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 1f0b_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXLQCFA RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSQNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE YQSALSKDPN EKRDHMVLLE FVTAAGIT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.605 176.600 0.008 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 4 G N 1.622 110.447 108.800 0.042 0.000 2.613 4 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.208 4 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.208 4 G C 1.041 176.072 174.900 0.217 0.000 1.318 4 G CA 0.595 45.772 45.100 0.128 0.000 0.559 4 G HN 0.278 nan 8.290 nan 0.000 1.015 5 E N 1.569 121.838 120.200 0.117 0.000 2.153 5 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 5 E C 1.972 178.672 176.600 0.168 0.000 0.988 5 E CA 1.929 58.409 56.400 0.133 0.000 0.811 5 E CB -0.177 29.549 29.700 0.043 0.000 0.746 5 E HN 0.567 nan 8.360 nan 0.000 0.466 6 E N 0.798 121.054 120.200 0.093 0.000 2.153 6 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 6 E C 1.840 178.453 176.600 0.022 0.000 0.988 6 E CA 1.162 57.591 56.400 0.049 0.000 0.811 6 E CB -0.357 29.345 29.700 0.002 0.000 0.746 6 E HN 0.277 nan 8.360 nan 0.000 0.466 7 L N -0.428 120.781 121.223 -0.023 0.000 2.465 7 L HA 0.021 4.360 4.340 -0.003 0.000 0.224 7 L C 0.996 177.720 176.870 -0.244 0.000 1.145 7 L CA 1.109 55.786 54.840 -0.270 0.000 0.834 7 L CB -0.567 41.129 42.059 -0.606 0.000 0.944 7 L HN 0.098 nan 8.230 nan 0.000 0.451 8 F N -2.424 117.599 119.950 0.122 0.000 2.661 8 F HA 0.186 4.712 4.527 -0.002 0.000 0.306 8 F C 2.081 177.971 175.800 0.149 0.000 1.094 8 F CA -0.091 58.010 58.000 0.168 0.000 1.254 8 F CB -0.850 38.214 39.000 0.107 0.000 1.040 8 F HN -0.175 nan 8.300 nan 0.000 0.562 9 T N 0.049 114.738 114.554 0.225 0.000 2.737 9 T HA -0.044 4.304 4.350 -0.003 0.000 0.269 9 T C 1.376 176.171 174.700 0.158 0.000 1.040 9 T CA 1.676 63.867 62.100 0.152 0.000 1.142 9 T CB -0.374 68.549 68.868 0.093 0.000 0.861 9 T HN 0.441 nan 8.240 nan 0.000 0.456 10 G N -0.354 108.546 108.800 0.167 0.000 3.107 10 G HA2 0.520 4.478 3.960 -0.003 0.000 0.232 10 G HA3 0.520 4.478 3.960 -0.003 0.000 0.232 10 G C -0.940 174.078 174.900 0.197 0.000 1.339 10 G CA -0.624 44.573 45.100 0.162 0.000 1.033 10 G HN 0.134 nan 8.290 nan 0.000 0.567 11 V N 0.698 120.699 119.914 0.144 0.000 2.470 11 V HA 0.313 4.431 4.120 -0.003 0.000 0.276 11 V C 0.060 176.221 176.094 0.111 0.000 1.040 11 V CA -0.330 62.037 62.300 0.111 0.000 1.008 11 V CB 0.643 32.496 31.823 0.049 0.000 0.990 11 V HN 0.368 nan 8.190 nan 0.000 0.477 12 V N 7.813 127.813 119.914 0.144 0.000 2.483 12 V HA 0.419 4.537 4.120 -0.003 0.000 0.295 12 V C -2.198 173.925 176.094 0.049 0.000 1.035 12 V CA -2.050 60.359 62.300 0.183 0.000 0.896 12 V CB 1.851 33.944 31.823 0.450 0.000 0.986 12 V HN 0.718 nan 8.190 nan 0.000 0.447 13 P HA 0.489 nan 4.420 nan 0.000 0.278 13 P C -0.889 176.425 177.300 0.023 0.000 1.238 13 P CA -0.083 63.021 63.100 0.007 0.000 0.794 13 P CB 0.854 32.568 31.700 0.022 0.000 0.955 14 I N 1.960 122.513 120.570 -0.028 0.000 2.722 14 I HA 0.450 4.618 4.170 -0.003 0.000 0.295 14 I C -0.643 175.452 176.117 -0.037 0.000 1.161 14 I CA -0.879 60.414 61.300 -0.011 0.000 1.032 14 I CB 2.488 40.457 38.000 -0.053 0.000 1.244 14 I HN 0.181 nan 8.210 nan 0.000 0.421 15 L N 5.624 126.845 121.223 -0.003 0.000 2.431 15 L HA 0.756 5.094 4.340 -0.003 0.000 0.266 15 L C -1.500 175.396 176.870 0.044 0.000 0.978 15 L CA -0.661 54.175 54.840 -0.006 0.000 0.822 15 L CB 2.489 44.555 42.059 0.011 0.000 1.310 15 L HN 0.331 nan 8.230 nan 0.000 0.409 16 V N 2.809 122.759 119.914 0.060 0.000 2.888 16 V HA 0.563 4.682 4.120 -0.003 0.000 0.309 16 V C -1.173 175.026 176.094 0.175 0.000 1.114 16 V CA -0.778 61.621 62.300 0.164 0.000 0.940 16 V CB 2.376 34.378 31.823 0.298 0.000 1.021 16 V HN 0.627 nan 8.190 nan 0.000 0.426 17 E N 4.203 124.517 120.200 0.191 0.000 2.241 17 E HA 0.509 4.857 4.350 -0.003 0.000 0.263 17 E C -1.662 175.059 176.600 0.201 0.000 0.882 17 E CA -0.649 55.856 56.400 0.176 0.000 0.769 17 E CB 2.990 32.757 29.700 0.111 0.000 1.185 17 E HN 0.399 nan 8.360 nan 0.000 0.415 18 L N 2.853 124.219 121.223 0.238 0.000 2.381 18 L HA 0.531 4.870 4.340 -0.003 0.000 0.274 18 L C -1.236 175.688 176.870 0.089 0.000 0.988 18 L CA -0.413 54.548 54.840 0.201 0.000 0.824 18 L CB 1.643 43.924 42.059 0.371 0.000 1.263 18 L HN 0.347 nan 8.230 nan 0.000 0.410 19 D N 3.278 123.663 120.400 -0.025 0.000 2.192 19 D HA 0.774 5.412 4.640 -0.003 0.000 0.246 19 D C -0.039 176.063 176.300 -0.329 0.000 1.042 19 D CA 0.086 53.998 54.000 -0.147 0.000 0.847 19 D CB 2.354 43.093 40.800 -0.101 0.000 1.186 19 D HN 0.808 nan 8.370 nan 0.000 0.461 20 G N 0.349 108.733 108.800 -0.693 0.000 2.660 20 G HA2 0.512 4.470 3.960 -0.003 0.000 0.294 20 G HA3 0.512 4.470 3.960 -0.003 0.000 0.294 20 G C -1.675 172.620 174.900 -1.008 0.000 1.369 20 G CA -0.533 43.888 45.100 -1.131 0.000 0.912 20 G HN 0.323 nan 8.290 nan 0.000 0.479 21 D N 0.064 120.128 120.400 -0.560 0.000 2.591 21 D HA 0.314 4.953 4.640 -0.003 0.000 0.222 21 D C -1.487 174.815 176.300 0.003 0.000 1.360 21 D CA -0.255 53.631 54.000 -0.191 0.000 0.967 21 D CB 1.802 42.526 40.800 -0.126 0.000 1.456 21 D HN 0.243 nan 8.370 nan 0.000 0.588 22 V N 5.583 125.599 119.914 0.170 0.000 2.325 22 V HA 0.437 4.555 4.120 -0.003 0.000 0.280 22 V C 0.557 176.761 176.094 0.183 0.000 1.016 22 V CA -0.608 61.797 62.300 0.174 0.000 0.818 22 V CB 0.721 32.593 31.823 0.082 0.000 1.019 22 V HN 0.824 nan 8.190 nan 0.000 0.434 23 N N 4.264 123.092 118.700 0.213 0.000 2.780 23 N HA -0.203 4.536 4.740 -0.003 0.000 0.247 23 N C 1.091 176.683 175.510 0.137 0.000 1.076 23 N CA 0.399 53.565 53.050 0.193 0.000 0.688 23 N CB -0.699 37.916 38.487 0.214 0.000 0.957 23 N HN 1.272 nan 8.380 nan 0.000 0.551 24 G N -0.245 108.613 108.800 0.097 0.000 2.189 24 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.267 24 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.267 24 G C -0.110 174.799 174.900 0.015 0.000 0.975 24 G CA 0.644 45.767 45.100 0.039 0.000 0.644 24 G HN 0.711 nan 8.290 nan 0.000 0.537 25 H N 1.669 120.771 119.070 0.053 0.000 2.820 25 H HA 0.318 4.872 4.556 -0.003 0.000 0.278 25 H C 0.412 175.805 175.328 0.108 0.000 1.142 25 H CA 0.026 56.123 56.048 0.082 0.000 1.346 25 H CB 0.262 30.078 29.762 0.089 0.000 1.438 25 H HN 0.380 nan 8.280 nan 0.000 0.473 26 K N 5.948 126.424 120.400 0.125 0.000 2.276 26 K HA 0.275 4.593 4.320 -0.003 0.000 0.285 26 K C -0.495 176.183 176.600 0.131 0.000 1.062 26 K CA -0.332 55.970 56.287 0.026 0.000 0.918 26 K CB 0.723 33.182 32.500 -0.069 0.000 1.055 26 K HN 0.299 nan 8.250 nan 0.000 0.477 27 F N -1.782 118.188 119.950 0.033 0.000 2.662 27 F HA 0.640 5.165 4.527 -0.003 0.000 0.312 27 F C -0.846 174.964 175.800 0.016 0.000 1.113 27 F CA -1.019 56.995 58.000 0.022 0.000 0.951 27 F CB 1.625 40.615 39.000 -0.015 0.000 1.344 27 F HN 0.221 nan 8.300 nan 0.000 0.462 28 S N 0.609 116.451 115.700 0.237 0.000 2.599 28 S HA 0.907 5.375 4.470 -0.003 0.000 0.287 28 S C -1.453 173.332 174.600 0.308 0.000 1.105 28 S CA -0.684 57.625 58.200 0.183 0.000 0.899 28 S CB 2.251 65.515 63.200 0.107 0.000 1.100 28 S HN 0.648 nan 8.310 nan 0.000 0.482 29 V N 1.996 122.094 119.914 0.306 0.000 2.932 29 V HA 0.746 4.864 4.120 -0.003 0.000 0.307 29 V C -0.792 175.481 176.094 0.299 0.000 1.147 29 V CA -0.845 61.678 62.300 0.371 0.000 0.951 29 V CB 2.115 34.265 31.823 0.545 0.000 1.031 29 V HN 0.951 nan 8.190 nan 0.000 0.426 30 S N 1.817 117.661 115.700 0.241 0.000 2.526 30 S HA 0.953 5.421 4.470 -0.003 0.000 0.293 30 S C -0.365 174.265 174.600 0.049 0.000 1.092 30 S CA -0.211 58.076 58.200 0.145 0.000 0.980 30 S CB 2.091 65.343 63.200 0.087 0.000 1.048 30 S HN 1.460 nan 8.310 nan 0.000 0.483 31 G N 1.143 109.901 108.800 -0.070 0.000 2.571 31 G HA2 0.674 4.633 3.960 -0.003 0.000 0.304 31 G HA3 0.674 4.633 3.960 -0.003 0.000 0.304 31 G C -1.611 173.060 174.900 -0.381 0.000 1.314 31 G CA -0.847 43.950 45.100 -0.505 0.000 0.975 31 G HN 0.739 nan 8.290 nan 0.000 0.485 32 E N -0.193 119.733 120.200 -0.456 0.000 2.314 32 E HA 0.714 5.063 4.350 -0.003 0.000 0.272 32 E C -0.068 176.345 176.600 -0.312 0.000 0.884 32 E CA -0.916 55.314 56.400 -0.283 0.000 0.753 32 E CB 2.762 32.347 29.700 -0.192 0.000 1.213 32 E HN 0.872 nan 8.360 nan 0.000 0.432 33 G N 1.505 110.168 108.800 -0.228 0.000 2.500 33 G HA2 0.428 4.386 3.960 -0.003 0.000 0.299 33 G HA3 0.428 4.386 3.960 -0.003 0.000 0.299 33 G C -1.539 173.244 174.900 -0.196 0.000 1.242 33 G CA -0.693 44.272 45.100 -0.225 0.000 0.859 33 G HN 0.397 nan 8.290 nan 0.000 0.481 34 E N -1.412 118.652 120.200 -0.226 0.000 2.317 34 E HA 0.606 4.955 4.350 -0.003 0.000 0.270 34 E C -0.339 176.009 176.600 -0.419 0.000 0.885 34 E CA -0.686 55.562 56.400 -0.253 0.000 0.760 34 E CB 2.517 32.117 29.700 -0.166 0.000 1.227 34 E HN 0.801 nan 8.360 nan 0.000 0.434 35 G N 0.670 109.095 108.800 -0.624 0.000 2.524 35 G HA2 0.509 4.468 3.960 -0.003 0.000 0.310 35 G HA3 0.509 4.468 3.960 -0.003 0.000 0.310 35 G C -1.315 173.374 174.900 -0.351 0.000 1.279 35 G CA -0.382 44.089 45.100 -1.048 0.000 0.974 35 G HN 0.405 nan 8.290 nan 0.000 0.484 36 D N 1.034 121.419 120.400 -0.024 0.000 2.472 36 D HA 0.401 5.040 4.640 -0.003 0.000 0.248 36 D C 1.256 177.768 176.300 0.353 0.000 1.271 36 D CA 0.054 54.214 54.000 0.267 0.000 0.888 36 D CB 1.118 42.069 40.800 0.251 0.000 1.337 36 D HN 0.401 nan 8.370 nan 0.000 0.526 37 A N 1.639 124.729 122.820 0.450 0.000 1.927 37 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 37 A C 2.091 179.746 177.584 0.118 0.000 1.185 37 A CA 2.716 54.934 52.037 0.301 0.000 0.639 37 A CB -0.915 18.245 19.000 0.267 0.000 0.820 37 A HN 0.580 nan 8.150 nan 0.000 0.451 38 T N -3.017 111.552 114.554 0.026 0.000 2.759 38 T HA -0.218 4.130 4.350 -0.003 0.000 0.269 38 T C 1.335 175.719 174.700 -0.527 0.000 1.042 38 T CA 1.670 63.589 62.100 -0.302 0.000 1.140 38 T CB -0.627 67.934 68.868 -0.511 0.000 0.864 38 T HN 0.599 nan 8.240 nan 0.000 0.455 39 Y N 1.320 121.701 120.300 0.134 0.000 2.524 39 Y HA 0.540 5.088 4.550 -0.002 0.000 0.266 39 Y C 1.936 177.946 175.900 0.183 0.000 1.180 39 Y CA -0.764 57.422 58.100 0.144 0.000 1.244 39 Y CB -0.401 38.153 38.460 0.157 0.000 1.125 39 Y HN 0.330 nan 8.280 nan 0.000 0.524 40 G N 1.019 109.936 108.800 0.196 0.000 2.212 40 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.267 40 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.267 40 G C 0.354 175.346 174.900 0.154 0.000 1.002 40 G CA 0.363 45.554 45.100 0.151 0.000 0.729 40 G HN 0.394 nan 8.290 nan 0.000 0.517 41 K N -0.127 120.366 120.400 0.156 0.000 2.227 41 K HA 0.639 4.958 4.320 -0.003 0.000 0.280 41 K C 0.018 176.501 176.600 -0.195 0.000 1.041 41 K CA -0.535 55.692 56.287 -0.100 0.000 0.905 41 K CB 0.423 32.932 32.500 0.016 0.000 1.068 41 K HN 0.186 nan 8.250 nan 0.000 0.470 42 L N 3.288 124.314 121.223 -0.328 0.000 2.356 42 L HA 0.391 4.730 4.340 -0.003 0.000 0.277 42 L C -0.749 175.950 176.870 -0.285 0.000 0.996 42 L CA -0.646 54.025 54.840 -0.281 0.000 0.822 42 L CB 2.257 44.222 42.059 -0.158 0.000 1.256 42 L HN 0.623 nan 8.230 nan 0.000 0.413 43 T N 4.244 118.648 114.554 -0.249 0.000 2.906 43 T HA 0.641 4.990 4.350 -0.003 0.000 0.302 43 T C -0.734 173.848 174.700 -0.196 0.000 1.002 43 T CA -0.495 61.484 62.100 -0.201 0.000 0.988 43 T CB 1.466 70.223 68.868 -0.185 0.000 0.972 43 T HN 0.060 nan 8.240 nan 0.000 0.447 44 L N 2.286 123.405 121.223 -0.173 0.000 2.376 44 L HA 0.689 5.028 4.340 -0.003 0.000 0.258 44 L C -0.328 176.348 176.870 -0.323 0.000 1.013 44 L CA -0.931 53.737 54.840 -0.286 0.000 0.822 44 L CB 2.254 44.208 42.059 -0.176 0.000 1.388 44 L HN 0.564 nan 8.230 nan 0.000 0.413 45 K N 1.411 121.454 120.400 -0.595 0.000 2.507 45 K HA 0.602 4.921 4.320 -0.003 0.000 0.251 45 K C -1.928 174.153 176.600 -0.865 0.000 0.943 45 K CA -0.320 55.669 56.287 -0.496 0.000 0.794 45 K CB 1.447 33.788 32.500 -0.266 0.000 1.188 45 K HN 0.322 nan 8.250 nan 0.000 0.428 46 F N 4.206 124.006 119.950 -0.249 0.000 2.508 46 F HA 0.562 5.087 4.527 -0.002 0.000 0.325 46 F C 0.011 175.737 175.800 -0.123 0.000 1.090 46 F CA -0.808 57.041 58.000 -0.252 0.000 0.945 46 F CB 1.609 40.362 39.000 -0.412 0.000 1.156 46 F HN 0.256 nan 8.300 nan 0.000 0.463 47 I N 2.081 122.797 120.570 0.243 0.000 2.533 47 I HA 0.230 4.398 4.170 -0.003 0.000 0.290 47 I C -1.077 175.304 176.117 0.440 0.000 1.056 47 I CA -0.637 60.834 61.300 0.286 0.000 1.057 47 I CB 2.027 40.102 38.000 0.125 0.000 1.240 47 I HN 0.569 nan 8.210 nan 0.000 0.423 48 C N 5.050 124.664 119.300 0.523 0.000 2.345 48 C HA 0.182 4.641 4.460 -0.003 0.000 0.349 48 C C 1.797 176.930 174.990 0.238 0.000 1.130 48 C CA -0.161 59.083 59.018 0.375 0.000 1.574 48 C CB -1.182 26.730 27.740 0.285 0.000 2.108 48 C HN 0.922 nan 8.230 nan 0.000 0.516 49 T N 0.502 115.179 114.554 0.206 0.000 3.194 49 T HA -0.026 4.322 4.350 -0.003 0.000 0.251 49 T C 1.024 175.796 174.700 0.121 0.000 1.132 49 T CA 1.010 63.195 62.100 0.142 0.000 1.028 49 T CB -0.430 68.511 68.868 0.121 0.000 0.976 49 T HN 0.808 nan 8.240 nan 0.000 0.535 50 T N -2.624 112.013 114.554 0.138 0.000 3.091 50 T HA 0.639 4.988 4.350 -0.003 0.000 0.277 50 T C 1.115 175.881 174.700 0.109 0.000 0.996 50 T CA -0.062 62.110 62.100 0.120 0.000 0.897 50 T CB 0.455 69.412 68.868 0.150 0.000 1.109 50 T HN 0.871 nan 8.240 nan 0.000 0.534 51 G N 1.996 110.859 108.800 0.105 0.000 2.341 51 G HA2 0.004 3.962 3.960 -0.003 0.000 0.196 51 G HA3 0.004 3.962 3.960 -0.003 0.000 0.196 51 G C -1.542 173.402 174.900 0.072 0.000 1.231 51 G CA -1.094 44.055 45.100 0.082 0.000 1.155 51 G HN 0.356 nan 8.290 nan 0.000 0.529 52 K N 0.164 120.583 120.400 0.032 0.000 2.295 52 K HA 0.496 4.815 4.320 -0.003 0.000 0.270 52 K C 0.311 176.844 176.600 -0.111 0.000 1.011 52 K CA -0.564 55.710 56.287 -0.022 0.000 0.953 52 K CB 1.293 33.755 32.500 -0.065 0.000 0.956 52 K HN 0.654 nan 8.250 nan 0.000 0.477 53 L N 4.485 125.577 121.223 -0.219 0.000 2.397 53 L HA 0.161 4.499 4.340 -0.003 0.000 0.271 53 L C -1.653 174.946 176.870 -0.452 0.000 1.148 53 L CA -0.921 53.612 54.840 -0.511 0.000 0.825 53 L CB 0.733 42.236 42.059 -0.926 0.000 1.117 53 L HN 0.439 nan 8.230 nan 0.000 0.456 54 P HA 0.059 nan 4.420 nan 0.000 0.239 54 P C -0.400 176.642 177.300 -0.429 0.000 1.188 54 P CA 0.398 63.199 63.100 -0.499 0.000 0.794 54 P CB 0.171 31.409 31.700 -0.770 0.000 0.937 55 V N -5.432 114.143 119.914 -0.564 0.000 3.204 55 V HA 0.734 4.853 4.120 -0.003 0.000 0.316 55 V C -2.974 172.895 176.094 -0.374 0.000 1.160 55 V CA -3.220 58.753 62.300 -0.545 0.000 1.044 55 V CB 1.121 32.632 31.823 -0.520 0.000 1.136 55 V HN -0.353 nan 8.190 nan 0.000 0.455 56 P HA 0.228 nan 4.420 nan 0.000 0.276 56 P C -0.259 176.998 177.300 -0.072 0.000 1.235 56 P CA 0.183 63.222 63.100 -0.101 0.000 0.772 56 P CB 0.492 32.121 31.700 -0.117 0.000 0.871 57 W N 4.882 126.226 121.300 0.073 0.000 2.321 57 W HA -0.139 4.519 4.660 -0.003 0.000 0.306 57 W C -0.611 175.983 176.519 0.126 0.000 1.217 57 W CA 1.614 59.037 57.345 0.129 0.000 1.257 57 W CB -2.492 27.117 29.460 0.249 0.000 1.145 57 W HN 0.527 nan 8.180 nan 0.000 0.509 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.496 178.937 177.300 0.234 0.000 1.146 58 P CA 2.691 65.966 63.100 0.291 0.000 0.808 58 P CB -0.638 31.178 31.700 0.193 0.000 0.779 59 T N -3.919 110.658 114.554 0.038 0.000 3.072 59 T HA 0.016 4.365 4.350 -0.003 0.000 0.266 59 T C 1.425 176.311 174.700 0.310 0.000 1.127 59 T CA 0.716 62.922 62.100 0.177 0.000 1.107 59 T CB -0.877 68.022 68.868 0.053 0.000 0.910 59 T HN 0.095 nan 8.240 nan 0.000 0.513 60 L N 0.248 121.552 121.223 0.136 0.000 2.693 60 L HA 0.289 4.627 4.340 -0.003 0.000 0.235 60 L C 2.284 179.032 176.870 -0.203 0.000 1.127 60 L CA -0.164 54.584 54.840 -0.154 0.000 0.914 60 L CB 0.107 41.955 42.059 -0.352 0.000 1.193 60 L HN 0.083 nan 8.230 nan 0.000 0.502 61 V N 0.441 120.415 119.914 0.101 0.000 2.287 61 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 61 V C 2.752 178.833 176.094 -0.022 0.000 1.053 61 V CA 2.763 65.079 62.300 0.026 0.000 1.027 61 V CB -0.996 30.715 31.823 -0.187 0.000 0.646 61 V HN 0.674 nan 8.190 nan 0.000 0.447 62 T N -3.375 111.214 114.554 0.059 0.000 2.867 62 T HA -0.190 4.159 4.350 -0.003 0.000 0.268 62 T C 1.780 176.520 174.700 0.067 0.000 1.057 62 T CA 1.875 64.006 62.100 0.051 0.000 1.136 62 T CB -0.603 68.375 68.868 0.184 0.000 0.874 62 T HN 0.432 nan 8.240 nan 0.000 0.466 63 T N 1.204 115.758 114.554 -0.001 0.000 2.857 63 T HA 0.214 4.562 4.350 -0.003 0.000 0.266 63 T C 0.655 175.319 174.700 -0.059 0.000 1.048 63 T CA 0.277 62.333 62.100 -0.074 0.000 1.139 63 T CB -0.575 68.137 68.868 -0.261 0.000 0.874 63 T HN 0.425 nan 8.240 nan 0.000 0.455 69 Q N -0.210 119.547 119.800 -0.072 0.000 2.449 69 Q HA -0.221 4.118 4.340 -0.003 0.000 0.214 69 Q C 2.090 177.728 176.000 -0.604 0.000 0.986 69 Q CA 1.819 57.332 55.803 -0.484 0.000 0.893 69 Q CB -0.299 27.911 28.738 -0.880 0.000 0.940 69 Q HN 0.923 nan 8.270 nan 0.000 0.477 70 C N -1.640 117.452 119.300 -0.348 0.000 2.472 70 C HA 0.044 4.503 4.460 -0.003 0.000 0.278 70 C C 1.617 176.158 174.990 -0.748 0.000 1.447 70 C CA -0.471 58.260 59.018 -0.478 0.000 1.773 70 C CB -1.202 26.284 27.740 -0.423 0.000 1.793 70 C HN 0.244 nan 8.230 nan 0.000 0.544 71 F N 2.183 122.035 119.950 -0.164 0.000 2.773 71 F HA 0.452 4.978 4.527 -0.002 0.000 0.304 71 F C 1.749 177.504 175.800 -0.075 0.000 1.129 71 F CA -0.143 57.818 58.000 -0.065 0.000 1.378 71 F CB -0.874 38.137 39.000 0.018 0.000 1.095 71 F HN 0.264 nan 8.300 nan 0.000 0.565 72 A N 0.951 123.753 122.820 -0.030 0.000 2.406 72 A HA 0.311 4.630 4.320 -0.003 0.000 0.243 72 A C 0.701 178.302 177.584 0.028 0.000 1.082 72 A CA -0.447 51.560 52.037 -0.050 0.000 0.786 72 A CB 0.166 19.090 19.000 -0.126 0.000 1.029 72 A HN 0.396 nan 8.150 nan 0.000 0.495 73 R N 1.367 121.836 120.500 -0.052 0.000 2.215 73 R HA 0.396 4.734 4.340 -0.003 0.000 0.336 73 R C -1.895 174.358 176.300 -0.079 0.000 0.996 73 R CA -0.249 55.846 56.100 -0.009 0.000 0.847 73 R CB 0.220 30.518 30.300 -0.004 0.000 1.127 73 R HN 0.644 nan 8.270 nan 0.000 0.465 74 Y N 6.238 126.514 120.300 -0.041 0.000 2.425 74 Y HA 0.278 4.826 4.550 -0.003 0.000 0.347 74 Y C -1.723 174.139 175.900 -0.064 0.000 0.976 74 Y CA -2.229 55.838 58.100 -0.055 0.000 1.190 74 Y CB 1.043 39.467 38.460 -0.060 0.000 1.136 74 Y HN 0.582 nan 8.280 nan 0.000 0.517 75 P HA -0.060 nan 4.420 nan 0.000 0.268 75 P C 0.528 177.845 177.300 0.028 0.000 1.208 75 P CA 0.170 63.284 63.100 0.023 0.000 0.777 75 P CB 0.954 32.691 31.700 0.062 0.000 0.875 76 D N 1.654 122.098 120.400 0.074 0.000 2.160 76 D HA -0.305 4.333 4.640 -0.003 0.000 0.189 76 D C 1.665 178.004 176.300 0.065 0.000 1.003 76 D CA 1.817 55.857 54.000 0.066 0.000 0.846 76 D CB -0.333 40.511 40.800 0.074 0.000 0.949 76 D HN 0.599 nan 8.370 nan 0.000 0.446 77 H N -0.334 118.739 119.070 0.004 0.000 2.489 77 H HA -0.076 4.478 4.556 -0.003 0.000 0.293 77 H C 1.291 176.615 175.328 -0.006 0.000 1.066 77 H CA 1.006 57.052 56.048 -0.003 0.000 1.305 77 H CB -0.485 29.280 29.762 0.005 0.000 1.386 77 H HN 0.353 nan 8.280 nan 0.000 0.551 78 M N 0.772 120.147 119.600 -0.375 0.000 2.484 78 M HA 0.148 4.627 4.480 -0.003 0.000 0.307 78 M C 0.981 177.212 176.300 -0.114 0.000 1.149 78 M CA -0.168 54.972 55.300 -0.268 0.000 0.972 78 M CB 0.623 33.062 32.600 -0.268 0.000 1.400 78 M HN 0.016 nan 8.290 nan 0.000 0.508 79 K N 0.640 120.976 120.400 -0.107 0.000 2.360 79 K HA -0.025 4.294 4.320 -0.003 0.000 0.201 79 K C 1.625 178.067 176.600 -0.263 0.000 1.046 79 K CA 0.673 56.886 56.287 -0.124 0.000 0.945 79 K CB -0.106 32.353 32.500 -0.069 0.000 0.750 79 K HN 0.421 nan 8.250 nan 0.000 0.464 80 R N 0.397 120.687 120.500 -0.350 0.000 2.235 80 R HA -0.058 4.281 4.340 -0.003 0.000 0.213 80 R C 1.078 177.112 176.300 -0.445 0.000 1.059 80 R CA 0.759 56.610 56.100 -0.415 0.000 0.997 80 R CB -0.007 29.984 30.300 -0.515 0.000 0.884 80 R HN 0.351 nan 8.270 nan 0.000 0.462 81 H N -0.795 118.150 119.070 -0.209 0.000 2.526 81 H HA 0.073 4.627 4.556 -0.003 0.000 0.274 81 H C -0.181 174.887 175.328 -0.433 0.000 0.999 81 H CA -0.119 55.786 56.048 -0.239 0.000 1.157 81 H CB 0.023 29.582 29.762 -0.337 0.000 1.407 81 H HN -0.024 nan 8.280 nan 0.000 0.568 82 D N 0.814 120.831 120.400 -0.637 0.000 2.483 82 D HA -0.059 4.579 4.640 -0.003 0.000 0.220 82 D C 0.962 177.052 176.300 -0.351 0.000 1.173 82 D CA -0.406 53.036 54.000 -0.930 0.000 0.964 82 D CB -0.513 39.701 40.800 -0.977 0.000 1.046 82 D HN 0.143 nan 8.370 nan 0.000 0.517 83 F N 3.065 122.785 119.950 -0.382 0.000 2.325 83 F HA -0.061 4.465 4.527 -0.002 0.000 0.299 83 F C 1.138 176.756 175.800 -0.304 0.000 1.090 83 F CA 0.961 58.751 58.000 -0.350 0.000 1.392 83 F CB -0.134 38.590 39.000 -0.460 0.000 1.053 83 F HN 0.183 nan 8.300 nan 0.000 0.521 84 F N 1.398 121.260 119.950 -0.147 0.000 2.095 84 F HA -0.158 4.367 4.527 -0.002 0.000 0.298 84 F C 2.263 177.958 175.800 -0.175 0.000 1.104 84 F CA 1.763 59.669 58.000 -0.157 0.000 1.232 84 F CB -0.976 38.024 39.000 -0.001 0.000 0.987 84 F HN -0.129 nan 8.300 nan 0.000 0.475 85 K N 0.084 120.426 120.400 -0.097 0.000 2.228 85 K HA -0.017 4.302 4.320 -0.003 0.000 0.202 85 K C 1.717 178.304 176.600 -0.022 0.000 1.051 85 K CA 1.150 57.369 56.287 -0.112 0.000 0.960 85 K CB -0.397 31.957 32.500 -0.244 0.000 0.743 85 K HN 0.246 nan 8.250 nan 0.000 0.458 86 S N 0.402 116.001 115.700 -0.168 0.000 2.954 86 S HA 0.157 4.625 4.470 -0.003 0.000 0.234 86 S C 1.010 175.465 174.600 -0.240 0.000 0.978 86 S CA 0.243 58.334 58.200 -0.182 0.000 1.045 86 S CB -0.072 63.006 63.200 -0.203 0.000 0.807 86 S HN 0.289 nan 8.310 nan 0.000 0.508 87 A N 0.208 122.927 122.820 -0.169 0.000 2.701 87 A HA 0.480 4.798 4.320 -0.003 0.000 0.241 87 A C 0.405 178.006 177.584 0.029 0.000 1.231 87 A CA -0.412 51.543 52.037 -0.137 0.000 1.003 87 A CB 0.251 19.061 19.000 -0.317 0.000 1.281 87 A HN 0.511 nan 8.150 nan 0.000 0.600 88 M N 0.579 120.246 119.600 0.112 0.000 2.342 88 M HA 0.315 4.793 4.480 -0.003 0.000 0.332 88 M C -1.819 174.552 176.300 0.118 0.000 1.166 88 M CA -2.337 53.093 55.300 0.216 0.000 1.086 88 M CB 0.471 33.381 32.600 0.517 0.000 1.541 88 M HN -0.059 nan 8.290 nan 0.000 0.462 89 P HA 0.003 nan 4.420 nan 0.000 0.227 89 P C 0.700 178.088 177.300 0.145 0.000 1.161 89 P CA 0.993 64.184 63.100 0.152 0.000 0.788 89 P CB 0.305 31.994 31.700 -0.020 0.000 0.822 90 E N 0.522 120.768 120.200 0.077 0.000 2.086 90 E HA 0.023 4.372 4.350 -0.003 0.000 0.205 90 E C 1.366 177.992 176.600 0.044 0.000 1.027 90 E CA 2.016 58.450 56.400 0.056 0.000 0.830 90 E CB -0.989 28.738 29.700 0.044 0.000 0.751 90 E HN 0.377 nan 8.360 nan 0.000 0.456 91 G N -1.542 107.275 108.800 0.029 0.000 2.566 91 G HA2 -0.020 3.939 3.960 -0.003 0.000 0.599 91 G HA3 -0.020 3.939 3.960 -0.003 0.000 0.599 91 G C -1.086 173.818 174.900 0.007 0.000 1.292 91 G CA -0.533 44.519 45.100 -0.081 0.000 0.922 91 G HN 0.335 nan 8.290 nan 0.000 0.514 92 Y N -3.113 117.255 120.300 0.113 0.000 2.638 92 Y HA 0.802 5.351 4.550 -0.002 0.000 0.339 92 Y C -0.217 175.779 175.900 0.161 0.000 1.084 92 Y CA -1.692 56.504 58.100 0.160 0.000 1.068 92 Y CB 1.173 39.787 38.460 0.257 0.000 1.294 92 Y HN 0.758 nan 8.280 nan 0.000 0.480 93 V N 2.465 122.631 119.914 0.420 0.000 2.398 93 V HA 0.412 4.530 4.120 -0.003 0.000 0.286 93 V C -0.619 175.688 176.094 0.355 0.000 1.026 93 V CA -0.486 62.001 62.300 0.311 0.000 0.868 93 V CB 1.089 33.030 31.823 0.196 0.000 0.982 93 V HN 0.815 nan 8.190 nan 0.000 0.443 94 Q N 4.769 124.773 119.800 0.341 0.000 2.307 94 Q HA 0.549 4.887 4.340 -0.003 0.000 0.262 94 Q C -0.790 175.326 176.000 0.192 0.000 0.961 94 Q CA -0.303 55.677 55.803 0.295 0.000 0.882 94 Q CB 1.546 30.517 28.738 0.387 0.000 1.264 94 Q HN 0.807 nan 8.270 nan 0.000 0.446 95 E N 3.996 124.288 120.200 0.153 0.000 2.266 95 E HA 0.681 5.029 4.350 -0.003 0.000 0.268 95 E C -0.805 175.858 176.600 0.105 0.000 0.879 95 E CA -1.056 55.410 56.400 0.111 0.000 0.762 95 E CB 2.382 32.136 29.700 0.089 0.000 1.199 95 E HN 0.582 nan 8.360 nan 0.000 0.422 96 R N 0.655 121.202 120.500 0.079 0.000 2.710 96 R HA 0.548 4.886 4.340 -0.003 0.000 0.270 96 R C -1.221 175.081 176.300 0.002 0.000 1.021 96 R CA -0.831 55.306 56.100 0.061 0.000 0.889 96 R CB 2.669 33.016 30.300 0.078 0.000 1.243 96 R HN 0.524 nan 8.270 nan 0.000 0.464 97 T N 2.134 116.659 114.554 -0.049 0.000 2.928 97 T HA 0.539 4.888 4.350 -0.003 0.000 0.296 97 T C -0.546 173.957 174.700 -0.328 0.000 1.000 97 T CA -0.498 61.477 62.100 -0.209 0.000 0.989 97 T CB 1.125 69.838 68.868 -0.257 0.000 1.005 97 T HN 0.328 nan 8.240 nan 0.000 0.442 98 I N 3.518 123.802 120.570 -0.478 0.000 2.468 98 I HA 0.399 4.567 4.170 -0.003 0.000 0.284 98 I C -1.123 174.613 176.117 -0.636 0.000 1.038 98 I CA -0.708 60.198 61.300 -0.656 0.000 1.083 98 I CB 1.264 38.863 38.000 -0.668 0.000 1.223 98 I HN 0.540 nan 8.210 nan 0.000 0.443 99 F N 5.573 125.243 119.950 -0.467 0.000 2.405 99 F HA 0.396 4.921 4.527 -0.002 0.000 0.355 99 F C 0.104 175.589 175.800 -0.526 0.000 1.121 99 F CA -0.441 57.351 58.000 -0.347 0.000 1.112 99 F CB 0.702 39.579 39.000 -0.205 0.000 1.126 99 F HN 0.233 nan 8.300 nan 0.000 0.481 100 F N 4.262 124.187 119.950 -0.042 0.000 2.466 100 F HA 0.161 4.686 4.527 -0.003 0.000 0.363 100 F C 1.465 177.257 175.800 -0.013 0.000 1.109 100 F CA -0.371 57.608 58.000 -0.036 0.000 1.161 100 F CB 0.634 39.609 39.000 -0.041 0.000 1.117 100 F HN 0.468 nan 8.300 nan 0.000 0.539 101 K N 1.976 122.405 120.400 0.049 0.000 2.032 101 K HA -0.303 4.015 4.320 -0.003 0.000 0.225 101 K C 0.521 177.139 176.600 0.030 0.000 0.881 101 K CA 2.455 58.757 56.287 0.024 0.000 1.002 101 K CB -0.451 32.067 32.500 0.030 0.000 0.748 101 K HN 0.558 nan 8.250 nan 0.000 0.569 102 D N 0.645 121.076 120.400 0.051 0.000 2.895 102 D HA 0.183 4.822 4.640 -0.003 0.000 0.258 102 D C -0.350 175.965 176.300 0.024 0.000 1.311 102 D CA 0.016 54.031 54.000 0.025 0.000 0.843 102 D CB 0.179 40.991 40.800 0.020 0.000 1.055 102 D HN 0.263 nan 8.370 nan 0.000 0.486 103 D N -1.463 118.953 120.400 0.027 0.000 3.344 103 D HA 0.337 4.975 4.640 -0.003 0.000 0.308 103 D C 0.456 176.640 176.300 -0.192 0.000 1.356 103 D CA -0.506 53.473 54.000 -0.036 0.000 0.998 103 D CB 0.874 41.713 40.800 0.065 0.000 1.370 103 D HN 0.100 nan 8.370 nan 0.000 0.610 104 G N -0.256 108.169 108.800 -0.626 0.000 2.611 104 G HA2 0.415 4.374 3.960 -0.003 0.000 0.273 104 G HA3 0.415 4.374 3.960 -0.003 0.000 0.273 104 G C -0.122 174.362 174.900 -0.693 0.000 1.305 104 G CA -0.231 44.114 45.100 -1.258 0.000 1.010 104 G HN 0.628 nan 8.290 nan 0.000 0.509 105 N N -2.394 115.982 118.700 -0.541 0.000 2.455 105 N HA 0.369 5.107 4.740 -0.003 0.000 0.278 105 N C -2.014 173.572 175.510 0.126 0.000 1.291 105 N CA -0.692 52.255 53.050 -0.172 0.000 0.780 105 N CB 1.882 40.134 38.487 -0.393 0.000 1.520 105 N HN 0.309 nan 8.380 nan 0.000 0.486 106 Y N -0.103 120.236 120.300 0.065 0.000 2.393 106 Y HA 0.442 4.991 4.550 -0.002 0.000 0.341 106 Y C -0.162 175.696 175.900 -0.070 0.000 0.988 106 Y CA -0.977 57.183 58.100 0.099 0.000 1.078 106 Y CB 1.807 40.378 38.460 0.184 0.000 1.203 106 Y HN 0.533 nan 8.280 nan 0.000 0.453 107 K N 1.833 122.306 120.400 0.122 0.000 2.307 107 K HA 0.595 4.914 4.320 -0.003 0.000 0.263 107 K C -0.723 175.891 176.600 0.024 0.000 0.973 107 K CA -0.375 55.926 56.287 0.023 0.000 0.846 107 K CB 0.913 33.410 32.500 -0.005 0.000 1.100 107 K HN 0.776 nan 8.250 nan 0.000 0.438 108 T N 0.568 115.136 114.554 0.024 0.000 2.907 108 T HA 0.535 4.883 4.350 -0.003 0.000 0.292 108 T C -0.808 173.920 174.700 0.045 0.000 1.043 108 T CA -1.028 61.085 62.100 0.023 0.000 1.003 108 T CB 1.572 70.453 68.868 0.022 0.000 1.084 108 T HN 0.501 nan 8.240 nan 0.000 0.483 109 R N 1.150 121.678 120.500 0.046 0.000 2.502 109 R HA 0.682 5.021 4.340 -0.003 0.000 0.298 109 R C -1.578 174.772 176.300 0.083 0.000 1.018 109 R CA -0.596 55.545 56.100 0.068 0.000 0.899 109 R CB 1.540 31.872 30.300 0.054 0.000 1.181 109 R HN 1.004 nan 8.270 nan 0.000 0.444 110 A N 3.411 126.303 122.820 0.121 0.000 2.386 110 A HA 0.450 4.768 4.320 -0.003 0.000 0.311 110 A C -1.084 176.584 177.584 0.141 0.000 1.068 110 A CA -0.655 51.462 52.037 0.133 0.000 0.743 110 A CB 1.815 20.910 19.000 0.160 0.000 1.258 110 A HN 0.726 nan 8.150 nan 0.000 0.429 111 E N 1.774 122.034 120.200 0.100 0.000 2.101 111 E HA 0.442 4.791 4.350 -0.003 0.000 0.260 111 E C -1.290 175.309 176.600 -0.002 0.000 0.897 111 E CA -0.304 56.133 56.400 0.063 0.000 0.744 111 E CB 1.471 31.202 29.700 0.052 0.000 1.140 111 E HN 0.445 nan 8.360 nan 0.000 0.419 112 V N 5.350 125.192 119.914 -0.119 0.000 2.383 112 V HA 0.430 4.549 4.120 -0.003 0.000 0.275 112 V C 0.054 175.946 176.094 -0.338 0.000 1.036 112 V CA -0.336 61.793 62.300 -0.285 0.000 0.889 112 V CB 0.699 32.262 31.823 -0.433 0.000 0.985 112 V HN 0.598 nan 8.190 nan 0.000 0.459 113 K N 3.720 124.001 120.400 -0.198 0.000 2.660 113 K HA 0.456 4.775 4.320 -0.003 0.000 0.285 113 K C -1.668 174.888 176.600 -0.074 0.000 0.997 113 K CA -0.871 55.344 56.287 -0.119 0.000 0.861 113 K CB 1.162 33.642 32.500 -0.034 0.000 1.469 113 K HN 0.232 nan 8.250 nan 0.000 0.395 114 F N 1.452 121.379 119.950 -0.038 0.000 2.429 114 F HA 0.219 4.745 4.527 -0.003 0.000 0.348 114 F C 0.591 176.377 175.800 -0.024 0.000 1.109 114 F CA 0.157 58.135 58.000 -0.037 0.000 1.232 114 F CB 0.918 39.873 39.000 -0.074 0.000 1.157 114 F HN 0.310 nan 8.300 nan 0.000 0.564 115 E N 2.681 123.008 120.200 0.211 0.000 2.255 115 E HA 0.380 4.729 4.350 -0.003 0.000 0.245 115 E C 0.617 177.281 176.600 0.107 0.000 0.909 115 E CA -0.013 56.457 56.400 0.117 0.000 0.747 115 E CB 1.089 30.831 29.700 0.072 0.000 1.215 115 E HN 0.827 nan 8.360 nan 0.000 0.424 116 G N 4.221 113.066 108.800 0.074 0.000 2.527 116 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.268 116 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.268 116 G C 0.475 175.406 174.900 0.052 0.000 1.175 116 G CA 0.200 45.320 45.100 0.034 0.000 0.962 116 G HN 0.482 nan 8.290 nan 0.000 0.560 117 D N 1.332 121.766 120.400 0.056 0.000 2.349 117 D HA 0.234 4.872 4.640 -0.003 0.000 0.224 117 D C 1.173 177.616 176.300 0.239 0.000 1.029 117 D CA 1.268 55.318 54.000 0.084 0.000 0.879 117 D CB 0.006 40.818 40.800 0.019 0.000 0.906 117 D HN 0.389 nan 8.370 nan 0.000 0.528 118 T N 1.223 115.911 114.554 0.223 0.000 2.829 118 T HA 0.246 4.594 4.350 -0.003 0.000 0.282 118 T C -0.050 174.714 174.700 0.106 0.000 0.990 118 T CA -0.672 61.526 62.100 0.165 0.000 1.028 118 T CB 2.015 70.930 68.868 0.077 0.000 0.951 118 T HN -0.118 nan 8.240 nan 0.000 0.460 119 L N 5.240 126.429 121.223 -0.057 0.000 2.261 119 L HA 0.483 4.822 4.340 -0.003 0.000 0.289 119 L C -0.760 176.065 176.870 -0.074 0.000 1.059 119 L CA -0.184 54.472 54.840 -0.306 0.000 0.816 119 L CB 0.235 42.022 42.059 -0.453 0.000 1.191 119 L HN 0.414 nan 8.230 nan 0.000 0.431 120 V N 5.294 125.163 119.914 -0.076 0.000 2.630 120 V HA 0.514 4.633 4.120 -0.003 0.000 0.305 120 V C -0.127 175.969 176.094 0.004 0.000 1.046 120 V CA -0.839 61.460 62.300 -0.003 0.000 0.934 120 V CB 2.019 33.850 31.823 0.014 0.000 1.003 120 V HN 0.834 nan 8.190 nan 0.000 0.451 121 N N 2.663 121.401 118.700 0.063 0.000 2.549 121 N HA 0.322 5.060 4.740 -0.003 0.000 0.290 121 N C -1.073 174.510 175.510 0.121 0.000 1.122 121 N CA -0.561 52.546 53.050 0.095 0.000 0.885 121 N CB 1.699 40.280 38.487 0.156 0.000 1.455 121 N HN 0.713 nan 8.380 nan 0.000 0.521 122 R N 3.769 124.327 120.500 0.097 0.000 2.338 122 R HA 0.673 5.012 4.340 -0.003 0.000 0.317 122 R C -0.949 175.409 176.300 0.097 0.000 0.968 122 R CA -0.427 55.730 56.100 0.094 0.000 0.849 122 R CB 0.554 30.893 30.300 0.065 0.000 1.128 122 R HN 0.578 nan 8.270 nan 0.000 0.448 123 I N 1.930 122.560 120.570 0.101 0.000 2.865 123 I HA 0.346 4.514 4.170 -0.003 0.000 0.302 123 I C -0.653 175.484 176.117 0.034 0.000 1.140 123 I CA -0.696 60.650 61.300 0.077 0.000 1.021 123 I CB 2.525 40.580 38.000 0.091 0.000 1.233 123 I HN 0.476 nan 8.210 nan 0.000 0.427 124 E N 4.173 124.377 120.200 0.006 0.000 2.266 124 E HA 0.731 5.080 4.350 -0.003 0.000 0.268 124 E C -1.602 174.962 176.600 -0.060 0.000 0.879 124 E CA -0.971 55.407 56.400 -0.037 0.000 0.762 124 E CB 3.276 32.962 29.700 -0.023 0.000 1.199 124 E HN 0.415 nan 8.360 nan 0.000 0.422 125 L N 0.890 122.041 121.223 -0.120 0.000 2.445 125 L HA 0.566 4.904 4.340 -0.003 0.000 0.262 125 L C -1.634 175.155 176.870 -0.134 0.000 0.974 125 L CA -0.567 54.197 54.840 -0.127 0.000 0.822 125 L CB 1.964 43.904 42.059 -0.197 0.000 1.339 125 L HN 0.386 nan 8.230 nan 0.000 0.409 126 K N 2.593 122.962 120.400 -0.052 0.000 2.358 126 K HA 0.824 5.142 4.320 -0.003 0.000 0.260 126 K C -0.516 176.160 176.600 0.127 0.000 0.956 126 K CA -0.289 56.001 56.287 0.004 0.000 0.834 126 K CB 1.681 34.190 32.500 0.016 0.000 1.102 126 K HN 0.976 nan 8.250 nan 0.000 0.431 127 G N 4.764 113.677 108.800 0.188 0.000 2.372 127 G HA2 0.650 4.609 3.960 -0.003 0.000 0.323 127 G HA3 0.650 4.609 3.960 -0.003 0.000 0.323 127 G C -0.694 174.482 174.900 0.461 0.000 1.152 127 G CA -0.732 44.664 45.100 0.493 0.000 0.906 127 G HN 0.746 nan 8.290 nan 0.000 0.460 128 I N -1.626 119.236 120.570 0.487 0.000 3.195 128 I HA 0.643 4.811 4.170 -0.003 0.000 0.313 128 I C -0.605 175.481 176.117 -0.050 0.000 1.237 128 I CA -1.077 60.359 61.300 0.227 0.000 0.963 128 I CB 2.580 40.632 38.000 0.088 0.000 1.278 128 I HN 0.434 nan 8.210 nan 0.000 0.460 129 D N 0.852 121.240 120.400 -0.020 0.000 2.945 129 D HA -0.201 4.437 4.640 -0.003 0.000 0.225 129 D C -0.681 175.465 176.300 -0.257 0.000 1.158 129 D CA 1.262 55.178 54.000 -0.140 0.000 0.805 129 D CB -1.314 39.374 40.800 -0.187 0.000 1.098 129 D HN 0.426 nan 8.370 nan 0.000 0.426 130 F N 0.351 120.307 119.950 0.009 0.000 2.371 130 F HA 0.362 4.888 4.527 -0.002 0.000 0.329 130 F C 1.395 177.182 175.800 -0.021 0.000 1.107 130 F CA -0.434 57.551 58.000 -0.024 0.000 1.137 130 F CB 0.771 39.739 39.000 -0.053 0.000 1.214 130 F HN -0.431 nan 8.300 nan 0.000 0.536 131 K N 1.904 122.401 120.400 0.161 0.000 2.205 131 K HA 0.119 4.437 4.320 -0.003 0.000 0.279 131 K C 0.917 177.563 176.600 0.076 0.000 1.027 131 K CA -0.346 55.991 56.287 0.084 0.000 0.932 131 K CB 0.737 33.266 32.500 0.048 0.000 1.032 131 K HN 0.570 nan 8.250 nan 0.000 0.466 132 E N 2.035 122.265 120.200 0.049 0.000 2.285 132 E HA -0.151 4.198 4.350 -0.003 0.000 0.194 132 E C -0.129 176.472 176.600 0.002 0.000 0.997 132 E CA 0.976 57.390 56.400 0.024 0.000 0.845 132 E CB 0.136 29.856 29.700 0.033 0.000 0.782 132 E HN 0.650 nan 8.360 nan 0.000 0.491 133 D N 1.509 121.914 120.400 0.009 0.000 2.366 133 D HA 0.074 4.713 4.640 -0.003 0.000 0.205 133 D C 1.288 177.584 176.300 -0.008 0.000 1.022 133 D CA 0.375 54.376 54.000 0.001 0.000 0.868 133 D CB -0.680 40.126 40.800 0.009 0.000 0.953 133 D HN 0.122 nan 8.370 nan 0.000 0.514 134 G N 0.885 109.683 108.800 -0.003 0.000 2.714 134 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.278 134 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.278 134 G C 0.992 175.870 174.900 -0.037 0.000 1.288 134 G CA -0.262 44.836 45.100 -0.003 0.000 1.027 134 G HN 0.013 nan 8.290 nan 0.000 0.607 135 N N -0.634 118.047 118.700 -0.031 0.000 2.166 135 N HA -0.104 4.634 4.740 -0.003 0.000 0.186 135 N C 2.222 177.641 175.510 -0.152 0.000 1.019 135 N CA 1.085 54.101 53.050 -0.057 0.000 0.856 135 N CB -0.157 38.323 38.487 -0.010 0.000 0.993 135 N HN 0.510 nan 8.380 nan 0.000 0.426 136 I N 1.060 121.501 120.570 -0.215 0.000 2.186 136 I HA -0.183 3.985 4.170 -0.003 0.000 0.228 136 I C 2.227 178.026 176.117 -0.530 0.000 1.062 136 I CA 0.653 61.709 61.300 -0.405 0.000 1.347 136 I CB -0.523 37.154 38.000 -0.539 0.000 1.122 136 I HN -0.057 nan 8.210 nan 0.000 0.402 137 L N 0.623 121.575 121.223 -0.451 0.000 2.189 137 L HA -0.170 4.168 4.340 -0.003 0.000 0.214 137 L C 1.931 178.538 176.870 -0.438 0.000 1.097 137 L CA 1.341 55.901 54.840 -0.466 0.000 0.764 137 L CB -0.823 41.087 42.059 -0.249 0.000 0.900 137 L HN 0.455 nan 8.230 nan 0.000 0.436 138 G N -2.525 106.111 108.800 -0.273 0.000 3.518 138 G HA2 0.043 4.002 3.960 -0.003 0.000 0.273 138 G HA3 0.043 4.002 3.960 -0.003 0.000 0.273 138 G C 0.012 174.882 174.900 -0.050 0.000 1.199 138 G CA -0.387 44.647 45.100 -0.109 0.000 0.899 138 G HN 0.553 nan 8.290 nan 0.000 0.533 139 H N 0.631 119.636 119.070 -0.108 0.000 2.385 139 H HA -0.118 4.437 4.556 -0.002 0.000 0.319 139 H C 0.405 175.702 175.328 -0.051 0.000 0.985 139 H CA 1.110 57.102 56.048 -0.093 0.000 1.067 139 H CB -0.643 29.060 29.762 -0.097 0.000 1.610 139 H HN 0.477 nan 8.280 nan 0.000 0.361 140 K N 0.782 121.185 120.400 0.006 0.000 2.373 140 K HA 0.260 4.578 4.320 -0.003 0.000 0.202 140 K C 0.926 177.542 176.600 0.027 0.000 1.025 140 K CA -0.053 56.246 56.287 0.020 0.000 1.115 140 K CB 1.196 33.702 32.500 0.009 0.000 0.858 140 K HN 0.296 nan 8.250 nan 0.000 0.525 141 L N 2.125 123.363 121.223 0.024 0.000 2.334 141 L HA 0.262 4.601 4.340 -0.003 0.000 0.277 141 L C 0.234 177.156 176.870 0.086 0.000 1.075 141 L CA -0.684 54.178 54.840 0.038 0.000 0.804 141 L CB 0.789 42.837 42.059 -0.017 0.000 1.174 141 L HN 0.024 nan 8.230 nan 0.000 0.438 142 E N 0.985 121.240 120.200 0.092 0.000 2.343 142 E HA 0.038 4.386 4.350 -0.003 0.000 0.269 142 E C -0.950 175.763 176.600 0.189 0.000 1.047 142 E CA -0.559 55.917 56.400 0.127 0.000 0.874 142 E CB 0.727 30.484 29.700 0.095 0.000 1.033 142 E HN 0.357 nan 8.360 nan 0.000 0.409 143 Y N 4.570 124.912 120.300 0.069 0.000 2.734 143 Y HA 0.034 4.583 4.550 -0.003 0.000 0.353 143 Y C -0.677 175.286 175.900 0.106 0.000 1.244 143 Y CA -0.387 57.767 58.100 0.091 0.000 1.950 143 Y CB -1.058 37.439 38.460 0.061 0.000 2.028 143 Y HN 0.520 nan 8.280 nan 0.000 0.421 144 N N 0.397 119.106 118.700 0.017 0.000 3.243 144 N HA 0.342 5.080 4.740 -0.003 0.000 0.280 144 N C -2.339 173.247 175.510 0.126 0.000 1.545 144 N CA -0.914 52.148 53.050 0.021 0.000 0.854 144 N CB 1.275 39.792 38.487 0.050 0.000 1.612 144 N HN 0.075 nan 8.380 nan 0.000 0.577 145 Y N -0.500 119.802 120.300 0.003 0.000 2.399 145 Y HA 0.398 4.947 4.550 -0.002 0.000 0.327 145 Y C -1.030 174.890 175.900 0.034 0.000 1.111 145 Y CA -0.722 57.402 58.100 0.040 0.000 1.047 145 Y CB 1.573 40.049 38.460 0.027 0.000 1.259 145 Y HN 0.498 nan 8.280 nan 0.000 0.434 146 N N 1.492 120.149 118.700 -0.072 0.000 2.445 146 N HA 0.228 4.967 4.740 -0.003 0.000 0.264 146 N C -0.406 175.174 175.510 0.116 0.000 1.227 146 N CA -0.238 52.819 53.050 0.011 0.000 0.963 146 N CB 1.582 40.030 38.487 -0.065 0.000 1.188 146 N HN 0.533 nan 8.380 nan 0.000 0.491 147 S N -0.131 115.615 115.700 0.077 0.000 2.610 147 S HA 0.436 4.904 4.470 -0.003 0.000 0.273 147 S C -0.360 174.259 174.600 0.032 0.000 1.274 147 S CA -0.219 58.033 58.200 0.087 0.000 1.023 147 S CB 0.902 64.139 63.200 0.062 0.000 0.962 147 S HN 0.605 nan 8.310 nan 0.000 0.523 148 Q N 1.851 121.664 119.800 0.022 0.000 2.702 148 Q HA 0.394 4.733 4.340 -0.003 0.000 0.289 148 Q C -2.096 173.825 176.000 -0.132 0.000 0.923 148 Q CA -0.596 55.169 55.803 -0.063 0.000 0.787 148 Q CB 0.803 29.489 28.738 -0.086 0.000 1.476 148 Q HN 0.836 nan 8.270 nan 0.000 0.402 149 N N -0.065 118.470 118.700 -0.276 0.000 2.456 149 N HA 0.709 5.447 4.740 -0.003 0.000 0.296 149 N C -1.514 173.505 175.510 -0.819 0.000 1.102 149 N CA -0.730 51.985 53.050 -0.559 0.000 0.924 149 N CB 2.242 40.202 38.487 -0.879 0.000 1.186 149 N HN 0.256 nan 8.380 nan 0.000 0.492 150 V N 2.354 121.762 119.914 -0.843 0.000 2.483 150 V HA 0.284 4.402 4.120 -0.003 0.000 0.297 150 V C -1.356 174.414 176.094 -0.540 0.000 1.027 150 V CA -0.738 61.140 62.300 -0.704 0.000 0.855 150 V CB 0.392 31.848 31.823 -0.612 0.000 0.995 150 V HN 0.575 nan 8.190 nan 0.000 0.424 151 Y N 5.306 125.655 120.300 0.081 0.000 2.383 151 Y HA 0.640 5.188 4.550 -0.002 0.000 0.344 151 Y C 0.031 175.948 175.900 0.029 0.000 0.986 151 Y CA -1.395 56.776 58.100 0.118 0.000 1.175 151 Y CB 0.121 38.687 38.460 0.178 0.000 1.152 151 Y HN 0.412 nan 8.280 nan 0.000 0.511 152 I N 5.531 126.073 120.570 -0.047 0.000 2.396 152 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 152 I C 0.127 176.175 176.117 -0.115 0.000 0.999 152 I CA -0.536 60.682 61.300 -0.138 0.000 1.310 152 I CB 0.971 38.752 38.000 -0.365 0.000 1.404 152 I HN 0.683 nan 8.210 nan 0.000 0.496 153 M N 5.113 124.683 119.600 -0.049 0.000 2.484 153 M HA 0.839 5.317 4.480 -0.003 0.000 0.289 153 M C -1.303 174.953 176.300 -0.073 0.000 1.206 153 M CA -0.750 54.526 55.300 -0.040 0.000 0.892 153 M CB 2.111 34.709 32.600 -0.003 0.000 1.712 153 M HN 0.612 nan 8.290 nan 0.000 0.462 154 A N 1.598 124.380 122.820 -0.065 0.000 2.366 154 A HA 0.421 4.739 4.320 -0.003 0.000 0.250 154 A C -0.555 176.977 177.584 -0.088 0.000 1.099 154 A CA 0.108 52.086 52.037 -0.098 0.000 0.794 154 A CB 0.119 19.081 19.000 -0.063 0.000 1.056 154 A HN 0.844 nan 8.150 nan 0.000 0.499 155 D N -0.328 120.005 120.400 -0.111 0.000 2.429 155 D HA 0.150 4.788 4.640 -0.003 0.000 0.255 155 D C 0.053 176.314 176.300 -0.065 0.000 1.257 155 D CA -0.331 53.621 54.000 -0.079 0.000 0.890 155 D CB 0.384 41.130 40.800 -0.090 0.000 1.267 155 D HN 0.438 nan 8.370 nan 0.000 0.521 156 K N 1.450 121.827 120.400 -0.038 0.000 2.591 156 K HA 0.021 4.339 4.320 -0.003 0.000 0.197 156 K C 0.892 177.486 176.600 -0.010 0.000 1.026 156 K CA 0.385 56.661 56.287 -0.020 0.000 1.127 156 K CB 0.486 32.981 32.500 -0.008 0.000 0.871 156 K HN 0.428 nan 8.250 nan 0.000 0.507 157 Q N -0.644 119.148 119.800 -0.013 0.000 2.514 157 Q HA 0.044 4.382 4.340 -0.003 0.000 0.208 157 Q C 1.323 177.322 176.000 -0.002 0.000 0.938 157 Q CA 0.598 56.398 55.803 -0.005 0.000 0.892 157 Q CB 0.331 29.066 28.738 -0.006 0.000 1.050 157 Q HN -0.114 nan 8.270 nan 0.000 0.595 158 K N 0.986 121.379 120.400 -0.011 0.000 2.442 158 K HA -0.037 4.282 4.320 -0.003 0.000 0.198 158 K C -0.173 176.426 176.600 -0.003 0.000 1.042 158 K CA 0.539 56.822 56.287 -0.006 0.000 0.958 158 K CB -0.128 32.360 32.500 -0.021 0.000 0.766 158 K HN 0.221 nan 8.250 nan 0.000 0.474 159 N N -1.140 117.552 118.700 -0.013 0.000 2.725 159 N HA -0.197 4.542 4.740 -0.003 0.000 0.251 159 N C -0.327 175.175 175.510 -0.012 0.000 1.031 159 N CA 0.999 54.052 53.050 0.005 0.000 0.720 159 N CB -1.060 37.454 38.487 0.045 0.000 0.930 159 N HN 0.374 nan 8.380 nan 0.000 0.543 160 G N -1.084 107.621 108.800 -0.158 0.000 2.827 160 G HA2 0.650 4.609 3.960 -0.003 0.000 0.202 160 G HA3 0.650 4.609 3.960 -0.003 0.000 0.202 160 G C -0.801 173.749 174.900 -0.583 0.000 1.185 160 G CA -0.198 44.624 45.100 -0.465 0.000 0.920 160 G HN 0.695 nan 8.290 nan 0.000 0.550 161 I N -2.631 117.544 120.570 -0.658 0.000 3.174 161 I HA 0.789 4.958 4.170 -0.003 0.000 0.313 161 I C -1.093 174.890 176.117 -0.223 0.000 1.155 161 I CA -1.183 59.852 61.300 -0.442 0.000 0.977 161 I CB 2.520 40.157 38.000 -0.606 0.000 1.248 161 I HN 0.294 nan 8.210 nan 0.000 0.453 162 K N 2.122 122.451 120.400 -0.119 0.000 2.316 162 K HA 0.832 5.150 4.320 -0.003 0.000 0.251 162 K C -1.590 175.038 176.600 0.047 0.000 0.934 162 K CA -0.970 55.309 56.287 -0.012 0.000 0.802 162 K CB 2.951 35.458 32.500 0.012 0.000 1.171 162 K HN 0.501 nan 8.250 nan 0.000 0.426 163 V N 1.434 121.422 119.914 0.123 0.000 2.760 163 V HA 0.382 4.500 4.120 -0.003 0.000 0.309 163 V C -1.069 175.169 176.094 0.239 0.000 1.077 163 V CA -0.978 61.449 62.300 0.212 0.000 0.910 163 V CB 1.903 33.888 31.823 0.269 0.000 1.008 163 V HN 0.777 nan 8.190 nan 0.000 0.424 164 N N 3.675 122.545 118.700 0.284 0.000 2.430 164 N HA 0.797 5.535 4.740 -0.003 0.000 0.290 164 N C -1.211 174.474 175.510 0.292 0.000 1.063 164 N CA -0.501 52.649 53.050 0.167 0.000 0.883 164 N CB 1.949 40.558 38.487 0.204 0.000 1.465 164 N HN 0.707 nan 8.380 nan 0.000 0.493 165 F N 0.533 120.456 119.950 -0.046 0.000 2.770 165 F HA 0.558 5.084 4.527 -0.003 0.000 0.313 165 F C -1.816 173.930 175.800 -0.090 0.000 1.154 165 F CA -1.103 56.876 58.000 -0.037 0.000 0.923 165 F CB 0.965 39.953 39.000 -0.020 0.000 1.301 165 F HN 0.345 nan 8.300 nan 0.000 0.449 166 K N 2.524 122.979 120.400 0.091 0.000 2.426 166 K HA 0.716 5.034 4.320 -0.003 0.000 0.251 166 K C -2.093 174.565 176.600 0.098 0.000 0.941 166 K CA -0.769 55.532 56.287 0.025 0.000 0.808 166 K CB 2.610 35.073 32.500 -0.062 0.000 1.265 166 K HN 0.647 nan 8.250 nan 0.000 0.432 167 I N 2.753 123.315 120.570 -0.014 0.000 2.412 167 I HA 0.339 4.507 4.170 -0.003 0.000 0.296 167 I C -0.167 175.763 176.117 -0.311 0.000 0.987 167 I CA -0.979 60.218 61.300 -0.171 0.000 1.180 167 I CB 1.578 39.425 38.000 -0.254 0.000 1.340 167 I HN 0.652 nan 8.210 nan 0.000 0.455 168 R N 5.404 125.731 120.500 -0.289 0.000 2.255 168 R HA 0.435 4.773 4.340 -0.003 0.000 0.326 168 R C -0.759 175.365 176.300 -0.293 0.000 0.986 168 R CA -0.599 55.362 56.100 -0.231 0.000 0.847 168 R CB 0.967 31.198 30.300 -0.115 0.000 1.111 168 R HN 0.403 nan 8.270 nan 0.000 0.452 169 H N 2.171 121.204 119.070 -0.062 0.000 2.519 169 H HA 0.189 4.743 4.556 -0.002 0.000 0.316 169 H C -0.329 174.974 175.328 -0.042 0.000 1.065 169 H CA -0.761 55.234 56.048 -0.088 0.000 1.264 169 H CB 0.962 30.730 29.762 0.010 0.000 1.413 169 H HN 0.601 nan 8.280 nan 0.000 0.465 170 N N 3.422 122.160 118.700 0.062 0.000 2.518 170 N HA 0.215 4.954 4.740 -0.003 0.000 0.266 170 N C -0.199 175.347 175.510 0.061 0.000 1.196 170 N CA -0.205 52.873 53.050 0.047 0.000 0.947 170 N CB 1.290 39.791 38.487 0.024 0.000 1.098 170 N HN 0.376 nan 8.380 nan 0.000 0.450 171 I N 1.003 121.603 120.570 0.050 0.000 2.493 171 I HA 0.050 4.218 4.170 -0.003 0.000 0.298 171 I C 1.732 177.871 176.117 0.036 0.000 0.998 171 I CA -0.614 60.712 61.300 0.044 0.000 1.137 171 I CB 1.748 39.772 38.000 0.040 0.000 1.310 171 I HN 0.675 nan 8.210 nan 0.000 0.445 172 E N 3.160 123.382 120.200 0.036 0.000 2.049 172 E HA -0.263 4.085 4.350 -0.003 0.000 0.198 172 E C 0.449 177.064 176.600 0.025 0.000 1.007 172 E CA 1.326 57.745 56.400 0.032 0.000 0.809 172 E CB -0.431 29.288 29.700 0.030 0.000 0.749 172 E HN 0.738 nan 8.360 nan 0.000 0.450 173 D N 1.534 121.948 120.400 0.024 0.000 2.540 173 D HA 0.028 4.667 4.640 -0.003 0.000 0.237 173 D C 1.191 177.503 176.300 0.020 0.000 1.181 173 D CA 0.545 54.556 54.000 0.020 0.000 1.119 173 D CB -0.162 40.649 40.800 0.018 0.000 1.119 173 D HN 0.305 nan 8.370 nan 0.000 0.498 174 G N 2.441 111.253 108.800 0.019 0.000 5.702 174 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.226 174 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.226 174 G C 0.783 175.693 174.900 0.017 0.000 0.994 174 G CA 1.291 46.401 45.100 0.017 0.000 0.490 174 G HN 0.697 nan 8.290 nan 0.000 0.943 175 S N -1.919 113.793 115.700 0.019 0.000 2.641 175 S HA 0.583 5.051 4.470 -0.003 0.000 0.261 175 S C 0.018 174.633 174.600 0.026 0.000 1.257 175 S CA -0.146 58.066 58.200 0.019 0.000 0.983 175 S CB 1.421 64.634 63.200 0.022 0.000 0.990 175 S HN 0.418 nan 8.310 nan 0.000 0.572 176 V N 1.664 121.594 119.914 0.027 0.000 2.962 176 V HA 0.480 4.599 4.120 -0.003 0.000 0.313 176 V C -1.006 175.121 176.094 0.055 0.000 1.099 176 V CA -0.728 61.594 62.300 0.036 0.000 0.971 176 V CB 2.049 33.879 31.823 0.011 0.000 1.028 176 V HN 0.898 nan 8.190 nan 0.000 0.430 177 Q N 3.006 122.866 119.800 0.100 0.000 2.400 177 Q HA 0.465 4.804 4.340 -0.003 0.000 0.255 177 Q C -1.070 175.012 176.000 0.136 0.000 1.008 177 Q CA -0.028 55.868 55.803 0.155 0.000 0.841 177 Q CB 1.147 30.030 28.738 0.242 0.000 1.220 177 Q HN 0.723 nan 8.270 nan 0.000 0.474 178 L N 2.816 124.078 121.223 0.066 0.000 2.453 178 L HA 0.532 4.870 4.340 -0.003 0.000 0.272 178 L C -0.619 176.220 176.870 -0.052 0.000 1.182 178 L CA -0.156 54.674 54.840 -0.017 0.000 0.858 178 L CB 0.637 42.673 42.059 -0.038 0.000 1.120 178 L HN 0.864 nan 8.230 nan 0.000 0.474 179 A N 4.786 127.499 122.820 -0.178 0.000 2.466 179 A HA 0.321 4.639 4.320 -0.003 0.000 0.291 179 A C -0.862 176.573 177.584 -0.249 0.000 1.234 179 A CA -0.706 51.081 52.037 -0.417 0.000 0.752 179 A CB 0.524 19.262 19.000 -0.437 0.000 1.153 179 A HN 0.673 nan 8.150 nan 0.000 0.458 180 D N 1.701 121.887 120.400 -0.356 0.000 2.280 180 D HA 0.339 4.977 4.640 -0.003 0.000 0.243 180 D C -0.714 175.221 176.300 -0.608 0.000 1.129 180 D CA 0.369 54.172 54.000 -0.328 0.000 0.848 180 D CB 0.790 41.438 40.800 -0.253 0.000 1.107 180 D HN 0.613 nan 8.370 nan 0.000 0.471 181 H N 1.740 120.279 119.070 -0.885 0.000 2.458 181 H HA 0.343 4.897 4.556 -0.003 0.000 0.330 181 H C -0.844 173.886 175.328 -0.998 0.000 1.111 181 H CA -0.259 55.223 56.048 -0.943 0.000 1.245 181 H CB 0.792 29.557 29.762 -1.662 0.000 1.456 181 H HN 0.304 nan 8.280 nan 0.000 0.488 182 Y N 1.065 121.287 120.300 -0.130 0.000 2.327 182 Y HA 0.304 4.853 4.550 -0.003 0.000 0.325 182 Y C -0.118 175.780 175.900 -0.003 0.000 0.999 182 Y CA -0.735 57.346 58.100 -0.032 0.000 1.195 182 Y CB 1.572 40.054 38.460 0.037 0.000 1.132 182 Y HN 0.539 nan 8.280 nan 0.000 0.455 183 Q N 2.585 122.490 119.800 0.176 0.000 2.413 183 Q HA 0.685 5.024 4.340 -0.003 0.000 0.276 183 Q C -1.703 174.373 176.000 0.127 0.000 1.099 183 Q CA -1.094 54.801 55.803 0.153 0.000 0.814 183 Q CB 2.622 31.477 28.738 0.195 0.000 1.379 183 Q HN 0.669 nan 8.270 nan 0.000 0.436 184 Q N 2.002 121.864 119.800 0.103 0.000 2.313 184 Q HA 0.424 4.763 4.340 -0.003 0.000 0.260 184 Q C -2.143 173.892 176.000 0.058 0.000 0.972 184 Q CA -0.326 55.508 55.803 0.052 0.000 0.886 184 Q CB 1.690 30.454 28.738 0.044 0.000 1.373 184 Q HN 0.708 nan 8.270 nan 0.000 0.416 185 N N 1.195 119.886 118.700 -0.015 0.000 2.370 185 N HA 0.821 5.560 4.740 -0.003 0.000 0.303 185 N C -1.502 174.013 175.510 0.008 0.000 1.103 185 N CA -0.487 52.569 53.050 0.010 0.000 0.848 185 N CB 2.299 40.715 38.487 -0.119 0.000 1.235 185 N HN 0.568 nan 8.380 nan 0.000 0.496 186 T N -0.389 114.286 114.554 0.201 0.000 2.932 186 T HA 0.504 4.852 4.350 -0.003 0.000 0.318 186 T C -3.126 171.794 174.700 0.367 0.000 1.265 186 T CA -2.015 60.228 62.100 0.239 0.000 1.036 186 T CB 1.517 70.465 68.868 0.133 0.000 1.209 186 T HN 0.160 nan 8.240 nan 0.000 0.484 187 P HA 0.343 nan 4.420 nan 0.000 0.276 187 P C 0.790 178.201 177.300 0.185 0.000 1.243 187 P CA -0.233 63.036 63.100 0.281 0.000 0.768 187 P CB 0.538 32.371 31.700 0.222 0.000 0.856 188 I N 2.079 122.746 120.570 0.163 0.000 2.394 188 I HA -0.066 4.102 4.170 -0.003 0.000 0.251 188 I C 1.733 177.900 176.117 0.082 0.000 1.136 188 I CA 1.292 62.657 61.300 0.109 0.000 1.425 188 I CB -0.478 37.570 38.000 0.081 0.000 1.079 188 I HN 0.438 nan 8.210 nan 0.000 0.425 189 G N -0.409 108.438 108.800 0.078 0.000 2.621 189 G HA2 0.054 4.012 3.960 -0.003 0.000 0.271 189 G HA3 0.054 4.012 3.960 -0.003 0.000 0.271 189 G C -0.020 174.914 174.900 0.057 0.000 1.236 189 G CA -0.209 44.925 45.100 0.058 0.000 0.958 189 G HN 0.138 nan 8.290 nan 0.000 0.512 190 D N -0.658 119.768 120.400 0.043 0.000 2.346 190 D HA 0.134 4.773 4.640 -0.003 0.000 0.206 190 D C 1.693 178.014 176.300 0.035 0.000 1.001 190 D CA 0.472 54.494 54.000 0.037 0.000 0.871 190 D CB -0.074 40.742 40.800 0.028 0.000 0.943 190 D HN 0.456 nan 8.370 nan 0.000 0.518 191 G N 1.160 109.979 108.800 0.033 0.000 2.653 191 G HA2 0.362 4.321 3.960 -0.003 0.000 0.265 191 G HA3 0.362 4.321 3.960 -0.003 0.000 0.265 191 G C -2.126 172.791 174.900 0.029 0.000 1.237 191 G CA -0.736 44.379 45.100 0.025 0.000 0.946 191 G HN -0.021 nan 8.290 nan 0.000 0.522 192 P HA 0.429 nan 4.420 nan 0.000 0.279 192 P C -0.347 176.958 177.300 0.009 0.000 1.239 192 P CA -0.331 62.779 63.100 0.018 0.000 0.789 192 P CB 1.449 33.153 31.700 0.007 0.000 0.933 193 V N -0.232 119.699 119.914 0.028 0.000 3.159 193 V HA 0.533 4.651 4.120 -0.003 0.000 0.308 193 V C -1.048 175.081 176.094 0.057 0.000 1.190 193 V CA -1.173 61.134 62.300 0.012 0.000 1.037 193 V CB 1.904 33.758 31.823 0.052 0.000 1.060 193 V HN 0.088 nan 8.190 nan 0.000 0.437 194 L N 3.206 124.453 121.223 0.040 0.000 2.305 194 L HA 0.537 4.876 4.340 -0.003 0.000 0.281 194 L C -0.317 176.677 176.870 0.207 0.000 1.085 194 L CA -0.287 54.594 54.840 0.069 0.000 0.813 194 L CB 1.019 43.062 42.059 -0.027 0.000 1.157 194 L HN 0.506 nan 8.230 nan 0.000 0.436 195 L N 6.361 127.666 121.223 0.136 0.000 2.294 195 L HA 0.497 4.835 4.340 -0.003 0.000 0.283 195 L C -2.047 174.905 176.870 0.137 0.000 1.015 195 L CA -1.551 53.348 54.840 0.099 0.000 0.831 195 L CB 0.968 43.063 42.059 0.060 0.000 1.217 195 L HN 0.416 nan 8.230 nan 0.000 0.420 196 P HA 0.287 nan 4.420 nan 0.000 0.282 196 P C -0.720 176.571 177.300 -0.015 0.000 1.259 196 P CA -0.563 62.667 63.100 0.216 0.000 0.826 196 P CB 1.712 33.578 31.700 0.277 0.000 1.064 197 D N 0.550 120.713 120.400 -0.395 0.000 2.329 197 D HA 0.117 4.755 4.640 -0.003 0.000 0.246 197 D C 0.426 176.638 176.300 -0.146 0.000 1.111 197 D CA -0.082 53.752 54.000 -0.277 0.000 0.941 197 D CB 0.438 41.020 40.800 -0.363 0.000 1.169 197 D HN 0.337 nan 8.370 nan 0.000 0.441 198 N N 1.898 120.563 118.700 -0.058 0.000 2.353 198 N HA -0.011 4.727 4.740 -0.003 0.000 0.248 198 N C 0.282 175.800 175.510 0.013 0.000 1.240 198 N CA 0.667 53.708 53.050 -0.016 0.000 0.862 198 N CB 0.516 38.995 38.487 -0.013 0.000 1.086 198 N HN 0.577 nan 8.380 nan 0.000 0.453 199 H N -0.416 118.586 119.070 -0.112 0.000 2.849 199 H HA 0.262 4.816 4.556 -0.003 0.000 0.271 199 H C -1.547 173.729 175.328 -0.086 0.000 1.461 199 H CA -0.835 55.080 56.048 -0.220 0.000 1.146 199 H CB 0.615 30.272 29.762 -0.175 0.000 1.834 199 H HN 0.612 nan 8.280 nan 0.000 0.555 200 Y N -0.064 120.197 120.300 -0.064 0.000 2.615 200 Y HA 0.614 5.162 4.550 -0.003 0.000 0.341 200 Y C -1.167 174.652 175.900 -0.135 0.000 1.089 200 Y CA -1.681 56.288 58.100 -0.218 0.000 1.049 200 Y CB 1.276 39.528 38.460 -0.347 0.000 1.296 200 Y HN 0.416 nan 8.280 nan 0.000 0.470 201 L N 0.825 122.061 121.223 0.021 0.000 2.265 201 L HA 0.662 5.000 4.340 -0.003 0.000 0.289 201 L C 0.094 176.908 176.870 -0.093 0.000 1.033 201 L CA -0.960 53.843 54.840 -0.062 0.000 0.814 201 L CB 1.130 43.114 42.059 -0.126 0.000 1.203 201 L HN 0.647 nan 8.230 nan 0.000 0.423 202 S N 3.074 118.695 115.700 -0.131 0.000 2.422 202 S HA 0.678 5.147 4.470 -0.003 0.000 0.298 202 S C -0.816 173.692 174.600 -0.154 0.000 1.118 202 S CA -0.245 57.893 58.200 -0.102 0.000 1.083 202 S CB 0.066 63.232 63.200 -0.057 0.000 0.971 202 S HN 0.433 nan 8.310 nan 0.000 0.478 203 Y N 2.336 122.566 120.300 -0.118 0.000 2.528 203 Y HA 0.611 5.159 4.550 -0.003 0.000 0.335 203 Y C 0.564 176.457 175.900 -0.011 0.000 1.093 203 Y CA -0.651 57.409 58.100 -0.067 0.000 1.134 203 Y CB 1.704 40.098 38.460 -0.111 0.000 1.253 203 Y HN 0.560 nan 8.280 nan 0.000 0.478 204 Q N 1.556 121.482 119.800 0.209 0.000 2.280 204 Q HA 0.461 4.799 4.340 -0.003 0.000 0.259 204 Q C -1.751 174.362 176.000 0.188 0.000 0.964 204 Q CA -0.400 55.513 55.803 0.183 0.000 0.844 204 Q CB 2.358 31.188 28.738 0.154 0.000 1.334 204 Q HN 0.814 nan 8.270 nan 0.000 0.423 205 S N 0.781 116.571 115.700 0.151 0.000 2.568 205 S HA 0.923 5.391 4.470 -0.003 0.000 0.293 205 S C -1.162 173.482 174.600 0.073 0.000 1.089 205 S CA -0.753 57.483 58.200 0.059 0.000 0.945 205 S CB 2.013 65.134 63.200 -0.132 0.000 1.077 205 S HN 0.632 nan 8.310 nan 0.000 0.485 206 A N 2.235 125.067 122.820 0.020 0.000 2.381 206 A HA 0.730 5.048 4.320 -0.003 0.000 0.299 206 A C -0.989 176.562 177.584 -0.056 0.000 1.049 206 A CA -0.680 51.366 52.037 0.015 0.000 0.715 206 A CB 0.674 19.701 19.000 0.044 0.000 1.222 206 A HN 0.746 nan 8.150 nan 0.000 0.428 207 L N 2.072 123.211 121.223 -0.140 0.000 2.343 207 L HA 0.812 5.150 4.340 -0.003 0.000 0.275 207 L C 0.665 177.425 176.870 -0.183 0.000 1.056 207 L CA -0.389 54.269 54.840 -0.304 0.000 0.804 207 L CB 1.674 43.204 42.059 -0.881 0.000 1.203 207 L HN 0.943 nan 8.230 nan 0.000 0.440 208 S N 1.288 116.971 115.700 -0.029 0.000 2.643 208 S HA 0.595 5.064 4.470 -0.003 0.000 0.270 208 S C -1.514 173.191 174.600 0.176 0.000 1.166 208 S CA -1.091 57.188 58.200 0.132 0.000 0.815 208 S CB 2.567 65.805 63.200 0.065 0.000 1.139 208 S HN 0.483 nan 8.310 nan 0.000 0.472 209 K N 1.071 121.560 120.400 0.149 0.000 2.316 209 K HA 0.432 4.750 4.320 -0.003 0.000 0.251 209 K C -1.673 175.037 176.600 0.183 0.000 0.934 209 K CA -0.552 55.820 56.287 0.141 0.000 0.802 209 K CB 1.849 34.370 32.500 0.034 0.000 1.171 209 K HN 0.816 nan 8.250 nan 0.000 0.426 210 D N 3.684 124.279 120.400 0.324 0.000 2.316 210 D HA 0.132 4.770 4.640 -0.003 0.000 0.245 210 D C -1.466 174.861 176.300 0.045 0.000 1.171 210 D CA -2.142 51.903 54.000 0.076 0.000 0.856 210 D CB 1.361 42.112 40.800 -0.081 0.000 1.090 210 D HN 0.095 nan 8.370 nan 0.000 0.476 211 P HA -0.179 nan 4.420 nan 0.000 0.215 211 P C 0.592 177.883 177.300 -0.016 0.000 1.157 211 P CA 1.359 64.465 63.100 0.010 0.000 0.874 211 P CB 0.068 31.769 31.700 0.003 0.000 0.790 212 N N -0.339 118.336 118.700 -0.042 0.000 2.205 212 N HA -0.148 4.590 4.740 -0.003 0.000 0.186 212 N C 0.827 176.288 175.510 -0.082 0.000 1.015 212 N CA 0.531 53.547 53.050 -0.058 0.000 0.862 212 N CB -0.629 37.819 38.487 -0.065 0.000 0.986 212 N HN 0.265 nan 8.380 nan 0.000 0.429 213 E N 0.948 121.062 120.200 -0.143 0.000 2.290 213 E HA 0.087 4.436 4.350 -0.003 0.000 0.277 213 E C 0.121 176.659 176.600 -0.102 0.000 1.035 213 E CA 0.118 56.385 56.400 -0.222 0.000 0.873 213 E CB 0.853 30.186 29.700 -0.611 0.000 1.029 213 E HN 0.048 nan 8.360 nan 0.000 0.419 214 K N 2.771 123.132 120.400 -0.064 0.000 2.323 214 K HA 0.159 4.478 4.320 -0.003 0.000 0.197 214 K C 0.128 176.751 176.600 0.038 0.000 1.043 214 K CA 0.274 56.559 56.287 -0.003 0.000 0.997 214 K CB 0.344 32.839 32.500 -0.008 0.000 0.807 214 K HN 0.398 nan 8.250 nan 0.000 0.497 215 R N 1.072 121.593 120.500 0.034 0.000 2.560 215 R HA 0.095 4.433 4.340 -0.003 0.000 0.270 215 R C -0.421 176.036 176.300 0.261 0.000 1.074 215 R CA -0.721 55.444 56.100 0.107 0.000 1.140 215 R CB 0.321 30.672 30.300 0.084 0.000 1.073 215 R HN -0.086 nan 8.270 nan 0.000 0.527 216 D N 2.183 122.742 120.400 0.265 0.000 2.363 216 D HA -0.006 4.633 4.640 -0.003 0.000 0.263 216 D C -0.361 176.237 176.300 0.496 0.000 1.258 216 D CA 0.603 54.817 54.000 0.357 0.000 0.907 216 D CB 0.151 41.141 40.800 0.317 0.000 1.107 216 D HN 0.540 nan 8.370 nan 0.000 0.495 217 H N 1.585 120.653 119.070 -0.003 0.000 2.947 217 H HA 0.596 5.150 4.556 -0.002 0.000 0.290 217 H C -1.360 173.269 175.328 -1.164 0.000 1.430 217 H CA -1.175 54.585 56.048 -0.481 0.000 1.189 217 H CB 1.072 30.686 29.762 -0.248 0.000 1.875 217 H HN 0.352 nan 8.280 nan 0.000 0.568 218 M N 1.664 120.613 119.600 -1.084 0.000 2.378 218 M HA 0.397 4.876 4.480 -0.003 0.000 0.289 218 M C -1.953 174.252 176.300 -0.158 0.000 1.136 218 M CA -0.866 53.994 55.300 -0.733 0.000 0.917 218 M CB 2.373 34.555 32.600 -0.696 0.000 1.669 218 M HN 0.392 nan 8.290 nan 0.000 0.461 219 V N 5.092 124.985 119.914 -0.036 0.000 2.394 219 V HA 0.530 4.648 4.120 -0.003 0.000 0.282 219 V C -0.940 175.156 176.094 0.003 0.000 1.031 219 V CA -0.652 61.654 62.300 0.011 0.000 0.881 219 V CB 1.539 33.380 31.823 0.031 0.000 0.982 219 V HN 0.717 nan 8.190 nan 0.000 0.451 220 L N 6.683 127.923 121.223 0.028 0.000 2.381 220 L HA 0.659 4.997 4.340 -0.003 0.000 0.274 220 L C -1.288 175.560 176.870 -0.037 0.000 0.988 220 L CA -0.258 54.593 54.840 0.020 0.000 0.824 220 L CB 1.616 43.745 42.059 0.116 0.000 1.263 220 L HN 0.523 nan 8.230 nan 0.000 0.410 221 L N 4.965 126.144 121.223 -0.074 0.000 2.325 221 L HA 0.632 4.971 4.340 -0.003 0.000 0.281 221 L C -0.923 175.849 176.870 -0.164 0.000 1.004 221 L CA -0.013 54.736 54.840 -0.153 0.000 0.823 221 L CB 1.452 43.437 42.059 -0.124 0.000 1.236 221 L HN 0.797 nan 8.230 nan 0.000 0.415 222 E N 4.297 124.337 120.200 -0.267 0.000 2.336 222 E HA 0.534 4.883 4.350 -0.003 0.000 0.267 222 E C -1.743 174.606 176.600 -0.419 0.000 0.906 222 E CA -0.615 55.675 56.400 -0.183 0.000 0.781 222 E CB 2.620 32.312 29.700 -0.013 0.000 1.261 222 E HN 0.380 nan 8.360 nan 0.000 0.436 223 F N 0.794 120.728 119.950 -0.027 0.000 2.579 223 F HA 0.297 4.822 4.527 -0.002 0.000 0.325 223 F C -0.733 174.956 175.800 -0.184 0.000 1.162 223 F CA -0.749 57.214 58.000 -0.063 0.000 0.946 223 F CB 1.689 40.670 39.000 -0.032 0.000 1.211 223 F HN 0.089 nan 8.300 nan 0.000 0.447 224 V N 2.460 122.319 119.914 -0.092 0.000 2.448 224 V HA 0.719 4.837 4.120 -0.003 0.000 0.295 224 V C -0.325 175.622 176.094 -0.245 0.000 1.025 224 V CA -0.549 61.514 62.300 -0.395 0.000 0.859 224 V CB 1.843 33.224 31.823 -0.737 0.000 0.988 224 V HN 0.761 nan 8.190 nan 0.000 0.431 225 T N 3.182 117.582 114.554 -0.257 0.000 2.893 225 T HA 0.734 5.083 4.350 -0.003 0.000 0.293 225 T C -0.079 174.487 174.700 -0.223 0.000 1.027 225 T CA -0.368 61.617 62.100 -0.192 0.000 0.988 225 T CB 1.917 70.727 68.868 -0.097 0.000 1.043 225 T HN 0.970 nan 8.240 nan 0.000 0.461 226 A N 1.790 124.423 122.820 -0.312 0.000 2.327 226 A HA 0.917 5.236 4.320 -0.003 0.000 0.283 226 A C 0.079 177.584 177.584 -0.131 0.000 1.127 226 A CA -0.391 51.454 52.037 -0.321 0.000 0.810 226 A CB 0.235 18.735 19.000 -0.833 0.000 1.066 226 A HN 1.253 nan 8.150 nan 0.000 0.492 227 A N 0.210 123.015 122.820 -0.024 0.000 2.599 227 A HA 0.811 5.130 4.320 -0.003 0.000 0.290 227 A C 0.550 178.021 177.584 -0.188 0.000 1.101 227 A CA 0.012 52.046 52.037 -0.004 0.000 0.674 227 A CB 0.399 19.485 19.000 0.142 0.000 1.277 227 A HN 2.601 nan 8.150 nan 0.000 0.419 228 G N -1.100 107.544 108.800 -0.258 0.000 2.259 228 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.217 228 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.217 228 G C -0.117 174.685 174.900 -0.164 0.000 1.001 228 G CA 0.216 45.036 45.100 -0.468 0.000 0.627 228 G HN 1.108 nan 8.290 nan 0.000 0.501 229 I N 3.631 124.172 120.570 -0.048 0.000 2.363 229 I HA 0.558 4.727 4.170 -0.003 0.000 0.292 229 I C 0.924 177.108 176.117 0.112 0.000 1.075 229 I CA 0.984 62.300 61.300 0.026 0.000 1.333 229 I CB -0.290 37.730 38.000 0.034 0.000 1.415 229 I HN 0.688 nan 8.210 nan 0.000 0.502 230 T N 0.000 114.599 114.554 0.076 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 230 T CA 0.000 62.144 62.100 0.073 0.000 1.349 230 T CB 0.000 68.921 68.868 0.089 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658