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 1mg0_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 T N 1.141 115.672 114.554 -0.038 0.000 3.107 2 T HA 0.666 5.016 4.350 -0.001 0.000 0.249 2 T C 0.771 175.430 174.700 -0.068 0.000 1.096 2 T CA 0.563 62.623 62.100 -0.068 0.000 1.012 2 T CB 0.107 68.904 68.868 -0.118 0.000 0.977 2 T HN 0.936 nan 8.240 nan 0.000 0.527 3 A N 0.866 123.658 122.820 -0.046 0.000 2.546 3 A HA 0.505 4.825 4.320 -0.001 0.000 0.243 3 A C 1.740 179.299 177.584 -0.043 0.000 1.063 3 A CA 0.302 52.314 52.037 -0.042 0.000 0.757 3 A CB -1.099 17.884 19.000 -0.029 0.000 0.991 3 A HN 1.459 nan 8.150 nan 0.000 0.503 4 G N 1.657 110.429 108.800 -0.046 0.000 2.179 4 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 4 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 4 G C 0.179 175.053 174.900 -0.044 0.000 0.977 4 G CA 0.973 46.048 45.100 -0.042 0.000 0.641 4 G HN 0.896 nan 8.290 nan 0.000 0.533 5 K N -0.404 119.964 120.400 -0.055 0.000 2.340 5 K HA 0.663 4.982 4.320 -0.001 0.000 0.244 5 K C 0.287 176.845 176.600 -0.070 0.000 0.973 5 K CA -1.040 55.214 56.287 -0.055 0.000 0.828 5 K CB 2.719 35.187 32.500 -0.054 0.000 1.226 5 K HN 0.014 nan 8.250 nan 0.000 0.437 6 V N 2.955 122.834 119.914 -0.057 0.000 2.673 6 V HA 0.052 4.171 4.120 -0.001 0.000 0.303 6 V C 0.237 176.280 176.094 -0.085 0.000 1.046 6 V CA 0.273 62.538 62.300 -0.058 0.000 1.126 6 V CB 0.100 31.905 31.823 -0.030 0.000 0.934 6 V HN 0.534 nan 8.190 nan 0.000 0.487 7 I N 5.266 125.767 120.570 -0.116 0.000 2.377 7 I HA 0.383 4.553 4.170 -0.001 0.000 0.293 7 I C 0.157 176.235 176.117 -0.065 0.000 0.987 7 I CA -0.576 60.622 61.300 -0.169 0.000 1.185 7 I CB 1.468 39.218 38.000 -0.416 0.000 1.341 7 I HN 0.526 nan 8.210 nan 0.000 0.455 8 K N 6.055 126.437 120.400 -0.030 0.000 2.234 8 K HA 0.549 4.869 4.320 -0.001 0.000 0.277 8 K C -0.798 175.848 176.600 0.076 0.000 1.038 8 K CA -0.438 55.871 56.287 0.037 0.000 0.888 8 K CB 1.219 33.742 32.500 0.039 0.000 1.091 8 K HN 0.770 nan 8.250 nan 0.000 0.467 9 C N 0.232 119.612 119.300 0.134 0.000 3.336 9 C HA 0.552 5.012 4.460 -0.001 0.000 0.339 9 C C -1.463 173.647 174.990 0.200 0.000 1.468 9 C CA -1.364 57.774 59.018 0.199 0.000 1.287 9 C CB 1.306 29.240 27.740 0.324 0.000 1.682 9 C HN 0.494 nan 8.230 nan 0.000 0.451 10 K N 1.157 121.699 120.400 0.237 0.000 2.172 10 K HA 0.796 5.116 4.320 -0.001 0.000 0.276 10 K C -0.002 176.792 176.600 0.323 0.000 1.013 10 K CA 0.289 56.738 56.287 0.271 0.000 0.913 10 K CB 1.470 34.164 32.500 0.323 0.000 1.055 10 K HN 1.176 nan 8.250 nan 0.000 0.461 11 A N 0.917 123.908 122.820 0.285 0.000 2.527 11 A HA 0.768 5.088 4.320 -0.001 0.000 0.293 11 A C -1.303 176.454 177.584 0.288 0.000 1.117 11 A CA -0.754 51.462 52.037 0.299 0.000 0.723 11 A CB 1.626 20.648 19.000 0.037 0.000 1.313 11 A HN 0.590 nan 8.150 nan 0.000 0.411 12 A N 0.713 123.731 122.820 0.330 0.000 2.260 12 A HA 0.598 4.917 4.320 -0.001 0.000 0.312 12 A C -0.547 177.106 177.584 0.116 0.000 1.321 12 A CA -0.316 51.804 52.037 0.139 0.000 0.928 12 A CB -0.041 18.932 19.000 -0.045 0.000 1.158 12 A HN 1.074 nan 8.150 nan 0.000 0.542 13 V N 3.589 123.513 119.914 0.016 0.000 2.472 13 V HA 0.341 4.461 4.120 -0.001 0.000 0.290 13 V C -0.265 175.714 176.094 -0.191 0.000 1.037 13 V CA -0.485 61.676 62.300 -0.230 0.000 0.908 13 V CB 1.459 32.927 31.823 -0.591 0.000 0.985 13 V HN 0.788 nan 8.190 nan 0.000 0.454 14 L N 4.404 125.494 121.223 -0.221 0.000 2.264 14 L HA 0.423 4.762 4.340 -0.001 0.000 0.287 14 L C -0.012 176.707 176.870 -0.252 0.000 1.039 14 L CA 0.295 54.983 54.840 -0.253 0.000 0.829 14 L CB 0.857 42.732 42.059 -0.307 0.000 1.211 14 L HN 0.735 nan 8.230 nan 0.000 0.427 15 W N 2.378 123.631 121.300 -0.077 0.000 2.640 15 W HA 0.227 4.887 4.660 -0.001 0.000 0.268 15 W C 0.593 177.080 176.519 -0.053 0.000 1.263 15 W CA -0.089 57.232 57.345 -0.041 0.000 1.344 15 W CB 0.447 29.887 29.460 -0.033 0.000 1.093 15 W HN 0.416 nan 8.180 nan 0.000 0.603 16 E N -0.186 120.083 120.200 0.115 0.000 2.390 16 E HA 0.091 4.441 4.350 -0.001 0.000 0.277 16 E C -0.756 175.812 176.600 -0.054 0.000 0.939 16 E CA -0.780 55.642 56.400 0.036 0.000 0.769 16 E CB 2.044 31.766 29.700 0.037 0.000 1.251 16 E HN -0.014 nan 8.360 nan 0.000 0.450 17 E N 1.966 122.132 120.200 -0.056 0.000 2.418 17 E HA 0.024 4.374 4.350 -0.001 0.000 0.261 17 E C -0.572 175.973 176.600 -0.091 0.000 1.070 17 E CA -0.117 56.231 56.400 -0.086 0.000 0.931 17 E CB 0.519 30.185 29.700 -0.057 0.000 0.954 17 E HN 0.509 nan 8.360 nan 0.000 0.439 18 K N -0.163 120.167 120.400 -0.116 0.000 3.274 18 K HA -0.153 4.166 4.320 -0.001 0.000 0.300 18 K C -0.658 175.875 176.600 -0.112 0.000 1.230 18 K CA 0.994 57.222 56.287 -0.099 0.000 0.884 18 K CB -0.848 31.619 32.500 -0.055 0.000 1.242 18 K HN 0.450 nan 8.250 nan 0.000 0.467 19 K N 0.183 120.487 120.400 -0.159 0.000 2.221 19 K HA 0.457 4.777 4.320 -0.001 0.000 0.243 19 K C -2.495 173.956 176.600 -0.249 0.000 0.968 19 K CA -2.406 53.791 56.287 -0.149 0.000 0.846 19 K CB 0.722 33.166 32.500 -0.094 0.000 1.141 19 K HN -0.245 nan 8.250 nan 0.000 0.434 20 P HA 0.050 nan 4.420 nan 0.000 0.268 20 P C -0.383 176.771 177.300 -0.243 0.000 1.208 20 P CA 0.054 63.043 63.100 -0.185 0.000 0.777 20 P CB 0.192 31.853 31.700 -0.065 0.000 0.875 21 F N 0.089 119.927 119.950 -0.187 0.000 2.553 21 F HA 0.151 4.677 4.527 -0.001 0.000 0.356 21 F C 1.471 177.220 175.800 -0.085 0.000 1.142 21 F CA 0.736 58.634 58.000 -0.170 0.000 1.322 21 F CB 0.220 39.058 39.000 -0.270 0.000 1.126 21 F HN 0.100 nan 8.300 nan 0.000 0.599 22 S N 4.117 119.916 115.700 0.165 0.000 2.530 22 S HA 0.497 4.966 4.470 -0.001 0.000 0.322 22 S C -0.628 174.051 174.600 0.131 0.000 1.085 22 S CA -0.880 57.420 58.200 0.167 0.000 1.096 22 S CB 0.044 63.444 63.200 0.334 0.000 0.988 22 S HN 0.379 nan 8.310 nan 0.000 0.466 23 I N 5.355 125.961 120.570 0.060 0.000 2.436 23 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 23 I C 0.479 176.658 176.117 0.104 0.000 1.083 23 I CA 0.203 61.525 61.300 0.035 0.000 1.372 23 I CB 0.251 38.215 38.000 -0.061 0.000 1.408 23 I HN 0.662 nan 8.210 nan 0.000 0.516 24 E N 5.079 125.362 120.200 0.137 0.000 2.312 24 E HA 0.287 4.637 4.350 -0.001 0.000 0.267 24 E C -0.628 176.061 176.600 0.148 0.000 0.894 24 E CA -0.823 55.675 56.400 0.164 0.000 0.773 24 E CB 2.389 32.221 29.700 0.221 0.000 1.241 24 E HN 0.463 nan 8.360 nan 0.000 0.432 25 E N 1.783 122.067 120.200 0.139 0.000 2.223 25 E HA 0.275 4.625 4.350 -0.001 0.000 0.282 25 E C -0.476 176.204 176.600 0.132 0.000 1.046 25 E CA -0.455 56.022 56.400 0.130 0.000 0.857 25 E CB 0.786 30.551 29.700 0.108 0.000 1.055 25 E HN 0.326 nan 8.360 nan 0.000 0.409 26 V N 1.038 121.033 119.914 0.134 0.000 3.019 26 V HA 0.574 4.693 4.120 -0.001 0.000 0.317 26 V C -0.541 175.637 176.094 0.140 0.000 1.094 26 V CA -0.955 61.427 62.300 0.137 0.000 1.000 26 V CB 1.830 33.731 31.823 0.129 0.000 1.060 26 V HN 0.679 nan 8.190 nan 0.000 0.443 27 E N 1.069 121.353 120.200 0.140 0.000 2.166 27 E HA 0.625 4.974 4.350 -0.001 0.000 0.275 27 E C -1.384 175.298 176.600 0.137 0.000 0.941 27 E CA -0.737 55.729 56.400 0.110 0.000 0.784 27 E CB 2.260 32.004 29.700 0.073 0.000 1.115 27 E HN 0.635 nan 8.360 nan 0.000 0.399 28 V N 2.805 122.771 119.914 0.088 0.000 2.328 28 V HA 0.377 4.497 4.120 -0.001 0.000 0.278 28 V C 0.383 176.445 176.094 -0.054 0.000 1.021 28 V CA -0.800 61.514 62.300 0.023 0.000 0.838 28 V CB 1.013 32.877 31.823 0.068 0.000 0.999 28 V HN 0.812 nan 8.190 nan 0.000 0.447 29 A N 8.535 131.307 122.820 -0.080 0.000 2.448 29 A HA 0.533 4.853 4.320 -0.001 0.000 0.239 29 A C -1.970 175.563 177.584 -0.084 0.000 1.080 29 A CA -0.749 51.245 52.037 -0.071 0.000 0.779 29 A CB -0.235 18.725 19.000 -0.067 0.000 1.026 29 A HN 0.657 nan 8.150 nan 0.000 0.499 30 P HA 0.252 nan 4.420 nan 0.000 0.274 30 P C -2.728 174.535 177.300 -0.063 0.000 1.237 30 P CA -1.371 61.689 63.100 -0.066 0.000 0.793 30 P CB -0.206 31.460 31.700 -0.056 0.000 0.977 31 P HA 0.149 nan 4.420 nan 0.000 0.271 31 P C -0.077 177.191 177.300 -0.053 0.000 1.216 31 P CA 0.184 63.252 63.100 -0.054 0.000 0.771 31 P CB 0.903 32.577 31.700 -0.043 0.000 0.864 32 K N 1.456 121.826 120.400 -0.051 0.000 2.488 32 K HA 0.524 4.844 4.320 -0.001 0.000 0.255 32 K C 0.497 177.062 176.600 -0.059 0.000 1.036 32 K CA -0.791 55.467 56.287 -0.048 0.000 0.990 32 K CB 0.213 32.691 32.500 -0.037 0.000 1.304 32 K HN 0.481 nan 8.250 nan 0.000 0.505 33 A N 1.442 124.221 122.820 -0.068 0.000 2.565 33 A HA -0.047 4.273 4.320 -0.001 0.000 0.237 33 A C -0.036 177.503 177.584 -0.076 0.000 1.053 33 A CA 0.375 52.322 52.037 -0.150 0.000 0.755 33 A CB -0.594 18.336 19.000 -0.116 0.000 0.980 33 A HN 0.878 nan 8.150 nan 0.000 0.506 34 H N -0.225 118.828 119.070 -0.029 0.000 2.862 34 H HA -0.125 4.431 4.556 -0.001 0.000 0.290 34 H C -0.083 175.224 175.328 -0.035 0.000 1.211 34 H CA 1.551 57.581 56.048 -0.030 0.000 1.140 34 H CB -1.593 28.151 29.762 -0.031 0.000 1.341 34 H HN 0.894 nan 8.280 nan 0.000 0.392 35 E N -0.205 120.006 120.200 0.018 0.000 2.336 35 E HA 0.695 5.044 4.350 -0.001 0.000 0.267 35 E C -0.386 176.207 176.600 -0.012 0.000 0.906 35 E CA -1.041 55.358 56.400 -0.002 0.000 0.781 35 E CB 3.095 32.780 29.700 -0.024 0.000 1.261 35 E HN -0.024 nan 8.360 nan 0.000 0.436 36 V N 1.760 121.669 119.914 -0.008 0.000 2.569 36 V HA 0.369 4.489 4.120 -0.001 0.000 0.301 36 V C -0.583 175.513 176.094 0.003 0.000 1.044 36 V CA -0.762 61.536 62.300 -0.003 0.000 0.874 36 V CB 1.792 33.617 31.823 0.003 0.000 1.002 36 V HN 0.538 nan 8.190 nan 0.000 0.424 37 R N 4.384 124.888 120.500 0.007 0.000 2.312 37 R HA 0.743 5.083 4.340 -0.001 0.000 0.311 37 R C -1.194 175.143 176.300 0.062 0.000 1.004 37 R CA -0.355 55.765 56.100 0.033 0.000 0.902 37 R CB 0.917 31.229 30.300 0.021 0.000 1.073 37 R HN 0.715 nan 8.270 nan 0.000 0.457 38 I N 3.732 124.346 120.570 0.072 0.000 2.465 38 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 38 I C -0.317 175.775 176.117 -0.042 0.000 1.014 38 I CA -0.845 60.464 61.300 0.016 0.000 1.093 38 I CB 2.045 40.029 38.000 -0.027 0.000 1.267 38 I HN 0.469 nan 8.210 nan 0.000 0.431 39 K N 6.179 126.491 120.400 -0.146 0.000 2.285 39 K HA 0.378 4.697 4.320 -0.001 0.000 0.286 39 K C -0.437 175.859 176.600 -0.507 0.000 1.072 39 K CA -0.685 55.283 56.287 -0.532 0.000 0.913 39 K CB 0.840 33.102 32.500 -0.397 0.000 1.067 39 K HN 0.447 nan 8.250 nan 0.000 0.479 40 M N 4.237 123.379 119.600 -0.763 0.000 2.238 40 M HA 0.027 4.506 4.480 -0.001 0.000 0.347 40 M C 0.083 175.923 176.300 -0.767 0.000 1.173 40 M CA 0.350 55.151 55.300 -0.832 0.000 1.147 40 M CB 1.473 33.268 32.600 -1.343 0.000 1.547 40 M HN 0.568 nan 8.290 nan 0.000 0.455 41 V N 2.218 121.932 119.914 -0.333 0.000 3.219 41 V HA 0.566 4.685 4.120 -0.001 0.000 0.240 41 V C 0.072 176.312 176.094 0.244 0.000 1.222 41 V CA 0.698 62.976 62.300 -0.036 0.000 1.181 41 V CB 0.426 32.232 31.823 -0.029 0.000 0.941 41 V HN 0.897 nan 8.190 nan 0.000 0.471 42 A N -0.842 122.094 122.820 0.194 0.000 2.547 42 A HA 0.737 5.056 4.320 -0.001 0.000 0.297 42 A C -0.745 176.978 177.584 0.231 0.000 1.056 42 A CA -0.090 52.098 52.037 0.251 0.000 0.688 42 A CB 2.061 21.132 19.000 0.119 0.000 1.282 42 A HN 0.029 nan 8.150 nan 0.000 0.400 43 T N 0.492 115.206 114.554 0.267 0.000 2.952 43 T HA 0.640 4.989 4.350 -0.001 0.000 0.305 43 T C 0.173 174.980 174.700 0.178 0.000 1.064 43 T CA 0.363 62.603 62.100 0.235 0.000 1.008 43 T CB 1.137 70.230 68.868 0.375 0.000 1.078 43 T HN 1.682 nan 8.240 nan 0.000 0.459 44 G N 3.051 111.916 108.800 0.109 0.000 2.476 44 G HA2 0.623 4.582 3.960 -0.001 0.000 0.286 44 G HA3 0.623 4.582 3.960 -0.001 0.000 0.286 44 G C -0.428 174.515 174.900 0.072 0.000 1.177 44 G CA -0.679 44.451 45.100 0.051 0.000 0.870 44 G HN 0.839 nan 8.290 nan 0.000 0.528 45 I N 0.903 121.447 120.570 -0.044 0.000 2.307 45 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 45 I C 0.228 176.263 176.117 -0.135 0.000 1.021 45 I CA -0.411 60.797 61.300 -0.154 0.000 1.224 45 I CB 1.060 38.727 38.000 -0.556 0.000 1.376 45 I HN 0.356 nan 8.210 nan 0.000 0.470 46 C N 6.432 125.715 119.300 -0.028 0.000 2.366 46 C HA 0.374 4.834 4.460 -0.001 0.000 0.345 46 C C 1.982 176.994 174.990 0.037 0.000 1.209 46 C CA -0.630 58.394 59.018 0.011 0.000 2.050 46 C CB 1.283 29.050 27.740 0.044 0.000 2.359 46 C HN 0.944 nan 8.230 nan 0.000 0.527 47 R N 2.346 122.830 120.500 -0.028 0.000 2.139 47 R HA -0.084 4.256 4.340 -0.001 0.000 0.243 47 R C 2.131 178.251 176.300 -0.299 0.000 1.145 47 R CA 2.432 58.450 56.100 -0.136 0.000 0.976 47 R CB -0.700 29.507 30.300 -0.155 0.000 0.866 47 R HN 0.845 nan 8.270 nan 0.000 0.449 48 S N 0.635 116.264 115.700 -0.119 0.000 2.399 48 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 48 S C 1.165 175.848 174.600 0.139 0.000 1.022 48 S CA 1.320 59.490 58.200 -0.050 0.000 0.983 48 S CB -0.254 62.953 63.200 0.012 0.000 0.803 48 S HN 0.446 nan 8.310 nan 0.000 0.480 49 D N 1.202 121.791 120.400 0.315 0.000 2.144 49 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 49 D C 1.601 178.154 176.300 0.421 0.000 0.984 49 D CA 1.161 55.399 54.000 0.397 0.000 0.834 49 D CB -0.399 40.828 40.800 0.712 0.000 0.955 49 D HN 0.373 nan 8.370 nan 0.000 0.465 50 D N -0.111 120.569 120.400 0.467 0.000 2.178 50 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 50 D C 1.833 178.270 176.300 0.228 0.000 0.980 50 D CA 0.955 55.192 54.000 0.395 0.000 0.842 50 D CB 0.067 41.068 40.800 0.333 0.000 0.948 50 D HN 0.126 nan 8.370 nan 0.000 0.472 51 H N -0.576 118.580 119.070 0.145 0.000 2.422 51 H HA -0.054 4.502 4.556 -0.001 0.000 0.298 51 H C 2.263 177.601 175.328 0.017 0.000 1.098 51 H CA 0.972 57.065 56.048 0.075 0.000 1.315 51 H CB -0.518 29.291 29.762 0.080 0.000 1.382 51 H HN 0.127 nan 8.280 nan 0.000 0.523 52 V N 0.113 120.085 119.914 0.096 0.000 2.295 52 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 52 V C 2.688 178.734 176.094 -0.079 0.000 1.049 52 V CA 1.410 63.675 62.300 -0.059 0.000 1.024 52 V CB -0.737 30.922 31.823 -0.273 0.000 0.648 52 V HN 0.206 nan 8.190 nan 0.000 0.447 53 V N 1.118 120.976 119.914 -0.093 0.000 2.295 53 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 53 V C 2.623 178.668 176.094 -0.082 0.000 1.049 53 V CA 2.317 64.510 62.300 -0.178 0.000 1.024 53 V CB -0.857 30.802 31.823 -0.272 0.000 0.648 53 V HN 0.756 nan 8.190 nan 0.000 0.447 54 S N -0.165 115.537 115.700 0.003 0.000 2.522 54 S HA 0.173 4.643 4.470 -0.001 0.000 0.227 54 S C 1.739 176.343 174.600 0.006 0.000 0.986 54 S CA 0.963 59.176 58.200 0.021 0.000 0.929 54 S CB 0.331 63.580 63.200 0.081 0.000 0.769 54 S HN 1.224 nan 8.310 nan 0.000 0.529 55 G N 0.216 109.015 108.800 -0.001 0.000 2.176 55 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.253 55 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.253 55 G C 0.832 175.723 174.900 -0.015 0.000 0.979 55 G CA 0.608 45.702 45.100 -0.011 0.000 0.641 55 G HN 0.487 nan 8.290 nan 0.000 0.530 56 T N -0.512 114.030 114.554 -0.020 0.000 2.720 56 T HA 0.009 4.358 4.350 -0.001 0.000 0.268 56 T C 0.909 175.560 174.700 -0.082 0.000 1.037 56 T CA 1.643 63.681 62.100 -0.104 0.000 1.144 56 T CB 0.002 68.707 68.868 -0.272 0.000 0.864 56 T HN 0.490 nan 8.240 nan 0.000 0.444 57 L N 1.836 123.059 121.223 0.000 0.000 2.305 57 L HA 0.513 4.853 4.340 -0.001 0.000 0.284 57 L C -0.969 175.928 176.870 0.045 0.000 1.013 57 L CA -0.653 54.216 54.840 0.048 0.000 0.819 57 L CB 1.574 43.721 42.059 0.147 0.000 1.227 57 L HN -0.164 nan 8.230 nan 0.000 0.417 58 V N 4.510 124.447 119.914 0.037 0.000 2.383 58 V HA 0.626 4.746 4.120 -0.001 0.000 0.275 58 V C 0.218 176.339 176.094 0.046 0.000 1.036 58 V CA -0.167 62.147 62.300 0.024 0.000 0.889 58 V CB 1.166 32.995 31.823 0.009 0.000 0.985 58 V HN 0.879 nan 8.190 nan 0.000 0.459 59 T N 6.127 120.698 114.554 0.028 0.000 2.923 59 T HA 0.502 4.851 4.350 -0.001 0.000 0.311 59 T C -2.946 171.718 174.700 -0.060 0.000 1.183 59 T CA -1.340 60.782 62.100 0.038 0.000 1.020 59 T CB 2.153 71.128 68.868 0.179 0.000 1.165 59 T HN 0.411 nan 8.240 nan 0.000 0.482 60 P HA 0.287 nan 4.420 nan 0.000 0.262 60 P C -0.904 176.191 177.300 -0.343 0.000 1.182 60 P CA 0.047 62.906 63.100 -0.401 0.000 0.761 60 P CB 0.252 31.422 31.700 -0.883 0.000 0.795 61 L N 5.126 126.262 121.223 -0.145 0.000 2.322 61 L HA 0.587 4.926 4.340 -0.001 0.000 0.269 61 L C -1.887 175.089 176.870 0.176 0.000 1.012 61 L CA -2.415 52.433 54.840 0.013 0.000 0.815 61 L CB 1.506 43.565 42.059 0.001 0.000 1.295 61 L HN 0.254 nan 8.230 nan 0.000 0.438 62 P HA 0.205 nan 4.420 nan 0.000 0.272 62 P C -1.099 176.196 177.300 -0.009 0.000 1.240 62 P CA -0.220 62.871 63.100 -0.015 0.000 0.791 62 P CB 2.127 33.688 31.700 -0.230 0.000 0.978 63 V N 1.806 121.636 119.914 -0.141 0.000 3.012 63 V HA 0.378 4.498 4.120 -0.001 0.000 0.307 63 V C -0.783 175.222 176.094 -0.148 0.000 1.166 63 V CA -0.993 61.265 62.300 -0.070 0.000 0.974 63 V CB 2.125 33.932 31.823 -0.027 0.000 1.040 63 V HN 0.339 nan 8.190 nan 0.000 0.428 64 I N 6.040 126.508 120.570 -0.170 0.000 2.291 64 I HA 0.573 4.743 4.170 -0.001 0.000 0.290 64 I C 0.803 176.899 176.117 -0.035 0.000 1.050 64 I CA 0.046 61.242 61.300 -0.172 0.000 1.245 64 I CB 1.254 38.943 38.000 -0.517 0.000 1.405 64 I HN 0.803 nan 8.210 nan 0.000 0.478 65 A N 4.968 127.793 122.820 0.008 0.000 2.336 65 A HA 0.877 5.197 4.320 -0.001 0.000 0.278 65 A C 0.559 177.821 177.584 -0.536 0.000 1.371 65 A CA 0.097 52.029 52.037 -0.175 0.000 0.842 65 A CB 0.087 18.980 19.000 -0.179 0.000 1.363 65 A HN 0.988 nan 8.150 nan 0.000 0.517 66 G N -1.643 106.651 108.800 -0.843 0.000 3.209 66 G HA2 0.256 4.215 3.960 -0.001 0.000 0.686 66 G HA3 0.256 4.215 3.960 -0.001 0.000 0.686 66 G C -0.306 174.486 174.900 -0.180 0.000 1.065 66 G CA 0.338 44.653 45.100 -1.309 0.000 0.812 66 G HN 2.183 nan 8.290 nan 0.000 0.573 67 H N 0.169 119.134 119.070 -0.174 0.000 3.854 67 H HA 0.286 4.841 4.556 -0.001 0.000 0.264 67 H C 0.193 175.531 175.328 0.017 0.000 1.170 67 H CA 0.482 56.498 56.048 -0.054 0.000 1.167 67 H CB 0.777 30.451 29.762 -0.146 0.000 1.558 67 H HN 0.596 nan 8.280 nan 0.000 0.751 68 E N 1.575 121.544 120.200 -0.385 0.000 2.101 68 E HA 0.629 4.978 4.350 -0.001 0.000 0.260 68 E C -1.108 175.472 176.600 -0.033 0.000 0.897 68 E CA -0.541 55.756 56.400 -0.172 0.000 0.744 68 E CB 0.776 30.321 29.700 -0.259 0.000 1.140 68 E HN 0.503 nan 8.360 nan 0.000 0.419 69 A N 2.726 125.556 122.820 0.018 0.000 2.599 69 A HA 0.890 5.209 4.320 -0.001 0.000 0.290 69 A C -1.660 175.937 177.584 0.021 0.000 1.101 69 A CA -0.239 51.818 52.037 0.032 0.000 0.674 69 A CB 1.650 20.667 19.000 0.028 0.000 1.277 69 A HN 0.583 nan 8.150 nan 0.000 0.419 70 A N -0.666 122.158 122.820 0.007 0.000 2.486 70 A HA 0.942 5.262 4.320 -0.001 0.000 0.300 70 A C -0.067 177.488 177.584 -0.049 0.000 1.048 70 A CA 0.136 52.167 52.037 -0.011 0.000 0.696 70 A CB 1.435 20.434 19.000 -0.002 0.000 1.278 70 A HN 2.478 nan 8.150 nan 0.000 0.405 71 G N -0.210 108.552 108.800 -0.063 0.000 2.815 71 G HA2 0.649 4.608 3.960 -0.001 0.000 0.305 71 G HA3 0.649 4.608 3.960 -0.001 0.000 0.305 71 G C -1.549 173.307 174.900 -0.072 0.000 1.277 71 G CA -0.568 44.468 45.100 -0.108 0.000 0.795 71 G HN 0.766 nan 8.290 nan 0.000 0.528 72 I N 0.404 120.923 120.570 -0.085 0.000 2.498 72 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 72 I C -0.151 175.948 176.117 -0.030 0.000 1.032 72 I CA -1.005 60.268 61.300 -0.046 0.000 1.073 72 I CB 2.436 40.413 38.000 -0.038 0.000 1.251 72 I HN 0.140 nan 8.210 nan 0.000 0.426 73 V N 5.882 125.791 119.914 -0.009 0.000 2.493 73 V HA -0.036 4.084 4.120 -0.001 0.000 0.292 73 V C 1.339 177.448 176.094 0.025 0.000 1.016 73 V CA 0.344 62.648 62.300 0.006 0.000 1.097 73 V CB 0.636 32.462 31.823 0.004 0.000 0.947 73 V HN 0.868 nan 8.190 nan 0.000 0.479 74 E N 3.638 123.870 120.200 0.054 0.000 2.102 74 E HA -0.010 4.339 4.350 -0.001 0.000 0.190 74 E C 0.742 177.362 176.600 0.033 0.000 0.971 74 E CA 1.144 57.591 56.400 0.077 0.000 0.821 74 E CB 0.685 30.491 29.700 0.177 0.000 0.777 74 E HN 0.849 nan 8.360 nan 0.000 0.460 75 S N -0.405 115.307 115.700 0.019 0.000 2.615 75 S HA 0.572 5.042 4.470 -0.001 0.000 0.269 75 S C -0.414 174.181 174.600 -0.009 0.000 1.161 75 S CA -0.893 57.306 58.200 -0.002 0.000 0.817 75 S CB 1.026 64.216 63.200 -0.016 0.000 1.131 75 S HN 0.244 nan 8.310 nan 0.000 0.467 76 I N -0.915 119.644 120.570 -0.019 0.000 2.689 76 I HA 0.895 5.065 4.170 -0.001 0.000 0.299 76 I C 0.442 176.533 176.117 -0.044 0.000 1.059 76 I CA -1.085 60.199 61.300 -0.027 0.000 1.055 76 I CB 1.525 39.511 38.000 -0.024 0.000 1.243 76 I HN 0.872 nan 8.210 nan 0.000 0.425 77 G N 2.779 111.546 108.800 -0.055 0.000 2.621 77 G HA2 0.179 4.139 3.960 -0.001 0.000 0.271 77 G HA3 0.179 4.139 3.960 -0.001 0.000 0.271 77 G C -0.537 174.292 174.900 -0.119 0.000 1.236 77 G CA -0.528 44.524 45.100 -0.081 0.000 0.958 77 G HN 0.888 nan 8.290 nan 0.000 0.512 78 E N -0.608 119.504 120.200 -0.147 0.000 2.415 78 E HA 0.344 4.693 4.350 -0.001 0.000 0.263 78 E C 1.268 177.670 176.600 -0.330 0.000 0.995 78 E CA 0.843 57.137 56.400 -0.178 0.000 0.915 78 E CB 0.067 29.680 29.700 -0.145 0.000 0.951 78 E HN 1.008 nan 8.360 nan 0.000 0.449 79 G N 2.839 111.490 108.800 -0.248 0.000 2.176 79 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 79 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 79 G C 0.179 174.989 174.900 -0.150 0.000 0.979 79 G CA 0.108 45.044 45.100 -0.273 0.000 0.641 79 G HN 0.519 nan 8.290 nan 0.000 0.530 80 V N 1.800 121.644 119.914 -0.117 0.000 2.572 80 V HA 0.476 4.595 4.120 -0.001 0.000 0.291 80 V C 1.571 177.671 176.094 0.010 0.000 1.039 80 V CA 1.372 63.669 62.300 -0.005 0.000 1.055 80 V CB 1.276 33.087 31.823 -0.020 0.000 0.969 80 V HN 0.767 nan 8.190 nan 0.000 0.482 81 T N -1.443 113.133 114.554 0.037 0.000 3.004 81 T HA -0.005 4.345 4.350 -0.001 0.000 0.266 81 T C 1.171 175.882 174.700 0.019 0.000 0.986 81 T CA 0.480 62.595 62.100 0.025 0.000 0.902 81 T CB 0.222 69.110 68.868 0.033 0.000 1.118 81 T HN 0.701 nan 8.240 nan 0.000 0.522 82 T N 0.393 114.960 114.554 0.021 0.000 3.022 82 T HA 0.487 4.836 4.350 -0.001 0.000 0.250 82 T C 0.510 175.217 174.700 0.011 0.000 1.060 82 T CA 0.351 62.460 62.100 0.016 0.000 1.013 82 T CB -0.061 68.817 68.868 0.016 0.000 0.982 82 T HN 0.633 nan 8.240 nan 0.000 0.508 83 V N -1.848 118.072 119.914 0.009 0.000 3.159 83 V HA 0.842 4.962 4.120 -0.001 0.000 0.308 83 V C -1.582 174.513 176.094 0.002 0.000 1.190 83 V CA -1.682 60.621 62.300 0.005 0.000 1.037 83 V CB 2.271 34.096 31.823 0.005 0.000 1.060 83 V HN 0.221 nan 8.190 nan 0.000 0.437 84 R N 1.126 121.626 120.500 0.001 0.000 2.808 84 R HA 0.665 5.004 4.340 -0.001 0.000 0.272 84 R C -3.007 173.293 176.300 0.000 0.000 0.995 84 R CA -2.068 54.032 56.100 -0.001 0.000 0.917 84 R CB 2.387 32.686 30.300 -0.001 0.000 1.217 84 R HN 0.519 nan 8.270 nan 0.000 0.471 85 P HA -0.035 nan 4.420 nan 0.000 0.264 85 P C 0.480 177.782 177.300 0.004 0.000 1.183 85 P CA 1.314 64.416 63.100 0.004 0.000 0.763 85 P CB 0.542 32.244 31.700 0.002 0.000 0.807 86 G N 1.958 110.762 108.800 0.006 0.000 2.234 86 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.235 86 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.235 86 G C -0.012 174.888 174.900 0.001 0.000 0.997 86 G CA -0.281 44.821 45.100 0.004 0.000 0.623 86 G HN 0.505 nan 8.290 nan 0.000 0.514 87 D N 1.702 122.102 120.400 0.000 0.000 2.424 87 D HA 0.393 5.032 4.640 -0.001 0.000 0.244 87 D C 0.807 177.105 176.300 -0.004 0.000 1.134 87 D CA 0.351 54.351 54.000 -0.000 0.000 0.881 87 D CB 0.664 41.465 40.800 0.001 0.000 1.191 87 D HN 0.365 nan 8.370 nan 0.000 0.445 88 K N 0.870 121.269 120.400 -0.003 0.000 2.298 88 K HA 0.374 4.693 4.320 -0.001 0.000 0.280 88 K C -0.237 176.361 176.600 -0.002 0.000 1.032 88 K CA -0.511 55.773 56.287 -0.005 0.000 0.958 88 K CB 0.927 33.427 32.500 0.000 0.000 0.978 88 K HN 0.256 nan 8.250 nan 0.000 0.472 89 V N 0.258 120.168 119.914 -0.007 0.000 3.049 89 V HA 0.599 4.718 4.120 -0.001 0.000 0.309 89 V C -0.659 175.434 176.094 -0.002 0.000 1.148 89 V CA -1.119 61.179 62.300 -0.003 0.000 0.990 89 V CB 1.792 33.611 31.823 -0.006 0.000 1.039 89 V HN 0.606 nan 8.190 nan 0.000 0.430 90 I N 2.972 123.546 120.570 0.007 0.000 2.418 90 I HA 0.514 4.683 4.170 -0.001 0.000 0.287 90 I C -2.580 173.541 176.117 0.006 0.000 1.008 90 I CA -2.168 59.141 61.300 0.014 0.000 1.104 90 I CB 2.782 40.803 38.000 0.036 0.000 1.264 90 I HN 0.484 nan 8.210 nan 0.000 0.438 91 P HA 0.184 nan 4.420 nan 0.000 0.271 91 P C -1.094 176.194 177.300 -0.019 0.000 1.218 91 P CA -0.079 63.024 63.100 0.005 0.000 0.780 91 P CB 0.458 32.175 31.700 0.029 0.000 0.901 92 L N 3.692 124.874 121.223 -0.067 0.000 2.295 92 L HA 0.388 4.727 4.340 -0.001 0.000 0.281 92 L C 1.296 178.049 176.870 -0.196 0.000 1.018 92 L CA -0.612 54.104 54.840 -0.207 0.000 0.841 92 L CB 0.469 42.392 42.059 -0.227 0.000 1.218 92 L HN 0.405 nan 8.230 nan 0.000 0.424 93 F N 0.091 119.910 119.950 -0.219 0.000 2.365 93 F HA 0.051 4.577 4.527 -0.001 0.000 0.300 93 F C 0.737 176.434 175.800 -0.173 0.000 1.090 93 F CA 0.122 58.014 58.000 -0.181 0.000 1.408 93 F CB -0.373 38.541 39.000 -0.143 0.000 1.060 93 F HN 0.281 nan 8.300 nan 0.000 0.534 94 T N 4.429 118.512 114.554 -0.786 0.000 2.772 94 T HA 0.360 4.709 4.350 -0.001 0.000 0.288 94 T C -2.464 172.049 174.700 -0.313 0.000 0.994 94 T CA -1.490 60.337 62.100 -0.456 0.000 0.951 94 T CB 1.705 70.263 68.868 -0.517 0.000 0.933 94 T HN -0.074 nan 8.240 nan 0.000 0.447 95 P HA 0.235 nan 4.420 nan 0.000 0.275 95 P C -0.816 176.423 177.300 -0.102 0.000 1.266 95 P CA -0.620 62.396 63.100 -0.139 0.000 0.793 95 P CB 0.752 32.382 31.700 -0.117 0.000 1.074 96 Q N -0.079 119.680 119.800 -0.069 0.000 2.891 96 Q HA 0.245 4.585 4.340 -0.001 0.000 0.242 96 Q C 0.704 176.681 176.000 -0.038 0.000 0.959 96 Q CA -0.460 55.321 55.803 -0.037 0.000 0.707 96 Q CB 0.043 28.778 28.738 -0.005 0.000 1.283 96 Q HN 0.610 nan 8.270 nan 0.000 0.480 97 C N 0.832 120.102 119.300 -0.050 0.000 2.446 97 C HA 0.339 4.799 4.460 -0.001 0.000 0.279 97 C C 1.664 176.630 174.990 -0.039 0.000 1.366 97 C CA 0.912 59.898 59.018 -0.053 0.000 1.763 97 C CB -0.993 26.706 27.740 -0.068 0.000 1.929 97 C HN 1.044 nan 8.230 nan 0.000 0.509 98 G N 0.598 109.383 108.800 -0.024 0.000 2.199 98 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 98 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 98 G C 0.865 175.757 174.900 -0.012 0.000 0.982 98 G CA 0.768 45.862 45.100 -0.011 0.000 0.632 98 G HN 0.629 nan 8.290 nan 0.000 0.529 99 K N -0.544 119.842 120.400 -0.023 0.000 2.435 99 K HA 0.270 4.589 4.320 -0.001 0.000 0.199 99 K C 1.677 178.266 176.600 -0.019 0.000 1.153 99 K CA 0.442 56.715 56.287 -0.022 0.000 0.974 99 K CB 0.628 33.107 32.500 -0.034 0.000 0.997 99 K HN 0.694 nan 8.250 nan 0.000 0.547 100 C N 0.266 119.552 119.300 -0.024 0.000 2.563 100 C HA 0.342 4.802 4.460 -0.001 0.000 0.358 100 C C 1.825 176.814 174.990 -0.002 0.000 1.336 100 C CA -0.757 58.247 59.018 -0.023 0.000 2.454 100 C CB 1.146 28.859 27.740 -0.045 0.000 2.448 100 C HN 0.458 nan 8.230 nan 0.000 0.670 101 R N 0.513 121.014 120.500 0.002 0.000 2.105 101 R HA -0.081 4.258 4.340 -0.001 0.000 0.239 101 R C 1.818 178.153 176.300 0.057 0.000 1.135 101 R CA 2.124 58.242 56.100 0.029 0.000 0.967 101 R CB -0.343 29.972 30.300 0.024 0.000 0.861 101 R HN 0.809 nan 8.270 nan 0.000 0.442 102 V N -0.435 119.496 119.914 0.028 0.000 2.307 102 V HA -0.295 3.825 4.120 -0.001 0.000 0.245 102 V C 2.451 178.589 176.094 0.074 0.000 1.045 102 V CA 1.680 64.004 62.300 0.041 0.000 1.024 102 V CB -0.474 31.354 31.823 0.008 0.000 0.651 102 V HN 0.521 nan 8.190 nan 0.000 0.449 103 C N -0.111 119.214 119.300 0.040 0.000 2.413 103 C HA -0.157 4.302 4.460 -0.001 0.000 0.277 103 C C 2.720 177.745 174.990 0.058 0.000 1.265 103 C CA 1.056 60.099 59.018 0.042 0.000 1.752 103 C CB -1.030 26.717 27.740 0.012 0.000 1.998 103 C HN 0.524 nan 8.230 nan 0.000 0.489 104 K N -0.866 119.569 120.400 0.058 0.000 2.296 104 K HA -0.040 4.279 4.320 -0.001 0.000 0.200 104 K C 0.949 177.590 176.600 0.067 0.000 1.048 104 K CA 0.222 56.539 56.287 0.050 0.000 0.966 104 K CB -0.171 32.350 32.500 0.034 0.000 0.754 104 K HN 0.617 nan 8.250 nan 0.000 0.466 105 H N 1.117 120.195 119.070 0.015 0.000 2.732 105 H HA 0.019 4.575 4.556 -0.001 0.000 0.351 105 H C -1.980 173.362 175.328 0.023 0.000 1.090 105 H CA -1.460 54.599 56.048 0.018 0.000 1.431 105 H CB 1.560 31.334 29.762 0.020 0.000 1.447 105 H HN -0.138 nan 8.280 nan 0.000 0.582 106 P HA -0.126 nan 4.420 nan 0.000 0.216 106 P C 0.773 178.141 177.300 0.115 0.000 1.150 106 P CA 1.371 64.443 63.100 -0.046 0.000 0.837 106 P CB 0.454 32.066 31.700 -0.147 0.000 0.786 107 E N -1.103 119.291 120.200 0.324 0.000 2.290 107 E HA 0.124 4.473 4.350 -0.001 0.000 0.197 107 E C 1.355 178.056 176.600 0.167 0.000 0.948 107 E CA 0.150 56.683 56.400 0.222 0.000 0.895 107 E CB -0.344 29.477 29.700 0.203 0.000 0.865 107 E HN 0.114 nan 8.360 nan 0.000 0.486 108 G N 2.778 111.697 108.800 0.198 0.000 2.432 108 G HA2 0.008 3.967 3.960 -0.001 0.000 0.239 108 G HA3 0.008 3.967 3.960 -0.001 0.000 0.239 108 G C 0.558 175.518 174.900 0.099 0.000 1.291 108 G CA -0.086 45.049 45.100 0.059 0.000 0.863 108 G HN 0.193 nan 8.290 nan 0.000 0.560 109 N N 0.766 119.530 118.700 0.107 0.000 2.168 109 N HA 0.010 4.750 4.740 -0.001 0.000 0.216 109 N C 0.018 175.636 175.510 0.180 0.000 1.259 109 N CA -0.450 52.682 53.050 0.137 0.000 0.902 109 N CB 0.310 38.890 38.487 0.156 0.000 1.079 109 N HN 0.289 nan 8.380 nan 0.000 0.507 110 F N 3.431 123.377 119.950 -0.007 0.000 2.652 110 F HA 0.300 4.827 4.527 -0.001 0.000 0.352 110 F C 0.507 176.291 175.800 -0.027 0.000 1.259 110 F CA -1.696 56.292 58.000 -0.020 0.000 1.249 110 F CB -0.870 38.118 39.000 -0.020 0.000 1.628 110 F HN 0.098 nan 8.300 nan 0.000 0.654 111 C N 5.750 124.976 119.300 -0.124 0.000 2.538 111 C HA -0.012 4.447 4.460 -0.001 0.000 0.408 111 C C 2.044 176.838 174.990 -0.327 0.000 1.421 111 C CA -0.351 58.563 59.018 -0.175 0.000 1.642 111 C CB -0.803 26.860 27.740 -0.128 0.000 2.553 111 C HN 0.858 nan 8.230 nan 0.000 0.604 112 L N 4.518 125.601 121.223 -0.232 0.000 2.450 112 L HA -0.066 4.273 4.340 -0.001 0.000 0.224 112 L C 2.151 178.886 176.870 -0.224 0.000 1.149 112 L CA 1.032 55.727 54.840 -0.241 0.000 0.816 112 L CB -0.543 41.432 42.059 -0.140 0.000 0.932 112 L HN 0.705 nan 8.230 nan 0.000 0.449 113 K N 0.692 120.973 120.400 -0.199 0.000 2.487 113 K HA 0.026 4.346 4.320 -0.001 0.000 0.192 113 K C 0.346 176.838 176.600 -0.180 0.000 1.027 113 K CA -0.070 56.122 56.287 -0.159 0.000 1.054 113 K CB -0.764 31.663 32.500 -0.122 0.000 0.824 113 K HN 0.525 nan 8.250 nan 0.000 0.510 114 N N 1.063 119.600 118.700 -0.273 0.000 2.345 114 N HA -0.118 4.621 4.740 -0.001 0.000 0.243 114 N C -0.031 175.384 175.510 -0.159 0.000 1.246 114 N CA 0.170 53.069 53.050 -0.252 0.000 0.863 114 N CB 0.480 38.692 38.487 -0.458 0.000 1.096 114 N HN -0.194 nan 8.380 nan 0.000 0.446 115 D N 0.933 121.282 120.400 -0.085 0.000 2.615 115 D HA 0.175 4.815 4.640 -0.001 0.000 0.236 115 D C 0.333 176.630 176.300 -0.005 0.000 1.233 115 D CA -0.179 53.795 54.000 -0.043 0.000 0.829 115 D CB -0.198 40.583 40.800 -0.032 0.000 1.024 115 D HN 0.640 nan 8.370 nan 0.000 0.490 116 L N -0.914 120.336 121.223 0.044 0.000 2.349 116 L HA 0.120 4.460 4.340 -0.001 0.000 0.200 116 L C 2.119 179.087 176.870 0.163 0.000 1.064 116 L CA 0.355 55.277 54.840 0.138 0.000 0.821 116 L CB -0.066 42.187 42.059 0.323 0.000 1.027 116 L HN -0.042 nan 8.230 nan 0.000 0.476 117 S N -0.138 115.681 115.700 0.199 0.000 2.353 117 S HA -0.033 4.436 4.470 -0.001 0.000 0.222 117 S C 0.886 175.535 174.600 0.082 0.000 1.035 117 S CA 1.253 59.556 58.200 0.171 0.000 1.025 117 S CB -0.078 63.206 63.200 0.140 0.000 0.902 117 S HN 0.252 nan 8.310 nan 0.000 0.440 118 M N 1.744 121.372 119.600 0.047 0.000 1.986 118 M HA 0.318 4.797 4.480 -0.001 0.000 0.247 118 M C -3.038 173.278 176.300 0.026 0.000 0.851 118 M CA -1.644 53.675 55.300 0.031 0.000 0.785 118 M CB 1.350 33.961 32.600 0.018 0.000 1.554 118 M HN -0.095 nan 8.290 nan 0.000 0.361 119 P HA 0.204 nan 4.420 nan 0.000 0.267 119 P C 0.151 177.470 177.300 0.032 0.000 1.209 119 P CA 0.083 63.207 63.100 0.040 0.000 0.763 119 P CB 0.885 32.624 31.700 0.064 0.000 0.816 120 R N 2.113 122.639 120.500 0.043 0.000 2.225 120 R HA 0.194 4.533 4.340 -0.001 0.000 0.194 120 R C 1.111 177.485 176.300 0.124 0.000 0.957 120 R CA 0.516 56.654 56.100 0.064 0.000 1.042 120 R CB -0.070 30.266 30.300 0.060 0.000 1.004 120 R HN 0.774 nan 8.270 nan 0.000 0.509 121 G N 2.317 111.202 108.800 0.142 0.000 2.295 121 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.287 121 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.287 121 G C 0.087 175.204 174.900 0.362 0.000 1.055 121 G CA 0.794 46.053 45.100 0.266 0.000 0.922 121 G HN 0.457 nan 8.290 nan 0.000 0.503 122 T N -3.481 111.178 114.554 0.175 0.000 2.831 122 T HA 0.803 5.153 4.350 -0.001 0.000 0.287 122 T C 0.718 175.293 174.700 -0.208 0.000 1.070 122 T CA -1.155 60.961 62.100 0.026 0.000 1.010 122 T CB 1.542 70.429 68.868 0.031 0.000 1.264 122 T HN 0.143 nan 8.240 nan 0.000 0.532 123 M N 1.371 120.737 119.600 -0.390 0.000 2.113 123 M HA 0.205 4.684 4.480 -0.001 0.000 0.288 123 M C 1.734 177.946 176.300 -0.146 0.000 1.225 123 M CA -0.189 54.925 55.300 -0.311 0.000 1.148 123 M CB 0.035 32.457 32.600 -0.296 0.000 1.388 123 M HN 0.714 nan 8.290 nan 0.000 0.469 124 Q N 1.117 120.850 119.800 -0.111 0.000 2.181 124 Q HA -0.181 4.158 4.340 -0.001 0.000 0.205 124 Q C 1.055 177.019 176.000 -0.060 0.000 0.980 124 Q CA 1.766 57.523 55.803 -0.076 0.000 0.862 124 Q CB -0.543 28.154 28.738 -0.068 0.000 0.905 124 Q HN 0.738 nan 8.270 nan 0.000 0.429 125 D N -1.241 119.122 120.400 -0.061 0.000 2.363 125 D HA 0.023 4.662 4.640 -0.001 0.000 0.226 125 D C 1.049 177.329 176.300 -0.034 0.000 1.020 125 D CA 0.861 54.836 54.000 -0.042 0.000 0.892 125 D CB -0.280 40.500 40.800 -0.035 0.000 0.900 125 D HN 0.277 nan 8.370 nan 0.000 0.531 126 G N -0.341 108.437 108.800 -0.037 0.000 2.159 126 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.256 126 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.256 126 G C 0.422 175.319 174.900 -0.006 0.000 0.977 126 G CA 0.723 45.815 45.100 -0.012 0.000 0.652 126 G HN 0.892 nan 8.290 nan 0.000 0.531 127 T N -2.559 111.976 114.554 -0.031 0.000 2.910 127 T HA 0.776 5.126 4.350 -0.001 0.000 0.287 127 T C -0.101 174.581 174.700 -0.030 0.000 1.050 127 T CA 0.345 62.434 62.100 -0.019 0.000 1.011 127 T CB 2.227 71.084 68.868 -0.019 0.000 1.195 127 T HN 1.102 nan 8.240 nan 0.000 0.540 128 S N -0.771 114.950 115.700 0.035 0.000 2.549 128 S HA 0.467 4.937 4.470 -0.001 0.000 0.297 128 S C 0.678 175.351 174.600 0.121 0.000 1.115 128 S CA -0.942 57.361 58.200 0.172 0.000 1.059 128 S CB 0.937 64.260 63.200 0.206 0.000 1.046 128 S HN 0.654 nan 8.310 nan 0.000 0.506 129 R N 1.987 122.594 120.500 0.178 0.000 2.334 129 R HA 0.212 4.551 4.340 -0.001 0.000 0.216 129 R C -0.872 175.289 176.300 -0.230 0.000 0.905 129 R CA 0.255 56.276 56.100 -0.131 0.000 1.064 129 R CB -0.343 29.798 30.300 -0.266 0.000 1.046 129 R HN 0.499 nan 8.270 nan 0.000 0.508 130 F N 0.834 120.812 119.950 0.048 0.000 2.436 130 F HA 0.307 4.833 4.527 -0.001 0.000 0.340 130 F C 0.718 176.511 175.800 -0.012 0.000 1.113 130 F CA -0.854 57.129 58.000 -0.029 0.000 1.022 130 F CB 1.772 40.691 39.000 -0.135 0.000 1.128 130 F HN -0.204 nan 8.300 nan 0.000 0.466 131 T N -0.648 114.031 114.554 0.208 0.000 2.893 131 T HA 0.559 4.909 4.350 -0.001 0.000 0.293 131 T C -1.265 173.515 174.700 0.134 0.000 1.027 131 T CA -0.860 61.321 62.100 0.135 0.000 0.988 131 T CB 1.417 70.345 68.868 0.099 0.000 1.043 131 T HN 0.756 nan 8.240 nan 0.000 0.461 132 C N 4.241 123.625 119.300 0.140 0.000 2.381 132 C HA 0.655 5.114 4.460 -0.001 0.000 0.328 132 C C 0.702 175.818 174.990 0.211 0.000 1.190 132 C CA -0.441 58.689 59.018 0.186 0.000 1.369 132 C CB -0.785 27.094 27.740 0.231 0.000 2.029 132 C HN 1.159 nan 8.230 nan 0.000 0.448 133 R N 4.338 124.930 120.500 0.154 0.000 3.188 133 R HA -0.191 4.148 4.340 -0.001 0.000 0.247 133 R C 1.307 177.666 176.300 0.099 0.000 0.918 133 R CA 0.959 57.126 56.100 0.113 0.000 0.629 133 R CB -1.639 28.721 30.300 0.100 0.000 1.087 133 R HN 1.829 nan 8.270 nan 0.000 0.462 134 G N -0.484 108.370 108.800 0.089 0.000 2.270 134 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.268 134 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.268 134 G C 0.195 175.146 174.900 0.084 0.000 0.982 134 G CA 1.063 46.207 45.100 0.075 0.000 0.628 134 G HN 0.432 nan 8.290 nan 0.000 0.544 135 K N 1.982 122.453 120.400 0.118 0.000 2.276 135 K HA 0.401 4.720 4.320 -0.001 0.000 0.283 135 K C -2.314 174.347 176.600 0.101 0.000 1.044 135 K CA -1.637 54.726 56.287 0.126 0.000 0.944 135 K CB 1.409 34.032 32.500 0.204 0.000 1.012 135 K HN 0.111 nan 8.250 nan 0.000 0.472 136 P HA 0.097 nan 4.420 nan 0.000 0.271 136 P C -0.629 176.655 177.300 -0.027 0.000 1.216 136 P CA -0.075 63.036 63.100 0.019 0.000 0.771 136 P CB 0.558 32.243 31.700 -0.026 0.000 0.864 137 I N 3.368 123.934 120.570 -0.007 0.000 2.404 137 I HA 0.279 4.449 4.170 -0.001 0.000 0.293 137 I C 0.955 177.075 176.117 0.005 0.000 0.992 137 I CA -1.024 60.236 61.300 -0.067 0.000 1.149 137 I CB 0.251 38.159 38.000 -0.154 0.000 1.315 137 I HN 0.409 nan 8.210 nan 0.000 0.446 138 H N 4.766 123.878 119.070 0.070 0.000 2.771 138 H HA 0.201 4.756 4.556 -0.001 0.000 0.364 138 H C 0.330 175.781 175.328 0.205 0.000 1.133 138 H CA 0.438 56.593 56.048 0.177 0.000 1.423 138 H CB 0.572 30.414 29.762 0.133 0.000 1.425 138 H HN 0.421 nan 8.280 nan 0.000 0.606 139 H N 0.715 120.004 119.070 0.364 0.000 2.509 139 H HA 0.131 4.686 4.556 -0.001 0.000 0.359 139 H C -0.737 174.792 175.328 0.335 0.000 1.253 139 H CA -0.198 56.061 56.048 0.352 0.000 1.373 139 H CB 1.072 31.007 29.762 0.288 0.000 1.555 139 H HN 0.367 nan 8.280 nan 0.000 0.586 140 F N 1.493 121.579 119.950 0.226 0.000 2.499 140 F HA 0.191 4.718 4.527 -0.001 0.000 0.333 140 F C -0.012 175.857 175.800 0.115 0.000 1.138 140 F CA -0.874 57.196 58.000 0.116 0.000 0.945 140 F CB 0.085 39.108 39.000 0.039 0.000 1.181 140 F HN 0.554 nan 8.300 nan 0.000 0.435 141 L N 5.975 126.978 121.223 -0.367 0.000 3.976 141 L HA -0.276 4.063 4.340 -0.001 0.000 0.418 141 L C 1.184 178.007 176.870 -0.078 0.000 1.177 141 L CA 0.854 55.499 54.840 -0.325 0.000 0.968 141 L CB -1.967 39.741 42.059 -0.585 0.000 1.933 141 L HN 1.179 nan 8.230 nan 0.000 0.976 142 G N -0.885 107.927 108.800 0.020 0.000 2.203 142 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.263 142 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.263 142 G C 0.697 175.659 174.900 0.104 0.000 1.012 142 G CA 1.473 46.605 45.100 0.053 0.000 0.749 142 G HN 0.714 nan 8.290 nan 0.000 0.512 143 T N -4.942 109.698 114.554 0.144 0.000 3.272 143 T HA 0.465 4.814 4.350 -0.001 0.000 0.247 143 T C 1.192 176.017 174.700 0.209 0.000 0.990 143 T CA 1.088 63.276 62.100 0.147 0.000 1.213 143 T CB 0.220 69.158 68.868 0.117 0.000 1.124 143 T HN 1.307 nan 8.240 nan 0.000 0.401 144 S N 1.981 117.810 115.700 0.214 0.000 3.527 144 S HA -0.131 4.338 4.470 -0.001 0.000 0.409 144 S C 0.868 175.519 174.600 0.085 0.000 0.900 144 S CA 0.715 59.015 58.200 0.167 0.000 1.320 144 S CB -1.772 61.580 63.200 0.253 0.000 0.915 144 S HN 1.086 nan 8.310 nan 0.000 0.575 145 T N -2.517 112.030 114.554 -0.011 0.000 3.107 145 T HA 0.254 4.603 4.350 -0.001 0.000 0.249 145 T C 0.387 175.176 174.700 0.148 0.000 1.096 145 T CA -0.047 62.061 62.100 0.013 0.000 1.012 145 T CB -0.179 68.687 68.868 -0.002 0.000 0.977 145 T HN 0.323 nan 8.240 nan 0.000 0.527 146 F N 3.083 123.081 119.950 0.079 0.000 2.666 146 F HA 0.675 5.202 4.527 -0.001 0.000 0.362 146 F C 0.789 176.639 175.800 0.083 0.000 1.190 146 F CA -1.423 56.670 58.000 0.156 0.000 1.328 146 F CB -1.184 37.878 39.000 0.104 0.000 1.682 146 F HN 0.195 nan 8.300 nan 0.000 0.623 147 S N -0.338 115.367 115.700 0.008 0.000 2.543 147 S HA 0.245 4.715 4.470 -0.001 0.000 0.274 147 S C 0.544 174.937 174.600 -0.344 0.000 1.149 147 S CA -0.552 57.585 58.200 -0.105 0.000 0.866 147 S CB 1.279 64.473 63.200 -0.010 0.000 1.111 147 S HN 0.390 nan 8.310 nan 0.000 0.457 148 Q N 0.848 120.497 119.800 -0.251 0.000 2.124 148 Q HA -0.005 4.335 4.340 -0.001 0.000 0.202 148 Q C -0.606 174.987 176.000 -0.678 0.000 0.977 148 Q CA 1.470 57.004 55.803 -0.448 0.000 0.850 148 Q CB 0.055 28.759 28.738 -0.057 0.000 0.901 148 Q HN 0.665 nan 8.270 nan 0.000 0.429 149 Y N -1.467 118.766 120.300 -0.112 0.000 2.477 149 Y HA 0.409 4.959 4.550 -0.001 0.000 0.347 149 Y C -0.061 175.885 175.900 0.077 0.000 0.981 149 Y CA -0.712 57.358 58.100 -0.050 0.000 1.033 149 Y CB 2.409 40.866 38.460 -0.006 0.000 1.245 149 Y HN -0.298 nan 8.280 nan 0.000 0.455 150 T N 1.466 116.135 114.554 0.191 0.000 2.887 150 T HA 0.788 5.137 4.350 -0.001 0.000 0.292 150 T C -1.800 172.955 174.700 0.092 0.000 1.087 150 T CA -0.568 61.674 62.100 0.236 0.000 1.009 150 T CB 1.221 70.240 68.868 0.252 0.000 1.203 150 T HN 0.339 nan 8.240 nan 0.000 0.518 151 V N 3.213 123.133 119.914 0.010 0.000 2.487 151 V HA 0.727 4.847 4.120 -0.001 0.000 0.298 151 V C -0.147 175.973 176.094 0.043 0.000 1.028 151 V CA -0.665 61.629 62.300 -0.011 0.000 0.860 151 V CB 1.351 33.115 31.823 -0.097 0.000 0.991 151 V HN 0.846 nan 8.190 nan 0.000 0.427 152 V N 0.411 120.339 119.914 0.024 0.000 2.914 152 V HA 0.671 4.790 4.120 -0.001 0.000 0.314 152 V C -0.364 175.724 176.094 -0.011 0.000 1.084 152 V CA -0.904 61.408 62.300 0.020 0.000 0.963 152 V CB 2.115 33.957 31.823 0.031 0.000 1.025 152 V HN 0.738 nan 8.190 nan 0.000 0.432 153 D N 1.920 122.304 120.400 -0.026 0.000 2.423 153 D HA 0.028 4.667 4.640 -0.001 0.000 0.238 153 D C 0.951 177.247 176.300 -0.007 0.000 1.142 153 D CA 0.626 54.614 54.000 -0.021 0.000 0.884 153 D CB 1.848 42.624 40.800 -0.040 0.000 1.199 153 D HN 0.963 nan 8.370 nan 0.000 0.438 154 E N 1.659 121.867 120.200 0.014 0.000 2.130 154 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 154 E C 1.966 178.563 176.600 -0.005 0.000 0.998 154 E CA 1.029 57.440 56.400 0.018 0.000 0.806 154 E CB -0.075 29.660 29.700 0.059 0.000 0.738 154 E HN 0.650 nan 8.360 nan 0.000 0.459 155 I N -1.873 118.683 120.570 -0.023 0.000 3.176 155 I HA -0.013 4.157 4.170 -0.001 0.000 0.275 155 I C 1.014 177.102 176.117 -0.050 0.000 1.298 155 I CA 0.743 62.020 61.300 -0.040 0.000 1.445 155 I CB 0.224 38.190 38.000 -0.057 0.000 1.075 155 I HN -0.107 nan 8.210 nan 0.000 0.482 156 S N 0.653 116.327 115.700 -0.044 0.000 2.588 156 S HA 0.425 4.895 4.470 -0.001 0.000 0.245 156 S C -0.093 174.485 174.600 -0.036 0.000 1.021 156 S CA -0.284 57.885 58.200 -0.052 0.000 1.006 156 S CB 0.526 63.701 63.200 -0.043 0.000 0.830 156 S HN 0.297 nan 8.310 nan 0.000 0.468 157 V N 1.242 121.141 119.914 -0.026 0.000 2.851 157 V HA 0.834 4.954 4.120 -0.001 0.000 0.307 157 V C -1.590 174.499 176.094 -0.009 0.000 1.129 157 V CA -0.629 61.662 62.300 -0.014 0.000 0.932 157 V CB 1.918 33.738 31.823 -0.004 0.000 1.024 157 V HN 0.270 nan 8.190 nan 0.000 0.426 158 A N 5.367 128.185 122.820 -0.003 0.000 2.355 158 A HA 0.728 5.047 4.320 -0.001 0.000 0.317 158 A C -0.547 177.043 177.584 0.010 0.000 1.094 158 A CA -0.751 51.291 52.037 0.007 0.000 0.764 158 A CB 1.354 20.364 19.000 0.017 0.000 1.230 158 A HN 0.875 nan 8.150 nan 0.000 0.448 159 K N 2.638 123.045 120.400 0.011 0.000 2.368 159 K HA 0.464 4.784 4.320 -0.001 0.000 0.282 159 K C -0.350 176.259 176.600 0.015 0.000 1.035 159 K CA -0.056 56.238 56.287 0.011 0.000 0.973 159 K CB 0.159 32.664 32.500 0.009 0.000 0.957 159 K HN 0.701 nan 8.250 nan 0.000 0.474 160 I N -0.703 119.875 120.570 0.014 0.000 3.206 160 I HA 0.360 4.529 4.170 -0.001 0.000 0.313 160 I C -0.363 175.763 176.117 0.015 0.000 1.103 160 I CA -1.245 60.066 61.300 0.018 0.000 0.985 160 I CB 1.390 39.404 38.000 0.024 0.000 1.240 160 I HN 0.496 nan 8.210 nan 0.000 0.464 161 D N 2.108 122.519 120.400 0.018 0.000 2.581 161 D HA 0.016 4.656 4.640 -0.001 0.000 0.238 161 D C 1.170 177.477 176.300 0.012 0.000 1.145 161 D CA 0.780 54.787 54.000 0.013 0.000 0.866 161 D CB 1.619 42.427 40.800 0.015 0.000 1.151 161 D HN 0.740 nan 8.370 nan 0.000 0.500 162 A N 4.066 126.890 122.820 0.006 0.000 2.076 162 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 162 A C 1.910 179.497 177.584 0.006 0.000 1.160 162 A CA 1.808 53.848 52.037 0.005 0.000 0.653 162 A CB -0.189 18.812 19.000 0.002 0.000 0.801 162 A HN 0.634 nan 8.150 nan 0.000 0.455 163 A N 0.093 122.915 122.820 0.005 0.000 2.275 163 A HA 0.390 4.710 4.320 -0.001 0.000 0.212 163 A C 1.193 178.786 177.584 0.016 0.000 1.201 163 A CA 0.564 52.603 52.037 0.004 0.000 0.843 163 A CB -0.614 18.382 19.000 -0.008 0.000 0.873 163 A HN 0.690 nan 8.150 nan 0.000 0.492 164 S N 1.488 117.205 115.700 0.029 0.000 2.564 164 S HA 0.403 4.873 4.470 -0.001 0.000 0.278 164 S C -2.688 171.946 174.600 0.057 0.000 1.333 164 S CA -1.246 56.990 58.200 0.059 0.000 1.048 164 S CB 0.454 63.692 63.200 0.064 0.000 0.900 164 S HN 0.246 nan 8.310 nan 0.000 0.505 165 P HA 0.223 nan 4.420 nan 0.000 0.277 165 P C 0.633 177.951 177.300 0.030 0.000 1.354 165 P CA -0.443 62.697 63.100 0.065 0.000 0.891 165 P CB 0.482 32.245 31.700 0.105 0.000 1.058 166 L N 2.612 123.846 121.223 0.019 0.000 2.191 166 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 166 L C 2.408 179.280 176.870 0.004 0.000 1.103 166 L CA 1.393 56.237 54.840 0.006 0.000 0.769 166 L CB -0.715 41.349 42.059 0.008 0.000 0.908 166 L HN 0.384 nan 8.230 nan 0.000 0.438 167 E N 1.098 121.307 120.200 0.015 0.000 2.409 167 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 167 E C 1.355 177.946 176.600 -0.014 0.000 1.024 167 E CA 1.099 57.509 56.400 0.017 0.000 0.861 167 E CB 0.064 29.780 29.700 0.026 0.000 0.788 167 E HN 0.543 nan 8.360 nan 0.000 0.521 168 K N 0.382 120.751 120.400 -0.052 0.000 2.325 168 K HA 0.074 4.393 4.320 -0.001 0.000 0.203 168 K C 2.219 178.669 176.600 -0.250 0.000 1.128 168 K CA 0.841 57.040 56.287 -0.146 0.000 0.931 168 K CB 0.342 32.748 32.500 -0.157 0.000 1.125 168 K HN 0.088 nan 8.250 nan 0.000 0.487 169 V N 0.798 120.571 119.914 -0.235 0.000 3.141 169 V HA -0.157 3.963 4.120 -0.001 0.000 0.265 169 V C 2.418 178.457 176.094 -0.093 0.000 1.126 169 V CA 1.072 63.229 62.300 -0.239 0.000 1.141 169 V CB -1.551 30.179 31.823 -0.155 0.000 0.743 169 V HN 0.452 nan 8.190 nan 0.000 0.492 170 C N 0.027 119.297 119.300 -0.049 0.000 2.403 170 C HA -0.147 4.313 4.460 -0.001 0.000 0.279 170 C C 2.409 177.413 174.990 0.023 0.000 1.269 170 C CA 0.948 59.967 59.018 0.002 0.000 1.774 170 C CB -1.976 25.775 27.740 0.019 0.000 1.993 170 C HN 0.581 nan 8.230 nan 0.000 0.496 171 L N 0.472 121.691 121.223 -0.007 0.000 2.265 171 L HA -0.036 4.304 4.340 -0.001 0.000 0.215 171 L C 2.720 179.671 176.870 0.135 0.000 1.117 171 L CA 1.277 56.144 54.840 0.046 0.000 0.782 171 L CB -0.498 41.568 42.059 0.011 0.000 0.914 171 L HN 0.349 nan 8.230 nan 0.000 0.441 172 I N -0.133 120.496 120.570 0.099 0.000 2.756 172 I HA -0.150 4.019 4.170 -0.001 0.000 0.262 172 I C 2.411 178.721 176.117 0.322 0.000 1.225 172 I CA 0.986 62.400 61.300 0.191 0.000 1.472 172 I CB -0.505 37.558 38.000 0.104 0.000 1.094 172 I HN 0.242 nan 8.210 nan 0.000 0.454 173 G N -0.832 108.121 108.800 0.255 0.000 2.534 173 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 173 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 173 G C 1.213 176.401 174.900 0.480 0.000 1.128 173 G CA 0.933 46.204 45.100 0.285 0.000 0.784 173 G HN 0.505 nan 8.290 nan 0.000 0.542 174 C N -2.546 117.048 119.300 0.490 0.000 3.269 174 C HA 0.449 4.909 4.460 -0.001 0.000 0.227 174 C C 2.882 178.123 174.990 0.418 0.000 2.518 174 C CA 1.519 60.910 59.018 0.623 0.000 1.174 174 C CB -0.461 27.484 27.740 0.341 0.000 1.363 174 C HN 0.352 nan 8.230 nan 0.000 0.689 175 G N 0.656 109.599 108.800 0.238 0.000 2.491 175 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 175 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 175 G C 1.353 176.330 174.900 0.128 0.000 1.180 175 G CA 1.623 46.821 45.100 0.163 0.000 0.774 175 G HN 0.632 nan 8.290 nan 0.000 0.562 176 F N 2.097 122.060 119.950 0.022 0.000 2.084 176 F HA -0.061 4.465 4.527 -0.000 0.000 0.296 176 F C 2.957 178.713 175.800 -0.073 0.000 1.111 176 F CA 1.999 59.957 58.000 -0.070 0.000 1.224 176 F CB -0.408 38.482 39.000 -0.183 0.000 0.991 176 F HN 0.160 nan 8.300 nan 0.000 0.471 177 S N -0.242 115.377 115.700 -0.135 0.000 2.368 177 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 177 S C 1.946 176.425 174.600 -0.202 0.000 1.030 177 S CA 1.713 59.756 58.200 -0.261 0.000 0.999 177 S CB -0.818 62.136 63.200 -0.411 0.000 0.844 177 S HN 0.498 nan 8.310 nan 0.000 0.459 178 T N 1.769 116.261 114.554 -0.104 0.000 2.622 178 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 178 T C 2.091 176.734 174.700 -0.095 0.000 1.047 178 T CA 1.536 63.628 62.100 -0.013 0.000 1.159 178 T CB -1.017 67.961 68.868 0.184 0.000 0.863 178 T HN 0.555 nan 8.240 nan 0.000 0.422 179 G N -0.344 108.376 108.800 -0.132 0.000 2.459 179 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 179 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 179 G C 1.407 176.136 174.900 -0.284 0.000 1.183 179 G CA 0.878 45.865 45.100 -0.187 0.000 0.776 179 G HN 0.507 nan 8.290 nan 0.000 0.552 180 Y N 1.768 121.719 120.300 -0.582 0.000 2.114 180 Y HA -0.033 4.517 4.550 0.000 0.000 0.284 180 Y C 2.917 178.611 175.900 -0.343 0.000 1.143 180 Y CA 1.849 59.600 58.100 -0.581 0.000 1.135 180 Y CB -0.570 37.227 38.460 -1.106 0.000 0.980 180 Y HN 0.146 nan 8.280 nan 0.000 0.499 181 G N -1.347 107.379 108.800 -0.124 0.000 2.442 181 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 181 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 181 G C 1.851 176.510 174.900 -0.401 0.000 1.141 181 G CA 1.111 45.925 45.100 -0.478 0.000 0.763 181 G HN 0.438 nan 8.290 nan 0.000 0.554 182 S N 0.888 116.434 115.700 -0.258 0.000 2.383 182 S HA -0.067 4.403 4.470 -0.001 0.000 0.229 182 S C 2.719 177.312 174.600 -0.012 0.000 1.030 182 S CA 1.328 59.470 58.200 -0.096 0.000 1.002 182 S CB -0.295 62.906 63.200 0.001 0.000 0.829 182 S HN 0.619 nan 8.310 nan 0.000 0.467 183 A N 0.728 123.402 122.820 -0.243 0.000 1.855 183 A HA 0.057 4.377 4.320 -0.001 0.000 0.213 183 A C 2.295 179.724 177.584 -0.259 0.000 1.195 183 A CA 1.256 53.132 52.037 -0.268 0.000 0.610 183 A CB -0.684 18.002 19.000 -0.524 0.000 0.837 183 A HN 0.344 nan 8.150 nan 0.000 0.444 184 V N -0.371 119.322 119.914 -0.369 0.000 2.649 184 V HA -0.066 4.053 4.120 -0.001 0.000 0.248 184 V C 2.358 178.318 176.094 -0.223 0.000 1.054 184 V CA 2.181 64.290 62.300 -0.318 0.000 1.073 184 V CB -0.313 31.274 31.823 -0.393 0.000 0.699 184 V HN 0.635 nan 8.190 nan 0.000 0.463 185 K N -0.677 119.564 120.400 -0.265 0.000 2.306 185 K HA 0.072 4.391 4.320 -0.001 0.000 0.200 185 K C 1.920 178.421 176.600 -0.166 0.000 1.083 185 K CA 0.619 56.762 56.287 -0.241 0.000 0.959 185 K CB 0.579 32.815 32.500 -0.439 0.000 0.994 185 K HN 0.209 nan 8.250 nan 0.000 0.492 186 V N 1.150 120.971 119.914 -0.155 0.000 2.300 186 V HA -0.043 4.077 4.120 -0.001 0.000 0.241 186 V C 2.308 178.396 176.094 -0.009 0.000 1.034 186 V CA 1.908 64.166 62.300 -0.070 0.000 1.021 186 V CB -0.285 31.506 31.823 -0.053 0.000 0.662 186 V HN 0.409 nan 8.190 nan 0.000 0.458 187 A N -1.028 121.808 122.820 0.027 0.000 1.969 187 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 187 A C 1.222 178.775 177.584 -0.051 0.000 1.169 187 A CA 1.027 53.089 52.037 0.042 0.000 0.635 187 A CB -0.410 18.632 19.000 0.071 0.000 0.810 187 A HN 0.612 nan 8.150 nan 0.000 0.445 188 K N -0.729 119.587 120.400 -0.140 0.000 3.653 188 K HA -0.112 4.208 4.320 -0.001 0.000 0.275 188 K C -0.490 175.879 176.600 -0.386 0.000 0.962 188 K CA 0.294 56.478 56.287 -0.172 0.000 0.773 188 K CB -2.019 30.453 32.500 -0.047 0.000 1.463 188 K HN 0.251 nan 8.250 nan 0.000 0.450 189 V N 1.557 121.088 119.914 -0.639 0.000 2.720 189 V HA -0.056 4.063 4.120 -0.001 0.000 0.307 189 V C 1.333 177.167 176.094 -0.434 0.000 1.071 189 V CA 0.874 62.562 62.300 -1.020 0.000 1.199 189 V CB 0.827 32.287 31.823 -0.605 0.000 0.900 189 V HN 0.564 nan 8.190 nan 0.000 0.494 190 T N 2.980 117.412 114.554 -0.203 0.000 2.943 190 T HA 0.383 4.733 4.350 -0.001 0.000 0.284 190 T C -0.223 174.500 174.700 0.039 0.000 1.015 190 T CA -0.782 61.333 62.100 0.025 0.000 1.042 190 T CB 1.260 70.228 68.868 0.168 0.000 1.055 190 T HN 0.630 nan 8.240 nan 0.000 0.500 191 Q N 0.159 119.975 119.800 0.026 0.000 2.286 191 Q HA 0.312 4.652 4.340 -0.001 0.000 0.290 191 Q C 1.448 177.475 176.000 0.046 0.000 1.049 191 Q CA 1.471 57.290 55.803 0.027 0.000 0.923 191 Q CB 0.082 28.831 28.738 0.018 0.000 1.183 191 Q HN 1.273 nan 8.270 nan 0.000 0.383 192 G N 2.341 111.169 108.800 0.046 0.000 2.184 192 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 192 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 192 G C 0.198 175.142 174.900 0.074 0.000 0.975 192 G CA 0.507 45.636 45.100 0.049 0.000 0.642 192 G HN 0.808 nan 8.290 nan 0.000 0.536 193 S N -0.648 115.123 115.700 0.119 0.000 2.608 193 S HA 0.630 5.099 4.470 -0.001 0.000 0.261 193 S C 0.164 174.864 174.600 0.167 0.000 1.314 193 S CA 0.600 58.912 58.200 0.186 0.000 0.992 193 S CB 1.683 65.121 63.200 0.396 0.000 0.935 193 S HN 0.551 nan 8.310 nan 0.000 0.564 194 T N 1.329 115.987 114.554 0.173 0.000 2.771 194 T HA 0.530 4.880 4.350 -0.001 0.000 0.281 194 T C -0.522 174.301 174.700 0.205 0.000 0.982 194 T CA -0.443 61.742 62.100 0.141 0.000 0.978 194 T CB 0.023 68.942 68.868 0.085 0.000 0.930 194 T HN 0.768 nan 8.240 nan 0.000 0.447 195 C N 2.849 122.270 119.300 0.202 0.000 2.493 195 C HA 0.939 5.399 4.460 -0.001 0.000 0.326 195 C C 0.435 175.537 174.990 0.187 0.000 1.200 195 C CA -0.889 58.295 59.018 0.277 0.000 1.739 195 C CB 0.748 28.684 27.740 0.327 0.000 2.300 195 C HN 0.996 nan 8.230 nan 0.000 0.500 196 A N 1.885 124.847 122.820 0.236 0.000 2.343 196 A HA 0.800 5.120 4.320 -0.001 0.000 0.316 196 A C -1.122 176.623 177.584 0.269 0.000 1.104 196 A CA -0.297 51.819 52.037 0.131 0.000 0.768 196 A CB 0.884 19.933 19.000 0.080 0.000 1.213 196 A HN 0.735 nan 8.150 nan 0.000 0.456 197 V N 2.791 122.759 119.914 0.089 0.000 2.407 197 V HA 0.398 4.518 4.120 -0.001 0.000 0.291 197 V C -1.234 174.893 176.094 0.054 0.000 1.018 197 V CA -0.238 62.175 62.300 0.188 0.000 0.842 197 V CB 0.848 32.712 31.823 0.068 0.000 0.996 197 V HN 0.716 nan 8.190 nan 0.000 0.426 198 F N 3.067 123.109 119.950 0.153 0.000 2.371 198 F HA 0.724 5.250 4.527 -0.001 0.000 0.363 198 F C 0.906 176.781 175.800 0.125 0.000 1.122 198 F CA -0.102 57.975 58.000 0.127 0.000 1.129 198 F CB 1.476 40.547 39.000 0.118 0.000 1.173 198 F HN 0.755 nan 8.300 nan 0.000 0.489 199 G N 4.101 113.043 108.800 0.236 0.000 3.434 199 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 199 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 199 G C -0.845 174.139 174.900 0.140 0.000 1.099 199 G CA -1.098 44.114 45.100 0.186 0.000 0.931 199 G HN 0.683 nan 8.290 nan 0.000 0.520 200 L N 2.703 124.006 121.223 0.132 0.000 3.141 200 L HA 0.471 4.811 4.340 -0.001 0.000 0.263 200 L C 1.563 178.490 176.870 0.094 0.000 1.312 200 L CA 0.031 54.940 54.840 0.115 0.000 1.012 200 L CB 0.249 42.402 42.059 0.157 0.000 1.408 200 L HN 0.746 nan 8.230 nan 0.000 0.559 201 G N -0.498 108.353 108.800 0.085 0.000 2.494 201 G HA2 0.343 4.302 3.960 -0.001 0.000 0.270 201 G HA3 0.343 4.302 3.960 -0.001 0.000 0.270 201 G C 1.057 175.995 174.900 0.064 0.000 1.423 201 G CA 0.206 45.346 45.100 0.068 0.000 1.055 201 G HN 0.253 nan 8.290 nan 0.000 0.536 202 G N -1.217 107.617 108.800 0.056 0.000 2.476 202 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 202 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 202 G C 1.639 176.577 174.900 0.063 0.000 1.164 202 G CA 1.662 46.799 45.100 0.062 0.000 0.768 202 G HN 0.434 nan 8.290 nan 0.000 0.560 203 V N 1.341 121.290 119.914 0.058 0.000 2.323 203 V HA 0.004 4.124 4.120 -0.001 0.000 0.244 203 V C 3.132 179.235 176.094 0.016 0.000 1.041 203 V CA 1.856 64.183 62.300 0.044 0.000 1.025 203 V CB -1.111 30.752 31.823 0.067 0.000 0.656 203 V HN 0.435 nan 8.190 nan 0.000 0.451 204 G N -0.078 108.745 108.800 0.039 0.000 2.432 204 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 204 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 204 G C 1.599 176.498 174.900 -0.001 0.000 1.135 204 G CA 0.787 45.902 45.100 0.024 0.000 0.767 204 G HN 0.458 nan 8.290 nan 0.000 0.550 205 L N 0.793 122.034 121.223 0.031 0.000 2.093 205 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 205 L C 3.147 180.038 176.870 0.036 0.000 1.085 205 L CA 1.195 56.061 54.840 0.043 0.000 0.755 205 L CB -0.329 41.773 42.059 0.072 0.000 0.904 205 L HN 0.161 nan 8.230 nan 0.000 0.435 206 S N -0.585 115.129 115.700 0.023 0.000 2.383 206 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 206 S C 2.061 176.581 174.600 -0.133 0.000 1.026 206 S CA 0.980 59.166 58.200 -0.024 0.000 0.981 206 S CB -0.193 62.942 63.200 -0.109 0.000 0.818 206 S HN 0.152 nan 8.310 nan 0.000 0.472 207 V N 2.361 122.159 119.914 -0.192 0.000 2.287 207 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 207 V C 2.090 177.986 176.094 -0.329 0.000 1.053 207 V CA 1.641 63.717 62.300 -0.374 0.000 1.027 207 V CB -0.690 30.843 31.823 -0.484 0.000 0.646 207 V HN 0.457 nan 8.190 nan 0.000 0.447 208 I N -0.766 119.697 120.570 -0.179 0.000 2.163 208 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 208 I C 2.566 178.652 176.117 -0.051 0.000 1.085 208 I CA 1.977 63.215 61.300 -0.103 0.000 1.347 208 I CB -0.368 37.613 38.000 -0.032 0.000 1.044 208 I HN 0.286 nan 8.210 nan 0.000 0.408 209 M N 0.269 119.885 119.600 0.026 0.000 2.082 209 M HA -0.193 4.287 4.480 -0.001 0.000 0.258 209 M C 2.395 178.748 176.300 0.089 0.000 1.069 209 M CA 2.237 57.628 55.300 0.151 0.000 1.102 209 M CB -0.986 31.811 32.600 0.328 0.000 1.336 209 M HN 0.417 nan 8.290 nan 0.000 0.404 210 G N -0.572 108.141 108.800 -0.146 0.000 2.418 210 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 210 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 210 G C 1.500 176.174 174.900 -0.377 0.000 1.158 210 G CA 1.058 45.801 45.100 -0.595 0.000 0.771 210 G HN 0.483 nan 8.290 nan 0.000 0.545 211 C N 0.103 119.234 119.300 -0.281 0.000 2.429 211 C HA 0.035 4.494 4.460 -0.001 0.000 0.277 211 C C 2.734 177.666 174.990 -0.097 0.000 1.262 211 C CA 1.215 60.122 59.018 -0.184 0.000 1.733 211 C CB -0.652 27.008 27.740 -0.134 0.000 2.010 211 C HN 0.583 nan 8.230 nan 0.000 0.483 212 K N 1.206 121.575 120.400 -0.053 0.000 2.057 212 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 212 K C 2.109 178.717 176.600 0.014 0.000 1.049 212 K CA 1.592 57.880 56.287 0.001 0.000 0.931 212 K CB -0.310 32.212 32.500 0.037 0.000 0.714 212 K HN 0.392 nan 8.250 nan 0.000 0.440 213 A N 0.878 123.710 122.820 0.020 0.000 1.933 213 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 213 A C 2.220 179.798 177.584 -0.010 0.000 1.175 213 A CA 1.730 53.800 52.037 0.054 0.000 0.628 213 A CB -0.684 18.401 19.000 0.143 0.000 0.814 213 A HN 0.475 nan 8.150 nan 0.000 0.444 214 A N -1.832 120.936 122.820 -0.087 0.000 2.209 214 A HA 0.380 4.700 4.320 -0.001 0.000 0.212 214 A C 1.781 179.338 177.584 -0.045 0.000 1.158 214 A CA 1.319 53.302 52.037 -0.090 0.000 0.742 214 A CB -0.904 17.996 19.000 -0.167 0.000 0.790 214 A HN 1.926 nan 8.150 nan 0.000 0.472 215 G N -2.079 106.709 108.800 -0.020 0.000 2.130 215 G HA2 0.140 4.100 3.960 -0.001 0.000 0.216 215 G HA3 0.140 4.100 3.960 -0.001 0.000 0.216 215 G C 0.357 175.264 174.900 0.011 0.000 0.999 215 G CA 0.188 45.290 45.100 0.003 0.000 0.686 215 G HN 1.572 nan 8.290 nan 0.000 0.515 216 A N -0.108 122.716 122.820 0.007 0.000 2.511 216 A HA 0.722 5.041 4.320 -0.001 0.000 0.242 216 A C 1.672 179.279 177.584 0.038 0.000 1.069 216 A CA 1.116 53.176 52.037 0.038 0.000 0.763 216 A CB 0.486 19.512 19.000 0.044 0.000 1.001 216 A HN 1.804 nan 8.150 nan 0.000 0.498 217 A N 3.006 125.855 122.820 0.049 0.000 1.975 217 A HA 0.158 4.478 4.320 -0.001 0.000 0.215 217 A C 1.183 178.787 177.584 0.034 0.000 1.170 217 A CA 0.825 52.884 52.037 0.037 0.000 0.656 217 A CB 0.062 19.084 19.000 0.037 0.000 0.821 217 A HN 0.776 nan 8.150 nan 0.000 0.449 218 R N -1.024 119.503 120.500 0.045 0.000 2.575 218 R HA 0.679 5.019 4.340 -0.001 0.000 0.293 218 R C -1.778 174.548 176.300 0.043 0.000 0.983 218 R CA -0.324 55.796 56.100 0.034 0.000 0.887 218 R CB 1.817 32.136 30.300 0.031 0.000 1.184 218 R HN 0.210 nan 8.270 nan 0.000 0.445 219 I N 4.648 125.229 120.570 0.019 0.000 2.517 219 I HA 0.322 4.492 4.170 -0.001 0.000 0.280 219 I C -0.532 175.573 176.117 -0.021 0.000 1.061 219 I CA -0.442 60.869 61.300 0.017 0.000 1.091 219 I CB 1.682 39.686 38.000 0.007 0.000 1.205 219 I HN 0.446 nan 8.210 nan 0.000 0.459 220 I N 5.287 125.838 120.570 -0.031 0.000 2.301 220 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 220 I C 1.029 177.059 176.117 -0.145 0.000 1.046 220 I CA -0.187 61.054 61.300 -0.099 0.000 1.282 220 I CB 1.063 38.999 38.000 -0.106 0.000 1.409 220 I HN 0.582 nan 8.210 nan 0.000 0.484 221 G N 5.852 114.545 108.800 -0.178 0.000 2.390 221 G HA2 0.503 4.463 3.960 -0.001 0.000 0.270 221 G HA3 0.503 4.463 3.960 -0.001 0.000 0.270 221 G C -0.560 174.188 174.900 -0.254 0.000 1.211 221 G CA -0.219 44.775 45.100 -0.177 0.000 0.842 221 G HN 0.376 nan 8.290 nan 0.000 0.519 222 V N 3.287 123.073 119.914 -0.215 0.000 2.483 222 V HA 0.528 4.648 4.120 -0.001 0.000 0.297 222 V C -0.805 175.334 176.094 0.075 0.000 1.027 222 V CA -0.732 61.451 62.300 -0.196 0.000 0.855 222 V CB 1.721 33.166 31.823 -0.629 0.000 0.995 222 V HN 0.804 nan 8.190 nan 0.000 0.424 223 D N 2.622 123.197 120.400 0.292 0.000 2.736 223 D HA 0.367 5.006 4.640 -0.001 0.000 0.223 223 D C 0.533 176.985 176.300 0.254 0.000 1.231 223 D CA -0.476 53.702 54.000 0.297 0.000 0.818 223 D CB 2.631 43.623 40.800 0.320 0.000 1.587 223 D HN 0.509 nan 8.370 nan 0.000 0.463 224 I N -0.322 120.335 120.570 0.146 0.000 3.428 224 I HA 0.220 4.389 4.170 -0.001 0.000 0.286 224 I C 0.424 176.536 176.117 -0.009 0.000 1.287 224 I CA 0.065 61.421 61.300 0.093 0.000 1.396 224 I CB -0.055 38.000 38.000 0.092 0.000 1.062 224 I HN -0.047 nan 8.210 nan 0.000 0.471 225 N N 2.846 121.502 118.700 -0.074 0.000 2.558 225 N HA 0.127 4.867 4.740 -0.001 0.000 0.242 225 N C 0.889 176.126 175.510 -0.456 0.000 0.979 225 N CA -0.524 52.422 53.050 -0.173 0.000 0.931 225 N CB 1.096 39.529 38.487 -0.091 0.000 1.122 225 N HN 0.366 nan 8.380 nan 0.000 0.508 226 K N 1.659 121.707 120.400 -0.585 0.000 2.280 226 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 226 K C -0.111 176.044 176.600 -0.742 0.000 1.047 226 K CA 1.002 56.608 56.287 -1.135 0.000 0.942 226 K CB 0.202 32.355 32.500 -0.578 0.000 0.739 226 K HN 0.228 nan 8.250 nan 0.000 0.457 227 D N 1.424 121.610 120.400 -0.357 0.000 2.351 227 D HA -0.080 4.559 4.640 -0.001 0.000 0.216 227 D C 1.254 177.481 176.300 -0.121 0.000 0.968 227 D CA 0.762 54.658 54.000 -0.173 0.000 0.899 227 D CB 0.125 40.868 40.800 -0.095 0.000 0.907 227 D HN 0.206 nan 8.370 nan 0.000 0.514 228 K N -0.099 120.194 120.400 -0.179 0.000 2.365 228 K HA 0.019 4.338 4.320 -0.001 0.000 0.197 228 K C 1.528 178.227 176.600 0.166 0.000 1.042 228 K CA 0.109 56.394 56.287 -0.004 0.000 0.987 228 K CB -0.143 32.378 32.500 0.035 0.000 0.779 228 K HN 0.189 nan 8.250 nan 0.000 0.484 229 F N 1.310 121.273 119.950 0.022 0.000 2.206 229 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 229 F C 2.406 178.217 175.800 0.018 0.000 1.090 229 F CA 0.214 58.225 58.000 0.018 0.000 1.323 229 F CB -1.337 37.673 39.000 0.017 0.000 1.028 229 F HN -0.038 nan 8.300 nan 0.000 0.492 230 A N 0.133 123.069 122.820 0.194 0.000 1.883 230 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 230 A C 2.259 179.899 177.584 0.092 0.000 1.186 230 A CA 2.202 54.309 52.037 0.116 0.000 0.624 230 A CB -0.692 18.353 19.000 0.075 0.000 0.822 230 A HN 0.231 nan 8.150 nan 0.000 0.444 231 K N 0.057 120.510 120.400 0.089 0.000 2.097 231 K HA 0.098 4.418 4.320 -0.001 0.000 0.205 231 K C 1.986 178.635 176.600 0.081 0.000 1.050 231 K CA 1.508 57.840 56.287 0.074 0.000 0.938 231 K CB -0.615 31.924 32.500 0.065 0.000 0.718 231 K HN 0.312 nan 8.250 nan 0.000 0.442 232 A N 1.060 123.942 122.820 0.104 0.000 1.917 232 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 232 A C 2.000 179.617 177.584 0.055 0.000 1.182 232 A CA 2.124 54.212 52.037 0.086 0.000 0.633 232 A CB -0.512 18.555 19.000 0.112 0.000 0.819 232 A HN 0.393 nan 8.150 nan 0.000 0.448 233 K N -0.593 119.841 120.400 0.057 0.000 2.057 233 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 233 K C 1.997 178.621 176.600 0.041 0.000 1.050 233 K CA 1.440 57.748 56.287 0.036 0.000 0.935 233 K CB -0.196 32.325 32.500 0.036 0.000 0.715 233 K HN 0.622 nan 8.250 nan 0.000 0.439 234 E N 0.437 120.667 120.200 0.050 0.000 2.097 234 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 234 E C 1.811 178.443 176.600 0.054 0.000 1.000 234 E CA 1.740 58.169 56.400 0.048 0.000 0.804 234 E CB -0.081 29.648 29.700 0.049 0.000 0.740 234 E HN 0.259 nan 8.360 nan 0.000 0.454 235 V N -3.714 116.236 119.914 0.060 0.000 3.649 235 V HA 0.384 4.504 4.120 -0.001 0.000 0.275 235 V C 1.171 177.302 176.094 0.061 0.000 1.281 235 V CA 0.768 63.112 62.300 0.072 0.000 1.143 235 V CB 0.417 32.293 31.823 0.089 0.000 0.892 235 V HN 0.304 nan 8.190 nan 0.000 0.441 236 G N -0.675 108.151 108.800 0.043 0.000 2.613 236 G HA2 0.121 4.080 3.960 -0.001 0.000 0.199 236 G HA3 0.121 4.080 3.960 -0.001 0.000 0.199 236 G C 0.383 175.291 174.900 0.014 0.000 0.991 236 G CA -0.034 45.084 45.100 0.031 0.000 0.756 236 G HN 1.335 nan 8.290 nan 0.000 0.515 237 A N 1.174 123.997 122.820 0.006 0.000 2.520 237 A HA 0.559 4.879 4.320 -0.001 0.000 0.245 237 A C 1.637 179.209 177.584 -0.020 0.000 1.072 237 A CA 1.544 53.571 52.037 -0.017 0.000 0.761 237 A CB 0.256 19.234 19.000 -0.036 0.000 1.004 237 A HN 1.241 nan 8.150 nan 0.000 0.499 238 T N -0.496 114.043 114.554 -0.025 0.000 3.067 238 T HA 0.202 4.552 4.350 -0.001 0.000 0.257 238 T C 0.335 175.010 174.700 -0.041 0.000 1.105 238 T CA 0.866 62.953 62.100 -0.021 0.000 1.104 238 T CB -0.349 68.513 68.868 -0.010 0.000 0.925 238 T HN 0.854 nan 8.240 nan 0.000 0.498 239 E N -0.885 119.270 120.200 -0.076 0.000 2.401 239 E HA 0.534 4.884 4.350 -0.001 0.000 0.280 239 E C -1.870 174.599 176.600 -0.218 0.000 1.039 239 E CA -1.122 55.208 56.400 -0.117 0.000 0.814 239 E CB 1.038 30.685 29.700 -0.088 0.000 1.275 239 E HN 0.102 nan 8.360 nan 0.000 0.448 240 C N 0.912 119.999 119.300 -0.355 0.000 2.626 240 C HA 0.768 5.228 4.460 -0.001 0.000 0.310 240 C C -0.470 174.131 174.990 -0.648 0.000 1.191 240 C CA -0.539 58.056 59.018 -0.705 0.000 1.517 240 C CB 1.362 28.253 27.740 -1.415 0.000 2.102 240 C HN 0.594 nan 8.230 nan 0.000 0.479 241 V N 1.047 120.659 119.914 -0.503 0.000 2.709 241 V HA 0.691 4.810 4.120 -0.001 0.000 0.308 241 V C -0.860 175.327 176.094 0.154 0.000 1.062 241 V CA -0.437 61.809 62.300 -0.090 0.000 0.901 241 V CB 1.912 33.733 31.823 -0.002 0.000 1.003 241 V HN 0.819 nan 8.190 nan 0.000 0.425 242 N N 4.430 123.366 118.700 0.393 0.000 2.469 242 N HA 0.524 5.264 4.740 -0.001 0.000 0.253 242 N C -1.930 173.802 175.510 0.370 0.000 0.970 242 N CA -2.348 50.948 53.050 0.409 0.000 0.940 242 N CB 2.114 40.822 38.487 0.369 0.000 1.128 242 N HN 0.374 nan 8.380 nan 0.000 0.503 243 P HA -0.159 nan 4.420 nan 0.000 0.218 243 P C 0.682 178.148 177.300 0.277 0.000 1.146 243 P CA 1.422 64.695 63.100 0.289 0.000 0.820 243 P CB 0.348 32.165 31.700 0.194 0.000 0.778 244 Q N -1.051 118.864 119.800 0.191 0.000 2.364 244 Q HA -0.134 4.205 4.340 -0.001 0.000 0.207 244 Q C 1.172 177.217 176.000 0.075 0.000 0.970 244 Q CA 0.878 56.752 55.803 0.118 0.000 0.888 244 Q CB -0.421 28.364 28.738 0.078 0.000 0.951 244 Q HN 0.324 nan 8.270 nan 0.000 0.469 245 D N -0.739 119.689 120.400 0.047 0.000 2.347 245 D HA -0.037 4.603 4.640 -0.001 0.000 0.215 245 D C -0.417 175.710 176.300 -0.289 0.000 0.976 245 D CA 0.789 54.688 54.000 -0.169 0.000 0.884 245 D CB 0.200 40.797 40.800 -0.337 0.000 0.915 245 D HN 0.178 nan 8.370 nan 0.000 0.526 246 Y N -0.159 120.165 120.300 0.040 0.000 2.446 246 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 246 Y C 1.326 177.243 175.900 0.028 0.000 1.055 246 Y CA -0.801 57.317 58.100 0.031 0.000 1.101 246 Y CB 1.516 39.995 38.460 0.032 0.000 1.221 246 Y HN -0.400 nan 8.280 nan 0.000 0.460 247 K N 1.215 121.720 120.400 0.175 0.000 2.444 247 K HA 0.034 4.353 4.320 -0.001 0.000 0.193 247 K C -0.065 176.597 176.600 0.103 0.000 1.024 247 K CA 0.232 56.583 56.287 0.107 0.000 1.077 247 K CB 0.191 32.733 32.500 0.069 0.000 0.833 247 K HN 0.497 nan 8.250 nan 0.000 0.517 248 K N 0.397 120.877 120.400 0.133 0.000 2.350 248 K HA 0.431 4.751 4.320 -0.001 0.000 0.241 248 K C -3.016 173.614 176.600 0.050 0.000 0.994 248 K CA -2.317 54.014 56.287 0.072 0.000 0.839 248 K CB 1.295 33.825 32.500 0.049 0.000 1.244 248 K HN -0.362 nan 8.250 nan 0.000 0.443 249 P HA 0.018 nan 4.420 nan 0.000 0.265 249 P C 0.371 177.652 177.300 -0.031 0.000 1.193 249 P CA -0.306 62.800 63.100 0.009 0.000 0.765 249 P CB 0.365 32.064 31.700 -0.001 0.000 0.823 250 I N 2.746 123.309 120.570 -0.012 0.000 2.454 250 I HA -0.250 3.919 4.170 -0.001 0.000 0.254 250 I C 2.148 178.249 176.117 -0.027 0.000 1.156 250 I CA 1.412 62.675 61.300 -0.061 0.000 1.433 250 I CB -0.555 37.464 38.000 0.033 0.000 1.082 250 I HN 0.396 nan 8.210 nan 0.000 0.432 251 Q N -0.073 119.736 119.800 0.016 0.000 2.124 251 Q HA -0.256 4.084 4.340 -0.001 0.000 0.202 251 Q C 1.844 177.819 176.000 -0.042 0.000 0.977 251 Q CA 1.792 57.598 55.803 0.005 0.000 0.850 251 Q CB -0.740 27.983 28.738 -0.024 0.000 0.901 251 Q HN 0.578 nan 8.270 nan 0.000 0.429 252 E N 0.812 120.978 120.200 -0.057 0.000 2.031 252 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 252 E C 2.274 178.820 176.600 -0.090 0.000 0.994 252 E CA 1.579 57.940 56.400 -0.065 0.000 0.800 252 E CB 0.010 29.679 29.700 -0.052 0.000 0.752 252 E HN 0.173 nan 8.360 nan 0.000 0.447 253 V N 1.350 121.173 119.914 -0.151 0.000 2.282 253 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 253 V C 2.311 178.306 176.094 -0.165 0.000 1.057 253 V CA 1.685 63.846 62.300 -0.232 0.000 1.032 253 V CB -0.482 31.003 31.823 -0.564 0.000 0.645 253 V HN 0.278 nan 8.190 nan 0.000 0.447 254 L N -0.650 120.493 121.223 -0.133 0.000 2.156 254 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 254 L C 2.573 179.408 176.870 -0.059 0.000 1.095 254 L CA 1.576 56.364 54.840 -0.086 0.000 0.770 254 L CB -0.795 41.241 42.059 -0.039 0.000 0.914 254 L HN 0.339 nan 8.230 nan 0.000 0.439 255 T N -0.790 113.729 114.554 -0.059 0.000 2.777 255 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 255 T C 1.737 176.407 174.700 -0.049 0.000 1.040 255 T CA 1.623 63.689 62.100 -0.057 0.000 1.141 255 T CB -0.035 68.795 68.868 -0.063 0.000 0.868 255 T HN 0.397 nan 8.240 nan 0.000 0.444 256 E N 1.285 121.455 120.200 -0.050 0.000 2.072 256 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 256 E C 2.121 178.703 176.600 -0.030 0.000 0.985 256 E CA 1.173 57.551 56.400 -0.036 0.000 0.801 256 E CB -0.418 29.263 29.700 -0.032 0.000 0.750 256 E HN 0.430 nan 8.360 nan 0.000 0.452 257 M N 0.711 120.287 119.600 -0.040 0.000 2.149 257 M HA -0.121 4.359 4.480 -0.001 0.000 0.261 257 M C 1.966 178.254 176.300 -0.021 0.000 1.064 257 M CA 1.921 57.202 55.300 -0.031 0.000 1.102 257 M CB -0.180 32.392 32.600 -0.047 0.000 1.369 257 M HN 0.251 nan 8.290 nan 0.000 0.408 258 S N -1.233 114.453 115.700 -0.023 0.000 2.577 258 S HA 0.172 4.642 4.470 -0.001 0.000 0.219 258 S C 0.144 174.739 174.600 -0.009 0.000 0.962 258 S CA -0.341 57.852 58.200 -0.011 0.000 0.921 258 S CB -0.675 62.518 63.200 -0.013 0.000 0.789 258 S HN 0.598 nan 8.310 nan 0.000 0.497 259 N N 1.116 119.808 118.700 -0.014 0.000 2.738 259 N HA -0.125 4.615 4.740 -0.001 0.000 0.249 259 N C 0.557 176.056 175.510 -0.018 0.000 1.047 259 N CA 0.407 53.450 53.050 -0.011 0.000 0.707 259 N CB -1.474 37.014 38.487 0.001 0.000 0.937 259 N HN 0.876 nan 8.380 nan 0.000 0.545 260 G N -1.881 106.897 108.800 -0.037 0.000 2.175 260 G HA2 0.366 4.326 3.960 -0.001 0.000 0.182 260 G HA3 0.366 4.326 3.960 -0.001 0.000 0.182 260 G C 0.366 175.210 174.900 -0.093 0.000 1.003 260 G CA 0.033 45.097 45.100 -0.059 0.000 0.666 260 G HN 1.428 nan 8.290 nan 0.000 0.506 261 G N -1.947 106.805 108.800 -0.079 0.000 2.592 261 G HA2 0.495 4.454 3.960 -0.001 0.000 0.685 261 G HA3 0.495 4.454 3.960 -0.001 0.000 0.685 261 G C 0.045 174.897 174.900 -0.079 0.000 1.278 261 G CA 0.191 45.229 45.100 -0.103 0.000 0.822 261 G HN 1.926 nan 8.290 nan 0.000 0.652 262 V N -0.923 118.953 119.914 -0.063 0.000 3.083 262 V HA 0.627 4.746 4.120 -0.001 0.000 0.306 262 V C 1.099 177.150 176.094 -0.072 0.000 1.077 262 V CA 0.661 62.947 62.300 -0.023 0.000 1.073 262 V CB 1.557 33.395 31.823 0.026 0.000 1.081 262 V HN 0.728 nan 8.190 nan 0.000 0.474 263 D N 0.606 120.976 120.400 -0.050 0.000 2.137 263 D HA 0.095 4.734 4.640 -0.001 0.000 0.202 263 D C -0.141 175.750 176.300 -0.683 0.000 0.970 263 D CA 1.860 55.684 54.000 -0.293 0.000 0.837 263 D CB 0.134 40.798 40.800 -0.227 0.000 0.981 263 D HN 0.557 nan 8.370 nan 0.000 0.475 264 F N 0.045 120.000 119.950 0.008 0.000 2.573 264 F HA 0.238 4.764 4.527 -0.001 0.000 0.316 264 F C -0.021 175.693 175.800 -0.144 0.000 1.148 264 F CA -0.974 56.960 58.000 -0.110 0.000 0.940 264 F CB 2.086 41.065 39.000 -0.036 0.000 1.214 264 F HN -0.308 nan 8.300 nan 0.000 0.448 265 S N 1.493 117.082 115.700 -0.185 0.000 2.599 265 S HA 0.902 5.371 4.470 -0.001 0.000 0.294 265 S C -1.427 172.929 174.600 -0.408 0.000 1.094 265 S CA -0.750 57.416 58.200 -0.056 0.000 0.931 265 S CB 2.062 65.328 63.200 0.110 0.000 1.093 265 S HN 0.322 nan 8.310 nan 0.000 0.488 266 F N 0.198 120.302 119.950 0.256 0.000 2.557 266 F HA 0.477 5.004 4.527 -0.000 0.000 0.316 266 F C 0.041 175.986 175.800 0.241 0.000 1.141 266 F CA -0.647 57.472 58.000 0.200 0.000 0.922 266 F CB 1.921 41.008 39.000 0.145 0.000 1.194 266 F HN 0.596 nan 8.300 nan 0.000 0.443 267 E N 2.864 123.237 120.200 0.289 0.000 2.081 267 E HA 0.425 4.774 4.350 -0.001 0.000 0.281 267 E C -0.760 175.975 176.600 0.224 0.000 0.986 267 E CA -0.106 56.417 56.400 0.205 0.000 0.796 267 E CB 1.557 31.308 29.700 0.086 0.000 1.085 267 E HN 0.526 nan 8.360 nan 0.000 0.398 268 V N 6.391 126.450 119.914 0.242 0.000 2.778 268 V HA 0.231 4.350 4.120 -0.001 0.000 0.356 268 V C 0.774 176.973 176.094 0.175 0.000 1.283 268 V CA -0.076 62.339 62.300 0.191 0.000 1.247 268 V CB -0.402 31.522 31.823 0.168 0.000 1.408 268 V HN 0.606 nan 8.190 nan 0.000 0.620 269 I N 0.463 121.136 120.570 0.172 0.000 3.623 269 I HA 0.583 4.753 4.170 -0.001 0.000 0.253 269 I C 1.578 177.795 176.117 0.166 0.000 1.144 269 I CA 0.750 62.149 61.300 0.165 0.000 1.461 269 I CB 0.615 38.716 38.000 0.167 0.000 1.575 269 I HN 0.435 nan 8.210 nan 0.000 0.445 270 G N 2.413 111.292 108.800 0.131 0.000 2.245 270 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.130 270 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.130 270 G C -0.254 174.677 174.900 0.052 0.000 1.040 270 G CA -0.665 44.493 45.100 0.097 0.000 0.713 270 G HN 0.224 nan 8.290 nan 0.000 0.488 271 R N -0.525 120.007 120.500 0.053 0.000 2.599 271 R HA 0.625 4.964 4.340 -0.001 0.000 0.295 271 R C 1.580 177.896 176.300 0.026 0.000 0.963 271 R CA -0.997 55.125 56.100 0.036 0.000 0.883 271 R CB 1.393 31.722 30.300 0.048 0.000 1.171 271 R HN 0.080 nan 8.270 nan 0.000 0.450 272 L N 1.767 123.002 121.223 0.020 0.000 2.012 272 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 272 L C 2.117 179.003 176.870 0.027 0.000 1.073 272 L CA 1.746 56.603 54.840 0.027 0.000 0.748 272 L CB -0.465 41.606 42.059 0.021 0.000 0.891 272 L HN 0.806 nan 8.230 nan 0.000 0.431 273 D N -0.380 120.029 120.400 0.014 0.000 2.144 273 D HA -0.187 4.452 4.640 -0.001 0.000 0.200 273 D C 1.835 178.112 176.300 -0.038 0.000 0.978 273 D CA 2.018 56.017 54.000 -0.002 0.000 0.833 273 D CB -0.403 40.402 40.800 0.009 0.000 0.961 273 D HN 0.425 nan 8.370 nan 0.000 0.470 274 T N -1.418 113.111 114.554 -0.040 0.000 2.951 274 T HA -0.004 4.345 4.350 -0.001 0.000 0.268 274 T C 2.313 176.879 174.700 -0.224 0.000 1.073 274 T CA 0.506 62.520 62.100 -0.143 0.000 1.134 274 T CB -0.337 68.502 68.868 -0.048 0.000 0.884 274 T HN 0.056 nan 8.240 nan 0.000 0.479 275 M N 0.934 120.498 119.600 -0.059 0.000 2.086 275 M HA -0.047 4.432 4.480 -0.001 0.000 0.261 275 M C 2.446 178.764 176.300 0.031 0.000 1.067 275 M CA 1.363 56.696 55.300 0.054 0.000 1.116 275 M CB -0.522 32.184 32.600 0.177 0.000 1.348 275 M HN 0.145 nan 8.290 nan 0.000 0.407 276 V N -0.449 119.458 119.914 -0.012 0.000 2.307 276 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 276 V C 2.292 178.245 176.094 -0.236 0.000 1.045 276 V CA 2.193 64.414 62.300 -0.131 0.000 1.024 276 V CB -1.168 30.614 31.823 -0.068 0.000 0.651 276 V HN 0.488 nan 8.190 nan 0.000 0.449 277 T N 0.579 114.999 114.554 -0.223 0.000 2.684 277 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 277 T C 2.081 176.558 174.700 -0.372 0.000 1.036 277 T CA 1.887 63.835 62.100 -0.254 0.000 1.148 277 T CB -0.476 68.263 68.868 -0.215 0.000 0.863 277 T HN 0.583 nan 8.240 nan 0.000 0.436 278 A N 1.035 123.482 122.820 -0.623 0.000 1.902 278 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 278 A C 2.247 179.648 177.584 -0.305 0.000 1.181 278 A CA 1.455 53.153 52.037 -0.565 0.000 0.623 278 A CB -0.810 17.853 19.000 -0.561 0.000 0.818 278 A HN 0.434 nan 8.150 nan 0.000 0.443 279 L N 0.052 121.036 121.223 -0.398 0.000 2.017 279 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 279 L C 2.495 179.124 176.870 -0.402 0.000 1.073 279 L CA 2.683 57.184 54.840 -0.565 0.000 0.745 279 L CB -0.616 40.761 42.059 -1.136 0.000 0.894 279 L HN 0.285 nan 8.230 nan 0.000 0.432 280 S N -0.943 114.558 115.700 -0.331 0.000 2.382 280 S HA -0.216 4.253 4.470 -0.001 0.000 0.228 280 S C 2.071 176.568 174.600 -0.173 0.000 1.027 280 S CA 1.309 59.366 58.200 -0.238 0.000 0.991 280 S CB -1.001 62.088 63.200 -0.186 0.000 0.823 280 S HN 0.829 nan 8.310 nan 0.000 0.469 281 C N 1.834 121.058 119.300 -0.125 0.000 2.562 281 C HA 0.320 4.779 4.460 -0.001 0.000 0.266 281 C C 1.598 176.541 174.990 -0.080 0.000 1.382 281 C CA -1.309 57.676 59.018 -0.055 0.000 1.742 281 C CB -2.406 25.377 27.740 0.072 0.000 1.812 281 C HN 0.676 nan 8.230 nan 0.000 0.559 282 C N 1.007 120.226 119.300 -0.136 0.000 2.534 282 C HA 0.407 4.866 4.460 -0.001 0.000 0.385 282 C C 0.600 175.449 174.990 -0.236 0.000 1.264 282 C CA -0.540 58.374 59.018 -0.173 0.000 2.342 282 C CB 0.083 27.704 27.740 -0.197 0.000 2.564 282 C HN 0.676 nan 8.230 nan 0.000 0.603 283 Q N 1.912 121.527 119.800 -0.307 0.000 2.300 283 Q HA 0.015 4.355 4.340 -0.001 0.000 0.280 283 Q C 1.428 177.154 176.000 -0.457 0.000 1.033 283 Q CA 0.925 56.463 55.803 -0.442 0.000 0.903 283 Q CB 0.789 29.069 28.738 -0.763 0.000 1.195 283 Q HN 1.023 nan 8.270 nan 0.000 0.386 284 E N 3.077 123.066 120.200 -0.351 0.000 2.204 284 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 284 E C 0.995 177.445 176.600 -0.252 0.000 0.990 284 E CA 1.291 57.534 56.400 -0.262 0.000 0.821 284 E CB -0.004 29.581 29.700 -0.191 0.000 0.750 284 E HN 0.578 nan 8.360 nan 0.000 0.477 285 A N 0.525 123.146 122.820 -0.330 0.000 1.997 285 A HA 0.046 4.365 4.320 -0.001 0.000 0.212 285 A C 1.227 178.737 177.584 -0.123 0.000 1.178 285 A CA 0.740 52.658 52.037 -0.197 0.000 0.698 285 A CB -0.203 18.726 19.000 -0.118 0.000 0.842 285 A HN 0.550 nan 8.150 nan 0.000 0.458 286 Y N -3.094 117.141 120.300 -0.109 0.000 2.791 286 Y HA 0.525 5.074 4.550 -0.001 0.000 0.263 286 Y C 0.676 176.458 175.900 -0.196 0.000 1.089 286 Y CA -1.166 56.857 58.100 -0.127 0.000 1.253 286 Y CB -0.814 37.577 38.460 -0.115 0.000 1.360 286 Y HN 0.101 nan 8.280 nan 0.000 0.569 287 G N 1.285 109.919 108.800 -0.277 0.000 2.569 287 G HA2 0.471 4.431 3.960 -0.001 0.000 0.249 287 G HA3 0.471 4.431 3.960 -0.001 0.000 0.249 287 G C -1.040 173.730 174.900 -0.217 0.000 1.216 287 G CA -0.194 44.744 45.100 -0.269 0.000 0.845 287 G HN 0.103 nan 8.290 nan 0.000 0.568 288 V N 0.208 119.963 119.914 -0.265 0.000 2.656 288 V HA 0.621 4.741 4.120 -0.001 0.000 0.307 288 V C -0.047 175.970 176.094 -0.127 0.000 1.051 288 V CA -0.717 61.508 62.300 -0.125 0.000 0.893 288 V CB 1.919 33.741 31.823 -0.001 0.000 0.999 288 V HN 0.792 nan 8.190 nan 0.000 0.426 289 S N 3.127 118.786 115.700 -0.067 0.000 2.532 289 S HA 0.793 5.263 4.470 -0.001 0.000 0.299 289 S C -1.066 173.586 174.600 0.087 0.000 1.105 289 S CA -0.430 57.733 58.200 -0.062 0.000 1.018 289 S CB 1.621 64.764 63.200 -0.096 0.000 1.021 289 S HN 0.481 nan 8.310 nan 0.000 0.483 290 V N 6.224 126.105 119.914 -0.055 0.000 2.409 290 V HA 0.495 4.615 4.120 -0.001 0.000 0.291 290 V C -0.281 175.879 176.094 0.110 0.000 1.020 290 V CA -0.654 61.661 62.300 0.026 0.000 0.848 290 V CB 1.500 33.328 31.823 0.008 0.000 0.990 290 V HN 0.823 nan 8.190 nan 0.000 0.430 291 I N 4.843 125.456 120.570 0.071 0.000 2.371 291 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 291 I C 0.709 176.863 176.117 0.062 0.000 1.028 291 I CA 0.060 61.396 61.300 0.060 0.000 1.345 291 I CB 1.609 39.573 38.000 -0.060 0.000 1.407 291 I HN 0.411 nan 8.210 nan 0.000 0.501 292 V N 4.978 124.958 119.914 0.110 0.000 3.219 292 V HA 0.162 4.282 4.120 -0.001 0.000 0.240 292 V C 1.272 177.426 176.094 0.100 0.000 1.222 292 V CA 0.210 62.574 62.300 0.107 0.000 1.181 292 V CB 0.180 32.088 31.823 0.141 0.000 0.941 292 V HN 0.856 nan 8.190 nan 0.000 0.471 293 G N 0.889 109.756 108.800 0.111 0.000 2.432 293 G HA2 0.341 4.301 3.960 -0.001 0.000 0.239 293 G HA3 0.341 4.301 3.960 -0.001 0.000 0.239 293 G C -0.423 174.533 174.900 0.093 0.000 1.291 293 G CA 0.070 45.244 45.100 0.123 0.000 0.863 293 G HN 0.118 nan 8.290 nan 0.000 0.560 294 V N 5.739 125.735 119.914 0.136 0.000 2.385 294 V HA 0.264 4.383 4.120 -0.001 0.000 0.269 294 V C -1.365 174.709 176.094 -0.033 0.000 1.043 294 V CA -1.108 61.233 62.300 0.069 0.000 0.906 294 V CB 1.228 33.142 31.823 0.152 0.000 0.995 294 V HN 0.703 nan 8.190 nan 0.000 0.467 295 P HA 0.415 nan 4.420 nan 0.000 0.278 295 P C -2.863 174.364 177.300 -0.121 0.000 1.266 295 P CA -2.333 60.722 63.100 -0.075 0.000 0.807 295 P CB 0.301 31.974 31.700 -0.045 0.000 1.094 296 P HA 0.076 nan 4.420 nan 0.000 0.267 296 P C -0.281 176.980 177.300 -0.065 0.000 1.205 296 P CA 0.340 63.381 63.100 -0.099 0.000 0.765 296 P CB -0.204 31.457 31.700 -0.065 0.000 0.828 297 D N 2.333 122.698 120.400 -0.058 0.000 2.648 297 D HA -0.081 4.558 4.640 -0.001 0.000 0.229 297 D C 0.113 176.398 176.300 -0.026 0.000 1.119 297 D CA 1.281 55.261 54.000 -0.034 0.000 0.850 297 D CB -0.022 40.764 40.800 -0.023 0.000 1.169 297 D HN 0.319 nan 8.370 nan 0.000 0.489 298 S N 0.538 116.225 115.700 -0.021 0.000 3.380 298 S HA -0.215 4.254 4.470 -0.001 0.000 0.300 298 S C -0.369 174.221 174.600 -0.017 0.000 1.255 298 S CA 0.560 58.751 58.200 -0.017 0.000 0.963 298 S CB -0.917 62.276 63.200 -0.011 0.000 1.106 298 S HN 0.636 nan 8.310 nan 0.000 0.629 299 Q N 1.296 121.083 119.800 -0.022 0.000 2.271 299 Q HA 0.431 4.770 4.340 -0.001 0.000 0.258 299 Q C 0.084 176.073 176.000 -0.018 0.000 0.936 299 Q CA -0.127 55.665 55.803 -0.018 0.000 0.909 299 Q CB 0.777 29.504 28.738 -0.018 0.000 1.253 299 Q HN 0.493 nan 8.270 nan 0.000 0.440 300 N N 1.914 120.607 118.700 -0.011 0.000 2.473 300 N HA 0.354 5.094 4.740 -0.001 0.000 0.291 300 N C -0.369 175.144 175.510 0.005 0.000 1.083 300 N CA -0.517 52.528 53.050 -0.008 0.000 0.951 300 N CB 1.031 39.515 38.487 -0.004 0.000 1.164 300 N HN 0.281 nan 8.380 nan 0.000 0.480 301 L N -0.253 120.979 121.223 0.016 0.000 2.439 301 L HA 0.596 4.936 4.340 -0.001 0.000 0.259 301 L C 0.348 177.249 176.870 0.050 0.000 1.129 301 L CA -0.391 54.475 54.840 0.043 0.000 0.803 301 L CB 0.990 43.101 42.059 0.086 0.000 1.161 301 L HN 0.265 nan 8.230 nan 0.000 0.462 302 S N 1.665 117.394 115.700 0.048 0.000 2.478 302 S HA 0.889 5.358 4.470 -0.001 0.000 0.312 302 S C -0.560 174.066 174.600 0.042 0.000 1.094 302 S CA -0.655 57.568 58.200 0.039 0.000 1.081 302 S CB 0.534 63.745 63.200 0.019 0.000 1.007 302 S HN 0.825 nan 8.310 nan 0.000 0.475 303 M N 3.255 122.882 119.600 0.045 0.000 2.578 303 M HA 0.591 5.071 4.480 -0.001 0.000 0.276 303 M C -1.186 175.113 176.300 -0.002 0.000 1.245 303 M CA -0.778 54.530 55.300 0.014 0.000 0.871 303 M CB 1.129 33.748 32.600 0.031 0.000 1.722 303 M HN 0.376 nan 8.290 nan 0.000 0.473 304 N N 2.363 121.039 118.700 -0.040 0.000 2.414 304 N HA 0.417 5.156 4.740 -0.001 0.000 0.256 304 N C -2.008 173.475 175.510 -0.045 0.000 1.029 304 N CA -1.827 51.199 53.050 -0.040 0.000 0.948 304 N CB 1.291 39.746 38.487 -0.054 0.000 1.102 304 N HN 0.593 nan 8.380 nan 0.000 0.496 305 P HA -0.102 nan 4.420 nan 0.000 0.228 305 P C 1.359 178.638 177.300 -0.034 0.000 1.151 305 P CA 0.542 63.635 63.100 -0.012 0.000 0.770 305 P CB 0.335 32.039 31.700 0.007 0.000 0.786 306 M N -0.591 118.982 119.600 -0.045 0.000 2.358 306 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 306 M C 2.113 178.366 176.300 -0.079 0.000 1.064 306 M CA 0.998 56.266 55.300 -0.054 0.000 1.093 306 M CB -1.442 31.128 32.600 -0.051 0.000 1.401 306 M HN 0.013 nan 8.290 nan 0.000 0.440 307 L N -0.938 120.222 121.223 -0.106 0.000 2.127 307 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 307 L C 2.169 178.950 176.870 -0.148 0.000 1.089 307 L CA 0.959 55.706 54.840 -0.155 0.000 0.757 307 L CB -0.562 41.359 42.059 -0.230 0.000 0.899 307 L HN 0.284 nan 8.230 nan 0.000 0.434 308 L N -1.538 119.624 121.223 -0.102 0.000 2.168 308 L HA -0.103 4.237 4.340 -0.001 0.000 0.203 308 L C 2.371 179.213 176.870 -0.046 0.000 1.078 308 L CA 0.178 54.981 54.840 -0.063 0.000 0.780 308 L CB -0.269 41.788 42.059 -0.003 0.000 0.939 308 L HN 0.146 nan 8.230 nan 0.000 0.451 309 L N 0.365 121.564 121.223 -0.041 0.000 2.127 309 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 309 L C 2.749 179.595 176.870 -0.040 0.000 1.089 309 L CA 1.983 56.804 54.840 -0.031 0.000 0.757 309 L CB -0.389 41.654 42.059 -0.027 0.000 0.899 309 L HN 0.355 nan 8.230 nan 0.000 0.434 310 S N -1.557 114.108 115.700 -0.059 0.000 2.447 310 S HA 0.113 4.583 4.470 -0.001 0.000 0.233 310 S C 1.563 176.124 174.600 -0.065 0.000 1.006 310 S CA 0.694 58.855 58.200 -0.066 0.000 0.957 310 S CB -0.157 62.989 63.200 -0.090 0.000 0.773 310 S HN 0.654 nan 8.310 nan 0.000 0.507 311 G N 0.404 109.166 108.800 -0.064 0.000 2.370 311 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.174 311 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.174 311 G C 0.039 174.902 174.900 -0.062 0.000 1.002 311 G CA -0.660 44.411 45.100 -0.048 0.000 0.730 311 G HN 0.433 nan 8.290 nan 0.000 0.497 312 R N 0.748 121.189 120.500 -0.099 0.000 2.756 312 R HA 0.443 4.782 4.340 -0.001 0.000 0.264 312 R C -0.294 175.977 176.300 -0.049 0.000 1.026 312 R CA 0.868 56.900 56.100 -0.115 0.000 1.121 312 R CB 0.329 30.521 30.300 -0.179 0.000 0.999 312 R HN 0.132 nan 8.270 nan 0.000 0.449 313 T N 2.076 116.612 114.554 -0.030 0.000 2.779 313 T HA 0.241 4.590 4.350 -0.001 0.000 0.280 313 T C -1.299 173.470 174.700 0.116 0.000 0.987 313 T CA -0.471 61.656 62.100 0.044 0.000 0.966 313 T CB 0.837 69.728 68.868 0.039 0.000 0.933 313 T HN 0.395 nan 8.240 nan 0.000 0.442 314 W N 5.590 126.855 121.300 -0.059 0.000 2.600 314 W HA 0.605 5.264 4.660 -0.001 0.000 0.325 314 W C -0.652 175.835 176.519 -0.054 0.000 1.034 314 W CA -1.597 55.708 57.345 -0.066 0.000 1.226 314 W CB 0.955 30.376 29.460 -0.066 0.000 1.379 314 W HN 0.685 nan 8.180 nan 0.000 0.466 315 K N 3.803 124.266 120.400 0.106 0.000 2.522 315 K HA 0.926 5.245 4.320 -0.001 0.000 0.275 315 K C -0.672 175.859 176.600 -0.116 0.000 1.006 315 K CA -0.992 55.262 56.287 -0.055 0.000 0.890 315 K CB 1.806 34.305 32.500 -0.001 0.000 1.475 315 K HN 0.527 nan 8.250 nan 0.000 0.441 316 G N -0.488 108.228 108.800 -0.140 0.000 2.733 316 G HA2 0.821 4.781 3.960 -0.001 0.000 0.288 316 G HA3 0.821 4.781 3.960 -0.001 0.000 0.288 316 G C -1.685 173.158 174.900 -0.095 0.000 1.373 316 G CA -0.674 44.354 45.100 -0.120 0.000 0.895 316 G HN 0.808 nan 8.290 nan 0.000 0.479 317 A N -0.522 122.253 122.820 -0.075 0.000 2.612 317 A HA 0.674 4.993 4.320 -0.001 0.000 0.293 317 A C -1.411 176.144 177.584 -0.047 0.000 1.075 317 A CA -0.553 51.439 52.037 -0.076 0.000 0.680 317 A CB 1.295 20.263 19.000 -0.052 0.000 1.279 317 A HN 0.637 nan 8.150 nan 0.000 0.411 318 I N 1.168 121.709 120.570 -0.048 0.000 2.392 318 I HA 0.408 4.577 4.170 -0.001 0.000 0.295 318 I C 0.547 176.813 176.117 0.247 0.000 0.985 318 I CA -0.086 61.269 61.300 0.093 0.000 1.221 318 I CB 0.707 38.710 38.000 0.005 0.000 1.366 318 I HN 0.937 nan 8.210 nan 0.000 0.467 319 F N 5.687 125.746 119.950 0.182 0.000 3.091 319 F HA -0.251 4.276 4.527 -0.000 0.000 0.288 319 F C 1.228 177.109 175.800 0.136 0.000 0.907 319 F CA 0.994 59.108 58.000 0.190 0.000 1.028 319 F CB -1.219 37.772 39.000 -0.015 0.000 1.022 319 F HN 0.906 nan 8.300 nan 0.000 0.665 320 G N -0.157 108.624 108.800 -0.032 0.000 2.166 320 G HA2 0.071 4.031 3.960 -0.001 0.000 0.260 320 G HA3 0.071 4.031 3.960 -0.001 0.000 0.260 320 G C 2.263 176.907 174.900 -0.427 0.000 0.986 320 G CA 1.161 46.107 45.100 -0.256 0.000 0.683 320 G HN 2.337 nan 8.290 nan 0.000 0.527 321 G N -1.916 106.765 108.800 -0.198 0.000 2.184 321 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.264 321 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.264 321 G C 0.349 175.159 174.900 -0.150 0.000 0.975 321 G CA 0.489 45.487 45.100 -0.170 0.000 0.642 321 G HN 1.211 nan 8.290 nan 0.000 0.536 322 F N 1.739 121.675 119.950 -0.022 0.000 2.504 322 F HA 0.385 4.912 4.527 -0.000 0.000 0.369 322 F C 1.344 177.232 175.800 0.147 0.000 1.082 322 F CA -0.241 57.767 58.000 0.014 0.000 1.216 322 F CB 0.713 39.635 39.000 -0.130 0.000 1.108 322 F HN -0.058 nan 8.300 nan 0.000 0.554 323 K N 2.427 123.010 120.400 0.304 0.000 2.430 323 K HA -0.001 4.319 4.320 -0.001 0.000 0.280 323 K C 1.225 177.974 176.600 0.248 0.000 1.063 323 K CA 0.250 56.671 56.287 0.222 0.000 1.071 323 K CB 0.430 33.024 32.500 0.157 0.000 0.899 323 K HN 0.800 nan 8.250 nan 0.000 0.473 324 S N 3.415 119.241 115.700 0.210 0.000 2.355 324 S HA -0.211 4.259 4.470 -0.001 0.000 0.222 324 S C 1.904 176.577 174.600 0.123 0.000 1.031 324 S CA 0.893 59.221 58.200 0.213 0.000 0.993 324 S CB -0.069 63.088 63.200 -0.072 0.000 0.859 324 S HN 0.633 nan 8.310 nan 0.000 0.453 325 K N 1.078 121.513 120.400 0.057 0.000 2.097 325 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 325 K C 1.481 178.113 176.600 0.053 0.000 1.050 325 K CA 1.508 57.817 56.287 0.037 0.000 0.938 325 K CB -0.187 32.321 32.500 0.013 0.000 0.718 325 K HN 0.295 nan 8.250 nan 0.000 0.442 326 D N -0.301 120.141 120.400 0.069 0.000 2.117 326 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 326 D C 1.772 178.111 176.300 0.066 0.000 0.982 326 D CA 1.173 55.214 54.000 0.068 0.000 0.828 326 D CB 0.024 40.873 40.800 0.082 0.000 0.967 326 D HN 0.110 nan 8.370 nan 0.000 0.464 327 S N -0.253 115.496 115.700 0.081 0.000 2.421 327 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 327 S C 2.302 176.868 174.600 -0.056 0.000 1.035 327 S CA -0.025 58.171 58.200 -0.006 0.000 0.953 327 S CB 0.155 63.315 63.200 -0.066 0.000 0.810 327 S HN 0.032 nan 8.310 nan 0.000 0.497 328 V N 3.183 123.119 119.914 0.036 0.000 2.287 328 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 328 V C -0.805 175.310 176.094 0.036 0.000 1.053 328 V CA 1.897 64.232 62.300 0.058 0.000 1.027 328 V CB -1.587 30.310 31.823 0.124 0.000 0.646 328 V HN 0.325 nan 8.190 nan 0.000 0.447 329 P HA -0.149 nan 4.420 nan 0.000 0.216 329 P C 1.554 178.872 177.300 0.029 0.000 1.150 329 P CA 1.441 64.560 63.100 0.031 0.000 0.837 329 P CB -0.062 31.654 31.700 0.027 0.000 0.786 330 K N -0.760 119.653 120.400 0.022 0.000 2.103 330 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 330 K C 2.067 178.696 176.600 0.048 0.000 1.052 330 K CA 0.996 57.301 56.287 0.029 0.000 0.945 330 K CB -0.614 31.903 32.500 0.029 0.000 0.722 330 K HN 0.184 nan 8.250 nan 0.000 0.443 331 L N 0.660 121.901 121.223 0.030 0.000 2.093 331 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 331 L C 2.339 179.335 176.870 0.210 0.000 1.085 331 L CA 0.713 55.632 54.840 0.132 0.000 0.755 331 L CB -0.418 41.641 42.059 0.000 0.000 0.904 331 L HN -0.050 nan 8.230 nan 0.000 0.435 332 V N 0.178 120.162 119.914 0.117 0.000 2.261 332 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 332 V C 2.789 178.926 176.094 0.072 0.000 1.047 332 V CA 1.921 64.285 62.300 0.106 0.000 1.015 332 V CB -0.973 30.891 31.823 0.069 0.000 0.642 332 V HN 0.492 nan 8.190 nan 0.000 0.446 333 A N -0.046 122.795 122.820 0.036 0.000 1.908 333 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 333 A C 1.971 179.523 177.584 -0.052 0.000 1.181 333 A CA 2.201 54.235 52.037 -0.006 0.000 0.627 333 A CB -0.715 18.286 19.000 0.003 0.000 0.818 333 A HN 0.561 nan 8.150 nan 0.000 0.445 334 D N -1.184 119.201 120.400 -0.025 0.000 2.144 334 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 334 D C 1.568 177.625 176.300 -0.406 0.000 0.984 334 D CA 1.257 55.199 54.000 -0.097 0.000 0.834 334 D CB -0.462 40.401 40.800 0.105 0.000 0.955 334 D HN 0.487 nan 8.370 nan 0.000 0.465 335 F N 1.154 120.684 119.950 -0.699 0.000 2.134 335 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 335 F C 2.077 177.582 175.800 -0.491 0.000 1.097 335 F CA 1.116 58.539 58.000 -0.962 0.000 1.264 335 F CB -0.157 38.424 39.000 -0.698 0.000 1.001 335 F HN -0.181 nan 8.300 nan 0.000 0.479 336 M N 0.396 119.749 119.600 -0.410 0.000 2.213 336 M HA -0.049 4.431 4.480 -0.001 0.000 0.263 336 M C 2.185 178.270 176.300 -0.359 0.000 1.062 336 M CA 1.432 56.504 55.300 -0.379 0.000 1.105 336 M CB -2.044 30.462 32.600 -0.157 0.000 1.385 336 M HN 0.296 nan 8.290 nan 0.000 0.417 337 A N -0.191 122.449 122.820 -0.301 0.000 2.302 337 A HA 0.077 4.397 4.320 -0.001 0.000 0.219 337 A C 0.783 178.205 177.584 -0.270 0.000 1.243 337 A CA 0.051 51.951 52.037 -0.229 0.000 0.856 337 A CB -0.577 18.336 19.000 -0.144 0.000 0.893 337 A HN 0.565 nan 8.150 nan 0.000 0.491 338 K N -1.170 118.976 120.400 -0.423 0.000 3.117 338 K HA -0.218 4.102 4.320 -0.001 0.000 0.269 338 K C 0.627 177.062 176.600 -0.276 0.000 1.098 338 K CA 1.223 57.270 56.287 -0.400 0.000 0.785 338 K CB -1.420 30.915 32.500 -0.275 0.000 1.242 338 K HN 0.596 nan 8.250 nan 0.000 0.491 339 K N -0.109 120.100 120.400 -0.318 0.000 2.296 339 K HA 0.001 4.320 4.320 -0.001 0.000 0.200 339 K C 0.512 177.133 176.600 0.035 0.000 1.048 339 K CA 1.167 57.388 56.287 -0.111 0.000 0.966 339 K CB 0.065 32.550 32.500 -0.026 0.000 0.754 339 K HN 0.371 nan 8.250 nan 0.000 0.466 340 F N -2.235 117.691 119.950 -0.039 0.000 2.711 340 F HA 0.682 5.209 4.527 -0.001 0.000 0.313 340 F C -1.443 174.355 175.800 -0.003 0.000 1.141 340 F CA -1.938 56.045 58.000 -0.029 0.000 0.941 340 F CB 0.838 39.759 39.000 -0.132 0.000 1.349 340 F HN -0.324 nan 8.300 nan 0.000 0.464 341 A N 1.251 124.248 122.820 0.295 0.000 2.340 341 A HA 0.798 5.118 4.320 -0.001 0.000 0.331 341 A C -0.475 177.241 177.584 0.221 0.000 1.140 341 A CA -0.703 51.475 52.037 0.235 0.000 0.801 341 A CB 1.214 20.302 19.000 0.146 0.000 1.234 341 A HN 0.980 nan 8.150 nan 0.000 0.469 342 L N 0.160 121.489 121.223 0.176 0.000 2.577 342 L HA 0.101 4.441 4.340 -0.001 0.000 0.225 342 L C 1.158 178.045 176.870 0.028 0.000 1.053 342 L CA 0.108 54.939 54.840 -0.016 0.000 0.866 342 L CB -0.134 41.738 42.059 -0.312 0.000 1.132 342 L HN 0.664 nan 8.230 nan 0.000 0.486 343 D N 1.147 121.590 120.400 0.071 0.000 2.170 343 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 343 D C -0.669 175.657 176.300 0.043 0.000 1.004 343 D CA 1.573 55.603 54.000 0.051 0.000 0.860 343 D CB -1.284 39.551 40.800 0.057 0.000 0.931 343 D HN 0.245 nan 8.370 nan 0.000 0.448 344 P HA -0.061 nan 4.420 nan 0.000 0.221 344 P C 1.406 178.740 177.300 0.056 0.000 1.145 344 P CA 0.736 63.871 63.100 0.059 0.000 0.795 344 P CB -0.018 31.731 31.700 0.081 0.000 0.775 345 L N -2.019 119.240 121.223 0.060 0.000 2.375 345 L HA 0.088 4.428 4.340 -0.001 0.000 0.215 345 L C 1.029 177.922 176.870 0.038 0.000 1.108 345 L CA 0.200 55.075 54.840 0.059 0.000 0.830 345 L CB -0.304 41.800 42.059 0.075 0.000 0.959 345 L HN -0.098 nan 8.230 nan 0.000 0.457 346 I N 0.524 121.107 120.570 0.022 0.000 2.297 346 I HA 0.040 4.209 4.170 -0.001 0.000 0.291 346 I C 1.209 177.318 176.117 -0.015 0.000 1.033 346 I CA -0.026 61.280 61.300 0.010 0.000 1.253 346 I CB 1.441 39.442 38.000 0.001 0.000 1.396 346 I HN 0.067 nan 8.210 nan 0.000 0.476 347 T N 0.444 114.990 114.554 -0.013 0.000 2.990 347 T HA 0.230 4.579 4.350 -0.001 0.000 0.249 347 T C 0.381 174.836 174.700 -0.408 0.000 1.039 347 T CA 0.188 62.197 62.100 -0.151 0.000 1.036 347 T CB 0.018 68.841 68.868 -0.075 0.000 0.994 347 T HN 0.501 nan 8.240 nan 0.000 0.489 348 H N -0.415 118.641 119.070 -0.024 0.000 2.930 348 H HA 0.728 5.284 4.556 -0.001 0.000 0.371 348 H C -1.543 173.764 175.328 -0.035 0.000 1.169 348 H CA -0.778 55.252 56.048 -0.031 0.000 1.157 348 H CB 2.385 32.122 29.762 -0.042 0.000 1.789 348 H HN 0.028 nan 8.280 nan 0.000 0.547 349 V N 3.948 123.907 119.914 0.075 0.000 2.525 349 V HA 0.411 4.531 4.120 -0.001 0.000 0.299 349 V C -0.724 175.377 176.094 0.012 0.000 1.034 349 V CA -0.545 61.771 62.300 0.027 0.000 0.863 349 V CB 1.470 33.298 31.823 0.008 0.000 0.999 349 V HN 0.496 nan 8.190 nan 0.000 0.423 350 L N 6.373 127.584 121.223 -0.020 0.000 2.371 350 L HA 0.640 4.980 4.340 -0.001 0.000 0.262 350 L C -2.467 174.354 176.870 -0.083 0.000 1.006 350 L CA -1.963 52.849 54.840 -0.048 0.000 0.818 350 L CB 3.504 45.522 42.059 -0.069 0.000 1.354 350 L HN 0.392 nan 8.230 nan 0.000 0.415 351 P HA -0.020 nan 4.420 nan 0.000 0.272 351 P C 0.514 177.708 177.300 -0.176 0.000 1.223 351 P CA -0.233 62.796 63.100 -0.118 0.000 0.784 351 P CB 0.716 32.369 31.700 -0.079 0.000 0.923 352 F N 2.659 122.341 119.950 -0.447 0.000 2.154 352 F HA -0.206 4.320 4.527 -0.001 0.000 0.301 352 F C 1.671 177.279 175.800 -0.320 0.000 1.087 352 F CA 1.863 59.530 58.000 -0.555 0.000 1.274 352 F CB -0.751 37.636 39.000 -1.023 0.000 1.009 352 F HN 0.267 nan 8.300 nan 0.000 0.485 353 E N 0.275 120.210 120.200 -0.441 0.000 2.333 353 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 353 E C 1.304 177.689 176.600 -0.358 0.000 1.007 353 E CA 0.974 57.107 56.400 -0.446 0.000 0.845 353 E CB -0.254 29.334 29.700 -0.188 0.000 0.766 353 E HN 0.410 nan 8.360 nan 0.000 0.507 354 K N 0.313 120.538 120.400 -0.292 0.000 2.500 354 K HA 0.172 4.491 4.320 -0.001 0.000 0.206 354 K C 1.367 177.837 176.600 -0.218 0.000 1.034 354 K CA -0.155 56.009 56.287 -0.205 0.000 1.179 354 K CB 0.125 32.543 32.500 -0.136 0.000 0.884 354 K HN 0.167 nan 8.250 nan 0.000 0.493 355 I N 1.507 121.872 120.570 -0.341 0.000 2.145 355 I HA -0.438 3.732 4.170 -0.001 0.000 0.244 355 I C 1.566 177.645 176.117 -0.064 0.000 1.075 355 I CA 1.642 62.752 61.300 -0.316 0.000 1.332 355 I CB 0.077 37.706 38.000 -0.618 0.000 1.033 355 I HN 0.333 nan 8.210 nan 0.000 0.410 356 N N 0.465 119.135 118.700 -0.050 0.000 2.166 356 N HA -0.256 4.483 4.740 -0.001 0.000 0.186 356 N C 1.754 177.302 175.510 0.063 0.000 1.019 356 N CA 1.558 54.648 53.050 0.067 0.000 0.856 356 N CB -0.385 38.116 38.487 0.023 0.000 0.993 356 N HN 0.562 nan 8.380 nan 0.000 0.426 357 E N 0.536 120.728 120.200 -0.014 0.000 2.085 357 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 357 E C 1.947 178.513 176.600 -0.058 0.000 0.994 357 E CA 1.201 57.579 56.400 -0.038 0.000 0.801 357 E CB -0.216 29.445 29.700 -0.065 0.000 0.743 357 E HN 0.346 nan 8.360 nan 0.000 0.453 358 G N 0.088 108.846 108.800 -0.070 0.000 2.440 358 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 358 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 358 G C 1.244 176.048 174.900 -0.160 0.000 1.154 358 G CA 0.770 45.783 45.100 -0.146 0.000 0.767 358 G HN 0.245 nan 8.290 nan 0.000 0.552 359 F N 1.413 121.312 119.950 -0.084 0.000 2.206 359 F HA 0.050 4.577 4.527 -0.001 0.000 0.298 359 F C 2.457 178.243 175.800 -0.022 0.000 1.090 359 F CA 1.147 59.139 58.000 -0.012 0.000 1.323 359 F CB -0.060 38.995 39.000 0.091 0.000 1.028 359 F HN 0.052 nan 8.300 nan 0.000 0.492 360 D N 0.460 120.932 120.400 0.120 0.000 2.123 360 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 360 D C 2.464 178.751 176.300 -0.022 0.000 0.992 360 D CA 1.279 55.302 54.000 0.039 0.000 0.833 360 D CB -0.630 40.174 40.800 0.006 0.000 0.954 360 D HN 0.245 nan 8.370 nan 0.000 0.455 361 L N 0.105 121.272 121.223 -0.093 0.000 2.017 361 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 361 L C 2.497 179.295 176.870 -0.119 0.000 1.073 361 L CA 0.553 55.289 54.840 -0.173 0.000 0.745 361 L CB -0.378 41.456 42.059 -0.374 0.000 0.894 361 L HN 0.070 nan 8.230 nan 0.000 0.432 362 L N -0.047 121.106 121.223 -0.116 0.000 2.012 362 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 362 L C 2.686 179.546 176.870 -0.017 0.000 1.073 362 L CA 1.804 56.595 54.840 -0.082 0.000 0.748 362 L CB -0.421 41.554 42.059 -0.139 0.000 0.891 362 L HN 0.082 nan 8.230 nan 0.000 0.431 363 R N -0.797 119.714 120.500 0.017 0.000 2.115 363 R HA -0.061 4.278 4.340 -0.001 0.000 0.226 363 R C 2.352 178.666 176.300 0.023 0.000 1.100 363 R CA 1.213 57.339 56.100 0.044 0.000 0.980 363 R CB -0.467 29.877 30.300 0.073 0.000 0.875 363 R HN 0.638 nan 8.270 nan 0.000 0.445 364 S N -0.704 114.999 115.700 0.005 0.000 2.515 364 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 364 S C 1.552 176.152 174.600 -0.001 0.000 0.987 364 S CA 0.767 58.966 58.200 -0.001 0.000 0.936 364 S CB 0.266 63.458 63.200 -0.013 0.000 0.766 364 S HN 0.521 nan 8.310 nan 0.000 0.528 365 G N 0.986 109.786 108.800 -0.001 0.000 2.175 365 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 365 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 365 G C 0.589 175.492 174.900 0.005 0.000 0.982 365 G CA 0.466 45.568 45.100 0.002 0.000 0.641 365 G HN 0.571 nan 8.290 nan 0.000 0.527 366 E N 0.675 120.876 120.200 0.003 0.000 2.216 366 E HA 0.119 4.469 4.350 -0.001 0.000 0.192 366 E C 1.541 178.204 176.600 0.105 0.000 0.988 366 E CA 1.090 57.513 56.400 0.038 0.000 0.834 366 E CB 0.001 29.719 29.700 0.030 0.000 0.772 366 E HN 0.727 nan 8.360 nan 0.000 0.479 367 S N -0.701 115.031 115.700 0.054 0.000 2.681 367 S HA 0.343 4.812 4.470 -0.001 0.000 0.299 367 S C 0.808 175.452 174.600 0.074 0.000 1.113 367 S CA -1.028 57.248 58.200 0.128 0.000 1.013 367 S CB 1.474 64.680 63.200 0.011 0.000 1.076 367 S HN 0.039 nan 8.310 nan 0.000 0.534 368 I N -0.014 120.610 120.570 0.090 0.000 4.518 368 I HA 0.357 4.526 4.170 -0.001 0.000 0.231 368 I C 0.630 176.767 176.117 0.033 0.000 1.003 368 I CA 0.391 61.723 61.300 0.053 0.000 1.610 368 I CB -0.675 37.359 38.000 0.056 0.000 1.481 368 I HN 0.527 nan 8.210 nan 0.000 0.462 369 R N 1.405 121.930 120.500 0.041 0.000 2.295 369 R HA 0.414 4.754 4.340 -0.001 0.000 0.324 369 R C -0.861 175.459 176.300 0.033 0.000 0.968 369 R CA -0.271 55.839 56.100 0.016 0.000 0.837 369 R CB 1.152 31.462 30.300 0.017 0.000 1.133 369 R HN 0.195 nan 8.270 nan 0.000 0.450 370 T N 4.374 118.920 114.554 -0.014 0.000 2.771 370 T HA 0.375 4.725 4.350 -0.001 0.000 0.291 370 T C 0.501 175.185 174.700 -0.026 0.000 0.954 370 T CA -0.357 61.738 62.100 -0.009 0.000 1.045 370 T CB 0.603 69.414 68.868 -0.096 0.000 0.917 370 T HN 0.183 nan 8.240 nan 0.000 0.484 371 I N 4.587 125.157 120.570 -0.001 0.000 2.315 371 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 371 I C 0.136 176.245 176.117 -0.012 0.000 1.006 371 I CA -0.841 60.462 61.300 0.005 0.000 1.265 371 I CB 0.885 38.894 38.000 0.015 0.000 1.387 371 I HN 0.484 nan 8.210 nan 0.000 0.475 372 L N 6.622 127.838 121.223 -0.011 0.000 2.265 372 L HA 0.375 4.715 4.340 -0.001 0.000 0.288 372 L C 0.640 177.452 176.870 -0.097 0.000 1.058 372 L CA -0.350 54.446 54.840 -0.074 0.000 0.809 372 L CB 1.105 43.124 42.059 -0.067 0.000 1.179 372 L HN 0.669 nan 8.230 nan 0.000 0.429 373 T N -0.874 113.589 114.554 -0.151 0.000 2.945 373 T HA 0.706 5.055 4.350 -0.001 0.000 0.286 373 T C -0.347 174.189 174.700 -0.273 0.000 1.025 373 T CA -0.614 61.435 62.100 -0.084 0.000 1.039 373 T CB 1.599 70.472 68.868 0.009 0.000 1.068 373 T HN 0.104 nan 8.240 nan 0.000 0.497 374 F N 0.000 119.951 119.950 0.002 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 374 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574