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 1ad9_1_B DATA FIRST_RESID 1 DATA SEQUENCE EIQLVQSGAE VKKPGSSVKV ScKASGYTFT DYYINWMRQA PGQGLEWIGW DATA SEQUENCE IPGSGNTKYN EKFKGRATLT VDTSTNTAYM ELRSEDTAFY FcAREKTTYM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR VE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.050 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 I N 3.042 123.532 120.570 -0.133 0.000 2.505 2 I HA 0.059 4.230 4.170 0.002 0.000 0.287 2 I C 0.176 176.127 176.117 -0.278 0.000 1.104 2 I CA 0.680 61.796 61.300 -0.306 0.000 1.387 2 I CB 0.388 37.914 38.000 -0.790 0.000 1.404 2 I HN 0.435 nan 8.210 nan 0.000 0.528 3 Q N 6.675 126.408 119.800 -0.110 0.000 2.391 3 Q HA 0.642 4.983 4.340 0.002 0.000 0.279 3 Q C -1.908 174.113 176.000 0.035 0.000 1.028 3 Q CA -1.040 54.761 55.803 -0.003 0.000 0.836 3 Q CB 2.235 30.994 28.738 0.035 0.000 1.414 3 Q HN 0.502 nan 8.270 nan 0.000 0.397 4 L N 2.068 123.332 121.223 0.069 0.000 2.298 4 L HA 0.611 4.952 4.340 0.002 0.000 0.284 4 L C -0.924 175.980 176.870 0.057 0.000 1.013 4 L CA -1.167 53.707 54.840 0.056 0.000 0.824 4 L CB 1.890 43.982 42.059 0.055 0.000 1.221 4 L HN 0.486 nan 8.230 nan 0.000 0.418 5 V N 3.622 123.553 119.914 0.029 0.000 2.370 5 V HA 0.334 4.455 4.120 0.002 0.000 0.283 5 V C 0.039 176.162 176.094 0.049 0.000 1.023 5 V CA -0.602 61.724 62.300 0.043 0.000 0.857 5 V CB 1.564 33.402 31.823 0.025 0.000 0.985 5 V HN 0.745 nan 8.190 nan 0.000 0.443 6 Q N 1.955 121.806 119.800 0.086 0.000 2.193 6 Q HA 0.517 4.858 4.340 0.002 0.000 0.246 6 Q C 0.301 176.367 176.000 0.110 0.000 0.959 6 Q CA -0.578 55.296 55.803 0.119 0.000 0.904 6 Q CB 1.776 30.612 28.738 0.164 0.000 1.238 6 Q HN 0.878 nan 8.270 nan 0.000 0.469 7 S N -0.207 115.568 115.700 0.126 0.000 2.596 7 S HA 0.370 4.841 4.470 0.002 0.000 0.260 7 S C 0.538 175.191 174.600 0.088 0.000 1.336 7 S CA -0.565 57.694 58.200 0.098 0.000 0.993 7 S CB 0.501 63.763 63.200 0.104 0.000 0.923 7 S HN 0.709 nan 8.310 nan 0.000 0.567 8 G N -0.204 108.634 108.800 0.064 0.000 2.667 8 G HA2 0.493 4.455 3.960 0.002 0.000 0.250 8 G HA3 0.493 4.455 3.960 0.002 0.000 0.250 8 G C 0.282 175.208 174.900 0.042 0.000 1.212 8 G CA -0.463 44.669 45.100 0.053 0.000 0.874 8 G HN 1.208 nan 8.290 nan 0.000 0.561 9 A N -0.264 122.575 122.820 0.031 0.000 2.448 9 A HA 0.505 4.826 4.320 0.002 0.000 0.239 9 A C 0.381 177.962 177.584 -0.006 0.000 1.080 9 A CA 0.338 52.377 52.037 0.004 0.000 0.779 9 A CB 0.239 19.231 19.000 -0.014 0.000 1.026 9 A HN 0.664 nan 8.150 nan 0.000 0.499 10 E N -0.357 119.832 120.200 -0.018 0.000 2.366 10 E HA 0.486 4.837 4.350 0.002 0.000 0.278 10 E C -1.757 174.843 176.600 -0.000 0.000 0.923 10 E CA -0.744 55.650 56.400 -0.011 0.000 0.761 10 E CB 2.356 32.045 29.700 -0.018 0.000 1.231 10 E HN 0.377 nan 8.360 nan 0.000 0.443 11 V N 3.022 122.950 119.914 0.023 0.000 2.384 11 V HA 0.434 4.555 4.120 0.002 0.000 0.287 11 V C -0.231 175.900 176.094 0.061 0.000 1.020 11 V CA -0.728 61.612 62.300 0.067 0.000 0.850 11 V CB 1.301 33.190 31.823 0.109 0.000 0.987 11 V HN 0.456 nan 8.190 nan 0.000 0.436 12 K N 3.286 123.722 120.400 0.060 0.000 2.375 12 K HA 0.577 4.899 4.320 0.002 0.000 0.249 12 K C -0.738 175.884 176.600 0.036 0.000 0.942 12 K CA -0.985 55.322 56.287 0.033 0.000 0.806 12 K CB 2.573 35.074 32.500 0.002 0.000 1.227 12 K HN 0.414 nan 8.250 nan 0.000 0.430 13 K N 1.718 122.128 120.400 0.017 0.000 2.154 13 K HA 0.342 4.664 4.320 0.002 0.000 0.264 13 K C -2.379 174.219 176.600 -0.003 0.000 1.008 13 K CA -2.007 54.282 56.287 0.004 0.000 0.937 13 K CB 0.245 32.743 32.500 -0.004 0.000 1.002 13 K HN 0.244 nan 8.250 nan 0.000 0.469 14 P HA 0.032 nan 4.420 nan 0.000 0.268 14 P C 0.626 177.919 177.300 -0.012 0.000 1.204 14 P CA 0.689 63.784 63.100 -0.008 0.000 0.768 14 P CB 0.534 32.226 31.700 -0.013 0.000 0.842 15 G N 1.554 110.347 108.800 -0.012 0.000 2.234 15 G HA2 -0.239 3.723 3.960 0.002 0.000 0.235 15 G HA3 -0.239 3.723 3.960 0.002 0.000 0.235 15 G C 0.511 175.399 174.900 -0.022 0.000 0.997 15 G CA 0.317 45.408 45.100 -0.016 0.000 0.623 15 G HN 0.763 nan 8.290 nan 0.000 0.514 16 S N -0.315 115.372 115.700 -0.022 0.000 2.686 16 S HA 0.805 5.276 4.470 0.002 0.000 0.270 16 S C 0.181 174.757 174.600 -0.040 0.000 1.194 16 S CA 0.544 58.727 58.200 -0.028 0.000 0.990 16 S CB 1.916 65.102 63.200 -0.023 0.000 1.029 16 S HN 0.880 nan 8.310 nan 0.000 0.560 17 S N -0.511 115.158 115.700 -0.051 0.000 2.536 17 S HA 0.726 5.198 4.470 0.002 0.000 0.298 17 S C -1.138 173.411 174.600 -0.085 0.000 1.083 17 S CA -0.690 57.467 58.200 -0.072 0.000 0.995 17 S CB 1.628 64.783 63.200 -0.075 0.000 1.058 17 S HN 0.803 nan 8.310 nan 0.000 0.488 18 V N 2.321 122.163 119.914 -0.120 0.000 2.823 18 V HA 0.715 4.836 4.120 0.002 0.000 0.312 18 V C -1.265 174.727 176.094 -0.171 0.000 1.072 18 V CA -0.704 61.514 62.300 -0.137 0.000 0.937 18 V CB 1.925 33.650 31.823 -0.163 0.000 1.013 18 V HN 0.849 nan 8.190 nan 0.000 0.430 19 K N 5.019 125.338 120.400 -0.136 0.000 2.616 19 K HA 0.610 4.931 4.320 0.002 0.000 0.241 19 K C -1.513 175.052 176.600 -0.058 0.000 0.961 19 K CA -0.477 55.733 56.287 -0.127 0.000 0.942 19 K CB 1.668 34.104 32.500 -0.106 0.000 1.153 19 K HN 0.574 nan 8.250 nan 0.000 0.452 20 V N 2.778 122.623 119.914 -0.114 0.000 2.607 20 V HA 0.298 4.420 4.120 0.002 0.000 0.289 20 V C 0.236 176.442 176.094 0.186 0.000 1.053 20 V CA -0.519 61.790 62.300 0.015 0.000 0.996 20 V CB 1.366 33.180 31.823 -0.015 0.000 0.995 20 V HN 0.884 nan 8.190 nan 0.000 0.476 21 S N 2.560 118.420 115.700 0.267 0.000 2.578 21 S HA 0.613 5.085 4.470 0.002 0.000 0.301 21 S C -0.651 174.091 174.600 0.236 0.000 1.091 21 S CA -0.742 57.591 58.200 0.221 0.000 1.032 21 S CB 1.685 64.969 63.200 0.140 0.000 1.064 21 S HN 0.913 nan 8.310 nan 0.000 0.508 22 c N 3.689 122.358 118.600 0.114 0.000 2.547 22 c HA 0.557 5.128 4.570 0.002 0.000 0.327 22 c C -0.523 173.518 174.090 -0.082 0.000 1.076 22 c CA -0.661 55.688 56.329 0.033 0.000 1.390 22 c CB -0.060 42.413 42.510 -0.062 0.000 1.918 22 c HN 0.935 nan 8.230 nan 0.000 0.438 23 K N 3.681 124.025 120.400 -0.094 0.000 2.258 23 K HA 0.642 4.963 4.320 0.002 0.000 0.284 23 K C -0.036 176.470 176.600 -0.156 0.000 1.051 23 K CA 0.188 56.374 56.287 -0.169 0.000 0.923 23 K CB 1.444 33.873 32.500 -0.119 0.000 1.046 23 K HN 0.861 nan 8.250 nan 0.000 0.474 24 A N 2.682 125.328 122.820 -0.290 0.000 2.324 24 A HA 0.665 4.987 4.320 0.002 0.000 0.330 24 A C -0.619 176.798 177.584 -0.279 0.000 1.165 24 A CA -0.442 51.475 52.037 -0.200 0.000 0.813 24 A CB 0.800 19.708 19.000 -0.154 0.000 1.197 24 A HN 0.798 nan 8.150 nan 0.000 0.484 25 S N -0.138 115.477 115.700 -0.142 0.000 2.588 25 S HA 0.698 5.169 4.470 0.002 0.000 0.269 25 S C 0.407 174.981 174.600 -0.043 0.000 1.157 25 S CA 0.176 58.283 58.200 -0.155 0.000 0.824 25 S CB 0.915 64.048 63.200 -0.111 0.000 1.126 25 S HN 2.625 nan 8.310 nan 0.000 0.464 26 G N -0.072 108.691 108.800 -0.062 0.000 2.179 26 G HA2 -0.117 3.845 3.960 0.002 0.000 0.260 26 G HA3 -0.117 3.845 3.960 0.002 0.000 0.260 26 G C -0.242 174.694 174.900 0.060 0.000 0.977 26 G CA 1.205 46.298 45.100 -0.010 0.000 0.641 26 G HN 2.215 nan 8.290 nan 0.000 0.533 27 Y N -2.424 117.799 120.300 -0.128 0.000 2.689 27 Y HA 0.675 5.226 4.550 0.002 0.000 0.333 27 Y C -0.133 175.759 175.900 -0.014 0.000 1.208 27 Y CA -0.859 57.175 58.100 -0.109 0.000 1.055 27 Y CB 0.304 38.594 38.460 -0.283 0.000 1.304 27 Y HN 0.170 nan 8.280 nan 0.000 0.455 28 T N 4.002 118.591 114.554 0.059 0.000 2.775 28 T HA 0.067 4.418 4.350 0.002 0.000 0.287 28 T C 0.620 175.309 174.700 -0.019 0.000 0.909 28 T CA -0.054 62.060 62.100 0.023 0.000 1.081 28 T CB -0.251 68.710 68.868 0.156 0.000 0.891 28 T HN 0.614 nan 8.240 nan 0.000 0.544 29 F N 4.156 123.822 119.950 -0.474 0.000 2.087 29 F HA -0.234 4.294 4.527 0.002 0.000 0.299 29 F C 2.572 178.364 175.800 -0.014 0.000 1.100 29 F CA 2.308 60.073 58.000 -0.391 0.000 1.226 29 F CB -0.942 37.872 39.000 -0.309 0.000 0.983 29 F HN 0.615 nan 8.300 nan 0.000 0.479 30 T N -2.999 111.524 114.554 -0.052 0.000 3.051 30 T HA -0.106 4.246 4.350 0.002 0.000 0.269 30 T C 1.409 176.060 174.700 -0.081 0.000 1.127 30 T CA 1.225 63.234 62.100 -0.153 0.000 1.107 30 T CB -0.463 68.362 68.868 -0.072 0.000 0.898 30 T HN 0.190 nan 8.240 nan 0.000 0.517 31 D N 0.154 120.617 120.400 0.105 0.000 2.289 31 D HA 0.122 4.763 4.640 0.002 0.000 0.207 31 D C -0.368 175.899 176.300 -0.056 0.000 0.966 31 D CA 0.654 54.680 54.000 0.043 0.000 0.868 31 D CB 0.015 40.871 40.800 0.093 0.000 0.943 31 D HN 0.495 nan 8.370 nan 0.000 0.514 32 Y N -0.822 119.496 120.300 0.031 0.000 2.468 32 Y HA 0.378 4.929 4.550 0.002 0.000 0.342 32 Y C -0.093 175.770 175.900 -0.062 0.000 1.021 32 Y CA -1.420 56.708 58.100 0.046 0.000 1.079 32 Y CB 0.498 39.002 38.460 0.074 0.000 1.226 32 Y HN -0.224 nan 8.280 nan 0.000 0.460 33 Y N 2.044 122.335 120.300 -0.015 0.000 2.314 33 Y HA 0.323 4.875 4.550 0.003 0.000 0.334 33 Y C 0.042 175.929 175.900 -0.022 0.000 1.266 33 Y CA -0.366 57.677 58.100 -0.096 0.000 1.391 33 Y CB 0.621 38.913 38.460 -0.281 0.000 1.306 33 Y HN 0.283 nan 8.280 nan 0.000 0.558 34 I N 3.347 124.017 120.570 0.166 0.000 2.382 34 I HA 0.220 4.391 4.170 0.002 0.000 0.286 34 I C -0.440 175.778 176.117 0.168 0.000 1.002 34 I CA -0.788 60.568 61.300 0.094 0.000 1.135 34 I CB 0.755 38.797 38.000 0.071 0.000 1.288 34 I HN 0.660 nan 8.210 nan 0.000 0.448 35 N N 4.932 123.660 118.700 0.046 0.000 2.472 35 N HA 0.442 5.183 4.740 0.002 0.000 0.289 35 N C -1.412 174.033 175.510 -0.108 0.000 1.156 35 N CA -0.415 52.734 53.050 0.166 0.000 0.940 35 N CB 2.041 40.696 38.487 0.280 0.000 1.200 35 N HN 0.402 nan 8.380 nan 0.000 0.511 36 W N 1.236 122.511 121.300 -0.042 0.000 2.619 36 W HA 0.423 5.084 4.660 0.002 0.000 0.327 36 W C -0.442 176.044 176.519 -0.055 0.000 1.027 36 W CA -0.524 56.799 57.345 -0.037 0.000 1.233 36 W CB 1.162 30.585 29.460 -0.063 0.000 1.370 36 W HN 0.246 nan 8.180 nan 0.000 0.453 37 M N 2.888 122.688 119.600 0.333 0.000 2.821 37 M HA 0.653 5.135 4.480 0.002 0.000 0.304 37 M C -0.308 176.194 176.300 0.338 0.000 1.233 37 M CA -0.917 54.595 55.300 0.353 0.000 0.851 37 M CB 2.077 34.973 32.600 0.493 0.000 1.723 37 M HN 0.408 nan 8.290 nan 0.000 0.493 38 R N 0.094 120.735 120.500 0.236 0.000 2.643 38 R HA 0.709 5.050 4.340 0.002 0.000 0.269 38 R C -1.795 174.588 176.300 0.137 0.000 1.037 38 R CA -0.919 55.167 56.100 -0.022 0.000 0.894 38 R CB 1.627 31.640 30.300 -0.478 0.000 1.238 38 R HN 0.673 nan 8.270 nan 0.000 0.459 39 Q N 2.359 122.236 119.800 0.128 0.000 2.274 39 Q HA 0.546 4.887 4.340 0.002 0.000 0.268 39 Q C -1.292 174.819 176.000 0.186 0.000 1.015 39 Q CA -0.673 55.260 55.803 0.218 0.000 0.775 39 Q CB 2.384 31.338 28.738 0.359 0.000 1.256 39 Q HN 0.866 nan 8.270 nan 0.000 0.442 40 A N 5.024 127.933 122.820 0.149 0.000 2.386 40 A HA 0.326 4.647 4.320 0.002 0.000 0.248 40 A C -1.817 175.881 177.584 0.190 0.000 1.082 40 A CA -0.960 51.160 52.037 0.138 0.000 0.789 40 A CB -0.139 18.929 19.000 0.114 0.000 1.025 40 A HN 0.760 nan 8.150 nan 0.000 0.490 41 P HA -0.197 nan 4.420 nan 0.000 0.219 41 P C 0.865 178.275 177.300 0.184 0.000 1.159 41 P CA 2.309 65.542 63.100 0.221 0.000 0.944 41 P CB 0.057 31.854 31.700 0.162 0.000 0.792 42 G N -1.365 107.517 108.800 0.137 0.000 3.818 42 G HA2 0.447 4.408 3.960 0.002 0.000 0.338 42 G HA3 0.447 4.408 3.960 0.002 0.000 0.338 42 G C -0.514 174.444 174.900 0.096 0.000 1.318 42 G CA 0.128 45.292 45.100 0.107 0.000 1.242 42 G HN 0.085 nan 8.290 nan 0.000 0.493 43 Q N 0.095 119.958 119.800 0.104 0.000 2.814 43 Q HA 0.676 5.017 4.340 0.002 0.000 0.322 43 Q C 0.153 176.209 176.000 0.095 0.000 0.861 43 Q CA -0.157 55.704 55.803 0.096 0.000 0.773 43 Q CB 0.866 29.669 28.738 0.108 0.000 1.423 43 Q HN 0.523 nan 8.270 nan 0.000 0.495 44 G N 0.109 108.966 108.800 0.095 0.000 2.557 44 G HA2 0.554 4.515 3.960 0.002 0.000 0.302 44 G HA3 0.554 4.515 3.960 0.002 0.000 0.302 44 G C -1.015 173.963 174.900 0.131 0.000 1.311 44 G CA -0.486 44.669 45.100 0.092 0.000 1.030 44 G HN 0.377 nan 8.290 nan 0.000 0.509 45 L N -0.065 121.240 121.223 0.136 0.000 2.439 45 L HA 0.516 4.857 4.340 0.002 0.000 0.261 45 L C 0.290 177.301 176.870 0.236 0.000 1.153 45 L CA 0.102 55.065 54.840 0.204 0.000 0.808 45 L CB 1.221 43.405 42.059 0.208 0.000 1.126 45 L HN 0.706 nan 8.230 nan 0.000 0.460 46 E N 0.802 121.180 120.200 0.296 0.000 2.321 46 E HA 0.166 4.517 4.350 0.002 0.000 0.278 46 E C -1.864 174.993 176.600 0.428 0.000 0.902 46 E CA -0.703 55.903 56.400 0.343 0.000 0.758 46 E CB 1.604 31.500 29.700 0.328 0.000 1.213 46 E HN 0.465 nan 8.360 nan 0.000 0.426 47 W N 6.624 128.083 121.300 0.264 0.000 2.322 47 W HA 0.346 5.007 4.660 0.002 0.000 0.307 47 W C -0.138 176.560 176.519 0.298 0.000 1.220 47 W CA -0.239 57.257 57.345 0.251 0.000 1.210 47 W CB 0.573 30.161 29.460 0.213 0.000 1.223 47 W HN 0.653 nan 8.180 nan 0.000 0.511 48 I N 4.311 124.662 120.570 -0.364 0.000 2.499 48 I HA 0.353 4.524 4.170 0.002 0.000 0.243 48 I C 1.385 176.938 176.117 -0.939 0.000 1.085 48 I CA 0.908 61.883 61.300 -0.541 0.000 1.422 48 I CB -0.402 37.275 38.000 -0.538 0.000 1.165 48 I HN 0.557 nan 8.210 nan 0.000 0.440 49 G N -0.465 107.487 108.800 -1.414 0.000 2.322 49 G HA2 0.245 4.206 3.960 0.002 0.000 0.295 49 G HA3 0.245 4.206 3.960 0.002 0.000 0.295 49 G C -2.182 172.435 174.900 -0.470 0.000 1.369 49 G CA -0.658 43.575 45.100 -1.445 0.000 0.821 49 G HN 0.256 nan 8.290 nan 0.000 0.536 50 W N -0.592 120.646 121.300 -0.103 0.000 3.017 50 W HA 0.880 5.541 4.660 0.002 0.000 0.341 50 W C -0.992 175.571 176.519 0.074 0.000 1.180 50 W CA -1.077 56.357 57.345 0.148 0.000 1.097 50 W CB 1.386 31.058 29.460 0.353 0.000 1.468 50 W HN 0.836 nan 8.180 nan 0.000 0.584 51 I N -0.256 120.787 120.570 0.788 0.000 4.117 51 I HA 0.425 4.596 4.170 0.002 0.000 0.258 51 I C -2.423 173.907 176.117 0.354 0.000 1.024 51 I CA -1.492 60.130 61.300 0.536 0.000 1.482 51 I CB 1.579 39.722 38.000 0.238 0.000 1.147 51 I HN 0.147 nan 8.210 nan 0.000 0.382 52 P HA 0.266 nan 4.420 nan 0.000 0.440 52 P C 0.465 177.617 177.300 -0.247 0.000 1.045 52 P CA 0.461 63.316 63.100 -0.409 0.000 1.822 52 P CB 0.847 31.969 31.700 -0.963 0.000 1.238 53 G N 0.376 109.020 108.800 -0.259 0.000 2.882 53 G HA2 0.030 3.991 3.960 0.002 0.000 0.206 53 G HA3 0.030 3.991 3.960 0.002 0.000 0.206 53 G C 0.891 175.741 174.900 -0.083 0.000 1.155 53 G CA 1.204 46.216 45.100 -0.147 0.000 0.800 53 G HN 0.388 nan 8.290 nan 0.000 0.524 54 S N -3.696 111.965 115.700 -0.066 0.000 2.364 54 S HA 0.338 4.809 4.470 0.002 0.000 0.274 54 S C 1.534 176.147 174.600 0.021 0.000 1.016 54 S CA 0.957 59.151 58.200 -0.011 0.000 1.332 54 S CB -0.056 63.146 63.200 0.002 0.000 1.056 54 S HN 1.558 nan 8.310 nan 0.000 0.525 55 G N 1.892 110.706 108.800 0.023 0.000 2.157 55 G HA2 -0.248 3.713 3.960 0.002 0.000 0.239 55 G HA3 -0.248 3.713 3.960 0.002 0.000 0.239 55 G C -0.187 174.763 174.900 0.083 0.000 0.982 55 G CA 0.086 45.222 45.100 0.060 0.000 0.650 55 G HN 0.824 nan 8.290 nan 0.000 0.527 56 N N 1.283 120.050 118.700 0.111 0.000 2.513 56 N HA 0.523 5.265 4.740 0.002 0.000 0.268 56 N C 0.677 176.289 175.510 0.171 0.000 1.180 56 N CA 1.105 54.248 53.050 0.155 0.000 0.948 56 N CB 0.616 39.241 38.487 0.230 0.000 1.083 56 N HN 0.538 nan 8.380 nan 0.000 0.455 57 T N 0.202 114.729 114.554 -0.044 0.000 2.926 57 T HA 0.567 4.918 4.350 0.002 0.000 0.289 57 T C -0.866 173.371 174.700 -0.773 0.000 1.054 57 T CA -0.942 60.925 62.100 -0.390 0.000 1.015 57 T CB 1.762 70.392 68.868 -0.397 0.000 1.167 57 T HN 0.209 nan 8.240 nan 0.000 0.526 58 K N 0.991 120.659 120.400 -1.220 0.000 2.553 58 K HA 0.440 4.761 4.320 0.002 0.000 0.250 58 K C -2.064 174.027 176.600 -0.848 0.000 0.953 58 K CA -0.506 55.191 56.287 -0.982 0.000 0.800 58 K CB 1.766 33.437 32.500 -1.382 0.000 1.243 58 K HN 0.802 nan 8.250 nan 0.000 0.435 59 Y N 0.557 120.727 120.300 -0.218 0.000 2.587 59 Y HA 0.384 4.935 4.550 0.002 0.000 0.337 59 Y C 0.876 176.782 175.900 0.011 0.000 1.065 59 Y CA -0.843 57.151 58.100 -0.176 0.000 1.126 59 Y CB 1.226 39.630 38.460 -0.094 0.000 1.279 59 Y HN 0.469 nan 8.280 nan 0.000 0.489 60 N N 1.393 120.233 118.700 0.234 0.000 2.499 60 N HA 0.020 4.762 4.740 0.002 0.000 0.281 60 N C 0.750 176.392 175.510 0.221 0.000 1.098 60 N CA 0.113 53.370 53.050 0.345 0.000 0.979 60 N CB 1.094 39.860 38.487 0.466 0.000 1.121 60 N HN 0.698 nan 8.380 nan 0.000 0.466 61 E N 2.782 123.069 120.200 0.146 0.000 2.130 61 E HA -0.204 4.148 4.350 0.002 0.000 0.196 61 E C 0.806 177.386 176.600 -0.034 0.000 0.998 61 E CA 1.570 58.003 56.400 0.055 0.000 0.806 61 E CB 0.128 29.853 29.700 0.042 0.000 0.738 61 E HN 0.542 nan 8.360 nan 0.000 0.459 62 K N -0.557 119.760 120.400 -0.138 0.000 2.362 62 K HA -0.060 4.261 4.320 0.002 0.000 0.200 62 K C 1.295 177.602 176.600 -0.487 0.000 1.046 62 K CA 0.591 56.663 56.287 -0.359 0.000 0.952 62 K CB -0.116 32.058 32.500 -0.543 0.000 0.753 62 K HN 0.099 nan 8.250 nan 0.000 0.466 63 F N 0.014 119.973 119.950 0.015 0.000 2.682 63 F HA 0.260 4.788 4.527 0.003 0.000 0.308 63 F C 0.409 176.134 175.800 -0.125 0.000 1.093 63 F CA -0.863 57.121 58.000 -0.026 0.000 1.244 63 F CB 0.120 39.124 39.000 0.006 0.000 1.052 63 F HN -0.307 nan 8.300 nan 0.000 0.573 64 K N 0.609 121.011 120.400 0.003 0.000 2.412 64 K HA 0.425 4.746 4.320 0.002 0.000 0.281 64 K C 1.226 177.729 176.600 -0.161 0.000 1.027 64 K CA 1.138 57.334 56.287 -0.152 0.000 0.989 64 K CB 0.281 32.740 32.500 -0.068 0.000 0.935 64 K HN 0.320 nan 8.250 nan 0.000 0.475 65 G N 4.244 112.891 108.800 -0.256 0.000 2.640 65 G HA2 -0.329 3.632 3.960 0.002 0.000 0.226 65 G HA3 -0.329 3.632 3.960 0.002 0.000 0.226 65 G C 1.230 176.041 174.900 -0.148 0.000 1.222 65 G CA 0.313 45.309 45.100 -0.173 0.000 0.729 65 G HN 0.558 nan 8.290 nan 0.000 0.516 66 R N 1.281 121.721 120.500 -0.099 0.000 2.055 66 R HA 0.377 4.718 4.340 0.002 0.000 0.228 66 R C 1.793 178.043 176.300 -0.084 0.000 1.143 66 R CA 1.399 57.470 56.100 -0.048 0.000 0.945 66 R CB -0.916 29.413 30.300 0.048 0.000 0.841 66 R HN 0.904 nan 8.270 nan 0.000 0.429 67 A N 1.270 124.036 122.820 -0.090 0.000 2.327 67 A HA 0.444 4.765 4.320 0.002 0.000 0.283 67 A C -0.549 176.889 177.584 -0.243 0.000 1.127 67 A CA 0.031 51.985 52.037 -0.139 0.000 0.810 67 A CB 0.813 19.765 19.000 -0.081 0.000 1.066 67 A HN 0.182 nan 8.150 nan 0.000 0.492 68 T N 3.098 117.574 114.554 -0.130 0.000 2.949 68 T HA 0.482 4.833 4.350 0.002 0.000 0.300 68 T C -0.631 174.092 174.700 0.039 0.000 0.988 68 T CA -0.204 61.874 62.100 -0.037 0.000 0.993 68 T CB 0.525 69.343 68.868 -0.084 0.000 0.984 68 T HN 0.485 nan 8.240 nan 0.000 0.442 69 L N 3.843 125.189 121.223 0.205 0.000 2.309 69 L HA 0.797 5.139 4.340 0.002 0.000 0.282 69 L C 0.624 177.576 176.870 0.136 0.000 1.036 69 L CA -0.751 54.137 54.840 0.080 0.000 0.806 69 L CB 1.543 43.624 42.059 0.036 0.000 1.220 69 L HN 0.754 nan 8.230 nan 0.000 0.429 70 T N -0.363 114.300 114.554 0.181 0.000 2.812 70 T HA 0.814 5.165 4.350 0.002 0.000 0.294 70 T C -0.529 174.366 174.700 0.325 0.000 1.159 70 T CA -0.777 61.455 62.100 0.220 0.000 1.008 70 T CB 2.095 71.071 68.868 0.181 0.000 1.289 70 T HN 0.459 nan 8.240 nan 0.000 0.514 71 V N -2.169 117.929 119.914 0.306 0.000 3.159 71 V HA 0.892 5.013 4.120 0.002 0.000 0.308 71 V C -1.867 174.423 176.094 0.326 0.000 1.190 71 V CA -0.910 61.590 62.300 0.334 0.000 1.037 71 V CB 2.143 34.134 31.823 0.280 0.000 1.060 71 V HN 1.044 nan 8.190 nan 0.000 0.437 72 D N 1.109 121.696 120.400 0.312 0.000 2.346 72 D HA 0.329 4.970 4.640 0.002 0.000 0.255 72 D C 1.106 177.515 176.300 0.181 0.000 1.276 72 D CA 0.441 54.586 54.000 0.240 0.000 0.941 72 D CB 1.659 42.636 40.800 0.295 0.000 1.199 72 D HN 0.924 nan 8.370 nan 0.000 0.537 73 T N -0.815 113.863 114.554 0.205 0.000 2.929 73 T HA -0.176 4.175 4.350 0.002 0.000 0.271 73 T C 1.735 176.485 174.700 0.084 0.000 1.085 73 T CA 1.380 63.603 62.100 0.206 0.000 1.125 73 T CB -0.159 68.814 68.868 0.176 0.000 0.874 73 T HN 0.246 nan 8.240 nan 0.000 0.494 74 S N 1.589 117.323 115.700 0.057 0.000 2.489 74 S HA -0.031 4.440 4.470 0.002 0.000 0.228 74 S C 1.904 176.494 174.600 -0.016 0.000 0.995 74 S CA 0.846 59.059 58.200 0.021 0.000 0.934 74 S CB -0.721 62.496 63.200 0.029 0.000 0.771 74 S HN 0.783 nan 8.310 nan 0.000 0.522 75 T N -2.451 112.080 114.554 -0.039 0.000 3.043 75 T HA 0.292 4.644 4.350 0.002 0.000 0.272 75 T C 0.154 174.711 174.700 -0.239 0.000 0.990 75 T CA -0.209 61.836 62.100 -0.093 0.000 0.897 75 T CB -0.381 68.466 68.868 -0.035 0.000 1.111 75 T HN 0.205 nan 8.240 nan 0.000 0.529 76 N N 1.540 120.031 118.700 -0.348 0.000 2.740 76 N HA -0.113 4.628 4.740 0.002 0.000 0.248 76 N C -0.942 173.925 175.510 -1.072 0.000 1.062 76 N CA 1.297 53.780 53.050 -0.946 0.000 0.704 76 N CB -1.814 36.196 38.487 -0.796 0.000 0.968 76 N HN 0.630 nan 8.380 nan 0.000 0.547 77 T N -0.401 113.808 114.554 -0.575 0.000 2.824 77 T HA 0.748 5.099 4.350 0.002 0.000 0.282 77 T C 0.248 174.765 174.700 -0.305 0.000 0.993 77 T CA -0.375 61.448 62.100 -0.462 0.000 0.967 77 T CB 2.146 70.744 68.868 -0.450 0.000 0.960 77 T HN 0.342 nan 8.240 nan 0.000 0.441 78 A N 2.998 125.720 122.820 -0.164 0.000 2.312 78 A HA 0.819 5.140 4.320 0.002 0.000 0.326 78 A C -1.396 176.175 177.584 -0.022 0.000 1.172 78 A CA -0.609 51.502 52.037 0.123 0.000 0.821 78 A CB 0.491 19.720 19.000 0.381 0.000 1.166 78 A HN 0.794 nan 8.150 nan 0.000 0.493 79 Y N 0.847 121.346 120.300 0.331 0.000 2.524 79 Y HA 0.707 5.259 4.550 0.002 0.000 0.344 79 Y C 0.117 175.906 175.900 -0.185 0.000 1.012 79 Y CA -1.026 57.149 58.100 0.125 0.000 1.068 79 Y CB 2.184 40.666 38.460 0.035 0.000 1.249 79 Y HN 0.555 nan 8.280 nan 0.000 0.468 80 M N 3.035 122.400 119.600 -0.392 0.000 2.149 80 M HA 0.307 4.788 4.480 0.002 0.000 0.273 80 M C -1.724 174.285 176.300 -0.485 0.000 0.972 80 M CA -0.285 54.515 55.300 -0.835 0.000 0.984 80 M CB 1.636 33.019 32.600 -2.028 0.000 1.699 80 M HN 0.965 nan 8.290 nan 0.000 0.462 81 E N 4.843 124.853 120.200 -0.316 0.000 2.207 81 E HA 0.872 5.223 4.350 0.002 0.000 0.270 81 E C -1.827 174.638 176.600 -0.226 0.000 0.927 81 E CA -0.602 55.655 56.400 -0.238 0.000 0.799 81 E CB 1.986 31.590 29.700 -0.161 0.000 1.172 81 E HN 0.796 nan 8.360 nan 0.000 0.404 82 L N 2.564 123.782 121.223 -0.010 0.000 2.700 82 L HA 0.470 4.811 4.340 0.002 0.000 0.255 82 L C -0.681 176.199 176.870 0.016 0.000 0.933 82 L CA -0.672 54.172 54.840 0.007 0.000 0.920 82 L CB 2.070 44.125 42.059 -0.006 0.000 1.472 82 L HN 0.573 nan 8.230 nan 0.000 0.426 83 R N -0.234 120.286 120.500 0.034 0.000 2.939 83 R HA 0.471 4.813 4.340 0.002 0.000 0.254 83 R C 0.910 177.236 176.300 0.043 0.000 1.123 83 R CA -0.205 55.913 56.100 0.030 0.000 1.020 83 R CB 1.767 32.086 30.300 0.031 0.000 1.206 83 R HN 0.744 nan 8.270 nan 0.000 0.491 84 S N 0.352 116.072 115.700 0.033 0.000 2.399 84 S HA -0.149 4.322 4.470 0.002 0.000 0.231 84 S C 1.253 175.890 174.600 0.061 0.000 1.022 84 S CA 1.200 59.424 58.200 0.041 0.000 0.983 84 S CB -0.183 63.029 63.200 0.019 0.000 0.803 84 S HN 0.651 nan 8.310 nan 0.000 0.480 85 E N 1.836 122.073 120.200 0.062 0.000 2.338 85 E HA -0.123 4.229 4.350 0.002 0.000 0.197 85 E C 0.730 177.400 176.600 0.117 0.000 1.007 85 E CA 0.875 57.322 56.400 0.078 0.000 0.849 85 E CB -0.606 29.134 29.700 0.066 0.000 0.774 85 E HN 0.595 nan 8.360 nan 0.000 0.506 86 D N 1.409 121.889 120.400 0.133 0.000 2.363 86 D HA -0.020 4.622 4.640 0.002 0.000 0.220 86 D C 0.022 176.457 176.300 0.225 0.000 0.994 86 D CA 0.440 54.563 54.000 0.205 0.000 0.890 86 D CB -0.102 40.806 40.800 0.180 0.000 0.906 86 D HN 0.027 nan 8.370 nan 0.000 0.530 87 T N 1.633 116.274 114.554 0.146 0.000 2.765 87 T HA 0.401 4.753 4.350 0.002 0.000 0.284 87 T C 0.280 175.033 174.700 0.088 0.000 0.946 87 T CA 0.086 62.257 62.100 0.119 0.000 1.185 87 T CB 0.538 69.461 68.868 0.091 0.000 0.887 87 T HN 0.164 nan 8.240 nan 0.000 0.532 88 A N 3.559 126.418 122.820 0.064 0.000 2.456 88 A HA 0.644 4.966 4.320 0.002 0.000 0.294 88 A C -1.744 175.733 177.584 -0.179 0.000 1.057 88 A CA -0.970 51.027 52.037 -0.067 0.000 0.623 88 A CB 0.528 19.451 19.000 -0.128 0.000 1.338 88 A HN 0.523 nan 8.150 nan 0.000 0.464 89 F N 0.342 120.189 119.950 -0.171 0.000 2.394 89 F HA 0.613 5.141 4.527 0.002 0.000 0.340 89 F C -0.482 175.011 175.800 -0.513 0.000 1.105 89 F CA 0.651 58.499 58.000 -0.253 0.000 1.124 89 F CB 1.133 39.956 39.000 -0.295 0.000 1.145 89 F HN 0.406 nan 8.300 nan 0.000 0.505 90 Y N 3.351 123.578 120.300 -0.122 0.000 2.328 90 Y HA 0.483 5.035 4.550 0.003 0.000 0.336 90 Y C -0.775 175.088 175.900 -0.063 0.000 0.960 90 Y CA -1.001 57.101 58.100 0.003 0.000 1.134 90 Y CB 0.879 39.419 38.460 0.134 0.000 1.166 90 Y HN 0.319 nan 8.280 nan 0.000 0.464 91 F N 2.235 122.453 119.950 0.448 0.000 2.507 91 F HA 0.680 5.208 4.527 0.002 0.000 0.327 91 F C -0.016 175.757 175.800 -0.045 0.000 1.068 91 F CA -1.283 56.887 58.000 0.283 0.000 0.965 91 F CB 1.357 40.624 39.000 0.445 0.000 1.192 91 F HN 0.496 nan 8.300 nan 0.000 0.476 92 c N 0.911 119.369 118.600 -0.237 0.000 2.498 92 c HA 1.003 5.574 4.570 0.002 0.000 0.316 92 c C -0.544 173.239 174.090 -0.512 0.000 1.209 92 c CA -0.826 54.965 56.329 -0.898 0.000 1.518 92 c CB 0.369 41.977 42.510 -1.503 0.000 2.147 92 c HN 1.128 nan 8.230 nan 0.000 0.483 93 A N 3.283 125.746 122.820 -0.595 0.000 2.515 93 A HA 0.928 5.249 4.320 0.002 0.000 0.298 93 A C -0.460 176.925 177.584 -0.332 0.000 1.059 93 A CA -0.841 50.838 52.037 -0.595 0.000 0.698 93 A CB 1.168 19.343 19.000 -1.375 0.000 1.289 93 A HN 1.203 nan 8.150 nan 0.000 0.404 94 R N 1.180 121.562 120.500 -0.197 0.000 2.410 94 R HA 0.633 4.975 4.340 0.002 0.000 0.288 94 R C -0.458 175.827 176.300 -0.024 0.000 1.051 94 R CA -0.291 55.766 56.100 -0.073 0.000 1.021 94 R CB 1.184 31.382 30.300 -0.170 0.000 1.032 94 R HN 0.698 nan 8.270 nan 0.000 0.481 95 E N 2.529 122.774 120.200 0.075 0.000 2.222 95 E HA 0.200 4.552 4.350 0.002 0.000 0.267 95 E C -1.353 175.319 176.600 0.120 0.000 0.884 95 E CA -0.986 55.446 56.400 0.053 0.000 0.764 95 E CB 1.696 31.373 29.700 -0.038 0.000 1.169 95 E HN 0.581 nan 8.360 nan 0.000 0.413 96 K N 2.279 122.720 120.400 0.068 0.000 2.183 96 K HA 0.230 4.551 4.320 0.002 0.000 0.274 96 K C 0.315 176.849 176.600 -0.111 0.000 1.009 96 K CA 0.015 56.293 56.287 -0.015 0.000 0.888 96 K CB 0.998 33.513 32.500 0.025 0.000 1.078 96 K HN 0.669 nan 8.250 nan 0.000 0.459 97 T N -1.676 112.780 114.554 -0.164 0.000 2.955 97 T HA -0.005 4.347 4.350 0.002 0.000 0.251 97 T C 0.607 175.191 174.700 -0.194 0.000 1.002 97 T CA -0.045 61.916 62.100 -0.233 0.000 0.970 97 T CB -0.131 68.505 68.868 -0.386 0.000 1.091 97 T HN 0.610 nan 8.240 nan 0.000 0.495 98 T N 0.498 114.942 114.554 -0.183 0.000 2.752 98 T HA 0.380 4.731 4.350 0.002 0.000 0.295 98 T C 0.257 174.875 174.700 -0.138 0.000 0.923 98 T CA -0.364 61.578 62.100 -0.263 0.000 1.112 98 T CB -0.063 68.659 68.868 -0.243 0.000 0.884 98 T HN 0.399 nan 8.240 nan 0.000 0.525 99 Y N 0.424 120.680 120.300 -0.072 0.000 2.768 99 Y HA -0.270 4.281 4.550 0.002 0.000 0.480 99 Y C 0.912 176.778 175.900 -0.057 0.000 1.271 99 Y CA 1.353 59.420 58.100 -0.056 0.000 2.593 99 Y CB -1.320 37.112 38.460 -0.047 0.000 0.968 99 Y HN 0.697 nan 8.280 nan 0.000 0.531 100 M N 2.209 121.832 119.600 0.039 0.000 2.488 100 M HA 0.203 4.685 4.480 0.002 0.000 0.204 100 M C 0.312 176.676 176.300 0.107 0.000 0.969 100 M CA -0.203 55.113 55.300 0.027 0.000 0.720 100 M CB 0.239 32.842 32.600 0.005 0.000 1.427 100 M HN 0.299 nan 8.290 nan 0.000 0.427 101 D N 1.509 121.950 120.400 0.069 0.000 2.084 101 D HA -0.146 4.495 4.640 0.002 0.000 0.196 101 D C -0.268 175.978 176.300 -0.090 0.000 0.985 101 D CA 1.528 55.518 54.000 -0.018 0.000 0.826 101 D CB -0.348 40.405 40.800 -0.078 0.000 0.978 101 D HN 0.383 nan 8.370 nan 0.000 0.456 102 Y N -0.675 119.640 120.300 0.027 0.000 2.326 102 Y HA 0.393 4.944 4.550 0.003 0.000 0.337 102 Y C -0.298 175.655 175.900 0.088 0.000 1.023 102 Y CA -1.014 57.117 58.100 0.050 0.000 1.143 102 Y CB 0.878 39.272 38.460 -0.111 0.000 1.183 102 Y HN -0.114 nan 8.280 nan 0.000 0.485 103 W N 1.206 122.521 121.300 0.026 0.000 2.639 103 W HA 0.671 5.332 4.660 0.002 0.000 0.347 103 W C 0.356 176.911 176.519 0.059 0.000 1.067 103 W CA -1.255 56.095 57.345 0.007 0.000 1.218 103 W CB 1.380 30.791 29.460 -0.082 0.000 1.393 103 W HN 0.662 nan 8.180 nan 0.000 0.557 104 G N 0.570 109.558 108.800 0.312 0.000 2.537 104 G HA2 0.301 4.263 3.960 0.002 0.000 0.273 104 G HA3 0.301 4.263 3.960 0.002 0.000 0.273 104 G C 0.318 175.439 174.900 0.369 0.000 1.189 104 G CA -0.483 44.765 45.100 0.247 0.000 0.881 104 G HN 0.570 nan 8.290 nan 0.000 0.535 105 Q N -0.131 119.829 119.800 0.267 0.000 2.291 105 Q HA 0.314 4.656 4.340 0.002 0.000 0.206 105 Q C 1.166 177.375 176.000 0.347 0.000 0.976 105 Q CA 0.685 56.648 55.803 0.267 0.000 0.875 105 Q CB -0.269 28.568 28.738 0.166 0.000 0.927 105 Q HN 1.517 nan 8.270 nan 0.000 0.450 106 G N -1.222 107.756 108.800 0.296 0.000 2.650 106 G HA2 0.042 4.003 3.960 0.002 0.000 0.686 106 G HA3 0.042 4.003 3.960 0.002 0.000 0.686 106 G C -0.824 174.156 174.900 0.133 0.000 1.205 106 G CA -0.521 44.571 45.100 -0.014 0.000 0.781 106 G HN 0.103 nan 8.290 nan 0.000 0.648 107 T N 1.759 116.394 114.554 0.135 0.000 2.965 107 T HA 0.483 4.834 4.350 0.002 0.000 0.306 107 T C -0.099 174.670 174.700 0.115 0.000 0.991 107 T CA -0.463 61.739 62.100 0.170 0.000 1.001 107 T CB 1.457 70.429 68.868 0.175 0.000 0.984 107 T HN 1.056 nan 8.240 nan 0.000 0.446 108 L N 5.087 126.278 121.223 -0.054 0.000 2.367 108 L HA 0.567 4.908 4.340 0.002 0.000 0.275 108 L C -0.713 176.076 176.870 -0.135 0.000 1.129 108 L CA 0.182 54.784 54.840 -0.398 0.000 0.839 108 L CB 0.577 42.275 42.059 -0.602 0.000 1.133 108 L HN 0.437 nan 8.230 nan 0.000 0.453 109 V N 4.614 124.493 119.914 -0.059 0.000 2.357 109 V HA 0.326 4.448 4.120 0.002 0.000 0.281 109 V C -0.088 176.017 176.094 0.018 0.000 1.015 109 V CA -0.514 61.790 62.300 0.007 0.000 0.827 109 V CB 1.369 33.210 31.823 0.030 0.000 1.018 109 V HN 0.844 nan 8.190 nan 0.000 0.432 110 T N 4.738 119.297 114.554 0.010 0.000 2.738 110 T HA 0.415 4.767 4.350 0.002 0.000 0.298 110 T C -0.044 174.720 174.700 0.106 0.000 0.962 110 T CA -0.208 61.931 62.100 0.065 0.000 0.972 110 T CB 1.172 70.085 68.868 0.075 0.000 0.928 110 T HN 0.304 nan 8.240 nan 0.000 0.474 111 V N 3.790 123.766 119.914 0.105 0.000 2.333 111 V HA 0.641 4.762 4.120 0.002 0.000 0.274 111 V C 0.223 176.372 176.094 0.092 0.000 1.028 111 V CA -0.333 62.019 62.300 0.086 0.000 0.851 111 V CB 1.093 32.953 31.823 0.061 0.000 1.000 111 V HN 0.883 nan 8.190 nan 0.000 0.456 112 S N 2.605 118.360 115.700 0.092 0.000 2.556 112 S HA 0.381 4.852 4.470 0.002 0.000 0.271 112 S C 0.807 175.357 174.600 -0.083 0.000 1.135 112 S CA 0.050 58.253 58.200 0.006 0.000 0.858 112 S CB 2.297 65.515 63.200 0.029 0.000 1.114 112 S HN 0.670 nan 8.310 nan 0.000 0.468 113 S N 2.107 117.719 115.700 -0.146 0.000 2.461 113 S HA 0.296 4.767 4.470 0.002 0.000 0.228 113 S C 0.930 175.390 174.600 -0.233 0.000 1.005 113 S CA 0.694 58.807 58.200 -0.145 0.000 0.942 113 S CB -0.547 62.582 63.200 -0.118 0.000 0.776 113 S HN 0.978 nan 8.310 nan 0.000 0.514 114 A N 1.073 123.627 122.820 -0.444 0.000 2.466 114 A HA 0.527 4.848 4.320 0.002 0.000 0.238 114 A C 0.379 177.645 177.584 -0.530 0.000 1.074 114 A CA -0.071 51.583 52.037 -0.639 0.000 0.774 114 A CB 0.222 18.515 19.000 -1.178 0.000 1.015 114 A HN 0.440 nan 8.150 nan 0.000 0.498 115 S N -0.426 115.109 115.700 -0.274 0.000 2.664 115 S HA 0.504 4.975 4.470 0.002 0.000 0.304 115 S C 0.094 174.802 174.600 0.181 0.000 1.099 115 S CA -0.527 57.665 58.200 -0.013 0.000 1.003 115 S CB 1.384 64.586 63.200 0.004 0.000 1.092 115 S HN 0.762 nan 8.310 nan 0.000 0.525 116 T N 2.989 117.720 114.554 0.295 0.000 2.831 116 T HA 0.111 4.463 4.350 0.002 0.000 0.291 116 T C -0.024 174.818 174.700 0.237 0.000 0.981 116 T CA 0.674 62.983 62.100 0.349 0.000 1.174 116 T CB -0.314 68.704 68.868 0.250 0.000 0.929 116 T HN 0.414 nan 8.240 nan 0.000 0.532 117 K N 2.350 122.901 120.400 0.252 0.000 2.535 117 K HA 0.527 4.848 4.320 0.002 0.000 0.250 117 K C 0.222 176.830 176.600 0.013 0.000 0.948 117 K CA -0.735 55.628 56.287 0.126 0.000 0.796 117 K CB 1.564 34.128 32.500 0.106 0.000 1.216 117 K HN 0.705 nan 8.250 nan 0.000 0.432 118 G N 3.961 112.745 108.800 -0.027 0.000 2.527 118 G HA2 0.287 4.248 3.960 0.002 0.000 0.248 118 G HA3 0.287 4.248 3.960 0.002 0.000 0.248 118 G C -2.361 172.460 174.900 -0.131 0.000 1.231 118 G CA -0.864 44.145 45.100 -0.152 0.000 0.838 118 G HN 0.451 nan 8.290 nan 0.000 0.570 119 P HA 0.308 nan 4.420 nan 0.000 0.279 119 P C -0.651 176.560 177.300 -0.148 0.000 1.276 119 P CA -0.534 62.507 63.100 -0.098 0.000 0.801 119 P CB 1.531 33.129 31.700 -0.171 0.000 1.127 120 S N -0.174 115.408 115.700 -0.197 0.000 2.474 120 S HA 0.342 4.813 4.470 0.002 0.000 0.321 120 S C -0.125 174.083 174.600 -0.654 0.000 1.080 120 S CA -0.621 57.323 58.200 -0.426 0.000 1.106 120 S CB 0.642 63.570 63.200 -0.455 0.000 0.984 120 S HN 0.161 nan 8.310 nan 0.000 0.464 121 V N 4.880 124.460 119.914 -0.557 0.000 2.406 121 V HA 0.470 4.592 4.120 0.002 0.000 0.272 121 V C -0.813 174.995 176.094 -0.477 0.000 1.043 121 V CA -0.299 61.752 62.300 -0.415 0.000 0.915 121 V CB -0.028 31.660 31.823 -0.227 0.000 0.988 121 V HN 0.682 nan 8.190 nan 0.000 0.466 122 F N 6.078 126.045 119.950 0.029 0.000 2.508 122 F HA 0.596 5.124 4.527 0.002 0.000 0.325 122 F C -2.132 173.701 175.800 0.056 0.000 1.090 122 F CA -3.001 55.022 58.000 0.039 0.000 0.945 122 F CB 2.047 41.073 39.000 0.044 0.000 1.156 122 F HN 0.290 nan 8.300 nan 0.000 0.463 123 P HA 0.198 nan 4.420 nan 0.000 0.280 123 P C -0.984 176.426 177.300 0.182 0.000 1.244 123 P CA -0.230 62.989 63.100 0.198 0.000 0.784 123 P CB 1.637 33.435 31.700 0.163 0.000 0.913 124 L N 3.711 125.047 121.223 0.189 0.000 2.295 124 L HA 0.660 5.001 4.340 0.002 0.000 0.281 124 L C 0.040 176.984 176.870 0.125 0.000 1.018 124 L CA -0.252 54.678 54.840 0.149 0.000 0.841 124 L CB 0.406 42.564 42.059 0.165 0.000 1.218 124 L HN 0.527 nan 8.230 nan 0.000 0.424 125 A N 5.262 128.137 122.820 0.091 0.000 2.572 125 A HA 0.910 5.231 4.320 0.002 0.000 0.295 125 A C -2.647 174.967 177.584 0.049 0.000 1.072 125 A CA -1.019 51.061 52.037 0.072 0.000 0.691 125 A CB 1.014 20.066 19.000 0.085 0.000 1.291 125 A HN 0.484 nan 8.150 nan 0.000 0.404 126 P HA 0.160 nan 4.420 nan 0.000 0.269 126 P C 0.941 178.257 177.300 0.026 0.000 1.215 126 P CA -0.329 62.787 63.100 0.026 0.000 0.780 126 P CB 0.506 32.219 31.700 0.021 0.000 0.898 127 C N 0.742 120.053 119.300 0.019 0.000 2.398 127 C HA -0.077 4.384 4.460 0.002 0.000 0.276 127 C C 1.474 176.475 174.990 0.019 0.000 1.222 127 C CA 1.784 60.812 59.018 0.017 0.000 1.746 127 C CB -1.095 26.652 27.740 0.011 0.000 2.039 127 C HN 0.836 nan 8.230 nan 0.000 0.470 128 S N -0.800 114.911 115.700 0.018 0.000 2.575 128 S HA 0.432 4.903 4.470 0.002 0.000 0.278 128 S C -0.819 173.793 174.600 0.020 0.000 1.139 128 S CA -0.651 57.560 58.200 0.019 0.000 0.954 128 S CB 1.103 64.312 63.200 0.015 0.000 1.054 128 S HN 0.514 nan 8.310 nan 0.000 0.483 129 R N 2.057 122.571 120.500 0.024 0.000 2.480 129 R HA 0.228 4.570 4.340 0.002 0.000 0.303 129 R C -0.885 175.427 176.300 0.020 0.000 0.985 129 R CA 0.462 56.578 56.100 0.026 0.000 1.051 129 R CB 0.005 30.324 30.300 0.032 0.000 0.935 129 R HN 0.704 nan 8.270 nan 0.000 0.410 130 S N 2.884 118.594 115.700 0.017 0.000 2.454 130 S HA 0.194 4.665 4.470 0.002 0.000 0.306 130 S C 0.364 174.971 174.600 0.012 0.000 1.100 130 S CA -0.821 57.387 58.200 0.013 0.000 1.087 130 S CB 2.125 65.331 63.200 0.010 0.000 1.019 130 S HN 0.680 nan 8.310 nan 0.000 0.480 131 T N 1.090 115.651 114.554 0.012 0.000 3.081 131 T HA -0.030 4.322 4.350 0.002 0.000 0.250 131 T C 2.102 176.807 174.700 0.008 0.000 1.100 131 T CA 0.603 62.710 62.100 0.011 0.000 1.038 131 T CB -0.096 68.779 68.868 0.011 0.000 0.962 131 T HN 0.705 nan 8.240 nan 0.000 0.516 132 S N 1.154 116.858 115.700 0.007 0.000 2.370 132 S HA -0.056 4.415 4.470 0.002 0.000 0.226 132 S C 0.826 175.428 174.600 0.003 0.000 1.033 132 S CA 0.724 58.927 58.200 0.005 0.000 1.011 132 S CB -0.163 63.040 63.200 0.005 0.000 0.852 132 S HN 0.384 nan 8.310 nan 0.000 0.457 133 E N 0.595 120.797 120.200 0.003 0.000 2.318 133 E HA 0.511 4.862 4.350 0.002 0.000 0.265 133 E C 0.933 177.532 176.600 -0.001 0.000 1.069 133 E CA -0.009 56.390 56.400 -0.000 0.000 0.893 133 E CB 1.523 31.222 29.700 -0.002 0.000 1.076 133 E HN 0.126 nan 8.360 nan 0.000 0.414 134 S N 0.769 116.466 115.700 -0.004 0.000 2.362 134 S HA -0.026 4.446 4.470 0.002 0.000 0.221 134 S C 0.561 175.155 174.600 -0.011 0.000 1.032 134 S CA 1.180 59.377 58.200 -0.005 0.000 0.973 134 S CB -0.020 63.176 63.200 -0.006 0.000 0.849 134 S HN 0.645 nan 8.310 nan 0.000 0.465 135 T N 0.075 114.618 114.554 -0.018 0.000 2.855 135 T HA 0.835 5.187 4.350 0.002 0.000 0.281 135 T C -0.589 174.089 174.700 -0.037 0.000 1.007 135 T CA -0.563 61.517 62.100 -0.034 0.000 1.009 135 T CB 1.704 70.544 68.868 -0.046 0.000 0.983 135 T HN 0.324 nan 8.240 nan 0.000 0.455 136 A N 1.685 124.473 122.820 -0.054 0.000 2.337 136 A HA 0.950 5.272 4.320 0.002 0.000 0.331 136 A C -0.078 177.446 177.584 -0.099 0.000 1.137 136 A CA -0.939 51.066 52.037 -0.054 0.000 0.807 136 A CB 1.117 20.096 19.000 -0.035 0.000 1.250 136 A HN 1.492 nan 8.150 nan 0.000 0.468 137 A N 0.795 123.568 122.820 -0.078 0.000 2.350 137 A HA 0.834 5.156 4.320 0.002 0.000 0.324 137 A C -0.870 176.662 177.584 -0.085 0.000 1.118 137 A CA -0.455 51.520 52.037 -0.103 0.000 0.783 137 A CB 0.679 19.649 19.000 -0.050 0.000 1.236 137 A HN 1.916 nan 8.150 nan 0.000 0.457 138 L N -0.861 120.283 121.223 -0.133 0.000 2.540 138 L HA 1.051 5.392 4.340 0.002 0.000 0.256 138 L C -0.002 176.851 176.870 -0.029 0.000 1.001 138 L CA 0.031 54.841 54.840 -0.050 0.000 0.843 138 L CB 1.179 43.218 42.059 -0.034 0.000 1.436 138 L HN 1.312 nan 8.230 nan 0.000 0.410 139 G N -1.316 107.599 108.800 0.191 0.000 2.664 139 G HA2 0.611 4.573 3.960 0.002 0.000 0.303 139 G HA3 0.611 4.573 3.960 0.002 0.000 0.303 139 G C -1.934 173.262 174.900 0.493 0.000 1.243 139 G CA -0.329 45.038 45.100 0.446 0.000 0.826 139 G HN 0.803 nan 8.290 nan 0.000 0.498 140 c N -0.361 118.494 118.600 0.425 0.000 2.535 140 c HA 0.646 5.217 4.570 0.002 0.000 0.319 140 c C -0.656 173.554 174.090 0.199 0.000 1.171 140 c CA -0.558 55.907 56.329 0.225 0.000 1.394 140 c CB 0.622 43.155 42.510 0.038 0.000 1.990 140 c HN 0.756 nan 8.230 nan 0.000 0.466 141 L N 4.890 126.231 121.223 0.195 0.000 2.255 141 L HA 0.604 4.945 4.340 0.002 0.000 0.289 141 L C -0.427 176.532 176.870 0.147 0.000 1.046 141 L CA 0.254 55.217 54.840 0.205 0.000 0.816 141 L CB 0.913 43.130 42.059 0.263 0.000 1.197 141 L HN 0.523 nan 8.230 nan 0.000 0.427 142 V N 6.132 126.121 119.914 0.125 0.000 2.284 142 V HA 0.327 4.449 4.120 0.002 0.000 0.260 142 V C 0.449 176.666 176.094 0.204 0.000 1.084 142 V CA -0.514 61.824 62.300 0.063 0.000 0.894 142 V CB 0.179 31.999 31.823 -0.005 0.000 1.119 142 V HN 0.738 nan 8.190 nan 0.000 0.484 143 K N 2.521 123.017 120.400 0.160 0.000 2.095 143 K HA 0.328 4.649 4.320 0.002 0.000 0.252 143 K C -0.393 176.339 176.600 0.219 0.000 0.977 143 K CA -0.659 55.764 56.287 0.226 0.000 0.900 143 K CB 0.754 33.420 32.500 0.277 0.000 1.060 143 K HN 0.627 nan 8.250 nan 0.000 0.449 144 D N 1.990 122.499 120.400 0.182 0.000 3.478 144 D HA -0.246 4.395 4.640 0.002 0.000 0.219 144 D C -1.192 175.217 176.300 0.183 0.000 1.143 144 D CA 1.368 55.442 54.000 0.123 0.000 1.047 144 D CB -1.052 39.804 40.800 0.094 0.000 0.820 144 D HN 0.499 nan 8.370 nan 0.000 0.393 145 Y N -0.744 119.605 120.300 0.081 0.000 2.625 145 Y HA 0.794 5.345 4.550 0.003 0.000 0.338 145 Y C -1.539 174.533 175.900 0.286 0.000 1.123 145 Y CA -1.757 56.359 58.100 0.028 0.000 1.046 145 Y CB 1.562 39.911 38.460 -0.185 0.000 1.299 145 Y HN 0.048 nan 8.280 nan 0.000 0.464 146 F N 3.347 123.442 119.950 0.243 0.000 2.654 146 F HA 0.644 5.172 4.527 0.002 0.000 0.314 146 F C -2.924 173.129 175.800 0.422 0.000 1.116 146 F CA -1.719 56.475 58.000 0.323 0.000 1.017 146 F CB 2.391 41.484 39.000 0.154 0.000 1.285 146 F HN 0.455 nan 8.300 nan 0.000 0.448 147 P HA 0.271 nan 4.420 nan 0.000 0.346 147 P C -1.048 176.176 177.300 -0.126 0.000 1.325 147 P CA -0.059 62.571 63.100 -0.783 0.000 0.803 147 P CB 1.244 32.434 31.700 -0.849 0.000 1.856 148 E N -0.126 119.873 120.200 -0.335 0.000 2.283 148 E HA 0.420 4.771 4.350 0.002 0.000 0.271 148 E C -1.800 174.714 176.600 -0.143 0.000 1.031 148 E CA -1.214 55.063 56.400 -0.206 0.000 0.868 148 E CB 0.694 30.153 29.700 -0.402 0.000 1.094 148 E HN 0.440 nan 8.360 nan 0.000 0.401 149 P HA 0.421 nan 4.420 nan 0.000 0.320 149 P C -1.263 176.006 177.300 -0.051 0.000 1.236 149 P CA -0.588 62.501 63.100 -0.019 0.000 0.892 149 P CB 1.344 33.017 31.700 -0.045 0.000 1.360 150 V N -3.392 116.473 119.914 -0.081 0.000 2.735 150 V HA 0.814 4.936 4.120 0.002 0.000 0.310 150 V C -0.392 175.644 176.094 -0.096 0.000 1.061 150 V CA -0.636 61.571 62.300 -0.154 0.000 0.913 150 V CB 1.121 32.717 31.823 -0.378 0.000 1.005 150 V HN 0.762 nan 8.190 nan 0.000 0.428 151 T N 0.936 115.437 114.554 -0.090 0.000 2.788 151 T HA 0.724 5.075 4.350 0.002 0.000 0.296 151 T C -0.441 174.213 174.700 -0.076 0.000 1.009 151 T CA -0.553 61.511 62.100 -0.061 0.000 0.949 151 T CB 0.829 69.666 68.868 -0.051 0.000 0.946 151 T HN 0.836 nan 8.240 nan 0.000 0.453 152 V N 4.155 124.034 119.914 -0.059 0.000 2.481 152 V HA 0.780 4.901 4.120 0.002 0.000 0.286 152 V C 0.540 176.585 176.094 -0.081 0.000 1.042 152 V CA -0.518 61.718 62.300 -0.107 0.000 0.928 152 V CB 1.290 33.072 31.823 -0.068 0.000 0.986 152 V HN 1.207 nan 8.190 nan 0.000 0.462 153 S N 2.634 118.215 115.700 -0.199 0.000 2.685 153 S HA 0.810 5.282 4.470 0.002 0.000 0.282 153 S C -1.862 172.553 174.600 -0.308 0.000 1.159 153 S CA -0.873 57.276 58.200 -0.085 0.000 0.833 153 S CB 1.787 64.967 63.200 -0.033 0.000 1.151 153 S HN 0.510 nan 8.310 nan 0.000 0.485 154 W N 0.652 121.965 121.300 0.021 0.000 2.839 154 W HA 0.564 5.225 4.660 0.002 0.000 0.334 154 W C -0.285 176.263 176.519 0.047 0.000 1.064 154 W CA -0.328 57.042 57.345 0.041 0.000 1.236 154 W CB 0.988 30.475 29.460 0.045 0.000 1.405 154 W HN 0.828 nan 8.180 nan 0.000 0.478 155 N N 1.639 120.477 118.700 0.231 0.000 2.721 155 N HA -0.238 4.504 4.740 0.002 0.000 0.249 155 N C 0.180 175.742 175.510 0.087 0.000 1.072 155 N CA 1.704 54.845 53.050 0.151 0.000 0.710 155 N CB -1.686 36.912 38.487 0.184 0.000 0.993 155 N HN 0.543 nan 8.380 nan 0.000 0.547 156 S N -2.721 113.007 115.700 0.048 0.000 3.641 156 S HA -0.134 4.337 4.470 0.002 0.000 0.346 156 S C 1.344 175.968 174.600 0.040 0.000 1.074 156 S CA 1.821 60.035 58.200 0.024 0.000 1.026 156 S CB -1.559 61.649 63.200 0.013 0.000 0.908 156 S HN 1.618 nan 8.310 nan 0.000 0.479 157 G N -0.631 108.210 108.800 0.069 0.000 2.194 157 G HA2 -0.120 3.841 3.960 0.002 0.000 0.236 157 G HA3 -0.120 3.841 3.960 0.002 0.000 0.236 157 G C 0.850 175.794 174.900 0.073 0.000 0.987 157 G CA 0.859 46.000 45.100 0.068 0.000 0.635 157 G HN 1.658 nan 8.290 nan 0.000 0.520 158 A N -0.888 121.981 122.820 0.082 0.000 2.014 158 A HA 0.546 4.867 4.320 0.002 0.000 0.218 158 A C 1.196 178.834 177.584 0.089 0.000 1.163 158 A CA 1.754 53.836 52.037 0.074 0.000 0.652 158 A CB 0.050 19.092 19.000 0.069 0.000 0.808 158 A HN 1.336 nan 8.150 nan 0.000 0.449 159 L N 0.785 122.087 121.223 0.133 0.000 2.295 159 L HA 0.486 4.827 4.340 0.002 0.000 0.281 159 L C 0.781 177.712 176.870 0.102 0.000 1.018 159 L CA 0.791 55.703 54.840 0.121 0.000 0.841 159 L CB 1.335 43.504 42.059 0.184 0.000 1.218 159 L HN 0.279 nan 8.230 nan 0.000 0.424 160 T N -1.358 113.219 114.554 0.038 0.000 3.028 160 T HA 0.160 4.512 4.350 0.002 0.000 0.250 160 T C 0.600 175.274 174.700 -0.044 0.000 0.979 160 T CA 0.506 62.619 62.100 0.021 0.000 1.004 160 T CB -0.254 68.630 68.868 0.026 0.000 1.120 160 T HN 0.558 nan 8.240 nan 0.000 0.482 161 S N 1.238 116.903 115.700 -0.058 0.000 2.531 161 S HA 0.512 4.983 4.470 0.002 0.000 0.279 161 S C 1.541 176.041 174.600 -0.166 0.000 1.305 161 S CA 0.045 58.188 58.200 -0.095 0.000 1.058 161 S CB 0.348 63.508 63.200 -0.067 0.000 0.899 161 S HN 1.496 nan 8.310 nan 0.000 0.493 162 G N 1.351 110.015 108.800 -0.226 0.000 2.176 162 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 162 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 162 G C 0.050 174.676 174.900 -0.456 0.000 0.979 162 G CA -0.100 44.802 45.100 -0.330 0.000 0.641 162 G HN 1.046 nan 8.290 nan 0.000 0.530 163 V N 0.671 120.366 119.914 -0.365 0.000 2.686 163 V HA 0.486 4.607 4.120 0.002 0.000 0.295 163 V C 0.409 176.339 176.094 -0.273 0.000 1.055 163 V CA 0.062 62.175 62.300 -0.311 0.000 1.050 163 V CB 1.224 32.970 31.823 -0.128 0.000 0.984 163 V HN 0.411 nan 8.190 nan 0.000 0.482 164 H N 1.465 120.455 119.070 -0.134 0.000 3.092 164 H HA 0.319 4.877 4.556 0.003 0.000 0.308 164 H C -0.579 174.591 175.328 -0.263 0.000 1.047 164 H CA -0.534 55.359 56.048 -0.259 0.000 1.466 164 H CB 1.275 30.808 29.762 -0.382 0.000 1.597 164 H HN 0.644 nan 8.280 nan 0.000 0.512 165 T N 4.728 119.256 114.554 -0.044 0.000 2.762 165 T HA 0.179 4.530 4.350 0.002 0.000 0.303 165 T C 0.044 174.702 174.700 -0.069 0.000 0.977 165 T CA -0.486 61.639 62.100 0.042 0.000 0.961 165 T CB -0.151 68.782 68.868 0.108 0.000 0.944 165 T HN 0.205 nan 8.240 nan 0.000 0.481 166 F N 4.850 124.869 119.950 0.114 0.000 2.450 166 F HA 0.326 4.854 4.527 0.002 0.000 0.339 166 F C -1.277 174.577 175.800 0.090 0.000 1.146 166 F CA -2.154 55.895 58.000 0.081 0.000 1.267 166 F CB 0.043 39.088 39.000 0.076 0.000 1.178 166 F HN 0.327 nan 8.300 nan 0.000 0.585 167 P HA 0.197 nan 4.420 nan 0.000 0.275 167 P C -0.914 176.510 177.300 0.207 0.000 1.227 167 P CA -0.356 62.853 63.100 0.181 0.000 0.781 167 P CB 0.833 32.619 31.700 0.143 0.000 0.906 168 A N 3.136 126.069 122.820 0.190 0.000 2.507 168 A HA 0.306 4.627 4.320 0.002 0.000 0.235 168 A C 0.100 177.820 177.584 0.226 0.000 1.070 168 A CA -0.008 52.163 52.037 0.225 0.000 0.768 168 A CB -0.129 18.983 19.000 0.186 0.000 1.011 168 A HN 0.403 nan 8.150 nan 0.000 0.502 169 V N 2.540 122.590 119.914 0.227 0.000 2.604 169 V HA 0.358 4.479 4.120 0.002 0.000 0.305 169 V C -0.337 175.843 176.094 0.143 0.000 1.043 169 V CA -0.657 61.745 62.300 0.171 0.000 0.888 169 V CB 1.476 33.362 31.823 0.104 0.000 0.995 169 V HN 0.809 nan 8.190 nan 0.000 0.429 170 L N 4.672 125.938 121.223 0.072 0.000 2.278 170 L HA 0.408 4.750 4.340 0.002 0.000 0.287 170 L C 0.300 177.107 176.870 -0.104 0.000 1.072 170 L CA 0.649 55.406 54.840 -0.139 0.000 0.819 170 L CB 0.797 42.763 42.059 -0.156 0.000 1.176 170 L HN 0.723 nan 8.230 nan 0.000 0.435 171 Q N 1.796 121.513 119.800 -0.138 0.000 2.317 171 Q HA 0.198 4.540 4.340 0.002 0.000 0.229 171 Q C 1.288 177.233 176.000 -0.093 0.000 0.984 171 Q CA 0.304 56.058 55.803 -0.082 0.000 0.911 171 Q CB 1.081 29.782 28.738 -0.062 0.000 1.217 171 Q HN 0.832 nan 8.270 nan 0.000 0.501 172 S N -0.538 115.126 115.700 -0.061 0.000 2.440 172 S HA -0.188 4.284 4.470 0.002 0.000 0.238 172 S C 1.721 176.277 174.600 -0.073 0.000 1.010 172 S CA 1.373 59.538 58.200 -0.058 0.000 0.972 172 S CB -0.351 62.826 63.200 -0.038 0.000 0.774 172 S HN 0.670 nan 8.310 nan 0.000 0.501 173 S N 0.660 116.312 115.700 -0.080 0.000 2.515 173 S HA 0.350 4.822 4.470 0.002 0.000 0.231 173 S C 1.692 176.211 174.600 -0.135 0.000 0.987 173 S CA 0.567 58.714 58.200 -0.088 0.000 0.936 173 S CB -0.853 62.307 63.200 -0.067 0.000 0.766 173 S HN 1.538 nan 8.310 nan 0.000 0.528 174 G N 0.422 109.121 108.800 -0.169 0.000 2.157 174 G HA2 -0.196 3.765 3.960 0.002 0.000 0.248 174 G HA3 -0.196 3.765 3.960 0.002 0.000 0.248 174 G C -0.183 174.542 174.900 -0.292 0.000 0.979 174 G CA 0.254 45.212 45.100 -0.236 0.000 0.650 174 G HN 0.541 nan 8.290 nan 0.000 0.529 175 L N -0.270 120.807 121.223 -0.243 0.000 2.334 175 L HA 0.685 5.026 4.340 0.002 0.000 0.273 175 L C 0.455 177.129 176.870 -0.327 0.000 1.013 175 L CA -1.586 53.136 54.840 -0.195 0.000 0.816 175 L CB 1.151 43.164 42.059 -0.077 0.000 1.278 175 L HN 0.064 nan 8.230 nan 0.000 0.431 176 Y N 0.565 120.678 120.300 -0.311 0.000 2.298 176 Y HA 0.439 4.990 4.550 0.002 0.000 0.329 176 Y C 0.641 176.281 175.900 -0.433 0.000 1.293 176 Y CA -0.019 57.768 58.100 -0.522 0.000 1.388 176 Y CB 1.504 39.369 38.460 -0.992 0.000 1.309 176 Y HN 0.478 nan 8.280 nan 0.000 0.544 177 S N 2.230 117.962 115.700 0.052 0.000 2.605 177 S HA 0.636 5.107 4.470 0.002 0.000 0.279 177 S C -1.896 172.864 174.600 0.267 0.000 1.166 177 S CA -0.747 57.588 58.200 0.224 0.000 0.975 177 S CB -0.088 63.199 63.200 0.144 0.000 1.111 177 S HN 0.615 nan 8.310 nan 0.000 0.465 178 L N 2.058 123.486 121.223 0.341 0.000 2.341 178 L HA 1.056 5.397 4.340 0.002 0.000 0.254 178 L C -0.506 176.511 176.870 0.245 0.000 1.040 178 L CA -0.670 54.338 54.840 0.279 0.000 0.837 178 L CB 1.540 43.784 42.059 0.308 0.000 1.425 178 L HN 0.600 nan 8.230 nan 0.000 0.414 179 S N -0.618 115.240 115.700 0.264 0.000 2.548 179 S HA 0.840 5.312 4.470 0.002 0.000 0.286 179 S C -0.658 174.200 174.600 0.429 0.000 1.098 179 S CA -0.494 57.871 58.200 0.276 0.000 0.930 179 S CB 1.505 64.810 63.200 0.176 0.000 1.070 179 S HN 1.001 nan 8.310 nan 0.000 0.480 180 S N 1.160 117.099 115.700 0.397 0.000 2.473 180 S HA 0.792 5.263 4.470 0.002 0.000 0.307 180 S C -0.481 174.434 174.600 0.526 0.000 1.094 180 S CA -0.431 58.052 58.200 0.471 0.000 1.070 180 S CB 0.642 64.117 63.200 0.457 0.000 1.019 180 S HN 1.630 nan 8.310 nan 0.000 0.480 181 V N 2.104 122.244 119.914 0.377 0.000 3.102 181 V HA 0.989 5.110 4.120 0.002 0.000 0.312 181 V C -1.248 174.718 176.094 -0.213 0.000 1.135 181 V CA -0.693 61.693 62.300 0.143 0.000 1.022 181 V CB 1.725 33.686 31.823 0.230 0.000 1.056 181 V HN 0.640 nan 8.190 nan 0.000 0.436 182 V N 1.288 120.929 119.914 -0.455 0.000 2.817 182 V HA 0.623 4.744 4.120 0.002 0.000 0.303 182 V C -0.073 175.751 176.094 -0.450 0.000 1.151 182 V CA 0.117 62.053 62.300 -0.607 0.000 0.929 182 V CB 2.291 33.458 31.823 -1.094 0.000 1.030 182 V HN 1.252 nan 8.190 nan 0.000 0.427 183 T N 1.520 115.867 114.554 -0.345 0.000 2.799 183 T HA 0.837 5.188 4.350 0.002 0.000 0.286 183 T C -0.359 174.174 174.700 -0.280 0.000 0.973 183 T CA -0.601 61.345 62.100 -0.257 0.000 1.035 183 T CB 1.512 70.281 68.868 -0.165 0.000 0.932 183 T HN 1.125 nan 8.240 nan 0.000 0.469 184 V N -0.648 119.107 119.914 -0.266 0.000 3.130 184 V HA 0.786 4.908 4.120 0.002 0.000 0.310 184 V C -3.241 172.794 176.094 -0.098 0.000 1.158 184 V CA -3.439 58.730 62.300 -0.220 0.000 1.029 184 V CB 1.598 33.177 31.823 -0.406 0.000 1.057 184 V HN 0.586 nan 8.190 nan 0.000 0.436 185 P HA 0.207 nan 4.420 nan 0.000 0.270 185 P C 0.979 178.295 177.300 0.026 0.000 1.242 185 P CA 0.424 63.526 63.100 0.003 0.000 0.768 185 P CB 0.965 32.680 31.700 0.024 0.000 0.820 186 S N 1.570 117.277 115.700 0.012 0.000 2.419 186 S HA -0.147 4.324 4.470 0.002 0.000 0.235 186 S C 1.246 175.868 174.600 0.038 0.000 1.019 186 S CA 1.070 59.286 58.200 0.025 0.000 0.982 186 S CB -1.020 62.187 63.200 0.012 0.000 0.789 186 S HN 0.447 nan 8.310 nan 0.000 0.490 187 S N 1.428 117.146 115.700 0.031 0.000 3.227 187 S HA 0.423 4.895 4.470 0.002 0.000 0.249 187 S C 0.626 175.249 174.600 0.038 0.000 1.322 187 S CA -0.015 58.202 58.200 0.029 0.000 1.253 187 S CB -0.787 62.425 63.200 0.019 0.000 1.076 187 S HN 0.906 nan 8.310 nan 0.000 0.471 188 S N -1.133 114.601 115.700 0.057 0.000 2.725 188 S HA 0.076 4.547 4.470 0.002 0.000 0.196 188 S C -0.429 174.226 174.600 0.091 0.000 0.803 188 S CA -0.532 57.704 58.200 0.061 0.000 1.452 188 S CB -0.954 62.289 63.200 0.073 0.000 1.273 188 S HN 0.372 nan 8.310 nan 0.000 0.575 189 L N 2.842 124.129 121.223 0.107 0.000 2.387 189 L HA 0.781 5.122 4.340 0.002 0.000 0.267 189 L C 0.926 177.843 176.870 0.080 0.000 1.197 189 L CA 1.593 56.519 54.840 0.142 0.000 1.070 189 L CB -0.183 41.949 42.059 0.122 0.000 1.349 189 L HN 0.620 nan 8.230 nan 0.000 0.422 190 G N 0.907 109.734 108.800 0.046 0.000 4.203 190 G HA2 -0.199 3.762 3.960 0.002 0.000 0.197 190 G HA3 -0.199 3.762 3.960 0.002 0.000 0.197 190 G C 0.846 175.739 174.900 -0.011 0.000 1.112 190 G CA 0.280 45.393 45.100 0.021 0.000 0.856 190 G HN 0.429 nan 8.290 nan 0.000 0.317 191 T N -0.982 113.560 114.554 -0.020 0.000 3.067 191 T HA 0.315 4.667 4.350 0.002 0.000 0.261 191 T C 0.884 175.537 174.700 -0.079 0.000 1.110 191 T CA 1.471 63.549 62.100 -0.036 0.000 1.113 191 T CB 0.320 69.174 68.868 -0.023 0.000 0.917 191 T HN 0.312 nan 8.240 nan 0.000 0.499 192 K N 3.211 123.532 120.400 -0.132 0.000 2.274 192 K HA 0.431 4.752 4.320 0.002 0.000 0.262 192 K C -0.386 175.944 176.600 -0.449 0.000 0.961 192 K CA -0.508 55.607 56.287 -0.286 0.000 0.833 192 K CB 1.418 33.717 32.500 -0.335 0.000 1.102 192 K HN 0.262 nan 8.250 nan 0.000 0.436 193 T N 1.316 115.640 114.554 -0.384 0.000 2.845 193 T HA 0.435 4.786 4.350 0.002 0.000 0.288 193 T C -0.633 173.845 174.700 -0.370 0.000 0.980 193 T CA -0.426 61.508 62.100 -0.277 0.000 1.071 193 T CB 0.299 69.105 68.868 -0.102 0.000 0.941 193 T HN 0.321 nan 8.240 nan 0.000 0.487 194 Y N 1.171 121.542 120.300 0.118 0.000 2.331 194 Y HA 0.601 5.153 4.550 0.003 0.000 0.334 194 Y C 0.601 176.655 175.900 0.256 0.000 0.960 194 Y CA -0.888 57.336 58.100 0.206 0.000 1.130 194 Y CB 2.233 40.810 38.460 0.195 0.000 1.164 194 Y HN 0.904 nan 8.280 nan 0.000 0.458 195 T N 3.143 117.934 114.554 0.395 0.000 2.921 195 T HA 0.527 4.879 4.350 0.002 0.000 0.297 195 T C -0.818 173.823 174.700 -0.098 0.000 1.013 195 T CA -0.648 61.545 62.100 0.154 0.000 0.990 195 T CB 0.052 68.956 68.868 0.060 0.000 1.023 195 T HN 0.845 nan 8.240 nan 0.000 0.447 196 c N 4.305 122.597 118.600 -0.513 0.000 2.330 196 c HA 0.716 5.287 4.570 0.002 0.000 0.344 196 c C 0.108 173.893 174.090 -0.509 0.000 1.273 196 c CA -0.943 54.768 56.329 -1.029 0.000 1.879 196 c CB -1.145 40.476 42.510 -1.482 0.000 2.376 196 c HN 0.935 nan 8.230 nan 0.000 0.534 197 N N 2.617 121.061 118.700 -0.427 0.000 2.699 197 N HA 0.470 5.211 4.740 0.002 0.000 0.232 197 N C -0.750 174.628 175.510 -0.221 0.000 1.027 197 N CA -0.497 52.407 53.050 -0.242 0.000 0.920 197 N CB 1.355 39.749 38.487 -0.155 0.000 1.148 197 N HN 0.629 nan 8.380 nan 0.000 0.509 198 V N 1.107 120.898 119.914 -0.204 0.000 2.546 198 V HA 0.263 4.385 4.120 0.002 0.000 0.284 198 V C -0.057 175.961 176.094 -0.126 0.000 1.050 198 V CA -0.140 62.057 62.300 -0.172 0.000 0.981 198 V CB 1.342 33.056 31.823 -0.182 0.000 0.990 198 V HN 0.605 nan 8.190 nan 0.000 0.474 199 D N 1.862 122.197 120.400 -0.108 0.000 2.696 199 D HA 0.325 4.966 4.640 0.002 0.000 0.251 199 D C -1.053 175.214 176.300 -0.055 0.000 1.188 199 D CA -0.448 53.508 54.000 -0.074 0.000 0.876 199 D CB 1.237 41.994 40.800 -0.072 0.000 1.334 199 D HN 0.683 nan 8.370 nan 0.000 0.540 200 H N 3.238 122.228 119.070 -0.134 0.000 2.645 200 H HA 0.334 4.891 4.556 0.002 0.000 0.257 200 H C 0.808 176.093 175.328 -0.072 0.000 1.269 200 H CA -0.395 55.574 56.048 -0.131 0.000 1.409 200 H CB 0.729 30.398 29.762 -0.154 0.000 1.434 200 H HN 0.252 nan 8.280 nan 0.000 0.505 201 K N 3.104 123.350 120.400 -0.256 0.000 2.113 201 K HA -0.109 4.213 4.320 0.002 0.000 0.208 201 K C -0.897 175.594 176.600 -0.181 0.000 1.047 201 K CA 1.632 57.810 56.287 -0.181 0.000 0.928 201 K CB -0.642 31.768 32.500 -0.149 0.000 0.716 201 K HN 0.498 nan 8.250 nan 0.000 0.446 202 P HA -0.154 nan 4.420 nan 0.000 0.218 202 P C 1.026 178.353 177.300 0.044 0.000 1.148 202 P CA 1.504 64.511 63.100 -0.154 0.000 0.822 202 P CB 0.106 31.675 31.700 -0.218 0.000 0.784 203 S N -2.952 112.862 115.700 0.190 0.000 2.554 203 S HA 0.181 4.653 4.470 0.002 0.000 0.226 203 S C 0.763 175.430 174.600 0.113 0.000 0.980 203 S CA -0.075 58.250 58.200 0.208 0.000 0.939 203 S CB -1.115 62.261 63.200 0.293 0.000 0.832 203 S HN 0.002 nan 8.310 nan 0.000 0.486 204 N N 0.929 119.666 118.700 0.062 0.000 2.708 204 N HA -0.154 4.587 4.740 0.002 0.000 0.249 204 N C -0.941 174.586 175.510 0.028 0.000 1.097 204 N CA 1.226 54.291 53.050 0.025 0.000 0.710 204 N CB -1.755 36.742 38.487 0.016 0.000 1.032 204 N HN 0.530 nan 8.380 nan 0.000 0.551 205 T N 1.120 115.705 114.554 0.052 0.000 2.806 205 T HA 0.382 4.733 4.350 0.002 0.000 0.290 205 T C -0.000 174.696 174.700 -0.006 0.000 0.966 205 T CA -0.223 61.889 62.100 0.021 0.000 1.060 205 T CB 1.114 69.995 68.868 0.021 0.000 0.927 205 T HN 0.087 nan 8.240 nan 0.000 0.485 206 K N 2.738 123.121 120.400 -0.028 0.000 2.579 206 K HA 0.584 4.905 4.320 0.002 0.000 0.250 206 K C -1.392 175.173 176.600 -0.059 0.000 0.952 206 K CA -0.641 55.618 56.287 -0.046 0.000 0.857 206 K CB 2.023 34.500 32.500 -0.039 0.000 1.123 206 K HN 0.289 nan 8.250 nan 0.000 0.433 207 V N 2.357 122.222 119.914 -0.083 0.000 2.604 207 V HA 0.346 4.468 4.120 0.002 0.000 0.305 207 V C -0.723 175.305 176.094 -0.111 0.000 1.043 207 V CA -0.876 61.368 62.300 -0.093 0.000 0.888 207 V CB 2.059 33.814 31.823 -0.113 0.000 0.995 207 V HN 0.694 nan 8.190 nan 0.000 0.429 208 D N 3.481 123.826 120.400 -0.093 0.000 2.408 208 D HA 0.433 5.075 4.640 0.002 0.000 0.243 208 D C -0.692 175.560 176.300 -0.080 0.000 1.075 208 D CA -0.610 53.331 54.000 -0.099 0.000 0.832 208 D CB 2.747 43.507 40.800 -0.068 0.000 1.162 208 D HN 0.346 nan 8.370 nan 0.000 0.515 209 K N 2.059 122.401 120.400 -0.097 0.000 2.483 209 K HA 0.173 4.494 4.320 0.002 0.000 0.256 209 K C -0.552 176.047 176.600 -0.001 0.000 0.961 209 K CA -0.692 55.568 56.287 -0.045 0.000 0.873 209 K CB 1.117 33.589 32.500 -0.047 0.000 1.107 209 K HN 0.201 nan 8.250 nan 0.000 0.432 210 R N 3.949 124.469 120.500 0.033 0.000 2.370 210 R HA 0.200 4.541 4.340 0.002 0.000 0.309 210 R C -0.900 175.470 176.300 0.117 0.000 1.059 210 R CA -0.201 55.946 56.100 0.078 0.000 0.981 210 R CB 0.340 30.674 30.300 0.058 0.000 0.972 210 R HN 0.381 nan 8.270 nan 0.000 0.437 211 V N 4.672 124.700 119.914 0.190 0.000 2.532 211 V HA 0.143 4.264 4.120 0.002 0.000 0.295 211 V C 0.575 176.788 176.094 0.198 0.000 1.041 211 V CA -0.773 61.651 62.300 0.208 0.000 0.926 211 V CB 1.562 33.561 31.823 0.293 0.000 0.992 211 V HN 0.869 nan 8.190 nan 0.000 0.457 212 E N 0.000 120.291 120.200 0.151 0.000 2.725 212 E HA 0.000 4.351 4.350 0.002 0.000 0.291 212 E CA 0.000 56.477 56.400 0.129 0.000 0.976 212 E CB 0.000 29.761 29.700 0.101 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440