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 3lks_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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.681 174.900 -0.365 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.186 0.000 0.502 2 S N 1.655 117.124 115.700 -0.386 0.000 2.565 2 S HA 0.695 5.161 4.470 -0.006 0.000 0.274 2 S C -0.181 174.102 174.600 -0.530 0.000 1.309 2 S CA -0.337 57.686 58.200 -0.294 0.000 1.043 2 S CB 0.762 63.872 63.200 -0.150 0.000 0.939 2 S HN 0.579 nan 8.310 nan 0.000 0.504 3 H N 0.365 119.453 119.070 0.030 0.000 2.980 3 H HA 0.617 5.169 4.556 -0.006 0.000 0.367 3 H C -0.573 174.795 175.328 0.067 0.000 1.206 3 H CA -0.657 55.421 56.048 0.050 0.000 1.126 3 H CB 1.966 31.753 29.762 0.043 0.000 1.838 3 H HN 0.695 nan 8.280 nan 0.000 0.552 4 S N 1.119 116.956 115.700 0.230 0.000 2.618 4 S HA 0.647 5.113 4.470 -0.006 0.000 0.277 4 S C -0.741 173.988 174.600 0.216 0.000 1.138 4 S CA -0.964 57.347 58.200 0.185 0.000 0.844 4 S CB 2.857 66.138 63.200 0.135 0.000 1.127 4 S HN 0.591 nan 8.310 nan 0.000 0.474 5 M N 1.772 121.498 119.600 0.210 0.000 2.393 5 M HA 0.676 5.152 4.480 -0.006 0.000 0.316 5 M C -1.486 174.902 176.300 0.147 0.000 1.087 5 M CA -0.387 55.063 55.300 0.250 0.000 0.937 5 M CB 1.570 34.365 32.600 0.324 0.000 1.668 5 M HN 0.768 nan 8.290 nan 0.000 0.438 6 R N 3.161 123.685 120.500 0.040 0.000 2.651 6 R HA 0.449 4.785 4.340 -0.006 0.000 0.278 6 R C -2.138 173.844 176.300 -0.531 0.000 1.010 6 R CA -0.570 55.358 56.100 -0.287 0.000 0.896 6 R CB 1.958 31.959 30.300 -0.497 0.000 1.211 6 R HN 0.740 nan 8.270 nan 0.000 0.456 7 Y N 1.248 121.116 120.300 -0.720 0.000 2.409 7 Y HA 0.513 5.059 4.550 -0.006 0.000 0.339 7 Y C -0.248 175.150 175.900 -0.838 0.000 1.033 7 Y CA -0.558 57.180 58.100 -0.604 0.000 1.094 7 Y CB 1.627 39.709 38.460 -0.630 0.000 1.210 7 Y HN 0.359 nan 8.280 nan 0.000 0.456 8 F N 2.983 122.948 119.950 0.024 0.000 2.477 8 F HA 0.449 4.974 4.527 -0.004 0.000 0.335 8 F C -1.148 174.751 175.800 0.166 0.000 1.130 8 F CA -1.153 56.856 58.000 0.016 0.000 0.948 8 F CB 0.895 39.903 39.000 0.012 0.000 1.154 8 F HN 0.279 nan 8.300 nan 0.000 0.439 9 Y N 0.966 121.322 120.300 0.094 0.000 2.393 9 Y HA 0.606 5.152 4.550 -0.006 0.000 0.341 9 Y C 0.068 175.873 175.900 -0.159 0.000 0.988 9 Y CA -2.040 55.971 58.100 -0.148 0.000 1.078 9 Y CB 2.120 40.534 38.460 -0.076 0.000 1.203 9 Y HN 0.373 nan 8.280 nan 0.000 0.453 10 T N 2.532 116.989 114.554 -0.161 0.000 2.847 10 T HA 0.734 5.080 4.350 -0.006 0.000 0.291 10 T C -0.665 173.938 174.700 -0.162 0.000 0.998 10 T CA -0.676 61.360 62.100 -0.107 0.000 0.967 10 T CB 1.016 69.836 68.868 -0.079 0.000 0.954 10 T HN 0.687 nan 8.240 nan 0.000 0.441 11 A N 4.330 127.141 122.820 -0.016 0.000 2.304 11 A HA 0.841 5.158 4.320 -0.006 0.000 0.314 11 A C -0.423 177.231 177.584 0.118 0.000 1.187 11 A CA -0.757 51.349 52.037 0.114 0.000 0.810 11 A CB 0.881 20.033 19.000 0.254 0.000 1.183 11 A HN 0.855 nan 8.150 nan 0.000 0.487 12 M N 3.885 123.543 119.600 0.096 0.000 2.151 12 M HA 0.397 4.873 4.480 -0.006 0.000 0.290 12 M C -0.071 176.273 176.300 0.074 0.000 0.965 12 M CA -0.365 54.975 55.300 0.066 0.000 0.930 12 M CB 1.645 34.255 32.600 0.017 0.000 1.560 12 M HN 0.831 nan 8.290 nan 0.000 0.438 13 S N 5.142 120.894 115.700 0.086 0.000 2.593 13 S HA 0.609 5.076 4.470 -0.006 0.000 0.269 13 S C -0.289 174.326 174.600 0.025 0.000 1.334 13 S CA -0.535 57.710 58.200 0.075 0.000 1.015 13 S CB 0.736 64.005 63.200 0.116 0.000 0.912 13 S HN 0.896 nan 8.310 nan 0.000 0.541 14 R N -0.529 119.985 120.500 0.022 0.000 3.033 14 R HA 0.359 4.695 4.340 -0.006 0.000 0.236 14 R C -3.525 172.778 176.300 0.006 0.000 1.774 14 R CA -1.384 54.715 56.100 -0.001 0.000 1.401 14 R CB -0.020 30.279 30.300 -0.002 0.000 1.539 14 R HN 0.359 nan 8.270 nan 0.000 0.618 15 P HA 0.137 nan 4.420 nan 0.000 0.275 15 P C 0.262 177.563 177.300 0.002 0.000 1.227 15 P CA -0.072 63.035 63.100 0.011 0.000 0.781 15 P CB 1.111 32.822 31.700 0.018 0.000 0.906 16 G N 2.806 111.608 108.800 0.004 0.000 3.058 16 G HA2 0.218 4.175 3.960 -0.006 0.000 0.316 16 G HA3 0.218 4.175 3.960 -0.006 0.000 0.316 16 G C 0.213 175.115 174.900 0.004 0.000 0.951 16 G CA -0.463 44.642 45.100 0.007 0.000 1.535 16 G HN 0.374 nan 8.290 nan 0.000 0.500 17 R N 1.919 122.421 120.500 0.004 0.000 2.776 17 R HA 0.410 4.747 4.340 -0.006 0.000 0.391 17 R C 0.910 177.214 176.300 0.007 0.000 1.116 17 R CA 0.077 56.178 56.100 0.002 0.000 1.056 17 R CB 0.863 31.160 30.300 -0.004 0.000 1.369 17 R HN 0.781 nan 8.270 nan 0.000 0.590 18 G N 1.095 109.902 108.800 0.011 0.000 2.660 18 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.215 18 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.215 18 G C -0.654 174.262 174.900 0.026 0.000 1.345 18 G CA -0.837 44.273 45.100 0.017 0.000 0.877 18 G HN 0.169 nan 8.290 nan 0.000 0.549 19 E N 0.922 121.141 120.200 0.033 0.000 2.374 19 E HA 0.428 4.774 4.350 -0.006 0.000 0.260 19 E C -1.987 174.648 176.600 0.059 0.000 1.101 19 E CA -1.361 55.067 56.400 0.046 0.000 0.907 19 E CB 0.253 29.982 29.700 0.049 0.000 1.014 19 E HN 0.255 nan 8.360 nan 0.000 0.427 20 P HA 0.010 nan 4.420 nan 0.000 0.265 20 P C -0.173 177.197 177.300 0.116 0.000 1.193 20 P CA 0.318 63.477 63.100 0.098 0.000 0.765 20 P CB 0.426 32.204 31.700 0.131 0.000 0.823 21 R N 3.460 124.018 120.500 0.096 0.000 2.390 21 R HA 0.353 4.690 4.340 -0.006 0.000 0.291 21 R C -1.154 175.239 176.300 0.155 0.000 1.070 21 R CA -0.358 55.800 56.100 0.096 0.000 1.014 21 R CB 0.071 30.390 30.300 0.031 0.000 1.007 21 R HN 0.364 nan 8.270 nan 0.000 0.466 22 F N 6.010 125.985 119.950 0.041 0.000 2.449 22 F HA 0.469 4.993 4.527 -0.005 0.000 0.342 22 F C -1.337 174.482 175.800 0.033 0.000 1.127 22 F CA -0.918 57.100 58.000 0.029 0.000 0.975 22 F CB 0.853 39.894 39.000 0.068 0.000 1.146 22 F HN 0.364 nan 8.300 nan 0.000 0.444 23 I N 5.415 125.557 120.570 -0.715 0.000 2.530 23 I HA 0.765 4.931 4.170 -0.006 0.000 0.297 23 I C -0.556 175.028 176.117 -0.888 0.000 1.011 23 I CA -0.667 60.293 61.300 -0.567 0.000 1.107 23 I CB 1.991 39.816 38.000 -0.292 0.000 1.285 23 I HN 0.710 nan 8.210 nan 0.000 0.436 24 A N 5.001 127.470 122.820 -0.584 0.000 2.393 24 A HA 0.919 5.236 4.320 -0.006 0.000 0.306 24 A C -0.911 176.573 177.584 -0.167 0.000 1.050 24 A CA -0.645 51.153 52.037 -0.398 0.000 0.724 24 A CB 1.627 20.116 19.000 -0.850 0.000 1.248 24 A HN 0.784 nan 8.150 nan 0.000 0.424 25 V N -0.540 119.419 119.914 0.076 0.000 2.876 25 V HA 1.004 5.121 4.120 -0.006 0.000 0.312 25 V C 0.075 176.241 176.094 0.119 0.000 1.085 25 V CA -0.144 62.192 62.300 0.060 0.000 0.945 25 V CB 1.544 33.426 31.823 0.098 0.000 1.017 25 V HN 1.545 nan 8.190 nan 0.000 0.428 26 G N 1.549 110.196 108.800 -0.255 0.000 2.495 26 G HA2 0.718 4.674 3.960 -0.006 0.000 0.318 26 G HA3 0.718 4.674 3.960 -0.006 0.000 0.318 26 G C -1.987 172.599 174.900 -0.524 0.000 1.257 26 G CA -0.700 43.980 45.100 -0.701 0.000 0.962 26 G HN 0.720 nan 8.290 nan 0.000 0.483 27 Y N 0.316 120.601 120.300 -0.025 0.000 2.477 27 Y HA 0.505 5.052 4.550 -0.005 0.000 0.347 27 Y C -0.185 176.034 175.900 0.531 0.000 0.981 27 Y CA -0.863 57.455 58.100 0.364 0.000 1.033 27 Y CB 3.034 41.705 38.460 0.352 0.000 1.245 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 4.561 124.895 119.914 0.700 0.000 2.357 28 V HA 0.259 4.376 4.120 -0.006 0.000 0.284 28 V C -0.265 176.104 176.094 0.458 0.000 1.018 28 V CA -0.612 61.963 62.300 0.458 0.000 0.841 28 V CB 0.718 32.699 31.823 0.264 0.000 0.991 28 V HN 0.991 nan 8.190 nan 0.000 0.437 29 D N 3.400 124.027 120.400 0.378 0.000 3.608 29 D HA -0.231 4.405 4.640 -0.006 0.000 0.152 29 D C 0.537 177.063 176.300 0.377 0.000 0.971 29 D CA 1.656 55.849 54.000 0.321 0.000 1.072 29 D CB -0.312 40.691 40.800 0.338 0.000 0.507 29 D HN 0.680 nan 8.370 nan 0.000 0.520 30 D N 0.763 121.393 120.400 0.384 0.000 2.370 30 D HA 0.123 4.760 4.640 -0.006 0.000 0.230 30 D C -0.200 176.543 176.300 0.738 0.000 1.143 30 D CA 0.528 54.822 54.000 0.490 0.000 0.834 30 D CB 0.057 41.023 40.800 0.277 0.000 0.944 30 D HN 0.050 nan 8.370 nan 0.000 0.504 31 T N 0.908 115.877 114.554 0.690 0.000 2.791 31 T HA 0.154 4.501 4.350 -0.006 0.000 0.288 31 T C -0.021 174.822 174.700 0.240 0.000 0.999 31 T CA -0.565 61.831 62.100 0.492 0.000 0.952 31 T CB 2.444 71.620 68.868 0.514 0.000 0.938 31 T HN -0.043 nan 8.240 nan 0.000 0.444 32 Q N 2.647 122.308 119.800 -0.231 0.000 2.332 32 Q HA 0.277 4.614 4.340 -0.006 0.000 0.263 32 Q C -0.109 175.768 176.000 -0.206 0.000 0.979 32 Q CA -0.105 55.279 55.803 -0.698 0.000 0.885 32 Q CB 0.371 28.590 28.738 -0.866 0.000 1.218 32 Q HN 0.853 nan 8.270 nan 0.000 0.405 33 F N 2.296 122.066 119.950 -0.300 0.000 2.778 33 F HA 0.314 4.838 4.527 -0.005 0.000 0.314 33 F C -0.342 175.356 175.800 -0.170 0.000 1.073 33 F CA -0.462 57.331 58.000 -0.344 0.000 1.218 33 F CB 0.508 39.192 39.000 -0.525 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.594 34 V N 0.337 119.923 119.914 -0.546 0.000 3.147 34 V HA 0.798 4.914 4.120 -0.006 0.000 0.306 34 V C -1.012 174.994 176.094 -0.147 0.000 1.209 34 V CA -1.318 60.879 62.300 -0.172 0.000 1.023 34 V CB 1.922 33.734 31.823 -0.018 0.000 1.059 34 V HN 0.519 nan 8.190 nan 0.000 0.435 35 R N 1.743 122.241 120.500 -0.004 0.000 2.668 35 R HA 0.835 5.172 4.340 -0.006 0.000 0.272 35 R C -2.199 174.130 176.300 0.049 0.000 1.019 35 R CA -0.637 55.438 56.100 -0.041 0.000 0.894 35 R CB 2.275 32.526 30.300 -0.082 0.000 1.228 35 R HN 0.872 nan 8.270 nan 0.000 0.460 36 F N 1.686 121.502 119.950 -0.223 0.000 2.561 36 F HA 0.449 4.973 4.527 -0.006 0.000 0.313 36 F C -1.643 174.060 175.800 -0.162 0.000 1.126 36 F CA -0.595 57.310 58.000 -0.160 0.000 0.918 36 F CB 2.359 41.211 39.000 -0.248 0.000 1.199 36 F HN 0.692 nan 8.300 nan 0.000 0.444 37 D N 2.835 122.809 120.400 -0.710 0.000 2.620 37 D HA 0.169 4.806 4.640 -0.006 0.000 0.252 37 D C 0.556 176.516 176.300 -0.567 0.000 1.207 37 D CA -0.007 53.723 54.000 -0.450 0.000 0.884 37 D CB 2.125 42.759 40.800 -0.277 0.000 1.262 37 D HN 0.552 nan 8.370 nan 0.000 0.552 38 S N 2.450 118.028 115.700 -0.203 0.000 2.469 38 S HA -0.160 4.307 4.470 -0.006 0.000 0.238 38 S C 1.014 175.573 174.600 -0.067 0.000 0.998 38 S CA 0.853 59.037 58.200 -0.026 0.000 0.957 38 S CB 0.111 63.458 63.200 0.245 0.000 0.764 38 S HN 0.361 nan 8.310 nan 0.000 0.514 39 D N 1.898 122.242 120.400 -0.093 0.000 2.348 39 D HA 0.391 5.028 4.640 -0.006 0.000 0.211 39 D C 0.830 177.072 176.300 -0.096 0.000 0.998 39 D CA 0.544 54.501 54.000 -0.072 0.000 0.873 39 D CB -0.005 40.761 40.800 -0.057 0.000 0.925 39 D HN 0.612 nan 8.370 nan 0.000 0.524 40 A N 0.380 123.109 122.820 -0.151 0.000 2.445 40 A HA 0.428 4.745 4.320 -0.006 0.000 0.242 40 A C 1.743 179.267 177.584 -0.099 0.000 1.075 40 A CA 0.400 52.354 52.037 -0.138 0.000 0.777 40 A CB 0.477 19.364 19.000 -0.188 0.000 1.013 40 A HN 0.150 nan 8.150 nan 0.000 0.493 41 A N 1.974 124.749 122.820 -0.075 0.000 1.915 41 A HA -0.065 4.252 4.320 -0.006 0.000 0.220 41 A C 1.267 178.823 177.584 -0.048 0.000 1.198 41 A CA 2.291 54.296 52.037 -0.053 0.000 0.647 41 A CB -0.490 18.482 19.000 -0.046 0.000 0.825 41 A HN 1.016 nan 8.150 nan 0.000 0.456 42 S N 0.571 116.236 115.700 -0.059 0.000 2.653 42 S HA 0.482 4.949 4.470 -0.006 0.000 0.272 42 S C -2.935 171.623 174.600 -0.069 0.000 1.221 42 S CA -0.956 57.218 58.200 -0.043 0.000 1.149 42 S CB 1.414 64.599 63.200 -0.025 0.000 1.029 42 S HN 0.155 nan 8.310 nan 0.000 0.481 43 P HA 0.242 nan 4.420 nan 0.000 0.271 43 P C -0.290 177.001 177.300 -0.015 0.000 1.233 43 P CA -0.069 62.901 63.100 -0.217 0.000 0.764 43 P CB 0.285 31.863 31.700 -0.202 0.000 0.825 44 R N 0.380 120.852 120.500 -0.048 0.000 2.663 44 R HA 0.526 4.863 4.340 -0.006 0.000 0.267 44 R C -1.244 175.261 176.300 0.342 0.000 1.038 44 R CA -0.829 55.422 56.100 0.251 0.000 0.886 44 R CB 0.187 30.568 30.300 0.135 0.000 1.249 44 R HN 0.101 nan 8.270 nan 0.000 0.463 45 T N 1.865 116.767 114.554 0.579 0.000 2.888 45 T HA 0.134 4.481 4.350 -0.006 0.000 0.301 45 T C -0.424 174.481 174.700 0.341 0.000 1.001 45 T CA 0.033 62.486 62.100 0.588 0.000 1.147 45 T CB 0.491 69.801 68.868 0.736 0.000 0.931 45 T HN 0.423 nan 8.240 nan 0.000 0.541 46 E N 3.712 124.032 120.200 0.200 0.000 2.238 46 E HA 0.339 4.685 4.350 -0.006 0.000 0.267 46 E C -2.497 174.090 176.600 -0.020 0.000 0.887 46 E CA -2.490 53.869 56.400 -0.068 0.000 0.769 46 E CB 1.977 31.625 29.700 -0.086 0.000 1.187 46 E HN 0.354 nan 8.360 nan 0.000 0.416 47 P HA 0.146 nan 4.420 nan 0.000 0.275 47 P C -0.243 177.011 177.300 -0.077 0.000 1.228 47 P CA -0.320 62.777 63.100 -0.005 0.000 0.786 47 P CB 0.994 32.625 31.700 -0.115 0.000 0.927 48 R N 0.527 120.971 120.500 -0.093 0.000 2.549 48 R HA 0.511 4.848 4.340 -0.006 0.000 0.361 48 R C -0.092 176.089 176.300 -0.199 0.000 0.969 48 R CA -0.270 55.743 56.100 -0.145 0.000 1.158 48 R CB 0.698 30.905 30.300 -0.155 0.000 1.456 48 R HN 0.566 nan 8.270 nan 0.000 0.540 49 A N 0.885 123.523 122.820 -0.303 0.000 2.486 49 A HA 0.611 4.928 4.320 -0.006 0.000 0.300 49 A C -2.306 174.969 177.584 -0.516 0.000 1.048 49 A CA -1.206 50.547 52.037 -0.474 0.000 0.696 49 A CB 1.963 20.475 19.000 -0.813 0.000 1.278 49 A HN -0.190 nan 8.150 nan 0.000 0.405 50 P HA -0.147 nan 4.420 nan 0.000 0.216 50 P C 1.406 178.657 177.300 -0.081 0.000 1.150 50 P CA 1.654 64.668 63.100 -0.143 0.000 0.837 50 P CB -0.085 31.598 31.700 -0.027 0.000 0.786 51 W N -1.092 120.231 121.300 0.038 0.000 2.525 51 W HA 0.047 4.703 4.660 -0.006 0.000 0.259 51 W C 1.271 177.817 176.519 0.046 0.000 1.253 51 W CA -0.043 57.321 57.345 0.031 0.000 1.262 51 W CB -1.357 28.105 29.460 0.002 0.000 1.122 51 W HN -0.082 nan 8.180 nan 0.000 0.607 52 I N 1.860 122.328 120.570 -0.169 0.000 3.059 52 I HA -0.096 4.071 4.170 -0.006 0.000 0.270 52 I C 2.203 178.466 176.117 0.243 0.000 1.238 52 I CA 1.128 62.436 61.300 0.013 0.000 1.478 52 I CB -0.329 37.604 38.000 -0.111 0.000 1.097 52 I HN -0.102 nan 8.210 nan 0.000 0.455 53 E N 0.239 120.547 120.200 0.180 0.000 2.204 53 E HA -0.273 4.074 4.350 -0.006 0.000 0.195 53 E C 1.851 178.612 176.600 0.270 0.000 0.990 53 E CA 1.137 57.677 56.400 0.233 0.000 0.821 53 E CB -0.179 29.563 29.700 0.071 0.000 0.750 53 E HN 0.708 nan 8.360 nan 0.000 0.477 54 Q N 1.028 120.954 119.800 0.210 0.000 2.437 54 Q HA -0.054 4.282 4.340 -0.006 0.000 0.210 54 Q C 0.167 176.283 176.000 0.193 0.000 0.972 54 Q CA 0.592 56.502 55.803 0.179 0.000 0.903 54 Q CB -0.011 28.812 28.738 0.141 0.000 0.967 54 Q HN 0.049 nan 8.270 nan 0.000 0.486 55 E N 1.765 122.084 120.200 0.199 0.000 2.392 55 E HA 0.206 4.552 4.350 -0.006 0.000 0.264 55 E C 0.131 176.907 176.600 0.294 0.000 1.024 55 E CA 0.464 56.897 56.400 0.055 0.000 0.903 55 E CB 0.824 30.188 29.700 -0.562 0.000 0.963 55 E HN 0.358 nan 8.360 nan 0.000 0.432 56 G N 2.478 111.413 108.800 0.226 0.000 2.528 56 G HA2 0.230 4.186 3.960 -0.006 0.000 0.289 56 G HA3 0.230 4.186 3.960 -0.006 0.000 0.289 56 G C -1.618 173.520 174.900 0.397 0.000 1.192 56 G CA -1.204 44.077 45.100 0.301 0.000 0.921 56 G HN 0.255 nan 8.290 nan 0.000 0.512 57 P HA -0.223 nan 4.420 nan 0.000 0.220 57 P C 1.398 178.869 177.300 0.284 0.000 1.155 57 P CA 1.763 65.078 63.100 0.358 0.000 0.880 57 P CB 0.211 32.042 31.700 0.217 0.000 0.790 58 E N -1.983 118.340 120.200 0.206 0.000 2.077 58 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 58 E C 2.072 178.736 176.600 0.107 0.000 0.989 58 E CA 1.006 57.492 56.400 0.142 0.000 0.800 58 E CB -1.355 28.422 29.700 0.128 0.000 0.746 58 E HN 0.374 nan 8.360 nan 0.000 0.452 59 Y N -0.030 120.243 120.300 -0.045 0.000 2.097 59 Y HA -0.271 4.276 4.550 -0.006 0.000 0.282 59 Y C 1.695 177.417 175.900 -0.297 0.000 1.152 59 Y CA 1.763 59.712 58.100 -0.251 0.000 1.136 59 Y CB -0.402 37.816 38.460 -0.403 0.000 0.975 59 Y HN 0.051 nan 8.280 nan 0.000 0.498 60 W N 0.532 121.966 121.300 0.222 0.000 2.338 60 W HA -0.178 4.478 4.660 -0.006 0.000 0.304 60 W C 2.311 178.844 176.519 0.024 0.000 1.212 60 W CA 1.472 58.892 57.345 0.126 0.000 1.264 60 W CB -0.743 28.829 29.460 0.185 0.000 1.142 60 W HN 0.139 nan 8.180 nan 0.000 0.512 61 D N -0.172 120.352 120.400 0.207 0.000 2.117 61 D HA -0.173 4.464 4.640 -0.006 0.000 0.197 61 D C 2.176 178.458 176.300 -0.030 0.000 0.987 61 D CA 1.345 55.404 54.000 0.097 0.000 0.829 61 D CB -0.114 40.739 40.800 0.089 0.000 0.961 61 D HN -0.082 nan 8.370 nan 0.000 0.460 62 R N -0.026 120.407 120.500 -0.113 0.000 2.083 62 R HA -0.124 4.212 4.340 -0.006 0.000 0.237 62 R C 2.123 178.213 176.300 -0.349 0.000 1.137 62 R CA 1.435 57.401 56.100 -0.223 0.000 0.951 62 R CB -0.123 30.012 30.300 -0.274 0.000 0.851 62 R HN 0.272 nan 8.270 nan 0.000 0.434 63 N N -0.711 117.731 118.700 -0.429 0.000 2.058 63 N HA -0.130 4.607 4.740 -0.006 0.000 0.191 63 N C 1.623 176.868 175.510 -0.442 0.000 1.037 63 N CA 1.965 54.683 53.050 -0.553 0.000 0.848 63 N CB -0.247 38.023 38.487 -0.362 0.000 1.021 63 N HN 0.238 nan 8.380 nan 0.000 0.422 64 T N 1.915 116.418 114.554 -0.086 0.000 2.746 64 T HA -0.102 4.245 4.350 -0.006 0.000 0.267 64 T C 1.855 176.478 174.700 -0.129 0.000 1.039 64 T CA 0.983 63.107 62.100 0.040 0.000 1.142 64 T CB -0.099 68.893 68.868 0.207 0.000 0.866 64 T HN 0.193 nan 8.240 nan 0.000 0.444 65 Q N 0.515 120.224 119.800 -0.151 0.000 2.124 65 Q HA 0.034 4.371 4.340 -0.006 0.000 0.202 65 Q C 2.378 178.221 176.000 -0.262 0.000 0.977 65 Q CA 1.168 56.873 55.803 -0.164 0.000 0.850 65 Q CB -0.558 28.103 28.738 -0.129 0.000 0.901 65 Q HN 0.561 nan 8.270 nan 0.000 0.429 66 I N -0.386 119.942 120.570 -0.404 0.000 2.202 66 I HA -0.228 3.939 4.170 -0.006 0.000 0.242 66 I C 1.794 177.618 176.117 -0.488 0.000 1.091 66 I CA 0.872 61.884 61.300 -0.479 0.000 1.368 66 I CB -0.317 37.293 38.000 -0.649 0.000 1.058 66 I HN 0.032 nan 8.210 nan 0.000 0.410 67 F N 1.362 121.012 119.950 -0.501 0.000 2.234 67 F HA -0.134 4.391 4.527 -0.004 0.000 0.299 67 F C 2.402 177.671 175.800 -0.886 0.000 1.087 67 F CA 1.069 58.581 58.000 -0.814 0.000 1.340 67 F CB -0.922 37.325 39.000 -1.256 0.000 1.031 67 F HN -0.057 nan 8.300 nan 0.000 0.500 68 K N -0.343 119.786 120.400 -0.452 0.000 2.057 68 K HA -0.108 4.209 4.320 -0.006 0.000 0.206 68 K C 2.004 178.488 176.600 -0.192 0.000 1.050 68 K CA 1.837 58.012 56.287 -0.186 0.000 0.935 68 K CB -0.576 31.907 32.500 -0.028 0.000 0.715 68 K HN 0.161 nan 8.250 nan 0.000 0.439 69 T N 1.529 115.954 114.554 -0.215 0.000 2.759 69 T HA -0.110 4.236 4.350 -0.006 0.000 0.269 69 T C 1.571 176.126 174.700 -0.242 0.000 1.042 69 T CA 1.149 63.134 62.100 -0.191 0.000 1.140 69 T CB -0.216 68.543 68.868 -0.181 0.000 0.864 69 T HN 0.217 nan 8.240 nan 0.000 0.455 70 N N 0.648 119.134 118.700 -0.357 0.000 2.244 70 N HA -0.066 4.671 4.740 -0.006 0.000 0.183 70 N C 2.016 177.153 175.510 -0.620 0.000 1.016 70 N CA 1.209 53.989 53.050 -0.451 0.000 0.866 70 N CB -0.364 37.727 38.487 -0.659 0.000 0.980 70 N HN 0.370 nan 8.380 nan 0.000 0.430 71 T N 1.914 116.051 114.554 -0.696 0.000 2.684 71 T HA -0.128 4.219 4.350 -0.006 0.000 0.267 71 T C 1.848 176.485 174.700 -0.104 0.000 1.036 71 T CA 1.122 63.007 62.100 -0.359 0.000 1.148 71 T CB -0.099 68.753 68.868 -0.027 0.000 0.863 71 T HN 0.236 nan 8.240 nan 0.000 0.436 72 Q N 0.662 120.401 119.800 -0.102 0.000 2.079 72 Q HA -0.026 4.311 4.340 -0.006 0.000 0.200 72 Q C 2.627 178.588 176.000 -0.064 0.000 0.974 72 Q CA 1.345 57.116 55.803 -0.053 0.000 0.840 72 Q CB -1.181 27.523 28.738 -0.055 0.000 0.898 72 Q HN 0.493 nan 8.270 nan 0.000 0.430 73 T N 0.611 115.093 114.554 -0.121 0.000 2.708 73 T HA -0.131 4.215 4.350 -0.006 0.000 0.266 73 T C 1.690 176.272 174.700 -0.196 0.000 1.037 73 T CA 1.209 63.205 62.100 -0.173 0.000 1.146 73 T CB -0.418 68.303 68.868 -0.245 0.000 0.865 73 T HN 0.268 nan 8.240 nan 0.000 0.435 74 Y N 1.540 121.810 120.300 -0.049 0.000 2.274 74 Y HA -0.062 4.485 4.550 -0.005 0.000 0.290 74 Y C 2.655 178.589 175.900 0.056 0.000 1.145 74 Y CA 0.916 59.048 58.100 0.053 0.000 1.203 74 Y CB -0.196 38.355 38.460 0.152 0.000 0.984 74 Y HN 0.086 nan 8.280 nan 0.000 0.533 75 R N -0.119 120.468 120.500 0.145 0.000 2.081 75 R HA -0.187 4.150 4.340 -0.006 0.000 0.235 75 R C 2.114 178.437 176.300 0.038 0.000 1.131 75 R CA 1.570 57.730 56.100 0.099 0.000 0.960 75 R CB -0.343 30.000 30.300 0.072 0.000 0.856 75 R HN 0.430 nan 8.270 nan 0.000 0.436 76 E N 0.445 120.642 120.200 -0.005 0.000 2.106 76 E HA -0.125 4.222 4.350 -0.006 0.000 0.192 76 E C 1.823 178.381 176.600 -0.070 0.000 0.984 76 E CA 1.149 57.524 56.400 -0.040 0.000 0.806 76 E CB 0.177 29.846 29.700 -0.052 0.000 0.750 76 E HN 0.198 nan 8.360 nan 0.000 0.458 77 S N 0.811 116.467 115.700 -0.073 0.000 2.382 77 S HA -0.129 4.338 4.470 -0.006 0.000 0.228 77 S C 1.988 176.520 174.600 -0.112 0.000 1.027 77 S CA 0.698 58.835 58.200 -0.105 0.000 0.991 77 S CB -0.173 62.966 63.200 -0.101 0.000 0.823 77 S HN 0.234 nan 8.310 nan 0.000 0.469 78 L N 1.015 122.241 121.223 0.005 0.000 2.042 78 L HA -0.136 4.201 4.340 -0.006 0.000 0.210 78 L C 2.756 179.598 176.870 -0.046 0.000 1.076 78 L CA 1.315 56.178 54.840 0.039 0.000 0.749 78 L CB -0.413 41.730 42.059 0.139 0.000 0.893 78 L HN 0.229 nan 8.230 nan 0.000 0.432 79 R N -0.288 120.177 120.500 -0.058 0.000 2.091 79 R HA -0.154 4.182 4.340 -0.006 0.000 0.238 79 R C 2.118 178.290 176.300 -0.212 0.000 1.136 79 R CA 1.569 57.616 56.100 -0.089 0.000 0.959 79 R CB -0.455 29.808 30.300 -0.062 0.000 0.856 79 R HN 0.431 nan 8.270 nan 0.000 0.437 80 N N 0.654 119.164 118.700 -0.316 0.000 2.106 80 N HA -0.123 4.613 4.740 -0.006 0.000 0.188 80 N C 1.739 176.592 175.510 -1.094 0.000 1.029 80 N CA 1.098 53.773 53.050 -0.625 0.000 0.848 80 N CB -0.277 37.880 38.487 -0.551 0.000 1.007 80 N HN 0.045 nan 8.380 nan 0.000 0.423 81 L N 1.198 121.924 121.223 -0.828 0.000 2.141 81 L HA 0.000 4.337 4.340 -0.006 0.000 0.209 81 L C 2.420 179.053 176.870 -0.394 0.000 1.094 81 L CA 1.068 55.453 54.840 -0.760 0.000 0.763 81 L CB -0.522 40.993 42.059 -0.905 0.000 0.908 81 L HN 0.145 nan 8.230 nan 0.000 0.437 82 R N -0.367 119.975 120.500 -0.264 0.000 2.083 82 R HA -0.177 4.160 4.340 -0.006 0.000 0.237 82 R C 2.232 178.484 176.300 -0.079 0.000 1.137 82 R CA 1.597 57.631 56.100 -0.110 0.000 0.951 82 R CB -0.710 29.560 30.300 -0.051 0.000 0.851 82 R HN 0.433 nan 8.270 nan 0.000 0.434 83 G N -0.052 108.644 108.800 -0.174 0.000 2.446 83 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.217 83 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.217 83 G C 0.968 175.858 174.900 -0.016 0.000 1.168 83 G CA 0.924 45.959 45.100 -0.108 0.000 0.771 83 G HN 0.353 nan 8.290 nan 0.000 0.551 84 Y N -0.479 119.733 120.300 -0.148 0.000 2.315 84 Y HA -0.012 4.534 4.550 -0.006 0.000 0.288 84 Y C 1.919 177.608 175.900 -0.350 0.000 1.154 84 Y CA 0.004 57.932 58.100 -0.286 0.000 1.229 84 Y CB -0.746 37.454 38.460 -0.433 0.000 0.980 84 Y HN 0.336 nan 8.280 nan 0.000 0.540 85 Y N -0.448 119.897 120.300 0.075 0.000 2.485 85 Y HA 0.162 4.711 4.550 -0.002 0.000 0.260 85 Y C 0.310 176.237 175.900 0.045 0.000 1.173 85 Y CA -0.708 57.431 58.100 0.065 0.000 1.252 85 Y CB -0.746 37.761 38.460 0.078 0.000 1.123 85 Y HN 0.140 nan 8.280 nan 0.000 0.524 86 N N 0.497 119.273 118.700 0.128 0.000 2.735 86 N HA -0.239 4.498 4.740 -0.006 0.000 0.248 86 N C -0.607 174.961 175.510 0.097 0.000 1.083 86 N CA 0.352 53.455 53.050 0.089 0.000 0.703 86 N CB -1.030 37.504 38.487 0.078 0.000 1.005 86 N HN 0.484 nan 8.380 nan 0.000 0.550 87 Q N 0.376 120.235 119.800 0.099 0.000 2.260 87 Q HA 0.439 4.776 4.340 -0.006 0.000 0.242 87 Q C 0.458 176.512 176.000 0.091 0.000 0.932 87 Q CA -0.540 55.323 55.803 0.100 0.000 0.891 87 Q CB 1.107 29.881 28.738 0.061 0.000 1.222 87 Q HN 0.412 nan 8.270 nan 0.000 0.453 88 S N 0.559 116.323 115.700 0.106 0.000 2.614 88 S HA 0.081 4.548 4.470 -0.006 0.000 0.265 88 S C 0.493 175.156 174.600 0.104 0.000 1.303 88 S CA -0.630 57.622 58.200 0.086 0.000 1.000 88 S CB 0.735 63.977 63.200 0.071 0.000 0.935 88 S HN 0.632 nan 8.310 nan 0.000 0.551 89 E N 0.473 120.717 120.200 0.074 0.000 2.512 89 E HA 0.030 4.377 4.350 -0.006 0.000 0.195 89 E C 1.846 178.485 176.600 0.066 0.000 1.083 89 E CA 0.413 56.856 56.400 0.073 0.000 0.873 89 E CB -0.367 29.361 29.700 0.047 0.000 0.897 89 E HN 0.721 nan 8.360 nan 0.000 0.514 90 A N 1.609 124.466 122.820 0.062 0.000 1.835 90 A HA 0.051 4.368 4.320 -0.006 0.000 0.215 90 A C 1.553 179.138 177.584 0.002 0.000 1.199 90 A CA 1.490 53.545 52.037 0.031 0.000 0.615 90 A CB -0.397 18.619 19.000 0.027 0.000 0.838 90 A HN 0.353 nan 8.150 nan 0.000 0.444 91 G N -1.260 107.521 108.800 -0.033 0.000 2.459 91 G HA2 0.226 4.183 3.960 -0.006 0.000 0.273 91 G HA3 0.226 4.183 3.960 -0.006 0.000 0.273 91 G C -0.237 174.541 174.900 -0.203 0.000 1.070 91 G CA 0.264 45.332 45.100 -0.054 0.000 1.287 91 G HN 1.118 nan 8.290 nan 0.000 0.642 92 S N 1.647 117.138 115.700 -0.347 0.000 2.475 92 S HA 0.769 5.236 4.470 -0.006 0.000 0.281 92 S C 0.183 174.402 174.600 -0.636 0.000 1.198 92 S CA -0.532 57.470 58.200 -0.330 0.000 1.063 92 S CB 0.502 63.596 63.200 -0.177 0.000 0.972 92 S HN 0.533 nan 8.310 nan 0.000 0.486 93 H N 3.234 122.283 119.070 -0.035 0.000 2.865 93 H HA 0.545 5.098 4.556 -0.005 0.000 0.372 93 H C -0.729 174.561 175.328 -0.064 0.000 1.173 93 H CA -0.712 55.272 56.048 -0.107 0.000 1.147 93 H CB 1.529 31.252 29.762 -0.066 0.000 1.805 93 H HN 0.529 nan 8.280 nan 0.000 0.553 94 I N 2.605 123.161 120.570 -0.023 0.000 2.466 94 I HA 0.278 4.445 4.170 -0.006 0.000 0.289 94 I C -0.305 175.875 176.117 0.105 0.000 1.026 94 I CA -0.486 60.830 61.300 0.027 0.000 1.078 94 I CB 1.990 39.974 38.000 -0.027 0.000 1.249 94 I HN 0.222 nan 8.210 nan 0.000 0.429 95 I N 5.966 126.661 120.570 0.209 0.000 2.359 95 I HA 0.362 4.528 4.170 -0.006 0.000 0.294 95 I C -0.345 175.886 176.117 0.189 0.000 0.987 95 I CA -0.379 61.080 61.300 0.264 0.000 1.225 95 I CB 1.553 39.772 38.000 0.365 0.000 1.366 95 I HN 0.519 nan 8.210 nan 0.000 0.466 96 Q N 5.500 125.420 119.800 0.201 0.000 2.394 96 Q HA 0.640 4.977 4.340 -0.006 0.000 0.273 96 Q C -0.899 175.253 176.000 0.252 0.000 1.089 96 Q CA -0.963 54.951 55.803 0.185 0.000 0.812 96 Q CB 3.315 32.145 28.738 0.152 0.000 1.353 96 Q HN 0.465 nan 8.270 nan 0.000 0.438 97 R N 2.542 123.190 120.500 0.246 0.000 2.564 97 R HA 0.577 4.914 4.340 -0.006 0.000 0.284 97 R C -1.663 174.710 176.300 0.122 0.000 1.031 97 R CA -0.443 55.812 56.100 0.258 0.000 0.904 97 R CB 1.332 31.842 30.300 0.351 0.000 1.199 97 R HN 0.775 nan 8.270 nan 0.000 0.443 98 M N 3.374 123.039 119.600 0.109 0.000 2.263 98 M HA 0.469 4.946 4.480 -0.006 0.000 0.295 98 M C -1.786 174.514 176.300 -0.001 0.000 1.028 98 M CA -0.964 54.258 55.300 -0.130 0.000 0.921 98 M CB 1.908 34.445 32.600 -0.105 0.000 1.601 98 M HN 0.592 nan 8.290 nan 0.000 0.440 99 Y N 0.420 120.640 120.300 -0.134 0.000 2.588 99 Y HA 1.020 5.566 4.550 -0.006 0.000 0.343 99 Y C -0.431 175.531 175.900 0.103 0.000 1.065 99 Y CA -0.339 57.786 58.100 0.042 0.000 1.038 99 Y CB 1.668 40.168 38.460 0.066 0.000 1.297 99 Y HN 1.150 nan 8.280 nan 0.000 0.467 100 G N -0.459 108.566 108.800 0.375 0.000 2.333 100 G HA2 0.426 4.383 3.960 -0.006 0.000 0.288 100 G HA3 0.426 4.383 3.960 -0.006 0.000 0.288 100 G C -1.750 173.352 174.900 0.336 0.000 1.286 100 G CA -0.487 44.815 45.100 0.337 0.000 0.865 100 G HN 1.511 nan 8.290 nan 0.000 0.506 101 c N -0.528 118.229 118.600 0.261 0.000 2.563 101 c HA 0.873 5.439 4.570 -0.006 0.000 0.314 101 c C -1.180 173.025 174.090 0.193 0.000 1.199 101 c CA -1.331 55.121 56.329 0.205 0.000 1.564 101 c CB 1.591 44.171 42.510 0.117 0.000 2.173 101 c HN 0.669 nan 8.230 nan 0.000 0.485 102 D N 2.016 122.522 120.400 0.177 0.000 2.217 102 D HA 0.606 5.243 4.640 -0.006 0.000 0.243 102 D C -0.405 175.951 176.300 0.094 0.000 1.054 102 D CA -0.032 54.055 54.000 0.145 0.000 0.838 102 D CB 1.837 42.735 40.800 0.164 0.000 1.162 102 D HN 0.569 nan 8.370 nan 0.000 0.472 103 L N 1.096 122.374 121.223 0.092 0.000 2.334 103 L HA 0.556 4.892 4.340 -0.006 0.000 0.275 103 L C 1.286 178.185 176.870 0.048 0.000 1.036 103 L CA -0.814 54.067 54.840 0.068 0.000 0.807 103 L CB 1.699 43.811 42.059 0.089 0.000 1.231 103 L HN 0.352 nan 8.230 nan 0.000 0.438 104 G N 1.193 110.010 108.800 0.028 0.000 2.563 104 G HA2 0.412 4.369 3.960 -0.006 0.000 0.283 104 G HA3 0.412 4.369 3.960 -0.006 0.000 0.283 104 G C -2.310 172.596 174.900 0.010 0.000 1.309 104 G CA -0.739 44.366 45.100 0.009 0.000 1.022 104 G HN 0.505 nan 8.290 nan 0.000 0.501 105 P HA 0.206 nan 4.420 nan 0.000 0.285 105 P C -0.159 177.143 177.300 0.003 0.000 1.758 105 P CA -0.044 63.052 63.100 -0.006 0.000 1.278 105 P CB 0.404 32.080 31.700 -0.040 0.000 1.620 106 D N 0.545 120.948 120.400 0.006 0.000 4.808 106 D HA -0.131 4.506 4.640 -0.006 0.000 0.304 106 D C 0.449 176.760 176.300 0.018 0.000 2.360 106 D CA 1.764 55.768 54.000 0.006 0.000 1.222 106 D CB -1.358 39.442 40.800 0.000 0.000 1.085 106 D HN 0.253 nan 8.370 nan 0.000 1.266 107 G N -0.531 108.278 108.800 0.015 0.000 4.660 107 G HA2 0.204 4.161 3.960 -0.006 0.000 0.217 107 G HA3 0.204 4.161 3.960 -0.006 0.000 0.217 107 G C -0.063 174.841 174.900 0.006 0.000 0.646 107 G CA 0.449 45.561 45.100 0.019 0.000 0.852 107 G HN 0.613 nan 8.290 nan 0.000 0.640 108 R N 0.358 120.860 120.500 0.004 0.000 2.720 108 R HA 0.648 4.985 4.340 -0.006 0.000 0.272 108 R C -0.240 176.062 176.300 0.003 0.000 0.991 108 R CA -1.053 55.045 56.100 -0.004 0.000 1.010 108 R CB 1.449 31.743 30.300 -0.010 0.000 1.141 108 R HN 0.064 nan 8.270 nan 0.000 0.494 109 L N 3.524 124.746 121.223 -0.003 0.000 2.700 109 L HA -0.068 4.269 4.340 -0.006 0.000 0.272 109 L C 0.736 177.606 176.870 0.000 0.000 1.176 109 L CA 0.650 55.490 54.840 0.001 0.000 0.961 109 L CB 0.032 42.085 42.059 -0.010 0.000 1.249 109 L HN 0.847 nan 8.230 nan 0.000 0.487 110 L N 6.179 127.410 121.223 0.012 0.000 2.102 110 L HA 0.042 4.379 4.340 -0.006 0.000 0.202 110 L C 0.949 177.813 176.870 -0.010 0.000 1.076 110 L CA 0.623 55.468 54.840 0.007 0.000 0.761 110 L CB 0.169 42.241 42.059 0.023 0.000 0.921 110 L HN 0.836 nan 8.230 nan 0.000 0.444 111 R N -2.060 118.433 120.500 -0.013 0.000 2.753 111 R HA 0.474 4.811 4.340 -0.006 0.000 0.272 111 R C -1.054 175.181 176.300 -0.109 0.000 1.034 111 R CA -0.457 55.593 56.100 -0.083 0.000 0.869 111 R CB 0.442 30.658 30.300 -0.139 0.000 1.264 111 R HN -0.078 nan 8.270 nan 0.000 0.481 112 G N 0.422 109.115 108.800 -0.179 0.000 2.489 112 G HA2 0.672 4.628 3.960 -0.006 0.000 0.327 112 G HA3 0.672 4.628 3.960 -0.006 0.000 0.327 112 G C -1.263 173.468 174.900 -0.281 0.000 1.189 112 G CA -0.576 44.469 45.100 -0.092 0.000 0.962 112 G HN 0.545 nan 8.290 nan 0.000 0.486 113 H N -0.246 118.898 119.070 0.123 0.000 2.806 113 H HA 0.467 5.020 4.556 -0.005 0.000 0.367 113 H C -1.684 173.763 175.328 0.198 0.000 1.136 113 H CA -0.515 55.611 56.048 0.130 0.000 1.178 113 H CB 3.007 32.836 29.762 0.111 0.000 1.718 113 H HN 0.585 nan 8.280 nan 0.000 0.540 114 D N 2.027 122.619 120.400 0.320 0.000 2.452 114 D HA 0.173 4.809 4.640 -0.006 0.000 0.226 114 D C -1.251 175.278 176.300 0.382 0.000 1.366 114 D CA -0.287 53.926 54.000 0.355 0.000 0.986 114 D CB 1.198 42.182 40.800 0.307 0.000 1.420 114 D HN 0.418 nan 8.370 nan 0.000 0.583 115 Q N 1.522 121.535 119.800 0.355 0.000 2.347 115 Q HA 0.712 5.049 4.340 -0.006 0.000 0.271 115 Q C -1.068 175.145 176.000 0.355 0.000 1.064 115 Q CA -0.996 55.015 55.803 0.345 0.000 0.800 115 Q CB 2.429 31.327 28.738 0.266 0.000 1.304 115 Q HN 0.292 nan 8.270 nan 0.000 0.438 116 S N 0.663 116.599 115.700 0.392 0.000 2.568 116 S HA 0.899 5.365 4.470 -0.006 0.000 0.302 116 S C -1.141 173.677 174.600 0.363 0.000 1.082 116 S CA -0.665 57.771 58.200 0.393 0.000 1.009 116 S CB 1.747 65.230 63.200 0.471 0.000 1.069 116 S HN 0.676 nan 8.310 nan 0.000 0.500 117 A N 1.485 124.494 122.820 0.314 0.000 2.479 117 A HA 0.821 5.137 4.320 -0.006 0.000 0.296 117 A C -2.092 175.656 177.584 0.273 0.000 1.121 117 A CA -0.544 51.670 52.037 0.294 0.000 0.743 117 A CB 1.249 20.375 19.000 0.210 0.000 1.323 117 A HN 0.753 nan 8.150 nan 0.000 0.415 118 Y N 0.799 121.147 120.300 0.081 0.000 2.346 118 Y HA 0.419 4.968 4.550 -0.002 0.000 0.332 118 Y C -0.358 175.539 175.900 -0.006 0.000 0.985 118 Y CA -0.946 57.140 58.100 -0.023 0.000 1.112 118 Y CB 1.265 39.638 38.460 -0.145 0.000 1.170 118 Y HN 0.877 nan 8.280 nan 0.000 0.447 119 D N 4.493 124.625 120.400 -0.446 0.000 2.737 119 D HA -0.203 4.434 4.640 -0.006 0.000 0.233 119 D C 1.228 177.454 176.300 -0.124 0.000 1.155 119 D CA 2.057 55.860 54.000 -0.328 0.000 0.667 119 D CB -1.100 39.427 40.800 -0.456 0.000 1.060 119 D HN 1.281 nan 8.370 nan 0.000 0.427 120 G N -0.889 107.889 108.800 -0.036 0.000 2.179 120 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.260 120 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.260 120 G C 0.257 175.185 174.900 0.045 0.000 0.977 120 G CA 0.714 45.820 45.100 0.011 0.000 0.641 120 G HN 0.491 nan 8.290 nan 0.000 0.533 121 K N 0.872 121.314 120.400 0.071 0.000 2.182 121 K HA 0.453 4.769 4.320 -0.006 0.000 0.262 121 K C -0.536 176.175 176.600 0.185 0.000 0.957 121 K CA -1.040 55.314 56.287 0.111 0.000 0.842 121 K CB 1.089 33.652 32.500 0.104 0.000 1.099 121 K HN 0.052 nan 8.250 nan 0.000 0.438 122 D N 1.592 122.094 120.400 0.171 0.000 2.583 122 D HA -0.137 4.499 4.640 -0.006 0.000 0.232 122 D C -0.097 176.368 176.300 0.275 0.000 1.128 122 D CA 0.873 54.996 54.000 0.205 0.000 0.859 122 D CB 0.317 41.207 40.800 0.151 0.000 1.169 122 D HN 0.502 nan 8.370 nan 0.000 0.481 123 Y N 2.607 123.001 120.300 0.157 0.000 2.886 123 Y HA 0.390 4.936 4.550 -0.006 0.000 0.244 123 Y C 0.033 175.987 175.900 0.091 0.000 1.017 123 Y CA -0.077 58.110 58.100 0.145 0.000 1.389 123 Y CB 0.645 39.211 38.460 0.175 0.000 1.477 123 Y HN 0.411 nan 8.280 nan 0.000 0.466 124 I N 1.182 121.866 120.570 0.190 0.000 2.656 124 I HA 0.682 4.849 4.170 -0.006 0.000 0.292 124 I C -1.690 174.618 176.117 0.319 0.000 1.144 124 I CA -0.987 60.375 61.300 0.102 0.000 1.038 124 I CB 1.961 39.882 38.000 -0.133 0.000 1.244 124 I HN 0.208 nan 8.210 nan 0.000 0.420 125 A N 6.552 129.593 122.820 0.368 0.000 2.449 125 A HA 0.663 4.979 4.320 -0.006 0.000 0.302 125 A C -1.608 176.259 177.584 0.471 0.000 1.048 125 A CA -0.548 51.736 52.037 0.412 0.000 0.708 125 A CB 1.673 20.832 19.000 0.266 0.000 1.274 125 A HN 0.627 nan 8.150 nan 0.000 0.410 126 L N 2.007 123.453 121.223 0.370 0.000 2.367 126 L HA 0.261 4.598 4.340 -0.006 0.000 0.275 126 L C 0.301 177.143 176.870 -0.047 0.000 1.129 126 L CA 0.324 55.124 54.840 -0.066 0.000 0.839 126 L CB -0.094 41.845 42.059 -0.200 0.000 1.133 126 L HN 0.793 nan 8.230 nan 0.000 0.453 127 N N 2.973 121.595 118.700 -0.130 0.000 2.399 127 N HA 0.007 4.744 4.740 -0.006 0.000 0.250 127 N C 0.654 176.105 175.510 -0.099 0.000 1.272 127 N CA -0.051 52.956 53.050 -0.072 0.000 0.928 127 N CB 0.463 38.907 38.487 -0.071 0.000 1.158 127 N HN 0.749 nan 8.380 nan 0.000 0.463 128 E N 0.529 120.686 120.200 -0.073 0.000 2.209 128 E HA -0.247 4.099 4.350 -0.006 0.000 0.196 128 E C 0.559 177.101 176.600 -0.096 0.000 0.993 128 E CA 1.249 57.593 56.400 -0.094 0.000 0.819 128 E CB 0.036 29.693 29.700 -0.072 0.000 0.745 128 E HN 0.633 nan 8.360 nan 0.000 0.477 129 D N 0.202 120.547 120.400 -0.091 0.000 2.378 129 D HA -0.176 4.461 4.640 -0.006 0.000 0.227 129 D C 1.007 177.240 176.300 -0.113 0.000 1.012 129 D CA 0.347 54.294 54.000 -0.089 0.000 0.905 129 D CB -0.418 40.336 40.800 -0.077 0.000 0.895 129 D HN 0.365 nan 8.370 nan 0.000 0.532 130 L N -0.703 120.431 121.223 -0.149 0.000 4.001 130 L HA -0.254 4.082 4.340 -0.006 0.000 0.413 130 L C 0.401 177.140 176.870 -0.219 0.000 1.185 130 L CA 0.655 55.387 54.840 -0.181 0.000 0.963 130 L CB -2.406 39.586 42.059 -0.112 0.000 1.976 130 L HN 0.104 nan 8.230 nan 0.000 0.939 131 S N -2.487 113.065 115.700 -0.247 0.000 2.651 131 S HA 0.181 4.648 4.470 -0.006 0.000 0.259 131 S C 0.424 174.860 174.600 -0.274 0.000 1.073 131 S CA 0.350 58.423 58.200 -0.212 0.000 1.090 131 S CB 1.181 64.312 63.200 -0.115 0.000 1.042 131 S HN 0.611 nan 8.310 nan 0.000 0.581 132 S N -0.057 115.428 115.700 -0.358 0.000 2.627 132 S HA 0.793 5.259 4.470 -0.006 0.000 0.283 132 S C -1.812 172.537 174.600 -0.418 0.000 1.127 132 S CA -0.939 57.090 58.200 -0.285 0.000 0.863 132 S CB 1.153 64.296 63.200 -0.094 0.000 1.121 132 S HN 0.355 nan 8.310 nan 0.000 0.479 133 W N 0.329 121.664 121.300 0.058 0.000 2.627 133 W HA 0.603 5.259 4.660 -0.006 0.000 0.339 133 W C -0.376 176.163 176.519 0.032 0.000 1.058 133 W CA -0.586 56.801 57.345 0.070 0.000 1.223 133 W CB 2.074 31.586 29.460 0.087 0.000 1.389 133 W HN 0.568 nan 8.180 nan 0.000 0.541 134 T N 2.599 117.331 114.554 0.297 0.000 2.788 134 T HA 0.598 4.944 4.350 -0.006 0.000 0.296 134 T C -0.299 174.472 174.700 0.119 0.000 1.009 134 T CA -0.419 61.778 62.100 0.161 0.000 0.949 134 T CB 0.480 69.418 68.868 0.117 0.000 0.946 134 T HN 0.471 nan 8.240 nan 0.000 0.453 135 A N 2.252 125.088 122.820 0.027 0.000 2.292 135 A HA 0.766 5.083 4.320 -0.006 0.000 0.319 135 A C 1.325 178.845 177.584 -0.107 0.000 1.206 135 A CA -0.588 51.380 52.037 -0.116 0.000 0.835 135 A CB 0.613 19.492 19.000 -0.201 0.000 1.164 135 A HN 0.913 nan 8.150 nan 0.000 0.505 136 A N 2.116 124.854 122.820 -0.137 0.000 1.968 136 A HA 0.279 4.596 4.320 -0.006 0.000 0.217 136 A C 0.701 178.260 177.584 -0.042 0.000 1.169 136 A CA 1.863 53.873 52.037 -0.046 0.000 0.638 136 A CB -0.368 18.643 19.000 0.019 0.000 0.812 136 A HN 0.948 nan 8.150 nan 0.000 0.446 137 D N -4.821 115.516 120.400 -0.105 0.000 2.825 137 D HA 0.245 4.881 4.640 -0.006 0.000 0.327 137 D C 0.644 176.853 176.300 -0.153 0.000 1.277 137 D CA 0.301 54.261 54.000 -0.067 0.000 0.950 137 D CB -0.207 40.618 40.800 0.042 0.000 1.438 137 D HN -0.023 nan 8.370 nan 0.000 0.526 138 T N -3.126 111.346 114.554 -0.137 0.000 2.915 138 T HA 0.054 4.401 4.350 -0.006 0.000 0.269 138 T C 1.841 176.357 174.700 -0.307 0.000 1.071 138 T CA 1.284 63.269 62.100 -0.192 0.000 1.132 138 T CB -0.599 68.182 68.868 -0.145 0.000 0.878 138 T HN 0.561 nan 8.240 nan 0.000 0.479 139 A N 2.108 124.716 122.820 -0.353 0.000 1.855 139 A HA 0.375 4.692 4.320 -0.006 0.000 0.215 139 A C 2.832 180.132 177.584 -0.474 0.000 1.191 139 A CA 1.680 53.428 52.037 -0.482 0.000 0.613 139 A CB -1.449 17.138 19.000 -0.688 0.000 0.829 139 A HN 0.730 nan 8.150 nan 0.000 0.442 140 A N -0.804 121.668 122.820 -0.579 0.000 2.070 140 A HA -0.191 4.125 4.320 -0.006 0.000 0.220 140 A C 2.031 179.266 177.584 -0.581 0.000 1.159 140 A CA 1.584 53.042 52.037 -0.965 0.000 0.656 140 A CB -0.537 17.753 19.000 -1.183 0.000 0.800 140 A HN 0.690 nan 8.150 nan 0.000 0.453 141 Q N -0.598 118.947 119.800 -0.425 0.000 2.167 141 Q HA -0.110 4.226 4.340 -0.006 0.000 0.202 141 Q C 1.810 177.599 176.000 -0.351 0.000 0.970 141 Q CA 1.056 56.667 55.803 -0.320 0.000 0.855 141 Q CB -0.209 28.387 28.738 -0.237 0.000 0.911 141 Q HN 0.634 nan 8.270 nan 0.000 0.438 142 I N 0.335 120.627 120.570 -0.464 0.000 2.202 142 I HA -0.204 3.962 4.170 -0.006 0.000 0.242 142 I C 2.132 177.996 176.117 -0.422 0.000 1.091 142 I CA 1.442 62.443 61.300 -0.497 0.000 1.368 142 I CB -1.530 35.942 38.000 -0.879 0.000 1.058 142 I HN 0.176 nan 8.210 nan 0.000 0.410 143 T N 0.661 114.936 114.554 -0.464 0.000 2.684 143 T HA -0.278 4.069 4.350 -0.006 0.000 0.267 143 T C 1.881 176.150 174.700 -0.718 0.000 1.036 143 T CA 1.769 63.523 62.100 -0.578 0.000 1.148 143 T CB -0.310 68.225 68.868 -0.555 0.000 0.863 143 T HN 0.385 nan 8.240 nan 0.000 0.436 144 Q N 0.693 120.144 119.800 -0.582 0.000 2.061 144 Q HA -0.166 4.171 4.340 -0.006 0.000 0.204 144 Q C 2.509 178.369 176.000 -0.234 0.000 0.984 144 Q CA 1.443 56.970 55.803 -0.460 0.000 0.846 144 Q CB -0.039 28.537 28.738 -0.269 0.000 0.902 144 Q HN 0.457 nan 8.270 nan 0.000 0.421 145 R N 0.088 120.477 120.500 -0.185 0.000 2.081 145 R HA -0.114 4.223 4.340 -0.006 0.000 0.235 145 R C 2.400 178.674 176.300 -0.042 0.000 1.131 145 R CA 1.577 57.625 56.100 -0.087 0.000 0.960 145 R CB -0.130 30.112 30.300 -0.098 0.000 0.856 145 R HN 0.215 nan 8.270 nan 0.000 0.436 146 K N -0.459 119.897 120.400 -0.074 0.000 2.063 146 K HA -0.177 4.140 4.320 -0.006 0.000 0.208 146 K C 1.837 178.543 176.600 0.178 0.000 1.048 146 K CA 1.375 57.679 56.287 0.029 0.000 0.928 146 K CB -0.093 32.419 32.500 0.020 0.000 0.713 146 K HN 0.203 nan 8.250 nan 0.000 0.442 147 W N 1.741 122.932 121.300 -0.181 0.000 2.436 147 W HA -0.050 4.607 4.660 -0.006 0.000 0.284 147 W C 1.728 178.235 176.519 -0.019 0.000 1.225 147 W CA 0.578 57.807 57.345 -0.193 0.000 1.271 147 W CB -0.534 28.601 29.460 -0.541 0.000 1.114 147 W HN 0.192 nan 8.180 nan 0.000 0.559 148 E N -0.157 120.177 120.200 0.223 0.000 2.110 148 E HA -0.144 4.203 4.350 -0.006 0.000 0.193 148 E C 2.311 178.992 176.600 0.136 0.000 0.988 148 E CA 1.437 57.969 56.400 0.220 0.000 0.804 148 E CB -0.413 29.395 29.700 0.180 0.000 0.745 148 E HN 0.126 nan 8.360 nan 0.000 0.458 149 A N 1.241 124.119 122.820 0.097 0.000 1.930 149 A HA -0.015 4.302 4.320 -0.006 0.000 0.217 149 A C 2.219 179.836 177.584 0.056 0.000 1.175 149 A CA 1.466 53.541 52.037 0.062 0.000 0.627 149 A CB -0.285 18.741 19.000 0.042 0.000 0.815 149 A HN 0.256 nan 8.150 nan 0.000 0.443 150 A N -1.464 121.395 122.820 0.065 0.000 2.307 150 A HA 0.366 4.682 4.320 -0.006 0.000 0.218 150 A C 0.985 178.584 177.584 0.025 0.000 1.228 150 A CA 0.191 52.245 52.037 0.028 0.000 0.857 150 A CB -0.384 18.617 19.000 0.003 0.000 0.897 150 A HN 0.459 nan 8.150 nan 0.000 0.495 151 R N -1.467 119.074 120.500 0.068 0.000 3.405 151 R HA -0.171 4.166 4.340 -0.006 0.000 0.258 151 R C 0.722 177.063 176.300 0.069 0.000 1.030 151 R CA 0.434 56.581 56.100 0.078 0.000 0.691 151 R CB -2.298 28.027 30.300 0.041 0.000 1.093 151 R HN 0.348 nan 8.270 nan 0.000 0.448 152 V N -0.529 119.443 119.914 0.097 0.000 2.343 152 V HA -0.301 3.816 4.120 -0.006 0.000 0.247 152 V C 2.611 178.796 176.094 0.151 0.000 1.051 152 V CA 2.313 64.633 62.300 0.034 0.000 1.036 152 V CB -0.467 31.249 31.823 -0.178 0.000 0.654 152 V HN 0.697 nan 8.190 nan 0.000 0.451 153 A N -0.108 122.891 122.820 0.299 0.000 1.933 153 A HA -0.237 4.079 4.320 -0.006 0.000 0.218 153 A C 2.113 179.678 177.584 -0.031 0.000 1.175 153 A CA 1.980 54.027 52.037 0.018 0.000 0.628 153 A CB -0.450 18.427 19.000 -0.206 0.000 0.814 153 A HN 0.555 nan 8.150 nan 0.000 0.444 154 E N -0.087 120.120 120.200 0.013 0.000 2.150 154 E HA -0.142 4.205 4.350 -0.006 0.000 0.193 154 E C 2.228 178.829 176.600 0.002 0.000 0.985 154 E CA 1.340 57.739 56.400 -0.001 0.000 0.814 154 E CB -0.204 29.503 29.700 0.011 0.000 0.752 154 E HN 0.758 nan 8.360 nan 0.000 0.466 155 Q N -0.190 119.610 119.800 -0.000 0.000 2.123 155 Q HA -0.028 4.308 4.340 -0.006 0.000 0.199 155 Q C 2.203 178.210 176.000 0.012 0.000 0.966 155 Q CA 0.726 56.524 55.803 -0.008 0.000 0.845 155 Q CB -0.013 28.697 28.738 -0.048 0.000 0.907 155 Q HN 0.287 nan 8.270 nan 0.000 0.439 156 L N 0.387 121.608 121.223 -0.004 0.000 2.027 156 L HA -0.193 4.143 4.340 -0.006 0.000 0.206 156 L C 2.715 179.635 176.870 0.084 0.000 1.074 156 L CA 1.194 56.052 54.840 0.031 0.000 0.745 156 L CB -0.337 41.717 42.059 -0.008 0.000 0.898 156 L HN 0.189 nan 8.230 nan 0.000 0.433 157 R N 0.228 120.737 120.500 0.015 0.000 2.096 157 R HA -0.241 4.096 4.340 -0.006 0.000 0.240 157 R C 2.244 178.564 176.300 0.032 0.000 1.139 157 R CA 1.787 57.889 56.100 0.005 0.000 0.952 157 R CB -0.328 29.953 30.300 -0.032 0.000 0.854 157 R HN 0.364 nan 8.270 nan 0.000 0.436 158 A N -0.090 122.757 122.820 0.044 0.000 1.902 158 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 158 A C 2.052 179.687 177.584 0.084 0.000 1.181 158 A CA 1.445 53.512 52.037 0.050 0.000 0.623 158 A CB -0.895 18.132 19.000 0.044 0.000 0.818 158 A HN 0.678 nan 8.150 nan 0.000 0.443 159 Y N 0.382 120.685 120.300 0.005 0.000 2.163 159 Y HA -0.116 4.430 4.550 -0.006 0.000 0.288 159 Y C 1.916 177.856 175.900 0.067 0.000 1.136 159 Y CA 1.871 59.990 58.100 0.032 0.000 1.147 159 Y CB -0.343 38.117 38.460 0.001 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.509 160 L N 0.186 121.423 121.223 0.023 0.000 2.046 160 L HA -0.187 4.149 4.340 -0.006 0.000 0.208 160 L C 2.271 179.092 176.870 -0.083 0.000 1.077 160 L CA 1.814 56.627 54.840 -0.044 0.000 0.747 160 L CB -0.480 41.639 42.059 0.099 0.000 0.896 160 L HN 0.281 nan 8.230 nan 0.000 0.432 161 E N -0.575 119.598 120.200 -0.045 0.000 2.285 161 E HA -0.042 4.304 4.350 -0.006 0.000 0.194 161 E C 1.750 178.319 176.600 -0.052 0.000 0.997 161 E CA 0.664 57.040 56.400 -0.041 0.000 0.845 161 E CB 0.102 29.788 29.700 -0.023 0.000 0.782 161 E HN 0.560 nan 8.360 nan 0.000 0.491 162 G N 0.787 109.548 108.800 -0.065 0.000 2.529 162 G HA2 0.041 3.998 3.960 -0.006 0.000 0.220 162 G HA3 0.041 3.998 3.960 -0.006 0.000 0.220 162 G C 1.295 176.159 174.900 -0.060 0.000 1.976 162 G CA -0.337 44.736 45.100 -0.045 0.000 0.789 162 G HN -0.032 nan 8.290 nan 0.000 0.695 163 L N 0.276 121.473 121.223 -0.042 0.000 2.012 163 L HA -0.160 4.177 4.340 -0.006 0.000 0.210 163 L C 3.015 179.878 176.870 -0.011 0.000 1.073 163 L CA 1.299 56.186 54.840 0.078 0.000 0.748 163 L CB -0.554 41.619 42.059 0.191 0.000 0.891 163 L HN 0.468 nan 8.230 nan 0.000 0.431 164 c N -0.551 117.760 118.600 -0.481 0.000 2.398 164 c HA -0.172 4.394 4.570 -0.006 0.000 0.276 164 c C 2.807 176.866 174.090 -0.052 0.000 1.222 164 c CA 1.126 57.241 56.329 -0.357 0.000 1.746 164 c CB -0.492 41.685 42.510 -0.554 0.000 2.039 164 c HN 0.372 nan 8.230 nan 0.000 0.470 165 V N 0.558 120.423 119.914 -0.081 0.000 2.323 165 V HA -0.164 3.953 4.120 -0.006 0.000 0.244 165 V C 2.363 178.418 176.094 -0.065 0.000 1.041 165 V CA 2.399 64.673 62.300 -0.043 0.000 1.025 165 V CB -0.744 31.050 31.823 -0.047 0.000 0.656 165 V HN 0.603 nan 8.190 nan 0.000 0.451 166 E N -0.980 119.173 120.200 -0.080 0.000 2.058 166 E HA -0.270 4.077 4.350 -0.006 0.000 0.194 166 E C 2.015 178.440 176.600 -0.293 0.000 0.997 166 E CA 1.991 58.285 56.400 -0.177 0.000 0.801 166 E CB -0.253 29.335 29.700 -0.188 0.000 0.746 166 E HN 0.707 nan 8.360 nan 0.000 0.450 167 W N 0.635 121.791 121.300 -0.241 0.000 2.418 167 W HA -0.058 4.598 4.660 -0.005 0.000 0.292 167 W C 2.156 178.219 176.519 -0.761 0.000 1.213 167 W CA 0.151 57.205 57.345 -0.485 0.000 1.283 167 W CB -0.511 28.748 29.460 -0.335 0.000 1.119 167 W HN 0.102 nan 8.180 nan 0.000 0.542 168 L N 1.297 122.426 121.223 -0.158 0.000 2.043 168 L HA -0.220 4.117 4.340 -0.006 0.000 0.212 168 L C 2.223 178.992 176.870 -0.169 0.000 1.075 168 L CA 1.967 56.757 54.840 -0.083 0.000 0.752 168 L CB -0.834 41.256 42.059 0.051 0.000 0.891 168 L HN -0.044 nan 8.230 nan 0.000 0.432 169 R N -1.008 119.382 120.500 -0.185 0.000 2.075 169 R HA -0.135 4.201 4.340 -0.006 0.000 0.232 169 R C 2.479 178.638 176.300 -0.235 0.000 1.126 169 R CA 1.501 57.489 56.100 -0.186 0.000 0.963 169 R CB -0.436 29.768 30.300 -0.160 0.000 0.858 169 R HN 0.403 nan 8.270 nan 0.000 0.435 170 R N 0.036 120.343 120.500 -0.323 0.000 2.081 170 R HA -0.172 4.164 4.340 -0.006 0.000 0.235 170 R C 1.621 177.817 176.300 -0.174 0.000 1.131 170 R CA 1.549 57.464 56.100 -0.308 0.000 0.960 170 R CB -0.188 29.822 30.300 -0.484 0.000 0.856 170 R HN 0.200 nan 8.270 nan 0.000 0.436 171 Y N 1.002 121.191 120.300 -0.185 0.000 2.181 171 Y HA -0.139 4.408 4.550 -0.006 0.000 0.288 171 Y C 2.213 177.747 175.900 -0.609 0.000 1.146 171 Y CA 0.773 58.645 58.100 -0.380 0.000 1.164 171 Y CB -0.735 37.466 38.460 -0.432 0.000 0.982 171 Y HN 0.040 nan 8.280 nan 0.000 0.515 172 L N -0.339 120.700 121.223 -0.307 0.000 2.083 172 L HA -0.210 4.126 4.340 -0.006 0.000 0.209 172 L C 2.468 179.150 176.870 -0.313 0.000 1.083 172 L CA 1.776 56.385 54.840 -0.384 0.000 0.752 172 L CB -0.391 41.447 42.059 -0.368 0.000 0.899 172 L HN 0.137 nan 8.230 nan 0.000 0.433 173 E N 0.426 120.488 120.200 -0.229 0.000 2.051 173 E HA -0.164 4.183 4.350 -0.006 0.000 0.189 173 E C 1.938 178.449 176.600 -0.149 0.000 0.979 173 E CA 1.197 57.498 56.400 -0.165 0.000 0.803 173 E CB -0.043 29.578 29.700 -0.133 0.000 0.761 173 E HN 0.270 nan 8.360 nan 0.000 0.451 174 N N -0.088 118.529 118.700 -0.139 0.000 2.166 174 N HA -0.075 4.661 4.740 -0.006 0.000 0.186 174 N C 1.265 176.708 175.510 -0.111 0.000 1.019 174 N CA 1.529 54.545 53.050 -0.057 0.000 0.856 174 N CB -0.451 38.083 38.487 0.077 0.000 0.993 174 N HN 0.285 nan 8.380 nan 0.000 0.426 175 G N 0.716 109.257 108.800 -0.432 0.000 3.707 175 G HA2 0.012 3.968 3.960 -0.006 0.000 0.286 175 G HA3 0.012 3.968 3.960 -0.006 0.000 0.286 175 G C 1.192 175.864 174.900 -0.380 0.000 1.112 175 G CA -0.243 44.481 45.100 -0.627 0.000 0.861 175 G HN 0.367 nan 8.290 nan 0.000 0.534 176 K N 0.542 120.801 120.400 -0.235 0.000 2.152 176 K HA -0.107 4.210 4.320 -0.006 0.000 0.206 176 K C 1.495 178.045 176.600 -0.084 0.000 1.048 176 K CA 1.412 57.605 56.287 -0.158 0.000 0.933 176 K CB -0.147 32.286 32.500 -0.112 0.000 0.721 176 K HN 0.327 nan 8.250 nan 0.000 0.447 177 E N 0.548 120.716 120.200 -0.053 0.000 2.265 177 E HA -0.126 4.221 4.350 -0.006 0.000 0.196 177 E C 1.632 178.226 176.600 -0.010 0.000 0.996 177 E CA 1.779 58.171 56.400 -0.013 0.000 0.832 177 E CB 0.055 29.760 29.700 0.008 0.000 0.756 177 E HN 0.735 nan 8.360 nan 0.000 0.491 178 T N -1.833 112.700 114.554 -0.035 0.000 3.114 178 T HA 0.111 4.458 4.350 -0.006 0.000 0.240 178 T C 1.974 176.630 174.700 -0.073 0.000 0.983 178 T CA -0.290 61.777 62.100 -0.056 0.000 1.151 178 T CB -0.407 68.451 68.868 -0.016 0.000 0.974 178 T HN -0.020 nan 8.240 nan 0.000 0.442 179 L N 0.943 122.110 121.223 -0.094 0.000 2.131 179 L HA 0.035 4.372 4.340 -0.006 0.000 0.210 179 L C 2.380 179.320 176.870 0.117 0.000 1.092 179 L CA 1.286 56.118 54.840 -0.012 0.000 0.759 179 L CB -0.604 41.312 42.059 -0.238 0.000 0.903 179 L HN 0.342 nan 8.230 nan 0.000 0.435 180 Q N -0.191 119.631 119.800 0.037 0.000 2.201 180 Q HA 0.147 4.484 4.340 -0.006 0.000 0.217 180 Q C 0.171 176.253 176.000 0.137 0.000 0.860 180 Q CA -0.094 55.778 55.803 0.114 0.000 0.984 180 Q CB 0.613 29.363 28.738 0.019 0.000 1.095 180 Q HN 0.254 nan 8.270 nan 0.000 0.477 181 R N 0.997 121.589 120.500 0.153 0.000 2.360 181 R HA 0.534 4.871 4.340 -0.006 0.000 0.318 181 R C -1.292 175.169 176.300 0.268 0.000 0.950 181 R CA -0.225 55.968 56.100 0.154 0.000 0.837 181 R CB 1.124 31.477 30.300 0.089 0.000 1.165 181 R HN 0.044 nan 8.270 nan 0.000 0.458 182 A N 4.498 127.475 122.820 0.262 0.000 2.269 182 A HA 0.259 4.576 4.320 -0.006 0.000 0.302 182 A C -0.872 176.914 177.584 0.336 0.000 1.266 182 A CA -0.645 51.602 52.037 0.350 0.000 0.894 182 A CB 0.492 19.640 19.000 0.246 0.000 1.147 182 A HN 0.715 nan 8.150 nan 0.000 0.537 183 D N 5.226 125.871 120.400 0.409 0.000 2.280 183 D HA 0.348 4.985 4.640 -0.006 0.000 0.243 183 D C -2.400 174.057 176.300 0.262 0.000 1.129 183 D CA -1.073 53.099 54.000 0.288 0.000 0.848 183 D CB 1.407 42.355 40.800 0.246 0.000 1.107 183 D HN 0.328 nan 8.370 nan 0.000 0.471 184 P HA 0.153 nan 4.420 nan 0.000 0.272 184 P C -2.577 174.750 177.300 0.045 0.000 1.223 184 P CA -1.274 61.887 63.100 0.102 0.000 0.784 184 P CB 0.017 31.788 31.700 0.118 0.000 0.923 185 P HA 0.176 nan 4.420 nan 0.000 0.271 185 P C -0.473 176.903 177.300 0.127 0.000 1.216 185 P CA 0.077 63.244 63.100 0.111 0.000 0.776 185 P CB 0.626 32.289 31.700 -0.062 0.000 0.881 186 K N 1.349 121.858 120.400 0.181 0.000 2.201 186 K HA 0.444 4.760 4.320 -0.006 0.000 0.278 186 K C 0.487 177.219 176.600 0.219 0.000 1.027 186 K CA -0.281 56.103 56.287 0.161 0.000 0.909 186 K CB 0.732 33.315 32.500 0.138 0.000 1.062 186 K HN 0.506 nan 8.250 nan 0.000 0.465 187 T N 0.022 114.696 114.554 0.201 0.000 2.907 187 T HA 0.537 4.884 4.350 -0.006 0.000 0.292 187 T C -0.726 174.164 174.700 0.317 0.000 1.043 187 T CA -0.951 61.291 62.100 0.237 0.000 1.003 187 T CB 1.477 70.417 68.868 0.120 0.000 1.084 187 T HN 0.810 nan 8.240 nan 0.000 0.483 188 H N -0.968 118.215 119.070 0.189 0.000 2.967 188 H HA 0.664 5.216 4.556 -0.005 0.000 0.318 188 H C -2.182 173.316 175.328 0.283 0.000 1.375 188 H CA -1.032 55.123 56.048 0.179 0.000 1.132 188 H CB 1.081 30.914 29.762 0.117 0.000 1.848 188 H HN 0.589 nan 8.280 nan 0.000 0.524 189 V N 2.140 122.210 119.914 0.259 0.000 2.444 189 V HA 0.376 4.492 4.120 -0.006 0.000 0.294 189 V C 0.300 176.613 176.094 0.365 0.000 1.022 189 V CA -0.220 62.260 62.300 0.300 0.000 0.850 189 V CB 1.491 33.552 31.823 0.396 0.000 0.992 189 V HN 1.047 nan 8.190 nan 0.000 0.426 190 T N 1.035 115.747 114.554 0.263 0.000 2.944 190 T HA 0.583 4.930 4.350 -0.006 0.000 0.284 190 T C -0.622 173.984 174.700 -0.157 0.000 1.010 190 T CA -0.607 61.557 62.100 0.106 0.000 1.025 190 T CB 1.839 70.746 68.868 0.065 0.000 1.079 190 T HN 0.723 nan 8.240 nan 0.000 0.516 191 H N 0.642 119.383 119.070 -0.549 0.000 2.782 191 H HA 0.357 4.910 4.556 -0.004 0.000 0.347 191 H C -1.647 173.256 175.328 -0.708 0.000 1.038 191 H CA -0.510 55.073 56.048 -0.776 0.000 1.255 191 H CB 1.300 30.206 29.762 -1.425 0.000 1.623 191 H HN 0.933 nan 8.280 nan 0.000 0.525 192 H N 5.060 123.789 119.070 -0.567 0.000 2.924 192 H HA 0.262 4.814 4.556 -0.005 0.000 0.333 192 H C -2.458 172.593 175.328 -0.462 0.000 0.979 192 H CA -1.786 54.050 56.048 -0.352 0.000 1.326 192 H CB 1.997 31.631 29.762 -0.213 0.000 1.600 192 H HN 0.461 nan 8.280 nan 0.000 0.520 193 P HA -0.100 nan 4.420 nan 0.000 0.266 193 P C 0.396 177.607 177.300 -0.148 0.000 1.195 193 P CA 0.118 63.097 63.100 -0.202 0.000 0.768 193 P CB 1.399 33.050 31.700 -0.083 0.000 0.838 194 V N 1.488 121.309 119.914 -0.155 0.000 3.379 194 V HA 0.096 4.213 4.120 -0.006 0.000 0.249 194 V C 0.603 176.643 176.094 -0.091 0.000 1.184 194 V CA 1.805 64.035 62.300 -0.116 0.000 1.106 194 V CB 0.243 31.995 31.823 -0.118 0.000 0.826 194 V HN 0.834 nan 8.190 nan 0.000 0.465 195 S N -2.162 113.478 115.700 -0.100 0.000 2.757 195 S HA 0.329 4.796 4.470 -0.006 0.000 0.285 195 S C 0.068 174.564 174.600 -0.174 0.000 1.196 195 S CA -0.001 58.138 58.200 -0.102 0.000 0.856 195 S CB 0.883 64.052 63.200 -0.052 0.000 1.212 195 S HN 0.044 nan 8.310 nan 0.000 0.516 196 D N 0.459 120.669 120.400 -0.316 0.000 2.218 196 D HA -0.007 4.630 4.640 -0.006 0.000 0.204 196 D C 1.052 177.024 176.300 -0.546 0.000 0.976 196 D CA 1.506 55.185 54.000 -0.534 0.000 0.853 196 D CB -0.203 40.055 40.800 -0.904 0.000 0.939 196 D HN 0.645 nan 8.370 nan 0.000 0.481 197 H N -0.979 118.076 119.070 -0.025 0.000 2.986 197 H HA 0.366 4.919 4.556 -0.006 0.000 0.267 197 H C 0.153 175.455 175.328 -0.043 0.000 1.072 197 H CA 0.030 56.064 56.048 -0.022 0.000 1.202 197 H CB 1.458 31.210 29.762 -0.016 0.000 1.535 197 H HN 0.137 nan 8.280 nan 0.000 0.522 198 E N 0.740 120.936 120.200 -0.007 0.000 2.343 198 E HA 0.725 5.072 4.350 -0.006 0.000 0.270 198 E C -1.049 175.454 176.600 -0.162 0.000 0.895 198 E CA -0.926 55.430 56.400 -0.073 0.000 0.767 198 E CB 3.210 32.872 29.700 -0.063 0.000 1.248 198 E HN 0.205 nan 8.360 nan 0.000 0.440 199 A N 1.160 123.829 122.820 -0.252 0.000 2.539 199 A HA 0.636 4.953 4.320 -0.006 0.000 0.296 199 A C -0.818 176.482 177.584 -0.473 0.000 1.073 199 A CA -0.682 51.097 52.037 -0.429 0.000 0.700 199 A CB 1.833 20.439 19.000 -0.657 0.000 1.296 199 A HN 0.430 nan 8.150 nan 0.000 0.405 200 T N 2.242 116.501 114.554 -0.492 0.000 2.744 200 T HA 0.519 4.865 4.350 -0.006 0.000 0.291 200 T C -0.272 174.114 174.700 -0.523 0.000 0.957 200 T CA 0.056 61.897 62.100 -0.431 0.000 1.002 200 T CB 0.062 68.763 68.868 -0.280 0.000 0.919 200 T HN 0.407 nan 8.240 nan 0.000 0.468 201 L N 3.772 124.664 121.223 -0.551 0.000 2.282 201 L HA 0.577 4.914 4.340 -0.006 0.000 0.288 201 L C 0.491 177.223 176.870 -0.230 0.000 1.033 201 L CA -0.730 53.839 54.840 -0.453 0.000 0.807 201 L CB 1.220 42.857 42.059 -0.703 0.000 1.209 201 L HN 0.420 nan 8.230 nan 0.000 0.423 202 R N 2.766 123.269 120.500 0.004 0.000 2.393 202 R HA 0.421 4.758 4.340 -0.006 0.000 0.315 202 R C -1.315 175.121 176.300 0.227 0.000 0.952 202 R CA -0.457 55.673 56.100 0.051 0.000 0.842 202 R CB 1.577 31.709 30.300 -0.280 0.000 1.163 202 R HN 0.705 nan 8.270 nan 0.000 0.450 203 c N 6.550 125.334 118.600 0.307 0.000 2.265 203 c HA 0.525 5.091 4.570 -0.006 0.000 0.332 203 c C -0.948 173.137 174.090 -0.009 0.000 1.248 203 c CA -0.600 55.779 56.329 0.084 0.000 1.727 203 c CB -0.596 41.741 42.510 -0.288 0.000 2.348 203 c HN 0.891 nan 8.230 nan 0.000 0.519 204 W N 4.305 125.555 121.300 -0.083 0.000 2.520 204 W HA 0.621 5.278 4.660 -0.005 0.000 0.323 204 W C -0.054 176.505 176.519 0.067 0.000 1.062 204 W CA -0.354 56.988 57.345 -0.005 0.000 1.215 204 W CB 1.567 30.860 29.460 -0.278 0.000 1.340 204 W HN 0.894 nan 8.180 nan 0.000 0.516 205 A N 4.689 127.774 122.820 0.443 0.000 2.335 205 A HA 0.868 5.184 4.320 -0.006 0.000 0.304 205 A C -1.457 176.499 177.584 0.620 0.000 1.118 205 A CA -0.575 51.706 52.037 0.406 0.000 0.757 205 A CB 0.613 19.723 19.000 0.184 0.000 1.188 205 A HN 0.672 nan 8.150 nan 0.000 0.460 206 L N 1.312 122.837 121.223 0.502 0.000 2.354 206 L HA 0.745 5.082 4.340 -0.006 0.000 0.264 206 L C 1.160 178.186 176.870 0.261 0.000 1.008 206 L CA -0.223 54.832 54.840 0.359 0.000 0.819 206 L CB 2.154 44.373 42.059 0.268 0.000 1.339 206 L HN 1.273 nan 8.230 nan 0.000 0.420 207 G N 1.467 110.313 108.800 0.076 0.000 2.143 207 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.248 207 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.248 207 G C -0.218 174.740 174.900 0.097 0.000 0.991 207 G CA 0.511 45.640 45.100 0.048 0.000 0.689 207 G HN 0.558 nan 8.290 nan 0.000 0.522 208 F N -1.152 118.857 119.950 0.099 0.000 2.403 208 F HA 0.854 5.377 4.527 -0.007 0.000 0.326 208 F C -0.161 175.829 175.800 0.317 0.000 1.081 208 F CA -2.473 55.547 58.000 0.035 0.000 1.041 208 F CB 1.090 39.886 39.000 -0.340 0.000 1.234 208 F HN 0.184 nan 8.300 nan 0.000 0.503 209 Y N 2.962 123.545 120.300 0.472 0.000 2.436 209 Y HA 0.453 5.000 4.550 -0.006 0.000 0.327 209 Y C -2.909 173.333 175.900 0.569 0.000 1.138 209 Y CA -2.341 56.075 58.100 0.527 0.000 1.042 209 Y CB 2.276 40.941 38.460 0.343 0.000 1.302 209 Y HN 0.537 nan 8.280 nan 0.000 0.439 210 P HA 0.192 nan 4.420 nan 0.000 0.286 210 P C -0.051 177.246 177.300 -0.006 0.000 1.293 210 P CA 0.434 63.139 63.100 -0.658 0.000 0.770 210 P CB 0.978 32.343 31.700 -0.558 0.000 1.206 211 A N -0.765 121.826 122.820 -0.382 0.000 1.972 211 A HA -0.133 4.184 4.320 -0.006 0.000 0.219 211 A C 1.154 178.723 177.584 -0.024 0.000 1.169 211 A CA 1.165 52.909 52.037 -0.489 0.000 0.635 211 A CB -1.220 17.044 19.000 -1.227 0.000 0.810 211 A HN 0.619 nan 8.150 nan 0.000 0.446 212 E N -0.027 120.113 120.200 -0.099 0.000 2.493 212 E HA 0.357 4.704 4.350 -0.006 0.000 0.255 212 E C -0.517 176.055 176.600 -0.047 0.000 0.999 212 E CA 0.451 56.794 56.400 -0.094 0.000 0.934 212 E CB -0.107 29.503 29.700 -0.150 0.000 0.940 212 E HN 0.428 nan 8.360 nan 0.000 0.473 213 I N 3.053 123.579 120.570 -0.074 0.000 2.908 213 I HA 0.341 4.507 4.170 -0.006 0.000 0.300 213 I C -1.374 174.671 176.117 -0.119 0.000 1.385 213 I CA -0.409 60.815 61.300 -0.127 0.000 1.004 213 I CB 2.294 40.053 38.000 -0.401 0.000 1.309 213 I HN 0.456 nan 8.210 nan 0.000 0.449 214 T N 6.714 121.200 114.554 -0.112 0.000 2.809 214 T HA 0.574 4.921 4.350 -0.006 0.000 0.284 214 T C -0.821 173.825 174.700 -0.090 0.000 0.992 214 T CA -0.381 61.668 62.100 -0.086 0.000 0.957 214 T CB 1.057 69.886 68.868 -0.065 0.000 0.942 214 T HN 0.276 nan 8.240 nan 0.000 0.439 215 L N 4.144 125.316 121.223 -0.084 0.000 2.349 215 L HA 0.654 4.991 4.340 -0.006 0.000 0.278 215 L C 0.086 176.916 176.870 -0.068 0.000 0.996 215 L CA -0.705 54.075 54.840 -0.099 0.000 0.825 215 L CB 1.876 43.871 42.059 -0.107 0.000 1.243 215 L HN 0.761 nan 8.230 nan 0.000 0.412 216 T N -2.071 112.439 114.554 -0.073 0.000 2.906 216 T HA 0.545 4.892 4.350 -0.006 0.000 0.295 216 T C -1.174 173.520 174.700 -0.010 0.000 1.061 216 T CA -0.755 61.354 62.100 0.016 0.000 1.000 216 T CB 1.579 70.479 68.868 0.053 0.000 1.103 216 T HN 0.346 nan 8.240 nan 0.000 0.486 217 W N 0.897 122.286 121.300 0.150 0.000 2.551 217 W HA 0.577 5.232 4.660 -0.007 0.000 0.330 217 W C 0.173 176.813 176.519 0.202 0.000 1.063 217 W CA -0.612 56.851 57.345 0.197 0.000 1.222 217 W CB 1.778 31.354 29.460 0.193 0.000 1.349 217 W HN 0.578 nan 8.180 nan 0.000 0.536 218 Q N 2.611 122.732 119.800 0.536 0.000 2.365 218 Q HA 0.448 4.784 4.340 -0.006 0.000 0.269 218 Q C -0.712 175.364 176.000 0.127 0.000 1.061 218 Q CA -1.265 54.716 55.803 0.297 0.000 0.816 218 Q CB 2.937 31.845 28.738 0.284 0.000 1.325 218 Q HN 0.393 nan 8.270 nan 0.000 0.446 219 R N 2.472 122.906 120.500 -0.110 0.000 2.360 219 R HA 0.145 4.482 4.340 -0.006 0.000 0.318 219 R C -0.967 175.212 176.300 -0.203 0.000 0.950 219 R CA -0.109 55.710 56.100 -0.468 0.000 0.837 219 R CB 0.555 30.465 30.300 -0.649 0.000 1.165 219 R HN 0.665 nan 8.270 nan 0.000 0.458 220 D N 3.654 123.958 120.400 -0.160 0.000 2.837 220 D HA -0.193 4.444 4.640 -0.006 0.000 0.230 220 D C 0.644 176.935 176.300 -0.015 0.000 1.152 220 D CA 1.688 55.651 54.000 -0.061 0.000 0.736 220 D CB -1.215 39.550 40.800 -0.058 0.000 1.084 220 D HN 1.088 nan 8.370 nan 0.000 0.429 221 G N 0.132 108.943 108.800 0.019 0.000 2.143 221 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.249 221 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.249 221 G C 0.001 174.904 174.900 0.006 0.000 0.981 221 G CA 0.760 45.882 45.100 0.036 0.000 0.665 221 G HN 0.808 nan 8.290 nan 0.000 0.528 222 E N 0.481 120.683 120.200 0.003 0.000 2.238 222 E HA 0.575 4.922 4.350 -0.006 0.000 0.267 222 E C -0.883 175.733 176.600 0.027 0.000 0.887 222 E CA -1.158 55.242 56.400 0.000 0.000 0.769 222 E CB 1.549 31.245 29.700 -0.006 0.000 1.187 222 E HN 0.029 nan 8.360 nan 0.000 0.416 223 D N 2.537 122.951 120.400 0.024 0.000 2.449 223 D HA -0.014 4.622 4.640 -0.006 0.000 0.236 223 D C -0.008 176.341 176.300 0.082 0.000 1.149 223 D CA 0.391 54.424 54.000 0.056 0.000 0.878 223 D CB 0.803 41.619 40.800 0.027 0.000 1.198 223 D HN 0.420 nan 8.370 nan 0.000 0.446 224 Q N 1.269 121.150 119.800 0.135 0.000 2.354 224 Q HA 0.112 4.448 4.340 -0.006 0.000 0.372 224 Q C 0.900 176.975 176.000 0.125 0.000 0.923 224 Q CA -0.167 55.723 55.803 0.145 0.000 1.123 224 Q CB 0.543 29.419 28.738 0.229 0.000 1.298 224 Q HN 0.404 nan 8.270 nan 0.000 0.419 225 T N 0.276 114.882 114.554 0.086 0.000 2.652 225 T HA -0.165 4.182 4.350 -0.006 0.000 0.267 225 T C 1.617 176.351 174.700 0.056 0.000 1.039 225 T CA 1.202 63.342 62.100 0.066 0.000 1.153 225 T CB 0.237 69.129 68.868 0.040 0.000 0.863 225 T HN 0.247 nan 8.240 nan 0.000 0.428 226 Q N 0.880 120.708 119.800 0.047 0.000 2.224 226 Q HA -0.029 4.307 4.340 -0.006 0.000 0.203 226 Q C 1.587 177.611 176.000 0.040 0.000 0.970 226 Q CA 1.022 56.846 55.803 0.036 0.000 0.865 226 Q CB -0.190 28.564 28.738 0.028 0.000 0.922 226 Q HN 0.597 nan 8.270 nan 0.000 0.445 227 D N -0.268 120.165 120.400 0.055 0.000 2.360 227 D HA 0.026 4.663 4.640 -0.006 0.000 0.210 227 D C -0.177 176.152 176.300 0.049 0.000 1.047 227 D CA 0.203 54.230 54.000 0.045 0.000 0.854 227 D CB 0.698 41.528 40.800 0.049 0.000 0.936 227 D HN 0.048 nan 8.370 nan 0.000 0.514 228 T N 1.428 116.034 114.554 0.088 0.000 2.749 228 T HA 0.082 4.429 4.350 -0.006 0.000 0.295 228 T C 0.178 174.938 174.700 0.099 0.000 0.936 228 T CA -0.222 61.955 62.100 0.129 0.000 1.060 228 T CB 1.797 70.794 68.868 0.216 0.000 0.904 228 T HN -0.010 nan 8.240 nan 0.000 0.500 229 E N 3.397 123.666 120.200 0.116 0.000 2.180 229 E HA 0.249 4.596 4.350 -0.006 0.000 0.283 229 E C -1.091 175.548 176.600 0.064 0.000 1.061 229 E CA -0.629 55.833 56.400 0.103 0.000 0.861 229 E CB 0.365 30.172 29.700 0.177 0.000 1.056 229 E HN 0.264 nan 8.360 nan 0.000 0.407 230 L N 6.052 127.233 121.223 -0.069 0.000 2.325 230 L HA 0.323 4.659 4.340 -0.006 0.000 0.281 230 L C -0.802 175.857 176.870 -0.351 0.000 1.004 230 L CA -0.686 54.052 54.840 -0.170 0.000 0.823 230 L CB 1.683 43.694 42.059 -0.079 0.000 1.236 230 L HN 0.377 nan 8.230 nan 0.000 0.415 231 V N 4.478 124.004 119.914 -0.646 0.000 2.686 231 V HA 0.285 4.402 4.120 -0.006 0.000 0.295 231 V C 0.295 176.165 176.094 -0.373 0.000 1.057 231 V CA -0.709 61.175 62.300 -0.693 0.000 1.012 231 V CB 1.566 32.538 31.823 -1.419 0.000 1.006 231 V HN 0.697 nan 8.190 nan 0.000 0.477 232 E N 2.420 122.472 120.200 -0.247 0.000 2.384 232 E HA 0.092 4.439 4.350 -0.006 0.000 0.266 232 E C -0.041 176.504 176.600 -0.090 0.000 1.012 232 E CA -0.068 56.251 56.400 -0.136 0.000 0.901 232 E CB 0.527 30.172 29.700 -0.092 0.000 0.967 232 E HN 0.664 nan 8.360 nan 0.000 0.435 233 T N 4.060 118.597 114.554 -0.028 0.000 2.934 233 T HA 0.055 4.402 4.350 -0.006 0.000 0.306 233 T C 0.493 175.260 174.700 0.113 0.000 1.042 233 T CA 0.318 62.464 62.100 0.076 0.000 1.145 233 T CB 0.142 69.064 68.868 0.089 0.000 0.982 233 T HN 0.425 nan 8.240 nan 0.000 0.544 234 R N 2.711 123.325 120.500 0.190 0.000 2.744 234 R HA 0.587 4.924 4.340 -0.006 0.000 0.279 234 R C -3.341 173.088 176.300 0.215 0.000 0.977 234 R CA -2.493 53.714 56.100 0.179 0.000 0.906 234 R CB 1.524 31.879 30.300 0.092 0.000 1.197 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.132 nan 4.420 nan 0.000 0.280 235 P C -0.037 177.160 177.300 -0.171 0.000 1.244 235 P CA -0.281 62.689 63.100 -0.218 0.000 0.784 235 P CB 1.711 33.314 31.700 -0.161 0.000 0.913 236 A N 3.040 125.702 122.820 -0.263 0.000 2.016 236 A HA 0.278 4.594 4.320 -0.006 0.000 0.217 236 A C 1.671 179.182 177.584 -0.121 0.000 1.162 236 A CA 1.529 53.481 52.037 -0.142 0.000 0.662 236 A CB -1.291 17.623 19.000 -0.142 0.000 0.812 236 A HN 0.697 nan 8.150 nan 0.000 0.450 237 G N -0.186 108.513 108.800 -0.169 0.000 2.201 237 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.212 237 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.212 237 G C 0.162 174.996 174.900 -0.110 0.000 0.994 237 G CA 0.679 45.709 45.100 -0.116 0.000 0.644 237 G HN 0.852 nan 8.290 nan 0.000 0.508 238 D N -0.232 120.092 120.400 -0.127 0.000 2.559 238 D HA 0.348 4.984 4.640 -0.006 0.000 0.234 238 D C 1.254 177.488 176.300 -0.111 0.000 1.226 238 D CA 0.318 54.260 54.000 -0.097 0.000 0.830 238 D CB -0.219 40.537 40.800 -0.073 0.000 1.028 238 D HN 1.106 nan 8.370 nan 0.000 0.492 239 R N -1.384 119.025 120.500 -0.152 0.000 3.415 239 R HA -0.236 4.101 4.340 -0.006 0.000 0.433 239 R C -0.330 175.855 176.300 -0.192 0.000 0.524 239 R CA 1.721 57.742 56.100 -0.132 0.000 1.484 239 R CB -2.957 27.285 30.300 -0.096 0.000 2.053 239 R HN 0.332 nan 8.270 nan 0.000 0.346 240 T N -1.340 113.068 114.554 -0.242 0.000 2.847 240 T HA 0.679 5.026 4.350 -0.006 0.000 0.279 240 T C 0.032 174.331 174.700 -0.668 0.000 0.984 240 T CA -0.373 61.582 62.100 -0.242 0.000 0.988 240 T CB 0.920 69.725 68.868 -0.106 0.000 1.040 240 T HN 0.208 nan 8.240 nan 0.000 0.528 241 F N -0.318 119.354 119.950 -0.464 0.000 2.611 241 F HA 0.574 5.097 4.527 -0.007 0.000 0.324 241 F C 0.340 175.541 175.800 -0.997 0.000 1.061 241 F CA -0.963 56.633 58.000 -0.674 0.000 0.954 241 F CB 2.460 41.052 39.000 -0.681 0.000 1.301 241 F HN 0.581 nan 8.300 nan 0.000 0.482 242 Q N 1.315 120.981 119.800 -0.223 0.000 2.397 242 Q HA 0.629 4.966 4.340 -0.006 0.000 0.275 242 Q C -1.433 174.770 176.000 0.338 0.000 1.090 242 Q CA -1.279 54.598 55.803 0.123 0.000 0.809 242 Q CB 3.794 32.661 28.738 0.215 0.000 1.362 242 Q HN 0.524 nan 8.270 nan 0.000 0.431 243 K N 1.625 122.298 120.400 0.456 0.000 2.562 243 K HA 0.490 4.806 4.320 -0.006 0.000 0.267 243 K C -1.934 174.751 176.600 0.140 0.000 0.938 243 K CA -0.592 55.821 56.287 0.211 0.000 0.840 243 K CB 1.968 34.610 32.500 0.238 0.000 1.390 243 K HN 0.756 nan 8.250 nan 0.000 0.428 244 W N 0.866 122.073 121.300 -0.156 0.000 3.029 244 W HA 0.829 5.485 4.660 -0.007 0.000 0.339 244 W C -1.870 174.535 176.519 -0.191 0.000 1.198 244 W CA -1.132 56.008 57.345 -0.342 0.000 1.148 244 W CB 1.343 30.232 29.460 -0.951 0.000 1.451 244 W HN 0.672 nan 8.180 nan 0.000 0.564 245 A N 1.220 124.239 122.820 0.332 0.000 2.398 245 A HA 0.848 5.164 4.320 -0.006 0.000 0.301 245 A C -1.420 176.551 177.584 0.645 0.000 1.041 245 A CA -0.557 51.714 52.037 0.390 0.000 0.711 245 A CB 1.304 20.437 19.000 0.222 0.000 1.240 245 A HN 1.261 nan 8.150 nan 0.000 0.420 246 A N 1.352 124.491 122.820 0.530 0.000 2.386 246 A HA 0.825 5.141 4.320 -0.006 0.000 0.311 246 A C -0.378 177.178 177.584 -0.047 0.000 1.068 246 A CA -0.300 51.871 52.037 0.223 0.000 0.743 246 A CB 1.308 20.374 19.000 0.109 0.000 1.258 246 A HN 2.107 nan 8.150 nan 0.000 0.429 247 V N -0.169 119.466 119.914 -0.464 0.000 2.823 247 V HA 0.818 4.935 4.120 -0.006 0.000 0.312 247 V C -0.445 175.352 176.094 -0.494 0.000 1.072 247 V CA -0.873 61.130 62.300 -0.494 0.000 0.937 247 V CB 1.427 32.810 31.823 -0.732 0.000 1.013 247 V HN 0.618 nan 8.190 nan 0.000 0.430 248 V N 4.185 123.890 119.914 -0.348 0.000 2.370 248 V HA 0.622 4.738 4.120 -0.006 0.000 0.279 248 V C 0.171 176.054 176.094 -0.351 0.000 1.029 248 V CA -0.187 61.920 62.300 -0.322 0.000 0.870 248 V CB 1.357 33.065 31.823 -0.193 0.000 0.984 248 V HN 1.042 nan 8.190 nan 0.000 0.451 249 V N 3.984 123.645 119.914 -0.422 0.000 2.715 249 V HA 0.749 4.866 4.120 -0.006 0.000 0.310 249 V C -2.781 173.202 176.094 -0.184 0.000 1.054 249 V CA -3.014 59.041 62.300 -0.408 0.000 0.928 249 V CB 1.923 33.284 31.823 -0.770 0.000 1.007 249 V HN 0.644 nan 8.190 nan 0.000 0.437 250 P HA 0.196 nan 4.420 nan 0.000 0.267 250 P C -0.018 177.293 177.300 0.018 0.000 1.205 250 P CA 0.411 63.515 63.100 0.006 0.000 0.765 250 P CB 0.477 32.207 31.700 0.050 0.000 0.828 251 S N 2.304 118.022 115.700 0.030 0.000 2.549 251 S HA 0.341 4.808 4.470 -0.006 0.000 0.286 251 S C 1.579 176.229 174.600 0.084 0.000 1.314 251 S CA 1.193 59.424 58.200 0.053 0.000 1.062 251 S CB -0.391 62.838 63.200 0.049 0.000 0.865 251 S HN 0.882 nan 8.310 nan 0.000 0.498 252 G N 3.100 111.964 108.800 0.107 0.000 2.234 252 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.235 252 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.235 252 G C 0.314 175.291 174.900 0.128 0.000 0.997 252 G CA 0.203 45.370 45.100 0.113 0.000 0.623 252 G HN 0.661 nan 8.290 nan 0.000 0.514 253 E N 0.141 120.426 120.200 0.142 0.000 2.465 253 E HA 0.276 4.622 4.350 -0.006 0.000 0.195 253 E C 1.615 178.388 176.600 0.288 0.000 1.028 253 E CA 0.011 56.526 56.400 0.192 0.000 0.899 253 E CB 0.213 30.037 29.700 0.208 0.000 1.032 253 E HN 0.528 nan 8.360 nan 0.000 0.468 254 E N 0.790 121.138 120.200 0.247 0.000 2.118 254 E HA -0.198 4.148 4.350 -0.006 0.000 0.195 254 E C 1.642 178.466 176.600 0.374 0.000 0.992 254 E CA 0.990 57.566 56.400 0.293 0.000 0.804 254 E CB 0.116 30.036 29.700 0.366 0.000 0.741 254 E HN 0.097 nan 8.360 nan 0.000 0.458 255 Q N -0.156 119.817 119.800 0.288 0.000 2.435 255 Q HA 0.012 4.349 4.340 -0.006 0.000 0.207 255 Q C 1.480 177.596 176.000 0.193 0.000 0.956 255 Q CA 0.648 56.587 55.803 0.225 0.000 0.917 255 Q CB 0.078 28.902 28.738 0.144 0.000 0.997 255 Q HN 0.265 nan 8.270 nan 0.000 0.497 256 R N -0.862 119.754 120.500 0.195 0.000 2.307 256 R HA 0.024 4.361 4.340 -0.006 0.000 0.199 256 R C -0.117 176.138 176.300 -0.075 0.000 1.000 256 R CA 0.217 56.339 56.100 0.037 0.000 1.023 256 R CB 0.275 30.552 30.300 -0.038 0.000 0.908 256 R HN 0.142 nan 8.270 nan 0.000 0.473 257 Y N 0.309 120.708 120.300 0.165 0.000 2.331 257 Y HA 0.206 4.753 4.550 -0.005 0.000 0.338 257 Y C 0.430 176.569 175.900 0.398 0.000 0.992 257 Y CA -0.648 57.606 58.100 0.256 0.000 1.121 257 Y CB 1.826 40.354 38.460 0.113 0.000 1.184 257 Y HN -0.116 nan 8.280 nan 0.000 0.469 258 T N -0.374 114.491 114.554 0.518 0.000 2.876 258 T HA 0.461 4.808 4.350 -0.006 0.000 0.289 258 T C -0.943 173.755 174.700 -0.002 0.000 1.014 258 T CA -0.867 61.372 62.100 0.231 0.000 0.986 258 T CB 1.204 70.055 68.868 -0.028 0.000 1.021 258 T HN 0.737 nan 8.240 nan 0.000 0.458 259 c N 4.221 122.486 118.600 -0.559 0.000 2.319 259 c HA 0.612 5.178 4.570 -0.006 0.000 0.335 259 c C -0.438 173.238 174.090 -0.690 0.000 1.274 259 c CA -0.362 55.396 56.329 -0.952 0.000 1.806 259 c CB -0.798 40.876 42.510 -1.392 0.000 2.329 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.241 123.142 119.070 -0.283 0.000 2.505 260 H HA 0.565 5.118 4.556 -0.006 0.000 0.338 260 H C -0.552 174.683 175.328 -0.155 0.000 1.057 260 H CA -0.252 55.702 56.048 -0.157 0.000 1.202 260 H CB 1.892 31.598 29.762 -0.093 0.000 1.466 260 H HN 0.615 nan 8.280 nan 0.000 0.499 261 V N 3.867 123.765 119.914 -0.027 0.000 2.531 261 V HA 0.358 4.474 4.120 -0.006 0.000 0.301 261 V C -1.155 174.925 176.094 -0.022 0.000 1.034 261 V CA -0.493 61.774 62.300 -0.055 0.000 0.865 261 V CB 1.967 33.732 31.823 -0.096 0.000 0.995 261 V HN 0.778 nan 8.190 nan 0.000 0.424 262 Q N 6.033 125.814 119.800 -0.031 0.000 2.333 262 Q HA 0.618 4.955 4.340 -0.006 0.000 0.267 262 Q C -1.180 174.818 176.000 -0.003 0.000 1.012 262 Q CA -0.577 55.216 55.803 -0.017 0.000 0.824 262 Q CB 2.199 30.917 28.738 -0.033 0.000 1.290 262 Q HN 0.904 nan 8.270 nan 0.000 0.449 263 H N 1.371 120.385 119.070 -0.092 0.000 3.086 263 H HA 0.034 4.586 4.556 -0.006 0.000 0.353 263 H C -0.092 175.213 175.328 -0.037 0.000 1.134 263 H CA -0.186 55.803 56.048 -0.098 0.000 1.248 263 H CB 1.979 31.656 29.762 -0.141 0.000 1.878 263 H HN 0.941 nan 8.280 nan 0.000 0.527 264 E N 2.625 122.544 120.200 -0.469 0.000 2.147 264 E HA -0.144 4.203 4.350 -0.006 0.000 0.199 264 E C 1.388 177.995 176.600 0.011 0.000 1.005 264 E CA 1.648 57.918 56.400 -0.217 0.000 0.810 264 E CB -0.205 29.331 29.700 -0.273 0.000 0.736 264 E HN 0.785 nan 8.360 nan 0.000 0.460 265 G N 0.435 109.383 108.800 0.247 0.000 2.848 265 G HA2 0.025 3.982 3.960 -0.006 0.000 0.208 265 G HA3 0.025 3.982 3.960 -0.006 0.000 0.208 265 G C 0.553 175.569 174.900 0.192 0.000 1.152 265 G CA -0.228 45.041 45.100 0.281 0.000 0.789 265 G HN 0.074 nan 8.290 nan 0.000 0.531 266 L N 0.555 121.875 121.223 0.163 0.000 2.292 266 L HA 0.249 4.586 4.340 -0.006 0.000 0.284 266 L C -1.080 175.830 176.870 0.066 0.000 1.065 266 L CA -1.911 52.990 54.840 0.102 0.000 0.806 266 L CB 1.956 44.066 42.059 0.086 0.000 1.175 266 L HN -0.075 nan 8.230 nan 0.000 0.431 267 P HA -0.187 nan 4.420 nan 0.000 0.216 267 P C -0.642 176.677 177.300 0.032 0.000 1.167 267 P CA 1.630 64.754 63.100 0.040 0.000 0.914 267 P CB 0.131 31.853 31.700 0.037 0.000 0.793 268 K N -3.065 117.354 120.400 0.031 0.000 2.512 268 K HA 0.503 4.819 4.320 -0.006 0.000 0.263 268 K C -3.148 173.468 176.600 0.027 0.000 0.966 268 K CA -2.568 53.733 56.287 0.025 0.000 0.851 268 K CB -0.101 32.412 32.500 0.021 0.000 1.395 268 K HN -0.261 nan 8.250 nan 0.000 0.440 269 P HA 0.039 nan 4.420 nan 0.000 0.266 269 P C -0.588 176.728 177.300 0.027 0.000 1.186 269 P CA 0.130 63.246 63.100 0.026 0.000 0.767 269 P CB 0.355 32.073 31.700 0.030 0.000 0.820 270 L N 1.927 123.159 121.223 0.015 0.000 2.322 270 L HA 0.444 4.781 4.340 -0.006 0.000 0.279 270 L C 0.534 177.381 176.870 -0.038 0.000 1.036 270 L CA -0.223 54.614 54.840 -0.006 0.000 0.807 270 L CB 1.450 43.500 42.059 -0.015 0.000 1.226 270 L HN 0.247 nan 8.230 nan 0.000 0.433 271 T N 3.709 118.227 114.554 -0.060 0.000 2.815 271 T HA 0.626 4.972 4.350 -0.006 0.000 0.289 271 T C -0.580 174.042 174.700 -0.130 0.000 1.000 271 T CA -0.339 61.667 62.100 -0.156 0.000 0.958 271 T CB 0.847 69.667 68.868 -0.080 0.000 0.944 271 T HN 0.143 nan 8.240 nan 0.000 0.442 272 L N 3.433 124.542 121.223 -0.190 0.000 2.342 272 L HA 0.690 5.026 4.340 -0.006 0.000 0.271 272 L C 0.283 177.141 176.870 -0.020 0.000 1.008 272 L CA -0.618 54.170 54.840 -0.086 0.000 0.818 272 L CB 1.896 43.906 42.059 -0.082 0.000 1.296 272 L HN 0.400 nan 8.230 nan 0.000 0.427 273 R N 0.232 120.786 120.500 0.091 0.000 2.854 273 R HA 0.333 4.670 4.340 -0.006 0.000 0.271 273 R C -1.576 174.903 176.300 0.299 0.000 0.994 273 R CA -0.886 55.347 56.100 0.221 0.000 0.945 273 R CB 1.698 32.093 30.300 0.158 0.000 1.194 273 R HN 0.563 nan 8.270 nan 0.000 0.476 274 W N 2.325 123.745 121.300 0.200 0.000 2.264 274 W HA 0.039 4.696 4.660 -0.004 0.000 0.331 274 W C -0.688 175.875 176.519 0.073 0.000 1.364 274 W CA 0.066 57.496 57.345 0.142 0.000 1.253 274 W CB 0.502 30.040 29.460 0.130 0.000 1.215 274 W HN 0.431 nan 8.180 nan 0.000 0.561 275 E N 7.306 127.253 120.200 -0.421 0.000 2.183 275 E HA 0.223 4.570 4.350 -0.006 0.000 0.250 275 E C -1.765 174.329 176.600 -0.844 0.000 0.901 275 E CA -1.671 54.422 56.400 -0.513 0.000 0.741 275 E CB 0.588 30.171 29.700 -0.195 0.000 1.182 275 E HN 0.256 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 62.437 63.100 -1.106 0.000 0.800 276 P CB 0.000 31.140 31.700 -0.934 0.000 0.726