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 1n64_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VTETGEPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARFLLRQF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.034 176.000 0.056 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 2 I N 2.308 122.916 120.570 0.064 0.000 2.428 2 I HA 0.333 4.468 4.170 -0.058 0.000 0.289 2 I C -0.147 176.032 176.117 0.102 0.000 1.019 2 I CA 0.449 61.820 61.300 0.118 0.000 1.351 2 I CB 1.447 39.504 38.000 0.096 0.000 1.412 2 I HN 0.236 nan 8.210 nan 0.000 0.513 3 Q N 5.061 124.939 119.800 0.129 0.000 2.416 3 Q HA 0.694 4.999 4.340 -0.058 0.000 0.281 3 Q C -1.758 174.306 176.000 0.106 0.000 1.067 3 Q CA -0.839 55.021 55.803 0.095 0.000 0.809 3 Q CB 2.776 31.549 28.738 0.058 0.000 1.418 3 Q HN 0.514 nan 8.270 nan 0.000 0.411 4 L N 2.474 123.746 121.223 0.082 0.000 2.415 4 L HA 0.502 4.807 4.340 -0.058 0.000 0.268 4 L C -0.963 175.933 176.870 0.043 0.000 0.984 4 L CA -0.811 54.066 54.840 0.062 0.000 0.853 4 L CB 1.864 43.952 42.059 0.049 0.000 1.215 4 L HN 0.305 nan 8.230 nan 0.000 0.419 5 V N 2.903 122.831 119.914 0.023 0.000 2.394 5 V HA 0.372 4.457 4.120 -0.058 0.000 0.282 5 V C -0.056 176.052 176.094 0.023 0.000 1.031 5 V CA -0.478 61.836 62.300 0.023 0.000 0.881 5 V CB 1.641 33.471 31.823 0.011 0.000 0.982 5 V HN 0.722 nan 8.190 nan 0.000 0.451 6 Q N 1.917 121.741 119.800 0.039 0.000 2.306 6 Q HA 0.489 4.794 4.340 -0.058 0.000 0.265 6 Q C 0.146 176.179 176.000 0.055 0.000 1.022 6 Q CA -0.536 55.301 55.803 0.057 0.000 0.853 6 Q CB 2.185 30.967 28.738 0.073 0.000 1.327 6 Q HN 0.965 nan 8.270 nan 0.000 0.449 7 S N 0.548 116.292 115.700 0.073 0.000 2.560 7 S HA 0.198 4.633 4.470 -0.058 0.000 0.276 7 S C 0.613 175.241 174.600 0.046 0.000 1.350 7 S CA -0.368 57.869 58.200 0.062 0.000 1.024 7 S CB 0.418 63.667 63.200 0.083 0.000 0.864 7 S HN 0.706 nan 8.310 nan 0.000 0.536 8 G N 0.572 109.390 108.800 0.029 0.000 2.651 8 G HA2 0.474 4.399 3.960 -0.058 0.000 0.260 8 G HA3 0.474 4.399 3.960 -0.058 0.000 0.260 8 G C -2.763 172.146 174.900 0.014 0.000 1.216 8 G CA -1.619 43.489 45.100 0.013 0.000 0.913 8 G HN 0.612 nan 8.290 nan 0.000 0.535 9 P HA 0.102 nan 4.420 nan 0.000 0.265 9 P C -0.408 176.896 177.300 0.008 0.000 1.187 9 P CA 0.481 63.582 63.100 0.002 0.000 0.766 9 P CB 0.615 32.303 31.700 -0.021 0.000 0.820 10 E N 2.086 122.300 120.200 0.024 0.000 2.212 10 E HA 0.440 4.755 4.350 -0.058 0.000 0.268 10 E C -0.831 175.792 176.600 0.038 0.000 0.902 10 E CA -0.723 55.694 56.400 0.027 0.000 0.779 10 E CB 2.111 31.827 29.700 0.028 0.000 1.172 10 E HN 0.365 nan 8.360 nan 0.000 0.409 11 L N 3.107 124.357 121.223 0.043 0.000 2.388 11 L HA 0.361 4.666 4.340 -0.058 0.000 0.267 11 L C -1.134 175.785 176.870 0.082 0.000 0.995 11 L CA -0.507 54.378 54.840 0.074 0.000 0.864 11 L CB 0.621 42.733 42.059 0.088 0.000 1.216 11 L HN 0.227 nan 8.230 nan 0.000 0.430 12 K N 3.898 124.346 120.400 0.080 0.000 2.281 12 K HA 0.519 4.804 4.320 -0.058 0.000 0.242 12 K C -0.684 175.961 176.600 0.075 0.000 0.971 12 K CA -0.698 55.626 56.287 0.060 0.000 0.834 12 K CB 2.690 35.208 32.500 0.031 0.000 1.181 12 K HN 0.547 nan 8.250 nan 0.000 0.435 13 K N 0.367 120.798 120.400 0.053 0.000 2.139 13 K HA 0.525 4.810 4.320 -0.058 0.000 0.243 13 K C -2.564 174.054 176.600 0.030 0.000 0.983 13 K CA -1.961 54.355 56.287 0.050 0.000 0.890 13 K CB 0.304 32.825 32.500 0.035 0.000 1.090 13 K HN 0.081 nan 8.250 nan 0.000 0.445 14 P HA -0.048 nan 4.420 nan 0.000 0.265 14 P C 0.602 177.901 177.300 -0.003 0.000 1.187 14 P CA 1.342 64.450 63.100 0.014 0.000 0.766 14 P CB 0.559 32.268 31.700 0.015 0.000 0.820 15 G N 1.173 109.963 108.800 -0.016 0.000 2.454 15 G HA2 -0.227 3.698 3.960 -0.058 0.000 0.225 15 G HA3 -0.227 3.698 3.960 -0.058 0.000 0.225 15 G C 0.473 175.350 174.900 -0.039 0.000 1.138 15 G CA -0.240 44.842 45.100 -0.029 0.000 0.667 15 G HN 0.547 nan 8.290 nan 0.000 0.512 16 E N 1.820 122.003 120.200 -0.028 0.000 2.428 16 E HA 0.464 4.779 4.350 -0.058 0.000 0.257 16 E C 0.835 177.403 176.600 -0.054 0.000 1.197 16 E CA 0.955 57.334 56.400 -0.035 0.000 0.974 16 E CB 0.759 30.449 29.700 -0.018 0.000 0.976 16 E HN 0.709 nan 8.360 nan 0.000 0.463 17 T N -2.435 112.081 114.554 -0.063 0.000 2.924 17 T HA 0.647 4.962 4.350 -0.058 0.000 0.291 17 T C -0.510 174.144 174.700 -0.077 0.000 1.045 17 T CA -0.837 61.208 62.100 -0.090 0.000 1.015 17 T CB 1.631 70.436 68.868 -0.106 0.000 1.103 17 T HN 0.198 nan 8.240 nan 0.000 0.496 18 V N 0.497 120.353 119.914 -0.097 0.000 3.078 18 V HA 0.876 4.961 4.120 -0.058 0.000 0.311 18 V C -1.582 174.455 176.094 -0.096 0.000 1.138 18 V CA -0.983 61.269 62.300 -0.080 0.000 1.007 18 V CB 2.173 33.954 31.823 -0.070 0.000 1.045 18 V HN 1.252 nan 8.190 nan 0.000 0.432 19 K N 4.922 125.284 120.400 -0.063 0.000 2.535 19 K HA 0.645 4.930 4.320 -0.058 0.000 0.251 19 K C -1.403 175.209 176.600 0.021 0.000 0.942 19 K CA -0.635 55.626 56.287 -0.043 0.000 0.798 19 K CB 1.876 34.346 32.500 -0.050 0.000 1.267 19 K HN 0.812 nan 8.250 nan 0.000 0.434 20 I N -0.270 120.332 120.570 0.053 0.000 2.957 20 I HA 0.648 4.783 4.170 -0.058 0.000 0.310 20 I C -0.438 175.839 176.117 0.268 0.000 1.063 20 I CA -0.731 60.647 61.300 0.130 0.000 1.033 20 I CB 2.212 40.266 38.000 0.091 0.000 1.230 20 I HN 0.659 nan 8.210 nan 0.000 0.447 21 S N 2.163 118.009 115.700 0.244 0.000 2.715 21 S HA 0.753 5.188 4.470 -0.058 0.000 0.307 21 S C -0.812 173.867 174.600 0.132 0.000 1.119 21 S CA -0.697 57.586 58.200 0.138 0.000 0.937 21 S CB 1.684 64.916 63.200 0.054 0.000 1.150 21 S HN 1.069 nan 8.310 nan 0.000 0.521 22 c N 1.471 120.069 118.600 -0.005 0.000 2.982 22 c HA 0.589 5.124 4.570 -0.058 0.000 0.372 22 c C -0.892 173.150 174.090 -0.080 0.000 1.061 22 c CA -0.496 55.818 56.329 -0.026 0.000 1.309 22 c CB -0.279 42.166 42.510 -0.107 0.000 1.766 22 c HN 1.052 nan 8.230 nan 0.000 0.504 23 K N 4.246 124.602 120.400 -0.072 0.000 2.234 23 K HA 0.719 5.004 4.320 -0.058 0.000 0.277 23 K C 0.242 176.808 176.600 -0.057 0.000 1.038 23 K CA -0.035 56.186 56.287 -0.110 0.000 0.888 23 K CB 1.309 33.748 32.500 -0.101 0.000 1.091 23 K HN 0.871 nan 8.250 nan 0.000 0.467 24 A N 2.755 125.528 122.820 -0.078 0.000 2.316 24 A HA 0.564 4.849 4.320 -0.058 0.000 0.284 24 A C -0.838 176.666 177.584 -0.134 0.000 1.115 24 A CA -0.369 51.663 52.037 -0.009 0.000 0.812 24 A CB 0.845 19.891 19.000 0.076 0.000 1.064 24 A HN 0.680 nan 8.150 nan 0.000 0.489 25 S N -0.805 114.856 115.700 -0.065 0.000 2.533 25 S HA 0.651 5.086 4.470 -0.058 0.000 0.271 25 S C 0.453 175.072 174.600 0.031 0.000 1.143 25 S CA 0.085 58.249 58.200 -0.061 0.000 0.891 25 S CB 1.666 64.856 63.200 -0.018 0.000 1.105 25 S HN 2.399 nan 8.310 nan 0.000 0.468 26 G N 0.840 109.651 108.800 0.018 0.000 2.175 26 G HA2 -0.207 3.718 3.960 -0.058 0.000 0.244 26 G HA3 -0.207 3.718 3.960 -0.058 0.000 0.244 26 G C -0.328 174.693 174.900 0.201 0.000 0.982 26 G CA 0.805 45.966 45.100 0.101 0.000 0.641 26 G HN 1.455 nan 8.290 nan 0.000 0.527 27 Y N -1.371 118.990 120.300 0.101 0.000 2.655 27 Y HA 0.705 5.219 4.550 -0.059 0.000 0.336 27 Y C 0.143 176.168 175.900 0.209 0.000 1.154 27 Y CA -0.724 57.472 58.100 0.160 0.000 1.055 27 Y CB 0.508 39.072 38.460 0.172 0.000 1.295 27 Y HN 0.570 nan 8.280 nan 0.000 0.465 28 T N 0.334 115.139 114.554 0.418 0.000 2.855 28 T HA 0.107 4.422 4.350 -0.058 0.000 0.290 28 T C 0.593 175.516 174.700 0.372 0.000 0.941 28 T CA -0.366 61.886 62.100 0.254 0.000 1.030 28 T CB -0.412 68.569 68.868 0.188 0.000 0.935 28 T HN 0.698 nan 8.240 nan 0.000 0.564 29 F N 3.922 123.816 119.950 -0.094 0.000 2.063 29 F HA -0.231 4.261 4.527 -0.058 0.000 0.298 29 F C 2.495 178.428 175.800 0.222 0.000 1.105 29 F CA 2.413 60.414 58.000 0.002 0.000 1.215 29 F CB -0.868 38.063 39.000 -0.114 0.000 0.972 29 F HN 0.583 nan 8.300 nan 0.000 0.483 30 T N -0.943 113.696 114.554 0.142 0.000 3.077 30 T HA -0.129 4.186 4.350 -0.058 0.000 0.269 30 T C 1.041 175.697 174.700 -0.074 0.000 1.146 30 T CA 1.479 63.581 62.100 0.003 0.000 1.091 30 T CB -0.509 68.407 68.868 0.080 0.000 0.892 30 T HN 0.283 nan 8.240 nan 0.000 0.533 31 D N -0.385 119.942 120.400 -0.122 0.000 2.349 31 D HA 0.231 4.836 4.640 -0.058 0.000 0.214 31 D C -0.475 175.367 176.300 -0.763 0.000 1.063 31 D CA 0.244 53.973 54.000 -0.453 0.000 0.847 31 D CB 0.279 40.686 40.800 -0.655 0.000 0.933 31 D HN 0.379 nan 8.370 nan 0.000 0.513 32 F N 0.272 120.245 119.950 0.038 0.000 2.578 32 F HA 0.295 4.787 4.527 -0.058 0.000 0.311 32 F C 0.479 176.306 175.800 0.046 0.000 1.094 32 F CA -1.602 56.407 58.000 0.015 0.000 0.923 32 F CB 1.312 40.256 39.000 -0.093 0.000 1.230 32 F HN -0.357 nan 8.300 nan 0.000 0.450 33 S N 1.852 117.758 115.700 0.343 0.000 2.572 33 S HA 0.518 4.953 4.470 -0.058 0.000 0.279 33 S C -0.461 174.364 174.600 0.375 0.000 1.341 33 S CA -0.591 57.843 58.200 0.389 0.000 1.043 33 S CB 1.032 64.521 63.200 0.482 0.000 0.887 33 S HN 0.617 nan 8.310 nan 0.000 0.516 34 M N 2.991 122.742 119.600 0.250 0.000 2.227 34 M HA 0.426 4.871 4.480 -0.058 0.000 0.335 34 M C -0.902 175.412 176.300 0.025 0.000 1.053 34 M CA -0.176 55.185 55.300 0.103 0.000 0.973 34 M CB 1.083 33.661 32.600 -0.037 0.000 1.623 34 M HN 0.851 nan 8.290 nan 0.000 0.434 35 H N 2.360 121.277 119.070 -0.254 0.000 2.616 35 H HA 0.459 4.979 4.556 -0.059 0.000 0.353 35 H C -1.552 173.352 175.328 -0.707 0.000 1.170 35 H CA -0.587 55.281 56.048 -0.300 0.000 1.212 35 H CB 1.457 31.231 29.762 0.020 0.000 1.653 35 H HN 0.689 nan 8.280 nan 0.000 0.537 36 W N 1.115 122.165 121.300 -0.417 0.000 2.600 36 W HA 0.469 5.092 4.660 -0.062 0.000 0.325 36 W C -0.994 175.338 176.519 -0.311 0.000 1.034 36 W CA -0.481 56.637 57.345 -0.378 0.000 1.226 36 W CB 1.600 30.760 29.460 -0.501 0.000 1.379 36 W HN 0.137 nan 8.180 nan 0.000 0.466 37 V N 4.846 124.804 119.914 0.072 0.000 2.656 37 V HA 0.450 4.535 4.120 -0.058 0.000 0.307 37 V C -0.175 176.065 176.094 0.244 0.000 1.051 37 V CA -0.969 61.404 62.300 0.122 0.000 0.893 37 V CB 1.573 33.511 31.823 0.191 0.000 0.999 37 V HN 0.614 nan 8.190 nan 0.000 0.426 38 N N 3.848 122.595 118.700 0.079 0.000 2.457 38 N HA 0.590 5.295 4.740 -0.058 0.000 0.290 38 N C -1.062 174.485 175.510 0.062 0.000 1.232 38 N CA -0.849 52.174 53.050 -0.045 0.000 0.852 38 N CB 2.804 41.095 38.487 -0.326 0.000 1.313 38 N HN 0.731 nan 8.380 nan 0.000 0.522 39 Q N 0.234 120.017 119.800 -0.028 0.000 2.371 39 Q HA 0.529 4.834 4.340 -0.058 0.000 0.244 39 Q C -1.749 174.249 176.000 -0.003 0.000 0.882 39 Q CA -0.629 55.215 55.803 0.068 0.000 0.866 39 Q CB 1.484 30.355 28.738 0.221 0.000 1.399 39 Q HN 0.856 nan 8.270 nan 0.000 0.432 40 A N 4.510 127.346 122.820 0.025 0.000 2.332 40 A HA 0.624 4.909 4.320 -0.058 0.000 0.258 40 A C -2.339 175.272 177.584 0.046 0.000 1.087 40 A CA -1.220 50.834 52.037 0.030 0.000 0.802 40 A CB -0.079 18.956 19.000 0.058 0.000 1.042 40 A HN 0.598 nan 8.150 nan 0.000 0.489 41 P HA 0.193 nan 4.420 nan 0.000 0.260 41 P C 0.764 178.098 177.300 0.057 0.000 1.185 41 P CA 2.126 65.259 63.100 0.055 0.000 0.763 41 P CB 0.289 32.028 31.700 0.064 0.000 0.776 42 G N 1.740 110.573 108.800 0.054 0.000 2.295 42 G HA2 -0.224 3.701 3.960 -0.058 0.000 0.287 42 G HA3 -0.224 3.701 3.960 -0.058 0.000 0.287 42 G C 0.067 174.998 174.900 0.051 0.000 1.055 42 G CA 0.033 45.163 45.100 0.051 0.000 0.922 42 G HN 0.473 nan 8.290 nan 0.000 0.503 43 K N -1.213 119.221 120.400 0.056 0.000 2.318 43 K HA 0.770 5.055 4.320 -0.058 0.000 0.265 43 K C 0.786 177.425 176.600 0.065 0.000 1.055 43 K CA -0.146 56.178 56.287 0.061 0.000 0.896 43 K CB 0.660 33.201 32.500 0.068 0.000 1.479 43 K HN 0.456 nan 8.250 nan 0.000 0.449 44 G N 0.170 109.014 108.800 0.073 0.000 2.543 44 G HA2 0.546 4.471 3.960 -0.058 0.000 0.290 44 G HA3 0.546 4.471 3.960 -0.058 0.000 0.290 44 G C -0.475 174.488 174.900 0.105 0.000 1.310 44 G CA -0.689 44.457 45.100 0.078 0.000 1.025 44 G HN 0.252 nan 8.290 nan 0.000 0.502 45 L N 0.776 122.067 121.223 0.112 0.000 2.350 45 L HA 0.345 4.650 4.340 -0.058 0.000 0.275 45 L C -0.319 176.670 176.870 0.198 0.000 1.099 45 L CA -0.734 54.197 54.840 0.153 0.000 0.808 45 L CB 0.914 43.059 42.059 0.143 0.000 1.149 45 L HN 0.344 nan 8.230 nan 0.000 0.442 46 N N 1.598 120.430 118.700 0.221 0.000 2.346 46 N HA 0.160 4.864 4.740 -0.058 0.000 0.289 46 N C -1.356 174.306 175.510 0.254 0.000 1.027 46 N CA -0.557 52.662 53.050 0.281 0.000 0.864 46 N CB 2.002 40.709 38.487 0.367 0.000 1.370 46 N HN 0.511 nan 8.380 nan 0.000 0.481 47 W N 3.406 124.798 121.300 0.153 0.000 2.304 47 W HA 0.201 4.826 4.660 -0.058 0.000 0.313 47 W C 0.897 177.438 176.519 0.037 0.000 1.323 47 W CA -0.160 57.260 57.345 0.126 0.000 1.223 47 W CB 0.500 30.076 29.460 0.193 0.000 1.237 47 W HN 0.585 nan 8.180 nan 0.000 0.535 48 M N 4.596 123.825 119.600 -0.618 0.000 2.545 48 M HA 0.299 4.744 4.480 -0.058 0.000 0.264 48 M C 1.129 177.107 176.300 -0.537 0.000 1.155 48 M CA 1.181 56.008 55.300 -0.788 0.000 1.162 48 M CB -0.017 32.117 32.600 -0.775 0.000 1.330 48 M HN 0.614 nan 8.290 nan 0.000 0.479 49 G N -0.100 107.981 108.800 -1.199 0.000 2.339 49 G HA2 0.169 4.094 3.960 -0.058 0.000 0.275 49 G HA3 0.169 4.094 3.960 -0.058 0.000 0.275 49 G C -2.522 172.042 174.900 -0.561 0.000 1.323 49 G CA -0.578 43.902 45.100 -1.034 0.000 0.927 49 G HN 0.366 nan 8.290 nan 0.000 0.486 50 W N -0.431 120.626 121.300 -0.404 0.000 3.074 50 W HA 0.779 5.403 4.660 -0.059 0.000 0.332 50 W C -0.390 176.014 176.519 -0.191 0.000 1.253 50 W CA -0.472 56.549 57.345 -0.540 0.000 1.180 50 W CB 0.167 29.014 29.460 -1.022 0.000 1.445 50 W HN 1.109 nan 8.180 nan 0.000 0.573 51 V N -0.839 119.006 119.914 -0.114 0.000 6.149 51 V HA 0.689 4.774 4.120 -0.058 0.000 0.279 51 V C 0.843 176.896 176.094 -0.069 0.000 1.601 51 V CA 0.763 62.967 62.300 -0.160 0.000 0.658 51 V CB 0.547 32.399 31.823 0.048 0.000 1.462 51 V HN 0.859 nan 8.190 nan 0.000 0.397 52 T N -5.230 109.326 114.554 0.004 0.000 3.154 52 T HA 0.195 4.510 4.350 -0.058 0.000 0.258 52 T C 1.212 175.892 174.700 -0.034 0.000 0.899 52 T CA 0.279 62.314 62.100 -0.108 0.000 0.908 52 T CB 0.289 68.927 68.868 -0.384 0.000 1.260 52 T HN 0.353 nan 8.240 nan 0.000 0.521 53 E N 1.200 121.397 120.200 -0.004 0.000 2.285 53 E HA 0.099 4.414 4.350 -0.058 0.000 0.194 53 E C 1.521 178.137 176.600 0.027 0.000 0.997 53 E CA 0.896 57.305 56.400 0.015 0.000 0.845 53 E CB 0.176 29.883 29.700 0.012 0.000 0.782 53 E HN 0.516 nan 8.360 nan 0.000 0.491 54 T N -2.145 112.422 114.554 0.021 0.000 2.964 54 T HA 0.230 4.545 4.350 -0.058 0.000 0.249 54 T C 1.045 175.748 174.700 0.005 0.000 1.000 54 T CA 0.882 62.989 62.100 0.012 0.000 0.992 54 T CB 0.550 69.419 68.868 0.002 0.000 1.087 54 T HN 0.306 nan 8.240 nan 0.000 0.489 55 G N 1.978 110.779 108.800 0.001 0.000 2.225 55 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.254 55 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.254 55 G C 0.032 174.907 174.900 -0.041 0.000 0.988 55 G CA 0.376 45.484 45.100 0.013 0.000 0.625 55 G HN 0.603 nan 8.290 nan 0.000 0.527 56 E N 2.406 122.544 120.200 -0.103 0.000 2.299 56 E HA 0.360 4.675 4.350 -0.058 0.000 0.272 56 E C -2.113 174.284 176.600 -0.338 0.000 1.043 56 E CA -1.395 54.900 56.400 -0.175 0.000 0.895 56 E CB 0.966 30.564 29.700 -0.170 0.000 1.011 56 E HN 0.307 nan 8.360 nan 0.000 0.432 57 P HA 0.236 nan 4.420 nan 0.000 0.293 57 P C -1.219 175.662 177.300 -0.698 0.000 1.291 57 P CA -0.627 62.166 63.100 -0.511 0.000 0.867 57 P CB 1.772 33.200 31.700 -0.453 0.000 1.074 58 T N 2.783 116.830 114.554 -0.845 0.000 2.841 58 T HA 0.478 4.793 4.350 -0.058 0.000 0.285 58 T C -0.850 173.562 174.700 -0.479 0.000 0.991 58 T CA -0.074 61.712 62.100 -0.523 0.000 0.966 58 T CB 0.329 69.017 68.868 -0.299 0.000 0.962 58 T HN 0.175 nan 8.240 nan 0.000 0.438 59 Y N 1.041 121.302 120.300 -0.064 0.000 2.446 59 Y HA 0.667 5.181 4.550 -0.059 0.000 0.338 59 Y C 0.516 176.467 175.900 0.085 0.000 1.055 59 Y CA -1.284 56.776 58.100 -0.067 0.000 1.101 59 Y CB 1.200 39.560 38.460 -0.168 0.000 1.221 59 Y HN 0.752 nan 8.280 nan 0.000 0.460 60 A N 1.639 124.634 122.820 0.292 0.000 2.354 60 A HA 0.185 4.470 4.320 -0.058 0.000 0.269 60 A C 0.925 178.681 177.584 0.287 0.000 1.109 60 A CA -0.506 51.758 52.037 0.379 0.000 0.800 60 A CB 0.142 19.445 19.000 0.504 0.000 1.045 60 A HN 0.931 nan 8.150 nan 0.000 0.489 61 D N 1.701 122.231 120.400 0.217 0.000 2.248 61 D HA -0.231 4.374 4.640 -0.058 0.000 0.191 61 D C 0.872 177.185 176.300 0.022 0.000 1.013 61 D CA 2.495 56.563 54.000 0.114 0.000 0.883 61 D CB -0.119 40.740 40.800 0.098 0.000 0.915 61 D HN 0.742 nan 8.370 nan 0.000 0.448 62 D N -1.103 119.269 120.400 -0.048 0.000 2.224 62 D HA -0.076 4.529 4.640 -0.058 0.000 0.205 62 D C 0.750 176.653 176.300 -0.662 0.000 0.965 62 D CA 0.539 54.315 54.000 -0.373 0.000 0.852 62 D CB -0.121 40.343 40.800 -0.560 0.000 0.947 62 D HN 0.269 nan 8.370 nan 0.000 0.494 63 F N 0.344 120.238 119.950 -0.093 0.000 2.923 63 F HA 0.310 4.802 4.527 -0.059 0.000 0.314 63 F C 0.471 176.212 175.800 -0.099 0.000 1.196 63 F CA -0.549 57.260 58.000 -0.318 0.000 1.320 63 F CB 0.224 38.905 39.000 -0.532 0.000 0.953 63 F HN -0.361 nan 8.300 nan 0.000 0.505 64 K N 0.690 121.116 120.400 0.044 0.000 2.367 64 K HA 0.616 4.901 4.320 -0.058 0.000 0.263 64 K C 0.542 177.120 176.600 -0.038 0.000 1.000 64 K CA 0.051 56.314 56.287 -0.040 0.000 0.891 64 K CB 0.833 33.343 32.500 0.016 0.000 1.117 64 K HN 0.420 nan 8.250 nan 0.000 0.443 65 G N 4.145 112.873 108.800 -0.120 0.000 3.714 65 G HA2 -0.181 3.743 3.960 -0.058 0.000 0.146 65 G HA3 -0.181 3.743 3.960 -0.058 0.000 0.146 65 G C 0.203 175.005 174.900 -0.165 0.000 2.286 65 G CA -0.387 44.652 45.100 -0.102 0.000 1.218 65 G HN 0.568 nan 8.290 nan 0.000 0.362 66 R N 0.415 120.806 120.500 -0.182 0.000 2.509 66 R HA 0.513 4.818 4.340 -0.058 0.000 0.300 66 R C -0.413 175.554 176.300 -0.554 0.000 0.985 66 R CA -0.241 55.639 56.100 -0.368 0.000 1.092 66 R CB 0.027 30.081 30.300 -0.410 0.000 1.237 66 R HN 0.276 nan 8.270 nan 0.000 0.546 67 F N 1.557 121.340 119.950 -0.279 0.000 2.450 67 F HA 0.656 5.147 4.527 -0.060 0.000 0.332 67 F C 0.306 175.821 175.800 -0.476 0.000 1.093 67 F CA -1.010 56.822 58.000 -0.279 0.000 1.003 67 F CB 1.956 40.870 39.000 -0.144 0.000 1.151 67 F HN 0.011 nan 8.300 nan 0.000 0.474 68 A N 3.756 126.510 122.820 -0.109 0.000 2.427 68 A HA 0.715 5.000 4.320 -0.058 0.000 0.298 68 A C -1.414 176.252 177.584 0.137 0.000 1.036 68 A CA -0.573 51.422 52.037 -0.069 0.000 0.701 68 A CB 0.621 19.576 19.000 -0.075 0.000 1.250 68 A HN 0.691 nan 8.150 nan 0.000 0.412 69 F N 2.090 122.139 119.950 0.164 0.000 2.408 69 F HA 0.516 5.007 4.527 -0.059 0.000 0.344 69 F C 0.844 176.692 175.800 0.080 0.000 1.112 69 F CA -0.367 57.635 58.000 0.003 0.000 1.096 69 F CB 1.979 40.940 39.000 -0.064 0.000 1.129 69 F HN 0.552 nan 8.300 nan 0.000 0.486 70 S N 3.315 119.217 115.700 0.336 0.000 2.677 70 S HA 0.812 5.247 4.470 -0.058 0.000 0.304 70 S C -1.220 173.613 174.600 0.388 0.000 1.108 70 S CA -0.748 57.639 58.200 0.311 0.000 0.944 70 S CB 2.456 65.828 63.200 0.286 0.000 1.127 70 S HN 0.337 nan 8.310 nan 0.000 0.511 71 L N 1.227 122.663 121.223 0.354 0.000 2.424 71 L HA 0.547 4.852 4.340 -0.058 0.000 0.258 71 L C -0.866 176.199 176.870 0.324 0.000 0.995 71 L CA -0.095 54.958 54.840 0.354 0.000 0.821 71 L CB 2.024 44.259 42.059 0.292 0.000 1.383 71 L HN 0.865 nan 8.230 nan 0.000 0.410 72 E N 0.435 120.799 120.200 0.274 0.000 3.074 72 E HA 0.200 4.515 4.350 -0.058 0.000 0.287 72 E C -0.127 176.501 176.600 0.047 0.000 1.194 72 E CA 0.086 56.593 56.400 0.179 0.000 0.836 72 E CB 0.775 30.623 29.700 0.246 0.000 1.468 72 E HN 0.757 nan 8.360 nan 0.000 0.383 73 T N 0.019 114.653 114.554 0.134 0.000 2.685 73 T HA -0.256 4.059 4.350 -0.058 0.000 0.268 73 T C 1.917 176.611 174.700 -0.009 0.000 1.034 73 T CA 2.111 64.296 62.100 0.142 0.000 1.149 73 T CB -0.174 68.810 68.868 0.194 0.000 0.860 73 T HN 0.499 nan 8.240 nan 0.000 0.449 74 S N 2.248 117.947 115.700 -0.001 0.000 2.370 74 S HA -0.027 4.408 4.470 -0.058 0.000 0.226 74 S C 2.252 176.800 174.600 -0.086 0.000 1.033 74 S CA 0.955 59.140 58.200 -0.025 0.000 1.011 74 S CB -0.588 62.611 63.200 -0.001 0.000 0.852 74 S HN 0.580 nan 8.310 nan 0.000 0.457 75 A N 0.603 123.353 122.820 -0.116 0.000 2.251 75 A HA 0.531 4.816 4.320 -0.058 0.000 0.209 75 A C 1.113 178.483 177.584 -0.357 0.000 1.187 75 A CA 0.409 52.348 52.037 -0.164 0.000 0.823 75 A CB -0.691 18.261 19.000 -0.080 0.000 0.846 75 A HN 0.706 nan 8.150 nan 0.000 0.486 76 S N 0.000 115.342 115.700 -0.598 0.000 3.549 76 S HA -0.137 4.298 4.470 -0.058 0.000 0.366 76 S C 0.258 174.035 174.600 -1.372 0.000 1.012 76 S CA 1.071 58.474 58.200 -1.328 0.000 1.141 76 S CB -2.086 60.686 63.200 -0.713 0.000 0.910 76 S HN 0.755 nan 8.310 nan 0.000 0.471 77 T N 0.977 114.960 114.554 -0.952 0.000 2.908 77 T HA 0.796 5.111 4.350 -0.058 0.000 0.290 77 T C -0.097 174.440 174.700 -0.272 0.000 1.034 77 T CA -0.050 61.730 62.100 -0.533 0.000 1.010 77 T CB 2.058 70.646 68.868 -0.466 0.000 1.068 77 T HN 0.581 nan 8.240 nan 0.000 0.481 78 A N 1.751 124.470 122.820 -0.168 0.000 2.365 78 A HA 0.837 5.121 4.320 -0.058 0.000 0.318 78 A C -1.782 175.770 177.584 -0.054 0.000 1.091 78 A CA -0.690 51.407 52.037 0.099 0.000 0.763 78 A CB 0.848 20.054 19.000 0.343 0.000 1.248 78 A HN 0.769 nan 8.150 nan 0.000 0.442 79 Y N 0.389 120.903 120.300 0.357 0.000 2.524 79 Y HA 0.678 5.192 4.550 -0.060 0.000 0.344 79 Y C -0.209 175.665 175.900 -0.044 0.000 1.012 79 Y CA -0.897 57.320 58.100 0.195 0.000 1.068 79 Y CB 2.169 40.686 38.460 0.094 0.000 1.249 79 Y HN 0.637 nan 8.280 nan 0.000 0.468 80 L N 3.097 124.223 121.223 -0.162 0.000 2.406 80 L HA 0.517 4.822 4.340 -0.058 0.000 0.272 80 L C -1.290 175.450 176.870 -0.217 0.000 0.980 80 L CA -0.463 54.070 54.840 -0.512 0.000 0.831 80 L CB 1.852 43.103 42.059 -1.347 0.000 1.253 80 L HN 0.791 nan 8.230 nan 0.000 0.406 81 Q N 4.484 124.209 119.800 -0.125 0.000 2.351 81 Q HA 0.803 5.108 4.340 -0.058 0.000 0.273 81 Q C -1.985 173.903 176.000 -0.186 0.000 1.077 81 Q CA -0.726 54.998 55.803 -0.132 0.000 0.843 81 Q CB 2.604 31.282 28.738 -0.101 0.000 1.367 81 Q HN 0.712 nan 8.270 nan 0.000 0.449 82 L N 2.020 123.186 121.223 -0.096 0.000 2.611 82 L HA 0.493 4.798 4.340 -0.058 0.000 0.260 82 L C -1.413 175.448 176.870 -0.015 0.000 0.924 82 L CA -0.653 54.153 54.840 -0.057 0.000 0.901 82 L CB 2.469 44.511 42.059 -0.029 0.000 1.369 82 L HN 0.605 nan 8.230 nan 0.000 0.415 83 K N 0.990 121.399 120.400 0.014 0.000 2.267 83 K HA 0.424 4.709 4.320 -0.058 0.000 0.246 83 K C -0.245 176.394 176.600 0.065 0.000 0.954 83 K CA -0.932 55.375 56.287 0.033 0.000 0.824 83 K CB 1.298 33.817 32.500 0.032 0.000 1.167 83 K HN 0.395 nan 8.250 nan 0.000 0.431 84 N N 1.928 120.663 118.700 0.059 0.000 2.747 84 N HA -0.097 4.608 4.740 -0.058 0.000 0.252 84 N C 0.164 175.724 175.510 0.083 0.000 1.352 84 N CA 0.267 53.361 53.050 0.073 0.000 0.960 84 N CB 0.047 38.569 38.487 0.058 0.000 1.303 84 N HN 0.564 nan 8.380 nan 0.000 0.518 85 E N -0.253 120.008 120.200 0.102 0.000 2.646 85 E HA -0.006 4.309 4.350 -0.058 0.000 0.207 85 E C -0.184 176.514 176.600 0.164 0.000 0.922 85 E CA 0.140 56.608 56.400 0.113 0.000 1.482 85 E CB 0.369 30.125 29.700 0.093 0.000 1.509 85 E HN 0.209 nan 8.360 nan 0.000 0.831 86 D N 1.413 121.936 120.400 0.205 0.000 2.363 86 D HA -0.000 4.605 4.640 -0.058 0.000 0.226 86 D C -0.084 176.412 176.300 0.328 0.000 1.020 86 D CA 0.440 54.639 54.000 0.331 0.000 0.892 86 D CB 0.135 41.136 40.800 0.336 0.000 0.900 86 D HN -0.012 nan 8.370 nan 0.000 0.531 87 T N 1.733 116.414 114.554 0.212 0.000 2.759 87 T HA 0.360 4.675 4.350 -0.058 0.000 0.273 87 T C 0.272 175.046 174.700 0.123 0.000 0.938 87 T CA -0.023 62.184 62.100 0.179 0.000 1.197 87 T CB 0.339 69.289 68.868 0.137 0.000 0.887 87 T HN 0.119 nan 8.240 nan 0.000 0.540 88 A N 3.218 126.101 122.820 0.104 0.000 2.557 88 A HA 0.705 4.990 4.320 -0.058 0.000 0.292 88 A C 1.104 178.590 177.584 -0.163 0.000 1.139 88 A CA -0.708 51.250 52.037 -0.132 0.000 0.665 88 A CB 0.584 19.334 19.000 -0.416 0.000 1.285 88 A HN 0.436 nan 8.150 nan 0.000 0.433 89 T N -0.626 113.760 114.554 -0.280 0.000 2.939 89 T HA 0.224 4.539 4.350 -0.058 0.000 0.254 89 T C -0.706 173.856 174.700 -0.229 0.000 1.041 89 T CA 1.634 63.577 62.100 -0.263 0.000 1.142 89 T CB -0.543 68.089 68.868 -0.394 0.000 0.874 89 T HN 0.785 nan 8.240 nan 0.000 0.452 90 Y N 0.161 120.378 120.300 -0.138 0.000 2.758 90 Y HA -0.129 4.385 4.550 -0.061 0.000 0.065 90 Y C -0.463 175.403 175.900 -0.057 0.000 1.918 90 Y CA -0.934 57.174 58.100 0.014 0.000 1.209 90 Y CB -2.516 36.012 38.460 0.114 0.000 1.864 90 Y HN 0.156 nan 8.280 nan 0.000 0.294 91 F N 1.669 121.782 119.950 0.271 0.000 2.432 91 F HA 0.725 5.218 4.527 -0.055 0.000 0.329 91 F C 0.694 176.442 175.800 -0.087 0.000 1.076 91 F CA -0.937 57.156 58.000 0.155 0.000 1.018 91 F CB 1.220 40.371 39.000 0.253 0.000 1.201 91 F HN 0.542 nan 8.300 nan 0.000 0.489 92 c N 0.885 119.394 118.600 -0.153 0.000 2.456 92 c HA 0.999 5.534 4.570 -0.058 0.000 0.325 92 c C -0.421 173.348 174.090 -0.535 0.000 1.217 92 c CA -0.790 55.081 56.329 -0.763 0.000 1.687 92 c CB 0.289 42.126 42.510 -1.121 0.000 2.270 92 c HN 1.092 nan 8.230 nan 0.000 0.499 93 A N 3.202 125.579 122.820 -0.740 0.000 2.515 93 A HA 0.848 5.133 4.320 -0.058 0.000 0.298 93 A C -0.755 176.554 177.584 -0.458 0.000 1.059 93 A CA -0.598 50.936 52.037 -0.838 0.000 0.698 93 A CB 1.327 19.180 19.000 -1.912 0.000 1.289 93 A HN 1.026 nan 8.150 nan 0.000 0.404 94 R N 1.547 121.867 120.500 -0.301 0.000 2.297 94 R HA 0.478 4.783 4.340 -0.058 0.000 0.308 94 R C -1.749 174.561 176.300 0.016 0.000 1.029 94 R CA -0.233 55.784 56.100 -0.139 0.000 0.929 94 R CB 0.582 30.688 30.300 -0.323 0.000 1.046 94 R HN 0.666 nan 8.270 nan 0.000 0.461 95 F N 5.178 125.075 119.950 -0.089 0.000 2.436 95 F HA 0.398 4.890 4.527 -0.059 0.000 0.340 95 F C -0.617 175.075 175.800 -0.180 0.000 1.113 95 F CA -0.752 57.123 58.000 -0.208 0.000 1.022 95 F CB 1.035 39.839 39.000 -0.327 0.000 1.128 95 F HN 0.314 nan 8.300 nan 0.000 0.466 96 L N 5.947 126.770 121.223 -0.667 0.000 2.358 96 L HA 0.337 4.641 4.340 -0.058 0.000 0.268 96 L C 0.916 177.422 176.870 -0.606 0.000 1.032 96 L CA -0.966 53.594 54.840 -0.466 0.000 0.805 96 L CB 1.535 43.342 42.059 -0.420 0.000 1.253 96 L HN 0.745 nan 8.230 nan 0.000 0.452 97 L N 0.295 121.349 121.223 -0.282 0.000 2.362 97 L HA -0.056 4.249 4.340 -0.058 0.000 0.219 97 L C 1.880 178.568 176.870 -0.303 0.000 1.134 97 L CA 0.973 55.669 54.840 -0.241 0.000 0.807 97 L CB -0.447 41.552 42.059 -0.101 0.000 0.927 97 L HN 0.595 nan 8.230 nan 0.000 0.447 98 R N -0.066 120.224 120.500 -0.350 0.000 2.319 98 R HA 0.027 4.332 4.340 -0.058 0.000 0.204 98 R C -0.260 175.790 176.300 -0.415 0.000 0.954 98 R CA -0.022 55.896 56.100 -0.304 0.000 1.066 98 R CB 0.026 30.177 30.300 -0.248 0.000 0.991 98 R HN 0.172 nan 8.270 nan 0.000 0.486 99 Q N -0.395 118.995 119.800 -0.682 0.000 2.444 99 Q HA -0.184 4.120 4.340 -0.058 0.000 0.343 99 Q C -1.406 174.087 176.000 -0.844 0.000 1.458 99 Q CA 0.998 56.280 55.803 -0.868 0.000 0.903 99 Q CB -2.020 26.524 28.738 -0.323 0.000 1.127 99 Q HN 0.199 nan 8.270 nan 0.000 0.344 100 F N 1.245 121.105 119.950 -0.149 0.000 2.449 100 F HA 0.331 4.824 4.527 -0.056 0.000 0.342 100 F C 1.219 176.958 175.800 -0.101 0.000 1.127 100 F CA -1.133 56.727 58.000 -0.234 0.000 0.975 100 F CB 1.286 39.989 39.000 -0.495 0.000 1.146 100 F HN 0.113 nan 8.300 nan 0.000 0.444 101 D N 0.461 120.851 120.400 -0.018 0.000 2.407 101 D HA 0.162 4.766 4.640 -0.058 0.000 0.208 101 D C -0.267 176.060 176.300 0.044 0.000 1.083 101 D CA 0.369 54.369 54.000 -0.000 0.000 0.844 101 D CB 0.411 41.132 40.800 -0.131 0.000 0.967 101 D HN 0.147 nan 8.370 nan 0.000 0.506 102 V N 0.520 120.421 119.914 -0.022 0.000 2.733 102 V HA 0.483 4.568 4.120 -0.058 0.000 0.306 102 V C -1.427 174.635 176.094 -0.053 0.000 1.084 102 V CA -0.934 61.383 62.300 0.029 0.000 0.905 102 V CB 1.832 33.609 31.823 -0.077 0.000 1.010 102 V HN 0.022 nan 8.190 nan 0.000 0.424 103 W N 1.425 122.682 121.300 -0.071 0.000 2.902 103 W HA 0.816 5.440 4.660 -0.060 0.000 0.346 103 W C 0.558 177.065 176.519 -0.020 0.000 1.139 103 W CA -0.638 56.657 57.345 -0.085 0.000 1.139 103 W CB 1.633 31.018 29.460 -0.125 0.000 1.439 103 W HN 0.782 nan 8.180 nan 0.000 0.558 104 G N -0.171 108.790 108.800 0.268 0.000 2.502 104 G HA2 0.500 4.425 3.960 -0.058 0.000 0.305 104 G HA3 0.500 4.425 3.960 -0.058 0.000 0.305 104 G C 0.392 175.485 174.900 0.322 0.000 1.190 104 G CA -0.193 45.024 45.100 0.195 0.000 0.933 104 G HN 0.704 nan 8.290 nan 0.000 0.503 105 A N -0.968 121.979 122.820 0.213 0.000 2.119 105 A HA 0.523 4.808 4.320 -0.058 0.000 0.217 105 A C 1.453 179.149 177.584 0.187 0.000 1.153 105 A CA 1.479 53.647 52.037 0.219 0.000 0.692 105 A CB -0.796 18.269 19.000 0.108 0.000 0.799 105 A HN 2.538 nan 8.150 nan 0.000 0.458 106 G N -2.461 106.363 108.800 0.040 0.000 2.784 106 G HA2 0.118 4.043 3.960 -0.058 0.000 0.686 106 G HA3 0.118 4.043 3.960 -0.058 0.000 0.686 106 G C -0.516 174.285 174.900 -0.164 0.000 1.156 106 G CA -0.346 44.521 45.100 -0.388 0.000 0.757 106 G HN 0.551 nan 8.290 nan 0.000 0.642 107 T N 2.611 117.116 114.554 -0.082 0.000 2.842 107 T HA 0.609 4.924 4.350 -0.058 0.000 0.308 107 T C 0.599 175.338 174.700 0.065 0.000 1.041 107 T CA -0.037 62.080 62.100 0.028 0.000 0.964 107 T CB 1.141 70.071 68.868 0.105 0.000 0.972 107 T HN 0.768 nan 8.240 nan 0.000 0.460 108 T N 3.249 117.817 114.554 0.022 0.000 2.919 108 T HA 0.440 4.755 4.350 -0.058 0.000 0.302 108 T C 0.228 174.990 174.700 0.103 0.000 1.031 108 T CA -0.444 61.688 62.100 0.053 0.000 1.127 108 T CB 0.699 69.569 68.868 0.004 0.000 0.952 108 T HN 0.562 nan 8.240 nan 0.000 0.540 109 V N 1.449 121.464 119.914 0.167 0.000 2.577 109 V HA 0.748 4.833 4.120 -0.058 0.000 0.303 109 V C -0.500 175.680 176.094 0.143 0.000 1.042 109 V CA -0.570 61.820 62.300 0.150 0.000 0.872 109 V CB 2.058 33.984 31.823 0.171 0.000 0.998 109 V HN 0.816 nan 8.190 nan 0.000 0.423 110 T N 5.240 119.856 114.554 0.104 0.000 2.779 110 T HA 0.612 4.927 4.350 -0.058 0.000 0.280 110 T C -0.364 174.415 174.700 0.132 0.000 0.987 110 T CA -0.370 61.799 62.100 0.115 0.000 0.966 110 T CB 1.491 70.405 68.868 0.077 0.000 0.933 110 T HN 0.748 nan 8.240 nan 0.000 0.442 111 V N 3.432 123.430 119.914 0.140 0.000 2.311 111 V HA 0.726 4.811 4.120 -0.058 0.000 0.275 111 V C 0.089 176.268 176.094 0.142 0.000 1.022 111 V CA -0.263 62.112 62.300 0.124 0.000 0.830 111 V CB 0.899 32.784 31.823 0.104 0.000 1.012 111 V HN 0.956 nan 8.190 nan 0.000 0.452 112 S N 3.104 118.900 115.700 0.161 0.000 2.587 112 S HA 0.430 4.865 4.470 -0.058 0.000 0.269 112 S C 0.413 175.075 174.600 0.105 0.000 1.154 112 S CA -0.213 58.083 58.200 0.160 0.000 0.824 112 S CB 2.314 65.699 63.200 0.309 0.000 1.118 112 S HN 0.477 nan 8.310 nan 0.000 0.462 113 S N 1.150 116.864 115.700 0.022 0.000 2.540 113 S HA 0.426 4.861 4.470 -0.058 0.000 0.218 113 S C 0.681 175.212 174.600 -0.114 0.000 0.977 113 S CA 0.207 58.392 58.200 -0.024 0.000 0.918 113 S CB 0.081 63.263 63.200 -0.031 0.000 0.806 113 S HN 0.948 nan 8.310 nan 0.000 0.496 114 A N 2.123 124.787 122.820 -0.259 0.000 2.445 114 A HA 0.310 4.595 4.320 -0.058 0.000 0.242 114 A C 0.246 177.528 177.584 -0.503 0.000 1.075 114 A CA 0.051 51.716 52.037 -0.621 0.000 0.777 114 A CB 0.239 18.374 19.000 -1.443 0.000 1.013 114 A HN 0.327 nan 8.150 nan 0.000 0.493 115 K N 1.314 121.490 120.400 -0.374 0.000 2.205 115 K HA 0.298 4.583 4.320 -0.058 0.000 0.279 115 K C -0.135 176.508 176.600 0.071 0.000 1.027 115 K CA -0.179 56.050 56.287 -0.098 0.000 0.932 115 K CB 0.939 33.405 32.500 -0.056 0.000 1.032 115 K HN 0.725 nan 8.250 nan 0.000 0.466 116 T N 1.866 116.573 114.554 0.255 0.000 2.934 116 T HA 0.009 4.324 4.350 -0.058 0.000 0.306 116 T C 0.246 175.109 174.700 0.271 0.000 1.042 116 T CA 0.493 62.820 62.100 0.378 0.000 1.145 116 T CB 0.435 69.464 68.868 0.269 0.000 0.982 116 T HN 0.594 nan 8.240 nan 0.000 0.544 117 T N 4.140 118.896 114.554 0.335 0.000 2.993 117 T HA 0.505 4.820 4.350 -0.058 0.000 0.312 117 T C -3.031 171.803 174.700 0.223 0.000 1.115 117 T CA -1.946 60.285 62.100 0.218 0.000 1.027 117 T CB 1.549 70.504 68.868 0.145 0.000 1.116 117 T HN 0.158 nan 8.240 nan 0.000 0.464 118 P HA 0.336 nan 4.420 nan 0.000 0.271 118 P C -2.523 174.809 177.300 0.054 0.000 1.218 118 P CA -1.126 62.052 63.100 0.131 0.000 0.780 118 P CB 0.127 31.887 31.700 0.099 0.000 0.901 119 P HA 0.226 nan 4.420 nan 0.000 0.281 119 P C -0.866 176.389 177.300 -0.075 0.000 1.281 119 P CA -0.412 62.681 63.100 -0.012 0.000 0.811 119 P CB 1.030 32.663 31.700 -0.112 0.000 1.154 120 S N -0.411 115.200 115.700 -0.147 0.000 2.519 120 S HA 0.423 4.858 4.470 -0.058 0.000 0.309 120 S C -0.519 173.719 174.600 -0.603 0.000 1.100 120 S CA -0.546 57.429 58.200 -0.375 0.000 1.059 120 S CB 0.756 63.727 63.200 -0.382 0.000 1.008 120 S HN 0.159 nan 8.310 nan 0.000 0.478 121 V N 4.920 124.488 119.914 -0.576 0.000 2.370 121 V HA 0.504 4.589 4.120 -0.058 0.000 0.283 121 V C -1.385 174.436 176.094 -0.455 0.000 1.023 121 V CA -0.625 61.419 62.300 -0.427 0.000 0.857 121 V CB 0.428 32.117 31.823 -0.223 0.000 0.985 121 V HN 0.778 nan 8.190 nan 0.000 0.443 122 Y N 5.799 126.113 120.300 0.023 0.000 2.409 122 Y HA 0.577 5.102 4.550 -0.041 0.000 0.343 122 Y C -2.281 173.645 175.900 0.044 0.000 0.973 122 Y CA -3.255 54.865 58.100 0.033 0.000 1.064 122 Y CB 2.091 40.575 38.460 0.040 0.000 1.207 122 Y HN 0.420 nan 8.280 nan 0.000 0.452 123 P HA 0.268 nan 4.420 nan 0.000 0.279 123 P C -0.929 176.469 177.300 0.163 0.000 1.239 123 P CA -0.206 62.993 63.100 0.165 0.000 0.789 123 P CB 1.496 33.284 31.700 0.148 0.000 0.933 124 L N 2.556 123.871 121.223 0.154 0.000 2.335 124 L HA 0.555 4.860 4.340 -0.058 0.000 0.268 124 L C 0.542 177.450 176.870 0.063 0.000 1.037 124 L CA -0.675 54.230 54.840 0.108 0.000 0.895 124 L CB 0.999 43.122 42.059 0.108 0.000 1.266 124 L HN 0.355 nan 8.230 nan 0.000 0.439 125 A N 4.701 127.566 122.820 0.075 0.000 2.312 125 A HA 0.863 5.148 4.320 -0.058 0.000 0.326 125 A C -2.064 175.561 177.584 0.069 0.000 1.172 125 A CA -1.257 50.823 52.037 0.071 0.000 0.821 125 A CB 0.405 19.524 19.000 0.197 0.000 1.166 125 A HN 0.458 nan 8.150 nan 0.000 0.493 126 P HA 0.205 nan 4.420 nan 0.000 0.271 126 P C 0.511 177.863 177.300 0.087 0.000 1.238 126 P CA 0.074 63.211 63.100 0.062 0.000 0.794 126 P CB 0.287 32.026 31.700 0.065 0.000 0.959 127 G N 0.134 108.971 108.800 0.062 0.000 2.594 127 G HA2 0.116 4.041 3.960 -0.058 0.000 0.243 127 G HA3 0.116 4.041 3.960 -0.058 0.000 0.243 127 G C 1.093 176.032 174.900 0.066 0.000 1.229 127 G CA -0.356 44.777 45.100 0.056 0.000 0.843 127 G HN 0.454 nan 8.290 nan 0.000 0.578 128 S N 1.052 116.785 115.700 0.055 0.000 2.400 128 S HA -0.131 4.304 4.470 -0.058 0.000 0.232 128 S C 2.245 176.871 174.600 0.043 0.000 1.025 128 S CA 1.338 59.569 58.200 0.051 0.000 0.993 128 S CB -0.053 63.169 63.200 0.037 0.000 0.808 128 S HN 0.874 nan 8.310 nan 0.000 0.478 129 A N 0.572 123.414 122.820 0.036 0.000 2.415 129 A HA 0.684 4.969 4.320 -0.058 0.000 0.248 129 A C 0.705 178.308 177.584 0.033 0.000 1.299 129 A CA -0.116 51.939 52.037 0.030 0.000 0.899 129 A CB -0.330 18.683 19.000 0.022 0.000 0.997 129 A HN 0.398 nan 8.150 nan 0.000 0.506 130 A N 1.359 124.206 122.820 0.044 0.000 2.440 130 A HA 0.472 4.757 4.320 -0.058 0.000 0.251 130 A C 0.660 178.271 177.584 0.045 0.000 1.089 130 A CA -0.465 51.599 52.037 0.045 0.000 0.779 130 A CB 0.150 19.185 19.000 0.058 0.000 1.022 130 A HN 0.609 nan 8.150 nan 0.000 0.492 131 Q N 1.932 121.753 119.800 0.035 0.000 2.352 131 Q HA 0.191 4.496 4.340 -0.058 0.000 0.260 131 Q C -0.800 175.224 176.000 0.041 0.000 0.976 131 Q CA 0.153 55.976 55.803 0.033 0.000 0.881 131 Q CB -0.091 28.661 28.738 0.023 0.000 1.235 131 Q HN 0.489 nan 8.270 nan 0.000 0.419 132 T N 4.070 118.650 114.554 0.042 0.000 2.729 132 T HA 0.295 4.610 4.350 -0.058 0.000 0.296 132 T C -0.342 174.381 174.700 0.039 0.000 0.928 132 T CA -0.329 61.801 62.100 0.050 0.000 1.045 132 T CB 0.101 68.999 68.868 0.050 0.000 0.902 132 T HN 0.536 nan 8.240 nan 0.000 0.500 133 N N 0.613 119.337 118.700 0.040 0.000 2.592 133 N HA 0.375 5.080 4.740 -0.058 0.000 0.292 133 N C 1.394 176.923 175.510 0.031 0.000 1.260 133 N CA -0.681 52.386 53.050 0.028 0.000 0.910 133 N CB 0.888 39.387 38.487 0.020 0.000 1.257 133 N HN 0.398 nan 8.380 nan 0.000 0.569 134 S N -0.439 115.274 115.700 0.022 0.000 2.383 134 S HA 0.031 4.466 4.470 -0.058 0.000 0.229 134 S C 0.314 174.928 174.600 0.023 0.000 1.030 134 S CA 1.231 59.444 58.200 0.021 0.000 1.002 134 S CB -0.049 63.159 63.200 0.014 0.000 0.829 134 S HN 0.360 nan 8.310 nan 0.000 0.467 135 M N 1.064 120.673 119.600 0.016 0.000 2.602 135 M HA 0.547 4.992 4.480 -0.058 0.000 0.312 135 M C -0.859 175.443 176.300 0.002 0.000 1.181 135 M CA -0.603 54.701 55.300 0.006 0.000 0.910 135 M CB 1.489 34.083 32.600 -0.009 0.000 1.723 135 M HN -0.027 nan 8.290 nan 0.000 0.459 136 V N 1.686 121.591 119.914 -0.016 0.000 2.656 136 V HA 0.632 4.716 4.120 -0.058 0.000 0.307 136 V C -0.701 175.312 176.094 -0.134 0.000 1.051 136 V CA -0.141 62.131 62.300 -0.046 0.000 0.893 136 V CB 2.287 34.110 31.823 -0.001 0.000 0.999 136 V HN 0.955 nan 8.190 nan 0.000 0.426 137 T N 8.058 122.528 114.554 -0.141 0.000 2.795 137 T HA 0.654 4.969 4.350 -0.058 0.000 0.282 137 T C -0.368 174.182 174.700 -0.250 0.000 0.980 137 T CA -0.143 61.850 62.100 -0.178 0.000 1.012 137 T CB 0.963 69.772 68.868 -0.100 0.000 0.936 137 T HN 0.536 nan 8.240 nan 0.000 0.457 138 L N 1.532 122.554 121.223 -0.335 0.000 2.279 138 L HA 0.941 5.246 4.340 -0.058 0.000 0.262 138 L C 0.554 177.313 176.870 -0.185 0.000 1.019 138 L CA -1.002 53.642 54.840 -0.326 0.000 0.823 138 L CB 2.176 43.947 42.059 -0.478 0.000 1.358 138 L HN 0.792 nan 8.230 nan 0.000 0.432 139 G N -0.802 108.027 108.800 0.047 0.000 2.692 139 G HA2 0.546 4.471 3.960 -0.058 0.000 0.291 139 G HA3 0.546 4.471 3.960 -0.058 0.000 0.291 139 G C -2.310 172.846 174.900 0.426 0.000 1.423 139 G CA -0.353 44.896 45.100 0.250 0.000 0.843 139 G HN 0.612 nan 8.290 nan 0.000 0.486 140 c N 0.783 119.646 118.600 0.439 0.000 2.482 140 c HA 0.766 5.301 4.570 -0.058 0.000 0.317 140 c C -1.011 173.193 174.090 0.191 0.000 1.197 140 c CA -0.699 55.773 56.329 0.238 0.000 1.432 140 c CB 0.496 43.038 42.510 0.053 0.000 2.062 140 c HN 0.826 nan 8.230 nan 0.000 0.471 141 L N 6.985 128.299 121.223 0.151 0.000 2.319 141 L HA 0.738 5.043 4.340 -0.058 0.000 0.281 141 L C -0.822 176.096 176.870 0.080 0.000 1.005 141 L CA 0.027 54.960 54.840 0.155 0.000 0.828 141 L CB 1.581 43.771 42.059 0.218 0.000 1.227 141 L HN 0.497 nan 8.230 nan 0.000 0.415 142 V N 5.653 125.617 119.914 0.082 0.000 2.311 142 V HA 0.487 4.572 4.120 -0.058 0.000 0.275 142 V C -0.027 176.164 176.094 0.162 0.000 1.022 142 V CA -0.619 61.704 62.300 0.039 0.000 0.830 142 V CB 0.843 32.660 31.823 -0.009 0.000 1.012 142 V HN 0.785 nan 8.190 nan 0.000 0.452 143 K N 3.304 123.768 120.400 0.107 0.000 2.318 143 K HA 0.670 4.954 4.320 -0.058 0.000 0.249 143 K C 0.618 177.298 176.600 0.133 0.000 0.942 143 K CA 0.113 56.492 56.287 0.154 0.000 0.808 143 K CB 1.895 34.499 32.500 0.173 0.000 1.189 143 K HN 0.905 nan 8.250 nan 0.000 0.428 144 G N 2.790 111.647 108.800 0.096 0.000 2.212 144 G HA2 -0.261 3.664 3.960 -0.058 0.000 0.255 144 G HA3 -0.261 3.664 3.960 -0.058 0.000 0.255 144 G C -0.818 174.130 174.900 0.081 0.000 1.062 144 G CA 0.830 45.964 45.100 0.056 0.000 0.815 144 G HN 0.683 nan 8.290 nan 0.000 0.497 145 Y N -2.728 117.579 120.300 0.010 0.000 2.587 145 Y HA 0.851 5.395 4.550 -0.010 0.000 0.337 145 Y C 0.574 176.590 175.900 0.193 0.000 1.065 145 Y CA -2.046 56.006 58.100 -0.079 0.000 1.126 145 Y CB 1.087 39.251 38.460 -0.494 0.000 1.279 145 Y HN 0.099 nan 8.280 nan 0.000 0.489 146 F N 1.647 121.705 119.950 0.179 0.000 2.453 146 F HA 0.552 5.045 4.527 -0.056 0.000 0.239 146 F C -2.195 173.912 175.800 0.511 0.000 1.013 146 F CA -1.377 56.781 58.000 0.264 0.000 1.025 146 F CB -0.732 38.365 39.000 0.162 0.000 1.214 146 F HN 0.362 nan 8.300 nan 0.000 0.681 147 P HA -0.079 nan 4.420 nan 0.000 0.257 147 P C 0.583 177.941 177.300 0.097 0.000 1.153 147 P CA 0.825 63.812 63.100 -0.189 0.000 0.762 147 P CB 0.251 31.973 31.700 0.037 0.000 0.743 148 E N 5.055 125.161 120.200 -0.155 0.000 2.058 148 E HA -0.137 4.177 4.350 -0.058 0.000 0.194 148 E C -1.141 175.459 176.600 -0.001 0.000 0.997 148 E CA 1.205 57.471 56.400 -0.224 0.000 0.801 148 E CB -1.912 27.521 29.700 -0.445 0.000 0.746 148 E HN 0.440 nan 8.360 nan 0.000 0.450 149 P HA -0.088 nan 4.420 nan 0.000 0.247 149 P C -1.158 176.124 177.300 -0.029 0.000 1.141 149 P CA 0.480 63.555 63.100 -0.041 0.000 0.858 149 P CB 0.245 31.907 31.700 -0.064 0.000 0.804 150 V N 3.313 123.175 119.914 -0.087 0.000 2.733 150 V HA 0.492 4.577 4.120 -0.058 0.000 0.306 150 V C 0.114 176.132 176.094 -0.128 0.000 1.084 150 V CA -0.503 61.695 62.300 -0.170 0.000 0.905 150 V CB 2.676 34.214 31.823 -0.476 0.000 1.010 150 V HN 0.499 nan 8.190 nan 0.000 0.424 151 T N 1.521 116.006 114.554 -0.116 0.000 2.912 151 T HA 0.901 5.216 4.350 -0.058 0.000 0.288 151 T C -0.975 173.661 174.700 -0.106 0.000 1.030 151 T CA -0.784 61.263 62.100 -0.088 0.000 1.020 151 T CB 1.983 70.809 68.868 -0.071 0.000 1.056 151 T HN 0.436 nan 8.240 nan 0.000 0.480 152 V N 2.261 122.125 119.914 -0.084 0.000 2.808 152 V HA 0.803 4.888 4.120 -0.058 0.000 0.308 152 V C 0.042 176.076 176.094 -0.100 0.000 1.099 152 V CA -0.634 61.592 62.300 -0.124 0.000 0.920 152 V CB 2.017 33.788 31.823 -0.086 0.000 1.014 152 V HN 1.416 nan 8.190 nan 0.000 0.425 153 T N -0.354 114.076 114.554 -0.208 0.000 2.812 153 T HA 0.787 5.102 4.350 -0.058 0.000 0.294 153 T C -1.775 172.723 174.700 -0.337 0.000 1.159 153 T CA -0.759 61.280 62.100 -0.103 0.000 1.008 153 T CB 2.100 70.939 68.868 -0.047 0.000 1.289 153 T HN 0.454 nan 8.240 nan 0.000 0.514 154 W N 0.407 121.693 121.300 -0.023 0.000 2.883 154 W HA 0.573 5.210 4.660 -0.037 0.000 0.335 154 W C -0.112 176.402 176.519 -0.010 0.000 1.083 154 W CA -0.472 56.863 57.345 -0.017 0.000 1.233 154 W CB 1.024 30.470 29.460 -0.025 0.000 1.412 154 W HN 0.838 nan 8.180 nan 0.000 0.490 155 N N 1.456 120.255 118.700 0.166 0.000 2.710 155 N HA -0.248 4.457 4.740 -0.058 0.000 0.249 155 N C 0.152 175.702 175.510 0.067 0.000 1.059 155 N CA 1.736 54.853 53.050 0.111 0.000 0.720 155 N CB -1.566 37.003 38.487 0.136 0.000 0.983 155 N HN 0.505 nan 8.380 nan 0.000 0.544 156 S N -2.967 112.752 115.700 0.032 0.000 3.682 156 S HA -0.110 4.325 4.470 -0.058 0.000 0.354 156 S C 1.440 176.057 174.600 0.028 0.000 1.034 156 S CA 1.635 59.843 58.200 0.013 0.000 1.084 156 S CB -1.565 61.640 63.200 0.007 0.000 0.903 156 S HN 1.530 nan 8.310 nan 0.000 0.470 157 G N -0.571 108.260 108.800 0.052 0.000 2.268 157 G HA2 -0.364 3.561 3.960 -0.058 0.000 0.240 157 G HA3 -0.364 3.561 3.960 -0.058 0.000 0.240 157 G C 0.997 175.927 174.900 0.051 0.000 1.010 157 G CA 0.667 45.797 45.100 0.049 0.000 0.618 157 G HN 0.955 nan 8.290 nan 0.000 0.516 158 S N 0.025 115.758 115.700 0.054 0.000 2.380 158 S HA -0.018 4.417 4.470 -0.058 0.000 0.229 158 S C 1.156 175.784 174.600 0.046 0.000 1.043 158 S CA 1.155 59.383 58.200 0.046 0.000 1.038 158 S CB -0.125 63.106 63.200 0.052 0.000 0.872 158 S HN 0.520 nan 8.310 nan 0.000 0.456 159 L N 2.105 123.373 121.223 0.074 0.000 2.272 159 L HA 0.283 4.588 4.340 -0.058 0.000 0.284 159 L C 0.575 177.471 176.870 0.044 0.000 1.045 159 L CA -0.356 54.513 54.840 0.049 0.000 0.842 159 L CB 1.071 43.170 42.059 0.068 0.000 1.224 159 L HN 0.216 nan 8.230 nan 0.000 0.430 160 S N -1.206 114.493 115.700 -0.002 0.000 2.628 160 S HA 0.078 4.513 4.470 -0.058 0.000 0.246 160 S C 0.588 175.146 174.600 -0.071 0.000 1.062 160 S CA -0.359 57.831 58.200 -0.016 0.000 1.028 160 S CB 0.506 63.703 63.200 -0.006 0.000 0.985 160 S HN 0.520 nan 8.310 nan 0.000 0.551 161 S N 0.989 116.644 115.700 -0.075 0.000 2.525 161 S HA 0.661 5.096 4.470 -0.058 0.000 0.278 161 S C 1.013 175.532 174.600 -0.135 0.000 1.234 161 S CA 0.096 58.237 58.200 -0.099 0.000 1.058 161 S CB 0.832 63.992 63.200 -0.066 0.000 0.983 161 S HN 1.500 nan 8.310 nan 0.000 0.495 162 G N 0.870 109.565 108.800 -0.175 0.000 2.132 162 G HA2 -0.179 3.746 3.960 -0.058 0.000 0.228 162 G HA3 -0.179 3.746 3.960 -0.058 0.000 0.228 162 G C -0.161 174.579 174.900 -0.267 0.000 1.000 162 G CA 0.006 44.996 45.100 -0.182 0.000 0.693 162 G HN 1.075 nan 8.290 nan 0.000 0.515 163 V N 1.185 120.886 119.914 -0.356 0.000 2.769 163 V HA 0.768 4.853 4.120 -0.058 0.000 0.312 163 V C -0.116 175.650 176.094 -0.546 0.000 1.058 163 V CA -0.907 61.174 62.300 -0.364 0.000 0.952 163 V CB 1.962 33.651 31.823 -0.224 0.000 1.019 163 V HN 0.366 nan 8.190 nan 0.000 0.445 164 H N 1.392 120.351 119.070 -0.185 0.000 3.096 164 H HA 0.361 4.882 4.556 -0.059 0.000 0.335 164 H C -0.980 174.137 175.328 -0.351 0.000 0.990 164 H CA -0.358 55.493 56.048 -0.328 0.000 1.393 164 H CB 2.141 31.657 29.762 -0.411 0.000 1.742 164 H HN 0.565 nan 8.280 nan 0.000 0.501 165 T N 4.743 119.160 114.554 -0.230 0.000 2.770 165 T HA 0.345 4.660 4.350 -0.058 0.000 0.283 165 T C 0.077 174.653 174.700 -0.206 0.000 0.988 165 T CA -0.520 61.533 62.100 -0.078 0.000 0.957 165 T CB 0.275 69.159 68.868 0.027 0.000 0.930 165 T HN 0.158 nan 8.240 nan 0.000 0.443 166 F N 3.550 123.566 119.950 0.110 0.000 2.396 166 F HA 0.403 4.893 4.527 -0.062 0.000 0.343 166 F C -1.784 174.064 175.800 0.080 0.000 1.104 166 F CA -2.610 55.444 58.000 0.089 0.000 1.161 166 F CB 0.076 39.124 39.000 0.081 0.000 1.146 166 F HN 0.316 nan 8.300 nan 0.000 0.522 167 P HA 0.046 nan 4.420 nan 0.000 0.264 167 P C -0.729 176.676 177.300 0.176 0.000 1.183 167 P CA -0.021 63.169 63.100 0.150 0.000 0.763 167 P CB 0.419 32.194 31.700 0.125 0.000 0.807 168 A N 3.288 126.191 122.820 0.138 0.000 2.462 168 A HA 0.296 4.581 4.320 -0.058 0.000 0.243 168 A C -0.091 177.624 177.584 0.218 0.000 1.076 168 A CA -0.055 52.085 52.037 0.172 0.000 0.773 168 A CB 0.067 19.119 19.000 0.087 0.000 1.010 168 A HN 0.386 nan 8.150 nan 0.000 0.493 169 V N 3.403 123.457 119.914 0.234 0.000 2.435 169 V HA 0.322 4.407 4.120 -0.058 0.000 0.290 169 V C -0.182 176.026 176.094 0.189 0.000 1.030 169 V CA -0.557 61.859 62.300 0.193 0.000 0.881 169 V CB 1.326 33.212 31.823 0.106 0.000 0.983 169 V HN 0.818 nan 8.190 nan 0.000 0.445 170 L N 4.803 126.086 121.223 0.100 0.000 2.305 170 L HA 0.537 4.842 4.340 -0.058 0.000 0.281 170 L C -0.234 176.555 176.870 -0.135 0.000 1.085 170 L CA 0.619 55.333 54.840 -0.211 0.000 0.813 170 L CB 1.020 42.902 42.059 -0.295 0.000 1.157 170 L HN 0.814 nan 8.230 nan 0.000 0.436 171 Q N 3.350 123.047 119.800 -0.172 0.000 2.374 171 Q HA 0.356 4.661 4.340 -0.058 0.000 0.250 171 Q C -0.502 175.427 176.000 -0.118 0.000 0.918 171 Q CA 0.007 55.748 55.803 -0.103 0.000 0.778 171 Q CB 1.200 29.903 28.738 -0.058 0.000 1.328 171 Q HN 0.916 nan 8.270 nan 0.000 0.445 172 S N 3.138 118.773 115.700 -0.109 0.000 3.484 172 S HA -0.202 4.232 4.470 -0.058 0.000 0.384 172 S C -0.039 174.470 174.600 -0.150 0.000 0.932 172 S CA 0.959 59.094 58.200 -0.109 0.000 1.293 172 S CB -1.334 61.819 63.200 -0.078 0.000 0.919 172 S HN 1.029 nan 8.310 nan 0.000 0.540 173 D N -1.886 118.395 120.400 -0.197 0.000 2.978 173 D HA -0.176 4.429 4.640 -0.058 0.000 0.205 173 D C -0.305 175.853 176.300 -0.235 0.000 1.093 173 D CA 1.714 55.540 54.000 -0.289 0.000 1.006 173 D CB -0.899 39.693 40.800 -0.345 0.000 1.116 173 D HN 0.636 nan 8.370 nan 0.000 0.419 174 L N 0.585 121.680 121.223 -0.213 0.000 2.409 174 L HA 0.388 4.693 4.340 -0.058 0.000 0.272 174 L C -0.350 176.351 176.870 -0.283 0.000 0.980 174 L CA -0.874 53.863 54.840 -0.172 0.000 0.826 174 L CB 1.349 43.351 42.059 -0.096 0.000 1.268 174 L HN -0.158 nan 8.230 nan 0.000 0.407 175 Y N 0.840 120.938 120.300 -0.336 0.000 2.316 175 Y HA 0.675 5.191 4.550 -0.056 0.000 0.324 175 Y C 0.870 176.522 175.900 -0.413 0.000 1.267 175 Y CA -0.349 57.471 58.100 -0.468 0.000 1.311 175 Y CB 1.772 39.709 38.460 -0.871 0.000 1.267 175 Y HN 0.589 nan 8.280 nan 0.000 0.516 176 T N 1.347 115.928 114.554 0.045 0.000 2.933 176 T HA 0.684 4.999 4.350 -0.058 0.000 0.305 176 T C -1.584 173.247 174.700 0.218 0.000 1.092 176 T CA -0.781 61.404 62.100 0.143 0.000 1.008 176 T CB 1.213 70.141 68.868 0.100 0.000 1.102 176 T HN 0.766 nan 8.240 nan 0.000 0.469 177 L N 2.220 123.605 121.223 0.271 0.000 2.415 177 L HA 0.912 5.217 4.340 -0.058 0.000 0.256 177 L C -0.989 176.008 176.870 0.210 0.000 1.010 177 L CA -0.547 54.441 54.840 0.247 0.000 0.826 177 L CB 2.214 44.439 42.059 0.276 0.000 1.405 177 L HN 1.125 nan 8.230 nan 0.000 0.410 178 S N 1.001 116.850 115.700 0.248 0.000 2.595 178 S HA 0.824 5.259 4.470 -0.058 0.000 0.281 178 S C -1.019 173.831 174.600 0.418 0.000 1.117 178 S CA -0.635 57.722 58.200 0.263 0.000 0.873 178 S CB 1.794 65.088 63.200 0.156 0.000 1.108 178 S HN 0.752 nan 8.310 nan 0.000 0.477 179 S N 0.630 116.579 115.700 0.415 0.000 2.546 179 S HA 0.780 5.215 4.470 -0.058 0.000 0.272 179 S C -0.974 173.905 174.600 0.465 0.000 1.140 179 S CA -0.329 58.157 58.200 0.476 0.000 0.920 179 S CB 1.342 64.842 63.200 0.500 0.000 1.083 179 S HN 1.542 nan 8.310 nan 0.000 0.476 180 S N 2.398 118.271 115.700 0.288 0.000 2.566 180 S HA 0.883 5.318 4.470 -0.058 0.000 0.298 180 S C -1.002 173.386 174.600 -0.353 0.000 1.083 180 S CA -0.735 57.479 58.200 0.022 0.000 0.978 180 S CB 1.611 64.896 63.200 0.143 0.000 1.073 180 S HN 1.148 nan 8.310 nan 0.000 0.491 181 V N 1.241 120.763 119.914 -0.654 0.000 2.760 181 V HA 0.786 4.871 4.120 -0.058 0.000 0.309 181 V C -0.856 174.963 176.094 -0.458 0.000 1.077 181 V CA -0.030 61.810 62.300 -0.767 0.000 0.910 181 V CB 2.124 33.072 31.823 -1.458 0.000 1.008 181 V HN 1.215 nan 8.190 nan 0.000 0.424 182 T N 5.718 120.094 114.554 -0.296 0.000 2.812 182 T HA 0.748 5.063 4.350 -0.058 0.000 0.282 182 T C -0.934 173.675 174.700 -0.153 0.000 0.990 182 T CA 0.134 62.119 62.100 -0.191 0.000 0.960 182 T CB 0.980 69.789 68.868 -0.098 0.000 0.948 182 T HN 1.608 nan 8.240 nan 0.000 0.438 183 V N 2.975 122.812 119.914 -0.128 0.000 3.130 183 V HA 0.871 4.956 4.120 -0.058 0.000 0.310 183 V C -3.120 172.964 176.094 -0.016 0.000 1.158 183 V CA -3.074 59.187 62.300 -0.066 0.000 1.029 183 V CB 1.667 33.458 31.823 -0.053 0.000 1.057 183 V HN 0.613 nan 8.190 nan 0.000 0.436 184 P HA 0.286 nan 4.420 nan 0.000 0.268 184 P C 0.677 178.027 177.300 0.083 0.000 1.205 184 P CA 0.285 63.408 63.100 0.038 0.000 0.771 184 P CB 0.974 32.695 31.700 0.035 0.000 0.858 185 S N 1.393 117.146 115.700 0.088 0.000 2.419 185 S HA -0.152 4.283 4.470 -0.058 0.000 0.233 185 S C 1.843 176.517 174.600 0.123 0.000 1.016 185 S CA 1.685 59.968 58.200 0.138 0.000 0.974 185 S CB -0.796 62.469 63.200 0.108 0.000 0.786 185 S HN 0.673 nan 8.310 nan 0.000 0.492 186 S N 1.623 117.371 115.700 0.080 0.000 2.469 186 S HA -0.106 4.329 4.470 -0.058 0.000 0.238 186 S C 1.652 176.291 174.600 0.065 0.000 0.998 186 S CA 1.374 59.609 58.200 0.057 0.000 0.957 186 S CB -0.776 62.448 63.200 0.039 0.000 0.764 186 S HN 0.681 nan 8.310 nan 0.000 0.514 187 T N -4.622 109.993 114.554 0.102 0.000 3.054 187 T HA 0.297 4.612 4.350 -0.058 0.000 0.255 187 T C -0.396 174.421 174.700 0.195 0.000 1.035 187 T CA -0.652 61.517 62.100 0.115 0.000 0.941 187 T CB -0.320 68.611 68.868 0.105 0.000 1.026 187 T HN 0.539 nan 8.240 nan 0.000 0.533 188 W N 2.688 123.995 121.300 0.012 0.000 2.998 188 W HA 0.540 5.165 4.660 -0.058 0.000 0.335 188 W C -2.523 174.007 176.519 0.018 0.000 1.110 188 W CA -2.339 55.017 57.345 0.018 0.000 1.230 188 W CB 2.180 31.652 29.460 0.019 0.000 1.405 188 W HN -0.231 nan 8.180 nan 0.000 0.493 189 P HA 0.021 nan 4.420 nan 0.000 0.255 189 P C 0.756 177.823 177.300 -0.387 0.000 1.357 189 P CA 0.515 62.922 63.100 -1.156 0.000 0.839 189 P CB 0.469 31.373 31.700 -1.327 0.000 1.356 190 S N 0.428 116.023 115.700 -0.175 0.000 2.359 190 S HA -0.146 4.289 4.470 -0.058 0.000 0.223 190 S C 0.890 175.480 174.600 -0.016 0.000 1.039 190 S CA 1.290 59.448 58.200 -0.070 0.000 1.042 190 S CB -0.346 62.842 63.200 -0.020 0.000 0.915 190 S HN 0.449 nan 8.310 nan 0.000 0.439 191 E N 1.275 121.506 120.200 0.051 0.000 2.191 191 E HA 0.346 4.661 4.350 -0.058 0.000 0.274 191 E C -0.210 176.498 176.600 0.179 0.000 0.948 191 E CA -0.465 55.993 56.400 0.096 0.000 0.802 191 E CB 1.383 31.148 29.700 0.108 0.000 1.137 191 E HN 0.356 nan 8.360 nan 0.000 0.397 192 T N -1.245 113.404 114.554 0.158 0.000 2.860 192 T HA 0.353 4.668 4.350 -0.058 0.000 0.299 192 T C 0.069 174.930 174.700 0.268 0.000 1.045 192 T CA -0.660 61.572 62.100 0.221 0.000 1.071 192 T CB 0.740 69.694 68.868 0.143 0.000 0.985 192 T HN 0.133 nan 8.240 nan 0.000 0.537 193 V N 2.654 122.762 119.914 0.324 0.000 2.569 193 V HA 0.667 4.752 4.120 -0.058 0.000 0.301 193 V C 0.071 176.333 176.094 0.280 0.000 1.044 193 V CA -0.684 61.790 62.300 0.290 0.000 0.874 193 V CB 1.869 33.819 31.823 0.212 0.000 1.002 193 V HN 1.379 nan 8.190 nan 0.000 0.424 194 T N 0.811 115.500 114.554 0.226 0.000 2.893 194 T HA 0.608 4.923 4.350 -0.058 0.000 0.293 194 T C -0.346 174.265 174.700 -0.148 0.000 1.027 194 T CA -0.756 61.387 62.100 0.071 0.000 0.988 194 T CB 1.451 70.338 68.868 0.032 0.000 1.043 194 T HN 0.934 nan 8.240 nan 0.000 0.461 195 c N 2.831 121.143 118.600 -0.481 0.000 2.341 195 c HA 0.751 5.286 4.570 -0.058 0.000 0.338 195 c C -0.129 173.647 174.090 -0.524 0.000 1.257 195 c CA -1.072 54.660 56.329 -0.996 0.000 1.883 195 c CB -0.267 41.308 42.510 -1.557 0.000 2.334 195 c HN 0.872 nan 8.230 nan 0.000 0.524 196 N N 2.254 120.680 118.700 -0.457 0.000 2.469 196 N HA 0.486 5.191 4.740 -0.058 0.000 0.253 196 N C -0.588 174.773 175.510 -0.247 0.000 0.970 196 N CA -0.168 52.724 53.050 -0.264 0.000 0.940 196 N CB 2.016 40.398 38.487 -0.174 0.000 1.128 196 N HN 0.864 nan 8.380 nan 0.000 0.503 197 V N 0.046 119.836 119.914 -0.207 0.000 2.769 197 V HA 0.977 5.062 4.120 -0.058 0.000 0.312 197 V C -0.934 175.080 176.094 -0.133 0.000 1.061 197 V CA -0.709 61.483 62.300 -0.180 0.000 0.931 197 V CB 1.600 33.305 31.823 -0.196 0.000 1.010 197 V HN 0.708 nan 8.190 nan 0.000 0.433 198 A N 3.861 126.609 122.820 -0.119 0.000 2.408 198 A HA 0.638 4.923 4.320 -0.058 0.000 0.295 198 A C -1.023 176.523 177.584 -0.063 0.000 1.040 198 A CA -0.496 51.491 52.037 -0.083 0.000 0.707 198 A CB 1.122 20.075 19.000 -0.077 0.000 1.235 198 A HN 1.267 nan 8.150 nan 0.000 0.418 199 H N 4.742 123.719 119.070 -0.155 0.000 2.632 199 H HA 0.290 4.800 4.556 -0.077 0.000 0.258 199 H C -2.262 173.016 175.328 -0.084 0.000 1.278 199 H CA -1.889 54.062 56.048 -0.162 0.000 1.352 199 H CB 1.387 31.041 29.762 -0.180 0.000 1.418 199 H HN 0.347 nan 8.280 nan 0.000 0.513 200 P HA -0.173 nan 4.420 nan 0.000 0.216 200 P C 1.467 178.596 177.300 -0.284 0.000 1.153 200 P CA 1.970 64.940 63.100 -0.216 0.000 0.858 200 P CB 0.148 31.753 31.700 -0.159 0.000 0.789 201 A N -0.320 122.205 122.820 -0.493 0.000 2.093 201 A HA -0.191 4.094 4.320 -0.058 0.000 0.222 201 A C 1.921 179.378 177.584 -0.212 0.000 1.162 201 A CA 2.309 54.128 52.037 -0.363 0.000 0.655 201 A CB -1.253 17.506 19.000 -0.402 0.000 0.805 201 A HN 0.384 nan 8.150 nan 0.000 0.461 202 S N -3.370 112.196 115.700 -0.222 0.000 2.819 202 S HA 0.376 4.811 4.470 -0.058 0.000 0.249 202 S C 0.459 175.073 174.600 0.023 0.000 1.030 202 S CA 0.689 58.910 58.200 0.036 0.000 1.052 202 S CB -0.073 63.292 63.200 0.275 0.000 1.017 202 S HN 0.772 nan 8.310 nan 0.000 0.576 203 S N 0.797 116.476 115.700 -0.035 0.000 3.561 203 S HA -0.136 4.299 4.470 -0.058 0.000 0.318 203 S C 0.185 174.783 174.600 -0.003 0.000 1.181 203 S CA 1.037 59.225 58.200 -0.021 0.000 0.916 203 S CB -2.285 60.912 63.200 -0.006 0.000 0.966 203 S HN 0.780 nan 8.310 nan 0.000 0.550 204 T N 2.523 117.083 114.554 0.012 0.000 2.806 204 T HA 0.528 4.843 4.350 -0.058 0.000 0.290 204 T C -0.047 174.644 174.700 -0.015 0.000 0.966 204 T CA -0.280 61.831 62.100 0.019 0.000 1.060 204 T CB 1.210 70.118 68.868 0.067 0.000 0.927 204 T HN 0.128 nan 8.240 nan 0.000 0.485 205 K N 2.889 123.272 120.400 -0.028 0.000 2.616 205 K HA 0.546 4.831 4.320 -0.058 0.000 0.255 205 K C -2.058 174.512 176.600 -0.050 0.000 0.995 205 K CA -0.504 55.756 56.287 -0.045 0.000 0.860 205 K CB 2.047 34.524 32.500 -0.039 0.000 1.264 205 K HN 0.501 nan 8.250 nan 0.000 0.451 206 V N 2.817 122.689 119.914 -0.070 0.000 3.120 206 V HA 0.555 4.640 4.120 -0.058 0.000 0.303 206 V C -1.955 174.084 176.094 -0.093 0.000 1.238 206 V CA -0.651 61.607 62.300 -0.070 0.000 1.008 206 V CB 2.313 34.093 31.823 -0.071 0.000 1.064 206 V HN 0.752 nan 8.190 nan 0.000 0.434 207 D N 4.409 124.763 120.400 -0.078 0.000 2.492 207 D HA 0.456 5.061 4.640 -0.058 0.000 0.248 207 D C -0.954 175.303 176.300 -0.072 0.000 1.101 207 D CA -0.486 53.459 54.000 -0.091 0.000 0.840 207 D CB 1.980 42.743 40.800 -0.061 0.000 1.209 207 D HN 0.310 nan 8.370 nan 0.000 0.524 208 K N 1.910 122.250 120.400 -0.099 0.000 2.367 208 K HA 0.224 4.509 4.320 -0.058 0.000 0.263 208 K C 0.026 176.624 176.600 -0.003 0.000 1.000 208 K CA -0.557 55.703 56.287 -0.045 0.000 0.891 208 K CB 2.361 34.830 32.500 -0.052 0.000 1.117 208 K HN 0.308 nan 8.250 nan 0.000 0.443 209 K N 3.361 123.789 120.400 0.047 0.000 2.326 209 K HA 0.229 4.514 4.320 -0.058 0.000 0.275 209 K C -0.260 176.435 176.600 0.159 0.000 1.018 209 K CA -0.251 56.099 56.287 0.105 0.000 0.962 209 K CB 0.534 33.096 32.500 0.103 0.000 0.953 209 K HN 0.484 nan 8.250 nan 0.000 0.475 210 I N 5.054 125.770 120.570 0.244 0.000 2.306 210 I HA 0.138 4.273 4.170 -0.058 0.000 0.288 210 I C -0.678 175.723 176.117 0.474 0.000 1.036 210 I CA -0.947 60.535 61.300 0.304 0.000 1.221 210 I CB 1.380 39.524 38.000 0.240 0.000 1.385 210 I HN 0.231 nan 8.210 nan 0.000 0.472 211 V N 8.143 128.265 119.914 0.346 0.000 2.427 211 V HA 0.371 4.456 4.120 -0.058 0.000 0.286 211 V C -1.685 174.601 176.094 0.319 0.000 1.034 211 V CA -1.613 60.854 62.300 0.278 0.000 0.893 211 V CB 1.113 33.023 31.823 0.144 0.000 0.982 211 V HN 0.593 nan 8.190 nan 0.000 0.452 212 P HA 0.241 nan 4.420 nan 0.000 0.270 212 P C -0.049 177.334 177.300 0.138 0.000 1.227 212 P CA -0.136 63.090 63.100 0.210 0.000 0.788 212 P CB 0.577 32.199 31.700 -0.129 0.000 0.926 213 R N 0.000 120.586 120.500 0.143 0.000 2.786 213 R HA 0.000 4.305 4.340 -0.058 0.000 0.208 213 R CA 0.000 56.155 56.100 0.091 0.000 0.921 213 R CB 0.000 30.331 30.300 0.052 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535