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 2cik_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP 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 0.000 174.845 174.900 -0.091 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 S N -1.261 114.368 115.700 -0.118 0.000 2.357 2 S HA 0.143 4.613 4.470 -0.000 0.000 0.221 2 S C 0.725 174.987 174.600 -0.563 0.000 1.031 2 S CA 1.079 59.098 58.200 -0.301 0.000 0.982 2 S CB -0.262 62.818 63.200 -0.201 0.000 0.853 2 S HN 0.548 nan 8.310 nan 0.000 0.458 3 H N -0.559 118.525 119.070 0.023 0.000 2.980 3 H HA 0.546 5.102 4.556 -0.000 0.000 0.367 3 H C -0.922 174.440 175.328 0.057 0.000 1.206 3 H CA -0.418 55.654 56.048 0.041 0.000 1.126 3 H CB 1.732 31.514 29.762 0.033 0.000 1.838 3 H HN 0.376 nan 8.280 nan 0.000 0.552 4 S N 1.082 116.914 115.700 0.221 0.000 2.579 4 S HA 0.630 5.100 4.470 -0.000 0.000 0.272 4 S C -0.771 173.945 174.600 0.193 0.000 1.141 4 S CA -0.960 57.341 58.200 0.170 0.000 0.843 4 S CB 2.813 66.084 63.200 0.119 0.000 1.122 4 S HN 0.591 nan 8.310 nan 0.000 0.468 5 M N 2.026 121.734 119.600 0.180 0.000 2.393 5 M HA 0.664 5.144 4.480 -0.000 0.000 0.316 5 M C -1.496 174.865 176.300 0.102 0.000 1.087 5 M CA -0.387 55.038 55.300 0.208 0.000 0.937 5 M CB 1.541 34.304 32.600 0.272 0.000 1.668 5 M HN 0.765 nan 8.290 nan 0.000 0.438 6 R N 3.320 123.823 120.500 0.004 0.000 2.673 6 R HA 0.447 4.787 4.340 -0.000 0.000 0.281 6 R C -2.114 173.862 176.300 -0.540 0.000 0.991 6 R CA -0.559 55.351 56.100 -0.316 0.000 0.896 6 R CB 1.941 31.952 30.300 -0.481 0.000 1.201 6 R HN 0.726 nan 8.270 nan 0.000 0.457 7 Y N 1.323 121.205 120.300 -0.697 0.000 2.409 7 Y HA 0.512 5.062 4.550 -0.000 0.000 0.339 7 Y C -0.215 175.246 175.900 -0.731 0.000 1.033 7 Y CA -0.551 57.223 58.100 -0.544 0.000 1.094 7 Y CB 1.624 39.735 38.460 -0.581 0.000 1.210 7 Y HN 0.368 nan 8.280 nan 0.000 0.456 8 F N 2.940 122.952 119.950 0.103 0.000 2.499 8 F HA 0.417 4.943 4.527 -0.000 0.000 0.333 8 F C -1.191 174.745 175.800 0.225 0.000 1.138 8 F CA -1.125 56.928 58.000 0.088 0.000 0.945 8 F CB 0.836 39.872 39.000 0.060 0.000 1.181 8 F HN 0.285 nan 8.300 nan 0.000 0.435 9 Y N 1.233 121.611 120.300 0.129 0.000 2.341 9 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 9 Y C 0.187 175.998 175.900 -0.149 0.000 1.014 9 Y CA -1.922 56.093 58.100 -0.141 0.000 1.111 9 Y CB 1.951 40.365 38.460 -0.076 0.000 1.194 9 Y HN 0.383 nan 8.280 nan 0.000 0.462 10 T N 2.562 117.003 114.554 -0.188 0.000 2.841 10 T HA 0.769 5.119 4.350 -0.000 0.000 0.285 10 T C -0.664 173.932 174.700 -0.173 0.000 0.991 10 T CA -0.713 61.330 62.100 -0.096 0.000 0.966 10 T CB 1.359 70.191 68.868 -0.060 0.000 0.962 10 T HN 0.682 nan 8.240 nan 0.000 0.438 11 A N 3.959 126.801 122.820 0.037 0.000 2.330 11 A HA 0.865 5.185 4.320 -0.000 0.000 0.313 11 A C -0.677 177.004 177.584 0.162 0.000 1.124 11 A CA -0.852 51.284 52.037 0.164 0.000 0.774 11 A CB 0.643 19.868 19.000 0.374 0.000 1.198 11 A HN 0.813 nan 8.150 nan 0.000 0.465 12 M N 2.658 122.333 119.600 0.126 0.000 2.151 12 M HA 0.332 4.812 4.480 -0.000 0.000 0.290 12 M C 0.269 176.627 176.300 0.096 0.000 0.965 12 M CA -0.243 55.113 55.300 0.093 0.000 0.930 12 M CB 2.213 34.837 32.600 0.041 0.000 1.560 12 M HN 0.738 nan 8.290 nan 0.000 0.438 13 S N 2.775 118.542 115.700 0.110 0.000 2.603 13 S HA 0.720 5.190 4.470 -0.000 0.000 0.268 13 S C 0.017 174.646 174.600 0.049 0.000 1.317 13 S CA -0.721 57.538 58.200 0.097 0.000 1.012 13 S CB 0.665 63.950 63.200 0.141 0.000 0.926 13 S HN 0.863 nan 8.310 nan 0.000 0.539 14 R N -0.795 119.729 120.500 0.041 0.000 2.857 14 R HA 0.321 4.661 4.340 -0.000 0.000 0.216 14 R C -3.449 172.863 176.300 0.019 0.000 1.555 14 R CA -1.347 54.763 56.100 0.016 0.000 1.408 14 R CB -0.522 29.785 30.300 0.013 0.000 1.553 14 R HN 0.349 nan 8.270 nan 0.000 0.708 15 P HA 0.028 nan 4.420 nan 0.000 0.261 15 P C 0.968 178.277 177.300 0.015 0.000 1.183 15 P CA 1.872 64.987 63.100 0.025 0.000 0.761 15 P CB 0.883 32.601 31.700 0.030 0.000 0.785 16 G N 3.294 112.103 108.800 0.016 0.000 2.175 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 16 G C 0.555 175.460 174.900 0.008 0.000 0.982 16 G CA -0.295 44.812 45.100 0.010 0.000 0.641 16 G HN 0.579 nan 8.290 nan 0.000 0.527 17 R N 0.064 120.570 120.500 0.010 0.000 2.698 17 R HA 0.510 4.850 4.340 -0.000 0.000 0.422 17 R C 0.925 177.233 176.300 0.013 0.000 1.073 17 R CA 0.297 56.402 56.100 0.008 0.000 1.054 17 R CB 0.726 31.028 30.300 0.003 0.000 1.373 17 R HN 1.516 nan 8.270 nan 0.000 0.593 18 G N 1.019 109.829 108.800 0.017 0.000 2.631 18 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.504 18 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.504 18 G C -0.773 174.146 174.900 0.031 0.000 1.306 18 G CA -0.952 44.161 45.100 0.022 0.000 0.897 18 G HN 0.107 nan 8.290 nan 0.000 0.520 19 E N 0.666 120.888 120.200 0.037 0.000 2.374 19 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 19 E C -1.990 174.649 176.600 0.065 0.000 1.101 19 E CA -1.248 55.182 56.400 0.050 0.000 0.907 19 E CB 0.161 29.891 29.700 0.051 0.000 1.014 19 E HN 0.272 nan 8.360 nan 0.000 0.427 20 P HA -0.008 nan 4.420 nan 0.000 0.264 20 P C -0.124 177.251 177.300 0.125 0.000 1.183 20 P CA 0.401 63.565 63.100 0.108 0.000 0.763 20 P CB 0.433 32.216 31.700 0.139 0.000 0.807 21 R N 3.133 123.699 120.500 0.110 0.000 2.441 21 R HA 0.407 4.747 4.340 -0.000 0.000 0.284 21 R C -1.122 175.281 176.300 0.171 0.000 1.070 21 R CA -0.435 55.733 56.100 0.113 0.000 1.047 21 R CB 0.165 30.495 30.300 0.049 0.000 1.016 21 R HN 0.377 nan 8.270 nan 0.000 0.477 22 F N 5.771 125.745 119.950 0.039 0.000 2.493 22 F HA 0.512 5.039 4.527 -0.000 0.000 0.329 22 F C -1.164 174.649 175.800 0.021 0.000 1.126 22 F CA -0.728 57.276 58.000 0.007 0.000 0.937 22 F CB 0.961 39.967 39.000 0.010 0.000 1.146 22 F HN 0.343 nan 8.300 nan 0.000 0.442 23 I N 5.343 125.482 120.570 -0.718 0.000 2.545 23 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 23 I C -0.819 174.795 176.117 -0.839 0.000 1.040 23 I CA -0.948 60.033 61.300 -0.532 0.000 1.068 23 I CB 2.036 39.877 38.000 -0.265 0.000 1.251 23 I HN 0.747 nan 8.210 nan 0.000 0.424 24 A N 5.770 128.237 122.820 -0.588 0.000 2.371 24 A HA 0.879 5.199 4.320 -0.000 0.000 0.311 24 A C -0.911 176.550 177.584 -0.205 0.000 1.068 24 A CA -0.577 51.182 52.037 -0.464 0.000 0.744 24 A CB 1.740 20.142 19.000 -0.997 0.000 1.239 24 A HN 0.610 nan 8.150 nan 0.000 0.435 25 V N -0.486 119.459 119.914 0.052 0.000 2.876 25 V HA 1.003 5.122 4.120 -0.000 0.000 0.312 25 V C 0.022 176.196 176.094 0.135 0.000 1.085 25 V CA -0.122 62.209 62.300 0.053 0.000 0.945 25 V CB 1.589 33.459 31.823 0.079 0.000 1.017 25 V HN 1.544 nan 8.190 nan 0.000 0.428 26 G N 1.756 110.413 108.800 -0.237 0.000 2.513 26 G HA2 0.708 4.667 3.960 -0.000 0.000 0.317 26 G HA3 0.708 4.667 3.960 -0.000 0.000 0.317 26 G C -2.007 172.644 174.900 -0.416 0.000 1.277 26 G CA -0.624 44.069 45.100 -0.679 0.000 0.955 26 G HN 0.693 nan 8.290 nan 0.000 0.484 27 Y N 0.420 120.751 120.300 0.051 0.000 2.462 27 Y HA 0.520 5.070 4.550 -0.000 0.000 0.346 27 Y C -0.099 176.104 175.900 0.505 0.000 0.976 27 Y CA -0.785 57.551 58.100 0.392 0.000 1.044 27 Y CB 2.901 41.575 38.460 0.356 0.000 1.230 27 Y HN 0.371 nan 8.280 nan 0.000 0.455 28 V N 4.434 124.740 119.914 0.653 0.000 2.384 28 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 28 V C -0.245 176.108 176.094 0.432 0.000 1.020 28 V CA -0.745 61.801 62.300 0.412 0.000 0.850 28 V CB 0.799 32.747 31.823 0.208 0.000 0.987 28 V HN 0.976 nan 8.190 nan 0.000 0.436 29 D N 3.420 124.034 120.400 0.357 0.000 3.608 29 D HA -0.236 4.404 4.640 -0.000 0.000 0.152 29 D C 0.459 176.984 176.300 0.375 0.000 0.971 29 D CA 1.682 55.870 54.000 0.313 0.000 1.072 29 D CB -0.298 40.703 40.800 0.335 0.000 0.507 29 D HN 0.701 nan 8.370 nan 0.000 0.520 30 D N 0.727 121.369 120.400 0.404 0.000 2.395 30 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 30 D C -0.255 176.497 176.300 0.754 0.000 1.146 30 D CA 0.444 54.741 54.000 0.495 0.000 0.830 30 D CB 0.101 41.068 40.800 0.278 0.000 0.958 30 D HN 0.044 nan 8.370 nan 0.000 0.501 31 T N 0.934 115.910 114.554 0.703 0.000 2.791 31 T HA 0.158 4.508 4.350 -0.000 0.000 0.288 31 T C 0.005 174.868 174.700 0.272 0.000 0.999 31 T CA -0.548 61.854 62.100 0.502 0.000 0.952 31 T CB 2.384 71.548 68.868 0.494 0.000 0.938 31 T HN -0.029 nan 8.240 nan 0.000 0.444 32 Q N 2.461 122.132 119.800 -0.214 0.000 2.352 32 Q HA 0.286 4.626 4.340 -0.000 0.000 0.260 32 Q C -0.098 175.792 176.000 -0.183 0.000 0.976 32 Q CA -0.045 55.340 55.803 -0.698 0.000 0.881 32 Q CB 0.360 28.594 28.738 -0.841 0.000 1.235 32 Q HN 0.830 nan 8.270 nan 0.000 0.419 33 F N 2.110 121.869 119.950 -0.318 0.000 2.834 33 F HA 0.312 4.839 4.527 -0.000 0.000 0.332 33 F C -0.504 175.180 175.800 -0.193 0.000 1.056 33 F CA -0.404 57.383 58.000 -0.354 0.000 1.178 33 F CB 0.393 39.079 39.000 -0.523 0.000 1.037 33 F HN 0.187 nan 8.300 nan 0.000 0.580 34 V N 0.432 120.002 119.914 -0.572 0.000 3.049 34 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 34 V C -0.888 175.105 176.094 -0.167 0.000 1.148 34 V CA -1.191 60.980 62.300 -0.215 0.000 0.990 34 V CB 1.972 33.738 31.823 -0.096 0.000 1.039 34 V HN 0.573 nan 8.190 nan 0.000 0.430 35 R N 2.064 122.548 120.500 -0.027 0.000 2.808 35 R HA 0.875 5.215 4.340 -0.000 0.000 0.272 35 R C -2.190 174.134 176.300 0.039 0.000 0.995 35 R CA -0.667 55.401 56.100 -0.053 0.000 0.917 35 R CB 2.417 32.666 30.300 -0.084 0.000 1.217 35 R HN 0.904 nan 8.270 nan 0.000 0.471 36 F N 1.200 121.014 119.950 -0.227 0.000 2.596 36 F HA 0.424 4.951 4.527 -0.000 0.000 0.311 36 F C -1.913 173.785 175.800 -0.170 0.000 1.116 36 F CA -0.654 57.240 58.000 -0.175 0.000 0.957 36 F CB 2.462 41.286 39.000 -0.294 0.000 1.250 36 F HN 0.728 nan 8.300 nan 0.000 0.444 37 D N 2.540 122.546 120.400 -0.657 0.000 2.686 37 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 37 D C 0.426 176.419 176.300 -0.512 0.000 1.260 37 D CA 0.059 53.831 54.000 -0.380 0.000 0.910 37 D CB 2.096 42.749 40.800 -0.245 0.000 1.323 37 D HN 0.509 nan 8.370 nan 0.000 0.561 38 S N 2.417 118.032 115.700 -0.143 0.000 2.442 38 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 38 S C 1.006 175.577 174.600 -0.048 0.000 1.007 38 S CA 0.781 58.982 58.200 0.003 0.000 0.965 38 S CB 0.065 63.422 63.200 0.263 0.000 0.773 38 S HN 0.379 nan 8.310 nan 0.000 0.504 39 D N 2.109 122.467 120.400 -0.070 0.000 2.355 39 D HA 0.375 5.015 4.640 -0.000 0.000 0.218 39 D C 0.867 177.115 176.300 -0.087 0.000 1.004 39 D CA 0.557 54.522 54.000 -0.058 0.000 0.880 39 D CB -0.122 40.651 40.800 -0.045 0.000 0.911 39 D HN 0.623 nan 8.370 nan 0.000 0.528 40 A N 0.335 123.069 122.820 -0.143 0.000 2.425 40 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 40 A C 1.712 179.237 177.584 -0.098 0.000 1.077 40 A CA 0.361 52.316 52.037 -0.137 0.000 0.781 40 A CB 0.492 19.372 19.000 -0.198 0.000 1.020 40 A HN 0.143 nan 8.150 nan 0.000 0.494 41 A N 1.368 124.142 122.820 -0.077 0.000 1.892 41 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 41 A C 1.247 178.800 177.584 -0.050 0.000 1.188 41 A CA 2.120 54.125 52.037 -0.054 0.000 0.631 41 A CB -0.434 18.538 19.000 -0.047 0.000 0.822 41 A HN 0.925 nan 8.150 nan 0.000 0.447 42 S N 0.788 116.450 115.700 -0.063 0.000 2.653 42 S HA 0.481 4.950 4.470 -0.000 0.000 0.272 42 S C -2.927 171.624 174.600 -0.081 0.000 1.221 42 S CA -0.993 57.177 58.200 -0.049 0.000 1.149 42 S CB 1.307 64.488 63.200 -0.032 0.000 1.029 42 S HN 0.171 nan 8.310 nan 0.000 0.481 43 P HA 0.272 nan 4.420 nan 0.000 0.266 43 P C -0.296 176.959 177.300 -0.075 0.000 1.215 43 P CA -0.113 62.833 63.100 -0.256 0.000 0.763 43 P CB 0.291 31.845 31.700 -0.243 0.000 0.806 44 R N 0.176 120.611 120.500 -0.107 0.000 2.692 44 R HA 0.531 4.871 4.340 -0.000 0.000 0.269 44 R C -1.246 175.231 176.300 0.295 0.000 1.030 44 R CA -0.886 55.340 56.100 0.209 0.000 0.882 44 R CB 0.090 30.464 30.300 0.124 0.000 1.250 44 R HN 0.106 nan 8.270 nan 0.000 0.465 45 T N 1.901 116.779 114.554 0.540 0.000 2.853 45 T HA 0.121 4.471 4.350 -0.000 0.000 0.298 45 T C -0.445 174.471 174.700 0.360 0.000 0.978 45 T CA 0.051 62.495 62.100 0.574 0.000 1.152 45 T CB 0.387 69.680 68.868 0.709 0.000 0.914 45 T HN 0.428 nan 8.240 nan 0.000 0.539 46 E N 3.827 124.163 120.200 0.227 0.000 2.238 46 E HA 0.350 4.700 4.350 -0.000 0.000 0.267 46 E C -2.479 174.156 176.600 0.058 0.000 0.887 46 E CA -2.525 53.874 56.400 -0.001 0.000 0.769 46 E CB 1.780 31.443 29.700 -0.062 0.000 1.187 46 E HN 0.358 nan 8.360 nan 0.000 0.416 47 P HA 0.130 nan 4.420 nan 0.000 0.275 47 P C -0.259 177.003 177.300 -0.064 0.000 1.227 47 P CA -0.282 62.837 63.100 0.032 0.000 0.781 47 P CB 0.986 32.636 31.700 -0.083 0.000 0.906 48 R N 0.572 121.017 120.500 -0.092 0.000 2.549 48 R HA 0.482 4.822 4.340 -0.000 0.000 0.361 48 R C 0.106 176.285 176.300 -0.202 0.000 0.969 48 R CA -0.241 55.771 56.100 -0.145 0.000 1.158 48 R CB 0.735 30.942 30.300 -0.154 0.000 1.456 48 R HN 0.540 nan 8.270 nan 0.000 0.540 49 A N 1.128 123.757 122.820 -0.319 0.000 2.435 49 A HA 0.641 4.961 4.320 -0.000 0.000 0.304 49 A C -2.222 175.064 177.584 -0.497 0.000 1.064 49 A CA -1.333 50.410 52.037 -0.491 0.000 0.727 49 A CB 1.976 20.452 19.000 -0.874 0.000 1.284 49 A HN -0.197 nan 8.150 nan 0.000 0.415 50 P HA -0.123 nan 4.420 nan 0.000 0.217 50 P C 1.358 178.599 177.300 -0.098 0.000 1.150 50 P CA 1.436 64.448 63.100 -0.147 0.000 0.832 50 P CB -0.067 31.619 31.700 -0.024 0.000 0.787 51 W N -1.080 120.236 121.300 0.028 0.000 2.611 51 W HA 0.034 4.694 4.660 -0.000 0.000 0.251 51 W C 1.165 177.706 176.519 0.036 0.000 1.265 51 W CA -0.015 57.344 57.345 0.023 0.000 1.295 51 W CB -1.310 28.148 29.460 -0.002 0.000 1.129 51 W HN -0.066 nan 8.180 nan 0.000 0.630 52 I N 1.645 122.089 120.570 -0.211 0.000 3.226 52 I HA -0.068 4.102 4.170 -0.000 0.000 0.277 52 I C 2.237 178.482 176.117 0.212 0.000 1.243 52 I CA 1.023 62.301 61.300 -0.037 0.000 1.459 52 I CB -0.275 37.615 38.000 -0.183 0.000 1.093 52 I HN -0.139 nan 8.210 nan 0.000 0.453 53 E N 0.353 120.645 120.200 0.153 0.000 2.160 53 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 53 E C 1.881 178.622 176.600 0.236 0.000 0.991 53 E CA 1.460 57.971 56.400 0.185 0.000 0.810 53 E CB -0.211 29.516 29.700 0.045 0.000 0.742 53 E HN 0.699 nan 8.360 nan 0.000 0.466 54 Q N 0.957 120.870 119.800 0.189 0.000 2.437 54 Q HA -0.054 4.286 4.340 -0.000 0.000 0.210 54 Q C 0.093 176.203 176.000 0.184 0.000 0.972 54 Q CA 0.544 56.448 55.803 0.168 0.000 0.903 54 Q CB 0.034 28.855 28.738 0.137 0.000 0.967 54 Q HN 0.056 nan 8.270 nan 0.000 0.486 55 E N 1.735 122.048 120.200 0.189 0.000 2.398 55 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 55 E C 0.222 176.994 176.600 0.286 0.000 1.046 55 E CA 0.460 56.884 56.400 0.041 0.000 0.908 55 E CB 0.720 30.025 29.700 -0.657 0.000 0.963 55 E HN 0.361 nan 8.360 nan 0.000 0.431 56 G N 2.308 111.244 108.800 0.228 0.000 2.599 56 G HA2 0.181 4.141 3.960 -0.000 0.000 0.264 56 G HA3 0.181 4.141 3.960 -0.000 0.000 0.264 56 G C -1.599 173.551 174.900 0.417 0.000 1.200 56 G CA -1.043 44.231 45.100 0.291 0.000 0.896 56 G HN 0.277 nan 8.290 nan 0.000 0.536 57 P HA -0.190 nan 4.420 nan 0.000 0.216 57 P C 1.781 179.266 177.300 0.308 0.000 1.154 57 P CA 1.898 65.205 63.100 0.345 0.000 0.865 57 P CB 0.124 31.947 31.700 0.205 0.000 0.789 58 E N -1.370 118.967 120.200 0.229 0.000 2.110 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 58 E C 2.079 178.762 176.600 0.140 0.000 0.988 58 E CA 0.945 57.443 56.400 0.164 0.000 0.804 58 E CB -1.382 28.402 29.700 0.141 0.000 0.745 58 E HN 0.268 nan 8.360 nan 0.000 0.458 59 Y N 0.623 120.926 120.300 0.005 0.000 2.128 59 Y HA -0.233 4.316 4.550 -0.000 0.000 0.284 59 Y C 1.754 177.501 175.900 -0.256 0.000 1.154 59 Y CA 2.146 60.134 58.100 -0.187 0.000 1.149 59 Y CB -0.438 37.828 38.460 -0.323 0.000 0.976 59 Y HN 0.042 nan 8.280 nan 0.000 0.505 60 W N 0.840 122.281 121.300 0.235 0.000 2.381 60 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 60 W C 2.195 178.730 176.519 0.026 0.000 1.205 60 W CA 1.082 58.508 57.345 0.135 0.000 1.285 60 W CB -0.462 29.114 29.460 0.195 0.000 1.133 60 W HN 0.051 nan 8.180 nan 0.000 0.521 61 D N -0.036 120.503 120.400 0.232 0.000 2.144 61 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 61 D C 2.042 178.337 176.300 -0.007 0.000 0.984 61 D CA 1.365 55.433 54.000 0.113 0.000 0.834 61 D CB -0.410 40.450 40.800 0.100 0.000 0.955 61 D HN 0.005 nan 8.370 nan 0.000 0.465 62 R N 1.173 121.621 120.500 -0.087 0.000 2.075 62 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 62 R C 1.737 177.840 176.300 -0.328 0.000 1.126 62 R CA 1.163 57.149 56.100 -0.190 0.000 0.963 62 R CB -0.584 29.593 30.300 -0.204 0.000 0.858 62 R HN 0.134 nan 8.270 nan 0.000 0.435 63 N N -0.710 117.738 118.700 -0.419 0.000 2.069 63 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 63 N C 1.363 176.604 175.510 -0.449 0.000 1.031 63 N CA 2.193 54.907 53.050 -0.560 0.000 0.852 63 N CB -0.192 38.058 38.487 -0.394 0.000 1.018 63 N HN 0.304 nan 8.380 nan 0.000 0.423 64 T N 1.541 116.047 114.554 -0.080 0.000 2.788 64 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 64 T C 1.936 176.582 174.700 -0.090 0.000 1.044 64 T CA 0.899 63.040 62.100 0.069 0.000 1.139 64 T CB -0.175 68.828 68.868 0.224 0.000 0.867 64 T HN 0.269 nan 8.240 nan 0.000 0.454 65 Q N 0.918 120.639 119.800 -0.130 0.000 2.061 65 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 65 Q C 2.331 178.178 176.000 -0.255 0.000 0.984 65 Q CA 1.528 57.242 55.803 -0.148 0.000 0.846 65 Q CB -0.496 28.167 28.738 -0.124 0.000 0.902 65 Q HN 0.542 nan 8.270 nan 0.000 0.421 66 I N 0.186 120.516 120.570 -0.400 0.000 2.163 66 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 66 I C 2.083 177.883 176.117 -0.528 0.000 1.085 66 I CA 1.202 62.201 61.300 -0.501 0.000 1.347 66 I CB -0.358 37.230 38.000 -0.686 0.000 1.044 66 I HN 0.112 nan 8.210 nan 0.000 0.408 67 F N 1.018 120.654 119.950 -0.523 0.000 2.259 67 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 67 F C 2.401 177.641 175.800 -0.933 0.000 1.088 67 F CA 0.976 58.441 58.000 -0.893 0.000 1.358 67 F CB -0.869 37.277 39.000 -1.424 0.000 1.040 67 F HN -0.086 nan 8.300 nan 0.000 0.505 68 K N -0.287 119.858 120.400 -0.425 0.000 2.057 68 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 68 K C 2.007 178.496 176.600 -0.184 0.000 1.049 68 K CA 1.911 58.109 56.287 -0.149 0.000 0.931 68 K CB -0.543 31.959 32.500 0.003 0.000 0.714 68 K HN 0.159 nan 8.250 nan 0.000 0.440 69 T N 0.937 115.363 114.554 -0.212 0.000 2.746 69 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 69 T C 1.480 176.043 174.700 -0.229 0.000 1.039 69 T CA 1.552 63.543 62.100 -0.182 0.000 1.142 69 T CB -0.367 68.403 68.868 -0.163 0.000 0.866 69 T HN 0.309 nan 8.240 nan 0.000 0.444 70 N N 0.410 118.899 118.700 -0.351 0.000 2.149 70 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 70 N C 1.930 177.066 175.510 -0.624 0.000 1.019 70 N CA 1.531 54.310 53.050 -0.451 0.000 0.857 70 N CB -0.224 37.834 38.487 -0.715 0.000 0.997 70 N HN 0.275 nan 8.380 nan 0.000 0.426 71 T N 0.862 114.968 114.554 -0.747 0.000 2.665 71 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 71 T C 1.716 176.352 174.700 -0.106 0.000 1.035 71 T CA 1.114 62.980 62.100 -0.389 0.000 1.151 71 T CB -0.174 68.650 68.868 -0.074 0.000 0.862 71 T HN 0.262 nan 8.240 nan 0.000 0.438 72 Q N 0.569 120.310 119.800 -0.098 0.000 2.083 72 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 72 Q C 2.688 178.670 176.000 -0.030 0.000 0.969 72 Q CA 1.308 57.088 55.803 -0.038 0.000 0.838 72 Q CB -1.157 27.555 28.738 -0.042 0.000 0.900 72 Q HN 0.490 nan 8.270 nan 0.000 0.436 73 T N 0.815 115.334 114.554 -0.058 0.000 2.720 73 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 73 T C 1.700 176.350 174.700 -0.083 0.000 1.037 73 T CA 1.332 63.386 62.100 -0.076 0.000 1.144 73 T CB -0.423 68.382 68.868 -0.106 0.000 0.864 73 T HN 0.269 nan 8.240 nan 0.000 0.444 74 Y N 1.298 121.568 120.300 -0.051 0.000 2.293 74 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 74 Y C 2.646 178.579 175.900 0.056 0.000 1.137 74 Y CA 0.867 58.997 58.100 0.051 0.000 1.202 74 Y CB -0.133 38.417 38.460 0.150 0.000 0.990 74 Y HN 0.082 nan 8.280 nan 0.000 0.537 75 R N -0.120 120.465 120.500 0.142 0.000 2.075 75 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 75 R C 2.168 178.488 176.300 0.032 0.000 1.126 75 R CA 1.659 57.815 56.100 0.093 0.000 0.963 75 R CB -0.320 30.022 30.300 0.070 0.000 0.858 75 R HN 0.399 nan 8.270 nan 0.000 0.435 76 E N 0.487 120.685 120.200 -0.004 0.000 2.077 76 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 76 E C 1.695 178.246 176.600 -0.081 0.000 0.989 76 E CA 1.485 57.860 56.400 -0.042 0.000 0.800 76 E CB 0.136 29.808 29.700 -0.046 0.000 0.746 76 E HN 0.179 nan 8.360 nan 0.000 0.452 77 S N 0.657 116.301 115.700 -0.094 0.000 2.368 77 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 77 S C 1.947 176.457 174.600 -0.151 0.000 1.030 77 S CA 0.875 58.988 58.200 -0.144 0.000 0.999 77 S CB -0.212 62.873 63.200 -0.191 0.000 0.844 77 S HN 0.259 nan 8.310 nan 0.000 0.459 78 L N 1.044 122.245 121.223 -0.036 0.000 2.046 78 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 78 L C 2.745 179.569 176.870 -0.075 0.000 1.077 78 L CA 1.238 56.078 54.840 0.000 0.000 0.747 78 L CB -0.401 41.730 42.059 0.120 0.000 0.896 78 L HN 0.229 nan 8.230 nan 0.000 0.432 79 R N -0.000 120.454 120.500 -0.077 0.000 2.083 79 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 79 R C 2.030 178.198 176.300 -0.220 0.000 1.137 79 R CA 1.951 57.991 56.100 -0.101 0.000 0.951 79 R CB -0.656 29.603 30.300 -0.069 0.000 0.851 79 R HN 0.544 nan 8.270 nan 0.000 0.434 80 N N 0.375 118.887 118.700 -0.314 0.000 2.069 80 N HA -0.142 4.597 4.740 -0.000 0.000 0.191 80 N C 1.762 176.650 175.510 -1.036 0.000 1.031 80 N CA 0.788 53.477 53.050 -0.601 0.000 0.852 80 N CB -0.036 38.121 38.487 -0.550 0.000 1.018 80 N HN 0.049 nan 8.380 nan 0.000 0.423 81 L N 1.441 122.170 121.223 -0.824 0.000 2.046 81 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 81 L C 2.492 179.116 176.870 -0.411 0.000 1.077 81 L CA 1.358 55.728 54.840 -0.783 0.000 0.747 81 L CB -1.059 40.454 42.059 -0.909 0.000 0.896 81 L HN 0.280 nan 8.230 nan 0.000 0.432 82 R N -0.004 120.335 120.500 -0.268 0.000 2.096 82 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 82 R C 2.197 178.451 176.300 -0.077 0.000 1.139 82 R CA 1.859 57.887 56.100 -0.120 0.000 0.952 82 R CB -0.418 29.832 30.300 -0.082 0.000 0.854 82 R HN 0.404 nan 8.270 nan 0.000 0.436 83 G N -0.494 108.208 108.800 -0.164 0.000 2.422 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 83 G C 0.936 175.827 174.900 -0.014 0.000 1.146 83 G CA 0.539 45.585 45.100 -0.090 0.000 0.769 83 G HN 0.335 nan 8.290 nan 0.000 0.547 84 Y N -0.528 119.663 120.300 -0.181 0.000 2.403 84 Y HA 0.017 4.567 4.550 -0.000 0.000 0.291 84 Y C 1.563 177.216 175.900 -0.411 0.000 1.143 84 Y CA -0.160 57.739 58.100 -0.336 0.000 1.257 84 Y CB -0.523 37.636 38.460 -0.503 0.000 0.984 84 Y HN 0.325 nan 8.280 nan 0.000 0.550 85 Y N -0.320 120.036 120.300 0.093 0.000 2.584 85 Y HA 0.209 4.759 4.550 -0.000 0.000 0.254 85 Y C 0.342 176.273 175.900 0.053 0.000 1.177 85 Y CA -0.916 57.233 58.100 0.081 0.000 1.216 85 Y CB -0.365 38.161 38.460 0.109 0.000 1.172 85 Y HN 0.059 nan 8.280 nan 0.000 0.529 86 N N 0.932 119.713 118.700 0.135 0.000 2.721 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 86 N C -0.517 175.052 175.510 0.098 0.000 1.072 86 N CA 0.765 53.870 53.050 0.092 0.000 0.710 86 N CB -1.260 37.275 38.487 0.081 0.000 0.993 86 N HN 0.546 nan 8.380 nan 0.000 0.547 87 Q N 0.319 120.180 119.800 0.101 0.000 2.259 87 Q HA 0.382 4.722 4.340 -0.000 0.000 0.246 87 Q C 0.628 176.679 176.000 0.085 0.000 0.920 87 Q CA -0.459 55.402 55.803 0.098 0.000 0.895 87 Q CB 0.988 29.761 28.738 0.058 0.000 1.220 87 Q HN 0.400 nan 8.270 nan 0.000 0.439 88 S N 0.763 116.524 115.700 0.102 0.000 2.584 88 S HA 0.033 4.502 4.470 -0.000 0.000 0.270 88 S C 0.467 175.128 174.600 0.102 0.000 1.346 88 S CA -0.484 57.767 58.200 0.085 0.000 1.018 88 S CB 0.742 63.986 63.200 0.073 0.000 0.899 88 S HN 0.662 nan 8.310 nan 0.000 0.542 89 E N 0.864 121.107 120.200 0.072 0.000 2.516 89 E HA -0.001 4.349 4.350 -0.000 0.000 0.199 89 E C 1.728 178.372 176.600 0.074 0.000 1.069 89 E CA 0.613 57.056 56.400 0.071 0.000 0.876 89 E CB -0.257 29.470 29.700 0.045 0.000 0.843 89 E HN 0.788 nan 8.360 nan 0.000 0.530 90 A N 1.248 124.110 122.820 0.071 0.000 2.030 90 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 90 A C 1.402 179.005 177.584 0.032 0.000 1.164 90 A CA 0.580 52.645 52.037 0.045 0.000 0.697 90 A CB 0.065 19.085 19.000 0.033 0.000 0.827 90 A HN 0.223 nan 8.150 nan 0.000 0.457 91 G N -0.546 108.288 108.800 0.056 0.000 2.476 91 G HA2 0.465 4.425 3.960 -0.000 0.000 0.286 91 G HA3 0.465 4.425 3.960 -0.000 0.000 0.286 91 G C -0.380 174.426 174.900 -0.158 0.000 1.177 91 G CA -0.120 44.940 45.100 -0.066 0.000 0.870 91 G HN 0.166 nan 8.290 nan 0.000 0.528 92 S N -0.095 115.410 115.700 -0.324 0.000 2.508 92 S HA 0.566 5.036 4.470 -0.000 0.000 0.284 92 S C -0.728 173.543 174.600 -0.548 0.000 1.192 92 S CA -0.371 57.675 58.200 -0.256 0.000 1.070 92 S CB 1.031 64.143 63.200 -0.147 0.000 1.004 92 S HN 0.658 nan 8.310 nan 0.000 0.493 93 H N 0.295 119.357 119.070 -0.012 0.000 2.928 93 H HA 0.634 5.190 4.556 -0.000 0.000 0.371 93 H C -0.880 174.443 175.328 -0.008 0.000 1.186 93 H CA -0.658 55.349 56.048 -0.069 0.000 1.134 93 H CB 1.277 31.033 29.762 -0.010 0.000 1.824 93 H HN 0.416 nan 8.280 nan 0.000 0.554 94 I N 2.367 122.973 120.570 0.061 0.000 2.499 94 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 94 I C -0.806 175.430 176.117 0.199 0.000 1.048 94 I CA -0.455 60.906 61.300 0.103 0.000 1.062 94 I CB 1.854 39.872 38.000 0.029 0.000 1.238 94 I HN 0.296 nan 8.210 nan 0.000 0.426 95 I N 5.791 126.536 120.570 0.291 0.000 2.377 95 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 95 I C -0.429 175.869 176.117 0.300 0.000 0.987 95 I CA -0.406 61.102 61.300 0.345 0.000 1.185 95 I CB 1.586 39.832 38.000 0.411 0.000 1.341 95 I HN 0.510 nan 8.210 nan 0.000 0.455 96 Q N 5.613 125.585 119.800 0.287 0.000 2.365 96 Q HA 0.621 4.961 4.340 -0.000 0.000 0.269 96 Q C -0.873 175.326 176.000 0.332 0.000 1.061 96 Q CA -0.888 55.075 55.803 0.267 0.000 0.816 96 Q CB 3.188 32.049 28.738 0.204 0.000 1.325 96 Q HN 0.455 nan 8.270 nan 0.000 0.446 97 R N 2.657 123.360 120.500 0.338 0.000 2.628 97 R HA 0.601 4.941 4.340 -0.000 0.000 0.288 97 R C -1.442 174.979 176.300 0.202 0.000 0.980 97 R CA -0.450 55.846 56.100 0.327 0.000 0.891 97 R CB 1.285 31.838 30.300 0.422 0.000 1.188 97 R HN 0.733 nan 8.270 nan 0.000 0.450 98 M N 3.033 122.736 119.600 0.171 0.000 2.395 98 M HA 0.538 5.018 4.480 -0.000 0.000 0.307 98 M C -1.562 174.790 176.300 0.086 0.000 1.091 98 M CA -1.015 54.266 55.300 -0.032 0.000 0.919 98 M CB 2.081 34.631 32.600 -0.084 0.000 1.662 98 M HN 0.609 nan 8.290 nan 0.000 0.440 99 Y N -0.316 119.902 120.300 -0.137 0.000 2.597 99 Y HA 0.985 5.535 4.550 -0.000 0.000 0.340 99 Y C -0.569 175.388 175.900 0.095 0.000 1.097 99 Y CA -0.338 57.779 58.100 0.029 0.000 1.037 99 Y CB 1.484 39.970 38.460 0.043 0.000 1.305 99 Y HN 1.191 nan 8.280 nan 0.000 0.463 100 G N -0.360 108.624 108.800 0.307 0.000 2.333 100 G HA2 0.431 4.391 3.960 -0.000 0.000 0.288 100 G HA3 0.431 4.391 3.960 -0.000 0.000 0.288 100 G C -1.665 173.423 174.900 0.313 0.000 1.286 100 G CA -0.471 44.795 45.100 0.277 0.000 0.865 100 G HN 1.559 nan 8.290 nan 0.000 0.506 101 c N -0.684 118.058 118.600 0.238 0.000 2.634 101 c HA 0.891 5.461 4.570 -0.000 0.000 0.313 101 c C -1.207 172.994 174.090 0.184 0.000 1.198 101 c CA -1.275 55.170 56.329 0.193 0.000 1.605 101 c CB 1.603 44.174 42.510 0.101 0.000 2.196 101 c HN 0.667 nan 8.230 nan 0.000 0.486 102 D N 1.971 122.473 120.400 0.170 0.000 2.375 102 D HA 0.660 5.300 4.640 -0.000 0.000 0.247 102 D C -0.497 175.856 176.300 0.089 0.000 1.061 102 D CA -0.029 54.056 54.000 0.141 0.000 0.834 102 D CB 1.779 42.682 40.800 0.171 0.000 1.247 102 D HN 0.593 nan 8.370 nan 0.000 0.489 103 L N 1.024 122.299 121.223 0.087 0.000 2.325 103 L HA 0.642 4.981 4.340 -0.000 0.000 0.278 103 L C 1.197 178.095 176.870 0.045 0.000 1.023 103 L CA -1.018 53.861 54.840 0.065 0.000 0.811 103 L CB 1.796 43.907 42.059 0.086 0.000 1.249 103 L HN 0.308 nan 8.230 nan 0.000 0.431 104 G N 1.021 109.836 108.800 0.026 0.000 2.580 104 G HA2 0.322 4.282 3.960 -0.000 0.000 0.278 104 G HA3 0.322 4.282 3.960 -0.000 0.000 0.278 104 G C -1.946 172.961 174.900 0.011 0.000 1.212 104 G CA -1.077 44.027 45.100 0.006 0.000 0.939 104 G HN 0.444 nan 8.290 nan 0.000 0.513 105 P HA -0.129 nan 4.420 nan 0.000 0.217 105 P C 1.303 178.615 177.300 0.021 0.000 1.148 105 P CA 1.588 64.689 63.100 0.001 0.000 0.834 105 P CB 0.153 31.844 31.700 -0.016 0.000 0.783 106 D N -1.897 118.510 120.400 0.012 0.000 2.363 106 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 106 D C 1.404 177.711 176.300 0.012 0.000 0.994 106 D CA 0.962 54.967 54.000 0.009 0.000 0.890 106 D CB -0.864 39.936 40.800 0.000 0.000 0.906 106 D HN 0.246 nan 8.370 nan 0.000 0.530 107 G N 1.384 110.200 108.800 0.026 0.000 2.157 107 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 107 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 107 G C 0.262 175.166 174.900 0.008 0.000 0.979 107 G CA 0.240 45.354 45.100 0.023 0.000 0.650 107 G HN 0.749 nan 8.290 nan 0.000 0.529 108 R N -0.172 120.331 120.500 0.006 0.000 2.457 108 R HA 0.666 5.006 4.340 -0.000 0.000 0.284 108 R C 0.347 176.649 176.300 0.004 0.000 1.024 108 R CA -0.961 55.138 56.100 -0.002 0.000 1.025 108 R CB 0.780 31.076 30.300 -0.007 0.000 1.063 108 R HN 0.419 nan 8.270 nan 0.000 0.493 109 L N 4.530 125.752 121.223 -0.002 0.000 2.654 109 L HA 0.001 4.341 4.340 -0.000 0.000 0.271 109 L C 0.589 177.459 176.870 -0.001 0.000 1.169 109 L CA 0.555 55.396 54.840 0.001 0.000 0.947 109 L CB 0.289 42.342 42.059 -0.009 0.000 1.232 109 L HN 0.849 nan 8.230 nan 0.000 0.486 110 L N 4.900 126.129 121.223 0.010 0.000 2.084 110 L HA 0.133 4.473 4.340 -0.000 0.000 0.202 110 L C 0.881 177.744 176.870 -0.013 0.000 1.074 110 L CA 0.742 55.585 54.840 0.005 0.000 0.757 110 L CB -0.158 41.913 42.059 0.021 0.000 0.918 110 L HN 0.815 nan 8.230 nan 0.000 0.444 111 R N -1.421 119.069 120.500 -0.016 0.000 2.709 111 R HA 0.520 4.860 4.340 -0.000 0.000 0.270 111 R C -1.037 175.186 176.300 -0.128 0.000 1.038 111 R CA -0.544 55.501 56.100 -0.092 0.000 0.872 111 R CB 0.732 30.947 30.300 -0.143 0.000 1.259 111 R HN -0.090 nan 8.270 nan 0.000 0.473 112 G N 0.488 109.164 108.800 -0.207 0.000 2.454 112 G HA2 0.647 4.607 3.960 -0.000 0.000 0.329 112 G HA3 0.647 4.607 3.960 -0.000 0.000 0.329 112 G C -1.230 173.463 174.900 -0.346 0.000 1.177 112 G CA -0.572 44.447 45.100 -0.135 0.000 0.951 112 G HN 0.551 nan 8.290 nan 0.000 0.485 113 H N -0.173 118.964 119.070 0.112 0.000 2.806 113 H HA 0.469 5.025 4.556 -0.000 0.000 0.367 113 H C -1.654 173.784 175.328 0.183 0.000 1.136 113 H CA -0.526 55.594 56.048 0.121 0.000 1.178 113 H CB 2.984 32.807 29.762 0.102 0.000 1.718 113 H HN 0.602 nan 8.280 nan 0.000 0.540 114 D N 2.005 122.585 120.400 0.299 0.000 2.613 114 D HA 0.205 4.845 4.640 -0.000 0.000 0.230 114 D C -1.274 175.242 176.300 0.360 0.000 1.365 114 D CA -0.289 53.907 54.000 0.327 0.000 0.976 114 D CB 1.402 42.374 40.800 0.287 0.000 1.415 114 D HN 0.416 nan 8.370 nan 0.000 0.589 115 Q N 1.520 121.525 119.800 0.343 0.000 2.359 115 Q HA 0.749 5.089 4.340 -0.000 0.000 0.274 115 Q C -1.218 174.993 176.000 0.352 0.000 1.074 115 Q CA -1.053 54.951 55.803 0.336 0.000 0.810 115 Q CB 2.496 31.393 28.738 0.264 0.000 1.342 115 Q HN 0.319 nan 8.270 nan 0.000 0.427 116 S N 0.489 116.418 115.700 0.381 0.000 2.570 116 S HA 0.907 5.377 4.470 -0.000 0.000 0.286 116 S C -1.358 173.462 174.600 0.366 0.000 1.099 116 S CA -0.764 57.672 58.200 0.394 0.000 0.913 116 S CB 1.878 65.366 63.200 0.480 0.000 1.085 116 S HN 0.673 nan 8.310 nan 0.000 0.480 117 A N 1.555 124.571 122.820 0.327 0.000 2.475 117 A HA 0.775 5.095 4.320 -0.000 0.000 0.301 117 A C -2.076 175.682 177.584 0.289 0.000 1.059 117 A CA -0.532 51.684 52.037 0.299 0.000 0.710 117 A CB 1.193 20.325 19.000 0.220 0.000 1.288 117 A HN 0.748 nan 8.150 nan 0.000 0.408 118 Y N 1.371 121.732 120.300 0.101 0.000 2.331 118 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 118 Y C -0.153 175.765 175.900 0.031 0.000 0.960 118 Y CA -0.993 57.111 58.100 0.007 0.000 1.130 118 Y CB 1.083 39.475 38.460 -0.113 0.000 1.164 118 Y HN 0.886 nan 8.280 nan 0.000 0.458 119 D N 4.506 124.698 120.400 -0.345 0.000 2.737 119 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 119 D C 1.206 177.446 176.300 -0.099 0.000 1.155 119 D CA 1.957 55.789 54.000 -0.281 0.000 0.667 119 D CB -1.134 39.405 40.800 -0.435 0.000 1.060 119 D HN 1.241 nan 8.370 nan 0.000 0.427 120 G N -1.425 107.369 108.800 -0.011 0.000 2.176 120 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 120 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 120 G C 0.153 175.087 174.900 0.056 0.000 0.979 120 G CA 0.469 45.585 45.100 0.026 0.000 0.641 120 G HN 0.309 nan 8.290 nan 0.000 0.530 121 K N 1.578 122.026 120.400 0.080 0.000 2.221 121 K HA 0.419 4.738 4.320 -0.000 0.000 0.258 121 K C -0.125 176.590 176.600 0.192 0.000 0.944 121 K CA -0.948 55.407 56.287 0.114 0.000 0.823 121 K CB 1.181 33.738 32.500 0.095 0.000 1.113 121 K HN 0.253 nan 8.250 nan 0.000 0.431 122 D N 1.877 122.382 120.400 0.175 0.000 2.533 122 D HA -0.110 4.529 4.640 -0.000 0.000 0.236 122 D C 0.256 176.717 176.300 0.268 0.000 1.137 122 D CA 0.808 54.934 54.000 0.210 0.000 0.867 122 D CB 0.671 41.566 40.800 0.158 0.000 1.170 122 D HN 0.517 nan 8.370 nan 0.000 0.474 123 Y N 2.878 123.273 120.300 0.158 0.000 2.697 123 Y HA 0.356 4.905 4.550 -0.000 0.000 0.268 123 Y C 0.041 175.993 175.900 0.087 0.000 1.092 123 Y CA 0.028 58.214 58.100 0.144 0.000 1.304 123 Y CB 0.851 39.419 38.460 0.178 0.000 1.446 123 Y HN 0.394 nan 8.280 nan 0.000 0.491 124 I N 0.878 121.550 120.570 0.169 0.000 2.775 124 I HA 0.652 4.822 4.170 -0.000 0.000 0.295 124 I C -1.877 174.432 176.117 0.320 0.000 1.287 124 I CA -0.974 60.375 61.300 0.083 0.000 1.029 124 I CB 2.022 39.913 38.000 -0.182 0.000 1.282 124 I HN 0.149 nan 8.210 nan 0.000 0.426 125 A N 6.352 129.401 122.820 0.381 0.000 2.449 125 A HA 0.662 4.982 4.320 -0.000 0.000 0.302 125 A C -1.628 176.257 177.584 0.503 0.000 1.048 125 A CA -0.534 51.761 52.037 0.430 0.000 0.708 125 A CB 1.684 20.845 19.000 0.269 0.000 1.274 125 A HN 0.627 nan 8.150 nan 0.000 0.410 126 L N 2.282 123.731 121.223 0.376 0.000 2.410 126 L HA 0.237 4.576 4.340 -0.000 0.000 0.273 126 L C 0.163 176.981 176.870 -0.086 0.000 1.152 126 L CA 0.096 54.843 54.840 -0.154 0.000 0.855 126 L CB -0.041 41.853 42.059 -0.275 0.000 1.129 126 L HN 0.718 nan 8.230 nan 0.000 0.463 127 N N 3.093 121.694 118.700 -0.165 0.000 2.354 127 N HA -0.015 4.724 4.740 -0.000 0.000 0.246 127 N C 0.708 176.150 175.510 -0.112 0.000 1.285 127 N CA -0.126 52.870 53.050 -0.089 0.000 0.925 127 N CB 0.447 38.886 38.487 -0.080 0.000 1.174 127 N HN 0.708 nan 8.380 nan 0.000 0.478 128 E N 0.144 120.296 120.200 -0.080 0.000 2.265 128 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 128 E C 0.273 176.814 176.600 -0.099 0.000 0.996 128 E CA 0.968 57.311 56.400 -0.095 0.000 0.832 128 E CB 0.066 29.724 29.700 -0.069 0.000 0.756 128 E HN 0.543 nan 8.360 nan 0.000 0.491 129 D N 0.342 120.684 120.400 -0.096 0.000 2.378 129 D HA -0.190 4.450 4.640 -0.000 0.000 0.222 129 D C 1.039 177.269 176.300 -0.117 0.000 0.980 129 D CA 0.423 54.367 54.000 -0.094 0.000 0.907 129 D CB -0.429 40.322 40.800 -0.083 0.000 0.899 129 D HN 0.374 nan 8.370 nan 0.000 0.527 130 L N -0.825 120.304 121.223 -0.157 0.000 4.001 130 L HA -0.264 4.076 4.340 -0.000 0.000 0.413 130 L C 0.530 177.274 176.870 -0.209 0.000 1.185 130 L CA 0.622 55.353 54.840 -0.181 0.000 0.963 130 L CB -2.410 39.584 42.059 -0.109 0.000 1.976 130 L HN 0.104 nan 8.230 nan 0.000 0.939 131 S N -2.468 113.085 115.700 -0.244 0.000 2.691 131 S HA 0.162 4.632 4.470 -0.000 0.000 0.258 131 S C 0.503 174.938 174.600 -0.275 0.000 1.078 131 S CA 0.375 58.453 58.200 -0.204 0.000 1.000 131 S CB 1.092 64.225 63.200 -0.112 0.000 0.942 131 S HN 0.620 nan 8.310 nan 0.000 0.521 132 S N -0.119 115.376 115.700 -0.341 0.000 2.667 132 S HA 0.800 5.270 4.470 -0.000 0.000 0.292 132 S C -1.739 172.603 174.600 -0.430 0.000 1.126 132 S CA -0.893 57.133 58.200 -0.289 0.000 0.881 132 S CB 1.164 64.308 63.200 -0.094 0.000 1.132 132 S HN 0.374 nan 8.310 nan 0.000 0.492 133 W N 0.127 121.456 121.300 0.048 0.000 2.706 133 W HA 0.597 5.257 4.660 -0.000 0.000 0.346 133 W C -0.466 176.064 176.519 0.018 0.000 1.071 133 W CA -0.596 56.782 57.345 0.054 0.000 1.206 133 W CB 2.091 31.589 29.460 0.063 0.000 1.413 133 W HN 0.557 nan 8.180 nan 0.000 0.542 134 T N 2.539 117.264 114.554 0.286 0.000 2.788 134 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 134 T C -0.304 174.457 174.700 0.103 0.000 1.009 134 T CA -0.441 61.748 62.100 0.149 0.000 0.949 134 T CB 0.516 69.448 68.868 0.107 0.000 0.946 134 T HN 0.476 nan 8.240 nan 0.000 0.453 135 A N 2.244 125.069 122.820 0.009 0.000 2.290 135 A HA 0.753 5.073 4.320 -0.000 0.000 0.310 135 A C 1.379 178.893 177.584 -0.118 0.000 1.202 135 A CA -0.554 51.403 52.037 -0.134 0.000 0.837 135 A CB 0.507 19.378 19.000 -0.215 0.000 1.139 135 A HN 0.928 nan 8.150 nan 0.000 0.509 136 A N 2.117 124.845 122.820 -0.152 0.000 2.014 136 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 136 A C 0.699 178.255 177.584 -0.046 0.000 1.163 136 A CA 1.854 53.858 52.037 -0.055 0.000 0.652 136 A CB -0.395 18.610 19.000 0.008 0.000 0.808 136 A HN 1.003 nan 8.150 nan 0.000 0.449 137 D N -5.133 115.202 120.400 -0.108 0.000 2.779 137 D HA 0.175 4.815 4.640 -0.000 0.000 0.331 137 D C 0.559 176.772 176.300 -0.145 0.000 1.331 137 D CA 0.305 54.266 54.000 -0.065 0.000 0.866 137 D CB -0.271 40.558 40.800 0.048 0.000 1.409 137 D HN -0.017 nan 8.370 nan 0.000 0.486 138 T N -3.030 111.451 114.554 -0.122 0.000 2.962 138 T HA 0.089 4.439 4.350 -0.000 0.000 0.270 138 T C 1.825 176.347 174.700 -0.296 0.000 1.088 138 T CA 1.385 63.377 62.100 -0.180 0.000 1.127 138 T CB -0.550 68.240 68.868 -0.131 0.000 0.883 138 T HN 0.591 nan 8.240 nan 0.000 0.493 139 A N 2.024 124.643 122.820 -0.334 0.000 1.855 139 A HA 0.432 4.752 4.320 -0.000 0.000 0.215 139 A C 2.835 180.117 177.584 -0.503 0.000 1.191 139 A CA 1.543 53.281 52.037 -0.498 0.000 0.613 139 A CB -1.430 17.178 19.000 -0.654 0.000 0.829 139 A HN 0.705 nan 8.150 nan 0.000 0.442 140 A N -0.642 121.851 122.820 -0.545 0.000 2.024 140 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 140 A C 2.038 179.265 177.584 -0.594 0.000 1.164 140 A CA 1.694 53.200 52.037 -0.886 0.000 0.643 140 A CB -0.584 17.722 19.000 -1.157 0.000 0.806 140 A HN 0.681 nan 8.150 nan 0.000 0.451 141 Q N -0.526 119.011 119.800 -0.437 0.000 2.170 141 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 141 Q C 1.881 177.654 176.000 -0.378 0.000 0.976 141 Q CA 1.484 57.082 55.803 -0.342 0.000 0.858 141 Q CB -0.343 28.247 28.738 -0.247 0.000 0.907 141 Q HN 0.789 nan 8.270 nan 0.000 0.433 142 I N -0.041 120.237 120.570 -0.486 0.000 2.202 142 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 142 I C 2.159 177.997 176.117 -0.464 0.000 1.091 142 I CA 1.192 62.188 61.300 -0.507 0.000 1.368 142 I CB -0.510 36.993 38.000 -0.828 0.000 1.058 142 I HN 0.166 nan 8.210 nan 0.000 0.410 143 T N 0.085 114.316 114.554 -0.539 0.000 2.720 143 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 143 T C 1.853 176.008 174.700 -0.908 0.000 1.037 143 T CA 1.695 63.376 62.100 -0.698 0.000 1.144 143 T CB -0.332 68.099 68.868 -0.729 0.000 0.864 143 T HN 0.406 nan 8.240 nan 0.000 0.444 144 Q N 0.633 119.998 119.800 -0.725 0.000 2.061 144 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 144 Q C 2.550 178.363 176.000 -0.311 0.000 0.984 144 Q CA 1.372 56.827 55.803 -0.581 0.000 0.846 144 Q CB -0.045 28.474 28.738 -0.366 0.000 0.902 144 Q HN 0.429 nan 8.270 nan 0.000 0.421 145 R N 0.156 120.512 120.500 -0.240 0.000 2.091 145 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 145 R C 2.382 178.640 176.300 -0.070 0.000 1.136 145 R CA 1.738 57.764 56.100 -0.123 0.000 0.959 145 R CB -0.134 30.089 30.300 -0.128 0.000 0.856 145 R HN 0.255 nan 8.270 nan 0.000 0.437 146 K N -0.569 119.770 120.400 -0.101 0.000 2.032 146 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 146 K C 1.891 178.601 176.600 0.185 0.000 1.048 146 K CA 1.476 57.779 56.287 0.027 0.000 0.927 146 K CB -0.139 32.383 32.500 0.036 0.000 0.712 146 K HN 0.235 nan 8.250 nan 0.000 0.441 147 W N 1.750 122.943 121.300 -0.179 0.000 2.436 147 W HA -0.033 4.627 4.660 -0.000 0.000 0.284 147 W C 1.777 178.287 176.519 -0.015 0.000 1.225 147 W CA 0.428 57.670 57.345 -0.173 0.000 1.271 147 W CB -0.571 28.595 29.460 -0.489 0.000 1.114 147 W HN 0.213 nan 8.180 nan 0.000 0.559 148 E N -0.021 120.306 120.200 0.210 0.000 2.047 148 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 148 E C 2.361 179.039 176.600 0.130 0.000 0.987 148 E CA 1.409 57.930 56.400 0.202 0.000 0.799 148 E CB -0.441 29.349 29.700 0.152 0.000 0.752 148 E HN 0.099 nan 8.360 nan 0.000 0.449 149 A N 1.334 124.209 122.820 0.090 0.000 1.940 149 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 149 A C 2.251 179.871 177.584 0.061 0.000 1.176 149 A CA 1.694 53.768 52.037 0.061 0.000 0.631 149 A CB -0.439 18.586 19.000 0.040 0.000 0.814 149 A HN 0.273 nan 8.150 nan 0.000 0.446 150 A N -1.560 121.306 122.820 0.077 0.000 2.251 150 A HA 0.324 4.644 4.320 -0.000 0.000 0.209 150 A C 1.022 178.629 177.584 0.038 0.000 1.187 150 A CA 0.358 52.420 52.037 0.043 0.000 0.823 150 A CB -0.351 18.663 19.000 0.023 0.000 0.846 150 A HN 0.490 nan 8.150 nan 0.000 0.486 151 R N -1.545 119.003 120.500 0.080 0.000 3.416 151 R HA -0.167 4.173 4.340 -0.000 0.000 0.263 151 R C 0.698 177.047 176.300 0.082 0.000 1.053 151 R CA 0.429 56.582 56.100 0.087 0.000 0.705 151 R CB -2.461 27.869 30.300 0.049 0.000 1.124 151 R HN 0.333 nan 8.270 nan 0.000 0.444 152 V N -0.332 119.654 119.914 0.120 0.000 2.343 152 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 152 V C 2.641 178.844 176.094 0.181 0.000 1.051 152 V CA 2.370 64.712 62.300 0.069 0.000 1.036 152 V CB -0.497 31.277 31.823 -0.082 0.000 0.654 152 V HN 0.705 nan 8.190 nan 0.000 0.451 153 A N -0.075 122.940 122.820 0.325 0.000 1.902 153 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 153 A C 2.299 179.882 177.584 -0.000 0.000 1.181 153 A CA 2.046 54.117 52.037 0.058 0.000 0.623 153 A CB -0.514 18.404 19.000 -0.136 0.000 0.818 153 A HN 0.687 nan 8.150 nan 0.000 0.443 154 E N -0.205 120.016 120.200 0.034 0.000 2.077 154 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 154 E C 2.088 178.697 176.600 0.016 0.000 0.989 154 E CA 1.412 57.822 56.400 0.015 0.000 0.800 154 E CB -0.258 29.456 29.700 0.024 0.000 0.746 154 E HN 0.756 nan 8.360 nan 0.000 0.452 155 Q N 0.329 120.137 119.800 0.014 0.000 2.050 155 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 155 Q C 2.501 178.514 176.000 0.022 0.000 0.980 155 Q CA 1.533 57.337 55.803 0.002 0.000 0.840 155 Q CB -0.117 28.596 28.738 -0.043 0.000 0.898 155 Q HN 0.377 nan 8.270 nan 0.000 0.424 156 L N 0.230 121.458 121.223 0.008 0.000 2.046 156 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 156 L C 2.720 179.646 176.870 0.094 0.000 1.077 156 L CA 1.173 56.041 54.840 0.046 0.000 0.747 156 L CB -0.324 41.740 42.059 0.009 0.000 0.896 156 L HN 0.198 nan 8.230 nan 0.000 0.432 157 R N 0.042 120.560 120.500 0.031 0.000 2.073 157 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 157 R C 2.294 178.621 176.300 0.044 0.000 1.134 157 R CA 1.515 57.625 56.100 0.017 0.000 0.952 157 R CB -0.260 30.029 30.300 -0.019 0.000 0.850 157 R HN 0.351 nan 8.270 nan 0.000 0.433 158 A N 0.103 122.957 122.820 0.056 0.000 1.902 158 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 158 A C 2.029 179.678 177.584 0.108 0.000 1.181 158 A CA 1.454 53.529 52.037 0.064 0.000 0.623 158 A CB -0.911 18.124 19.000 0.058 0.000 0.818 158 A HN 0.637 nan 8.150 nan 0.000 0.443 159 Y N 0.482 120.796 120.300 0.024 0.000 2.133 159 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 159 Y C 1.957 177.910 175.900 0.088 0.000 1.134 159 Y CA 1.895 60.029 58.100 0.058 0.000 1.133 159 Y CB -0.404 38.082 38.460 0.044 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.502 160 L N 0.095 121.364 121.223 0.077 0.000 2.083 160 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 160 L C 2.253 179.087 176.870 -0.060 0.000 1.083 160 L CA 1.841 56.674 54.840 -0.012 0.000 0.752 160 L CB -0.510 41.614 42.059 0.108 0.000 0.899 160 L HN 0.290 nan 8.230 nan 0.000 0.433 161 E N -0.568 119.614 120.200 -0.029 0.000 2.285 161 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 161 E C 1.705 178.276 176.600 -0.047 0.000 0.997 161 E CA 0.638 57.018 56.400 -0.033 0.000 0.845 161 E CB 0.121 29.811 29.700 -0.018 0.000 0.782 161 E HN 0.560 nan 8.360 nan 0.000 0.491 162 G N 0.569 109.333 108.800 -0.059 0.000 2.508 162 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 162 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 162 G C 1.128 175.985 174.900 -0.073 0.000 2.004 162 G CA -0.389 44.682 45.100 -0.047 0.000 0.750 162 G HN -0.051 nan 8.290 nan 0.000 0.730 163 L N 0.735 121.932 121.223 -0.043 0.000 2.042 163 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 163 L C 3.023 179.889 176.870 -0.006 0.000 1.076 163 L CA 1.391 56.272 54.840 0.067 0.000 0.749 163 L CB -1.174 41.048 42.059 0.272 0.000 0.893 163 L HN 0.449 nan 8.230 nan 0.000 0.432 164 c N -0.492 117.833 118.600 -0.457 0.000 2.393 164 c HA -0.167 4.402 4.570 -0.000 0.000 0.276 164 c C 2.906 176.955 174.090 -0.067 0.000 1.215 164 c CA 1.005 57.115 56.329 -0.364 0.000 1.743 164 c CB -0.604 41.580 42.510 -0.542 0.000 2.044 164 c HN 0.350 nan 8.230 nan 0.000 0.464 165 V N 0.646 120.505 119.914 -0.090 0.000 2.358 165 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 165 V C 2.383 178.428 176.094 -0.081 0.000 1.047 165 V CA 2.353 64.620 62.300 -0.055 0.000 1.035 165 V CB -0.805 30.985 31.823 -0.054 0.000 0.658 165 V HN 0.604 nan 8.190 nan 0.000 0.452 166 E N -1.049 119.085 120.200 -0.111 0.000 2.058 166 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 166 E C 2.056 178.473 176.600 -0.306 0.000 0.997 166 E CA 1.934 58.206 56.400 -0.214 0.000 0.801 166 E CB -0.243 29.296 29.700 -0.269 0.000 0.746 166 E HN 0.711 nan 8.360 nan 0.000 0.450 167 W N 0.702 121.855 121.300 -0.246 0.000 2.381 167 W HA -0.101 4.559 4.660 -0.000 0.000 0.301 167 W C 2.218 178.308 176.519 -0.716 0.000 1.205 167 W CA 0.108 57.163 57.345 -0.485 0.000 1.285 167 W CB -0.371 28.891 29.460 -0.329 0.000 1.133 167 W HN 0.120 nan 8.180 nan 0.000 0.521 168 L N 1.233 122.385 121.223 -0.118 0.000 2.012 168 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 168 L C 2.249 179.033 176.870 -0.143 0.000 1.073 168 L CA 1.963 56.764 54.840 -0.065 0.000 0.748 168 L CB -0.890 41.194 42.059 0.041 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.883 119.523 120.500 -0.156 0.000 2.092 169 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 169 R C 2.438 178.621 176.300 -0.194 0.000 1.119 169 R CA 1.392 57.396 56.100 -0.161 0.000 0.970 169 R CB -0.412 29.806 30.300 -0.136 0.000 0.864 169 R HN 0.437 nan 8.270 nan 0.000 0.440 170 R N 0.243 120.588 120.500 -0.258 0.000 2.073 170 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 170 R C 1.736 177.975 176.300 -0.101 0.000 1.134 170 R CA 1.623 57.586 56.100 -0.229 0.000 0.952 170 R CB -0.258 29.827 30.300 -0.358 0.000 0.850 170 R HN 0.164 nan 8.270 nan 0.000 0.433 171 Y N 1.065 121.293 120.300 -0.120 0.000 2.181 171 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 171 Y C 2.233 177.790 175.900 -0.571 0.000 1.146 171 Y CA 0.843 58.748 58.100 -0.326 0.000 1.164 171 Y CB -0.782 37.454 38.460 -0.373 0.000 0.982 171 Y HN 0.067 nan 8.280 nan 0.000 0.515 172 L N -0.363 120.688 121.223 -0.287 0.000 2.083 172 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 172 L C 2.484 179.178 176.870 -0.294 0.000 1.083 172 L CA 1.753 56.370 54.840 -0.371 0.000 0.752 172 L CB -0.383 41.458 42.059 -0.364 0.000 0.899 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 E N 0.497 120.574 120.200 -0.205 0.000 2.046 173 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 173 E C 1.916 178.443 176.600 -0.123 0.000 0.982 173 E CA 1.302 57.617 56.400 -0.141 0.000 0.800 173 E CB -0.049 29.587 29.700 -0.106 0.000 0.756 173 E HN 0.278 nan 8.360 nan 0.000 0.449 174 N N -0.156 118.484 118.700 -0.101 0.000 2.166 174 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 174 N C 1.277 176.745 175.510 -0.070 0.000 1.019 174 N CA 1.465 54.504 53.050 -0.019 0.000 0.856 174 N CB -0.426 38.132 38.487 0.118 0.000 0.993 174 N HN 0.285 nan 8.380 nan 0.000 0.426 175 G N 0.734 109.308 108.800 -0.377 0.000 3.523 175 G HA2 0.001 3.961 3.960 -0.000 0.000 0.270 175 G HA3 0.001 3.961 3.960 -0.000 0.000 0.270 175 G C 1.185 175.867 174.900 -0.364 0.000 1.134 175 G CA -0.236 44.510 45.100 -0.591 0.000 0.825 175 G HN 0.379 nan 8.290 nan 0.000 0.534 176 K N 0.523 120.791 120.400 -0.220 0.000 2.152 176 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 176 K C 1.503 178.055 176.600 -0.079 0.000 1.048 176 K CA 1.380 57.578 56.287 -0.148 0.000 0.933 176 K CB -0.133 32.307 32.500 -0.100 0.000 0.721 176 K HN 0.318 nan 8.250 nan 0.000 0.447 177 E N 0.568 120.738 120.200 -0.050 0.000 2.338 177 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 177 E C 1.573 178.167 176.600 -0.009 0.000 1.007 177 E CA 1.673 58.067 56.400 -0.011 0.000 0.849 177 E CB 0.089 29.794 29.700 0.009 0.000 0.774 177 E HN 0.725 nan 8.360 nan 0.000 0.506 178 T N -1.965 112.566 114.554 -0.037 0.000 3.114 178 T HA 0.111 4.461 4.350 -0.000 0.000 0.240 178 T C 1.961 176.611 174.700 -0.083 0.000 0.983 178 T CA -0.297 61.766 62.100 -0.062 0.000 1.151 178 T CB -0.392 68.460 68.868 -0.027 0.000 0.974 178 T HN -0.018 nan 8.240 nan 0.000 0.442 179 L N 0.879 122.036 121.223 -0.109 0.000 2.141 179 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 179 L C 2.269 179.204 176.870 0.108 0.000 1.094 179 L CA 1.261 56.085 54.840 -0.027 0.000 0.763 179 L CB -0.520 41.389 42.059 -0.250 0.000 0.908 179 L HN 0.351 nan 8.230 nan 0.000 0.437 180 Q N -0.277 119.544 119.800 0.034 0.000 2.189 180 Q HA 0.162 4.502 4.340 -0.000 0.000 0.221 180 Q C 0.108 176.180 176.000 0.119 0.000 0.848 180 Q CA -0.111 55.753 55.803 0.103 0.000 1.007 180 Q CB 0.710 29.456 28.738 0.014 0.000 1.116 180 Q HN 0.225 nan 8.270 nan 0.000 0.481 181 R N 1.056 121.639 120.500 0.137 0.000 2.337 181 R HA 0.543 4.883 4.340 -0.000 0.000 0.319 181 R C -1.262 175.188 176.300 0.251 0.000 0.954 181 R CA -0.225 55.962 56.100 0.144 0.000 0.840 181 R CB 1.042 31.395 30.300 0.088 0.000 1.164 181 R HN 0.059 nan 8.270 nan 0.000 0.472 182 A N 4.435 127.404 122.820 0.247 0.000 2.276 182 A HA 0.252 4.572 4.320 -0.000 0.000 0.300 182 A C -0.832 176.948 177.584 0.327 0.000 1.235 182 A CA -0.609 51.627 52.037 0.332 0.000 0.867 182 A CB 0.488 19.616 19.000 0.213 0.000 1.137 182 A HN 0.719 nan 8.150 nan 0.000 0.527 183 D N 5.037 125.679 120.400 0.405 0.000 2.280 183 D HA 0.365 5.004 4.640 -0.000 0.000 0.243 183 D C -2.338 174.130 176.300 0.280 0.000 1.129 183 D CA -1.056 53.121 54.000 0.295 0.000 0.848 183 D CB 1.416 42.374 40.800 0.264 0.000 1.107 183 D HN 0.328 nan 8.370 nan 0.000 0.471 184 P HA 0.205 nan 4.420 nan 0.000 0.274 184 P C -2.631 174.698 177.300 0.049 0.000 1.237 184 P CA -1.451 61.719 63.100 0.117 0.000 0.793 184 P CB 0.127 31.903 31.700 0.127 0.000 0.977 185 P HA 0.170 nan 4.420 nan 0.000 0.275 185 P C -0.452 176.914 177.300 0.110 0.000 1.227 185 P CA 0.024 63.174 63.100 0.084 0.000 0.781 185 P CB 0.656 32.307 31.700 -0.081 0.000 0.906 186 K N 1.669 122.167 120.400 0.163 0.000 2.276 186 K HA 0.381 4.700 4.320 -0.000 0.000 0.283 186 K C 0.601 177.328 176.600 0.212 0.000 1.044 186 K CA -0.170 56.208 56.287 0.152 0.000 0.944 186 K CB 0.510 33.090 32.500 0.134 0.000 1.012 186 K HN 0.522 nan 8.250 nan 0.000 0.472 187 T N 0.012 114.685 114.554 0.197 0.000 2.907 187 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 187 T C -0.656 174.243 174.700 0.331 0.000 1.043 187 T CA -0.958 61.283 62.100 0.235 0.000 1.003 187 T CB 1.626 70.562 68.868 0.113 0.000 1.084 187 T HN 0.840 nan 8.240 nan 0.000 0.483 188 H N -1.234 117.953 119.070 0.194 0.000 2.987 188 H HA 0.583 5.139 4.556 -0.000 0.000 0.316 188 H C -2.243 173.264 175.328 0.300 0.000 1.380 188 H CA -0.905 55.258 56.048 0.191 0.000 1.160 188 H CB 0.871 30.713 29.762 0.134 0.000 1.865 188 H HN 0.595 nan 8.280 nan 0.000 0.521 189 V N 2.050 122.134 119.914 0.284 0.000 2.495 189 V HA 0.461 4.580 4.120 -0.000 0.000 0.298 189 V C 0.453 176.774 176.094 0.378 0.000 1.031 189 V CA -0.114 62.378 62.300 0.320 0.000 0.871 189 V CB 1.493 33.566 31.823 0.416 0.000 0.988 189 V HN 1.040 nan 8.190 nan 0.000 0.432 190 T N 0.540 115.265 114.554 0.286 0.000 2.950 190 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 190 T C -0.768 173.858 174.700 -0.124 0.000 1.035 190 T CA -0.642 61.546 62.100 0.146 0.000 1.028 190 T CB 1.971 70.931 68.868 0.153 0.000 1.109 190 T HN 0.739 nan 8.240 nan 0.000 0.514 191 H N 0.563 119.315 119.070 -0.529 0.000 2.689 191 H HA 0.361 4.917 4.556 -0.000 0.000 0.346 191 H C -1.577 173.314 175.328 -0.729 0.000 1.037 191 H CA -0.474 55.108 56.048 -0.777 0.000 1.234 191 H CB 1.313 30.235 29.762 -1.401 0.000 1.572 191 H HN 0.919 nan 8.280 nan 0.000 0.524 192 H N 5.235 123.948 119.070 -0.595 0.000 3.092 192 H HA 0.254 4.810 4.556 -0.000 0.000 0.308 192 H C -2.493 172.565 175.328 -0.449 0.000 1.047 192 H CA -1.640 54.190 56.048 -0.364 0.000 1.466 192 H CB 1.612 31.222 29.762 -0.255 0.000 1.597 192 H HN 0.455 nan 8.280 nan 0.000 0.512 193 P HA -0.113 nan 4.420 nan 0.000 0.264 193 P C 0.891 178.110 177.300 -0.136 0.000 1.183 193 P CA 0.162 63.146 63.100 -0.193 0.000 0.763 193 P CB 1.082 32.745 31.700 -0.061 0.000 0.807 194 V N 0.533 120.355 119.914 -0.153 0.000 3.379 194 V HA 0.234 4.354 4.120 -0.000 0.000 0.249 194 V C 0.514 176.563 176.094 -0.076 0.000 1.184 194 V CA 1.272 63.502 62.300 -0.115 0.000 1.106 194 V CB -0.122 31.619 31.823 -0.137 0.000 0.826 194 V HN 0.639 nan 8.190 nan 0.000 0.465 195 S N -1.212 114.445 115.700 -0.071 0.000 2.727 195 S HA 0.410 4.880 4.470 -0.000 0.000 0.278 195 S C -0.125 174.469 174.600 -0.009 0.000 1.186 195 S CA 0.163 58.347 58.200 -0.027 0.000 0.836 195 S CB 1.155 64.352 63.200 -0.006 0.000 1.186 195 S HN 0.055 nan 8.310 nan 0.000 0.499 196 D N 0.220 120.637 120.400 0.028 0.000 2.310 196 D HA 0.038 4.678 4.640 -0.000 0.000 0.212 196 D C 1.188 177.539 176.300 0.084 0.000 0.965 196 D CA 1.807 55.836 54.000 0.048 0.000 0.879 196 D CB -0.258 40.574 40.800 0.053 0.000 0.921 196 D HN 0.804 nan 8.370 nan 0.000 0.510 197 H N -1.026 118.034 119.070 -0.017 0.000 3.058 197 H HA 0.352 4.908 4.556 -0.000 0.000 0.266 197 H C -0.332 174.976 175.328 -0.033 0.000 1.135 197 H CA -0.121 55.919 56.048 -0.014 0.000 1.174 197 H CB 0.594 30.351 29.762 -0.010 0.000 1.581 197 H HN -0.135 nan 8.280 nan 0.000 0.553 198 E N 0.004 120.019 120.200 -0.309 0.000 2.383 198 E HA 0.683 5.033 4.350 -0.000 0.000 0.275 198 E C -1.467 174.963 176.600 -0.283 0.000 0.918 198 E CA -1.006 55.170 56.400 -0.373 0.000 0.764 198 E CB 2.516 31.998 29.700 -0.364 0.000 1.252 198 E HN 0.273 nan 8.360 nan 0.000 0.449 199 A N 1.107 123.709 122.820 -0.363 0.000 2.539 199 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 199 A C -0.807 176.455 177.584 -0.535 0.000 1.073 199 A CA -0.659 51.080 52.037 -0.496 0.000 0.700 199 A CB 1.868 20.391 19.000 -0.794 0.000 1.296 199 A HN 0.410 nan 8.150 nan 0.000 0.405 200 T N 2.239 116.489 114.554 -0.507 0.000 2.771 200 T HA 0.490 4.839 4.350 -0.000 0.000 0.291 200 T C -0.211 174.178 174.700 -0.519 0.000 0.954 200 T CA 0.162 61.999 62.100 -0.438 0.000 1.045 200 T CB -0.066 68.635 68.868 -0.278 0.000 0.917 200 T HN 0.397 nan 8.240 nan 0.000 0.484 201 L N 4.065 124.953 121.223 -0.558 0.000 2.264 201 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 201 L C 0.514 177.262 176.870 -0.203 0.000 1.044 201 L CA -0.633 53.934 54.840 -0.455 0.000 0.807 201 L CB 1.058 42.673 42.059 -0.740 0.000 1.192 201 L HN 0.413 nan 8.230 nan 0.000 0.425 202 R N 2.867 123.383 120.500 0.027 0.000 2.480 202 R HA 0.440 4.780 4.340 -0.000 0.000 0.306 202 R C -1.383 175.021 176.300 0.173 0.000 0.958 202 R CA -0.457 55.670 56.100 0.045 0.000 0.861 202 R CB 1.665 31.806 30.300 -0.266 0.000 1.171 202 R HN 0.692 nan 8.270 nan 0.000 0.445 203 c N 6.446 125.171 118.600 0.210 0.000 2.273 203 c HA 0.550 5.120 4.570 -0.000 0.000 0.328 203 c C -1.019 173.023 174.090 -0.080 0.000 1.275 203 c CA -0.613 55.740 56.329 0.040 0.000 1.704 203 c CB -0.496 41.853 42.510 -0.267 0.000 2.326 203 c HN 0.892 nan 8.230 nan 0.000 0.517 204 W N 4.317 125.580 121.300 -0.061 0.000 2.520 204 W HA 0.620 5.280 4.660 -0.000 0.000 0.323 204 W C -0.027 176.535 176.519 0.072 0.000 1.062 204 W CA -0.376 56.978 57.345 0.015 0.000 1.215 204 W CB 1.493 30.827 29.460 -0.210 0.000 1.340 204 W HN 0.896 nan 8.180 nan 0.000 0.516 205 A N 4.684 127.752 122.820 0.414 0.000 2.335 205 A HA 0.871 5.191 4.320 -0.000 0.000 0.304 205 A C -1.417 176.520 177.584 0.587 0.000 1.118 205 A CA -0.592 51.657 52.037 0.354 0.000 0.757 205 A CB 0.567 19.613 19.000 0.076 0.000 1.188 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 L N 1.405 122.922 121.223 0.490 0.000 2.370 206 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 206 L C 1.132 178.173 176.870 0.285 0.000 1.002 206 L CA -0.250 54.817 54.840 0.378 0.000 0.818 206 L CB 2.155 44.381 42.059 0.278 0.000 1.325 206 L HN 1.252 nan 8.230 nan 0.000 0.418 207 G N 1.617 110.491 108.800 0.123 0.000 2.160 207 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 207 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 207 G C -0.212 174.764 174.900 0.128 0.000 1.008 207 G CA 0.481 45.627 45.100 0.076 0.000 0.724 207 G HN 0.563 nan 8.290 nan 0.000 0.514 208 F N -1.088 118.919 119.950 0.094 0.000 2.377 208 F HA 0.847 5.374 4.527 -0.000 0.000 0.328 208 F C -0.164 175.821 175.800 0.309 0.000 1.094 208 F CA -2.532 55.484 58.000 0.027 0.000 1.093 208 F CB 1.024 39.808 39.000 -0.360 0.000 1.214 208 F HN 0.179 nan 8.300 nan 0.000 0.518 209 Y N 3.277 123.845 120.300 0.447 0.000 2.482 209 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 209 Y C -2.918 173.308 175.900 0.545 0.000 1.091 209 Y CA -2.526 55.869 58.100 0.492 0.000 1.027 209 Y CB 2.309 40.964 38.460 0.325 0.000 1.306 209 Y HN 0.526 nan 8.280 nan 0.000 0.446 210 P HA 0.217 nan 4.420 nan 0.000 0.289 210 P C -0.133 177.114 177.300 -0.089 0.000 1.299 210 P CA 0.342 62.952 63.100 -0.818 0.000 0.766 210 P CB 0.965 32.281 31.700 -0.640 0.000 1.226 211 A N -1.048 121.516 122.820 -0.427 0.000 2.067 211 A HA -0.097 4.222 4.320 -0.000 0.000 0.219 211 A C 1.127 178.703 177.584 -0.013 0.000 1.158 211 A CA 0.946 52.680 52.037 -0.504 0.000 0.661 211 A CB -1.119 17.103 19.000 -1.297 0.000 0.801 211 A HN 0.589 nan 8.150 nan 0.000 0.452 212 E N 0.085 120.240 120.200 -0.075 0.000 2.415 212 E HA 0.381 4.731 4.350 -0.000 0.000 0.260 212 E C -0.560 176.037 176.600 -0.005 0.000 1.016 212 E CA 0.457 56.816 56.400 -0.068 0.000 0.924 212 E CB -0.049 29.574 29.700 -0.129 0.000 0.961 212 E HN 0.416 nan 8.360 nan 0.000 0.459 213 I N 3.036 123.578 120.570 -0.048 0.000 2.908 213 I HA 0.310 4.479 4.170 -0.000 0.000 0.300 213 I C -1.364 174.687 176.117 -0.109 0.000 1.385 213 I CA -0.397 60.838 61.300 -0.107 0.000 1.004 213 I CB 2.270 40.044 38.000 -0.377 0.000 1.309 213 I HN 0.450 nan 8.210 nan 0.000 0.449 214 T N 6.956 121.446 114.554 -0.106 0.000 2.786 214 T HA 0.567 4.916 4.350 -0.000 0.000 0.283 214 T C -0.718 173.925 174.700 -0.096 0.000 0.992 214 T CA -0.401 61.648 62.100 -0.085 0.000 0.954 214 T CB 0.988 69.819 68.868 -0.062 0.000 0.934 214 T HN 0.263 nan 8.240 nan 0.000 0.440 215 L N 4.272 125.438 121.223 -0.094 0.000 2.343 215 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 215 L C 0.236 177.057 176.870 -0.082 0.000 0.996 215 L CA -0.760 54.013 54.840 -0.112 0.000 0.831 215 L CB 1.739 43.727 42.059 -0.119 0.000 1.232 215 L HN 0.759 nan 8.230 nan 0.000 0.413 216 T N -2.007 112.493 114.554 -0.090 0.000 2.900 216 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 216 T C -1.176 173.499 174.700 -0.042 0.000 1.044 216 T CA -0.698 61.397 62.100 -0.009 0.000 0.995 216 T CB 1.480 70.360 68.868 0.020 0.000 1.072 216 T HN 0.347 nan 8.240 nan 0.000 0.473 217 W N 1.270 122.650 121.300 0.133 0.000 2.469 217 W HA 0.548 5.208 4.660 -0.000 0.000 0.320 217 W C 0.342 176.973 176.519 0.185 0.000 1.086 217 W CA -0.616 56.842 57.345 0.189 0.000 1.211 217 W CB 1.612 31.174 29.460 0.170 0.000 1.298 217 W HN 0.604 nan 8.180 nan 0.000 0.525 218 Q N 2.711 122.829 119.800 0.529 0.000 2.345 218 Q HA 0.497 4.837 4.340 -0.000 0.000 0.268 218 Q C -0.598 175.539 176.000 0.229 0.000 1.054 218 Q CA -1.237 54.746 55.803 0.301 0.000 0.835 218 Q CB 2.821 31.680 28.738 0.202 0.000 1.339 218 Q HN 0.365 nan 8.270 nan 0.000 0.447 219 R N 1.914 122.417 120.500 0.005 0.000 2.393 219 R HA 0.137 4.476 4.340 -0.000 0.000 0.315 219 R C -1.051 175.153 176.300 -0.160 0.000 0.952 219 R CA -0.142 55.766 56.100 -0.320 0.000 0.842 219 R CB 0.660 30.652 30.300 -0.514 0.000 1.163 219 R HN 0.681 nan 8.270 nan 0.000 0.450 220 D N 3.497 123.812 120.400 -0.141 0.000 2.772 220 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 220 D C 0.673 176.964 176.300 -0.014 0.000 1.143 220 D CA 1.716 55.680 54.000 -0.059 0.000 0.700 220 D CB -1.183 39.580 40.800 -0.063 0.000 1.076 220 D HN 1.079 nan 8.370 nan 0.000 0.430 221 G N -0.329 108.483 108.800 0.020 0.000 2.148 221 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 221 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 221 G C -0.060 174.834 174.900 -0.010 0.000 0.981 221 G CA 0.641 45.755 45.100 0.024 0.000 0.670 221 G HN 0.507 nan 8.290 nan 0.000 0.528 222 E N 1.051 121.249 120.200 -0.004 0.000 2.165 222 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 222 E C -0.918 175.694 176.600 0.020 0.000 0.889 222 E CA -1.037 55.359 56.400 -0.006 0.000 0.756 222 E CB 1.161 30.856 29.700 -0.008 0.000 1.131 222 E HN 0.183 nan 8.360 nan 0.000 0.411 223 D N 2.962 123.367 120.400 0.009 0.000 2.533 223 D HA -0.057 4.583 4.640 -0.000 0.000 0.236 223 D C 0.103 176.447 176.300 0.074 0.000 1.137 223 D CA 0.555 54.580 54.000 0.041 0.000 0.867 223 D CB 0.595 41.401 40.800 0.010 0.000 1.170 223 D HN 0.274 nan 8.370 nan 0.000 0.474 224 Q N 1.584 121.464 119.800 0.132 0.000 2.640 224 Q HA 0.067 4.407 4.340 -0.000 0.000 0.389 224 Q C 1.197 177.268 176.000 0.118 0.000 1.012 224 Q CA -0.108 55.777 55.803 0.136 0.000 1.060 224 Q CB 0.145 29.008 28.738 0.208 0.000 1.332 224 Q HN 0.579 nan 8.270 nan 0.000 0.418 225 T N -2.219 112.384 114.554 0.081 0.000 2.746 225 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 225 T C 1.560 176.293 174.700 0.054 0.000 1.039 225 T CA 0.956 63.095 62.100 0.065 0.000 1.142 225 T CB 0.196 69.087 68.868 0.038 0.000 0.866 225 T HN 0.135 nan 8.240 nan 0.000 0.444 226 Q N 1.147 120.973 119.800 0.045 0.000 2.167 226 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 226 Q C 1.590 177.611 176.000 0.035 0.000 0.970 226 Q CA 1.176 56.999 55.803 0.034 0.000 0.855 226 Q CB -0.278 28.476 28.738 0.027 0.000 0.911 226 Q HN 0.667 nan 8.270 nan 0.000 0.438 227 D N 0.289 120.718 120.400 0.047 0.000 2.339 227 D HA 0.027 4.666 4.640 -0.000 0.000 0.217 227 D C -0.108 176.214 176.300 0.036 0.000 1.050 227 D CA 0.256 54.277 54.000 0.034 0.000 0.856 227 D CB 0.508 41.330 40.800 0.038 0.000 0.922 227 D HN 0.044 nan 8.370 nan 0.000 0.518 228 T N 1.033 115.632 114.554 0.075 0.000 2.767 228 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 228 T C 0.092 174.848 174.700 0.093 0.000 0.963 228 T CA -0.457 61.714 62.100 0.118 0.000 1.019 228 T CB 2.189 71.176 68.868 0.199 0.000 0.923 228 T HN -0.036 nan 8.240 nan 0.000 0.468 229 E N 3.815 124.084 120.200 0.116 0.000 2.130 229 E HA 0.355 4.705 4.350 -0.000 0.000 0.284 229 E C -1.085 175.562 176.600 0.078 0.000 1.018 229 E CA -0.455 56.007 56.400 0.104 0.000 0.817 229 E CB 0.493 30.296 29.700 0.172 0.000 1.078 229 E HN 0.511 nan 8.360 nan 0.000 0.396 230 L N 6.358 127.541 121.223 -0.067 0.000 2.316 230 L HA 0.300 4.640 4.340 -0.000 0.000 0.280 230 L C -0.184 176.468 176.870 -0.364 0.000 1.006 230 L CA -1.061 53.670 54.840 -0.182 0.000 0.836 230 L CB 1.613 43.617 42.059 -0.093 0.000 1.221 230 L HN 0.476 nan 8.230 nan 0.000 0.418 231 V N 0.509 119.979 119.914 -0.740 0.000 2.924 231 V HA 0.244 4.364 4.120 -0.000 0.000 0.305 231 V C 0.403 176.263 176.094 -0.389 0.000 1.073 231 V CA -0.719 61.162 62.300 -0.699 0.000 1.098 231 V CB 1.092 32.254 31.823 -1.102 0.000 1.000 231 V HN 0.856 nan 8.190 nan 0.000 0.484 232 E N 1.816 121.864 120.200 -0.252 0.000 2.452 232 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 232 E C -0.032 176.505 176.600 -0.106 0.000 0.987 232 E CA -0.209 56.105 56.400 -0.143 0.000 0.926 232 E CB 0.460 30.102 29.700 -0.095 0.000 0.934 232 E HN 0.902 nan 8.360 nan 0.000 0.452 233 T N 5.446 119.976 114.554 -0.039 0.000 2.902 233 T HA 0.070 4.420 4.350 -0.000 0.000 0.301 233 T C 0.048 174.807 174.700 0.099 0.000 1.012 233 T CA 0.186 62.322 62.100 0.060 0.000 1.151 233 T CB 0.110 69.021 68.868 0.072 0.000 0.946 233 T HN 0.460 nan 8.240 nan 0.000 0.542 234 R N 3.058 123.657 120.500 0.164 0.000 2.686 234 R HA 0.578 4.918 4.340 -0.000 0.000 0.283 234 R C -3.278 173.129 176.300 0.177 0.000 0.978 234 R CA -2.487 53.706 56.100 0.156 0.000 0.897 234 R CB 1.484 31.834 30.300 0.083 0.000 1.192 234 R HN 0.268 nan 8.270 nan 0.000 0.457 235 P HA 0.105 nan 4.420 nan 0.000 0.280 235 P C -0.074 177.122 177.300 -0.173 0.000 1.244 235 P CA -0.222 62.751 63.100 -0.211 0.000 0.784 235 P CB 1.701 33.312 31.700 -0.148 0.000 0.913 236 A N 3.078 125.741 122.820 -0.260 0.000 2.072 236 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 236 A C 1.658 179.170 177.584 -0.120 0.000 1.156 236 A CA 1.259 53.212 52.037 -0.140 0.000 0.701 236 A CB -1.185 17.737 19.000 -0.130 0.000 0.816 236 A HN 0.693 nan 8.150 nan 0.000 0.458 237 G N -0.015 108.687 108.800 -0.163 0.000 2.176 237 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 237 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 237 G C 0.154 174.991 174.900 -0.106 0.000 0.986 237 G CA 0.699 45.731 45.100 -0.114 0.000 0.643 237 G HN 0.848 nan 8.290 nan 0.000 0.522 238 D N -0.406 119.920 120.400 -0.125 0.000 2.538 238 D HA 0.315 4.955 4.640 -0.000 0.000 0.231 238 D C 1.283 177.519 176.300 -0.106 0.000 1.229 238 D CA 0.389 54.333 54.000 -0.094 0.000 0.828 238 D CB -0.231 40.528 40.800 -0.069 0.000 1.035 238 D HN 1.109 nan 8.370 nan 0.000 0.495 239 R N -1.257 119.154 120.500 -0.149 0.000 3.415 239 R HA -0.224 4.116 4.340 -0.000 0.000 0.433 239 R C -0.404 175.768 176.300 -0.213 0.000 0.524 239 R CA 1.642 57.660 56.100 -0.138 0.000 1.484 239 R CB -2.968 27.271 30.300 -0.102 0.000 2.053 239 R HN 0.325 nan 8.270 nan 0.000 0.346 240 T N -1.220 113.180 114.554 -0.257 0.000 2.824 240 T HA 0.702 5.052 4.350 -0.000 0.000 0.277 240 T C 0.063 174.348 174.700 -0.692 0.000 0.975 240 T CA -0.428 61.523 62.100 -0.248 0.000 0.966 240 T CB 0.958 69.768 68.868 -0.098 0.000 1.054 240 T HN 0.205 nan 8.240 nan 0.000 0.533 241 F N -0.428 119.242 119.950 -0.467 0.000 2.611 241 F HA 0.597 5.124 4.527 -0.000 0.000 0.324 241 F C 0.386 175.655 175.800 -0.885 0.000 1.061 241 F CA -1.030 56.563 58.000 -0.679 0.000 0.954 241 F CB 2.425 40.944 39.000 -0.802 0.000 1.301 241 F HN 0.554 nan 8.300 nan 0.000 0.482 242 Q N 1.185 120.881 119.800 -0.174 0.000 2.397 242 Q HA 0.614 4.954 4.340 -0.000 0.000 0.275 242 Q C -1.401 174.806 176.000 0.346 0.000 1.090 242 Q CA -1.237 54.670 55.803 0.174 0.000 0.809 242 Q CB 3.721 32.598 28.738 0.232 0.000 1.362 242 Q HN 0.515 nan 8.270 nan 0.000 0.431 243 K N 1.596 122.273 120.400 0.463 0.000 2.568 243 K HA 0.511 4.831 4.320 -0.000 0.000 0.273 243 K C -1.944 174.736 176.600 0.134 0.000 0.951 243 K CA -0.622 55.784 56.287 0.198 0.000 0.854 243 K CB 1.919 34.551 32.500 0.220 0.000 1.424 243 K HN 0.736 nan 8.250 nan 0.000 0.427 244 W N 0.796 121.997 121.300 -0.165 0.000 3.031 244 W HA 0.818 5.478 4.660 -0.000 0.000 0.337 244 W C -1.845 174.544 176.519 -0.217 0.000 1.187 244 W CA -1.114 56.007 57.345 -0.374 0.000 1.166 244 W CB 1.305 30.164 29.460 -1.002 0.000 1.437 244 W HN 0.671 nan 8.180 nan 0.000 0.551 245 A N 1.344 124.335 122.820 0.286 0.000 2.393 245 A HA 0.891 5.211 4.320 -0.000 0.000 0.306 245 A C -1.342 176.599 177.584 0.594 0.000 1.050 245 A CA -0.573 51.677 52.037 0.355 0.000 0.724 245 A CB 1.377 20.491 19.000 0.190 0.000 1.248 245 A HN 1.273 nan 8.150 nan 0.000 0.424 246 A N 1.125 124.244 122.820 0.499 0.000 2.435 246 A HA 0.838 5.158 4.320 -0.000 0.000 0.304 246 A C -0.549 177.002 177.584 -0.056 0.000 1.064 246 A CA -0.238 51.916 52.037 0.195 0.000 0.727 246 A CB 1.478 20.504 19.000 0.043 0.000 1.284 246 A HN 2.177 nan 8.150 nan 0.000 0.415 247 V N -0.354 119.289 119.914 -0.453 0.000 2.789 247 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 247 V C -0.548 175.233 176.094 -0.522 0.000 1.073 247 V CA -0.857 61.145 62.300 -0.496 0.000 0.921 247 V CB 1.272 32.670 31.823 -0.707 0.000 1.009 247 V HN 0.667 nan 8.190 nan 0.000 0.426 248 V N 4.748 124.441 119.914 -0.369 0.000 2.406 248 V HA 0.621 4.741 4.120 -0.000 0.000 0.272 248 V C 0.313 176.165 176.094 -0.404 0.000 1.043 248 V CA -0.012 62.071 62.300 -0.361 0.000 0.915 248 V CB 1.286 32.968 31.823 -0.236 0.000 0.988 248 V HN 1.083 nan 8.190 nan 0.000 0.466 249 V N 3.906 123.526 119.914 -0.490 0.000 2.864 249 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 249 V C -2.852 173.048 176.094 -0.324 0.000 1.073 249 V CA -3.059 58.954 62.300 -0.479 0.000 0.956 249 V CB 2.034 33.355 31.823 -0.836 0.000 1.023 249 V HN 0.643 nan 8.190 nan 0.000 0.435 250 P HA 0.257 nan 4.420 nan 0.000 0.271 250 P C -0.181 177.048 177.300 -0.119 0.000 1.220 250 P CA 0.300 63.257 63.100 -0.238 0.000 0.768 250 P CB 0.538 32.224 31.700 -0.022 0.000 0.848 251 S N 2.521 118.138 115.700 -0.138 0.000 2.537 251 S HA 0.332 4.801 4.470 -0.000 0.000 0.286 251 S C 1.627 176.267 174.600 0.066 0.000 1.299 251 S CA 0.969 59.163 58.200 -0.011 0.000 1.067 251 S CB -0.358 62.844 63.200 0.003 0.000 0.864 251 S HN 0.906 nan 8.310 nan 0.000 0.494 252 G N 2.874 111.739 108.800 0.107 0.000 2.241 252 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 252 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 252 G C 0.324 175.305 174.900 0.135 0.000 0.998 252 G CA 0.177 45.349 45.100 0.120 0.000 0.621 252 G HN 0.680 nan 8.290 nan 0.000 0.519 253 E N 0.325 120.612 120.200 0.145 0.000 2.444 253 E HA 0.256 4.606 4.350 -0.000 0.000 0.191 253 E C 1.583 178.365 176.600 0.303 0.000 1.041 253 E CA 0.117 56.634 56.400 0.196 0.000 0.883 253 E CB 0.157 29.983 29.700 0.210 0.000 1.024 253 E HN 0.551 nan 8.360 nan 0.000 0.470 254 E N 0.930 121.295 120.200 0.274 0.000 2.160 254 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 254 E C 1.630 178.474 176.600 0.407 0.000 0.991 254 E CA 0.947 57.548 56.400 0.336 0.000 0.810 254 E CB 0.087 30.047 29.700 0.433 0.000 0.742 254 E HN 0.101 nan 8.360 nan 0.000 0.466 255 Q N -0.144 119.833 119.800 0.295 0.000 2.472 255 Q HA 0.037 4.377 4.340 -0.000 0.000 0.208 255 Q C 1.330 177.436 176.000 0.177 0.000 0.958 255 Q CA 0.518 56.454 55.803 0.223 0.000 0.932 255 Q CB 0.153 28.974 28.738 0.139 0.000 1.007 255 Q HN 0.283 nan 8.270 nan 0.000 0.508 256 R N -0.806 119.787 120.500 0.155 0.000 2.299 256 R HA 0.030 4.370 4.340 -0.000 0.000 0.197 256 R C -0.154 176.059 176.300 -0.146 0.000 0.971 256 R CA 0.257 56.335 56.100 -0.037 0.000 1.030 256 R CB 0.300 30.505 30.300 -0.158 0.000 0.932 256 R HN 0.122 nan 8.270 nan 0.000 0.477 257 Y N 0.192 120.594 120.300 0.171 0.000 2.341 257 Y HA 0.244 4.794 4.550 -0.000 0.000 0.337 257 Y C 0.352 176.504 175.900 0.420 0.000 1.014 257 Y CA -0.786 57.476 58.100 0.271 0.000 1.111 257 Y CB 1.951 40.486 38.460 0.125 0.000 1.194 257 Y HN -0.136 nan 8.280 nan 0.000 0.462 258 T N -0.677 114.235 114.554 0.596 0.000 2.881 258 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 258 T C -0.926 173.820 174.700 0.078 0.000 1.000 258 T CA -0.823 61.455 62.100 0.297 0.000 0.978 258 T CB 0.945 69.867 68.868 0.091 0.000 0.997 258 T HN 0.769 nan 8.240 nan 0.000 0.443 259 c N 4.714 123.010 118.600 -0.507 0.000 2.369 259 c HA 0.534 5.104 4.570 -0.000 0.000 0.358 259 c C -0.186 173.532 174.090 -0.620 0.000 1.274 259 c CA -0.309 55.474 56.329 -0.910 0.000 1.935 259 c CB -1.024 40.694 42.510 -1.320 0.000 2.431 259 c HN 0.973 nan 8.230 nan 0.000 0.545 260 H N 4.331 123.230 119.070 -0.285 0.000 2.505 260 H HA 0.540 5.095 4.556 -0.000 0.000 0.338 260 H C -0.812 174.421 175.328 -0.158 0.000 1.057 260 H CA -0.359 55.595 56.048 -0.157 0.000 1.202 260 H CB 1.821 31.527 29.762 -0.093 0.000 1.466 260 H HN 0.510 nan 8.280 nan 0.000 0.499 261 V N 3.915 123.804 119.914 -0.041 0.000 2.487 261 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 261 V C -0.406 175.670 176.094 -0.029 0.000 1.028 261 V CA -0.796 61.464 62.300 -0.067 0.000 0.860 261 V CB 1.952 33.721 31.823 -0.092 0.000 0.991 261 V HN 0.737 nan 8.190 nan 0.000 0.427 262 Q N 2.991 122.769 119.800 -0.037 0.000 2.321 262 Q HA 0.727 5.067 4.340 -0.000 0.000 0.270 262 Q C -1.228 174.771 176.000 -0.001 0.000 1.032 262 Q CA -0.662 55.131 55.803 -0.017 0.000 0.784 262 Q CB 2.787 31.508 28.738 -0.028 0.000 1.264 262 Q HN 0.892 nan 8.270 nan 0.000 0.448 263 H N -0.254 118.761 119.070 -0.092 0.000 3.079 263 H HA 0.081 4.637 4.556 -0.000 0.000 0.356 263 H C -0.060 175.246 175.328 -0.036 0.000 1.221 263 H CA -0.427 55.565 56.048 -0.094 0.000 1.185 263 H CB 1.711 31.393 29.762 -0.134 0.000 1.882 263 H HN 0.742 nan 8.280 nan 0.000 0.543 264 E N 2.198 122.053 120.200 -0.573 0.000 2.209 264 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 264 E C 1.339 177.925 176.600 -0.023 0.000 0.993 264 E CA 1.414 57.655 56.400 -0.265 0.000 0.819 264 E CB -0.289 29.227 29.700 -0.307 0.000 0.745 264 E HN 0.792 nan 8.360 nan 0.000 0.477 265 G N 0.563 109.489 108.800 0.210 0.000 2.813 265 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 265 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 265 G C 0.523 175.537 174.900 0.190 0.000 1.150 265 G CA -0.270 44.992 45.100 0.271 0.000 0.785 265 G HN 0.072 nan 8.290 nan 0.000 0.535 266 L N 0.645 121.968 121.223 0.166 0.000 2.326 266 L HA 0.256 4.595 4.340 -0.000 0.000 0.278 266 L C -0.952 175.957 176.870 0.064 0.000 1.092 266 L CA -1.739 53.162 54.840 0.101 0.000 0.810 266 L CB 1.665 43.775 42.059 0.085 0.000 1.153 266 L HN -0.069 nan 8.230 nan 0.000 0.439 267 P HA -0.166 nan 4.420 nan 0.000 0.216 267 P C -0.875 176.442 177.300 0.028 0.000 1.157 267 P CA 1.505 64.627 63.100 0.037 0.000 0.880 267 P CB 0.180 31.900 31.700 0.034 0.000 0.791 268 K N -3.697 116.720 120.400 0.028 0.000 2.536 268 K HA 0.566 4.886 4.320 -0.000 0.000 0.269 268 K C -3.145 173.469 176.600 0.023 0.000 0.965 268 K CA -2.635 53.666 56.287 0.022 0.000 0.860 268 K CB -0.602 31.909 32.500 0.019 0.000 1.423 268 K HN -0.331 nan 8.250 nan 0.000 0.438 269 P HA 0.071 nan 4.420 nan 0.000 0.267 269 P C -0.768 176.542 177.300 0.017 0.000 1.200 269 P CA -0.077 63.035 63.100 0.021 0.000 0.772 269 P CB 0.332 32.049 31.700 0.030 0.000 0.855 270 L N 1.759 122.981 121.223 -0.001 0.000 2.343 270 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 270 L C 0.503 177.324 176.870 -0.082 0.000 1.056 270 L CA -0.271 54.552 54.840 -0.028 0.000 0.804 270 L CB 1.197 43.236 42.059 -0.033 0.000 1.203 270 L HN 0.258 nan 8.230 nan 0.000 0.440 271 T N 3.833 118.316 114.554 -0.117 0.000 2.809 271 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 271 T C -0.386 174.204 174.700 -0.184 0.000 0.992 271 T CA -0.440 61.497 62.100 -0.272 0.000 0.957 271 T CB 0.912 69.652 68.868 -0.214 0.000 0.942 271 T HN 0.268 nan 8.240 nan 0.000 0.439 272 L N 3.117 124.206 121.223 -0.223 0.000 2.354 272 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 272 L C 0.164 177.022 176.870 -0.021 0.000 1.005 272 L CA -1.206 53.579 54.840 -0.092 0.000 0.819 272 L CB 2.105 44.120 42.059 -0.074 0.000 1.311 272 L HN 0.369 nan 8.230 nan 0.000 0.423 273 R N 0.008 120.565 120.500 0.095 0.000 2.888 273 R HA 0.334 4.674 4.340 -0.000 0.000 0.266 273 R C -1.502 174.981 176.300 0.306 0.000 1.020 273 R CA -0.808 55.432 56.100 0.233 0.000 0.963 273 R CB 2.148 32.552 30.300 0.173 0.000 1.197 273 R HN 0.532 nan 8.270 nan 0.000 0.481 274 W N 2.371 123.794 121.300 0.206 0.000 2.251 274 W HA 0.060 4.720 4.660 -0.000 0.000 0.327 274 W C -0.713 175.854 176.519 0.079 0.000 1.361 274 W CA -0.019 57.416 57.345 0.150 0.000 1.234 274 W CB 0.513 30.059 29.460 0.144 0.000 1.212 274 W HN 0.430 nan 8.180 nan 0.000 0.557 275 E N 7.516 127.507 120.200 -0.349 0.000 2.183 275 E HA 0.219 4.569 4.350 -0.000 0.000 0.250 275 E C -1.795 174.346 176.600 -0.764 0.000 0.901 275 E CA -1.693 54.431 56.400 -0.461 0.000 0.741 275 E CB 0.654 30.255 29.700 -0.165 0.000 1.182 275 E HN 0.258 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.552 63.100 -0.914 0.000 0.800 276 P CB 0.000 31.099 31.700 -1.002 0.000 0.726