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 2vlj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.800 174.900 -0.167 0.000 0.946 1 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 2 S N -0.523 115.040 115.700 -0.228 0.000 2.603 2 S HA 0.663 5.133 4.470 -0.000 0.000 0.268 2 S C -0.490 173.817 174.600 -0.489 0.000 1.317 2 S CA -0.001 58.077 58.200 -0.204 0.000 1.012 2 S CB 0.731 63.863 63.200 -0.113 0.000 0.926 2 S HN 0.579 nan 8.310 nan 0.000 0.539 3 H N -0.484 118.550 119.070 -0.060 0.000 2.946 3 H HA 0.683 5.238 4.556 -0.000 0.000 0.365 3 H C -0.593 174.697 175.328 -0.064 0.000 1.197 3 H CA -0.675 55.317 56.048 -0.093 0.000 1.131 3 H CB 1.797 31.426 29.762 -0.221 0.000 1.849 3 H HN 0.662 nan 8.280 nan 0.000 0.555 4 S N 0.896 116.659 115.700 0.105 0.000 2.579 4 S HA 0.563 5.032 4.470 -0.000 0.000 0.272 4 S C -1.109 173.560 174.600 0.116 0.000 1.141 4 S CA -1.014 57.242 58.200 0.093 0.000 0.843 4 S CB 1.888 65.129 63.200 0.069 0.000 1.122 4 S HN 0.622 nan 8.310 nan 0.000 0.468 5 M N 2.351 122.037 119.600 0.143 0.000 2.253 5 M HA 0.592 5.072 4.480 -0.000 0.000 0.314 5 M C -1.385 174.988 176.300 0.121 0.000 1.019 5 M CA -0.370 55.033 55.300 0.170 0.000 0.932 5 M CB 1.411 34.159 32.600 0.246 0.000 1.606 5 M HN 0.814 nan 8.290 nan 0.000 0.430 6 R N 3.480 123.973 120.500 -0.011 0.000 2.795 6 R HA 0.511 4.851 4.340 -0.000 0.000 0.275 6 R C -2.038 173.917 176.300 -0.576 0.000 0.981 6 R CA -0.714 55.230 56.100 -0.260 0.000 0.917 6 R CB 2.208 32.223 30.300 -0.475 0.000 1.202 6 R HN 0.672 nan 8.270 nan 0.000 0.469 7 Y N 0.837 120.814 120.300 -0.538 0.000 2.391 7 Y HA 0.467 5.016 4.550 -0.000 0.000 0.341 7 Y C -0.593 174.756 175.900 -0.919 0.000 0.965 7 Y CA -0.636 57.071 58.100 -0.656 0.000 1.067 7 Y CB 1.676 39.764 38.460 -0.619 0.000 1.199 7 Y HN 0.385 nan 8.280 nan 0.000 0.450 8 F N 3.895 123.592 119.950 -0.422 0.000 2.477 8 F HA 0.593 5.120 4.527 -0.000 0.000 0.335 8 F C -1.128 174.357 175.800 -0.525 0.000 1.130 8 F CA -0.991 56.828 58.000 -0.302 0.000 0.948 8 F CB 1.043 39.948 39.000 -0.158 0.000 1.154 8 F HN 0.204 nan 8.300 nan 0.000 0.439 9 F N 0.828 120.812 119.950 0.057 0.000 2.507 9 F HA 0.604 5.131 4.527 -0.000 0.000 0.325 9 F C -0.063 175.687 175.800 -0.083 0.000 1.116 9 F CA -0.904 57.057 58.000 -0.064 0.000 0.930 9 F CB 2.284 41.335 39.000 0.085 0.000 1.146 9 F HN 0.227 nan 8.300 nan 0.000 0.447 10 T N 1.314 115.858 114.554 -0.016 0.000 2.812 10 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 10 T C -0.783 173.952 174.700 0.058 0.000 0.990 10 T CA -0.818 61.289 62.100 0.012 0.000 0.960 10 T CB 1.559 70.417 68.868 -0.018 0.000 0.948 10 T HN 0.532 nan 8.240 nan 0.000 0.438 11 S N 2.757 118.550 115.700 0.154 0.000 2.605 11 S HA 0.681 5.151 4.470 -0.000 0.000 0.308 11 S C -0.992 173.722 174.600 0.190 0.000 1.113 11 S CA -0.548 57.815 58.200 0.271 0.000 1.049 11 S CB 0.561 63.985 63.200 0.374 0.000 1.001 11 S HN 0.477 nan 8.310 nan 0.000 0.480 12 V N 4.804 124.821 119.914 0.171 0.000 2.531 12 V HA 0.563 4.683 4.120 -0.000 0.000 0.301 12 V C 0.402 176.572 176.094 0.126 0.000 1.034 12 V CA -0.844 61.530 62.300 0.124 0.000 0.865 12 V CB 1.651 33.518 31.823 0.074 0.000 0.995 12 V HN 1.008 nan 8.190 nan 0.000 0.424 13 S N 4.867 120.644 115.700 0.129 0.000 2.603 13 S HA 0.588 5.058 4.470 -0.000 0.000 0.268 13 S C 0.087 174.728 174.600 0.068 0.000 1.317 13 S CA -0.632 57.636 58.200 0.113 0.000 1.012 13 S CB 0.868 64.155 63.200 0.144 0.000 0.926 13 S HN 0.741 nan 8.310 nan 0.000 0.539 14 R N 0.625 121.160 120.500 0.059 0.000 2.570 14 R HA 0.278 4.618 4.340 -0.000 0.000 0.246 14 R C -3.115 173.206 176.300 0.034 0.000 1.417 14 R CA -1.085 55.037 56.100 0.036 0.000 1.525 14 R CB 0.943 31.265 30.300 0.036 0.000 1.403 14 R HN 0.466 nan 8.270 nan 0.000 0.754 15 P HA 0.279 nan 4.420 nan 0.000 0.278 15 P C 0.671 177.986 177.300 0.025 0.000 1.238 15 P CA 0.263 63.385 63.100 0.037 0.000 0.794 15 P CB 1.438 33.169 31.700 0.052 0.000 0.955 16 G N 1.218 110.032 108.800 0.024 0.000 3.768 16 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 16 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 16 G C 0.678 175.588 174.900 0.016 0.000 1.058 16 G CA -0.232 44.878 45.100 0.017 0.000 0.890 16 G HN 0.410 nan 8.290 nan 0.000 0.393 17 R N 0.264 120.775 120.500 0.018 0.000 1.734 17 R HA 0.785 5.125 4.340 -0.000 0.000 0.117 17 R C 1.569 177.883 176.300 0.023 0.000 1.243 17 R CA 0.906 57.020 56.100 0.023 0.000 1.776 17 R CB -0.476 29.839 30.300 0.025 0.000 1.324 17 R HN 0.423 nan 8.270 nan 0.000 0.640 18 G N -0.730 108.086 108.800 0.027 0.000 2.890 18 G HA2 0.163 4.123 3.960 -0.000 0.000 0.199 18 G HA3 0.163 4.123 3.960 -0.000 0.000 0.199 18 G C -0.921 174.004 174.900 0.041 0.000 1.729 18 G CA -0.385 44.733 45.100 0.031 0.000 0.767 18 G HN 0.272 nan 8.290 nan 0.000 0.804 19 E N 2.642 122.868 120.200 0.044 0.000 2.502 19 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 19 E C -2.058 174.586 176.600 0.074 0.000 0.974 19 E CA -1.003 55.432 56.400 0.058 0.000 0.936 19 E CB 0.590 30.324 29.700 0.057 0.000 0.926 19 E HN 0.166 nan 8.360 nan 0.000 0.459 20 P HA 0.129 nan 4.420 nan 0.000 0.274 20 P C -0.188 177.206 177.300 0.156 0.000 1.237 20 P CA -0.382 62.793 63.100 0.125 0.000 0.793 20 P CB 0.599 32.388 31.700 0.148 0.000 0.977 21 R N 1.748 122.342 120.500 0.157 0.000 2.297 21 R HA 0.486 4.826 4.340 -0.000 0.000 0.308 21 R C -1.468 174.998 176.300 0.277 0.000 1.029 21 R CA -0.348 55.850 56.100 0.162 0.000 0.929 21 R CB -0.283 30.070 30.300 0.088 0.000 1.046 21 R HN 0.410 nan 8.270 nan 0.000 0.461 22 F N 6.255 126.292 119.950 0.145 0.000 2.477 22 F HA 0.556 5.083 4.527 -0.000 0.000 0.335 22 F C -1.271 174.662 175.800 0.221 0.000 1.130 22 F CA -0.954 57.184 58.000 0.230 0.000 0.948 22 F CB 1.000 40.195 39.000 0.325 0.000 1.154 22 F HN 0.409 nan 8.300 nan 0.000 0.439 23 I N 5.786 126.099 120.570 -0.428 0.000 2.498 23 I HA 0.693 4.862 4.170 -0.000 0.000 0.290 23 I C -0.750 175.075 176.117 -0.486 0.000 1.032 23 I CA -1.005 60.099 61.300 -0.327 0.000 1.073 23 I CB 1.873 39.774 38.000 -0.165 0.000 1.251 23 I HN 0.726 nan 8.210 nan 0.000 0.426 24 A N 6.238 128.872 122.820 -0.311 0.000 2.343 24 A HA 0.871 5.191 4.320 -0.000 0.000 0.316 24 A C -0.656 176.798 177.584 -0.216 0.000 1.104 24 A CA -0.574 51.255 52.037 -0.346 0.000 0.768 24 A CB 1.693 20.579 19.000 -0.190 0.000 1.213 24 A HN 0.624 nan 8.150 nan 0.000 0.456 25 V N -0.375 119.405 119.914 -0.223 0.000 3.001 25 V HA 1.028 5.148 4.120 -0.000 0.000 0.314 25 V C 0.029 176.062 176.094 -0.102 0.000 1.099 25 V CA -0.155 62.067 62.300 -0.131 0.000 0.989 25 V CB 1.652 33.439 31.823 -0.059 0.000 1.040 25 V HN 1.547 nan 8.190 nan 0.000 0.434 26 G N 1.131 109.743 108.800 -0.313 0.000 2.591 26 G HA2 0.723 4.683 3.960 -0.000 0.000 0.306 26 G HA3 0.723 4.683 3.960 -0.000 0.000 0.306 26 G C -2.156 172.542 174.900 -0.337 0.000 1.334 26 G CA -0.620 44.147 45.100 -0.556 0.000 0.981 26 G HN 0.711 nan 8.290 nan 0.000 0.491 27 Y N 0.126 120.443 120.300 0.029 0.000 2.512 27 Y HA 0.547 5.097 4.550 -0.000 0.000 0.348 27 Y C -0.121 175.997 175.900 0.364 0.000 0.990 27 Y CA -0.877 57.425 58.100 0.337 0.000 1.033 27 Y CB 2.878 41.503 38.460 0.276 0.000 1.259 27 Y HN 0.389 nan 8.280 nan 0.000 0.461 28 V N 3.999 124.194 119.914 0.468 0.000 2.384 28 V HA 0.293 4.413 4.120 -0.000 0.000 0.287 28 V C -0.220 176.058 176.094 0.307 0.000 1.020 28 V CA -0.847 61.602 62.300 0.249 0.000 0.850 28 V CB 0.868 32.710 31.823 0.031 0.000 0.987 28 V HN 0.968 nan 8.190 nan 0.000 0.436 29 D N 3.366 123.910 120.400 0.239 0.000 3.574 29 D HA -0.256 4.384 4.640 -0.000 0.000 0.153 29 D C 0.535 176.995 176.300 0.267 0.000 0.965 29 D CA 1.888 56.010 54.000 0.202 0.000 1.047 29 D CB -0.295 40.636 40.800 0.219 0.000 0.492 29 D HN 0.740 nan 8.370 nan 0.000 0.492 30 D N 0.652 121.242 120.400 0.316 0.000 2.388 30 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 30 D C -0.152 176.570 176.300 0.702 0.000 1.133 30 D CA 0.353 54.604 54.000 0.419 0.000 0.831 30 D CB 0.191 41.092 40.800 0.169 0.000 0.962 30 D HN 0.067 nan 8.370 nan 0.000 0.502 31 T N 1.190 116.122 114.554 0.629 0.000 2.756 31 T HA 0.145 4.495 4.350 -0.000 0.000 0.290 31 T C 0.084 174.965 174.700 0.301 0.000 0.985 31 T CA -0.500 61.875 62.100 0.459 0.000 0.955 31 T CB 2.380 71.503 68.868 0.425 0.000 0.930 31 T HN -0.027 nan 8.240 nan 0.000 0.451 32 Q N 2.461 122.232 119.800 -0.048 0.000 2.327 32 Q HA 0.294 4.633 4.340 -0.000 0.000 0.254 32 Q C -0.165 175.756 176.000 -0.131 0.000 0.952 32 Q CA -0.131 55.374 55.803 -0.496 0.000 0.884 32 Q CB 0.362 28.691 28.738 -0.681 0.000 1.224 32 Q HN 0.832 nan 8.270 nan 0.000 0.422 33 F N 2.156 121.896 119.950 -0.349 0.000 2.880 33 F HA 0.316 4.843 4.527 -0.000 0.000 0.346 33 F C -0.751 174.894 175.800 -0.258 0.000 1.054 33 F CA -0.397 57.369 58.000 -0.391 0.000 1.151 33 F CB 0.396 39.073 39.000 -0.538 0.000 1.066 33 F HN 0.179 nan 8.300 nan 0.000 0.566 34 V N 0.353 119.850 119.914 -0.695 0.000 3.147 34 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 34 V C -0.977 174.956 176.094 -0.268 0.000 1.209 34 V CA -1.250 60.816 62.300 -0.389 0.000 1.023 34 V CB 1.866 33.450 31.823 -0.397 0.000 1.059 34 V HN 0.551 nan 8.190 nan 0.000 0.435 35 R N 1.394 121.830 120.500 -0.106 0.000 2.707 35 R HA 0.824 5.164 4.340 -0.000 0.000 0.272 35 R C -2.259 174.093 176.300 0.087 0.000 1.011 35 R CA -0.640 55.421 56.100 -0.064 0.000 0.893 35 R CB 2.216 32.450 30.300 -0.111 0.000 1.233 35 R HN 0.859 nan 8.270 nan 0.000 0.464 36 F N 1.787 121.698 119.950 -0.065 0.000 2.539 36 F HA 0.432 4.958 4.527 -0.000 0.000 0.318 36 F C -1.523 174.270 175.800 -0.011 0.000 1.135 36 F CA -0.716 57.287 58.000 0.004 0.000 0.915 36 F CB 2.206 41.266 39.000 0.099 0.000 1.176 36 F HN 0.718 nan 8.300 nan 0.000 0.440 37 D N 3.041 123.025 120.400 -0.692 0.000 2.471 37 D HA 0.198 4.838 4.640 -0.000 0.000 0.245 37 D C 0.681 176.555 176.300 -0.711 0.000 1.116 37 D CA -0.125 53.564 54.000 -0.519 0.000 0.853 37 D CB 1.864 42.490 40.800 -0.290 0.000 1.123 37 D HN 0.515 nan 8.370 nan 0.000 0.540 38 S N 2.482 117.927 115.700 -0.425 0.000 2.440 38 S HA -0.188 4.282 4.470 -0.000 0.000 0.240 38 S C 0.958 175.478 174.600 -0.134 0.000 1.014 38 S CA 0.875 58.965 58.200 -0.184 0.000 0.980 38 S CB 0.050 63.367 63.200 0.194 0.000 0.775 38 S HN 0.444 nan 8.310 nan 0.000 0.499 39 D N 1.779 122.099 120.400 -0.133 0.000 2.339 39 D HA 0.455 5.095 4.640 -0.000 0.000 0.217 39 D C 0.793 177.030 176.300 -0.104 0.000 1.050 39 D CA 0.443 54.392 54.000 -0.084 0.000 0.856 39 D CB 0.179 40.948 40.800 -0.052 0.000 0.922 39 D HN 0.579 nan 8.370 nan 0.000 0.518 40 A N 0.279 123.001 122.820 -0.164 0.000 2.272 40 A HA 0.608 4.928 4.320 -0.000 0.000 0.275 40 A C 1.432 178.954 177.584 -0.105 0.000 1.096 40 A CA 0.219 52.173 52.037 -0.138 0.000 0.822 40 A CB 0.765 19.662 19.000 -0.172 0.000 1.088 40 A HN 0.092 nan 8.150 nan 0.000 0.495 41 A N 0.057 122.831 122.820 -0.077 0.000 1.930 41 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 41 A C 2.420 179.982 177.584 -0.036 0.000 1.176 41 A CA 1.979 53.988 52.037 -0.048 0.000 0.632 41 A CB -1.179 17.797 19.000 -0.040 0.000 0.819 41 A HN 1.631 nan 8.150 nan 0.000 0.445 42 S N -1.419 114.253 115.700 -0.047 0.000 2.359 42 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 42 S C 0.908 175.525 174.600 0.028 0.000 1.035 42 S CA 1.503 59.691 58.200 -0.020 0.000 1.018 42 S CB -0.386 62.791 63.200 -0.039 0.000 0.876 42 S HN 0.556 nan 8.310 nan 0.000 0.448 43 Q N 0.496 120.311 119.800 0.025 0.000 2.478 43 Q HA -0.109 4.231 4.340 -0.000 0.000 0.286 43 Q C -0.708 175.512 176.000 0.367 0.000 1.299 43 Q CA 0.914 56.831 55.803 0.190 0.000 0.826 43 Q CB -1.601 27.240 28.738 0.171 0.000 1.199 43 Q HN 0.760 nan 8.270 nan 0.000 0.451 44 R N -0.542 120.150 120.500 0.321 0.000 2.771 44 R HA 0.535 4.874 4.340 -0.000 0.000 0.274 44 R C 0.109 176.655 176.300 0.410 0.000 0.987 44 R CA -1.321 54.964 56.100 0.307 0.000 0.908 44 R CB 1.048 31.425 30.300 0.128 0.000 1.213 44 R HN 0.114 nan 8.270 nan 0.000 0.468 45 M N 1.740 121.551 119.600 0.352 0.000 2.251 45 M HA 0.012 4.491 4.480 -0.000 0.000 0.343 45 M C -0.562 175.858 176.300 0.201 0.000 1.245 45 M CA 1.399 56.891 55.300 0.320 0.000 1.061 45 M CB 0.234 33.007 32.600 0.288 0.000 1.723 45 M HN 0.416 nan 8.290 nan 0.000 0.449 46 E N 5.748 125.999 120.200 0.084 0.000 2.293 46 E HA 0.517 4.867 4.350 -0.000 0.000 0.270 46 E C -2.557 173.946 176.600 -0.162 0.000 0.879 46 E CA -2.039 54.253 56.400 -0.180 0.000 0.756 46 E CB 1.809 31.427 29.700 -0.135 0.000 1.208 46 E HN 0.437 nan 8.360 nan 0.000 0.428 47 P HA 0.201 nan 4.420 nan 0.000 0.278 47 P C -0.359 176.846 177.300 -0.159 0.000 1.238 47 P CA -0.360 62.663 63.100 -0.129 0.000 0.794 47 P CB 1.047 32.628 31.700 -0.198 0.000 0.955 48 R N 0.330 120.728 120.500 -0.170 0.000 2.538 48 R HA 0.517 4.857 4.340 -0.000 0.000 0.372 48 R C 0.003 176.169 176.300 -0.223 0.000 0.950 48 R CA -0.233 55.752 56.100 -0.191 0.000 1.168 48 R CB 0.709 30.886 30.300 -0.205 0.000 1.542 48 R HN 0.577 nan 8.270 nan 0.000 0.536 49 A N 0.840 123.462 122.820 -0.330 0.000 2.539 49 A HA 0.654 4.973 4.320 -0.000 0.000 0.296 49 A C -2.297 175.007 177.584 -0.466 0.000 1.073 49 A CA -1.210 50.549 52.037 -0.464 0.000 0.700 49 A CB 1.932 20.409 19.000 -0.872 0.000 1.296 49 A HN -0.197 nan 8.150 nan 0.000 0.405 50 P HA -0.093 nan 4.420 nan 0.000 0.219 50 P C 1.295 178.558 177.300 -0.062 0.000 1.150 50 P CA 1.384 64.415 63.100 -0.114 0.000 0.814 50 P CB -0.036 31.670 31.700 0.011 0.000 0.787 51 W N -1.296 120.021 121.300 0.028 0.000 2.770 51 W HA 0.175 4.835 4.660 -0.000 0.000 0.256 51 W C 1.039 177.576 176.519 0.030 0.000 1.291 51 W CA -0.110 57.249 57.345 0.023 0.000 1.396 51 W CB -1.132 28.327 29.460 -0.001 0.000 1.114 51 W HN -0.126 nan 8.180 nan 0.000 0.637 52 I N 1.926 122.301 120.570 -0.326 0.000 3.578 52 I HA -0.060 4.110 4.170 -0.000 0.000 0.295 52 I C 2.097 178.309 176.117 0.158 0.000 1.280 52 I CA 0.881 62.103 61.300 -0.130 0.000 1.347 52 I CB -0.322 37.485 38.000 -0.322 0.000 1.051 52 I HN -0.086 nan 8.210 nan 0.000 0.460 53 E N 0.171 120.442 120.200 0.117 0.000 2.274 53 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 53 E C 1.700 178.430 176.600 0.216 0.000 0.996 53 E CA 0.855 57.363 56.400 0.180 0.000 0.840 53 E CB -0.128 29.601 29.700 0.049 0.000 0.772 53 E HN 0.712 nan 8.360 nan 0.000 0.491 54 Q N 1.112 121.017 119.800 0.175 0.000 2.437 54 Q HA -0.026 4.314 4.340 -0.000 0.000 0.210 54 Q C 0.282 176.372 176.000 0.151 0.000 0.972 54 Q CA 0.546 56.442 55.803 0.156 0.000 0.903 54 Q CB -0.048 28.771 28.738 0.135 0.000 0.967 54 Q HN 0.063 nan 8.270 nan 0.000 0.486 55 E N 1.813 122.088 120.200 0.125 0.000 2.398 55 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 55 E C 0.283 176.995 176.600 0.186 0.000 1.046 55 E CA 0.493 56.877 56.400 -0.027 0.000 0.908 55 E CB 0.676 29.981 29.700 -0.658 0.000 0.963 55 E HN 0.355 nan 8.360 nan 0.000 0.431 56 G N 2.424 111.321 108.800 0.161 0.000 2.616 56 G HA2 0.155 4.115 3.960 -0.000 0.000 0.268 56 G HA3 0.155 4.115 3.960 -0.000 0.000 0.268 56 G C -1.573 173.534 174.900 0.345 0.000 1.213 56 G CA -0.952 44.288 45.100 0.235 0.000 0.926 56 G HN 0.279 nan 8.290 nan 0.000 0.523 57 P HA -0.130 nan 4.420 nan 0.000 0.215 57 P C 1.557 179.022 177.300 0.275 0.000 1.157 57 P CA 1.420 64.712 63.100 0.320 0.000 0.874 57 P CB 0.169 31.989 31.700 0.200 0.000 0.790 58 E N -1.918 118.405 120.200 0.204 0.000 2.204 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 58 E C 2.017 178.709 176.600 0.153 0.000 0.990 58 E CA 0.854 57.350 56.400 0.161 0.000 0.821 58 E CB -0.679 29.103 29.700 0.137 0.000 0.750 58 E HN 0.361 nan 8.360 nan 0.000 0.477 59 Y N 0.315 120.627 120.300 0.020 0.000 2.114 59 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 59 Y C 1.763 177.549 175.900 -0.189 0.000 1.143 59 Y CA 1.789 59.809 58.100 -0.133 0.000 1.135 59 Y CB -0.504 37.751 38.460 -0.341 0.000 0.980 59 Y HN 0.021 nan 8.280 nan 0.000 0.499 60 W N 0.595 121.989 121.300 0.156 0.000 2.388 60 W HA -0.130 4.530 4.660 -0.000 0.000 0.294 60 W C 2.072 178.575 176.519 -0.027 0.000 1.212 60 W CA 0.860 58.232 57.345 0.045 0.000 1.271 60 W CB -0.230 29.311 29.460 0.135 0.000 1.126 60 W HN 0.064 nan 8.180 nan 0.000 0.535 61 D N -0.509 120.012 120.400 0.202 0.000 2.123 61 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 61 D C 2.395 178.710 176.300 0.025 0.000 0.976 61 D CA 1.702 55.768 54.000 0.110 0.000 0.831 61 D CB -1.102 39.760 40.800 0.104 0.000 0.974 61 D HN 0.176 nan 8.370 nan 0.000 0.469 62 G N 1.284 110.072 108.800 -0.019 0.000 2.459 62 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 62 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 62 G C 1.523 176.333 174.900 -0.150 0.000 1.183 62 G CA 0.629 45.686 45.100 -0.071 0.000 0.776 62 G HN 0.136 nan 8.290 nan 0.000 0.552 63 E N 0.384 120.412 120.200 -0.287 0.000 2.110 63 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 63 E C 2.779 179.276 176.600 -0.172 0.000 0.988 63 E CA 1.366 57.580 56.400 -0.309 0.000 0.804 63 E CB -0.845 28.576 29.700 -0.465 0.000 0.745 63 E HN 0.363 nan 8.360 nan 0.000 0.458 64 T N 1.487 115.997 114.554 -0.073 0.000 2.701 64 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 64 T C 1.883 176.511 174.700 -0.119 0.000 1.040 64 T CA 1.472 63.538 62.100 -0.057 0.000 1.147 64 T CB -0.202 68.698 68.868 0.053 0.000 0.865 64 T HN 0.205 nan 8.240 nan 0.000 0.426 65 R N 1.507 121.964 120.500 -0.071 0.000 2.119 65 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 65 R C 1.995 178.236 176.300 -0.098 0.000 1.146 65 R CA 1.819 57.877 56.100 -0.069 0.000 0.962 65 R CB -0.200 30.079 30.300 -0.035 0.000 0.863 65 R HN 0.365 nan 8.270 nan 0.000 0.442 66 K N -0.112 120.219 120.400 -0.115 0.000 2.098 66 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 66 K C 2.026 178.551 176.600 -0.126 0.000 1.051 66 K CA 0.887 57.120 56.287 -0.090 0.000 0.957 66 K CB -0.098 32.342 32.500 -0.099 0.000 0.738 66 K HN 0.009 nan 8.250 nan 0.000 0.447 67 V N 2.036 121.791 119.914 -0.264 0.000 2.720 67 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 67 V C 1.736 177.596 176.094 -0.391 0.000 1.082 67 V CA 1.739 63.843 62.300 -0.326 0.000 1.101 67 V CB -0.231 31.367 31.823 -0.375 0.000 0.693 67 V HN 0.247 nan 8.190 nan 0.000 0.479 68 K N -0.581 119.606 120.400 -0.356 0.000 2.186 68 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 68 K C 2.209 178.669 176.600 -0.233 0.000 1.052 68 K CA 1.061 57.162 56.287 -0.310 0.000 0.965 68 K CB -0.207 32.181 32.500 -0.187 0.000 0.746 68 K HN 0.511 nan 8.250 nan 0.000 0.457 69 A N 1.009 123.734 122.820 -0.158 0.000 1.873 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 69 A C 1.642 179.101 177.584 -0.208 0.000 1.186 69 A CA 1.462 53.416 52.037 -0.138 0.000 0.616 69 A CB -0.769 18.183 19.000 -0.081 0.000 0.823 69 A HN 0.235 nan 8.150 nan 0.000 0.442 70 H N -0.333 118.521 119.070 -0.362 0.000 2.321 70 H HA -0.136 4.420 4.556 -0.000 0.000 0.295 70 H C 2.612 177.478 175.328 -0.770 0.000 1.102 70 H CA 1.842 57.583 56.048 -0.511 0.000 1.266 70 H CB -0.448 29.108 29.762 -0.343 0.000 1.363 70 H HN 0.498 nan 8.280 nan 0.000 0.492 71 S N -0.395 114.848 115.700 -0.763 0.000 2.382 71 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 71 S C 1.916 176.235 174.600 -0.468 0.000 1.027 71 S CA 1.051 58.620 58.200 -1.053 0.000 0.991 71 S CB -0.001 62.666 63.200 -0.888 0.000 0.823 71 S HN 0.387 nan 8.310 nan 0.000 0.469 72 Q N 0.233 119.841 119.800 -0.319 0.000 2.311 72 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 72 Q C 2.145 178.034 176.000 -0.185 0.000 0.954 72 Q CA 1.103 56.794 55.803 -0.187 0.000 0.885 72 Q CB -0.859 27.794 28.738 -0.142 0.000 0.963 72 Q HN 0.524 nan 8.270 nan 0.000 0.471 73 T N 0.048 114.428 114.554 -0.290 0.000 2.770 73 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 73 T C 1.441 176.032 174.700 -0.183 0.000 1.039 73 T CA 1.240 63.174 62.100 -0.277 0.000 1.142 73 T CB -0.239 68.376 68.868 -0.423 0.000 0.868 73 T HN 0.503 nan 8.240 nan 0.000 0.435 74 H N 0.284 119.322 119.070 -0.053 0.000 2.491 74 H HA 0.135 4.691 4.556 -0.000 0.000 0.290 74 H C 2.557 177.900 175.328 0.024 0.000 1.050 74 H CA 0.594 56.663 56.048 0.035 0.000 1.309 74 H CB 0.139 29.986 29.762 0.141 0.000 1.392 74 H HN 0.109 nan 8.280 nan 0.000 0.554 75 R N 0.711 121.247 120.500 0.060 0.000 2.083 75 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 75 R C 2.023 178.331 176.300 0.014 0.000 1.137 75 R CA 1.626 57.750 56.100 0.039 0.000 0.951 75 R CB -0.243 30.055 30.300 -0.004 0.000 0.851 75 R HN 0.172 nan 8.270 nan 0.000 0.434 76 V N 1.347 121.251 119.914 -0.017 0.000 2.343 76 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 76 V C 1.763 177.821 176.094 -0.061 0.000 1.051 76 V CA 1.983 64.259 62.300 -0.041 0.000 1.036 76 V CB -0.521 31.272 31.823 -0.051 0.000 0.654 76 V HN 0.347 nan 8.190 nan 0.000 0.451 77 D N 0.273 120.658 120.400 -0.025 0.000 2.104 77 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 77 D C 2.167 178.390 176.300 -0.128 0.000 0.994 77 D CA 1.309 55.271 54.000 -0.065 0.000 0.830 77 D CB -0.352 40.498 40.800 0.084 0.000 0.959 77 D HN 0.331 nan 8.370 nan 0.000 0.452 78 L N 0.669 121.876 121.223 -0.026 0.000 2.043 78 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 78 L C 2.589 179.426 176.870 -0.055 0.000 1.075 78 L CA 1.627 56.461 54.840 -0.010 0.000 0.752 78 L CB -0.802 41.311 42.059 0.090 0.000 0.891 78 L HN 0.095 nan 8.230 nan 0.000 0.432 79 G N -0.816 107.950 108.800 -0.057 0.000 2.480 79 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 79 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 79 G C 1.510 176.311 174.900 -0.166 0.000 1.200 79 G CA 1.396 46.450 45.100 -0.077 0.000 0.782 79 G HN 0.319 nan 8.290 nan 0.000 0.554 80 T N 1.666 116.066 114.554 -0.257 0.000 2.592 80 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 80 T C 2.416 176.708 174.700 -0.680 0.000 1.060 80 T CA 1.489 63.292 62.100 -0.495 0.000 1.167 80 T CB -0.436 68.087 68.868 -0.576 0.000 0.863 80 T HN 0.160 nan 8.240 nan 0.000 0.431 81 L N 0.508 121.383 121.223 -0.580 0.000 2.079 81 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 81 L C 2.985 179.767 176.870 -0.147 0.000 1.081 81 L CA 1.213 55.766 54.840 -0.478 0.000 0.752 81 L CB -0.563 41.019 42.059 -0.795 0.000 0.896 81 L HN 0.172 nan 8.230 nan 0.000 0.433 82 R N 0.592 121.016 120.500 -0.127 0.000 2.091 82 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 82 R C 2.117 178.418 176.300 0.002 0.000 1.136 82 R CA 1.760 57.846 56.100 -0.024 0.000 0.959 82 R CB -0.521 29.772 30.300 -0.011 0.000 0.856 82 R HN 0.423 nan 8.270 nan 0.000 0.437 83 G N -0.531 108.227 108.800 -0.070 0.000 2.394 83 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.215 83 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.215 83 G C 1.070 175.999 174.900 0.048 0.000 1.165 83 G CA 0.259 45.343 45.100 -0.027 0.000 0.784 83 G HN 0.292 nan 8.290 nan 0.000 0.535 84 Y N -0.332 119.881 120.300 -0.145 0.000 2.333 84 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 84 Y C 1.690 177.362 175.900 -0.380 0.000 1.144 84 Y CA -0.088 57.834 58.100 -0.297 0.000 1.228 84 Y CB -0.453 37.738 38.460 -0.448 0.000 0.985 84 Y HN 0.326 nan 8.280 nan 0.000 0.542 85 Y N -0.997 119.379 120.300 0.126 0.000 2.531 85 Y HA 0.177 4.727 4.550 -0.000 0.000 0.249 85 Y C 0.985 176.920 175.900 0.060 0.000 1.168 85 Y CA -0.640 57.516 58.100 0.094 0.000 1.226 85 Y CB -0.265 38.265 38.460 0.117 0.000 1.177 85 Y HN -0.000 nan 8.280 nan 0.000 0.527 86 N N 1.524 120.314 118.700 0.151 0.000 2.710 86 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 86 N C -0.784 174.790 175.510 0.106 0.000 1.059 86 N CA 0.692 53.803 53.050 0.102 0.000 0.720 86 N CB -0.773 37.762 38.487 0.080 0.000 0.983 86 N HN 0.500 nan 8.380 nan 0.000 0.544 87 Q N -0.369 119.498 119.800 0.113 0.000 2.260 87 Q HA 0.450 4.790 4.340 -0.000 0.000 0.242 87 Q C 0.838 176.901 176.000 0.105 0.000 0.932 87 Q CA -0.207 55.662 55.803 0.110 0.000 0.891 87 Q CB 1.034 29.818 28.738 0.076 0.000 1.222 87 Q HN 0.479 nan 8.270 nan 0.000 0.453 88 S N 0.550 116.320 115.700 0.117 0.000 2.625 88 S HA 0.070 4.540 4.470 -0.000 0.000 0.262 88 S C 0.461 175.127 174.600 0.110 0.000 1.223 88 S CA -0.356 57.901 58.200 0.094 0.000 0.993 88 S CB 0.535 63.779 63.200 0.075 0.000 1.051 88 S HN 0.693 nan 8.310 nan 0.000 0.562 89 E N -0.164 120.085 120.200 0.081 0.000 2.415 89 E HA 0.242 4.592 4.350 -0.000 0.000 0.197 89 E C 1.946 178.591 176.600 0.074 0.000 1.007 89 E CA 0.476 56.923 56.400 0.080 0.000 0.890 89 E CB -0.199 29.533 29.700 0.054 0.000 0.891 89 E HN 0.716 nan 8.360 nan 0.000 0.496 90 A N 1.268 124.124 122.820 0.060 0.000 2.119 90 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 90 A C 1.423 179.019 177.584 0.019 0.000 1.153 90 A CA 0.877 52.935 52.037 0.036 0.000 0.692 90 A CB -0.348 18.668 19.000 0.027 0.000 0.799 90 A HN 0.204 nan 8.150 nan 0.000 0.458 91 G N -0.548 108.273 108.800 0.034 0.000 2.420 91 G HA2 0.419 4.379 3.960 -0.000 0.000 0.284 91 G HA3 0.419 4.379 3.960 -0.000 0.000 0.284 91 G C -0.130 174.688 174.900 -0.136 0.000 1.177 91 G CA 0.256 45.311 45.100 -0.074 0.000 0.841 91 G HN 0.223 nan 8.290 nan 0.000 0.527 92 S N 0.829 116.381 115.700 -0.247 0.000 2.489 92 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 92 S C -0.337 173.999 174.600 -0.440 0.000 1.230 92 S CA -0.563 57.516 58.200 -0.203 0.000 1.053 92 S CB 0.126 63.255 63.200 -0.119 0.000 0.955 92 S HN 0.620 nan 8.310 nan 0.000 0.488 93 H N 1.368 120.447 119.070 0.015 0.000 2.771 93 H HA 0.561 5.117 4.556 -0.000 0.000 0.367 93 H C -0.499 174.843 175.328 0.022 0.000 1.172 93 H CA -0.658 55.378 56.048 -0.021 0.000 1.186 93 H CB 2.043 31.834 29.762 0.050 0.000 1.790 93 H HN 0.504 nan 8.280 nan 0.000 0.556 94 T N 1.747 116.355 114.554 0.089 0.000 2.841 94 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 94 T C -0.711 174.115 174.700 0.210 0.000 0.991 94 T CA -0.704 61.460 62.100 0.108 0.000 0.966 94 T CB 1.062 69.947 68.868 0.029 0.000 0.962 94 T HN 0.183 nan 8.240 nan 0.000 0.438 95 V N 4.106 124.166 119.914 0.243 0.000 2.427 95 V HA 0.436 4.555 4.120 -0.000 0.000 0.286 95 V C -0.146 176.011 176.094 0.106 0.000 1.034 95 V CA -0.650 61.779 62.300 0.214 0.000 0.893 95 V CB 1.557 33.465 31.823 0.141 0.000 0.982 95 V HN 0.823 nan 8.190 nan 0.000 0.452 96 Q N 3.747 123.611 119.800 0.106 0.000 2.365 96 Q HA 0.663 5.003 4.340 -0.000 0.000 0.269 96 Q C -0.703 175.296 176.000 -0.002 0.000 1.061 96 Q CA -0.711 55.131 55.803 0.066 0.000 0.816 96 Q CB 3.021 31.817 28.738 0.096 0.000 1.325 96 Q HN 0.614 nan 8.270 nan 0.000 0.446 97 R N 2.453 122.932 120.500 -0.036 0.000 2.575 97 R HA 0.535 4.875 4.340 -0.000 0.000 0.293 97 R C -1.606 174.744 176.300 0.082 0.000 0.983 97 R CA -0.542 55.438 56.100 -0.200 0.000 0.887 97 R CB 1.522 31.524 30.300 -0.495 0.000 1.184 97 R HN 0.577 nan 8.270 nan 0.000 0.445 98 M N 5.624 125.244 119.600 0.034 0.000 2.326 98 M HA 0.344 4.824 4.480 -0.000 0.000 0.306 98 M C -1.999 174.389 176.300 0.147 0.000 1.054 98 M CA -0.690 54.616 55.300 0.010 0.000 0.922 98 M CB 1.681 34.276 32.600 -0.007 0.000 1.632 98 M HN 0.716 nan 8.290 nan 0.000 0.436 99 Y N 1.874 122.273 120.300 0.166 0.000 2.588 99 Y HA 0.942 5.492 4.550 -0.000 0.000 0.343 99 Y C -0.555 175.541 175.900 0.326 0.000 1.065 99 Y CA -0.606 57.686 58.100 0.320 0.000 1.038 99 Y CB 1.294 40.045 38.460 0.485 0.000 1.297 99 Y HN 0.899 nan 8.280 nan 0.000 0.467 100 G N -0.499 108.696 108.800 0.658 0.000 2.317 100 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 100 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 100 G C -1.840 173.369 174.900 0.514 0.000 1.287 100 G CA -0.468 44.941 45.100 0.516 0.000 0.850 100 G HN 1.615 nan 8.290 nan 0.000 0.515 101 c N -0.645 118.194 118.600 0.397 0.000 2.686 101 c HA 0.822 5.392 4.570 -0.000 0.000 0.318 101 c C -1.337 172.892 174.090 0.232 0.000 1.160 101 c CA -1.335 55.200 56.329 0.344 0.000 1.396 101 c CB 1.491 44.197 42.510 0.327 0.000 1.924 101 c HN 0.674 nan 8.230 nan 0.000 0.471 102 D N 1.749 122.226 120.400 0.129 0.000 2.168 102 D HA 0.602 5.242 4.640 -0.000 0.000 0.246 102 D C 0.112 176.371 176.300 -0.068 0.000 1.050 102 D CA -0.006 54.016 54.000 0.036 0.000 0.857 102 D CB 2.144 42.965 40.800 0.035 0.000 1.169 102 D HN 0.863 nan 8.370 nan 0.000 0.453 103 V N -0.696 119.211 119.914 -0.011 0.000 2.919 103 V HA 0.965 5.085 4.120 -0.000 0.000 0.316 103 V C 0.556 176.668 176.094 0.029 0.000 1.077 103 V CA -0.662 61.644 62.300 0.009 0.000 0.977 103 V CB 1.575 33.425 31.823 0.046 0.000 1.039 103 V HN 0.469 nan 8.190 nan 0.000 0.441 104 G N 1.199 110.037 108.800 0.063 0.000 2.531 104 G HA2 0.407 4.367 3.960 -0.000 0.000 0.281 104 G HA3 0.407 4.367 3.960 -0.000 0.000 0.281 104 G C 0.758 175.783 174.900 0.208 0.000 1.382 104 G CA 0.080 45.227 45.100 0.080 0.000 1.045 104 G HN 0.961 nan 8.290 nan 0.000 0.533 105 S N 0.168 115.969 115.700 0.169 0.000 2.440 105 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 105 S C 1.753 176.507 174.600 0.256 0.000 1.010 105 S CA 1.866 60.204 58.200 0.230 0.000 0.972 105 S CB -0.252 63.011 63.200 0.106 0.000 0.774 105 S HN 0.755 nan 8.310 nan 0.000 0.501 106 D N -1.608 118.908 120.400 0.194 0.000 2.349 106 D HA -0.045 4.595 4.640 -0.000 0.000 0.215 106 D C -0.072 176.369 176.300 0.236 0.000 1.016 106 D CA -0.076 53.988 54.000 0.107 0.000 0.870 106 D CB -0.377 40.463 40.800 0.066 0.000 0.917 106 D HN 0.381 nan 8.370 nan 0.000 0.524 107 W N -0.060 121.270 121.300 0.050 0.000 2.829 107 W HA -0.210 4.450 4.660 -0.000 0.000 0.293 107 W C -0.343 176.207 176.519 0.051 0.000 1.133 107 W CA -0.596 56.780 57.345 0.053 0.000 0.572 107 W CB -2.462 27.014 29.460 0.027 0.000 2.175 107 W HN -0.004 nan 8.180 nan 0.000 1.311 108 R N 0.282 120.928 120.500 0.245 0.000 2.428 108 R HA 0.531 4.871 4.340 -0.000 0.000 0.294 108 R C 0.362 176.771 176.300 0.181 0.000 1.000 108 R CA -0.930 55.285 56.100 0.191 0.000 0.960 108 R CB 0.223 30.611 30.300 0.146 0.000 1.076 108 R HN -0.132 nan 8.270 nan 0.000 0.475 109 F N 2.909 122.890 119.950 0.051 0.000 2.547 109 F HA -0.175 4.352 4.527 -0.000 0.000 0.386 109 F C 0.513 176.333 175.800 0.033 0.000 1.031 109 F CA 0.864 58.884 58.000 0.033 0.000 1.255 109 F CB 0.428 39.435 39.000 0.011 0.000 0.947 109 F HN 0.518 nan 8.300 nan 0.000 0.574 110 L N 4.461 125.104 121.223 -0.968 0.000 2.688 110 L HA 0.447 4.787 4.340 -0.000 0.000 0.216 110 L C -0.076 176.204 176.870 -0.984 0.000 1.036 110 L CA 0.396 54.809 54.840 -0.710 0.000 0.906 110 L CB -0.013 41.868 42.059 -0.297 0.000 1.501 110 L HN 0.702 nan 8.230 nan 0.000 0.489 111 R N -1.119 118.754 120.500 -1.045 0.000 2.710 111 R HA 0.617 4.957 4.340 -0.000 0.000 0.270 111 R C -1.374 174.728 176.300 -0.329 0.000 1.021 111 R CA -0.332 55.386 56.100 -0.637 0.000 0.889 111 R CB 1.813 31.896 30.300 -0.363 0.000 1.243 111 R HN 0.193 nan 8.270 nan 0.000 0.464 112 G N 1.391 110.093 108.800 -0.164 0.000 2.571 112 G HA2 0.634 4.594 3.960 -0.000 0.000 0.304 112 G HA3 0.634 4.594 3.960 -0.000 0.000 0.304 112 G C -2.004 172.735 174.900 -0.268 0.000 1.314 112 G CA -0.318 44.816 45.100 0.056 0.000 0.975 112 G HN 0.351 nan 8.290 nan 0.000 0.485 113 Y N 0.342 120.802 120.300 0.266 0.000 2.477 113 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 113 Y C -0.209 175.931 175.900 0.399 0.000 0.981 113 Y CA -0.975 57.285 58.100 0.267 0.000 1.033 113 Y CB 2.718 41.299 38.460 0.202 0.000 1.245 113 Y HN 0.625 nan 8.280 nan 0.000 0.455 114 H N 3.640 122.964 119.070 0.423 0.000 3.243 114 H HA 0.268 4.824 4.556 -0.000 0.000 0.330 114 H C -1.816 173.833 175.328 0.536 0.000 1.269 114 H CA -0.435 55.889 56.048 0.460 0.000 1.632 114 H CB 1.016 31.003 29.762 0.375 0.000 1.982 114 H HN 0.978 nan 8.280 nan 0.000 0.536 115 Q N 3.594 123.536 119.800 0.237 0.000 2.462 115 Q HA 0.447 4.787 4.340 -0.000 0.000 0.285 115 Q C -1.687 174.508 176.000 0.326 0.000 1.035 115 Q CA -1.142 54.901 55.803 0.399 0.000 0.799 115 Q CB 2.772 31.727 28.738 0.362 0.000 1.452 115 Q HN 0.351 nan 8.270 nan 0.000 0.404 116 Y N -0.525 119.934 120.300 0.265 0.000 2.545 116 Y HA 0.795 5.345 4.550 -0.000 0.000 0.348 116 Y C -0.630 175.433 175.900 0.272 0.000 1.002 116 Y CA -1.081 57.170 58.100 0.251 0.000 1.039 116 Y CB 2.819 41.457 38.460 0.297 0.000 1.271 116 Y HN 0.859 nan 8.280 nan 0.000 0.467 117 A N 1.720 124.767 122.820 0.378 0.000 2.401 117 A HA 0.680 5.000 4.320 -0.000 0.000 0.310 117 A C -2.452 175.332 177.584 0.333 0.000 1.075 117 A CA -0.617 51.612 52.037 0.321 0.000 0.746 117 A CB 1.143 20.269 19.000 0.211 0.000 1.277 117 A HN 0.626 nan 8.150 nan 0.000 0.425 118 Y N 1.387 121.775 120.300 0.148 0.000 2.331 118 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 118 Y C -0.354 175.567 175.900 0.035 0.000 0.960 118 Y CA -1.054 57.077 58.100 0.051 0.000 1.130 118 Y CB 1.036 39.487 38.460 -0.014 0.000 1.164 118 Y HN 0.891 nan 8.280 nan 0.000 0.458 119 D N 4.380 124.582 120.400 -0.331 0.000 2.723 119 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 119 D C 1.147 177.379 176.300 -0.112 0.000 1.138 119 D CA 1.868 55.690 54.000 -0.297 0.000 0.676 119 D CB -1.227 39.302 40.800 -0.451 0.000 1.069 119 D HN 1.252 nan 8.370 nan 0.000 0.430 120 G N -0.338 108.446 108.800 -0.025 0.000 2.162 120 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 120 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 120 G C 0.161 175.085 174.900 0.041 0.000 0.976 120 G CA 0.886 45.994 45.100 0.012 0.000 0.655 120 G HN 0.715 nan 8.290 nan 0.000 0.533 121 K N 0.355 120.795 120.400 0.067 0.000 2.371 121 K HA 0.567 4.886 4.320 -0.000 0.000 0.251 121 K C -0.993 175.713 176.600 0.176 0.000 0.934 121 K CA -1.137 55.210 56.287 0.101 0.000 0.798 121 K CB 1.994 34.539 32.500 0.075 0.000 1.204 121 K HN -0.087 nan 8.250 nan 0.000 0.427 122 D N 1.673 122.177 120.400 0.173 0.000 2.703 122 D HA -0.158 4.482 4.640 -0.000 0.000 0.225 122 D C -0.012 176.459 176.300 0.284 0.000 1.119 122 D CA 0.778 54.910 54.000 0.219 0.000 0.845 122 D CB 0.233 41.133 40.800 0.167 0.000 1.182 122 D HN 0.625 nan 8.370 nan 0.000 0.493 123 Y N 2.274 122.693 120.300 0.199 0.000 2.740 123 Y HA 0.395 4.945 4.550 -0.000 0.000 0.257 123 Y C 0.234 176.199 175.900 0.108 0.000 1.064 123 Y CA 0.043 58.246 58.100 0.172 0.000 1.351 123 Y CB 0.704 39.284 38.460 0.200 0.000 1.439 123 Y HN 0.436 nan 8.280 nan 0.000 0.488 124 I N 0.770 121.467 120.570 0.212 0.000 2.775 124 I HA 0.641 4.811 4.170 -0.000 0.000 0.295 124 I C -1.943 174.436 176.117 0.436 0.000 1.287 124 I CA -1.037 60.348 61.300 0.142 0.000 1.029 124 I CB 2.093 40.031 38.000 -0.103 0.000 1.282 124 I HN 0.163 nan 8.210 nan 0.000 0.426 125 A N 6.587 129.699 122.820 0.488 0.000 2.408 125 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 125 A C -1.446 176.485 177.584 0.577 0.000 1.040 125 A CA -0.505 51.854 52.037 0.536 0.000 0.707 125 A CB 1.489 20.700 19.000 0.352 0.000 1.235 125 A HN 0.621 nan 8.150 nan 0.000 0.418 126 L N 2.241 123.790 121.223 0.544 0.000 2.499 126 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 126 L C 0.553 177.434 176.870 0.019 0.000 1.195 126 L CA 0.838 55.653 54.840 -0.041 0.000 0.882 126 L CB -0.085 41.895 42.059 -0.133 0.000 1.133 126 L HN 0.698 nan 8.230 nan 0.000 0.483 127 K N 3.727 124.075 120.400 -0.085 0.000 2.138 127 K HA 0.049 4.369 4.320 -0.000 0.000 0.251 127 K C 0.886 177.453 176.600 -0.056 0.000 1.015 127 K CA -0.359 55.910 56.287 -0.030 0.000 0.917 127 K CB 0.563 33.044 32.500 -0.032 0.000 1.021 127 K HN 0.664 nan 8.250 nan 0.000 0.485 128 E N 1.284 121.461 120.200 -0.038 0.000 2.219 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 128 E C 0.933 177.509 176.600 -0.040 0.000 0.998 128 E CA 1.692 58.056 56.400 -0.059 0.000 0.818 128 E CB 0.093 29.764 29.700 -0.048 0.000 0.741 128 E HN 0.568 nan 8.360 nan 0.000 0.477 129 D N -0.014 120.362 120.400 -0.040 0.000 2.363 129 D HA -0.155 4.485 4.640 -0.000 0.000 0.226 129 D C 1.008 177.272 176.300 -0.060 0.000 1.020 129 D CA 0.276 54.256 54.000 -0.033 0.000 0.892 129 D CB -0.422 40.358 40.800 -0.032 0.000 0.900 129 D HN 0.340 nan 8.370 nan 0.000 0.531 130 L N -1.494 119.670 121.223 -0.098 0.000 4.001 130 L HA -0.295 4.045 4.340 -0.000 0.000 0.413 130 L C 1.199 177.948 176.870 -0.200 0.000 1.185 130 L CA 0.495 55.246 54.840 -0.148 0.000 0.963 130 L CB -1.680 40.329 42.059 -0.083 0.000 1.976 130 L HN 0.184 nan 8.230 nan 0.000 0.939 131 R N -1.057 119.313 120.500 -0.217 0.000 2.492 131 R HA 0.206 4.546 4.340 -0.000 0.000 0.219 131 R C 0.666 176.813 176.300 -0.254 0.000 0.886 131 R CA 0.832 56.821 56.100 -0.185 0.000 1.003 131 R CB 1.037 31.285 30.300 -0.088 0.000 1.345 131 R HN 0.482 nan 8.270 nan 0.000 0.631 132 S N -1.001 114.509 115.700 -0.317 0.000 2.632 132 S HA 0.560 5.030 4.470 -0.000 0.000 0.289 132 S C -1.320 173.055 174.600 -0.375 0.000 1.115 132 S CA -0.922 57.122 58.200 -0.261 0.000 0.889 132 S CB 1.429 64.596 63.200 -0.055 0.000 1.116 132 S HN 0.179 nan 8.310 nan 0.000 0.486 133 W N 0.427 121.769 121.300 0.070 0.000 2.666 133 W HA 0.550 5.209 4.660 -0.000 0.000 0.334 133 W C -0.461 176.078 176.519 0.034 0.000 1.051 133 W CA -0.622 56.772 57.345 0.082 0.000 1.224 133 W CB 1.962 31.467 29.460 0.075 0.000 1.405 133 W HN 0.548 nan 8.180 nan 0.000 0.513 134 T N 2.812 117.542 114.554 0.294 0.000 2.738 134 T HA 0.544 4.893 4.350 -0.000 0.000 0.298 134 T C -0.125 174.639 174.700 0.107 0.000 0.962 134 T CA -0.411 61.786 62.100 0.161 0.000 0.972 134 T CB 0.487 69.436 68.868 0.135 0.000 0.928 134 T HN 0.474 nan 8.240 nan 0.000 0.474 135 A N 2.448 125.264 122.820 -0.006 0.000 2.253 135 A HA 0.706 5.026 4.320 -0.000 0.000 0.316 135 A C 1.331 178.838 177.584 -0.129 0.000 1.327 135 A CA -0.739 51.203 52.037 -0.158 0.000 0.917 135 A CB 0.362 19.191 19.000 -0.285 0.000 1.162 135 A HN 0.926 nan 8.150 nan 0.000 0.535 136 A N 2.406 125.155 122.820 -0.118 0.000 2.119 136 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 136 A C 0.732 178.291 177.584 -0.042 0.000 1.153 136 A CA 1.655 53.668 52.037 -0.039 0.000 0.692 136 A CB -0.358 18.654 19.000 0.021 0.000 0.799 136 A HN 0.952 nan 8.150 nan 0.000 0.458 137 D N -4.844 115.496 120.400 -0.101 0.000 2.838 137 D HA 0.288 4.928 4.640 -0.000 0.000 0.334 137 D C 0.402 176.614 176.300 -0.148 0.000 1.315 137 D CA -0.643 53.318 54.000 -0.065 0.000 0.917 137 D CB -0.209 40.617 40.800 0.044 0.000 1.435 137 D HN -0.203 nan 8.370 nan 0.000 0.517 138 M N 0.064 119.590 119.600 -0.122 0.000 2.200 138 M HA 0.184 4.664 4.480 -0.000 0.000 0.265 138 M C 2.026 178.143 176.300 -0.305 0.000 1.066 138 M CA 1.770 56.962 55.300 -0.181 0.000 1.127 138 M CB -1.590 30.932 32.600 -0.129 0.000 1.379 138 M HN 0.686 nan 8.290 nan 0.000 0.420 139 A N 0.258 122.865 122.820 -0.355 0.000 1.877 139 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 139 A C 2.379 179.665 177.584 -0.498 0.000 1.186 139 A CA 2.093 53.815 52.037 -0.526 0.000 0.620 139 A CB -1.008 17.635 19.000 -0.595 0.000 0.822 139 A HN 0.459 nan 8.150 nan 0.000 0.443 140 A N -1.242 121.251 122.820 -0.546 0.000 2.076 140 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 140 A C 2.042 179.240 177.584 -0.642 0.000 1.160 140 A CA 1.554 53.046 52.037 -0.908 0.000 0.653 140 A CB -0.408 17.941 19.000 -1.085 0.000 0.801 140 A HN 0.552 nan 8.150 nan 0.000 0.455 141 Q N -0.729 118.774 119.800 -0.495 0.000 2.230 141 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 141 Q C 2.024 177.729 176.000 -0.490 0.000 0.963 141 Q CA 1.767 57.278 55.803 -0.487 0.000 0.866 141 Q CB -0.551 27.993 28.738 -0.324 0.000 0.931 141 Q HN 0.704 nan 8.270 nan 0.000 0.452 142 T N 0.663 114.941 114.554 -0.460 0.000 2.777 142 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 142 T C 1.893 176.342 174.700 -0.417 0.000 1.040 142 T CA 1.701 63.556 62.100 -0.407 0.000 1.141 142 T CB -0.248 68.217 68.868 -0.672 0.000 0.868 142 T HN 0.313 nan 8.240 nan 0.000 0.444 143 T N 2.058 116.285 114.554 -0.545 0.000 2.614 143 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 143 T C 1.908 176.010 174.700 -0.998 0.000 1.055 143 T CA 1.386 62.999 62.100 -0.811 0.000 1.162 143 T CB -0.338 68.004 68.868 -0.877 0.000 0.863 143 T HN 0.375 nan 8.240 nan 0.000 0.414 144 K N 0.292 120.158 120.400 -0.891 0.000 2.090 144 K HA -0.322 3.998 4.320 -0.000 0.000 0.218 144 K C 2.107 178.456 176.600 -0.419 0.000 1.055 144 K CA 2.287 58.147 56.287 -0.711 0.000 0.941 144 K CB -0.331 31.825 32.500 -0.573 0.000 0.722 144 K HN 0.607 nan 8.250 nan 0.000 0.458 145 H N -0.733 118.177 119.070 -0.266 0.000 2.357 145 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 145 H C 2.236 177.488 175.328 -0.127 0.000 1.082 145 H CA 1.489 57.441 56.048 -0.159 0.000 1.342 145 H CB 0.109 29.780 29.762 -0.152 0.000 1.389 145 H HN 0.225 nan 8.280 nan 0.000 0.511 146 K N 0.334 120.701 120.400 -0.054 0.000 2.032 146 K HA -0.186 4.133 4.320 -0.000 0.000 0.209 146 K C 1.335 178.009 176.600 0.123 0.000 1.048 146 K CA 1.543 57.821 56.287 -0.015 0.000 0.927 146 K CB -0.029 32.412 32.500 -0.097 0.000 0.712 146 K HN 0.311 nan 8.250 nan 0.000 0.441 147 W N 1.601 122.780 121.300 -0.203 0.000 2.595 147 W HA 0.002 4.662 4.660 -0.000 0.000 0.257 147 W C 1.612 178.070 176.519 -0.103 0.000 1.267 147 W CA 0.435 57.651 57.345 -0.214 0.000 1.300 147 W CB -0.303 28.856 29.460 -0.501 0.000 1.120 147 W HN 0.293 nan 8.180 nan 0.000 0.618 148 E N -0.252 120.012 120.200 0.107 0.000 2.086 148 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 148 E C 2.318 178.787 176.600 -0.219 0.000 0.975 148 E CA 0.922 57.341 56.400 0.031 0.000 0.813 148 E CB -0.299 29.461 29.700 0.100 0.000 0.768 148 E HN 0.052 nan 8.360 nan 0.000 0.457 149 A N 1.105 123.859 122.820 -0.110 0.000 2.070 149 A HA -0.014 4.305 4.320 -0.000 0.000 0.220 149 A C 2.070 179.590 177.584 -0.107 0.000 1.159 149 A CA 1.527 53.495 52.037 -0.116 0.000 0.656 149 A CB -0.180 18.809 19.000 -0.019 0.000 0.800 149 A HN 0.235 nan 8.150 nan 0.000 0.453 150 A N -2.146 120.630 122.820 -0.073 0.000 2.470 150 A HA 0.345 4.665 4.320 -0.000 0.000 0.251 150 A C 0.448 178.083 177.584 0.086 0.000 1.245 150 A CA 0.070 52.131 52.037 0.040 0.000 0.932 150 A CB -0.363 18.669 19.000 0.054 0.000 1.037 150 A HN 0.550 nan 8.150 nan 0.000 0.522 151 H N -0.933 118.189 119.070 0.087 0.000 2.626 151 H HA -0.146 4.410 4.556 -0.000 0.000 0.317 151 H C 1.242 176.600 175.328 0.049 0.000 1.140 151 H CA 0.577 56.673 56.048 0.080 0.000 1.134 151 H CB -1.943 27.846 29.762 0.046 0.000 1.486 151 H HN 0.286 nan 8.280 nan 0.000 0.417 152 V N 0.179 120.151 119.914 0.097 0.000 2.295 152 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 152 V C 2.665 178.805 176.094 0.076 0.000 1.049 152 V CA 2.225 64.521 62.300 -0.007 0.000 1.024 152 V CB -0.681 31.003 31.823 -0.232 0.000 0.648 152 V HN 0.728 nan 8.190 nan 0.000 0.447 153 A N -0.046 122.928 122.820 0.256 0.000 1.908 153 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 153 A C 2.101 179.668 177.584 -0.028 0.000 1.181 153 A CA 2.186 54.261 52.037 0.063 0.000 0.627 153 A CB -0.547 18.405 19.000 -0.081 0.000 0.818 153 A HN 0.605 nan 8.150 nan 0.000 0.445 154 E N -0.589 119.630 120.200 0.031 0.000 2.058 154 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 154 E C 2.199 178.788 176.600 -0.018 0.000 0.997 154 E CA 1.558 57.963 56.400 0.008 0.000 0.801 154 E CB -0.248 29.480 29.700 0.046 0.000 0.746 154 E HN 0.779 nan 8.360 nan 0.000 0.450 155 Q N 0.102 119.893 119.800 -0.015 0.000 2.124 155 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 155 Q C 2.080 178.051 176.000 -0.048 0.000 0.977 155 Q CA 0.977 56.758 55.803 -0.037 0.000 0.850 155 Q CB -0.006 28.699 28.738 -0.055 0.000 0.901 155 Q HN 0.296 nan 8.270 nan 0.000 0.429 156 L N -0.169 120.998 121.223 -0.093 0.000 2.017 156 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 156 L C 2.693 179.557 176.870 -0.010 0.000 1.073 156 L CA 1.373 56.156 54.840 -0.096 0.000 0.745 156 L CB -0.540 41.377 42.059 -0.236 0.000 0.894 156 L HN 0.201 nan 8.230 nan 0.000 0.432 157 R N 0.469 120.933 120.500 -0.059 0.000 2.105 157 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 157 R C 2.291 178.530 176.300 -0.102 0.000 1.135 157 R CA 1.483 57.532 56.100 -0.085 0.000 0.967 157 R CB -0.204 30.034 30.300 -0.104 0.000 0.861 157 R HN 0.374 nan 8.270 nan 0.000 0.442 158 A N -0.009 122.777 122.820 -0.056 0.000 1.873 158 A HA -0.205 4.114 4.320 -0.000 0.000 0.215 158 A C 1.979 179.553 177.584 -0.016 0.000 1.186 158 A CA 1.238 53.243 52.037 -0.053 0.000 0.616 158 A CB -0.896 18.088 19.000 -0.026 0.000 0.823 158 A HN 0.600 nan 8.150 nan 0.000 0.442 159 Y N 0.677 120.934 120.300 -0.072 0.000 2.097 159 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 159 Y C 1.936 177.837 175.900 0.002 0.000 1.152 159 Y CA 2.171 60.256 58.100 -0.025 0.000 1.136 159 Y CB -0.336 38.105 38.460 -0.032 0.000 0.975 159 Y HN 0.213 nan 8.280 nan 0.000 0.498 160 L N -0.194 120.992 121.223 -0.061 0.000 2.109 160 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 160 L C 2.213 178.960 176.870 -0.203 0.000 1.086 160 L CA 1.571 56.361 54.840 -0.083 0.000 0.760 160 L CB -0.468 41.666 42.059 0.126 0.000 0.910 160 L HN 0.232 nan 8.230 nan 0.000 0.437 161 E N -0.384 119.558 120.200 -0.430 0.000 2.358 161 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 161 E C 1.633 178.035 176.600 -0.330 0.000 1.010 161 E CA 0.570 56.541 56.400 -0.715 0.000 0.856 161 E CB 0.185 29.388 29.700 -0.829 0.000 0.795 161 E HN 0.542 nan 8.360 nan 0.000 0.504 162 G N 0.127 108.788 108.800 -0.232 0.000 2.487 162 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 162 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 162 G C 1.325 176.128 174.900 -0.161 0.000 1.988 162 G CA 0.259 45.263 45.100 -0.160 0.000 0.724 162 G HN 0.013 nan 8.290 nan 0.000 0.755 163 T N 0.589 115.042 114.554 -0.168 0.000 2.665 163 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 163 T C 2.292 176.896 174.700 -0.160 0.000 1.035 163 T CA 1.724 63.731 62.100 -0.155 0.000 1.151 163 T CB -0.651 68.235 68.868 0.030 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.438 164 c N 0.889 119.226 118.600 -0.440 0.000 2.401 164 c HA -0.071 4.499 4.570 -0.000 0.000 0.276 164 c C 2.764 176.870 174.090 0.027 0.000 1.233 164 c CA 0.780 56.964 56.329 -0.241 0.000 1.753 164 c CB -1.223 41.084 42.510 -0.338 0.000 2.029 164 c HN 0.400 nan 8.230 nan 0.000 0.478 165 V N 0.221 120.123 119.914 -0.020 0.000 2.488 165 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 165 V C 2.330 178.413 176.094 -0.019 0.000 1.046 165 V CA 2.147 64.468 62.300 0.035 0.000 1.053 165 V CB -0.625 31.249 31.823 0.085 0.000 0.679 165 V HN 0.587 nan 8.190 nan 0.000 0.458 166 E N -0.988 119.161 120.200 -0.085 0.000 2.072 166 E HA -0.237 4.112 4.350 -0.000 0.000 0.191 166 E C 2.029 178.500 176.600 -0.215 0.000 0.985 166 E CA 1.656 57.958 56.400 -0.164 0.000 0.801 166 E CB -0.207 29.339 29.700 -0.256 0.000 0.750 166 E HN 0.697 nan 8.360 nan 0.000 0.452 167 W N 0.736 121.907 121.300 -0.215 0.000 2.335 167 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 167 W C 2.241 178.376 176.519 -0.641 0.000 1.213 167 W CA 0.109 57.176 57.345 -0.462 0.000 1.274 167 W CB -0.346 28.940 29.460 -0.291 0.000 1.148 167 W HN 0.145 nan 8.180 nan 0.000 0.498 168 L N 1.152 122.344 121.223 -0.053 0.000 2.042 168 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 168 L C 2.293 179.021 176.870 -0.237 0.000 1.076 168 L CA 1.915 56.706 54.840 -0.082 0.000 0.749 168 L CB -0.843 41.201 42.059 -0.025 0.000 0.893 168 L HN -0.060 nan 8.230 nan 0.000 0.432 169 R N -0.942 119.428 120.500 -0.217 0.000 2.081 169 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 169 R C 2.474 178.698 176.300 -0.127 0.000 1.131 169 R CA 1.414 57.388 56.100 -0.210 0.000 0.960 169 R CB -0.463 29.847 30.300 0.017 0.000 0.856 169 R HN 0.389 nan 8.270 nan 0.000 0.436 170 R N 0.253 120.674 120.500 -0.131 0.000 2.094 170 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 170 R C 1.962 178.256 176.300 -0.011 0.000 1.137 170 R CA 1.836 57.891 56.100 -0.074 0.000 0.943 170 R CB -0.326 29.903 30.300 -0.117 0.000 0.850 170 R HN 0.209 nan 8.270 nan 0.000 0.433 171 Y N 0.958 121.204 120.300 -0.090 0.000 2.128 171 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 171 Y C 2.334 177.883 175.900 -0.585 0.000 1.154 171 Y CA 0.864 58.788 58.100 -0.292 0.000 1.149 171 Y CB -0.879 37.396 38.460 -0.308 0.000 0.976 171 Y HN 0.078 nan 8.280 nan 0.000 0.505 172 L N -0.392 120.607 121.223 -0.373 0.000 2.187 172 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 172 L C 2.345 179.049 176.870 -0.277 0.000 1.100 172 L CA 1.331 55.868 54.840 -0.506 0.000 0.765 172 L CB -0.243 41.286 42.059 -0.884 0.000 0.904 172 L HN 0.201 nan 8.230 nan 0.000 0.437 173 E N -0.685 119.440 120.200 -0.124 0.000 2.127 173 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 173 E C 1.867 178.440 176.600 -0.043 0.000 0.964 173 E CA 0.260 56.655 56.400 -0.008 0.000 0.832 173 E CB -0.136 29.616 29.700 0.087 0.000 0.790 173 E HN 0.403 nan 8.360 nan 0.000 0.465 174 N N 0.817 119.495 118.700 -0.037 0.000 2.069 174 N HA -0.151 4.589 4.740 -0.000 0.000 0.196 174 N C 1.455 176.943 175.510 -0.037 0.000 1.024 174 N CA 1.697 54.768 53.050 0.035 0.000 0.869 174 N CB -0.486 38.115 38.487 0.190 0.000 1.035 174 N HN 0.173 nan 8.380 nan 0.000 0.434 175 G N 0.288 108.860 108.800 -0.379 0.000 3.959 175 G HA2 0.039 3.999 3.960 -0.000 0.000 0.298 175 G HA3 0.039 3.999 3.960 -0.000 0.000 0.298 175 G C 1.111 175.792 174.900 -0.366 0.000 1.211 175 G CA -0.396 44.364 45.100 -0.567 0.000 1.001 175 G HN 0.045 nan 8.290 nan 0.000 0.561 176 K N 1.068 121.363 120.400 -0.174 0.000 2.052 176 K HA -0.185 4.135 4.320 -0.000 0.000 0.215 176 K C 2.041 178.617 176.600 -0.039 0.000 1.053 176 K CA 1.630 57.873 56.287 -0.073 0.000 0.934 176 K CB 0.122 32.616 32.500 -0.010 0.000 0.717 176 K HN 0.344 nan 8.250 nan 0.000 0.450 177 E N -0.319 119.869 120.200 -0.020 0.000 2.106 177 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 177 E C 2.111 178.708 176.600 -0.004 0.000 0.984 177 E CA 1.156 57.559 56.400 0.005 0.000 0.806 177 E CB -0.547 29.166 29.700 0.023 0.000 0.750 177 E HN 0.364 nan 8.360 nan 0.000 0.458 178 T N 2.342 116.884 114.554 -0.020 0.000 2.571 178 T HA -0.050 4.299 4.350 -0.000 0.000 0.255 178 T C 2.193 176.851 174.700 -0.070 0.000 1.100 178 T CA 0.942 63.027 62.100 -0.025 0.000 1.199 178 T CB -0.459 68.464 68.868 0.091 0.000 0.870 178 T HN 0.055 nan 8.240 nan 0.000 0.399 179 L N 0.723 121.871 121.223 -0.125 0.000 2.201 179 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 179 L C 2.442 179.369 176.870 0.095 0.000 1.105 179 L CA 1.213 56.020 54.840 -0.055 0.000 0.775 179 L CB -0.457 41.437 42.059 -0.275 0.000 0.913 179 L HN 0.333 nan 8.230 nan 0.000 0.440 180 Q N 0.083 119.920 119.800 0.062 0.000 2.280 180 Q HA 0.042 4.382 4.340 -0.000 0.000 0.201 180 Q C 0.416 176.525 176.000 0.182 0.000 0.890 180 Q CA -0.254 55.649 55.803 0.167 0.000 0.947 180 Q CB 0.328 29.149 28.738 0.137 0.000 1.081 180 Q HN 0.310 nan 8.270 nan 0.000 0.502 181 R N 1.303 121.896 120.500 0.154 0.000 2.490 181 R HA 0.206 4.546 4.340 -0.000 0.000 0.278 181 R C -0.345 176.124 176.300 0.282 0.000 1.069 181 R CA 0.252 56.450 56.100 0.164 0.000 1.080 181 R CB 0.815 31.169 30.300 0.090 0.000 1.030 181 R HN -0.104 nan 8.270 nan 0.000 0.491 182 T N -0.244 114.463 114.554 0.255 0.000 2.888 182 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 182 T C -1.079 173.798 174.700 0.294 0.000 1.017 182 T CA -0.815 61.477 62.100 0.320 0.000 1.022 182 T CB 1.471 70.482 68.868 0.240 0.000 1.013 182 T HN 0.567 nan 8.240 nan 0.000 0.465 183 D N 2.198 122.820 120.400 0.370 0.000 2.469 183 D HA 0.570 5.209 4.640 -0.000 0.000 0.251 183 D C -0.118 176.309 176.300 0.213 0.000 1.173 183 D CA -0.163 53.996 54.000 0.266 0.000 0.882 183 D CB 1.496 42.458 40.800 0.271 0.000 1.129 183 D HN 0.920 nan 8.370 nan 0.000 0.549 184 A N 3.724 126.632 122.820 0.147 0.000 2.511 184 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 184 A C -2.028 175.570 177.584 0.023 0.000 1.069 184 A CA -0.790 51.284 52.037 0.061 0.000 0.763 184 A CB -0.165 18.881 19.000 0.078 0.000 1.001 184 A HN 0.317 nan 8.150 nan 0.000 0.498 185 P HA 0.118 nan 4.420 nan 0.000 0.268 185 P C -0.826 176.526 177.300 0.085 0.000 1.205 185 P CA -0.007 63.123 63.100 0.049 0.000 0.771 185 P CB 0.508 32.139 31.700 -0.114 0.000 0.858 186 K N 2.003 122.490 120.400 0.145 0.000 2.276 186 K HA 0.315 4.635 4.320 -0.000 0.000 0.285 186 K C 0.517 177.231 176.600 0.190 0.000 1.062 186 K CA -0.130 56.239 56.287 0.135 0.000 0.918 186 K CB 0.548 33.120 32.500 0.120 0.000 1.055 186 K HN 0.509 nan 8.250 nan 0.000 0.477 187 T N 0.499 115.153 114.554 0.167 0.000 2.888 187 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 187 T C -0.337 174.536 174.700 0.288 0.000 1.017 187 T CA -0.813 61.407 62.100 0.200 0.000 1.022 187 T CB 1.257 70.180 68.868 0.091 0.000 1.013 187 T HN 0.878 nan 8.240 nan 0.000 0.465 188 H N 0.066 119.246 119.070 0.183 0.000 2.932 188 H HA 0.674 5.230 4.556 -0.000 0.000 0.307 188 H C -1.582 173.926 175.328 0.299 0.000 1.391 188 H CA -1.360 54.800 56.048 0.187 0.000 1.130 188 H CB 1.682 31.516 29.762 0.121 0.000 1.836 188 H HN 0.779 nan 8.280 nan 0.000 0.522 189 M N 2.667 122.452 119.600 0.308 0.000 2.204 189 M HA 0.371 4.851 4.480 -0.000 0.000 0.293 189 M C -1.236 175.291 176.300 0.378 0.000 0.994 189 M CA -0.500 54.994 55.300 0.323 0.000 0.925 189 M CB 2.000 34.854 32.600 0.423 0.000 1.577 189 M HN 0.965 nan 8.290 nan 0.000 0.439 190 T N 0.013 114.684 114.554 0.195 0.000 2.934 190 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 190 T C -0.714 173.771 174.700 -0.358 0.000 1.005 190 T CA -0.526 61.573 62.100 -0.002 0.000 1.041 190 T CB 1.324 70.158 68.868 -0.057 0.000 1.042 190 T HN 0.768 nan 8.240 nan 0.000 0.505 191 H N 1.749 120.427 119.070 -0.653 0.000 3.092 191 H HA 0.242 4.797 4.556 -0.000 0.000 0.308 191 H C -1.187 173.914 175.328 -0.377 0.000 1.047 191 H CA -0.553 55.013 56.048 -0.804 0.000 1.466 191 H CB 0.501 29.315 29.762 -1.579 0.000 1.597 191 H HN 0.682 nan 8.280 nan 0.000 0.512 192 H N 2.960 121.708 119.070 -0.537 0.000 2.458 192 H HA 0.294 4.850 4.556 -0.000 0.000 0.330 192 H C -0.079 174.959 175.328 -0.484 0.000 1.111 192 H CA -0.499 55.320 56.048 -0.382 0.000 1.245 192 H CB 1.688 31.300 29.762 -0.250 0.000 1.456 192 H HN 0.652 nan 8.280 nan 0.000 0.488 193 A N 4.112 126.817 122.820 -0.192 0.000 2.915 193 A HA 0.333 4.653 4.320 -0.000 0.000 0.292 193 A C -0.104 177.398 177.584 -0.135 0.000 1.632 193 A CA -0.445 51.483 52.037 -0.182 0.000 1.337 193 A CB -0.964 17.985 19.000 -0.085 0.000 1.111 193 A HN 0.373 nan 8.150 nan 0.000 0.569 194 V N 2.345 122.163 119.914 -0.161 0.000 2.333 194 V HA 0.577 4.697 4.120 -0.000 0.000 0.274 194 V C 0.638 176.647 176.094 -0.141 0.000 1.028 194 V CA 0.258 62.480 62.300 -0.130 0.000 0.851 194 V CB -0.216 31.535 31.823 -0.120 0.000 1.000 194 V HN 1.078 nan 8.190 nan 0.000 0.456 195 S N 3.292 118.927 115.700 -0.109 0.000 4.024 195 S HA -0.181 4.289 4.470 -0.000 0.000 0.651 195 S C 0.584 175.134 174.600 -0.083 0.000 1.390 195 S CA 0.565 58.703 58.200 -0.103 0.000 1.539 195 S CB -0.392 62.711 63.200 -0.161 0.000 0.334 195 S HN 1.091 nan 8.310 nan 0.000 1.574 196 D N -0.384 119.991 120.400 -0.042 0.000 2.431 196 D HA 0.154 4.794 4.640 -0.000 0.000 0.227 196 D C 1.360 177.692 176.300 0.053 0.000 1.030 196 D CA 1.143 55.151 54.000 0.013 0.000 0.897 196 D CB 0.039 40.868 40.800 0.048 0.000 1.058 196 D HN 0.662 nan 8.370 nan 0.000 0.500 197 H N -1.269 117.790 119.070 -0.019 0.000 2.594 197 H HA 0.292 4.848 4.556 -0.000 0.000 0.279 197 H C -0.477 174.834 175.328 -0.028 0.000 1.042 197 H CA -0.029 56.011 56.048 -0.013 0.000 1.177 197 H CB 0.451 30.209 29.762 -0.006 0.000 1.524 197 H HN -0.036 nan 8.280 nan 0.000 0.537 198 E N 1.048 121.021 120.200 -0.378 0.000 2.277 198 E HA 0.711 5.061 4.350 -0.000 0.000 0.266 198 E C -0.963 175.489 176.600 -0.247 0.000 0.901 198 E CA -1.026 55.163 56.400 -0.352 0.000 0.782 198 E CB 2.681 32.130 29.700 -0.418 0.000 1.228 198 E HN 0.407 nan 8.360 nan 0.000 0.424 199 A N 0.982 123.641 122.820 -0.269 0.000 2.515 199 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 199 A C -0.702 176.635 177.584 -0.412 0.000 1.059 199 A CA -0.657 51.166 52.037 -0.356 0.000 0.698 199 A CB 1.586 20.392 19.000 -0.324 0.000 1.289 199 A HN 0.377 nan 8.150 nan 0.000 0.404 200 T N 2.390 116.667 114.554 -0.462 0.000 2.743 200 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 200 T C -0.296 174.090 174.700 -0.524 0.000 0.945 200 T CA 0.239 62.075 62.100 -0.438 0.000 1.030 200 T CB -0.173 68.497 68.868 -0.330 0.000 0.912 200 T HN 0.400 nan 8.240 nan 0.000 0.483 201 L N 4.208 125.117 121.223 -0.523 0.000 2.272 201 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 201 L C 0.360 177.068 176.870 -0.270 0.000 1.032 201 L CA -0.674 53.896 54.840 -0.451 0.000 0.810 201 L CB 1.212 42.893 42.059 -0.629 0.000 1.205 201 L HN 0.423 nan 8.230 nan 0.000 0.422 202 R N 2.991 123.440 120.500 -0.084 0.000 2.439 202 R HA 0.404 4.744 4.340 -0.000 0.000 0.310 202 R C -1.294 175.091 176.300 0.142 0.000 0.955 202 R CA -0.403 55.697 56.100 0.001 0.000 0.853 202 R CB 1.493 31.598 30.300 -0.325 0.000 1.171 202 R HN 0.670 nan 8.270 nan 0.000 0.449 203 c N 6.648 125.382 118.600 0.224 0.000 2.265 203 c HA 0.526 5.095 4.570 -0.000 0.000 0.332 203 c C -0.858 173.182 174.090 -0.083 0.000 1.248 203 c CA -0.596 55.758 56.329 0.042 0.000 1.727 203 c CB -0.721 41.654 42.510 -0.225 0.000 2.348 203 c HN 0.879 nan 8.230 nan 0.000 0.519 204 W N 4.182 125.435 121.300 -0.079 0.000 2.496 204 W HA 0.611 5.271 4.660 -0.000 0.000 0.327 204 W C 0.014 176.557 176.519 0.039 0.000 1.086 204 W CA -0.409 56.923 57.345 -0.021 0.000 1.222 204 W CB 1.306 30.616 29.460 -0.250 0.000 1.304 204 W HN 0.869 nan 8.180 nan 0.000 0.547 205 A N 4.219 127.272 122.820 0.387 0.000 2.353 205 A HA 0.846 5.165 4.320 -0.000 0.000 0.299 205 A C -1.443 176.473 177.584 0.553 0.000 1.089 205 A CA -0.616 51.616 52.037 0.325 0.000 0.736 205 A CB 0.592 19.633 19.000 0.068 0.000 1.195 205 A HN 0.669 nan 8.150 nan 0.000 0.447 206 L N 1.254 122.759 121.223 0.470 0.000 2.370 206 L HA 0.580 4.920 4.340 -0.000 0.000 0.266 206 L C 0.393 177.445 176.870 0.304 0.000 1.002 206 L CA -0.839 54.233 54.840 0.386 0.000 0.818 206 L CB 2.079 44.305 42.059 0.278 0.000 1.325 206 L HN 0.909 nan 8.230 nan 0.000 0.418 207 S N 0.927 116.711 115.700 0.139 0.000 3.812 207 S HA -0.195 4.274 4.470 -0.000 0.000 0.341 207 S C -0.398 174.285 174.600 0.138 0.000 1.057 207 S CA 0.800 59.043 58.200 0.072 0.000 1.015 207 S CB -2.068 61.180 63.200 0.081 0.000 0.893 207 S HN 0.593 nan 8.310 nan 0.000 0.476 208 F N -1.010 119.010 119.950 0.115 0.000 2.483 208 F HA 0.896 5.423 4.527 -0.000 0.000 0.329 208 F C -0.483 175.528 175.800 0.352 0.000 1.064 208 F CA -1.599 56.441 58.000 0.067 0.000 0.986 208 F CB 0.881 39.723 39.000 -0.264 0.000 1.218 208 F HN 0.095 nan 8.300 nan 0.000 0.484 209 Y N 2.835 123.416 120.300 0.467 0.000 2.436 209 Y HA 0.449 4.999 4.550 -0.000 0.000 0.327 209 Y C -2.851 173.363 175.900 0.524 0.000 1.138 209 Y CA -2.234 56.162 58.100 0.493 0.000 1.042 209 Y CB 2.254 40.911 38.460 0.328 0.000 1.302 209 Y HN 0.538 nan 8.280 nan 0.000 0.439 210 P HA 0.110 nan 4.420 nan 0.000 0.280 210 P C -0.046 177.208 177.300 -0.077 0.000 1.278 210 P CA 0.682 63.347 63.100 -0.725 0.000 0.787 210 P CB 0.726 32.077 31.700 -0.582 0.000 1.163 211 A N -1.098 121.461 122.820 -0.434 0.000 2.014 211 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 211 A C 1.162 178.732 177.584 -0.023 0.000 1.163 211 A CA 0.996 52.736 52.037 -0.495 0.000 0.652 211 A CB -1.006 17.288 19.000 -1.176 0.000 0.808 211 A HN 0.556 nan 8.150 nan 0.000 0.449 212 E N -0.365 119.763 120.200 -0.121 0.000 2.415 212 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 212 E C -0.625 175.944 176.600 -0.052 0.000 0.995 212 E CA 0.428 56.764 56.400 -0.107 0.000 0.915 212 E CB 0.209 29.805 29.700 -0.173 0.000 0.951 212 E HN 0.398 nan 8.360 nan 0.000 0.449 213 I N 2.219 122.751 120.570 -0.064 0.000 2.842 213 I HA 0.293 4.463 4.170 -0.000 0.000 0.296 213 I C -1.475 174.579 176.117 -0.105 0.000 1.538 213 I CA -0.220 61.019 61.300 -0.103 0.000 0.994 213 I CB 2.236 40.050 38.000 -0.310 0.000 1.372 213 I HN 0.426 nan 8.210 nan 0.000 0.478 214 T N 6.780 121.270 114.554 -0.106 0.000 2.847 214 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 214 T C -0.835 173.809 174.700 -0.094 0.000 0.998 214 T CA -0.370 61.678 62.100 -0.086 0.000 0.967 214 T CB 1.024 69.853 68.868 -0.065 0.000 0.954 214 T HN 0.277 nan 8.240 nan 0.000 0.441 215 L N 4.601 125.768 121.223 -0.094 0.000 2.295 215 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 215 L C 0.496 177.313 176.870 -0.087 0.000 1.018 215 L CA -0.679 54.093 54.840 -0.114 0.000 0.841 215 L CB 1.155 43.141 42.059 -0.121 0.000 1.218 215 L HN 0.737 nan 8.230 nan 0.000 0.424 216 T N -1.747 112.753 114.554 -0.090 0.000 2.887 216 T HA 0.533 4.882 4.350 -0.000 0.000 0.288 216 T C -1.018 173.650 174.700 -0.053 0.000 1.021 216 T CA -0.645 61.439 62.100 -0.026 0.000 1.000 216 T CB 1.548 70.409 68.868 -0.012 0.000 1.034 216 T HN 0.325 nan 8.240 nan 0.000 0.467 217 W N 1.258 122.607 121.300 0.082 0.000 2.520 217 W HA 0.543 5.203 4.660 -0.000 0.000 0.323 217 W C 0.163 176.738 176.519 0.093 0.000 1.062 217 W CA -0.618 56.806 57.345 0.132 0.000 1.215 217 W CB 1.763 31.305 29.460 0.137 0.000 1.340 217 W HN 0.629 nan 8.180 nan 0.000 0.516 218 Q N 3.001 123.051 119.800 0.417 0.000 2.365 218 Q HA 0.427 4.767 4.340 -0.000 0.000 0.269 218 Q C -0.436 175.644 176.000 0.133 0.000 1.061 218 Q CA -1.263 54.653 55.803 0.189 0.000 0.816 218 Q CB 2.706 31.459 28.738 0.024 0.000 1.325 218 Q HN 0.218 nan 8.270 nan 0.000 0.446 219 R N 2.571 123.018 120.500 -0.088 0.000 2.265 219 R HA 0.175 4.515 4.340 -0.000 0.000 0.328 219 R C -0.810 175.363 176.300 -0.211 0.000 0.969 219 R CA 0.402 56.254 56.100 -0.413 0.000 0.832 219 R CB 0.255 30.186 30.300 -0.616 0.000 1.139 219 R HN 0.809 nan 8.270 nan 0.000 0.457 220 D N 2.392 122.695 120.400 -0.163 0.000 4.403 220 D HA -0.203 4.436 4.640 -0.000 0.000 0.167 220 D C 0.582 176.875 176.300 -0.012 0.000 0.866 220 D CA 2.152 56.111 54.000 -0.069 0.000 1.992 220 D CB -1.554 39.205 40.800 -0.069 0.000 1.101 220 D HN 0.849 nan 8.370 nan 0.000 0.454 221 G N 0.356 109.145 108.800 -0.017 0.000 2.306 221 G HA2 0.252 4.212 3.960 -0.000 0.000 0.262 221 G HA3 0.252 4.212 3.960 -0.000 0.000 0.262 221 G C -1.387 173.486 174.900 -0.044 0.000 1.263 221 G CA 0.317 45.394 45.100 -0.040 0.000 1.088 221 G HN 0.433 nan 8.290 nan 0.000 0.489 222 E N -0.059 120.113 120.200 -0.047 0.000 2.393 222 E HA 0.391 4.740 4.350 -0.000 0.000 0.265 222 E C -0.627 175.954 176.600 -0.032 0.000 0.941 222 E CA -0.809 55.561 56.400 -0.050 0.000 0.801 222 E CB 1.444 31.121 29.700 -0.038 0.000 1.313 222 E HN 0.536 nan 8.360 nan 0.000 0.435 223 D N 1.026 121.404 120.400 -0.037 0.000 2.515 223 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 223 D C -0.342 175.974 176.300 0.026 0.000 1.157 223 D CA 1.151 55.149 54.000 -0.003 0.000 0.871 223 D CB 0.573 41.363 40.800 -0.016 0.000 1.200 223 D HN 0.422 nan 8.370 nan 0.000 0.466 224 Q N 0.461 120.301 119.800 0.066 0.000 2.406 224 Q HA 0.343 4.683 4.340 -0.000 0.000 0.244 224 Q C 0.117 176.163 176.000 0.078 0.000 0.884 224 Q CA -0.784 55.058 55.803 0.065 0.000 0.813 224 Q CB 0.387 nan 28.738 nan 0.000 1.368 224 Q HN 0.430 nan 8.270 nan 0.000 0.439 225 T N 0.555 115.139 114.554 0.050 0.000 3.272 225 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 225 T C 0.532 175.251 174.700 0.031 0.000 1.082 225 T CA 0.306 62.431 62.100 0.042 0.000 0.968 225 T CB -0.073 68.810 68.868 0.025 0.000 1.015 225 T HN 0.702 nan 8.240 nan 0.000 0.563 226 Q N 2.212 122.033 119.800 0.035 0.000 3.181 226 Q HA 0.205 4.545 4.340 -0.000 0.000 0.293 226 Q C -0.596 175.418 176.000 0.024 0.000 1.406 226 Q CA -0.278 55.541 55.803 0.027 0.000 1.026 226 Q CB -0.038 28.717 28.738 0.028 0.000 1.630 226 Q HN 0.166 nan 8.270 nan 0.000 0.553 227 D N -0.162 120.245 120.400 0.013 0.000 3.055 227 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 227 D C -1.071 175.216 176.300 -0.021 0.000 1.062 227 D CA 0.550 54.544 54.000 -0.010 0.000 0.848 227 D CB -1.176 39.609 40.800 -0.026 0.000 1.072 227 D HN 0.294 nan 8.370 nan 0.000 0.446 228 T N 1.155 115.718 114.554 0.015 0.000 2.756 228 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 228 T C 0.298 175.026 174.700 0.047 0.000 0.985 228 T CA -0.778 61.349 62.100 0.045 0.000 0.955 228 T CB 1.585 70.528 68.868 0.125 0.000 0.930 228 T HN 0.197 nan 8.240 nan 0.000 0.451 229 E N 4.336 124.572 120.200 0.059 0.000 2.216 229 E HA 0.627 4.976 4.350 -0.000 0.000 0.279 229 E C -0.962 175.641 176.600 0.004 0.000 0.997 229 E CA -0.856 55.571 56.400 0.045 0.000 0.817 229 E CB 1.107 30.856 29.700 0.081 0.000 1.096 229 E HN 0.421 nan 8.360 nan 0.000 0.393 230 L N 2.633 123.779 121.223 -0.127 0.000 2.313 230 L HA 0.582 4.921 4.340 -0.000 0.000 0.268 230 L C -0.346 176.201 176.870 -0.537 0.000 1.010 230 L CA -1.386 53.284 54.840 -0.283 0.000 0.814 230 L CB 2.034 43.987 42.059 -0.176 0.000 1.304 230 L HN 0.648 nan 8.230 nan 0.000 0.441 231 V N -1.939 117.517 119.914 -0.763 0.000 2.815 231 V HA 0.466 4.586 4.120 -0.000 0.000 0.314 231 V C -0.263 175.613 176.094 -0.363 0.000 1.064 231 V CA -1.010 60.898 62.300 -0.653 0.000 0.952 231 V CB 1.595 32.829 31.823 -0.982 0.000 1.020 231 V HN 0.717 nan 8.190 nan 0.000 0.439 232 E N 1.485 121.548 120.200 -0.229 0.000 2.481 232 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 232 E C 0.024 176.566 176.600 -0.097 0.000 0.992 232 E CA 0.264 56.584 56.400 -0.135 0.000 0.938 232 E CB 0.441 30.086 29.700 -0.092 0.000 0.933 232 E HN 0.827 nan 8.360 nan 0.000 0.453 233 T N 4.079 118.609 114.554 -0.041 0.000 2.902 233 T HA 0.080 4.429 4.350 -0.000 0.000 0.301 233 T C 0.254 175.005 174.700 0.086 0.000 1.012 233 T CA 0.167 62.299 62.100 0.053 0.000 1.151 233 T CB 0.152 69.053 68.868 0.055 0.000 0.946 233 T HN 0.405 nan 8.240 nan 0.000 0.542 234 R N 3.018 123.616 120.500 0.163 0.000 2.686 234 R HA 0.551 4.890 4.340 -0.000 0.000 0.286 234 R C -3.262 173.177 176.300 0.231 0.000 0.969 234 R CA -2.516 53.684 56.100 0.167 0.000 0.898 234 R CB 1.329 31.692 30.300 0.105 0.000 1.183 234 R HN 0.265 nan 8.270 nan 0.000 0.456 235 P HA 0.064 nan 4.420 nan 0.000 0.276 235 P C 0.169 177.376 177.300 -0.154 0.000 1.235 235 P CA -0.044 62.969 63.100 -0.145 0.000 0.772 235 P CB 1.493 33.126 31.700 -0.112 0.000 0.871 236 A N 3.598 126.261 122.820 -0.263 0.000 1.930 236 A HA 0.169 4.488 4.320 -0.000 0.000 0.217 236 A C 1.736 179.240 177.584 -0.133 0.000 1.175 236 A CA 1.804 53.752 52.037 -0.150 0.000 0.627 236 A CB -1.382 17.524 19.000 -0.156 0.000 0.815 236 A HN 0.700 nan 8.150 nan 0.000 0.443 237 G N -0.514 108.172 108.800 -0.191 0.000 2.179 237 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.220 237 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.220 237 G C 0.352 175.176 174.900 -0.127 0.000 0.990 237 G CA 0.871 45.889 45.100 -0.136 0.000 0.646 237 G HN 0.787 nan 8.290 nan 0.000 0.517 238 D N -0.025 120.288 120.400 -0.145 0.000 2.349 238 D HA 0.428 5.068 4.640 -0.000 0.000 0.214 238 D C 1.744 177.961 176.300 -0.138 0.000 1.063 238 D CA 0.658 54.589 54.000 -0.116 0.000 0.847 238 D CB -0.229 40.520 40.800 -0.086 0.000 0.933 238 D HN 1.586 nan 8.370 nan 0.000 0.513 239 G N -0.082 108.592 108.800 -0.209 0.000 2.184 239 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 239 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 239 G C 0.450 175.183 174.900 -0.279 0.000 0.995 239 G CA 0.240 45.214 45.100 -0.210 0.000 0.651 239 G HN 0.766 nan 8.290 nan 0.000 0.511 240 T N -1.451 112.892 114.554 -0.353 0.000 2.923 240 T HA 0.823 5.172 4.350 -0.000 0.000 0.281 240 T C -0.297 173.947 174.700 -0.761 0.000 0.995 240 T CA -0.824 61.076 62.100 -0.334 0.000 0.985 240 T CB 2.171 70.964 68.868 -0.124 0.000 1.114 240 T HN 0.423 nan 8.240 nan 0.000 0.548 241 F N -0.181 119.511 119.950 -0.429 0.000 2.577 241 F HA 0.570 5.096 4.527 -0.000 0.000 0.318 241 F C 0.319 175.678 175.800 -0.734 0.000 1.065 241 F CA -0.992 56.647 58.000 -0.602 0.000 0.929 241 F CB 2.480 41.074 39.000 -0.677 0.000 1.237 241 F HN 0.571 nan 8.300 nan 0.000 0.468 242 Q N 1.397 121.162 119.800 -0.058 0.000 2.399 242 Q HA 0.688 5.028 4.340 -0.000 0.000 0.276 242 Q C -1.291 174.933 176.000 0.373 0.000 1.098 242 Q CA -1.306 54.633 55.803 0.226 0.000 0.827 242 Q CB 3.519 32.431 28.738 0.291 0.000 1.386 242 Q HN 0.502 nan 8.270 nan 0.000 0.443 243 K N 1.345 122.023 120.400 0.464 0.000 2.562 243 K HA 0.456 4.775 4.320 -0.000 0.000 0.267 243 K C -1.995 174.666 176.600 0.102 0.000 0.938 243 K CA -0.643 55.764 56.287 0.200 0.000 0.840 243 K CB 1.914 34.537 32.500 0.205 0.000 1.390 243 K HN 0.760 nan 8.250 nan 0.000 0.428 244 W N 1.165 122.335 121.300 -0.217 0.000 3.033 244 W HA 0.810 5.470 4.660 -0.000 0.000 0.336 244 W C -1.795 174.569 176.519 -0.258 0.000 1.173 244 W CA -1.032 56.034 57.345 -0.465 0.000 1.185 244 W CB 1.243 29.966 29.460 -1.227 0.000 1.425 244 W HN 0.654 nan 8.180 nan 0.000 0.536 245 A N 1.686 124.620 122.820 0.190 0.000 2.365 245 A HA 0.916 5.236 4.320 -0.000 0.000 0.318 245 A C -1.232 176.706 177.584 0.591 0.000 1.091 245 A CA -0.613 51.606 52.037 0.304 0.000 0.763 245 A CB 1.399 20.521 19.000 0.203 0.000 1.248 245 A HN 1.239 nan 8.150 nan 0.000 0.442 246 A N 0.933 124.039 122.820 0.476 0.000 2.401 246 A HA 0.838 5.157 4.320 -0.000 0.000 0.310 246 A C -0.518 176.973 177.584 -0.155 0.000 1.075 246 A CA -0.251 51.890 52.037 0.174 0.000 0.746 246 A CB 1.456 20.530 19.000 0.122 0.000 1.277 246 A HN 2.135 nan 8.150 nan 0.000 0.425 247 V N -0.597 118.981 119.914 -0.559 0.000 2.876 247 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 247 V C -0.449 175.343 176.094 -0.504 0.000 1.085 247 V CA -0.893 61.066 62.300 -0.569 0.000 0.945 247 V CB 1.270 32.602 31.823 -0.818 0.000 1.017 247 V HN 0.695 nan 8.190 nan 0.000 0.428 248 V N 4.075 123.778 119.914 -0.352 0.000 2.432 248 V HA 0.660 4.779 4.120 -0.000 0.000 0.275 248 V C 0.283 176.162 176.094 -0.359 0.000 1.043 248 V CA -0.139 61.969 62.300 -0.319 0.000 0.925 248 V CB 1.171 32.870 31.823 -0.206 0.000 0.985 248 V HN 1.114 nan 8.190 nan 0.000 0.466 249 V N 3.451 123.122 119.914 -0.405 0.000 2.735 249 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 249 V C -2.913 173.053 176.094 -0.213 0.000 1.061 249 V CA -2.944 59.113 62.300 -0.405 0.000 0.913 249 V CB 2.154 33.498 31.823 -0.798 0.000 1.005 249 V HN 0.662 nan 8.190 nan 0.000 0.428 250 P HA 0.242 nan 4.420 nan 0.000 0.276 250 P C -0.043 177.268 177.300 0.017 0.000 1.243 250 P CA 0.313 63.410 63.100 -0.004 0.000 0.768 250 P CB 0.846 32.603 31.700 0.094 0.000 0.856 251 S N 2.918 118.625 115.700 0.013 0.000 2.525 251 S HA 0.358 4.828 4.470 -0.000 0.000 0.285 251 S C 1.442 176.090 174.600 0.080 0.000 1.283 251 S CA 1.345 59.569 58.200 0.041 0.000 1.072 251 S CB -1.036 62.188 63.200 0.039 0.000 0.867 251 S HN 0.837 nan 8.310 nan 0.000 0.492 252 G N 3.790 112.643 108.800 0.088 0.000 2.192 252 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.193 252 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.193 252 G C 0.249 175.211 174.900 0.104 0.000 0.999 252 G CA 0.130 45.285 45.100 0.092 0.000 0.659 252 G HN 0.641 nan 8.290 nan 0.000 0.503 253 Q N -0.590 119.280 119.800 0.117 0.000 2.118 253 Q HA 0.288 4.628 4.340 -0.000 0.000 0.219 253 Q C 1.534 177.685 176.000 0.252 0.000 0.794 253 Q CA 0.080 55.987 55.803 0.174 0.000 1.035 253 Q CB 0.561 29.419 28.738 0.200 0.000 1.177 253 Q HN 0.441 nan 8.270 nan 0.000 0.478 254 E N 1.477 121.769 120.200 0.154 0.000 2.147 254 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 254 E C 1.714 178.511 176.600 0.329 0.000 1.005 254 E CA 2.035 58.525 56.400 0.150 0.000 0.810 254 E CB -0.105 29.627 29.700 0.054 0.000 0.736 254 E HN 0.474 nan 8.360 nan 0.000 0.460 255 Q N 0.391 120.354 119.800 0.272 0.000 2.217 255 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 255 Q C 1.800 177.928 176.000 0.215 0.000 0.988 255 Q CA 1.554 57.492 55.803 0.224 0.000 0.878 255 Q CB -0.354 28.474 28.738 0.149 0.000 0.909 255 Q HN 0.167 nan 8.270 nan 0.000 0.424 256 R N -0.644 119.995 120.500 0.231 0.000 2.316 256 R HA 0.056 4.395 4.340 -0.000 0.000 0.202 256 R C -0.368 175.923 176.300 -0.016 0.000 1.029 256 R CA 0.368 56.504 56.100 0.061 0.000 1.018 256 R CB 0.201 30.462 30.300 -0.065 0.000 0.888 256 R HN 0.257 nan 8.270 nan 0.000 0.471 257 Y N -0.347 120.060 120.300 0.177 0.000 2.377 257 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 257 Y C 0.263 176.419 175.900 0.426 0.000 1.011 257 Y CA -1.012 57.258 58.100 0.283 0.000 1.093 257 Y CB 2.045 40.613 38.460 0.180 0.000 1.201 257 Y HN -0.155 nan 8.280 nan 0.000 0.455 258 T N -0.658 114.254 114.554 0.597 0.000 2.886 258 T HA 0.458 4.808 4.350 -0.000 0.000 0.292 258 T C -0.918 173.882 174.700 0.166 0.000 1.012 258 T CA -0.799 61.516 62.100 0.358 0.000 0.982 258 T CB 0.943 69.971 68.868 0.266 0.000 1.018 258 T HN 0.791 nan 8.240 nan 0.000 0.451 259 c N 3.506 121.887 118.600 -0.364 0.000 2.365 259 c HA 0.744 5.314 4.570 -0.000 0.000 0.351 259 c C -0.746 173.066 174.090 -0.463 0.000 1.240 259 c CA -0.140 55.742 56.329 -0.745 0.000 2.062 259 c CB -0.824 40.976 42.510 -1.183 0.000 2.387 259 c HN 1.050 nan 8.230 nan 0.000 0.537 260 H N 2.626 121.502 119.070 -0.323 0.000 2.658 260 H HA 0.550 5.105 4.556 -0.000 0.000 0.337 260 H C -0.668 174.560 175.328 -0.167 0.000 1.009 260 H CA -0.277 55.664 56.048 -0.177 0.000 1.231 260 H CB 1.616 31.311 29.762 -0.111 0.000 1.508 260 H HN 0.504 nan 8.280 nan 0.000 0.517 261 V N 4.046 123.913 119.914 -0.078 0.000 2.409 261 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 261 V C -0.324 175.740 176.094 -0.050 0.000 1.020 261 V CA -0.828 61.419 62.300 -0.089 0.000 0.848 261 V CB 1.424 33.178 31.823 -0.116 0.000 0.990 261 V HN 0.735 nan 8.190 nan 0.000 0.430 262 Q N 3.965 123.735 119.800 -0.050 0.000 2.322 262 Q HA 0.581 4.921 4.340 -0.000 0.000 0.265 262 Q C -0.799 175.195 176.000 -0.010 0.000 0.985 262 Q CA -0.460 55.327 55.803 -0.028 0.000 0.849 262 Q CB 2.488 31.206 28.738 -0.035 0.000 1.274 262 Q HN 0.825 nan 8.270 nan 0.000 0.449 263 H N 0.793 119.800 119.070 -0.106 0.000 2.960 263 H HA 0.126 4.681 4.556 -0.000 0.000 0.303 263 H C -0.009 175.286 175.328 -0.054 0.000 1.412 263 H CA -0.293 55.690 56.048 -0.109 0.000 1.227 263 H CB 2.011 31.698 29.762 -0.125 0.000 1.912 263 H HN 0.838 nan 8.280 nan 0.000 0.583 264 E N -0.487 119.441 120.200 -0.452 0.000 2.318 264 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 264 E C 1.489 178.125 176.600 0.060 0.000 0.998 264 E CA 0.715 57.017 56.400 -0.163 0.000 0.859 264 E CB -0.067 29.510 29.700 -0.205 0.000 0.812 264 E HN 0.632 nan 8.360 nan 0.000 0.492 265 G N 1.289 110.291 108.800 0.338 0.000 2.509 265 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 265 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 265 G C 0.589 175.592 174.900 0.172 0.000 1.124 265 G CA 0.092 45.380 45.100 0.312 0.000 0.776 265 G HN 0.149 nan 8.290 nan 0.000 0.547 266 L N 0.989 122.300 121.223 0.147 0.000 2.257 266 L HA 0.261 4.601 4.340 -0.000 0.000 0.290 266 L C -1.210 175.689 176.870 0.049 0.000 1.044 266 L CA -1.767 53.119 54.840 0.077 0.000 0.810 266 L CB 1.890 43.984 42.059 0.059 0.000 1.193 266 L HN -0.068 nan 8.230 nan 0.000 0.425 267 P HA -0.174 nan 4.420 nan 0.000 0.215 267 P C -0.456 176.855 177.300 0.018 0.000 1.163 267 P CA 1.473 64.590 63.100 0.027 0.000 0.894 267 P CB 0.146 31.861 31.700 0.025 0.000 0.791 268 K N -1.991 118.418 120.400 0.016 0.000 2.435 268 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 268 K C -2.883 173.723 176.600 0.009 0.000 0.954 268 K CA -2.478 53.815 56.287 0.011 0.000 0.820 268 K CB 1.019 33.525 32.500 0.010 0.000 1.292 268 K HN -0.255 nan 8.250 nan 0.000 0.436 269 P HA -0.110 nan 4.420 nan 0.000 0.264 269 P C -0.485 176.804 177.300 -0.018 0.000 1.179 269 P CA -0.272 62.831 63.100 0.004 0.000 0.763 269 P CB 0.285 32.002 31.700 0.029 0.000 0.806 270 L N 3.201 124.395 121.223 -0.047 0.000 2.349 270 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 270 L C 0.687 177.434 176.870 -0.206 0.000 1.115 270 L CA 0.654 55.438 54.840 -0.093 0.000 0.820 270 L CB 0.366 42.374 42.059 -0.085 0.000 1.135 270 L HN 0.384 nan 8.230 nan 0.000 0.445 271 T N 5.423 119.832 114.554 -0.242 0.000 2.772 271 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 271 T C -0.143 174.408 174.700 -0.249 0.000 0.994 271 T CA -0.432 61.405 62.100 -0.439 0.000 0.951 271 T CB 1.014 69.664 68.868 -0.363 0.000 0.933 271 T HN 0.169 nan 8.240 nan 0.000 0.447 272 L N 4.637 125.707 121.223 -0.255 0.000 2.329 272 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 272 L C 0.513 177.372 176.870 -0.018 0.000 1.014 272 L CA -0.822 53.957 54.840 -0.101 0.000 0.814 272 L CB 1.096 43.110 42.059 -0.075 0.000 1.257 272 L HN 0.516 nan 8.230 nan 0.000 0.424 273 R N 1.801 122.343 120.500 0.070 0.000 2.832 273 R HA 0.338 4.678 4.340 -0.000 0.000 0.271 273 R C -0.879 175.574 176.300 0.255 0.000 0.996 273 R CA -0.717 55.494 56.100 0.185 0.000 0.977 273 R CB 1.156 31.550 30.300 0.156 0.000 1.168 273 R HN 0.811 nan 8.270 nan 0.000 0.482 274 W N 2.347 123.721 121.300 0.123 0.000 2.308 274 W HA 0.098 4.758 4.660 -0.000 0.000 0.324 274 W C -1.200 175.341 176.519 0.035 0.000 1.387 274 W CA 0.141 57.535 57.345 0.081 0.000 1.250 274 W CB 0.874 30.366 29.460 0.054 0.000 1.257 274 W HN 0.570 nan 8.180 nan 0.000 0.554 275 E N 6.644 126.479 120.200 -0.609 0.000 2.113 275 E HA 0.320 4.670 4.350 -0.000 0.000 0.273 275 E C -1.710 174.237 176.600 -1.089 0.000 0.924 275 E CA -1.584 54.407 56.400 -0.682 0.000 0.764 275 E CB 0.990 30.487 29.700 -0.338 0.000 1.104 275 E HN 0.262 nan 8.360 nan 0.000 0.406 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.786 63.100 -0.523 0.000 0.800 276 P CB 0.000 31.543 31.700 -0.262 0.000 0.726