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 2j8d_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANRS GVGPFSTLLG WFGNAQLGPI DATA SEQUENCE YLGSLGVLSL FSGLMWFFTI GIWFWYQAGW NPAVFLRDLF FFSLEPPAPE DATA SEQUENCE YGLSFAAPLK EGGLWLIASF FMFVAVWSWW GRTYLRAQAL GMGKHTAWAF DATA SEQUENCE LSAIWLWMVL GFIRPILMGS WSEAVPYGIF SHLDWTNNFS LVHGNLFYNP DATA SEQUENCE FHGLSIAFLY GSALLFAMHG ATILAVSRFG GERELEQIAD RGTAAERAAL DATA SEQUENCE FWRWTMGFNA TMEGIHRWAI WMAVLVTLTG GIGILLSGTV VDNWYVWGQN DATA SEQUENCE HGMAPLN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 E N 1.039 121.260 120.200 0.036 0.000 2.366 2 E HA 0.400 4.750 4.350 0.000 0.000 0.266 2 E C -0.421 176.233 176.600 0.091 0.000 1.051 2 E CA -0.311 56.122 56.400 0.055 0.000 0.884 2 E CB 0.435 30.150 29.700 0.025 0.000 1.006 2 E HN 0.714 nan 8.360 nan 0.000 0.417 3 Y N 2.935 123.228 120.300 -0.011 0.000 2.610 3 Y HA -0.029 4.521 4.550 0.000 0.000 0.332 3 Y C 0.400 176.286 175.900 -0.023 0.000 1.201 3 Y CA 0.483 58.579 58.100 -0.007 0.000 1.465 3 Y CB 0.830 39.288 38.460 -0.004 0.000 1.283 3 Y HN 0.563 nan 8.280 nan 0.000 0.563 4 Q N 3.573 122.982 119.800 -0.651 0.000 2.246 4 Q HA 0.031 4.371 4.340 0.000 0.000 0.222 4 Q C 0.318 175.896 176.000 -0.702 0.000 0.851 4 Q CA 0.343 55.829 55.803 -0.529 0.000 0.945 4 Q CB 0.082 28.657 28.738 -0.273 0.000 1.122 4 Q HN 0.902 nan 8.270 nan 0.000 0.508 5 N N 0.370 118.285 118.700 -1.307 0.000 2.782 5 N HA -0.161 4.579 4.740 0.000 0.000 0.251 5 N C 0.471 175.759 175.510 -0.370 0.000 1.101 5 N CA 0.414 53.023 53.050 -0.734 0.000 0.764 5 N CB -0.876 37.362 38.487 -0.415 0.000 1.122 5 N HN 0.189 nan 8.380 nan 0.000 0.561 6 I N -1.416 118.934 120.570 -0.367 0.000 2.333 6 I HA 0.003 4.173 4.170 0.000 0.000 0.246 6 I C 0.701 176.544 176.117 -0.457 0.000 1.106 6 I CA 1.245 62.296 61.300 -0.415 0.000 1.411 6 I CB -0.628 37.086 38.000 -0.477 0.000 1.082 6 I HN 0.019 nan 8.210 nan 0.000 0.420 7 F N 0.093 120.143 119.950 0.167 0.000 2.563 7 F HA 0.404 4.932 4.527 0.000 0.000 0.316 7 F C 0.802 176.829 175.800 0.379 0.000 1.076 7 F CA -0.992 57.187 58.000 0.297 0.000 0.921 7 F CB 1.137 40.297 39.000 0.266 0.000 1.209 7 F HN -0.332 nan 8.300 nan 0.000 0.462 8 S N 1.226 117.289 115.700 0.605 0.000 2.576 8 S HA 0.086 4.557 4.470 0.000 0.000 0.276 8 S C 0.869 175.762 174.600 0.488 0.000 1.339 8 S CA -0.483 58.001 58.200 0.473 0.000 1.039 8 S CB 1.046 64.435 63.200 0.316 0.000 0.902 8 S HN 0.699 nan 8.310 nan 0.000 0.516 9 Q N 0.532 120.465 119.800 0.222 0.000 2.250 9 Q HA 0.124 4.465 4.340 0.000 0.000 0.200 9 Q C -0.315 175.824 176.000 0.232 0.000 0.941 9 Q CA 0.646 56.534 55.803 0.141 0.000 0.872 9 Q CB 0.233 28.875 28.738 -0.160 0.000 0.965 9 Q HN 0.442 nan 8.270 nan 0.000 0.480 10 V N 1.298 121.294 119.914 0.136 0.000 2.686 10 V HA 0.236 4.356 4.120 0.000 0.000 0.306 10 V C -0.797 175.295 176.094 -0.003 0.000 1.065 10 V CA -0.891 61.451 62.300 0.070 0.000 0.894 10 V CB 1.890 33.721 31.823 0.012 0.000 1.004 10 V HN 0.109 nan 8.190 nan 0.000 0.424 11 Q N 2.314 122.050 119.800 -0.107 0.000 2.214 11 Q HA 0.803 5.144 4.340 0.000 0.000 0.251 11 Q C -0.680 175.253 176.000 -0.111 0.000 0.936 11 Q CA -0.732 54.972 55.803 -0.165 0.000 0.894 11 Q CB 2.682 31.215 28.738 -0.342 0.000 1.252 11 Q HN 0.769 nan 8.270 nan 0.000 0.448 12 V N -1.196 118.666 119.914 -0.088 0.000 2.914 12 V HA 0.791 4.911 4.120 0.000 0.000 0.314 12 V C -0.922 175.123 176.094 -0.082 0.000 1.084 12 V CA -1.056 61.198 62.300 -0.077 0.000 0.963 12 V CB 2.190 33.983 31.823 -0.050 0.000 1.025 12 V HN 0.817 nan 8.190 nan 0.000 0.432 13 R N 0.758 121.195 120.500 -0.105 0.000 2.725 13 R HA 0.808 5.148 4.340 0.000 0.000 0.277 13 R C -0.259 175.964 176.300 -0.129 0.000 0.987 13 R CA 0.133 56.148 56.100 -0.142 0.000 0.901 13 R CB 2.307 32.438 30.300 -0.282 0.000 1.207 13 R HN 1.290 nan 8.270 nan 0.000 0.463 14 G N 2.012 110.749 108.800 -0.105 0.000 3.105 14 G HA2 0.539 4.500 3.960 0.000 0.000 0.277 14 G HA3 0.539 4.500 3.960 0.000 0.000 0.277 14 G C -2.617 172.238 174.900 -0.076 0.000 1.375 14 G CA -1.191 43.862 45.100 -0.078 0.000 0.962 14 G HN 0.437 nan 8.290 nan 0.000 0.541 15 P HA 0.325 nan 4.420 nan 0.000 0.264 15 P C 0.255 177.612 177.300 0.095 0.000 1.179 15 P CA 0.122 63.225 63.100 0.005 0.000 0.763 15 P CB 0.397 32.103 31.700 0.009 0.000 0.806 16 A N 2.421 125.344 122.820 0.172 0.000 2.567 16 A HA 0.004 4.325 4.320 0.000 0.000 0.240 16 A C 0.487 178.152 177.584 0.136 0.000 1.053 16 A CA 0.269 52.477 52.037 0.286 0.000 0.755 16 A CB -0.315 18.833 19.000 0.246 0.000 0.978 16 A HN 0.518 nan 8.150 nan 0.000 0.507 17 D N 2.646 123.112 120.400 0.110 0.000 2.347 17 D HA 0.316 4.956 4.640 0.000 0.000 0.235 17 D C 0.791 177.099 176.300 0.014 0.000 1.149 17 D CA -0.160 53.868 54.000 0.047 0.000 0.850 17 D CB 0.670 41.492 40.800 0.037 0.000 1.061 17 D HN 0.469 nan 8.370 nan 0.000 0.487 18 L N 2.848 124.078 121.223 0.012 0.000 2.558 18 L HA 0.254 4.594 4.340 0.000 0.000 0.225 18 L C 1.443 178.310 176.870 -0.005 0.000 1.128 18 L CA 0.122 54.964 54.840 0.002 0.000 0.868 18 L CB -0.733 41.330 42.059 0.007 0.000 1.006 18 L HN 0.581 nan 8.230 nan 0.000 0.454 19 G N 0.317 109.112 108.800 -0.009 0.000 2.757 19 G HA2 -0.180 3.780 3.960 0.000 0.000 0.638 19 G HA3 -0.180 3.780 3.960 0.000 0.000 0.638 19 G C -0.404 174.484 174.900 -0.020 0.000 1.344 19 G CA -0.918 44.171 45.100 -0.018 0.000 0.855 19 G HN -0.118 nan 8.290 nan 0.000 0.537 20 M N 0.570 120.151 119.600 -0.031 0.000 2.233 20 M HA 0.295 4.775 4.480 0.000 0.000 0.350 20 M C 1.743 178.023 176.300 -0.034 0.000 1.176 20 M CA 0.405 55.685 55.300 -0.034 0.000 1.150 20 M CB 0.292 32.865 32.600 -0.045 0.000 1.530 20 M HN 0.688 nan 8.290 nan 0.000 0.459 21 T N 0.565 115.101 114.554 -0.029 0.000 2.837 21 T HA -0.004 4.346 4.350 0.000 0.000 0.248 21 T C 0.725 175.402 174.700 -0.038 0.000 1.033 21 T CA 0.322 62.407 62.100 -0.025 0.000 1.150 21 T CB 0.165 69.023 68.868 -0.016 0.000 0.865 21 T HN 0.615 nan 8.240 nan 0.000 0.425 22 E N 1.080 121.256 120.200 -0.040 0.000 3.464 22 E HA -0.214 4.136 4.350 0.000 0.000 0.362 22 E C 0.183 176.756 176.600 -0.044 0.000 1.544 22 E CA 1.632 58.003 56.400 -0.047 0.000 1.816 22 E CB -1.215 28.446 29.700 -0.066 0.000 1.767 22 E HN 0.379 nan 8.360 nan 0.000 0.458 23 D N 0.995 121.360 120.400 -0.057 0.000 2.336 23 D HA 0.171 4.811 4.640 0.000 0.000 0.228 23 D C -0.089 176.180 176.300 -0.052 0.000 1.120 23 D CA 0.101 54.070 54.000 -0.050 0.000 0.839 23 D CB 0.094 40.860 40.800 -0.056 0.000 0.932 23 D HN -0.035 nan 8.370 nan 0.000 0.509 24 V N 1.909 121.790 119.914 -0.056 0.000 2.637 24 V HA -0.042 4.079 4.120 0.000 0.000 0.296 24 V C 0.937 177.055 176.094 0.041 0.000 1.046 24 V CA -0.583 61.690 62.300 -0.045 0.000 1.066 24 V CB 0.825 32.617 31.823 -0.052 0.000 0.968 24 V HN 0.091 nan 8.190 nan 0.000 0.483 25 N N 4.562 123.333 118.700 0.118 0.000 2.400 25 N HA 0.088 4.829 4.740 0.000 0.000 0.267 25 N C 0.812 176.410 175.510 0.147 0.000 1.208 25 N CA 0.192 53.322 53.050 0.133 0.000 0.951 25 N CB 0.441 39.016 38.487 0.147 0.000 1.227 25 N HN 0.661 nan 8.380 nan 0.000 0.488 26 L N 2.219 123.484 121.223 0.071 0.000 2.362 26 L HA -0.100 4.240 4.340 0.000 0.000 0.219 26 L C 2.040 178.911 176.870 0.003 0.000 1.134 26 L CA 0.753 55.620 54.840 0.046 0.000 0.807 26 L CB -0.409 41.663 42.059 0.022 0.000 0.927 26 L HN 0.531 nan 8.230 nan 0.000 0.447 27 A N 0.206 123.018 122.820 -0.013 0.000 2.015 27 A HA -0.142 4.178 4.320 0.000 0.000 0.219 27 A C 1.798 179.317 177.584 -0.107 0.000 1.163 27 A CA 1.302 53.311 52.037 -0.046 0.000 0.646 27 A CB -0.326 18.652 19.000 -0.037 0.000 0.806 27 A HN 0.394 nan 8.150 nan 0.000 0.448 28 N N -0.189 118.403 118.700 -0.180 0.000 2.398 28 N HA 0.050 4.791 4.740 0.000 0.000 0.188 28 N C 0.178 175.396 175.510 -0.487 0.000 1.122 28 N CA 0.242 53.028 53.050 -0.440 0.000 0.866 28 N CB 0.018 38.009 38.487 -0.827 0.000 0.970 28 N HN 0.430 nan 8.380 nan 0.000 0.462 29 R N 0.667 121.048 120.500 -0.198 0.000 2.368 29 R HA 0.220 4.560 4.340 0.000 0.000 0.302 29 R C 0.710 176.964 176.300 -0.076 0.000 1.002 29 R CA -0.275 55.772 56.100 -0.088 0.000 0.929 29 R CB 1.115 31.427 30.300 0.020 0.000 1.073 29 R HN 0.114 nan 8.270 nan 0.000 0.464 30 S N 1.473 117.136 115.700 -0.063 0.000 2.634 30 S HA 0.242 4.712 4.470 0.000 0.000 0.254 30 S C 0.745 175.327 174.600 -0.030 0.000 1.299 30 S CA -0.466 57.706 58.200 -0.046 0.000 0.974 30 S CB 0.769 63.947 63.200 -0.038 0.000 1.001 30 S HN 0.641 nan 8.310 nan 0.000 0.584 31 G N -0.746 108.040 108.800 -0.024 0.000 2.588 31 G HA2 0.481 4.441 3.960 0.000 0.000 0.281 31 G HA3 0.481 4.441 3.960 0.000 0.000 0.281 31 G C 0.121 175.007 174.900 -0.023 0.000 1.236 31 G CA -0.415 44.675 45.100 -0.016 0.000 0.969 31 G HN 1.527 nan 8.290 nan 0.000 0.504 32 V N -0.969 118.932 119.914 -0.021 0.000 2.775 32 V HA 0.678 4.798 4.120 0.000 0.000 0.299 32 V C 1.060 177.118 176.094 -0.060 0.000 1.062 32 V CA -0.175 62.092 62.300 -0.055 0.000 1.063 32 V CB 0.497 32.289 31.823 -0.051 0.000 0.994 32 V HN 0.941 nan 8.190 nan 0.000 0.483 33 G N 3.578 112.314 108.800 -0.106 0.000 2.516 33 G HA2 0.543 4.504 3.960 0.000 0.000 0.276 33 G HA3 0.543 4.504 3.960 0.000 0.000 0.276 33 G C -2.168 172.674 174.900 -0.096 0.000 1.390 33 G CA -0.873 44.175 45.100 -0.087 0.000 1.050 33 G HN 0.831 nan 8.290 nan 0.000 0.519 34 P HA 0.313 nan 4.420 nan 0.000 0.275 34 P C -1.196 176.047 177.300 -0.095 0.000 1.266 34 P CA -0.323 62.786 63.100 0.015 0.000 0.793 34 P CB 0.662 32.386 31.700 0.040 0.000 1.074 35 F N -0.596 119.344 119.950 -0.018 0.000 2.436 35 F HA 0.309 4.836 4.527 0.000 0.000 0.340 35 F C 1.105 176.887 175.800 -0.029 0.000 1.113 35 F CA -0.204 57.780 58.000 -0.028 0.000 1.022 35 F CB 1.477 40.454 39.000 -0.038 0.000 1.128 35 F HN 0.083 nan 8.300 nan 0.000 0.466 36 S N 2.246 118.009 115.700 0.104 0.000 2.461 36 S HA 0.194 4.664 4.470 0.000 0.000 0.322 36 S C 0.919 175.533 174.600 0.023 0.000 1.063 36 S CA -0.535 57.701 58.200 0.059 0.000 1.120 36 S CB 0.654 63.875 63.200 0.035 0.000 0.968 36 S HN 0.742 nan 8.310 nan 0.000 0.467 37 T N 5.422 119.971 114.554 -0.008 0.000 2.778 37 T HA -0.136 4.214 4.350 0.000 0.000 0.269 37 T C 1.693 176.291 174.700 -0.170 0.000 1.050 37 T CA 1.658 63.672 62.100 -0.143 0.000 1.137 37 T CB -0.344 68.465 68.868 -0.099 0.000 0.860 37 T HN 0.586 nan 8.240 nan 0.000 0.468 38 L N 0.717 121.971 121.223 0.051 0.000 1.976 38 L HA -0.032 4.308 4.340 0.000 0.000 0.209 38 L C 2.092 179.081 176.870 0.199 0.000 1.071 38 L CA 1.611 56.574 54.840 0.206 0.000 0.746 38 L CB -0.777 41.372 42.059 0.151 0.000 0.890 38 L HN 0.111 nan 8.230 nan 0.000 0.432 39 L N 0.277 121.569 121.223 0.115 0.000 2.079 39 L HA -0.119 4.222 4.340 0.000 0.000 0.210 39 L C 2.505 179.462 176.870 0.144 0.000 1.081 39 L CA 1.991 56.915 54.840 0.140 0.000 0.752 39 L CB -1.893 40.217 42.059 0.085 0.000 0.896 39 L HN 0.446 nan 8.230 nan 0.000 0.433 40 G N -2.375 106.424 108.800 -0.003 0.000 2.535 40 G HA2 -0.275 3.686 3.960 0.000 0.000 0.218 40 G HA3 -0.275 3.686 3.960 0.000 0.000 0.218 40 G C 1.272 176.108 174.900 -0.107 0.000 1.122 40 G CA 0.299 45.341 45.100 -0.097 0.000 0.769 40 G HN 0.484 nan 8.290 nan 0.000 0.549 41 W N -1.514 119.895 121.300 0.182 0.000 2.584 41 W HA 0.296 4.956 4.660 0.000 0.000 0.264 41 W C 1.814 178.595 176.519 0.436 0.000 1.264 41 W CA -0.300 57.190 57.345 0.243 0.000 1.306 41 W CB -0.032 29.509 29.460 0.136 0.000 1.110 41 W HN 0.177 nan 8.180 nan 0.000 0.606 42 F N -1.331 118.851 119.950 0.388 0.000 2.640 42 F HA 0.452 4.979 4.527 0.000 0.000 0.285 42 F C 1.313 177.201 175.800 0.147 0.000 1.031 42 F CA 1.001 59.191 58.000 0.315 0.000 1.240 42 F CB -0.155 39.039 39.000 0.324 0.000 1.011 42 F HN -0.251 nan 8.300 nan 0.000 0.656 43 G N -0.392 108.536 108.800 0.213 0.000 3.183 43 G HA2 0.205 4.165 3.960 0.000 0.000 0.247 43 G HA3 0.205 4.165 3.960 0.000 0.000 0.247 43 G C -1.283 173.652 174.900 0.058 0.000 1.211 43 G CA -0.791 44.350 45.100 0.067 0.000 0.835 43 G HN -0.092 nan 8.290 nan 0.000 0.604 44 N N 0.489 119.209 118.700 0.033 0.000 2.492 44 N HA 0.341 5.081 4.740 0.000 0.000 0.262 44 N C 1.156 176.678 175.510 0.020 0.000 1.202 44 N CA 0.469 53.530 53.050 0.018 0.000 0.926 44 N CB 1.688 40.173 38.487 -0.003 0.000 1.078 44 N HN 0.554 nan 8.380 nan 0.000 0.454 45 A N 2.344 125.184 122.820 0.034 0.000 2.067 45 A HA -0.089 4.231 4.320 0.000 0.000 0.217 45 A C 0.986 178.547 177.584 -0.037 0.000 1.156 45 A CA 0.605 52.675 52.037 0.055 0.000 0.683 45 A CB -0.173 18.908 19.000 0.135 0.000 0.808 45 A HN 0.759 nan 8.150 nan 0.000 0.455 46 Q N 0.732 120.430 119.800 -0.171 0.000 2.304 46 Q HA 0.385 4.725 4.340 0.000 0.000 0.260 46 Q C -1.202 174.580 176.000 -0.363 0.000 0.965 46 Q CA -0.331 55.118 55.803 -0.589 0.000 0.898 46 Q CB 0.430 28.831 28.738 -0.561 0.000 1.196 46 Q HN 0.250 nan 8.270 nan 0.000 0.402 47 L N 3.428 124.411 121.223 -0.399 0.000 2.325 47 L HA 0.601 4.942 4.340 0.000 0.000 0.278 47 L C 0.820 177.565 176.870 -0.207 0.000 1.023 47 L CA 0.783 55.492 54.840 -0.218 0.000 0.811 47 L CB 0.463 42.435 42.059 -0.146 0.000 1.249 47 L HN 1.012 nan 8.230 nan 0.000 0.431 48 G N 4.182 112.907 108.800 -0.125 0.000 2.894 48 G HA2 -0.157 3.803 3.960 0.000 0.000 0.247 48 G HA3 -0.157 3.803 3.960 0.000 0.000 0.247 48 G C -2.834 172.007 174.900 -0.099 0.000 1.442 48 G CA -0.905 44.140 45.100 -0.092 0.000 0.897 48 G HN 0.431 nan 8.290 nan 0.000 0.550 49 P HA 0.588 nan 4.420 nan 0.000 0.274 49 P C 0.058 177.349 177.300 -0.015 0.000 1.256 49 P CA -0.543 62.536 63.100 -0.034 0.000 0.795 49 P CB 0.821 32.511 31.700 -0.017 0.000 1.038 50 I N -0.002 120.567 120.570 -0.001 0.000 2.740 50 I HA 0.407 4.577 4.170 0.000 0.000 0.303 50 I C -1.160 174.988 176.117 0.051 0.000 1.044 50 I CA -1.399 59.917 61.300 0.027 0.000 1.064 50 I CB 1.646 39.661 38.000 0.025 0.000 1.249 50 I HN 0.194 nan 8.210 nan 0.000 0.433 51 Y N 6.377 126.642 120.300 -0.059 0.000 2.350 51 Y HA 0.406 4.957 4.550 0.000 0.000 0.340 51 Y C -0.289 175.575 175.900 -0.061 0.000 1.006 51 Y CA -0.219 57.840 58.100 -0.069 0.000 1.166 51 Y CB 0.952 39.352 38.460 -0.100 0.000 1.168 51 Y HN 0.510 nan 8.280 nan 0.000 0.502 52 L N 4.617 125.581 121.223 -0.431 0.000 2.415 52 L HA 0.579 4.920 4.340 0.000 0.000 0.194 52 L C 1.170 177.844 176.870 -0.327 0.000 1.256 52 L CA 0.099 54.779 54.840 -0.266 0.000 1.974 52 L CB -0.995 40.930 42.059 -0.223 0.000 1.753 52 L HN 0.867 nan 8.230 nan 0.000 0.948 53 G N -0.570 108.004 108.800 -0.377 0.000 2.829 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.628 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.628 53 G C 0.358 175.227 174.900 -0.051 0.000 1.412 53 G CA -0.160 44.820 45.100 -0.201 0.000 0.864 53 G HN 0.283 nan 8.290 nan 0.000 0.544 54 S N -0.406 115.290 115.700 -0.006 0.000 2.345 54 S HA -0.001 4.469 4.470 0.000 0.000 0.220 54 S C 2.568 177.192 174.600 0.040 0.000 1.031 54 S CA 1.401 59.608 58.200 0.012 0.000 0.996 54 S CB -0.281 62.928 63.200 0.014 0.000 0.882 54 S HN 0.532 nan 8.310 nan 0.000 0.445 55 L N 1.152 122.404 121.223 0.049 0.000 2.042 55 L HA -0.147 4.193 4.340 0.000 0.000 0.210 55 L C 2.636 179.550 176.870 0.074 0.000 1.076 55 L CA 1.487 56.363 54.840 0.060 0.000 0.749 55 L CB -1.225 40.853 42.059 0.032 0.000 0.893 55 L HN 0.464 nan 8.230 nan 0.000 0.432 56 G N -0.736 108.097 108.800 0.055 0.000 2.459 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 56 G C 1.581 176.556 174.900 0.126 0.000 1.183 56 G CA 0.984 46.129 45.100 0.076 0.000 0.776 56 G HN 0.236 nan 8.290 nan 0.000 0.552 57 V N 0.799 120.763 119.914 0.084 0.000 2.287 57 V HA -0.165 3.955 4.120 0.000 0.000 0.248 57 V C 2.726 178.914 176.094 0.157 0.000 1.053 57 V CA 1.780 64.138 62.300 0.096 0.000 1.027 57 V CB -0.509 31.338 31.823 0.040 0.000 0.646 57 V HN 0.373 nan 8.190 nan 0.000 0.447 58 L N -0.066 121.244 121.223 0.146 0.000 2.012 58 L HA -0.171 4.169 4.340 0.000 0.000 0.210 58 L C 2.564 179.582 176.870 0.247 0.000 1.073 58 L CA 2.556 57.517 54.840 0.202 0.000 0.748 58 L CB -0.926 41.228 42.059 0.159 0.000 0.891 58 L HN 0.293 nan 8.230 nan 0.000 0.431 59 S N -1.180 114.650 115.700 0.217 0.000 2.356 59 S HA -0.149 4.322 4.470 0.000 0.000 0.223 59 S C 1.919 176.623 174.600 0.172 0.000 1.032 59 S CA 1.450 59.791 58.200 0.234 0.000 1.005 59 S CB -0.506 62.926 63.200 0.388 0.000 0.867 59 S HN 0.461 nan 8.310 nan 0.000 0.449 60 L N 0.835 122.170 121.223 0.187 0.000 2.046 60 L HA 0.047 4.387 4.340 0.000 0.000 0.208 60 L C 1.932 178.845 176.870 0.071 0.000 1.077 60 L CA 1.920 56.819 54.840 0.098 0.000 0.747 60 L CB -0.976 41.152 42.059 0.116 0.000 0.896 60 L HN 0.457 nan 8.230 nan 0.000 0.432 61 F N -0.620 119.341 119.950 0.018 0.000 2.102 61 F HA -0.205 4.322 4.527 0.000 0.000 0.298 61 F C 2.706 178.475 175.800 -0.052 0.000 1.105 61 F CA 1.869 59.868 58.000 -0.003 0.000 1.239 61 F CB -0.806 38.209 39.000 0.026 0.000 0.991 61 F HN 0.147 nan 8.300 nan 0.000 0.474 62 S N -0.073 115.574 115.700 -0.088 0.000 2.382 62 S HA -0.094 4.376 4.470 0.000 0.000 0.228 62 S C 2.272 176.756 174.600 -0.194 0.000 1.027 62 S CA 1.346 59.456 58.200 -0.149 0.000 0.991 62 S CB -1.174 62.118 63.200 0.153 0.000 0.823 62 S HN 0.617 nan 8.310 nan 0.000 0.469 63 G N 1.347 110.064 108.800 -0.138 0.000 2.404 63 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 63 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 63 G C 1.393 176.216 174.900 -0.129 0.000 1.174 63 G CA 0.653 45.682 45.100 -0.117 0.000 0.780 63 G HN 0.490 nan 8.290 nan 0.000 0.537 64 L N 0.029 121.074 121.223 -0.296 0.000 2.042 64 L HA -0.121 4.220 4.340 0.000 0.000 0.210 64 L C 3.067 179.573 176.870 -0.606 0.000 1.076 64 L CA 0.862 55.394 54.840 -0.513 0.000 0.749 64 L CB -0.339 41.497 42.059 -0.372 0.000 0.893 64 L HN 0.160 nan 8.230 nan 0.000 0.432 65 M N -1.450 117.781 119.600 -0.616 0.000 2.213 65 M HA -0.231 4.249 4.480 0.000 0.000 0.263 65 M C 2.063 178.101 176.300 -0.437 0.000 1.062 65 M CA 1.584 56.424 55.300 -0.766 0.000 1.105 65 M CB -1.213 30.303 32.600 -1.806 0.000 1.385 65 M HN 0.458 nan 8.290 nan 0.000 0.417 66 W N 0.464 121.526 121.300 -0.397 0.000 2.379 66 W HA -0.254 4.406 4.660 0.000 0.000 0.307 66 W C 2.189 178.571 176.519 -0.228 0.000 1.200 66 W CA 1.318 58.550 57.345 -0.188 0.000 1.297 66 W CB -0.875 28.479 29.460 -0.176 0.000 1.140 66 W HN 0.168 nan 8.180 nan 0.000 0.507 67 F N 0.018 119.649 119.950 -0.532 0.000 2.134 67 F HA -0.136 4.392 4.527 0.000 0.000 0.299 67 F C 2.042 177.517 175.800 -0.542 0.000 1.097 67 F CA 2.052 59.575 58.000 -0.794 0.000 1.264 67 F CB -0.889 37.714 39.000 -0.663 0.000 1.001 67 F HN -0.099 nan 8.300 nan 0.000 0.479 68 F N -0.792 119.015 119.950 -0.237 0.000 2.293 68 F HA -0.144 4.383 4.527 0.000 0.000 0.297 68 F C 2.358 178.032 175.800 -0.211 0.000 1.089 68 F CA 0.984 58.851 58.000 -0.221 0.000 1.377 68 F CB -0.845 38.095 39.000 -0.102 0.000 1.051 68 F HN -0.197 nan 8.300 nan 0.000 0.511 69 T N 1.253 115.784 114.554 -0.038 0.000 2.720 69 T HA -0.176 4.174 4.350 0.000 0.000 0.268 69 T C 1.946 176.583 174.700 -0.104 0.000 1.037 69 T CA 1.219 63.309 62.100 -0.017 0.000 1.144 69 T CB -0.218 68.675 68.868 0.043 0.000 0.864 69 T HN 0.036 nan 8.240 nan 0.000 0.444 70 I N 1.549 121.884 120.570 -0.392 0.000 2.179 70 I HA -0.039 4.131 4.170 0.000 0.000 0.242 70 I C 2.929 178.731 176.117 -0.525 0.000 1.088 70 I CA 1.431 62.417 61.300 -0.524 0.000 1.357 70 I CB -1.969 35.447 38.000 -0.973 0.000 1.051 70 I HN 0.312 nan 8.210 nan 0.000 0.409 71 G N 0.723 109.223 108.800 -0.501 0.000 2.408 71 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 71 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 71 G C 1.785 176.801 174.900 0.194 0.000 1.150 71 G CA 0.341 45.293 45.100 -0.246 0.000 0.776 71 G HN 0.247 nan 8.290 nan 0.000 0.542 72 I N -0.311 120.377 120.570 0.196 0.000 2.202 72 I HA -0.066 4.104 4.170 0.000 0.000 0.242 72 I C 2.376 178.669 176.117 0.295 0.000 1.091 72 I CA 0.782 62.259 61.300 0.296 0.000 1.368 72 I CB -0.276 37.867 38.000 0.237 0.000 1.058 72 I HN 0.448 nan 8.210 nan 0.000 0.410 73 W N 0.191 121.552 121.300 0.102 0.000 2.342 73 W HA -0.303 4.357 4.660 0.000 0.000 0.297 73 W C 2.048 178.683 176.519 0.193 0.000 1.213 73 W CA 1.204 58.642 57.345 0.155 0.000 1.251 73 W CB -0.315 29.254 29.460 0.181 0.000 1.136 73 W HN 0.095 nan 8.180 nan 0.000 0.526 74 F N -0.430 119.426 119.950 -0.157 0.000 2.102 74 F HA -0.119 4.408 4.527 0.000 0.000 0.298 74 F C 2.119 177.394 175.800 -0.876 0.000 1.105 74 F CA 1.187 58.803 58.000 -0.640 0.000 1.239 74 F CB -1.694 37.077 39.000 -0.380 0.000 0.991 74 F HN -0.121 nan 8.300 nan 0.000 0.474 75 W N -1.137 120.019 121.300 -0.241 0.000 2.335 75 W HA -0.280 4.380 4.660 0.000 0.000 0.311 75 W C 2.637 178.473 176.519 -1.138 0.000 1.213 75 W CA 1.863 58.895 57.345 -0.522 0.000 1.274 75 W CB -1.196 28.005 29.460 -0.432 0.000 1.148 75 W HN 0.074 nan 8.180 nan 0.000 0.498 76 Y N 1.237 120.871 120.300 -1.110 0.000 2.114 76 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 76 Y C 2.337 177.700 175.900 -0.894 0.000 1.165 76 Y CA 2.329 59.726 58.100 -1.172 0.000 1.148 76 Y CB -0.751 37.312 38.460 -0.663 0.000 0.972 76 Y HN 0.047 nan 8.280 nan 0.000 0.504 77 Q N -0.667 118.553 119.800 -0.967 0.000 2.291 77 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 77 Q C 2.121 177.765 176.000 -0.593 0.000 0.970 77 Q CA 0.874 56.176 55.803 -0.836 0.000 0.876 77 Q CB -0.197 28.091 28.738 -0.750 0.000 0.935 77 Q HN 0.594 nan 8.270 nan 0.000 0.455 78 A N 0.263 122.664 122.820 -0.698 0.000 2.238 78 A HA 0.234 4.554 4.320 0.000 0.000 0.208 78 A C 1.423 178.870 177.584 -0.228 0.000 1.177 78 A CA 0.649 52.498 52.037 -0.313 0.000 0.804 78 A CB -0.453 18.393 19.000 -0.256 0.000 0.823 78 A HN 0.418 nan 8.150 nan 0.000 0.482 79 G N -2.097 106.451 108.800 -0.420 0.000 2.283 79 G HA2 -0.311 3.650 3.960 0.000 0.000 0.280 79 G HA3 -0.311 3.650 3.960 0.000 0.000 0.280 79 G C 0.316 175.228 174.900 0.020 0.000 1.029 79 G CA 0.347 45.296 45.100 -0.251 0.000 0.840 79 G HN 1.139 nan 8.290 nan 0.000 0.505 80 W N -2.596 118.780 121.300 0.126 0.000 3.207 80 W HA -0.203 4.458 4.660 0.000 0.000 0.291 80 W C 0.674 177.373 176.519 0.300 0.000 1.105 80 W CA 0.311 57.806 57.345 0.250 0.000 0.612 80 W CB -1.920 27.585 29.460 0.075 0.000 2.140 80 W HN 0.590 nan 8.180 nan 0.000 1.420 81 N N 0.988 119.907 118.700 0.365 0.000 2.439 81 N HA 0.197 4.937 4.740 0.000 0.000 0.249 81 N C -1.116 174.597 175.510 0.338 0.000 1.003 81 N CA -1.865 51.362 53.050 0.295 0.000 0.942 81 N CB 1.389 39.971 38.487 0.158 0.000 1.115 81 N HN -0.241 nan 8.380 nan 0.000 0.505 82 P HA -0.136 nan 4.420 nan 0.000 0.216 82 P C 0.728 178.164 177.300 0.227 0.000 1.150 82 P CA 1.391 64.725 63.100 0.390 0.000 0.843 82 P CB 0.316 32.226 31.700 0.350 0.000 0.787 83 A N -1.010 121.910 122.820 0.166 0.000 1.929 83 A HA -0.092 4.229 4.320 0.000 0.000 0.216 83 A C 2.283 179.911 177.584 0.074 0.000 1.176 83 A CA 1.383 53.483 52.037 0.104 0.000 0.628 83 A CB -1.473 17.570 19.000 0.073 0.000 0.816 83 A HN 0.038 nan 8.150 nan 0.000 0.444 84 V N -1.190 118.775 119.914 0.085 0.000 2.453 84 V HA -0.190 3.930 4.120 0.000 0.000 0.247 84 V C 2.202 178.370 176.094 0.123 0.000 1.048 84 V CA 1.811 64.149 62.300 0.063 0.000 1.049 84 V CB -0.942 30.918 31.823 0.062 0.000 0.672 84 V HN 0.622 nan 8.190 nan 0.000 0.457 85 F N 0.661 120.567 119.950 -0.073 0.000 2.069 85 F HA -0.223 4.304 4.527 0.000 0.000 0.298 85 F C 2.031 177.806 175.800 -0.041 0.000 1.113 85 F CA 1.908 59.798 58.000 -0.184 0.000 1.214 85 F CB -0.185 38.309 39.000 -0.843 0.000 0.978 85 F HN 0.030 nan 8.300 nan 0.000 0.474 86 L N -0.305 120.944 121.223 0.043 0.000 2.109 86 L HA -0.134 4.207 4.340 0.000 0.000 0.207 86 L C 2.680 179.460 176.870 -0.150 0.000 1.086 86 L CA 1.294 56.100 54.840 -0.056 0.000 0.760 86 L CB -0.751 41.342 42.059 0.056 0.000 0.910 86 L HN 0.104 nan 8.230 nan 0.000 0.437 87 R N 0.451 120.885 120.500 -0.110 0.000 2.083 87 R HA -0.172 4.168 4.340 0.000 0.000 0.237 87 R C 0.767 176.935 176.300 -0.220 0.000 1.137 87 R CA 1.933 57.946 56.100 -0.145 0.000 0.951 87 R CB 0.026 30.254 30.300 -0.120 0.000 0.851 87 R HN 0.290 nan 8.270 nan 0.000 0.434 88 D N 0.224 120.420 120.400 -0.340 0.000 2.402 88 D HA -0.005 4.635 4.640 0.000 0.000 0.216 88 D C 1.276 177.015 176.300 -0.935 0.000 1.128 88 D CA -0.134 53.511 54.000 -0.591 0.000 0.833 88 D CB 0.420 40.686 40.800 -0.890 0.000 0.971 88 D HN 0.100 nan 8.370 nan 0.000 0.503 89 L N -0.020 120.861 121.223 -0.571 0.000 2.034 89 L HA -0.189 4.152 4.340 0.000 0.000 0.217 89 L C 1.618 178.368 176.870 -0.200 0.000 1.077 89 L CA 1.841 56.446 54.840 -0.391 0.000 0.769 89 L CB -0.677 41.204 42.059 -0.297 0.000 0.890 89 L HN 0.116 nan 8.230 nan 0.000 0.435 90 F N -2.717 116.873 119.950 -0.601 0.000 2.661 90 F HA -0.101 4.426 4.527 0.000 0.000 0.298 90 F C 1.575 176.761 175.800 -1.023 0.000 1.137 90 F CA -0.236 57.184 58.000 -0.966 0.000 1.454 90 F CB -0.014 37.997 39.000 -1.649 0.000 1.103 90 F HN 0.098 nan 8.300 nan 0.000 0.577 91 F N -1.332 118.306 119.950 -0.520 0.000 2.582 91 F HA 0.106 4.634 4.527 0.000 0.000 0.290 91 F C 0.723 176.272 175.800 -0.418 0.000 1.115 91 F CA -0.379 57.407 58.000 -0.356 0.000 1.445 91 F CB -0.377 38.405 39.000 -0.364 0.000 1.126 91 F HN -0.315 nan 8.300 nan 0.000 0.574 92 F N 0.582 120.319 119.950 -0.356 0.000 2.539 92 F HA 0.333 4.860 4.527 0.000 0.000 0.340 92 F C 0.721 176.217 175.800 -0.507 0.000 1.185 92 F CA -0.521 57.054 58.000 -0.707 0.000 1.333 92 F CB 0.234 38.186 39.000 -1.747 0.000 1.152 92 F HN -0.321 nan 8.300 nan 0.000 0.602 93 S N 1.883 117.676 115.700 0.155 0.000 2.562 93 S HA 0.490 4.960 4.470 0.000 0.000 0.274 93 S C -1.879 173.157 174.600 0.727 0.000 1.160 93 S CA -0.743 57.740 58.200 0.472 0.000 0.933 93 S CB 0.794 64.193 63.200 0.333 0.000 1.100 93 S HN 0.568 nan 8.310 nan 0.000 0.468 94 L N 4.950 126.607 121.223 0.724 0.000 2.255 94 L HA 0.624 4.965 4.340 0.000 0.000 0.289 94 L C -0.304 176.766 176.870 0.333 0.000 1.046 94 L CA 0.288 55.349 54.840 0.368 0.000 0.816 94 L CB 0.672 42.913 42.059 0.303 0.000 1.197 94 L HN 0.636 nan 8.230 nan 0.000 0.427 95 E N 6.669 126.949 120.200 0.134 0.000 2.222 95 E HA 0.488 4.838 4.350 0.000 0.000 0.272 95 E C -2.491 173.935 176.600 -0.290 0.000 0.982 95 E CA -1.915 54.477 56.400 -0.015 0.000 0.842 95 E CB 1.061 30.789 29.700 0.047 0.000 1.144 95 E HN 0.445 nan 8.360 nan 0.000 0.397 96 P HA 0.187 nan 4.420 nan 0.000 0.273 96 P C -2.528 174.546 177.300 -0.377 0.000 1.250 96 P CA -1.414 61.023 63.100 -1.104 0.000 0.793 96 P CB -0.618 30.236 31.700 -1.409 0.000 1.011 97 P HA -0.016 nan 4.420 nan 0.000 0.266 97 P C -0.058 177.284 177.300 0.070 0.000 1.186 97 P CA 0.558 63.651 63.100 -0.012 0.000 0.767 97 P CB -0.020 31.744 31.700 0.107 0.000 0.820 98 A N 5.413 128.349 122.820 0.193 0.000 2.448 98 A HA 0.205 4.526 4.320 0.000 0.000 0.239 98 A C -1.159 176.521 177.584 0.160 0.000 1.080 98 A CA -0.704 51.438 52.037 0.174 0.000 0.779 98 A CB -1.113 18.007 19.000 0.200 0.000 1.026 98 A HN 0.431 nan 8.150 nan 0.000 0.499 99 P HA -0.178 nan 4.420 nan 0.000 0.217 99 P C 0.837 178.135 177.300 -0.005 0.000 1.151 99 P CA 1.685 64.799 63.100 0.022 0.000 0.849 99 P CB 0.119 31.814 31.700 -0.008 0.000 0.787 100 E N -1.720 118.449 120.200 -0.051 0.000 2.160 100 E HA -0.193 4.157 4.350 0.000 0.000 0.195 100 E C 1.496 177.962 176.600 -0.223 0.000 0.991 100 E CA 1.159 57.451 56.400 -0.179 0.000 0.810 100 E CB -0.978 28.542 29.700 -0.299 0.000 0.742 100 E HN 0.476 nan 8.360 nan 0.000 0.466 101 Y N 0.033 120.339 120.300 0.010 0.000 2.578 101 Y HA 0.070 4.621 4.550 0.000 0.000 0.297 101 Y C 1.790 177.687 175.900 -0.006 0.000 1.176 101 Y CA 0.257 58.373 58.100 0.026 0.000 1.315 101 Y CB -0.309 38.197 38.460 0.077 0.000 1.031 101 Y HN 0.111 nan 8.280 nan 0.000 0.524 102 G N 1.006 109.836 108.800 0.051 0.000 2.652 102 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 102 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 102 G C 0.665 175.458 174.900 -0.178 0.000 1.295 102 G CA 0.798 45.851 45.100 -0.077 0.000 0.999 102 G HN 0.305 nan 8.290 nan 0.000 0.548 103 L N 1.958 122.986 121.223 -0.325 0.000 2.628 103 L HA 0.318 4.659 4.340 0.000 0.000 0.229 103 L C 1.845 178.619 176.870 -0.161 0.000 1.137 103 L CA 0.549 55.024 54.840 -0.608 0.000 0.909 103 L CB -0.099 41.524 42.059 -0.727 0.000 1.137 103 L HN 0.655 nan 8.230 nan 0.000 0.470 104 S N -0.737 114.942 115.700 -0.035 0.000 2.593 104 S HA 0.138 4.609 4.470 0.000 0.000 0.269 104 S C 0.305 174.936 174.600 0.051 0.000 1.334 104 S CA -0.312 57.851 58.200 -0.063 0.000 1.015 104 S CB 0.471 63.701 63.200 0.050 0.000 0.912 104 S HN 0.131 nan 8.310 nan 0.000 0.541 105 F N 0.680 120.747 119.950 0.195 0.000 2.663 105 F HA 0.430 4.957 4.527 0.000 0.000 0.299 105 F C 1.803 177.628 175.800 0.042 0.000 1.143 105 F CA -0.644 57.416 58.000 0.100 0.000 1.387 105 F CB -1.202 37.824 39.000 0.043 0.000 1.019 105 F HN 0.779 nan 8.300 nan 0.000 0.523 106 A N 0.012 122.948 122.820 0.193 0.000 2.123 106 A HA 0.450 4.770 4.320 0.000 0.000 0.214 106 A C 1.651 179.236 177.584 0.003 0.000 1.152 106 A CA 0.440 52.564 52.037 0.145 0.000 0.728 106 A CB -0.601 18.529 19.000 0.217 0.000 0.814 106 A HN 0.192 nan 8.150 nan 0.000 0.464 107 A N 1.172 123.826 122.820 -0.277 0.000 2.498 107 A HA 0.472 4.792 4.320 0.000 0.000 0.239 107 A C -2.261 175.134 177.584 -0.315 0.000 1.068 107 A CA -0.843 50.709 52.037 -0.808 0.000 0.766 107 A CB -0.462 17.958 19.000 -0.967 0.000 1.003 107 A HN 0.264 nan 8.150 nan 0.000 0.497 108 P HA 0.118 nan 4.420 nan 0.000 0.269 108 P C 1.055 178.305 177.300 -0.084 0.000 1.215 108 P CA -0.380 62.672 63.100 -0.079 0.000 0.780 108 P CB 0.405 32.102 31.700 -0.005 0.000 0.898 109 L N 1.368 122.563 121.223 -0.046 0.000 2.034 109 L HA -0.270 4.070 4.340 0.000 0.000 0.217 109 L C 1.928 178.740 176.870 -0.096 0.000 1.077 109 L CA 1.992 56.799 54.840 -0.056 0.000 0.769 109 L CB -0.618 41.430 42.059 -0.018 0.000 0.890 109 L HN 0.492 nan 8.230 nan 0.000 0.435 110 K N -0.531 119.852 120.400 -0.028 0.000 2.418 110 K HA -0.030 4.290 4.320 0.000 0.000 0.195 110 K C 0.601 177.189 176.600 -0.020 0.000 1.035 110 K CA 0.525 56.825 56.287 0.022 0.000 1.003 110 K CB 0.201 32.831 32.500 0.217 0.000 0.793 110 K HN 0.332 nan 8.250 nan 0.000 0.494 111 E N -0.554 119.617 120.200 -0.048 0.000 2.989 111 E HA 0.143 4.493 4.350 0.000 0.000 0.207 111 E C 0.246 176.777 176.600 -0.115 0.000 0.989 111 E CA -0.204 56.177 56.400 -0.032 0.000 1.186 111 E CB 1.254 30.974 29.700 0.034 0.000 1.141 111 E HN 0.383 nan 8.360 nan 0.000 0.454 112 G N -0.098 108.621 108.800 -0.135 0.000 2.905 112 G HA2 -0.242 3.718 3.960 0.000 0.000 0.196 112 G HA3 -0.242 3.718 3.960 0.000 0.000 0.196 112 G C 1.179 176.073 174.900 -0.009 0.000 1.044 112 G CA -0.177 44.875 45.100 -0.080 0.000 0.778 112 G HN 0.409 nan 8.290 nan 0.000 0.474 113 G N 0.832 109.584 108.800 -0.080 0.000 2.442 113 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 113 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 113 G C 1.740 176.612 174.900 -0.046 0.000 1.141 113 G CA 1.698 46.765 45.100 -0.055 0.000 0.763 113 G HN 0.693 nan 8.290 nan 0.000 0.554 114 L N -0.752 120.424 121.223 -0.078 0.000 2.141 114 L HA 0.137 4.477 4.340 0.000 0.000 0.209 114 L C 2.323 179.188 176.870 -0.008 0.000 1.094 114 L CA 1.067 55.859 54.840 -0.081 0.000 0.763 114 L CB -0.753 41.187 42.059 -0.198 0.000 0.908 114 L HN 0.521 nan 8.230 nan 0.000 0.437 115 W N -0.368 120.845 121.300 -0.145 0.000 2.358 115 W HA -0.205 4.455 4.660 0.000 0.000 0.303 115 W C 2.185 178.717 176.519 0.020 0.000 1.208 115 W CA 1.563 58.907 57.345 -0.002 0.000 1.274 115 W CB -0.109 29.331 29.460 -0.033 0.000 1.138 115 W HN 0.079 nan 8.180 nan 0.000 0.515 116 L N 0.164 121.467 121.223 0.133 0.000 2.046 116 L HA -0.234 4.106 4.340 0.000 0.000 0.208 116 L C 2.419 179.130 176.870 -0.266 0.000 1.077 116 L CA 1.405 56.161 54.840 -0.140 0.000 0.747 116 L CB -0.788 41.215 42.059 -0.095 0.000 0.896 116 L HN 0.032 nan 8.230 nan 0.000 0.432 117 I N -0.260 120.189 120.570 -0.202 0.000 2.142 117 I HA -0.303 3.867 4.170 0.000 0.000 0.240 117 I C 2.820 178.847 176.117 -0.151 0.000 1.078 117 I CA 1.257 62.411 61.300 -0.243 0.000 1.343 117 I CB -0.501 37.409 38.000 -0.149 0.000 1.046 117 I HN 0.202 nan 8.210 nan 0.000 0.405 118 A N 0.158 122.954 122.820 -0.041 0.000 1.908 118 A HA -0.233 4.087 4.320 0.000 0.000 0.218 118 A C 2.484 180.127 177.584 0.098 0.000 1.181 118 A CA 2.412 54.490 52.037 0.068 0.000 0.627 118 A CB -0.851 18.045 19.000 -0.174 0.000 0.818 118 A HN 0.411 nan 8.150 nan 0.000 0.445 119 S N -1.198 114.388 115.700 -0.190 0.000 2.368 119 S HA -0.150 4.320 4.470 0.000 0.000 0.225 119 S C 1.661 176.213 174.600 -0.079 0.000 1.030 119 S CA 1.478 59.540 58.200 -0.230 0.000 0.999 119 S CB -0.552 62.197 63.200 -0.752 0.000 0.844 119 S HN 0.640 nan 8.310 nan 0.000 0.459 120 F N 1.786 121.571 119.950 -0.274 0.000 2.095 120 F HA -0.158 4.369 4.527 0.000 0.000 0.298 120 F C 1.711 177.469 175.800 -0.069 0.000 1.104 120 F CA 1.397 59.243 58.000 -0.257 0.000 1.232 120 F CB -0.446 38.272 39.000 -0.469 0.000 0.987 120 F HN 0.111 nan 8.300 nan 0.000 0.475 121 F N -0.055 119.939 119.950 0.073 0.000 2.216 121 F HA -0.211 4.316 4.527 0.000 0.000 0.300 121 F C 2.604 178.345 175.800 -0.099 0.000 1.085 121 F CA 1.559 59.557 58.000 -0.004 0.000 1.326 121 F CB -1.010 38.038 39.000 0.079 0.000 1.027 121 F HN 0.075 nan 8.300 nan 0.000 0.497 122 M N -1.448 118.177 119.600 0.042 0.000 2.132 122 M HA -0.204 4.276 4.480 0.000 0.000 0.263 122 M C 2.287 178.586 176.300 -0.002 0.000 1.065 122 M CA 1.559 56.698 55.300 -0.269 0.000 1.122 122 M CB -0.389 31.896 32.600 -0.525 0.000 1.365 122 M HN 0.178 nan 8.290 nan 0.000 0.411 123 F N 0.289 120.241 119.950 0.003 0.000 2.095 123 F HA -0.238 4.290 4.527 0.000 0.000 0.298 123 F C 1.892 177.755 175.800 0.106 0.000 1.104 123 F CA 1.855 59.955 58.000 0.167 0.000 1.232 123 F CB -0.389 38.565 39.000 -0.077 0.000 0.987 123 F HN -0.113 nan 8.300 nan 0.000 0.475 124 V N 0.262 120.225 119.914 0.082 0.000 2.358 124 V HA -0.283 3.837 4.120 0.000 0.000 0.246 124 V C 2.670 178.797 176.094 0.055 0.000 1.047 124 V CA 1.640 63.966 62.300 0.043 0.000 1.035 124 V CB -1.484 30.308 31.823 -0.050 0.000 0.658 124 V HN 0.485 nan 8.190 nan 0.000 0.452 125 A N -0.204 122.613 122.820 -0.005 0.000 1.877 125 A HA -0.163 4.157 4.320 0.000 0.000 0.216 125 A C 2.398 179.944 177.584 -0.063 0.000 1.186 125 A CA 2.260 54.276 52.037 -0.036 0.000 0.620 125 A CB -0.664 18.242 19.000 -0.156 0.000 0.822 125 A HN 0.329 nan 8.150 nan 0.000 0.443 126 V N -2.351 117.398 119.914 -0.275 0.000 2.283 126 V HA -0.251 3.870 4.120 0.000 0.000 0.243 126 V C 2.268 178.184 176.094 -0.297 0.000 1.039 126 V CA 1.704 63.712 62.300 -0.487 0.000 1.016 126 V CB -1.067 29.977 31.823 -1.298 0.000 0.650 126 V HN 0.792 nan 8.190 nan 0.000 0.449 127 W N 0.935 122.079 121.300 -0.259 0.000 2.363 127 W HA -0.214 4.446 4.660 0.000 0.000 0.296 127 W C 2.944 179.504 176.519 0.068 0.000 1.212 127 W CA 1.624 58.875 57.345 -0.157 0.000 1.260 127 W CB -0.450 28.799 29.460 -0.351 0.000 1.131 127 W HN 0.380 nan 8.180 nan 0.000 0.530 128 S N -1.197 114.671 115.700 0.280 0.000 2.406 128 S HA -0.226 4.244 4.470 0.000 0.000 0.228 128 S C 1.672 176.404 174.600 0.219 0.000 1.020 128 S CA 0.801 59.139 58.200 0.231 0.000 0.965 128 S CB -1.196 62.115 63.200 0.185 0.000 0.798 128 S HN 0.478 nan 8.310 nan 0.000 0.488 129 W N 0.930 122.283 121.300 0.089 0.000 2.358 129 W HA -0.105 4.556 4.660 0.000 0.000 0.303 129 W C 1.941 178.602 176.519 0.236 0.000 1.208 129 W CA 1.055 58.463 57.345 0.105 0.000 1.274 129 W CB -0.478 29.024 29.460 0.070 0.000 1.138 129 W HN 0.502 nan 8.180 nan 0.000 0.515 130 W N 1.507 122.965 121.300 0.264 0.000 2.335 130 W HA -0.141 4.519 4.660 0.000 0.000 0.311 130 W C 2.502 179.067 176.519 0.075 0.000 1.213 130 W CA 3.379 60.810 57.345 0.144 0.000 1.274 130 W CB -0.933 28.413 29.460 -0.191 0.000 1.148 130 W HN -0.105 nan 8.180 nan 0.000 0.498 131 G N 0.344 109.182 108.800 0.063 0.000 2.469 131 G HA2 -0.371 3.590 3.960 0.000 0.000 0.219 131 G HA3 -0.371 3.590 3.960 0.000 0.000 0.219 131 G C 1.616 176.337 174.900 -0.298 0.000 1.150 131 G CA 1.230 46.231 45.100 -0.165 0.000 0.763 131 G HN 0.366 nan 8.290 nan 0.000 0.561 132 R N 0.407 120.722 120.500 -0.307 0.000 2.092 132 R HA -0.097 4.243 4.340 0.000 0.000 0.231 132 R C 2.855 178.851 176.300 -0.507 0.000 1.119 132 R CA 2.063 57.898 56.100 -0.441 0.000 0.970 132 R CB -0.601 29.294 30.300 -0.676 0.000 0.864 132 R HN 0.476 nan 8.270 nan 0.000 0.440 133 T N -1.996 112.244 114.554 -0.522 0.000 2.867 133 T HA -0.202 4.148 4.350 0.000 0.000 0.268 133 T C 1.792 176.200 174.700 -0.487 0.000 1.057 133 T CA 1.140 62.968 62.100 -0.454 0.000 1.136 133 T CB -0.555 68.137 68.868 -0.292 0.000 0.874 133 T HN 0.389 nan 8.240 nan 0.000 0.466 134 Y N 1.882 121.747 120.300 -0.724 0.000 2.153 134 Y HA 0.174 4.724 4.550 0.000 0.000 0.289 134 Y C 2.223 177.837 175.900 -0.477 0.000 1.127 134 Y CA 1.048 58.731 58.100 -0.694 0.000 1.131 134 Y CB -0.390 37.539 38.460 -0.885 0.000 0.995 134 Y HN 0.113 nan 8.280 nan 0.000 0.505 135 L N -0.269 120.849 121.223 -0.176 0.000 2.083 135 L HA -0.240 4.100 4.340 0.000 0.000 0.209 135 L C 2.493 179.173 176.870 -0.317 0.000 1.083 135 L CA 1.101 55.829 54.840 -0.186 0.000 0.752 135 L CB -0.503 41.459 42.059 -0.162 0.000 0.899 135 L HN 0.150 nan 8.230 nan 0.000 0.433 136 R N 0.108 120.376 120.500 -0.387 0.000 2.115 136 R HA -0.031 4.310 4.340 0.000 0.000 0.230 136 R C 2.274 178.361 176.300 -0.355 0.000 1.111 136 R CA 1.319 57.169 56.100 -0.415 0.000 0.976 136 R CB -0.839 29.215 30.300 -0.410 0.000 0.870 136 R HN 0.355 nan 8.270 nan 0.000 0.445 137 A N 1.038 123.632 122.820 -0.377 0.000 1.872 137 A HA -0.187 4.133 4.320 0.000 0.000 0.214 137 A C 2.216 179.595 177.584 -0.342 0.000 1.187 137 A CA 1.311 53.132 52.037 -0.360 0.000 0.614 137 A CB -0.487 18.247 19.000 -0.443 0.000 0.826 137 A HN 0.357 nan 8.150 nan 0.000 0.442 138 Q N -0.377 119.184 119.800 -0.398 0.000 2.061 138 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 138 Q C 2.160 178.035 176.000 -0.208 0.000 0.984 138 Q CA 1.914 57.537 55.803 -0.299 0.000 0.846 138 Q CB -0.381 28.210 28.738 -0.246 0.000 0.902 138 Q HN 0.590 nan 8.270 nan 0.000 0.421 139 A N 0.350 123.037 122.820 -0.221 0.000 2.024 139 A HA -0.127 4.193 4.320 0.000 0.000 0.220 139 A C 1.819 179.304 177.584 -0.165 0.000 1.164 139 A CA 1.132 53.056 52.037 -0.189 0.000 0.643 139 A CB -0.378 18.470 19.000 -0.253 0.000 0.806 139 A HN 0.465 nan 8.150 nan 0.000 0.451 140 L N -1.538 119.575 121.223 -0.183 0.000 2.607 140 L HA 0.249 4.590 4.340 0.000 0.000 0.228 140 L C 1.591 178.385 176.870 -0.126 0.000 1.123 140 L CA 0.478 55.229 54.840 -0.148 0.000 0.890 140 L CB 0.067 42.032 42.059 -0.157 0.000 1.103 140 L HN 0.546 nan 8.230 nan 0.000 0.468 141 G N 0.132 108.852 108.800 -0.133 0.000 2.148 141 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 141 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 141 G C 0.264 175.095 174.900 -0.115 0.000 0.981 141 G CA 0.170 45.204 45.100 -0.110 0.000 0.670 141 G HN 0.258 nan 8.290 nan 0.000 0.528 142 M N 0.454 119.964 119.600 -0.149 0.000 2.283 142 M HA 0.538 5.018 4.480 0.000 0.000 0.314 142 M C 1.444 177.658 176.300 -0.144 0.000 1.153 142 M CA 0.136 55.355 55.300 -0.135 0.000 1.084 142 M CB 0.795 33.303 32.600 -0.154 0.000 1.468 142 M HN 0.217 nan 8.290 nan 0.000 0.474 143 G N 0.609 109.376 108.800 -0.054 0.000 2.699 143 G HA2 0.128 4.088 3.960 0.000 0.000 0.246 143 G HA3 0.128 4.088 3.960 0.000 0.000 0.246 143 G C 0.189 174.999 174.900 -0.150 0.000 1.219 143 G CA -0.499 44.601 45.100 -0.001 0.000 0.866 143 G HN 0.621 nan 8.290 nan 0.000 0.572 144 K N -0.355 119.842 120.400 -0.339 0.000 2.493 144 K HA 0.135 4.455 4.320 0.000 0.000 0.207 144 K C 1.300 177.474 176.600 -0.709 0.000 1.033 144 K CA -0.153 55.711 56.287 -0.706 0.000 1.161 144 K CB 0.066 31.955 32.500 -1.019 0.000 0.873 144 K HN 0.597 nan 8.250 nan 0.000 0.491 145 H N 0.237 119.132 119.070 -0.292 0.000 2.387 145 H HA -0.075 4.482 4.556 0.000 0.000 0.299 145 H C 1.689 176.941 175.328 -0.128 0.000 1.090 145 H CA 2.086 58.068 56.048 -0.111 0.000 1.332 145 H CB -0.109 29.614 29.762 -0.066 0.000 1.386 145 H HN 0.079 nan 8.280 nan 0.000 0.516 146 T N 0.331 114.845 114.554 -0.067 0.000 2.652 146 T HA -0.205 4.145 4.350 0.000 0.000 0.267 146 T C 2.413 177.101 174.700 -0.020 0.000 1.039 146 T CA 1.402 63.463 62.100 -0.065 0.000 1.153 146 T CB -0.616 68.175 68.868 -0.129 0.000 0.863 146 T HN 0.521 nan 8.240 nan 0.000 0.428 147 A N 0.599 123.295 122.820 -0.207 0.000 1.908 147 A HA -0.118 4.203 4.320 0.000 0.000 0.218 147 A C 2.174 179.952 177.584 0.323 0.000 1.181 147 A CA 1.497 53.450 52.037 -0.140 0.000 0.627 147 A CB -1.234 17.374 19.000 -0.653 0.000 0.818 147 A HN 0.760 nan 8.150 nan 0.000 0.445 148 W N -0.513 120.916 121.300 0.215 0.000 2.381 148 W HA -0.029 4.631 4.660 0.000 0.000 0.301 148 W C 2.796 179.363 176.519 0.079 0.000 1.205 148 W CA 0.514 57.944 57.345 0.142 0.000 1.285 148 W CB -0.171 29.279 29.460 -0.016 0.000 1.133 148 W HN 0.400 nan 8.180 nan 0.000 0.521 149 A N 0.385 123.358 122.820 0.255 0.000 1.877 149 A HA -0.251 4.070 4.320 0.000 0.000 0.216 149 A C 1.785 179.522 177.584 0.254 0.000 1.186 149 A CA 1.477 53.599 52.037 0.141 0.000 0.620 149 A CB -1.244 17.796 19.000 0.067 0.000 0.822 149 A HN 0.336 nan 8.150 nan 0.000 0.443 150 F N 0.298 120.330 119.950 0.136 0.000 2.161 150 F HA -0.139 4.388 4.527 0.000 0.000 0.300 150 F C 1.803 177.693 175.800 0.150 0.000 1.089 150 F CA 1.336 59.424 58.000 0.147 0.000 1.282 150 F CB -0.766 38.356 39.000 0.203 0.000 1.010 150 F HN 0.190 nan 8.300 nan 0.000 0.485 151 L N -0.327 121.040 121.223 0.239 0.000 2.127 151 L HA -0.182 4.158 4.340 0.000 0.000 0.211 151 L C 2.680 179.571 176.870 0.036 0.000 1.089 151 L CA 2.017 56.844 54.840 -0.022 0.000 0.757 151 L CB -1.107 41.049 42.059 0.162 0.000 0.899 151 L HN 0.249 nan 8.230 nan 0.000 0.434 152 S N -1.291 114.479 115.700 0.117 0.000 2.371 152 S HA -0.098 4.372 4.470 0.000 0.000 0.224 152 S C 2.165 176.889 174.600 0.206 0.000 1.029 152 S CA 0.973 59.260 58.200 0.144 0.000 0.978 152 S CB -0.274 62.979 63.200 0.087 0.000 0.833 152 S HN 0.591 nan 8.310 nan 0.000 0.466 153 A N 1.566 124.488 122.820 0.170 0.000 1.902 153 A HA -0.001 4.319 4.320 0.000 0.000 0.217 153 A C 2.097 179.742 177.584 0.102 0.000 1.181 153 A CA 1.525 53.656 52.037 0.158 0.000 0.623 153 A CB -0.852 18.273 19.000 0.208 0.000 0.818 153 A HN 0.615 nan 8.150 nan 0.000 0.443 154 I N -1.317 119.218 120.570 -0.058 0.000 2.264 154 I HA -0.304 3.866 4.170 0.000 0.000 0.248 154 I C 2.484 178.695 176.117 0.157 0.000 1.111 154 I CA 1.500 62.704 61.300 -0.160 0.000 1.382 154 I CB -0.317 37.252 38.000 -0.718 0.000 1.060 154 I HN 0.772 nan 8.210 nan 0.000 0.418 155 W N 1.605 122.894 121.300 -0.018 0.000 2.333 155 W HA -0.312 4.348 4.660 0.000 0.000 0.316 155 W C 2.333 178.899 176.519 0.079 0.000 1.215 155 W CA 1.298 58.667 57.345 0.040 0.000 1.278 155 W CB -0.293 29.179 29.460 0.019 0.000 1.154 155 W HN 0.154 nan 8.180 nan 0.000 0.486 156 L N 0.980 122.163 121.223 -0.067 0.000 2.046 156 L HA -0.143 4.197 4.340 0.000 0.000 0.208 156 L C 2.311 179.139 176.870 -0.070 0.000 1.077 156 L CA 2.707 57.428 54.840 -0.199 0.000 0.747 156 L CB -1.682 40.365 42.059 -0.019 0.000 0.896 156 L HN 0.249 nan 8.230 nan 0.000 0.432 157 W N -0.066 121.152 121.300 -0.136 0.000 2.335 157 W HA -0.278 4.382 4.660 0.000 0.000 0.311 157 W C 2.281 178.760 176.519 -0.067 0.000 1.213 157 W CA 2.165 59.443 57.345 -0.111 0.000 1.274 157 W CB -0.263 29.107 29.460 -0.150 0.000 1.148 157 W HN 0.103 nan 8.180 nan 0.000 0.498 158 M N 0.118 119.600 119.600 -0.197 0.000 2.108 158 M HA -0.192 4.288 4.480 0.000 0.000 0.261 158 M C 1.916 178.127 176.300 -0.149 0.000 1.066 158 M CA 1.497 56.633 55.300 -0.274 0.000 1.107 158 M CB -1.658 30.980 32.600 0.062 0.000 1.356 158 M HN 0.016 nan 8.290 nan 0.000 0.406 159 V N 0.648 120.398 119.914 -0.272 0.000 2.295 159 V HA -0.269 3.852 4.120 0.000 0.000 0.246 159 V C 2.514 178.525 176.094 -0.138 0.000 1.049 159 V CA 1.524 63.639 62.300 -0.308 0.000 1.024 159 V CB -0.629 30.814 31.823 -0.633 0.000 0.648 159 V HN 0.384 nan 8.190 nan 0.000 0.447 160 L N 0.206 121.341 121.223 -0.146 0.000 2.017 160 L HA -0.086 4.254 4.340 0.000 0.000 0.208 160 L C 2.416 179.262 176.870 -0.041 0.000 1.073 160 L CA 1.978 56.769 54.840 -0.082 0.000 0.745 160 L CB -0.867 41.113 42.059 -0.132 0.000 0.894 160 L HN 0.471 nan 8.230 nan 0.000 0.432 161 G N -2.733 106.007 108.800 -0.099 0.000 2.838 161 G HA2 -0.066 3.894 3.960 0.000 0.000 0.210 161 G HA3 -0.066 3.894 3.960 0.000 0.000 0.210 161 G C 0.932 176.013 174.900 0.302 0.000 1.153 161 G CA 0.104 45.230 45.100 0.043 0.000 0.778 161 G HN 0.287 nan 8.290 nan 0.000 0.539 162 F N -0.570 119.413 119.950 0.055 0.000 1.868 162 F HA 0.337 4.864 4.527 0.000 0.000 0.245 162 F C 2.033 177.921 175.800 0.146 0.000 1.114 162 F CA -0.115 58.006 58.000 0.201 0.000 1.261 162 F CB -0.097 38.966 39.000 0.105 0.000 1.620 162 F HN -0.043 nan 8.300 nan 0.000 0.567 163 I N 1.014 121.712 120.570 0.214 0.000 2.179 163 I HA -0.221 3.949 4.170 0.000 0.000 0.242 163 I C 2.542 178.645 176.117 -0.024 0.000 1.088 163 I CA 1.585 62.925 61.300 0.066 0.000 1.357 163 I CB -0.498 37.569 38.000 0.112 0.000 1.051 163 I HN 0.170 nan 8.210 nan 0.000 0.409 164 R N 0.788 121.291 120.500 0.004 0.000 2.066 164 R HA -0.105 4.236 4.340 0.000 0.000 0.232 164 R C -0.334 175.968 176.300 0.003 0.000 1.131 164 R CA 1.474 57.589 56.100 0.024 0.000 0.955 164 R CB -1.090 29.263 30.300 0.089 0.000 0.851 164 R HN 0.189 nan 8.270 nan 0.000 0.432 165 P HA -0.187 nan 4.420 nan 0.000 0.216 165 P C 1.182 178.305 177.300 -0.294 0.000 1.157 165 P CA 1.515 64.579 63.100 -0.060 0.000 0.880 165 P CB -0.063 31.699 31.700 0.104 0.000 0.791 166 I N -1.548 118.784 120.570 -0.397 0.000 2.163 166 I HA -0.247 3.923 4.170 0.000 0.000 0.243 166 I C 2.293 178.242 176.117 -0.281 0.000 1.085 166 I CA 1.459 62.474 61.300 -0.474 0.000 1.347 166 I CB -0.670 37.025 38.000 -0.509 0.000 1.044 166 I HN -0.094 nan 8.210 nan 0.000 0.408 167 L N -0.444 120.675 121.223 -0.173 0.000 2.141 167 L HA -0.197 4.143 4.340 0.000 0.000 0.209 167 L C 2.504 179.314 176.870 -0.099 0.000 1.094 167 L CA 0.901 55.677 54.840 -0.106 0.000 0.763 167 L CB -0.372 41.657 42.059 -0.050 0.000 0.908 167 L HN 0.312 nan 8.230 nan 0.000 0.437 168 M N -0.948 118.593 119.600 -0.099 0.000 2.419 168 M HA 0.091 4.571 4.480 0.000 0.000 0.264 168 M C 1.594 177.819 176.300 -0.124 0.000 1.082 168 M CA 1.158 56.410 55.300 -0.080 0.000 1.119 168 M CB -0.781 31.799 32.600 -0.033 0.000 1.398 168 M HN 0.421 nan 8.290 nan 0.000 0.453 169 G N 1.501 110.182 108.800 -0.198 0.000 2.134 169 G HA2 -0.183 3.777 3.960 0.000 0.000 0.209 169 G HA3 -0.183 3.777 3.960 0.000 0.000 0.209 169 G C 0.098 174.829 174.900 -0.282 0.000 0.993 169 G CA 0.396 45.355 45.100 -0.234 0.000 0.669 169 G HN 0.714 nan 8.290 nan 0.000 0.519 170 S N -2.209 113.298 115.700 -0.322 0.000 2.556 170 S HA 0.479 4.950 4.470 0.000 0.000 0.280 170 S C 0.318 174.761 174.600 -0.262 0.000 1.141 170 S CA -0.061 57.950 58.200 -0.316 0.000 0.883 170 S CB 0.301 63.420 63.200 -0.134 0.000 1.103 170 S HN 0.502 nan 8.310 nan 0.000 0.453 171 W N 1.748 123.023 121.300 -0.042 0.000 2.525 171 W HA -0.023 4.637 4.660 0.000 0.000 0.259 171 W C 2.624 179.000 176.519 -0.238 0.000 1.253 171 W CA 0.669 57.956 57.345 -0.098 0.000 1.262 171 W CB -0.087 29.343 29.460 -0.048 0.000 1.122 171 W HN 0.939 nan 8.180 nan 0.000 0.607 172 S N 0.023 115.745 115.700 0.036 0.000 2.442 172 S HA -0.187 4.283 4.470 0.000 0.000 0.236 172 S C 1.460 176.089 174.600 0.050 0.000 1.007 172 S CA 1.161 59.352 58.200 -0.014 0.000 0.965 172 S CB -0.285 62.928 63.200 0.021 0.000 0.773 172 S HN 0.253 nan 8.310 nan 0.000 0.504 173 E N 1.736 121.996 120.200 0.099 0.000 2.347 173 E HA 0.256 4.606 4.350 0.000 0.000 0.196 173 E C 1.196 178.018 176.600 0.371 0.000 1.008 173 E CA 0.604 57.145 56.400 0.235 0.000 0.852 173 E CB -0.400 29.406 29.700 0.177 0.000 0.783 173 E HN 0.733 nan 8.360 nan 0.000 0.505 174 A N 1.028 123.949 122.820 0.167 0.000 2.310 174 A HA 0.277 4.597 4.320 0.000 0.000 0.260 174 A C 0.393 177.847 177.584 -0.216 0.000 1.112 174 A CA -0.404 51.686 52.037 0.088 0.000 0.804 174 A CB 0.535 19.672 19.000 0.228 0.000 1.081 174 A HN -0.036 nan 8.150 nan 0.000 0.499 175 V N 2.288 121.932 119.914 -0.451 0.000 2.546 175 V HA 0.337 4.457 4.120 0.000 0.000 0.284 175 V C -1.910 173.970 176.094 -0.356 0.000 1.050 175 V CA -1.133 60.652 62.300 -0.859 0.000 0.981 175 V CB 1.029 32.336 31.823 -0.859 0.000 0.990 175 V HN 0.841 nan 8.190 nan 0.000 0.474 176 P HA 0.229 nan 4.420 nan 0.000 0.277 176 P C -1.339 175.930 177.300 -0.051 0.000 1.240 176 P CA -0.399 62.663 63.100 -0.063 0.000 0.798 176 P CB 0.462 32.215 31.700 0.089 0.000 0.979 177 Y N 0.706 121.220 120.300 0.357 0.000 2.595 177 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 177 Y C 1.369 177.467 175.900 0.330 0.000 1.025 177 Y CA 0.128 58.379 58.100 0.250 0.000 1.295 177 Y CB 0.386 38.918 38.460 0.120 0.000 1.147 177 Y HN 0.519 nan 8.280 nan 0.000 0.515 178 G N 1.809 110.837 108.800 0.380 0.000 2.616 178 G HA2 0.308 4.268 3.960 0.000 0.000 0.294 178 G HA3 0.308 4.268 3.960 0.000 0.000 0.294 178 G C -0.105 174.928 174.900 0.222 0.000 1.489 178 G CA -0.773 44.556 45.100 0.382 0.000 0.836 178 G HN 0.275 nan 8.290 nan 0.000 0.527 179 I N 0.641 121.247 120.570 0.060 0.000 2.072 179 I HA -0.025 4.145 4.170 0.000 0.000 0.235 179 I C 2.557 178.787 176.117 0.188 0.000 1.058 179 I CA 1.435 62.685 61.300 -0.083 0.000 1.320 179 I CB -1.041 36.532 38.000 -0.713 0.000 1.047 179 I HN 0.445 nan 8.210 nan 0.000 0.397 180 F N 1.808 121.725 119.950 -0.055 0.000 2.186 180 F HA -0.129 4.399 4.527 0.000 0.000 0.299 180 F C 2.994 178.825 175.800 0.052 0.000 1.090 180 F CA 1.175 59.138 58.000 -0.061 0.000 1.307 180 F CB -1.652 37.213 39.000 -0.225 0.000 1.019 180 F HN 0.205 nan 8.300 nan 0.000 0.489 181 S N -0.194 115.686 115.700 0.300 0.000 2.402 181 S HA -0.220 4.250 4.470 0.000 0.000 0.229 181 S C 2.094 176.892 174.600 0.330 0.000 1.021 181 S CA 1.291 59.660 58.200 0.282 0.000 0.974 181 S CB -1.171 62.188 63.200 0.266 0.000 0.800 181 S HN 0.634 nan 8.310 nan 0.000 0.484 182 H N 1.549 120.744 119.070 0.209 0.000 2.423 182 H HA 0.069 4.625 4.556 0.000 0.000 0.297 182 H C 1.829 177.327 175.328 0.284 0.000 1.075 182 H CA 1.094 57.269 56.048 0.212 0.000 1.342 182 H CB -0.641 29.197 29.762 0.126 0.000 1.395 182 H HN 0.321 nan 8.280 nan 0.000 0.530 183 L N 1.957 123.113 121.223 -0.112 0.000 2.027 183 L HA -0.130 4.210 4.340 0.000 0.000 0.206 183 L C 2.206 179.110 176.870 0.058 0.000 1.074 183 L CA 1.677 56.457 54.840 -0.100 0.000 0.745 183 L CB -0.998 41.029 42.059 -0.053 0.000 0.898 183 L HN 0.209 nan 8.230 nan 0.000 0.433 184 D N -1.715 118.755 120.400 0.117 0.000 2.123 184 D HA -0.275 4.365 4.640 0.000 0.000 0.196 184 D C 1.983 178.382 176.300 0.165 0.000 0.992 184 D CA 1.123 55.193 54.000 0.116 0.000 0.833 184 D CB -0.408 40.470 40.800 0.131 0.000 0.954 184 D HN 0.448 nan 8.370 nan 0.000 0.455 185 W N 1.746 123.092 121.300 0.077 0.000 2.318 185 W HA -0.260 4.400 4.660 0.000 0.000 0.313 185 W C 2.283 178.882 176.519 0.132 0.000 1.221 185 W CA 2.471 59.883 57.345 0.112 0.000 1.266 185 W CB -0.435 29.105 29.460 0.133 0.000 1.150 185 W HN -0.128 nan 8.180 nan 0.000 0.496 186 T N 0.120 114.884 114.554 0.349 0.000 2.674 186 T HA -0.298 4.052 4.350 0.000 0.000 0.265 186 T C 1.701 176.419 174.700 0.029 0.000 1.039 186 T CA 1.623 63.831 62.100 0.180 0.000 1.150 186 T CB -0.862 68.115 68.868 0.181 0.000 0.864 186 T HN 0.412 nan 8.240 nan 0.000 0.427 187 N N 1.249 119.963 118.700 0.024 0.000 2.043 187 N HA -0.205 4.535 4.740 0.000 0.000 0.193 187 N C 2.002 177.485 175.510 -0.046 0.000 1.037 187 N CA 1.365 54.408 53.050 -0.011 0.000 0.851 187 N CB -0.299 38.182 38.487 -0.010 0.000 1.027 187 N HN 0.395 nan 8.380 nan 0.000 0.422 188 N N -0.157 118.500 118.700 -0.071 0.000 2.104 188 N HA -0.207 4.533 4.740 0.000 0.000 0.190 188 N C 1.890 177.288 175.510 -0.188 0.000 1.024 188 N CA 0.917 53.889 53.050 -0.131 0.000 0.853 188 N CB -0.305 38.096 38.487 -0.143 0.000 1.008 188 N HN 0.236 nan 8.380 nan 0.000 0.424 189 F N 1.596 121.285 119.950 -0.435 0.000 2.091 189 F HA -0.226 4.302 4.527 0.000 0.000 0.299 189 F C 2.968 178.742 175.800 -0.042 0.000 1.103 189 F CA 1.918 59.694 58.000 -0.373 0.000 1.228 189 F CB -0.776 37.789 39.000 -0.725 0.000 0.984 189 F HN 0.002 nan 8.300 nan 0.000 0.477 190 S N 0.025 115.811 115.700 0.144 0.000 2.368 190 S HA -0.140 4.331 4.470 0.000 0.000 0.224 190 S C 2.150 176.732 174.600 -0.029 0.000 1.029 190 S CA 1.397 59.643 58.200 0.076 0.000 0.988 190 S CB -0.539 62.639 63.200 -0.036 0.000 0.838 190 S HN 0.426 nan 8.310 nan 0.000 0.462 191 L N 0.957 122.127 121.223 -0.087 0.000 2.042 191 L HA -0.046 4.294 4.340 0.000 0.000 0.210 191 L C 2.455 179.231 176.870 -0.158 0.000 1.076 191 L CA 1.042 55.813 54.840 -0.115 0.000 0.749 191 L CB -0.595 41.398 42.059 -0.111 0.000 0.893 191 L HN 0.227 nan 8.230 nan 0.000 0.432 192 V N -1.136 118.622 119.914 -0.260 0.000 2.970 192 V HA -0.190 3.930 4.120 0.000 0.000 0.260 192 V C 1.509 177.254 176.094 -0.581 0.000 1.100 192 V CA 1.186 63.230 62.300 -0.426 0.000 1.122 192 V CB -0.724 30.767 31.823 -0.553 0.000 0.721 192 V HN 0.467 nan 8.190 nan 0.000 0.483 193 H N -0.455 118.499 119.070 -0.193 0.000 2.488 193 H HA 0.327 4.884 4.556 0.000 0.000 0.294 193 H C 1.688 177.052 175.328 0.061 0.000 1.088 193 H CA 0.611 56.595 56.048 -0.106 0.000 1.086 193 H CB 0.244 29.955 29.762 -0.085 0.000 1.569 193 H HN 0.413 nan 8.280 nan 0.000 0.548 194 G N 2.212 111.061 108.800 0.081 0.000 2.249 194 G HA2 -0.343 3.617 3.960 0.000 0.000 0.273 194 G HA3 -0.343 3.617 3.960 0.000 0.000 0.273 194 G C -0.008 175.040 174.900 0.246 0.000 1.036 194 G CA 0.724 45.915 45.100 0.151 0.000 0.824 194 G HN 0.794 nan 8.290 nan 0.000 0.504 195 N N -2.393 116.364 118.700 0.096 0.000 3.174 195 N HA -0.140 4.600 4.740 0.000 0.000 0.262 195 N C 0.847 176.275 175.510 -0.136 0.000 1.657 195 N CA 0.221 53.177 53.050 -0.156 0.000 1.671 195 N CB -0.869 37.426 38.487 -0.320 0.000 0.798 195 N HN 0.386 nan 8.380 nan 0.000 0.491 196 L N 4.515 125.606 121.223 -0.221 0.000 2.261 196 L HA -0.044 4.297 4.340 0.000 0.000 0.216 196 L C 1.847 178.518 176.870 -0.332 0.000 1.114 196 L CA 1.734 56.386 54.840 -0.312 0.000 0.777 196 L CB -0.746 41.001 42.059 -0.520 0.000 0.910 196 L HN 0.738 nan 8.230 nan 0.000 0.440 197 F N -3.490 116.282 119.950 -0.296 0.000 2.771 197 F HA -0.055 4.472 4.527 0.000 0.000 0.299 197 F C 1.358 177.048 175.800 -0.184 0.000 1.177 197 F CA 0.172 58.051 58.000 -0.201 0.000 1.450 197 F CB -1.622 37.304 39.000 -0.123 0.000 1.114 197 F HN 0.041 nan 8.300 nan 0.000 0.587 198 Y N 0.192 120.698 120.300 0.343 0.000 2.466 198 Y HA 0.192 4.742 4.550 0.000 0.000 0.272 198 Y C 0.834 176.844 175.900 0.183 0.000 1.169 198 Y CA -0.872 57.444 58.100 0.360 0.000 1.285 198 Y CB -0.844 37.898 38.460 0.469 0.000 1.078 198 Y HN 0.074 nan 8.280 nan 0.000 0.523 199 N N 2.821 121.442 118.700 -0.131 0.000 2.401 199 N HA 0.052 4.792 4.740 0.000 0.000 0.255 199 N C -1.852 173.429 175.510 -0.381 0.000 1.110 199 N CA -1.969 50.540 53.050 -0.901 0.000 0.949 199 N CB 1.308 38.951 38.487 -1.406 0.000 1.110 199 N HN -0.003 nan 8.380 nan 0.000 0.490 200 P HA -0.103 nan 4.420 nan 0.000 0.218 200 P C 1.100 178.231 177.300 -0.281 0.000 1.149 200 P CA 1.112 64.088 63.100 -0.208 0.000 0.817 200 P CB 0.021 31.598 31.700 -0.206 0.000 0.785 201 F N -0.872 118.966 119.950 -0.186 0.000 2.293 201 F HA -0.113 4.414 4.527 0.000 0.000 0.300 201 F C 2.811 178.584 175.800 -0.046 0.000 1.086 201 F CA 1.079 59.032 58.000 -0.079 0.000 1.375 201 F CB -1.167 37.786 39.000 -0.078 0.000 1.045 201 F HN 0.110 nan 8.300 nan 0.000 0.516 202 H N -0.256 118.780 119.070 -0.057 0.000 2.363 202 H HA -0.043 4.513 4.556 0.000 0.000 0.301 202 H C 2.400 177.695 175.328 -0.055 0.000 1.074 202 H CA 1.420 57.434 56.048 -0.057 0.000 1.354 202 H CB -0.382 29.313 29.762 -0.110 0.000 1.397 202 H HN 0.314 nan 8.280 nan 0.000 0.516 203 G N 0.933 109.723 108.800 -0.017 0.000 2.432 203 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 203 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 203 G C 1.997 176.794 174.900 -0.172 0.000 1.135 203 G CA 0.484 45.526 45.100 -0.097 0.000 0.767 203 G HN 0.319 nan 8.290 nan 0.000 0.550 204 L N 0.384 121.539 121.223 -0.113 0.000 2.027 204 L HA -0.058 4.282 4.340 0.000 0.000 0.206 204 L C 3.104 179.962 176.870 -0.020 0.000 1.074 204 L CA 1.250 56.026 54.840 -0.107 0.000 0.745 204 L CB -0.440 41.665 42.059 0.077 0.000 0.898 204 L HN 0.323 nan 8.230 nan 0.000 0.433 205 S N 0.360 116.105 115.700 0.076 0.000 2.387 205 S HA -0.223 4.247 4.470 0.000 0.000 0.230 205 S C 1.961 176.509 174.600 -0.086 0.000 1.035 205 S CA 1.855 60.115 58.200 0.101 0.000 1.014 205 S CB -0.332 62.885 63.200 0.029 0.000 0.836 205 S HN 0.447 nan 8.310 nan 0.000 0.466 206 I N 0.841 121.222 120.570 -0.315 0.000 2.439 206 I HA 0.176 4.346 4.170 0.000 0.000 0.251 206 I C 2.221 177.988 176.117 -0.583 0.000 1.139 206 I CA 1.483 62.467 61.300 -0.527 0.000 1.438 206 I CB -0.809 36.762 38.000 -0.716 0.000 1.085 206 I HN 0.201 nan 8.210 nan 0.000 0.427 207 A N 0.968 123.525 122.820 -0.439 0.000 1.908 207 A HA -0.158 4.162 4.320 0.000 0.000 0.218 207 A C 1.999 179.404 177.584 -0.298 0.000 1.181 207 A CA 2.101 53.903 52.037 -0.391 0.000 0.627 207 A CB -1.377 17.314 19.000 -0.514 0.000 0.818 207 A HN 0.538 nan 8.150 nan 0.000 0.445 208 F N -0.986 118.953 119.950 -0.017 0.000 2.259 208 F HA -0.024 4.503 4.527 0.000 0.000 0.298 208 F C 1.974 177.806 175.800 0.054 0.000 1.088 208 F CA 0.963 58.992 58.000 0.048 0.000 1.358 208 F CB -0.650 38.394 39.000 0.073 0.000 1.040 208 F HN 0.241 nan 8.300 nan 0.000 0.505 209 L N -1.086 120.217 121.223 0.133 0.000 2.044 209 L HA -0.182 4.158 4.340 0.000 0.000 0.205 209 L C 2.219 179.228 176.870 0.232 0.000 1.075 209 L CA 1.793 56.713 54.840 0.132 0.000 0.747 209 L CB -0.984 41.095 42.059 0.034 0.000 0.903 209 L HN 0.022 nan 8.230 nan 0.000 0.435 210 Y N 0.092 120.426 120.300 0.057 0.000 2.181 210 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 210 Y C 2.569 178.504 175.900 0.060 0.000 1.146 210 Y CA 0.771 58.897 58.100 0.043 0.000 1.164 210 Y CB -1.612 36.852 38.460 0.006 0.000 0.982 210 Y HN 0.254 nan 8.280 nan 0.000 0.515 211 G N -1.417 107.523 108.800 0.232 0.000 2.443 211 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 211 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 211 G C 1.992 176.998 174.900 0.176 0.000 1.131 211 G CA 1.198 46.400 45.100 0.170 0.000 0.775 211 G HN 0.442 nan 8.290 nan 0.000 0.547 212 S N 0.536 116.362 115.700 0.209 0.000 2.428 212 S HA 0.235 4.706 4.470 0.000 0.000 0.230 212 S C 2.576 177.298 174.600 0.204 0.000 1.014 212 S CA 1.376 59.691 58.200 0.191 0.000 0.957 212 S CB -0.236 63.081 63.200 0.194 0.000 0.784 212 S HN 0.467 nan 8.310 nan 0.000 0.499 213 A N 1.485 124.424 122.820 0.199 0.000 1.930 213 A HA 0.188 4.508 4.320 0.000 0.000 0.215 213 A C 2.104 179.777 177.584 0.148 0.000 1.176 213 A CA 1.250 53.396 52.037 0.181 0.000 0.632 213 A CB -0.830 18.255 19.000 0.141 0.000 0.819 213 A HN 0.588 nan 8.150 nan 0.000 0.445 214 L N -0.502 120.793 121.223 0.120 0.000 2.012 214 L HA -0.131 4.209 4.340 0.000 0.000 0.210 214 L C 2.163 179.073 176.870 0.067 0.000 1.073 214 L CA 2.225 57.112 54.840 0.077 0.000 0.748 214 L CB -0.737 41.355 42.059 0.056 0.000 0.891 214 L HN 0.299 nan 8.230 nan 0.000 0.431 215 L N -1.530 119.734 121.223 0.069 0.000 2.056 215 L HA -0.124 4.217 4.340 0.000 0.000 0.207 215 L C 2.282 179.234 176.870 0.137 0.000 1.078 215 L CA 1.629 56.478 54.840 0.016 0.000 0.749 215 L CB -0.987 41.065 42.059 -0.012 0.000 0.901 215 L HN 0.286 nan 8.230 nan 0.000 0.433 216 F N 0.255 120.235 119.950 0.051 0.000 2.186 216 F HA -0.057 4.470 4.527 0.000 0.000 0.299 216 F C 2.419 178.256 175.800 0.063 0.000 1.090 216 F CA 0.733 58.782 58.000 0.080 0.000 1.307 216 F CB -1.042 38.009 39.000 0.085 0.000 1.019 216 F HN 0.201 nan 8.300 nan 0.000 0.489 217 A N -0.011 122.946 122.820 0.228 0.000 1.877 217 A HA -0.237 4.083 4.320 0.000 0.000 0.216 217 A C 2.344 180.007 177.584 0.132 0.000 1.186 217 A CA 1.910 54.016 52.037 0.115 0.000 0.620 217 A CB -0.766 18.284 19.000 0.084 0.000 0.822 217 A HN 0.374 nan 8.150 nan 0.000 0.443 218 M N -1.875 117.805 119.600 0.134 0.000 2.065 218 M HA -0.211 4.270 4.480 0.000 0.000 0.259 218 M C 2.320 178.730 176.300 0.183 0.000 1.069 218 M CA 2.237 57.626 55.300 0.148 0.000 1.110 218 M CB -0.545 31.962 32.600 -0.154 0.000 1.328 218 M HN 0.711 nan 8.290 nan 0.000 0.405 219 H N -0.240 118.871 119.070 0.069 0.000 2.333 219 H HA -0.009 4.548 4.556 0.000 0.000 0.302 219 H C 1.982 177.397 175.328 0.146 0.000 1.075 219 H CA 2.089 58.184 56.048 0.078 0.000 1.348 219 H CB -0.634 29.142 29.762 0.023 0.000 1.393 219 H HN 0.308 nan 8.280 nan 0.000 0.509 220 G N -0.107 108.764 108.800 0.120 0.000 2.418 220 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 220 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 220 G C 1.888 176.727 174.900 -0.101 0.000 1.158 220 G CA 0.964 46.033 45.100 -0.052 0.000 0.771 220 G HN 0.612 nan 8.290 nan 0.000 0.545 221 A N 0.206 123.001 122.820 -0.041 0.000 1.930 221 A HA 0.036 4.357 4.320 0.000 0.000 0.217 221 A C 2.529 180.052 177.584 -0.101 0.000 1.175 221 A CA 2.332 54.325 52.037 -0.073 0.000 0.627 221 A CB -0.849 18.130 19.000 -0.035 0.000 0.815 221 A HN 0.286 nan 8.150 nan 0.000 0.443 222 T N 0.706 115.237 114.554 -0.038 0.000 2.674 222 T HA -0.125 4.225 4.350 0.000 0.000 0.265 222 T C 1.804 176.459 174.700 -0.076 0.000 1.039 222 T CA 1.530 63.610 62.100 -0.035 0.000 1.150 222 T CB -0.311 68.673 68.868 0.193 0.000 0.864 222 T HN 0.291 nan 8.240 nan 0.000 0.427 223 I N 1.242 121.732 120.570 -0.133 0.000 2.208 223 I HA -0.099 4.071 4.170 0.000 0.000 0.245 223 I C 2.370 178.425 176.117 -0.103 0.000 1.097 223 I CA 1.308 62.532 61.300 -0.126 0.000 1.363 223 I CB -1.342 36.521 38.000 -0.228 0.000 1.051 223 I HN 0.282 nan 8.210 nan 0.000 0.413 224 L N 0.483 121.625 121.223 -0.135 0.000 2.093 224 L HA -0.151 4.189 4.340 0.000 0.000 0.208 224 L C 2.770 179.560 176.870 -0.134 0.000 1.085 224 L CA 1.256 56.009 54.840 -0.145 0.000 0.755 224 L CB -0.756 41.199 42.059 -0.175 0.000 0.904 224 L HN 0.176 nan 8.230 nan 0.000 0.435 225 A N 0.139 122.881 122.820 -0.131 0.000 1.972 225 A HA -0.127 4.193 4.320 0.000 0.000 0.219 225 A C 1.938 179.495 177.584 -0.045 0.000 1.169 225 A CA 1.796 53.759 52.037 -0.123 0.000 0.635 225 A CB -0.617 18.272 19.000 -0.184 0.000 0.810 225 A HN 0.362 nan 8.150 nan 0.000 0.446 226 V N -1.734 118.187 119.914 0.012 0.000 3.342 226 V HA 0.137 4.257 4.120 0.000 0.000 0.322 226 V C 1.561 177.712 176.094 0.094 0.000 1.370 226 V CA 0.900 63.312 62.300 0.186 0.000 1.170 226 V CB -0.743 31.220 31.823 0.233 0.000 1.101 226 V HN 0.555 nan 8.190 nan 0.000 0.442 227 S N 2.187 117.862 115.700 -0.042 0.000 2.453 227 S HA -0.187 4.283 4.470 0.000 0.000 0.231 227 S C 1.921 176.447 174.600 -0.123 0.000 1.005 227 S CA 1.018 59.182 58.200 -0.059 0.000 0.949 227 S CB -0.680 62.472 63.200 -0.080 0.000 0.774 227 S HN 0.861 nan 8.310 nan 0.000 0.510 228 R N 0.251 120.579 120.500 -0.287 0.000 2.357 228 R HA 0.087 4.427 4.340 0.000 0.000 0.202 228 R C 0.186 176.121 176.300 -0.609 0.000 1.047 228 R CA 0.898 56.715 56.100 -0.472 0.000 1.034 228 R CB -0.715 29.178 30.300 -0.678 0.000 0.875 228 R HN 0.567 nan 8.270 nan 0.000 0.473 229 F N -0.211 119.735 119.950 -0.006 0.000 2.775 229 F HA 0.433 4.960 4.527 0.000 0.000 0.313 229 F C 1.103 176.902 175.800 -0.001 0.000 1.121 229 F CA -0.198 57.800 58.000 -0.002 0.000 1.206 229 F CB 1.435 40.431 39.000 -0.006 0.000 1.052 229 F HN 0.158 nan 8.300 nan 0.000 0.524 230 G N 0.760 109.616 108.800 0.094 0.000 2.160 230 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 230 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 230 G C 1.400 176.346 174.900 0.076 0.000 1.008 230 G CA 0.205 45.346 45.100 0.069 0.000 0.724 230 G HN 0.665 nan 8.290 nan 0.000 0.514 231 G N 0.968 109.826 108.800 0.096 0.000 2.485 231 G HA2 -0.120 3.841 3.960 0.000 0.000 0.221 231 G HA3 -0.120 3.841 3.960 0.000 0.000 0.221 231 G C 1.461 176.397 174.900 0.059 0.000 1.115 231 G CA 1.580 46.732 45.100 0.086 0.000 0.751 231 G HN 0.890 nan 8.290 nan 0.000 0.567 232 E N 0.912 121.130 120.200 0.031 0.000 2.482 232 E HA -0.049 4.302 4.350 0.000 0.000 0.196 232 E C 0.974 177.590 176.600 0.027 0.000 1.047 232 E CA -0.056 56.357 56.400 0.022 0.000 0.869 232 E CB -0.190 29.504 29.700 -0.011 0.000 0.836 232 E HN 0.307 nan 8.360 nan 0.000 0.520 233 R N 1.670 122.187 120.500 0.029 0.000 3.710 233 R HA 0.139 4.479 4.340 0.000 0.000 0.201 233 R C 0.799 177.115 176.300 0.027 0.000 1.641 233 R CA -0.015 56.096 56.100 0.020 0.000 1.390 233 R CB 0.111 30.423 30.300 0.019 0.000 1.341 233 R HN 0.253 nan 8.270 nan 0.000 0.728 234 E N 0.847 121.062 120.200 0.025 0.000 2.107 234 E HA -0.168 4.182 4.350 0.000 0.000 0.191 234 E C 1.374 177.976 176.600 0.004 0.000 0.982 234 E CA 0.969 57.394 56.400 0.041 0.000 0.809 234 E CB 0.095 29.824 29.700 0.049 0.000 0.756 234 E HN 0.470 nan 8.360 nan 0.000 0.459 235 L N 0.768 121.972 121.223 -0.030 0.000 2.046 235 L HA -0.199 4.141 4.340 0.000 0.000 0.208 235 L C 2.544 179.407 176.870 -0.012 0.000 1.077 235 L CA 1.117 55.934 54.840 -0.037 0.000 0.747 235 L CB -0.222 41.806 42.059 -0.052 0.000 0.896 235 L HN 0.083 nan 8.230 nan 0.000 0.432 236 E N -0.317 119.881 120.200 -0.002 0.000 2.107 236 E HA -0.186 4.164 4.350 0.000 0.000 0.191 236 E C 2.262 178.872 176.600 0.017 0.000 0.982 236 E CA 0.885 57.288 56.400 0.006 0.000 0.809 236 E CB 0.070 29.774 29.700 0.008 0.000 0.756 236 E HN 0.309 nan 8.360 nan 0.000 0.459 237 Q N -0.159 119.657 119.800 0.027 0.000 2.170 237 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 237 Q C 2.299 178.322 176.000 0.037 0.000 0.976 237 Q CA 1.035 56.861 55.803 0.038 0.000 0.858 237 Q CB -0.057 28.715 28.738 0.056 0.000 0.907 237 Q HN 0.446 nan 8.270 nan 0.000 0.433 238 I N 0.369 120.959 120.570 0.032 0.000 2.233 238 I HA -0.213 3.958 4.170 0.000 0.000 0.243 238 I C 2.323 178.452 176.117 0.020 0.000 1.093 238 I CA 0.987 62.306 61.300 0.031 0.000 1.380 238 I CB -0.346 37.666 38.000 0.019 0.000 1.067 238 I HN 0.048 nan 8.210 nan 0.000 0.413 239 A N -0.813 122.014 122.820 0.011 0.000 2.015 239 A HA -0.177 4.143 4.320 0.000 0.000 0.219 239 A C 0.908 178.499 177.584 0.012 0.000 1.163 239 A CA 1.610 53.652 52.037 0.008 0.000 0.646 239 A CB -0.107 18.895 19.000 0.002 0.000 0.806 239 A HN 0.423 nan 8.150 nan 0.000 0.448 240 D N -1.349 119.060 120.400 0.015 0.000 2.752 240 D HA 0.119 4.759 4.640 0.000 0.000 0.242 240 D C -0.378 175.932 176.300 0.017 0.000 1.295 240 D CA -0.452 53.556 54.000 0.014 0.000 0.846 240 D CB -0.121 40.686 40.800 0.012 0.000 1.454 240 D HN 0.270 nan 8.370 nan 0.000 0.535 241 R N 0.807 121.318 120.500 0.018 0.000 2.500 241 R HA 0.282 4.622 4.340 0.000 0.000 0.281 241 R C 0.289 176.595 176.300 0.009 0.000 0.953 241 R CA 0.820 56.930 56.100 0.018 0.000 1.108 241 R CB 0.253 30.563 30.300 0.016 0.000 0.901 241 R HN 0.364 nan 8.270 nan 0.000 0.410 242 G N 0.737 109.541 108.800 0.006 0.000 3.013 242 G HA2 0.113 4.073 3.960 0.000 0.000 0.278 242 G HA3 0.113 4.073 3.960 0.000 0.000 0.278 242 G C 0.389 175.261 174.900 -0.047 0.000 1.353 242 G CA -0.246 44.850 45.100 -0.006 0.000 1.043 242 G HN 0.564 nan 8.290 nan 0.000 0.523 243 T N -0.361 114.142 114.554 -0.085 0.000 2.881 243 T HA -0.055 4.295 4.350 0.000 0.000 0.270 243 T C 2.551 177.072 174.700 -0.298 0.000 1.068 243 T CA 2.411 64.384 62.100 -0.212 0.000 1.131 243 T CB -0.533 68.163 68.868 -0.287 0.000 0.871 243 T HN 0.668 nan 8.240 nan 0.000 0.479 244 A N 1.128 123.864 122.820 -0.141 0.000 1.865 244 A HA 0.141 4.461 4.320 0.000 0.000 0.217 244 A C 2.725 180.294 177.584 -0.026 0.000 1.191 244 A CA 2.092 54.117 52.037 -0.020 0.000 0.623 244 A CB -1.385 17.700 19.000 0.142 0.000 0.826 244 A HN 0.638 nan 8.150 nan 0.000 0.444 245 A N -0.467 122.351 122.820 -0.004 0.000 1.969 245 A HA -0.138 4.182 4.320 0.000 0.000 0.218 245 A C 1.915 179.489 177.584 -0.017 0.000 1.169 245 A CA 1.593 53.641 52.037 0.018 0.000 0.635 245 A CB -0.465 18.556 19.000 0.035 0.000 0.810 245 A HN 0.673 nan 8.150 nan 0.000 0.445 246 E N -0.355 119.804 120.200 -0.068 0.000 2.072 246 E HA -0.142 4.209 4.350 0.000 0.000 0.190 246 E C 2.296 178.802 176.600 -0.158 0.000 0.982 246 E CA 0.919 57.261 56.400 -0.098 0.000 0.803 246 E CB -0.181 29.454 29.700 -0.107 0.000 0.755 246 E HN 0.568 nan 8.360 nan 0.000 0.453 247 R N 0.889 121.265 120.500 -0.206 0.000 2.096 247 R HA -0.068 4.272 4.340 0.000 0.000 0.235 247 R C 2.427 178.638 176.300 -0.149 0.000 1.127 247 R CA 1.066 57.024 56.100 -0.237 0.000 0.968 247 R CB -0.379 29.747 30.300 -0.289 0.000 0.861 247 R HN 0.087 nan 8.270 nan 0.000 0.440 248 A N 1.752 124.538 122.820 -0.057 0.000 1.865 248 A HA -0.152 4.168 4.320 0.000 0.000 0.217 248 A C 2.463 180.119 177.584 0.121 0.000 1.191 248 A CA 1.820 53.887 52.037 0.050 0.000 0.623 248 A CB -0.797 18.264 19.000 0.102 0.000 0.826 248 A HN 0.395 nan 8.150 nan 0.000 0.444 249 A N -0.480 122.370 122.820 0.051 0.000 1.908 249 A HA -0.056 4.264 4.320 0.000 0.000 0.218 249 A C 2.165 179.709 177.584 -0.068 0.000 1.181 249 A CA 1.606 53.671 52.037 0.047 0.000 0.627 249 A CB -0.593 18.415 19.000 0.013 0.000 0.818 249 A HN 0.484 nan 8.150 nan 0.000 0.445 250 L N -2.203 118.863 121.223 -0.262 0.000 2.240 250 L HA -0.058 4.282 4.340 0.000 0.000 0.211 250 L C 2.383 178.777 176.870 -0.793 0.000 1.106 250 L CA 0.920 55.364 54.840 -0.661 0.000 0.793 250 L CB -0.470 41.005 42.059 -0.973 0.000 0.927 250 L HN 0.506 nan 8.230 nan 0.000 0.446 251 F N 0.282 119.873 119.950 -0.599 0.000 2.065 251 F HA -0.268 4.259 4.527 0.000 0.000 0.298 251 F C 1.993 177.479 175.800 -0.524 0.000 1.112 251 F CA 1.761 59.415 58.000 -0.577 0.000 1.212 251 F CB -0.395 38.214 39.000 -0.651 0.000 0.975 251 F HN -0.023 nan 8.300 nan 0.000 0.476 252 W N 0.356 121.646 121.300 -0.017 0.000 2.418 252 W HA -0.029 4.632 4.660 0.000 0.000 0.292 252 W C 2.796 179.201 176.519 -0.191 0.000 1.213 252 W CA 1.204 58.485 57.345 -0.108 0.000 1.283 252 W CB -0.542 28.852 29.460 -0.111 0.000 1.119 252 W HN -0.103 nan 8.180 nan 0.000 0.542 253 R N -0.150 120.360 120.500 0.017 0.000 2.083 253 R HA -0.199 4.141 4.340 0.000 0.000 0.237 253 R C 1.951 178.364 176.300 0.188 0.000 1.137 253 R CA 2.197 58.345 56.100 0.081 0.000 0.951 253 R CB -0.741 29.598 30.300 0.065 0.000 0.851 253 R HN 0.115 nan 8.270 nan 0.000 0.434 254 W N 0.349 121.576 121.300 -0.121 0.000 2.374 254 W HA -0.040 4.620 4.660 0.000 0.000 0.288 254 W C 2.150 178.539 176.519 -0.216 0.000 1.218 254 W CA 1.082 58.326 57.345 -0.168 0.000 1.245 254 W CB -1.139 28.192 29.460 -0.215 0.000 1.126 254 W HN 0.154 nan 8.180 nan 0.000 0.545 255 T N 0.695 115.179 114.554 -0.116 0.000 2.735 255 T HA -0.102 4.249 4.350 0.000 0.000 0.256 255 T C 1.687 176.398 174.700 0.017 0.000 1.042 255 T CA 1.897 63.891 62.100 -0.176 0.000 1.147 255 T CB -0.295 68.291 68.868 -0.469 0.000 0.865 255 T HN 0.188 nan 8.240 nan 0.000 0.421 256 M N -0.760 118.899 119.600 0.099 0.000 2.306 256 M HA 0.604 5.084 4.480 0.000 0.000 0.292 256 M C 1.303 177.754 176.300 0.251 0.000 1.018 256 M CA 0.234 55.635 55.300 0.169 0.000 1.007 256 M CB 1.050 33.764 32.600 0.189 0.000 1.510 256 M HN 0.319 nan 8.290 nan 0.000 0.537 257 G N 2.014 110.944 108.800 0.217 0.000 2.176 257 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 257 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 257 G C -0.205 174.923 174.900 0.380 0.000 0.986 257 G CA 0.316 45.576 45.100 0.267 0.000 0.643 257 G HN 0.808 nan 8.290 nan 0.000 0.522 258 F N -0.237 119.776 119.950 0.105 0.000 2.779 258 F HA 0.765 5.293 4.527 0.000 0.000 0.316 258 F C -0.872 174.992 175.800 0.107 0.000 1.164 258 F CA -1.109 56.948 58.000 0.094 0.000 0.924 258 F CB 0.663 39.706 39.000 0.073 0.000 1.348 258 F HN 0.468 nan 8.300 nan 0.000 0.467 259 N N 0.982 119.670 118.700 -0.020 0.000 3.179 259 N HA 0.717 5.457 4.740 0.000 0.000 0.250 259 N C -1.852 173.678 175.510 0.033 0.000 1.507 259 N CA -0.565 52.425 53.050 -0.101 0.000 0.883 259 N CB 1.771 40.281 38.487 0.038 0.000 1.435 259 N HN 1.122 nan 8.380 nan 0.000 0.532 260 A N -0.122 122.712 122.820 0.023 0.000 2.468 260 A HA 0.847 5.168 4.320 0.000 0.000 0.270 260 A C -0.051 177.600 177.584 0.113 0.000 1.217 260 A CA -0.167 51.944 52.037 0.122 0.000 0.908 260 A CB 0.635 19.681 19.000 0.078 0.000 1.423 260 A HN 0.874 nan 8.150 nan 0.000 0.459 261 T N -3.417 111.211 114.554 0.124 0.000 2.940 261 T HA 0.447 4.797 4.350 0.000 0.000 0.288 261 T C 0.881 175.646 174.700 0.108 0.000 1.045 261 T CA -0.083 62.078 62.100 0.103 0.000 1.018 261 T CB 0.986 69.911 68.868 0.095 0.000 1.151 261 T HN 0.479 nan 8.240 nan 0.000 0.529 262 M N 0.425 120.095 119.600 0.116 0.000 2.149 262 M HA -0.030 4.451 4.480 0.000 0.000 0.261 262 M C 2.126 178.561 176.300 0.226 0.000 1.064 262 M CA 1.809 57.209 55.300 0.167 0.000 1.102 262 M CB -0.805 31.880 32.600 0.141 0.000 1.369 262 M HN 0.895 nan 8.290 nan 0.000 0.408 263 E N -1.393 118.899 120.200 0.154 0.000 2.051 263 E HA -0.087 4.263 4.350 0.000 0.000 0.189 263 E C 1.924 178.614 176.600 0.150 0.000 0.979 263 E CA 1.100 57.590 56.400 0.150 0.000 0.803 263 E CB -0.466 29.279 29.700 0.073 0.000 0.761 263 E HN 0.607 nan 8.360 nan 0.000 0.451 264 G N 1.232 110.100 108.800 0.113 0.000 2.443 264 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 264 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 264 G C 1.499 176.485 174.900 0.143 0.000 1.131 264 G CA 0.460 45.620 45.100 0.100 0.000 0.775 264 G HN 0.284 nan 8.290 nan 0.000 0.547 265 I N 1.000 121.622 120.570 0.086 0.000 2.264 265 I HA -0.159 4.011 4.170 0.000 0.000 0.248 265 I C 2.312 178.262 176.117 -0.278 0.000 1.111 265 I CA 1.169 62.422 61.300 -0.079 0.000 1.382 265 I CB -0.468 37.341 38.000 -0.318 0.000 1.060 265 I HN 0.303 nan 8.210 nan 0.000 0.418 266 H N -0.341 118.674 119.070 -0.091 0.000 2.491 266 H HA 0.034 4.590 4.556 0.000 0.000 0.290 266 H C 2.220 177.521 175.328 -0.044 0.000 1.050 266 H CA 1.116 57.089 56.048 -0.126 0.000 1.309 266 H CB -0.055 29.633 29.762 -0.124 0.000 1.392 266 H HN 0.318 nan 8.280 nan 0.000 0.554 267 R N -0.687 119.865 120.500 0.087 0.000 2.080 267 R HA -0.087 4.254 4.340 0.000 0.000 0.222 267 R C 1.604 178.015 176.300 0.185 0.000 1.107 267 R CA 1.035 57.212 56.100 0.128 0.000 0.980 267 R CB -0.368 29.977 30.300 0.075 0.000 0.879 267 R HN 0.365 nan 8.270 nan 0.000 0.439 268 W N 1.606 122.941 121.300 0.059 0.000 2.318 268 W HA -0.217 4.444 4.660 0.000 0.000 0.313 268 W C 2.639 179.168 176.519 0.017 0.000 1.221 268 W CA 1.380 58.754 57.345 0.048 0.000 1.266 268 W CB -0.372 29.064 29.460 -0.040 0.000 1.150 268 W HN 0.191 nan 8.180 nan 0.000 0.496 269 A N 0.096 122.989 122.820 0.123 0.000 1.859 269 A HA -0.266 4.054 4.320 0.000 0.000 0.217 269 A C 1.899 179.473 177.584 -0.016 0.000 1.198 269 A CA 2.027 54.033 52.037 -0.051 0.000 0.629 269 A CB -1.146 17.703 19.000 -0.252 0.000 0.830 269 A HN 0.215 nan 8.150 nan 0.000 0.446 270 I N -1.661 118.893 120.570 -0.026 0.000 2.208 270 I HA -0.205 3.965 4.170 0.000 0.000 0.245 270 I C 2.098 178.117 176.117 -0.163 0.000 1.097 270 I CA 0.914 62.142 61.300 -0.119 0.000 1.363 270 I CB -0.749 37.151 38.000 -0.166 0.000 1.051 270 I HN 0.561 nan 8.210 nan 0.000 0.413 271 W N -0.859 120.436 121.300 -0.008 0.000 2.453 271 W HA -0.153 4.507 4.660 0.000 0.000 0.289 271 W C 2.543 179.019 176.519 -0.072 0.000 1.215 271 W CA 1.013 58.327 57.345 -0.051 0.000 1.297 271 W CB -0.533 28.880 29.460 -0.079 0.000 1.113 271 W HN 0.099 nan 8.180 nan 0.000 0.551 272 M N 1.177 120.928 119.600 0.252 0.000 2.073 272 M HA -0.178 4.303 4.480 0.000 0.000 0.258 272 M C 2.137 178.519 176.300 0.136 0.000 1.070 272 M CA 2.534 57.975 55.300 0.235 0.000 1.103 272 M CB -1.003 31.754 32.600 0.262 0.000 1.321 272 M HN -0.033 nan 8.290 nan 0.000 0.405 273 A N -0.695 122.175 122.820 0.083 0.000 1.858 273 A HA -0.122 4.198 4.320 0.000 0.000 0.216 273 A C 2.224 179.825 177.584 0.027 0.000 1.190 273 A CA 2.522 54.595 52.037 0.060 0.000 0.617 273 A CB -1.768 17.247 19.000 0.024 0.000 0.827 273 A HN 0.732 nan 8.150 nan 0.000 0.443 274 V N -1.600 118.293 119.914 -0.036 0.000 2.626 274 V HA -0.128 3.992 4.120 0.000 0.000 0.252 274 V C 2.108 178.185 176.094 -0.028 0.000 1.067 274 V CA 1.992 64.262 62.300 -0.049 0.000 1.081 274 V CB -0.790 30.931 31.823 -0.171 0.000 0.686 274 V HN 0.433 nan 8.190 nan 0.000 0.468 275 L N -0.324 120.832 121.223 -0.110 0.000 2.376 275 L HA -0.051 4.289 4.340 0.000 0.000 0.219 275 L C 2.592 179.416 176.870 -0.077 0.000 1.133 275 L CA 0.882 55.560 54.840 -0.270 0.000 0.816 275 L CB -0.433 41.027 42.059 -0.998 0.000 0.933 275 L HN 0.264 nan 8.230 nan 0.000 0.449 276 V N 0.149 120.101 119.914 0.062 0.000 2.219 276 V HA -0.355 3.765 4.120 0.000 0.000 0.248 276 V C 2.631 178.824 176.094 0.165 0.000 1.053 276 V CA 2.704 65.112 62.300 0.180 0.000 1.009 276 V CB -1.022 30.895 31.823 0.155 0.000 0.636 276 V HN 0.674 nan 8.190 nan 0.000 0.445 277 T N -2.355 112.291 114.554 0.153 0.000 3.043 277 T HA 0.068 4.418 4.350 0.000 0.000 0.263 277 T C 1.828 176.719 174.700 0.319 0.000 1.094 277 T CA 0.732 62.949 62.100 0.194 0.000 1.127 277 T CB -0.224 68.754 68.868 0.184 0.000 0.905 277 T HN 0.302 nan 8.240 nan 0.000 0.490 278 L N 1.852 123.233 121.223 0.263 0.000 2.005 278 L HA -0.076 4.264 4.340 0.000 0.000 0.207 278 L C 3.345 180.416 176.870 0.335 0.000 1.072 278 L CA 1.958 56.968 54.840 0.282 0.000 0.744 278 L CB -1.130 40.978 42.059 0.082 0.000 0.895 278 L HN 0.488 nan 8.230 nan 0.000 0.433 279 T N -3.037 111.682 114.554 0.277 0.000 2.821 279 T HA -0.088 4.262 4.350 0.000 0.000 0.267 279 T C 1.923 176.795 174.700 0.286 0.000 1.046 279 T CA 0.915 63.236 62.100 0.368 0.000 1.139 279 T CB -1.022 68.141 68.868 0.491 0.000 0.871 279 T HN 0.386 nan 8.240 nan 0.000 0.454 280 G N 1.716 110.653 108.800 0.228 0.000 2.514 280 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 280 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 280 G C 1.793 176.725 174.900 0.054 0.000 1.198 280 G CA 0.849 46.029 45.100 0.133 0.000 0.780 280 G HN 0.670 nan 8.290 nan 0.000 0.565 281 G N 0.841 109.660 108.800 0.031 0.000 2.469 281 G HA2 -0.223 3.738 3.960 0.000 0.000 0.220 281 G HA3 -0.223 3.738 3.960 0.000 0.000 0.220 281 G C 1.805 176.611 174.900 -0.157 0.000 1.136 281 G CA 0.966 45.861 45.100 -0.341 0.000 0.759 281 G HN 0.470 nan 8.290 nan 0.000 0.562 282 I N 1.044 121.708 120.570 0.157 0.000 2.252 282 I HA -0.065 4.106 4.170 0.000 0.000 0.245 282 I C 3.090 179.084 176.117 -0.204 0.000 1.102 282 I CA 0.997 62.268 61.300 -0.048 0.000 1.385 282 I CB -0.457 37.269 38.000 -0.456 0.000 1.064 282 I HN 0.250 nan 8.210 nan 0.000 0.414 283 G N 1.608 110.327 108.800 -0.136 0.000 2.418 283 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 283 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 283 G C 1.661 176.582 174.900 0.036 0.000 1.158 283 G CA 1.107 46.193 45.100 -0.024 0.000 0.771 283 G HN 0.538 nan 8.290 nan 0.000 0.545 284 I N -1.071 119.497 120.570 -0.003 0.000 2.500 284 I HA 0.171 4.341 4.170 0.000 0.000 0.252 284 I C 2.242 178.403 176.117 0.074 0.000 1.142 284 I CA 0.707 62.026 61.300 0.030 0.000 1.451 284 I CB -0.213 37.687 38.000 -0.166 0.000 1.093 284 I HN 0.047 nan 8.210 nan 0.000 0.430 285 L N 0.724 121.932 121.223 -0.025 0.000 2.079 285 L HA -0.076 4.264 4.340 0.000 0.000 0.210 285 L C 2.133 179.040 176.870 0.061 0.000 1.081 285 L CA 1.889 56.723 54.840 -0.010 0.000 0.752 285 L CB -0.596 41.429 42.059 -0.056 0.000 0.896 285 L HN 0.353 nan 8.230 nan 0.000 0.433 286 L N -1.330 119.955 121.223 0.103 0.000 2.313 286 L HA -0.002 4.338 4.340 0.000 0.000 0.214 286 L C 0.945 177.903 176.870 0.147 0.000 1.119 286 L CA -0.004 54.921 54.840 0.142 0.000 0.809 286 L CB -0.386 41.822 42.059 0.249 0.000 0.933 286 L HN 0.037 nan 8.230 nan 0.000 0.449 287 S N 0.293 116.127 115.700 0.223 0.000 2.430 287 S HA 0.376 4.847 4.470 0.000 0.000 0.282 287 S C 1.063 175.612 174.600 -0.085 0.000 1.186 287 S CA 0.492 58.743 58.200 0.085 0.000 1.060 287 S CB 0.761 64.036 63.200 0.125 0.000 0.966 287 S HN 0.569 nan 8.310 nan 0.000 0.501 288 G N 3.265 112.042 108.800 -0.039 0.000 2.317 288 G HA2 -0.360 3.600 3.960 0.000 0.000 0.227 288 G HA3 -0.360 3.600 3.960 0.000 0.000 0.227 288 G C 1.158 176.058 174.900 0.000 0.000 1.042 288 G CA 0.750 45.884 45.100 0.056 0.000 0.623 288 G HN 0.799 nan 8.290 nan 0.000 0.509 289 T N -1.330 113.222 114.554 -0.002 0.000 2.852 289 T HA 0.256 4.606 4.350 0.000 0.000 0.256 289 T C 2.386 177.071 174.700 -0.025 0.000 1.038 289 T CA 2.833 64.927 62.100 -0.009 0.000 1.141 289 T CB -0.016 68.857 68.868 0.007 0.000 0.869 289 T HN 1.607 nan 8.240 nan 0.000 0.439 290 V N -1.057 118.831 119.914 -0.043 0.000 3.539 290 V HA 0.548 4.668 4.120 0.000 0.000 0.262 290 V C -0.018 176.000 176.094 -0.127 0.000 1.381 290 V CA -0.348 61.919 62.300 -0.054 0.000 1.060 290 V CB 0.724 32.538 31.823 -0.016 0.000 0.842 290 V HN 0.278 nan 8.190 nan 0.000 0.445 291 V N 1.959 121.720 119.914 -0.255 0.000 2.443 291 V HA 0.521 4.641 4.120 0.000 0.000 0.293 291 V C 0.185 176.036 176.094 -0.405 0.000 1.021 291 V CA -0.246 61.763 62.300 -0.485 0.000 0.848 291 V CB 1.408 32.485 31.823 -1.243 0.000 0.998 291 V HN 0.278 nan 8.190 nan 0.000 0.424 292 D N 2.365 122.615 120.400 -0.250 0.000 2.249 292 D HA 0.040 4.680 4.640 0.000 0.000 0.205 292 D C 0.642 176.852 176.300 -0.150 0.000 0.962 292 D CA 1.078 54.992 54.000 -0.142 0.000 0.860 292 D CB 0.366 41.103 40.800 -0.104 0.000 0.955 292 D HN 0.492 nan 8.370 nan 0.000 0.505 293 N N -0.541 118.030 118.700 -0.216 0.000 2.599 293 N HA -0.000 4.740 4.740 0.000 0.000 0.283 293 N C -0.188 175.308 175.510 -0.024 0.000 1.160 293 N CA -0.384 52.628 53.050 -0.064 0.000 0.869 293 N CB 0.318 38.821 38.487 0.027 0.000 1.448 293 N HN -0.115 nan 8.380 nan 0.000 0.535 294 W N 1.823 123.270 121.300 0.246 0.000 2.388 294 W HA -0.111 4.549 4.660 0.000 0.000 0.294 294 W C 1.825 178.577 176.519 0.389 0.000 1.212 294 W CA 0.543 58.078 57.345 0.317 0.000 1.271 294 W CB -0.275 29.349 29.460 0.272 0.000 1.126 294 W HN 0.676 nan 8.180 nan 0.000 0.535 295 Y N 0.630 121.168 120.300 0.397 0.000 2.165 295 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 295 Y C 2.204 178.127 175.900 0.038 0.000 1.155 295 Y CA 2.076 60.196 58.100 0.034 0.000 1.164 295 Y CB -0.781 37.673 38.460 -0.009 0.000 0.978 295 Y HN -0.219 nan 8.280 nan 0.000 0.513 296 V N -0.700 119.270 119.914 0.094 0.000 2.307 296 V HA -0.294 3.826 4.120 0.000 0.000 0.245 296 V C 2.101 178.195 176.094 0.001 0.000 1.045 296 V CA 1.957 64.240 62.300 -0.028 0.000 1.024 296 V CB -1.096 30.765 31.823 0.065 0.000 0.651 296 V HN 0.718 nan 8.190 nan 0.000 0.449 297 W N 1.427 122.710 121.300 -0.028 0.000 2.317 297 W HA -0.212 4.449 4.660 0.000 0.000 0.318 297 W C 2.321 178.920 176.519 0.134 0.000 1.227 297 W CA 2.231 59.634 57.345 0.097 0.000 1.269 297 W CB -0.751 28.748 29.460 0.064 0.000 1.155 297 W HN 0.263 nan 8.180 nan 0.000 0.484 298 G N -0.542 108.479 108.800 0.368 0.000 2.470 298 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 298 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 298 G C 1.384 176.156 174.900 -0.215 0.000 1.121 298 G CA 0.887 46.059 45.100 0.119 0.000 0.766 298 G HN 0.313 nan 8.290 nan 0.000 0.553 299 Q N 0.188 119.792 119.800 -0.327 0.000 2.245 299 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 299 Q C 1.897 177.689 176.000 -0.346 0.000 0.955 299 Q CA 0.571 56.159 55.803 -0.358 0.000 0.870 299 Q CB -0.034 28.456 28.738 -0.414 0.000 0.945 299 Q HN 0.494 nan 8.270 nan 0.000 0.461 300 N N -0.329 118.097 118.700 -0.456 0.000 2.414 300 N HA -0.016 4.724 4.740 0.000 0.000 0.177 300 N C 0.036 174.950 175.510 -0.992 0.000 1.062 300 N CA 0.443 53.086 53.050 -0.678 0.000 0.890 300 N CB 0.495 38.542 38.487 -0.733 0.000 1.070 300 N HN 0.302 nan 8.380 nan 0.000 0.454 301 H N -0.952 117.704 119.070 -0.689 0.000 2.336 301 H HA 0.456 5.013 4.556 0.000 0.000 0.230 301 H C 0.514 175.520 175.328 -0.538 0.000 1.426 301 H CA -0.033 55.573 56.048 -0.736 0.000 1.359 301 H CB 0.756 29.741 29.762 -1.296 0.000 1.555 301 H HN 0.255 nan 8.280 nan 0.000 0.512 302 G N 0.198 108.861 108.800 -0.227 0.000 4.103 302 G HA2 -0.116 3.844 3.960 0.000 0.000 0.163 302 G HA3 -0.116 3.844 3.960 0.000 0.000 0.163 302 G C 0.939 175.789 174.900 -0.083 0.000 0.840 302 G CA -0.124 44.921 45.100 -0.092 0.000 0.905 302 G HN 0.179 nan 8.290 nan 0.000 0.377 303 M N 0.705 120.224 119.600 -0.135 0.000 2.538 303 M HA 0.411 4.891 4.480 0.000 0.000 0.259 303 M C 2.460 178.686 176.300 -0.124 0.000 1.217 303 M CA 1.214 56.447 55.300 -0.112 0.000 1.131 303 M CB 0.496 33.026 32.600 -0.117 0.000 1.382 303 M HN 0.311 nan 8.290 nan 0.000 0.520 304 A N 0.965 123.678 122.820 -0.178 0.000 1.984 304 A HA 0.103 4.423 4.320 0.000 0.000 0.214 304 A C -0.847 176.660 177.584 -0.129 0.000 1.173 304 A CA 0.652 52.585 52.037 -0.172 0.000 0.673 304 A CB -1.460 17.394 19.000 -0.244 0.000 0.830 304 A HN 0.326 nan 8.150 nan 0.000 0.453 305 P HA 0.136 nan 4.420 nan 0.000 0.257 305 P C 0.727 178.005 177.300 -0.038 0.000 1.281 305 P CA 0.030 63.095 63.100 -0.058 0.000 0.826 305 P CB -0.001 31.682 31.700 -0.027 0.000 1.237 306 L N -0.889 120.306 121.223 -0.047 0.000 2.675 306 L HA 0.092 4.432 4.340 0.000 0.000 0.238 306 L C 0.882 177.735 176.870 -0.029 0.000 1.155 306 L CA 0.126 54.948 54.840 -0.031 0.000 0.881 306 L CB -0.567 41.473 42.059 -0.032 0.000 1.008 306 L HN -0.063 nan 8.230 nan 0.000 0.443 307 N N 0.000 118.680 118.700 -0.033 0.000 1.763 307 N HA 0.000 4.740 4.740 0.000 0.000 0.220 307 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 307 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667