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 1q94_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNVKAQ SQTDRVDLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HAAEQQRAYL EGRcVEWLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWE 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.722 174.900 -0.296 0.000 0.946 1 G CA 0.000 44.983 45.100 -0.195 0.000 0.502 2 S N 0.397 115.944 115.700 -0.255 0.000 2.576 2 S HA 0.585 5.054 4.470 -0.001 0.000 0.276 2 S C -0.450 173.951 174.600 -0.331 0.000 1.339 2 S CA -0.249 57.833 58.200 -0.196 0.000 1.039 2 S CB 0.456 63.591 63.200 -0.109 0.000 0.902 2 S HN 0.498 nan 8.310 nan 0.000 0.516 3 H N 0.409 119.489 119.070 0.017 0.000 2.894 3 H HA 0.698 5.253 4.556 -0.001 0.000 0.368 3 H C -0.458 174.903 175.328 0.055 0.000 1.181 3 H CA -0.617 55.455 56.048 0.039 0.000 1.146 3 H CB 2.051 31.837 29.762 0.040 0.000 1.839 3 H HN 0.724 nan 8.280 nan 0.000 0.557 4 S N 0.973 116.813 115.700 0.234 0.000 2.537 4 S HA 0.485 4.955 4.470 -0.001 0.000 0.270 4 S C -0.887 173.839 174.600 0.208 0.000 1.142 4 S CA -0.979 57.329 58.200 0.181 0.000 0.870 4 S CB 2.360 65.624 63.200 0.107 0.000 1.112 4 S HN 0.581 nan 8.310 nan 0.000 0.466 5 M N 2.234 121.968 119.600 0.223 0.000 2.311 5 M HA 0.665 5.144 4.480 -0.001 0.000 0.325 5 M C -0.996 175.404 176.300 0.167 0.000 1.061 5 M CA -0.357 55.097 55.300 0.257 0.000 0.957 5 M CB 1.553 34.367 32.600 0.356 0.000 1.646 5 M HN 0.918 nan 8.290 nan 0.000 0.434 6 R N 2.573 123.112 120.500 0.065 0.000 2.673 6 R HA 0.573 4.912 4.340 -0.001 0.000 0.281 6 R C -2.175 173.874 176.300 -0.417 0.000 0.991 6 R CA -0.448 55.562 56.100 -0.150 0.000 0.896 6 R CB 2.084 32.330 30.300 -0.090 0.000 1.201 6 R HN 0.664 nan 8.270 nan 0.000 0.457 7 Y N 2.143 122.077 120.300 -0.611 0.000 2.409 7 Y HA 0.501 5.051 4.550 -0.001 0.000 0.343 7 Y C -0.927 174.377 175.900 -0.993 0.000 0.973 7 Y CA -0.582 57.108 58.100 -0.683 0.000 1.064 7 Y CB 1.525 39.350 38.460 -1.059 0.000 1.207 7 Y HN 0.389 nan 8.280 nan 0.000 0.452 8 F N 2.901 122.725 119.950 -0.210 0.000 2.493 8 F HA 0.525 5.051 4.527 -0.001 0.000 0.329 8 F C -0.981 174.798 175.800 -0.034 0.000 1.126 8 F CA -1.389 56.507 58.000 -0.172 0.000 0.937 8 F CB 1.188 40.158 39.000 -0.051 0.000 1.146 8 F HN 0.338 nan 8.300 nan 0.000 0.442 9 Y N 0.971 121.347 120.300 0.128 0.000 2.409 9 Y HA 0.611 5.160 4.550 -0.001 0.000 0.343 9 Y C -0.055 175.816 175.900 -0.049 0.000 0.973 9 Y CA -1.076 56.998 58.100 -0.043 0.000 1.064 9 Y CB 2.615 41.108 38.460 0.054 0.000 1.207 9 Y HN 0.397 nan 8.280 nan 0.000 0.452 10 T N 2.238 116.769 114.554 -0.038 0.000 2.881 10 T HA 0.318 4.667 4.350 -0.001 0.000 0.291 10 T C -0.747 173.927 174.700 -0.044 0.000 0.990 10 T CA -0.728 61.370 62.100 -0.003 0.000 0.976 10 T CB 1.245 70.112 68.868 -0.001 0.000 0.970 10 T HN 0.449 nan 8.240 nan 0.000 0.438 11 S N 2.359 118.113 115.700 0.089 0.000 2.498 11 S HA 0.633 5.103 4.470 -0.001 0.000 0.317 11 S C -0.453 174.218 174.600 0.118 0.000 1.090 11 S CA -0.625 57.672 58.200 0.162 0.000 1.089 11 S CB 1.107 64.463 63.200 0.259 0.000 0.997 11 S HN 0.508 nan 8.310 nan 0.000 0.470 12 V N 3.774 123.745 119.914 0.096 0.000 2.444 12 V HA 0.486 4.605 4.120 -0.001 0.000 0.294 12 V C 0.253 176.389 176.094 0.070 0.000 1.022 12 V CA -0.845 61.494 62.300 0.065 0.000 0.850 12 V CB 1.787 33.627 31.823 0.027 0.000 0.992 12 V HN 0.936 nan 8.190 nan 0.000 0.426 13 S N 5.237 120.985 115.700 0.080 0.000 2.584 13 S HA 0.611 5.080 4.470 -0.001 0.000 0.273 13 S C 0.033 174.661 174.600 0.047 0.000 1.311 13 S CA -0.761 57.486 58.200 0.079 0.000 1.034 13 S CB 0.738 64.010 63.200 0.120 0.000 0.939 13 S HN 0.847 nan 8.310 nan 0.000 0.513 14 R N 0.297 120.821 120.500 0.040 0.000 2.687 14 R HA 0.354 4.693 4.340 -0.001 0.000 0.264 14 R C -3.349 172.965 176.300 0.024 0.000 1.715 14 R CA -1.667 54.446 56.100 0.022 0.000 1.633 14 R CB 0.016 30.325 30.300 0.014 0.000 1.353 14 R HN 0.353 nan 8.270 nan 0.000 0.653 15 P HA 0.021 nan 4.420 nan 0.000 0.264 15 P C 0.862 178.174 177.300 0.019 0.000 1.193 15 P CA 1.363 64.481 63.100 0.031 0.000 0.763 15 P CB 0.871 32.597 31.700 0.044 0.000 0.810 16 G N 3.230 112.039 108.800 0.016 0.000 2.157 16 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.239 16 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.239 16 G C 0.485 175.389 174.900 0.007 0.000 0.982 16 G CA -0.127 44.979 45.100 0.010 0.000 0.650 16 G HN 0.556 nan 8.290 nan 0.000 0.527 17 R N -0.675 119.830 120.500 0.009 0.000 2.544 17 R HA 0.549 4.888 4.340 -0.001 0.000 0.426 17 R C 1.164 177.469 176.300 0.008 0.000 0.943 17 R CA 0.820 56.924 56.100 0.006 0.000 1.162 17 R CB 0.630 30.933 30.300 0.004 0.000 1.588 17 R HN 1.743 nan 8.270 nan 0.000 0.563 18 G N 0.935 109.742 108.800 0.011 0.000 2.512 18 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.210 18 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.210 18 G C -0.943 173.967 174.900 0.018 0.000 1.295 18 G CA -0.530 44.577 45.100 0.012 0.000 0.934 18 G HN 0.227 nan 8.290 nan 0.000 0.554 19 E N 2.287 122.498 120.200 0.019 0.000 2.415 19 E HA 0.424 4.773 4.350 -0.001 0.000 0.262 19 E C -1.336 175.287 176.600 0.040 0.000 1.038 19 E CA -0.348 56.067 56.400 0.026 0.000 0.921 19 E CB 0.518 30.233 29.700 0.025 0.000 0.950 19 E HN 0.445 nan 8.360 nan 0.000 0.438 20 P HA -0.001 nan 4.420 nan 0.000 0.269 20 P C -0.887 176.471 177.300 0.097 0.000 1.215 20 P CA 0.078 63.221 63.100 0.072 0.000 0.780 20 P CB 0.585 32.335 31.700 0.083 0.000 0.898 21 R N 2.193 122.751 120.500 0.097 0.000 2.297 21 R HA 0.432 4.771 4.340 -0.001 0.000 0.308 21 R C -1.188 175.223 176.300 0.185 0.000 1.029 21 R CA -0.585 55.583 56.100 0.113 0.000 0.929 21 R CB 0.208 30.542 30.300 0.057 0.000 1.046 21 R HN 0.437 nan 8.270 nan 0.000 0.461 22 F N 5.967 125.953 119.950 0.060 0.000 2.493 22 F HA 0.537 5.063 4.527 -0.000 0.000 0.329 22 F C -1.244 174.628 175.800 0.121 0.000 1.126 22 F CA -0.715 57.344 58.000 0.098 0.000 0.937 22 F CB 0.997 40.070 39.000 0.121 0.000 1.146 22 F HN 0.364 nan 8.300 nan 0.000 0.442 23 I N 5.410 125.706 120.570 -0.457 0.000 2.533 23 I HA 0.722 4.891 4.170 -0.001 0.000 0.290 23 I C -0.888 175.027 176.117 -0.336 0.000 1.056 23 I CA -0.777 60.373 61.300 -0.250 0.000 1.057 23 I CB 2.031 39.971 38.000 -0.101 0.000 1.240 23 I HN 0.748 nan 8.210 nan 0.000 0.423 24 A N 5.665 128.466 122.820 -0.030 0.000 2.435 24 A HA 0.943 5.262 4.320 -0.001 0.000 0.304 24 A C -1.068 176.663 177.584 0.246 0.000 1.064 24 A CA -0.618 51.543 52.037 0.208 0.000 0.727 24 A CB 1.949 21.172 19.000 0.372 0.000 1.284 24 A HN 0.673 nan 8.150 nan 0.000 0.415 25 V N -0.970 119.124 119.914 0.301 0.000 2.888 25 V HA 0.948 5.067 4.120 -0.001 0.000 0.309 25 V C -0.070 176.162 176.094 0.230 0.000 1.114 25 V CA -0.058 62.361 62.300 0.198 0.000 0.940 25 V CB 1.406 33.338 31.823 0.182 0.000 1.021 25 V HN 1.631 nan 8.190 nan 0.000 0.426 26 G N 2.361 111.090 108.800 -0.118 0.000 2.461 26 G HA2 0.703 4.662 3.960 -0.001 0.000 0.323 26 G HA3 0.703 4.662 3.960 -0.001 0.000 0.323 26 G C -1.858 172.862 174.900 -0.299 0.000 1.229 26 G CA -0.631 44.160 45.100 -0.515 0.000 0.941 26 G HN 0.675 nan 8.290 nan 0.000 0.477 27 Y N 0.472 120.796 120.300 0.041 0.000 2.524 27 Y HA 0.552 5.101 4.550 -0.001 0.000 0.344 27 Y C -0.107 176.066 175.900 0.456 0.000 1.012 27 Y CA -0.838 57.476 58.100 0.357 0.000 1.068 27 Y CB 2.970 41.590 38.460 0.267 0.000 1.249 27 Y HN 0.331 nan 8.280 nan 0.000 0.468 28 V N 4.250 124.511 119.914 0.579 0.000 2.325 28 V HA 0.268 4.387 4.120 -0.001 0.000 0.280 28 V C -0.396 175.923 176.094 0.376 0.000 1.016 28 V CA -0.731 61.779 62.300 0.350 0.000 0.818 28 V CB 0.239 32.149 31.823 0.145 0.000 1.019 28 V HN 0.978 nan 8.190 nan 0.000 0.434 29 D N 2.899 123.493 120.400 0.324 0.000 3.307 29 D HA -0.211 4.428 4.640 -0.001 0.000 0.197 29 D C 0.302 176.801 176.300 0.331 0.000 1.363 29 D CA 1.407 55.567 54.000 0.267 0.000 1.100 29 D CB -0.118 40.861 40.800 0.299 0.000 0.616 29 D HN 0.610 nan 8.370 nan 0.000 0.719 30 D N 1.197 121.773 120.400 0.293 0.000 2.663 30 D HA 0.132 4.771 4.640 -0.001 0.000 0.243 30 D C -0.230 176.487 176.300 0.695 0.000 1.218 30 D CA 0.678 54.912 54.000 0.390 0.000 0.846 30 D CB -0.147 40.682 40.800 0.050 0.000 1.014 30 D HN 0.053 nan 8.370 nan 0.000 0.476 31 T N 0.563 115.515 114.554 0.662 0.000 2.937 31 T HA 0.139 4.488 4.350 -0.001 0.000 0.297 31 T C -0.228 174.603 174.700 0.217 0.000 0.991 31 T CA -0.644 61.736 62.100 0.467 0.000 0.990 31 T CB 2.717 71.864 68.868 0.465 0.000 0.991 31 T HN -0.015 nan 8.240 nan 0.000 0.440 32 Q N 2.576 122.244 119.800 -0.220 0.000 2.286 32 Q HA 0.356 4.695 4.340 -0.001 0.000 0.257 32 Q C -0.225 175.722 176.000 -0.089 0.000 0.941 32 Q CA -0.270 55.191 55.803 -0.570 0.000 0.912 32 Q CB 0.383 28.658 28.738 -0.771 0.000 1.192 32 Q HN 0.810 nan 8.270 nan 0.000 0.410 33 F N 2.540 122.337 119.950 -0.255 0.000 2.747 33 F HA 0.287 4.813 4.527 -0.001 0.000 0.305 33 F C -0.172 175.514 175.800 -0.190 0.000 1.065 33 F CA -0.299 57.507 58.000 -0.324 0.000 1.230 33 F CB 0.094 38.761 39.000 -0.554 0.000 1.027 33 F HN 0.198 nan 8.300 nan 0.000 0.607 34 V N -0.130 119.400 119.914 -0.640 0.000 3.102 34 V HA 0.890 5.009 4.120 -0.001 0.000 0.312 34 V C -0.954 175.057 176.094 -0.138 0.000 1.135 34 V CA -0.912 61.235 62.300 -0.255 0.000 1.022 34 V CB 2.070 33.786 31.823 -0.179 0.000 1.056 34 V HN 0.694 nan 8.190 nan 0.000 0.436 35 R N 1.837 122.359 120.500 0.038 0.000 2.664 35 R HA 0.523 4.862 4.340 -0.001 0.000 0.260 35 R C -2.864 173.556 176.300 0.199 0.000 1.062 35 R CA -0.448 55.709 56.100 0.094 0.000 0.902 35 R CB 1.451 31.758 30.300 0.011 0.000 1.258 35 R HN 1.102 nan 8.270 nan 0.000 0.465 36 F N 2.290 122.287 119.950 0.078 0.000 2.557 36 F HA 0.465 4.991 4.527 -0.001 0.000 0.316 36 F C -1.448 174.411 175.800 0.099 0.000 1.141 36 F CA -0.676 57.386 58.000 0.103 0.000 0.922 36 F CB 1.923 41.023 39.000 0.165 0.000 1.194 36 F HN 0.609 nan 8.300 nan 0.000 0.443 37 D N 3.101 123.093 120.400 -0.680 0.000 2.505 37 D HA 0.170 4.809 4.640 -0.001 0.000 0.250 37 D C 0.749 176.674 176.300 -0.626 0.000 1.164 37 D CA 0.001 53.742 54.000 -0.431 0.000 0.870 37 D CB 1.890 42.550 40.800 -0.233 0.000 1.160 37 D HN 0.547 nan 8.370 nan 0.000 0.549 38 S N 2.565 118.083 115.700 -0.303 0.000 2.440 38 S HA -0.202 4.268 4.470 -0.001 0.000 0.240 38 S C 1.037 175.573 174.600 -0.106 0.000 1.014 38 S CA 0.953 59.089 58.200 -0.107 0.000 0.980 38 S CB 0.056 63.382 63.200 0.211 0.000 0.775 38 S HN 0.379 nan 8.310 nan 0.000 0.499 39 D N 1.549 121.881 120.400 -0.113 0.000 2.339 39 D HA 0.474 5.113 4.640 -0.001 0.000 0.217 39 D C 0.827 177.068 176.300 -0.099 0.000 1.050 39 D CA 0.509 54.463 54.000 -0.078 0.000 0.856 39 D CB 0.327 41.097 40.800 -0.050 0.000 0.922 39 D HN 0.614 nan 8.370 nan 0.000 0.518 40 A N 0.016 122.741 122.820 -0.158 0.000 2.259 40 A HA 0.626 4.945 4.320 -0.001 0.000 0.278 40 A C 1.282 178.802 177.584 -0.107 0.000 1.107 40 A CA 0.268 52.223 52.037 -0.135 0.000 0.828 40 A CB 0.719 19.615 19.000 -0.173 0.000 1.111 40 A HN 0.101 nan 8.150 nan 0.000 0.498 41 A N -0.409 122.364 122.820 -0.078 0.000 2.044 41 A HA 0.151 4.471 4.320 -0.001 0.000 0.213 41 A C 2.257 179.815 177.584 -0.044 0.000 1.169 41 A CA 1.430 53.436 52.037 -0.052 0.000 0.724 41 A CB -0.959 18.016 19.000 -0.041 0.000 0.840 41 A HN 1.535 nan 8.150 nan 0.000 0.463 42 S N -1.061 114.605 115.700 -0.057 0.000 2.370 42 S HA -0.240 4.229 4.470 -0.001 0.000 0.226 42 S C 1.137 175.735 174.600 -0.002 0.000 1.033 42 S CA 1.622 59.800 58.200 -0.037 0.000 1.011 42 S CB -0.359 62.809 63.200 -0.052 0.000 0.852 42 S HN 0.637 nan 8.310 nan 0.000 0.457 43 Q N 0.619 120.403 119.800 -0.026 0.000 2.475 43 Q HA -0.153 4.187 4.340 -0.001 0.000 0.280 43 Q C -0.448 175.708 176.000 0.262 0.000 1.234 43 Q CA 0.924 56.768 55.803 0.067 0.000 0.873 43 Q CB -1.571 27.212 28.738 0.075 0.000 1.256 43 Q HN 0.822 nan 8.270 nan 0.000 0.475 44 R N -0.951 119.693 120.500 0.240 0.000 2.799 44 R HA 0.558 4.897 4.340 -0.001 0.000 0.270 44 R C -0.557 176.005 176.300 0.436 0.000 1.010 44 R CA -1.306 54.993 56.100 0.330 0.000 0.916 44 R CB 0.699 31.092 30.300 0.154 0.000 1.228 44 R HN 0.233 nan 8.270 nan 0.000 0.469 45 M N 1.747 121.602 119.600 0.426 0.000 2.228 45 M HA 0.117 4.596 4.480 -0.001 0.000 0.351 45 M C -0.729 175.760 176.300 0.315 0.000 1.233 45 M CA 1.077 56.637 55.300 0.433 0.000 1.129 45 M CB 0.431 33.251 32.600 0.366 0.000 1.604 45 M HN 0.416 nan 8.290 nan 0.000 0.457 46 E N 5.617 125.944 120.200 0.211 0.000 2.336 46 E HA 0.566 4.915 4.350 -0.001 0.000 0.267 46 E C -2.625 173.995 176.600 0.034 0.000 0.906 46 E CA -2.143 54.245 56.400 -0.019 0.000 0.781 46 E CB 1.508 31.172 29.700 -0.059 0.000 1.261 46 E HN 0.473 nan 8.360 nan 0.000 0.436 47 P HA 0.227 nan 4.420 nan 0.000 0.286 47 P C -0.396 176.860 177.300 -0.074 0.000 1.269 47 P CA -0.462 62.630 63.100 -0.014 0.000 0.787 47 P CB 1.063 32.694 31.700 -0.115 0.000 0.920 48 R N 1.579 122.024 120.500 -0.091 0.000 2.565 48 R HA 0.495 4.834 4.340 -0.001 0.000 0.347 48 R C 0.003 176.219 176.300 -0.139 0.000 1.010 48 R CA -0.352 55.680 56.100 -0.112 0.000 1.126 48 R CB 0.725 30.951 30.300 -0.122 0.000 1.331 48 R HN 0.535 nan 8.270 nan 0.000 0.552 49 A N 1.802 124.480 122.820 -0.236 0.000 2.402 49 A HA 0.497 4.816 4.320 -0.001 0.000 0.291 49 A C -2.112 175.215 177.584 -0.429 0.000 1.051 49 A CA -1.158 50.646 52.037 -0.388 0.000 0.716 49 A CB 1.823 20.343 19.000 -0.800 0.000 1.223 49 A HN -0.173 nan 8.150 nan 0.000 0.425 50 P HA -0.154 nan 4.420 nan 0.000 0.221 50 P C 1.185 178.483 177.300 -0.004 0.000 1.145 50 P CA 1.296 64.356 63.100 -0.066 0.000 0.795 50 P CB -0.080 31.635 31.700 0.025 0.000 0.775 51 W N -0.576 120.760 121.300 0.059 0.000 2.584 51 W HA 0.078 4.737 4.660 -0.001 0.000 0.264 51 W C 1.462 178.033 176.519 0.087 0.000 1.264 51 W CA -0.213 57.165 57.345 0.054 0.000 1.306 51 W CB -1.486 27.985 29.460 0.018 0.000 1.110 51 W HN -0.160 nan 8.180 nan 0.000 0.606 52 I N 2.122 122.457 120.570 -0.391 0.000 2.830 52 I HA -0.120 4.049 4.170 -0.001 0.000 0.263 52 I C 1.965 178.203 176.117 0.201 0.000 1.230 52 I CA 1.242 62.439 61.300 -0.172 0.000 1.480 52 I CB -0.462 37.336 38.000 -0.337 0.000 1.095 52 I HN -0.077 nan 8.210 nan 0.000 0.455 53 E N -0.069 120.233 120.200 0.169 0.000 2.516 53 E HA -0.135 4.214 4.350 -0.001 0.000 0.199 53 E C 1.264 178.018 176.600 0.255 0.000 1.069 53 E CA 0.081 56.634 56.400 0.254 0.000 0.876 53 E CB 0.016 29.769 29.700 0.089 0.000 0.843 53 E HN 0.543 nan 8.360 nan 0.000 0.530 54 Q N 0.536 120.469 119.800 0.222 0.000 2.444 54 Q HA 0.005 4.344 4.340 -0.001 0.000 0.206 54 Q C 0.043 176.153 176.000 0.184 0.000 0.948 54 Q CA 0.627 56.541 55.803 0.185 0.000 0.946 54 Q CB 0.301 29.142 28.738 0.171 0.000 1.027 54 Q HN 0.212 nan 8.270 nan 0.000 0.513 55 E N 0.429 120.763 120.200 0.223 0.000 2.331 55 E HA 0.335 4.685 4.350 -0.001 0.000 0.272 55 E C 0.256 177.059 176.600 0.339 0.000 1.036 55 E CA -0.171 56.302 56.400 0.121 0.000 0.864 55 E CB 0.929 30.419 29.700 -0.350 0.000 1.035 55 E HN 0.124 nan 8.360 nan 0.000 0.408 56 G N 2.214 111.168 108.800 0.256 0.000 2.580 56 G HA2 0.195 4.154 3.960 -0.001 0.000 0.278 56 G HA3 0.195 4.154 3.960 -0.001 0.000 0.278 56 G C -1.600 173.553 174.900 0.422 0.000 1.212 56 G CA -1.062 44.220 45.100 0.303 0.000 0.939 56 G HN 0.287 nan 8.290 nan 0.000 0.513 57 P HA -0.129 nan 4.420 nan 0.000 0.217 57 P C 1.434 178.915 177.300 0.301 0.000 1.151 57 P CA 1.504 64.819 63.100 0.358 0.000 0.849 57 P CB 0.206 32.035 31.700 0.214 0.000 0.787 58 E N -2.002 118.334 120.200 0.226 0.000 2.072 58 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 58 E C 1.977 178.664 176.600 0.144 0.000 0.985 58 E CA 0.889 57.389 56.400 0.167 0.000 0.801 58 E CB -0.815 28.976 29.700 0.152 0.000 0.750 58 E HN 0.344 nan 8.360 nan 0.000 0.452 59 Y N -0.080 120.222 120.300 0.003 0.000 2.181 59 Y HA -0.245 4.305 4.550 -0.001 0.000 0.288 59 Y C 1.488 177.207 175.900 -0.302 0.000 1.146 59 Y CA 1.544 59.543 58.100 -0.169 0.000 1.164 59 Y CB -0.294 38.005 38.460 -0.268 0.000 0.982 59 Y HN 0.055 nan 8.280 nan 0.000 0.515 60 W N 0.851 122.221 121.300 0.118 0.000 2.381 60 W HA -0.130 4.529 4.660 -0.002 0.000 0.301 60 W C 2.205 178.693 176.519 -0.052 0.000 1.205 60 W CA 1.045 58.390 57.345 0.001 0.000 1.285 60 W CB -0.389 29.133 29.460 0.103 0.000 1.133 60 W HN 0.014 nan 8.180 nan 0.000 0.521 61 D N -0.100 120.402 120.400 0.169 0.000 2.117 61 D HA -0.242 4.397 4.640 -0.001 0.000 0.197 61 D C 1.966 178.257 176.300 -0.015 0.000 0.987 61 D CA 1.667 55.716 54.000 0.082 0.000 0.829 61 D CB -0.718 40.130 40.800 0.080 0.000 0.961 61 D HN 0.343 nan 8.370 nan 0.000 0.460 62 Q N 0.558 120.316 119.800 -0.070 0.000 2.046 62 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 62 Q C 1.721 177.585 176.000 -0.227 0.000 0.975 62 Q CA 1.100 56.824 55.803 -0.133 0.000 0.836 62 Q CB 0.180 28.844 28.738 -0.123 0.000 0.896 62 Q HN 0.051 nan 8.270 nan 0.000 0.428 63 E N 0.104 120.088 120.200 -0.359 0.000 2.106 63 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 63 E C 2.065 178.529 176.600 -0.226 0.000 0.984 63 E CA 1.616 57.789 56.400 -0.379 0.000 0.806 63 E CB -0.306 29.046 29.700 -0.581 0.000 0.750 63 E HN 0.419 nan 8.360 nan 0.000 0.458 64 T N 0.978 115.458 114.554 -0.123 0.000 2.777 64 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 64 T C 1.975 176.559 174.700 -0.194 0.000 1.040 64 T CA 1.207 63.244 62.100 -0.105 0.000 1.141 64 T CB -0.057 68.831 68.868 0.035 0.000 0.868 64 T HN 0.117 nan 8.240 nan 0.000 0.444 65 R N 1.015 121.428 120.500 -0.144 0.000 2.081 65 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 65 R C 2.002 178.183 176.300 -0.198 0.000 1.131 65 R CA 1.384 57.398 56.100 -0.144 0.000 0.960 65 R CB -0.090 30.151 30.300 -0.098 0.000 0.856 65 R HN 0.285 nan 8.270 nan 0.000 0.436 66 N N -0.161 118.410 118.700 -0.215 0.000 2.354 66 N HA -0.110 4.630 4.740 -0.001 0.000 0.179 66 N C 1.520 176.848 175.510 -0.304 0.000 1.021 66 N CA 0.680 53.591 53.050 -0.231 0.000 0.887 66 N CB -0.057 38.304 38.487 -0.211 0.000 0.974 66 N HN 0.076 nan 8.380 nan 0.000 0.437 67 V N 1.032 120.719 119.914 -0.379 0.000 2.719 67 V HA -0.028 4.092 4.120 -0.001 0.000 0.252 67 V C 1.911 177.562 176.094 -0.739 0.000 1.065 67 V CA 1.319 63.310 62.300 -0.515 0.000 1.086 67 V CB -0.144 31.365 31.823 -0.524 0.000 0.700 67 V HN 0.142 nan 8.190 nan 0.000 0.467 68 K N -0.072 119.948 120.400 -0.634 0.000 2.103 68 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 68 K C 2.230 178.568 176.600 -0.436 0.000 1.052 68 K CA 1.220 57.172 56.287 -0.558 0.000 0.945 68 K CB -0.290 32.003 32.500 -0.345 0.000 0.722 68 K HN 0.525 nan 8.250 nan 0.000 0.443 69 A N 1.127 123.740 122.820 -0.344 0.000 1.902 69 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 69 A C 2.110 179.516 177.584 -0.297 0.000 1.181 69 A CA 1.633 53.512 52.037 -0.264 0.000 0.623 69 A CB -0.459 18.420 19.000 -0.202 0.000 0.818 69 A HN 0.241 nan 8.150 nan 0.000 0.443 70 Q N 0.984 120.561 119.800 -0.372 0.000 2.079 70 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 70 Q C 2.150 177.842 176.000 -0.513 0.000 0.974 70 Q CA 2.625 58.211 55.803 -0.362 0.000 0.840 70 Q CB -0.544 27.965 28.738 -0.381 0.000 0.898 70 Q HN 0.699 nan 8.270 nan 0.000 0.430 71 S N -0.410 114.708 115.700 -0.970 0.000 2.402 71 S HA -0.213 4.256 4.470 -0.001 0.000 0.229 71 S C 1.945 176.266 174.600 -0.464 0.000 1.021 71 S CA 1.090 58.580 58.200 -1.184 0.000 0.974 71 S CB -0.450 61.715 63.200 -1.726 0.000 0.800 71 S HN 0.576 nan 8.310 nan 0.000 0.484 72 Q N 1.117 120.705 119.800 -0.353 0.000 2.079 72 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 72 Q C 1.920 177.836 176.000 -0.139 0.000 0.974 72 Q CA 1.753 57.438 55.803 -0.197 0.000 0.840 72 Q CB -0.478 28.159 28.738 -0.170 0.000 0.898 72 Q HN 0.582 nan 8.270 nan 0.000 0.430 73 T N 1.282 115.750 114.554 -0.143 0.000 2.746 73 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 73 T C 1.054 175.730 174.700 -0.040 0.000 1.039 73 T CA 1.455 63.509 62.100 -0.078 0.000 1.142 73 T CB -0.268 68.560 68.868 -0.066 0.000 0.866 73 T HN 0.355 nan 8.240 nan 0.000 0.444 74 D N 0.430 120.813 120.400 -0.029 0.000 2.219 74 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 74 D C 2.218 178.531 176.300 0.020 0.000 0.970 74 D CA 0.638 54.665 54.000 0.046 0.000 0.851 74 D CB -0.218 40.684 40.800 0.169 0.000 0.943 74 D HN 0.273 nan 8.370 nan 0.000 0.488 75 R N 0.709 121.199 120.500 -0.017 0.000 2.081 75 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 75 R C 2.233 178.515 176.300 -0.030 0.000 1.131 75 R CA 1.394 57.487 56.100 -0.012 0.000 0.960 75 R CB -0.054 30.223 30.300 -0.038 0.000 0.856 75 R HN 0.196 nan 8.270 nan 0.000 0.436 76 V N -1.944 117.941 119.914 -0.048 0.000 2.548 76 V HA -0.085 4.034 4.120 -0.001 0.000 0.249 76 V C 1.283 177.321 176.094 -0.093 0.000 1.055 76 V CA 1.762 64.025 62.300 -0.061 0.000 1.065 76 V CB -0.400 31.390 31.823 -0.055 0.000 0.681 76 V HN 0.128 nan 8.190 nan 0.000 0.462 77 D N 0.417 120.761 120.400 -0.094 0.000 2.178 77 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 77 D C 1.969 178.136 176.300 -0.221 0.000 0.974 77 D CA 1.054 54.952 54.000 -0.170 0.000 0.841 77 D CB -0.135 40.591 40.800 -0.123 0.000 0.953 77 D HN 0.395 nan 8.370 nan 0.000 0.478 78 L N 0.829 121.984 121.223 -0.113 0.000 2.042 78 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 78 L C 2.343 179.139 176.870 -0.122 0.000 1.076 78 L CA 1.745 56.543 54.840 -0.070 0.000 0.749 78 L CB -1.081 40.992 42.059 0.024 0.000 0.893 78 L HN 0.067 nan 8.230 nan 0.000 0.432 79 G N -2.626 106.107 108.800 -0.111 0.000 2.404 79 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.215 79 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.215 79 G C 1.637 176.429 174.900 -0.180 0.000 1.174 79 G CA 1.179 46.212 45.100 -0.110 0.000 0.780 79 G HN 0.424 nan 8.290 nan 0.000 0.537 80 T N -0.071 114.325 114.554 -0.263 0.000 2.857 80 T HA -0.009 4.341 4.350 -0.001 0.000 0.266 80 T C 2.368 176.657 174.700 -0.686 0.000 1.048 80 T CA 0.993 62.842 62.100 -0.417 0.000 1.139 80 T CB -0.177 68.415 68.868 -0.459 0.000 0.874 80 T HN 0.001 nan 8.240 nan 0.000 0.455 81 L N 1.113 121.937 121.223 -0.666 0.000 2.201 81 L HA 0.270 4.609 4.340 -0.001 0.000 0.212 81 L C 2.701 179.386 176.870 -0.308 0.000 1.105 81 L CA 1.349 55.776 54.840 -0.688 0.000 0.775 81 L CB -0.826 40.577 42.059 -1.094 0.000 0.913 81 L HN 0.285 nan 8.230 nan 0.000 0.440 82 R N -0.581 119.755 120.500 -0.274 0.000 2.080 82 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 82 R C 2.213 178.507 176.300 -0.011 0.000 1.137 82 R CA 1.616 57.632 56.100 -0.140 0.000 0.943 82 R CB -0.703 29.513 30.300 -0.141 0.000 0.846 82 R HN 0.409 nan 8.270 nan 0.000 0.431 83 G N -0.454 108.328 108.800 -0.031 0.000 2.418 83 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 83 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 83 G C 0.996 175.991 174.900 0.158 0.000 1.158 83 G CA 0.594 45.725 45.100 0.052 0.000 0.771 83 G HN 0.310 nan 8.290 nan 0.000 0.545 84 Y N -0.224 120.051 120.300 -0.042 0.000 2.256 84 Y HA -0.040 4.509 4.550 -0.002 0.000 0.288 84 Y C 1.952 177.728 175.900 -0.207 0.000 1.155 84 Y CA 0.075 58.100 58.100 -0.126 0.000 1.203 84 Y CB -0.625 37.742 38.460 -0.155 0.000 0.980 84 Y HN 0.330 nan 8.280 nan 0.000 0.530 85 Y N -0.276 120.099 120.300 0.126 0.000 2.468 85 Y HA 0.134 4.683 4.550 -0.002 0.000 0.268 85 Y C 0.319 176.260 175.900 0.069 0.000 1.177 85 Y CA -0.561 57.601 58.100 0.105 0.000 1.265 85 Y CB -0.840 37.708 38.460 0.146 0.000 1.103 85 Y HN 0.083 nan 8.280 nan 0.000 0.522 86 N N 1.217 120.004 118.700 0.146 0.000 2.705 86 N HA -0.240 4.499 4.740 -0.001 0.000 0.255 86 N C -0.816 174.756 175.510 0.104 0.000 1.008 86 N CA 0.514 53.622 53.050 0.096 0.000 0.742 86 N CB -0.905 37.623 38.487 0.067 0.000 0.906 86 N HN 0.498 nan 8.380 nan 0.000 0.541 87 Q N -0.175 119.683 119.800 0.096 0.000 2.226 87 Q HA 0.550 4.889 4.340 -0.001 0.000 0.256 87 Q C 0.333 176.372 176.000 0.065 0.000 0.962 87 Q CA -0.861 54.992 55.803 0.084 0.000 0.887 87 Q CB 1.285 30.043 28.738 0.032 0.000 1.282 87 Q HN 0.362 nan 8.270 nan 0.000 0.449 88 S N 0.783 116.536 115.700 0.088 0.000 2.680 88 S HA -0.076 4.393 4.470 -0.001 0.000 0.249 88 S C 0.531 175.178 174.600 0.078 0.000 1.358 88 S CA -0.151 58.093 58.200 0.075 0.000 0.963 88 S CB 0.086 63.332 63.200 0.077 0.000 0.984 88 S HN 0.779 nan 8.310 nan 0.000 0.584 89 E N -0.535 119.705 120.200 0.067 0.000 2.651 89 E HA 0.210 4.559 4.350 -0.001 0.000 0.208 89 E C -0.825 175.819 176.600 0.072 0.000 0.997 89 E CA -0.211 56.228 56.400 0.065 0.000 1.020 89 E CB 0.012 29.736 29.700 0.039 0.000 1.052 89 E HN 0.450 nan 8.360 nan 0.000 0.465 90 D N 1.046 121.495 120.400 0.081 0.000 2.449 90 D HA 0.089 4.728 4.640 -0.001 0.000 0.210 90 D C 0.947 177.280 176.300 0.054 0.000 1.094 90 D CA 0.151 54.186 54.000 0.058 0.000 0.846 90 D CB 0.739 41.563 40.800 0.040 0.000 1.003 90 D HN 0.232 nan 8.370 nan 0.000 0.504 91 G N 0.213 109.074 108.800 0.102 0.000 2.547 91 G HA2 0.351 4.311 3.960 -0.001 0.000 0.291 91 G HA3 0.351 4.311 3.960 -0.001 0.000 0.291 91 G C -0.499 174.357 174.900 -0.072 0.000 1.211 91 G CA -0.223 44.877 45.100 -0.001 0.000 0.950 91 G HN 0.028 nan 8.290 nan 0.000 0.504 92 S N -0.663 114.857 115.700 -0.301 0.000 2.449 92 S HA 0.594 5.063 4.470 -0.001 0.000 0.310 92 S C -0.951 173.336 174.600 -0.523 0.000 1.096 92 S CA -0.661 57.399 58.200 -0.233 0.000 1.095 92 S CB 0.323 63.434 63.200 -0.147 0.000 1.007 92 S HN 0.585 nan 8.310 nan 0.000 0.474 93 H N 0.876 119.925 119.070 -0.035 0.000 2.747 93 H HA 0.651 5.206 4.556 -0.001 0.000 0.371 93 H C 0.052 175.348 175.328 -0.052 0.000 1.161 93 H CA -0.605 55.385 56.048 -0.097 0.000 1.167 93 H CB 1.948 31.697 29.762 -0.022 0.000 1.732 93 H HN 0.601 nan 8.280 nan 0.000 0.544 94 T N -0.036 114.502 114.554 -0.026 0.000 2.893 94 T HA 0.697 5.046 4.350 -0.001 0.000 0.291 94 T C -0.712 174.048 174.700 0.101 0.000 1.028 94 T CA -0.814 61.306 62.100 0.034 0.000 0.995 94 T CB 0.853 69.713 68.868 -0.014 0.000 1.051 94 T HN 0.444 nan 8.240 nan 0.000 0.470 95 I N 2.130 122.796 120.570 0.161 0.000 2.465 95 I HA 0.409 4.579 4.170 -0.001 0.000 0.291 95 I C -0.290 175.929 176.117 0.170 0.000 1.014 95 I CA -0.809 60.607 61.300 0.194 0.000 1.093 95 I CB 2.183 40.287 38.000 0.173 0.000 1.267 95 I HN 0.643 nan 8.210 nan 0.000 0.431 96 Q N 6.382 126.289 119.800 0.177 0.000 2.356 96 Q HA 0.699 5.039 4.340 -0.001 0.000 0.270 96 Q C -1.278 174.855 176.000 0.221 0.000 1.058 96 Q CA -0.676 55.239 55.803 0.185 0.000 0.802 96 Q CB 3.459 32.286 28.738 0.149 0.000 1.303 96 Q HN 0.515 nan 8.270 nan 0.000 0.444 97 I N 2.257 122.968 120.570 0.235 0.000 2.533 97 I HA 0.504 4.673 4.170 -0.001 0.000 0.290 97 I C -0.930 175.192 176.117 0.008 0.000 1.056 97 I CA -0.810 60.617 61.300 0.213 0.000 1.057 97 I CB 1.970 40.190 38.000 0.366 0.000 1.240 97 I HN 0.430 nan 8.210 nan 0.000 0.423 98 M N 8.108 127.701 119.600 -0.011 0.000 2.326 98 M HA 0.498 4.977 4.480 -0.001 0.000 0.292 98 M C -2.155 174.098 176.300 -0.080 0.000 1.081 98 M CA -0.501 54.618 55.300 -0.301 0.000 0.919 98 M CB 1.947 34.399 32.600 -0.248 0.000 1.634 98 M HN 0.605 nan 8.290 nan 0.000 0.451 99 Y N 1.744 121.918 120.300 -0.210 0.000 2.592 99 Y HA 0.884 5.433 4.550 -0.001 0.000 0.334 99 Y C -0.796 175.160 175.900 0.092 0.000 1.136 99 Y CA -0.531 57.587 58.100 0.030 0.000 1.042 99 Y CB 0.995 39.515 38.460 0.100 0.000 1.325 99 Y HN 0.916 nan 8.280 nan 0.000 0.457 100 G N -0.353 108.733 108.800 0.478 0.000 2.342 100 G HA2 0.519 4.478 3.960 -0.001 0.000 0.297 100 G HA3 0.519 4.478 3.960 -0.001 0.000 0.297 100 G C -1.685 173.513 174.900 0.497 0.000 1.313 100 G CA -0.435 44.922 45.100 0.427 0.000 0.830 100 G HN 1.573 nan 8.290 nan 0.000 0.506 101 c N -0.805 118.035 118.600 0.400 0.000 2.712 101 c HA 0.883 5.453 4.570 -0.001 0.000 0.308 101 c C -1.230 173.011 174.090 0.251 0.000 1.201 101 c CA -1.204 55.345 56.329 0.365 0.000 1.554 101 c CB 1.687 44.422 42.510 0.374 0.000 2.117 101 c HN 0.629 nan 8.230 nan 0.000 0.480 102 D N 1.202 121.678 120.400 0.126 0.000 2.375 102 D HA 0.677 5.316 4.640 -0.001 0.000 0.247 102 D C -0.252 176.011 176.300 -0.062 0.000 1.061 102 D CA 0.010 54.041 54.000 0.053 0.000 0.834 102 D CB 2.120 42.963 40.800 0.072 0.000 1.247 102 D HN 0.885 nan 8.370 nan 0.000 0.489 103 V N -0.453 119.477 119.914 0.026 0.000 2.962 103 V HA 0.991 5.110 4.120 -0.001 0.000 0.313 103 V C 0.563 176.672 176.094 0.025 0.000 1.099 103 V CA -0.798 61.517 62.300 0.024 0.000 0.971 103 V CB 1.579 33.454 31.823 0.087 0.000 1.028 103 V HN 0.457 nan 8.190 nan 0.000 0.430 104 G N 1.128 109.933 108.800 0.008 0.000 2.509 104 G HA2 0.559 4.519 3.960 -0.001 0.000 0.269 104 G HA3 0.559 4.519 3.960 -0.001 0.000 0.269 104 G C -1.955 172.959 174.900 0.024 0.000 1.416 104 G CA -1.035 44.061 45.100 -0.006 0.000 1.052 104 G HN 0.638 nan 8.290 nan 0.000 0.542 105 P HA 0.038 nan 4.420 nan 0.000 0.229 105 P C 0.666 177.990 177.300 0.040 0.000 1.160 105 P CA 1.027 64.144 63.100 0.027 0.000 0.777 105 P CB 0.186 31.884 31.700 -0.004 0.000 0.814 106 D N -1.632 118.784 120.400 0.027 0.000 2.328 106 D HA 0.101 4.741 4.640 -0.001 0.000 0.226 106 D C 1.301 177.618 176.300 0.029 0.000 1.066 106 D CA 0.163 54.176 54.000 0.022 0.000 0.861 106 D CB -1.188 39.620 40.800 0.013 0.000 0.912 106 D HN 0.099 nan 8.370 nan 0.000 0.521 107 G N 0.711 109.539 108.800 0.048 0.000 2.225 107 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.267 107 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.267 107 G C 0.146 175.077 174.900 0.051 0.000 1.024 107 G CA 0.161 45.290 45.100 0.048 0.000 0.784 107 G HN 0.520 nan 8.290 nan 0.000 0.507 108 R N -1.172 119.361 120.500 0.054 0.000 2.474 108 R HA 0.574 4.913 4.340 -0.001 0.000 0.295 108 R C 0.254 176.614 176.300 0.101 0.000 0.980 108 R CA -1.075 55.070 56.100 0.076 0.000 0.934 108 R CB 0.546 30.878 30.300 0.053 0.000 1.101 108 R HN 0.171 nan 8.270 nan 0.000 0.469 109 F N 4.378 124.332 119.950 0.006 0.000 2.590 109 F HA -0.039 4.487 4.527 -0.001 0.000 0.389 109 F C 0.194 175.999 175.800 0.008 0.000 1.049 109 F CA 0.584 58.590 58.000 0.010 0.000 1.199 109 F CB 0.413 39.410 39.000 -0.005 0.000 1.058 109 F HN 0.495 nan 8.300 nan 0.000 0.556 110 L N 5.246 126.020 121.223 -0.748 0.000 2.356 110 L HA 0.259 4.598 4.340 -0.001 0.000 0.193 110 L C 0.474 176.790 176.870 -0.924 0.000 1.087 110 L CA 0.036 54.535 54.840 -0.568 0.000 0.817 110 L CB -0.121 41.764 42.059 -0.291 0.000 1.035 110 L HN 0.594 nan 8.230 nan 0.000 0.482 111 R N -0.319 119.483 120.500 -1.164 0.000 2.712 111 R HA 0.539 4.878 4.340 -0.001 0.000 0.272 111 R C -1.195 174.807 176.300 -0.496 0.000 1.032 111 R CA -0.535 55.055 56.100 -0.850 0.000 0.874 111 R CB 1.301 31.303 30.300 -0.496 0.000 1.256 111 R HN -0.032 nan 8.270 nan 0.000 0.468 112 G N 0.827 109.554 108.800 -0.122 0.000 2.495 112 G HA2 0.657 4.616 3.960 -0.001 0.000 0.318 112 G HA3 0.657 4.616 3.960 -0.001 0.000 0.318 112 G C -1.713 173.063 174.900 -0.207 0.000 1.257 112 G CA -0.534 44.623 45.100 0.095 0.000 0.962 112 G HN 0.346 nan 8.290 nan 0.000 0.483 113 Y N 0.158 120.565 120.300 0.179 0.000 2.524 113 Y HA 0.849 5.398 4.550 -0.001 0.000 0.344 113 Y C 0.341 176.364 175.900 0.205 0.000 1.012 113 Y CA -1.314 56.874 58.100 0.147 0.000 1.068 113 Y CB 2.840 41.360 38.460 0.101 0.000 1.249 113 Y HN 0.571 nan 8.280 nan 0.000 0.468 114 R N 2.250 122.953 120.500 0.339 0.000 3.008 114 R HA 0.291 4.630 4.340 -0.001 0.000 0.284 114 R C -2.135 174.384 176.300 0.364 0.000 1.187 114 R CA -0.697 55.612 56.100 0.348 0.000 1.139 114 R CB 0.671 31.148 30.300 0.294 0.000 1.273 114 R HN 0.848 nan 8.270 nan 0.000 0.410 115 Q N 1.884 121.892 119.800 0.347 0.000 2.353 115 Q HA 0.622 4.961 4.340 -0.001 0.000 0.275 115 Q C -1.463 174.730 176.000 0.320 0.000 1.029 115 Q CA -1.100 54.909 55.803 0.344 0.000 0.848 115 Q CB 2.744 31.645 28.738 0.272 0.000 1.390 115 Q HN 0.320 nan 8.270 nan 0.000 0.401 116 D N 0.872 121.481 120.400 0.350 0.000 2.457 116 D HA 0.766 5.405 4.640 -0.001 0.000 0.240 116 D C -1.205 175.283 176.300 0.313 0.000 1.041 116 D CA -0.374 53.823 54.000 0.328 0.000 0.861 116 D CB 2.040 43.063 40.800 0.372 0.000 1.394 116 D HN 0.731 nan 8.370 nan 0.000 0.473 117 A N 1.165 124.143 122.820 0.263 0.000 2.413 117 A HA 0.636 4.955 4.320 -0.001 0.000 0.307 117 A C -1.845 175.884 177.584 0.242 0.000 1.087 117 A CA -0.717 51.471 52.037 0.252 0.000 0.750 117 A CB 1.440 20.549 19.000 0.182 0.000 1.296 117 A HN 0.464 nan 8.150 nan 0.000 0.423 118 Y N 1.095 121.433 120.300 0.064 0.000 2.338 118 Y HA 0.442 4.991 4.550 -0.001 0.000 0.333 118 Y C -0.278 175.597 175.900 -0.042 0.000 0.968 118 Y CA -0.940 57.129 58.100 -0.052 0.000 1.123 118 Y CB 1.188 39.536 38.460 -0.186 0.000 1.165 118 Y HN 0.888 nan 8.280 nan 0.000 0.452 119 D N 4.505 124.600 120.400 -0.509 0.000 2.772 119 D HA -0.181 4.458 4.640 -0.001 0.000 0.233 119 D C 1.176 177.372 176.300 -0.174 0.000 1.143 119 D CA 1.982 55.730 54.000 -0.419 0.000 0.700 119 D CB -1.150 39.300 40.800 -0.583 0.000 1.076 119 D HN 1.274 nan 8.370 nan 0.000 0.430 120 G N -0.905 107.849 108.800 -0.077 0.000 2.179 120 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 120 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 120 G C 0.315 175.230 174.900 0.025 0.000 0.977 120 G CA 0.775 45.865 45.100 -0.016 0.000 0.641 120 G HN 0.466 nan 8.290 nan 0.000 0.533 121 K N 0.841 121.269 120.400 0.047 0.000 2.316 121 K HA 0.348 4.667 4.320 -0.001 0.000 0.251 121 K C -0.740 175.960 176.600 0.166 0.000 0.934 121 K CA -1.032 55.312 56.287 0.096 0.000 0.802 121 K CB 1.317 33.871 32.500 0.091 0.000 1.171 121 K HN 0.087 nan 8.250 nan 0.000 0.426 122 D N 1.887 122.382 120.400 0.159 0.000 2.648 122 D HA -0.163 4.476 4.640 -0.001 0.000 0.229 122 D C 0.204 176.654 176.300 0.249 0.000 1.119 122 D CA 0.994 55.108 54.000 0.189 0.000 0.850 122 D CB 0.415 41.301 40.800 0.142 0.000 1.169 122 D HN 0.526 nan 8.370 nan 0.000 0.489 123 Y N 2.761 123.148 120.300 0.146 0.000 2.583 123 Y HA 0.375 4.924 4.550 -0.001 0.000 0.270 123 Y C 0.260 176.210 175.900 0.083 0.000 1.113 123 Y CA 0.102 58.284 58.100 0.135 0.000 1.307 123 Y CB 0.723 39.263 38.460 0.133 0.000 1.369 123 Y HN 0.429 nan 8.280 nan 0.000 0.506 124 I N 0.643 121.301 120.570 0.147 0.000 2.775 124 I HA 0.637 4.806 4.170 -0.001 0.000 0.295 124 I C -1.829 174.479 176.117 0.318 0.000 1.287 124 I CA -0.950 60.399 61.300 0.082 0.000 1.029 124 I CB 2.032 39.938 38.000 -0.158 0.000 1.282 124 I HN 0.170 nan 8.210 nan 0.000 0.426 125 A N 5.822 128.880 122.820 0.397 0.000 2.539 125 A HA 0.708 5.027 4.320 -0.001 0.000 0.296 125 A C -1.867 176.012 177.584 0.490 0.000 1.073 125 A CA -0.528 51.778 52.037 0.448 0.000 0.700 125 A CB 1.778 20.944 19.000 0.276 0.000 1.296 125 A HN 0.626 nan 8.150 nan 0.000 0.405 126 L N 1.592 122.998 121.223 0.305 0.000 2.349 126 L HA 0.403 4.743 4.340 -0.001 0.000 0.275 126 L C -0.069 176.757 176.870 -0.074 0.000 1.115 126 L CA -0.191 54.556 54.840 -0.155 0.000 0.820 126 L CB 0.377 42.238 42.059 -0.330 0.000 1.135 126 L HN 0.695 nan 8.230 nan 0.000 0.445 127 N N 2.889 121.503 118.700 -0.144 0.000 2.445 127 N HA 0.084 4.824 4.740 -0.001 0.000 0.264 127 N C 0.630 176.081 175.510 -0.099 0.000 1.227 127 N CA -0.288 52.718 53.050 -0.074 0.000 0.963 127 N CB 0.659 39.111 38.487 -0.058 0.000 1.188 127 N HN 0.665 nan 8.380 nan 0.000 0.491 128 E N 0.017 120.172 120.200 -0.075 0.000 2.209 128 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 128 E C 0.394 176.952 176.600 -0.071 0.000 0.993 128 E CA 1.243 57.587 56.400 -0.093 0.000 0.819 128 E CB 0.006 29.660 29.700 -0.077 0.000 0.745 128 E HN 0.577 nan 8.360 nan 0.000 0.477 129 D N 0.019 120.379 120.400 -0.067 0.000 2.371 129 D HA -0.150 4.490 4.640 -0.001 0.000 0.221 129 D C 0.767 177.018 176.300 -0.081 0.000 0.986 129 D CA 0.278 54.244 54.000 -0.057 0.000 0.899 129 D CB -0.378 40.392 40.800 -0.051 0.000 0.902 129 D HN 0.167 nan 8.370 nan 0.000 0.530 130 L N -0.830 120.320 121.223 -0.122 0.000 3.781 130 L HA -0.311 4.028 4.340 -0.001 0.000 0.426 130 L C 1.183 177.935 176.870 -0.197 0.000 1.197 130 L CA 1.078 55.819 54.840 -0.166 0.000 0.907 130 L CB -1.644 40.361 42.059 -0.090 0.000 1.812 130 L HN 0.517 nan 8.230 nan 0.000 0.956 131 R N -1.707 118.667 120.500 -0.211 0.000 2.551 131 R HA 0.251 4.590 4.340 -0.001 0.000 0.316 131 R C 0.314 176.508 176.300 -0.177 0.000 0.934 131 R CA 0.469 56.471 56.100 -0.163 0.000 1.117 131 R CB 0.640 30.892 30.300 -0.079 0.000 1.626 131 R HN 0.267 nan 8.270 nan 0.000 0.513 132 S N -0.469 115.079 115.700 -0.253 0.000 2.599 132 S HA 0.662 5.131 4.470 -0.001 0.000 0.287 132 S C -1.297 173.147 174.600 -0.260 0.000 1.105 132 S CA -0.872 57.235 58.200 -0.155 0.000 0.899 132 S CB 1.228 64.411 63.200 -0.028 0.000 1.100 132 S HN 0.276 nan 8.310 nan 0.000 0.482 133 W N 0.375 121.732 121.300 0.095 0.000 2.639 133 W HA 0.642 5.302 4.660 -0.001 0.000 0.347 133 W C -0.406 176.150 176.519 0.061 0.000 1.067 133 W CA -0.545 56.865 57.345 0.108 0.000 1.218 133 W CB 2.089 31.642 29.460 0.156 0.000 1.393 133 W HN 0.602 nan 8.180 nan 0.000 0.557 134 T N 2.153 116.901 114.554 0.324 0.000 2.847 134 T HA 0.653 5.002 4.350 -0.001 0.000 0.291 134 T C -0.552 174.226 174.700 0.130 0.000 0.998 134 T CA -0.502 61.702 62.100 0.172 0.000 0.967 134 T CB 0.868 69.813 68.868 0.129 0.000 0.954 134 T HN 0.494 nan 8.240 nan 0.000 0.441 135 A N 2.182 125.024 122.820 0.036 0.000 2.324 135 A HA 0.902 5.221 4.320 -0.001 0.000 0.330 135 A C 0.991 178.537 177.584 -0.063 0.000 1.165 135 A CA -0.467 51.521 52.037 -0.082 0.000 0.813 135 A CB 0.830 19.719 19.000 -0.186 0.000 1.197 135 A HN 0.925 nan 8.150 nan 0.000 0.484 136 A N 1.868 124.643 122.820 -0.075 0.000 1.935 136 A HA 0.256 4.575 4.320 -0.001 0.000 0.211 136 A C 0.927 178.498 177.584 -0.023 0.000 1.388 136 A CA 1.352 53.383 52.037 -0.010 0.000 0.600 136 A CB -0.797 18.232 19.000 0.049 0.000 1.011 136 A HN 0.927 nan 8.150 nan 0.000 0.481 137 D N -1.057 119.339 120.400 -0.006 0.000 2.411 137 D HA 0.235 4.874 4.640 -0.001 0.000 0.251 137 D C 1.116 177.364 176.300 -0.087 0.000 1.201 137 D CA -0.278 53.719 54.000 -0.005 0.000 0.996 137 D CB 0.118 40.970 40.800 0.086 0.000 1.101 137 D HN 0.355 nan 8.370 nan 0.000 0.504 138 M N 0.067 119.612 119.600 -0.093 0.000 2.195 138 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 138 M C 2.111 178.282 176.300 -0.215 0.000 1.066 138 M CA 2.133 57.349 55.300 -0.140 0.000 1.089 138 M CB -0.483 32.041 32.600 -0.127 0.000 1.377 138 M HN 0.604 nan 8.290 nan 0.000 0.411 139 A N 0.652 123.322 122.820 -0.250 0.000 1.883 139 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 139 A C 2.411 179.855 177.584 -0.234 0.000 1.186 139 A CA 2.018 53.874 52.037 -0.301 0.000 0.624 139 A CB -1.036 17.675 19.000 -0.481 0.000 0.822 139 A HN 0.509 nan 8.150 nan 0.000 0.444 140 A N -1.538 121.058 122.820 -0.374 0.000 2.076 140 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 140 A C 1.997 179.310 177.584 -0.451 0.000 1.160 140 A CA 1.913 53.485 52.037 -0.775 0.000 0.653 140 A CB -0.458 17.970 19.000 -0.954 0.000 0.801 140 A HN 0.463 nan 8.150 nan 0.000 0.455 141 Q N -0.047 119.569 119.800 -0.308 0.000 2.181 141 Q HA -0.109 4.230 4.340 -0.001 0.000 0.205 141 Q C 1.817 177.672 176.000 -0.242 0.000 0.980 141 Q CA 1.428 57.092 55.803 -0.232 0.000 0.862 141 Q CB -0.529 28.101 28.738 -0.181 0.000 0.905 141 Q HN 0.804 nan 8.270 nan 0.000 0.429 142 I N -0.728 119.666 120.570 -0.293 0.000 2.252 142 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 142 I C 1.848 177.833 176.117 -0.219 0.000 1.102 142 I CA 1.319 62.445 61.300 -0.291 0.000 1.385 142 I CB -0.383 37.295 38.000 -0.537 0.000 1.064 142 I HN 0.134 nan 8.210 nan 0.000 0.414 143 T N 0.660 115.069 114.554 -0.242 0.000 2.737 143 T HA -0.206 4.144 4.350 -0.001 0.000 0.265 143 T C 1.907 176.223 174.700 -0.640 0.000 1.038 143 T CA 1.442 63.262 62.100 -0.466 0.000 1.144 143 T CB -0.173 68.365 68.868 -0.551 0.000 0.866 143 T HN 0.297 nan 8.240 nan 0.000 0.434 144 K N 1.168 121.276 120.400 -0.488 0.000 2.009 144 K HA -0.147 4.172 4.320 -0.001 0.000 0.210 144 K C 2.499 179.018 176.600 -0.135 0.000 1.049 144 K CA 1.442 57.538 56.287 -0.318 0.000 0.929 144 K CB -0.151 32.247 32.500 -0.170 0.000 0.714 144 K HN 0.106 nan 8.250 nan 0.000 0.440 145 R N 0.873 121.305 120.500 -0.114 0.000 2.103 145 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 145 R C 2.400 178.688 176.300 -0.021 0.000 1.142 145 R CA 2.043 58.112 56.100 -0.051 0.000 0.960 145 R CB -0.126 30.131 30.300 -0.072 0.000 0.858 145 R HN 0.211 nan 8.270 nan 0.000 0.439 146 K N -0.569 119.811 120.400 -0.035 0.000 2.001 146 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 146 K C 1.747 178.443 176.600 0.161 0.000 1.048 146 K CA 1.480 57.794 56.287 0.046 0.000 0.932 146 K CB -0.201 32.334 32.500 0.058 0.000 0.715 146 K HN 0.180 nan 8.250 nan 0.000 0.437 147 W N 2.200 123.393 121.300 -0.177 0.000 2.374 147 W HA -0.098 4.561 4.660 -0.002 0.000 0.288 147 W C 1.904 178.380 176.519 -0.071 0.000 1.218 147 W CA 0.906 58.114 57.345 -0.227 0.000 1.245 147 W CB -0.542 28.544 29.460 -0.624 0.000 1.126 147 W HN 0.309 nan 8.180 nan 0.000 0.545 148 E N -0.365 119.950 120.200 0.192 0.000 2.047 148 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 148 E C 2.344 178.950 176.600 0.011 0.000 0.987 148 E CA 1.349 57.870 56.400 0.201 0.000 0.799 148 E CB -0.594 29.219 29.700 0.188 0.000 0.752 148 E HN 0.129 nan 8.360 nan 0.000 0.449 149 A N 1.515 124.306 122.820 -0.048 0.000 1.933 149 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 149 A C 2.265 179.615 177.584 -0.390 0.000 1.175 149 A CA 1.628 53.560 52.037 -0.174 0.000 0.628 149 A CB -0.403 18.550 19.000 -0.077 0.000 0.814 149 A HN 0.261 nan 8.150 nan 0.000 0.444 150 A N -1.793 120.895 122.820 -0.220 0.000 2.278 150 A HA 0.254 4.573 4.320 -0.001 0.000 0.212 150 A C 0.491 177.987 177.584 -0.147 0.000 1.213 150 A CA 0.326 52.250 52.037 -0.188 0.000 0.840 150 A CB -0.551 18.419 19.000 -0.051 0.000 0.866 150 A HN 0.608 nan 8.150 nan 0.000 0.489 151 H N -2.138 116.988 119.070 0.095 0.000 2.677 151 H HA -0.222 4.333 4.556 -0.001 0.000 0.321 151 H C 1.383 176.764 175.328 0.087 0.000 1.171 151 H CA 0.687 56.794 56.048 0.099 0.000 1.139 151 H CB -1.882 27.913 29.762 0.054 0.000 1.515 151 H HN 0.615 nan 8.280 nan 0.000 0.423 152 A N 0.453 123.386 122.820 0.189 0.000 1.968 152 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 152 A C 2.486 180.221 177.584 0.252 0.000 1.169 152 A CA 1.540 53.627 52.037 0.084 0.000 0.638 152 A CB -0.340 18.520 19.000 -0.232 0.000 0.812 152 A HN 0.642 nan 8.150 nan 0.000 0.446 153 A N 0.328 123.387 122.820 0.398 0.000 1.940 153 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 153 A C 1.871 179.468 177.584 0.023 0.000 1.176 153 A CA 1.634 53.725 52.037 0.090 0.000 0.631 153 A CB -0.535 18.413 19.000 -0.086 0.000 0.814 153 A HN 0.660 nan 8.150 nan 0.000 0.446 154 E N -0.193 120.049 120.200 0.071 0.000 2.110 154 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 154 E C 2.190 178.797 176.600 0.012 0.000 0.988 154 E CA 1.346 57.760 56.400 0.024 0.000 0.804 154 E CB -0.257 29.462 29.700 0.031 0.000 0.745 154 E HN 0.747 nan 8.360 nan 0.000 0.458 155 Q N 0.330 120.145 119.800 0.025 0.000 2.123 155 Q HA -0.109 4.230 4.340 -0.001 0.000 0.199 155 Q C 2.250 178.262 176.000 0.019 0.000 0.966 155 Q CA 0.699 56.507 55.803 0.009 0.000 0.845 155 Q CB -0.011 28.713 28.738 -0.022 0.000 0.907 155 Q HN 0.297 nan 8.270 nan 0.000 0.439 156 Q N 0.832 120.641 119.800 0.014 0.000 2.016 156 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 156 Q C 2.133 178.161 176.000 0.047 0.000 0.978 156 Q CA 1.058 56.876 55.803 0.026 0.000 0.833 156 Q CB -0.334 28.409 28.738 0.009 0.000 0.895 156 Q HN 0.301 nan 8.270 nan 0.000 0.427 157 R N 0.432 120.919 120.500 -0.021 0.000 2.097 157 R HA -0.192 4.147 4.340 -0.001 0.000 0.236 157 R C 2.197 178.457 176.300 -0.067 0.000 1.135 157 R CA 1.560 57.622 56.100 -0.063 0.000 0.934 157 R CB -0.379 29.867 30.300 -0.090 0.000 0.846 157 R HN 0.231 nan 8.270 nan 0.000 0.431 158 A N 0.388 123.188 122.820 -0.034 0.000 1.896 158 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 158 A C 2.108 179.692 177.584 0.001 0.000 1.206 158 A CA 1.997 54.019 52.037 -0.025 0.000 0.647 158 A CB -1.217 17.788 19.000 0.009 0.000 0.828 158 A HN 0.712 nan 8.150 nan 0.000 0.455 159 Y N 0.181 120.455 120.300 -0.044 0.000 2.200 159 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 159 Y C 1.988 177.907 175.900 0.033 0.000 1.137 159 Y CA 1.773 59.871 58.100 -0.003 0.000 1.163 159 Y CB -0.289 38.154 38.460 -0.027 0.000 0.988 159 Y HN 0.208 nan 8.280 nan 0.000 0.518 160 L N 0.143 121.364 121.223 -0.004 0.000 2.083 160 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 160 L C 2.061 178.830 176.870 -0.169 0.000 1.083 160 L CA 1.769 56.608 54.840 -0.001 0.000 0.752 160 L CB -0.430 41.729 42.059 0.167 0.000 0.899 160 L HN 0.317 nan 8.230 nan 0.000 0.433 161 E N -0.770 119.199 120.200 -0.385 0.000 2.400 161 E HA 0.025 4.375 4.350 -0.001 0.000 0.195 161 E C 1.568 177.969 176.600 -0.332 0.000 1.012 161 E CA 0.482 56.485 56.400 -0.663 0.000 0.875 161 E CB 0.310 29.609 29.700 -0.669 0.000 0.859 161 E HN 0.523 nan 8.360 nan 0.000 0.498 162 G N 0.882 109.549 108.800 -0.221 0.000 2.727 162 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.212 162 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.212 162 G C 1.090 175.929 174.900 -0.101 0.000 2.076 162 G CA -0.248 44.772 45.100 -0.133 0.000 0.744 162 G HN -0.087 nan 8.290 nan 0.000 0.775 163 R N -0.608 119.858 120.500 -0.056 0.000 2.159 163 R HA -0.223 4.116 4.340 -0.001 0.000 0.249 163 R C 2.584 178.944 176.300 0.100 0.000 1.136 163 R CA 1.790 57.953 56.100 0.106 0.000 0.951 163 R CB -1.256 29.191 30.300 0.246 0.000 0.876 163 R HN 0.412 nan 8.270 nan 0.000 0.440 164 c N 0.644 119.029 118.600 -0.359 0.000 2.367 164 c HA -0.171 4.399 4.570 -0.001 0.000 0.276 164 c C 2.928 177.078 174.090 0.100 0.000 1.195 164 c CA 1.518 57.741 56.329 -0.177 0.000 1.756 164 c CB -1.032 41.268 42.510 -0.349 0.000 2.046 164 c HN 0.555 nan 8.230 nan 0.000 0.453 165 V N -0.092 119.859 119.914 0.063 0.000 2.407 165 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 165 V C 2.195 178.304 176.094 0.025 0.000 1.055 165 V CA 2.551 64.913 62.300 0.103 0.000 1.049 165 V CB -1.108 30.802 31.823 0.144 0.000 0.662 165 V HN 0.690 nan 8.190 nan 0.000 0.455 166 E N -0.336 119.847 120.200 -0.029 0.000 2.051 166 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 166 E C 1.855 178.296 176.600 -0.266 0.000 0.991 166 E CA 2.034 58.341 56.400 -0.156 0.000 0.799 166 E CB -0.318 29.254 29.700 -0.213 0.000 0.748 166 E HN 0.806 nan 8.360 nan 0.000 0.449 167 W N 1.223 122.403 121.300 -0.199 0.000 2.388 167 W HA -0.089 4.571 4.660 -0.001 0.000 0.294 167 W C 2.168 178.300 176.519 -0.645 0.000 1.212 167 W CA 0.446 57.513 57.345 -0.463 0.000 1.271 167 W CB -0.385 28.891 29.460 -0.308 0.000 1.126 167 W HN 0.091 nan 8.180 nan 0.000 0.535 168 L N 0.541 121.748 121.223 -0.027 0.000 1.970 168 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 168 L C 2.570 179.394 176.870 -0.077 0.000 1.071 168 L CA 1.831 56.699 54.840 0.046 0.000 0.751 168 L CB -0.544 41.591 42.059 0.125 0.000 0.889 168 L HN -0.021 nan 8.230 nan 0.000 0.432 169 R N -0.694 119.749 120.500 -0.096 0.000 2.119 169 R HA -0.273 4.066 4.340 -0.001 0.000 0.246 169 R C 2.369 178.568 176.300 -0.168 0.000 1.146 169 R CA 2.092 58.119 56.100 -0.121 0.000 0.962 169 R CB -0.473 29.762 30.300 -0.109 0.000 0.863 169 R HN 0.375 nan 8.270 nan 0.000 0.442 170 R N -0.194 120.157 120.500 -0.247 0.000 2.092 170 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 170 R C 1.623 177.854 176.300 -0.116 0.000 1.119 170 R CA 1.343 57.292 56.100 -0.251 0.000 0.970 170 R CB -0.077 29.966 30.300 -0.428 0.000 0.864 170 R HN 0.207 nan 8.270 nan 0.000 0.440 171 Y N 0.695 120.954 120.300 -0.069 0.000 2.220 171 Y HA -0.062 4.487 4.550 -0.002 0.000 0.291 171 Y C 2.055 177.682 175.900 -0.455 0.000 1.129 171 Y CA 0.606 58.602 58.100 -0.174 0.000 1.161 171 Y CB -0.571 37.800 38.460 -0.147 0.000 0.997 171 Y HN 0.003 nan 8.280 nan 0.000 0.522 172 L N -0.183 120.911 121.223 -0.216 0.000 2.079 172 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 172 L C 2.103 178.800 176.870 -0.288 0.000 1.081 172 L CA 1.758 56.394 54.840 -0.339 0.000 0.752 172 L CB -0.522 41.337 42.059 -0.334 0.000 0.896 172 L HN 0.279 nan 8.230 nan 0.000 0.433 173 E N -0.254 119.829 120.200 -0.195 0.000 2.086 173 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 173 E C 1.851 178.376 176.600 -0.125 0.000 0.975 173 E CA 0.688 57.003 56.400 -0.142 0.000 0.813 173 E CB -0.045 29.592 29.700 -0.105 0.000 0.768 173 E HN 0.464 nan 8.360 nan 0.000 0.457 174 N N 0.404 119.046 118.700 -0.096 0.000 2.381 174 N HA -0.065 4.674 4.740 -0.001 0.000 0.182 174 N C 1.302 176.760 175.510 -0.086 0.000 1.025 174 N CA 1.115 54.155 53.050 -0.016 0.000 0.888 174 N CB 0.045 38.609 38.487 0.128 0.000 0.965 174 N HN 0.149 nan 8.380 nan 0.000 0.438 175 G N -0.114 108.458 108.800 -0.380 0.000 3.899 175 G HA2 0.062 4.021 3.960 -0.001 0.000 0.293 175 G HA3 0.062 4.021 3.960 -0.001 0.000 0.293 175 G C 1.138 175.745 174.900 -0.489 0.000 1.054 175 G CA -0.378 44.308 45.100 -0.689 0.000 0.846 175 G HN 0.101 nan 8.290 nan 0.000 0.525 176 K N 0.739 120.969 120.400 -0.283 0.000 2.044 176 K HA -0.152 4.167 4.320 -0.001 0.000 0.210 176 K C 1.972 178.486 176.600 -0.144 0.000 1.049 176 K CA 1.480 57.652 56.287 -0.192 0.000 0.927 176 K CB -0.023 32.405 32.500 -0.120 0.000 0.713 176 K HN 0.347 nan 8.250 nan 0.000 0.443 177 E N -0.936 119.197 120.200 -0.111 0.000 2.331 177 E HA -0.152 4.197 4.350 -0.001 0.000 0.199 177 E C 1.159 177.708 176.600 -0.084 0.000 1.008 177 E CA 1.216 57.575 56.400 -0.069 0.000 0.843 177 E CB 0.178 29.859 29.700 -0.032 0.000 0.761 177 E HN 0.368 nan 8.360 nan 0.000 0.507 178 T N -0.507 113.960 114.554 -0.145 0.000 3.075 178 T HA 0.157 4.507 4.350 -0.001 0.000 0.251 178 T C 1.635 176.192 174.700 -0.238 0.000 0.979 178 T CA -0.281 61.719 62.100 -0.167 0.000 1.033 178 T CB 0.306 69.120 68.868 -0.090 0.000 1.104 178 T HN 0.005 nan 8.240 nan 0.000 0.473 179 L N 1.036 122.098 121.223 -0.268 0.000 2.395 179 L HA 0.172 4.512 4.340 -0.001 0.000 0.218 179 L C 1.978 178.831 176.870 -0.028 0.000 1.130 179 L CA 1.118 55.842 54.840 -0.194 0.000 0.826 179 L CB -0.165 41.654 42.059 -0.401 0.000 0.941 179 L HN 0.255 nan 8.230 nan 0.000 0.451 180 Q N -0.433 119.341 119.800 -0.043 0.000 2.189 180 Q HA 0.079 4.419 4.340 -0.001 0.000 0.223 180 Q C 0.214 176.264 176.000 0.083 0.000 0.828 180 Q CA -0.395 55.448 55.803 0.067 0.000 0.967 180 Q CB 0.829 29.571 28.738 0.006 0.000 1.139 180 Q HN 0.376 nan 8.270 nan 0.000 0.497 181 R N 0.967 121.492 120.500 0.041 0.000 2.783 181 R HA 0.373 4.712 4.340 -0.001 0.000 0.276 181 R C -0.076 176.321 176.300 0.161 0.000 1.223 181 R CA 0.061 56.197 56.100 0.061 0.000 1.173 181 R CB -0.351 29.952 30.300 0.005 0.000 1.157 181 R HN -0.121 nan 8.270 nan 0.000 0.600 182 T N -2.674 111.980 114.554 0.167 0.000 3.170 182 T HA 0.338 4.687 4.350 -0.001 0.000 0.315 182 T C -1.434 173.416 174.700 0.251 0.000 0.967 182 T CA -0.980 61.265 62.100 0.242 0.000 1.024 182 T CB 0.994 69.952 68.868 0.150 0.000 1.018 182 T HN 0.493 nan 8.240 nan 0.000 0.449 183 D N 5.859 126.472 120.400 0.355 0.000 2.454 183 D HA 0.302 4.942 4.640 -0.001 0.000 0.225 183 D C -2.236 174.282 176.300 0.365 0.000 1.081 183 D CA -1.298 52.879 54.000 0.295 0.000 0.864 183 D CB 2.029 42.992 40.800 0.272 0.000 1.040 183 D HN 0.390 nan 8.370 nan 0.000 0.517 184 P HA 0.115 nan 4.420 nan 0.000 0.271 184 P C -2.509 174.903 177.300 0.187 0.000 1.218 184 P CA -1.164 62.111 63.100 0.292 0.000 0.780 184 P CB 0.219 32.040 31.700 0.201 0.000 0.901 185 P HA 0.075 nan 4.420 nan 0.000 0.268 185 P C -0.401 176.975 177.300 0.126 0.000 1.205 185 P CA 0.248 63.407 63.100 0.098 0.000 0.771 185 P CB 0.559 32.176 31.700 -0.139 0.000 0.858 186 K N 2.165 122.666 120.400 0.168 0.000 2.291 186 K HA 0.185 4.505 4.320 -0.001 0.000 0.242 186 K C 1.092 177.788 176.600 0.160 0.000 1.098 186 K CA -0.310 56.065 56.287 0.146 0.000 1.036 186 K CB 0.160 32.744 32.500 0.140 0.000 1.655 186 K HN 0.536 nan 8.250 nan 0.000 0.432 187 T N -0.498 114.138 114.554 0.137 0.000 2.718 187 T HA -0.039 4.311 4.350 -0.001 0.000 0.377 187 T C 0.202 175.044 174.700 0.237 0.000 1.072 187 T CA 0.064 62.251 62.100 0.145 0.000 1.065 187 T CB 0.239 69.171 68.868 0.106 0.000 1.194 187 T HN 0.835 nan 8.240 nan 0.000 0.517 188 H N -2.057 117.122 119.070 0.182 0.000 2.830 188 H HA 0.234 4.790 4.556 -0.001 0.000 0.240 188 H C -2.015 173.472 175.328 0.264 0.000 1.277 188 H CA -1.084 55.069 56.048 0.176 0.000 1.623 188 H CB 0.057 29.892 29.762 0.122 0.000 1.776 188 H HN 0.788 nan 8.280 nan 0.000 0.460 189 M N 1.931 121.945 119.600 0.690 0.000 2.761 189 M HA 0.491 4.970 4.480 -0.001 0.000 0.305 189 M C -0.952 175.736 176.300 0.647 0.000 1.235 189 M CA -0.674 55.029 55.300 0.672 0.000 0.850 189 M CB 2.696 35.629 32.600 0.554 0.000 1.744 189 M HN 0.743 nan 8.290 nan 0.000 0.480 190 T N 0.473 115.332 114.554 0.509 0.000 2.900 190 T HA 0.449 4.798 4.350 -0.001 0.000 0.303 190 T C -2.021 172.660 174.700 -0.031 0.000 1.142 190 T CA -0.459 61.817 62.100 0.292 0.000 1.007 190 T CB 1.239 70.327 68.868 0.367 0.000 1.156 190 T HN 0.756 nan 8.240 nan 0.000 0.490 191 H N 2.560 121.384 119.070 -0.410 0.000 2.877 191 H HA 0.445 5.000 4.556 -0.001 0.000 0.347 191 H C -1.746 173.196 175.328 -0.643 0.000 1.042 191 H CA -0.317 55.310 56.048 -0.702 0.000 1.276 191 H CB 1.074 29.897 29.762 -1.566 0.000 1.681 191 H HN 0.809 nan 8.280 nan 0.000 0.521 192 H N 4.538 123.224 119.070 -0.640 0.000 2.679 192 H HA 0.341 4.896 4.556 -0.001 0.000 0.360 192 H C -2.507 172.496 175.328 -0.542 0.000 1.105 192 H CA -1.752 54.050 56.048 -0.410 0.000 1.196 192 H CB 2.314 31.945 29.762 -0.219 0.000 1.636 192 H HN 0.446 nan 8.280 nan 0.000 0.531 193 P HA 0.138 nan 4.420 nan 0.000 0.287 193 P C 0.340 177.587 177.300 -0.089 0.000 1.307 193 P CA -0.010 63.006 63.100 -0.140 0.000 0.777 193 P CB 0.671 32.369 31.700 -0.003 0.000 0.883 194 I N 0.856 121.358 120.570 -0.113 0.000 2.252 194 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 194 I C 1.140 177.228 176.117 -0.049 0.000 1.102 194 I CA 1.489 62.738 61.300 -0.084 0.000 1.385 194 I CB -0.081 37.863 38.000 -0.094 0.000 1.064 194 I HN 0.417 nan 8.210 nan 0.000 0.414 195 S N -1.332 114.352 115.700 -0.026 0.000 2.727 195 S HA 0.227 4.696 4.470 -0.001 0.000 0.278 195 S C -0.850 173.788 174.600 0.063 0.000 1.186 195 S CA -0.894 57.317 58.200 0.019 0.000 0.836 195 S CB 1.705 64.918 63.200 0.021 0.000 1.186 195 S HN 0.129 nan 8.310 nan 0.000 0.499 196 D N -0.685 119.783 120.400 0.113 0.000 2.973 196 D HA 0.427 5.066 4.640 -0.001 0.000 0.263 196 D C 0.427 176.815 176.300 0.145 0.000 1.266 196 D CA -0.159 53.904 54.000 0.104 0.000 0.975 196 D CB -0.243 40.607 40.800 0.082 0.000 1.032 196 D HN 0.611 nan 8.370 nan 0.000 0.510 197 H N 0.169 119.235 119.070 -0.007 0.000 1.801 197 H HA 0.179 4.734 4.556 -0.001 0.000 0.144 197 H C -0.249 175.063 175.328 -0.026 0.000 1.031 197 H CA -0.108 55.934 56.048 -0.011 0.000 0.932 197 H CB 0.993 30.745 29.762 -0.017 0.000 0.732 197 H HN 0.228 nan 8.280 nan 0.000 0.326 198 E N 0.454 120.712 120.200 0.096 0.000 2.317 198 E HA 0.703 5.052 4.350 -0.001 0.000 0.270 198 E C -1.342 175.207 176.600 -0.085 0.000 0.885 198 E CA -0.683 55.711 56.400 -0.011 0.000 0.760 198 E CB 3.323 33.005 29.700 -0.029 0.000 1.227 198 E HN 0.308 nan 8.360 nan 0.000 0.434 199 A N 1.211 123.932 122.820 -0.164 0.000 2.498 199 A HA 0.685 5.004 4.320 -0.001 0.000 0.298 199 A C -0.906 176.448 177.584 -0.383 0.000 1.075 199 A CA -0.630 51.221 52.037 -0.309 0.000 0.714 199 A CB 1.999 20.805 19.000 -0.324 0.000 1.299 199 A HN 0.428 nan 8.150 nan 0.000 0.407 200 T N 1.967 116.246 114.554 -0.458 0.000 2.772 200 T HA 0.495 4.844 4.350 -0.001 0.000 0.288 200 T C -0.876 173.572 174.700 -0.420 0.000 0.994 200 T CA -0.066 61.799 62.100 -0.392 0.000 0.951 200 T CB 0.215 68.920 68.868 -0.272 0.000 0.933 200 T HN 0.334 nan 8.240 nan 0.000 0.447 201 L N 4.015 124.977 121.223 -0.436 0.000 2.257 201 L HA 0.526 4.865 4.340 -0.001 0.000 0.290 201 L C 0.374 177.199 176.870 -0.075 0.000 1.044 201 L CA -0.141 54.516 54.840 -0.306 0.000 0.810 201 L CB 0.889 42.698 42.059 -0.417 0.000 1.193 201 L HN 0.457 nan 8.230 nan 0.000 0.425 202 R N 2.819 123.381 120.500 0.104 0.000 2.494 202 R HA 0.520 4.859 4.340 -0.001 0.000 0.305 202 R C -1.317 175.174 176.300 0.318 0.000 0.959 202 R CA -0.459 55.724 56.100 0.139 0.000 0.864 202 R CB 1.370 31.554 30.300 -0.193 0.000 1.159 202 R HN 0.670 nan 8.270 nan 0.000 0.446 203 c N 6.881 125.651 118.600 0.284 0.000 2.239 203 c HA 0.500 5.069 4.570 -0.001 0.000 0.323 203 c C -0.870 173.241 174.090 0.034 0.000 1.205 203 c CA -0.737 55.683 56.329 0.152 0.000 1.584 203 c CB -0.889 41.558 42.510 -0.105 0.000 2.201 203 c HN 0.848 nan 8.230 nan 0.000 0.475 204 W N 4.022 125.287 121.300 -0.058 0.000 2.313 204 W HA 0.555 5.215 4.660 -0.001 0.000 0.328 204 W C 0.203 176.689 176.519 -0.056 0.000 1.197 204 W CA -0.357 56.919 57.345 -0.114 0.000 1.235 204 W CB 0.934 30.068 29.460 -0.544 0.000 1.158 204 W HN 0.812 nan 8.180 nan 0.000 0.578 205 A N 4.454 127.457 122.820 0.304 0.000 2.410 205 A HA 0.756 5.075 4.320 -0.001 0.000 0.289 205 A C -1.237 176.631 177.584 0.475 0.000 1.200 205 A CA -0.567 51.638 52.037 0.280 0.000 0.751 205 A CB 0.205 19.282 19.000 0.129 0.000 1.161 205 A HN 0.653 nan 8.150 nan 0.000 0.459 206 L N 1.038 122.490 121.223 0.381 0.000 2.286 206 L HA 0.770 5.109 4.340 -0.001 0.000 0.265 206 L C 1.300 178.318 176.870 0.247 0.000 1.012 206 L CA -0.663 54.354 54.840 0.295 0.000 0.818 206 L CB 1.443 43.629 42.059 0.212 0.000 1.337 206 L HN 1.053 nan 8.230 nan 0.000 0.438 207 G N 1.585 110.435 108.800 0.082 0.000 2.424 207 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.294 207 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.294 207 G C -0.515 174.468 174.900 0.140 0.000 0.939 207 G CA 0.686 45.818 45.100 0.053 0.000 1.143 207 G HN 0.505 nan 8.290 nan 0.000 0.507 208 F N -1.303 118.705 119.950 0.097 0.000 2.561 208 F HA 0.870 5.397 4.527 -0.001 0.000 0.321 208 F C -0.620 175.336 175.800 0.260 0.000 1.065 208 F CA -3.160 54.871 58.000 0.051 0.000 0.934 208 F CB 1.534 40.361 39.000 -0.290 0.000 1.215 208 F HN 0.157 nan 8.300 nan 0.000 0.471 209 Y N 2.683 123.260 120.300 0.461 0.000 2.482 209 Y HA 0.572 5.122 4.550 -0.001 0.000 0.334 209 Y C -2.939 173.266 175.900 0.508 0.000 1.091 209 Y CA -2.575 55.808 58.100 0.472 0.000 1.027 209 Y CB 2.363 41.014 38.460 0.318 0.000 1.306 209 Y HN 0.458 nan 8.280 nan 0.000 0.446 210 P HA 0.124 nan 4.420 nan 0.000 0.281 210 P C -0.199 177.018 177.300 -0.139 0.000 1.274 210 P CA 1.135 63.872 63.100 -0.605 0.000 0.794 210 P CB 0.632 32.139 31.700 -0.322 0.000 1.201 211 A N -1.478 121.070 122.820 -0.455 0.000 2.072 211 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 211 A C 0.853 178.416 177.584 -0.035 0.000 1.156 211 A CA 0.773 52.507 52.037 -0.505 0.000 0.701 211 A CB -0.754 17.517 19.000 -1.215 0.000 0.816 211 A HN 0.385 nan 8.150 nan 0.000 0.458 212 E N -0.065 120.103 120.200 -0.053 0.000 2.465 212 E HA 0.325 4.674 4.350 -0.001 0.000 0.260 212 E C -0.821 175.800 176.600 0.036 0.000 0.980 212 E CA 0.614 57.001 56.400 -0.023 0.000 0.927 212 E CB 0.579 30.246 29.700 -0.055 0.000 0.934 212 E HN 0.499 nan 8.360 nan 0.000 0.459 213 I N 1.556 122.087 120.570 -0.065 0.000 2.800 213 I HA 0.090 4.259 4.170 -0.001 0.000 0.294 213 I C -1.348 174.691 176.117 -0.131 0.000 1.538 213 I CA -0.188 61.011 61.300 -0.168 0.000 1.010 213 I CB 2.113 39.791 38.000 -0.537 0.000 1.381 213 I HN 0.237 nan 8.210 nan 0.000 0.462 214 T N 7.206 121.688 114.554 -0.120 0.000 2.833 214 T HA 0.517 4.866 4.350 -0.001 0.000 0.297 214 T C -0.681 173.962 174.700 -0.095 0.000 1.015 214 T CA -0.355 61.694 62.100 -0.085 0.000 0.963 214 T CB 0.861 69.698 68.868 -0.051 0.000 0.955 214 T HN 0.260 nan 8.240 nan 0.000 0.449 215 L N 4.635 125.801 121.223 -0.095 0.000 2.298 215 L HA 0.631 4.970 4.340 -0.001 0.000 0.284 215 L C 0.183 177.001 176.870 -0.085 0.000 1.013 215 L CA -0.583 54.189 54.840 -0.114 0.000 0.824 215 L CB 1.307 43.303 42.059 -0.105 0.000 1.221 215 L HN 0.758 nan 8.230 nan 0.000 0.418 216 T N -1.687 112.791 114.554 -0.125 0.000 2.933 216 T HA 0.496 4.845 4.350 -0.001 0.000 0.305 216 T C -1.151 173.449 174.700 -0.168 0.000 1.092 216 T CA -0.750 61.313 62.100 -0.061 0.000 1.008 216 T CB 1.276 70.146 68.868 0.003 0.000 1.102 216 T HN 0.313 nan 8.240 nan 0.000 0.469 217 W N 1.085 122.357 121.300 -0.048 0.000 2.512 217 W HA 0.632 5.291 4.660 -0.001 0.000 0.335 217 W C 0.175 176.655 176.519 -0.065 0.000 1.088 217 W CA -0.543 56.765 57.345 -0.061 0.000 1.236 217 W CB 1.656 31.135 29.460 0.032 0.000 1.307 217 W HN 0.635 nan 8.180 nan 0.000 0.567 218 Q N 1.874 121.779 119.800 0.175 0.000 2.304 218 Q HA 0.261 4.600 4.340 -0.001 0.000 0.270 218 Q C -0.423 175.634 176.000 0.097 0.000 1.035 218 Q CA -1.374 54.484 55.803 0.091 0.000 0.781 218 Q CB 2.120 30.864 28.738 0.009 0.000 1.261 218 Q HN 0.101 nan 8.270 nan 0.000 0.444 219 R N 3.281 123.792 120.500 0.018 0.000 2.609 219 R HA -0.005 4.334 4.340 -0.001 0.000 0.271 219 R C -0.863 175.322 176.300 -0.192 0.000 1.403 219 R CA 0.263 56.227 56.100 -0.227 0.000 1.138 219 R CB -0.847 29.341 30.300 -0.186 0.000 1.142 219 R HN 0.623 nan 8.270 nan 0.000 0.559 220 D N 3.417 123.712 120.400 -0.174 0.000 3.508 220 D HA -0.186 4.454 4.640 -0.001 0.000 0.232 220 D C 0.836 177.126 176.300 -0.016 0.000 1.131 220 D CA 1.838 55.790 54.000 -0.080 0.000 1.040 220 D CB -0.859 39.870 40.800 -0.118 0.000 0.879 220 D HN 0.876 nan 8.370 nan 0.000 0.407 221 G N 2.844 111.669 108.800 0.042 0.000 2.494 221 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.252 221 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.252 221 G C 0.379 175.314 174.900 0.058 0.000 1.025 221 G CA 1.277 46.417 45.100 0.068 0.000 0.638 221 G HN 0.638 nan 8.290 nan 0.000 0.544 222 E N 0.974 121.191 120.200 0.027 0.000 2.318 222 E HA 0.440 4.790 4.350 -0.001 0.000 0.265 222 E C -0.079 176.547 176.600 0.043 0.000 1.069 222 E CA -0.877 55.539 56.400 0.028 0.000 0.893 222 E CB 0.708 30.412 29.700 0.007 0.000 1.076 222 E HN 0.209 nan 8.360 nan 0.000 0.414 223 D N 0.653 121.081 120.400 0.047 0.000 2.335 223 D HA -0.022 4.617 4.640 -0.001 0.000 0.236 223 D C -0.393 175.946 176.300 0.065 0.000 1.297 223 D CA 0.702 54.737 54.000 0.059 0.000 0.906 223 D CB 0.582 41.410 40.800 0.048 0.000 1.164 223 D HN 0.280 nan 8.370 nan 0.000 0.469 224 Q N -0.302 119.549 119.800 0.085 0.000 3.793 224 Q HA 0.095 4.434 4.340 -0.001 0.000 0.167 224 Q C -0.876 175.187 176.000 0.104 0.000 0.828 224 Q CA -0.107 55.757 55.803 0.101 0.000 0.847 224 Q CB 0.083 28.913 28.738 0.153 0.000 1.498 224 Q HN 0.282 nan 8.270 nan 0.000 0.471 225 T N 1.938 116.534 114.554 0.070 0.000 3.244 225 T HA 0.343 4.692 4.350 -0.001 0.000 0.254 225 T C -0.488 174.236 174.700 0.041 0.000 1.024 225 T CA 0.455 62.590 62.100 0.059 0.000 0.920 225 T CB 0.083 68.976 68.868 0.042 0.000 1.042 225 T HN 0.537 nan 8.240 nan 0.000 0.572 226 Q N 0.403 120.226 119.800 0.038 0.000 2.320 226 Q HA 0.273 4.613 4.340 -0.001 0.000 0.272 226 Q C -1.051 174.947 176.000 -0.002 0.000 1.023 226 Q CA -0.687 55.126 55.803 0.016 0.000 0.855 226 Q CB 1.907 30.654 28.738 0.015 0.000 1.367 226 Q HN 0.086 nan 8.270 nan 0.000 0.406 227 D N 0.326 120.710 120.400 -0.026 0.000 3.005 227 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 227 D C -0.698 175.536 176.300 -0.110 0.000 1.003 227 D CA 1.065 55.027 54.000 -0.064 0.000 0.990 227 D CB -0.187 40.574 40.800 -0.065 0.000 1.056 227 D HN 0.528 nan 8.370 nan 0.000 0.445 228 T N 0.511 115.028 114.554 -0.061 0.000 2.907 228 T HA 0.451 4.801 4.350 -0.001 0.000 0.284 228 T C -0.529 174.183 174.700 0.020 0.000 1.004 228 T CA -0.052 62.029 62.100 -0.033 0.000 1.063 228 T CB 1.535 70.426 68.868 0.039 0.000 0.992 228 T HN 0.071 nan 8.240 nan 0.000 0.483 229 E N 3.938 124.189 120.200 0.085 0.000 2.621 229 E HA 0.269 4.618 4.350 -0.001 0.000 0.263 229 E C -1.605 175.072 176.600 0.128 0.000 1.033 229 E CA -0.488 55.994 56.400 0.136 0.000 0.778 229 E CB 0.940 30.791 29.700 0.251 0.000 1.426 229 E HN 0.390 nan 8.360 nan 0.000 0.394 230 L N 4.917 126.113 121.223 -0.045 0.000 2.264 230 L HA 0.324 4.663 4.340 -0.001 0.000 0.289 230 L C -0.460 176.163 176.870 -0.412 0.000 1.044 230 L CA -0.591 54.134 54.840 -0.190 0.000 0.807 230 L CB 1.255 43.263 42.059 -0.085 0.000 1.192 230 L HN 0.233 nan 8.230 nan 0.000 0.425 231 V N 2.244 121.689 119.914 -0.782 0.000 2.644 231 V HA 0.518 4.638 4.120 -0.001 0.000 0.295 231 V C 0.076 175.914 176.094 -0.427 0.000 1.053 231 V CA -0.819 61.044 62.300 -0.729 0.000 0.987 231 V CB 1.159 32.280 31.823 -1.169 0.000 1.006 231 V HN 0.894 nan 8.190 nan 0.000 0.472 232 E N 2.270 122.305 120.200 -0.274 0.000 2.415 232 E HA 0.176 4.525 4.350 -0.001 0.000 0.262 232 E C -0.110 176.410 176.600 -0.133 0.000 1.038 232 E CA -0.428 55.871 56.400 -0.168 0.000 0.921 232 E CB 0.265 29.894 29.700 -0.118 0.000 0.950 232 E HN 0.720 nan 8.360 nan 0.000 0.438 233 T N 2.971 117.486 114.554 -0.065 0.000 2.946 233 T HA 0.057 4.406 4.350 -0.001 0.000 0.311 233 T C 0.142 174.876 174.700 0.057 0.000 1.063 233 T CA 0.062 62.176 62.100 0.024 0.000 1.139 233 T CB 0.053 68.947 68.868 0.043 0.000 0.994 233 T HN 0.539 nan 8.240 nan 0.000 0.547 234 R N 2.741 123.310 120.500 0.115 0.000 2.744 234 R HA 0.543 4.882 4.340 -0.001 0.000 0.279 234 R C -3.278 173.106 176.300 0.140 0.000 0.977 234 R CA -2.471 53.697 56.100 0.113 0.000 0.906 234 R CB 1.501 31.829 30.300 0.047 0.000 1.197 234 R HN 0.289 nan 8.270 nan 0.000 0.463 235 P HA 0.072 nan 4.420 nan 0.000 0.276 235 P C 0.081 177.261 177.300 -0.199 0.000 1.235 235 P CA -0.100 62.861 63.100 -0.231 0.000 0.772 235 P CB 1.649 33.263 31.700 -0.144 0.000 0.871 236 A N 3.486 126.130 122.820 -0.293 0.000 2.119 236 A HA 0.241 4.561 4.320 -0.001 0.000 0.217 236 A C 1.668 179.176 177.584 -0.127 0.000 1.153 236 A CA 1.216 53.160 52.037 -0.155 0.000 0.692 236 A CB -1.248 17.658 19.000 -0.156 0.000 0.799 236 A HN 0.709 nan 8.150 nan 0.000 0.458 237 G N -0.271 108.425 108.800 -0.173 0.000 2.159 237 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.227 237 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.227 237 G C 0.052 174.892 174.900 -0.101 0.000 0.986 237 G CA 0.695 45.727 45.100 -0.113 0.000 0.651 237 G HN 0.928 nan 8.290 nan 0.000 0.523 238 D N -1.243 119.081 120.400 -0.128 0.000 2.620 238 D HA 0.452 5.091 4.640 -0.001 0.000 0.260 238 D C 1.489 177.733 176.300 -0.093 0.000 1.367 238 D CA 0.581 54.529 54.000 -0.087 0.000 0.805 238 D CB -0.211 40.551 40.800 -0.063 0.000 1.096 238 D HN 1.499 nan 8.370 nan 0.000 0.488 239 G N 0.604 109.321 108.800 -0.139 0.000 2.308 239 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.221 239 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.221 239 G C 0.596 175.421 174.900 -0.124 0.000 1.032 239 G CA 0.296 45.346 45.100 -0.083 0.000 0.623 239 G HN 0.822 nan 8.290 nan 0.000 0.506 240 T N -0.856 113.566 114.554 -0.219 0.000 2.862 240 T HA 0.765 5.115 4.350 -0.001 0.000 0.276 240 T C 0.112 174.361 174.700 -0.750 0.000 0.974 240 T CA -0.414 61.539 62.100 -0.244 0.000 0.966 240 T CB 1.859 70.662 68.868 -0.108 0.000 1.072 240 T HN 0.393 nan 8.240 nan 0.000 0.538 241 F N -0.400 119.257 119.950 -0.490 0.000 2.661 241 F HA 0.643 5.169 4.527 -0.001 0.000 0.347 241 F C 0.537 175.820 175.800 -0.861 0.000 1.086 241 F CA -1.002 56.587 58.000 -0.684 0.000 1.016 241 F CB 2.031 40.583 39.000 -0.746 0.000 1.368 241 F HN 0.561 nan 8.300 nan 0.000 0.505 242 Q N 0.603 120.255 119.800 -0.246 0.000 2.462 242 Q HA 0.573 4.912 4.340 -0.001 0.000 0.285 242 Q C -1.613 174.539 176.000 0.252 0.000 1.035 242 Q CA -1.304 54.541 55.803 0.071 0.000 0.799 242 Q CB 3.799 32.628 28.738 0.151 0.000 1.452 242 Q HN 0.497 nan 8.270 nan 0.000 0.404 243 K N 1.471 122.062 120.400 0.318 0.000 2.600 243 K HA 0.301 4.620 4.320 -0.001 0.000 0.262 243 K C -2.019 174.603 176.600 0.037 0.000 0.935 243 K CA -0.457 55.890 56.287 0.100 0.000 0.866 243 K CB 1.609 34.190 32.500 0.136 0.000 1.354 243 K HN 0.754 nan 8.250 nan 0.000 0.419 244 W N 1.564 122.698 121.300 -0.277 0.000 2.902 244 W HA 0.863 5.522 4.660 -0.001 0.000 0.346 244 W C -1.705 174.661 176.519 -0.255 0.000 1.139 244 W CA -1.133 55.931 57.345 -0.469 0.000 1.139 244 W CB 1.544 30.294 29.460 -1.184 0.000 1.439 244 W HN 0.655 nan 8.180 nan 0.000 0.558 245 A N 1.158 124.245 122.820 0.446 0.000 2.455 245 A HA 0.846 5.166 4.320 -0.001 0.000 0.300 245 A C -1.489 176.499 177.584 0.674 0.000 1.040 245 A CA -0.496 51.847 52.037 0.510 0.000 0.697 245 A CB 1.294 20.488 19.000 0.324 0.000 1.265 245 A HN 1.303 nan 8.150 nan 0.000 0.407 246 A N 0.782 123.917 122.820 0.526 0.000 2.469 246 A HA 0.927 5.247 4.320 -0.001 0.000 0.299 246 A C -1.139 176.355 177.584 -0.151 0.000 1.098 246 A CA -0.603 51.521 52.037 0.146 0.000 0.737 246 A CB 1.725 20.696 19.000 -0.049 0.000 1.312 246 A HN 2.177 nan 8.150 nan 0.000 0.414 247 V N 0.884 120.499 119.914 -0.498 0.000 3.087 247 V HA 0.606 4.726 4.120 -0.001 0.000 0.306 247 V C -1.297 174.473 176.094 -0.541 0.000 1.187 247 V CA -0.484 61.466 62.300 -0.583 0.000 0.999 247 V CB 2.366 33.610 31.823 -0.966 0.000 1.049 247 V HN 0.894 nan 8.190 nan 0.000 0.431 248 V N 5.675 125.344 119.914 -0.407 0.000 2.383 248 V HA 0.620 4.740 4.120 -0.001 0.000 0.275 248 V C -0.134 175.714 176.094 -0.410 0.000 1.036 248 V CA -0.106 61.986 62.300 -0.346 0.000 0.889 248 V CB 1.377 33.076 31.823 -0.207 0.000 0.985 248 V HN 0.934 nan 8.190 nan 0.000 0.459 249 V N 3.820 123.476 119.914 -0.430 0.000 2.789 249 V HA 0.726 4.845 4.120 -0.001 0.000 0.311 249 V C -2.894 173.101 176.094 -0.166 0.000 1.073 249 V CA -2.955 59.101 62.300 -0.407 0.000 0.921 249 V CB 2.109 33.477 31.823 -0.759 0.000 1.009 249 V HN 0.641 nan 8.190 nan 0.000 0.426 250 P HA 0.212 nan 4.420 nan 0.000 0.267 250 P C 0.137 177.447 177.300 0.016 0.000 1.205 250 P CA 0.489 63.591 63.100 0.002 0.000 0.765 250 P CB 0.474 32.197 31.700 0.037 0.000 0.828 251 S N 2.090 117.799 115.700 0.015 0.000 2.559 251 S HA 0.275 4.744 4.470 -0.001 0.000 0.282 251 S C 1.625 176.254 174.600 0.048 0.000 1.336 251 S CA 1.046 59.271 58.200 0.041 0.000 1.037 251 S CB -0.298 62.923 63.200 0.036 0.000 0.853 251 S HN 0.911 nan 8.310 nan 0.000 0.523 252 G N 2.116 110.959 108.800 0.071 0.000 3.757 252 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.215 252 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.215 252 G C 0.246 175.204 174.900 0.096 0.000 1.411 252 G CA 0.227 45.369 45.100 0.069 0.000 0.896 252 G HN 0.859 nan 8.290 nan 0.000 0.581 253 E N 1.692 121.956 120.200 0.107 0.000 2.351 253 E HA 0.448 4.797 4.350 -0.001 0.000 0.236 253 E C 1.143 177.893 176.600 0.249 0.000 1.341 253 E CA 0.376 56.864 56.400 0.146 0.000 1.579 253 E CB 0.084 29.862 29.700 0.129 0.000 1.393 253 E HN 0.713 nan 8.360 nan 0.000 0.438 254 E N 1.441 121.773 120.200 0.220 0.000 2.051 254 E HA -0.176 4.174 4.350 -0.001 0.000 0.189 254 E C 1.266 178.083 176.600 0.361 0.000 0.979 254 E CA 0.838 57.390 56.400 0.253 0.000 0.803 254 E CB -0.002 29.821 29.700 0.205 0.000 0.761 254 E HN 0.552 nan 8.360 nan 0.000 0.451 255 Q N 1.170 121.157 119.800 0.311 0.000 2.404 255 Q HA 0.115 4.454 4.340 -0.001 0.000 0.272 255 Q C 1.132 177.273 176.000 0.235 0.000 0.939 255 Q CA 0.085 56.070 55.803 0.303 0.000 0.945 255 Q CB 0.235 29.112 28.738 0.232 0.000 1.195 255 Q HN 0.007 nan 8.270 nan 0.000 0.415 256 R N -0.089 120.568 120.500 0.262 0.000 2.404 256 R HA 0.176 4.515 4.340 -0.001 0.000 0.237 256 R C -0.730 175.542 176.300 -0.047 0.000 0.907 256 R CA -0.084 56.056 56.100 0.067 0.000 1.063 256 R CB 0.694 30.976 30.300 -0.030 0.000 1.134 256 R HN 0.267 nan 8.270 nan 0.000 0.529 257 Y N 0.224 120.628 120.300 0.173 0.000 2.387 257 Y HA 0.327 4.877 4.550 -0.001 0.000 0.336 257 Y C 0.073 176.214 175.900 0.402 0.000 1.067 257 Y CA -0.611 57.641 58.100 0.254 0.000 1.114 257 Y CB 2.036 40.591 38.460 0.159 0.000 1.208 257 Y HN -0.137 nan 8.280 nan 0.000 0.458 258 T N -0.640 114.185 114.554 0.452 0.000 2.841 258 T HA 0.406 4.755 4.350 -0.001 0.000 0.283 258 T C -1.025 173.500 174.700 -0.291 0.000 1.000 258 T CA -0.802 61.367 62.100 0.115 0.000 0.977 258 T CB 1.185 70.031 68.868 -0.037 0.000 0.979 258 T HN 0.787 nan 8.240 nan 0.000 0.446 259 c N 4.895 123.067 118.600 -0.712 0.000 2.264 259 c HA 0.568 5.137 4.570 -0.001 0.000 0.324 259 c C -0.619 173.179 174.090 -0.486 0.000 1.267 259 c CA -0.499 55.174 56.329 -1.094 0.000 1.618 259 c CB -1.417 40.213 42.510 -1.466 0.000 2.278 259 c HN 0.932 nan 8.230 nan 0.000 0.499 260 H N 4.424 123.335 119.070 -0.265 0.000 2.504 260 H HA 0.481 5.036 4.556 -0.001 0.000 0.322 260 H C -0.348 174.891 175.328 -0.149 0.000 1.055 260 H CA -0.338 55.621 56.048 -0.149 0.000 1.231 260 H CB 1.550 31.264 29.762 -0.081 0.000 1.417 260 H HN 0.525 nan 8.280 nan 0.000 0.472 261 V N 4.678 124.594 119.914 0.004 0.000 2.370 261 V HA 0.262 4.381 4.120 -0.001 0.000 0.283 261 V C 0.056 176.129 176.094 -0.034 0.000 1.023 261 V CA -0.682 61.587 62.300 -0.052 0.000 0.857 261 V CB 1.389 33.171 31.823 -0.069 0.000 0.985 261 V HN 0.684 nan 8.190 nan 0.000 0.443 262 Q N 4.054 123.827 119.800 -0.046 0.000 2.330 262 Q HA 0.587 4.926 4.340 -0.001 0.000 0.269 262 Q C -0.968 175.034 176.000 0.004 0.000 1.022 262 Q CA -0.550 55.237 55.803 -0.027 0.000 0.796 262 Q CB 2.481 31.200 28.738 -0.032 0.000 1.271 262 Q HN 0.853 nan 8.270 nan 0.000 0.450 263 H N 1.858 120.861 119.070 -0.111 0.000 3.155 263 H HA 0.045 4.600 4.556 -0.001 0.000 0.328 263 H C -0.151 175.142 175.328 -0.058 0.000 1.059 263 H CA -0.120 55.857 56.048 -0.118 0.000 1.378 263 H CB 1.461 31.114 29.762 -0.181 0.000 1.998 263 H HN 0.816 nan 8.280 nan 0.000 0.480 264 E N 2.544 122.407 120.200 -0.561 0.000 2.301 264 E HA -0.162 4.188 4.350 -0.001 0.000 0.202 264 E C 1.602 178.025 176.600 -0.296 0.000 1.017 264 E CA 1.386 57.552 56.400 -0.390 0.000 0.831 264 E CB 0.046 29.534 29.700 -0.352 0.000 0.742 264 E HN 0.735 nan 8.360 nan 0.000 0.491 265 G N 0.731 109.306 108.800 -0.376 0.000 2.848 265 G HA2 0.080 4.039 3.960 -0.001 0.000 0.208 265 G HA3 0.080 4.039 3.960 -0.001 0.000 0.208 265 G C 0.348 175.305 174.900 0.094 0.000 1.152 265 G CA 0.098 45.224 45.100 0.043 0.000 0.789 265 G HN 0.042 nan 8.290 nan 0.000 0.531 266 L N -2.319 118.935 121.223 0.052 0.000 2.365 266 L HA 0.577 4.916 4.340 -0.001 0.000 0.273 266 L C -1.259 175.617 176.870 0.010 0.000 1.000 266 L CA -2.367 52.502 54.840 0.047 0.000 0.819 266 L CB 1.333 43.430 42.059 0.063 0.000 1.284 266 L HN -0.244 nan 8.230 nan 0.000 0.418 267 P HA -0.168 nan 4.420 nan 0.000 0.214 267 P C -0.512 176.782 177.300 -0.010 0.000 1.163 267 P CA 1.528 64.628 63.100 -0.001 0.000 0.889 267 P CB 0.045 31.747 31.700 0.005 0.000 0.790 268 K N -1.051 119.344 120.400 -0.008 0.000 2.469 268 K HA 0.593 4.912 4.320 -0.001 0.000 0.254 268 K C -3.174 173.413 176.600 -0.021 0.000 0.939 268 K CA -2.646 53.630 56.287 -0.019 0.000 0.812 268 K CB 1.274 33.761 32.500 -0.022 0.000 1.301 268 K HN -0.295 nan 8.250 nan 0.000 0.433 269 P HA -0.057 nan 4.420 nan 0.000 0.258 269 P C -0.495 176.777 177.300 -0.046 0.000 1.172 269 P CA 0.216 63.289 63.100 -0.044 0.000 0.762 269 P CB 0.312 31.969 31.700 -0.071 0.000 0.764 270 L N 2.790 124.001 121.223 -0.019 0.000 2.475 270 L HA 0.388 4.728 4.340 -0.001 0.000 0.253 270 L C 0.708 177.587 176.870 0.015 0.000 1.198 270 L CA 0.310 55.149 54.840 -0.002 0.000 0.814 270 L CB 0.380 42.447 42.059 0.013 0.000 1.134 270 L HN 0.314 nan 8.230 nan 0.000 0.478 271 T N 1.846 116.428 114.554 0.047 0.000 3.237 271 T HA 0.548 4.897 4.350 -0.001 0.000 0.319 271 T C -0.876 173.881 174.700 0.096 0.000 1.037 271 T CA -0.491 61.690 62.100 0.134 0.000 1.048 271 T CB 1.426 70.348 68.868 0.090 0.000 1.081 271 T HN 0.140 nan 8.240 nan 0.000 0.455 272 L N 2.696 123.961 121.223 0.071 0.000 2.346 272 L HA 0.764 5.103 4.340 -0.001 0.000 0.274 272 L C 0.039 176.979 176.870 0.117 0.000 1.007 272 L CA -0.682 54.202 54.840 0.073 0.000 0.818 272 L CB 1.958 44.049 42.059 0.053 0.000 1.284 272 L HN 0.437 nan 8.230 nan 0.000 0.424 273 R N 0.921 121.526 120.500 0.175 0.000 2.673 273 R HA 0.356 4.695 4.340 -0.001 0.000 0.281 273 R C -1.803 174.670 176.300 0.289 0.000 0.991 273 R CA -0.660 55.591 56.100 0.251 0.000 0.896 273 R CB 1.495 31.907 30.300 0.186 0.000 1.201 273 R HN 0.593 nan 8.270 nan 0.000 0.457 274 W N 3.574 124.980 121.300 0.176 0.000 2.303 274 W HA 0.233 4.892 4.660 -0.001 0.000 0.334 274 W C -0.207 176.356 176.519 0.073 0.000 1.197 274 W CA 0.157 57.580 57.345 0.129 0.000 1.262 274 W CB 0.885 30.436 29.460 0.152 0.000 1.153 274 W HN 0.625 nan 8.180 nan 0.000 0.596 275 E N 0.000 119.820 120.200 -0.633 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.091 56.400 -0.515 0.000 0.976 275 E CB 0.000 29.497 29.700 -0.338 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440