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 3gdg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 P HA 0.289 nan 4.420 nan 0.000 0.257 2 P C 1.190 178.510 177.300 0.034 0.000 1.269 2 P CA 1.831 64.949 63.100 0.030 0.000 1.122 2 P CB 0.175 31.892 31.700 0.029 0.000 1.285 3 G N 3.542 112.362 108.800 0.033 0.000 2.620 3 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.315 3 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.315 3 G C -0.401 174.514 174.900 0.024 0.000 1.179 3 G CA -0.174 44.939 45.100 0.023 0.000 0.971 3 G HN 0.544 nan 8.290 nan 0.000 0.544 4 Q N 0.441 120.254 119.800 0.021 0.000 2.337 4 Q HA 0.590 4.929 4.340 -0.001 0.000 0.266 4 Q C -0.229 175.799 176.000 0.047 0.000 1.023 4 Q CA -0.463 55.354 55.803 0.024 0.000 0.829 4 Q CB 2.271 31.010 28.738 0.001 0.000 1.306 4 Q HN 0.637 nan 8.270 nan 0.000 0.449 5 Q N 0.866 120.687 119.800 0.035 0.000 2.230 5 Q HA 0.586 4.925 4.340 -0.001 0.000 0.248 5 Q C -0.864 175.157 176.000 0.035 0.000 0.915 5 Q CA -0.377 55.446 55.803 0.033 0.000 0.900 5 Q CB 1.368 30.114 28.738 0.013 0.000 1.229 5 Q HN 0.761 nan 8.270 nan 0.000 0.439 6 A N 2.211 125.050 122.820 0.032 0.000 2.406 6 A HA 0.162 4.481 4.320 -0.001 0.000 0.243 6 A C 0.171 177.757 177.584 0.004 0.000 1.082 6 A CA -0.031 52.022 52.037 0.026 0.000 0.786 6 A CB 0.486 19.484 19.000 -0.003 0.000 1.029 6 A HN 0.764 nan 8.150 nan 0.000 0.495 7 T N -0.208 114.352 114.554 0.009 0.000 2.946 7 T HA 0.093 4.443 4.350 -0.001 0.000 0.311 7 T C 1.380 176.062 174.700 -0.030 0.000 1.063 7 T CA 0.685 62.788 62.100 0.005 0.000 1.139 7 T CB 0.112 69.002 68.868 0.037 0.000 0.994 7 T HN 0.679 nan 8.240 nan 0.000 0.547 8 K N 3.329 123.670 120.400 -0.098 0.000 2.418 8 K HA 0.042 4.361 4.320 -0.001 0.000 0.195 8 K C 0.329 176.795 176.600 -0.224 0.000 1.035 8 K CA 0.311 56.491 56.287 -0.177 0.000 1.003 8 K CB 0.114 32.465 32.500 -0.249 0.000 0.793 8 K HN 0.588 nan 8.250 nan 0.000 0.494 9 H N 1.777 120.843 119.070 -0.007 0.000 2.502 9 H HA 0.160 4.715 4.556 -0.001 0.000 0.327 9 H C 0.524 175.848 175.328 -0.006 0.000 1.099 9 H CA -0.209 55.836 56.048 -0.006 0.000 1.323 9 H CB 1.780 31.538 29.762 -0.006 0.000 1.450 9 H HN 0.187 nan 8.280 nan 0.000 0.502 10 E N 1.430 121.708 120.200 0.129 0.000 2.276 10 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 10 E C 0.673 177.310 176.600 0.061 0.000 0.983 10 E CA 0.108 56.549 56.400 0.067 0.000 0.861 10 E CB 0.404 30.130 29.700 0.043 0.000 0.817 10 E HN 0.304 nan 8.360 nan 0.000 0.485 11 S N 1.494 117.237 115.700 0.071 0.000 2.505 11 S HA 0.114 4.583 4.470 -0.001 0.000 0.276 11 S C 1.222 175.827 174.600 0.009 0.000 1.274 11 S CA -0.376 57.839 58.200 0.026 0.000 1.053 11 S CB 0.572 63.772 63.200 0.001 0.000 0.919 11 S HN 0.195 nan 8.310 nan 0.000 0.490 12 L N 5.324 126.552 121.223 0.007 0.000 1.989 12 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 12 L C 2.124 178.983 176.870 -0.018 0.000 1.071 12 L CA 1.564 56.407 54.840 0.005 0.000 0.749 12 L CB -0.402 41.664 42.059 0.012 0.000 0.890 12 L HN 0.800 nan 8.230 nan 0.000 0.431 13 L N -0.316 120.891 121.223 -0.026 0.000 1.990 13 L HA -0.332 4.008 4.340 -0.001 0.000 0.213 13 L C 2.214 179.032 176.870 -0.086 0.000 1.072 13 L CA 1.792 56.606 54.840 -0.042 0.000 0.755 13 L CB -0.765 41.273 42.059 -0.035 0.000 0.889 13 L HN 0.335 nan 8.230 nan 0.000 0.432 14 D N -0.645 119.673 120.400 -0.137 0.000 2.182 14 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 14 D C 2.321 178.456 176.300 -0.275 0.000 0.986 14 D CA 1.008 54.822 54.000 -0.310 0.000 0.847 14 D CB -0.067 40.416 40.800 -0.529 0.000 0.942 14 D HN 0.413 nan 8.370 nan 0.000 0.467 15 Q N -0.503 119.232 119.800 -0.109 0.000 2.137 15 Q HA 0.060 4.400 4.340 -0.001 0.000 0.198 15 Q C 2.226 178.200 176.000 -0.044 0.000 0.960 15 Q CA 0.468 56.254 55.803 -0.029 0.000 0.847 15 Q CB 0.134 28.877 28.738 0.009 0.000 0.915 15 Q HN 0.303 nan 8.270 nan 0.000 0.448 16 L N 0.874 122.069 121.223 -0.048 0.000 2.240 16 L HA -0.012 4.328 4.340 -0.001 0.000 0.211 16 L C 1.254 178.098 176.870 -0.043 0.000 1.106 16 L CA -0.137 54.680 54.840 -0.039 0.000 0.793 16 L CB -0.213 41.833 42.059 -0.022 0.000 0.927 16 L HN 0.100 nan 8.230 nan 0.000 0.446 17 S N 0.435 116.100 115.700 -0.059 0.000 2.558 17 S HA 0.071 4.540 4.470 -0.001 0.000 0.288 17 S C 0.292 174.870 174.600 -0.037 0.000 1.318 17 S CA -0.182 57.986 58.200 -0.053 0.000 1.056 17 S CB 0.623 63.777 63.200 -0.076 0.000 0.853 17 S HN 0.262 nan 8.310 nan 0.000 0.505 18 L N 2.097 123.305 121.223 -0.026 0.000 3.202 18 L HA 0.296 4.636 4.340 -0.001 0.000 0.278 18 L C 0.286 177.157 176.870 0.002 0.000 1.268 18 L CA -0.319 54.513 54.840 -0.014 0.000 1.034 18 L CB 0.021 42.066 42.059 -0.022 0.000 1.407 18 L HN 0.648 nan 8.230 nan 0.000 0.581 19 K N 0.538 120.940 120.400 0.003 0.000 2.350 19 K HA 0.385 4.704 4.320 -0.001 0.000 0.279 19 K C 1.153 177.772 176.600 0.032 0.000 1.027 19 K CA 0.598 56.897 56.287 0.019 0.000 0.969 19 K CB 0.871 33.379 32.500 0.014 0.000 0.954 19 K HN 0.248 nan 8.250 nan 0.000 0.474 20 G N 2.069 110.897 108.800 0.046 0.000 2.159 20 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.256 20 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.256 20 G C -0.151 174.786 174.900 0.061 0.000 0.977 20 G CA 0.134 45.267 45.100 0.055 0.000 0.652 20 G HN 0.527 nan 8.290 nan 0.000 0.531 21 K N -0.742 119.691 120.400 0.054 0.000 2.350 21 K HA 0.765 5.085 4.320 -0.001 0.000 0.241 21 K C -0.614 176.016 176.600 0.049 0.000 0.994 21 K CA -0.878 55.440 56.287 0.052 0.000 0.839 21 K CB 2.890 35.408 32.500 0.030 0.000 1.244 21 K HN 0.063 nan 8.250 nan 0.000 0.443 22 V N 1.435 121.372 119.914 0.040 0.000 2.656 22 V HA 0.473 4.592 4.120 -0.001 0.000 0.307 22 V C -1.041 175.017 176.094 -0.059 0.000 1.051 22 V CA -0.891 61.390 62.300 -0.032 0.000 0.893 22 V CB 1.849 33.650 31.823 -0.037 0.000 0.999 22 V HN 0.518 nan 8.190 nan 0.000 0.426 23 V N 5.278 125.107 119.914 -0.141 0.000 2.789 23 V HA 0.829 4.949 4.120 -0.001 0.000 0.311 23 V C -1.203 174.742 176.094 -0.249 0.000 1.073 23 V CA -0.472 61.750 62.300 -0.130 0.000 0.921 23 V CB 2.351 34.118 31.823 -0.094 0.000 1.009 23 V HN 0.847 nan 8.190 nan 0.000 0.426 24 V N 6.954 126.684 119.914 -0.306 0.000 2.604 24 V HA 0.809 4.928 4.120 -0.001 0.000 0.305 24 V C -1.142 174.611 176.094 -0.568 0.000 1.043 24 V CA -0.164 61.869 62.300 -0.444 0.000 0.888 24 V CB 2.077 33.608 31.823 -0.487 0.000 0.995 24 V HN 0.815 nan 8.190 nan 0.000 0.429 25 V N 6.262 125.929 119.914 -0.411 0.000 2.448 25 V HA 0.358 4.477 4.120 -0.001 0.000 0.295 25 V C 1.362 177.291 176.094 -0.275 0.000 1.025 25 V CA 0.331 62.414 62.300 -0.361 0.000 0.859 25 V CB 1.288 32.957 31.823 -0.257 0.000 0.988 25 V HN 1.099 nan 8.190 nan 0.000 0.431 26 T N 1.582 115.987 114.554 -0.248 0.000 2.622 26 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 26 T C 1.113 175.794 174.700 -0.032 0.000 1.047 26 T CA 1.274 63.317 62.100 -0.096 0.000 1.159 26 T CB -0.246 68.629 68.868 0.011 0.000 0.863 26 T HN 0.916 nan 8.240 nan 0.000 0.422 27 G N 0.643 109.432 108.800 -0.019 0.000 4.373 27 G HA2 0.631 4.590 3.960 -0.001 0.000 0.337 27 G HA3 0.631 4.590 3.960 -0.001 0.000 0.337 27 G C -0.082 174.831 174.900 0.022 0.000 1.442 27 G CA -0.234 44.880 45.100 0.024 0.000 1.150 27 G HN 0.733 nan 8.290 nan 0.000 0.517 28 A N 1.558 124.393 122.820 0.025 0.000 3.232 28 A HA 0.541 4.860 4.320 -0.001 0.000 0.312 28 A C 1.362 178.982 177.584 0.060 0.000 1.185 28 A CA 0.130 52.180 52.037 0.022 0.000 1.011 28 A CB 0.077 19.070 19.000 -0.012 0.000 1.096 28 A HN 0.908 nan 8.150 nan 0.000 0.543 29 S N -0.587 115.156 115.700 0.073 0.000 2.539 29 S HA 0.382 4.851 4.470 -0.001 0.000 0.221 29 S C 0.892 175.519 174.600 0.045 0.000 0.987 29 S CA 0.389 58.633 58.200 0.074 0.000 0.929 29 S CB 0.153 63.418 63.200 0.108 0.000 0.832 29 S HN 0.764 nan 8.310 nan 0.000 0.492 30 G N 1.410 110.236 108.800 0.044 0.000 2.552 30 G HA2 0.582 4.541 3.960 -0.001 0.000 0.318 30 G HA3 0.582 4.541 3.960 -0.001 0.000 0.318 30 G C -2.341 172.580 174.900 0.035 0.000 1.240 30 G CA -1.726 43.397 45.100 0.038 0.000 1.002 30 G HN 0.121 nan 8.290 nan 0.000 0.493 31 P HA 0.174 nan 4.420 nan 0.000 0.222 31 P C 0.588 177.911 177.300 0.038 0.000 1.157 31 P CA 0.953 64.073 63.100 0.033 0.000 0.816 31 P CB 0.426 32.143 31.700 0.028 0.000 0.813 32 K N -0.574 119.851 120.400 0.041 0.000 3.012 32 K HA 0.344 4.663 4.320 -0.001 0.000 0.207 32 K C 0.417 177.048 176.600 0.051 0.000 1.130 32 K CA -0.258 56.056 56.287 0.046 0.000 1.021 32 K CB 1.257 33.784 32.500 0.046 0.000 0.736 32 K HN -0.003 nan 8.250 nan 0.000 0.448 33 G N 0.365 109.193 108.800 0.047 0.000 2.547 33 G HA2 0.201 4.160 3.960 -0.001 0.000 0.291 33 G HA3 0.201 4.160 3.960 -0.001 0.000 0.291 33 G C 0.951 175.883 174.900 0.053 0.000 1.211 33 G CA -0.555 44.576 45.100 0.052 0.000 0.950 33 G HN 0.033 nan 8.290 nan 0.000 0.504 34 M N 0.451 120.093 119.600 0.069 0.000 2.086 34 M HA -0.046 4.433 4.480 -0.001 0.000 0.261 34 M C 2.768 179.060 176.300 -0.012 0.000 1.067 34 M CA 1.965 57.325 55.300 0.099 0.000 1.116 34 M CB -0.531 32.167 32.600 0.163 0.000 1.348 34 M HN 0.630 nan 8.290 nan 0.000 0.407 35 G N 0.313 109.081 108.800 -0.054 0.000 2.418 35 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 35 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 35 G C 1.530 176.352 174.900 -0.131 0.000 1.158 35 G CA 0.530 45.539 45.100 -0.152 0.000 0.771 35 G HN 0.473 nan 8.290 nan 0.000 0.545 36 I N -0.181 120.359 120.570 -0.049 0.000 2.439 36 I HA -0.038 4.131 4.170 -0.001 0.000 0.251 36 I C 2.374 178.477 176.117 -0.024 0.000 1.139 36 I CA 0.967 62.254 61.300 -0.022 0.000 1.438 36 I CB 0.069 38.080 38.000 0.017 0.000 1.085 36 I HN 0.070 nan 8.210 nan 0.000 0.427 37 E N 0.914 121.103 120.200 -0.018 0.000 2.208 37 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 37 E C 2.145 178.721 176.600 -0.040 0.000 0.988 37 E CA 1.092 57.496 56.400 0.007 0.000 0.828 37 E CB -0.007 29.725 29.700 0.053 0.000 0.763 37 E HN 0.600 nan 8.360 nan 0.000 0.478 38 A N 1.176 123.897 122.820 -0.164 0.000 1.929 38 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 38 A C 2.367 179.833 177.584 -0.198 0.000 1.176 38 A CA 1.588 53.446 52.037 -0.299 0.000 0.628 38 A CB -0.366 18.105 19.000 -0.880 0.000 0.816 38 A HN 0.241 nan 8.150 nan 0.000 0.444 39 A N -0.176 122.540 122.820 -0.174 0.000 1.969 39 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 39 A C 2.231 179.739 177.584 -0.126 0.000 1.169 39 A CA 1.438 53.396 52.037 -0.132 0.000 0.635 39 A CB -0.365 18.582 19.000 -0.088 0.000 0.810 39 A HN 0.551 nan 8.150 nan 0.000 0.445 40 R N -0.872 119.570 120.500 -0.096 0.000 2.064 40 R HA -0.037 4.302 4.340 -0.001 0.000 0.228 40 R C 2.507 178.623 176.300 -0.308 0.000 1.144 40 R CA 1.149 57.155 56.100 -0.157 0.000 0.932 40 R CB -0.917 29.401 30.300 0.030 0.000 0.833 40 R HN 0.484 nan 8.270 nan 0.000 0.429 41 G N 0.824 109.535 108.800 -0.148 0.000 2.556 41 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.220 41 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.220 41 G C 1.527 176.332 174.900 -0.158 0.000 1.156 41 G CA 1.378 46.407 45.100 -0.118 0.000 0.766 41 G HN 0.384 nan 8.290 nan 0.000 0.583 42 C N 0.599 119.811 119.300 -0.147 0.000 2.453 42 C HA 0.214 4.673 4.460 -0.001 0.000 0.277 42 C C 3.545 178.421 174.990 -0.190 0.000 1.262 42 C CA 0.879 59.820 59.018 -0.129 0.000 1.718 42 C CB -1.070 26.607 27.740 -0.105 0.000 2.031 42 C HN 0.627 nan 8.230 nan 0.000 0.480 43 A N 0.353 122.997 122.820 -0.293 0.000 1.869 43 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 43 A C 2.083 179.409 177.584 -0.431 0.000 1.203 43 A CA 2.247 54.062 52.037 -0.369 0.000 0.638 43 A CB -0.990 17.661 19.000 -0.583 0.000 0.831 43 A HN 0.711 nan 8.150 nan 0.000 0.450 44 E N -1.250 118.523 120.200 -0.712 0.000 2.187 44 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 44 E C 1.559 178.085 176.600 -0.124 0.000 1.004 44 E CA 1.519 57.701 56.400 -0.363 0.000 0.813 44 E CB -0.133 29.418 29.700 -0.248 0.000 0.736 44 E HN 0.491 nan 8.360 nan 0.000 0.468 45 M N -1.025 118.500 119.600 -0.124 0.000 2.659 45 M HA 0.070 4.549 4.480 -0.001 0.000 0.243 45 M C 1.269 177.545 176.300 -0.040 0.000 1.111 45 M CA 1.107 56.370 55.300 -0.062 0.000 1.070 45 M CB 0.166 32.733 32.600 -0.056 0.000 1.525 45 M HN 0.294 nan 8.290 nan 0.000 0.517 46 G N 0.565 109.341 108.800 -0.040 0.000 2.140 46 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.211 46 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.211 46 G C 0.133 175.036 174.900 0.005 0.000 1.013 46 G CA 0.120 45.220 45.100 -0.000 0.000 0.705 46 G HN 0.754 nan 8.290 nan 0.000 0.508 47 A N -0.368 122.440 122.820 -0.020 0.000 2.282 47 A HA 0.965 5.284 4.320 -0.001 0.000 0.319 47 A C 0.646 178.241 177.584 0.018 0.000 1.121 47 A CA 0.432 52.464 52.037 -0.008 0.000 0.836 47 A CB 1.193 20.169 19.000 -0.041 0.000 1.146 47 A HN 2.045 nan 8.150 nan 0.000 0.494 48 A N 1.461 124.307 122.820 0.044 0.000 2.279 48 A HA 0.559 4.878 4.320 -0.001 0.000 0.306 48 A C -0.148 177.406 177.584 -0.049 0.000 1.300 48 A CA -0.332 51.771 52.037 0.110 0.000 0.925 48 A CB -0.286 18.882 19.000 0.279 0.000 1.152 48 A HN 0.883 nan 8.150 nan 0.000 0.544 49 V N 1.452 121.350 119.914 -0.026 0.000 2.644 49 V HA 0.695 4.814 4.120 -0.001 0.000 0.295 49 V C 0.601 176.606 176.094 -0.148 0.000 1.053 49 V CA -0.074 62.153 62.300 -0.120 0.000 0.987 49 V CB 1.548 33.334 31.823 -0.062 0.000 1.006 49 V HN 1.100 nan 8.190 nan 0.000 0.472 50 A N 5.488 128.163 122.820 -0.241 0.000 2.466 50 A HA 0.746 5.065 4.320 -0.001 0.000 0.291 50 A C -0.529 177.009 177.584 -0.077 0.000 1.234 50 A CA -0.500 51.456 52.037 -0.135 0.000 0.752 50 A CB 0.438 19.177 19.000 -0.435 0.000 1.153 50 A HN 0.903 nan 8.150 nan 0.000 0.458 51 I N 0.230 120.834 120.570 0.056 0.000 2.677 51 I HA 0.866 5.035 4.170 -0.001 0.000 0.305 51 I C 0.069 176.259 176.117 0.121 0.000 0.988 51 I CA -0.402 60.919 61.300 0.035 0.000 1.260 51 I CB 1.962 39.998 38.000 0.060 0.000 1.410 51 I HN 0.446 nan 8.210 nan 0.000 0.523 52 T N 1.705 116.296 114.554 0.062 0.000 2.926 52 T HA 0.698 5.047 4.350 -0.001 0.000 0.289 52 T C -0.965 173.796 174.700 0.101 0.000 1.054 52 T CA -0.675 61.450 62.100 0.040 0.000 1.015 52 T CB 1.594 70.434 68.868 -0.048 0.000 1.167 52 T HN 0.774 nan 8.240 nan 0.000 0.526 53 Y N -2.020 118.319 120.300 0.065 0.000 2.544 53 Y HA 0.804 5.353 4.550 -0.001 0.000 0.342 53 Y C 0.688 176.621 175.900 0.055 0.000 1.062 53 Y CA -1.449 56.682 58.100 0.051 0.000 1.023 53 Y CB 1.030 39.517 38.460 0.045 0.000 1.308 53 Y HN 0.714 nan 8.280 nan 0.000 0.457 54 A N 1.635 124.555 122.820 0.166 0.000 1.898 54 A HA 0.105 4.424 4.320 -0.001 0.000 0.214 54 A C 1.680 179.385 177.584 0.202 0.000 1.183 54 A CA 2.297 54.398 52.037 0.107 0.000 0.622 54 A CB -0.805 18.260 19.000 0.108 0.000 0.824 54 A HN 1.330 nan 8.150 nan 0.000 0.444 55 S N -3.390 112.518 115.700 0.347 0.000 2.490 55 S HA 0.146 4.615 4.470 -0.001 0.000 0.280 55 S C 0.551 175.279 174.600 0.213 0.000 1.048 55 S CA -0.399 57.989 58.200 0.314 0.000 1.263 55 S CB -0.082 63.211 63.200 0.155 0.000 1.053 55 S HN 0.213 nan 8.310 nan 0.000 0.538 56 R N 2.688 123.281 120.500 0.155 0.000 4.045 56 R HA 0.414 4.753 4.340 -0.001 0.000 0.174 56 R C 1.497 177.535 176.300 -0.436 0.000 1.805 56 R CA 0.575 56.641 56.100 -0.056 0.000 1.368 56 R CB -1.003 29.309 30.300 0.021 0.000 1.362 56 R HN 0.635 nan 8.270 nan 0.000 0.777 57 A N 2.064 124.417 122.820 -0.779 0.000 1.877 57 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 57 A C 2.117 179.376 177.584 -0.542 0.000 1.186 57 A CA 1.212 52.499 52.037 -1.250 0.000 0.620 57 A CB -0.123 18.426 19.000 -0.751 0.000 0.822 57 A HN 0.563 nan 8.150 nan 0.000 0.443 58 Q N -0.266 119.357 119.800 -0.295 0.000 2.124 58 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 58 Q C 1.923 177.848 176.000 -0.124 0.000 0.977 58 Q CA 2.029 57.735 55.803 -0.162 0.000 0.850 58 Q CB -1.255 27.422 28.738 -0.102 0.000 0.901 58 Q HN 0.471 nan 8.270 nan 0.000 0.429 59 G N 0.948 109.675 108.800 -0.123 0.000 2.403 59 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.216 59 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.216 59 G C 1.578 176.452 174.900 -0.045 0.000 1.154 59 G CA 0.935 45.999 45.100 -0.059 0.000 0.784 59 G HN 0.568 nan 8.290 nan 0.000 0.538 60 A N 0.234 123.001 122.820 -0.088 0.000 2.119 60 A HA 0.139 4.458 4.320 -0.001 0.000 0.217 60 A C 2.160 179.740 177.584 -0.006 0.000 1.153 60 A CA 1.339 53.375 52.037 -0.002 0.000 0.692 60 A CB -0.097 18.950 19.000 0.079 0.000 0.799 60 A HN 0.249 nan 8.150 nan 0.000 0.458 61 E N 0.157 120.319 120.200 -0.063 0.000 2.170 61 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 61 E C 1.677 178.268 176.600 -0.015 0.000 0.981 61 E CA 0.705 57.081 56.400 -0.040 0.000 0.830 61 E CB -0.127 29.530 29.700 -0.071 0.000 0.775 61 E HN 0.614 nan 8.360 nan 0.000 0.470 62 E N 0.745 120.935 120.200 -0.018 0.000 2.107 62 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 62 E C 1.687 178.294 176.600 0.013 0.000 0.982 62 E CA 0.550 56.947 56.400 -0.005 0.000 0.809 62 E CB -0.526 29.170 29.700 -0.008 0.000 0.756 62 E HN 0.401 nan 8.360 nan 0.000 0.459 63 N N 0.618 119.332 118.700 0.023 0.000 2.106 63 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 63 N C 2.004 177.550 175.510 0.060 0.000 1.029 63 N CA 1.183 54.260 53.050 0.045 0.000 0.848 63 N CB 0.008 38.525 38.487 0.050 0.000 1.007 63 N HN -0.076 nan 8.380 nan 0.000 0.423 64 V N 1.662 121.611 119.914 0.059 0.000 2.332 64 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 64 V C 2.326 178.455 176.094 0.059 0.000 1.055 64 V CA 1.583 63.927 62.300 0.074 0.000 1.038 64 V CB -0.496 31.369 31.823 0.070 0.000 0.651 64 V HN 0.245 nan 8.190 nan 0.000 0.450 65 K N 0.637 121.057 120.400 0.034 0.000 2.009 65 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 65 K C 2.088 178.698 176.600 0.016 0.000 1.049 65 K CA 1.976 58.274 56.287 0.018 0.000 0.929 65 K CB -0.415 32.088 32.500 0.004 0.000 0.714 65 K HN 0.377 nan 8.250 nan 0.000 0.440 66 E N 0.249 120.460 120.200 0.017 0.000 2.031 66 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 66 E C 1.902 178.509 176.600 0.012 0.000 0.994 66 E CA 1.486 57.885 56.400 -0.001 0.000 0.800 66 E CB -0.257 29.451 29.700 0.013 0.000 0.752 66 E HN 0.313 nan 8.360 nan 0.000 0.447 67 L N 0.380 121.666 121.223 0.105 0.000 2.129 67 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 67 L C 2.176 179.165 176.870 0.199 0.000 1.087 67 L CA 1.429 56.416 54.840 0.244 0.000 0.757 67 L CB -0.378 41.809 42.059 0.214 0.000 0.896 67 L HN 0.203 nan 8.230 nan 0.000 0.434 68 E N -0.419 119.840 120.200 0.097 0.000 2.230 68 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 68 E C 2.059 178.668 176.600 0.014 0.000 0.987 68 E CA 0.358 56.802 56.400 0.073 0.000 0.841 68 E CB 0.259 29.995 29.700 0.059 0.000 0.783 68 E HN 0.424 nan 8.360 nan 0.000 0.481 69 K N 0.221 120.601 120.400 -0.034 0.000 1.975 69 K HA -0.104 4.216 4.320 -0.001 0.000 0.210 69 K C 2.537 179.052 176.600 -0.142 0.000 1.041 69 K CA 1.843 58.086 56.287 -0.072 0.000 0.942 69 K CB -0.392 32.064 32.500 -0.075 0.000 0.729 69 K HN 0.120 nan 8.250 nan 0.000 0.439 70 T N -0.976 113.399 114.554 -0.298 0.000 2.788 70 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 70 T C 1.632 176.032 174.700 -0.501 0.000 1.044 70 T CA 1.185 62.991 62.100 -0.490 0.000 1.139 70 T CB -0.277 68.107 68.868 -0.807 0.000 0.867 70 T HN 0.181 nan 8.240 nan 0.000 0.454 71 Y N 1.099 121.410 120.300 0.018 0.000 2.449 71 Y HA 0.523 5.072 4.550 -0.001 0.000 0.254 71 Y C 1.986 177.900 175.900 0.023 0.000 1.140 71 Y CA -1.067 57.045 58.100 0.020 0.000 1.272 71 Y CB -0.506 37.967 38.460 0.022 0.000 1.114 71 Y HN 0.337 nan 8.280 nan 0.000 0.525 72 G N 1.901 110.756 108.800 0.093 0.000 2.390 72 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.299 72 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.299 72 G C -0.092 174.869 174.900 0.102 0.000 1.002 72 G CA 0.849 45.994 45.100 0.074 0.000 0.979 72 G HN 0.443 nan 8.290 nan 0.000 0.513 73 I N -3.959 116.695 120.570 0.140 0.000 2.910 73 I HA 0.736 4.905 4.170 -0.001 0.000 0.310 73 I C 0.220 176.419 176.117 0.136 0.000 1.043 73 I CA -2.410 58.970 61.300 0.133 0.000 1.053 73 I CB 1.433 39.517 38.000 0.140 0.000 1.242 73 I HN 0.005 nan 8.210 nan 0.000 0.452 74 K N 2.286 122.775 120.400 0.149 0.000 2.349 74 K HA 0.699 5.018 4.320 -0.001 0.000 0.288 74 K C -0.899 175.874 176.600 0.289 0.000 1.058 74 K CA -0.147 56.248 56.287 0.181 0.000 0.953 74 K CB 0.380 32.980 32.500 0.166 0.000 0.997 74 K HN 0.936 nan 8.250 nan 0.000 0.477 75 A N 4.360 127.333 122.820 0.256 0.000 2.455 75 A HA 0.525 4.844 4.320 -0.001 0.000 0.300 75 A C -1.509 176.248 177.584 0.287 0.000 1.040 75 A CA -0.822 51.391 52.037 0.293 0.000 0.697 75 A CB 1.460 20.570 19.000 0.183 0.000 1.265 75 A HN 0.693 nan 8.150 nan 0.000 0.407 76 K N 1.401 122.051 120.400 0.416 0.000 2.501 76 K HA 0.752 5.072 4.320 -0.001 0.000 0.252 76 K C -0.654 176.122 176.600 0.294 0.000 0.934 76 K CA -0.162 56.300 56.287 0.290 0.000 0.797 76 K CB 2.067 34.744 32.500 0.295 0.000 1.270 76 K HN 1.228 nan 8.250 nan 0.000 0.431 77 A N 2.854 125.745 122.820 0.118 0.000 2.304 77 A HA 0.696 5.015 4.320 -0.001 0.000 0.301 77 A C -1.470 176.168 177.584 0.089 0.000 1.132 77 A CA -0.289 51.884 52.037 0.226 0.000 0.819 77 A CB 0.259 19.402 19.000 0.239 0.000 1.094 77 A HN 0.609 nan 8.150 nan 0.000 0.492 78 Y N -0.241 120.130 120.300 0.118 0.000 2.553 78 Y HA 0.518 5.067 4.550 -0.001 0.000 0.347 78 Y C 0.083 175.675 175.900 -0.513 0.000 1.019 78 Y CA -0.881 57.187 58.100 -0.053 0.000 1.032 78 Y CB 2.087 40.521 38.460 -0.044 0.000 1.284 78 Y HN 0.710 nan 8.280 nan 0.000 0.466 79 K N 1.559 121.677 120.400 -0.471 0.000 2.183 79 K HA 0.701 5.020 4.320 -0.001 0.000 0.274 79 K C -1.508 174.897 176.600 -0.324 0.000 1.009 79 K CA -0.258 55.527 56.287 -0.836 0.000 0.888 79 K CB 0.820 33.025 32.500 -0.493 0.000 1.078 79 K HN 0.758 nan 8.250 nan 0.000 0.459 80 C N 4.446 123.579 119.300 -0.280 0.000 2.752 80 C HA 0.319 4.778 4.460 -0.001 0.000 0.360 80 C C -1.695 173.261 174.990 -0.057 0.000 1.081 80 C CA -0.515 58.432 59.018 -0.118 0.000 1.272 80 C CB 1.317 29.012 27.740 -0.076 0.000 1.754 80 C HN 0.951 nan 8.230 nan 0.000 0.483 81 Q N 4.176 123.965 119.800 -0.018 0.000 2.431 81 Q HA 0.259 4.598 4.340 -0.001 0.000 0.249 81 Q C 1.200 177.232 176.000 0.054 0.000 1.025 81 Q CA -0.396 55.425 55.803 0.030 0.000 0.835 81 Q CB 1.898 30.661 28.738 0.042 0.000 1.207 81 Q HN 0.866 nan 8.270 nan 0.000 0.490 82 V N 0.022 119.980 119.914 0.074 0.000 2.453 82 V HA -0.296 3.824 4.120 -0.001 0.000 0.252 82 V C 1.521 177.745 176.094 0.217 0.000 1.068 82 V CA 2.271 64.642 62.300 0.119 0.000 1.070 82 V CB -0.488 31.394 31.823 0.098 0.000 0.664 82 V HN 0.849 nan 8.190 nan 0.000 0.461 83 D N 0.949 121.453 120.400 0.173 0.000 2.392 83 D HA -0.070 4.569 4.640 -0.001 0.000 0.228 83 D C 1.153 177.627 176.300 0.290 0.000 1.003 83 D CA 0.981 55.120 54.000 0.230 0.000 0.917 83 D CB 0.033 40.924 40.800 0.152 0.000 0.890 83 D HN 0.611 nan 8.370 nan 0.000 0.532 84 S N -0.547 115.257 115.700 0.173 0.000 2.433 84 S HA 0.180 4.650 4.470 -0.001 0.000 0.310 84 S C 0.192 174.669 174.600 -0.205 0.000 1.097 84 S CA -0.843 57.368 58.200 0.019 0.000 1.103 84 S CB 0.867 64.065 63.200 -0.003 0.000 0.992 84 S HN 0.160 nan 8.310 nan 0.000 0.469 85 Y N 4.576 124.488 120.300 -0.648 0.000 2.242 85 Y HA 0.030 4.580 4.550 -0.001 0.000 0.291 85 Y C 2.074 177.770 175.900 -0.339 0.000 1.137 85 Y CA 1.780 59.382 58.100 -0.830 0.000 1.181 85 Y CB -0.092 37.881 38.460 -0.812 0.000 0.989 85 Y HN 0.735 nan 8.280 nan 0.000 0.527 86 E N -0.354 119.661 120.200 -0.308 0.000 2.097 86 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 86 E C 2.394 178.825 176.600 -0.282 0.000 1.000 86 E CA 1.431 57.666 56.400 -0.275 0.000 0.804 86 E CB -0.519 29.113 29.700 -0.114 0.000 0.740 86 E HN 0.411 nan 8.360 nan 0.000 0.454 87 S N -0.649 114.922 115.700 -0.214 0.000 2.447 87 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 87 S C 2.012 176.496 174.600 -0.193 0.000 1.006 87 S CA 0.958 59.064 58.200 -0.157 0.000 0.957 87 S CB -0.083 63.065 63.200 -0.087 0.000 0.773 87 S HN 0.309 nan 8.310 nan 0.000 0.507 88 C N 0.617 119.737 119.300 -0.300 0.000 2.527 88 C HA 0.237 4.696 4.460 -0.001 0.000 0.280 88 C C 2.477 177.240 174.990 -0.378 0.000 1.353 88 C CA 0.145 58.994 59.018 -0.282 0.000 1.749 88 C CB -0.964 26.630 27.740 -0.244 0.000 2.088 88 C HN 0.724 nan 8.230 nan 0.000 0.508 89 E N 1.645 121.500 120.200 -0.575 0.000 2.051 89 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 89 E C 2.110 178.539 176.600 -0.284 0.000 0.991 89 E CA 1.117 57.221 56.400 -0.493 0.000 0.799 89 E CB -0.133 29.211 29.700 -0.594 0.000 0.748 89 E HN 0.576 nan 8.360 nan 0.000 0.449 90 K N 0.525 120.785 120.400 -0.234 0.000 2.365 90 K HA -0.068 4.251 4.320 -0.001 0.000 0.199 90 K C 2.197 178.726 176.600 -0.119 0.000 1.045 90 K CA 0.232 56.433 56.287 -0.143 0.000 0.962 90 K CB 0.017 32.456 32.500 -0.102 0.000 0.759 90 K HN 0.200 nan 8.250 nan 0.000 0.469 91 L N 0.415 121.548 121.223 -0.150 0.000 1.988 91 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 91 L C 2.039 178.789 176.870 -0.200 0.000 1.071 91 L CA 1.151 55.898 54.840 -0.154 0.000 0.744 91 L CB -0.262 41.729 42.059 -0.114 0.000 0.893 91 L HN 0.012 nan 8.230 nan 0.000 0.433 92 V N 0.345 120.149 119.914 -0.183 0.000 2.233 92 V HA -0.379 3.740 4.120 -0.001 0.000 0.247 92 V C 2.541 178.512 176.094 -0.204 0.000 1.050 92 V CA 2.351 64.532 62.300 -0.197 0.000 1.010 92 V CB -0.768 30.919 31.823 -0.226 0.000 0.637 92 V HN 0.499 nan 8.190 nan 0.000 0.444 93 K N -0.021 120.272 120.400 -0.178 0.000 2.032 93 K HA -0.317 4.002 4.320 -0.001 0.000 0.218 93 K C 1.862 178.410 176.600 -0.087 0.000 1.054 93 K CA 2.587 58.792 56.287 -0.138 0.000 0.941 93 K CB -0.418 32.015 32.500 -0.111 0.000 0.720 93 K HN 0.506 nan 8.250 nan 0.000 0.449 94 D N 0.076 120.446 120.400 -0.050 0.000 2.108 94 D HA -0.175 4.464 4.640 -0.001 0.000 0.190 94 D C 1.985 178.331 176.300 0.076 0.000 0.995 94 D CA 1.663 55.699 54.000 0.060 0.000 0.834 94 D CB -0.509 40.403 40.800 0.186 0.000 0.967 94 D HN 0.069 nan 8.370 nan 0.000 0.446 95 V N 0.596 120.441 119.914 -0.115 0.000 2.282 95 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 95 V C 2.611 178.786 176.094 0.135 0.000 1.057 95 V CA 1.332 63.621 62.300 -0.018 0.000 1.032 95 V CB -0.641 31.013 31.823 -0.282 0.000 0.645 95 V HN 0.090 nan 8.190 nan 0.000 0.447 96 V N 0.125 120.015 119.914 -0.040 0.000 2.469 96 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 96 V C 2.581 178.689 176.094 0.023 0.000 1.064 96 V CA 2.034 64.293 62.300 -0.069 0.000 1.066 96 V CB -1.160 30.503 31.823 -0.268 0.000 0.667 96 V HN 0.586 nan 8.190 nan 0.000 0.461 97 A N -0.075 122.766 122.820 0.034 0.000 1.840 97 A HA -0.173 4.146 4.320 -0.001 0.000 0.214 97 A C 2.034 179.643 177.584 0.041 0.000 1.198 97 A CA 1.652 53.709 52.037 0.034 0.000 0.608 97 A CB -0.567 18.450 19.000 0.029 0.000 0.839 97 A HN 0.509 nan 8.150 nan 0.000 0.443 98 D N -1.010 119.434 120.400 0.075 0.000 2.178 98 D HA -0.059 4.580 4.640 -0.001 0.000 0.202 98 D C 1.000 177.133 176.300 -0.278 0.000 0.974 98 D CA 1.144 55.091 54.000 -0.088 0.000 0.841 98 D CB -0.198 40.564 40.800 -0.064 0.000 0.953 98 D HN 0.542 nan 8.370 nan 0.000 0.478 99 F N -1.006 118.979 119.950 0.059 0.000 2.682 99 F HA 0.294 4.820 4.527 -0.001 0.000 0.308 99 F C 2.006 177.834 175.800 0.046 0.000 1.093 99 F CA 0.157 58.190 58.000 0.054 0.000 1.244 99 F CB 0.847 39.881 39.000 0.057 0.000 1.052 99 F HN -0.000 nan 8.300 nan 0.000 0.573 100 G N 0.740 109.643 108.800 0.172 0.000 2.377 100 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.250 100 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.250 100 G C 0.258 175.243 174.900 0.141 0.000 1.039 100 G CA 0.708 45.880 45.100 0.119 0.000 0.625 100 G HN 0.497 nan 8.290 nan 0.000 0.526 101 Q N -1.368 118.549 119.800 0.196 0.000 2.687 101 Q HA 0.728 5.067 4.340 -0.001 0.000 0.295 101 Q C -1.985 174.179 176.000 0.272 0.000 0.920 101 Q CA -1.177 54.789 55.803 0.272 0.000 0.766 101 Q CB 1.215 30.107 28.738 0.256 0.000 1.467 101 Q HN 0.458 nan 8.270 nan 0.000 0.415 102 I N 1.549 122.396 120.570 0.462 0.000 2.478 102 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 102 I C -0.328 176.044 176.117 0.424 0.000 1.042 102 I CA -0.225 61.285 61.300 0.349 0.000 1.067 102 I CB 1.887 40.104 38.000 0.362 0.000 1.233 102 I HN 0.714 nan 8.210 nan 0.000 0.431 103 D N 4.028 124.582 120.400 0.256 0.000 2.379 103 D HA 0.336 4.975 4.640 -0.001 0.000 0.218 103 D C 0.350 176.711 176.300 0.102 0.000 1.006 103 D CA 0.553 54.637 54.000 0.140 0.000 0.893 103 D CB 0.978 41.812 40.800 0.058 0.000 1.019 103 D HN 0.501 nan 8.370 nan 0.000 0.503 104 A N 0.431 123.373 122.820 0.203 0.000 2.422 104 A HA 0.562 4.881 4.320 -0.001 0.000 0.302 104 A C -1.791 175.983 177.584 0.317 0.000 1.041 104 A CA -0.544 51.628 52.037 0.225 0.000 0.708 104 A CB 1.576 20.634 19.000 0.097 0.000 1.257 104 A HN 0.041 nan 8.150 nan 0.000 0.414 105 F N 2.080 122.210 119.950 0.300 0.000 2.507 105 F HA 0.753 5.279 4.527 -0.001 0.000 0.325 105 F C -0.812 175.077 175.800 0.147 0.000 1.116 105 F CA -0.713 57.404 58.000 0.195 0.000 0.930 105 F CB 1.525 40.650 39.000 0.209 0.000 1.146 105 F HN 0.424 nan 8.300 nan 0.000 0.447 106 I N 6.141 126.540 120.570 -0.285 0.000 2.420 106 I HA 0.475 4.644 4.170 -0.001 0.000 0.282 106 I C -0.426 175.628 176.117 -0.106 0.000 1.019 106 I CA -0.643 60.623 61.300 -0.056 0.000 1.130 106 I CB 1.390 39.306 38.000 -0.139 0.000 1.262 106 I HN 0.681 nan 8.210 nan 0.000 0.454 107 A N 4.611 127.566 122.820 0.226 0.000 2.310 107 A HA 0.640 4.959 4.320 -0.001 0.000 0.299 107 A C -0.032 177.637 177.584 0.142 0.000 1.147 107 A CA -0.328 51.869 52.037 0.265 0.000 0.818 107 A CB 0.655 19.876 19.000 0.367 0.000 1.096 107 A HN 0.685 nan 8.150 nan 0.000 0.495 108 N N 0.807 119.566 118.700 0.099 0.000 2.697 108 N HA 0.349 5.088 4.740 -0.001 0.000 0.253 108 N C -0.823 174.724 175.510 0.062 0.000 1.604 108 N CA 0.176 53.274 53.050 0.080 0.000 0.772 108 N CB 0.874 39.400 38.487 0.066 0.000 1.267 108 N HN 0.742 nan 8.380 nan 0.000 0.510 109 A N 0.457 123.304 122.820 0.045 0.000 2.376 109 A HA 0.611 4.930 4.320 -0.001 0.000 0.298 109 A C 0.970 178.562 177.584 0.013 0.000 1.271 109 A CA 0.006 52.057 52.037 0.024 0.000 0.926 109 A CB -0.203 18.795 19.000 -0.003 0.000 1.141 109 A HN 0.488 nan 8.150 nan 0.000 0.539 110 G N 2.022 110.855 108.800 0.056 0.000 4.828 110 G HA2 0.503 4.463 3.960 -0.001 0.000 0.294 110 G HA3 0.503 4.463 3.960 -0.001 0.000 0.294 110 G C 0.380 175.381 174.900 0.168 0.000 1.288 110 G CA 0.498 45.674 45.100 0.127 0.000 0.987 110 G HN 1.144 nan 8.290 nan 0.000 0.587 111 A N 0.951 123.831 122.820 0.099 0.000 2.466 111 A HA 0.624 4.944 4.320 -0.001 0.000 0.238 111 A C 1.077 178.757 177.584 0.159 0.000 1.074 111 A CA 0.609 52.696 52.037 0.083 0.000 0.774 111 A CB 0.215 19.196 19.000 -0.032 0.000 1.015 111 A HN 0.786 nan 8.150 nan 0.000 0.498 112 T N -1.712 112.885 114.554 0.071 0.000 2.923 112 T HA 0.680 5.029 4.350 -0.001 0.000 0.281 112 T C 0.818 175.535 174.700 0.029 0.000 0.995 112 T CA -0.099 61.978 62.100 -0.038 0.000 0.985 112 T CB 1.627 70.415 68.868 -0.134 0.000 1.114 112 T HN 1.129 nan 8.240 nan 0.000 0.548 113 A N 0.524 123.337 122.820 -0.013 0.000 1.938 113 A HA 0.342 4.661 4.320 -0.001 0.000 0.207 113 A C 1.389 179.005 177.584 0.053 0.000 1.292 113 A CA 1.341 53.408 52.037 0.050 0.000 0.700 113 A CB -0.618 18.425 19.000 0.072 0.000 0.947 113 A HN 1.383 nan 8.150 nan 0.000 0.476 114 D N -1.235 119.183 120.400 0.031 0.000 2.911 114 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 114 D C 0.112 176.449 176.300 0.061 0.000 1.041 114 D CA 1.940 55.969 54.000 0.048 0.000 1.013 114 D CB -1.951 38.880 40.800 0.050 0.000 1.093 114 D HN 1.474 nan 8.370 nan 0.000 0.431 115 S N -1.931 113.813 115.700 0.074 0.000 2.611 115 S HA 0.732 5.201 4.470 -0.001 0.000 0.268 115 S C 0.382 175.046 174.600 0.106 0.000 1.156 115 S CA -0.385 57.864 58.200 0.082 0.000 0.817 115 S CB 1.508 64.755 63.200 0.077 0.000 1.122 115 S HN 0.971 nan 8.310 nan 0.000 0.466 116 G N 0.191 109.054 108.800 0.105 0.000 2.543 116 G HA2 0.524 4.484 3.960 -0.001 0.000 0.290 116 G HA3 0.524 4.484 3.960 -0.001 0.000 0.290 116 G C 0.479 175.463 174.900 0.140 0.000 1.310 116 G CA -0.683 44.492 45.100 0.125 0.000 1.025 116 G HN 0.597 nan 8.290 nan 0.000 0.502 117 I N -0.680 119.978 120.570 0.147 0.000 2.394 117 I HA -0.030 4.139 4.170 -0.001 0.000 0.251 117 I C 2.469 178.627 176.117 0.068 0.000 1.136 117 I CA 0.645 62.023 61.300 0.129 0.000 1.425 117 I CB -0.182 37.872 38.000 0.090 0.000 1.079 117 I HN 0.209 nan 8.210 nan 0.000 0.425 118 L N -0.333 120.924 121.223 0.057 0.000 2.102 118 L HA -0.084 4.255 4.340 -0.001 0.000 0.202 118 L C 1.938 178.834 176.870 0.042 0.000 1.076 118 L CA 1.607 56.469 54.840 0.037 0.000 0.761 118 L CB -0.974 41.104 42.059 0.032 0.000 0.921 118 L HN 0.183 nan 8.230 nan 0.000 0.444 119 D N -0.423 120.008 120.400 0.053 0.000 2.277 119 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 119 D C 1.202 177.538 176.300 0.060 0.000 0.962 119 D CA 0.677 54.706 54.000 0.050 0.000 0.865 119 D CB -0.083 40.747 40.800 0.050 0.000 0.939 119 D HN 0.273 nan 8.370 nan 0.000 0.510 120 G N 0.369 109.218 108.800 0.081 0.000 2.539 120 G HA2 0.347 4.306 3.960 -0.001 0.000 0.258 120 G HA3 0.347 4.306 3.960 -0.001 0.000 0.258 120 G C 0.267 175.222 174.900 0.092 0.000 1.202 120 G CA -0.247 44.913 45.100 0.100 0.000 0.851 120 G HN 0.172 nan 8.290 nan 0.000 0.556 121 S N -0.430 115.329 115.700 0.099 0.000 2.693 121 S HA 0.290 4.759 4.470 -0.001 0.000 0.276 121 S C 1.330 176.002 174.600 0.120 0.000 1.192 121 S CA -0.448 57.803 58.200 0.086 0.000 0.994 121 S CB 1.594 64.838 63.200 0.073 0.000 1.012 121 S HN 0.333 nan 8.310 nan 0.000 0.550 122 V N 1.486 121.454 119.914 0.091 0.000 2.343 122 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 122 V C 2.692 178.893 176.094 0.178 0.000 1.051 122 V CA 2.182 64.547 62.300 0.109 0.000 1.036 122 V CB -1.164 30.689 31.823 0.051 0.000 0.654 122 V HN 0.931 nan 8.190 nan 0.000 0.451 123 E N 0.137 120.418 120.200 0.135 0.000 2.118 123 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 123 E C 2.310 179.018 176.600 0.179 0.000 0.992 123 E CA 1.301 57.785 56.400 0.139 0.000 0.804 123 E CB -0.301 29.450 29.700 0.086 0.000 0.741 123 E HN 0.622 nan 8.360 nan 0.000 0.458 124 A N 1.771 124.697 122.820 0.178 0.000 1.902 124 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 124 A C 1.905 179.627 177.584 0.230 0.000 1.181 124 A CA 1.083 53.236 52.037 0.193 0.000 0.623 124 A CB -0.908 18.189 19.000 0.161 0.000 0.818 124 A HN 0.566 nan 8.150 nan 0.000 0.443 125 W N 1.413 122.760 121.300 0.079 0.000 2.353 125 W HA -0.195 4.464 4.660 -0.001 0.000 0.319 125 W C 1.605 178.163 176.519 0.064 0.000 1.207 125 W CA 1.983 59.366 57.345 0.063 0.000 1.291 125 W CB -0.741 28.745 29.460 0.043 0.000 1.159 125 W HN 0.386 nan 8.180 nan 0.000 0.478 126 N N 0.165 119.074 118.700 0.348 0.000 2.060 126 N HA -0.279 4.460 4.740 -0.001 0.000 0.195 126 N C 1.563 177.132 175.510 0.097 0.000 1.028 126 N CA 2.341 55.522 53.050 0.217 0.000 0.861 126 N CB -1.389 37.231 38.487 0.223 0.000 1.029 126 N HN 0.341 nan 8.380 nan 0.000 0.428 127 H N 0.582 119.673 119.070 0.035 0.000 2.319 127 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 127 H C 1.905 177.215 175.328 -0.030 0.000 1.092 127 H CA 1.588 57.645 56.048 0.016 0.000 1.302 127 H CB -0.402 29.382 29.762 0.036 0.000 1.373 127 H HN -0.022 nan 8.280 nan 0.000 0.497 128 V N -0.380 119.409 119.914 -0.207 0.000 2.343 128 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 128 V C 2.670 178.571 176.094 -0.322 0.000 1.051 128 V CA 1.552 63.680 62.300 -0.286 0.000 1.036 128 V CB -0.601 31.110 31.823 -0.187 0.000 0.654 128 V HN 0.324 nan 8.190 nan 0.000 0.451 129 V N -0.331 119.355 119.914 -0.379 0.000 2.307 129 V HA -0.279 3.841 4.120 -0.001 0.000 0.245 129 V C 2.465 178.434 176.094 -0.208 0.000 1.045 129 V CA 2.144 64.235 62.300 -0.348 0.000 1.024 129 V CB -0.682 30.907 31.823 -0.391 0.000 0.651 129 V HN 0.553 nan 8.190 nan 0.000 0.449 130 Q N 0.096 119.811 119.800 -0.143 0.000 2.096 130 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 130 Q C 1.977 177.925 176.000 -0.087 0.000 0.982 130 Q CA 2.243 58.005 55.803 -0.068 0.000 0.850 130 Q CB -0.447 28.305 28.738 0.023 0.000 0.901 130 Q HN 0.460 nan 8.270 nan 0.000 0.422 131 V N 0.331 120.154 119.914 -0.152 0.000 2.379 131 V HA -0.123 3.997 4.120 -0.001 0.000 0.243 131 V C 1.504 177.526 176.094 -0.120 0.000 1.035 131 V CA 1.815 64.040 62.300 -0.125 0.000 1.035 131 V CB -0.399 31.299 31.823 -0.207 0.000 0.673 131 V HN 0.315 nan 8.190 nan 0.000 0.457 132 D N -0.282 120.015 120.400 -0.172 0.000 2.123 132 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 132 D C 1.746 177.944 176.300 -0.170 0.000 0.976 132 D CA 1.073 54.968 54.000 -0.176 0.000 0.831 132 D CB 0.065 40.710 40.800 -0.258 0.000 0.974 132 D HN 0.325 nan 8.370 nan 0.000 0.469 133 L N 0.366 121.480 121.223 -0.181 0.000 2.265 133 L HA 0.150 4.490 4.340 -0.001 0.000 0.195 133 L C 1.376 178.176 176.870 -0.117 0.000 1.083 133 L CA 1.158 55.906 54.840 -0.154 0.000 0.798 133 L CB -0.550 41.405 42.059 -0.174 0.000 0.989 133 L HN -0.199 nan 8.230 nan 0.000 0.472 134 N N 0.478 119.092 118.700 -0.143 0.000 2.244 134 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 134 N C 1.754 177.053 175.510 -0.351 0.000 1.016 134 N CA 1.270 54.206 53.050 -0.189 0.000 0.866 134 N CB -0.801 37.578 38.487 -0.181 0.000 0.980 134 N HN 0.531 nan 8.380 nan 0.000 0.430 135 G N 0.246 108.932 108.800 -0.189 0.000 2.446 135 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 135 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 135 G C 1.564 176.446 174.900 -0.029 0.000 1.168 135 G CA 1.496 46.553 45.100 -0.071 0.000 0.771 135 G HN 0.278 nan 8.290 nan 0.000 0.551 136 T N 0.875 115.411 114.554 -0.031 0.000 2.788 136 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 136 T C 1.917 176.627 174.700 0.018 0.000 1.044 136 T CA 1.158 63.261 62.100 0.004 0.000 1.139 136 T CB -0.266 68.590 68.868 -0.019 0.000 0.867 136 T HN 0.308 nan 8.240 nan 0.000 0.454 137 F N 2.328 122.198 119.950 -0.135 0.000 2.134 137 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 137 F C 2.273 178.098 175.800 0.041 0.000 1.097 137 F CA 1.335 59.275 58.000 -0.099 0.000 1.264 137 F CB -0.625 38.277 39.000 -0.164 0.000 1.001 137 F HN 0.177 nan 8.300 nan 0.000 0.479 138 H N -0.165 118.735 119.070 -0.284 0.000 2.289 138 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 138 H C 2.676 177.874 175.328 -0.217 0.000 1.091 138 H CA 1.766 57.678 56.048 -0.226 0.000 1.274 138 H CB -1.308 28.487 29.762 0.055 0.000 1.364 138 H HN 0.374 nan 8.280 nan 0.000 0.490 139 C N 0.793 120.048 119.300 -0.075 0.000 2.413 139 C HA -0.128 4.331 4.460 -0.001 0.000 0.276 139 C C 3.150 177.873 174.990 -0.445 0.000 1.236 139 C CA 1.037 59.857 59.018 -0.330 0.000 1.735 139 C CB -1.204 26.411 27.740 -0.207 0.000 2.031 139 C HN 0.667 nan 8.230 nan 0.000 0.474 140 A N 0.336 123.029 122.820 -0.211 0.000 1.883 140 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 140 A C 2.211 179.854 177.584 0.099 0.000 1.186 140 A CA 2.229 54.259 52.037 -0.011 0.000 0.624 140 A CB -0.599 18.401 19.000 -0.000 0.000 0.822 140 A HN 0.718 nan 8.150 nan 0.000 0.444 141 K N -0.492 119.852 120.400 -0.092 0.000 2.031 141 K HA 0.005 4.325 4.320 -0.001 0.000 0.205 141 K C 2.166 178.753 176.600 -0.022 0.000 1.049 141 K CA 1.148 57.376 56.287 -0.098 0.000 0.939 141 K CB -0.349 31.931 32.500 -0.367 0.000 0.717 141 K HN 0.321 nan 8.250 nan 0.000 0.438 142 A N 0.626 123.443 122.820 -0.005 0.000 1.902 142 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 142 A C 2.105 179.574 177.584 -0.191 0.000 1.181 142 A CA 1.757 53.750 52.037 -0.073 0.000 0.623 142 A CB -0.401 18.427 19.000 -0.285 0.000 0.818 142 A HN 0.200 nan 8.150 nan 0.000 0.443 143 V N -0.591 119.094 119.914 -0.382 0.000 2.878 143 V HA 0.022 4.141 4.120 -0.001 0.000 0.250 143 V C 2.679 178.359 176.094 -0.691 0.000 1.075 143 V CA 0.984 62.948 62.300 -0.560 0.000 1.096 143 V CB -1.098 30.239 31.823 -0.811 0.000 0.724 143 V HN 0.565 nan 8.190 nan 0.000 0.467 144 G N 0.137 108.638 108.800 -0.498 0.000 2.491 144 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 144 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 144 G C 1.369 175.843 174.900 -0.711 0.000 1.180 144 G CA 1.250 45.862 45.100 -0.814 0.000 0.774 144 G HN 0.543 nan 8.290 nan 0.000 0.562 145 H N -0.211 118.645 119.070 -0.357 0.000 2.357 145 H HA -0.177 4.378 4.556 -0.001 0.000 0.296 145 H C 2.330 177.497 175.328 -0.267 0.000 1.108 145 H CA 1.908 57.785 56.048 -0.283 0.000 1.273 145 H CB -0.548 29.118 29.762 -0.160 0.000 1.367 145 H HN 0.557 nan 8.280 nan 0.000 0.498 146 H N 0.439 119.369 119.070 -0.232 0.000 2.353 146 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 146 H C 1.937 177.194 175.328 -0.117 0.000 1.090 146 H CA 1.345 57.277 56.048 -0.194 0.000 1.327 146 H CB -0.419 29.205 29.762 -0.231 0.000 1.383 146 H HN 0.061 nan 8.280 nan 0.000 0.508 147 F N 1.270 121.003 119.950 -0.363 0.000 2.134 147 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 147 F C 2.599 178.102 175.800 -0.495 0.000 1.097 147 F CA 1.506 59.286 58.000 -0.367 0.000 1.264 147 F CB -0.875 38.024 39.000 -0.168 0.000 1.001 147 F HN 0.235 nan 8.300 nan 0.000 0.479 148 K N 0.607 120.540 120.400 -0.779 0.000 2.280 148 K HA -0.204 4.115 4.320 -0.001 0.000 0.202 148 K C 1.958 178.200 176.600 -0.596 0.000 1.047 148 K CA 1.257 56.696 56.287 -1.413 0.000 0.942 148 K CB -0.136 31.390 32.500 -1.623 0.000 0.739 148 K HN 0.334 nan 8.250 nan 0.000 0.457 149 E N 0.208 120.195 120.200 -0.355 0.000 2.285 149 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 149 E C 1.195 177.711 176.600 -0.141 0.000 0.997 149 E CA 0.540 56.826 56.400 -0.189 0.000 0.845 149 E CB 0.330 29.982 29.700 -0.081 0.000 0.782 149 E HN 0.262 nan 8.360 nan 0.000 0.491 150 R N -1.276 119.126 120.500 -0.164 0.000 2.437 150 R HA 0.184 4.523 4.340 -0.001 0.000 0.257 150 R C 0.944 177.207 176.300 -0.062 0.000 0.927 150 R CA 0.456 56.496 56.100 -0.101 0.000 1.078 150 R CB 1.078 31.303 30.300 -0.125 0.000 1.161 150 R HN 0.167 nan 8.270 nan 0.000 0.529 151 G N 2.298 111.062 108.800 -0.061 0.000 2.225 151 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 151 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 151 G C 0.109 175.046 174.900 0.061 0.000 1.024 151 G CA 1.130 46.255 45.100 0.042 0.000 0.784 151 G HN 0.490 nan 8.290 nan 0.000 0.507 152 T N -2.926 111.635 114.554 0.011 0.000 2.802 152 T HA 0.891 5.240 4.350 -0.001 0.000 0.311 152 T C -0.178 174.341 174.700 -0.301 0.000 1.405 152 T CA 0.618 62.670 62.100 -0.080 0.000 1.016 152 T CB 1.965 70.786 68.868 -0.079 0.000 1.352 152 T HN 2.371 nan 8.240 nan 0.000 0.498 153 G N 0.406 108.919 108.800 -0.479 0.000 2.312 153 G HA2 0.440 4.400 3.960 -0.001 0.000 0.347 153 G HA3 0.440 4.400 3.960 -0.001 0.000 0.347 153 G C -1.128 173.325 174.900 -0.744 0.000 1.564 153 G CA -0.092 44.312 45.100 -1.161 0.000 0.981 153 G HN 1.238 nan 8.290 nan 0.000 0.678 154 S N -0.421 114.950 115.700 -0.547 0.000 2.594 154 S HA 0.690 5.159 4.470 -0.001 0.000 0.296 154 S C -1.006 173.702 174.600 0.181 0.000 1.124 154 S CA -0.624 57.517 58.200 -0.098 0.000 1.011 154 S CB 1.302 64.489 63.200 -0.023 0.000 1.016 154 S HN 1.654 nan 8.310 nan 0.000 0.485 155 L N 6.488 127.877 121.223 0.276 0.000 2.305 155 L HA 0.727 5.066 4.340 -0.001 0.000 0.284 155 L C -1.340 175.647 176.870 0.194 0.000 1.013 155 L CA -0.368 54.700 54.840 0.380 0.000 0.819 155 L CB 1.498 43.812 42.059 0.426 0.000 1.227 155 L HN 0.435 nan 8.230 nan 0.000 0.417 156 V N 6.934 126.987 119.914 0.232 0.000 2.313 156 V HA 0.432 4.551 4.120 -0.001 0.000 0.278 156 V C 0.268 176.467 176.094 0.176 0.000 1.017 156 V CA -0.436 61.964 62.300 0.166 0.000 0.823 156 V CB 0.917 32.920 31.823 0.299 0.000 1.010 156 V HN 0.613 nan 8.190 nan 0.000 0.443 157 I N 3.613 124.220 120.570 0.063 0.000 2.331 157 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 157 I C 0.574 176.718 176.117 0.044 0.000 0.998 157 I CA 0.002 61.337 61.300 0.059 0.000 1.267 157 I CB 1.572 39.558 38.000 -0.023 0.000 1.386 157 I HN 0.479 nan 8.210 nan 0.000 0.476 158 T N 6.775 121.390 114.554 0.102 0.000 2.782 158 T HA 0.364 4.713 4.350 -0.001 0.000 0.298 158 T C 0.703 175.406 174.700 0.005 0.000 0.944 158 T CA -0.309 61.845 62.100 0.091 0.000 1.001 158 T CB 0.824 69.806 68.868 0.191 0.000 0.932 158 T HN 0.759 nan 8.240 nan 0.000 0.524 159 A N 3.334 126.127 122.820 -0.046 0.000 3.951 159 A HA 0.831 5.150 4.320 -0.001 0.000 0.167 159 A C 0.799 178.326 177.584 -0.094 0.000 1.664 159 A CA -0.148 51.828 52.037 -0.102 0.000 1.093 159 A CB -0.087 18.832 19.000 -0.134 0.000 1.149 159 A HN 0.827 nan 8.150 nan 0.000 0.424 160 S N -3.034 112.609 115.700 -0.095 0.000 2.715 160 S HA 0.204 4.674 4.470 -0.001 0.000 0.290 160 S C 0.413 174.990 174.600 -0.039 0.000 1.008 160 S CA 0.315 58.477 58.200 -0.064 0.000 0.850 160 S CB -0.313 62.847 63.200 -0.067 0.000 1.059 160 S HN 1.361 nan 8.310 nan 0.000 0.455 161 M N 2.650 122.230 119.600 -0.033 0.000 2.267 161 M HA 0.034 4.513 4.480 -0.001 0.000 0.263 161 M C 1.361 177.660 176.300 -0.002 0.000 1.063 161 M CA 2.417 57.731 55.300 0.023 0.000 1.090 161 M CB -0.733 31.778 32.600 -0.148 0.000 1.392 161 M HN 0.456 nan 8.290 nan 0.000 0.422 162 S N 1.015 116.672 115.700 -0.070 0.000 2.500 162 S HA -0.001 4.468 4.470 -0.001 0.000 0.239 162 S C 1.850 176.417 174.600 -0.055 0.000 0.989 162 S CA 1.043 59.224 58.200 -0.032 0.000 0.951 162 S CB -0.670 62.583 63.200 0.088 0.000 0.759 162 S HN 0.819 nan 8.310 nan 0.000 0.523 163 G N 0.172 108.898 108.800 -0.124 0.000 2.572 163 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.216 163 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.216 163 G C 1.106 175.848 174.900 -0.264 0.000 1.133 163 G CA 0.246 45.204 45.100 -0.238 0.000 0.791 163 G HN 0.525 nan 8.290 nan 0.000 0.538 164 H N -0.242 118.797 119.070 -0.052 0.000 2.422 164 H HA 0.215 4.770 4.556 -0.002 0.000 0.303 164 H C 1.094 176.420 175.328 -0.004 0.000 1.033 164 H CA 0.756 56.787 56.048 -0.030 0.000 1.335 164 H CB 0.531 30.279 29.762 -0.023 0.000 1.458 164 H HN 0.435 nan 8.280 nan 0.000 0.556 165 I N -1.234 119.419 120.570 0.138 0.000 3.522 165 I HA 0.688 4.857 4.170 -0.001 0.000 0.292 165 I C -0.361 175.809 176.117 0.088 0.000 1.147 165 I CA -1.556 59.812 61.300 0.114 0.000 1.032 165 I CB 1.392 39.492 38.000 0.166 0.000 1.337 165 I HN -0.093 nan 8.210 nan 0.000 0.496 166 A N 1.387 124.277 122.820 0.116 0.000 2.304 166 A HA 0.675 4.995 4.320 -0.001 0.000 0.314 166 A C -0.856 176.828 177.584 0.167 0.000 1.187 166 A CA -0.599 51.511 52.037 0.123 0.000 0.810 166 A CB -0.301 18.777 19.000 0.130 0.000 1.183 166 A HN 0.737 nan 8.150 nan 0.000 0.487 167 N N 0.735 119.507 118.700 0.120 0.000 2.454 167 N HA 0.369 5.108 4.740 -0.001 0.000 0.254 167 N C -0.910 174.786 175.510 0.309 0.000 1.228 167 N CA 0.864 54.004 53.050 0.149 0.000 0.900 167 N CB 0.293 38.786 38.487 0.011 0.000 1.089 167 N HN 0.606 nan 8.380 nan 0.000 0.449 168 F N 3.152 123.250 119.950 0.246 0.000 2.556 168 F HA 0.486 5.012 4.527 -0.001 0.000 0.314 168 F C -1.960 174.088 175.800 0.413 0.000 1.106 168 F CA -2.105 56.057 58.000 0.271 0.000 0.911 168 F CB 2.410 41.552 39.000 0.236 0.000 1.190 168 F HN 0.434 nan 8.300 nan 0.000 0.448 169 P HA 0.065 nan 4.420 nan 0.000 0.261 169 P C -0.983 176.233 177.300 -0.139 0.000 1.268 169 P CA 0.225 62.872 63.100 -0.755 0.000 0.833 169 P CB 0.268 31.370 31.700 -0.996 0.000 1.231 170 Q N 0.770 120.618 119.800 0.079 0.000 2.352 170 Q HA 0.231 4.570 4.340 -0.001 0.000 0.260 170 Q C 0.156 176.220 176.000 0.108 0.000 0.976 170 Q CA 0.343 56.214 55.803 0.113 0.000 0.881 170 Q CB 0.259 29.112 28.738 0.191 0.000 1.235 170 Q HN 0.009 nan 8.270 nan 0.000 0.419 171 E N 2.525 122.780 120.200 0.093 0.000 2.109 171 E HA 0.085 4.435 4.350 -0.001 0.000 0.278 171 E C -0.522 176.139 176.600 0.101 0.000 0.954 171 E CA -0.309 56.155 56.400 0.107 0.000 0.779 171 E CB 1.047 30.808 29.700 0.101 0.000 1.093 171 E HN 0.719 nan 8.360 nan 0.000 0.401 172 Q N 0.993 120.860 119.800 0.111 0.000 2.458 172 Q HA 0.247 4.586 4.340 -0.001 0.000 0.332 172 Q C 0.116 176.204 176.000 0.147 0.000 0.825 172 Q CA -0.214 55.656 55.803 0.110 0.000 1.076 172 Q CB -0.022 28.745 28.738 0.049 0.000 1.394 172 Q HN 0.102 nan 8.270 nan 0.000 0.393 173 T N 0.663 115.318 114.554 0.169 0.000 2.685 173 T HA -0.274 4.075 4.350 -0.001 0.000 0.268 173 T C 2.003 176.791 174.700 0.147 0.000 1.034 173 T CA 2.525 64.743 62.100 0.197 0.000 1.149 173 T CB -0.163 68.863 68.868 0.264 0.000 0.860 173 T HN 0.685 nan 8.240 nan 0.000 0.449 174 S N 0.824 116.579 115.700 0.091 0.000 2.359 174 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 174 S C 1.879 176.288 174.600 -0.319 0.000 1.035 174 S CA 1.352 59.297 58.200 -0.425 0.000 1.018 174 S CB -1.055 61.928 63.200 -0.362 0.000 0.876 174 S HN 0.612 nan 8.310 nan 0.000 0.448 175 Y N 3.771 123.947 120.300 -0.207 0.000 2.114 175 Y HA -0.154 4.395 4.550 -0.001 0.000 0.284 175 Y C 2.255 178.062 175.900 -0.155 0.000 1.143 175 Y CA 2.063 60.059 58.100 -0.173 0.000 1.135 175 Y CB -0.668 37.729 38.460 -0.104 0.000 0.980 175 Y HN 0.217 nan 8.280 nan 0.000 0.499 176 N N -0.053 118.673 118.700 0.043 0.000 2.069 176 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 176 N C 2.005 177.437 175.510 -0.130 0.000 1.031 176 N CA 1.793 54.825 53.050 -0.031 0.000 0.852 176 N CB -0.899 37.623 38.487 0.058 0.000 1.018 176 N HN 0.318 nan 8.380 nan 0.000 0.423 177 V N 1.693 121.540 119.914 -0.112 0.000 2.295 177 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 177 V C 2.456 178.424 176.094 -0.210 0.000 1.049 177 V CA 1.837 64.070 62.300 -0.111 0.000 1.024 177 V CB -0.996 30.806 31.823 -0.036 0.000 0.648 177 V HN 0.328 nan 8.190 nan 0.000 0.447 178 A N -0.611 122.010 122.820 -0.331 0.000 1.902 178 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 178 A C 2.271 179.663 177.584 -0.320 0.000 1.181 178 A CA 1.595 53.430 52.037 -0.337 0.000 0.623 178 A CB -0.392 18.367 19.000 -0.402 0.000 0.818 178 A HN 0.396 nan 8.150 nan 0.000 0.443 179 K N -0.074 120.087 120.400 -0.398 0.000 2.097 179 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 179 K C 2.245 178.689 176.600 -0.260 0.000 1.050 179 K CA 1.240 57.310 56.287 -0.361 0.000 0.938 179 K CB -0.819 31.422 32.500 -0.433 0.000 0.718 179 K HN 0.452 nan 8.250 nan 0.000 0.442 180 A N 0.963 123.650 122.820 -0.222 0.000 1.908 180 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 180 A C 2.465 179.963 177.584 -0.142 0.000 1.181 180 A CA 2.136 54.061 52.037 -0.187 0.000 0.627 180 A CB -1.097 17.825 19.000 -0.132 0.000 0.818 180 A HN 0.377 nan 8.150 nan 0.000 0.445 181 G N -1.317 107.407 108.800 -0.127 0.000 2.443 181 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 181 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 181 G C 1.499 176.340 174.900 -0.099 0.000 1.131 181 G CA 1.235 46.283 45.100 -0.088 0.000 0.775 181 G HN 0.526 nan 8.290 nan 0.000 0.547 182 C N 0.190 119.407 119.300 -0.139 0.000 2.446 182 C HA 0.129 4.588 4.460 -0.001 0.000 0.277 182 C C 2.793 177.704 174.990 -0.132 0.000 1.275 182 C CA 0.192 59.129 59.018 -0.136 0.000 1.727 182 C CB -0.839 26.810 27.740 -0.153 0.000 2.010 182 C HN 0.473 nan 8.230 nan 0.000 0.486 183 I N -0.328 120.155 120.570 -0.145 0.000 2.142 183 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 183 I C 2.612 178.689 176.117 -0.067 0.000 1.078 183 I CA 1.737 62.952 61.300 -0.142 0.000 1.343 183 I CB -0.760 37.103 38.000 -0.228 0.000 1.046 183 I HN 0.533 nan 8.210 nan 0.000 0.405 184 H N 0.317 119.288 119.070 -0.164 0.000 2.495 184 H HA -0.119 4.436 4.556 -0.002 0.000 0.287 184 H C 2.324 177.563 175.328 -0.149 0.000 1.033 184 H CA 0.787 56.750 56.048 -0.141 0.000 1.307 184 H CB 0.277 29.966 29.762 -0.121 0.000 1.401 184 H HN 0.288 nan 8.280 nan 0.000 0.555 185 M N 0.022 119.526 119.600 -0.159 0.000 2.117 185 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 185 M C 2.528 178.660 176.300 -0.281 0.000 1.065 185 M CA 1.509 56.672 55.300 -0.228 0.000 1.114 185 M CB -0.061 32.442 32.600 -0.160 0.000 1.361 185 M HN 0.339 nan 8.290 nan 0.000 0.408 186 A N 0.842 123.522 122.820 -0.233 0.000 1.908 186 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 186 A C 2.037 179.457 177.584 -0.273 0.000 1.181 186 A CA 1.893 53.778 52.037 -0.254 0.000 0.627 186 A CB -0.652 18.223 19.000 -0.208 0.000 0.818 186 A HN 0.596 nan 8.150 nan 0.000 0.445 187 R N -0.864 119.495 120.500 -0.235 0.000 2.066 187 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 187 R C 2.610 178.738 176.300 -0.288 0.000 1.131 187 R CA 1.440 57.413 56.100 -0.213 0.000 0.955 187 R CB -0.577 29.662 30.300 -0.102 0.000 0.851 187 R HN 0.504 nan 8.270 nan 0.000 0.432 188 S N 0.948 116.400 115.700 -0.413 0.000 2.383 188 S HA -0.021 4.449 4.470 -0.001 0.000 0.227 188 S C 1.940 176.333 174.600 -0.344 0.000 1.026 188 S CA 0.884 58.852 58.200 -0.386 0.000 0.981 188 S CB -0.072 62.844 63.200 -0.473 0.000 0.818 188 S HN 0.205 nan 8.310 nan 0.000 0.472 189 L N 0.919 121.881 121.223 -0.435 0.000 2.156 189 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 189 L C 2.882 179.381 176.870 -0.619 0.000 1.095 189 L CA 0.908 55.351 54.840 -0.662 0.000 0.770 189 L CB -0.663 40.858 42.059 -0.896 0.000 0.914 189 L HN 0.378 nan 8.230 nan 0.000 0.439 190 A N 0.705 123.277 122.820 -0.413 0.000 1.902 190 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 190 A C 2.070 179.521 177.584 -0.222 0.000 1.181 190 A CA 2.308 54.174 52.037 -0.285 0.000 0.623 190 A CB -0.703 18.163 19.000 -0.223 0.000 0.818 190 A HN 0.475 nan 8.150 nan 0.000 0.443 191 N N -0.401 118.176 118.700 -0.205 0.000 2.188 191 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 191 N C 1.751 177.198 175.510 -0.106 0.000 1.018 191 N CA 1.732 54.698 53.050 -0.140 0.000 0.858 191 N CB -0.266 38.148 38.487 -0.123 0.000 0.989 191 N HN 0.630 nan 8.380 nan 0.000 0.426 192 E N -1.095 119.028 120.200 -0.127 0.000 2.051 192 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 192 E C 0.321 177.011 176.600 0.150 0.000 0.991 192 E CA 1.020 57.427 56.400 0.011 0.000 0.799 192 E CB -0.087 29.614 29.700 0.001 0.000 0.748 192 E HN 0.481 nan 8.360 nan 0.000 0.449 193 W N 2.001 123.099 121.300 -0.336 0.000 3.400 193 W HA 0.154 4.814 4.660 -0.001 0.000 0.347 193 W C 1.440 177.451 176.519 -0.847 0.000 1.218 193 W CA -0.285 56.528 57.345 -0.886 0.000 1.837 193 W CB -0.647 28.280 29.460 -0.888 0.000 1.067 193 W HN 0.221 nan 8.180 nan 0.000 0.701 194 R N -0.059 120.310 120.500 -0.218 0.000 2.226 194 R HA -0.201 4.139 4.340 -0.001 0.000 0.246 194 R C 0.403 176.613 176.300 -0.150 0.000 1.161 194 R CA 1.955 57.957 56.100 -0.164 0.000 0.997 194 R CB -0.503 29.743 30.300 -0.090 0.000 0.870 194 R HN -0.018 nan 8.270 nan 0.000 0.465 195 D N -0.229 120.070 120.400 -0.169 0.000 2.350 195 D HA 0.052 4.691 4.640 -0.001 0.000 0.213 195 D C 0.513 176.885 176.300 0.121 0.000 1.031 195 D CA 0.511 54.523 54.000 0.019 0.000 0.861 195 D CB 0.315 41.211 40.800 0.160 0.000 0.926 195 D HN 0.585 nan 8.370 nan 0.000 0.520 196 F N -2.133 117.831 119.950 0.023 0.000 3.031 196 F HA 0.677 5.203 4.527 -0.001 0.000 0.365 196 F C -0.154 175.621 175.800 -0.041 0.000 1.128 196 F CA -0.894 57.091 58.000 -0.025 0.000 1.068 196 F CB 0.323 39.285 39.000 -0.063 0.000 1.280 196 F HN -0.101 nan 8.300 nan 0.000 0.529 197 A N 1.065 123.791 122.820 -0.155 0.000 2.590 197 A HA 0.727 5.046 4.320 -0.001 0.000 0.296 197 A C -1.167 176.401 177.584 -0.027 0.000 1.050 197 A CA -1.086 50.919 52.037 -0.052 0.000 0.697 197 A CB 1.200 20.263 19.000 0.105 0.000 1.277 197 A HN 0.253 nan 8.150 nan 0.000 0.411 198 R N 0.213 120.694 120.500 -0.032 0.000 2.536 198 R HA 0.766 5.105 4.340 -0.001 0.000 0.279 198 R C -1.059 175.229 176.300 -0.020 0.000 1.001 198 R CA -0.769 55.304 56.100 -0.044 0.000 1.027 198 R CB 1.718 31.991 30.300 -0.044 0.000 1.096 198 R HN 0.411 nan 8.270 nan 0.000 0.502 199 V N 2.068 121.923 119.914 -0.100 0.000 2.686 199 V HA 0.423 4.542 4.120 -0.001 0.000 0.306 199 V C -0.675 175.291 176.094 -0.213 0.000 1.065 199 V CA -0.918 61.293 62.300 -0.148 0.000 0.894 199 V CB 1.917 33.573 31.823 -0.278 0.000 1.004 199 V HN 0.824 nan 8.190 nan 0.000 0.424 200 N N 1.605 120.142 118.700 -0.271 0.000 2.732 200 N HA 0.673 5.412 4.740 -0.001 0.000 0.259 200 N C -1.172 174.077 175.510 -0.434 0.000 1.402 200 N CA -0.544 52.228 53.050 -0.463 0.000 0.829 200 N CB 2.552 40.496 38.487 -0.904 0.000 1.495 200 N HN 0.782 nan 8.380 nan 0.000 0.511 201 S N -0.354 115.080 115.700 -0.444 0.000 2.570 201 S HA 0.754 5.223 4.470 -0.001 0.000 0.286 201 S C -1.064 173.391 174.600 -0.241 0.000 1.099 201 S CA -0.636 57.403 58.200 -0.269 0.000 0.913 201 S CB 1.496 64.594 63.200 -0.171 0.000 1.085 201 S HN 0.347 nan 8.310 nan 0.000 0.480 202 I N 1.659 122.150 120.570 -0.132 0.000 2.433 202 I HA 0.465 4.634 4.170 -0.001 0.000 0.292 202 I C -0.184 175.905 176.117 -0.047 0.000 1.001 202 I CA -0.202 61.053 61.300 -0.075 0.000 1.119 202 I CB 2.114 39.995 38.000 -0.199 0.000 1.289 202 I HN 0.745 nan 8.210 nan 0.000 0.438 203 S N 7.473 123.172 115.700 -0.001 0.000 2.475 203 S HA 0.450 4.920 4.470 -0.001 0.000 0.249 203 S C -2.468 172.126 174.600 -0.010 0.000 1.298 203 S CA -1.157 57.054 58.200 0.019 0.000 1.125 203 S CB 0.308 63.599 63.200 0.152 0.000 1.054 203 S HN 0.305 nan 8.310 nan 0.000 0.484 204 P HA 0.253 nan 4.420 nan 0.000 0.272 204 P C 0.744 177.986 177.300 -0.095 0.000 1.230 204 P CA -0.088 62.988 63.100 -0.040 0.000 0.788 204 P CB 0.605 32.300 31.700 -0.009 0.000 0.949 205 G N 0.276 109.008 108.800 -0.114 0.000 3.137 205 G HA2 0.177 4.137 3.960 -0.001 0.000 0.163 205 G HA3 0.177 4.137 3.960 -0.001 0.000 0.163 205 G C -0.908 173.819 174.900 -0.288 0.000 1.602 205 G CA -0.100 44.849 45.100 -0.253 0.000 1.067 205 G HN 0.355 nan 8.290 nan 0.000 0.568 206 Y N 0.391 120.610 120.300 -0.134 0.000 2.359 206 Y HA 0.486 5.035 4.550 -0.001 0.000 0.334 206 Y C 0.584 176.469 175.900 -0.026 0.000 1.058 206 Y CA -0.058 57.970 58.100 -0.121 0.000 1.244 206 Y CB 0.907 39.292 38.460 -0.124 0.000 1.187 206 Y HN -0.003 nan 8.280 nan 0.000 0.510 207 I N 3.341 124.003 120.570 0.153 0.000 2.499 207 I HA 0.136 4.306 4.170 -0.001 0.000 0.288 207 I C -0.841 175.345 176.117 0.116 0.000 1.048 207 I CA -0.953 60.417 61.300 0.116 0.000 1.062 207 I CB 1.997 40.047 38.000 0.084 0.000 1.238 207 I HN 0.458 nan 8.210 nan 0.000 0.426 208 D N 4.627 125.092 120.400 0.108 0.000 2.402 208 D HA 0.123 4.762 4.640 -0.001 0.000 0.235 208 D C 1.134 177.480 176.300 0.078 0.000 1.226 208 D CA 0.001 54.058 54.000 0.095 0.000 0.918 208 D CB 0.961 41.814 40.800 0.089 0.000 1.043 208 D HN 0.719 nan 8.370 nan 0.000 0.506 209 T N -0.038 114.561 114.554 0.075 0.000 3.021 209 T HA 0.303 4.652 4.350 -0.001 0.000 0.245 209 T C 1.310 176.045 174.700 0.058 0.000 1.028 209 T CA 0.708 62.847 62.100 0.066 0.000 1.139 209 T CB 0.621 69.530 68.868 0.068 0.000 0.884 209 T HN 0.364 nan 8.240 nan 0.000 0.457 210 G N 0.367 109.202 108.800 0.058 0.000 4.178 210 G HA2 0.332 4.291 3.960 -0.001 0.000 0.188 210 G HA3 0.332 4.291 3.960 -0.001 0.000 0.188 210 G C -0.760 174.170 174.900 0.051 0.000 0.968 210 G CA 0.042 45.172 45.100 0.050 0.000 0.965 210 G HN 0.541 nan 8.290 nan 0.000 0.396 211 L N 2.163 123.420 121.223 0.057 0.000 2.476 211 L HA 0.749 5.089 4.340 -0.001 0.000 0.269 211 L C 0.103 177.013 176.870 0.067 0.000 0.965 211 L CA 0.006 54.880 54.840 0.058 0.000 0.845 211 L CB 2.241 44.335 42.059 0.057 0.000 1.259 211 L HN 0.299 nan 8.230 nan 0.000 0.403 212 S N 1.349 117.093 115.700 0.072 0.000 2.661 212 S HA 0.443 4.912 4.470 -0.001 0.000 0.245 212 S C 0.236 174.893 174.600 0.094 0.000 1.117 212 S CA -0.424 57.832 58.200 0.092 0.000 1.091 212 S CB -0.515 62.755 63.200 0.117 0.000 0.887 212 S HN 0.796 nan 8.310 nan 0.000 0.491 213 D N 0.828 121.281 120.400 0.089 0.000 3.811 213 D HA -0.257 4.382 4.640 -0.001 0.000 0.267 213 D C -0.601 175.774 176.300 0.125 0.000 2.116 213 D CA 1.497 55.566 54.000 0.116 0.000 1.069 213 D CB -0.510 40.365 40.800 0.125 0.000 0.935 213 D HN 0.494 nan 8.370 nan 0.000 1.100 214 F N 0.904 120.865 119.950 0.019 0.000 2.377 214 F HA 0.429 4.955 4.527 -0.001 0.000 0.360 214 F C -0.003 175.787 175.800 -0.016 0.000 1.147 214 F CA -0.456 57.543 58.000 -0.002 0.000 1.170 214 F CB 0.236 39.233 39.000 -0.005 0.000 1.339 214 F HN 0.183 nan 8.300 nan 0.000 0.552 215 V N 4.827 124.648 119.914 -0.154 0.000 2.444 215 V HA 0.597 4.717 4.120 -0.001 0.000 0.294 215 V C -2.554 173.331 176.094 -0.348 0.000 1.022 215 V CA -2.715 59.497 62.300 -0.147 0.000 0.850 215 V CB 1.103 32.837 31.823 -0.148 0.000 0.992 215 V HN 0.459 nan 8.190 nan 0.000 0.426 216 P HA 0.014 nan 4.420 nan 0.000 0.268 216 P C 0.760 177.853 177.300 -0.344 0.000 1.189 216 P CA 0.074 63.016 63.100 -0.262 0.000 0.771 216 P CB 0.631 32.239 31.700 -0.153 0.000 0.822 217 K N 2.299 122.527 120.400 -0.286 0.000 2.148 217 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 217 K C 1.285 177.714 176.600 -0.286 0.000 1.050 217 K CA 1.777 57.902 56.287 -0.271 0.000 0.942 217 K CB -0.128 32.259 32.500 -0.189 0.000 0.724 217 K HN 0.400 nan 8.250 nan 0.000 0.446 218 E N -0.744 119.307 120.200 -0.248 0.000 2.204 218 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 218 E C 1.863 178.262 176.600 -0.334 0.000 0.989 218 E CA 1.338 57.601 56.400 -0.229 0.000 0.824 218 E CB -0.280 29.324 29.700 -0.160 0.000 0.756 218 E HN 0.200 nan 8.360 nan 0.000 0.477 219 T N 0.850 115.125 114.554 -0.465 0.000 2.812 219 T HA -0.109 4.240 4.350 -0.001 0.000 0.264 219 T C 1.692 175.727 174.700 -1.107 0.000 1.042 219 T CA 0.979 62.647 62.100 -0.719 0.000 1.140 219 T CB -0.142 68.271 68.868 -0.759 0.000 0.870 219 T HN 0.177 nan 8.240 nan 0.000 0.445 220 Q N 0.766 119.973 119.800 -0.988 0.000 2.226 220 Q HA -0.113 4.227 4.340 -0.001 0.000 0.204 220 Q C 2.456 178.009 176.000 -0.746 0.000 0.975 220 Q CA 1.076 56.311 55.803 -0.947 0.000 0.866 220 Q CB -0.148 28.210 28.738 -0.634 0.000 0.915 220 Q HN 0.629 nan 8.270 nan 0.000 0.440 221 Q N 0.085 119.602 119.800 -0.473 0.000 2.123 221 Q HA -0.127 4.212 4.340 -0.001 0.000 0.199 221 Q C 2.096 178.017 176.000 -0.131 0.000 0.966 221 Q CA 0.693 56.354 55.803 -0.237 0.000 0.845 221 Q CB -0.090 28.563 28.738 -0.141 0.000 0.907 221 Q HN 0.241 nan 8.270 nan 0.000 0.439 222 L N 0.151 121.254 121.223 -0.199 0.000 2.046 222 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 222 L C 1.760 178.729 176.870 0.166 0.000 1.077 222 L CA 1.684 56.501 54.840 -0.039 0.000 0.747 222 L CB -0.537 41.459 42.059 -0.105 0.000 0.896 222 L HN 0.300 nan 8.230 nan 0.000 0.432 223 W N -0.048 121.225 121.300 -0.044 0.000 2.354 223 W HA -0.158 4.501 4.660 -0.001 0.000 0.315 223 W C 2.850 179.482 176.519 0.188 0.000 1.206 223 W CA 1.602 58.969 57.345 0.037 0.000 1.290 223 W CB -1.574 27.693 29.460 -0.323 0.000 1.152 223 W HN 0.426 nan 8.180 nan 0.000 0.489 224 H N -0.122 119.107 119.070 0.266 0.000 2.353 224 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 224 H C 2.382 177.798 175.328 0.146 0.000 1.103 224 H CA 1.817 57.970 56.048 0.175 0.000 1.293 224 H CB -0.301 29.518 29.762 0.095 0.000 1.372 224 H HN 0.030 nan 8.280 nan 0.000 0.501 225 S N 0.373 116.225 115.700 0.252 0.000 2.515 225 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 225 S C 1.753 176.430 174.600 0.128 0.000 0.987 225 S CA 0.744 59.036 58.200 0.154 0.000 0.936 225 S CB -0.127 63.139 63.200 0.110 0.000 0.766 225 S HN 0.350 nan 8.310 nan 0.000 0.528 226 M N 0.573 120.281 119.600 0.180 0.000 2.371 226 M HA 0.418 4.897 4.480 -0.001 0.000 0.246 226 M C -0.453 175.850 176.300 0.006 0.000 1.103 226 M CA 0.246 55.571 55.300 0.042 0.000 1.010 226 M CB 0.245 32.878 32.600 0.055 0.000 1.457 226 M HN 0.214 nan 8.290 nan 0.000 0.486 227 I N 1.033 121.719 120.570 0.194 0.000 2.306 227 I HA 0.190 4.359 4.170 -0.001 0.000 0.288 227 I C -1.770 174.415 176.117 0.113 0.000 1.036 227 I CA -1.964 59.470 61.300 0.223 0.000 1.221 227 I CB 1.002 39.191 38.000 0.315 0.000 1.385 227 I HN -0.156 nan 8.210 nan 0.000 0.472 228 P HA -0.227 nan 4.420 nan 0.000 0.218 228 P C 1.758 179.081 177.300 0.037 0.000 1.154 228 P CA 1.631 64.752 63.100 0.036 0.000 0.872 228 P CB 0.170 31.883 31.700 0.021 0.000 0.790 229 M N -2.292 117.336 119.600 0.046 0.000 2.460 229 M HA 0.029 4.508 4.480 -0.001 0.000 0.263 229 M C 0.920 177.229 176.300 0.015 0.000 1.071 229 M CA 1.318 56.634 55.300 0.028 0.000 1.096 229 M CB -0.738 31.880 32.600 0.030 0.000 1.408 229 M HN 0.062 nan 8.290 nan 0.000 0.463 230 G N 2.313 111.132 108.800 0.032 0.000 2.221 230 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.265 230 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.265 230 G C -0.149 174.675 174.900 -0.127 0.000 1.041 230 G CA 0.768 45.870 45.100 0.004 0.000 0.807 230 G HN 0.616 nan 8.290 nan 0.000 0.502 231 R N -1.724 118.693 120.500 -0.138 0.000 2.716 231 R HA 0.626 4.965 4.340 -0.001 0.000 0.271 231 R C -1.428 174.808 176.300 -0.107 0.000 1.028 231 R CA -1.199 54.740 56.100 -0.269 0.000 0.883 231 R CB 0.742 30.964 30.300 -0.131 0.000 1.250 231 R HN -0.019 nan 8.270 nan 0.000 0.465 232 D N 0.043 120.402 120.400 -0.069 0.000 2.354 232 D HA 0.301 4.940 4.640 -0.001 0.000 0.247 232 D C 0.212 176.556 176.300 0.074 0.000 1.138 232 D CA 0.176 54.239 54.000 0.105 0.000 0.958 232 D CB 1.399 42.296 40.800 0.161 0.000 1.144 232 D HN 0.624 nan 8.370 nan 0.000 0.458 233 G N -0.315 108.543 108.800 0.097 0.000 2.522 233 G HA2 0.590 4.549 3.960 -0.001 0.000 0.304 233 G HA3 0.590 4.549 3.960 -0.001 0.000 0.304 233 G C -0.432 174.509 174.900 0.068 0.000 1.210 233 G CA -0.470 44.671 45.100 0.068 0.000 0.960 233 G HN 0.341 nan 8.290 nan 0.000 0.497 234 L N -0.318 120.939 121.223 0.057 0.000 2.303 234 L HA 0.500 4.839 4.340 -0.001 0.000 0.266 234 L C 1.568 178.479 176.870 0.068 0.000 1.011 234 L CA -1.009 53.867 54.840 0.060 0.000 0.818 234 L CB 2.042 44.131 42.059 0.050 0.000 1.326 234 L HN 0.629 nan 8.230 nan 0.000 0.435 235 A N 1.070 123.935 122.820 0.076 0.000 1.968 235 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 235 A C 2.001 179.642 177.584 0.096 0.000 1.169 235 A CA 1.553 53.647 52.037 0.095 0.000 0.638 235 A CB -0.477 18.576 19.000 0.089 0.000 0.812 235 A HN 0.890 nan 8.150 nan 0.000 0.446 236 K N 0.150 120.594 120.400 0.074 0.000 2.360 236 K HA -0.108 4.211 4.320 -0.001 0.000 0.201 236 K C 1.032 177.670 176.600 0.065 0.000 1.046 236 K CA 1.654 57.983 56.287 0.069 0.000 0.945 236 K CB -0.224 32.309 32.500 0.056 0.000 0.750 236 K HN 0.536 nan 8.250 nan 0.000 0.464 237 E N 0.564 120.799 120.200 0.059 0.000 2.489 237 E HA 0.051 4.401 4.350 -0.001 0.000 0.193 237 E C 1.246 177.872 176.600 0.043 0.000 1.057 237 E CA 0.162 56.587 56.400 0.042 0.000 0.866 237 E CB 0.126 29.845 29.700 0.032 0.000 0.916 237 E HN 0.369 nan 8.360 nan 0.000 0.500 238 L N 0.365 121.638 121.223 0.083 0.000 2.556 238 L HA 0.061 4.400 4.340 -0.001 0.000 0.226 238 L C 2.191 179.170 176.870 0.182 0.000 1.089 238 L CA 0.157 55.052 54.840 0.093 0.000 0.864 238 L CB 0.026 42.177 42.059 0.154 0.000 1.067 238 L HN 0.014 nan 8.230 nan 0.000 0.477 239 K N 0.718 121.233 120.400 0.192 0.000 2.097 239 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 239 K C 2.016 178.706 176.600 0.151 0.000 1.049 239 K CA 1.584 57.999 56.287 0.212 0.000 0.933 239 K CB -0.825 31.740 32.500 0.109 0.000 0.717 239 K HN 0.112 nan 8.250 nan 0.000 0.442 240 G N 1.071 109.914 108.800 0.072 0.000 2.442 240 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 240 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 240 G C 1.732 176.641 174.900 0.015 0.000 1.141 240 G CA 0.954 46.072 45.100 0.032 0.000 0.763 240 G HN 0.490 nan 8.290 nan 0.000 0.554 241 A N -0.150 122.654 122.820 -0.028 0.000 1.930 241 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 241 A C 2.189 179.782 177.584 0.015 0.000 1.175 241 A CA 1.310 53.277 52.037 -0.116 0.000 0.627 241 A CB -0.541 18.372 19.000 -0.145 0.000 0.815 241 A HN 0.456 nan 8.150 nan 0.000 0.443 242 Y N -0.494 119.872 120.300 0.109 0.000 2.200 242 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 242 Y C 2.578 178.535 175.900 0.095 0.000 1.137 242 Y CA 1.337 59.523 58.100 0.144 0.000 1.163 242 Y CB -0.142 38.368 38.460 0.083 0.000 0.988 242 Y HN 0.117 nan 8.280 nan 0.000 0.518 243 V N -0.815 119.222 119.914 0.206 0.000 2.427 243 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 243 V C 1.909 178.032 176.094 0.049 0.000 1.051 243 V CA 1.752 64.109 62.300 0.095 0.000 1.048 243 V CB -0.925 30.927 31.823 0.048 0.000 0.666 243 V HN 0.458 nan 8.190 nan 0.000 0.456 244 Y N 0.907 121.141 120.300 -0.110 0.000 2.053 244 Y HA -0.296 4.253 4.550 -0.002 0.000 0.277 244 Y C 2.152 177.935 175.900 -0.195 0.000 1.159 244 Y CA 2.036 59.991 58.100 -0.242 0.000 1.125 244 Y CB -0.542 37.626 38.460 -0.487 0.000 0.969 244 Y HN 0.247 nan 8.280 nan 0.000 0.492 245 F N -0.113 119.840 119.950 0.005 0.000 2.365 245 F HA -0.006 4.520 4.527 -0.001 0.000 0.300 245 F C 2.473 178.230 175.800 -0.071 0.000 1.090 245 F CA 0.887 58.842 58.000 -0.075 0.000 1.408 245 F CB -1.123 37.928 39.000 0.084 0.000 1.060 245 F HN 0.200 nan 8.300 nan 0.000 0.534 246 A N -0.745 122.155 122.820 0.133 0.000 2.021 246 A HA 0.064 4.383 4.320 -0.001 0.000 0.216 246 A C 1.656 179.242 177.584 0.003 0.000 1.163 246 A CA 0.856 52.943 52.037 0.083 0.000 0.676 246 A CB -0.670 18.389 19.000 0.097 0.000 0.818 246 A HN 0.327 nan 8.150 nan 0.000 0.453 247 S N -1.102 114.568 115.700 -0.051 0.000 2.677 247 S HA 0.382 4.851 4.470 -0.001 0.000 0.290 247 S C 0.153 174.698 174.600 -0.091 0.000 1.124 247 S CA -0.002 58.159 58.200 -0.064 0.000 1.017 247 S CB 0.446 63.609 63.200 -0.062 0.000 1.215 247 S HN 0.055 nan 8.310 nan 0.000 0.524 248 D N 0.126 120.489 120.400 -0.062 0.000 2.340 248 D HA 0.392 5.031 4.640 -0.001 0.000 0.220 248 D C 1.400 177.662 176.300 -0.064 0.000 1.039 248 D CA 0.464 54.440 54.000 -0.040 0.000 0.866 248 D CB -0.138 40.679 40.800 0.028 0.000 0.913 248 D HN 0.600 nan 8.370 nan 0.000 0.523 249 A N 0.015 122.758 122.820 -0.129 0.000 2.238 249 A HA 0.069 4.388 4.320 -0.001 0.000 0.208 249 A C 1.184 178.607 177.584 -0.268 0.000 1.177 249 A CA 0.456 52.416 52.037 -0.128 0.000 0.804 249 A CB -0.026 18.921 19.000 -0.090 0.000 0.823 249 A HN 0.130 nan 8.150 nan 0.000 0.482 250 S N -1.538 113.947 115.700 -0.358 0.000 2.794 250 S HA 0.111 4.580 4.470 -0.001 0.000 0.244 250 S C 0.763 175.310 174.600 -0.089 0.000 1.045 250 S CA 0.372 58.352 58.200 -0.366 0.000 1.114 250 S CB -0.754 61.945 63.200 -0.835 0.000 1.085 250 S HN 0.462 nan 8.310 nan 0.000 0.488 251 T N -2.438 112.108 114.554 -0.013 0.000 3.113 251 T HA -0.004 4.345 4.350 -0.001 0.000 0.263 251 T C 0.771 175.557 174.700 0.143 0.000 1.143 251 T CA 0.691 62.817 62.100 0.044 0.000 1.090 251 T CB -0.550 68.343 68.868 0.041 0.000 0.922 251 T HN 0.536 nan 8.240 nan 0.000 0.521 252 Y N 2.205 122.507 120.300 0.004 0.000 2.557 252 Y HA 0.330 4.879 4.550 -0.001 0.000 0.247 252 Y C 0.678 176.603 175.900 0.041 0.000 1.164 252 Y CA -0.889 57.221 58.100 0.018 0.000 1.218 252 Y CB 0.512 38.986 38.460 0.023 0.000 1.210 252 Y HN 0.285 nan 8.280 nan 0.000 0.529 253 T N -0.839 113.763 114.554 0.080 0.000 2.781 253 T HA 0.527 4.876 4.350 -0.001 0.000 0.305 253 T C -0.347 174.368 174.700 0.025 0.000 1.001 253 T CA -0.272 61.879 62.100 0.085 0.000 0.950 253 T CB 1.041 70.077 68.868 0.281 0.000 0.955 253 T HN 0.123 nan 8.240 nan 0.000 0.471 254 T N 2.172 116.683 114.554 -0.072 0.000 2.993 254 T HA 0.595 4.944 4.350 -0.001 0.000 0.312 254 T C 0.880 175.503 174.700 -0.129 0.000 1.115 254 T CA 0.568 62.605 62.100 -0.106 0.000 1.027 254 T CB 0.770 69.559 68.868 -0.132 0.000 1.116 254 T HN 1.698 nan 8.240 nan 0.000 0.464 255 G N 1.922 110.631 108.800 -0.151 0.000 2.143 255 G HA2 0.077 4.036 3.960 -0.001 0.000 0.249 255 G HA3 0.077 4.036 3.960 -0.001 0.000 0.249 255 G C 0.266 175.098 174.900 -0.114 0.000 0.981 255 G CA 0.212 45.224 45.100 -0.147 0.000 0.665 255 G HN 1.230 nan 8.290 nan 0.000 0.528 256 A N -0.708 122.042 122.820 -0.117 0.000 2.281 256 A HA 0.785 5.104 4.320 -0.001 0.000 0.329 256 A C -0.234 177.277 177.584 -0.123 0.000 1.122 256 A CA 0.302 52.298 52.037 -0.068 0.000 0.850 256 A CB 1.253 20.269 19.000 0.027 0.000 1.207 256 A HN 0.556 nan 8.150 nan 0.000 0.495 257 D N -0.727 119.653 120.400 -0.034 0.000 2.619 257 D HA 0.515 5.154 4.640 -0.001 0.000 0.241 257 D C -1.578 174.755 176.300 0.054 0.000 1.087 257 D CA -0.238 53.754 54.000 -0.014 0.000 0.851 257 D CB 1.507 42.352 40.800 0.074 0.000 1.474 257 D HN 0.310 nan 8.370 nan 0.000 0.478 258 L N 4.568 125.835 121.223 0.073 0.000 2.377 258 L HA 0.485 4.824 4.340 -0.001 0.000 0.270 258 L C -1.664 175.233 176.870 0.044 0.000 0.991 258 L CA -0.543 54.359 54.840 0.103 0.000 0.851 258 L CB 1.159 43.366 42.059 0.246 0.000 1.218 258 L HN 0.533 nan 8.230 nan 0.000 0.420 259 L N 6.192 127.412 121.223 -0.005 0.000 2.360 259 L HA 0.370 4.709 4.340 -0.001 0.000 0.276 259 L C -0.200 176.651 176.870 -0.031 0.000 1.121 259 L CA 0.215 55.033 54.840 -0.037 0.000 0.845 259 L CB 0.667 42.653 42.059 -0.122 0.000 1.143 259 L HN 0.579 nan 8.230 nan 0.000 0.452 260 I N 3.708 124.262 120.570 -0.026 0.000 2.782 260 I HA 0.148 4.318 4.170 -0.001 0.000 0.279 260 I C -0.670 175.437 176.117 -0.017 0.000 1.247 260 I CA -0.149 61.138 61.300 -0.023 0.000 1.062 260 I CB 0.753 38.735 38.000 -0.030 0.000 1.421 260 I HN 0.594 nan 8.210 nan 0.000 0.558 261 D N 2.155 122.553 120.400 -0.003 0.000 2.620 261 D HA 0.153 4.792 4.640 -0.001 0.000 0.260 261 D C 1.163 177.512 176.300 0.082 0.000 1.367 261 D CA -0.223 53.786 54.000 0.015 0.000 0.805 261 D CB 0.601 41.400 40.800 -0.001 0.000 1.096 261 D HN 0.488 nan 8.370 nan 0.000 0.488 262 G N 0.250 109.086 108.800 0.061 0.000 2.212 262 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.267 262 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.267 262 G C 1.248 176.197 174.900 0.082 0.000 1.002 262 G CA 0.670 45.814 45.100 0.072 0.000 0.729 262 G HN 1.506 nan 8.290 nan 0.000 0.517 263 G N -2.141 106.704 108.800 0.075 0.000 2.157 263 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.239 263 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.239 263 G C 0.861 175.818 174.900 0.095 0.000 0.982 263 G CA 1.224 46.361 45.100 0.061 0.000 0.650 263 G HN 1.440 nan 8.290 nan 0.000 0.527 264 Y N 2.244 122.553 120.300 0.015 0.000 2.081 264 Y HA -0.203 4.346 4.550 -0.002 0.000 0.280 264 Y C 3.095 178.998 175.900 0.004 0.000 1.163 264 Y CA 3.473 61.591 58.100 0.031 0.000 1.135 264 Y CB -0.472 38.011 38.460 0.037 0.000 0.970 264 Y HN 0.508 nan 8.280 nan 0.000 0.498 265 T N -3.892 110.822 114.554 0.268 0.000 3.051 265 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 265 T C 1.830 176.543 174.700 0.021 0.000 1.127 265 T CA 1.387 63.566 62.100 0.133 0.000 1.107 265 T CB -0.881 67.995 68.868 0.014 0.000 0.898 265 T HN 0.331 nan 8.240 nan 0.000 0.517 266 T N 1.467 116.024 114.554 0.005 0.000 2.759 266 T HA -0.006 4.343 4.350 -0.001 0.000 0.269 266 T C 1.249 175.927 174.700 -0.037 0.000 1.042 266 T CA 0.914 63.002 62.100 -0.021 0.000 1.140 266 T CB -0.127 68.732 68.868 -0.015 0.000 0.864 266 T HN 0.529 nan 8.240 nan 0.000 0.455 267 R N 0.000 120.461 120.500 -0.065 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 267 R CB 0.000 30.222 30.300 -0.129 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535