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 2uwv_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 HGM 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 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 E N 1.241 121.464 120.200 0.038 0.000 2.222 2 E HA 0.510 4.860 4.350 0.000 0.000 0.272 2 E C -0.641 176.014 176.600 0.093 0.000 0.982 2 E CA -0.854 55.581 56.400 0.059 0.000 0.842 2 E CB 1.313 31.033 29.700 0.033 0.000 1.144 2 E HN 0.679 nan 8.360 nan 0.000 0.397 3 Y N 1.807 122.104 120.300 -0.006 0.000 2.620 3 Y HA -0.067 4.483 4.550 0.000 0.000 0.330 3 Y C 0.485 176.375 175.900 -0.016 0.000 1.186 3 Y CA 0.409 58.509 58.100 -0.000 0.000 1.467 3 Y CB 0.619 39.080 38.460 0.002 0.000 1.262 3 Y HN 0.480 nan 8.280 nan 0.000 0.550 4 Q N 3.790 123.223 119.800 -0.612 0.000 2.217 4 Q HA 0.025 4.365 4.340 0.000 0.000 0.217 4 Q C 0.353 175.925 176.000 -0.714 0.000 0.844 4 Q CA 0.357 55.846 55.803 -0.524 0.000 0.957 4 Q CB 0.044 28.628 28.738 -0.256 0.000 1.127 4 Q HN 0.910 nan 8.270 nan 0.000 0.503 5 N N 0.289 118.182 118.700 -1.345 0.000 2.782 5 N HA -0.161 4.579 4.740 0.000 0.000 0.251 5 N C 0.452 175.753 175.510 -0.348 0.000 1.101 5 N CA 0.409 53.006 53.050 -0.755 0.000 0.764 5 N CB -0.854 37.364 38.487 -0.449 0.000 1.122 5 N HN 0.176 nan 8.380 nan 0.000 0.561 6 I N -1.353 119.018 120.570 -0.331 0.000 2.333 6 I HA 0.026 4.196 4.170 0.000 0.000 0.246 6 I C 0.736 176.598 176.117 -0.425 0.000 1.106 6 I CA 1.226 62.292 61.300 -0.389 0.000 1.411 6 I CB -0.684 37.045 38.000 -0.452 0.000 1.082 6 I HN 0.025 nan 8.210 nan 0.000 0.420 7 F N 0.228 120.285 119.950 0.179 0.000 2.546 7 F HA 0.408 4.935 4.527 0.000 0.000 0.320 7 F C 0.831 176.863 175.800 0.386 0.000 1.076 7 F CA -0.981 57.200 58.000 0.303 0.000 0.928 7 F CB 1.166 40.328 39.000 0.269 0.000 1.189 7 F HN -0.314 nan 8.300 nan 0.000 0.465 8 S N 1.229 117.285 115.700 0.593 0.000 2.585 8 S HA 0.101 4.571 4.470 0.000 0.000 0.273 8 S C 0.817 175.704 174.600 0.478 0.000 1.339 8 S CA -0.551 57.923 58.200 0.457 0.000 1.028 8 S CB 1.030 64.404 63.200 0.290 0.000 0.906 8 S HN 0.696 nan 8.310 nan 0.000 0.528 9 Q N 0.220 120.142 119.800 0.203 0.000 2.302 9 Q HA 0.161 4.501 4.340 0.000 0.000 0.202 9 Q C -0.416 175.720 176.000 0.227 0.000 0.936 9 Q CA 0.537 56.431 55.803 0.152 0.000 0.886 9 Q CB 0.257 28.907 28.738 -0.148 0.000 0.986 9 Q HN 0.431 nan 8.270 nan 0.000 0.487 10 V N 1.298 121.282 119.914 0.116 0.000 2.668 10 V HA 0.233 4.353 4.120 0.000 0.000 0.304 10 V C -0.882 175.186 176.094 -0.043 0.000 1.071 10 V CA -0.929 61.392 62.300 0.035 0.000 0.894 10 V CB 1.903 33.724 31.823 -0.003 0.000 1.008 10 V HN 0.091 nan 8.190 nan 0.000 0.425 11 Q N 2.392 122.101 119.800 -0.152 0.000 2.226 11 Q HA 0.833 5.173 4.340 0.000 0.000 0.256 11 Q C -0.697 175.229 176.000 -0.123 0.000 0.962 11 Q CA -0.794 54.897 55.803 -0.186 0.000 0.887 11 Q CB 2.794 31.320 28.738 -0.353 0.000 1.282 11 Q HN 0.776 nan 8.270 nan 0.000 0.449 12 V N -1.285 118.575 119.914 -0.091 0.000 2.962 12 V HA 0.809 4.929 4.120 0.000 0.000 0.313 12 V C -0.934 175.116 176.094 -0.073 0.000 1.099 12 V CA -1.047 61.209 62.300 -0.075 0.000 0.971 12 V CB 2.194 33.987 31.823 -0.051 0.000 1.028 12 V HN 0.846 nan 8.190 nan 0.000 0.430 13 R N 0.843 121.290 120.500 -0.090 0.000 2.771 13 R HA 0.842 5.182 4.340 0.000 0.000 0.274 13 R C -0.303 175.931 176.300 -0.110 0.000 0.987 13 R CA 0.172 56.205 56.100 -0.111 0.000 0.908 13 R CB 2.300 32.470 30.300 -0.217 0.000 1.213 13 R HN 1.333 nan 8.270 nan 0.000 0.468 14 G N 1.758 110.501 108.800 -0.096 0.000 2.975 14 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 14 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 14 G C -2.670 172.183 174.900 -0.078 0.000 1.334 14 G CA -1.077 43.976 45.100 -0.079 0.000 0.843 14 G HN 0.461 nan 8.290 nan 0.000 0.548 15 P HA 0.376 nan 4.420 nan 0.000 0.265 15 P C 0.241 177.579 177.300 0.063 0.000 1.187 15 P CA 0.101 63.194 63.100 -0.012 0.000 0.766 15 P CB 0.492 32.192 31.700 -0.002 0.000 0.820 16 A N 2.483 125.379 122.820 0.127 0.000 2.565 16 A HA 0.006 4.327 4.320 0.000 0.000 0.237 16 A C 0.485 178.152 177.584 0.138 0.000 1.053 16 A CA 0.227 52.424 52.037 0.267 0.000 0.755 16 A CB -0.285 18.878 19.000 0.271 0.000 0.980 16 A HN 0.532 nan 8.150 nan 0.000 0.506 17 D N 2.499 122.973 120.400 0.124 0.000 2.313 17 D HA 0.284 4.924 4.640 0.000 0.000 0.239 17 D C 0.722 177.039 176.300 0.028 0.000 1.142 17 D CA -0.113 53.921 54.000 0.056 0.000 0.847 17 D CB 0.770 41.595 40.800 0.042 0.000 1.082 17 D HN 0.477 nan 8.370 nan 0.000 0.480 18 L N 2.847 124.083 121.223 0.021 0.000 2.567 18 L HA 0.237 4.577 4.340 0.000 0.000 0.225 18 L C 1.371 178.242 176.870 0.002 0.000 1.119 18 L CA 0.251 55.099 54.840 0.012 0.000 0.871 18 L CB -0.512 41.556 42.059 0.015 0.000 1.036 18 L HN 0.620 nan 8.230 nan 0.000 0.459 19 G N 0.344 109.142 108.800 -0.003 0.000 2.712 19 G HA2 -0.176 3.784 3.960 0.000 0.000 0.683 19 G HA3 -0.176 3.784 3.960 0.000 0.000 0.683 19 G C -0.437 174.452 174.900 -0.018 0.000 1.320 19 G CA -0.885 44.206 45.100 -0.015 0.000 0.847 19 G HN -0.135 nan 8.290 nan 0.000 0.553 20 M N 0.299 119.881 119.600 -0.030 0.000 2.241 20 M HA 0.367 4.848 4.480 0.000 0.000 0.335 20 M C 1.662 177.941 176.300 -0.035 0.000 1.122 20 M CA 0.258 55.537 55.300 -0.034 0.000 1.164 20 M CB 0.439 33.011 32.600 -0.047 0.000 1.459 20 M HN 0.693 nan 8.290 nan 0.000 0.461 21 T N 0.062 114.597 114.554 -0.031 0.000 2.904 21 T HA 0.028 4.378 4.350 0.000 0.000 0.243 21 T C 0.664 175.339 174.700 -0.042 0.000 1.024 21 T CA 0.193 62.277 62.100 -0.028 0.000 1.158 21 T CB 0.209 69.066 68.868 -0.018 0.000 0.867 21 T HN 0.607 nan 8.240 nan 0.000 0.429 22 E N 1.110 121.284 120.200 -0.043 0.000 3.439 22 E HA -0.225 4.125 4.350 0.000 0.000 0.385 22 E C 0.175 176.747 176.600 -0.047 0.000 1.557 22 E CA 1.694 58.064 56.400 -0.050 0.000 1.684 22 E CB -1.228 28.430 29.700 -0.069 0.000 1.677 22 E HN 0.361 nan 8.360 nan 0.000 0.455 23 D N 0.828 121.192 120.400 -0.060 0.000 2.368 23 D HA 0.189 4.829 4.640 0.000 0.000 0.218 23 D C -0.262 176.007 176.300 -0.053 0.000 1.112 23 D CA 0.075 54.044 54.000 -0.052 0.000 0.834 23 D CB 0.230 40.995 40.800 -0.058 0.000 0.953 23 D HN -0.033 nan 8.370 nan 0.000 0.505 24 V N 2.069 121.947 119.914 -0.060 0.000 2.585 24 V HA -0.047 4.073 4.120 0.000 0.000 0.296 24 V C 0.917 177.031 176.094 0.033 0.000 1.035 24 V CA -0.572 61.697 62.300 -0.053 0.000 1.084 24 V CB 0.639 32.420 31.823 -0.069 0.000 0.953 24 V HN 0.103 nan 8.190 nan 0.000 0.483 25 N N 4.972 123.732 118.700 0.100 0.000 2.406 25 N HA 0.049 4.789 4.740 0.000 0.000 0.274 25 N C 0.796 176.396 175.510 0.151 0.000 1.249 25 N CA 0.288 53.413 53.050 0.125 0.000 0.951 25 N CB 0.343 38.916 38.487 0.144 0.000 1.241 25 N HN 0.681 nan 8.380 nan 0.000 0.485 26 L N 2.280 123.548 121.223 0.075 0.000 2.362 26 L HA -0.092 4.248 4.340 0.000 0.000 0.219 26 L C 2.036 178.915 176.870 0.016 0.000 1.134 26 L CA 0.723 55.596 54.840 0.054 0.000 0.807 26 L CB -0.362 41.714 42.059 0.027 0.000 0.927 26 L HN 0.560 nan 8.230 nan 0.000 0.447 27 A N 0.171 122.991 122.820 -0.001 0.000 1.969 27 A HA -0.151 4.169 4.320 0.000 0.000 0.218 27 A C 1.762 179.292 177.584 -0.090 0.000 1.169 27 A CA 1.324 53.340 52.037 -0.035 0.000 0.635 27 A CB -0.330 18.652 19.000 -0.030 0.000 0.810 27 A HN 0.398 nan 8.150 nan 0.000 0.445 28 N N -0.102 118.508 118.700 -0.151 0.000 2.449 28 N HA 0.043 4.784 4.740 0.000 0.000 0.191 28 N C 0.137 175.391 175.510 -0.426 0.000 1.161 28 N CA 0.268 53.083 53.050 -0.392 0.000 0.863 28 N CB -0.004 38.030 38.487 -0.755 0.000 0.980 28 N HN 0.425 nan 8.380 nan 0.000 0.458 29 R N 0.678 121.084 120.500 -0.155 0.000 2.346 29 R HA 0.208 4.549 4.340 0.000 0.000 0.311 29 R C 0.659 176.927 176.300 -0.054 0.000 0.983 29 R CA -0.286 55.779 56.100 -0.059 0.000 0.880 29 R CB 1.234 31.559 30.300 0.041 0.000 1.100 29 R HN 0.108 nan 8.270 nan 0.000 0.453 30 S N 1.667 117.340 115.700 -0.046 0.000 2.611 30 S HA 0.146 4.616 4.470 0.000 0.000 0.252 30 S C 0.730 175.320 174.600 -0.017 0.000 1.369 30 S CA -0.259 57.922 58.200 -0.032 0.000 0.975 30 S CB 0.655 63.840 63.200 -0.024 0.000 0.937 30 S HN 0.647 nan 8.310 nan 0.000 0.584 31 G N -0.779 108.014 108.800 -0.012 0.000 2.563 31 G HA2 0.500 4.461 3.960 0.000 0.000 0.283 31 G HA3 0.500 4.461 3.960 0.000 0.000 0.283 31 G C 0.083 174.979 174.900 -0.007 0.000 1.309 31 G CA -0.433 44.665 45.100 -0.002 0.000 1.022 31 G HN 1.533 nan 8.290 nan 0.000 0.501 32 V N -1.030 118.884 119.914 0.001 0.000 2.775 32 V HA 0.674 4.794 4.120 0.000 0.000 0.299 32 V C 1.071 177.144 176.094 -0.035 0.000 1.062 32 V CA -0.217 62.067 62.300 -0.026 0.000 1.063 32 V CB 0.488 32.310 31.823 -0.002 0.000 0.994 32 V HN 0.930 nan 8.190 nan 0.000 0.483 33 G N 3.479 112.225 108.800 -0.090 0.000 2.516 33 G HA2 0.547 4.507 3.960 0.000 0.000 0.276 33 G HA3 0.547 4.507 3.960 0.000 0.000 0.276 33 G C -2.125 172.722 174.900 -0.088 0.000 1.390 33 G CA -0.926 44.128 45.100 -0.076 0.000 1.050 33 G HN 0.805 nan 8.290 nan 0.000 0.519 34 P HA 0.285 nan 4.420 nan 0.000 0.282 34 P C -1.221 176.011 177.300 -0.112 0.000 1.286 34 P CA -0.199 62.918 63.100 0.027 0.000 0.777 34 P CB 0.577 32.303 31.700 0.043 0.000 1.184 35 F N -0.992 118.952 119.950 -0.010 0.000 2.477 35 F HA 0.285 4.813 4.527 0.000 0.000 0.335 35 F C 0.667 176.455 175.800 -0.020 0.000 1.130 35 F CA -0.400 57.589 58.000 -0.019 0.000 0.948 35 F CB 1.699 40.681 39.000 -0.030 0.000 1.154 35 F HN 0.051 nan 8.300 nan 0.000 0.439 36 S N 2.426 118.181 115.700 0.091 0.000 2.434 36 S HA 0.184 4.654 4.470 0.000 0.000 0.318 36 S C 1.005 175.630 174.600 0.041 0.000 1.062 36 S CA -0.447 57.791 58.200 0.063 0.000 1.116 36 S CB 0.639 63.861 63.200 0.037 0.000 0.977 36 S HN 0.741 nan 8.310 nan 0.000 0.480 37 T N 5.465 120.030 114.554 0.018 0.000 2.803 37 T HA -0.128 4.222 4.350 0.000 0.000 0.269 37 T C 1.675 176.317 174.700 -0.097 0.000 1.052 37 T CA 1.507 63.549 62.100 -0.096 0.000 1.136 37 T CB -0.306 68.522 68.868 -0.067 0.000 0.864 37 T HN 0.579 nan 8.240 nan 0.000 0.467 38 L N 0.684 121.958 121.223 0.085 0.000 1.976 38 L HA -0.020 4.320 4.340 0.000 0.000 0.209 38 L C 2.104 179.107 176.870 0.222 0.000 1.071 38 L CA 1.534 56.510 54.840 0.226 0.000 0.746 38 L CB -0.771 41.386 42.059 0.164 0.000 0.890 38 L HN 0.108 nan 8.230 nan 0.000 0.432 39 L N 0.316 121.620 121.223 0.135 0.000 2.013 39 L HA -0.164 4.176 4.340 0.000 0.000 0.212 39 L C 2.497 179.466 176.870 0.165 0.000 1.073 39 L CA 2.144 57.075 54.840 0.151 0.000 0.753 39 L CB -1.899 40.213 42.059 0.088 0.000 0.890 39 L HN 0.446 nan 8.230 nan 0.000 0.432 40 G N -2.451 106.367 108.800 0.030 0.000 2.564 40 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 40 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 40 G C 1.256 176.114 174.900 -0.070 0.000 1.124 40 G CA 0.418 45.481 45.100 -0.061 0.000 0.764 40 G HN 0.504 nan 8.290 nan 0.000 0.550 41 W N -1.592 119.821 121.300 0.188 0.000 2.584 41 W HA 0.297 4.958 4.660 0.000 0.000 0.264 41 W C 1.817 178.596 176.519 0.433 0.000 1.264 41 W CA -0.252 57.243 57.345 0.249 0.000 1.306 41 W CB -0.026 29.528 29.460 0.157 0.000 1.110 41 W HN 0.187 nan 8.180 nan 0.000 0.606 42 F N -1.410 118.773 119.950 0.388 0.000 2.581 42 F HA 0.449 4.976 4.527 0.000 0.000 0.278 42 F C 1.397 177.283 175.800 0.143 0.000 1.000 42 F CA 1.048 59.233 58.000 0.307 0.000 1.230 42 F CB -0.255 38.934 39.000 0.314 0.000 1.008 42 F HN -0.258 nan 8.300 nan 0.000 0.695 43 G N -0.314 108.616 108.800 0.217 0.000 3.247 43 G HA2 0.215 4.176 3.960 0.000 0.000 0.226 43 G HA3 0.215 4.176 3.960 0.000 0.000 0.226 43 G C -1.248 173.687 174.900 0.058 0.000 1.220 43 G CA -0.747 44.394 45.100 0.069 0.000 0.875 43 G HN -0.063 nan 8.290 nan 0.000 0.606 44 N N 0.522 119.243 118.700 0.034 0.000 2.513 44 N HA 0.367 5.108 4.740 0.000 0.000 0.268 44 N C 1.143 176.662 175.510 0.017 0.000 1.180 44 N CA 0.403 53.463 53.050 0.017 0.000 0.948 44 N CB 1.697 40.182 38.487 -0.003 0.000 1.083 44 N HN 0.528 nan 8.380 nan 0.000 0.455 45 A N 2.299 125.135 122.820 0.028 0.000 2.067 45 A HA -0.103 4.217 4.320 0.000 0.000 0.217 45 A C 0.989 178.535 177.584 -0.064 0.000 1.156 45 A CA 0.689 52.754 52.037 0.046 0.000 0.683 45 A CB -0.210 18.871 19.000 0.134 0.000 0.808 45 A HN 0.764 nan 8.150 nan 0.000 0.455 46 Q N 0.485 120.171 119.800 -0.190 0.000 2.314 46 Q HA 0.411 4.751 4.340 0.000 0.000 0.258 46 Q C -1.185 174.582 176.000 -0.388 0.000 0.954 46 Q CA -0.314 55.122 55.803 -0.612 0.000 0.890 46 Q CB 0.473 28.895 28.738 -0.526 0.000 1.210 46 Q HN 0.261 nan 8.270 nan 0.000 0.410 47 L N 3.206 124.160 121.223 -0.448 0.000 2.334 47 L HA 0.590 4.931 4.340 0.000 0.000 0.273 47 L C 0.753 177.496 176.870 -0.212 0.000 1.013 47 L CA 0.851 55.548 54.840 -0.237 0.000 0.816 47 L CB 0.714 42.671 42.059 -0.170 0.000 1.278 47 L HN 1.046 nan 8.230 nan 0.000 0.431 48 G N 4.201 112.928 108.800 -0.121 0.000 2.801 48 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 48 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 48 G C -2.769 172.079 174.900 -0.087 0.000 1.385 48 G CA -0.825 44.226 45.100 -0.082 0.000 0.894 48 G HN 0.420 nan 8.290 nan 0.000 0.562 49 P HA 0.549 nan 4.420 nan 0.000 0.275 49 P C 0.163 177.460 177.300 -0.006 0.000 1.266 49 P CA -0.489 62.598 63.100 -0.023 0.000 0.793 49 P CB 0.648 32.346 31.700 -0.004 0.000 1.074 50 I N -0.676 119.900 120.570 0.010 0.000 2.846 50 I HA 0.416 4.586 4.170 0.000 0.000 0.307 50 I C -1.105 175.053 176.117 0.070 0.000 1.053 50 I CA -1.392 59.931 61.300 0.039 0.000 1.050 50 I CB 1.661 39.682 38.000 0.036 0.000 1.239 50 I HN 0.182 nan 8.210 nan 0.000 0.439 51 Y N 6.178 126.448 120.300 -0.050 0.000 2.313 51 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 51 Y C -0.423 175.447 175.900 -0.050 0.000 1.071 51 Y CA -0.347 57.717 58.100 -0.059 0.000 1.169 51 Y CB 0.941 39.347 38.460 -0.090 0.000 1.192 51 Y HN 0.457 nan 8.280 nan 0.000 0.487 52 L N 3.829 124.774 121.223 -0.462 0.000 2.415 52 L HA 0.569 4.909 4.340 0.000 0.000 0.194 52 L C 1.113 177.775 176.870 -0.346 0.000 1.256 52 L CA 0.984 55.649 54.840 -0.291 0.000 1.974 52 L CB -1.552 40.360 42.059 -0.245 0.000 1.753 52 L HN 0.911 nan 8.230 nan 0.000 0.948 53 G N -1.022 107.541 108.800 -0.396 0.000 2.781 53 G HA2 -0.212 3.749 3.960 0.000 0.000 0.683 53 G HA3 -0.212 3.749 3.960 0.000 0.000 0.683 53 G C 0.617 175.485 174.900 -0.054 0.000 1.390 53 G CA 0.015 44.993 45.100 -0.203 0.000 0.850 53 G HN 0.304 nan 8.290 nan 0.000 0.557 54 S N -0.304 115.391 115.700 -0.008 0.000 2.348 54 S HA -0.055 4.415 4.470 0.000 0.000 0.221 54 S C 2.551 177.176 174.600 0.043 0.000 1.033 54 S CA 1.477 59.685 58.200 0.013 0.000 1.010 54 S CB -0.298 62.913 63.200 0.017 0.000 0.891 54 S HN 0.544 nan 8.310 nan 0.000 0.442 55 L N 1.066 122.321 121.223 0.053 0.000 2.079 55 L HA -0.147 4.193 4.340 0.000 0.000 0.210 55 L C 2.605 179.523 176.870 0.080 0.000 1.081 55 L CA 1.527 56.407 54.840 0.066 0.000 0.752 55 L CB -1.262 40.821 42.059 0.040 0.000 0.896 55 L HN 0.468 nan 8.230 nan 0.000 0.433 56 G N -0.769 108.067 108.800 0.060 0.000 2.459 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 56 G C 1.580 176.560 174.900 0.133 0.000 1.183 56 G CA 0.973 46.121 45.100 0.079 0.000 0.776 56 G HN 0.245 nan 8.290 nan 0.000 0.552 57 V N 0.869 120.838 119.914 0.092 0.000 2.295 57 V HA -0.151 3.969 4.120 0.000 0.000 0.246 57 V C 2.706 178.902 176.094 0.169 0.000 1.049 57 V CA 1.730 64.094 62.300 0.106 0.000 1.024 57 V CB -0.553 31.299 31.823 0.049 0.000 0.648 57 V HN 0.373 nan 8.190 nan 0.000 0.447 58 L N 0.172 121.489 121.223 0.156 0.000 2.013 58 L HA -0.184 4.156 4.340 0.000 0.000 0.212 58 L C 2.587 179.618 176.870 0.269 0.000 1.073 58 L CA 2.621 57.589 54.840 0.214 0.000 0.753 58 L CB -0.947 41.213 42.059 0.169 0.000 0.890 58 L HN 0.313 nan 8.230 nan 0.000 0.432 59 S N -1.154 114.689 115.700 0.237 0.000 2.368 59 S HA -0.169 4.301 4.470 0.000 0.000 0.225 59 S C 1.987 176.707 174.600 0.201 0.000 1.030 59 S CA 1.512 59.866 58.200 0.256 0.000 0.999 59 S CB -0.550 62.886 63.200 0.393 0.000 0.844 59 S HN 0.501 nan 8.310 nan 0.000 0.459 60 L N 0.642 121.991 121.223 0.211 0.000 2.056 60 L HA 0.114 4.454 4.340 0.000 0.000 0.207 60 L C 1.960 178.889 176.870 0.099 0.000 1.078 60 L CA 1.960 56.873 54.840 0.121 0.000 0.749 60 L CB -0.880 41.260 42.059 0.135 0.000 0.901 60 L HN 0.456 nan 8.230 nan 0.000 0.433 61 F N -0.470 119.505 119.950 0.042 0.000 2.134 61 F HA -0.173 4.354 4.527 0.000 0.000 0.299 61 F C 2.593 178.384 175.800 -0.014 0.000 1.097 61 F CA 1.759 59.774 58.000 0.026 0.000 1.264 61 F CB -0.712 38.319 39.000 0.052 0.000 1.001 61 F HN 0.158 nan 8.300 nan 0.000 0.479 62 S N -0.009 115.690 115.700 -0.003 0.000 2.368 62 S HA -0.098 4.372 4.470 0.000 0.000 0.225 62 S C 2.279 176.804 174.600 -0.125 0.000 1.030 62 S CA 1.354 59.520 58.200 -0.056 0.000 0.999 62 S CB -1.162 62.161 63.200 0.204 0.000 0.844 62 S HN 0.617 nan 8.310 nan 0.000 0.459 63 G N 1.240 109.988 108.800 -0.086 0.000 2.408 63 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 63 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 63 G C 1.393 176.234 174.900 -0.098 0.000 1.150 63 G CA 0.588 45.647 45.100 -0.069 0.000 0.776 63 G HN 0.480 nan 8.290 nan 0.000 0.542 64 L N -0.021 121.032 121.223 -0.282 0.000 2.017 64 L HA -0.088 4.253 4.340 0.000 0.000 0.208 64 L C 3.073 179.599 176.870 -0.574 0.000 1.073 64 L CA 0.843 55.365 54.840 -0.530 0.000 0.745 64 L CB -0.395 41.433 42.059 -0.386 0.000 0.894 64 L HN 0.139 nan 8.230 nan 0.000 0.432 65 M N -1.178 118.069 119.600 -0.589 0.000 2.202 65 M HA -0.262 4.218 4.480 0.000 0.000 0.262 65 M C 2.085 178.145 176.300 -0.400 0.000 1.063 65 M CA 1.734 56.593 55.300 -0.734 0.000 1.097 65 M CB -1.273 30.277 32.600 -1.749 0.000 1.382 65 M HN 0.477 nan 8.290 nan 0.000 0.413 66 W N 0.269 121.352 121.300 -0.361 0.000 2.379 66 W HA -0.227 4.433 4.660 0.000 0.000 0.307 66 W C 2.182 178.578 176.519 -0.204 0.000 1.200 66 W CA 1.089 58.331 57.345 -0.172 0.000 1.297 66 W CB -0.826 28.547 29.460 -0.144 0.000 1.140 66 W HN 0.157 nan 8.180 nan 0.000 0.507 67 F N -0.087 119.536 119.950 -0.545 0.000 2.171 67 F HA -0.103 4.424 4.527 0.000 0.000 0.300 67 F C 2.008 177.504 175.800 -0.507 0.000 1.090 67 F CA 1.934 59.468 58.000 -0.777 0.000 1.293 67 F CB -0.847 37.757 39.000 -0.659 0.000 1.013 67 F HN -0.109 nan 8.300 nan 0.000 0.486 68 F N -0.912 118.894 119.950 -0.240 0.000 2.234 68 F HA -0.137 4.390 4.527 0.000 0.000 0.296 68 F C 2.371 178.042 175.800 -0.216 0.000 1.089 68 F CA 0.989 58.856 58.000 -0.221 0.000 1.343 68 F CB -0.755 38.180 39.000 -0.109 0.000 1.040 68 F HN -0.219 nan 8.300 nan 0.000 0.498 69 T N 1.027 115.560 114.554 -0.034 0.000 2.720 69 T HA -0.179 4.171 4.350 0.000 0.000 0.268 69 T C 1.885 176.526 174.700 -0.099 0.000 1.037 69 T CA 1.385 63.474 62.100 -0.018 0.000 1.144 69 T CB -0.377 68.509 68.868 0.031 0.000 0.864 69 T HN 0.175 nan 8.240 nan 0.000 0.444 70 I N 0.893 121.235 120.570 -0.381 0.000 2.286 70 I HA -0.023 4.147 4.170 0.000 0.000 0.245 70 I C 2.880 178.651 176.117 -0.577 0.000 1.104 70 I CA 1.175 62.164 61.300 -0.519 0.000 1.397 70 I CB -0.586 36.870 38.000 -0.907 0.000 1.072 70 I HN 0.282 nan 8.210 nan 0.000 0.417 71 G N 0.800 109.290 108.800 -0.517 0.000 2.422 71 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 71 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 71 G C 1.606 176.617 174.900 0.184 0.000 1.140 71 G CA 0.378 45.325 45.100 -0.255 0.000 0.775 71 G HN 0.169 nan 8.290 nan 0.000 0.545 72 I N -0.185 120.495 120.570 0.183 0.000 2.179 72 I HA -0.088 4.082 4.170 0.000 0.000 0.242 72 I C 2.371 178.663 176.117 0.291 0.000 1.088 72 I CA 0.711 62.180 61.300 0.282 0.000 1.357 72 I CB -0.333 37.800 38.000 0.221 0.000 1.051 72 I HN 0.454 nan 8.210 nan 0.000 0.409 73 W N 0.170 121.533 121.300 0.105 0.000 2.363 73 W HA -0.292 4.369 4.660 0.000 0.000 0.296 73 W C 2.075 178.724 176.519 0.217 0.000 1.212 73 W CA 1.175 58.623 57.345 0.172 0.000 1.260 73 W CB -0.329 29.247 29.460 0.193 0.000 1.131 73 W HN 0.083 nan 8.180 nan 0.000 0.530 74 F N -0.439 119.412 119.950 -0.165 0.000 2.134 74 F HA -0.115 4.412 4.527 0.000 0.000 0.299 74 F C 2.123 177.415 175.800 -0.847 0.000 1.097 74 F CA 1.088 58.706 58.000 -0.638 0.000 1.264 74 F CB -1.682 37.056 39.000 -0.437 0.000 1.001 74 F HN -0.108 nan 8.300 nan 0.000 0.479 75 W N -1.145 120.023 121.300 -0.220 0.000 2.355 75 W HA -0.267 4.393 4.660 0.000 0.000 0.309 75 W C 2.654 178.571 176.519 -1.004 0.000 1.206 75 W CA 1.818 58.916 57.345 -0.411 0.000 1.284 75 W CB -1.171 28.125 29.460 -0.274 0.000 1.145 75 W HN 0.070 nan 8.180 nan 0.000 0.502 76 Y N 1.278 120.938 120.300 -1.066 0.000 2.114 76 Y HA -0.355 4.196 4.550 0.000 0.000 0.282 76 Y C 2.338 177.678 175.900 -0.934 0.000 1.165 76 Y CA 2.322 59.662 58.100 -1.266 0.000 1.148 76 Y CB -0.800 37.212 38.460 -0.746 0.000 0.972 76 Y HN 0.042 nan 8.280 nan 0.000 0.504 77 Q N -0.595 118.587 119.800 -1.031 0.000 2.224 77 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 77 Q C 2.066 177.699 176.000 -0.611 0.000 0.970 77 Q CA 0.984 56.257 55.803 -0.883 0.000 0.865 77 Q CB -0.227 28.064 28.738 -0.744 0.000 0.922 77 Q HN 0.606 nan 8.270 nan 0.000 0.445 78 A N 0.182 122.590 122.820 -0.687 0.000 2.251 78 A HA 0.271 4.591 4.320 0.000 0.000 0.209 78 A C 1.338 178.768 177.584 -0.256 0.000 1.187 78 A CA 0.577 52.425 52.037 -0.315 0.000 0.823 78 A CB -0.370 18.487 19.000 -0.237 0.000 0.846 78 A HN 0.397 nan 8.150 nan 0.000 0.486 79 G N -1.607 106.904 108.800 -0.481 0.000 2.356 79 G HA2 -0.301 3.660 3.960 0.000 0.000 0.296 79 G HA3 -0.301 3.660 3.960 0.000 0.000 0.296 79 G C 0.331 175.206 174.900 -0.041 0.000 1.022 79 G CA 0.367 45.265 45.100 -0.337 0.000 0.961 79 G HN 1.186 nan 8.290 nan 0.000 0.510 80 W N -2.824 118.549 121.300 0.122 0.000 3.207 80 W HA -0.206 4.454 4.660 0.000 0.000 0.291 80 W C 0.647 177.325 176.519 0.264 0.000 1.105 80 W CA 0.243 57.723 57.345 0.224 0.000 0.612 80 W CB -1.964 27.536 29.460 0.067 0.000 2.140 80 W HN 0.614 nan 8.180 nan 0.000 1.420 81 N N 1.126 120.037 118.700 0.351 0.000 2.462 81 N HA 0.201 4.941 4.740 0.000 0.000 0.242 81 N C -1.038 174.661 175.510 0.315 0.000 1.010 81 N CA -1.951 51.264 53.050 0.275 0.000 0.939 81 N CB 1.282 39.859 38.487 0.150 0.000 1.127 81 N HN -0.253 nan 8.380 nan 0.000 0.509 82 P HA -0.204 nan 4.420 nan 0.000 0.218 82 P C 0.826 178.252 177.300 0.209 0.000 1.154 82 P CA 1.711 65.029 63.100 0.362 0.000 0.872 82 P CB 0.251 32.134 31.700 0.304 0.000 0.790 83 A N -1.115 121.796 122.820 0.151 0.000 1.930 83 A HA -0.127 4.193 4.320 0.000 0.000 0.217 83 A C 2.332 179.953 177.584 0.062 0.000 1.175 83 A CA 1.700 53.792 52.037 0.090 0.000 0.627 83 A CB -1.498 17.539 19.000 0.062 0.000 0.815 83 A HN 0.080 nan 8.150 nan 0.000 0.443 84 V N -1.450 118.510 119.914 0.078 0.000 2.591 84 V HA -0.157 3.964 4.120 0.000 0.000 0.249 84 V C 2.174 178.336 176.094 0.113 0.000 1.053 84 V CA 1.635 63.967 62.300 0.052 0.000 1.068 84 V CB -0.899 30.955 31.823 0.052 0.000 0.689 84 V HN 0.614 nan 8.190 nan 0.000 0.462 85 F N 0.670 120.576 119.950 -0.073 0.000 2.091 85 F HA -0.230 4.297 4.527 0.000 0.000 0.299 85 F C 2.024 177.781 175.800 -0.072 0.000 1.103 85 F CA 1.909 59.799 58.000 -0.182 0.000 1.228 85 F CB -0.129 38.390 39.000 -0.801 0.000 0.984 85 F HN 0.030 nan 8.300 nan 0.000 0.477 86 L N -0.428 120.810 121.223 0.025 0.000 2.179 86 L HA -0.114 4.226 4.340 0.000 0.000 0.208 86 L C 2.643 179.395 176.870 -0.197 0.000 1.096 86 L CA 1.114 55.902 54.840 -0.088 0.000 0.779 86 L CB -0.726 41.346 42.059 0.021 0.000 0.922 86 L HN 0.110 nan 8.230 nan 0.000 0.443 87 R N 0.483 120.894 120.500 -0.148 0.000 2.073 87 R HA -0.164 4.176 4.340 0.000 0.000 0.234 87 R C 0.789 176.916 176.300 -0.288 0.000 1.134 87 R CA 1.829 57.818 56.100 -0.185 0.000 0.952 87 R CB 0.071 30.282 30.300 -0.148 0.000 0.850 87 R HN 0.251 nan 8.270 nan 0.000 0.433 88 D N 0.139 120.294 120.400 -0.409 0.000 2.368 88 D HA 0.001 4.641 4.640 0.000 0.000 0.218 88 D C 1.233 176.903 176.300 -1.049 0.000 1.112 88 D CA -0.114 53.462 54.000 -0.707 0.000 0.834 88 D CB 0.451 40.685 40.800 -0.944 0.000 0.953 88 D HN 0.096 nan 8.370 nan 0.000 0.505 89 L N 0.219 121.037 121.223 -0.675 0.000 2.021 89 L HA -0.196 4.144 4.340 0.000 0.000 0.215 89 L C 1.408 178.087 176.870 -0.317 0.000 1.074 89 L CA 1.754 56.281 54.840 -0.523 0.000 0.760 89 L CB -0.482 41.270 42.059 -0.511 0.000 0.889 89 L HN -0.007 nan 8.230 nan 0.000 0.433 90 F N -1.798 117.803 119.950 -0.582 0.000 2.802 90 F HA 0.020 4.547 4.527 0.000 0.000 0.300 90 F C 1.780 176.954 175.800 -1.044 0.000 1.168 90 F CA 0.205 57.633 58.000 -0.953 0.000 1.433 90 F CB -1.047 37.009 39.000 -1.574 0.000 1.115 90 F HN 0.084 nan 8.300 nan 0.000 0.582 91 F N -2.149 117.452 119.950 -0.583 0.000 2.653 91 F HA 0.170 4.697 4.527 0.000 0.000 0.288 91 F C 0.855 176.396 175.800 -0.430 0.000 1.121 91 F CA -0.435 57.329 58.000 -0.393 0.000 1.384 91 F CB -0.299 38.445 39.000 -0.428 0.000 1.115 91 F HN -0.364 nan 8.300 nan 0.000 0.599 92 F N 0.563 120.289 119.950 -0.374 0.000 2.539 92 F HA 0.336 4.863 4.527 0.000 0.000 0.340 92 F C 0.735 176.238 175.800 -0.496 0.000 1.185 92 F CA -0.435 57.136 58.000 -0.716 0.000 1.333 92 F CB 0.210 38.158 39.000 -1.754 0.000 1.152 92 F HN -0.331 nan 8.300 nan 0.000 0.602 93 S N 1.754 117.554 115.700 0.166 0.000 2.584 93 S HA 0.454 4.924 4.470 0.000 0.000 0.280 93 S C -1.791 173.259 174.600 0.749 0.000 1.162 93 S CA -0.746 57.752 58.200 0.496 0.000 0.951 93 S CB 0.665 64.068 63.200 0.338 0.000 1.108 93 S HN 0.584 nan 8.310 nan 0.000 0.464 94 L N 5.076 126.757 121.223 0.764 0.000 2.261 94 L HA 0.615 4.955 4.340 0.000 0.000 0.289 94 L C -0.278 176.797 176.870 0.342 0.000 1.059 94 L CA 0.396 55.468 54.840 0.387 0.000 0.816 94 L CB 0.643 42.896 42.059 0.322 0.000 1.191 94 L HN 0.618 nan 8.230 nan 0.000 0.431 95 E N 6.888 127.167 120.200 0.132 0.000 2.214 95 E HA 0.475 4.825 4.350 0.000 0.000 0.274 95 E C -2.493 173.947 176.600 -0.268 0.000 0.977 95 E CA -1.884 54.511 56.400 -0.008 0.000 0.827 95 E CB 1.191 30.918 29.700 0.044 0.000 1.130 95 E HN 0.454 nan 8.360 nan 0.000 0.394 96 P HA 0.203 nan 4.420 nan 0.000 0.274 96 P C -2.535 174.519 177.300 -0.410 0.000 1.256 96 P CA -1.422 60.981 63.100 -1.161 0.000 0.795 96 P CB -0.531 30.223 31.700 -1.577 0.000 1.038 97 P HA 0.048 nan 4.420 nan 0.000 0.269 97 P C -0.138 177.190 177.300 0.046 0.000 1.217 97 P CA 0.201 63.280 63.100 -0.035 0.000 0.783 97 P CB -0.009 31.717 31.700 0.043 0.000 0.898 98 A N 3.935 126.864 122.820 0.181 0.000 2.448 98 A HA 0.220 4.541 4.320 0.000 0.000 0.239 98 A C -1.214 176.440 177.584 0.116 0.000 1.080 98 A CA -0.703 51.421 52.037 0.145 0.000 0.779 98 A CB -1.218 17.884 19.000 0.170 0.000 1.026 98 A HN 0.419 nan 8.150 nan 0.000 0.499 99 P HA -0.169 nan 4.420 nan 0.000 0.217 99 P C 0.740 178.015 177.300 -0.041 0.000 1.148 99 P CA 1.679 64.772 63.100 -0.012 0.000 0.828 99 P CB 0.098 31.778 31.700 -0.033 0.000 0.783 100 E N -1.953 118.189 120.200 -0.096 0.000 2.265 100 E HA -0.167 4.184 4.350 0.000 0.000 0.196 100 E C 1.298 177.726 176.600 -0.287 0.000 0.996 100 E CA 0.939 57.207 56.400 -0.220 0.000 0.832 100 E CB -0.803 28.710 29.700 -0.312 0.000 0.756 100 E HN 0.479 nan 8.360 nan 0.000 0.491 101 Y N -0.014 120.279 120.300 -0.011 0.000 2.546 101 Y HA 0.114 4.664 4.550 0.000 0.000 0.287 101 Y C 1.814 177.695 175.900 -0.032 0.000 1.158 101 Y CA 0.168 58.269 58.100 0.001 0.000 1.307 101 Y CB -0.190 38.293 38.460 0.038 0.000 1.036 101 Y HN 0.096 nan 8.280 nan 0.000 0.532 102 G N 1.104 109.917 108.800 0.023 0.000 2.651 102 G HA2 -0.372 3.588 3.960 0.000 0.000 0.315 102 G HA3 -0.372 3.588 3.960 0.000 0.000 0.315 102 G C 0.625 175.387 174.900 -0.231 0.000 1.258 102 G CA 0.770 45.808 45.100 -0.103 0.000 1.002 102 G HN 0.293 nan 8.290 nan 0.000 0.551 103 L N 1.980 122.993 121.223 -0.351 0.000 2.653 103 L HA 0.342 4.682 4.340 0.000 0.000 0.231 103 L C 1.752 178.493 176.870 -0.214 0.000 1.153 103 L CA 0.538 54.988 54.840 -0.650 0.000 0.933 103 L CB -0.012 41.631 42.059 -0.693 0.000 1.175 103 L HN 0.648 nan 8.230 nan 0.000 0.473 104 S N -0.911 114.767 115.700 -0.037 0.000 2.603 104 S HA 0.205 4.676 4.470 0.000 0.000 0.268 104 S C 0.211 174.798 174.600 -0.021 0.000 1.317 104 S CA -0.331 57.878 58.200 0.015 0.000 1.012 104 S CB 0.509 63.779 63.200 0.116 0.000 0.926 104 S HN 0.166 nan 8.310 nan 0.000 0.539 105 F N 0.803 120.871 119.950 0.197 0.000 2.701 105 F HA 0.429 4.956 4.527 0.000 0.000 0.295 105 F C 1.588 177.410 175.800 0.038 0.000 1.165 105 F CA -0.128 57.932 58.000 0.101 0.000 1.399 105 F CB -0.263 38.766 39.000 0.049 0.000 0.996 105 F HN 0.783 nan 8.300 nan 0.000 0.513 106 A N -0.049 122.863 122.820 0.153 0.000 2.465 106 A HA 0.682 5.002 4.320 0.000 0.000 0.255 106 A C 1.035 178.593 177.584 -0.043 0.000 1.274 106 A CA -0.055 52.045 52.037 0.104 0.000 0.920 106 A CB -0.442 18.656 19.000 0.165 0.000 1.033 106 A HN 0.163 nan 8.150 nan 0.000 0.516 107 A N 1.079 123.737 122.820 -0.270 0.000 2.340 107 A HA 0.634 4.954 4.320 0.000 0.000 0.268 107 A C -2.507 174.900 177.584 -0.295 0.000 1.100 107 A CA -1.327 50.296 52.037 -0.690 0.000 0.803 107 A CB -0.231 18.205 19.000 -0.941 0.000 1.043 107 A HN 0.222 nan 8.150 nan 0.000 0.488 108 P HA 0.139 nan 4.420 nan 0.000 0.269 108 P C 0.891 178.146 177.300 -0.076 0.000 1.209 108 P CA -0.283 62.767 63.100 -0.083 0.000 0.776 108 P CB 0.374 32.062 31.700 -0.019 0.000 0.876 109 L N 1.321 122.524 121.223 -0.033 0.000 2.089 109 L HA -0.260 4.080 4.340 0.000 0.000 0.213 109 L C 1.956 178.784 176.870 -0.071 0.000 1.079 109 L CA 1.895 56.715 54.840 -0.032 0.000 0.758 109 L CB -0.695 41.369 42.059 0.007 0.000 0.891 109 L HN 0.486 nan 8.230 nan 0.000 0.433 110 K N -0.424 119.968 120.400 -0.014 0.000 2.365 110 K HA -0.022 4.299 4.320 0.000 0.000 0.197 110 K C 0.713 177.290 176.600 -0.038 0.000 1.042 110 K CA 0.544 56.855 56.287 0.040 0.000 0.987 110 K CB 0.285 32.917 32.500 0.219 0.000 0.779 110 K HN 0.284 nan 8.250 nan 0.000 0.484 111 E N -0.929 119.239 120.200 -0.053 0.000 2.989 111 E HA 0.157 4.507 4.350 0.000 0.000 0.207 111 E C 0.161 176.695 176.600 -0.110 0.000 0.989 111 E CA -0.146 56.231 56.400 -0.038 0.000 1.186 111 E CB 1.371 31.093 29.700 0.037 0.000 1.141 111 E HN 0.367 nan 8.360 nan 0.000 0.454 112 G N -0.262 108.458 108.800 -0.134 0.000 2.705 112 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 112 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 112 G C 1.158 176.057 174.900 -0.002 0.000 1.015 112 G CA -0.178 44.878 45.100 -0.072 0.000 0.743 112 G HN 0.414 nan 8.290 nan 0.000 0.476 113 G N 0.937 109.698 108.800 -0.065 0.000 2.476 113 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 113 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 113 G C 1.718 176.624 174.900 0.010 0.000 1.164 113 G CA 1.657 46.743 45.100 -0.024 0.000 0.768 113 G HN 0.645 nan 8.290 nan 0.000 0.560 114 L N -0.769 120.440 121.223 -0.023 0.000 2.201 114 L HA 0.120 4.460 4.340 0.000 0.000 0.212 114 L C 2.289 179.187 176.870 0.048 0.000 1.105 114 L CA 0.927 55.760 54.840 -0.012 0.000 0.775 114 L CB -0.742 41.253 42.059 -0.106 0.000 0.913 114 L HN 0.541 nan 8.230 nan 0.000 0.440 115 W N -0.349 120.897 121.300 -0.090 0.000 2.379 115 W HA -0.193 4.467 4.660 0.000 0.000 0.307 115 W C 2.190 178.752 176.519 0.073 0.000 1.200 115 W CA 1.486 58.849 57.345 0.029 0.000 1.297 115 W CB -0.144 29.293 29.460 -0.037 0.000 1.140 115 W HN 0.061 nan 8.180 nan 0.000 0.507 116 L N 0.243 121.551 121.223 0.142 0.000 2.083 116 L HA -0.218 4.122 4.340 0.000 0.000 0.209 116 L C 2.357 179.155 176.870 -0.119 0.000 1.083 116 L CA 1.318 56.107 54.840 -0.084 0.000 0.752 116 L CB -0.708 41.356 42.059 0.008 0.000 0.899 116 L HN 0.043 nan 8.230 nan 0.000 0.433 117 I N -0.417 120.119 120.570 -0.057 0.000 2.202 117 I HA -0.248 3.922 4.170 0.000 0.000 0.242 117 I C 2.805 178.934 176.117 0.019 0.000 1.091 117 I CA 1.105 62.360 61.300 -0.075 0.000 1.368 117 I CB -0.502 37.492 38.000 -0.010 0.000 1.058 117 I HN 0.169 nan 8.210 nan 0.000 0.410 118 A N 0.284 123.151 122.820 0.079 0.000 1.883 118 A HA -0.229 4.091 4.320 0.000 0.000 0.217 118 A C 2.495 180.183 177.584 0.173 0.000 1.186 118 A CA 2.395 54.528 52.037 0.159 0.000 0.624 118 A CB -0.894 18.031 19.000 -0.124 0.000 0.822 118 A HN 0.391 nan 8.150 nan 0.000 0.444 119 S N -1.108 114.520 115.700 -0.119 0.000 2.370 119 S HA -0.172 4.298 4.470 0.000 0.000 0.226 119 S C 1.655 176.239 174.600 -0.027 0.000 1.033 119 S CA 1.553 59.647 58.200 -0.176 0.000 1.011 119 S CB -0.574 62.187 63.200 -0.731 0.000 0.852 119 S HN 0.639 nan 8.310 nan 0.000 0.457 120 F N 1.819 121.655 119.950 -0.191 0.000 2.069 120 F HA -0.172 4.355 4.527 0.000 0.000 0.298 120 F C 1.722 177.496 175.800 -0.042 0.000 1.113 120 F CA 1.439 59.323 58.000 -0.192 0.000 1.214 120 F CB -0.510 38.261 39.000 -0.381 0.000 0.978 120 F HN 0.121 nan 8.300 nan 0.000 0.474 121 F N -0.044 119.959 119.950 0.089 0.000 2.216 121 F HA -0.202 4.325 4.527 0.000 0.000 0.300 121 F C 2.620 178.370 175.800 -0.084 0.000 1.085 121 F CA 1.560 59.565 58.000 0.007 0.000 1.326 121 F CB -0.971 38.104 39.000 0.126 0.000 1.027 121 F HN 0.080 nan 8.300 nan 0.000 0.497 122 M N -1.348 118.277 119.600 0.041 0.000 2.132 122 M HA -0.211 4.269 4.480 0.000 0.000 0.263 122 M C 2.301 178.608 176.300 0.012 0.000 1.065 122 M CA 1.640 56.772 55.300 -0.280 0.000 1.122 122 M CB -0.396 31.853 32.600 -0.585 0.000 1.365 122 M HN 0.199 nan 8.290 nan 0.000 0.411 123 F N 0.260 120.227 119.950 0.027 0.000 2.069 123 F HA -0.234 4.293 4.527 0.000 0.000 0.298 123 F C 2.225 178.095 175.800 0.117 0.000 1.113 123 F CA 2.091 60.205 58.000 0.191 0.000 1.214 123 F CB -0.433 38.554 39.000 -0.020 0.000 0.978 123 F HN 0.090 nan 8.300 nan 0.000 0.474 124 V N 0.273 120.263 119.914 0.126 0.000 2.515 124 V HA -0.088 4.032 4.120 0.000 0.000 0.250 124 V C 2.209 178.359 176.094 0.093 0.000 1.058 124 V CA 1.688 64.041 62.300 0.088 0.000 1.064 124 V CB -1.186 30.624 31.823 -0.023 0.000 0.675 124 V HN 0.385 nan 8.190 nan 0.000 0.461 125 A N 0.203 123.043 122.820 0.033 0.000 1.877 125 A HA -0.097 4.223 4.320 0.000 0.000 0.216 125 A C 2.386 179.954 177.584 -0.027 0.000 1.186 125 A CA 2.412 54.451 52.037 0.003 0.000 0.620 125 A CB -0.953 17.981 19.000 -0.111 0.000 0.822 125 A HN 0.518 nan 8.150 nan 0.000 0.443 126 V N -2.324 117.444 119.914 -0.244 0.000 2.307 126 V HA -0.262 3.858 4.120 0.000 0.000 0.245 126 V C 2.274 178.218 176.094 -0.250 0.000 1.045 126 V CA 1.764 63.798 62.300 -0.444 0.000 1.024 126 V CB -1.024 30.035 31.823 -1.274 0.000 0.651 126 V HN 0.790 nan 8.190 nan 0.000 0.449 127 W N 0.834 122.013 121.300 -0.202 0.000 2.363 127 W HA -0.180 4.480 4.660 0.000 0.000 0.296 127 W C 2.902 179.490 176.519 0.116 0.000 1.212 127 W CA 1.497 58.779 57.345 -0.105 0.000 1.260 127 W CB -0.395 28.886 29.460 -0.298 0.000 1.131 127 W HN 0.363 nan 8.180 nan 0.000 0.530 128 S N -1.395 114.491 115.700 0.309 0.000 2.428 128 S HA -0.196 4.275 4.470 0.000 0.000 0.230 128 S C 1.629 176.372 174.600 0.238 0.000 1.014 128 S CA 0.611 58.963 58.200 0.253 0.000 0.957 128 S CB -1.097 62.227 63.200 0.206 0.000 0.784 128 S HN 0.463 nan 8.310 nan 0.000 0.499 129 W N 1.014 122.384 121.300 0.118 0.000 2.388 129 W HA -0.072 4.588 4.660 0.000 0.000 0.294 129 W C 1.875 178.565 176.519 0.286 0.000 1.212 129 W CA 0.932 58.358 57.345 0.136 0.000 1.271 129 W CB -0.422 29.096 29.460 0.096 0.000 1.126 129 W HN 0.503 nan 8.180 nan 0.000 0.535 130 W N 1.536 123.028 121.300 0.319 0.000 2.355 130 W HA -0.121 4.539 4.660 0.000 0.000 0.309 130 W C 2.487 179.094 176.519 0.147 0.000 1.206 130 W CA 3.380 60.857 57.345 0.220 0.000 1.284 130 W CB -0.951 28.421 29.460 -0.146 0.000 1.145 130 W HN -0.110 nan 8.180 nan 0.000 0.502 131 G N 0.497 109.337 108.800 0.068 0.000 2.469 131 G HA2 -0.393 3.567 3.960 0.000 0.000 0.219 131 G HA3 -0.393 3.567 3.960 0.000 0.000 0.219 131 G C 1.623 176.357 174.900 -0.277 0.000 1.150 131 G CA 1.318 46.322 45.100 -0.159 0.000 0.763 131 G HN 0.382 nan 8.290 nan 0.000 0.561 132 R N 0.435 120.766 120.500 -0.282 0.000 2.120 132 R HA -0.097 4.244 4.340 0.000 0.000 0.234 132 R C 2.773 178.798 176.300 -0.458 0.000 1.123 132 R CA 2.090 57.946 56.100 -0.406 0.000 0.975 132 R CB -0.569 29.351 30.300 -0.633 0.000 0.866 132 R HN 0.486 nan 8.270 nan 0.000 0.446 133 T N -2.163 112.116 114.554 -0.458 0.000 2.904 133 T HA -0.168 4.182 4.350 0.000 0.000 0.267 133 T C 1.775 176.233 174.700 -0.402 0.000 1.059 133 T CA 0.944 62.812 62.100 -0.386 0.000 1.137 133 T CB -0.536 68.199 68.868 -0.222 0.000 0.879 133 T HN 0.370 nan 8.240 nan 0.000 0.467 134 Y N 1.990 121.908 120.300 -0.636 0.000 2.133 134 Y HA 0.128 4.679 4.550 0.000 0.000 0.287 134 Y C 2.183 177.823 175.900 -0.432 0.000 1.134 134 Y CA 1.104 58.841 58.100 -0.605 0.000 1.133 134 Y CB -0.432 37.566 38.460 -0.771 0.000 0.987 134 Y HN 0.110 nan 8.280 nan 0.000 0.502 135 L N -0.321 120.820 121.223 -0.136 0.000 2.083 135 L HA -0.232 4.109 4.340 0.000 0.000 0.209 135 L C 2.475 179.174 176.870 -0.286 0.000 1.083 135 L CA 1.066 55.816 54.840 -0.150 0.000 0.752 135 L CB -0.474 41.506 42.059 -0.132 0.000 0.899 135 L HN 0.145 nan 8.230 nan 0.000 0.433 136 R N 0.038 120.325 120.500 -0.355 0.000 2.115 136 R HA -0.008 4.332 4.340 0.000 0.000 0.226 136 R C 2.245 178.341 176.300 -0.339 0.000 1.100 136 R CA 1.244 57.108 56.100 -0.393 0.000 0.980 136 R CB -0.810 29.256 30.300 -0.390 0.000 0.875 136 R HN 0.340 nan 8.270 nan 0.000 0.445 137 A N 0.927 123.532 122.820 -0.359 0.000 1.872 137 A HA -0.178 4.142 4.320 0.000 0.000 0.214 137 A C 2.198 179.575 177.584 -0.345 0.000 1.187 137 A CA 1.251 53.075 52.037 -0.355 0.000 0.614 137 A CB -0.463 18.275 19.000 -0.437 0.000 0.826 137 A HN 0.340 nan 8.150 nan 0.000 0.442 138 Q N -0.431 119.133 119.800 -0.393 0.000 2.061 138 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 138 Q C 2.111 177.987 176.000 -0.207 0.000 0.984 138 Q CA 1.816 57.439 55.803 -0.301 0.000 0.846 138 Q CB -0.343 28.260 28.738 -0.226 0.000 0.902 138 Q HN 0.600 nan 8.270 nan 0.000 0.421 139 A N 0.071 122.763 122.820 -0.214 0.000 2.067 139 A HA -0.054 4.266 4.320 0.000 0.000 0.219 139 A C 1.707 179.193 177.584 -0.165 0.000 1.158 139 A CA 0.778 52.706 52.037 -0.181 0.000 0.661 139 A CB -0.187 18.676 19.000 -0.229 0.000 0.801 139 A HN 0.441 nan 8.150 nan 0.000 0.452 140 L N -1.589 119.523 121.223 -0.185 0.000 2.607 140 L HA 0.249 4.589 4.340 0.000 0.000 0.228 140 L C 1.625 178.415 176.870 -0.134 0.000 1.123 140 L CA 0.486 55.234 54.840 -0.153 0.000 0.890 140 L CB 0.117 42.079 42.059 -0.162 0.000 1.103 140 L HN 0.522 nan 8.230 nan 0.000 0.468 141 G N 0.271 108.986 108.800 -0.143 0.000 2.162 141 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 141 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 141 G C 0.332 175.151 174.900 -0.135 0.000 0.976 141 G CA 0.228 45.253 45.100 -0.124 0.000 0.655 141 G HN 0.274 nan 8.290 nan 0.000 0.533 142 M N 0.727 120.227 119.600 -0.167 0.000 2.247 142 M HA 0.504 4.984 4.480 0.000 0.000 0.326 142 M C 1.466 177.652 176.300 -0.189 0.000 1.134 142 M CA 0.196 55.399 55.300 -0.162 0.000 1.136 142 M CB 0.590 33.087 32.600 -0.171 0.000 1.454 142 M HN 0.223 nan 8.290 nan 0.000 0.467 143 G N 0.838 109.573 108.800 -0.108 0.000 2.664 143 G HA2 0.084 4.044 3.960 0.000 0.000 0.242 143 G HA3 0.084 4.044 3.960 0.000 0.000 0.242 143 G C 0.276 175.039 174.900 -0.228 0.000 1.225 143 G CA -0.518 44.539 45.100 -0.071 0.000 0.849 143 G HN 0.628 nan 8.290 nan 0.000 0.581 144 K N -0.100 119.998 120.400 -0.504 0.000 2.493 144 K HA 0.125 4.446 4.320 0.000 0.000 0.207 144 K C 1.366 177.513 176.600 -0.756 0.000 1.033 144 K CA -0.129 55.659 56.287 -0.831 0.000 1.161 144 K CB -0.047 31.676 32.500 -1.295 0.000 0.873 144 K HN 0.611 nan 8.250 nan 0.000 0.491 145 H N 0.014 118.859 119.070 -0.374 0.000 2.353 145 H HA -0.073 4.483 4.556 0.000 0.000 0.300 145 H C 1.711 176.981 175.328 -0.096 0.000 1.090 145 H CA 2.018 57.962 56.048 -0.174 0.000 1.327 145 H CB -0.133 29.558 29.762 -0.119 0.000 1.383 145 H HN 0.069 nan 8.280 nan 0.000 0.508 146 T N 0.254 114.794 114.554 -0.022 0.000 2.674 146 T HA -0.185 4.165 4.350 0.000 0.000 0.265 146 T C 2.392 177.143 174.700 0.086 0.000 1.039 146 T CA 1.435 63.530 62.100 -0.007 0.000 1.150 146 T CB -0.569 68.246 68.868 -0.088 0.000 0.864 146 T HN 0.522 nan 8.240 nan 0.000 0.427 147 A N 0.325 123.134 122.820 -0.019 0.000 1.933 147 A HA -0.074 4.246 4.320 0.000 0.000 0.218 147 A C 2.203 180.180 177.584 0.655 0.000 1.175 147 A CA 1.161 53.303 52.037 0.175 0.000 0.628 147 A CB -1.134 17.729 19.000 -0.227 0.000 0.814 147 A HN 0.741 nan 8.150 nan 0.000 0.444 148 W N -0.492 120.935 121.300 0.212 0.000 2.358 148 W HA -0.109 4.551 4.660 0.000 0.000 0.303 148 W C 2.784 179.351 176.519 0.079 0.000 1.208 148 W CA 0.510 57.937 57.345 0.137 0.000 1.274 148 W CB -0.062 29.381 29.460 -0.027 0.000 1.138 148 W HN 0.440 nan 8.180 nan 0.000 0.515 149 A N 0.240 123.234 122.820 0.290 0.000 1.902 149 A HA -0.258 4.062 4.320 0.000 0.000 0.217 149 A C 1.725 179.472 177.584 0.272 0.000 1.181 149 A CA 1.451 53.583 52.037 0.158 0.000 0.623 149 A CB -1.236 17.814 19.000 0.084 0.000 0.818 149 A HN 0.344 nan 8.150 nan 0.000 0.443 150 F N 0.267 120.324 119.950 0.179 0.000 2.171 150 F HA -0.110 4.417 4.527 0.000 0.000 0.300 150 F C 1.771 177.662 175.800 0.153 0.000 1.090 150 F CA 1.218 59.324 58.000 0.177 0.000 1.293 150 F CB -0.740 38.422 39.000 0.269 0.000 1.013 150 F HN 0.188 nan 8.300 nan 0.000 0.486 151 L N -0.266 121.103 121.223 0.243 0.000 2.127 151 L HA -0.169 4.171 4.340 0.000 0.000 0.211 151 L C 2.691 179.556 176.870 -0.009 0.000 1.089 151 L CA 2.020 56.821 54.840 -0.065 0.000 0.757 151 L CB -1.142 40.953 42.059 0.059 0.000 0.899 151 L HN 0.239 nan 8.230 nan 0.000 0.434 152 S N -1.258 114.490 115.700 0.081 0.000 2.383 152 S HA -0.106 4.364 4.470 0.000 0.000 0.227 152 S C 2.149 176.861 174.600 0.187 0.000 1.026 152 S CA 1.004 59.273 58.200 0.114 0.000 0.981 152 S CB -0.265 62.970 63.200 0.059 0.000 0.818 152 S HN 0.591 nan 8.310 nan 0.000 0.472 153 A N 1.519 124.437 122.820 0.163 0.000 1.902 153 A HA 0.038 4.358 4.320 0.000 0.000 0.217 153 A C 2.087 179.732 177.584 0.101 0.000 1.181 153 A CA 1.406 53.538 52.037 0.158 0.000 0.623 153 A CB -0.811 18.317 19.000 0.213 0.000 0.818 153 A HN 0.610 nan 8.150 nan 0.000 0.443 154 I N -1.096 119.439 120.570 -0.059 0.000 2.335 154 I HA -0.296 3.874 4.170 0.000 0.000 0.251 154 I C 2.488 178.692 176.117 0.144 0.000 1.129 154 I CA 1.458 62.656 61.300 -0.169 0.000 1.402 154 I CB -0.289 37.269 38.000 -0.736 0.000 1.069 154 I HN 0.788 nan 8.210 nan 0.000 0.424 155 W N 1.622 122.905 121.300 -0.030 0.000 2.355 155 W HA -0.271 4.389 4.660 0.000 0.000 0.309 155 W C 2.290 178.848 176.519 0.065 0.000 1.206 155 W CA 1.034 58.391 57.345 0.020 0.000 1.284 155 W CB -0.350 29.107 29.460 -0.006 0.000 1.145 155 W HN 0.134 nan 8.180 nan 0.000 0.502 156 L N 1.216 122.404 121.223 -0.059 0.000 2.012 156 L HA -0.173 4.167 4.340 0.000 0.000 0.210 156 L C 2.370 179.197 176.870 -0.071 0.000 1.073 156 L CA 2.857 57.589 54.840 -0.180 0.000 0.748 156 L CB -1.739 40.316 42.059 -0.008 0.000 0.891 156 L HN 0.241 nan 8.230 nan 0.000 0.431 157 W N -0.082 121.135 121.300 -0.138 0.000 2.317 157 W HA -0.302 4.358 4.660 0.000 0.000 0.318 157 W C 2.341 178.814 176.519 -0.077 0.000 1.227 157 W CA 2.364 59.640 57.345 -0.115 0.000 1.269 157 W CB -0.306 29.064 29.460 -0.150 0.000 1.155 157 W HN 0.126 nan 8.180 nan 0.000 0.484 158 M N -0.034 119.443 119.600 -0.205 0.000 2.159 158 M HA -0.181 4.300 4.480 0.000 0.000 0.263 158 M C 1.916 178.111 176.300 -0.175 0.000 1.063 158 M CA 1.444 56.565 55.300 -0.299 0.000 1.110 158 M CB -1.623 31.003 32.600 0.043 0.000 1.374 158 M HN 0.003 nan 8.290 nan 0.000 0.411 159 V N 0.711 120.444 119.914 -0.302 0.000 2.295 159 V HA -0.276 3.844 4.120 0.000 0.000 0.246 159 V C 2.502 178.494 176.094 -0.170 0.000 1.049 159 V CA 1.561 63.656 62.300 -0.342 0.000 1.024 159 V CB -0.654 30.776 31.823 -0.655 0.000 0.648 159 V HN 0.386 nan 8.190 nan 0.000 0.447 160 L N 0.181 121.301 121.223 -0.172 0.000 1.994 160 L HA -0.077 4.263 4.340 0.000 0.000 0.208 160 L C 2.442 179.270 176.870 -0.070 0.000 1.071 160 L CA 1.979 56.752 54.840 -0.112 0.000 0.745 160 L CB -0.892 41.075 42.059 -0.153 0.000 0.892 160 L HN 0.469 nan 8.230 nan 0.000 0.431 161 G N -2.555 106.177 108.800 -0.115 0.000 2.744 161 G HA2 -0.081 3.879 3.960 0.000 0.000 0.211 161 G HA3 -0.081 3.879 3.960 0.000 0.000 0.211 161 G C 1.007 176.073 174.900 0.278 0.000 1.146 161 G CA 0.093 45.218 45.100 0.041 0.000 0.787 161 G HN 0.269 nan 8.290 nan 0.000 0.534 162 F N -0.343 119.615 119.950 0.013 0.000 2.017 162 F HA 0.356 4.883 4.527 0.000 0.000 0.245 162 F C 2.106 177.970 175.800 0.107 0.000 1.060 162 F CA -0.064 58.028 58.000 0.153 0.000 1.231 162 F CB -0.015 39.033 39.000 0.080 0.000 1.527 162 F HN -0.041 nan 8.300 nan 0.000 0.636 163 I N 0.817 121.485 120.570 0.163 0.000 2.252 163 I HA -0.200 3.970 4.170 0.000 0.000 0.245 163 I C 2.549 178.631 176.117 -0.057 0.000 1.102 163 I CA 1.355 62.673 61.300 0.029 0.000 1.385 163 I CB -0.501 37.552 38.000 0.088 0.000 1.064 163 I HN 0.145 nan 8.210 nan 0.000 0.414 164 R N 0.801 121.282 120.500 -0.033 0.000 2.066 164 R HA -0.114 4.227 4.340 0.000 0.000 0.232 164 R C -0.315 175.967 176.300 -0.031 0.000 1.131 164 R CA 1.577 57.673 56.100 -0.008 0.000 0.955 164 R CB -1.140 29.192 30.300 0.054 0.000 0.851 164 R HN 0.202 nan 8.270 nan 0.000 0.432 165 P HA -0.179 nan 4.420 nan 0.000 0.215 165 P C 1.239 178.334 177.300 -0.340 0.000 1.157 165 P CA 1.455 64.484 63.100 -0.117 0.000 0.874 165 P CB -0.065 31.647 31.700 0.020 0.000 0.790 166 I N -1.482 118.826 120.570 -0.437 0.000 2.163 166 I HA -0.250 3.920 4.170 0.000 0.000 0.243 166 I C 2.280 178.218 176.117 -0.297 0.000 1.085 166 I CA 1.478 62.478 61.300 -0.500 0.000 1.347 166 I CB -0.656 37.030 38.000 -0.524 0.000 1.044 166 I HN -0.102 nan 8.210 nan 0.000 0.408 167 L N -0.434 120.676 121.223 -0.188 0.000 2.131 167 L HA -0.205 4.136 4.340 0.000 0.000 0.210 167 L C 2.458 179.263 176.870 -0.109 0.000 1.092 167 L CA 0.900 55.670 54.840 -0.116 0.000 0.759 167 L CB -0.364 41.659 42.059 -0.060 0.000 0.903 167 L HN 0.314 nan 8.230 nan 0.000 0.435 168 M N -1.050 118.481 119.600 -0.114 0.000 2.492 168 M HA 0.113 4.593 4.480 0.000 0.000 0.262 168 M C 1.634 177.852 176.300 -0.137 0.000 1.090 168 M CA 1.134 56.378 55.300 -0.093 0.000 1.110 168 M CB -0.693 31.878 32.600 -0.049 0.000 1.407 168 M HN 0.418 nan 8.290 nan 0.000 0.470 169 G N 1.398 110.071 108.800 -0.212 0.000 2.159 169 G HA2 -0.191 3.769 3.960 0.000 0.000 0.227 169 G HA3 -0.191 3.769 3.960 0.000 0.000 0.227 169 G C 0.072 174.791 174.900 -0.302 0.000 0.986 169 G CA 0.365 45.320 45.100 -0.242 0.000 0.651 169 G HN 0.654 nan 8.290 nan 0.000 0.523 170 S N -2.242 113.247 115.700 -0.352 0.000 2.543 170 S HA 0.507 4.977 4.470 0.000 0.000 0.274 170 S C 0.224 174.622 174.600 -0.336 0.000 1.149 170 S CA -0.235 57.754 58.200 -0.352 0.000 0.866 170 S CB 0.520 63.624 63.200 -0.160 0.000 1.111 170 S HN 0.415 nan 8.310 nan 0.000 0.457 171 W N 1.503 122.723 121.300 -0.132 0.000 2.595 171 W HA -0.005 4.656 4.660 0.000 0.000 0.257 171 W C 2.564 178.890 176.519 -0.321 0.000 1.267 171 W CA 0.630 57.851 57.345 -0.206 0.000 1.300 171 W CB -0.088 29.253 29.460 -0.199 0.000 1.120 171 W HN 0.924 nan 8.180 nan 0.000 0.618 172 S N -0.042 115.642 115.700 -0.027 0.000 2.469 172 S HA -0.171 4.299 4.470 0.000 0.000 0.238 172 S C 1.446 176.057 174.600 0.019 0.000 0.998 172 S CA 1.083 59.250 58.200 -0.055 0.000 0.957 172 S CB -0.265 62.928 63.200 -0.012 0.000 0.764 172 S HN 0.246 nan 8.310 nan 0.000 0.514 173 E N 1.720 121.957 120.200 0.062 0.000 2.358 173 E HA 0.265 4.615 4.350 0.000 0.000 0.195 173 E C 1.166 177.966 176.600 0.335 0.000 1.010 173 E CA 0.572 57.098 56.400 0.209 0.000 0.856 173 E CB -0.363 29.432 29.700 0.159 0.000 0.795 173 E HN 0.726 nan 8.360 nan 0.000 0.504 174 A N 1.051 123.943 122.820 0.120 0.000 2.310 174 A HA 0.270 4.590 4.320 0.000 0.000 0.260 174 A C 0.391 177.813 177.584 -0.270 0.000 1.112 174 A CA -0.398 51.656 52.037 0.028 0.000 0.804 174 A CB 0.547 19.646 19.000 0.164 0.000 1.081 174 A HN -0.037 nan 8.150 nan 0.000 0.499 175 V N 2.487 122.082 119.914 -0.532 0.000 2.546 175 V HA 0.320 4.440 4.120 0.000 0.000 0.284 175 V C -1.881 173.993 176.094 -0.368 0.000 1.050 175 V CA -1.100 60.652 62.300 -0.914 0.000 0.981 175 V CB 0.979 32.259 31.823 -0.905 0.000 0.990 175 V HN 0.841 nan 8.190 nan 0.000 0.474 176 P HA 0.207 nan 4.420 nan 0.000 0.277 176 P C -1.253 176.033 177.300 -0.023 0.000 1.240 176 P CA -0.371 62.699 63.100 -0.051 0.000 0.798 176 P CB 0.442 32.198 31.700 0.094 0.000 0.979 177 Y N 0.858 121.381 120.300 0.372 0.000 2.600 177 Y HA 0.546 5.097 4.550 0.000 0.000 0.351 177 Y C 1.417 177.534 175.900 0.361 0.000 1.042 177 Y CA 0.165 58.431 58.100 0.276 0.000 1.333 177 Y CB 0.265 38.816 38.460 0.151 0.000 1.172 177 Y HN 0.516 nan 8.280 nan 0.000 0.517 178 G N 1.757 110.808 108.800 0.419 0.000 2.616 178 G HA2 0.293 4.254 3.960 0.000 0.000 0.294 178 G HA3 0.293 4.254 3.960 0.000 0.000 0.294 178 G C -0.091 174.967 174.900 0.263 0.000 1.489 178 G CA -0.748 44.606 45.100 0.422 0.000 0.836 178 G HN 0.289 nan 8.290 nan 0.000 0.527 179 I N 0.465 121.117 120.570 0.136 0.000 2.110 179 I HA -0.004 4.166 4.170 0.000 0.000 0.236 179 I C 2.424 178.692 176.117 0.252 0.000 1.068 179 I CA 1.402 62.714 61.300 0.019 0.000 1.333 179 I CB -0.847 36.886 38.000 -0.445 0.000 1.054 179 I HN 0.428 nan 8.210 nan 0.000 0.402 180 F N 1.743 121.684 119.950 -0.014 0.000 2.234 180 F HA -0.088 4.439 4.527 0.000 0.000 0.296 180 F C 2.965 178.793 175.800 0.047 0.000 1.089 180 F CA 1.040 59.003 58.000 -0.061 0.000 1.343 180 F CB -1.528 37.320 39.000 -0.253 0.000 1.040 180 F HN 0.162 nan 8.300 nan 0.000 0.498 181 S N -0.170 115.713 115.700 0.305 0.000 2.402 181 S HA -0.239 4.231 4.470 0.000 0.000 0.229 181 S C 2.109 176.904 174.600 0.325 0.000 1.021 181 S CA 1.397 59.765 58.200 0.280 0.000 0.974 181 S CB -1.235 62.126 63.200 0.269 0.000 0.800 181 S HN 0.626 nan 8.310 nan 0.000 0.484 182 H N 2.689 121.888 119.070 0.215 0.000 2.389 182 H HA 0.078 4.634 4.556 0.000 0.000 0.299 182 H C 1.943 177.433 175.328 0.270 0.000 1.081 182 H CA 1.439 57.614 56.048 0.211 0.000 1.345 182 H CB -0.718 29.129 29.762 0.142 0.000 1.393 182 H HN 0.439 nan 8.280 nan 0.000 0.520 183 L N 0.807 121.968 121.223 -0.104 0.000 2.017 183 L HA -0.167 4.173 4.340 0.000 0.000 0.208 183 L C 2.435 179.331 176.870 0.042 0.000 1.073 183 L CA 1.534 56.313 54.840 -0.102 0.000 0.745 183 L CB -0.471 41.549 42.059 -0.065 0.000 0.894 183 L HN 0.184 nan 8.230 nan 0.000 0.432 184 D N -0.613 119.849 120.400 0.104 0.000 2.117 184 D HA -0.239 4.401 4.640 0.000 0.000 0.197 184 D C 1.755 178.143 176.300 0.148 0.000 0.987 184 D CA 1.180 55.238 54.000 0.097 0.000 0.829 184 D CB -0.354 40.513 40.800 0.111 0.000 0.961 184 D HN 0.417 nan 8.370 nan 0.000 0.460 185 W N 1.781 123.117 121.300 0.060 0.000 2.321 185 W HA -0.259 4.401 4.660 0.000 0.000 0.306 185 W C 2.257 178.839 176.519 0.106 0.000 1.217 185 W CA 2.379 59.779 57.345 0.092 0.000 1.257 185 W CB -0.369 29.158 29.460 0.112 0.000 1.145 185 W HN -0.127 nan 8.180 nan 0.000 0.509 186 T N 0.025 114.762 114.554 0.305 0.000 2.737 186 T HA -0.270 4.081 4.350 0.000 0.000 0.265 186 T C 1.724 176.418 174.700 -0.010 0.000 1.038 186 T CA 1.546 63.733 62.100 0.146 0.000 1.144 186 T CB -0.750 68.203 68.868 0.143 0.000 0.866 186 T HN 0.394 nan 8.240 nan 0.000 0.434 187 N N 1.366 120.057 118.700 -0.016 0.000 2.120 187 N HA -0.172 4.569 4.740 0.000 0.000 0.188 187 N C 1.949 177.412 175.510 -0.079 0.000 1.024 187 N CA 1.182 54.199 53.050 -0.055 0.000 0.852 187 N CB -0.300 38.158 38.487 -0.049 0.000 1.003 187 N HN 0.414 nan 8.380 nan 0.000 0.424 188 N N -0.133 118.508 118.700 -0.098 0.000 2.120 188 N HA -0.198 4.542 4.740 0.000 0.000 0.188 188 N C 1.877 177.265 175.510 -0.203 0.000 1.024 188 N CA 0.831 53.791 53.050 -0.150 0.000 0.852 188 N CB -0.309 38.082 38.487 -0.161 0.000 1.003 188 N HN 0.208 nan 8.380 nan 0.000 0.424 189 F N 1.620 121.305 119.950 -0.441 0.000 2.091 189 F HA -0.224 4.303 4.527 0.000 0.000 0.299 189 F C 2.952 178.728 175.800 -0.040 0.000 1.103 189 F CA 1.875 59.659 58.000 -0.361 0.000 1.228 189 F CB -0.759 37.807 39.000 -0.724 0.000 0.984 189 F HN -0.001 nan 8.300 nan 0.000 0.477 190 S N -0.185 115.579 115.700 0.107 0.000 2.355 190 S HA -0.126 4.345 4.470 0.000 0.000 0.222 190 S C 2.028 176.607 174.600 -0.035 0.000 1.031 190 S CA 1.140 59.366 58.200 0.043 0.000 0.993 190 S CB -0.515 62.628 63.200 -0.095 0.000 0.859 190 S HN 0.248 nan 8.310 nan 0.000 0.453 191 L N 1.658 122.826 121.223 -0.093 0.000 2.012 191 L HA -0.009 4.331 4.340 0.000 0.000 0.210 191 L C 2.521 179.301 176.870 -0.150 0.000 1.073 191 L CA 1.444 56.220 54.840 -0.107 0.000 0.748 191 L CB -1.443 40.548 42.059 -0.113 0.000 0.891 191 L HN 0.227 nan 8.230 nan 0.000 0.431 192 V N -0.858 118.899 119.914 -0.261 0.000 2.970 192 V HA -0.183 3.937 4.120 0.000 0.000 0.260 192 V C 1.574 177.304 176.094 -0.607 0.000 1.100 192 V CA 1.017 63.058 62.300 -0.432 0.000 1.122 192 V CB -0.693 30.804 31.823 -0.543 0.000 0.721 192 V HN 0.519 nan 8.190 nan 0.000 0.483 193 H N -0.676 118.271 119.070 -0.205 0.000 2.486 193 H HA 0.336 4.892 4.556 0.000 0.000 0.284 193 H C 1.660 177.032 175.328 0.073 0.000 1.103 193 H CA 0.656 56.634 56.048 -0.117 0.000 1.089 193 H CB 0.441 30.116 29.762 -0.144 0.000 1.603 193 H HN 0.409 nan 8.280 nan 0.000 0.557 194 G N 2.263 111.131 108.800 0.113 0.000 2.176 194 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 194 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 194 G C -0.171 174.929 174.900 0.334 0.000 1.024 194 G CA 0.334 45.553 45.100 0.198 0.000 0.755 194 G HN 0.586 nan 8.290 nan 0.000 0.507 195 N N -1.792 117.032 118.700 0.207 0.000 3.367 195 N HA -0.138 4.602 4.740 0.000 0.000 0.269 195 N C 0.953 176.526 175.510 0.105 0.000 1.861 195 N CA 0.794 53.909 53.050 0.108 0.000 1.994 195 N CB -1.139 37.446 38.487 0.163 0.000 0.686 195 N HN 0.447 nan 8.380 nan 0.000 0.502 196 L N 2.677 123.808 121.223 -0.154 0.000 2.353 196 L HA -0.098 4.243 4.340 0.000 0.000 0.220 196 L C 1.600 178.309 176.870 -0.268 0.000 1.133 196 L CA 0.758 55.412 54.840 -0.310 0.000 0.798 196 L CB -0.355 41.335 42.059 -0.615 0.000 0.922 196 L HN 0.461 nan 8.230 nan 0.000 0.445 197 F N -0.971 118.812 119.950 -0.278 0.000 2.449 197 F HA -0.208 4.319 4.527 0.000 0.000 0.299 197 F C 1.692 177.368 175.800 -0.206 0.000 1.092 197 F CA 0.757 58.621 58.000 -0.226 0.000 1.446 197 F CB -0.828 37.973 39.000 -0.332 0.000 1.084 197 F HN 0.120 nan 8.300 nan 0.000 0.567 198 Y N -1.219 119.246 120.300 0.274 0.000 2.458 198 Y HA 0.138 4.689 4.550 0.000 0.000 0.256 198 Y C 0.798 176.816 175.900 0.197 0.000 1.159 198 Y CA -0.761 57.525 58.100 0.311 0.000 1.261 198 Y CB -0.651 38.078 38.460 0.448 0.000 1.119 198 Y HN -0.042 nan 8.280 nan 0.000 0.524 199 N N 2.573 121.223 118.700 -0.082 0.000 2.406 199 N HA 0.073 4.813 4.740 0.000 0.000 0.251 199 N C -1.858 173.429 175.510 -0.370 0.000 1.069 199 N CA -1.655 50.904 53.050 -0.818 0.000 0.947 199 N CB 1.216 38.893 38.487 -1.351 0.000 1.111 199 N HN -0.122 nan 8.380 nan 0.000 0.497 200 P HA -0.138 nan 4.420 nan 0.000 0.218 200 P C 0.713 177.828 177.300 -0.308 0.000 1.149 200 P CA 1.192 64.152 63.100 -0.234 0.000 0.817 200 P CB 0.010 31.563 31.700 -0.245 0.000 0.785 201 F N -0.856 118.974 119.950 -0.201 0.000 2.293 201 F HA -0.129 4.398 4.527 0.000 0.000 0.300 201 F C 2.816 178.580 175.800 -0.060 0.000 1.086 201 F CA 1.118 59.062 58.000 -0.093 0.000 1.375 201 F CB -1.257 37.693 39.000 -0.083 0.000 1.045 201 F HN 0.114 nan 8.300 nan 0.000 0.516 202 H N -0.122 118.916 119.070 -0.053 0.000 2.363 202 H HA -0.056 4.501 4.556 0.000 0.000 0.301 202 H C 2.394 177.702 175.328 -0.034 0.000 1.074 202 H CA 1.473 57.497 56.048 -0.040 0.000 1.354 202 H CB -0.398 29.315 29.762 -0.082 0.000 1.397 202 H HN 0.319 nan 8.280 nan 0.000 0.516 203 G N 1.092 109.883 108.800 -0.016 0.000 2.422 203 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 203 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 203 G C 1.730 176.517 174.900 -0.188 0.000 1.140 203 G CA 0.324 45.362 45.100 -0.103 0.000 0.775 203 G HN 0.250 nan 8.290 nan 0.000 0.545 204 L N 1.042 122.185 121.223 -0.133 0.000 2.027 204 L HA 0.037 4.378 4.340 0.000 0.000 0.206 204 L C 3.019 179.857 176.870 -0.054 0.000 1.074 204 L CA 1.803 56.562 54.840 -0.135 0.000 0.745 204 L CB -1.108 40.984 42.059 0.055 0.000 0.898 204 L HN 0.276 nan 8.230 nan 0.000 0.433 205 S N -0.725 115.003 115.700 0.047 0.000 2.383 205 S HA -0.162 4.308 4.470 0.000 0.000 0.229 205 S C 2.069 176.610 174.600 -0.098 0.000 1.030 205 S CA 1.262 59.510 58.200 0.079 0.000 1.002 205 S CB -0.165 63.044 63.200 0.014 0.000 0.829 205 S HN 0.360 nan 8.310 nan 0.000 0.467 206 I N 1.292 121.674 120.570 -0.314 0.000 2.202 206 I HA -0.159 4.011 4.170 0.000 0.000 0.242 206 I C 2.748 178.533 176.117 -0.554 0.000 1.091 206 I CA 1.026 62.009 61.300 -0.528 0.000 1.368 206 I CB -0.568 37.043 38.000 -0.648 0.000 1.058 206 I HN 0.349 nan 8.210 nan 0.000 0.410 207 A N 1.052 123.611 122.820 -0.435 0.000 1.892 207 A HA -0.248 4.072 4.320 0.000 0.000 0.218 207 A C 2.055 179.466 177.584 -0.289 0.000 1.188 207 A CA 1.881 53.685 52.037 -0.389 0.000 0.631 207 A CB -1.055 17.628 19.000 -0.528 0.000 0.822 207 A HN 0.350 nan 8.150 nan 0.000 0.447 208 F N -0.933 119.007 119.950 -0.017 0.000 2.186 208 F HA -0.059 4.468 4.527 0.000 0.000 0.299 208 F C 2.022 177.859 175.800 0.063 0.000 1.090 208 F CA 1.055 59.084 58.000 0.049 0.000 1.307 208 F CB -0.805 38.239 39.000 0.072 0.000 1.019 208 F HN 0.245 nan 8.300 nan 0.000 0.489 209 L N -0.997 120.326 121.223 0.166 0.000 2.027 209 L HA -0.216 4.124 4.340 0.000 0.000 0.206 209 L C 2.267 179.286 176.870 0.248 0.000 1.074 209 L CA 1.835 56.769 54.840 0.157 0.000 0.745 209 L CB -1.015 41.083 42.059 0.065 0.000 0.898 209 L HN 0.034 nan 8.230 nan 0.000 0.433 210 Y N 0.190 120.529 120.300 0.064 0.000 2.181 210 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 210 Y C 2.584 178.520 175.900 0.061 0.000 1.146 210 Y CA 0.737 58.865 58.100 0.046 0.000 1.164 210 Y CB -1.627 36.837 38.460 0.007 0.000 0.982 210 Y HN 0.266 nan 8.280 nan 0.000 0.515 211 G N -1.001 107.942 108.800 0.237 0.000 2.442 211 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 211 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 211 G C 1.964 176.971 174.900 0.178 0.000 1.141 211 G CA 1.267 46.475 45.100 0.179 0.000 0.763 211 G HN 0.389 nan 8.290 nan 0.000 0.554 212 S N 0.784 116.609 115.700 0.209 0.000 2.382 212 S HA 0.021 4.491 4.470 0.000 0.000 0.228 212 S C 2.689 177.410 174.600 0.203 0.000 1.027 212 S CA 1.185 59.498 58.200 0.189 0.000 0.991 212 S CB -0.214 63.102 63.200 0.194 0.000 0.823 212 S HN 0.594 nan 8.310 nan 0.000 0.469 213 A N 1.138 124.074 122.820 0.192 0.000 1.935 213 A HA 0.139 4.459 4.320 0.000 0.000 0.214 213 A C 2.038 179.705 177.584 0.138 0.000 1.178 213 A CA 0.787 52.927 52.037 0.172 0.000 0.640 213 A CB -0.597 18.482 19.000 0.132 0.000 0.825 213 A HN 0.407 nan 8.150 nan 0.000 0.447 214 L N -0.476 120.812 121.223 0.109 0.000 2.012 214 L HA -0.154 4.187 4.340 0.000 0.000 0.210 214 L C 2.167 179.069 176.870 0.053 0.000 1.073 214 L CA 2.231 57.110 54.840 0.066 0.000 0.748 214 L CB -0.683 41.403 42.059 0.045 0.000 0.891 214 L HN 0.309 nan 8.230 nan 0.000 0.431 215 L N -1.616 119.640 121.223 0.056 0.000 2.044 215 L HA -0.114 4.226 4.340 0.000 0.000 0.205 215 L C 2.291 179.235 176.870 0.123 0.000 1.075 215 L CA 1.616 56.456 54.840 0.000 0.000 0.747 215 L CB -1.016 41.028 42.059 -0.025 0.000 0.903 215 L HN 0.271 nan 8.230 nan 0.000 0.435 216 F N 0.383 120.358 119.950 0.042 0.000 2.171 216 F HA -0.127 4.400 4.527 0.000 0.000 0.300 216 F C 2.443 178.277 175.800 0.055 0.000 1.090 216 F CA 0.856 58.899 58.000 0.072 0.000 1.293 216 F CB -1.082 37.966 39.000 0.080 0.000 1.013 216 F HN 0.208 nan 8.300 nan 0.000 0.486 217 A N -0.163 122.789 122.820 0.220 0.000 1.877 217 A HA -0.235 4.085 4.320 0.000 0.000 0.216 217 A C 2.352 180.011 177.584 0.124 0.000 1.186 217 A CA 1.861 53.965 52.037 0.112 0.000 0.620 217 A CB -0.750 18.296 19.000 0.077 0.000 0.822 217 A HN 0.381 nan 8.150 nan 0.000 0.443 218 M N -1.889 117.783 119.600 0.120 0.000 2.065 218 M HA -0.205 4.275 4.480 0.000 0.000 0.259 218 M C 2.323 178.720 176.300 0.162 0.000 1.069 218 M CA 2.251 57.624 55.300 0.122 0.000 1.110 218 M CB -0.529 31.968 32.600 -0.172 0.000 1.328 218 M HN 0.720 nan 8.290 nan 0.000 0.405 219 H N -0.264 118.836 119.070 0.050 0.000 2.299 219 H HA -0.019 4.537 4.556 0.000 0.000 0.302 219 H C 1.956 177.363 175.328 0.131 0.000 1.078 219 H CA 2.138 58.218 56.048 0.054 0.000 1.323 219 H CB -0.694 29.062 29.762 -0.010 0.000 1.381 219 H HN 0.316 nan 8.280 nan 0.000 0.498 220 G N -0.007 108.876 108.800 0.139 0.000 2.440 220 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 220 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 220 G C 1.894 176.737 174.900 -0.095 0.000 1.154 220 G CA 1.124 46.204 45.100 -0.033 0.000 0.767 220 G HN 0.626 nan 8.290 nan 0.000 0.552 221 A N -0.093 122.704 122.820 -0.039 0.000 1.969 221 A HA 0.058 4.379 4.320 0.000 0.000 0.218 221 A C 2.514 180.036 177.584 -0.103 0.000 1.169 221 A CA 2.309 54.303 52.037 -0.071 0.000 0.635 221 A CB -0.708 18.273 19.000 -0.033 0.000 0.810 221 A HN 0.302 nan 8.150 nan 0.000 0.445 222 T N 0.591 115.116 114.554 -0.047 0.000 2.668 222 T HA -0.086 4.264 4.350 0.000 0.000 0.262 222 T C 1.826 176.479 174.700 -0.079 0.000 1.045 222 T CA 1.412 63.489 62.100 -0.037 0.000 1.152 222 T CB -0.292 68.685 68.868 0.182 0.000 0.864 222 T HN 0.291 nan 8.240 nan 0.000 0.419 223 I N 1.492 121.980 120.570 -0.137 0.000 2.151 223 I HA -0.142 4.028 4.170 0.000 0.000 0.243 223 I C 2.382 178.434 176.117 -0.108 0.000 1.080 223 I CA 1.445 62.666 61.300 -0.132 0.000 1.339 223 I CB -1.449 36.413 38.000 -0.231 0.000 1.039 223 I HN 0.278 nan 8.210 nan 0.000 0.409 224 L N 0.530 121.671 121.223 -0.137 0.000 2.046 224 L HA -0.160 4.181 4.340 0.000 0.000 0.208 224 L C 2.786 179.574 176.870 -0.138 0.000 1.077 224 L CA 1.347 56.099 54.840 -0.147 0.000 0.747 224 L CB -0.794 41.160 42.059 -0.176 0.000 0.896 224 L HN 0.187 nan 8.230 nan 0.000 0.432 225 A N 0.096 122.836 122.820 -0.134 0.000 1.978 225 A HA -0.131 4.189 4.320 0.000 0.000 0.220 225 A C 1.965 179.519 177.584 -0.049 0.000 1.170 225 A CA 1.819 53.781 52.037 -0.124 0.000 0.636 225 A CB -0.679 18.210 19.000 -0.184 0.000 0.810 225 A HN 0.373 nan 8.150 nan 0.000 0.448 226 V N -1.762 118.155 119.914 0.004 0.000 3.444 226 V HA 0.121 4.241 4.120 0.000 0.000 0.308 226 V C 1.603 177.736 176.094 0.065 0.000 1.371 226 V CA 0.921 63.315 62.300 0.157 0.000 1.141 226 V CB -0.782 31.184 31.823 0.239 0.000 1.037 226 V HN 0.552 nan 8.190 nan 0.000 0.433 227 S N 2.340 118.006 115.700 -0.057 0.000 2.447 227 S HA -0.221 4.250 4.470 0.000 0.000 0.233 227 S C 1.926 176.445 174.600 -0.134 0.000 1.006 227 S CA 1.203 59.360 58.200 -0.071 0.000 0.957 227 S CB -0.725 62.423 63.200 -0.086 0.000 0.773 227 S HN 0.873 nan 8.310 nan 0.000 0.507 228 R N 0.353 120.678 120.500 -0.292 0.000 2.357 228 R HA 0.092 4.432 4.340 0.000 0.000 0.202 228 R C 0.126 176.027 176.300 -0.665 0.000 1.047 228 R CA 0.853 56.670 56.100 -0.471 0.000 1.034 228 R CB -0.708 29.221 30.300 -0.619 0.000 0.875 228 R HN 0.564 nan 8.270 nan 0.000 0.473 229 F N -0.274 119.673 119.950 -0.006 0.000 2.775 229 F HA 0.436 4.963 4.527 0.000 0.000 0.313 229 F C 1.091 176.890 175.800 -0.001 0.000 1.121 229 F CA -0.233 57.765 58.000 -0.003 0.000 1.206 229 F CB 1.460 40.456 39.000 -0.007 0.000 1.052 229 F HN 0.156 nan 8.300 nan 0.000 0.524 230 G N 0.726 109.575 108.800 0.082 0.000 2.147 230 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 230 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 230 G C 1.408 176.352 174.900 0.073 0.000 1.005 230 G CA 0.210 45.348 45.100 0.064 0.000 0.713 230 G HN 0.671 nan 8.290 nan 0.000 0.515 231 G N 1.096 109.951 108.800 0.092 0.000 2.475 231 G HA2 -0.168 3.793 3.960 0.000 0.000 0.220 231 G HA3 -0.168 3.793 3.960 0.000 0.000 0.220 231 G C 1.487 176.421 174.900 0.056 0.000 1.125 231 G CA 1.641 46.791 45.100 0.083 0.000 0.755 231 G HN 0.911 nan 8.290 nan 0.000 0.565 232 E N 0.967 121.183 120.200 0.026 0.000 2.427 232 E HA -0.065 4.286 4.350 0.000 0.000 0.196 232 E C 0.929 177.547 176.600 0.029 0.000 1.028 232 E CA 0.014 56.426 56.400 0.020 0.000 0.864 232 E CB -0.209 29.484 29.700 -0.012 0.000 0.813 232 E HN 0.316 nan 8.360 nan 0.000 0.514 233 R N 1.677 122.195 120.500 0.030 0.000 3.268 233 R HA 0.144 4.484 4.340 0.000 0.000 0.217 233 R C 0.821 177.138 176.300 0.029 0.000 1.568 233 R CA 0.007 56.119 56.100 0.021 0.000 1.322 233 R CB 0.150 30.461 30.300 0.018 0.000 1.280 233 R HN 0.249 nan 8.270 nan 0.000 0.667 234 E N 0.998 121.216 120.200 0.030 0.000 2.112 234 E HA -0.144 4.207 4.350 0.000 0.000 0.190 234 E C 1.364 177.970 176.600 0.011 0.000 0.979 234 E CA 0.869 57.300 56.400 0.051 0.000 0.814 234 E CB 0.108 29.854 29.700 0.075 0.000 0.762 234 E HN 0.474 nan 8.360 nan 0.000 0.460 235 L N 0.816 122.022 121.223 -0.027 0.000 2.046 235 L HA -0.212 4.129 4.340 0.000 0.000 0.208 235 L C 2.525 179.387 176.870 -0.013 0.000 1.077 235 L CA 1.220 56.037 54.840 -0.038 0.000 0.747 235 L CB -0.182 41.844 42.059 -0.055 0.000 0.896 235 L HN 0.093 nan 8.230 nan 0.000 0.432 236 E N -0.567 119.631 120.200 -0.003 0.000 2.208 236 E HA -0.175 4.175 4.350 0.000 0.000 0.193 236 E C 2.219 178.828 176.600 0.016 0.000 0.988 236 E CA 0.680 57.083 56.400 0.004 0.000 0.828 236 E CB 0.139 29.843 29.700 0.006 0.000 0.763 236 E HN 0.325 nan 8.360 nan 0.000 0.478 237 Q N -0.161 119.655 119.800 0.027 0.000 2.224 237 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 237 Q C 2.224 178.245 176.000 0.036 0.000 0.970 237 Q CA 0.923 56.748 55.803 0.037 0.000 0.865 237 Q CB 0.020 28.792 28.738 0.056 0.000 0.922 237 Q HN 0.451 nan 8.270 nan 0.000 0.445 238 I N 0.410 120.999 120.570 0.032 0.000 2.202 238 I HA -0.219 3.952 4.170 0.000 0.000 0.242 238 I C 2.250 178.377 176.117 0.017 0.000 1.091 238 I CA 1.077 62.393 61.300 0.028 0.000 1.368 238 I CB -0.265 37.744 38.000 0.015 0.000 1.058 238 I HN 0.048 nan 8.210 nan 0.000 0.410 239 A N -0.915 121.911 122.820 0.009 0.000 2.016 239 A HA -0.125 4.195 4.320 0.000 0.000 0.217 239 A C 0.749 178.339 177.584 0.009 0.000 1.162 239 A CA 1.315 53.355 52.037 0.005 0.000 0.662 239 A CB -0.025 18.974 19.000 -0.001 0.000 0.812 239 A HN 0.415 nan 8.150 nan 0.000 0.450 240 D N -1.236 119.172 120.400 0.012 0.000 2.826 240 D HA 0.092 4.732 4.640 0.000 0.000 0.239 240 D C -0.386 175.924 176.300 0.015 0.000 1.329 240 D CA -0.434 53.573 54.000 0.012 0.000 0.854 240 D CB -0.176 40.630 40.800 0.010 0.000 1.494 240 D HN 0.242 nan 8.370 nan 0.000 0.540 241 R N 0.904 121.413 120.500 0.016 0.000 2.474 241 R HA 0.274 4.615 4.340 0.000 0.000 0.290 241 R C 0.323 176.627 176.300 0.007 0.000 0.918 241 R CA 0.931 57.040 56.100 0.015 0.000 1.130 241 R CB 0.206 30.514 30.300 0.013 0.000 0.881 241 R HN 0.373 nan 8.270 nan 0.000 0.416 242 G N 0.823 109.627 108.800 0.006 0.000 2.932 242 G HA2 0.101 4.061 3.960 0.000 0.000 0.283 242 G HA3 0.101 4.061 3.960 0.000 0.000 0.283 242 G C 0.419 175.292 174.900 -0.046 0.000 1.336 242 G CA -0.278 44.819 45.100 -0.005 0.000 1.056 242 G HN 0.567 nan 8.290 nan 0.000 0.522 243 T N -0.427 114.074 114.554 -0.088 0.000 2.929 243 T HA -0.031 4.319 4.350 0.000 0.000 0.271 243 T C 2.489 177.006 174.700 -0.305 0.000 1.085 243 T CA 2.270 64.239 62.100 -0.219 0.000 1.125 243 T CB -0.494 68.190 68.868 -0.307 0.000 0.874 243 T HN 0.637 nan 8.240 nan 0.000 0.494 244 A N 0.982 123.726 122.820 -0.125 0.000 1.877 244 A HA 0.220 4.540 4.320 0.000 0.000 0.216 244 A C 2.707 180.284 177.584 -0.012 0.000 1.186 244 A CA 1.872 53.910 52.037 0.002 0.000 0.620 244 A CB -1.293 17.803 19.000 0.160 0.000 0.822 244 A HN 0.616 nan 8.150 nan 0.000 0.443 245 A N -0.473 122.347 122.820 0.001 0.000 1.969 245 A HA -0.121 4.199 4.320 0.000 0.000 0.218 245 A C 1.912 179.486 177.584 -0.017 0.000 1.169 245 A CA 1.575 53.624 52.037 0.019 0.000 0.635 245 A CB -0.416 18.605 19.000 0.036 0.000 0.810 245 A HN 0.659 nan 8.150 nan 0.000 0.445 246 E N -0.449 119.710 120.200 -0.069 0.000 2.076 246 E HA -0.118 4.232 4.350 0.000 0.000 0.190 246 E C 2.300 178.803 176.600 -0.162 0.000 0.979 246 E CA 0.795 57.135 56.400 -0.101 0.000 0.807 246 E CB -0.138 29.497 29.700 -0.110 0.000 0.761 246 E HN 0.555 nan 8.360 nan 0.000 0.454 247 R N 0.866 121.243 120.500 -0.205 0.000 2.096 247 R HA -0.085 4.255 4.340 0.000 0.000 0.235 247 R C 2.391 178.602 176.300 -0.148 0.000 1.127 247 R CA 1.085 57.046 56.100 -0.232 0.000 0.968 247 R CB -0.359 29.777 30.300 -0.274 0.000 0.861 247 R HN 0.085 nan 8.270 nan 0.000 0.440 248 A N 1.680 124.466 122.820 -0.057 0.000 1.865 248 A HA -0.159 4.162 4.320 0.000 0.000 0.217 248 A C 2.452 180.102 177.584 0.109 0.000 1.191 248 A CA 1.842 53.906 52.037 0.045 0.000 0.623 248 A CB -0.874 18.182 19.000 0.094 0.000 0.826 248 A HN 0.395 nan 8.150 nan 0.000 0.444 249 A N -0.620 122.228 122.820 0.046 0.000 1.933 249 A HA -0.037 4.283 4.320 0.000 0.000 0.218 249 A C 2.165 179.707 177.584 -0.071 0.000 1.175 249 A CA 1.578 53.643 52.037 0.046 0.000 0.628 249 A CB -0.568 18.440 19.000 0.013 0.000 0.814 249 A HN 0.482 nan 8.150 nan 0.000 0.444 250 L N -2.221 118.839 121.223 -0.271 0.000 2.240 250 L HA -0.054 4.286 4.340 0.000 0.000 0.211 250 L C 2.365 178.766 176.870 -0.782 0.000 1.106 250 L CA 0.898 55.335 54.840 -0.672 0.000 0.793 250 L CB -0.450 41.007 42.059 -1.004 0.000 0.927 250 L HN 0.509 nan 8.230 nan 0.000 0.446 251 F N 0.199 119.795 119.950 -0.590 0.000 2.091 251 F HA -0.277 4.250 4.527 0.000 0.000 0.299 251 F C 1.961 177.451 175.800 -0.517 0.000 1.103 251 F CA 1.787 59.445 58.000 -0.570 0.000 1.228 251 F CB -0.374 38.232 39.000 -0.656 0.000 0.984 251 F HN -0.011 nan 8.300 nan 0.000 0.477 252 W N 0.265 121.547 121.300 -0.029 0.000 2.418 252 W HA -0.009 4.652 4.660 0.000 0.000 0.292 252 W C 2.785 179.196 176.519 -0.180 0.000 1.213 252 W CA 1.058 58.340 57.345 -0.105 0.000 1.283 252 W CB -0.469 28.931 29.460 -0.099 0.000 1.119 252 W HN -0.107 nan 8.180 nan 0.000 0.542 253 R N -0.205 120.311 120.500 0.026 0.000 2.070 253 R HA -0.186 4.154 4.340 0.000 0.000 0.233 253 R C 1.961 178.377 176.300 0.194 0.000 1.137 253 R CA 2.152 58.306 56.100 0.090 0.000 0.945 253 R CB -0.760 29.579 30.300 0.065 0.000 0.845 253 R HN 0.084 nan 8.270 nan 0.000 0.430 254 W N 0.499 121.731 121.300 -0.112 0.000 2.374 254 W HA -0.040 4.620 4.660 0.000 0.000 0.288 254 W C 2.178 178.572 176.519 -0.208 0.000 1.218 254 W CA 1.179 58.427 57.345 -0.161 0.000 1.245 254 W CB -1.151 28.180 29.460 -0.214 0.000 1.126 254 W HN 0.158 nan 8.180 nan 0.000 0.545 255 T N 0.741 115.233 114.554 -0.104 0.000 2.698 255 T HA -0.121 4.229 4.350 0.000 0.000 0.260 255 T C 1.690 176.409 174.700 0.032 0.000 1.044 255 T CA 2.002 64.006 62.100 -0.159 0.000 1.149 255 T CB -0.308 68.295 68.868 -0.442 0.000 0.864 255 T HN 0.195 nan 8.240 nan 0.000 0.419 256 M N -0.766 118.904 119.600 0.117 0.000 2.306 256 M HA 0.597 5.077 4.480 0.000 0.000 0.292 256 M C 1.303 177.766 176.300 0.273 0.000 1.018 256 M CA 0.242 55.656 55.300 0.190 0.000 1.007 256 M CB 0.967 33.696 32.600 0.215 0.000 1.510 256 M HN 0.295 nan 8.290 nan 0.000 0.537 257 G N 2.119 111.056 108.800 0.229 0.000 2.157 257 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 257 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 257 G C -0.229 174.905 174.900 0.389 0.000 0.979 257 G CA 0.471 45.733 45.100 0.271 0.000 0.650 257 G HN 0.821 nan 8.290 nan 0.000 0.529 258 F N -0.526 119.490 119.950 0.111 0.000 2.779 258 F HA 0.777 5.304 4.527 0.000 0.000 0.316 258 F C -0.832 175.038 175.800 0.116 0.000 1.164 258 F CA -1.201 56.860 58.000 0.102 0.000 0.924 258 F CB 0.740 39.790 39.000 0.083 0.000 1.348 258 F HN 0.448 nan 8.300 nan 0.000 0.467 259 N N 0.983 119.670 118.700 -0.021 0.000 3.179 259 N HA 0.709 5.449 4.740 0.000 0.000 0.250 259 N C -1.911 173.623 175.510 0.041 0.000 1.507 259 N CA -0.606 52.393 53.050 -0.086 0.000 0.883 259 N CB 1.775 40.287 38.487 0.040 0.000 1.435 259 N HN 1.119 nan 8.380 nan 0.000 0.532 260 A N -0.118 122.722 122.820 0.034 0.000 2.392 260 A HA 0.834 5.154 4.320 0.000 0.000 0.283 260 A C 0.021 177.673 177.584 0.113 0.000 1.197 260 A CA -0.225 51.890 52.037 0.130 0.000 0.895 260 A CB 0.683 19.739 19.000 0.094 0.000 1.400 260 A HN 0.848 nan 8.150 nan 0.000 0.461 261 T N -3.145 111.482 114.554 0.122 0.000 2.949 261 T HA 0.434 4.785 4.350 0.000 0.000 0.287 261 T C 0.950 175.710 174.700 0.101 0.000 1.034 261 T CA -0.057 62.101 62.100 0.097 0.000 1.018 261 T CB 0.871 69.791 68.868 0.087 0.000 1.135 261 T HN 0.491 nan 8.240 nan 0.000 0.532 262 M N 0.361 120.027 119.600 0.109 0.000 2.144 262 M HA -0.055 4.425 4.480 0.000 0.000 0.260 262 M C 2.117 178.543 176.300 0.211 0.000 1.067 262 M CA 1.817 57.210 55.300 0.156 0.000 1.095 262 M CB -0.774 31.908 32.600 0.136 0.000 1.365 262 M HN 0.896 nan 8.290 nan 0.000 0.406 263 E N -1.490 118.795 120.200 0.142 0.000 2.051 263 E HA -0.064 4.286 4.350 0.000 0.000 0.189 263 E C 1.936 178.617 176.600 0.135 0.000 0.979 263 E CA 1.012 57.494 56.400 0.137 0.000 0.803 263 E CB -0.439 29.299 29.700 0.064 0.000 0.761 263 E HN 0.600 nan 8.360 nan 0.000 0.451 264 G N 1.326 110.186 108.800 0.101 0.000 2.443 264 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 264 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 264 G C 1.506 176.485 174.900 0.133 0.000 1.131 264 G CA 0.513 45.665 45.100 0.086 0.000 0.775 264 G HN 0.293 nan 8.290 nan 0.000 0.547 265 I N 1.052 121.670 120.570 0.080 0.000 2.248 265 I HA -0.216 3.954 4.170 0.000 0.000 0.248 265 I C 2.356 178.325 176.117 -0.247 0.000 1.107 265 I CA 1.379 62.626 61.300 -0.089 0.000 1.373 265 I CB -0.465 37.328 38.000 -0.344 0.000 1.055 265 I HN 0.327 nan 8.210 nan 0.000 0.418 266 H N -0.341 118.671 119.070 -0.096 0.000 2.457 266 H HA 0.020 4.576 4.556 0.000 0.000 0.294 266 H C 2.244 177.545 175.328 -0.044 0.000 1.064 266 H CA 1.245 57.215 56.048 -0.131 0.000 1.330 266 H CB -0.058 29.625 29.762 -0.132 0.000 1.395 266 H HN 0.328 nan 8.280 nan 0.000 0.541 267 R N -0.633 119.925 120.500 0.097 0.000 2.100 267 R HA -0.093 4.247 4.340 0.000 0.000 0.220 267 R C 1.616 178.040 176.300 0.208 0.000 1.091 267 R CA 1.054 57.237 56.100 0.139 0.000 0.986 267 R CB -0.356 29.997 30.300 0.088 0.000 0.888 267 R HN 0.375 nan 8.270 nan 0.000 0.444 268 W N 1.574 122.913 121.300 0.066 0.000 2.338 268 W HA -0.204 4.457 4.660 0.000 0.000 0.304 268 W C 2.630 179.162 176.519 0.020 0.000 1.212 268 W CA 1.290 58.667 57.345 0.054 0.000 1.264 268 W CB -0.298 29.142 29.460 -0.033 0.000 1.142 268 W HN 0.189 nan 8.180 nan 0.000 0.512 269 A N 0.274 123.173 122.820 0.132 0.000 1.851 269 A HA -0.255 4.065 4.320 0.000 0.000 0.216 269 A C 1.928 179.506 177.584 -0.010 0.000 1.195 269 A CA 1.897 53.909 52.037 -0.041 0.000 0.622 269 A CB -1.162 17.690 19.000 -0.247 0.000 0.831 269 A HN 0.358 nan 8.150 nan 0.000 0.444 270 I N -2.301 118.258 120.570 -0.018 0.000 2.286 270 I HA -0.266 3.904 4.170 0.000 0.000 0.248 270 I C 2.258 178.282 176.117 -0.155 0.000 1.115 270 I CA 1.491 62.725 61.300 -0.110 0.000 1.392 270 I CB -0.090 37.814 38.000 -0.161 0.000 1.065 270 I HN 0.623 nan 8.210 nan 0.000 0.418 271 W N -0.253 121.047 121.300 0.000 0.000 2.481 271 W HA -0.142 4.518 4.660 0.000 0.000 0.293 271 W C 2.420 178.891 176.519 -0.080 0.000 1.201 271 W CA 0.656 57.975 57.345 -0.044 0.000 1.328 271 W CB -0.307 29.116 29.460 -0.062 0.000 1.112 271 W HN 0.110 nan 8.180 nan 0.000 0.546 272 M N 1.182 120.924 119.600 0.237 0.000 2.082 272 M HA -0.183 4.297 4.480 0.000 0.000 0.258 272 M C 2.104 178.470 176.300 0.111 0.000 1.069 272 M CA 2.515 57.941 55.300 0.210 0.000 1.102 272 M CB -0.978 31.771 32.600 0.249 0.000 1.336 272 M HN -0.031 nan 8.290 nan 0.000 0.404 273 A N -0.650 122.212 122.820 0.071 0.000 1.858 273 A HA -0.125 4.195 4.320 0.000 0.000 0.216 273 A C 2.196 179.791 177.584 0.018 0.000 1.190 273 A CA 2.609 54.676 52.037 0.051 0.000 0.617 273 A CB -1.749 17.266 19.000 0.026 0.000 0.827 273 A HN 0.739 nan 8.150 nan 0.000 0.443 274 V N -1.970 117.916 119.914 -0.047 0.000 2.759 274 V HA -0.100 4.021 4.120 0.000 0.000 0.256 274 V C 2.100 178.173 176.094 -0.035 0.000 1.080 274 V CA 1.889 64.154 62.300 -0.057 0.000 1.101 274 V CB -0.808 30.904 31.823 -0.185 0.000 0.698 274 V HN 0.424 nan 8.190 nan 0.000 0.477 275 L N -0.367 120.784 121.223 -0.120 0.000 2.376 275 L HA -0.021 4.320 4.340 0.000 0.000 0.219 275 L C 2.581 179.404 176.870 -0.078 0.000 1.133 275 L CA 0.708 55.387 54.840 -0.268 0.000 0.816 275 L CB -0.351 41.123 42.059 -0.976 0.000 0.933 275 L HN 0.244 nan 8.230 nan 0.000 0.449 276 V N 0.184 120.133 119.914 0.058 0.000 2.231 276 V HA -0.354 3.766 4.120 0.000 0.000 0.248 276 V C 2.605 178.796 176.094 0.162 0.000 1.054 276 V CA 2.717 65.124 62.300 0.178 0.000 1.015 276 V CB -1.056 30.859 31.823 0.154 0.000 0.638 276 V HN 0.657 nan 8.190 nan 0.000 0.444 277 T N -2.196 112.447 114.554 0.148 0.000 3.043 277 T HA 0.084 4.434 4.350 0.000 0.000 0.263 277 T C 1.829 176.712 174.700 0.304 0.000 1.094 277 T CA 0.698 62.912 62.100 0.190 0.000 1.127 277 T CB -0.224 68.752 68.868 0.181 0.000 0.905 277 T HN 0.299 nan 8.240 nan 0.000 0.490 278 L N 1.896 123.267 121.223 0.246 0.000 1.976 278 L HA -0.090 4.250 4.340 0.000 0.000 0.209 278 L C 3.323 180.384 176.870 0.319 0.000 1.071 278 L CA 1.954 56.950 54.840 0.259 0.000 0.746 278 L CB -1.140 40.960 42.059 0.069 0.000 0.890 278 L HN 0.472 nan 8.230 nan 0.000 0.432 279 T N -3.128 111.589 114.554 0.272 0.000 2.821 279 T HA -0.080 4.270 4.350 0.000 0.000 0.267 279 T C 1.936 176.800 174.700 0.274 0.000 1.046 279 T CA 0.876 63.190 62.100 0.357 0.000 1.139 279 T CB -1.021 68.143 68.868 0.493 0.000 0.871 279 T HN 0.391 nan 8.240 nan 0.000 0.454 280 G N 1.645 110.577 108.800 0.221 0.000 2.491 280 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 280 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 280 G C 1.769 176.701 174.900 0.052 0.000 1.180 280 G CA 0.770 45.947 45.100 0.128 0.000 0.774 280 G HN 0.661 nan 8.290 nan 0.000 0.562 281 G N 0.695 109.523 108.800 0.047 0.000 2.450 281 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 281 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 281 G C 1.785 176.593 174.900 -0.155 0.000 1.130 281 G CA 0.846 45.766 45.100 -0.300 0.000 0.760 281 G HN 0.463 nan 8.290 nan 0.000 0.557 282 I N 1.054 121.703 120.570 0.132 0.000 2.163 282 I HA -0.034 4.136 4.170 0.000 0.000 0.240 282 I C 3.119 179.112 176.117 -0.207 0.000 1.081 282 I CA 1.001 62.262 61.300 -0.064 0.000 1.353 282 I CB -0.499 37.233 38.000 -0.447 0.000 1.054 282 I HN 0.224 nan 8.210 nan 0.000 0.407 283 G N 1.564 110.269 108.800 -0.159 0.000 2.476 283 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 283 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 283 G C 1.565 176.494 174.900 0.048 0.000 1.164 283 G CA 0.717 45.802 45.100 -0.025 0.000 0.768 283 G HN 0.177 nan 8.290 nan 0.000 0.560 284 I N 0.692 121.263 120.570 0.001 0.000 2.142 284 I HA -0.092 4.078 4.170 0.000 0.000 0.240 284 I C 2.670 178.827 176.117 0.065 0.000 1.078 284 I CA 0.717 62.023 61.300 0.010 0.000 1.343 284 I CB -1.384 36.527 38.000 -0.147 0.000 1.046 284 I HN 0.177 nan 8.210 nan 0.000 0.405 285 L N 0.739 121.941 121.223 -0.036 0.000 2.127 285 L HA -0.158 4.182 4.340 0.000 0.000 0.211 285 L C 2.246 179.151 176.870 0.057 0.000 1.089 285 L CA 1.720 56.547 54.840 -0.022 0.000 0.757 285 L CB -0.536 41.476 42.059 -0.079 0.000 0.899 285 L HN 0.146 nan 8.230 nan 0.000 0.434 286 L N -1.283 120.005 121.223 0.108 0.000 2.395 286 L HA 0.014 4.354 4.340 0.000 0.000 0.218 286 L C 0.980 177.944 176.870 0.157 0.000 1.130 286 L CA -0.017 54.916 54.840 0.154 0.000 0.826 286 L CB -0.358 41.865 42.059 0.274 0.000 0.941 286 L HN 0.046 nan 8.230 nan 0.000 0.451 287 S N 0.257 116.092 115.700 0.225 0.000 2.430 287 S HA 0.371 4.841 4.470 0.000 0.000 0.282 287 S C 1.063 175.607 174.600 -0.094 0.000 1.186 287 S CA 0.498 58.758 58.200 0.100 0.000 1.060 287 S CB 0.754 64.064 63.200 0.182 0.000 0.966 287 S HN 0.566 nan 8.310 nan 0.000 0.501 288 G N 3.145 111.909 108.800 -0.061 0.000 2.241 288 G HA2 -0.348 3.613 3.960 0.000 0.000 0.244 288 G HA3 -0.348 3.613 3.960 0.000 0.000 0.244 288 G C 1.022 175.921 174.900 -0.003 0.000 0.998 288 G CA 0.777 45.898 45.100 0.036 0.000 0.621 288 G HN 0.795 nan 8.290 nan 0.000 0.519 289 T N -2.500 112.049 114.554 -0.007 0.000 3.010 289 T HA 0.424 4.775 4.350 0.000 0.000 0.252 289 T C 2.002 176.690 174.700 -0.020 0.000 1.047 289 T CA 1.974 64.069 62.100 -0.008 0.000 1.140 289 T CB 0.329 69.202 68.868 0.008 0.000 0.885 289 T HN 0.658 nan 8.240 nan 0.000 0.464 290 V N -0.079 119.813 119.914 -0.037 0.000 3.251 290 V HA 0.381 4.501 4.120 0.000 0.000 0.239 290 V C 0.128 176.154 176.094 -0.114 0.000 1.332 290 V CA -0.135 62.141 62.300 -0.040 0.000 1.224 290 V CB 1.315 33.138 31.823 0.001 0.000 1.004 290 V HN 0.299 nan 8.190 nan 0.000 0.464 291 V N 1.252 121.013 119.914 -0.254 0.000 2.444 291 V HA 0.422 4.542 4.120 0.000 0.000 0.294 291 V C 0.293 176.150 176.094 -0.394 0.000 1.022 291 V CA -0.363 61.648 62.300 -0.482 0.000 0.850 291 V CB 1.637 32.693 31.823 -1.278 0.000 0.992 291 V HN 0.274 nan 8.190 nan 0.000 0.426 292 D N 2.352 122.606 120.400 -0.243 0.000 2.249 292 D HA 0.028 4.668 4.640 0.000 0.000 0.205 292 D C 0.630 176.844 176.300 -0.143 0.000 0.962 292 D CA 1.045 54.963 54.000 -0.137 0.000 0.860 292 D CB 0.397 41.136 40.800 -0.101 0.000 0.955 292 D HN 0.501 nan 8.370 nan 0.000 0.505 293 N N -0.490 118.084 118.700 -0.210 0.000 2.571 293 N HA 0.001 4.741 4.740 0.000 0.000 0.286 293 N C -0.066 175.425 175.510 -0.031 0.000 1.138 293 N CA -0.385 52.625 53.050 -0.066 0.000 0.859 293 N CB 0.398 38.894 38.487 0.015 0.000 1.414 293 N HN -0.121 nan 8.380 nan 0.000 0.529 294 W N 1.805 123.240 121.300 0.225 0.000 2.363 294 W HA -0.154 4.507 4.660 0.000 0.000 0.296 294 W C 1.841 178.565 176.519 0.343 0.000 1.212 294 W CA 0.714 58.232 57.345 0.290 0.000 1.260 294 W CB -0.322 29.297 29.460 0.266 0.000 1.131 294 W HN 0.677 nan 8.180 nan 0.000 0.530 295 Y N 0.522 121.007 120.300 0.308 0.000 2.224 295 Y HA -0.250 4.300 4.550 0.000 0.000 0.289 295 Y C 2.175 178.045 175.900 -0.050 0.000 1.146 295 Y CA 1.898 59.929 58.100 -0.114 0.000 1.182 295 Y CB -0.757 37.591 38.460 -0.187 0.000 0.983 295 Y HN -0.215 nan 8.280 nan 0.000 0.524 296 V N -0.593 119.357 119.914 0.060 0.000 2.244 296 V HA -0.309 3.812 4.120 0.000 0.000 0.244 296 V C 2.114 178.186 176.094 -0.037 0.000 1.042 296 V CA 2.067 64.339 62.300 -0.046 0.000 1.006 296 V CB -1.184 30.662 31.823 0.037 0.000 0.641 296 V HN 0.714 nan 8.190 nan 0.000 0.446 297 W N 1.396 122.633 121.300 -0.106 0.000 2.304 297 W HA -0.245 4.415 4.660 0.000 0.000 0.315 297 W C 2.278 178.799 176.519 0.003 0.000 1.233 297 W CA 2.279 59.591 57.345 -0.055 0.000 1.261 297 W CB -0.747 28.669 29.460 -0.074 0.000 1.150 297 W HN 0.280 nan 8.180 nan 0.000 0.494 298 G N -0.669 108.340 108.800 0.348 0.000 2.498 298 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 298 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 298 G C 1.391 176.134 174.900 -0.262 0.000 1.119 298 G CA 0.820 46.024 45.100 0.173 0.000 0.766 298 G HN 0.314 nan 8.290 nan 0.000 0.552 299 Q N 0.151 119.716 119.800 -0.391 0.000 2.302 299 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 299 Q C 1.611 177.343 176.000 -0.446 0.000 0.936 299 Q CA 0.385 55.909 55.803 -0.465 0.000 0.886 299 Q CB 0.022 28.474 28.738 -0.476 0.000 0.986 299 Q HN 0.424 nan 8.270 nan 0.000 0.487 300 N N -0.070 118.380 118.700 -0.417 0.000 2.336 300 N HA -0.033 4.708 4.740 0.000 0.000 0.189 300 N C 0.202 175.455 175.510 -0.429 0.000 1.113 300 N CA 0.053 52.874 53.050 -0.383 0.000 0.858 300 N CB 0.238 38.539 38.487 -0.309 0.000 0.970 300 N HN 0.257 nan 8.380 nan 0.000 0.471 301 H N 0.012 118.783 119.070 -0.498 0.000 4.596 301 H HA -0.228 4.329 4.556 0.000 0.000 0.075 301 H C 1.585 176.239 175.328 -1.124 0.000 0.481 301 H CA 1.880 57.516 56.048 -0.686 0.000 1.389 301 H CB -1.341 28.216 29.762 -0.342 0.000 1.420 301 H HN 0.425 nan 8.280 nan 0.000 0.852 302 G N 0.589 109.060 108.800 -0.547 0.000 3.061 302 G HA2 0.403 4.363 3.960 0.000 0.000 0.208 302 G HA3 0.403 4.363 3.960 0.000 0.000 0.208 302 G C 0.736 175.273 174.900 -0.604 0.000 1.175 302 G CA 1.648 46.476 45.100 -0.454 0.000 0.812 302 G HN 0.816 nan 8.290 nan 0.000 0.523 303 M N 0.000 119.042 119.600 -0.930 0.000 2.572 303 M HA 0.000 4.480 4.480 0.000 0.000 0.227 303 M CA 0.000 nan 55.300 nan 0.000 0.988 303 M CB 0.000 nan 32.600 nan 0.000 1.302 303 M HN 0.000 nan 8.290 nan 0.000 0.411