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 3mlw_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKAGESLEI ScKGSGYTFT DHWIAWVRQV PGKGLEWMGM DATA SEQUENCE IPGDSDTRYS PSLQGRVTMS ADKTLSTAYL QLEASDTAMY YcARLHYSDF DATA SEQUENCE HMWGQGTTVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.067 176.000 0.111 0.000 1.003 1 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 1 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 2 V N -0.388 119.605 119.914 0.133 0.000 2.720 2 V HA 0.198 4.317 4.120 -0.002 0.000 0.307 2 V C -0.479 175.697 176.094 0.137 0.000 1.071 2 V CA 0.239 62.641 62.300 0.170 0.000 1.199 2 V CB 0.117 32.007 31.823 0.112 0.000 0.900 2 V HN 0.612 nan 8.190 nan 0.000 0.494 3 Q N 3.323 123.229 119.800 0.176 0.000 2.416 3 Q HA 0.679 5.018 4.340 -0.002 0.000 0.281 3 Q C -1.466 174.642 176.000 0.180 0.000 1.067 3 Q CA -0.892 54.995 55.803 0.140 0.000 0.809 3 Q CB 2.936 31.741 28.738 0.111 0.000 1.418 3 Q HN 0.799 nan 8.270 nan 0.000 0.411 4 L N 2.222 123.529 121.223 0.141 0.000 2.319 4 L HA 0.592 4.930 4.340 -0.002 0.000 0.281 4 L C -0.497 176.438 176.870 0.109 0.000 1.005 4 L CA -1.057 53.868 54.840 0.141 0.000 0.828 4 L CB 1.591 43.714 42.059 0.106 0.000 1.227 4 L HN 0.392 nan 8.230 nan 0.000 0.415 5 V N 1.117 121.087 119.914 0.093 0.000 2.513 5 V HA 0.567 4.685 4.120 -0.002 0.000 0.299 5 V C -0.425 175.718 176.094 0.082 0.000 1.035 5 V CA -0.451 61.898 62.300 0.083 0.000 0.889 5 V CB 1.717 33.580 31.823 0.066 0.000 0.988 5 V HN 0.835 nan 8.190 nan 0.000 0.440 6 Q N 2.966 122.828 119.800 0.103 0.000 2.248 6 Q HA 0.559 4.897 4.340 -0.002 0.000 0.263 6 Q C 0.236 176.301 176.000 0.108 0.000 1.007 6 Q CA -0.596 55.285 55.803 0.130 0.000 0.877 6 Q CB 2.105 30.950 28.738 0.178 0.000 1.315 6 Q HN 1.054 nan 8.270 nan 0.000 0.454 7 S N 0.036 115.802 115.700 0.110 0.000 2.587 7 S HA 0.321 4.790 4.470 -0.002 0.000 0.260 7 S C 0.590 175.237 174.600 0.079 0.000 1.353 7 S CA -0.438 57.813 58.200 0.085 0.000 0.995 7 S CB 0.391 63.641 63.200 0.084 0.000 0.912 7 S HN 0.710 nan 8.310 nan 0.000 0.568 8 G N -0.319 108.518 108.800 0.062 0.000 2.651 8 G HA2 0.510 4.469 3.960 -0.002 0.000 0.260 8 G HA3 0.510 4.469 3.960 -0.002 0.000 0.260 8 G C 0.177 175.108 174.900 0.052 0.000 1.216 8 G CA -0.554 44.579 45.100 0.055 0.000 0.913 8 G HN 1.254 nan 8.290 nan 0.000 0.535 9 A N -0.023 122.826 122.820 0.048 0.000 2.511 9 A HA 0.461 4.779 4.320 -0.002 0.000 0.242 9 A C 0.195 177.803 177.584 0.040 0.000 1.069 9 A CA 0.258 52.323 52.037 0.046 0.000 0.763 9 A CB 0.187 19.212 19.000 0.043 0.000 1.001 9 A HN 0.491 nan 8.150 nan 0.000 0.498 10 E N 1.680 121.905 120.200 0.041 0.000 2.218 10 E HA 0.432 4.780 4.350 -0.002 0.000 0.263 10 E C -1.375 175.247 176.600 0.037 0.000 0.879 10 E CA -0.509 55.909 56.400 0.031 0.000 0.762 10 E CB 1.873 31.582 29.700 0.016 0.000 1.166 10 E HN 0.315 nan 8.360 nan 0.000 0.415 11 V N 3.956 123.892 119.914 0.036 0.000 2.370 11 V HA 0.451 4.570 4.120 -0.002 0.000 0.283 11 V C 0.184 176.300 176.094 0.036 0.000 1.023 11 V CA -0.642 61.685 62.300 0.045 0.000 0.857 11 V CB 1.312 33.165 31.823 0.051 0.000 0.985 11 V HN 0.420 nan 8.190 nan 0.000 0.443 12 K N 2.993 123.415 120.400 0.037 0.000 2.439 12 K HA 0.687 5.006 4.320 -0.002 0.000 0.260 12 K C -1.093 175.521 176.600 0.023 0.000 1.032 12 K CA -1.211 55.088 56.287 0.021 0.000 0.882 12 K CB 2.461 34.962 32.500 0.002 0.000 1.420 12 K HN 0.376 nan 8.250 nan 0.000 0.455 13 K N 0.452 120.856 120.400 0.006 0.000 2.118 13 K HA 0.542 4.860 4.320 -0.002 0.000 0.254 13 K C -0.525 176.063 176.600 -0.021 0.000 0.961 13 K CA -0.484 55.798 56.287 -0.008 0.000 0.876 13 K CB 1.505 33.997 32.500 -0.013 0.000 1.077 13 K HN 0.737 nan 8.250 nan 0.000 0.440 14 A N 0.840 123.640 122.820 -0.033 0.000 2.520 14 A HA 0.413 4.732 4.320 -0.002 0.000 0.235 14 A C 1.254 178.816 177.584 -0.037 0.000 1.065 14 A CA 1.070 53.085 52.037 -0.038 0.000 0.764 14 A CB -0.828 18.143 19.000 -0.048 0.000 1.002 14 A HN 0.913 nan 8.150 nan 0.000 0.502 15 G N 1.005 109.783 108.800 -0.037 0.000 2.299 15 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.237 15 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.237 15 G C 0.250 175.129 174.900 -0.036 0.000 1.027 15 G CA 0.539 45.617 45.100 -0.036 0.000 0.619 15 G HN 0.902 nan 8.290 nan 0.000 0.513 16 E N 0.725 120.904 120.200 -0.034 0.000 2.392 16 E HA 0.513 4.862 4.350 -0.002 0.000 0.256 16 E C 0.306 176.878 176.600 -0.046 0.000 1.145 16 E CA 0.464 56.843 56.400 -0.035 0.000 0.929 16 E CB 0.998 30.681 29.700 -0.028 0.000 0.998 16 E HN 0.223 nan 8.360 nan 0.000 0.442 17 S N 0.819 116.490 115.700 -0.049 0.000 2.638 17 S HA 0.674 5.143 4.470 -0.002 0.000 0.298 17 S C -1.375 173.184 174.600 -0.067 0.000 1.111 17 S CA -0.697 57.466 58.200 -0.062 0.000 1.027 17 S CB 0.706 63.870 63.200 -0.059 0.000 1.064 17 S HN 0.326 nan 8.310 nan 0.000 0.525 18 L N 2.729 123.900 121.223 -0.088 0.000 2.591 18 L HA 0.638 4.976 4.340 -0.002 0.000 0.257 18 L C -1.979 174.819 176.870 -0.120 0.000 0.935 18 L CA -0.268 54.515 54.840 -0.095 0.000 0.873 18 L CB 2.048 44.045 42.059 -0.103 0.000 1.397 18 L HN 0.813 nan 8.230 nan 0.000 0.414 19 E N 3.818 123.961 120.200 -0.094 0.000 2.288 19 E HA 0.779 5.128 4.350 -0.002 0.000 0.268 19 E C -1.074 175.496 176.600 -0.050 0.000 0.885 19 E CA -0.584 55.767 56.400 -0.081 0.000 0.767 19 E CB 1.991 31.668 29.700 -0.038 0.000 1.220 19 E HN 0.628 nan 8.360 nan 0.000 0.427 20 I N -0.834 119.685 120.570 -0.084 0.000 2.608 20 I HA 0.754 4.923 4.170 -0.002 0.000 0.295 20 I C -0.484 175.673 176.117 0.067 0.000 1.049 20 I CA -1.069 60.214 61.300 -0.029 0.000 1.063 20 I CB 2.378 40.312 38.000 -0.110 0.000 1.248 20 I HN 0.599 nan 8.210 nan 0.000 0.424 21 S N 3.830 119.612 115.700 0.135 0.000 2.578 21 S HA 0.728 5.197 4.470 -0.002 0.000 0.301 21 S C -0.702 173.989 174.600 0.152 0.000 1.091 21 S CA -0.685 57.537 58.200 0.035 0.000 1.032 21 S CB 1.799 64.988 63.200 -0.018 0.000 1.064 21 S HN 0.983 nan 8.310 nan 0.000 0.508 22 c N 3.173 121.816 118.600 0.073 0.000 2.478 22 c HA 0.617 5.186 4.570 -0.002 0.000 0.334 22 c C -0.639 173.447 174.090 -0.006 0.000 1.106 22 c CA -0.550 55.828 56.329 0.081 0.000 1.363 22 c CB -0.198 42.328 42.510 0.026 0.000 1.941 22 c HN 1.050 nan 8.230 nan 0.000 0.436 23 K N 3.844 124.226 120.400 -0.031 0.000 2.213 23 K HA 0.592 4.910 4.320 -0.002 0.000 0.270 23 K C 0.210 176.811 176.600 0.002 0.000 1.002 23 K CA -0.130 56.082 56.287 -0.126 0.000 0.868 23 K CB 1.261 33.680 32.500 -0.135 0.000 1.093 23 K HN 0.925 nan 8.250 nan 0.000 0.454 24 G N 2.587 111.385 108.800 -0.003 0.000 2.468 24 G HA2 0.214 4.173 3.960 -0.002 0.000 0.320 24 G HA3 0.214 4.173 3.960 -0.002 0.000 0.320 24 G C -0.269 174.657 174.900 0.043 0.000 1.137 24 G CA -0.476 44.807 45.100 0.304 0.000 0.984 24 G HN 0.625 nan 8.290 nan 0.000 0.462 25 S N 1.271 117.028 115.700 0.095 0.000 2.730 25 S HA 0.733 5.201 4.470 -0.002 0.000 0.284 25 S C 1.213 175.921 174.600 0.180 0.000 1.153 25 S CA 0.041 58.271 58.200 0.049 0.000 0.995 25 S CB 1.630 64.854 63.200 0.041 0.000 1.058 25 S HN 2.045 nan 8.310 nan 0.000 0.552 26 G N -0.224 108.656 108.800 0.133 0.000 2.153 26 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.252 26 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.252 26 G C -0.267 174.828 174.900 0.325 0.000 0.994 26 G CA 0.866 46.085 45.100 0.199 0.000 0.698 26 G HN 1.997 nan 8.290 nan 0.000 0.521 27 Y N -3.889 116.468 120.300 0.094 0.000 2.774 27 Y HA 0.574 5.124 4.550 -0.001 0.000 0.346 27 Y C -0.145 175.819 175.900 0.107 0.000 1.222 27 Y CA -0.843 57.312 58.100 0.093 0.000 1.088 27 Y CB 0.142 38.663 38.460 0.100 0.000 1.354 27 Y HN 0.238 nan 8.280 nan 0.000 0.455 28 T N 3.522 118.118 114.554 0.070 0.000 2.775 28 T HA 0.098 4.447 4.350 -0.002 0.000 0.287 28 T C 0.479 175.101 174.700 -0.132 0.000 0.909 28 T CA -0.008 62.065 62.100 -0.044 0.000 1.081 28 T CB -0.155 68.719 68.868 0.010 0.000 0.891 28 T HN 0.603 nan 8.240 nan 0.000 0.544 29 F N 3.525 123.191 119.950 -0.473 0.000 2.095 29 F HA -0.171 4.354 4.527 -0.002 0.000 0.298 29 F C 2.569 178.289 175.800 -0.133 0.000 1.104 29 F CA 1.664 59.425 58.000 -0.398 0.000 1.232 29 F CB -0.708 38.093 39.000 -0.332 0.000 0.987 29 F HN 0.494 nan 8.300 nan 0.000 0.475 30 T N -0.192 114.368 114.554 0.011 0.000 2.836 30 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 30 T C 1.357 175.940 174.700 -0.196 0.000 1.080 30 T CA 1.749 63.807 62.100 -0.070 0.000 1.128 30 T CB -0.365 68.473 68.868 -0.050 0.000 0.839 30 T HN 0.326 nan 8.240 nan 0.000 0.507 31 D N -0.473 119.787 120.400 -0.233 0.000 2.305 31 D HA 0.079 4.718 4.640 -0.002 0.000 0.206 31 D C 0.423 176.326 176.300 -0.662 0.000 0.974 31 D CA 0.687 54.421 54.000 -0.444 0.000 0.871 31 D CB 0.232 40.722 40.800 -0.516 0.000 0.947 31 D HN 0.509 nan 8.370 nan 0.000 0.516 32 H N -1.883 117.086 119.070 -0.167 0.000 2.717 32 H HA 0.240 4.795 4.556 -0.002 0.000 0.366 32 H C -0.778 174.459 175.328 -0.152 0.000 1.132 32 H CA -1.001 54.971 56.048 -0.128 0.000 1.180 32 H CB 0.934 30.670 29.762 -0.044 0.000 1.678 32 H HN -0.137 nan 8.280 nan 0.000 0.537 33 W N 3.043 124.383 121.300 0.065 0.000 2.257 33 W HA 0.090 4.749 4.660 -0.001 0.000 0.337 33 W C -0.280 176.249 176.519 0.016 0.000 1.321 33 W CA 0.048 57.414 57.345 0.035 0.000 1.267 33 W CB 0.272 29.778 29.460 0.077 0.000 1.187 33 W HN 0.257 nan 8.180 nan 0.000 0.565 34 I N 3.280 123.988 120.570 0.229 0.000 2.378 34 I HA 0.473 4.642 4.170 -0.002 0.000 0.291 34 I C 0.261 176.430 176.117 0.087 0.000 0.992 34 I CA -1.238 60.097 61.300 0.057 0.000 1.154 34 I CB 0.572 38.524 38.000 -0.080 0.000 1.315 34 I HN 0.474 nan 8.210 nan 0.000 0.448 35 A N 6.044 128.841 122.820 -0.039 0.000 2.320 35 A HA 0.716 5.035 4.320 -0.002 0.000 0.334 35 A C -1.694 175.660 177.584 -0.383 0.000 1.147 35 A CA -0.471 51.528 52.037 -0.063 0.000 0.820 35 A CB 0.713 19.684 19.000 -0.048 0.000 1.218 35 A HN 0.694 nan 8.150 nan 0.000 0.482 36 W N 1.536 122.786 121.300 -0.084 0.000 2.417 36 W HA 0.539 5.197 4.660 -0.003 0.000 0.315 36 W C -0.749 175.744 176.519 -0.044 0.000 1.045 36 W CA -0.414 56.907 57.345 -0.040 0.000 1.221 36 W CB 2.060 31.519 29.460 -0.003 0.000 1.309 36 W HN 0.449 nan 8.180 nan 0.000 0.453 37 V N 4.475 124.560 119.914 0.285 0.000 2.459 37 V HA 0.502 4.621 4.120 -0.002 0.000 0.295 37 V C -0.029 176.259 176.094 0.324 0.000 1.029 37 V CA -1.244 61.225 62.300 0.281 0.000 0.874 37 V CB 1.475 33.486 31.823 0.313 0.000 0.985 37 V HN 0.499 nan 8.190 nan 0.000 0.438 38 R N 3.618 124.229 120.500 0.185 0.000 2.532 38 R HA 0.653 4.992 4.340 -0.002 0.000 0.295 38 R C -0.776 175.483 176.300 -0.067 0.000 0.968 38 R CA -0.502 55.553 56.100 -0.076 0.000 0.916 38 R CB 1.384 31.674 30.300 -0.017 0.000 1.124 38 R HN 0.818 nan 8.270 nan 0.000 0.463 39 Q N 3.887 123.556 119.800 -0.219 0.000 2.334 39 Q HA 0.230 4.568 4.340 -0.002 0.000 0.249 39 Q C -1.687 174.235 176.000 -0.130 0.000 0.909 39 Q CA -0.690 55.065 55.803 -0.081 0.000 0.823 39 Q CB 2.123 30.905 28.738 0.073 0.000 1.353 39 Q HN 0.485 nan 8.270 nan 0.000 0.433 40 V N 5.273 125.138 119.914 -0.082 0.000 2.530 40 V HA 0.268 4.387 4.120 -0.002 0.000 0.282 40 V C -2.012 174.068 176.094 -0.023 0.000 1.048 40 V CA -1.396 60.868 62.300 -0.060 0.000 0.997 40 V CB 0.728 32.530 31.823 -0.035 0.000 0.987 40 V HN 0.754 nan 8.190 nan 0.000 0.477 41 P HA -0.032 nan 4.420 nan 0.000 0.255 41 P C 0.849 178.159 177.300 0.017 0.000 1.141 41 P CA 1.644 64.750 63.100 0.010 0.000 0.767 41 P CB -0.132 31.581 31.700 0.021 0.000 0.726 42 G N 2.008 110.821 108.800 0.021 0.000 2.295 42 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.287 42 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.287 42 G C 0.001 174.912 174.900 0.018 0.000 1.055 42 G CA 0.092 45.206 45.100 0.022 0.000 0.922 42 G HN 0.567 nan 8.290 nan 0.000 0.503 43 K N -1.332 119.078 120.400 0.017 0.000 2.283 43 K HA 0.688 5.007 4.320 -0.002 0.000 0.257 43 K C 1.076 177.690 176.600 0.023 0.000 1.066 43 K CA -0.554 55.743 56.287 0.017 0.000 0.891 43 K CB 1.237 33.745 32.500 0.012 0.000 1.438 43 K HN 0.289 nan 8.250 nan 0.000 0.464 44 G N 0.369 109.185 108.800 0.027 0.000 2.516 44 G HA2 0.373 4.331 3.960 -0.002 0.000 0.276 44 G HA3 0.373 4.331 3.960 -0.002 0.000 0.276 44 G C -0.653 174.281 174.900 0.055 0.000 1.390 44 G CA -0.604 44.517 45.100 0.036 0.000 1.050 44 G HN 0.290 nan 8.290 nan 0.000 0.519 45 L N 0.155 121.421 121.223 0.072 0.000 2.295 45 L HA 0.395 4.734 4.340 -0.002 0.000 0.285 45 L C 0.109 177.061 176.870 0.137 0.000 1.035 45 L CA -0.266 54.643 54.840 0.116 0.000 0.806 45 L CB 1.606 43.736 42.059 0.119 0.000 1.214 45 L HN 0.434 nan 8.230 nan 0.000 0.426 46 E N 2.184 122.477 120.200 0.154 0.000 2.158 46 E HA 0.112 4.461 4.350 -0.002 0.000 0.271 46 E C -1.532 175.215 176.600 0.246 0.000 0.911 46 E CA -0.741 55.766 56.400 0.178 0.000 0.767 46 E CB 2.063 31.837 29.700 0.123 0.000 1.120 46 E HN 0.425 nan 8.360 nan 0.000 0.405 47 W N 5.642 126.994 121.300 0.087 0.000 2.388 47 W HA 0.124 4.783 4.660 -0.002 0.000 0.308 47 W C 0.446 177.039 176.519 0.124 0.000 1.263 47 W CA 0.035 57.431 57.345 0.085 0.000 1.286 47 W CB 0.442 29.940 29.460 0.064 0.000 1.294 47 W HN 0.657 nan 8.180 nan 0.000 0.493 48 M N 4.870 124.264 119.600 -0.344 0.000 2.435 48 M HA 0.266 4.744 4.480 -0.002 0.000 0.265 48 M C 1.187 177.065 176.300 -0.704 0.000 1.104 48 M CA 1.291 56.398 55.300 -0.322 0.000 1.140 48 M CB -0.097 32.470 32.600 -0.055 0.000 1.372 48 M HN 0.625 nan 8.290 nan 0.000 0.456 49 G N 1.129 109.077 108.800 -1.420 0.000 2.340 49 G HA2 0.282 4.241 3.960 -0.002 0.000 0.282 49 G HA3 0.282 4.241 3.960 -0.002 0.000 0.282 49 G C -1.572 173.120 174.900 -0.347 0.000 1.312 49 G CA -0.598 43.810 45.100 -1.152 0.000 0.942 49 G HN 0.282 nan 8.290 nan 0.000 0.495 50 M N -1.034 118.594 119.600 0.047 0.000 2.490 50 M HA 0.705 5.183 4.480 -0.002 0.000 0.286 50 M C -0.447 176.101 176.300 0.413 0.000 1.185 50 M CA -0.983 54.502 55.300 0.308 0.000 0.912 50 M CB 1.630 34.492 32.600 0.437 0.000 1.744 50 M HN 0.964 nan 8.290 nan 0.000 0.494 51 I N -0.923 119.907 120.570 0.433 0.000 4.701 51 I HA 0.879 5.047 4.170 -0.002 0.000 0.198 51 I C -2.282 173.938 176.117 0.170 0.000 1.312 51 I CA -1.478 60.018 61.300 0.327 0.000 1.480 51 I CB 0.682 38.809 38.000 0.210 0.000 1.461 51 I HN 0.638 nan 8.210 nan 0.000 0.513 52 P HA 0.282 nan 4.420 nan 0.000 0.370 52 P C -0.353 176.901 177.300 -0.076 0.000 1.303 52 P CA -0.117 62.942 63.100 -0.068 0.000 1.322 52 P CB 1.311 33.025 31.700 0.023 0.000 2.388 53 G N 0.808 109.531 108.800 -0.127 0.000 3.193 53 G HA2 0.152 4.110 3.960 -0.002 0.000 0.183 53 G HA3 0.152 4.110 3.960 -0.002 0.000 0.183 53 G C 0.134 174.980 174.900 -0.090 0.000 1.254 53 G CA 0.000 45.035 45.100 -0.109 0.000 0.898 53 G HN 0.335 nan 8.290 nan 0.000 0.816 54 D N -1.517 118.824 120.400 -0.099 0.000 2.619 54 D HA 0.107 4.746 4.640 -0.002 0.000 0.300 54 D C 0.689 176.960 176.300 -0.047 0.000 1.502 54 D CA 0.558 54.519 54.000 -0.065 0.000 0.865 54 D CB -0.597 40.159 40.800 -0.074 0.000 1.343 54 D HN 0.059 nan 8.370 nan 0.000 0.447 55 S N 0.268 115.938 115.700 -0.050 0.000 3.533 55 S HA -0.226 4.243 4.470 -0.002 0.000 0.347 55 S C -0.097 174.507 174.600 0.006 0.000 1.101 55 S CA 0.758 58.958 58.200 -0.001 0.000 1.009 55 S CB -1.468 61.753 63.200 0.036 0.000 0.916 55 S HN 0.569 nan 8.310 nan 0.000 0.496 56 D N 1.709 122.090 120.400 -0.031 0.000 2.389 56 D HA 0.448 5.087 4.640 -0.002 0.000 0.247 56 D C 0.496 176.862 176.300 0.109 0.000 1.128 56 D CA 1.106 55.126 54.000 0.033 0.000 0.884 56 D CB 1.149 41.974 40.800 0.041 0.000 1.194 56 D HN 0.538 nan 8.370 nan 0.000 0.441 57 T N 0.755 115.340 114.554 0.051 0.000 2.907 57 T HA 0.654 5.003 4.350 -0.002 0.000 0.292 57 T C -0.243 174.358 174.700 -0.164 0.000 1.043 57 T CA -1.140 60.907 62.100 -0.090 0.000 1.003 57 T CB 1.996 70.576 68.868 -0.480 0.000 1.084 57 T HN 0.405 nan 8.240 nan 0.000 0.483 58 R N 1.349 121.727 120.500 -0.202 0.000 2.502 58 R HA 0.508 4.846 4.340 -0.002 0.000 0.298 58 R C -1.872 174.318 176.300 -0.184 0.000 1.018 58 R CA -0.702 55.317 56.100 -0.135 0.000 0.899 58 R CB 0.999 31.335 30.300 0.060 0.000 1.181 58 R HN 0.698 nan 8.270 nan 0.000 0.444 59 Y N 1.352 121.664 120.300 0.019 0.000 2.387 59 Y HA 0.312 4.860 4.550 -0.003 0.000 0.336 59 Y C 0.741 176.598 175.900 -0.071 0.000 1.067 59 Y CA -0.721 57.316 58.100 -0.105 0.000 1.114 59 Y CB 2.051 40.483 38.460 -0.047 0.000 1.208 59 Y HN 0.539 nan 8.280 nan 0.000 0.458 60 S N 3.656 119.334 115.700 -0.037 0.000 2.558 60 S HA 0.001 4.470 4.470 -0.002 0.000 0.293 60 S C -1.522 173.164 174.600 0.144 0.000 1.292 60 S CA -0.916 57.353 58.200 0.116 0.000 1.063 60 S CB 0.429 63.660 63.200 0.051 0.000 0.831 60 S HN 0.490 nan 8.310 nan 0.000 0.499 61 P HA -0.079 nan 4.420 nan 0.000 0.218 61 P C 1.137 178.486 177.300 0.081 0.000 1.148 61 P CA 1.143 64.315 63.100 0.119 0.000 0.822 61 P CB -0.100 31.667 31.700 0.112 0.000 0.784 62 S N -1.549 114.198 115.700 0.078 0.000 2.754 62 S HA 0.091 4.560 4.470 -0.002 0.000 0.223 62 S C 0.459 175.071 174.600 0.020 0.000 0.951 62 S CA -0.264 57.966 58.200 0.050 0.000 0.954 62 S CB -1.308 61.928 63.200 0.060 0.000 0.780 62 S HN -0.025 nan 8.310 nan 0.000 0.509 63 L N 1.197 122.421 121.223 0.001 0.000 2.360 63 L HA 0.529 4.867 4.340 -0.002 0.000 0.271 63 L C 0.342 177.181 176.870 -0.053 0.000 1.057 63 L CA -0.699 54.107 54.840 -0.056 0.000 0.803 63 L CB 1.330 43.304 42.059 -0.143 0.000 1.207 63 L HN 0.281 nan 8.230 nan 0.000 0.445 64 Q N 0.001 119.758 119.800 -0.071 0.000 2.195 64 Q HA 0.301 4.639 4.340 -0.002 0.000 0.250 64 Q C 1.095 177.033 176.000 -0.103 0.000 0.988 64 Q CA -0.191 55.576 55.803 -0.060 0.000 0.911 64 Q CB 1.736 30.447 28.738 -0.044 0.000 1.258 64 Q HN 0.774 nan 8.270 nan 0.000 0.475 65 G N 0.843 109.597 108.800 -0.076 0.000 2.621 65 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.215 65 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.215 65 G C 0.889 175.722 174.900 -0.113 0.000 1.127 65 G CA 1.055 46.102 45.100 -0.088 0.000 0.747 65 G HN 0.701 nan 8.290 nan 0.000 0.561 66 R N -0.936 119.494 120.500 -0.117 0.000 2.200 66 R HA 0.263 4.601 4.340 -0.002 0.000 0.208 66 R C 0.492 176.701 176.300 -0.152 0.000 1.033 66 R CA 0.246 56.279 56.100 -0.113 0.000 1.000 66 R CB -0.024 30.224 30.300 -0.087 0.000 0.906 66 R HN 0.244 nan 8.270 nan 0.000 0.462 67 V N 1.914 121.700 119.914 -0.214 0.000 2.531 67 V HA 0.481 4.600 4.120 -0.002 0.000 0.301 67 V C -0.736 175.114 176.094 -0.406 0.000 1.034 67 V CA -0.255 61.886 62.300 -0.266 0.000 0.865 67 V CB 1.931 33.612 31.823 -0.237 0.000 0.995 67 V HN 0.492 nan 8.190 nan 0.000 0.424 68 T N 3.985 118.348 114.554 -0.319 0.000 2.831 68 T HA 0.788 5.136 4.350 -0.002 0.000 0.287 68 T C -0.644 174.009 174.700 -0.078 0.000 1.070 68 T CA -0.963 60.975 62.100 -0.270 0.000 1.010 68 T CB 2.030 70.843 68.868 -0.092 0.000 1.264 68 T HN 0.641 nan 8.240 nan 0.000 0.532 69 M N 1.814 121.522 119.600 0.180 0.000 2.457 69 M HA 0.616 5.094 4.480 -0.002 0.000 0.300 69 M C -0.678 175.760 176.300 0.230 0.000 1.141 69 M CA -0.607 54.821 55.300 0.213 0.000 0.901 69 M CB 2.613 35.438 32.600 0.375 0.000 1.687 69 M HN 1.027 nan 8.290 nan 0.000 0.449 70 S N 1.489 117.339 115.700 0.249 0.000 2.627 70 S HA 0.987 5.455 4.470 -0.002 0.000 0.283 70 S C -1.382 173.436 174.600 0.363 0.000 1.127 70 S CA -0.822 57.529 58.200 0.252 0.000 0.863 70 S CB 2.342 65.642 63.200 0.167 0.000 1.121 70 S HN 0.921 nan 8.310 nan 0.000 0.479 71 A N 1.154 124.155 122.820 0.303 0.000 2.442 71 A HA 0.626 4.944 4.320 -0.002 0.000 0.284 71 A C -1.526 176.210 177.584 0.254 0.000 1.058 71 A CA -0.531 51.697 52.037 0.318 0.000 0.738 71 A CB 1.317 20.474 19.000 0.261 0.000 1.242 71 A HN 0.787 nan 8.150 nan 0.000 0.421 72 D N 2.360 122.928 120.400 0.280 0.000 2.380 72 D HA 0.305 4.943 4.640 -0.002 0.000 0.230 72 D C 1.015 177.367 176.300 0.087 0.000 1.154 72 D CA -0.071 54.032 54.000 0.171 0.000 0.859 72 D CB 1.014 41.938 40.800 0.207 0.000 1.045 72 D HN 0.483 nan 8.370 nan 0.000 0.495 73 K N 1.218 121.664 120.400 0.077 0.000 2.074 73 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 73 K C 1.744 178.341 176.600 -0.005 0.000 1.048 73 K CA 1.682 57.999 56.287 0.050 0.000 0.926 73 K CB 0.043 32.564 32.500 0.035 0.000 0.713 73 K HN 0.405 nan 8.250 nan 0.000 0.444 74 T N 1.224 115.776 114.554 -0.004 0.000 2.622 74 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 74 T C 1.347 176.013 174.700 -0.056 0.000 1.047 74 T CA 1.154 63.240 62.100 -0.022 0.000 1.159 74 T CB -0.107 68.757 68.868 -0.008 0.000 0.863 74 T HN -0.003 nan 8.240 nan 0.000 0.422 75 L N 1.277 122.465 121.223 -0.058 0.000 2.611 75 L HA 0.360 4.699 4.340 -0.002 0.000 0.229 75 L C 0.974 177.688 176.870 -0.260 0.000 1.137 75 L CA 0.334 55.115 54.840 -0.098 0.000 0.901 75 L CB -0.980 41.071 42.059 -0.013 0.000 1.098 75 L HN 0.135 nan 8.230 nan 0.000 0.456 76 S N 0.089 115.571 115.700 -0.365 0.000 3.477 76 S HA -0.179 4.289 4.470 -0.002 0.000 0.371 76 S C 0.447 174.135 174.600 -1.521 0.000 0.965 76 S CA 0.973 58.630 58.200 -0.906 0.000 1.239 76 S CB -1.225 61.571 63.200 -0.673 0.000 0.918 76 S HN 0.557 nan 8.310 nan 0.000 0.498 77 T N 1.037 115.052 114.554 -0.898 0.000 2.912 77 T HA 0.721 5.070 4.350 -0.002 0.000 0.299 77 T C -0.207 174.360 174.700 -0.223 0.000 1.052 77 T CA 0.007 61.757 62.100 -0.584 0.000 0.996 77 T CB 1.970 70.573 68.868 -0.442 0.000 1.070 77 T HN 0.488 nan 8.240 nan 0.000 0.465 78 A N 2.140 124.944 122.820 -0.027 0.000 2.325 78 A HA 0.857 5.176 4.320 -0.002 0.000 0.333 78 A C -1.604 175.958 177.584 -0.036 0.000 1.155 78 A CA -0.591 51.542 52.037 0.160 0.000 0.814 78 A CB 0.627 19.872 19.000 0.408 0.000 1.206 78 A HN 0.804 nan 8.150 nan 0.000 0.482 79 Y N 0.343 120.856 120.300 0.355 0.000 2.485 79 Y HA 0.607 5.156 4.550 -0.002 0.000 0.345 79 Y C -0.346 175.479 175.900 -0.126 0.000 0.998 79 Y CA -0.797 57.380 58.100 0.128 0.000 1.059 79 Y CB 2.122 40.605 38.460 0.039 0.000 1.234 79 Y HN 0.599 nan 8.280 nan 0.000 0.461 80 L N 3.014 124.005 121.223 -0.388 0.000 2.346 80 L HA 0.557 4.896 4.340 -0.002 0.000 0.276 80 L C -1.252 175.378 176.870 -0.400 0.000 1.006 80 L CA -0.595 53.813 54.840 -0.720 0.000 0.817 80 L CB 1.733 42.866 42.059 -1.543 0.000 1.272 80 L HN 0.667 nan 8.230 nan 0.000 0.421 81 Q N 5.861 125.475 119.800 -0.310 0.000 2.274 81 Q HA 0.691 5.029 4.340 -0.002 0.000 0.268 81 Q C -1.733 174.140 176.000 -0.213 0.000 1.015 81 Q CA -0.514 55.163 55.803 -0.210 0.000 0.775 81 Q CB 2.619 31.279 28.738 -0.132 0.000 1.256 81 Q HN 0.579 nan 8.270 nan 0.000 0.442 82 L N 1.277 122.466 121.223 -0.056 0.000 2.445 82 L HA 0.497 4.836 4.340 -0.002 0.000 0.262 82 L C -0.411 176.435 176.870 -0.040 0.000 0.974 82 L CA -0.833 53.977 54.840 -0.050 0.000 0.822 82 L CB 2.387 44.419 42.059 -0.044 0.000 1.339 82 L HN 0.449 nan 8.230 nan 0.000 0.409 83 E N 0.521 120.701 120.200 -0.033 0.000 2.239 83 E HA 0.434 4.782 4.350 -0.002 0.000 0.261 83 E C 0.406 176.996 176.600 -0.017 0.000 1.016 83 E CA -0.206 56.178 56.400 -0.027 0.000 0.882 83 E CB 1.989 31.674 29.700 -0.025 0.000 1.190 83 E HN 0.687 nan 8.360 nan 0.000 0.415 84 A N 0.950 123.757 122.820 -0.022 0.000 1.969 84 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 84 A C 1.957 179.540 177.584 -0.002 0.000 1.169 84 A CA 1.921 53.948 52.037 -0.016 0.000 0.635 84 A CB -0.557 18.420 19.000 -0.037 0.000 0.810 84 A HN 0.537 nan 8.150 nan 0.000 0.445 85 S N 0.035 115.732 115.700 -0.005 0.000 2.537 85 S HA -0.121 4.348 4.470 -0.002 0.000 0.240 85 S C 0.788 175.406 174.600 0.031 0.000 0.981 85 S CA 1.166 59.368 58.200 0.003 0.000 0.948 85 S CB -0.407 62.791 63.200 -0.003 0.000 0.759 85 S HN 0.522 nan 8.310 nan 0.000 0.531 86 D N 1.779 122.207 120.400 0.047 0.000 2.363 86 D HA 0.042 4.681 4.640 -0.002 0.000 0.226 86 D C 0.023 176.427 176.300 0.173 0.000 1.020 86 D CA 0.463 54.533 54.000 0.116 0.000 0.892 86 D CB -0.315 40.523 40.800 0.063 0.000 0.900 86 D HN 0.371 nan 8.370 nan 0.000 0.531 87 T N 1.420 116.028 114.554 0.091 0.000 2.867 87 T HA 0.420 4.769 4.350 -0.002 0.000 0.297 87 T C 0.278 174.992 174.700 0.024 0.000 0.989 87 T CA 0.032 62.180 62.100 0.080 0.000 1.159 87 T CB 0.930 69.827 68.868 0.048 0.000 0.928 87 T HN 0.167 nan 8.240 nan 0.000 0.538 88 A N 3.839 126.656 122.820 -0.006 0.000 2.522 88 A HA 0.568 4.886 4.320 -0.002 0.000 0.291 88 A C -1.081 176.358 177.584 -0.241 0.000 1.039 88 A CA -0.882 51.015 52.037 -0.233 0.000 0.643 88 A CB 0.966 19.606 19.000 -0.599 0.000 1.310 88 A HN 0.650 nan 8.150 nan 0.000 0.436 89 M N 1.345 120.767 119.600 -0.297 0.000 2.144 89 M HA 0.392 4.870 4.480 -0.002 0.000 0.356 89 M C -1.598 174.387 176.300 -0.525 0.000 1.217 89 M CA 0.124 55.235 55.300 -0.315 0.000 1.087 89 M CB 0.423 32.841 32.600 -0.304 0.000 1.609 89 M HN 0.655 nan 8.290 nan 0.000 0.467 90 Y N 3.032 123.204 120.300 -0.214 0.000 2.331 90 Y HA 0.351 4.900 4.550 -0.002 0.000 0.338 90 Y C -0.867 174.976 175.900 -0.095 0.000 0.992 90 Y CA -0.416 57.656 58.100 -0.046 0.000 1.121 90 Y CB 0.907 39.424 38.460 0.095 0.000 1.184 90 Y HN 0.421 nan 8.280 nan 0.000 0.469 91 Y N 1.777 122.311 120.300 0.389 0.000 2.330 91 Y HA 0.390 4.939 4.550 -0.002 0.000 0.336 91 Y C 0.225 176.146 175.900 0.035 0.000 1.036 91 Y CA -1.084 57.189 58.100 0.288 0.000 1.125 91 Y CB 1.162 39.877 38.460 0.425 0.000 1.194 91 Y HN 0.615 nan 8.280 nan 0.000 0.469 92 c N 3.379 121.960 118.600 -0.032 0.000 2.463 92 c HA 0.911 5.479 4.570 -0.002 0.000 0.380 92 c C -0.068 173.735 174.090 -0.479 0.000 1.264 92 c CA -0.224 55.767 56.329 -0.563 0.000 2.161 92 c CB -1.128 41.081 42.510 -0.502 0.000 2.515 92 c HN 0.895 nan 8.230 nan 0.000 0.565 93 A N 5.133 127.556 122.820 -0.660 0.000 2.517 93 A HA 0.785 5.104 4.320 -0.002 0.000 0.297 93 A C -0.874 176.532 177.584 -0.298 0.000 1.050 93 A CA -0.776 50.803 52.037 -0.763 0.000 0.694 93 A CB 1.048 19.060 19.000 -1.647 0.000 1.277 93 A HN 1.020 nan 8.150 nan 0.000 0.400 94 R N 0.953 121.373 120.500 -0.132 0.000 2.532 94 R HA 0.744 5.083 4.340 -0.002 0.000 0.295 94 R C -1.096 175.258 176.300 0.090 0.000 0.968 94 R CA -0.643 55.471 56.100 0.024 0.000 0.916 94 R CB 1.087 31.354 30.300 -0.054 0.000 1.124 94 R HN 0.465 nan 8.270 nan 0.000 0.463 95 L N 3.595 124.857 121.223 0.066 0.000 2.358 95 L HA 0.328 4.666 4.340 -0.002 0.000 0.274 95 L C -1.439 175.393 176.870 -0.064 0.000 1.136 95 L CA 0.298 55.050 54.840 -0.146 0.000 0.970 95 L CB -0.702 41.292 42.059 -0.108 0.000 1.314 95 L HN 0.866 nan 8.230 nan 0.000 0.427 96 H N 2.457 121.396 119.070 -0.217 0.000 3.139 96 H HA 0.395 4.950 4.556 -0.002 0.000 0.325 96 H C -2.290 173.022 175.328 -0.028 0.000 1.146 96 H CA -0.714 55.176 56.048 -0.263 0.000 1.351 96 H CB 0.657 30.003 29.762 -0.693 0.000 2.005 96 H HN 0.257 nan 8.280 nan 0.000 0.517 97 Y N 2.693 122.502 120.300 -0.817 0.000 2.544 97 Y HA 0.629 5.178 4.550 -0.002 0.000 0.342 97 Y C -1.508 173.961 175.900 -0.718 0.000 1.062 97 Y CA -0.521 57.162 58.100 -0.695 0.000 1.023 97 Y CB 2.501 40.734 38.460 -0.379 0.000 1.308 97 Y HN 0.637 nan 8.280 nan 0.000 0.457 98 S N 3.377 118.271 115.700 -1.343 0.000 2.736 98 S HA 0.219 4.688 4.470 -0.002 0.000 0.285 98 S C -1.132 172.852 174.600 -1.027 0.000 1.163 98 S CA -0.736 56.929 58.200 -0.891 0.000 1.025 98 S CB 0.274 63.227 63.200 -0.411 0.000 1.030 98 S HN 0.715 nan 8.310 nan 0.000 0.486 99 D N 3.118 123.055 120.400 -0.771 0.000 2.644 99 D HA 0.001 4.639 4.640 -0.002 0.000 0.252 99 D C -0.044 176.119 176.300 -0.229 0.000 1.254 99 D CA -0.374 53.372 54.000 -0.424 0.000 0.884 99 D CB -0.973 39.728 40.800 -0.166 0.000 1.034 99 D HN 0.385 nan 8.370 nan 0.000 0.473 100 F N 1.430 121.404 119.950 0.041 0.000 2.238 100 F HA -0.057 4.469 4.527 -0.003 0.000 0.277 100 F C 1.726 177.648 175.800 0.204 0.000 1.201 100 F CA 0.302 58.323 58.000 0.034 0.000 0.845 100 F CB -0.699 38.311 39.000 0.016 0.000 1.117 100 F HN 0.265 nan 8.300 nan 0.000 0.567 101 H N 1.282 120.452 119.070 0.168 0.000 2.384 101 H HA 0.122 4.676 4.556 -0.002 0.000 0.300 101 H C 0.779 176.267 175.328 0.266 0.000 1.057 101 H CA 0.999 57.132 56.048 0.140 0.000 1.370 101 H CB 0.215 29.991 29.762 0.023 0.000 1.417 101 H HN 0.301 nan 8.280 nan 0.000 0.527 102 M N 0.765 120.368 119.600 0.004 0.000 2.157 102 M HA 0.238 4.716 4.480 -0.002 0.000 0.354 102 M C -1.708 174.575 176.300 -0.028 0.000 1.170 102 M CA -0.077 55.188 55.300 -0.060 0.000 1.060 102 M CB 0.730 33.276 32.600 -0.090 0.000 1.615 102 M HN 0.241 nan 8.290 nan 0.000 0.460 103 W N 2.371 123.614 121.300 -0.094 0.000 2.844 103 W HA 0.723 5.382 4.660 -0.002 0.000 0.340 103 W C 0.405 176.921 176.519 -0.006 0.000 1.093 103 W CA -0.866 56.446 57.345 -0.056 0.000 1.212 103 W CB 1.419 30.816 29.460 -0.106 0.000 1.422 103 W HN 0.781 nan 8.180 nan 0.000 0.515 104 G N 1.599 110.536 108.800 0.228 0.000 2.634 104 G HA2 0.194 4.153 3.960 -0.002 0.000 0.255 104 G HA3 0.194 4.153 3.960 -0.002 0.000 0.255 104 G C 0.742 175.830 174.900 0.313 0.000 1.205 104 G CA -0.360 44.867 45.100 0.213 0.000 0.884 104 G HN 0.543 nan 8.290 nan 0.000 0.549 105 Q N 0.095 120.039 119.800 0.239 0.000 2.369 105 Q HA 0.196 4.535 4.340 -0.002 0.000 0.206 105 Q C 0.856 177.048 176.000 0.319 0.000 0.963 105 Q CA 1.047 56.996 55.803 0.243 0.000 0.894 105 Q CB -0.364 28.467 28.738 0.155 0.000 0.965 105 Q HN 1.846 nan 8.270 nan 0.000 0.475 106 G N 0.177 109.148 108.800 0.285 0.000 2.712 106 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.686 106 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.686 106 G C -0.934 173.995 174.900 0.048 0.000 1.181 106 G CA -0.305 44.833 45.100 0.062 0.000 0.762 106 G HN 0.211 nan 8.290 nan 0.000 0.641 107 T N 0.996 115.572 114.554 0.035 0.000 2.812 107 T HA 0.629 4.977 4.350 -0.002 0.000 0.282 107 T C 0.387 175.132 174.700 0.075 0.000 0.990 107 T CA 0.279 62.431 62.100 0.087 0.000 0.960 107 T CB 1.734 70.688 68.868 0.143 0.000 0.948 107 T HN 1.185 nan 8.240 nan 0.000 0.438 108 T N 2.741 117.330 114.554 0.057 0.000 2.780 108 T HA 0.529 4.878 4.350 -0.002 0.000 0.294 108 T C -0.605 174.148 174.700 0.088 0.000 0.949 108 T CA -0.381 61.752 62.100 0.054 0.000 1.074 108 T CB 0.043 68.931 68.868 0.034 0.000 0.910 108 T HN 0.353 nan 8.240 nan 0.000 0.501 109 V N 6.106 126.096 119.914 0.127 0.000 2.447 109 V HA 0.440 4.559 4.120 -0.002 0.000 0.292 109 V C -0.024 176.139 176.094 0.116 0.000 1.021 109 V CA -0.821 61.560 62.300 0.135 0.000 0.850 109 V CB 1.972 33.921 31.823 0.210 0.000 1.005 109 V HN 1.067 nan 8.190 nan 0.000 0.426 110 T N 4.070 118.673 114.554 0.083 0.000 2.792 110 T HA 0.656 5.005 4.350 -0.002 0.000 0.280 110 T C -0.453 174.292 174.700 0.074 0.000 0.990 110 T CA -0.570 61.579 62.100 0.081 0.000 0.960 110 T CB 1.771 70.688 68.868 0.082 0.000 0.939 110 T HN 0.294 nan 8.240 nan 0.000 0.439 111 V N 2.621 122.578 119.914 0.070 0.000 2.380 111 V HA 0.487 4.606 4.120 -0.002 0.000 0.286 111 V C 0.184 176.306 176.094 0.047 0.000 1.015 111 V CA -0.795 61.534 62.300 0.048 0.000 0.834 111 V CB 1.523 33.362 31.823 0.027 0.000 1.009 111 V HN 0.944 nan 8.190 nan 0.000 0.428 112 S N 2.970 118.703 115.700 0.055 0.000 2.537 112 S HA 0.430 4.899 4.470 -0.002 0.000 0.275 112 S C 0.814 175.365 174.600 -0.082 0.000 1.272 112 S CA 0.168 58.388 58.200 0.032 0.000 1.050 112 S CB 1.233 64.508 63.200 0.126 0.000 0.961 112 S HN 1.073 nan 8.310 nan 0.000 0.496 113 S N 2.725 118.324 115.700 -0.169 0.000 2.711 113 S HA 0.689 5.158 4.470 -0.002 0.000 0.247 113 S C -0.243 174.214 174.600 -0.238 0.000 1.079 113 S CA -0.057 58.044 58.200 -0.166 0.000 1.050 113 S CB -0.075 63.057 63.200 -0.113 0.000 0.885 113 S HN 1.176 nan 8.310 nan 0.000 0.498 114 A N 0.379 122.967 122.820 -0.388 0.000 2.590 114 A HA 0.686 5.005 4.320 -0.002 0.000 0.296 114 A C -0.296 176.991 177.584 -0.495 0.000 1.050 114 A CA -0.628 51.168 52.037 -0.402 0.000 0.697 114 A CB 0.558 19.328 19.000 -0.383 0.000 1.277 114 A HN 0.240 nan 8.150 nan 0.000 0.411 115 S N 0.867 116.430 115.700 -0.230 0.000 2.579 115 S HA 0.441 4.910 4.470 -0.002 0.000 0.275 115 S C 0.968 175.580 174.600 0.020 0.000 1.345 115 S CA 0.673 58.820 58.200 -0.088 0.000 1.031 115 S CB 0.597 63.784 63.200 -0.021 0.000 0.892 115 S HN 1.531 nan 8.310 nan 0.000 0.529 116 T N 1.734 116.409 114.554 0.201 0.000 2.784 116 T HA 0.219 4.568 4.350 -0.002 0.000 0.291 116 T C -0.359 174.499 174.700 0.262 0.000 0.942 116 T CA -0.164 62.164 62.100 0.380 0.000 1.161 116 T CB -0.087 68.984 68.868 0.338 0.000 0.885 116 T HN 0.498 nan 8.240 nan 0.000 0.534 117 K N 3.000 123.572 120.400 0.286 0.000 2.267 117 K HA 0.618 4.936 4.320 -0.002 0.000 0.246 117 K C 0.577 177.286 176.600 0.182 0.000 0.954 117 K CA -0.935 55.466 56.287 0.190 0.000 0.824 117 K CB 1.661 34.240 32.500 0.132 0.000 1.167 117 K HN 0.842 nan 8.250 nan 0.000 0.431 118 G N 2.701 111.582 108.800 0.136 0.000 2.539 118 G HA2 0.274 4.233 3.960 -0.002 0.000 0.258 118 G HA3 0.274 4.233 3.960 -0.002 0.000 0.258 118 G C -2.427 172.465 174.900 -0.014 0.000 1.202 118 G CA -0.973 44.171 45.100 0.074 0.000 0.851 118 G HN 0.402 nan 8.290 nan 0.000 0.556 119 P HA 0.211 nan 4.420 nan 0.000 0.277 119 P C -0.390 176.841 177.300 -0.115 0.000 1.240 119 P CA -0.367 62.677 63.100 -0.093 0.000 0.798 119 P CB 1.369 32.910 31.700 -0.265 0.000 0.979 120 S N 0.692 116.316 115.700 -0.127 0.000 2.498 120 S HA 0.435 4.903 4.470 -0.002 0.000 0.324 120 S C 0.022 174.254 174.600 -0.614 0.000 1.071 120 S CA -0.763 57.250 58.200 -0.312 0.000 1.113 120 S CB 0.229 63.302 63.200 -0.212 0.000 0.976 120 S HN 0.190 nan 8.310 nan 0.000 0.462 121 V N 3.662 123.202 119.914 -0.625 0.000 2.607 121 V HA 0.586 4.704 4.120 -0.002 0.000 0.289 121 V C -0.663 174.956 176.094 -0.791 0.000 1.053 121 V CA -0.456 61.523 62.300 -0.534 0.000 0.996 121 V CB 0.163 31.808 31.823 -0.297 0.000 0.995 121 V HN 0.821 nan 8.190 nan 0.000 0.476 122 F N 3.688 123.636 119.950 -0.003 0.000 2.588 122 F HA 0.626 5.152 4.527 -0.002 0.000 0.310 122 F C -2.489 173.327 175.800 0.027 0.000 1.082 122 F CA -2.594 55.414 58.000 0.012 0.000 0.929 122 F CB 2.276 41.286 39.000 0.016 0.000 1.254 122 F HN 0.281 nan 8.300 nan 0.000 0.455 123 P HA 0.320 nan 4.420 nan 0.000 0.290 123 P C -0.985 176.408 177.300 0.154 0.000 1.276 123 P CA -0.260 62.944 63.100 0.172 0.000 0.808 123 P CB 1.395 33.184 31.700 0.148 0.000 0.966 124 L N 2.529 123.842 121.223 0.151 0.000 2.314 124 L HA 0.422 4.761 4.340 -0.002 0.000 0.275 124 L C 0.891 177.808 176.870 0.079 0.000 1.068 124 L CA -0.836 54.065 54.840 0.102 0.000 0.894 124 L CB 0.530 42.644 42.059 0.092 0.000 1.275 124 L HN 0.383 nan 8.230 nan 0.000 0.432 125 A N 5.849 128.707 122.820 0.063 0.000 2.488 125 A HA 0.450 4.768 4.320 -0.002 0.000 0.249 125 A C -2.050 175.550 177.584 0.027 0.000 1.083 125 A CA -0.924 51.145 52.037 0.053 0.000 0.768 125 A CB -0.368 18.661 19.000 0.049 0.000 1.017 125 A HN 0.395 nan 8.150 nan 0.000 0.496 126 P HA 0.219 nan 4.420 nan 0.000 0.271 126 P C -0.215 177.089 177.300 0.007 0.000 1.216 126 P CA 0.172 63.272 63.100 -0.001 0.000 0.771 126 P CB 1.327 33.023 31.700 -0.006 0.000 0.864 127 S N 0.841 116.540 115.700 -0.001 0.000 2.685 127 S HA 0.379 4.847 4.470 -0.002 0.000 0.282 127 S C 1.406 176.005 174.600 -0.002 0.000 1.159 127 S CA -0.030 58.172 58.200 0.002 0.000 0.833 127 S CB 0.693 63.893 63.200 0.001 0.000 1.151 127 S HN 0.359 nan 8.310 nan 0.000 0.485 128 S N 1.981 117.681 115.700 0.000 0.000 2.359 128 S HA -0.125 4.343 4.470 -0.002 0.000 0.224 128 S C 1.807 176.405 174.600 -0.004 0.000 1.035 128 S CA 1.112 59.311 58.200 -0.001 0.000 1.018 128 S CB -0.628 62.572 63.200 0.000 0.000 0.876 128 S HN 0.695 nan 8.310 nan 0.000 0.448 129 K N 1.805 122.202 120.400 -0.005 0.000 2.211 129 K HA -0.067 4.251 4.320 -0.002 0.000 0.204 129 K C 1.471 178.065 176.600 -0.010 0.000 1.047 129 K CA 1.564 57.847 56.287 -0.007 0.000 0.935 129 K CB -0.380 32.116 32.500 -0.007 0.000 0.728 129 K HN 0.603 nan 8.250 nan 0.000 0.452 130 S N -0.952 114.741 115.700 -0.012 0.000 2.557 130 S HA 0.047 4.516 4.470 -0.002 0.000 0.223 130 S C 0.596 175.183 174.600 -0.021 0.000 0.969 130 S CA -0.477 57.712 58.200 -0.018 0.000 0.927 130 S CB 0.505 63.692 63.200 -0.022 0.000 0.806 130 S HN 0.093 nan 8.310 nan 0.000 0.489 131 T N 1.850 116.395 114.554 -0.016 0.000 2.771 131 T HA 0.528 4.876 4.350 -0.002 0.000 0.281 131 T C -0.933 173.760 174.700 -0.012 0.000 0.982 131 T CA -0.307 61.783 62.100 -0.016 0.000 0.978 131 T CB 1.209 70.070 68.868 -0.011 0.000 0.930 131 T HN 0.109 nan 8.240 nan 0.000 0.447 132 S N 4.010 119.702 115.700 -0.014 0.000 2.653 132 S HA 0.615 5.084 4.470 -0.002 0.000 0.272 132 S C 0.750 175.345 174.600 -0.009 0.000 1.221 132 S CA 0.387 58.581 58.200 -0.010 0.000 1.149 132 S CB -0.491 62.704 63.200 -0.009 0.000 1.029 132 S HN 1.411 nan 8.310 nan 0.000 0.481 133 G N 4.073 112.869 108.800 -0.007 0.000 2.556 133 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.283 133 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.283 133 G C 0.932 175.828 174.900 -0.006 0.000 1.177 133 G CA 0.129 45.226 45.100 -0.005 0.000 0.978 133 G HN 1.441 nan 8.290 nan 0.000 0.554 134 G N 0.315 109.111 108.800 -0.006 0.000 2.776 134 G HA2 0.440 4.398 3.960 -0.002 0.000 0.209 134 G HA3 0.440 4.398 3.960 -0.002 0.000 0.209 134 G C 0.819 175.714 174.900 -0.010 0.000 1.145 134 G CA 2.254 47.351 45.100 -0.005 0.000 0.791 134 G HN 1.894 nan 8.290 nan 0.000 0.530 135 T N -3.246 111.298 114.554 -0.016 0.000 2.906 135 T HA 0.776 5.124 4.350 -0.002 0.000 0.295 135 T C -0.746 173.933 174.700 -0.035 0.000 1.061 135 T CA -0.338 61.746 62.100 -0.028 0.000 1.000 135 T CB 2.593 71.441 68.868 -0.032 0.000 1.103 135 T HN 0.594 nan 8.240 nan 0.000 0.486 136 A N 0.692 123.478 122.820 -0.056 0.000 2.539 136 A HA 0.952 5.271 4.320 -0.002 0.000 0.296 136 A C -0.660 176.862 177.584 -0.104 0.000 1.073 136 A CA -0.845 51.154 52.037 -0.064 0.000 0.700 136 A CB 1.416 20.384 19.000 -0.053 0.000 1.296 136 A HN 1.607 nan 8.150 nan 0.000 0.405 137 A N 0.803 123.569 122.820 -0.091 0.000 2.330 137 A HA 0.828 5.147 4.320 -0.002 0.000 0.327 137 A C -0.657 176.857 177.584 -0.116 0.000 1.155 137 A CA -0.375 51.597 52.037 -0.109 0.000 0.803 137 A CB 0.380 19.344 19.000 -0.061 0.000 1.208 137 A HN 2.103 nan 8.150 nan 0.000 0.477 138 L N -0.158 120.961 121.223 -0.174 0.000 2.469 138 L HA 1.063 5.402 4.340 -0.002 0.000 0.256 138 L C -0.088 176.717 176.870 -0.108 0.000 1.006 138 L CA -0.094 54.670 54.840 -0.128 0.000 0.832 138 L CB 1.588 43.551 42.059 -0.159 0.000 1.421 138 L HN 1.125 nan 8.230 nan 0.000 0.410 139 G N -0.916 107.942 108.800 0.097 0.000 2.731 139 G HA2 0.586 4.545 3.960 -0.002 0.000 0.309 139 G HA3 0.586 4.545 3.960 -0.002 0.000 0.309 139 G C -1.919 173.252 174.900 0.452 0.000 1.273 139 G CA -0.535 44.779 45.100 0.357 0.000 0.798 139 G HN 0.772 nan 8.290 nan 0.000 0.509 140 c N 0.070 118.894 118.600 0.374 0.000 2.364 140 c HA 0.614 5.183 4.570 -0.002 0.000 0.324 140 c C -0.228 173.927 174.090 0.108 0.000 1.234 140 c CA -0.563 55.855 56.329 0.148 0.000 1.417 140 c CB 0.196 42.661 42.510 -0.074 0.000 2.101 140 c HN 0.730 nan 8.230 nan 0.000 0.466 141 L N 6.036 127.333 121.223 0.123 0.000 2.283 141 L HA 0.569 4.907 4.340 -0.002 0.000 0.287 141 L C -0.459 176.476 176.870 0.109 0.000 1.073 141 L CA 0.493 55.414 54.840 0.135 0.000 0.822 141 L CB 0.592 42.763 42.059 0.187 0.000 1.186 141 L HN 0.492 nan 8.230 nan 0.000 0.436 142 V N 6.596 126.546 119.914 0.060 0.000 2.288 142 V HA 0.402 4.520 4.120 -0.002 0.000 0.266 142 V C 0.157 176.328 176.094 0.129 0.000 1.048 142 V CA -0.549 61.743 62.300 -0.014 0.000 0.842 142 V CB 0.305 32.044 31.823 -0.140 0.000 1.064 142 V HN 0.869 nan 8.190 nan 0.000 0.472 143 K N 1.958 122.458 120.400 0.166 0.000 2.340 143 K HA 0.653 4.972 4.320 -0.002 0.000 0.244 143 K C -0.902 175.852 176.600 0.257 0.000 0.973 143 K CA -0.713 55.733 56.287 0.265 0.000 0.828 143 K CB 1.800 34.454 32.500 0.258 0.000 1.226 143 K HN 0.292 nan 8.250 nan 0.000 0.437 144 D N 0.628 121.165 120.400 0.228 0.000 2.828 144 D HA -0.191 4.448 4.640 -0.002 0.000 0.241 144 D C -1.379 175.044 176.300 0.204 0.000 1.142 144 D CA 1.489 55.585 54.000 0.160 0.000 0.755 144 D CB -1.682 39.196 40.800 0.130 0.000 1.014 144 D HN 0.598 nan 8.370 nan 0.000 0.420 145 Y N -1.666 118.680 120.300 0.077 0.000 2.576 145 Y HA 0.805 5.354 4.550 -0.002 0.000 0.346 145 Y C -1.143 174.876 175.900 0.200 0.000 1.018 145 Y CA -1.732 56.365 58.100 -0.005 0.000 1.050 145 Y CB 1.707 40.008 38.460 -0.265 0.000 1.280 145 Y HN -0.021 nan 8.280 nan 0.000 0.474 146 F N 3.890 123.877 119.950 0.060 0.000 2.650 146 F HA 0.662 5.188 4.527 -0.002 0.000 0.310 146 F C -2.939 173.030 175.800 0.281 0.000 1.112 146 F CA -2.047 56.027 58.000 0.123 0.000 0.986 146 F CB 2.566 41.637 39.000 0.120 0.000 1.285 146 F HN 0.436 nan 8.300 nan 0.000 0.440 147 P HA 0.244 nan 4.420 nan 0.000 0.301 147 P C -1.035 176.035 177.300 -0.383 0.000 1.309 147 P CA -0.315 62.159 63.100 -1.043 0.000 0.782 147 P CB 1.077 32.196 31.700 -0.968 0.000 1.282 148 E N 0.216 120.039 120.200 -0.630 0.000 2.422 148 E HA 0.113 4.461 4.350 -0.002 0.000 0.260 148 E C -1.689 174.832 176.600 -0.132 0.000 1.108 148 E CA -0.877 55.334 56.400 -0.314 0.000 0.943 148 E CB -0.290 29.129 29.700 -0.467 0.000 0.961 148 E HN 0.446 nan 8.360 nan 0.000 0.443 149 P HA 0.393 nan 4.420 nan 0.000 0.328 149 P C -1.270 176.080 177.300 0.083 0.000 1.288 149 P CA -0.558 62.552 63.100 0.016 0.000 0.786 149 P CB 1.042 32.726 31.700 -0.027 0.000 1.388 150 V N -0.569 119.334 119.914 -0.018 0.000 2.752 150 V HA 0.415 4.533 4.120 -0.002 0.000 0.302 150 V C -0.681 175.353 176.094 -0.100 0.000 1.133 150 V CA -0.273 61.958 62.300 -0.115 0.000 0.919 150 V CB 1.697 33.246 31.823 -0.456 0.000 1.026 150 V HN 0.935 nan 8.190 nan 0.000 0.429 151 T N 3.739 118.241 114.554 -0.086 0.000 2.907 151 T HA 0.823 5.172 4.350 -0.002 0.000 0.284 151 T C -0.804 173.833 174.700 -0.104 0.000 1.004 151 T CA -0.605 61.452 62.100 -0.072 0.000 1.063 151 T CB 1.673 70.510 68.868 -0.052 0.000 0.992 151 T HN 0.624 nan 8.240 nan 0.000 0.483 152 V N 3.314 123.174 119.914 -0.091 0.000 2.525 152 V HA 0.628 4.747 4.120 -0.002 0.000 0.299 152 V C 0.097 176.116 176.094 -0.124 0.000 1.034 152 V CA -0.821 61.387 62.300 -0.154 0.000 0.863 152 V CB 1.690 33.413 31.823 -0.167 0.000 0.999 152 V HN 1.261 nan 8.190 nan 0.000 0.423 153 S N 2.942 118.537 115.700 -0.175 0.000 2.621 153 S HA 0.794 5.263 4.470 -0.002 0.000 0.302 153 S C -1.420 173.055 174.600 -0.207 0.000 1.093 153 S CA -0.752 57.396 58.200 -0.087 0.000 1.017 153 S CB 1.680 64.865 63.200 -0.024 0.000 1.077 153 S HN 0.545 nan 8.310 nan 0.000 0.517 154 W N 0.972 122.294 121.300 0.036 0.000 2.532 154 W HA 0.498 5.156 4.660 -0.002 0.000 0.321 154 W C -0.250 176.308 176.519 0.065 0.000 1.037 154 W CA -0.269 57.112 57.345 0.059 0.000 1.220 154 W CB 0.878 30.381 29.460 0.071 0.000 1.361 154 W HN 0.820 nan 8.180 nan 0.000 0.468 155 N N 2.312 121.184 118.700 0.288 0.000 2.696 155 N HA -0.242 4.497 4.740 -0.002 0.000 0.256 155 N C 0.306 175.882 175.510 0.109 0.000 1.031 155 N CA 1.599 54.757 53.050 0.181 0.000 0.730 155 N CB -1.666 36.942 38.487 0.201 0.000 0.894 155 N HN 0.543 nan 8.380 nan 0.000 0.544 156 S N -2.619 113.120 115.700 0.065 0.000 3.358 156 S HA -0.194 4.274 4.470 -0.002 0.000 0.309 156 S C 1.248 175.876 174.600 0.046 0.000 1.247 156 S CA 1.993 60.214 58.200 0.035 0.000 0.961 156 S CB -1.491 61.724 63.200 0.025 0.000 1.074 156 S HN 1.831 nan 8.310 nan 0.000 0.625 157 G N -0.590 108.258 108.800 0.079 0.000 2.132 157 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.234 157 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.234 157 G C 0.711 175.658 174.900 0.078 0.000 0.989 157 G CA 0.920 46.069 45.100 0.081 0.000 0.676 157 G HN 1.546 nan 8.290 nan 0.000 0.522 158 A N -0.955 121.917 122.820 0.087 0.000 1.903 158 A HA 0.560 4.879 4.320 -0.002 0.000 0.213 158 A C 1.297 178.935 177.584 0.089 0.000 1.185 158 A CA 1.505 53.587 52.037 0.074 0.000 0.628 158 A CB 0.045 19.084 19.000 0.065 0.000 0.830 158 A HN 1.275 nan 8.150 nan 0.000 0.446 159 L N 1.253 122.555 121.223 0.132 0.000 2.283 159 L HA 0.372 4.711 4.340 -0.002 0.000 0.287 159 L C 0.668 177.610 176.870 0.119 0.000 1.073 159 L CA 0.735 55.653 54.840 0.130 0.000 0.822 159 L CB 0.804 42.971 42.059 0.179 0.000 1.186 159 L HN 0.252 nan 8.230 nan 0.000 0.436 160 T N 0.608 115.206 114.554 0.074 0.000 3.056 160 T HA 0.161 4.509 4.350 -0.002 0.000 0.243 160 T C 0.810 175.531 174.700 0.035 0.000 0.995 160 T CA 0.058 62.197 62.100 0.064 0.000 1.091 160 T CB 0.125 69.021 68.868 0.048 0.000 0.990 160 T HN 0.521 nan 8.240 nan 0.000 0.464 161 S N 0.600 116.309 115.700 0.015 0.000 2.572 161 S HA 0.434 4.903 4.470 -0.002 0.000 0.279 161 S C 1.478 176.057 174.600 -0.035 0.000 1.341 161 S CA 0.442 58.637 58.200 -0.008 0.000 1.043 161 S CB 0.419 63.614 63.200 -0.009 0.000 0.887 161 S HN 0.787 nan 8.310 nan 0.000 0.516 162 G N 1.135 109.910 108.800 -0.041 0.000 2.168 162 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.257 162 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.257 162 G C 0.074 174.938 174.900 -0.062 0.000 0.997 162 G CA 0.212 45.277 45.100 -0.059 0.000 0.708 162 G HN 0.675 nan 8.290 nan 0.000 0.520 163 V N 0.550 120.451 119.914 -0.023 0.000 2.498 163 V HA 0.482 4.600 4.120 -0.002 0.000 0.279 163 V C 0.429 176.612 176.094 0.148 0.000 1.048 163 V CA -0.267 62.054 62.300 0.035 0.000 0.967 163 V CB 1.596 33.487 31.823 0.112 0.000 0.988 163 V HN 0.425 nan 8.190 nan 0.000 0.473 164 H N 2.773 121.886 119.070 0.071 0.000 3.092 164 H HA 0.331 4.886 4.556 -0.002 0.000 0.308 164 H C -0.678 174.762 175.328 0.186 0.000 1.047 164 H CA -0.606 55.478 56.048 0.060 0.000 1.466 164 H CB 1.058 30.828 29.762 0.013 0.000 1.597 164 H HN 0.682 nan 8.280 nan 0.000 0.512 165 T N 5.562 120.223 114.554 0.179 0.000 2.749 165 T HA 0.144 4.492 4.350 -0.002 0.000 0.295 165 T C -0.112 174.544 174.700 -0.074 0.000 0.936 165 T CA -0.161 62.016 62.100 0.129 0.000 1.060 165 T CB 0.051 68.996 68.868 0.130 0.000 0.904 165 T HN 0.224 nan 8.240 nan 0.000 0.500 166 F N 3.503 123.355 119.950 -0.164 0.000 2.377 166 F HA 0.417 4.942 4.527 -0.002 0.000 0.328 166 F C -1.594 174.188 175.800 -0.030 0.000 1.094 166 F CA -2.307 55.587 58.000 -0.176 0.000 1.093 166 F CB 0.167 39.064 39.000 -0.171 0.000 1.214 166 F HN 0.368 nan 8.300 nan 0.000 0.518 167 P HA 0.150 nan 4.420 nan 0.000 0.269 167 P C -1.017 176.388 177.300 0.176 0.000 1.211 167 P CA -0.168 63.012 63.100 0.132 0.000 0.781 167 P CB 0.406 32.174 31.700 0.113 0.000 0.877 168 A N 1.681 124.607 122.820 0.177 0.000 2.271 168 A HA 0.493 4.811 4.320 -0.002 0.000 0.288 168 A C -0.534 177.178 177.584 0.213 0.000 1.094 168 A CA -0.405 51.770 52.037 0.231 0.000 0.828 168 A CB 0.538 19.711 19.000 0.288 0.000 1.091 168 A HN 0.373 nan 8.150 nan 0.000 0.493 169 V N 1.335 121.368 119.914 0.200 0.000 2.448 169 V HA 0.334 4.453 4.120 -0.002 0.000 0.295 169 V C -0.559 175.525 176.094 -0.017 0.000 1.025 169 V CA -0.443 61.915 62.300 0.096 0.000 0.859 169 V CB 1.380 33.238 31.823 0.059 0.000 0.988 169 V HN 0.774 nan 8.190 nan 0.000 0.431 170 L N 6.162 127.284 121.223 -0.169 0.000 2.278 170 L HA 0.407 4.745 4.340 -0.002 0.000 0.287 170 L C 0.401 177.115 176.870 -0.260 0.000 1.072 170 L CA 0.581 55.124 54.840 -0.494 0.000 0.819 170 L CB 0.841 42.582 42.059 -0.530 0.000 1.176 170 L HN 0.680 nan 8.230 nan 0.000 0.435 171 Q N 2.366 122.021 119.800 -0.242 0.000 2.396 171 Q HA 0.165 4.504 4.340 -0.002 0.000 0.221 171 Q C 1.154 177.077 176.000 -0.127 0.000 1.025 171 Q CA -0.121 55.603 55.803 -0.133 0.000 0.946 171 Q CB 1.148 29.831 28.738 -0.091 0.000 1.224 171 Q HN 0.782 nan 8.270 nan 0.000 0.539 172 S N 0.248 115.899 115.700 -0.082 0.000 2.419 172 S HA -0.134 4.334 4.470 -0.002 0.000 0.233 172 S C 1.689 176.244 174.600 -0.074 0.000 1.016 172 S CA 1.312 59.471 58.200 -0.070 0.000 0.974 172 S CB -0.146 63.026 63.200 -0.047 0.000 0.786 172 S HN 0.736 nan 8.310 nan 0.000 0.492 173 S N 0.454 116.109 115.700 -0.075 0.000 2.607 173 S HA 0.252 4.720 4.470 -0.002 0.000 0.224 173 S C 1.519 176.058 174.600 -0.101 0.000 0.969 173 S CA 0.786 58.943 58.200 -0.073 0.000 0.927 173 S CB -0.343 62.825 63.200 -0.052 0.000 0.772 173 S HN 0.720 nan 8.310 nan 0.000 0.533 174 G N 0.269 108.991 108.800 -0.130 0.000 2.179 174 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.260 174 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.260 174 G C -0.135 174.672 174.900 -0.154 0.000 0.977 174 G CA 0.270 45.274 45.100 -0.160 0.000 0.641 174 G HN 0.465 nan 8.290 nan 0.000 0.533 175 L N 0.342 121.487 121.223 -0.130 0.000 2.334 175 L HA 0.636 4.975 4.340 -0.002 0.000 0.277 175 L C 0.751 177.507 176.870 -0.190 0.000 1.075 175 L CA -1.432 53.368 54.840 -0.066 0.000 0.804 175 L CB 0.483 42.537 42.059 -0.010 0.000 1.174 175 L HN 0.162 nan 8.230 nan 0.000 0.438 176 Y N 0.785 120.943 120.300 -0.236 0.000 2.334 176 Y HA 0.481 5.030 4.550 -0.002 0.000 0.325 176 Y C 0.701 176.465 175.900 -0.226 0.000 1.308 176 Y CA 0.082 57.938 58.100 -0.406 0.000 1.389 176 Y CB 1.313 39.179 38.460 -0.989 0.000 1.328 176 Y HN 0.547 nan 8.280 nan 0.000 0.532 177 S N 1.084 116.885 115.700 0.169 0.000 2.535 177 S HA 0.662 5.131 4.470 -0.002 0.000 0.272 177 S C -1.853 172.955 174.600 0.348 0.000 1.149 177 S CA -0.812 57.579 58.200 0.318 0.000 0.888 177 S CB 1.725 65.030 63.200 0.175 0.000 1.110 177 S HN 0.524 nan 8.310 nan 0.000 0.463 178 L N -0.774 120.645 121.223 0.326 0.000 2.397 178 L HA 1.019 5.357 4.340 -0.002 0.000 0.251 178 L C -0.883 176.066 176.870 0.132 0.000 1.064 178 L CA -0.557 54.408 54.840 0.210 0.000 0.859 178 L CB 1.362 43.550 42.059 0.216 0.000 1.468 178 L HN 0.487 nan 8.230 nan 0.000 0.411 179 S N 0.141 115.909 115.700 0.113 0.000 2.557 179 S HA 0.702 5.171 4.470 -0.002 0.000 0.291 179 S C -0.960 173.738 174.600 0.163 0.000 1.116 179 S CA -0.535 57.718 58.200 0.089 0.000 0.992 179 S CB 1.471 64.666 63.200 -0.009 0.000 1.028 179 S HN 0.820 nan 8.310 nan 0.000 0.484 180 S N 2.587 118.408 115.700 0.202 0.000 2.498 180 S HA 0.580 5.048 4.470 -0.002 0.000 0.324 180 S C -0.729 174.134 174.600 0.437 0.000 1.071 180 S CA -0.491 57.907 58.200 0.330 0.000 1.113 180 S CB 0.666 64.059 63.200 0.323 0.000 0.976 180 S HN 0.577 nan 8.310 nan 0.000 0.462 181 V N 6.318 126.423 119.914 0.319 0.000 2.435 181 V HA 0.768 4.887 4.120 -0.002 0.000 0.290 181 V C -0.404 175.694 176.094 0.007 0.000 1.030 181 V CA -0.326 62.070 62.300 0.160 0.000 0.881 181 V CB 1.713 33.584 31.823 0.081 0.000 0.983 181 V HN 0.693 nan 8.190 nan 0.000 0.445 182 V N 5.745 125.466 119.914 -0.322 0.000 2.715 182 V HA 0.739 4.858 4.120 -0.002 0.000 0.310 182 V C -0.098 175.765 176.094 -0.386 0.000 1.054 182 V CA -0.138 61.860 62.300 -0.503 0.000 0.928 182 V CB 2.801 33.949 31.823 -1.126 0.000 1.007 182 V HN 1.040 nan 8.190 nan 0.000 0.437 183 T N 5.337 119.721 114.554 -0.283 0.000 2.815 183 T HA 0.669 5.018 4.350 -0.002 0.000 0.289 183 T C -0.520 174.055 174.700 -0.208 0.000 1.000 183 T CA -0.427 61.552 62.100 -0.201 0.000 0.958 183 T CB 1.165 69.972 68.868 -0.101 0.000 0.944 183 T HN 0.936 nan 8.240 nan 0.000 0.442 184 V N 0.556 120.340 119.914 -0.217 0.000 3.141 184 V HA 0.849 4.968 4.120 -0.002 0.000 0.312 184 V C -3.121 172.928 176.094 -0.075 0.000 1.157 184 V CA -3.481 58.721 62.300 -0.164 0.000 1.041 184 V CB 1.565 33.221 31.823 -0.279 0.000 1.071 184 V HN 0.449 nan 8.190 nan 0.000 0.441 185 P HA 0.223 nan 4.420 nan 0.000 0.271 185 P C 0.700 178.007 177.300 0.012 0.000 1.216 185 P CA 0.241 63.342 63.100 0.002 0.000 0.776 185 P CB 1.155 32.868 31.700 0.022 0.000 0.881 186 S N 1.838 117.540 115.700 0.004 0.000 2.453 186 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 186 S C 1.638 176.253 174.600 0.025 0.000 1.005 186 S CA 1.425 59.630 58.200 0.009 0.000 0.949 186 S CB -0.722 62.478 63.200 0.001 0.000 0.774 186 S HN 0.547 nan 8.310 nan 0.000 0.510 187 S N 0.684 116.399 115.700 0.025 0.000 2.561 187 S HA 0.024 4.492 4.470 -0.002 0.000 0.225 187 S C 1.581 176.203 174.600 0.036 0.000 0.977 187 S CA 0.803 59.018 58.200 0.026 0.000 0.926 187 S CB -0.262 62.949 63.200 0.018 0.000 0.769 187 S HN 0.590 nan 8.310 nan 0.000 0.533 188 S N 0.347 116.082 115.700 0.059 0.000 2.524 188 S HA 0.290 4.758 4.470 -0.002 0.000 0.215 188 S C 1.317 175.977 174.600 0.100 0.000 0.986 188 S CA -0.302 57.941 58.200 0.073 0.000 0.911 188 S CB -0.468 62.795 63.200 0.105 0.000 0.805 188 S HN 0.281 nan 8.310 nan 0.000 0.501 189 L N 2.216 123.503 121.223 0.107 0.000 2.261 189 L HA 0.123 4.462 4.340 -0.002 0.000 0.216 189 L C 2.101 179.023 176.870 0.086 0.000 1.114 189 L CA 1.705 56.619 54.840 0.124 0.000 0.777 189 L CB -0.704 41.402 42.059 0.078 0.000 0.910 189 L HN 0.608 nan 8.230 nan 0.000 0.440 190 G N -3.865 104.965 108.800 0.050 0.000 3.519 190 G HA2 0.162 4.121 3.960 -0.002 0.000 0.269 190 G HA3 0.162 4.121 3.960 -0.002 0.000 0.269 190 G C 1.031 175.936 174.900 0.009 0.000 1.028 190 G CA 0.487 45.604 45.100 0.029 0.000 0.809 190 G HN 0.260 nan 8.290 nan 0.000 0.521 191 T N -0.569 113.985 114.554 -0.000 0.000 3.221 191 T HA 0.152 4.500 4.350 -0.002 0.000 0.250 191 T C 0.681 175.343 174.700 -0.064 0.000 0.988 191 T CA 0.171 62.258 62.100 -0.021 0.000 1.163 191 T CB 0.324 69.187 68.868 -0.009 0.000 1.098 191 T HN 0.240 nan 8.240 nan 0.000 0.422 192 Q N 1.889 121.624 119.800 -0.109 0.000 2.230 192 Q HA 0.492 4.831 4.340 -0.002 0.000 0.248 192 Q C -0.369 175.358 176.000 -0.454 0.000 0.915 192 Q CA -0.034 55.616 55.803 -0.255 0.000 0.900 192 Q CB 1.422 30.000 28.738 -0.266 0.000 1.229 192 Q HN 0.168 nan 8.270 nan 0.000 0.439 193 T N 2.866 117.144 114.554 -0.460 0.000 2.909 193 T HA 0.537 4.886 4.350 -0.002 0.000 0.286 193 T C -1.445 172.890 174.700 -0.608 0.000 1.002 193 T CA -0.159 61.711 62.100 -0.383 0.000 1.074 193 T CB 0.221 69.001 68.868 -0.147 0.000 0.984 193 T HN 0.458 nan 8.240 nan 0.000 0.495 194 Y N 4.250 124.612 120.300 0.104 0.000 2.327 194 Y HA 0.531 5.079 4.550 -0.002 0.000 0.325 194 Y C -0.185 175.875 175.900 0.266 0.000 0.999 194 Y CA -1.299 56.914 58.100 0.190 0.000 1.195 194 Y CB 1.032 39.577 38.460 0.142 0.000 1.132 194 Y HN 0.389 nan 8.280 nan 0.000 0.455 195 I N 3.569 124.388 120.570 0.415 0.000 2.433 195 I HA 0.356 4.525 4.170 -0.002 0.000 0.292 195 I C 0.096 176.272 176.117 0.098 0.000 1.001 195 I CA -1.072 60.359 61.300 0.218 0.000 1.119 195 I CB 1.188 39.244 38.000 0.093 0.000 1.289 195 I HN 0.717 nan 8.210 nan 0.000 0.438 196 c N 4.569 122.993 118.600 -0.294 0.000 2.358 196 c HA 0.659 5.227 4.570 -0.002 0.000 0.342 196 c C -0.152 173.671 174.090 -0.445 0.000 1.234 196 c CA -0.673 55.153 56.329 -0.840 0.000 1.969 196 c CB 0.115 41.682 42.510 -1.572 0.000 2.346 196 c HN 0.844 nan 8.230 nan 0.000 0.525 197 N N 2.288 120.741 118.700 -0.413 0.000 2.626 197 N HA 0.465 5.204 4.740 -0.002 0.000 0.242 197 N C -1.053 174.317 175.510 -0.234 0.000 1.005 197 N CA -0.473 52.432 53.050 -0.241 0.000 0.905 197 N CB 1.611 40.006 38.487 -0.152 0.000 1.128 197 N HN 0.625 nan 8.380 nan 0.000 0.512 198 V N 1.926 121.708 119.914 -0.220 0.000 2.432 198 V HA 0.212 4.330 4.120 -0.002 0.000 0.271 198 V C 0.130 176.138 176.094 -0.143 0.000 1.046 198 V CA -0.579 61.599 62.300 -0.203 0.000 0.945 198 V CB 0.578 32.265 31.823 -0.228 0.000 0.992 198 V HN 0.668 nan 8.190 nan 0.000 0.471 199 N N 2.153 120.782 118.700 -0.119 0.000 2.407 199 N HA 0.460 5.199 4.740 -0.002 0.000 0.277 199 N C -0.998 174.495 175.510 -0.028 0.000 0.995 199 N CA -0.593 52.415 53.050 -0.071 0.000 0.903 199 N CB 0.812 39.258 38.487 -0.069 0.000 1.218 199 N HN 0.822 nan 8.380 nan 0.000 0.487 200 H N 3.141 122.139 119.070 -0.120 0.000 2.716 200 H HA 0.289 4.843 4.556 -0.002 0.000 0.260 200 H C 0.357 175.649 175.328 -0.060 0.000 1.280 200 H CA -0.567 55.418 56.048 -0.106 0.000 1.506 200 H CB 0.427 30.121 29.762 -0.114 0.000 1.514 200 H HN 0.431 nan 8.280 nan 0.000 0.502 201 K N 3.207 123.436 120.400 -0.285 0.000 2.059 201 K HA -0.092 4.227 4.320 -0.002 0.000 0.212 201 K C -0.967 175.437 176.600 -0.327 0.000 1.050 201 K CA 1.509 57.649 56.287 -0.246 0.000 0.927 201 K CB -1.142 31.258 32.500 -0.166 0.000 0.714 201 K HN 0.515 nan 8.250 nan 0.000 0.447 202 P HA -0.081 nan 4.420 nan 0.000 0.216 202 P C 1.431 178.599 177.300 -0.219 0.000 1.150 202 P CA 1.323 64.207 63.100 -0.360 0.000 0.837 202 P CB 0.067 31.547 31.700 -0.368 0.000 0.786 203 S N -2.046 113.500 115.700 -0.258 0.000 2.558 203 S HA 0.043 4.512 4.470 -0.002 0.000 0.217 203 S C 0.757 175.365 174.600 0.014 0.000 0.975 203 S CA 0.083 58.320 58.200 0.061 0.000 0.912 203 S CB -1.355 62.060 63.200 0.358 0.000 0.776 203 S HN 0.075 nan 8.310 nan 0.000 0.526 204 N N 1.056 119.718 118.700 -0.064 0.000 2.725 204 N HA -0.146 4.592 4.740 -0.002 0.000 0.249 204 N C -0.524 174.979 175.510 -0.012 0.000 1.103 204 N CA 0.964 53.988 53.050 -0.044 0.000 0.707 204 N CB -1.239 37.230 38.487 -0.031 0.000 1.043 204 N HN 0.582 nan 8.380 nan 0.000 0.553 205 T N -2.370 112.194 114.554 0.016 0.000 2.855 205 T HA 0.565 4.914 4.350 -0.002 0.000 0.281 205 T C -0.244 174.454 174.700 -0.002 0.000 1.007 205 T CA -0.756 61.355 62.100 0.018 0.000 1.009 205 T CB 2.243 71.135 68.868 0.040 0.000 0.983 205 T HN 0.051 nan 8.240 nan 0.000 0.455 206 K N 1.877 122.262 120.400 -0.025 0.000 2.207 206 K HA 0.721 5.039 4.320 -0.002 0.000 0.255 206 K C -1.268 175.295 176.600 -0.061 0.000 0.941 206 K CA -1.045 55.214 56.287 -0.046 0.000 0.825 206 K CB 2.388 34.860 32.500 -0.046 0.000 1.119 206 K HN 0.497 nan 8.250 nan 0.000 0.430 207 V N 2.098 121.958 119.914 -0.089 0.000 2.686 207 V HA 0.252 4.371 4.120 -0.002 0.000 0.306 207 V C -1.116 174.905 176.094 -0.121 0.000 1.065 207 V CA -1.057 61.180 62.300 -0.105 0.000 0.894 207 V CB 2.036 33.779 31.823 -0.133 0.000 1.004 207 V HN 0.711 nan 8.190 nan 0.000 0.424 208 D N 3.174 123.514 120.400 -0.100 0.000 2.256 208 D HA 0.669 5.308 4.640 -0.002 0.000 0.246 208 D C -0.485 175.762 176.300 -0.089 0.000 1.042 208 D CA -0.522 53.418 54.000 -0.100 0.000 0.841 208 D CB 2.472 43.233 40.800 -0.065 0.000 1.223 208 D HN 0.418 nan 8.370 nan 0.000 0.470 209 K N 1.114 121.456 120.400 -0.097 0.000 2.482 209 K HA 0.281 4.600 4.320 -0.002 0.000 0.251 209 K C -1.033 175.572 176.600 0.007 0.000 0.936 209 K CA -0.731 55.524 56.287 -0.053 0.000 0.791 209 K CB 1.610 34.064 32.500 -0.077 0.000 1.213 209 K HN 0.124 nan 8.250 nan 0.000 0.428 210 K N 3.299 123.726 120.400 0.045 0.000 2.276 210 K HA 0.328 4.647 4.320 -0.002 0.000 0.285 210 K C -1.015 175.665 176.600 0.133 0.000 1.062 210 K CA -0.601 55.743 56.287 0.095 0.000 0.918 210 K CB 0.743 33.285 32.500 0.070 0.000 1.055 210 K HN 0.362 nan 8.250 nan 0.000 0.477 211 V N 5.107 125.148 119.914 0.211 0.000 2.304 211 V HA 0.231 4.349 4.120 -0.002 0.000 0.269 211 V C -0.199 176.015 176.094 0.199 0.000 1.036 211 V CA -0.596 61.836 62.300 0.221 0.000 0.840 211 V CB 0.708 32.719 31.823 0.313 0.000 1.036 211 V HN 0.816 nan 8.190 nan 0.000 0.466 212 E N 5.832 126.115 120.200 0.139 0.000 2.212 212 E HA 0.491 4.840 4.350 -0.002 0.000 0.270 212 E C -2.373 174.282 176.600 0.092 0.000 0.956 212 E CA -1.920 54.548 56.400 0.114 0.000 0.825 212 E CB 2.103 31.853 29.700 0.083 0.000 1.167 212 E HN 0.434 nan 8.360 nan 0.000 0.400 213 P HA 0.071 nan 4.420 nan 0.000 0.271 213 P C -1.022 176.305 177.300 0.046 0.000 1.233 213 P CA -0.078 63.055 63.100 0.056 0.000 0.789 213 P CB 0.614 32.345 31.700 0.051 0.000 0.951 214 K N 0.694 121.115 120.400 0.035 0.000 2.464 214 K HA 0.300 4.618 4.320 -0.002 0.000 0.252 214 K C 0.405 177.018 176.600 0.022 0.000 1.000 214 K CA -0.360 55.945 56.287 0.029 0.000 0.951 214 K CB 0.875 33.390 32.500 0.026 0.000 1.183 214 K HN 0.369 nan 8.250 nan 0.000 0.445 215 S N 0.000 115.713 115.700 0.021 0.000 2.498 215 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 215 S CA 0.000 58.210 58.200 0.017 0.000 1.107 215 S CB 0.000 63.210 63.200 0.016 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517