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 1a1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRPP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.843 174.900 -0.094 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 2 S N -1.517 114.093 115.700 -0.151 0.000 2.549 2 S HA 0.405 4.875 4.470 -0.000 0.000 0.225 2 S C 0.341 174.589 174.600 -0.587 0.000 1.039 2 S CA 0.212 58.201 58.200 -0.352 0.000 0.942 2 S CB 0.138 63.097 63.200 -0.402 0.000 0.881 2 S HN 0.668 nan 8.310 nan 0.000 0.503 3 H N 1.396 120.480 119.070 0.024 0.000 2.930 3 H HA 0.734 5.289 4.556 -0.000 0.000 0.371 3 H C -0.954 174.408 175.328 0.057 0.000 1.169 3 H CA -0.348 55.724 56.048 0.041 0.000 1.157 3 H CB 2.050 31.831 29.762 0.032 0.000 1.789 3 H HN 0.411 nan 8.280 nan 0.000 0.547 4 S N 1.410 117.245 115.700 0.224 0.000 2.570 4 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 4 S C -0.753 173.964 174.600 0.195 0.000 1.149 4 S CA -0.987 57.317 58.200 0.173 0.000 0.837 4 S CB 2.776 66.049 63.200 0.123 0.000 1.124 4 S HN 0.582 nan 8.310 nan 0.000 0.465 5 M N 1.573 121.284 119.600 0.185 0.000 2.465 5 M HA 0.806 5.286 4.480 -0.000 0.000 0.316 5 M C -1.328 175.046 176.300 0.123 0.000 1.121 5 M CA -0.377 55.052 55.300 0.215 0.000 0.934 5 M CB 1.806 34.562 32.600 0.260 0.000 1.692 5 M HN 0.863 nan 8.290 nan 0.000 0.444 6 R N 2.481 123.010 120.500 0.048 0.000 2.584 6 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 6 R C -2.435 173.611 176.300 -0.425 0.000 1.046 6 R CA -0.402 55.559 56.100 -0.231 0.000 0.906 6 R CB 1.478 31.615 30.300 -0.272 0.000 1.215 6 R HN 0.692 nan 8.270 nan 0.000 0.449 7 Y N 3.162 123.049 120.300 -0.689 0.000 2.377 7 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 7 Y C -0.618 174.800 175.900 -0.803 0.000 1.011 7 Y CA -0.397 57.361 58.100 -0.569 0.000 1.093 7 Y CB 1.450 39.494 38.460 -0.694 0.000 1.201 7 Y HN 0.401 nan 8.280 nan 0.000 0.455 8 F N 3.186 123.169 119.950 0.055 0.000 2.460 8 F HA 0.441 4.968 4.527 -0.000 0.000 0.341 8 F C -1.111 174.826 175.800 0.227 0.000 1.130 8 F CA -1.184 56.843 58.000 0.045 0.000 0.962 8 F CB 0.845 39.856 39.000 0.018 0.000 1.171 8 F HN 0.280 nan 8.300 nan 0.000 0.436 9 Y N 1.010 121.395 120.300 0.141 0.000 2.377 9 Y HA 0.628 5.178 4.550 -0.000 0.000 0.339 9 Y C 0.116 175.959 175.900 -0.094 0.000 1.011 9 Y CA -1.983 56.092 58.100 -0.042 0.000 1.093 9 Y CB 2.158 40.700 38.460 0.138 0.000 1.201 9 Y HN 0.382 nan 8.280 nan 0.000 0.455 10 T N 2.475 116.960 114.554 -0.114 0.000 2.881 10 T HA 0.738 5.088 4.350 -0.000 0.000 0.291 10 T C -0.799 173.826 174.700 -0.125 0.000 0.990 10 T CA -0.677 61.378 62.100 -0.074 0.000 0.976 10 T CB 1.167 69.998 68.868 -0.061 0.000 0.970 10 T HN 0.685 nan 8.240 nan 0.000 0.438 11 A N 4.351 127.154 122.820 -0.028 0.000 2.318 11 A HA 0.863 5.183 4.320 -0.000 0.000 0.317 11 A C -0.562 177.078 177.584 0.094 0.000 1.159 11 A CA -0.827 51.254 52.037 0.073 0.000 0.799 11 A CB 0.495 19.572 19.000 0.127 0.000 1.194 11 A HN 0.821 nan 8.150 nan 0.000 0.479 12 M N 2.593 122.242 119.600 0.082 0.000 2.197 12 M HA 0.393 4.873 4.480 -0.000 0.000 0.301 12 M C 0.155 176.494 176.300 0.065 0.000 0.987 12 M CA -0.390 54.944 55.300 0.057 0.000 0.921 12 M CB 2.242 34.850 32.600 0.013 0.000 1.569 12 M HN 0.673 nan 8.290 nan 0.000 0.431 13 S N 2.561 118.302 115.700 0.068 0.000 2.610 13 S HA 0.766 5.235 4.470 -0.000 0.000 0.273 13 S C -0.151 174.458 174.600 0.014 0.000 1.274 13 S CA -0.919 57.318 58.200 0.062 0.000 1.023 13 S CB 0.832 64.092 63.200 0.099 0.000 0.962 13 S HN 0.876 nan 8.310 nan 0.000 0.523 14 R N -0.241 120.267 120.500 0.014 0.000 2.837 14 R HA 0.352 4.692 4.340 -0.000 0.000 0.245 14 R C -3.416 172.885 176.300 0.001 0.000 1.712 14 R CA -1.542 54.554 56.100 -0.007 0.000 1.539 14 R CB -0.217 30.080 30.300 -0.005 0.000 1.490 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA -0.015 nan 4.420 nan 0.000 0.260 15 P C 0.941 178.243 177.300 0.002 0.000 1.172 15 P CA 1.829 64.934 63.100 0.008 0.000 0.760 15 P CB 0.769 32.475 31.700 0.009 0.000 0.773 16 G N 3.234 112.037 108.800 0.006 0.000 2.176 16 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 16 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 16 G C 0.577 175.478 174.900 0.001 0.000 0.979 16 G CA -0.268 44.834 45.100 0.003 0.000 0.641 16 G HN 0.579 nan 8.290 nan 0.000 0.530 17 R N -0.010 120.491 120.500 0.002 0.000 2.698 17 R HA 0.502 4.842 4.340 -0.000 0.000 0.422 17 R C 0.950 177.253 176.300 0.006 0.000 1.073 17 R CA 0.329 56.429 56.100 0.001 0.000 1.054 17 R CB 0.682 30.979 30.300 -0.005 0.000 1.373 17 R HN 1.510 nan 8.270 nan 0.000 0.593 18 G N 1.035 109.841 108.800 0.010 0.000 2.685 18 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.387 18 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.387 18 G C -0.732 174.183 174.900 0.025 0.000 1.324 18 G CA -0.922 44.188 45.100 0.016 0.000 0.878 18 G HN 0.119 nan 8.290 nan 0.000 0.527 19 E N 0.643 120.863 120.200 0.032 0.000 2.374 19 E HA 0.410 4.760 4.350 -0.000 0.000 0.260 19 E C -2.004 174.630 176.600 0.057 0.000 1.101 19 E CA -1.318 55.108 56.400 0.044 0.000 0.907 19 E CB 0.220 29.948 29.700 0.047 0.000 1.014 19 E HN 0.262 nan 8.360 nan 0.000 0.427 20 P HA 0.037 nan 4.420 nan 0.000 0.265 20 P C -0.246 177.122 177.300 0.114 0.000 1.193 20 P CA 0.299 63.454 63.100 0.093 0.000 0.765 20 P CB 0.449 32.220 31.700 0.119 0.000 0.823 21 R N 3.466 124.025 120.500 0.099 0.000 2.357 21 R HA 0.421 4.760 4.340 -0.000 0.000 0.296 21 R C -1.200 175.193 176.300 0.155 0.000 1.052 21 R CA -0.473 55.690 56.100 0.104 0.000 0.988 21 R CB 0.166 30.490 30.300 0.039 0.000 1.025 21 R HN 0.350 nan 8.270 nan 0.000 0.469 22 F N 6.111 126.084 119.950 0.038 0.000 2.467 22 F HA 0.515 5.042 4.527 -0.000 0.000 0.336 22 F C -1.211 174.607 175.800 0.031 0.000 1.123 22 F CA -0.847 57.156 58.000 0.004 0.000 0.964 22 F CB 0.926 39.941 39.000 0.027 0.000 1.136 22 F HN 0.362 nan 8.300 nan 0.000 0.447 23 I N 5.449 125.527 120.570 -0.820 0.000 2.465 23 I HA 0.711 4.881 4.170 -0.000 0.000 0.291 23 I C -0.831 174.709 176.117 -0.962 0.000 1.014 23 I CA -0.891 60.019 61.300 -0.649 0.000 1.093 23 I CB 1.970 39.785 38.000 -0.308 0.000 1.267 23 I HN 0.771 nan 8.210 nan 0.000 0.431 24 A N 6.058 128.443 122.820 -0.725 0.000 2.374 24 A HA 0.867 5.187 4.320 -0.000 0.000 0.305 24 A C -0.946 176.517 177.584 -0.202 0.000 1.053 24 A CA -0.576 51.156 52.037 -0.509 0.000 0.726 24 A CB 1.701 20.118 19.000 -0.971 0.000 1.229 24 A HN 0.575 nan 8.150 nan 0.000 0.431 25 V N -0.329 119.631 119.914 0.076 0.000 2.876 25 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 25 V C 0.092 176.317 176.094 0.217 0.000 1.085 25 V CA -0.145 62.215 62.300 0.101 0.000 0.945 25 V CB 1.531 33.444 31.823 0.149 0.000 1.017 25 V HN 1.493 nan 8.190 nan 0.000 0.428 26 G N 1.930 110.655 108.800 -0.126 0.000 2.461 26 G HA2 0.703 4.663 3.960 -0.000 0.000 0.323 26 G HA3 0.703 4.663 3.960 -0.000 0.000 0.323 26 G C -1.982 172.726 174.900 -0.321 0.000 1.229 26 G CA -0.617 44.188 45.100 -0.492 0.000 0.941 26 G HN 0.672 nan 8.290 nan 0.000 0.477 27 Y N 0.356 120.706 120.300 0.083 0.000 2.512 27 Y HA 0.539 5.089 4.550 -0.000 0.000 0.348 27 Y C -0.243 175.957 175.900 0.499 0.000 0.990 27 Y CA -0.784 57.554 58.100 0.396 0.000 1.033 27 Y CB 2.986 41.665 38.460 0.364 0.000 1.259 27 Y HN 0.370 nan 8.280 nan 0.000 0.461 28 V N 4.638 124.924 119.914 0.621 0.000 2.376 28 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 28 V C -0.314 176.027 176.094 0.412 0.000 1.015 28 V CA -0.743 61.794 62.300 0.394 0.000 0.834 28 V CB 0.731 32.675 31.823 0.201 0.000 1.001 28 V HN 0.996 nan 8.190 nan 0.000 0.428 29 D N 3.304 123.918 120.400 0.355 0.000 3.685 29 D HA -0.226 4.414 4.640 -0.000 0.000 0.152 29 D C 0.395 176.924 176.300 0.381 0.000 0.966 29 D CA 1.656 55.840 54.000 0.308 0.000 1.085 29 D CB -0.240 40.747 40.800 0.311 0.000 0.521 29 D HN 0.663 nan 8.370 nan 0.000 0.543 30 D N 0.851 121.479 120.400 0.380 0.000 2.460 30 D HA 0.138 4.778 4.640 -0.000 0.000 0.229 30 D C -0.278 176.444 176.300 0.703 0.000 1.170 30 D CA 0.449 54.737 54.000 0.479 0.000 0.827 30 D CB 0.174 41.115 40.800 0.236 0.000 0.973 30 D HN 0.032 nan 8.370 nan 0.000 0.496 31 T N 1.018 115.949 114.554 0.629 0.000 2.809 31 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 31 T C -0.019 174.770 174.700 0.148 0.000 1.015 31 T CA -0.528 61.829 62.100 0.427 0.000 0.954 31 T CB 2.271 71.422 68.868 0.472 0.000 0.950 31 T HN -0.016 nan 8.240 nan 0.000 0.450 32 Q N 2.816 122.424 119.800 -0.320 0.000 2.314 32 Q HA 0.279 4.619 4.340 -0.000 0.000 0.258 32 Q C -0.073 175.815 176.000 -0.187 0.000 0.954 32 Q CA -0.173 55.194 55.803 -0.727 0.000 0.890 32 Q CB 0.357 28.576 28.738 -0.865 0.000 1.210 32 Q HN 0.826 nan 8.270 nan 0.000 0.410 33 F N 2.742 122.520 119.950 -0.288 0.000 2.789 33 F HA 0.325 4.852 4.527 -0.000 0.000 0.320 33 F C -0.485 175.216 175.800 -0.164 0.000 1.079 33 F CA -0.364 57.443 58.000 -0.321 0.000 1.205 33 F CB 0.440 39.161 39.000 -0.464 0.000 1.046 33 F HN 0.190 nan 8.300 nan 0.000 0.586 34 V N -0.478 119.136 119.914 -0.499 0.000 3.178 34 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 34 V C -1.016 174.995 176.094 -0.139 0.000 1.262 34 V CA -1.064 61.128 62.300 -0.179 0.000 1.030 34 V CB 1.908 33.697 31.823 -0.057 0.000 1.074 34 V HN 0.602 nan 8.190 nan 0.000 0.438 35 R N 1.772 122.269 120.500 -0.006 0.000 2.739 35 R HA 0.783 5.123 4.340 -0.000 0.000 0.271 35 R C -2.682 173.636 176.300 0.031 0.000 1.010 35 R CA -0.518 55.556 56.100 -0.043 0.000 0.897 35 R CB 2.578 32.836 30.300 -0.070 0.000 1.236 35 R HN 1.144 nan 8.270 nan 0.000 0.466 36 F N 1.529 121.339 119.950 -0.234 0.000 2.622 36 F HA 0.387 4.914 4.527 -0.000 0.000 0.318 36 F C -2.075 173.591 175.800 -0.223 0.000 1.135 36 F CA -0.637 57.243 58.000 -0.200 0.000 1.015 36 F CB 2.075 40.880 39.000 -0.325 0.000 1.275 36 F HN 0.667 nan 8.300 nan 0.000 0.457 37 D N 2.506 122.515 120.400 -0.651 0.000 2.788 37 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 37 D C 0.289 176.319 176.300 -0.451 0.000 1.236 37 D CA 0.035 53.818 54.000 -0.363 0.000 0.898 37 D CB 2.167 42.816 40.800 -0.251 0.000 1.401 37 D HN 0.478 nan 8.370 nan 0.000 0.549 38 S N 2.183 117.838 115.700 -0.076 0.000 2.515 38 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 38 S C 0.938 175.522 174.600 -0.026 0.000 0.987 38 S CA 0.491 58.720 58.200 0.048 0.000 0.936 38 S CB 0.124 63.500 63.200 0.292 0.000 0.766 38 S HN 0.358 nan 8.310 nan 0.000 0.528 39 D N 1.974 122.337 120.400 -0.062 0.000 2.340 39 D HA 0.424 5.063 4.640 -0.000 0.000 0.220 39 D C 0.750 177.002 176.300 -0.081 0.000 1.039 39 D CA 0.285 54.254 54.000 -0.053 0.000 0.866 39 D CB 0.196 40.969 40.800 -0.045 0.000 0.913 39 D HN 0.597 nan 8.370 nan 0.000 0.523 40 A N 0.275 123.015 122.820 -0.133 0.000 2.287 40 A HA 0.659 4.979 4.320 -0.000 0.000 0.273 40 A C 0.224 177.751 177.584 -0.095 0.000 1.091 40 A CA -0.344 51.615 52.037 -0.129 0.000 0.817 40 A CB 0.559 19.446 19.000 -0.189 0.000 1.069 40 A HN 0.135 nan 8.150 nan 0.000 0.492 41 A N 0.606 123.381 122.820 -0.074 0.000 2.347 41 A HA 0.545 4.865 4.320 -0.000 0.000 0.287 41 A C 0.672 178.223 177.584 -0.055 0.000 1.199 41 A CA 0.536 52.543 52.037 -0.050 0.000 0.851 41 A CB -0.585 18.390 19.000 -0.041 0.000 1.118 41 A HN 2.090 nan 8.150 nan 0.000 0.525 42 S N 1.840 117.516 115.700 -0.039 0.000 3.829 42 S HA -0.077 4.392 4.470 -0.000 0.000 0.461 42 S C -2.571 171.992 174.600 -0.062 0.000 0.849 42 S CA -0.041 58.143 58.200 -0.027 0.000 1.323 42 S CB -1.182 62.005 63.200 -0.021 0.000 0.872 42 S HN 0.712 nan 8.310 nan 0.000 0.613 43 P HA 0.282 nan 4.420 nan 0.000 0.267 43 P C -0.021 177.227 177.300 -0.086 0.000 1.209 43 P CA 0.195 63.141 63.100 -0.257 0.000 0.763 43 P CB 0.395 31.963 31.700 -0.220 0.000 0.816 44 R N 0.434 120.847 120.500 -0.144 0.000 2.663 44 R HA 0.538 4.878 4.340 -0.000 0.000 0.267 44 R C -1.076 175.384 176.300 0.267 0.000 1.038 44 R CA -0.876 55.341 56.100 0.196 0.000 0.886 44 R CB 0.497 30.873 30.300 0.127 0.000 1.249 44 R HN 0.291 nan 8.270 nan 0.000 0.463 45 T N 0.360 115.247 114.554 0.556 0.000 2.814 45 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 45 T C -0.419 174.542 174.700 0.434 0.000 0.956 45 T CA -0.064 62.386 62.100 0.583 0.000 1.123 45 T CB 0.416 69.733 68.868 0.748 0.000 0.902 45 T HN 0.595 nan 8.240 nan 0.000 0.528 46 E N 5.514 125.876 120.200 0.270 0.000 2.207 46 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 46 E C -2.439 174.251 176.600 0.150 0.000 0.927 46 E CA -2.557 53.894 56.400 0.085 0.000 0.799 46 E CB 1.791 31.476 29.700 -0.025 0.000 1.172 46 E HN 0.552 nan 8.360 nan 0.000 0.404 47 P HA 0.126 nan 4.420 nan 0.000 0.275 47 P C -0.297 176.983 177.300 -0.033 0.000 1.227 47 P CA -0.268 62.886 63.100 0.090 0.000 0.781 47 P CB 1.078 32.741 31.700 -0.061 0.000 0.906 48 R N 1.214 121.672 120.500 -0.069 0.000 2.509 48 R HA 0.326 4.666 4.340 -0.000 0.000 0.297 48 R C -1.926 174.264 176.300 -0.184 0.000 0.951 48 R CA -0.538 55.486 56.100 -0.127 0.000 1.103 48 R CB 0.133 30.352 30.300 -0.136 0.000 1.283 48 R HN 0.568 nan 8.270 nan 0.000 0.534 49 P HA 0.377 nan 4.420 nan 0.000 0.349 49 P C -2.788 174.203 177.300 -0.515 0.000 1.533 49 P CA -1.668 61.162 63.100 -0.450 0.000 1.373 49 P CB 3.467 34.709 31.700 -0.763 0.000 2.166 50 P HA -0.115 nan 4.420 nan 0.000 0.216 50 P C 1.365 178.586 177.300 -0.131 0.000 1.150 50 P CA 1.554 64.559 63.100 -0.159 0.000 0.843 50 P CB -0.337 31.346 31.700 -0.029 0.000 0.787 51 W N -1.292 120.023 121.300 0.026 0.000 2.721 51 W HA 0.036 4.696 4.660 -0.000 0.000 0.245 51 W C 1.168 177.714 176.519 0.044 0.000 1.276 51 W CA -0.024 57.335 57.345 0.025 0.000 1.342 51 W CB -1.266 28.192 29.460 -0.003 0.000 1.135 51 W HN -0.038 nan 8.180 nan 0.000 0.654 52 I N 1.597 122.002 120.570 -0.275 0.000 3.228 52 I HA -0.055 4.115 4.170 -0.000 0.000 0.279 52 I C 2.230 178.486 176.117 0.233 0.000 1.221 52 I CA 1.017 62.285 61.300 -0.052 0.000 1.458 52 I CB -0.243 37.651 38.000 -0.178 0.000 1.105 52 I HN -0.156 nan 8.210 nan 0.000 0.445 53 E N 0.383 120.669 120.200 0.143 0.000 2.219 53 E HA -0.310 4.039 4.350 -0.000 0.000 0.198 53 E C 1.825 178.551 176.600 0.209 0.000 0.998 53 E CA 1.407 57.901 56.400 0.156 0.000 0.818 53 E CB -0.228 29.485 29.700 0.022 0.000 0.741 53 E HN 0.697 nan 8.360 nan 0.000 0.477 54 Q N 0.971 120.885 119.800 0.191 0.000 2.488 54 Q HA -0.035 4.305 4.340 -0.000 0.000 0.211 54 Q C 0.061 176.193 176.000 0.220 0.000 0.967 54 Q CA 0.454 56.364 55.803 0.177 0.000 0.926 54 Q CB 0.084 28.909 28.738 0.145 0.000 0.992 54 Q HN 0.057 nan 8.270 nan 0.000 0.506 55 E N 1.865 122.234 120.200 0.281 0.000 2.392 55 E HA 0.149 4.499 4.350 -0.000 0.000 0.264 55 E C 0.297 177.138 176.600 0.402 0.000 1.024 55 E CA 0.518 57.036 56.400 0.197 0.000 0.903 55 E CB 0.663 30.168 29.700 -0.326 0.000 0.963 55 E HN 0.374 nan 8.360 nan 0.000 0.432 56 G N 2.822 111.799 108.800 0.295 0.000 2.667 56 G HA2 0.121 4.081 3.960 -0.000 0.000 0.250 56 G HA3 0.121 4.081 3.960 -0.000 0.000 0.250 56 G C -1.590 173.586 174.900 0.460 0.000 1.212 56 G CA -0.926 44.371 45.100 0.328 0.000 0.874 56 G HN 0.296 nan 8.290 nan 0.000 0.561 57 P HA -0.127 nan 4.420 nan 0.000 0.215 57 P C 1.855 179.341 177.300 0.310 0.000 1.153 57 P CA 1.559 64.873 63.100 0.357 0.000 0.853 57 P CB 0.164 31.993 31.700 0.215 0.000 0.788 58 E N -0.677 119.664 120.200 0.234 0.000 2.118 58 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 58 E C 2.111 178.801 176.600 0.150 0.000 0.992 58 E CA 1.401 57.904 56.400 0.171 0.000 0.804 58 E CB -1.651 28.140 29.700 0.152 0.000 0.741 58 E HN 0.363 nan 8.360 nan 0.000 0.458 59 Y N 0.667 120.981 120.300 0.023 0.000 2.145 59 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 59 Y C 1.983 177.713 175.900 -0.283 0.000 1.145 59 Y CA 1.935 59.927 58.100 -0.179 0.000 1.148 59 Y CB -0.543 37.745 38.460 -0.288 0.000 0.981 59 Y HN -0.044 nan 8.280 nan 0.000 0.507 60 W N 0.888 122.323 121.300 0.224 0.000 2.388 60 W HA -0.135 4.525 4.660 -0.000 0.000 0.294 60 W C 2.056 178.591 176.519 0.027 0.000 1.212 60 W CA 1.155 58.572 57.345 0.120 0.000 1.271 60 W CB -0.326 29.249 29.460 0.192 0.000 1.126 60 W HN 0.084 nan 8.180 nan 0.000 0.535 61 D N -0.262 120.254 120.400 0.193 0.000 2.123 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 61 D C 2.024 178.318 176.300 -0.011 0.000 0.976 61 D CA 1.156 55.220 54.000 0.107 0.000 0.831 61 D CB -0.445 40.417 40.800 0.104 0.000 0.974 61 D HN 0.019 nan 8.370 nan 0.000 0.469 62 R N 1.141 121.589 120.500 -0.086 0.000 2.073 62 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 62 R C 1.819 177.930 176.300 -0.314 0.000 1.134 62 R CA 1.305 57.297 56.100 -0.180 0.000 0.952 62 R CB -0.304 29.880 30.300 -0.194 0.000 0.850 62 R HN 0.127 nan 8.270 nan 0.000 0.433 63 N N -0.887 117.562 118.700 -0.418 0.000 2.069 63 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 63 N C 1.455 176.718 175.510 -0.411 0.000 1.031 63 N CA 2.111 54.824 53.050 -0.561 0.000 0.852 63 N CB -0.210 38.011 38.487 -0.443 0.000 1.018 63 N HN 0.314 nan 8.380 nan 0.000 0.423 64 T N 1.658 116.175 114.554 -0.062 0.000 2.746 64 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 64 T C 1.971 176.645 174.700 -0.043 0.000 1.039 64 T CA 1.091 63.253 62.100 0.102 0.000 1.142 64 T CB -0.179 68.836 68.868 0.244 0.000 0.866 64 T HN 0.310 nan 8.240 nan 0.000 0.444 65 Q N 0.204 119.947 119.800 -0.095 0.000 2.061 65 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 65 Q C 2.340 178.216 176.000 -0.207 0.000 0.984 65 Q CA 1.379 57.115 55.803 -0.111 0.000 0.846 65 Q CB -0.345 28.332 28.738 -0.102 0.000 0.902 65 Q HN 0.508 nan 8.270 nan 0.000 0.421 66 I N -0.353 120.013 120.570 -0.340 0.000 2.179 66 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 66 I C 1.687 177.532 176.117 -0.454 0.000 1.088 66 I CA 1.000 62.039 61.300 -0.434 0.000 1.357 66 I CB -0.152 37.494 38.000 -0.590 0.000 1.051 66 I HN 0.154 nan 8.210 nan 0.000 0.409 67 F N 1.146 120.822 119.950 -0.457 0.000 2.259 67 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 67 F C 2.399 177.703 175.800 -0.827 0.000 1.088 67 F CA 1.049 58.570 58.000 -0.798 0.000 1.358 67 F CB -0.817 37.398 39.000 -1.309 0.000 1.040 67 F HN -0.070 nan 8.300 nan 0.000 0.505 68 K N -0.479 119.724 120.400 -0.327 0.000 2.097 68 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 68 K C 1.993 178.519 176.600 -0.123 0.000 1.050 68 K CA 1.719 57.962 56.287 -0.075 0.000 0.938 68 K CB -0.449 32.087 32.500 0.060 0.000 0.718 68 K HN 0.142 nan 8.250 nan 0.000 0.442 69 T N 0.978 115.428 114.554 -0.173 0.000 2.746 69 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 69 T C 1.483 176.045 174.700 -0.230 0.000 1.039 69 T CA 1.476 63.476 62.100 -0.166 0.000 1.142 69 T CB -0.321 68.450 68.868 -0.163 0.000 0.866 69 T HN 0.283 nan 8.240 nan 0.000 0.444 70 N N 0.390 118.873 118.700 -0.362 0.000 2.104 70 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 70 N C 1.949 177.122 175.510 -0.561 0.000 1.024 70 N CA 1.646 54.370 53.050 -0.543 0.000 0.853 70 N CB -0.221 37.638 38.487 -1.046 0.000 1.008 70 N HN 0.281 nan 8.380 nan 0.000 0.424 71 T N 0.643 114.904 114.554 -0.489 0.000 2.684 71 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 71 T C 1.691 176.372 174.700 -0.032 0.000 1.036 71 T CA 1.060 63.079 62.100 -0.134 0.000 1.148 71 T CB -0.200 68.734 68.868 0.110 0.000 0.863 71 T HN 0.231 nan 8.240 nan 0.000 0.436 72 Q N 0.600 120.365 119.800 -0.059 0.000 2.016 72 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 72 Q C 2.721 178.688 176.000 -0.055 0.000 0.978 72 Q CA 1.379 57.161 55.803 -0.035 0.000 0.833 72 Q CB -1.296 27.417 28.738 -0.043 0.000 0.895 72 Q HN 0.421 nan 8.270 nan 0.000 0.427 73 T N 0.596 115.082 114.554 -0.114 0.000 2.665 73 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 73 T C 1.607 176.188 174.700 -0.199 0.000 1.035 73 T CA 1.361 63.359 62.100 -0.171 0.000 1.151 73 T CB -0.324 68.403 68.868 -0.235 0.000 0.862 73 T HN 0.262 nan 8.240 nan 0.000 0.438 74 Y N 1.082 121.325 120.300 -0.095 0.000 2.352 74 Y HA 0.035 4.585 4.550 -0.000 0.000 0.292 74 Y C 2.569 178.480 175.900 0.018 0.000 1.136 74 Y CA 0.834 58.928 58.100 -0.010 0.000 1.227 74 Y CB -0.113 38.367 38.460 0.034 0.000 0.991 74 Y HN 0.094 nan 8.280 nan 0.000 0.545 75 R N -0.160 120.410 120.500 0.116 0.000 2.081 75 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 75 R C 2.151 178.468 176.300 0.028 0.000 1.131 75 R CA 1.667 57.816 56.100 0.082 0.000 0.960 75 R CB -0.252 30.084 30.300 0.060 0.000 0.856 75 R HN 0.390 nan 8.270 nan 0.000 0.436 76 E N 0.264 120.455 120.200 -0.014 0.000 2.072 76 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 76 E C 1.658 178.211 176.600 -0.080 0.000 0.985 76 E CA 1.466 57.837 56.400 -0.048 0.000 0.801 76 E CB 0.167 29.832 29.700 -0.060 0.000 0.750 76 E HN 0.167 nan 8.360 nan 0.000 0.452 77 S N 0.533 116.179 115.700 -0.091 0.000 2.383 77 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 77 S C 1.926 176.455 174.600 -0.118 0.000 1.026 77 S CA 0.722 58.845 58.200 -0.128 0.000 0.981 77 S CB -0.172 62.935 63.200 -0.155 0.000 0.818 77 S HN 0.249 nan 8.310 nan 0.000 0.472 78 L N 1.006 122.230 121.223 0.001 0.000 2.083 78 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 78 L C 2.762 179.610 176.870 -0.038 0.000 1.083 78 L CA 1.170 56.037 54.840 0.044 0.000 0.752 78 L CB -0.343 41.802 42.059 0.144 0.000 0.899 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 R N -0.039 120.427 120.500 -0.056 0.000 2.073 79 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 79 R C 2.048 178.228 176.300 -0.200 0.000 1.134 79 R CA 1.892 57.943 56.100 -0.082 0.000 0.952 79 R CB -0.582 29.684 30.300 -0.057 0.000 0.850 79 R HN 0.538 nan 8.270 nan 0.000 0.433 80 N N 0.417 118.939 118.700 -0.296 0.000 2.043 80 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 80 N C 1.688 176.573 175.510 -1.042 0.000 1.037 80 N CA 1.027 53.724 53.050 -0.588 0.000 0.851 80 N CB -0.166 38.010 38.487 -0.518 0.000 1.027 80 N HN -0.005 nan 8.380 nan 0.000 0.422 81 L N 1.362 122.087 121.223 -0.831 0.000 2.131 81 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 81 L C 2.419 179.049 176.870 -0.400 0.000 1.092 81 L CA 1.268 55.639 54.840 -0.782 0.000 0.759 81 L CB -0.605 40.904 42.059 -0.916 0.000 0.903 81 L HN 0.162 nan 8.230 nan 0.000 0.435 82 R N -0.257 120.089 120.500 -0.256 0.000 2.083 82 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 82 R C 2.165 178.429 176.300 -0.060 0.000 1.137 82 R CA 1.643 57.691 56.100 -0.087 0.000 0.951 82 R CB -0.706 29.577 30.300 -0.029 0.000 0.851 82 R HN 0.471 nan 8.270 nan 0.000 0.434 83 G N -0.222 108.490 108.800 -0.145 0.000 2.421 83 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 83 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 83 G C 1.056 175.959 174.900 0.005 0.000 1.171 83 G CA 0.543 45.600 45.100 -0.072 0.000 0.775 83 G HN 0.321 nan 8.290 nan 0.000 0.543 84 Y N -0.334 119.870 120.300 -0.160 0.000 2.384 84 Y HA -0.051 4.499 4.550 -0.000 0.000 0.289 84 Y C 1.773 177.435 175.900 -0.396 0.000 1.152 84 Y CA -0.024 57.891 58.100 -0.308 0.000 1.258 84 Y CB -0.695 37.490 38.460 -0.459 0.000 0.979 84 Y HN 0.345 nan 8.280 nan 0.000 0.549 85 Y N -0.399 119.941 120.300 0.067 0.000 2.507 85 Y HA 0.186 4.736 4.550 -0.000 0.000 0.254 85 Y C 0.409 176.329 175.900 0.034 0.000 1.171 85 Y CA -0.758 57.372 58.100 0.050 0.000 1.238 85 Y CB -0.269 38.220 38.460 0.049 0.000 1.148 85 Y HN 0.058 nan 8.280 nan 0.000 0.525 86 N N 1.002 119.776 118.700 0.123 0.000 2.721 86 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 86 N C -0.519 175.045 175.510 0.091 0.000 1.072 86 N CA 0.788 53.889 53.050 0.085 0.000 0.710 86 N CB -1.332 37.199 38.487 0.073 0.000 0.993 86 N HN 0.542 nan 8.380 nan 0.000 0.547 87 Q N 0.141 119.999 119.800 0.095 0.000 2.260 87 Q HA 0.425 4.765 4.340 -0.000 0.000 0.238 87 Q C 0.413 176.467 176.000 0.090 0.000 0.948 87 Q CA -0.511 55.348 55.803 0.094 0.000 0.895 87 Q CB 0.888 29.663 28.738 0.061 0.000 1.218 87 Q HN 0.356 nan 8.270 nan 0.000 0.470 88 S N 0.373 116.136 115.700 0.106 0.000 2.585 88 S HA 0.061 4.531 4.470 -0.000 0.000 0.273 88 S C 0.362 175.024 174.600 0.105 0.000 1.339 88 S CA -0.648 57.604 58.200 0.087 0.000 1.028 88 S CB 0.845 64.088 63.200 0.072 0.000 0.906 88 S HN 0.612 nan 8.310 nan 0.000 0.528 89 E N 0.786 121.029 120.200 0.073 0.000 2.478 89 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 89 E C 1.697 178.335 176.600 0.064 0.000 1.046 89 E CA 0.582 57.025 56.400 0.071 0.000 0.870 89 E CB -0.199 29.529 29.700 0.045 0.000 0.818 89 E HN 0.793 nan 8.360 nan 0.000 0.527 90 A N 1.089 123.943 122.820 0.057 0.000 2.132 90 A HA 0.175 4.495 4.320 -0.000 0.000 0.213 90 A C 1.352 178.942 177.584 0.009 0.000 1.154 90 A CA 0.514 52.569 52.037 0.031 0.000 0.753 90 A CB 0.068 19.082 19.000 0.023 0.000 0.826 90 A HN 0.219 nan 8.150 nan 0.000 0.469 91 G N -0.582 108.233 108.800 0.026 0.000 2.476 91 G HA2 0.460 4.420 3.960 -0.000 0.000 0.286 91 G HA3 0.460 4.420 3.960 -0.000 0.000 0.286 91 G C -0.339 174.408 174.900 -0.254 0.000 1.177 91 G CA -0.135 44.903 45.100 -0.104 0.000 0.870 91 G HN 0.145 nan 8.290 nan 0.000 0.528 92 S N 0.431 115.890 115.700 -0.401 0.000 2.508 92 S HA 0.541 5.010 4.470 -0.000 0.000 0.284 92 S C -0.534 173.641 174.600 -0.708 0.000 1.192 92 S CA -0.511 57.475 58.200 -0.356 0.000 1.070 92 S CB 0.745 63.824 63.200 -0.202 0.000 1.004 92 S HN 0.579 nan 8.310 nan 0.000 0.493 93 H N 0.928 119.969 119.070 -0.049 0.000 2.928 93 H HA 0.566 5.122 4.556 -0.000 0.000 0.371 93 H C -0.910 174.374 175.328 -0.073 0.000 1.186 93 H CA -0.634 55.334 56.048 -0.133 0.000 1.134 93 H CB 1.451 31.146 29.762 -0.111 0.000 1.824 93 H HN 0.407 nan 8.280 nan 0.000 0.554 94 I N 2.272 122.830 120.570 -0.021 0.000 2.533 94 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 94 I C -0.430 175.756 176.117 0.115 0.000 1.056 94 I CA -0.455 60.868 61.300 0.039 0.000 1.057 94 I CB 2.282 40.276 38.000 -0.010 0.000 1.240 94 I HN 0.230 nan 8.210 nan 0.000 0.423 95 I N 5.737 126.431 120.570 0.207 0.000 2.378 95 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 95 I C -0.522 175.717 176.117 0.204 0.000 0.992 95 I CA -0.440 61.025 61.300 0.275 0.000 1.154 95 I CB 1.683 39.914 38.000 0.385 0.000 1.315 95 I HN 0.513 nan 8.210 nan 0.000 0.448 96 Q N 5.625 125.556 119.800 0.218 0.000 2.345 96 Q HA 0.646 4.985 4.340 -0.000 0.000 0.268 96 Q C -0.831 175.334 176.000 0.276 0.000 1.054 96 Q CA -0.909 55.015 55.803 0.203 0.000 0.835 96 Q CB 3.252 32.090 28.738 0.166 0.000 1.339 96 Q HN 0.461 nan 8.270 nan 0.000 0.447 97 R N 2.326 122.992 120.500 0.277 0.000 2.621 97 R HA 0.606 4.946 4.340 -0.000 0.000 0.284 97 R C -1.636 174.733 176.300 0.116 0.000 0.998 97 R CA -0.484 55.782 56.100 0.276 0.000 0.895 97 R CB 1.401 31.937 30.300 0.394 0.000 1.195 97 R HN 0.772 nan 8.270 nan 0.000 0.450 98 M N 3.121 122.773 119.600 0.088 0.000 2.267 98 M HA 0.481 4.960 4.480 -0.000 0.000 0.289 98 M C -1.826 174.464 176.300 -0.018 0.000 1.043 98 M CA -0.893 54.310 55.300 -0.160 0.000 0.928 98 M CB 1.979 34.457 32.600 -0.204 0.000 1.613 98 M HN 0.605 nan 8.290 nan 0.000 0.450 99 Y N 0.353 120.547 120.300 -0.178 0.000 2.625 99 Y HA 1.018 5.568 4.550 -0.000 0.000 0.338 99 Y C -0.467 175.478 175.900 0.075 0.000 1.123 99 Y CA -0.326 57.774 58.100 0.000 0.000 1.046 99 Y CB 1.492 39.968 38.460 0.027 0.000 1.299 99 Y HN 1.183 nan 8.280 nan 0.000 0.464 100 G N -0.564 108.445 108.800 0.348 0.000 2.343 100 G HA2 0.425 4.385 3.960 -0.000 0.000 0.289 100 G HA3 0.425 4.385 3.960 -0.000 0.000 0.289 100 G C -1.683 173.414 174.900 0.328 0.000 1.295 100 G CA -0.498 44.790 45.100 0.313 0.000 0.869 100 G HN 1.539 nan 8.290 nan 0.000 0.522 101 c N -0.666 118.088 118.600 0.258 0.000 2.561 101 c HA 0.894 5.463 4.570 -0.000 0.000 0.319 101 c C -1.152 173.053 174.090 0.192 0.000 1.198 101 c CA -1.275 55.186 56.329 0.221 0.000 1.665 101 c CB 1.576 44.175 42.510 0.148 0.000 2.258 101 c HN 0.670 nan 8.230 nan 0.000 0.493 102 D N 1.784 122.294 120.400 0.184 0.000 2.278 102 D HA 0.702 5.342 4.640 -0.000 0.000 0.245 102 D C -0.687 175.672 176.300 0.098 0.000 1.052 102 D CA -0.077 54.011 54.000 0.146 0.000 0.834 102 D CB 1.840 42.742 40.800 0.171 0.000 1.194 102 D HN 0.378 nan 8.370 nan 0.000 0.481 103 L N 1.322 122.599 121.223 0.089 0.000 2.334 103 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 103 L C 1.103 177.999 176.870 0.043 0.000 1.014 103 L CA -0.549 54.331 54.840 0.067 0.000 0.815 103 L CB 1.824 43.937 42.059 0.090 0.000 1.268 103 L HN 0.429 nan 8.230 nan 0.000 0.428 104 G N 1.860 110.675 108.800 0.024 0.000 2.543 104 G HA2 0.426 4.386 3.960 -0.000 0.000 0.290 104 G HA3 0.426 4.386 3.960 -0.000 0.000 0.290 104 G C -2.028 172.869 174.900 -0.004 0.000 1.310 104 G CA -0.873 44.228 45.100 0.002 0.000 1.025 104 G HN 0.555 nan 8.290 nan 0.000 0.502 105 P HA -0.030 nan 4.420 nan 0.000 0.222 105 P C 1.295 178.599 177.300 0.006 0.000 1.147 105 P CA 1.257 64.347 63.100 -0.018 0.000 0.790 105 P CB 0.173 31.856 31.700 -0.028 0.000 0.780 106 D N -1.521 118.881 120.400 0.004 0.000 2.363 106 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 106 D C 1.435 177.740 176.300 0.009 0.000 0.994 106 D CA 1.078 55.081 54.000 0.004 0.000 0.890 106 D CB -0.658 40.141 40.800 -0.002 0.000 0.906 106 D HN 0.220 nan 8.370 nan 0.000 0.530 107 G N 0.791 109.604 108.800 0.021 0.000 2.176 107 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 107 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 107 G C 0.387 175.293 174.900 0.010 0.000 0.979 107 G CA 0.094 45.208 45.100 0.023 0.000 0.641 107 G HN 0.447 nan 8.290 nan 0.000 0.530 108 R N -0.591 119.913 120.500 0.006 0.000 2.500 108 R HA 0.604 4.943 4.340 -0.000 0.000 0.277 108 R C 0.371 176.676 176.300 0.008 0.000 1.026 108 R CA -0.963 55.138 56.100 0.001 0.000 1.058 108 R CB 0.919 31.215 30.300 -0.005 0.000 1.078 108 R HN 0.223 nan 8.270 nan 0.000 0.509 109 L N 3.296 124.522 121.223 0.005 0.000 2.615 109 L HA -0.074 4.266 4.340 -0.000 0.000 0.271 109 L C 0.377 177.253 176.870 0.009 0.000 1.183 109 L CA 0.519 55.367 54.840 0.013 0.000 0.933 109 L CB 0.304 42.367 42.059 0.005 0.000 1.199 109 L HN 0.634 nan 8.230 nan 0.000 0.487 110 L N 5.233 126.468 121.223 0.020 0.000 2.102 110 L HA 0.245 4.585 4.340 -0.000 0.000 0.202 110 L C 0.954 177.824 176.870 0.001 0.000 1.076 110 L CA 1.216 56.065 54.840 0.015 0.000 0.761 110 L CB -0.415 41.662 42.059 0.030 0.000 0.921 110 L HN 0.926 nan 8.230 nan 0.000 0.444 111 R N -2.607 117.896 120.500 0.006 0.000 2.753 111 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 111 R C -0.692 175.572 176.300 -0.059 0.000 1.034 111 R CA -0.385 55.680 56.100 -0.058 0.000 0.869 111 R CB 0.195 30.418 30.300 -0.129 0.000 1.264 111 R HN -0.052 nan 8.270 nan 0.000 0.481 112 G N 0.656 109.380 108.800 -0.127 0.000 2.461 112 G HA2 0.644 4.604 3.960 -0.000 0.000 0.329 112 G HA3 0.644 4.604 3.960 -0.000 0.000 0.329 112 G C -1.085 173.668 174.900 -0.244 0.000 1.170 112 G CA -0.521 44.552 45.100 -0.045 0.000 0.935 112 G HN 0.561 nan 8.290 nan 0.000 0.492 113 H N -0.334 118.800 119.070 0.108 0.000 2.930 113 H HA 0.471 5.027 4.556 -0.000 0.000 0.371 113 H C -1.716 173.711 175.328 0.165 0.000 1.169 113 H CA -0.518 55.596 56.048 0.111 0.000 1.157 113 H CB 3.018 32.837 29.762 0.096 0.000 1.789 113 H HN 0.587 nan 8.280 nan 0.000 0.547 114 D N 1.795 122.368 120.400 0.289 0.000 2.484 114 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 114 D C -1.335 175.154 176.300 0.315 0.000 1.322 114 D CA -0.238 53.937 54.000 0.292 0.000 0.913 114 D CB 1.249 42.186 40.800 0.228 0.000 1.559 114 D HN 0.447 nan 8.370 nan 0.000 0.565 115 Q N 1.305 121.288 119.800 0.306 0.000 2.359 115 Q HA 0.776 5.116 4.340 -0.000 0.000 0.274 115 Q C -1.238 174.957 176.000 0.325 0.000 1.074 115 Q CA -0.997 54.992 55.803 0.311 0.000 0.810 115 Q CB 2.494 31.380 28.738 0.246 0.000 1.342 115 Q HN 0.310 nan 8.270 nan 0.000 0.427 116 S N 0.383 116.305 115.700 0.369 0.000 2.570 116 S HA 0.910 5.379 4.470 -0.000 0.000 0.286 116 S C -1.385 173.438 174.600 0.372 0.000 1.099 116 S CA -0.683 57.750 58.200 0.389 0.000 0.913 116 S CB 1.857 65.349 63.200 0.487 0.000 1.085 116 S HN 0.665 nan 8.310 nan 0.000 0.480 117 A N 1.480 124.495 122.820 0.325 0.000 2.469 117 A HA 0.826 5.146 4.320 -0.000 0.000 0.299 117 A C -2.131 175.628 177.584 0.291 0.000 1.098 117 A CA -0.535 51.683 52.037 0.303 0.000 0.737 117 A CB 1.260 20.390 19.000 0.217 0.000 1.312 117 A HN 0.747 nan 8.150 nan 0.000 0.414 118 Y N 0.971 121.330 120.300 0.098 0.000 2.338 118 Y HA 0.422 4.972 4.550 -0.000 0.000 0.333 118 Y C -0.314 175.591 175.900 0.008 0.000 0.968 118 Y CA -1.076 57.018 58.100 -0.011 0.000 1.123 118 Y CB 1.119 39.510 38.460 -0.115 0.000 1.165 118 Y HN 0.882 nan 8.280 nan 0.000 0.452 119 D N 4.345 124.544 120.400 -0.334 0.000 2.751 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 119 D C 1.176 177.423 176.300 -0.089 0.000 1.149 119 D CA 1.943 55.783 54.000 -0.267 0.000 0.682 119 D CB -1.179 39.386 40.800 -0.392 0.000 1.068 119 D HN 1.274 nan 8.370 nan 0.000 0.429 120 G N -0.273 108.522 108.800 -0.009 0.000 2.143 120 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.249 120 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.249 120 G C 0.144 175.078 174.900 0.058 0.000 0.981 120 G CA 0.781 45.898 45.100 0.029 0.000 0.665 120 G HN 0.723 nan 8.290 nan 0.000 0.528 121 K N 0.284 120.736 120.400 0.087 0.000 2.371 121 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 121 K C -1.124 175.588 176.600 0.186 0.000 0.934 121 K CA -1.092 55.264 56.287 0.115 0.000 0.798 121 K CB 2.001 34.555 32.500 0.091 0.000 1.204 121 K HN -0.102 nan 8.250 nan 0.000 0.427 122 D N 1.872 122.377 120.400 0.175 0.000 2.571 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.231 122 D C -0.048 176.421 176.300 0.281 0.000 1.133 122 D CA 0.604 54.730 54.000 0.210 0.000 0.862 122 D CB 0.250 41.144 40.800 0.157 0.000 1.179 122 D HN 0.631 nan 8.370 nan 0.000 0.474 123 Y N 2.330 122.733 120.300 0.171 0.000 2.886 123 Y HA 0.395 4.944 4.550 -0.000 0.000 0.244 123 Y C -0.028 175.943 175.900 0.118 0.000 1.017 123 Y CA -0.064 58.134 58.100 0.164 0.000 1.389 123 Y CB 0.686 39.263 38.460 0.194 0.000 1.477 123 Y HN 0.425 nan 8.280 nan 0.000 0.466 124 I N 0.920 121.589 120.570 0.165 0.000 2.752 124 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 124 I C -1.894 174.422 176.117 0.333 0.000 1.219 124 I CA -0.982 60.384 61.300 0.110 0.000 1.030 124 I CB 2.072 40.017 38.000 -0.092 0.000 1.259 124 I HN 0.183 nan 8.210 nan 0.000 0.423 125 A N 6.268 129.321 122.820 0.388 0.000 2.486 125 A HA 0.652 4.972 4.320 -0.000 0.000 0.300 125 A C -1.735 176.132 177.584 0.471 0.000 1.048 125 A CA -0.520 51.766 52.037 0.416 0.000 0.696 125 A CB 1.682 20.839 19.000 0.262 0.000 1.278 125 A HN 0.652 nan 8.150 nan 0.000 0.405 126 L N 2.021 123.450 121.223 0.344 0.000 2.380 126 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 126 L C 0.105 176.934 176.870 -0.069 0.000 1.138 126 L CA 0.025 54.798 54.840 -0.111 0.000 0.832 126 L CB 0.189 42.093 42.059 -0.258 0.000 1.124 126 L HN 0.719 nan 8.230 nan 0.000 0.454 127 N N 2.786 121.393 118.700 -0.155 0.000 2.381 127 N HA 0.019 4.759 4.740 -0.000 0.000 0.254 127 N C 0.650 176.091 175.510 -0.115 0.000 1.264 127 N CA -0.179 52.818 53.050 -0.087 0.000 0.942 127 N CB 0.629 39.068 38.487 -0.080 0.000 1.190 127 N HN 0.730 nan 8.380 nan 0.000 0.495 128 E N 0.156 120.303 120.200 -0.088 0.000 2.209 128 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 128 E C 0.287 176.824 176.600 -0.104 0.000 0.993 128 E CA 1.297 57.633 56.400 -0.106 0.000 0.819 128 E CB 0.074 29.725 29.700 -0.081 0.000 0.745 128 E HN 0.551 nan 8.360 nan 0.000 0.477 129 D N 0.080 120.420 120.400 -0.100 0.000 2.350 129 D HA -0.181 4.459 4.640 -0.000 0.000 0.216 129 D C 1.032 177.260 176.300 -0.120 0.000 0.968 129 D CA 0.457 54.400 54.000 -0.096 0.000 0.894 129 D CB -0.415 40.334 40.800 -0.085 0.000 0.909 129 D HN 0.367 nan 8.370 nan 0.000 0.520 130 L N -0.759 120.367 121.223 -0.162 0.000 4.001 130 L HA -0.260 4.080 4.340 -0.000 0.000 0.413 130 L C 0.475 177.207 176.870 -0.230 0.000 1.185 130 L CA 0.630 55.353 54.840 -0.196 0.000 0.963 130 L CB -2.417 39.569 42.059 -0.122 0.000 1.976 130 L HN 0.107 nan 8.230 nan 0.000 0.939 131 S N -2.622 112.926 115.700 -0.253 0.000 2.691 131 S HA 0.163 4.633 4.470 -0.000 0.000 0.258 131 S C 0.546 174.974 174.600 -0.287 0.000 1.078 131 S CA 0.344 58.412 58.200 -0.220 0.000 1.000 131 S CB 1.068 64.196 63.200 -0.121 0.000 0.942 131 S HN 0.608 nan 8.310 nan 0.000 0.521 132 S N 0.035 115.535 115.700 -0.334 0.000 2.677 132 S HA 0.807 5.277 4.470 -0.000 0.000 0.304 132 S C -1.599 172.747 174.600 -0.424 0.000 1.108 132 S CA -0.888 57.141 58.200 -0.285 0.000 0.944 132 S CB 1.156 64.303 63.200 -0.089 0.000 1.127 132 S HN 0.386 nan 8.310 nan 0.000 0.511 133 W N -0.094 121.236 121.300 0.051 0.000 2.706 133 W HA 0.607 5.267 4.660 -0.000 0.000 0.346 133 W C -0.492 176.046 176.519 0.031 0.000 1.071 133 W CA -0.652 56.733 57.345 0.065 0.000 1.206 133 W CB 2.004 31.520 29.460 0.093 0.000 1.413 133 W HN 0.545 nan 8.180 nan 0.000 0.542 134 T N 2.392 117.130 114.554 0.307 0.000 2.864 134 T HA 0.584 4.934 4.350 -0.000 0.000 0.310 134 T C -0.310 174.460 174.700 0.117 0.000 1.040 134 T CA -0.439 61.758 62.100 0.162 0.000 0.977 134 T CB 0.363 69.301 68.868 0.118 0.000 0.976 134 T HN 0.488 nan 8.240 nan 0.000 0.459 135 A N 2.176 125.012 122.820 0.026 0.000 2.309 135 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 135 A C 1.385 178.915 177.584 -0.090 0.000 1.165 135 A CA -0.499 51.469 52.037 -0.114 0.000 0.821 135 A CB 0.447 19.327 19.000 -0.200 0.000 1.102 135 A HN 0.919 nan 8.150 nan 0.000 0.500 136 A N 1.933 124.687 122.820 -0.111 0.000 2.119 136 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 136 A C 0.555 178.129 177.584 -0.016 0.000 1.152 136 A CA 1.611 53.635 52.037 -0.022 0.000 0.708 136 A CB -0.422 18.606 19.000 0.047 0.000 0.805 136 A HN 0.986 nan 8.150 nan 0.000 0.460 137 D N -5.121 115.234 120.400 -0.075 0.000 2.779 137 D HA 0.170 4.810 4.640 -0.000 0.000 0.331 137 D C 0.575 176.799 176.300 -0.128 0.000 1.331 137 D CA 0.269 54.242 54.000 -0.045 0.000 0.866 137 D CB -0.315 40.521 40.800 0.060 0.000 1.409 137 D HN -0.040 nan 8.370 nan 0.000 0.486 138 T N -3.054 111.430 114.554 -0.116 0.000 2.929 138 T HA 0.035 4.385 4.350 -0.000 0.000 0.271 138 T C 1.772 176.299 174.700 -0.289 0.000 1.085 138 T CA 1.370 63.363 62.100 -0.177 0.000 1.125 138 T CB -0.542 68.246 68.868 -0.134 0.000 0.874 138 T HN 0.590 nan 8.240 nan 0.000 0.494 139 A N 1.841 124.463 122.820 -0.330 0.000 1.872 139 A HA 0.494 4.814 4.320 -0.000 0.000 0.214 139 A C 2.817 180.124 177.584 -0.461 0.000 1.187 139 A CA 1.360 53.110 52.037 -0.477 0.000 0.614 139 A CB -1.346 17.164 19.000 -0.816 0.000 0.826 139 A HN 0.686 nan 8.150 nan 0.000 0.442 140 A N -0.471 122.034 122.820 -0.525 0.000 2.024 140 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 140 A C 2.035 179.257 177.584 -0.603 0.000 1.164 140 A CA 1.615 53.101 52.037 -0.917 0.000 0.643 140 A CB -0.572 17.813 19.000 -1.025 0.000 0.806 140 A HN 0.677 nan 8.150 nan 0.000 0.451 141 Q N -0.666 118.870 119.800 -0.440 0.000 2.226 141 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 141 Q C 1.775 177.534 176.000 -0.401 0.000 0.975 141 Q CA 1.002 56.595 55.803 -0.350 0.000 0.866 141 Q CB -0.242 28.345 28.738 -0.252 0.000 0.915 141 Q HN 0.611 nan 8.270 nan 0.000 0.440 142 I N 0.339 120.593 120.570 -0.527 0.000 2.202 142 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 142 I C 2.139 177.947 176.117 -0.516 0.000 1.091 142 I CA 1.446 62.396 61.300 -0.584 0.000 1.368 142 I CB -1.475 35.897 38.000 -1.046 0.000 1.058 142 I HN 0.155 nan 8.210 nan 0.000 0.410 143 T N 0.529 114.748 114.554 -0.560 0.000 2.746 143 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 143 T C 1.869 176.026 174.700 -0.905 0.000 1.039 143 T CA 1.610 63.281 62.100 -0.714 0.000 1.142 143 T CB -0.242 68.208 68.868 -0.697 0.000 0.866 143 T HN 0.377 nan 8.240 nan 0.000 0.444 144 Q N 0.804 120.179 119.800 -0.709 0.000 2.077 144 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 144 Q C 2.466 178.271 176.000 -0.324 0.000 0.989 144 Q CA 1.544 57.009 55.803 -0.565 0.000 0.853 144 Q CB -0.052 28.482 28.738 -0.340 0.000 0.907 144 Q HN 0.448 nan 8.270 nan 0.000 0.418 145 R N 0.021 120.370 120.500 -0.253 0.000 2.096 145 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 145 R C 2.393 178.639 176.300 -0.089 0.000 1.127 145 R CA 1.497 57.517 56.100 -0.134 0.000 0.968 145 R CB -0.115 30.103 30.300 -0.136 0.000 0.861 145 R HN 0.244 nan 8.270 nan 0.000 0.440 146 K N -0.368 119.945 120.400 -0.145 0.000 2.057 146 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 146 K C 1.895 178.573 176.600 0.131 0.000 1.049 146 K CA 1.316 57.581 56.287 -0.037 0.000 0.931 146 K CB -0.089 32.361 32.500 -0.083 0.000 0.714 146 K HN 0.201 nan 8.250 nan 0.000 0.440 147 W N 1.796 122.984 121.300 -0.186 0.000 2.381 147 W HA -0.078 4.582 4.660 -0.000 0.000 0.301 147 W C 1.877 178.387 176.519 -0.014 0.000 1.205 147 W CA 0.612 57.851 57.345 -0.177 0.000 1.285 147 W CB -0.844 28.315 29.460 -0.501 0.000 1.133 147 W HN 0.207 nan 8.180 nan 0.000 0.521 148 E N -0.079 120.250 120.200 0.215 0.000 2.085 148 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 148 E C 2.319 178.999 176.600 0.132 0.000 0.994 148 E CA 1.616 58.143 56.400 0.212 0.000 0.801 148 E CB -0.453 29.341 29.700 0.158 0.000 0.743 148 E HN 0.124 nan 8.360 nan 0.000 0.453 149 A N 1.092 123.966 122.820 0.089 0.000 1.972 149 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 149 A C 2.233 179.854 177.584 0.062 0.000 1.169 149 A CA 1.547 53.619 52.037 0.058 0.000 0.635 149 A CB -0.341 18.679 19.000 0.033 0.000 0.810 149 A HN 0.274 nan 8.150 nan 0.000 0.446 150 A N -1.623 121.247 122.820 0.083 0.000 2.251 150 A HA 0.316 4.636 4.320 -0.000 0.000 0.209 150 A C 1.060 178.674 177.584 0.051 0.000 1.187 150 A CA 0.354 52.425 52.037 0.057 0.000 0.823 150 A CB -0.299 18.733 19.000 0.053 0.000 0.846 150 A HN 0.466 nan 8.150 nan 0.000 0.486 151 R N -1.498 119.054 120.500 0.087 0.000 3.336 151 R HA -0.159 4.181 4.340 -0.000 0.000 0.260 151 R C 0.663 177.008 176.300 0.076 0.000 1.032 151 R CA 0.417 56.569 56.100 0.087 0.000 0.693 151 R CB -2.374 27.955 30.300 0.048 0.000 1.134 151 R HN 0.336 nan 8.270 nan 0.000 0.433 152 V N -0.264 119.719 119.914 0.115 0.000 2.307 152 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 152 V C 2.629 178.801 176.094 0.131 0.000 1.045 152 V CA 2.344 64.673 62.300 0.048 0.000 1.024 152 V CB -0.482 31.265 31.823 -0.126 0.000 0.651 152 V HN 0.704 nan 8.190 nan 0.000 0.449 153 A N -0.429 122.558 122.820 0.279 0.000 1.948 153 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 153 A C 2.291 179.847 177.584 -0.046 0.000 1.177 153 A CA 2.285 54.321 52.037 -0.001 0.000 0.636 153 A CB -0.566 18.324 19.000 -0.183 0.000 0.815 153 A HN 0.657 nan 8.150 nan 0.000 0.449 154 E N -0.527 119.674 120.200 0.001 0.000 2.106 154 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 154 E C 2.139 178.736 176.600 -0.005 0.000 0.984 154 E CA 1.327 57.722 56.400 -0.008 0.000 0.806 154 E CB -0.139 29.566 29.700 0.007 0.000 0.750 154 E HN 0.795 nan 8.360 nan 0.000 0.458 155 Q N 0.118 119.914 119.800 -0.007 0.000 2.172 155 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 155 Q C 2.354 178.354 176.000 0.001 0.000 0.964 155 Q CA 0.744 56.541 55.803 -0.010 0.000 0.855 155 Q CB 0.095 28.807 28.738 -0.044 0.000 0.918 155 Q HN 0.336 nan 8.270 nan 0.000 0.444 156 L N 0.278 121.485 121.223 -0.028 0.000 2.056 156 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 156 L C 2.677 179.574 176.870 0.045 0.000 1.078 156 L CA 1.063 55.892 54.840 -0.019 0.000 0.749 156 L CB -0.209 41.808 42.059 -0.070 0.000 0.901 156 L HN 0.169 nan 8.230 nan 0.000 0.433 157 R N -0.064 120.432 120.500 -0.007 0.000 2.083 157 R HA -0.217 4.122 4.340 -0.000 0.000 0.237 157 R C 2.233 178.552 176.300 0.032 0.000 1.137 157 R CA 1.642 57.738 56.100 -0.006 0.000 0.951 157 R CB -0.310 29.966 30.300 -0.040 0.000 0.851 157 R HN 0.380 nan 8.270 nan 0.000 0.434 158 A N -0.072 122.773 122.820 0.041 0.000 1.933 158 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 158 A C 2.021 179.658 177.584 0.088 0.000 1.175 158 A CA 1.446 53.513 52.037 0.050 0.000 0.628 158 A CB -0.847 18.179 19.000 0.045 0.000 0.814 158 A HN 0.657 nan 8.150 nan 0.000 0.444 159 Y N 0.408 120.713 120.300 0.007 0.000 2.133 159 Y HA -0.116 4.434 4.550 -0.000 0.000 0.287 159 Y C 1.963 177.910 175.900 0.077 0.000 1.134 159 Y CA 1.868 59.992 58.100 0.040 0.000 1.133 159 Y CB -0.356 38.110 38.460 0.009 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.502 160 L N 0.173 121.499 121.223 0.172 0.000 2.127 160 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 160 L C 2.044 178.912 176.870 -0.003 0.000 1.089 160 L CA 1.897 56.792 54.840 0.091 0.000 0.757 160 L CB -0.450 41.703 42.059 0.156 0.000 0.899 160 L HN 0.358 nan 8.230 nan 0.000 0.434 161 E N -0.930 119.266 120.200 -0.006 0.000 2.400 161 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 161 E C 1.682 178.260 176.600 -0.037 0.000 1.012 161 E CA 0.443 56.832 56.400 -0.018 0.000 0.875 161 E CB 0.275 29.969 29.700 -0.011 0.000 0.859 161 E HN 0.514 nan 8.360 nan 0.000 0.498 162 G N 0.974 109.742 108.800 -0.052 0.000 2.601 162 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 162 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 162 G C 1.232 176.081 174.900 -0.085 0.000 2.067 162 G CA -0.349 44.720 45.100 -0.052 0.000 0.774 162 G HN -0.025 nan 8.290 nan 0.000 0.729 163 L N 0.199 121.371 121.223 -0.086 0.000 2.021 163 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 163 L C 3.009 179.833 176.870 -0.077 0.000 1.074 163 L CA 1.530 56.355 54.840 -0.024 0.000 0.760 163 L CB -0.513 41.576 42.059 0.050 0.000 0.889 163 L HN 0.484 nan 8.230 nan 0.000 0.433 164 c N -0.704 117.636 118.600 -0.434 0.000 2.413 164 c HA -0.132 4.438 4.570 -0.000 0.000 0.276 164 c C 2.775 176.853 174.090 -0.020 0.000 1.236 164 c CA 0.974 57.158 56.329 -0.241 0.000 1.735 164 c CB -0.472 41.873 42.510 -0.275 0.000 2.031 164 c HN 0.376 nan 8.230 nan 0.000 0.474 165 V N 0.568 120.450 119.914 -0.053 0.000 2.453 165 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 165 V C 2.404 178.450 176.094 -0.080 0.000 1.048 165 V CA 2.209 64.487 62.300 -0.036 0.000 1.049 165 V CB -0.752 31.050 31.823 -0.036 0.000 0.672 165 V HN 0.594 nan 8.190 nan 0.000 0.457 166 E N -1.061 119.071 120.200 -0.114 0.000 2.077 166 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 166 E C 2.061 178.444 176.600 -0.363 0.000 0.989 166 E CA 1.758 58.021 56.400 -0.227 0.000 0.800 166 E CB -0.196 29.350 29.700 -0.257 0.000 0.746 166 E HN 0.709 nan 8.360 nan 0.000 0.452 167 W N 0.642 121.786 121.300 -0.260 0.000 2.409 167 W HA -0.084 4.576 4.660 -0.000 0.000 0.299 167 W C 2.179 178.268 176.519 -0.716 0.000 1.203 167 W CA 0.108 57.150 57.345 -0.504 0.000 1.298 167 W CB -0.404 28.848 29.460 -0.347 0.000 1.127 167 W HN 0.115 nan 8.180 nan 0.000 0.528 168 L N 1.234 122.370 121.223 -0.145 0.000 2.012 168 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 168 L C 2.281 179.050 176.870 -0.168 0.000 1.073 168 L CA 1.965 56.751 54.840 -0.089 0.000 0.748 168 L CB -0.911 41.168 42.059 0.034 0.000 0.891 168 L HN -0.055 nan 8.230 nan 0.000 0.431 169 R N -0.814 119.582 120.500 -0.174 0.000 2.096 169 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 169 R C 2.437 178.607 176.300 -0.217 0.000 1.127 169 R CA 1.546 57.542 56.100 -0.173 0.000 0.968 169 R CB -0.463 29.751 30.300 -0.144 0.000 0.861 169 R HN 0.444 nan 8.270 nan 0.000 0.440 170 R N 0.195 120.513 120.500 -0.302 0.000 2.081 170 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 170 R C 1.689 177.899 176.300 -0.150 0.000 1.131 170 R CA 1.536 57.464 56.100 -0.287 0.000 0.960 170 R CB -0.221 29.803 30.300 -0.460 0.000 0.856 170 R HN 0.169 nan 8.270 nan 0.000 0.436 171 Y N 1.032 121.239 120.300 -0.156 0.000 2.200 171 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 171 Y C 2.184 177.738 175.900 -0.576 0.000 1.137 171 Y CA 0.761 58.653 58.100 -0.345 0.000 1.163 171 Y CB -0.695 37.517 38.460 -0.413 0.000 0.988 171 Y HN 0.047 nan 8.280 nan 0.000 0.518 172 L N -0.338 120.706 121.223 -0.297 0.000 2.131 172 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 172 L C 2.433 179.127 176.870 -0.293 0.000 1.092 172 L CA 1.661 56.275 54.840 -0.376 0.000 0.759 172 L CB -0.361 41.474 42.059 -0.372 0.000 0.903 172 L HN 0.142 nan 8.230 nan 0.000 0.435 173 E N 0.600 120.674 120.200 -0.209 0.000 2.033 173 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 173 E C 1.912 178.436 176.600 -0.126 0.000 0.979 173 E CA 1.245 57.558 56.400 -0.145 0.000 0.802 173 E CB -0.062 29.570 29.700 -0.113 0.000 0.763 173 E HN 0.251 nan 8.360 nan 0.000 0.449 174 N N -0.183 118.456 118.700 -0.102 0.000 2.223 174 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 174 N C 1.116 176.589 175.510 -0.063 0.000 1.016 174 N CA 1.460 54.501 53.050 -0.016 0.000 0.863 174 N CB -0.306 38.254 38.487 0.122 0.000 0.983 174 N HN 0.281 nan 8.380 nan 0.000 0.429 175 G N 0.444 109.026 108.800 -0.364 0.000 3.805 175 G HA2 0.040 4.000 3.960 -0.000 0.000 0.290 175 G HA3 0.040 4.000 3.960 -0.000 0.000 0.290 175 G C 1.102 175.775 174.900 -0.378 0.000 1.077 175 G CA -0.289 44.473 45.100 -0.564 0.000 0.852 175 G HN 0.342 nan 8.290 nan 0.000 0.531 176 K N 0.507 120.771 120.400 -0.227 0.000 2.152 176 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 176 K C 1.481 178.029 176.600 -0.087 0.000 1.048 176 K CA 1.409 57.603 56.287 -0.155 0.000 0.933 176 K CB -0.129 32.308 32.500 -0.104 0.000 0.721 176 K HN 0.322 nan 8.250 nan 0.000 0.447 177 E N 0.566 120.732 120.200 -0.057 0.000 2.333 177 E HA -0.126 4.223 4.350 -0.000 0.000 0.198 177 E C 1.525 178.113 176.600 -0.019 0.000 1.007 177 E CA 1.705 58.094 56.400 -0.019 0.000 0.845 177 E CB 0.015 29.717 29.700 0.003 0.000 0.766 177 E HN 0.728 nan 8.360 nan 0.000 0.507 178 T N -1.847 112.677 114.554 -0.051 0.000 3.138 178 T HA 0.120 4.470 4.350 -0.000 0.000 0.245 178 T C 1.987 176.634 174.700 -0.087 0.000 0.982 178 T CA -0.336 61.720 62.100 -0.074 0.000 1.134 178 T CB -0.392 68.446 68.868 -0.050 0.000 1.032 178 T HN -0.023 nan 8.240 nan 0.000 0.442 179 L N 0.953 122.104 121.223 -0.119 0.000 2.083 179 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 179 L C 2.225 179.138 176.870 0.072 0.000 1.083 179 L CA 1.378 56.185 54.840 -0.055 0.000 0.752 179 L CB -0.635 41.242 42.059 -0.302 0.000 0.899 179 L HN 0.354 nan 8.230 nan 0.000 0.433 180 Q N -0.002 119.801 119.800 0.006 0.000 2.211 180 Q HA 0.151 4.491 4.340 -0.000 0.000 0.231 180 Q C 0.050 176.125 176.000 0.125 0.000 0.865 180 Q CA -0.076 55.785 55.803 0.097 0.000 0.997 180 Q CB 0.491 29.242 28.738 0.022 0.000 1.101 180 Q HN 0.236 nan 8.270 nan 0.000 0.468 181 R N 0.824 121.413 120.500 0.149 0.000 2.435 181 R HA 0.537 4.877 4.340 -0.000 0.000 0.308 181 R C -1.413 175.044 176.300 0.262 0.000 0.975 181 R CA -0.273 55.919 56.100 0.152 0.000 0.867 181 R CB 1.165 31.517 30.300 0.087 0.000 1.171 181 R HN 0.087 nan 8.270 nan 0.000 0.470 182 A N 4.247 127.224 122.820 0.263 0.000 2.276 182 A HA 0.280 4.599 4.320 -0.000 0.000 0.300 182 A C -0.839 176.943 177.584 0.331 0.000 1.235 182 A CA -0.569 51.677 52.037 0.349 0.000 0.867 182 A CB 0.507 19.652 19.000 0.241 0.000 1.137 182 A HN 0.720 nan 8.150 nan 0.000 0.527 183 D N 5.113 125.753 120.400 0.401 0.000 2.317 183 D HA 0.360 5.000 4.640 -0.000 0.000 0.234 183 D C -2.375 174.076 176.300 0.252 0.000 1.112 183 D CA -1.062 53.107 54.000 0.281 0.000 0.840 183 D CB 1.505 42.453 40.800 0.247 0.000 1.078 183 D HN 0.342 nan 8.370 nan 0.000 0.486 184 P HA 0.182 nan 4.420 nan 0.000 0.272 184 P C -2.616 174.701 177.300 0.029 0.000 1.230 184 P CA -1.230 61.922 63.100 0.088 0.000 0.788 184 P CB 0.358 32.131 31.700 0.121 0.000 0.949 185 P HA 0.269 nan 4.420 nan 0.000 0.281 185 P C -0.697 176.666 177.300 0.107 0.000 1.249 185 P CA -0.371 62.780 63.100 0.086 0.000 0.810 185 P CB 1.017 32.679 31.700 -0.064 0.000 1.008 186 K N 1.105 121.604 120.400 0.165 0.000 2.234 186 K HA 0.426 4.746 4.320 -0.000 0.000 0.277 186 K C 0.444 177.168 176.600 0.206 0.000 1.038 186 K CA -0.334 56.044 56.287 0.151 0.000 0.888 186 K CB 0.819 33.403 32.500 0.141 0.000 1.091 186 K HN 0.507 nan 8.250 nan 0.000 0.467 187 T N -0.044 114.619 114.554 0.182 0.000 2.932 187 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 187 T C -0.604 174.268 174.700 0.288 0.000 1.039 187 T CA -0.873 61.351 62.100 0.207 0.000 1.024 187 T CB 1.520 70.444 68.868 0.093 0.000 1.090 187 T HN 0.826 nan 8.240 nan 0.000 0.496 188 H N -1.306 117.874 119.070 0.183 0.000 3.005 188 H HA 0.516 5.072 4.556 -0.000 0.000 0.311 188 H C -2.317 173.184 175.328 0.288 0.000 1.366 188 H CA -0.844 55.313 56.048 0.182 0.000 1.210 188 H CB 0.814 30.652 29.762 0.126 0.000 1.894 188 H HN 0.589 nan 8.280 nan 0.000 0.520 189 V N 2.410 122.509 119.914 0.309 0.000 2.459 189 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 189 V C 0.574 176.908 176.094 0.400 0.000 1.029 189 V CA -0.033 62.471 62.300 0.340 0.000 0.874 189 V CB 1.519 33.596 31.823 0.423 0.000 0.985 189 V HN 1.016 nan 8.190 nan 0.000 0.438 190 T N 0.744 115.452 114.554 0.257 0.000 2.950 190 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 190 T C -0.745 173.797 174.700 -0.264 0.000 1.035 190 T CA -0.646 61.510 62.100 0.094 0.000 1.028 190 T CB 1.956 70.882 68.868 0.097 0.000 1.109 190 T HN 0.727 nan 8.240 nan 0.000 0.514 191 H N 0.561 119.248 119.070 -0.638 0.000 2.667 191 H HA 0.339 4.895 4.556 -0.000 0.000 0.353 191 H C -1.356 173.510 175.328 -0.769 0.000 1.072 191 H CA -0.581 54.944 56.048 -0.872 0.000 1.214 191 H CB 1.376 30.323 29.762 -1.358 0.000 1.600 191 H HN 0.775 nan 8.280 nan 0.000 0.527 192 H N 4.672 123.442 119.070 -0.501 0.000 3.172 192 H HA 0.227 4.783 4.556 -0.000 0.000 0.322 192 H C -2.709 172.389 175.328 -0.383 0.000 1.003 192 H CA -1.837 54.031 56.048 -0.300 0.000 1.466 192 H CB 1.717 31.357 29.762 -0.202 0.000 1.673 192 H HN 0.423 nan 8.280 nan 0.000 0.512 193 P HA -0.072 nan 4.420 nan 0.000 0.266 193 P C 1.165 178.402 177.300 -0.106 0.000 1.195 193 P CA 0.042 63.040 63.100 -0.170 0.000 0.768 193 P CB 1.149 32.818 31.700 -0.053 0.000 0.838 194 V N -0.268 119.579 119.914 -0.111 0.000 3.556 194 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 194 V C 0.296 176.367 176.094 -0.039 0.000 1.422 194 V CA 0.794 63.048 62.300 -0.077 0.000 1.038 194 V CB -0.332 31.434 31.823 -0.096 0.000 0.850 194 V HN 0.666 nan 8.190 nan 0.000 0.437 195 S N -1.366 114.323 115.700 -0.019 0.000 2.656 195 S HA 0.344 4.814 4.470 -0.000 0.000 0.265 195 S C -0.495 174.137 174.600 0.054 0.000 1.132 195 S CA 0.154 58.376 58.200 0.037 0.000 0.819 195 S CB 0.966 64.204 63.200 0.064 0.000 1.119 195 S HN 0.010 nan 8.310 nan 0.000 0.476 196 D N 0.107 120.576 120.400 0.116 0.000 2.371 196 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 196 D C 0.765 176.963 176.300 -0.171 0.000 0.986 196 D CA 1.203 55.183 54.000 -0.033 0.000 0.899 196 D CB -0.172 40.560 40.800 -0.113 0.000 0.902 196 D HN 0.640 nan 8.370 nan 0.000 0.530 197 H N -1.270 117.787 119.070 -0.022 0.000 3.241 197 H HA 0.415 4.971 4.556 -0.000 0.000 0.260 197 H C 0.077 175.382 175.328 -0.039 0.000 1.084 197 H CA -0.122 55.914 56.048 -0.020 0.000 1.203 197 H CB 1.016 30.769 29.762 -0.015 0.000 1.524 197 H HN -0.027 nan 8.280 nan 0.000 0.521 198 E N -0.014 120.214 120.200 0.047 0.000 2.429 198 E HA 0.784 5.134 4.350 -0.000 0.000 0.276 198 E C -1.130 175.390 176.600 -0.134 0.000 0.953 198 E CA -1.154 55.216 56.400 -0.050 0.000 0.787 198 E CB 3.040 32.704 29.700 -0.060 0.000 1.307 198 E HN 0.185 nan 8.360 nan 0.000 0.458 199 A N 0.658 123.329 122.820 -0.248 0.000 2.587 199 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 199 A C -1.066 176.225 177.584 -0.489 0.000 1.087 199 A CA -0.655 51.127 52.037 -0.425 0.000 0.692 199 A CB 1.946 20.527 19.000 -0.698 0.000 1.291 199 A HN 0.391 nan 8.150 nan 0.000 0.407 200 T N 1.834 116.081 114.554 -0.512 0.000 2.767 200 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 200 T C -0.460 173.897 174.700 -0.572 0.000 0.973 200 T CA 0.014 61.843 62.100 -0.451 0.000 0.996 200 T CB 0.172 68.893 68.868 -0.246 0.000 0.927 200 T HN 0.406 nan 8.240 nan 0.000 0.456 201 L N 3.799 124.668 121.223 -0.590 0.000 2.287 201 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 201 L C 0.310 177.004 176.870 -0.294 0.000 1.022 201 L CA -0.757 53.777 54.840 -0.510 0.000 0.814 201 L CB 1.434 43.056 42.059 -0.728 0.000 1.217 201 L HN 0.412 nan 8.230 nan 0.000 0.420 202 R N 2.842 123.297 120.500 -0.075 0.000 2.480 202 R HA 0.453 4.793 4.340 -0.000 0.000 0.306 202 R C -1.326 175.056 176.300 0.138 0.000 0.958 202 R CA -0.443 55.634 56.100 -0.038 0.000 0.861 202 R CB 1.722 31.790 30.300 -0.388 0.000 1.171 202 R HN 0.699 nan 8.270 nan 0.000 0.445 203 c N 6.506 125.245 118.600 0.232 0.000 2.273 203 c HA 0.550 5.120 4.570 -0.000 0.000 0.328 203 c C -0.924 173.134 174.090 -0.053 0.000 1.275 203 c CA -0.618 55.756 56.329 0.075 0.000 1.704 203 c CB -0.605 41.788 42.510 -0.195 0.000 2.326 203 c HN 0.882 nan 8.230 nan 0.000 0.517 204 W N 4.127 125.378 121.300 -0.080 0.000 2.512 204 W HA 0.627 5.287 4.660 -0.000 0.000 0.335 204 W C -0.033 176.510 176.519 0.040 0.000 1.088 204 W CA -0.408 56.924 57.345 -0.022 0.000 1.236 204 W CB 1.479 30.771 29.460 -0.279 0.000 1.307 204 W HN 0.893 nan 8.180 nan 0.000 0.567 205 A N 4.114 127.185 122.820 0.419 0.000 2.357 205 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 205 A C -1.474 176.463 177.584 0.589 0.000 1.121 205 A CA -0.560 51.684 52.037 0.345 0.000 0.742 205 A CB 0.519 19.562 19.000 0.072 0.000 1.181 205 A HN 0.663 nan 8.150 nan 0.000 0.454 206 L N 1.153 122.670 121.223 0.490 0.000 2.333 206 L HA 0.765 5.105 4.340 -0.000 0.000 0.263 206 L C 1.218 178.272 176.870 0.306 0.000 1.014 206 L CA -0.350 54.727 54.840 0.394 0.000 0.820 206 L CB 2.053 44.283 42.059 0.285 0.000 1.352 206 L HN 1.261 nan 8.230 nan 0.000 0.421 207 G N 1.328 110.211 108.800 0.138 0.000 2.225 207 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 207 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 207 G C -0.220 174.761 174.900 0.136 0.000 1.024 207 G CA 0.682 45.831 45.100 0.082 0.000 0.784 207 G HN 0.548 nan 8.290 nan 0.000 0.507 208 F N -1.367 118.641 119.950 0.097 0.000 2.399 208 F HA 0.842 5.369 4.527 -0.000 0.000 0.328 208 F C -0.188 175.801 175.800 0.314 0.000 1.084 208 F CA -2.659 55.361 58.000 0.033 0.000 1.053 208 F CB 1.086 39.887 39.000 -0.332 0.000 1.209 208 F HN 0.161 nan 8.300 nan 0.000 0.502 209 Y N 3.444 123.998 120.300 0.423 0.000 2.442 209 Y HA 0.472 5.022 4.550 -0.000 0.000 0.330 209 Y C -2.897 173.333 175.900 0.550 0.000 1.100 209 Y CA -2.458 55.929 58.100 0.478 0.000 1.034 209 Y CB 2.299 40.951 38.460 0.321 0.000 1.285 209 Y HN 0.540 nan 8.280 nan 0.000 0.440 210 P HA 0.193 nan 4.420 nan 0.000 0.297 210 P C -0.077 177.208 177.300 -0.025 0.000 1.303 210 P CA 0.450 63.145 63.100 -0.675 0.000 0.753 210 P CB 0.968 32.305 31.700 -0.604 0.000 1.281 211 A N -1.004 121.584 122.820 -0.386 0.000 2.015 211 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 211 A C 1.174 178.764 177.584 0.010 0.000 1.163 211 A CA 1.083 52.859 52.037 -0.436 0.000 0.646 211 A CB -1.204 17.137 19.000 -1.099 0.000 0.806 211 A HN 0.582 nan 8.150 nan 0.000 0.448 212 E N -0.004 120.156 120.200 -0.068 0.000 2.493 212 E HA 0.347 4.697 4.350 -0.000 0.000 0.255 212 E C -0.528 176.065 176.600 -0.012 0.000 0.999 212 E CA 0.538 56.899 56.400 -0.064 0.000 0.934 212 E CB -0.132 29.490 29.700 -0.130 0.000 0.940 212 E HN 0.425 nan 8.360 nan 0.000 0.473 213 I N 2.839 123.386 120.570 -0.039 0.000 2.947 213 I HA 0.328 4.497 4.170 -0.000 0.000 0.301 213 I C -1.407 174.654 176.117 -0.093 0.000 1.453 213 I CA -0.386 60.861 61.300 -0.087 0.000 0.984 213 I CB 2.237 40.042 38.000 -0.326 0.000 1.333 213 I HN 0.442 nan 8.210 nan 0.000 0.475 214 T N 6.270 120.767 114.554 -0.094 0.000 2.890 214 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 214 T C -0.850 173.804 174.700 -0.077 0.000 0.993 214 T CA -0.401 61.656 62.100 -0.071 0.000 0.979 214 T CB 1.141 69.978 68.868 -0.052 0.000 0.967 214 T HN 0.268 nan 8.240 nan 0.000 0.441 215 L N 3.017 124.198 121.223 -0.070 0.000 2.341 215 L HA 0.730 5.070 4.340 -0.000 0.000 0.278 215 L C -0.137 176.701 176.870 -0.053 0.000 1.005 215 L CA -0.597 54.192 54.840 -0.086 0.000 0.818 215 L CB 2.083 44.092 42.059 -0.082 0.000 1.259 215 L HN 0.629 nan 8.230 nan 0.000 0.418 216 T N 0.343 114.854 114.554 -0.072 0.000 2.916 216 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 216 T C -1.473 173.219 174.700 -0.013 0.000 1.119 216 T CA -0.580 61.526 62.100 0.009 0.000 1.008 216 T CB 1.533 70.420 68.868 0.032 0.000 1.129 216 T HN 0.330 nan 8.240 nan 0.000 0.480 217 W N 1.618 123.008 121.300 0.150 0.000 2.606 217 W HA 0.617 5.277 4.660 -0.000 0.000 0.332 217 W C 0.158 176.793 176.519 0.194 0.000 1.052 217 W CA -0.523 56.943 57.345 0.201 0.000 1.223 217 W CB 1.419 30.992 29.460 0.188 0.000 1.383 217 W HN 0.430 nan 8.180 nan 0.000 0.524 218 Q N 2.378 122.497 119.800 0.532 0.000 2.394 218 Q HA 0.493 4.832 4.340 -0.000 0.000 0.273 218 Q C -0.818 175.276 176.000 0.157 0.000 1.089 218 Q CA -1.296 54.677 55.803 0.283 0.000 0.812 218 Q CB 3.035 31.901 28.738 0.213 0.000 1.353 218 Q HN 0.379 nan 8.270 nan 0.000 0.438 219 R N 2.134 122.586 120.500 -0.079 0.000 2.435 219 R HA 0.172 4.512 4.340 -0.000 0.000 0.308 219 R C -1.162 175.016 176.300 -0.204 0.000 0.975 219 R CA -0.126 55.707 56.100 -0.445 0.000 0.867 219 R CB 0.590 30.535 30.300 -0.591 0.000 1.171 219 R HN 0.694 nan 8.270 nan 0.000 0.470 220 D N 3.642 123.950 120.400 -0.153 0.000 2.800 220 D HA -0.174 4.466 4.640 -0.000 0.000 0.232 220 D C 0.761 177.046 176.300 -0.025 0.000 1.137 220 D CA 1.812 55.773 54.000 -0.066 0.000 0.718 220 D CB -1.170 39.589 40.800 -0.068 0.000 1.084 220 D HN 1.085 nan 8.370 nan 0.000 0.432 221 G N -0.051 108.752 108.800 0.004 0.000 2.184 221 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 221 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 221 G C 0.076 174.966 174.900 -0.017 0.000 0.975 221 G CA 0.647 45.753 45.100 0.010 0.000 0.642 221 G HN 0.609 nan 8.290 nan 0.000 0.536 222 E N 1.133 121.325 120.200 -0.015 0.000 2.156 222 E HA 0.351 4.701 4.350 -0.000 0.000 0.279 222 E C -0.702 175.906 176.600 0.013 0.000 0.965 222 E CA -0.839 55.554 56.400 -0.012 0.000 0.789 222 E CB 0.454 30.146 29.700 -0.013 0.000 1.098 222 E HN 0.186 nan 8.360 nan 0.000 0.397 223 D N 4.074 124.480 120.400 0.010 0.000 2.487 223 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 223 D C -0.041 176.304 176.300 0.075 0.000 1.154 223 D CA 0.425 54.451 54.000 0.043 0.000 0.876 223 D CB 0.780 41.588 40.800 0.014 0.000 1.161 223 D HN 0.373 nan 8.370 nan 0.000 0.478 224 Q N 1.947 121.829 119.800 0.136 0.000 2.894 224 Q HA 0.039 4.379 4.340 -0.000 0.000 0.358 224 Q C 1.308 177.380 176.000 0.121 0.000 1.155 224 Q CA -0.090 55.797 55.803 0.140 0.000 0.960 224 Q CB -0.359 28.506 28.738 0.212 0.000 1.428 224 Q HN 0.520 nan 8.270 nan 0.000 0.437 225 T N -1.859 112.744 114.554 0.083 0.000 2.624 225 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 225 T C 1.544 176.277 174.700 0.056 0.000 1.041 225 T CA 1.403 63.541 62.100 0.064 0.000 1.159 225 T CB -0.006 68.885 68.868 0.038 0.000 0.863 225 T HN 0.391 nan 8.240 nan 0.000 0.434 226 Q N 0.707 120.534 119.800 0.046 0.000 2.435 226 Q HA 0.016 4.355 4.340 -0.000 0.000 0.207 226 Q C 1.119 177.141 176.000 0.038 0.000 0.956 226 Q CA 0.777 56.600 55.803 0.035 0.000 0.917 226 Q CB 0.174 28.927 28.738 0.026 0.000 0.997 226 Q HN 0.666 nan 8.270 nan 0.000 0.497 227 D N 0.028 120.459 120.400 0.053 0.000 2.395 227 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 227 D C -0.294 176.036 176.300 0.050 0.000 1.110 227 D CA 0.258 54.284 54.000 0.044 0.000 0.835 227 D CB 0.895 41.725 40.800 0.050 0.000 0.965 227 D HN 0.001 nan 8.370 nan 0.000 0.505 228 T N 1.025 115.630 114.554 0.084 0.000 2.794 228 T HA 0.187 4.537 4.350 -0.000 0.000 0.280 228 T C -0.076 174.685 174.700 0.102 0.000 0.987 228 T CA -0.517 61.657 62.100 0.124 0.000 0.993 228 T CB 2.573 71.570 68.868 0.215 0.000 0.939 228 T HN -0.041 nan 8.240 nan 0.000 0.449 229 E N 3.823 124.096 120.200 0.122 0.000 2.167 229 E HA 0.389 4.739 4.350 -0.000 0.000 0.284 229 E C -1.056 175.604 176.600 0.099 0.000 1.016 229 E CA -0.468 55.997 56.400 0.108 0.000 0.817 229 E CB 0.565 30.362 29.700 0.163 0.000 1.080 229 E HN 0.508 nan 8.360 nan 0.000 0.397 230 L N 5.446 126.645 121.223 -0.039 0.000 2.322 230 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 230 L C -0.131 176.520 176.870 -0.364 0.000 1.014 230 L CA -1.069 53.679 54.840 -0.152 0.000 0.815 230 L CB 1.764 43.775 42.059 -0.078 0.000 1.247 230 L HN 0.464 nan 8.230 nan 0.000 0.421 231 V N -0.007 119.501 119.914 -0.678 0.000 2.837 231 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 231 V C 0.063 175.930 176.094 -0.377 0.000 1.059 231 V CA -0.870 61.017 62.300 -0.689 0.000 1.004 231 V CB 1.564 32.699 31.823 -1.147 0.000 1.045 231 V HN 0.838 nan 8.190 nan 0.000 0.465 232 E N 1.188 121.236 120.200 -0.254 0.000 2.392 232 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 232 E C -0.229 176.313 176.600 -0.096 0.000 1.024 232 E CA -0.383 55.934 56.400 -0.138 0.000 0.903 232 E CB 0.748 30.390 29.700 -0.096 0.000 0.963 232 E HN 0.882 nan 8.360 nan 0.000 0.432 233 T N 4.910 119.450 114.554 -0.024 0.000 2.888 233 T HA 0.108 4.457 4.350 -0.000 0.000 0.301 233 T C 0.036 174.801 174.700 0.109 0.000 1.001 233 T CA 0.053 62.199 62.100 0.077 0.000 1.147 233 T CB 0.164 69.083 68.868 0.086 0.000 0.931 233 T HN 0.426 nan 8.240 nan 0.000 0.541 234 R N 3.288 123.891 120.500 0.172 0.000 2.750 234 R HA 0.593 4.933 4.340 -0.000 0.000 0.281 234 R C -3.230 173.190 176.300 0.200 0.000 0.972 234 R CA -2.452 53.748 56.100 0.165 0.000 0.912 234 R CB 1.517 31.873 30.300 0.094 0.000 1.187 234 R HN 0.288 nan 8.270 nan 0.000 0.464 235 P HA 0.126 nan 4.420 nan 0.000 0.284 235 P C -0.202 176.987 177.300 -0.184 0.000 1.253 235 P CA -0.278 62.689 63.100 -0.221 0.000 0.800 235 P CB 1.832 33.449 31.700 -0.138 0.000 0.961 236 A N 2.759 125.414 122.820 -0.276 0.000 2.072 236 A HA 0.353 4.673 4.320 -0.000 0.000 0.216 236 A C 1.619 179.129 177.584 -0.123 0.000 1.156 236 A CA 1.275 53.225 52.037 -0.146 0.000 0.701 236 A CB -1.095 17.822 19.000 -0.138 0.000 0.816 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N 0.040 108.740 108.800 -0.167 0.000 2.218 237 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 237 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 237 G C 0.189 175.023 174.900 -0.109 0.000 0.994 237 G CA 0.655 45.686 45.100 -0.115 0.000 0.637 237 G HN 0.793 nan 8.290 nan 0.000 0.505 238 D N -0.283 120.040 120.400 -0.128 0.000 2.501 238 D HA 0.340 4.980 4.640 -0.000 0.000 0.226 238 D C 1.247 177.478 176.300 -0.114 0.000 1.198 238 D CA 0.372 54.313 54.000 -0.099 0.000 0.830 238 D CB -0.113 40.642 40.800 -0.075 0.000 1.014 238 D HN 1.099 nan 8.370 nan 0.000 0.496 239 R N -1.367 119.035 120.500 -0.163 0.000 3.198 239 R HA -0.217 4.123 4.340 -0.000 0.000 0.451 239 R C -0.443 175.733 176.300 -0.207 0.000 0.521 239 R CA 1.555 57.572 56.100 -0.140 0.000 1.453 239 R CB -2.857 27.386 30.300 -0.096 0.000 2.060 239 R HN 0.321 nan 8.270 nan 0.000 0.347 240 T N -1.420 112.961 114.554 -0.288 0.000 2.862 240 T HA 0.721 5.070 4.350 -0.000 0.000 0.276 240 T C 0.035 174.257 174.700 -0.797 0.000 0.974 240 T CA -0.403 61.517 62.100 -0.299 0.000 0.966 240 T CB 0.964 69.762 68.868 -0.115 0.000 1.072 240 T HN 0.199 nan 8.240 nan 0.000 0.538 241 F N -0.513 119.154 119.950 -0.473 0.000 2.620 241 F HA 0.595 5.122 4.527 -0.000 0.000 0.320 241 F C 0.268 175.582 175.800 -0.811 0.000 1.069 241 F CA -1.032 56.577 58.000 -0.651 0.000 0.953 241 F CB 2.378 40.912 39.000 -0.776 0.000 1.322 241 F HN 0.584 nan 8.300 nan 0.000 0.479 242 Q N 0.974 120.710 119.800 -0.107 0.000 2.423 242 Q HA 0.693 5.033 4.340 -0.000 0.000 0.278 242 Q C -1.453 174.785 176.000 0.397 0.000 1.097 242 Q CA -1.322 54.626 55.803 0.241 0.000 0.809 242 Q CB 3.823 32.730 28.738 0.282 0.000 1.391 242 Q HN 0.556 nan 8.270 nan 0.000 0.428 243 K N 1.218 121.909 120.400 0.485 0.000 2.610 243 K HA 0.470 4.790 4.320 -0.000 0.000 0.278 243 K C -2.077 174.646 176.600 0.205 0.000 0.964 243 K CA -0.603 55.830 56.287 0.244 0.000 0.859 243 K CB 1.870 34.531 32.500 0.268 0.000 1.434 243 K HN 0.784 nan 8.250 nan 0.000 0.410 244 W N 0.831 122.037 121.300 -0.157 0.000 3.167 244 W HA 0.802 5.462 4.660 -0.000 0.000 0.324 244 W C -1.981 174.416 176.519 -0.203 0.000 1.230 244 W CA -1.075 56.054 57.345 -0.360 0.000 1.184 244 W CB 1.346 30.211 29.460 -0.992 0.000 1.414 244 W HN 0.691 nan 8.180 nan 0.000 0.551 245 A N 1.571 124.621 122.820 0.384 0.000 2.374 245 A HA 0.879 5.199 4.320 -0.000 0.000 0.305 245 A C -1.229 176.715 177.584 0.601 0.000 1.053 245 A CA -0.497 51.799 52.037 0.432 0.000 0.726 245 A CB 1.294 20.453 19.000 0.265 0.000 1.229 245 A HN 1.261 nan 8.150 nan 0.000 0.431 246 A N 1.125 124.229 122.820 0.474 0.000 2.413 246 A HA 0.872 5.191 4.320 -0.000 0.000 0.307 246 A C -1.033 176.488 177.584 -0.106 0.000 1.087 246 A CA -0.660 51.456 52.037 0.131 0.000 0.750 246 A CB 1.715 20.708 19.000 -0.012 0.000 1.296 246 A HN 2.077 nan 8.150 nan 0.000 0.423 247 V N 1.920 121.547 119.914 -0.478 0.000 2.888 247 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 247 V C -1.244 174.536 176.094 -0.522 0.000 1.114 247 V CA -0.470 61.529 62.300 -0.501 0.000 0.940 247 V CB 2.189 33.578 31.823 -0.725 0.000 1.021 247 V HN 0.823 nan 8.190 nan 0.000 0.426 248 V N 6.885 126.585 119.914 -0.358 0.000 2.383 248 V HA 0.561 4.681 4.120 -0.000 0.000 0.275 248 V C 0.062 175.937 176.094 -0.365 0.000 1.036 248 V CA 0.007 62.107 62.300 -0.333 0.000 0.889 248 V CB 1.490 33.193 31.823 -0.200 0.000 0.985 248 V HN 0.909 nan 8.190 nan 0.000 0.459 249 V N 4.178 123.823 119.914 -0.448 0.000 2.919 249 V HA 0.772 4.892 4.120 -0.000 0.000 0.316 249 V C -2.845 173.134 176.094 -0.192 0.000 1.077 249 V CA -3.006 59.045 62.300 -0.415 0.000 0.977 249 V CB 2.086 33.427 31.823 -0.804 0.000 1.039 249 V HN 0.642 nan 8.190 nan 0.000 0.441 250 P HA 0.290 nan 4.420 nan 0.000 0.276 250 P C -0.287 177.019 177.300 0.010 0.000 1.230 250 P CA 0.237 63.339 63.100 0.004 0.000 0.776 250 P CB 0.710 32.444 31.700 0.056 0.000 0.888 251 S N 2.359 118.066 115.700 0.013 0.000 2.537 251 S HA 0.333 4.803 4.470 -0.000 0.000 0.286 251 S C 1.527 176.164 174.600 0.062 0.000 1.299 251 S CA 1.141 59.362 58.200 0.035 0.000 1.067 251 S CB -0.496 62.716 63.200 0.020 0.000 0.864 251 S HN 0.897 nan 8.310 nan 0.000 0.494 252 G N 2.883 111.740 108.800 0.095 0.000 2.176 252 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 252 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 252 G C 0.203 175.173 174.900 0.117 0.000 0.986 252 G CA 0.200 45.359 45.100 0.099 0.000 0.643 252 G HN 0.680 nan 8.290 nan 0.000 0.522 253 E N 0.169 120.452 120.200 0.138 0.000 2.630 253 E HA 0.074 4.424 4.350 -0.000 0.000 0.218 253 E C 1.824 178.591 176.600 0.278 0.000 0.977 253 E CA 0.259 56.769 56.400 0.184 0.000 1.038 253 E CB 0.198 30.014 29.700 0.194 0.000 1.051 253 E HN 0.637 nan 8.360 nan 0.000 0.487 254 E N 1.646 121.989 120.200 0.238 0.000 2.267 254 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 254 E C 1.741 178.566 176.600 0.376 0.000 0.998 254 E CA 0.925 57.494 56.400 0.281 0.000 0.830 254 E CB -0.217 29.627 29.700 0.241 0.000 0.751 254 E HN 0.358 nan 8.360 nan 0.000 0.491 255 Q N 1.273 121.249 119.800 0.294 0.000 2.369 255 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 255 Q C 1.674 177.802 176.000 0.214 0.000 0.963 255 Q CA 0.636 56.582 55.803 0.239 0.000 0.894 255 Q CB -0.379 28.451 28.738 0.154 0.000 0.965 255 Q HN 0.305 nan 8.270 nan 0.000 0.475 256 R N -0.276 120.350 120.500 0.210 0.000 2.307 256 R HA 0.079 4.418 4.340 -0.000 0.000 0.199 256 R C -0.190 176.085 176.300 -0.042 0.000 1.000 256 R CA 0.241 56.374 56.100 0.055 0.000 1.023 256 R CB 0.092 30.366 30.300 -0.042 0.000 0.908 256 R HN 0.231 nan 8.270 nan 0.000 0.473 257 Y N 0.369 120.783 120.300 0.190 0.000 2.341 257 Y HA 0.189 4.739 4.550 -0.000 0.000 0.337 257 Y C 0.505 176.668 175.900 0.438 0.000 1.014 257 Y CA -0.621 57.662 58.100 0.305 0.000 1.111 257 Y CB 1.911 40.488 38.460 0.195 0.000 1.194 257 Y HN -0.126 nan 8.280 nan 0.000 0.462 258 T N -0.530 114.357 114.554 0.555 0.000 2.886 258 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 258 T C -0.959 173.684 174.700 -0.094 0.000 1.012 258 T CA -0.850 61.377 62.100 0.212 0.000 0.982 258 T CB 1.049 69.928 68.868 0.018 0.000 1.018 258 T HN 0.761 nan 8.240 nan 0.000 0.451 259 c N 4.308 122.533 118.600 -0.626 0.000 2.350 259 c HA 0.620 5.190 4.570 -0.000 0.000 0.348 259 c C -0.359 173.319 174.090 -0.688 0.000 1.260 259 c CA -0.310 55.452 56.329 -0.945 0.000 1.966 259 c CB -0.724 41.026 42.510 -1.266 0.000 2.380 259 c HN 0.997 nan 8.230 nan 0.000 0.535 260 H N 4.023 122.920 119.070 -0.289 0.000 2.529 260 H HA 0.579 5.134 4.556 -0.000 0.000 0.348 260 H C -0.910 174.323 175.328 -0.158 0.000 1.079 260 H CA -0.382 55.570 56.048 -0.159 0.000 1.198 260 H CB 1.889 31.593 29.762 -0.097 0.000 1.521 260 H HN 0.508 nan 8.280 nan 0.000 0.514 261 V N 3.722 123.611 119.914 -0.042 0.000 2.531 261 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 261 V C -0.410 175.669 176.094 -0.025 0.000 1.034 261 V CA -0.758 61.505 62.300 -0.062 0.000 0.865 261 V CB 2.096 33.867 31.823 -0.086 0.000 0.995 261 V HN 0.730 nan 8.190 nan 0.000 0.424 262 Q N 2.961 122.742 119.800 -0.031 0.000 2.337 262 Q HA 0.712 5.051 4.340 -0.000 0.000 0.270 262 Q C -1.347 174.655 176.000 0.003 0.000 1.043 262 Q CA -0.733 55.062 55.803 -0.012 0.000 0.794 262 Q CB 2.952 31.674 28.738 -0.026 0.000 1.281 262 Q HN 0.884 nan 8.270 nan 0.000 0.446 263 H N -0.249 118.772 119.070 -0.081 0.000 3.079 263 H HA 0.066 4.622 4.556 -0.000 0.000 0.356 263 H C -0.225 175.085 175.328 -0.030 0.000 1.221 263 H CA -0.444 55.554 56.048 -0.084 0.000 1.185 263 H CB 1.426 31.119 29.762 -0.116 0.000 1.882 263 H HN 0.747 nan 8.280 nan 0.000 0.543 264 E N 1.728 121.631 120.200 -0.496 0.000 2.478 264 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 264 E C 1.076 177.674 176.600 -0.003 0.000 1.046 264 E CA 0.866 57.142 56.400 -0.207 0.000 0.870 264 E CB 0.161 29.724 29.700 -0.228 0.000 0.818 264 E HN 0.634 nan 8.360 nan 0.000 0.527 265 G N 1.017 109.955 108.800 0.230 0.000 2.880 265 G HA2 0.108 4.067 3.960 -0.000 0.000 0.209 265 G HA3 0.108 4.067 3.960 -0.000 0.000 0.209 265 G C 0.499 175.515 174.900 0.192 0.000 1.157 265 G CA -0.352 44.919 45.100 0.286 0.000 0.779 265 G HN 0.102 nan 8.290 nan 0.000 0.539 266 L N 0.758 122.081 121.223 0.167 0.000 2.331 266 L HA 0.235 4.575 4.340 -0.000 0.000 0.278 266 L C -1.069 175.839 176.870 0.063 0.000 1.106 266 L CA -1.636 53.264 54.840 0.101 0.000 0.824 266 L CB 1.745 43.856 42.059 0.086 0.000 1.142 266 L HN -0.051 nan 8.230 nan 0.000 0.443 267 P HA -0.142 nan 4.420 nan 0.000 0.215 267 P C -0.466 176.851 177.300 0.028 0.000 1.157 267 P CA 1.402 64.524 63.100 0.037 0.000 0.868 267 P CB 0.152 31.872 31.700 0.034 0.000 0.788 268 K N -2.197 118.220 120.400 0.028 0.000 2.512 268 K HA 0.438 4.758 4.320 -0.000 0.000 0.263 268 K C -3.360 173.254 176.600 0.023 0.000 0.966 268 K CA -2.590 53.710 56.287 0.022 0.000 0.851 268 K CB 0.140 32.652 32.500 0.019 0.000 1.395 268 K HN -0.270 nan 8.250 nan 0.000 0.440 269 P HA 0.178 nan 4.420 nan 0.000 0.264 269 P C -0.547 176.766 177.300 0.022 0.000 1.193 269 P CA -0.072 63.041 63.100 0.023 0.000 0.763 269 P CB 0.383 32.100 31.700 0.028 0.000 0.810 270 L N 2.619 123.846 121.223 0.006 0.000 2.357 270 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 270 L C 0.560 177.388 176.870 -0.070 0.000 1.080 270 L CA -0.126 54.701 54.840 -0.020 0.000 0.803 270 L CB 1.016 43.059 42.059 -0.027 0.000 1.174 270 L HN 0.284 nan 8.230 nan 0.000 0.443 271 T N 3.204 117.692 114.554 -0.110 0.000 2.848 271 T HA 0.713 5.063 4.350 -0.000 0.000 0.285 271 T C -0.578 174.011 174.700 -0.185 0.000 0.995 271 T CA -0.444 61.500 62.100 -0.260 0.000 0.970 271 T CB 1.621 70.371 68.868 -0.198 0.000 0.976 271 T HN 0.159 nan 8.240 nan 0.000 0.441 272 L N 1.992 123.073 121.223 -0.236 0.000 2.283 272 L HA 0.806 5.146 4.340 -0.000 0.000 0.259 272 L C -0.023 176.819 176.870 -0.047 0.000 1.027 272 L CA -0.951 53.824 54.840 -0.107 0.000 0.828 272 L CB 1.896 43.904 42.059 -0.086 0.000 1.380 272 L HN 0.454 nan 8.230 nan 0.000 0.425 273 R N -0.641 119.908 120.500 0.083 0.000 2.734 273 R HA 0.327 4.667 4.340 -0.000 0.000 0.271 273 R C -1.986 174.493 176.300 0.298 0.000 1.021 273 R CA -0.779 55.453 56.100 0.221 0.000 0.893 273 R CB 1.466 31.862 30.300 0.160 0.000 1.244 273 R HN 0.626 nan 8.270 nan 0.000 0.464 274 W N 2.367 123.778 121.300 0.186 0.000 2.253 274 W HA 0.188 4.848 4.660 -0.000 0.000 0.322 274 W C -0.659 175.902 176.519 0.070 0.000 1.342 274 W CA -0.000 57.427 57.345 0.137 0.000 1.218 274 W CB 0.764 30.301 29.460 0.128 0.000 1.205 274 W HN 0.415 nan 8.180 nan 0.000 0.551 275 E N 6.881 126.866 120.200 -0.358 0.000 2.070 275 E HA 0.319 4.668 4.350 -0.000 0.000 0.261 275 E C -1.874 174.181 176.600 -0.907 0.000 0.926 275 E CA -1.705 54.402 56.400 -0.488 0.000 0.760 275 E CB 0.521 30.101 29.700 -0.200 0.000 1.133 275 E HN 0.221 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.373 63.100 -1.212 0.000 0.800 276 P CB 0.000 31.044 31.700 -1.093 0.000 0.726