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 1kys_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NFNSGNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 175.001 174.900 0.168 0.000 0.946 4 G CA 0.000 45.140 45.100 0.067 0.000 0.502 5 E N 1.110 121.368 120.200 0.096 0.000 2.160 5 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 5 E C 1.822 178.518 176.600 0.159 0.000 0.991 5 E CA 1.434 57.910 56.400 0.126 0.000 0.810 5 E CB -0.132 29.573 29.700 0.008 0.000 0.742 5 E HN 0.636 nan 8.360 nan 0.000 0.466 6 E N 0.292 120.531 120.200 0.065 0.000 2.209 6 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 6 E C 2.047 178.634 176.600 -0.021 0.000 0.993 6 E CA 0.738 57.147 56.400 0.015 0.000 0.819 6 E CB -0.075 29.608 29.700 -0.028 0.000 0.745 6 E HN 0.419 nan 8.360 nan 0.000 0.477 7 L N -0.456 120.731 121.223 -0.060 0.000 2.552 7 L HA -0.015 4.325 4.340 -0.000 0.000 0.227 7 L C 1.011 177.644 176.870 -0.395 0.000 1.146 7 L CA 0.455 55.092 54.840 -0.339 0.000 0.858 7 L CB 0.080 41.764 42.059 -0.625 0.000 0.969 7 L HN 0.074 nan 8.230 nan 0.000 0.451 8 F N -1.594 118.371 119.950 0.024 0.000 2.698 8 F HA 0.060 4.587 4.527 0.000 0.000 0.304 8 F C 2.099 177.941 175.800 0.070 0.000 1.108 8 F CA 0.016 58.059 58.000 0.072 0.000 1.263 8 F CB -0.006 39.001 39.000 0.011 0.000 1.013 8 F HN -0.026 nan 8.300 nan 0.000 0.532 9 T N -2.675 111.967 114.554 0.147 0.000 3.035 9 T HA 0.229 4.579 4.350 -0.000 0.000 0.268 9 T C 1.209 175.972 174.700 0.105 0.000 1.109 9 T CA 0.780 62.940 62.100 0.101 0.000 1.119 9 T CB -0.125 68.775 68.868 0.052 0.000 0.900 9 T HN 0.202 nan 8.240 nan 0.000 0.503 10 G N 0.424 109.294 108.800 0.116 0.000 3.175 10 G HA2 0.563 4.523 3.960 -0.000 0.000 0.255 10 G HA3 0.563 4.523 3.960 -0.000 0.000 0.255 10 G C -1.134 173.866 174.900 0.168 0.000 1.352 10 G CA -0.803 44.371 45.100 0.123 0.000 1.037 10 G HN 0.191 nan 8.290 nan 0.000 0.556 11 V N 0.316 120.313 119.914 0.137 0.000 2.508 11 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 11 V C -0.076 176.091 176.094 0.121 0.000 1.041 11 V CA -0.213 62.165 62.300 0.129 0.000 1.016 11 V CB 0.927 32.796 31.823 0.077 0.000 0.984 11 V HN 0.369 nan 8.190 nan 0.000 0.478 12 V N 7.997 128.010 119.914 0.165 0.000 2.448 12 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 12 V C -2.303 173.845 176.094 0.090 0.000 1.025 12 V CA -2.011 60.403 62.300 0.190 0.000 0.859 12 V CB 2.065 34.115 31.823 0.379 0.000 0.988 12 V HN 0.732 nan 8.190 nan 0.000 0.431 13 P HA 0.413 nan 4.420 nan 0.000 0.275 13 P C -0.854 176.442 177.300 -0.007 0.000 1.228 13 P CA -0.004 63.094 63.100 -0.004 0.000 0.786 13 P CB 0.723 32.426 31.700 0.005 0.000 0.927 14 I N 2.453 122.981 120.570 -0.069 0.000 2.509 14 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 14 I C -0.263 175.815 176.117 -0.066 0.000 1.020 14 I CA -0.865 60.398 61.300 -0.062 0.000 1.088 14 I CB 1.703 39.627 38.000 -0.125 0.000 1.267 14 I HN 0.038 nan 8.210 nan 0.000 0.430 15 L N 6.198 127.402 121.223 -0.031 0.000 2.362 15 L HA 0.695 5.035 4.340 -0.000 0.000 0.275 15 L C -0.961 175.926 176.870 0.028 0.000 0.998 15 L CA -0.928 53.902 54.840 -0.017 0.000 0.820 15 L CB 2.194 44.249 42.059 -0.008 0.000 1.270 15 L HN 0.250 nan 8.230 nan 0.000 0.415 16 V N 1.863 121.817 119.914 0.067 0.000 2.588 16 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 16 V C -0.611 175.573 176.094 0.150 0.000 1.042 16 V CA -0.666 61.724 62.300 0.150 0.000 0.877 16 V CB 2.142 34.159 31.823 0.325 0.000 0.996 16 V HN 0.627 nan 8.190 nan 0.000 0.425 17 E N 4.256 124.524 120.200 0.114 0.000 2.241 17 E HA 0.551 4.901 4.350 -0.000 0.000 0.263 17 E C -1.348 175.296 176.600 0.074 0.000 0.882 17 E CA -0.417 56.039 56.400 0.093 0.000 0.769 17 E CB 3.104 32.837 29.700 0.056 0.000 1.185 17 E HN 0.652 nan 8.360 nan 0.000 0.415 18 L N 2.456 123.721 121.223 0.071 0.000 2.385 18 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 18 L C -1.279 175.554 176.870 -0.062 0.000 0.990 18 L CA -0.622 54.225 54.840 0.012 0.000 0.821 18 L CB 1.599 43.677 42.059 0.032 0.000 1.279 18 L HN 0.206 nan 8.230 nan 0.000 0.412 19 D N 3.571 123.891 120.400 -0.134 0.000 2.308 19 D HA 0.695 5.335 4.640 -0.000 0.000 0.242 19 D C -0.331 175.725 176.300 -0.408 0.000 1.059 19 D CA 0.020 53.877 54.000 -0.238 0.000 0.830 19 D CB 2.206 42.918 40.800 -0.146 0.000 1.161 19 D HN 0.752 nan 8.370 nan 0.000 0.494 20 G N 0.499 108.828 108.800 -0.786 0.000 2.642 20 G HA2 0.516 4.476 3.960 -0.000 0.000 0.293 20 G HA3 0.516 4.476 3.960 -0.000 0.000 0.293 20 G C -1.578 172.865 174.900 -0.762 0.000 1.341 20 G CA -0.542 43.981 45.100 -0.961 0.000 0.916 20 G HN 0.301 nan 8.290 nan 0.000 0.474 21 D N 0.052 120.238 120.400 -0.355 0.000 2.616 21 D HA 0.376 5.016 4.640 -0.000 0.000 0.238 21 D C -1.313 175.017 176.300 0.051 0.000 1.354 21 D CA -0.252 53.692 54.000 -0.093 0.000 0.970 21 D CB 1.838 42.595 40.800 -0.071 0.000 1.369 21 D HN 0.195 nan 8.370 nan 0.000 0.585 22 V N 4.576 124.600 119.914 0.183 0.000 2.376 22 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 22 V C 0.305 176.518 176.094 0.198 0.000 1.015 22 V CA -0.797 61.618 62.300 0.191 0.000 0.834 22 V CB 1.041 32.925 31.823 0.102 0.000 1.001 22 V HN 0.673 nan 8.190 nan 0.000 0.428 23 N N 4.149 122.960 118.700 0.185 0.000 2.721 23 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 23 N C 1.173 176.600 175.510 -0.138 0.000 1.072 23 N CA 1.826 54.934 53.050 0.096 0.000 0.710 23 N CB -1.011 37.587 38.487 0.186 0.000 0.993 23 N HN 1.433 nan 8.380 nan 0.000 0.547 24 G N -1.897 106.846 108.800 -0.095 0.000 2.199 24 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 24 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 24 G C -0.304 174.477 174.900 -0.198 0.000 0.982 24 G CA 0.315 45.316 45.100 -0.165 0.000 0.632 24 G HN 0.654 nan 8.290 nan 0.000 0.529 25 H N 1.692 120.799 119.070 0.062 0.000 2.911 25 H HA 0.349 4.905 4.556 -0.000 0.000 0.273 25 H C 0.561 175.984 175.328 0.158 0.000 1.157 25 H CA 0.155 56.252 56.048 0.082 0.000 1.402 25 H CB 0.436 30.230 29.762 0.054 0.000 1.463 25 H HN 0.372 nan 8.280 nan 0.000 0.475 26 K N 3.558 124.071 120.400 0.189 0.000 2.174 26 K HA 0.407 4.727 4.320 -0.000 0.000 0.275 26 K C -0.327 176.396 176.600 0.205 0.000 1.015 26 K CA -0.363 55.982 56.287 0.096 0.000 0.933 26 K CB 1.063 33.571 32.500 0.013 0.000 1.025 26 K HN 0.415 nan 8.250 nan 0.000 0.463 27 F N -2.447 117.486 119.950 -0.029 0.000 2.719 27 F HA 0.529 5.056 4.527 0.000 0.000 0.309 27 F C -1.231 174.547 175.800 -0.036 0.000 1.138 27 F CA -0.990 56.986 58.000 -0.039 0.000 0.943 27 F CB 1.310 40.261 39.000 -0.081 0.000 1.304 27 F HN 0.251 nan 8.300 nan 0.000 0.445 28 S N 0.981 116.743 115.700 0.104 0.000 2.548 28 S HA 0.853 5.323 4.470 -0.000 0.000 0.286 28 S C -1.426 173.298 174.600 0.208 0.000 1.098 28 S CA -0.774 57.470 58.200 0.072 0.000 0.930 28 S CB 2.127 65.354 63.200 0.045 0.000 1.070 28 S HN 0.652 nan 8.310 nan 0.000 0.480 29 V N 2.054 122.088 119.914 0.200 0.000 2.709 29 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 29 V C -0.627 175.621 176.094 0.256 0.000 1.062 29 V CA -0.571 61.903 62.300 0.291 0.000 0.901 29 V CB 2.227 34.263 31.823 0.355 0.000 1.003 29 V HN 0.878 nan 8.190 nan 0.000 0.425 30 S N 2.278 118.143 115.700 0.275 0.000 2.502 30 S HA 0.836 5.306 4.470 -0.000 0.000 0.304 30 S C 0.115 174.854 174.600 0.231 0.000 1.097 30 S CA -0.519 57.804 58.200 0.206 0.000 1.045 30 S CB 1.845 65.117 63.200 0.120 0.000 1.019 30 S HN 1.116 nan 8.310 nan 0.000 0.481 31 G N 1.528 110.431 108.800 0.172 0.000 2.519 31 G HA2 0.730 4.690 3.960 -0.000 0.000 0.307 31 G HA3 0.730 4.690 3.960 -0.000 0.000 0.307 31 G C -1.459 173.326 174.900 -0.191 0.000 1.266 31 G CA -0.690 44.320 45.100 -0.150 0.000 0.970 31 G HN 0.591 nan 8.290 nan 0.000 0.481 32 E N -0.494 119.521 120.200 -0.309 0.000 2.331 32 E HA 0.674 5.024 4.350 -0.000 0.000 0.275 32 E C -0.059 176.379 176.600 -0.271 0.000 0.895 32 E CA -0.749 55.521 56.400 -0.218 0.000 0.753 32 E CB 2.667 32.282 29.700 -0.142 0.000 1.216 32 E HN 0.922 nan 8.360 nan 0.000 0.434 33 G N 1.492 110.164 108.800 -0.213 0.000 2.393 33 G HA2 0.350 4.310 3.960 -0.000 0.000 0.264 33 G HA3 0.350 4.310 3.960 -0.000 0.000 0.264 33 G C -1.658 173.129 174.900 -0.187 0.000 1.221 33 G CA -0.601 44.371 45.100 -0.213 0.000 0.912 33 G HN 0.578 nan 8.290 nan 0.000 0.483 34 E N -1.199 118.869 120.200 -0.220 0.000 2.413 34 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 34 E C -0.580 175.801 176.600 -0.364 0.000 0.958 34 E CA -0.886 55.379 56.400 -0.225 0.000 0.779 34 E CB 1.956 31.581 29.700 -0.125 0.000 1.278 34 E HN 1.186 nan 8.360 nan 0.000 0.456 35 G N 0.459 108.961 108.800 -0.496 0.000 2.524 35 G HA2 0.474 4.434 3.960 -0.000 0.000 0.310 35 G HA3 0.474 4.434 3.960 -0.000 0.000 0.310 35 G C -1.524 173.340 174.900 -0.060 0.000 1.279 35 G CA -0.478 44.209 45.100 -0.689 0.000 0.974 35 G HN 0.439 nan 8.290 nan 0.000 0.484 36 D N 0.992 121.469 120.400 0.127 0.000 2.363 36 D HA 0.441 5.081 4.640 -0.000 0.000 0.258 36 D C 1.120 177.636 176.300 0.360 0.000 1.259 36 D CA -0.132 54.054 54.000 0.312 0.000 0.921 36 D CB 1.279 42.264 40.800 0.309 0.000 1.201 36 D HN 0.372 nan 8.370 nan 0.000 0.524 37 A N 1.989 125.074 122.820 0.441 0.000 2.070 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 37 A C 1.987 179.644 177.584 0.121 0.000 1.159 37 A CA 1.425 53.647 52.037 0.308 0.000 0.656 37 A CB -0.295 18.853 19.000 0.247 0.000 0.800 37 A HN 0.512 nan 8.150 nan 0.000 0.453 38 T N -1.078 113.485 114.554 0.015 0.000 2.778 38 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 38 T C 0.934 175.354 174.700 -0.467 0.000 1.050 38 T CA 1.902 63.819 62.100 -0.306 0.000 1.137 38 T CB -0.406 68.139 68.868 -0.538 0.000 0.860 38 T HN 0.709 nan 8.240 nan 0.000 0.468 39 Y N -0.432 119.956 120.300 0.147 0.000 2.531 39 Y HA 0.465 5.015 4.550 -0.000 0.000 0.249 39 Y C 1.653 177.678 175.900 0.209 0.000 1.168 39 Y CA -0.655 57.541 58.100 0.160 0.000 1.226 39 Y CB -0.004 38.560 38.460 0.173 0.000 1.177 39 Y HN 0.193 nan 8.280 nan 0.000 0.527 40 G N 1.504 110.453 108.800 0.248 0.000 2.283 40 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.280 40 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.280 40 G C 0.138 175.158 174.900 0.200 0.000 1.029 40 G CA 0.576 45.804 45.100 0.214 0.000 0.840 40 G HN 0.384 nan 8.290 nan 0.000 0.505 41 K N -0.327 120.175 120.400 0.170 0.000 2.221 41 K HA 0.767 5.087 4.320 -0.000 0.000 0.258 41 K C -0.201 176.283 176.600 -0.194 0.000 0.944 41 K CA -0.981 55.251 56.287 -0.092 0.000 0.823 41 K CB 0.796 33.324 32.500 0.048 0.000 1.113 41 K HN 0.158 nan 8.250 nan 0.000 0.431 42 L N 2.926 123.940 121.223 -0.348 0.000 2.408 42 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 42 L C -0.732 175.950 176.870 -0.313 0.000 0.986 42 L CA -0.879 53.768 54.840 -0.323 0.000 0.820 42 L CB 2.358 44.265 42.059 -0.253 0.000 1.303 42 L HN 0.785 nan 8.230 nan 0.000 0.411 43 T N 1.088 115.481 114.554 -0.268 0.000 2.881 43 T HA 0.815 5.165 4.350 -0.000 0.000 0.291 43 T C -0.798 173.765 174.700 -0.228 0.000 0.990 43 T CA -0.620 61.349 62.100 -0.219 0.000 0.976 43 T CB 1.376 70.135 68.868 -0.181 0.000 0.970 43 T HN 0.339 nan 8.240 nan 0.000 0.438 44 L N 1.761 122.844 121.223 -0.233 0.000 2.424 44 L HA 0.686 5.026 4.340 -0.000 0.000 0.258 44 L C -0.615 176.005 176.870 -0.417 0.000 0.995 44 L CA -0.971 53.634 54.840 -0.393 0.000 0.821 44 L CB 2.818 44.549 42.059 -0.546 0.000 1.383 44 L HN 0.670 nan 8.230 nan 0.000 0.410 45 K N 1.675 121.765 120.400 -0.516 0.000 2.376 45 K HA 0.635 4.955 4.320 -0.000 0.000 0.257 45 K C -1.797 174.482 176.600 -0.536 0.000 0.939 45 K CA -0.395 55.666 56.287 -0.376 0.000 0.809 45 K CB 1.136 33.518 32.500 -0.196 0.000 1.121 45 K HN 0.322 nan 8.250 nan 0.000 0.425 46 F N 4.448 124.350 119.950 -0.080 0.000 2.469 46 F HA 0.516 5.043 4.527 -0.000 0.000 0.332 46 F C 0.049 175.858 175.800 0.014 0.000 1.103 46 F CA -0.850 57.142 58.000 -0.014 0.000 0.979 46 F CB 1.427 40.438 39.000 0.019 0.000 1.137 46 F HN 0.235 nan 8.300 nan 0.000 0.463 47 I N 2.244 123.018 120.570 0.341 0.000 2.465 47 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 47 I C -0.830 175.566 176.117 0.466 0.000 1.014 47 I CA -0.767 60.741 61.300 0.346 0.000 1.093 47 I CB 1.872 39.979 38.000 0.178 0.000 1.267 47 I HN 0.594 nan 8.210 nan 0.000 0.431 48 C N 5.214 124.833 119.300 0.533 0.000 2.520 48 C HA 0.156 4.616 4.460 -0.000 0.000 0.369 48 C C 1.833 176.957 174.990 0.223 0.000 1.244 48 C CA -0.123 59.101 59.018 0.345 0.000 1.677 48 C CB -0.913 26.966 27.740 0.232 0.000 2.324 48 C HN 0.955 nan 8.230 nan 0.000 0.557 49 T N 0.817 115.483 114.554 0.186 0.000 3.148 49 T HA -0.048 4.302 4.350 -0.000 0.000 0.253 49 T C 1.173 175.934 174.700 0.102 0.000 1.134 49 T CA 1.154 63.331 62.100 0.128 0.000 1.051 49 T CB -0.380 68.552 68.868 0.107 0.000 0.959 49 T HN 0.846 nan 8.240 nan 0.000 0.525 50 T N -2.668 111.953 114.554 0.112 0.000 3.054 50 T HA 0.631 4.981 4.350 -0.000 0.000 0.255 50 T C 1.227 175.970 174.700 0.071 0.000 1.035 50 T CA 0.134 62.286 62.100 0.088 0.000 0.941 50 T CB 0.401 69.334 68.868 0.108 0.000 1.026 50 T HN 0.796 nan 8.240 nan 0.000 0.533 51 G N 1.640 110.484 108.800 0.074 0.000 2.253 51 G HA2 0.012 3.972 3.960 -0.000 0.000 0.190 51 G HA3 0.012 3.972 3.960 -0.000 0.000 0.190 51 G C -1.280 173.642 174.900 0.037 0.000 1.274 51 G CA -0.559 44.570 45.100 0.050 0.000 1.275 51 G HN 0.531 nan 8.290 nan 0.000 0.518 52 K N 0.406 120.801 120.400 -0.008 0.000 2.249 52 K HA 0.585 4.905 4.320 -0.000 0.000 0.280 52 K C 0.025 176.542 176.600 -0.137 0.000 1.033 52 K CA -0.603 55.650 56.287 -0.056 0.000 0.946 52 K CB 0.929 33.374 32.500 -0.093 0.000 1.005 52 K HN 0.563 nan 8.250 nan 0.000 0.469 53 L N 7.516 128.604 121.223 -0.225 0.000 2.410 53 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 53 L C -1.795 174.817 176.870 -0.430 0.000 1.152 53 L CA -1.128 53.419 54.840 -0.489 0.000 0.855 53 L CB 0.961 42.527 42.059 -0.823 0.000 1.129 53 L HN 0.698 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.255 54 P C -0.428 176.623 177.300 -0.415 0.000 1.248 54 P CA 0.361 63.247 63.100 -0.356 0.000 0.807 54 P CB 0.189 31.664 31.700 -0.376 0.000 1.150 55 V N -4.727 114.838 119.914 -0.583 0.000 3.074 55 V HA 0.725 4.845 4.120 -0.000 0.000 0.314 55 V C -3.180 172.617 176.094 -0.495 0.000 1.117 55 V CA -3.383 58.537 62.300 -0.634 0.000 1.014 55 V CB 1.463 32.961 31.823 -0.542 0.000 1.057 55 V HN -0.337 nan 8.190 nan 0.000 0.438 56 P HA 0.208 nan 4.420 nan 0.000 0.271 56 P C -0.164 177.076 177.300 -0.100 0.000 1.216 56 P CA 0.204 63.214 63.100 -0.150 0.000 0.771 56 P CB 0.404 32.029 31.700 -0.126 0.000 0.864 57 W N 4.319 125.652 121.300 0.055 0.000 2.321 57 W HA -0.147 4.512 4.660 -0.000 0.000 0.306 57 W C -0.657 175.893 176.519 0.051 0.000 1.217 57 W CA 1.498 58.879 57.345 0.061 0.000 1.257 57 W CB -2.439 27.129 29.460 0.180 0.000 1.145 57 W HN 0.551 nan 8.180 nan 0.000 0.509 58 P HA -0.188 nan 4.420 nan 0.000 0.219 58 P C 1.559 179.061 177.300 0.336 0.000 1.146 58 P CA 2.664 65.953 63.100 0.315 0.000 0.808 58 P CB -0.528 31.345 31.700 0.289 0.000 0.779 59 T N -4.017 110.610 114.554 0.121 0.000 3.072 59 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 59 T C 1.409 176.392 174.700 0.471 0.000 1.127 59 T CA 0.748 63.005 62.100 0.261 0.000 1.107 59 T CB -0.868 68.074 68.868 0.125 0.000 0.910 59 T HN 0.086 nan 8.240 nan 0.000 0.513 60 L N 0.082 121.483 121.223 0.296 0.000 2.616 60 L HA 0.273 4.613 4.340 -0.000 0.000 0.229 60 L C 2.411 179.361 176.870 0.132 0.000 1.110 60 L CA -0.122 54.845 54.840 0.211 0.000 0.884 60 L CB -0.018 42.086 42.059 0.075 0.000 1.115 60 L HN 0.107 nan 8.230 nan 0.000 0.481 61 V N 0.715 120.703 119.914 0.123 0.000 2.255 61 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 61 V C 2.793 178.867 176.094 -0.033 0.000 1.051 61 V CA 2.809 65.043 62.300 -0.110 0.000 1.018 61 V CB -0.855 30.685 31.823 -0.472 0.000 0.641 61 V HN 0.670 nan 8.190 nan 0.000 0.445 62 T N -3.337 111.326 114.554 0.180 0.000 2.915 62 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 62 T C 1.732 176.575 174.700 0.239 0.000 1.071 62 T CA 1.882 64.132 62.100 0.250 0.000 1.132 62 T CB -0.588 68.575 68.868 0.491 0.000 0.878 62 T HN 0.465 nan 8.240 nan 0.000 0.479 63 T N 1.978 116.673 114.554 0.234 0.000 2.770 63 T HA 0.245 4.595 4.350 -0.000 0.000 0.263 63 T C 1.008 175.774 174.700 0.110 0.000 1.039 63 T CA 0.456 62.665 62.100 0.183 0.000 1.142 63 T CB -0.393 68.577 68.868 0.171 0.000 0.868 63 T HN 0.308 nan 8.240 nan 0.000 0.435 69 Q N 0.377 120.106 119.800 -0.119 0.000 2.541 69 Q HA -0.067 4.273 4.340 -0.000 0.000 0.215 69 Q C 2.057 177.726 176.000 -0.552 0.000 0.977 69 Q CA 1.644 57.143 55.803 -0.507 0.000 0.934 69 Q CB -0.008 28.054 28.738 -1.128 0.000 0.988 69 Q HN 1.126 nan 8.270 nan 0.000 0.521 70 C N -1.588 117.537 119.300 -0.293 0.000 2.437 70 C HA 0.007 4.467 4.460 -0.000 0.000 0.283 70 C C 1.610 176.181 174.990 -0.699 0.000 1.424 70 C CA -0.294 58.462 59.018 -0.436 0.000 1.782 70 C CB -1.310 26.153 27.740 -0.463 0.000 1.833 70 C HN 0.257 nan 8.230 nan 0.000 0.532 71 F N 2.143 122.008 119.950 -0.142 0.000 2.732 71 F HA 0.212 4.739 4.527 -0.000 0.000 0.303 71 F C 1.527 177.309 175.800 -0.031 0.000 1.110 71 F CA -0.044 57.928 58.000 -0.047 0.000 1.355 71 F CB -0.487 38.529 39.000 0.027 0.000 1.081 71 F HN 0.030 nan 8.300 nan 0.000 0.565 72 S N 0.951 116.684 115.700 0.054 0.000 2.560 72 S HA 0.047 4.517 4.470 -0.000 0.000 0.284 72 S C 0.546 175.213 174.600 0.113 0.000 1.327 72 S CA -0.533 57.706 58.200 0.066 0.000 1.055 72 S CB 0.487 63.719 63.200 0.054 0.000 0.868 72 S HN 0.278 nan 8.310 nan 0.000 0.506 73 R N 2.122 122.655 120.500 0.055 0.000 2.242 73 R HA 0.155 4.495 4.340 -0.000 0.000 0.334 73 R C -1.506 174.772 176.300 -0.036 0.000 1.071 73 R CA -0.163 55.963 56.100 0.044 0.000 0.922 73 R CB 0.064 30.380 30.300 0.027 0.000 1.023 73 R HN 0.561 nan 8.270 nan 0.000 0.458 74 Y N 6.234 126.495 120.300 -0.065 0.000 2.350 74 Y HA 0.279 4.829 4.550 0.000 0.000 0.340 74 Y C -1.665 174.157 175.900 -0.130 0.000 1.006 74 Y CA -2.279 55.758 58.100 -0.105 0.000 1.166 74 Y CB 1.131 39.530 38.460 -0.101 0.000 1.168 74 Y HN 0.598 nan 8.280 nan 0.000 0.502 75 P HA -0.070 nan 4.420 nan 0.000 0.266 75 P C 0.512 177.741 177.300 -0.118 0.000 1.193 75 P CA 0.237 63.261 63.100 -0.126 0.000 0.770 75 P CB 0.842 32.381 31.700 -0.269 0.000 0.836 76 D N 1.097 121.487 120.400 -0.016 0.000 2.158 76 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 76 D C 1.515 177.827 176.300 0.020 0.000 0.995 76 D CA 1.379 55.387 54.000 0.014 0.000 0.846 76 D CB -0.187 40.643 40.800 0.049 0.000 0.941 76 D HN 0.578 nan 8.370 nan 0.000 0.456 77 H N -0.753 118.337 119.070 0.033 0.000 2.546 77 H HA 0.026 4.582 4.556 0.000 0.000 0.277 77 H C 1.087 176.462 175.328 0.078 0.000 1.004 77 H CA 0.582 56.654 56.048 0.040 0.000 1.231 77 H CB -0.268 29.509 29.762 0.026 0.000 1.382 77 H HN 0.324 nan 8.280 nan 0.000 0.580 78 M N 1.398 120.816 119.600 -0.303 0.000 2.405 78 M HA 0.119 4.599 4.480 -0.000 0.000 0.292 78 M C 1.657 178.003 176.300 0.075 0.000 1.111 78 M CA -0.136 55.135 55.300 -0.049 0.000 0.979 78 M CB 0.622 33.100 32.600 -0.203 0.000 1.426 78 M HN 0.181 nan 8.290 nan 0.000 0.509 79 K N 0.755 121.148 120.400 -0.012 0.000 2.209 79 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 79 K C 1.642 178.139 176.600 -0.172 0.000 1.048 79 K CA 1.133 57.376 56.287 -0.072 0.000 0.940 79 K CB -0.332 32.134 32.500 -0.057 0.000 0.729 79 K HN 0.420 nan 8.250 nan 0.000 0.451 80 Q N 0.706 120.376 119.800 -0.216 0.000 2.482 80 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 80 Q C 0.361 176.001 176.000 -0.600 0.000 0.961 80 Q CA 1.029 56.604 55.803 -0.380 0.000 0.945 80 Q CB -0.141 28.355 28.738 -0.405 0.000 1.012 80 Q HN 0.604 nan 8.270 nan 0.000 0.515 81 H N 0.230 119.196 119.070 -0.174 0.000 2.592 81 H HA 0.197 4.753 4.556 0.000 0.000 0.279 81 H C -0.522 174.588 175.328 -0.363 0.000 1.089 81 H CA -0.239 55.689 56.048 -0.200 0.000 1.150 81 H CB 0.691 30.305 29.762 -0.246 0.000 1.575 81 H HN 0.208 nan 8.280 nan 0.000 0.547 82 D N 1.002 121.085 120.400 -0.529 0.000 2.500 82 D HA -0.045 4.595 4.640 -0.000 0.000 0.219 82 D C 1.033 177.090 176.300 -0.406 0.000 1.137 82 D CA -0.557 52.931 54.000 -0.853 0.000 0.946 82 D CB -0.354 39.832 40.800 -1.023 0.000 1.022 82 D HN 0.089 nan 8.370 nan 0.000 0.518 83 F N 3.238 122.904 119.950 -0.473 0.000 2.134 83 F HA -0.174 4.353 4.527 0.000 0.000 0.299 83 F C 1.205 176.778 175.800 -0.378 0.000 1.097 83 F CA 1.461 59.189 58.000 -0.454 0.000 1.264 83 F CB -0.248 38.384 39.000 -0.613 0.000 1.001 83 F HN 0.205 nan 8.300 nan 0.000 0.479 84 F N 1.111 120.909 119.950 -0.253 0.000 2.095 84 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 84 F C 2.366 178.017 175.800 -0.248 0.000 1.104 84 F CA 1.818 59.644 58.000 -0.289 0.000 1.232 84 F CB -1.001 37.939 39.000 -0.100 0.000 0.987 84 F HN -0.107 nan 8.300 nan 0.000 0.475 85 K N 0.077 120.383 120.400 -0.157 0.000 2.217 85 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 85 K C 2.232 178.780 176.600 -0.087 0.000 1.051 85 K CA 1.293 57.468 56.287 -0.186 0.000 0.952 85 K CB -0.346 31.963 32.500 -0.318 0.000 0.736 85 K HN 0.313 nan 8.250 nan 0.000 0.453 86 S N 0.831 116.399 115.700 -0.220 0.000 2.447 86 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 86 S C 2.047 176.535 174.600 -0.188 0.000 1.006 86 S CA 0.802 58.886 58.200 -0.193 0.000 0.957 86 S CB -0.051 63.013 63.200 -0.227 0.000 0.773 86 S HN 0.247 nan 8.310 nan 0.000 0.507 87 A N 1.015 123.666 122.820 -0.282 0.000 2.235 87 A HA 0.393 4.713 4.320 -0.000 0.000 0.208 87 A C 0.958 178.546 177.584 0.007 0.000 1.172 87 A CA 0.174 52.107 52.037 -0.174 0.000 0.786 87 A CB -0.349 18.500 19.000 -0.251 0.000 0.804 87 A HN 0.487 nan 8.150 nan 0.000 0.479 88 M N -0.132 119.516 119.600 0.081 0.000 2.291 88 M HA 0.251 4.731 4.480 -0.000 0.000 0.324 88 M C -1.705 174.649 176.300 0.091 0.000 1.148 88 M CA -2.467 52.946 55.300 0.190 0.000 1.104 88 M CB 0.367 33.232 32.600 0.440 0.000 1.483 88 M HN -0.053 nan 8.290 nan 0.000 0.467 89 P HA 0.036 nan 4.420 nan 0.000 0.240 89 P C 0.418 177.810 177.300 0.154 0.000 1.190 89 P CA 0.835 64.039 63.100 0.175 0.000 0.781 89 P CB 0.295 31.996 31.700 0.001 0.000 0.931 90 E N 0.431 120.678 120.200 0.078 0.000 2.153 90 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 90 E C 1.384 178.012 176.600 0.047 0.000 0.988 90 E CA 1.288 57.722 56.400 0.056 0.000 0.811 90 E CB -0.687 29.036 29.700 0.039 0.000 0.746 90 E HN 0.335 nan 8.360 nan 0.000 0.466 91 G N -0.685 108.143 108.800 0.047 0.000 2.549 91 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.404 91 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.404 91 G C -1.170 173.777 174.900 0.078 0.000 1.292 91 G CA -0.545 44.543 45.100 -0.020 0.000 0.935 91 G HN 0.269 nan 8.290 nan 0.000 0.512 92 Y N -3.022 117.331 120.300 0.089 0.000 2.588 92 Y HA 0.755 5.305 4.550 0.000 0.000 0.343 92 Y C -0.100 175.886 175.900 0.143 0.000 1.065 92 Y CA -1.610 56.578 58.100 0.147 0.000 1.038 92 Y CB 1.115 39.728 38.460 0.255 0.000 1.297 92 Y HN 0.724 nan 8.280 nan 0.000 0.467 93 V N 2.687 122.820 119.914 0.366 0.000 2.465 93 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 93 V C -0.404 175.901 176.094 0.352 0.000 1.045 93 V CA -0.423 62.039 62.300 0.269 0.000 0.938 93 V CB 1.131 33.054 31.823 0.167 0.000 0.986 93 V HN 0.841 nan 8.190 nan 0.000 0.467 94 Q N 3.732 123.724 119.800 0.320 0.000 2.333 94 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 94 Q C -0.936 175.165 176.000 0.169 0.000 1.007 94 Q CA -0.470 55.502 55.803 0.282 0.000 0.810 94 Q CB 1.577 30.541 28.738 0.376 0.000 1.264 94 Q HN 0.814 nan 8.270 nan 0.000 0.452 95 E N 3.226 123.491 120.200 0.109 0.000 2.199 95 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 95 E C -1.015 175.611 176.600 0.043 0.000 0.899 95 E CA -0.790 55.653 56.400 0.072 0.000 0.772 95 E CB 2.013 31.740 29.700 0.045 0.000 1.155 95 E HN 0.419 nan 8.360 nan 0.000 0.408 96 R N 1.024 121.560 120.500 0.060 0.000 2.771 96 R HA 0.515 4.855 4.340 -0.000 0.000 0.274 96 R C -1.040 175.287 176.300 0.045 0.000 0.987 96 R CA -0.862 55.260 56.100 0.037 0.000 0.908 96 R CB 2.394 32.736 30.300 0.071 0.000 1.213 96 R HN 0.396 nan 8.270 nan 0.000 0.468 97 T N 2.588 117.160 114.554 0.029 0.000 2.786 97 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 97 T C 0.027 174.653 174.700 -0.123 0.000 0.992 97 T CA -0.469 61.640 62.100 0.015 0.000 0.954 97 T CB 0.738 69.640 68.868 0.057 0.000 0.934 97 T HN 0.314 nan 8.240 nan 0.000 0.440 98 I N 2.908 123.368 120.570 -0.184 0.000 2.359 98 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 98 I C 0.119 175.965 176.117 -0.452 0.000 1.018 98 I CA -0.533 60.462 61.300 -0.508 0.000 1.173 98 I CB 1.268 38.885 38.000 -0.638 0.000 1.326 98 I HN 0.497 nan 8.210 nan 0.000 0.462 99 S N 6.431 121.874 115.700 -0.429 0.000 2.410 99 S HA 0.480 4.950 4.470 -0.000 0.000 0.304 99 S C -0.382 173.999 174.600 -0.366 0.000 1.095 99 S CA -0.483 57.543 58.200 -0.291 0.000 1.089 99 S CB 0.156 63.251 63.200 -0.177 0.000 0.968 99 S HN 0.242 nan 8.310 nan 0.000 0.480 100 F N 2.804 122.664 119.950 -0.149 0.000 2.445 100 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 100 F C 0.931 176.684 175.800 -0.079 0.000 1.101 100 F CA -0.670 57.284 58.000 -0.077 0.000 1.177 100 F CB 0.627 39.613 39.000 -0.022 0.000 1.110 100 F HN 0.381 nan 8.300 nan 0.000 0.522 101 K N 3.153 123.603 120.400 0.083 0.000 2.489 101 K HA -0.053 4.267 4.320 -0.000 0.000 0.278 101 K C -0.005 176.621 176.600 0.044 0.000 1.000 101 K CA 0.227 56.534 56.287 0.032 0.000 1.012 101 K CB 0.224 32.736 32.500 0.020 0.000 0.903 101 K HN 0.710 nan 8.250 nan 0.000 0.485 102 D N 1.603 122.008 120.400 0.007 0.000 2.911 102 D HA -0.212 4.428 4.640 -0.000 0.000 0.227 102 D C -0.560 175.737 176.300 -0.004 0.000 1.164 102 D CA 1.520 55.520 54.000 -0.000 0.000 0.782 102 D CB -0.542 40.265 40.800 0.012 0.000 1.094 102 D HN 0.704 nan 8.370 nan 0.000 0.425 103 D N -2.395 117.991 120.400 -0.023 0.000 3.236 103 D HA 0.559 5.199 4.640 -0.000 0.000 0.325 103 D C 0.714 176.850 176.300 -0.274 0.000 1.352 103 D CA 0.217 54.168 54.000 -0.082 0.000 0.979 103 D CB 0.394 41.207 40.800 0.023 0.000 1.410 103 D HN 0.010 nan 8.370 nan 0.000 0.588 104 G N -0.763 107.575 108.800 -0.770 0.000 2.553 104 G HA2 0.482 4.442 3.960 -0.000 0.000 0.278 104 G HA3 0.482 4.442 3.960 -0.000 0.000 0.278 104 G C -0.455 173.910 174.900 -0.893 0.000 1.349 104 G CA -0.205 44.072 45.100 -1.372 0.000 1.037 104 G HN 0.671 nan 8.290 nan 0.000 0.508 105 N N -2.888 115.448 118.700 -0.606 0.000 2.284 105 N HA 0.464 5.204 4.740 -0.000 0.000 0.289 105 N C -1.817 173.923 175.510 0.383 0.000 1.179 105 N CA -0.853 52.188 53.050 -0.015 0.000 0.774 105 N CB 1.556 40.018 38.487 -0.041 0.000 1.548 105 N HN 0.325 nan 8.380 nan 0.000 0.473 106 Y N 0.147 120.670 120.300 0.373 0.000 2.342 106 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 106 Y C 0.070 176.046 175.900 0.126 0.000 1.067 106 Y CA -1.018 57.256 58.100 0.289 0.000 1.128 106 Y CB 1.432 40.075 38.460 0.304 0.000 1.200 106 Y HN 0.404 nan 8.280 nan 0.000 0.464 107 K N 1.946 122.505 120.400 0.266 0.000 2.323 107 K HA 0.539 4.859 4.320 -0.000 0.000 0.259 107 K C -0.615 176.058 176.600 0.121 0.000 0.947 107 K CA -0.685 55.692 56.287 0.150 0.000 0.819 107 K CB 1.662 34.226 32.500 0.106 0.000 1.109 107 K HN 0.755 nan 8.250 nan 0.000 0.429 108 T N 0.045 114.663 114.554 0.106 0.000 2.863 108 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 108 T C -0.551 174.195 174.700 0.077 0.000 1.009 108 T CA -1.012 61.138 62.100 0.084 0.000 0.989 108 T CB 1.845 70.777 68.868 0.108 0.000 1.004 108 T HN 0.546 nan 8.240 nan 0.000 0.455 109 R N 1.341 121.879 120.500 0.062 0.000 2.513 109 R HA 0.728 5.068 4.340 -0.000 0.000 0.301 109 R C -1.423 174.919 176.300 0.069 0.000 0.968 109 R CA -0.628 55.513 56.100 0.067 0.000 0.872 109 R CB 1.495 31.826 30.300 0.052 0.000 1.177 109 R HN 0.996 nan 8.270 nan 0.000 0.444 110 A N 3.632 126.509 122.820 0.094 0.000 2.435 110 A HA 0.504 4.824 4.320 -0.000 0.000 0.304 110 A C -1.299 176.337 177.584 0.086 0.000 1.064 110 A CA -0.771 51.319 52.037 0.088 0.000 0.727 110 A CB 1.736 20.805 19.000 0.114 0.000 1.284 110 A HN 0.779 nan 8.150 nan 0.000 0.415 111 E N 0.735 120.961 120.200 0.042 0.000 2.176 111 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 111 E C -1.382 175.177 176.600 -0.067 0.000 0.893 111 E CA -0.688 55.715 56.400 0.004 0.000 0.761 111 E CB 2.267 31.972 29.700 0.008 0.000 1.133 111 E HN 0.330 nan 8.360 nan 0.000 0.409 112 V N 4.455 124.244 119.914 -0.209 0.000 2.378 112 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 112 V C -0.210 175.657 176.094 -0.379 0.000 1.016 112 V CA -0.533 61.557 62.300 -0.351 0.000 0.840 112 V CB 0.781 32.226 31.823 -0.629 0.000 0.994 112 V HN 0.687 nan 8.190 nan 0.000 0.431 113 K N 3.401 123.659 120.400 -0.236 0.000 2.578 113 K HA 0.605 4.925 4.320 -0.000 0.000 0.287 113 K C -1.588 174.914 176.600 -0.163 0.000 1.010 113 K CA -0.924 55.278 56.287 -0.141 0.000 0.889 113 K CB 1.479 33.950 32.500 -0.048 0.000 1.514 113 K HN 0.187 nan 8.250 nan 0.000 0.424 114 F N 1.528 121.454 119.950 -0.039 0.000 2.412 114 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 114 F C 0.277 176.060 175.800 -0.027 0.000 1.102 114 F CA 0.145 58.123 58.000 -0.038 0.000 1.196 114 F CB 1.116 40.078 39.000 -0.063 0.000 1.144 114 F HN 0.323 nan 8.300 nan 0.000 0.541 115 E N 2.976 123.262 120.200 0.144 0.000 2.207 115 E HA 0.367 4.717 4.350 -0.000 0.000 0.250 115 E C 0.688 177.354 176.600 0.111 0.000 0.890 115 E CA -0.031 56.426 56.400 0.094 0.000 0.749 115 E CB 1.162 30.888 29.700 0.042 0.000 1.193 115 E HN 0.811 nan 8.360 nan 0.000 0.423 116 G N 4.969 113.826 108.800 0.096 0.000 2.591 116 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.298 116 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.298 116 G C 0.587 175.554 174.900 0.112 0.000 1.195 116 G CA 0.637 45.776 45.100 0.066 0.000 0.989 116 G HN 0.603 nan 8.290 nan 0.000 0.551 117 D N 0.478 120.936 120.400 0.096 0.000 2.340 117 D HA 0.201 4.841 4.640 -0.000 0.000 0.220 117 D C 1.042 177.498 176.300 0.261 0.000 1.039 117 D CA 1.325 55.398 54.000 0.123 0.000 0.866 117 D CB -0.296 40.532 40.800 0.047 0.000 0.913 117 D HN 0.462 nan 8.370 nan 0.000 0.523 118 T N 1.746 116.432 114.554 0.221 0.000 2.795 118 T HA 0.267 4.617 4.350 -0.000 0.000 0.282 118 T C -0.253 174.410 174.700 -0.061 0.000 0.980 118 T CA -0.827 61.334 62.100 0.102 0.000 1.012 118 T CB 1.769 70.663 68.868 0.043 0.000 0.936 118 T HN 0.046 nan 8.240 nan 0.000 0.457 119 L N 5.417 126.489 121.223 -0.251 0.000 2.281 119 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 119 L C -0.870 175.899 176.870 -0.169 0.000 1.074 119 L CA -0.135 54.410 54.840 -0.491 0.000 0.817 119 L CB 0.460 42.292 42.059 -0.379 0.000 1.168 119 L HN 0.396 nan 8.230 nan 0.000 0.434 120 V N 5.339 125.150 119.914 -0.172 0.000 2.495 120 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 120 V C -0.134 175.925 176.094 -0.058 0.000 1.031 120 V CA -0.874 61.383 62.300 -0.071 0.000 0.871 120 V CB 1.936 33.731 31.823 -0.047 0.000 0.988 120 V HN 0.789 nan 8.190 nan 0.000 0.432 121 N N 3.995 122.696 118.700 0.001 0.000 2.524 121 N HA 0.385 5.125 4.740 -0.000 0.000 0.261 121 N C -0.692 174.845 175.510 0.043 0.000 0.998 121 N CA -0.466 52.599 53.050 0.025 0.000 0.915 121 N CB 1.072 39.606 38.487 0.078 0.000 1.187 121 N HN 0.595 nan 8.380 nan 0.000 0.507 122 R N 3.438 123.954 120.500 0.026 0.000 2.295 122 R HA 0.556 4.896 4.340 -0.000 0.000 0.324 122 R C -0.618 175.703 176.300 0.034 0.000 0.968 122 R CA -0.608 55.510 56.100 0.029 0.000 0.837 122 R CB 1.026 31.335 30.300 0.015 0.000 1.133 122 R HN 0.526 nan 8.270 nan 0.000 0.450 123 I N 1.485 122.074 120.570 0.031 0.000 2.647 123 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 123 I C -0.443 175.667 176.117 -0.012 0.000 1.078 123 I CA -0.684 60.630 61.300 0.025 0.000 1.048 123 I CB 2.537 40.560 38.000 0.038 0.000 1.239 123 I HN 0.380 nan 8.210 nan 0.000 0.421 124 E N 5.423 125.615 120.200 -0.014 0.000 2.171 124 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 124 E C -1.302 175.268 176.600 -0.051 0.000 0.916 124 E CA -0.735 55.636 56.400 -0.048 0.000 0.774 124 E CB 2.878 32.560 29.700 -0.031 0.000 1.128 124 E HN 0.398 nan 8.360 nan 0.000 0.403 125 L N 2.969 124.123 121.223 -0.114 0.000 2.362 125 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 125 L C -1.346 175.459 176.870 -0.109 0.000 0.998 125 L CA -0.806 53.966 54.840 -0.114 0.000 0.820 125 L CB 1.134 43.076 42.059 -0.195 0.000 1.270 125 L HN 0.280 nan 8.230 nan 0.000 0.415 126 K N 3.299 123.694 120.400 -0.009 0.000 2.463 126 K HA 0.741 5.061 4.320 -0.000 0.000 0.255 126 K C -0.782 175.927 176.600 0.181 0.000 0.942 126 K CA -0.327 55.987 56.287 0.046 0.000 0.814 126 K CB 1.996 34.526 32.500 0.050 0.000 1.122 126 K HN 0.660 nan 8.250 nan 0.000 0.425 127 G N 4.659 113.608 108.800 0.248 0.000 2.461 127 G HA2 0.691 4.651 3.960 -0.000 0.000 0.323 127 G HA3 0.691 4.651 3.960 -0.000 0.000 0.323 127 G C -0.810 174.366 174.900 0.460 0.000 1.229 127 G CA -0.798 44.642 45.100 0.567 0.000 0.941 127 G HN 0.724 nan 8.290 nan 0.000 0.477 128 I N -1.378 119.425 120.570 0.388 0.000 3.074 128 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 128 I C -0.566 175.550 176.117 -0.002 0.000 1.153 128 I CA -0.996 60.422 61.300 0.196 0.000 0.993 128 I CB 2.660 40.716 38.000 0.094 0.000 1.237 128 I HN 0.446 nan 8.210 nan 0.000 0.443 129 D N 1.260 121.663 120.400 0.004 0.000 2.945 129 D HA -0.195 4.445 4.640 -0.000 0.000 0.225 129 D C -0.602 175.592 176.300 -0.176 0.000 1.158 129 D CA 1.138 55.086 54.000 -0.087 0.000 0.805 129 D CB -1.274 39.442 40.800 -0.140 0.000 1.098 129 D HN 0.454 nan 8.370 nan 0.000 0.426 130 F N 0.717 120.685 119.950 0.028 0.000 2.389 130 F HA 0.227 4.754 4.527 -0.000 0.000 0.337 130 F C 1.629 177.428 175.800 -0.002 0.000 1.112 130 F CA -0.091 57.908 58.000 -0.002 0.000 1.192 130 F CB 0.700 39.692 39.000 -0.013 0.000 1.185 130 F HN -0.412 nan 8.300 nan 0.000 0.552 131 K N 2.049 122.549 120.400 0.168 0.000 2.297 131 K HA 0.095 4.415 4.320 -0.000 0.000 0.286 131 K C 0.539 177.193 176.600 0.090 0.000 1.053 131 K CA -0.198 56.144 56.287 0.092 0.000 0.940 131 K CB 1.015 33.546 32.500 0.052 0.000 1.019 131 K HN 0.548 nan 8.250 nan 0.000 0.475 132 E N 1.154 121.398 120.200 0.073 0.000 2.209 132 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 132 E C 0.206 176.821 176.600 0.025 0.000 0.993 132 E CA 1.208 57.641 56.400 0.056 0.000 0.819 132 E CB 0.094 29.831 29.700 0.061 0.000 0.745 132 E HN 0.446 nan 8.360 nan 0.000 0.477 133 D N -0.388 120.026 120.400 0.024 0.000 2.424 133 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 133 D C 0.535 176.840 176.300 0.008 0.000 1.150 133 D CA 0.143 54.151 54.000 0.013 0.000 0.831 133 D CB 0.209 41.018 40.800 0.015 0.000 0.981 133 D HN 0.107 nan 8.370 nan 0.000 0.500 134 G N -0.050 108.756 108.800 0.009 0.000 2.543 134 G HA2 0.018 3.978 3.960 -0.000 0.000 0.290 134 G HA3 0.018 3.978 3.960 -0.000 0.000 0.290 134 G C 1.078 175.959 174.900 -0.031 0.000 1.310 134 G CA -0.380 44.723 45.100 0.005 0.000 1.025 134 G HN -0.039 nan 8.290 nan 0.000 0.502 135 N N -0.839 117.842 118.700 -0.032 0.000 2.309 135 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 135 N C 1.960 177.372 175.510 -0.163 0.000 1.018 135 N CA 0.738 53.752 53.050 -0.059 0.000 0.876 135 N CB 0.004 38.483 38.487 -0.014 0.000 0.972 135 N HN 0.350 nan 8.380 nan 0.000 0.434 136 I N 0.635 121.064 120.570 -0.234 0.000 2.405 136 I HA -0.048 4.122 4.170 -0.000 0.000 0.236 136 I C 2.157 177.963 176.117 -0.517 0.000 1.071 136 I CA 0.548 61.581 61.300 -0.445 0.000 1.398 136 I CB -0.534 37.084 38.000 -0.636 0.000 1.162 136 I HN -0.067 nan 8.210 nan 0.000 0.432 137 L N 0.455 121.456 121.223 -0.370 0.000 2.275 137 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 137 L C 2.188 178.925 176.870 -0.222 0.000 1.119 137 L CA 1.122 55.762 54.840 -0.332 0.000 0.790 137 L CB -0.912 41.056 42.059 -0.152 0.000 0.919 137 L HN 0.427 nan 8.230 nan 0.000 0.443 138 G N -2.786 105.922 108.800 -0.152 0.000 2.985 138 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 138 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 138 G C 0.362 175.280 174.900 0.031 0.000 1.165 138 G CA -0.252 44.828 45.100 -0.034 0.000 0.776 138 G HN 0.545 nan 8.290 nan 0.000 0.541 139 H N -0.311 118.694 119.070 -0.107 0.000 2.672 139 H HA -0.109 4.447 4.556 -0.000 0.000 0.325 139 H C 0.499 175.797 175.328 -0.050 0.000 1.158 139 H CA 1.221 57.213 56.048 -0.094 0.000 1.134 139 H CB -1.107 28.598 29.762 -0.096 0.000 1.553 139 H HN 0.480 nan 8.280 nan 0.000 0.419 140 K N 0.792 121.197 120.400 0.009 0.000 2.440 140 K HA 0.291 4.611 4.320 -0.000 0.000 0.206 140 K C 0.627 177.247 176.600 0.034 0.000 1.025 140 K CA -0.031 56.273 56.287 0.027 0.000 1.135 140 K CB 1.075 33.582 32.500 0.012 0.000 0.856 140 K HN 0.162 nan 8.250 nan 0.000 0.502 141 L N 1.803 123.044 121.223 0.031 0.000 2.307 141 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 141 L C 0.339 177.272 176.870 0.106 0.000 1.051 141 L CA -0.716 54.156 54.840 0.053 0.000 0.804 141 L CB 1.170 43.228 42.059 -0.002 0.000 1.197 141 L HN 0.090 nan 8.230 nan 0.000 0.431 142 E N 0.966 121.236 120.200 0.116 0.000 2.404 142 E HA -0.076 4.274 4.350 -0.000 0.000 0.261 142 E C -0.926 175.800 176.600 0.209 0.000 1.074 142 E CA -0.052 56.438 56.400 0.149 0.000 0.917 142 E CB 0.609 30.380 29.700 0.119 0.000 0.965 142 E HN 0.345 nan 8.360 nan 0.000 0.433 143 Y N 4.417 124.774 120.300 0.096 0.000 2.623 143 Y HA 0.070 4.620 4.550 -0.000 0.000 0.341 143 Y C -0.799 175.174 175.900 0.121 0.000 1.292 143 Y CA -0.209 57.958 58.100 0.111 0.000 1.840 143 Y CB -0.907 37.600 38.460 0.078 0.000 1.865 143 Y HN 0.476 nan 8.280 nan 0.000 0.440 144 N N 1.382 120.085 118.700 0.004 0.000 3.106 144 N HA 0.441 5.181 4.740 -0.000 0.000 0.253 144 N C -2.248 173.360 175.510 0.163 0.000 1.506 144 N CA -0.975 52.087 53.050 0.020 0.000 0.876 144 N CB 1.179 39.706 38.487 0.066 0.000 1.452 144 N HN 0.102 nan 8.380 nan 0.000 0.542 145 F N 0.165 120.112 119.950 -0.005 0.000 2.630 145 F HA 0.478 5.005 4.527 0.000 0.000 0.325 145 F C -1.332 174.482 175.800 0.023 0.000 1.184 145 F CA -0.596 57.425 58.000 0.035 0.000 1.011 145 F CB 1.443 40.458 39.000 0.024 0.000 1.268 145 F HN 0.398 nan 8.300 nan 0.000 0.480 146 N N 2.703 121.239 118.700 -0.275 0.000 2.467 146 N HA 0.233 4.973 4.740 -0.000 0.000 0.262 146 N C -0.464 175.011 175.510 -0.059 0.000 1.234 146 N CA -0.203 52.765 53.050 -0.138 0.000 0.952 146 N CB 1.293 39.669 38.487 -0.185 0.000 1.158 146 N HN 0.483 nan 8.380 nan 0.000 0.463 147 S N -0.529 115.176 115.700 0.008 0.000 2.576 147 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 147 S C 0.699 175.289 174.600 -0.017 0.000 1.339 147 S CA -0.393 57.828 58.200 0.035 0.000 1.039 147 S CB 0.915 64.136 63.200 0.036 0.000 0.902 147 S HN 0.708 nan 8.310 nan 0.000 0.516 148 G N 1.873 110.665 108.800 -0.012 0.000 2.600 148 G HA2 0.490 4.450 3.960 -0.000 0.000 0.293 148 G HA3 0.490 4.450 3.960 -0.000 0.000 0.293 148 G C -1.968 172.872 174.900 -0.099 0.000 1.408 148 G CA -0.820 44.247 45.100 -0.056 0.000 0.782 148 G HN 0.532 nan 8.290 nan 0.000 0.482 149 N N -0.764 117.831 118.700 -0.175 0.000 2.314 149 N HA 0.599 5.339 4.740 -0.000 0.000 0.304 149 N C -0.930 174.273 175.510 -0.511 0.000 1.073 149 N CA -0.398 52.439 53.050 -0.355 0.000 0.822 149 N CB 2.395 40.490 38.487 -0.652 0.000 1.280 149 N HN 0.273 nan 8.380 nan 0.000 0.489 150 V N 2.924 122.501 119.914 -0.562 0.000 2.357 150 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 150 V C -0.963 174.904 176.094 -0.377 0.000 1.018 150 V CA -0.627 61.326 62.300 -0.578 0.000 0.841 150 V CB -0.034 31.367 31.823 -0.703 0.000 0.991 150 V HN 0.485 nan 8.190 nan 0.000 0.437 151 Y N 5.238 125.579 120.300 0.068 0.000 2.341 151 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 151 Y C 0.329 176.246 175.900 0.028 0.000 0.997 151 Y CA -0.479 57.657 58.100 0.060 0.000 1.149 151 Y CB 1.046 39.544 38.460 0.064 0.000 1.171 151 Y HN 0.442 nan 8.280 nan 0.000 0.494 152 I N 2.633 123.215 120.570 0.020 0.000 2.441 152 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 152 I C 0.042 176.136 176.117 -0.038 0.000 0.994 152 I CA -0.484 60.769 61.300 -0.078 0.000 1.144 152 I CB 2.151 39.975 38.000 -0.292 0.000 1.314 152 I HN 0.527 nan 8.210 nan 0.000 0.445 153 T N 3.935 118.486 114.554 -0.005 0.000 2.896 153 T HA 0.706 5.056 4.350 -0.000 0.000 0.297 153 T C -0.645 174.039 174.700 -0.027 0.000 1.108 153 T CA -0.427 61.683 62.100 0.017 0.000 1.004 153 T CB 1.593 70.486 68.868 0.041 0.000 1.159 153 T HN 0.653 nan 8.240 nan 0.000 0.499 154 A N 1.901 124.717 122.820 -0.007 0.000 2.407 154 A HA 0.496 4.816 4.320 -0.000 0.000 0.248 154 A C -0.043 177.508 177.584 -0.055 0.000 1.082 154 A CA -0.147 51.861 52.037 -0.048 0.000 0.785 154 A CB 0.167 19.164 19.000 -0.005 0.000 1.020 154 A HN 0.736 nan 8.150 nan 0.000 0.489 155 D N 1.181 121.523 120.400 -0.097 0.000 2.456 155 D HA 0.243 4.883 4.640 -0.000 0.000 0.287 155 D C 0.851 177.118 176.300 -0.056 0.000 1.186 155 D CA -0.234 53.724 54.000 -0.069 0.000 0.916 155 D CB 0.301 41.045 40.800 -0.093 0.000 1.029 155 D HN 0.544 nan 8.370 nan 0.000 0.498 156 K N 0.322 120.706 120.400 -0.027 0.000 2.103 156 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 156 K C 1.691 178.288 176.600 -0.005 0.000 1.048 156 K CA 1.169 57.449 56.287 -0.012 0.000 0.930 156 K CB 0.304 32.804 32.500 0.001 0.000 0.716 156 K HN 0.414 nan 8.250 nan 0.000 0.444 157 Q N 0.203 120.000 119.800 -0.004 0.000 2.224 157 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 157 Q C 0.950 176.952 176.000 0.003 0.000 0.970 157 Q CA 1.071 56.876 55.803 0.003 0.000 0.865 157 Q CB 0.275 29.017 28.738 0.006 0.000 0.922 157 Q HN 0.223 nan 8.270 nan 0.000 0.445 158 K N 0.118 120.514 120.400 -0.008 0.000 2.372 158 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 158 K C 0.074 176.674 176.600 -0.000 0.000 1.022 158 K CA -0.110 56.175 56.287 -0.005 0.000 1.125 158 K CB 0.317 32.807 32.500 -0.016 0.000 0.855 158 K HN 0.053 nan 8.250 nan 0.000 0.524 159 N N 1.013 119.713 118.700 -0.000 0.000 2.721 159 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 159 N C -0.418 175.110 175.510 0.031 0.000 1.072 159 N CA 1.072 54.139 53.050 0.027 0.000 0.710 159 N CB -0.893 37.628 38.487 0.057 0.000 0.993 159 N HN 0.523 nan 8.380 nan 0.000 0.547 160 G N -1.153 107.575 108.800 -0.120 0.000 2.976 160 G HA2 0.746 4.706 3.960 -0.000 0.000 0.276 160 G HA3 0.746 4.706 3.960 -0.000 0.000 0.276 160 G C -0.600 173.951 174.900 -0.583 0.000 1.207 160 G CA -0.291 44.547 45.100 -0.436 0.000 0.803 160 G HN 0.617 nan 8.290 nan 0.000 0.572 161 I N -2.997 117.135 120.570 -0.730 0.000 3.074 161 I HA 0.824 4.994 4.170 -0.000 0.000 0.310 161 I C -1.265 174.659 176.117 -0.320 0.000 1.153 161 I CA -1.245 59.745 61.300 -0.515 0.000 0.993 161 I CB 2.618 40.216 38.000 -0.670 0.000 1.237 161 I HN 0.331 nan 8.210 nan 0.000 0.443 162 K N 2.077 122.363 120.400 -0.191 0.000 2.385 162 K HA 0.900 5.220 4.320 -0.000 0.000 0.248 162 K C -1.190 175.386 176.600 -0.039 0.000 0.955 162 K CA -0.914 55.290 56.287 -0.138 0.000 0.816 162 K CB 2.434 34.902 32.500 -0.052 0.000 1.250 162 K HN 0.851 nan 8.250 nan 0.000 0.434 163 A N 1.829 124.648 122.820 -0.002 0.000 2.498 163 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 163 A C -1.545 176.198 177.584 0.266 0.000 1.075 163 A CA -0.897 51.247 52.037 0.178 0.000 0.714 163 A CB 1.150 20.318 19.000 0.281 0.000 1.299 163 A HN 0.809 nan 8.150 nan 0.000 0.407 164 N N -0.217 118.722 118.700 0.397 0.000 2.260 164 N HA 0.818 5.558 4.740 -0.000 0.000 0.293 164 N C -1.106 174.725 175.510 0.535 0.000 1.058 164 N CA -0.342 52.928 53.050 0.367 0.000 0.824 164 N CB 2.044 40.700 38.487 0.281 0.000 1.551 164 N HN 0.716 nan 8.380 nan 0.000 0.475 165 F N -1.872 118.187 119.950 0.182 0.000 2.770 165 F HA 0.563 5.090 4.527 -0.000 0.000 0.313 165 F C -1.691 174.155 175.800 0.076 0.000 1.154 165 F CA -1.156 56.922 58.000 0.131 0.000 0.923 165 F CB 1.378 40.398 39.000 0.033 0.000 1.301 165 F HN 0.031 nan 8.300 nan 0.000 0.449 166 K N 2.586 123.100 120.400 0.190 0.000 2.394 166 K HA 0.566 4.886 4.320 -0.000 0.000 0.260 166 K C -1.288 175.322 176.600 0.017 0.000 0.967 166 K CA -0.746 55.568 56.287 0.046 0.000 0.855 166 K CB 2.038 34.553 32.500 0.026 0.000 1.101 166 K HN 0.440 nan 8.250 nan 0.000 0.433 167 I N 3.149 123.681 120.570 -0.064 0.000 2.396 167 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 167 I C 0.178 176.105 176.117 -0.317 0.000 0.999 167 I CA -0.635 60.526 61.300 -0.232 0.000 1.310 167 I CB 1.181 39.006 38.000 -0.291 0.000 1.404 167 I HN 0.449 nan 8.210 nan 0.000 0.496 168 R N 5.240 125.526 120.500 -0.358 0.000 2.272 168 R HA 0.329 4.669 4.340 -0.000 0.000 0.323 168 R C -0.603 175.533 176.300 -0.273 0.000 1.002 168 R CA -0.561 55.396 56.100 -0.239 0.000 0.900 168 R CB 0.667 30.886 30.300 -0.135 0.000 1.151 168 R HN 0.447 nan 8.270 nan 0.000 0.507 169 H N 1.754 120.807 119.070 -0.028 0.000 2.646 169 H HA 0.155 4.711 4.556 -0.000 0.000 0.325 169 H C -0.011 175.324 175.328 0.012 0.000 1.075 169 H CA -0.298 55.747 56.048 -0.004 0.000 1.421 169 H CB 0.868 30.684 29.762 0.091 0.000 1.461 169 H HN 0.370 nan 8.280 nan 0.000 0.525 170 N N 3.540 122.319 118.700 0.132 0.000 2.497 170 N HA 0.127 4.867 4.740 -0.000 0.000 0.271 170 N C 0.376 175.943 175.510 0.095 0.000 1.142 170 N CA -0.066 53.036 53.050 0.087 0.000 0.965 170 N CB 1.255 39.781 38.487 0.065 0.000 1.077 170 N HN 0.440 nan 8.380 nan 0.000 0.462 171 I N 1.215 121.830 120.570 0.074 0.000 2.499 171 I HA 0.081 4.251 4.170 -0.000 0.000 0.296 171 I C 1.708 177.856 176.117 0.053 0.000 0.992 171 I CA -0.473 60.864 61.300 0.062 0.000 1.297 171 I CB 1.197 39.229 38.000 0.053 0.000 1.410 171 I HN 0.429 nan 8.210 nan 0.000 0.507 172 E N 2.240 122.470 120.200 0.049 0.000 2.160 172 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 172 E C 0.953 177.575 176.600 0.036 0.000 0.991 172 E CA 1.424 57.851 56.400 0.046 0.000 0.810 172 E CB -0.044 29.682 29.700 0.043 0.000 0.742 172 E HN 0.728 nan 8.360 nan 0.000 0.466 173 D N -1.000 119.419 120.400 0.032 0.000 2.363 173 D HA -0.022 4.618 4.640 -0.000 0.000 0.226 173 D C 1.265 177.580 176.300 0.025 0.000 1.020 173 D CA 0.900 54.916 54.000 0.026 0.000 0.892 173 D CB 0.300 41.113 40.800 0.023 0.000 0.900 173 D HN 0.243 nan 8.370 nan 0.000 0.531 174 G N -1.030 107.788 108.800 0.029 0.000 2.218 174 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 174 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 174 G C 0.472 175.387 174.900 0.025 0.000 0.994 174 G CA 0.279 45.394 45.100 0.026 0.000 0.637 174 G HN 0.591 nan 8.290 nan 0.000 0.505 175 S N -1.249 114.467 115.700 0.028 0.000 2.607 175 S HA 0.765 5.235 4.470 -0.000 0.000 0.272 175 S C 0.116 174.737 174.600 0.035 0.000 1.166 175 S CA 0.433 58.649 58.200 0.027 0.000 1.021 175 S CB 1.479 64.695 63.200 0.027 0.000 1.113 175 S HN 1.573 nan 8.310 nan 0.000 0.531 176 V N 1.406 121.342 119.914 0.037 0.000 2.841 176 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 176 V C -1.564 174.569 176.094 0.066 0.000 1.090 176 V CA -0.595 61.732 62.300 0.046 0.000 0.930 176 V CB 1.968 33.803 31.823 0.020 0.000 1.014 176 V HN 0.898 nan 8.190 nan 0.000 0.425 177 Q N 4.598 124.465 119.800 0.112 0.000 2.400 177 Q HA 0.513 4.853 4.340 -0.000 0.000 0.255 177 Q C -1.053 175.047 176.000 0.166 0.000 1.008 177 Q CA -0.254 55.647 55.803 0.162 0.000 0.841 177 Q CB 1.373 30.248 28.738 0.228 0.000 1.220 177 Q HN 0.890 nan 8.270 nan 0.000 0.474 178 L N 3.272 124.552 121.223 0.095 0.000 2.380 178 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 178 L C -0.948 175.927 176.870 0.009 0.000 1.138 178 L CA 0.364 55.219 54.840 0.025 0.000 0.832 178 L CB 0.916 42.972 42.059 -0.006 0.000 1.124 178 L HN 0.716 nan 8.230 nan 0.000 0.454 179 A N 4.512 127.274 122.820 -0.096 0.000 2.409 179 A HA 0.430 4.750 4.320 -0.000 0.000 0.300 179 A C -0.932 176.546 177.584 -0.177 0.000 1.273 179 A CA -0.736 51.103 52.037 -0.329 0.000 0.774 179 A CB 0.016 18.782 19.000 -0.391 0.000 1.144 179 A HN 0.711 nan 8.150 nan 0.000 0.472 180 D N 1.907 122.169 120.400 -0.230 0.000 2.348 180 D HA 0.289 4.929 4.640 -0.000 0.000 0.253 180 D C -0.590 175.567 176.300 -0.239 0.000 1.161 180 D CA 0.834 54.743 54.000 -0.151 0.000 0.876 180 D CB 0.653 41.374 40.800 -0.130 0.000 1.160 180 D HN 0.555 nan 8.370 nan 0.000 0.459 181 H N 1.416 120.227 119.070 -0.432 0.000 2.481 181 H HA 0.256 4.812 4.556 -0.000 0.000 0.333 181 H C -0.894 174.266 175.328 -0.281 0.000 1.066 181 H CA -0.511 55.217 56.048 -0.534 0.000 1.209 181 H CB 0.790 29.749 29.762 -1.338 0.000 1.445 181 H HN 0.294 nan 8.280 nan 0.000 0.488 182 Y N 2.469 122.668 120.300 -0.168 0.000 2.364 182 Y HA 0.380 4.930 4.550 0.000 0.000 0.340 182 Y C -0.841 175.057 175.900 -0.004 0.000 0.975 182 Y CA -0.793 57.268 58.100 -0.065 0.000 1.089 182 Y CB 1.462 39.889 38.460 -0.056 0.000 1.192 182 Y HN 0.646 nan 8.280 nan 0.000 0.454 183 Q N 4.854 124.365 119.800 -0.481 0.000 2.372 183 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 183 Q C -1.879 173.867 176.000 -0.425 0.000 1.078 183 Q CA -0.782 54.858 55.803 -0.272 0.000 0.806 183 Q CB 1.957 30.730 28.738 0.058 0.000 1.332 183 Q HN 0.804 nan 8.270 nan 0.000 0.435 184 Q N 2.381 122.027 119.800 -0.256 0.000 2.323 184 Q HA 0.469 4.809 4.340 -0.000 0.000 0.271 184 Q C -1.569 174.378 176.000 -0.087 0.000 1.048 184 Q CA -0.838 54.843 55.803 -0.203 0.000 0.792 184 Q CB 2.158 30.789 28.738 -0.179 0.000 1.280 184 Q HN 0.575 nan 8.270 nan 0.000 0.441 185 N N 0.862 119.475 118.700 -0.144 0.000 2.258 185 N HA 0.555 5.295 4.740 -0.000 0.000 0.299 185 N C -1.471 173.967 175.510 -0.120 0.000 1.047 185 N CA -0.428 52.571 53.050 -0.085 0.000 0.814 185 N CB 2.125 40.499 38.487 -0.189 0.000 1.413 185 N HN 0.504 nan 8.380 nan 0.000 0.478 186 T N -1.652 112.972 114.554 0.116 0.000 2.912 186 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 186 T C -3.083 171.807 174.700 0.318 0.000 1.052 186 T CA -2.115 60.079 62.100 0.157 0.000 0.996 186 T CB 2.161 71.080 68.868 0.085 0.000 1.070 186 T HN 0.083 nan 8.240 nan 0.000 0.465 187 P HA 0.362 nan 4.420 nan 0.000 0.271 187 P C 0.492 177.896 177.300 0.172 0.000 1.218 187 P CA -0.501 62.758 63.100 0.264 0.000 0.780 187 P CB 0.820 32.631 31.700 0.184 0.000 0.901 188 I N 0.404 121.060 120.570 0.142 0.000 2.494 188 I HA 0.044 4.214 4.170 -0.000 0.000 0.250 188 I C 1.646 177.804 176.117 0.069 0.000 1.112 188 I CA 0.870 62.227 61.300 0.094 0.000 1.438 188 I CB -0.566 37.479 38.000 0.074 0.000 1.111 188 I HN 0.412 nan 8.210 nan 0.000 0.431 189 G N -0.294 108.542 108.800 0.060 0.000 2.580 189 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.278 189 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.278 189 G C -0.259 174.666 174.900 0.043 0.000 1.212 189 G CA -0.053 45.073 45.100 0.042 0.000 0.939 189 G HN 0.140 nan 8.290 nan 0.000 0.513 190 D N -1.403 119.016 120.400 0.031 0.000 2.363 190 D HA 0.223 4.863 4.640 -0.000 0.000 0.214 190 D C 1.396 177.710 176.300 0.023 0.000 1.093 190 D CA 0.241 54.259 54.000 0.029 0.000 0.837 190 D CB -0.132 40.682 40.800 0.023 0.000 0.948 190 D HN 0.463 nan 8.370 nan 0.000 0.507 191 G N 0.506 109.317 108.800 0.019 0.000 2.563 191 G HA2 0.427 4.387 3.960 -0.000 0.000 0.283 191 G HA3 0.427 4.387 3.960 -0.000 0.000 0.283 191 G C -2.134 172.772 174.900 0.011 0.000 1.309 191 G CA -0.865 44.241 45.100 0.010 0.000 1.022 191 G HN 0.091 nan 8.290 nan 0.000 0.501 192 P HA 0.428 nan 4.420 nan 0.000 0.282 192 P C -0.418 176.872 177.300 -0.017 0.000 1.249 192 P CA -0.287 62.811 63.100 -0.002 0.000 0.806 192 P CB 1.570 33.263 31.700 -0.011 0.000 0.984 193 V N -0.461 119.451 119.914 -0.004 0.000 3.102 193 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 193 V C -0.436 175.657 176.094 -0.002 0.000 1.135 193 V CA -1.321 60.962 62.300 -0.028 0.000 1.022 193 V CB 1.658 33.494 31.823 0.021 0.000 1.056 193 V HN 0.288 nan 8.190 nan 0.000 0.436 194 L N 2.369 123.575 121.223 -0.029 0.000 2.290 194 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 194 L C -0.563 176.347 176.870 0.066 0.000 1.078 194 L CA -0.245 54.576 54.840 -0.030 0.000 0.815 194 L CB 0.974 42.959 42.059 -0.122 0.000 1.162 194 L HN 0.502 nan 8.230 nan 0.000 0.435 195 L N 6.372 127.615 121.223 0.033 0.000 2.262 195 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 195 L C -1.960 174.953 176.870 0.072 0.000 1.035 195 L CA -1.791 53.074 54.840 0.041 0.000 0.820 195 L CB 1.079 43.151 42.059 0.023 0.000 1.204 195 L HN 0.400 nan 8.230 nan 0.000 0.424 196 P HA 0.206 nan 4.420 nan 0.000 0.281 196 P C -0.932 176.547 177.300 0.298 0.000 1.249 196 P CA -0.598 62.696 63.100 0.323 0.000 0.810 196 P CB 1.144 33.072 31.700 0.380 0.000 1.008 197 D N 0.793 121.411 120.400 0.363 0.000 2.361 197 D HA 0.075 4.715 4.640 -0.000 0.000 0.239 197 D C 0.332 176.739 176.300 0.178 0.000 1.200 197 D CA 0.292 54.371 54.000 0.132 0.000 0.915 197 D CB 0.001 40.782 40.800 -0.032 0.000 1.170 197 D HN 0.246 nan 8.370 nan 0.000 0.444 198 N N 1.696 120.474 118.700 0.130 0.000 2.412 198 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 198 N C 0.116 175.756 175.510 0.217 0.000 1.232 198 N CA 0.514 53.653 53.050 0.148 0.000 0.880 198 N CB 0.183 38.734 38.487 0.107 0.000 1.076 198 N HN 0.480 nan 8.380 nan 0.000 0.458 199 H N -0.818 118.321 119.070 0.114 0.000 2.902 199 H HA 0.368 4.924 4.556 -0.000 0.000 0.297 199 H C -1.366 174.083 175.328 0.202 0.000 1.406 199 H CA -0.865 55.244 56.048 0.101 0.000 1.134 199 H CB 0.616 30.353 29.762 -0.041 0.000 1.833 199 H HN 0.540 nan 8.280 nan 0.000 0.527 200 Y N -0.381 119.900 120.300 -0.031 0.000 2.638 200 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 200 Y C -1.607 174.185 175.900 -0.179 0.000 1.084 200 Y CA -1.474 56.481 58.100 -0.242 0.000 1.068 200 Y CB 1.627 39.834 38.460 -0.422 0.000 1.294 200 Y HN 0.491 nan 8.280 nan 0.000 0.480 201 L N 2.497 123.634 121.223 -0.144 0.000 2.322 201 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 201 L C -0.210 176.611 176.870 -0.081 0.000 1.014 201 L CA -0.937 53.796 54.840 -0.180 0.000 0.815 201 L CB 1.989 43.942 42.059 -0.176 0.000 1.247 201 L HN 0.798 nan 8.230 nan 0.000 0.421 202 S N 1.879 117.543 115.700 -0.060 0.000 2.442 202 S HA 0.634 5.104 4.470 -0.000 0.000 0.297 202 S C -0.212 174.382 174.600 -0.009 0.000 1.131 202 S CA -0.468 57.743 58.200 0.018 0.000 1.092 202 S CB 0.917 64.170 63.200 0.088 0.000 0.998 202 S HN 0.692 nan 8.310 nan 0.000 0.478 203 T N 2.302 116.855 114.554 -0.002 0.000 2.885 203 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 203 T C -0.926 173.826 174.700 0.087 0.000 1.019 203 T CA -0.844 61.276 62.100 0.032 0.000 1.010 203 T CB 1.477 70.350 68.868 0.009 0.000 1.022 203 T HN 0.803 nan 8.240 nan 0.000 0.466 204 Q N 0.927 120.806 119.800 0.132 0.000 2.389 204 Q HA 0.749 5.089 4.340 -0.000 0.000 0.277 204 Q C -1.605 174.498 176.000 0.172 0.000 1.082 204 Q CA -1.080 54.819 55.803 0.161 0.000 0.810 204 Q CB 2.224 31.053 28.738 0.151 0.000 1.374 204 Q HN 0.591 nan 8.270 nan 0.000 0.422 205 S N 0.476 116.280 115.700 0.174 0.000 2.575 205 S HA 0.817 5.287 4.470 -0.000 0.000 0.278 205 S C -1.403 173.256 174.600 0.099 0.000 1.139 205 S CA -0.738 57.522 58.200 0.099 0.000 0.954 205 S CB 1.844 65.066 63.200 0.036 0.000 1.054 205 S HN 0.790 nan 8.310 nan 0.000 0.483 206 A N 2.716 125.563 122.820 0.046 0.000 2.304 206 A HA 0.792 5.112 4.320 -0.000 0.000 0.314 206 A C -1.257 176.311 177.584 -0.026 0.000 1.187 206 A CA -0.516 51.542 52.037 0.034 0.000 0.810 206 A CB 0.275 19.313 19.000 0.064 0.000 1.183 206 A HN 0.587 nan 8.150 nan 0.000 0.487 207 L N 2.518 123.696 121.223 -0.074 0.000 2.307 207 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 207 L C 0.661 177.524 176.870 -0.012 0.000 1.023 207 L CA 0.454 55.179 54.840 -0.191 0.000 0.810 207 L CB 1.674 43.368 42.059 -0.608 0.000 1.231 207 L HN 0.891 nan 8.230 nan 0.000 0.423 208 S N 1.694 117.466 115.700 0.120 0.000 2.794 208 S HA 0.823 5.293 4.470 -0.000 0.000 0.299 208 S C -1.126 173.587 174.600 0.189 0.000 1.179 208 S CA -1.102 57.225 58.200 0.211 0.000 0.838 208 S CB 2.166 65.427 63.200 0.101 0.000 1.206 208 S HN 0.279 nan 8.310 nan 0.000 0.523 209 K N 0.841 121.304 120.400 0.105 0.000 2.328 209 K HA 0.478 4.798 4.320 -0.000 0.000 0.246 209 K C -1.592 175.107 176.600 0.165 0.000 0.955 209 K CA -0.580 55.770 56.287 0.105 0.000 0.817 209 K CB 1.579 34.072 32.500 -0.013 0.000 1.208 209 K HN 0.766 nan 8.250 nan 0.000 0.432 210 D N 3.555 124.131 120.400 0.293 0.000 2.352 210 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 210 D C -1.422 174.898 176.300 0.033 0.000 1.224 210 D CA -2.000 52.038 54.000 0.064 0.000 0.879 210 D CB 1.024 41.753 40.800 -0.118 0.000 1.057 210 D HN 0.090 nan 8.370 nan 0.000 0.491 211 P HA -0.079 nan 4.420 nan 0.000 0.228 211 P C 0.420 177.713 177.300 -0.011 0.000 1.151 211 P CA 0.589 63.696 63.100 0.013 0.000 0.770 211 P CB 0.517 32.220 31.700 0.005 0.000 0.786 212 N N -0.357 118.318 118.700 -0.041 0.000 2.236 212 N HA 0.009 4.749 4.740 -0.000 0.000 0.196 212 N C 0.316 175.777 175.510 -0.081 0.000 1.114 212 N CA 0.199 53.218 53.050 -0.050 0.000 0.859 212 N CB 0.216 38.674 38.487 -0.048 0.000 0.982 212 N HN 0.165 nan 8.380 nan 0.000 0.493 213 E N 1.320 121.436 120.200 -0.141 0.000 2.223 213 E HA 0.135 4.485 4.350 -0.000 0.000 0.282 213 E C 0.407 176.949 176.600 -0.098 0.000 1.046 213 E CA 0.143 56.398 56.400 -0.243 0.000 0.857 213 E CB 0.752 30.016 29.700 -0.728 0.000 1.055 213 E HN -0.054 nan 8.360 nan 0.000 0.409 214 K N 3.063 123.433 120.400 -0.051 0.000 2.379 214 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 214 K C 0.247 176.878 176.600 0.052 0.000 1.031 214 K CA 0.097 56.390 56.287 0.011 0.000 1.037 214 K CB 0.355 32.856 32.500 0.001 0.000 0.824 214 K HN 0.345 nan 8.250 nan 0.000 0.516 215 R N 1.402 121.928 120.500 0.043 0.000 2.615 215 R HA 0.038 4.378 4.340 -0.000 0.000 0.270 215 R C -0.214 176.249 176.300 0.271 0.000 1.081 215 R CA -0.523 55.645 56.100 0.113 0.000 1.154 215 R CB 0.309 30.660 30.300 0.085 0.000 1.063 215 R HN -0.057 nan 8.270 nan 0.000 0.519 216 D N 2.136 122.696 120.400 0.267 0.000 2.401 216 D HA 0.006 4.646 4.640 -0.000 0.000 0.254 216 D C -0.438 176.177 176.300 0.525 0.000 1.192 216 D CA 0.721 54.938 54.000 0.361 0.000 0.885 216 D CB 0.279 41.259 40.800 0.300 0.000 1.147 216 D HN 0.548 nan 8.370 nan 0.000 0.478 217 H N 1.446 120.600 119.070 0.139 0.000 2.932 217 H HA 0.480 5.036 4.556 0.000 0.000 0.307 217 H C -1.679 173.119 175.328 -0.884 0.000 1.391 217 H CA -1.109 54.762 56.048 -0.295 0.000 1.130 217 H CB 0.864 30.550 29.762 -0.127 0.000 1.836 217 H HN 0.396 nan 8.280 nan 0.000 0.522 218 M N 2.397 121.466 119.600 -0.886 0.000 2.238 218 M HA 0.401 4.881 4.480 -0.000 0.000 0.278 218 M C -2.031 174.207 176.300 -0.103 0.000 1.040 218 M CA -0.736 54.196 55.300 -0.613 0.000 0.969 218 M CB 1.853 33.949 32.600 -0.841 0.000 1.694 218 M HN 0.389 nan 8.290 nan 0.000 0.472 219 V N 5.262 125.175 119.914 -0.001 0.000 2.439 219 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 219 V C -0.799 175.299 176.094 0.006 0.000 1.039 219 V CA -0.664 61.644 62.300 0.014 0.000 0.913 219 V CB 1.457 33.298 31.823 0.030 0.000 0.983 219 V HN 0.751 nan 8.190 nan 0.000 0.460 220 L N 6.212 127.437 121.223 0.003 0.000 2.381 220 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 220 L C -1.059 175.768 176.870 -0.072 0.000 0.988 220 L CA -0.419 54.416 54.840 -0.009 0.000 0.824 220 L CB 1.664 43.785 42.059 0.104 0.000 1.263 220 L HN 0.617 nan 8.230 nan 0.000 0.410 221 L N 4.646 125.813 121.223 -0.094 0.000 2.325 221 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 221 L C -0.937 175.806 176.870 -0.212 0.000 1.004 221 L CA 0.217 54.953 54.840 -0.173 0.000 0.823 221 L CB 1.407 43.402 42.059 -0.107 0.000 1.236 221 L HN 0.703 nan 8.230 nan 0.000 0.415 222 E N 4.461 124.447 120.200 -0.358 0.000 2.293 222 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 222 E C -1.723 174.581 176.600 -0.492 0.000 0.879 222 E CA -0.516 55.717 56.400 -0.277 0.000 0.756 222 E CB 2.207 31.809 29.700 -0.164 0.000 1.208 222 E HN 0.430 nan 8.360 nan 0.000 0.428 223 F N 1.134 121.088 119.950 0.006 0.000 2.507 223 F HA 0.451 4.978 4.527 0.000 0.000 0.325 223 F C -0.385 175.416 175.800 0.002 0.000 1.116 223 F CA -0.873 57.138 58.000 0.017 0.000 0.930 223 F CB 1.723 40.738 39.000 0.025 0.000 1.146 223 F HN 0.073 nan 8.300 nan 0.000 0.447 224 V N 1.986 121.988 119.914 0.147 0.000 2.638 224 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 224 V C -0.642 175.460 176.094 0.013 0.000 1.052 224 V CA -0.648 61.680 62.300 0.046 0.000 0.885 224 V CB 2.160 33.973 31.823 -0.015 0.000 0.999 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 3.299 117.823 114.554 -0.050 0.000 2.848 225 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 225 T C 0.026 174.566 174.700 -0.266 0.000 0.995 225 T CA -0.323 61.704 62.100 -0.123 0.000 0.970 225 T CB 1.814 70.637 68.868 -0.076 0.000 0.976 225 T HN 0.987 nan 8.240 nan 0.000 0.441 226 A N 2.249 124.799 122.820 -0.450 0.000 2.388 226 A HA 0.853 5.173 4.320 -0.000 0.000 0.257 226 A C 0.292 177.582 177.584 -0.490 0.000 1.095 226 A CA -0.313 51.358 52.037 -0.610 0.000 0.791 226 A CB 0.070 18.297 19.000 -1.288 0.000 1.029 226 A HN 1.213 nan 8.150 nan 0.000 0.489 227 A N 0.147 122.600 122.820 -0.612 0.000 2.583 227 A HA 0.840 5.160 4.320 -0.000 0.000 0.289 227 A C 0.561 177.812 177.584 -0.556 0.000 1.151 227 A CA -0.013 51.683 52.037 -0.569 0.000 0.695 227 A CB 0.550 19.193 19.000 -0.594 0.000 1.290 227 A HN 2.586 nan 8.150 nan 0.000 0.419 228 G N -1.353 107.327 108.800 -0.200 0.000 2.229 228 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.189 228 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.189 228 G C -0.172 174.772 174.900 0.073 0.000 1.000 228 G CA 0.139 45.269 45.100 0.049 0.000 0.663 228 G HN 0.992 nan 8.290 nan 0.000 0.493 229 I N 2.340 122.937 120.570 0.046 0.000 2.439 229 I HA 0.555 4.725 4.170 -0.000 0.000 0.283 229 I C -0.044 176.164 176.117 0.151 0.000 1.023 229 I CA -0.385 60.947 61.300 0.053 0.000 1.100 229 I CB 2.029 39.979 38.000 -0.083 0.000 1.238 229 I HN 0.079 nan 8.210 nan 0.000 0.445 230 T N 0.000 114.594 114.554 0.067 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 230 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658