0.000 1.177 72 R HN 0.639 nan 8.270 nan 0.000 0.444 73 R N 2.903 123.047 120.500 -0.593 0.000 2.537 73 R HA 0.007 4.349 4.340 0.002 0.000 0.280 73 R C -0.989 175.075 176.300 -0.393 0.000 1.058 73 R CA 0.216 55.634 56.100 -1.138 0.000 1.057 73 R CB 0.849 30.297 30.300 -1.420 0.000 0.973 73 R HN 0.662 nan 8.270 nan 0.000 0.438 74 Q N 2.931 122.578 119.800 -0.256 0.000 2.292 74 Q HA 0.441 4.783 4.340 0.002 0.000 0.270 74 Q C -1.518 174.463 176.000 -0.031 0.000 1.024 74 Q CA -0.528 55.254 55.803 -0.035 0.000 0.768 74 Q CB 2.068 30.903 28.738 0.162 0.000 1.250 74 Q HN 0.785 nan 8.270 nan 0.000 0.447 75 A N 4.081 126.890 122.820 -0.018 0.000 2.386 75 A HA 0.681 5.002 4.320 0.002 0.000 0.248 75 A C -0.539 177.057 177.584 0.020 0.000 1.082 75 A CA -0.119 51.909 52.037 -0.016 0.000 0.789 75 A CB 0.491 19.515 19.000 0.040 0.000 1.025 75 A HN 0.851 nan 8.150 nan 0.000 0.490 76 R N -0.345 120.092 120.500 -0.105 0.000 2.808 76 R HA 0.678 5.020 4.340 0.002 0.000 0.272 76 R C -1.970 174.167 176.300 -0.272 0.000 0.995 76 R CA -0.457 55.620 56.100 -0.040 0.000 0.917 76 R CB 1.860 32.164 30.300 0.006 0.000 1.217 76 R HN 0.596 nan 8.270 nan 0.000 0.471 77 F N 1.247 121.220 119.950 0.038 0.000 2.574 77 F HA 0.351 4.879 4.527 0.002 0.000 0.313 77 F C -0.338 175.480 175.800 0.029 0.000 1.130 77 F CA -0.811 57.207 58.000 0.030 0.000 0.936 77 F CB 2.117 41.131 39.000 0.023 0.000 1.219 77 F HN 0.368 nan 8.300 nan 0.000 0.445 78 K N 3.081 123.591 120.400 0.184 0.000 2.281 78 K HA 0.751 5.072 4.320 0.002 0.000 0.242 78 K C -3.184 173.488 176.600 0.121 0.000 0.971 78 K CA -2.116 54.244 56.287 0.122 0.000 0.834 78 K CB 2.090 34.632 32.500 0.070 0.000 1.181 78 K HN 0.140 nan 8.250 nan 0.000 0.435 79 P HA 0.212 nan 4.420 nan 0.000 0.275 79 P C -0.517 176.817 177.300 0.057 0.000 1.228 79 P CA -0.016 63.124 63.100 0.067 0.000 0.786 79 P CB 1.471 33.200 31.700 0.048 0.000 0.927 80 G N 1.746 110.578 108.800 0.053 0.000 2.772 80 G HA2 0.193 4.155 3.960 0.002 0.000 0.284 80 G HA3 0.193 4.155 3.960 0.002 0.000 0.284 80 G C 0.429 175.350 174.900 0.035 0.000 1.217 80 G CA -0.440 44.686 45.100 0.043 0.000 0.831 80 G HN 0.203 nan 8.290 nan 0.000 0.523 81 K N 0.033 120.451 120.400 0.032 0.000 1.969 81 K HA -0.007 4.314 4.320 0.002 0.000 0.216 81 K C 1.381 177.996 176.600 0.024 0.000 1.048 81 K CA 1.369 57.671 56.287 0.025 0.000 0.948 81 K CB -0.793 31.720 32.500 0.022 0.000 0.726 81 K HN 0.489 nan 8.250 nan 0.000 0.442 82 G N -0.072 108.745 108.800 0.028 0.000 2.415 82 G HA2 0.449 4.410 3.960 0.002 0.000 0.317 82 G HA3 0.449 4.410 3.960 0.002 0.000 0.317 82 G C 0.607 175.525 174.900 0.029 0.000 1.152 82 G CA 0.109 45.224 45.100 0.025 0.000 0.956 82 G HN 0.430 nan 8.290 nan 0.000 0.458 83 G N 2.792 111.604 108.800 0.019 0.000 2.672 83 G HA2 -0.326 3.635 3.960 0.002 0.000 0.332 83 G HA3 -0.326 3.635 3.960 0.002 0.000 0.332 83 G C 0.472 175.391 174.900 0.030 0.000 1.213 83 G CA 0.538 45.645 45.100 0.012 0.000 0.980 83 G HN 0.859 nan 8.290 nan 0.000 0.548 84 R N -0.842 119.684 120.500 0.043 0.000 2.637 84 R HA 0.543 4.884 4.340 0.002 0.000 0.291 84 R C -0.712 175.715 176.300 0.211 0.000 0.963 84 R CA -0.611 55.557 56.100 0.114 0.000 0.901 84 R CB 1.837 32.190 30.300 0.088 0.000 1.160 84 R HN 0.513 nan 8.270 nan 0.000 0.457 85 C N 3.560 122.985 119.300 0.210 0.000 2.463 85 C HA 0.378 4.839 4.460 0.002 0.000 0.380 85 C C -2.063 173.036 174.990 0.181 0.000 1.264 85 C CA -1.449 57.672 59.018 0.172 0.000 2.161 85 C CB 0.784 28.574 27.740 0.083 0.000 2.515 85 C HN 0.511 nan 8.230 nan 0.000 0.565 86 P HA 0.290 nan 4.420 nan 0.000 0.280 86 P C -0.753 176.401 177.300 -0.244 0.000 1.244 86 P CA -0.006 62.869 63.100 -0.374 0.000 0.784 86 P CB 0.733 32.282 31.700 -0.251 0.000 0.913 87 V N 4.970 124.697 119.914 -0.312 0.000 2.715 87 V HA 0.531 4.653 4.120 0.002 0.000 0.310 87 V C -2.416 173.589 176.094 -0.148 0.000 1.054 87 V CA -3.005 59.202 62.300 -0.154 0.000 0.928 87 V CB 1.649 33.424 31.823 -0.080 0.000 1.007 87 V HN 0.407 nan 8.190 nan 0.000 0.437 88 P HA 0.022 nan 4.420 nan 0.000 0.268 88 P C -0.709 176.582 177.300 -0.014 0.000 1.189 88 P CA 0.305 63.369 63.100 -0.059 0.000 0.771 88 P CB 0.248 31.913 31.700 -0.059 0.000 0.822 89 D N 0.162 120.585 120.400 0.039 0.000 2.382 89 D HA 0.265 4.906 4.640 0.002 0.000 0.240 89 D C 0.132 176.559 176.300 0.212 0.000 1.146 89 D CA 0.529 54.588 54.000 0.097 0.000 0.897 89 D CB 0.736 41.633 40.800 0.161 0.000 1.197 89 D HN 0.290 nan 8.370 nan 0.000 0.432 90 A N 1.789 124.703 122.820 0.155 0.000 2.337 90 A HA 0.624 4.946 4.320 0.002 0.000 0.331 90 A C -1.519 176.163 177.584 0.162 0.000 1.137 90 A CA -0.702 51.463 52.037 0.213 0.000 0.807 90 A CB 0.962 20.038 19.000 0.126 0.000 1.250 90 A HN 0.525 nan 8.150 nan 0.000 0.468 91 W N 0.015 121.365 121.300 0.082 0.000 2.739 91 W HA 0.638 5.297 4.660 -0.002 0.000 0.331 91 W C -1.440 175.227 176.519 0.246 0.000 1.049 91 W CA -0.082 57.409 57.345 0.243 0.000 1.234 91 W CB 1.326 30.916 29.460 0.217 0.000 1.404 91 W HN 0.565 nan 8.180 nan 0.000 0.477 92 Y N 2.507 123.139 120.300 0.553 0.000 2.393 92 Y HA 0.459 5.009 4.550 0.001 0.000 0.341 92 Y C -0.380 175.392 175.900 -0.213 0.000 0.988 92 Y CA -1.462 56.753 58.100 0.192 0.000 1.078 92 Y CB 1.376 39.852 38.460 0.026 0.000 1.203 92 Y HN 0.287 nan 8.280 nan 0.000 0.453 93 F N 3.675 123.115 119.950 -0.849 0.000 2.394 93 F HA 0.561 5.089 4.527 0.001 0.000 0.340 93 F C -1.423 173.705 175.800 -1.120 0.000 1.105 93 F CA -0.829 56.364 58.000 -1.347 0.000 1.124 93 F CB 0.402 38.224 39.000 -1.963 0.000 1.145 93 F HN 0.383 nan 8.300 nan 0.000 0.505 94 Y N 4.074 123.341 120.300 -1.722 0.000 2.477 94 Y HA 0.381 4.932 4.550 0.001 0.000 0.347 94 Y C -1.009 173.925 175.900 -1.610 0.000 0.981 94 Y CA -1.076 56.237 58.100 -1.312 0.000 1.033 94 Y CB 1.052 38.797 38.460 -1.192 0.000 1.245 94 Y HN 0.442 nan 8.280 nan 0.000 0.455 95 Y N 0.508 120.538 120.300 -0.450 0.000 2.379 95 Y HA 0.133 4.684 4.550 0.001 0.000 0.337 95 Y C 1.019 176.931 175.900 0.019 0.000 1.238 95 Y CA -0.116 57.874 58.100 -0.183 0.000 1.405 95 Y CB 0.494 38.970 38.460 0.026 0.000 1.310 95 Y HN 0.492 nan 8.280 nan 0.000 0.569 96 T N 2.328 117.104 114.554 0.370 0.000 2.871 96 T HA 0.286 4.637 4.350 0.002 0.000 0.296 96 T C 1.033 175.987 174.700 0.424 0.000 0.998 96 T CA 1.246 63.701 62.100 0.591 0.000 1.162 96 T CB -0.182 69.199 68.868 0.855 0.000 0.947 96 T HN 1.044 nan 8.240 nan 0.000 0.536 97 G N 2.715 111.756 108.800 0.401 0.000 2.157 97 G HA2 -0.228 3.733 3.960 0.002 0.000 0.248 97 G HA3 -0.228 3.733 3.960 0.002 0.000 0.248 97 G C 0.293 175.321 174.900 0.214 0.000 0.979 97 G CA 0.213 45.470 45.100 0.262 0.000 0.650 97 G HN 1.180 nan 8.290 nan 0.000 0.529 98 T N -2.445 112.262 114.554 0.254 0.000 2.916 98 T HA 0.936 5.287 4.350 0.002 0.000 0.292 98 T C 0.953 175.726 174.700 0.122 0.000 1.064 98 T CA 0.558 62.768 62.100 0.184 0.000 1.011 98 T CB 2.350 71.355 68.868 0.229 0.000 1.152 98 T HN 2.274 nan 8.240 nan 0.000 0.510 99 G N 1.752 110.543 108.800 -0.014 0.000 2.693 99 G HA2 -0.104 3.858 3.960 0.002 0.000 0.226 99 G HA3 -0.104 3.858 3.960 0.002 0.000 0.226 99 G C -2.052 172.696 174.900 -0.254 0.000 1.354 99 G CA -0.263 44.639 45.100 -0.330 0.000 0.873 99 G HN 0.746 nan 8.290 nan 0.000 0.562 100 P HA 0.168 nan 4.420 nan 0.000 0.221 100 P C 1.029 178.236 177.300 -0.156 0.000 1.145 100 P CA 2.483 65.449 63.100 -0.224 0.000 0.795 100 P CB 0.101 31.655 31.700 -0.244 0.000 0.775 101 A N -1.259 121.466 122.820 -0.160 0.000 3.041 101 A HA 0.624 4.946 4.320 0.002 0.000 0.307 101 A C 1.630 179.164 177.584 -0.083 0.000 1.116 101 A CA 0.196 52.105 52.037 -0.213 0.000 1.001 101 A CB -0.522 18.157 19.000 -0.535 0.000 1.112 101 A HN 0.073 nan 8.150 nan 0.000 0.556 102 A N 0.218 123.041 122.820 0.005 0.000 1.940 102 A HA -0.165 4.156 4.320 0.002 0.000 0.219 102 A C 1.555 179.185 177.584 0.078 0.000 1.176 102 A CA 1.905 53.989 52.037 0.078 0.000 0.631 102 A CB -0.274 18.759 19.000 0.055 0.000 0.814 102 A HN 0.478 nan 8.150 nan 0.000 0.446 103 D N -0.434 119.987 120.400 0.034 0.000 2.312 103 D HA 0.008 4.649 4.640 0.002 0.000 0.211 103 D C 0.784 177.108 176.300 0.040 0.000 0.964 103 D CA 0.445 54.465 54.000 0.033 0.000 0.877 103 D CB -0.195 40.612 40.800 0.011 0.000 0.924 103 D HN 0.483 nan 8.370 nan 0.000 0.515 104 M N 1.038 120.667 119.600 0.049 0.000 2.243 104 M HA 0.063 4.544 4.480 0.002 0.000 0.341 104 M C 0.567 176.908 176.300 0.069 0.000 1.130 104 M CA -0.050 55.286 55.300 0.059 0.000 1.162 104 M CB 0.541 33.209 32.600 0.112 0.000 1.497 104 M HN -0.247 nan 8.290 nan 0.000 0.456 105 N N 0.717 119.398 118.700 -0.031 0.000 2.493 105 N HA 0.167 4.908 4.740 0.002 0.000 0.275 105 N C -1.153 174.138 175.510 -0.366 0.000 1.186 105 N CA -0.362 52.642 53.050 -0.076 0.000 0.978 105 N CB 0.699 39.144 38.487 -0.070 0.000 1.184 105 N HN 0.621 nan 8.380 nan 0.000 0.487 106 W N 0.883 121.882 121.300 -0.502 0.000 2.347 106 W HA 0.245 4.878 4.660 -0.045 0.000 0.333 106 W C 1.272 177.144 176.519 -1.078 0.000 1.383 106 W CA 1.548 58.328 57.345 -0.941 0.000 1.283 106 W CB -0.080 29.167 29.460 -0.356 0.000 1.253 106 W HN 0.817 nan 8.180 nan 0.000 0.563 107 G N 3.115 110.377 108.800 -2.563 0.000 2.232 107 G HA2 -0.299 3.662 3.960 0.002 0.000 0.226 107 G HA3 -0.299 3.662 3.960 0.002 0.000 0.226 107 G C 0.077 174.412 174.900 -0.942 0.000 0.996 107 G CA -0.118 43.986 45.100 -1.660 0.000 0.626 107 G HN 0.525 nan 8.290 nan 0.000 0.509 108 D N 2.075 122.028 120.400 -0.744 0.000 2.506 108 D HA 0.368 5.009 4.640 0.002 0.000 0.234 108 D C 0.940 177.240 176.300 0.000 0.000 1.143 108 D CA 1.013 54.874 54.000 -0.231 0.000 0.871 108 D CB 0.596 41.323 40.800 -0.122 0.000 1.190 108 D HN 0.227 nan 8.370 nan 0.000 0.459 109 T N 2.753 117.315 114.554 0.012 0.000 2.799 109 T HA 0.283 4.635 4.350 0.002 0.000 0.296 109 T C 0.273 175.023 174.700 0.083 0.000 0.947 109 T CA -0.208 61.931 62.100 0.064 0.000 1.141 109 T CB 0.671 69.559 68.868 0.032 0.000 0.891 109 T HN 0.239 nan 8.240 nan 0.000 0.533 110 Q N 2.714 122.580 119.800 0.109 0.000 2.364 110 Q HA 0.220 4.561 4.340 0.002 0.000 0.257 110 Q C -1.823 174.215 176.000 0.064 0.000 0.956 110 Q CA -0.613 55.231 55.803 0.068 0.000 0.924 110 Q CB 1.148 29.916 28.738 0.051 0.000 1.413 110 Q HN 0.495 nan 8.270 nan 0.000 0.418 111 D N 2.428 122.855 120.400 0.046 0.000 2.443 111 D HA 0.376 5.017 4.640 0.002 0.000 0.239 111 D C 1.107 177.432 176.300 0.042 0.000 1.136 111 D CA 1.789 55.821 54.000 0.054 0.000 0.879 111 D CB 0.720 41.542 40.800 0.036 0.000 1.195 111 D HN 0.903 nan 8.370 nan 0.000 0.443 112 G N 1.357 110.206 108.800 0.081 0.000 2.168 112 G HA2 -0.260 3.701 3.960 0.002 0.000 0.263 112 G HA3 -0.260 3.701 3.960 0.002 0.000 0.263 112 G C 0.264 175.223 174.900 0.098 0.000 0.977 112 G CA -0.056 45.055 45.100 0.019 0.000 0.659 112 G HN 0.516 nan 8.290 nan 0.000 0.533 113 I N 0.961 121.624 120.570 0.154 0.000 2.418 113 I HA 0.488 4.660 4.170 0.002 0.000 0.287 113 I C 0.323 176.485 176.117 0.075 0.000 1.008 113 I CA -1.137 60.216 61.300 0.089 0.000 1.104 113 I CB 1.979 39.867 38.000 -0.185 0.000 1.264 113 I HN 0.117 nan 8.210 nan 0.000 0.438 114 V N 2.381 122.378 119.914 0.138 0.000 2.513 114 V HA 0.576 4.697 4.120 0.002 0.000 0.299 114 V C -1.268 174.787 176.094 -0.065 0.000 1.035 114 V CA -0.663 61.672 62.300 0.058 0.000 0.889 114 V CB 1.568 33.451 31.823 0.101 0.000 0.988 114 V HN 0.671 nan 8.190 nan 0.000 0.440 115 W N 4.519 125.839 121.300 0.033 0.000 2.469 115 W HA 0.845 5.538 4.660 0.055 0.000 0.320 115 W C -0.085 176.526 176.519 0.154 0.000 1.086 115 W CA -0.588 56.694 57.345 -0.105 0.000 1.211 115 W CB 1.909 30.894 29.460 -0.792 0.000 1.298 115 W HN 0.399 nan 8.180 nan 0.000 0.525 116 M N 2.895 122.898 119.600 0.671 0.000 2.446 116 M HA 0.710 5.191 4.480 0.002 0.000 0.294 116 M C -0.763 176.019 176.300 0.804 0.000 1.158 116 M CA -0.989 54.689 55.300 0.629 0.000 0.899 116 M CB 1.793 34.605 32.600 0.353 0.000 1.687 116 M HN 0.506 nan 8.290 nan 0.000 0.455 117 A N 1.394 124.531 122.820 0.529 0.000 2.520 117 A HA 0.919 5.241 4.320 0.002 0.000 0.298 117 A C -0.792 176.883 177.584 0.152 0.000 1.051 117 A CA -0.549 51.664 52.037 0.293 0.000 0.690 117 A CB 1.394 20.356 19.000 -0.063 0.000 1.281 117 A HN 0.961 nan 8.150 nan 0.000 0.402 118 A N 1.553 124.440 122.820 0.112 0.000 2.272 118 A HA 0.593 4.915 4.320 0.002 0.000 0.275 118 A C 0.612 178.213 177.584 0.029 0.000 1.096 118 A CA -0.430 51.647 52.037 0.066 0.000 0.822 118 A CB 0.212 19.247 19.000 0.059 0.000 1.088 118 A HN 0.874 nan 8.150 nan 0.000 0.495 119 K N 0.291 120.706 120.400 0.024 0.000 2.472 119 K HA 0.186 4.508 4.320 0.002 0.000 0.280 119 K C 0.871 177.471 176.600 -0.000 0.000 1.028 119 K CA 1.299 57.591 56.287 0.008 0.000 1.045 119 K CB -0.401 32.107 32.500 0.012 0.000 0.902 119 K HN 1.842 nan 8.250 nan 0.000 0.478 120 G N 2.254 111.043 108.800 -0.019 0.000 2.141 120 G HA2 -0.267 3.695 3.960 0.002 0.000 0.242 120 G HA3 -0.267 3.695 3.960 0.002 0.000 0.242 120 G C 0.127 175.011 174.900 -0.027 0.000 0.982 120 G CA 0.218 45.304 45.100 -0.022 0.000 0.662 120 G HN 0.945 nan 8.290 nan 0.000 0.527 121 A N 0.174 122.966 122.820 -0.047 0.000 2.409 121 A HA 0.548 4.870 4.320 0.002 0.000 0.262 121 A C 0.229 177.714 177.584 -0.165 0.000 1.113 121 A CA 0.552 52.558 52.037 -0.052 0.000 0.790 121 A CB 0.570 19.543 19.000 -0.045 0.000 1.046 121 A HN 0.550 nan 8.150 nan 0.000 0.496 122 D N 2.395 122.716 120.400 -0.131 0.000 2.485 122 D HA 0.205 4.846 4.640 0.002 0.000 0.221 122 D C 1.341 177.413 176.300 -0.380 0.000 1.112 122 D CA 0.272 54.158 54.000 -0.191 0.000 0.911 122 D CB 0.453 41.207 40.800 -0.075 0.000 1.019 122 D HN 0.472 nan 8.370 nan 0.000 0.516 123 T N 0.484 114.649 114.554 -0.648 0.000 3.163 123 T HA -0.053 4.299 4.350 0.002 0.000 0.260 123 T C 1.419 175.866 174.700 -0.422 0.000 1.156 123 T CA 0.517 61.997 62.100 -1.032 0.000 1.072 123 T CB -0.011 68.213 68.868 -1.073 0.000 0.937 123 T HN 0.281 nan 8.240 nan 0.000 0.528 124 K N 1.450 121.720 120.400 -0.217 0.000 2.262 124 K HA 0.101 4.423 4.320 0.002 0.000 0.200 124 K C 1.104 177.726 176.600 0.036 0.000 1.049 124 K CA 0.279 56.534 56.287 -0.054 0.000 0.979 124 K CB 0.159 32.630 32.500 -0.049 0.000 0.773 124 K HN 0.541 nan 8.250 nan 0.000 0.474 125 S N 0.600 116.337 115.700 0.061 0.000 2.585 125 S HA 0.313 4.784 4.470 0.002 0.000 0.273 125 S C -0.190 174.554 174.600 0.239 0.000 1.339 125 S CA -0.718 57.564 58.200 0.137 0.000 1.028 125 S CB 1.360 64.639 63.200 0.130 0.000 0.906 125 S HN 0.073 nan 8.310 nan 0.000 0.528 126 R N 0.908 121.500 120.500 0.154 0.000 2.740 126 R HA 0.587 4.929 4.340 0.002 0.000 0.282 126 R C -0.175 176.164 176.300 0.065 0.000 0.969 126 R CA -0.382 55.801 56.100 0.138 0.000 0.918 126 R CB 2.082 32.454 30.300 0.121 0.000 1.175 126 R HN 0.953 nan 8.270 nan 0.000 0.464 127 S N 0.164 115.879 115.700 0.025 0.000 2.672 127 S HA 0.275 4.747 4.470 0.002 0.000 0.276 127 S C 0.137 174.715 174.600 -0.035 0.000 1.207 127 S CA -0.786 57.382 58.200 -0.053 0.000 1.002 127 S CB 1.136 64.227 63.200 -0.182 0.000 0.998 127 S HN 0.665 nan 8.310 nan 0.000 0.542 128 N N 0.162 118.824 118.700 -0.064 0.000 2.313 128 N HA 0.054 4.796 4.740 0.002 0.000 0.207 128 N C 1.286 176.765 175.510 -0.051 0.000 1.141 128 N CA -0.130 52.897 53.050 -0.039 0.000 0.830 128 N CB 0.063 38.527 38.487 -0.039 0.000 1.008 128 N HN 0.631 nan 8.380 nan 0.000 0.481 129 Q N 1.209 120.953 119.800 -0.095 0.000 2.079 129 Q HA 0.021 4.363 4.340 0.002 0.000 0.200 129 Q C 1.116 177.194 176.000 0.130 0.000 0.974 129 Q CA 1.492 57.223 55.803 -0.120 0.000 0.840 129 Q CB -0.178 28.368 28.738 -0.321 0.000 0.898 129 Q HN 0.306 nan 8.270 nan 0.000 0.430 130 G N -0.799 108.098 108.800 0.162 0.000 2.601 130 G HA2 -0.299 3.662 3.960 0.002 0.000 0.261 130 G HA3 -0.299 3.662 3.960 0.002 0.000 0.261 130 G C -0.076 175.028 174.900 0.339 0.000 1.289 130 G CA 0.362 45.591 45.100 0.215 0.000 0.920 130 G HN 0.829 nan 8.290 nan 0.000 0.571 131 T N -2.547 112.085 114.554 0.130 0.000 2.905 131 T HA 0.727 5.078 4.350 0.002 0.000 0.283 131 T C 0.130 174.419 174.700 -0.685 0.000 1.031 131 T CA -0.110 61.866 62.100 -0.205 0.000 1.002 131 T CB 2.160 70.963 68.868 -0.109 0.000 1.200 131 T HN 0.922 nan 8.240 nan 0.000 0.560 132 R N 0.707 120.506 120.500 -1.169 0.000 2.255 132 R HA 0.292 4.634 4.340 0.002 0.000 0.326 132 R C -1.055 174.923 176.300 -0.536 0.000 0.986 132 R CA -0.516 54.758 56.100 -1.376 0.000 0.847 132 R CB 0.562 29.818 30.300 -1.739 0.000 1.111 132 R HN 0.715 nan 8.270 nan 0.000 0.452 133 D N 6.395 126.643 120.400 -0.253 0.000 2.338 133 D HA 0.074 4.715 4.640 0.002 0.000 0.255 133 D C -1.521 174.728 176.300 -0.085 0.000 1.237 133 D CA -2.218 51.721 54.000 -0.101 0.000 0.883 133 D CB 1.549 42.344 40.800 -0.009 0.000 1.087 133 D HN 0.370 nan 8.370 nan 0.000 0.485 134 P HA -0.033 nan 4.420 nan 0.000 0.234 134 P C 0.180 177.441 177.300 -0.065 0.000 1.167 134 P CA 0.450 63.499 63.100 -0.084 0.000 0.763 134 P CB 0.582 32.230 31.700 -0.086 0.000 0.835 135 D N -0.222 120.133 120.400 -0.076 0.000 2.327 135 D HA 0.022 4.664 4.640 0.002 0.000 0.205 135 D C 1.756 177.975 176.300 -0.134 0.000 0.989 135 D CA 0.774 54.724 54.000 -0.083 0.000 0.873 135 D CB 0.300 41.057 40.800 -0.073 0.000 0.955 135 D HN 0.248 nan 8.370 nan 0.000 0.515 136 K N -0.858 119.424 120.400 -0.196 0.000 2.240 136 K HA 0.150 4.472 4.320 0.002 0.000 0.202 136 K C 0.053 176.301 176.600 -0.587 0.000 1.053 136 K CA 0.425 56.434 56.287 -0.463 0.000 0.973 136 K CB 0.638 32.743 32.500 -0.659 0.000 0.924 136 K HN -0.061 nan 8.250 nan 0.000 0.477 137 F N 1.214 121.154 119.950 -0.018 0.000 2.532 137 F HA 0.276 4.805 4.527 0.003 0.000 0.321 137 F C -0.218 175.563 175.800 -0.032 0.000 1.089 137 F CA -1.469 56.543 58.000 0.020 0.000 0.926 137 F CB 1.459 40.521 39.000 0.103 0.000 1.168 137 F HN -0.185 nan 8.300 nan 0.000 0.459 138 D N 0.756 121.273 120.400 0.194 0.000 2.358 138 D HA 0.149 4.790 4.640 0.002 0.000 0.244 138 D C -0.320 176.026 176.300 0.077 0.000 1.163 138 D CA -0.313 53.756 54.000 0.114 0.000 0.945 138 D CB 0.536 41.410 40.800 0.125 0.000 1.152 138 D HN 0.507 nan 8.370 nan 0.000 0.451 139 Q N 0.683 120.508 119.800 0.042 0.000 2.364 139 Q HA 0.103 4.444 4.340 0.002 0.000 0.267 139 Q C -0.659 175.413 176.000 0.120 0.000 0.999 139 Q CA -0.177 55.624 55.803 -0.003 0.000 0.886 139 Q CB 0.348 29.126 28.738 0.066 0.000 1.243 139 Q HN 0.496 nan 8.270 nan 0.000 0.415 140 Y N 1.868 122.209 120.300 0.068 0.000 2.397 140 Y HA 0.191 4.742 4.550 0.001 0.000 0.335 140 Y C -1.658 174.347 175.900 0.175 0.000 1.213 140 Y CA -2.409 55.731 58.100 0.066 0.000 1.391 140 Y CB 0.506 38.913 38.460 -0.088 0.000 1.293 140 Y HN 0.558 nan 8.280 nan 0.000 0.557 141 P HA 0.066 nan 4.420 nan 0.000 0.271 141 P C -0.831 176.590 177.300 0.202 0.000 1.218 141 P CA -0.004 63.217 63.100 0.202 0.000 0.780 141 P CB 0.972 32.709 31.700 0.062 0.000 0.901 142 L N 4.089 125.393 121.223 0.135 0.000 2.305 142 L HA 0.382 4.724 4.340 0.002 0.000 0.281 142 L C 1.006 177.815 176.870 -0.102 0.000 1.085 142 L CA -0.225 54.499 54.840 -0.193 0.000 0.813 142 L CB 0.427 42.186 42.059 -0.500 0.000 1.157 142 L HN 0.282 nan 8.230 nan 0.000 0.436 143 R N 3.865 124.110 120.500 -0.424 0.000 2.604 143 R HA 0.433 4.774 4.340 0.002 0.000 0.281 143 R C -1.586 174.377 176.300 -0.560 0.000 1.020 143 R CA -0.583 55.392 56.100 -0.209 0.000 0.899 143 R CB 2.034 32.297 30.300 -0.062 0.000 1.205 143 R HN 0.345 nan 8.270 nan 0.000 0.450 144 F N 0.489 120.460 119.950 0.035 0.000 2.564 144 F HA 0.247 4.775 4.527 0.001 0.000 0.368 144 F C 1.251 177.071 175.800 0.034 0.000 1.127 144 F CA -0.379 57.614 58.000 -0.011 0.000 1.170 144 F CB 1.790 40.787 39.000 -0.004 0.000 1.397 144 F HN 0.386 nan 8.300 nan 0.000 0.493 145 S N 0.359 116.130 115.700 0.119 0.000 2.474 145 S HA -0.150 4.322 4.470 0.002 0.000 0.235 145 S C 1.552 176.210 174.600 0.096 0.000 0.997 145 S CA 1.388 59.644 58.200 0.092 0.000 0.949 145 S CB -0.149 63.074 63.200 0.040 0.000 0.766 145 S HN 0.723 nan 8.310 nan 0.000 0.517 146 D N -0.409 120.057 120.400 0.111 0.000 2.363 146 D HA 0.333 4.975 4.640 0.002 0.000 0.214 146 D C 1.042 177.402 176.300 0.100 0.000 1.093 146 D CA 0.620 54.674 54.000 0.090 0.000 0.837 146 D CB 0.187 41.029 40.800 0.071 0.000 0.948 146 D HN 0.390 nan 8.370 nan 0.000 0.507 147 G N -0.890 107.994 108.800 0.140 0.000 1.969 147 G HA2 0.434 4.396 3.960 0.002 0.000 0.055 147 G HA3 0.434 4.396 3.960 0.002 0.000 0.055 147 G C 0.164 175.119 174.900 0.091 0.000 0.734 147 G CA 0.262 45.419 45.100 0.096 0.000 1.109 147 G HN 1.053 nan 8.290 nan 0.000 0.348 148 G N -0.390 108.350 108.800 -0.100 0.000 2.353 148 G HA2 0.527 4.488 3.960 0.002 0.000 0.424 148 G HA3 0.527 4.488 3.960 0.002 0.000 0.424 148 G C -3.355 171.232 174.900 -0.522 0.000 1.320 148 G CA 0.237 45.006 45.100 -0.550 0.000 0.995 148 G HN 0.950 nan 8.290 nan 0.000 0.580 149 P HA 0.329 nan 4.420 nan 0.000 0.274 149 P C 0.086 177.089 177.300 -0.495 0.000 1.246 149 P CA 0.134 62.602 63.100 -1.053 0.000 0.795 149 P CB 0.379 31.370 31.700 -1.182 0.000 1.006 150 D N -0.698 119.417 120.400 -0.474 0.000 2.352 150 D HA 0.093 4.734 4.640 0.002 0.000 0.238 150 D C 1.655 177.919 176.300 -0.060 0.000 1.286 150 D CA -0.386 53.490 54.000 -0.206 0.000 0.923 150 D CB -0.543 40.146 40.800 -0.185 0.000 1.146 150 D HN 0.399 nan 8.370 nan 0.000 0.471 151 G N -0.669 108.104 108.800 -0.045 0.000 2.625 151 G HA2 -0.215 3.746 3.960 0.002 0.000 0.214 151 G HA3 -0.215 3.746 3.960 0.002 0.000 0.214 151 G C 1.051 175.921 174.900 -0.050 0.000 1.132 151 G CA -0.000 45.081 45.100 -0.032 0.000 0.782 151 G HN 0.420 nan 8.290 nan 0.000 0.538 152 N N -0.049 118.616 118.700 -0.059 0.000 2.459 152 N HA 0.053 4.794 4.740 0.002 0.000 0.181 152 N C -0.270 174.959 175.510 -0.468 0.000 1.046 152 N CA 0.409 53.311 53.050 -0.247 0.000 0.904 152 N CB 0.019 38.315 38.487 -0.317 0.000 0.964 152 N HN 0.276 nan 8.380 nan 0.000 0.444 153 F N 0.244 120.121 119.950 -0.121 0.000 2.556 153 F HA 0.494 5.024 4.527 0.005 0.000 0.327 153 F C 0.824 176.651 175.800 0.046 0.000 1.059 153 F CA -1.063 56.893 58.000 -0.075 0.000 0.953 153 F CB 1.608 40.482 39.000 -0.210 0.000 1.227 153 F HN -0.197 nan 8.300 nan 0.000 0.478 154 R N 0.860 121.550 120.500 0.316 0.000 2.781 154 R HA 0.754 5.095 4.340 0.002 0.000 0.269 154 R C -2.248 174.377 176.300 0.542 0.000 1.025 154 R CA -0.988 55.297 56.100 0.309 0.000 0.914 154 R CB 2.426 32.781 30.300 0.092 0.000 1.236 154 R HN 0.888 nan 8.270 nan 0.000 0.465 155 W N -0.123 121.241 121.300 0.106 0.000 3.074 155 W HA 0.506 5.170 4.660 0.006 0.000 0.332 155 W C -1.680 174.913 176.519 0.123 0.000 1.253 155 W CA -0.965 56.453 57.345 0.122 0.000 1.180 155 W CB 0.754 30.307 29.460 0.155 0.000 1.445 155 W HN 0.323 nan 8.180 nan 0.000 0.573 156 D N 1.578 122.130 120.400 0.253 0.000 2.341 156 D HA 0.143 4.785 4.640 0.002 0.000 0.245 156 D C -0.768 175.607 176.300 0.125 0.000 1.106 156 D CA -0.141 53.947 54.000 0.147 0.000 0.905 156 D CB 0.900 41.803 40.800 0.172 0.000 1.202 156 D HN 0.378 nan 8.370 nan 0.000 0.426 157 F N 1.990 121.931 119.950 -0.016 0.000 2.543 157 F HA 0.261 4.789 4.527 0.003 0.000 0.375 157 F C -0.267 175.580 175.800 0.078 0.000 1.075 157 F CA 0.056 58.056 58.000 0.001 0.000 1.225 157 F CB 0.136 39.119 39.000 -0.028 0.000 1.099 157 F HN 0.154 nan 8.300 nan 0.000 0.561 158 I N 8.177 128.348 120.570 -0.665 0.000 2.533 158 I HA 0.321 4.493 4.170 0.002 0.000 0.290 158 I C -2.212 173.391 176.117 -0.856 0.000 1.056 158 I CA -2.231 58.787 61.300 -0.471 0.000 1.057 158 I CB 2.184 40.127 38.000 -0.095 0.000 1.240 158 I HN 0.458 nan 8.210 nan 0.000 0.423 159 P HA 0.224 nan 4.420 nan 0.000 0.275 159 P C -0.300 176.936 177.300 -0.108 0.000 1.228 159 P CA -0.244 62.721 63.100 -0.225 0.000 0.786 159 P CB 1.075 32.845 31.700 0.116 0.000 0.927 160 L N 0.000 121.191 121.223 -0.053 0.000 2.949 160 L HA 0.000 4.341 4.340 0.002 0.000 0.249 160 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 160 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502