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 3ir8_1_A DATA FIRST_RESID 3 DATA SEQUENCE VIAKQMTYKV YMSGTVNGHY FEVEGDGKGK PYEGEQTVKL TVTKGGPLPF DATA SEQUENCE AWDILSPQLX XXSIPFTKYP EDIPDYFKQS FPEGYTWERS MNFEDGAVCT DATA SEQUENCE VSNDSSIQGN CFIYNVKISG ENFPPNGPVM QKKTQGWEPS TERLFARDGM DATA SEQUENCE LIGNDYMALK LEGGGHYLCE FKSTYKAKKP VRMPGRHEID RKLDVTSHNR DATA SEQUENCE DYTSVEQCEI AIARHS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.079 176.094 -0.025 0.000 1.182 3 V CA 0.000 62.309 62.300 0.016 0.000 1.235 3 V CB 0.000 31.866 31.823 0.071 0.000 1.184 4 I N 2.461 123.060 120.570 0.048 0.000 2.359 4 I HA 0.691 4.861 4.170 0.000 0.000 0.284 4 I C 0.409 176.632 176.117 0.178 0.000 1.018 4 I CA -0.339 60.988 61.300 0.045 0.000 1.173 4 I CB 1.316 39.360 38.000 0.073 0.000 1.326 4 I HN 0.615 nan 8.210 nan 0.000 0.462 5 A N 4.775 127.651 122.820 0.094 0.000 2.272 5 A HA 0.289 4.609 4.320 0.000 0.000 0.275 5 A C 1.325 179.068 177.584 0.265 0.000 1.096 5 A CA -0.472 51.651 52.037 0.144 0.000 0.822 5 A CB 0.612 19.646 19.000 0.056 0.000 1.088 5 A HN 0.569 nan 8.150 nan 0.000 0.495 6 K N -0.489 120.050 120.400 0.232 0.000 2.147 6 K HA -0.015 4.305 4.320 0.000 0.000 0.205 6 K C 0.795 177.525 176.600 0.216 0.000 1.049 6 K CA 1.553 58.002 56.287 0.269 0.000 0.936 6 K CB -0.269 32.319 32.500 0.147 0.000 0.722 6 K HN 0.705 nan 8.250 nan 0.000 0.446 7 Q N -0.293 119.602 119.800 0.157 0.000 2.333 7 Q HA 0.575 4.915 4.340 0.000 0.000 0.268 7 Q C -0.552 175.537 176.000 0.148 0.000 1.007 7 Q CA -0.466 55.434 55.803 0.160 0.000 0.810 7 Q CB 1.655 30.463 28.738 0.116 0.000 1.264 7 Q HN 0.246 nan 8.270 nan 0.000 0.452 8 M N 1.252 120.999 119.600 0.245 0.000 2.658 8 M HA 0.663 5.143 4.480 0.000 0.000 0.295 8 M C 0.199 176.717 176.300 0.362 0.000 1.248 8 M CA -0.655 54.783 55.300 0.231 0.000 0.843 8 M CB 2.311 35.020 32.600 0.182 0.000 1.749 8 M HN 0.861 nan 8.290 nan 0.000 0.464 9 T N -1.191 113.520 114.554 0.262 0.000 2.883 9 T HA 0.905 5.255 4.350 0.000 0.000 0.284 9 T C -1.022 173.926 174.700 0.413 0.000 1.041 9 T CA -0.537 61.708 62.100 0.241 0.000 1.007 9 T CB 2.148 71.055 68.868 0.065 0.000 1.220 9 T HN 0.694 nan 8.240 nan 0.000 0.552 10 Y N -2.218 118.167 120.300 0.142 0.000 2.638 10 Y HA 0.825 5.376 4.550 0.001 0.000 0.335 10 Y C -1.632 174.252 175.900 -0.027 0.000 1.155 10 Y CA -1.451 56.688 58.100 0.065 0.000 1.046 10 Y CB 1.280 39.820 38.460 0.133 0.000 1.303 10 Y HN 0.511 nan 8.280 nan 0.000 0.460 11 K N 1.851 122.340 120.400 0.150 0.000 2.324 11 K HA 0.669 4.989 4.320 0.000 0.000 0.253 11 K C -1.664 174.937 176.600 0.003 0.000 0.932 11 K CA -0.936 55.328 56.287 -0.038 0.000 0.799 11 K CB 2.703 35.140 32.500 -0.105 0.000 1.154 11 K HN 0.722 nan 8.250 nan 0.000 0.425 12 V N 4.231 124.106 119.914 -0.065 0.000 2.604 12 V HA 0.572 4.692 4.120 0.000 0.000 0.305 12 V C -1.776 174.149 176.094 -0.281 0.000 1.043 12 V CA -0.638 61.709 62.300 0.078 0.000 0.888 12 V CB 1.157 33.224 31.823 0.407 0.000 0.995 12 V HN 0.622 nan 8.190 nan 0.000 0.429 13 Y N 6.363 126.783 120.300 0.201 0.000 2.350 13 Y HA 0.666 5.215 4.550 -0.000 0.000 0.338 13 Y C 0.073 176.044 175.900 0.119 0.000 0.961 13 Y CA -0.603 57.582 58.100 0.142 0.000 1.100 13 Y CB 2.024 40.545 38.460 0.103 0.000 1.179 13 Y HN 0.677 nan 8.280 nan 0.000 0.454 14 M N 3.769 123.507 119.600 0.229 0.000 2.395 14 M HA 0.737 5.217 4.480 0.000 0.000 0.307 14 M C -1.188 175.133 176.300 0.034 0.000 1.091 14 M CA -0.376 55.005 55.300 0.134 0.000 0.919 14 M CB 1.632 34.333 32.600 0.169 0.000 1.662 14 M HN 0.708 nan 8.290 nan 0.000 0.440 15 S N 2.736 118.388 115.700 -0.081 0.000 2.599 15 S HA 1.058 5.528 4.470 0.000 0.000 0.294 15 S C -0.554 173.749 174.600 -0.495 0.000 1.094 15 S CA -0.346 57.664 58.200 -0.317 0.000 0.931 15 S CB 2.122 65.276 63.200 -0.076 0.000 1.093 15 S HN 1.152 nan 8.310 nan 0.000 0.488 16 G N 0.058 108.247 108.800 -1.019 0.000 2.506 16 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 16 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 16 G C -1.666 172.871 174.900 -0.605 0.000 1.425 16 G CA -0.667 44.008 45.100 -0.709 0.000 0.788 16 G HN 0.852 nan 8.290 nan 0.000 0.490 17 T N -0.091 114.433 114.554 -0.049 0.000 2.879 17 T HA 0.622 4.972 4.350 0.000 0.000 0.290 17 T C -0.953 173.866 174.700 0.198 0.000 0.993 17 T CA -0.430 61.776 62.100 0.176 0.000 0.975 17 T CB 1.835 70.808 68.868 0.174 0.000 0.981 17 T HN 0.639 nan 8.240 nan 0.000 0.439 18 V N 3.739 123.796 119.914 0.237 0.000 2.577 18 V HA 0.401 4.521 4.120 0.000 0.000 0.303 18 V C 0.053 176.216 176.094 0.115 0.000 1.042 18 V CA -1.041 61.265 62.300 0.009 0.000 0.872 18 V CB 1.501 32.934 31.823 -0.650 0.000 0.998 18 V HN 0.989 nan 8.190 nan 0.000 0.423 19 N N 3.832 122.615 118.700 0.139 0.000 2.716 19 N HA -0.216 4.524 4.740 0.000 0.000 0.250 19 N C 1.157 176.769 175.510 0.170 0.000 1.033 19 N CA 1.881 55.023 53.050 0.154 0.000 0.727 19 N CB -0.941 37.649 38.487 0.173 0.000 0.950 19 N HN 1.527 nan 8.380 nan 0.000 0.541 20 G N -1.761 107.139 108.800 0.167 0.000 2.179 20 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 20 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 20 G C -0.104 174.934 174.900 0.229 0.000 0.977 20 G CA 0.592 45.791 45.100 0.166 0.000 0.641 20 G HN 0.852 nan 8.290 nan 0.000 0.533 21 H N -0.435 118.774 119.070 0.231 0.000 2.652 21 H HA 0.587 5.143 4.556 -0.000 0.000 0.298 21 H C -0.236 175.345 175.328 0.422 0.000 1.076 21 H CA -0.816 55.419 56.048 0.311 0.000 1.360 21 H CB 0.333 30.305 29.762 0.349 0.000 1.421 21 H HN 0.238 nan 8.280 nan 0.000 0.464 22 Y N 6.912 127.171 120.300 -0.068 0.000 2.299 22 Y HA 0.338 4.888 4.550 -0.000 0.000 0.326 22 Y C -1.242 174.767 175.900 0.182 0.000 1.164 22 Y CA -0.717 57.392 58.100 0.015 0.000 1.234 22 Y CB 0.235 38.647 38.460 -0.081 0.000 1.219 22 Y HN 0.610 nan 8.280 nan 0.000 0.497 23 F N 1.111 120.607 119.950 -0.757 0.000 2.711 23 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 23 F C -1.723 173.755 175.800 -0.536 0.000 1.141 23 F CA -1.277 56.475 58.000 -0.413 0.000 0.941 23 F CB 1.489 40.510 39.000 0.035 0.000 1.349 23 F HN 0.373 nan 8.300 nan 0.000 0.464 24 E N 0.918 121.083 120.200 -0.059 0.000 2.314 24 E HA 0.709 5.059 4.350 0.000 0.000 0.272 24 E C -1.749 174.988 176.600 0.229 0.000 0.884 24 E CA -1.187 55.214 56.400 0.002 0.000 0.753 24 E CB 3.296 33.020 29.700 0.040 0.000 1.213 24 E HN 0.525 nan 8.360 nan 0.000 0.432 25 V N 1.778 121.841 119.914 0.248 0.000 2.709 25 V HA 0.373 4.493 4.120 0.000 0.000 0.308 25 V C -0.727 175.506 176.094 0.231 0.000 1.062 25 V CA -0.727 61.743 62.300 0.283 0.000 0.901 25 V CB 2.066 34.097 31.823 0.346 0.000 1.003 25 V HN 0.677 nan 8.190 nan 0.000 0.425 26 E N 1.899 122.215 120.200 0.192 0.000 2.222 26 E HA 0.745 5.095 4.350 0.000 0.000 0.267 26 E C -0.461 176.174 176.600 0.057 0.000 0.884 26 E CA -0.483 55.978 56.400 0.101 0.000 0.764 26 E CB 2.179 31.957 29.700 0.130 0.000 1.169 26 E HN 0.890 nan 8.360 nan 0.000 0.413 27 G N 2.722 111.504 108.800 -0.031 0.000 2.563 27 G HA2 0.388 4.348 3.960 0.000 0.000 0.302 27 G HA3 0.388 4.348 3.960 0.000 0.000 0.302 27 G C -1.330 173.508 174.900 -0.104 0.000 1.301 27 G CA -0.541 44.559 45.100 -0.001 0.000 0.965 27 G HN 0.517 nan 8.290 nan 0.000 0.480 28 D N 0.108 120.426 120.400 -0.137 0.000 2.492 28 D HA 0.543 5.183 4.640 0.000 0.000 0.248 28 D C 0.013 176.079 176.300 -0.389 0.000 1.101 28 D CA -0.059 53.809 54.000 -0.220 0.000 0.840 28 D CB 2.254 42.974 40.800 -0.134 0.000 1.209 28 D HN 0.582 nan 8.370 nan 0.000 0.524 29 G N 1.107 109.453 108.800 -0.755 0.000 2.600 29 G HA2 0.757 4.717 3.960 0.000 0.000 0.303 29 G HA3 0.757 4.717 3.960 0.000 0.000 0.303 29 G C -0.896 173.659 174.900 -0.575 0.000 1.253 29 G CA -0.695 43.744 45.100 -1.101 0.000 0.974 29 G HN 0.447 nan 8.290 nan 0.000 0.483 30 K N -1.100 119.082 120.400 -0.365 0.000 2.575 30 K HA 0.810 5.130 4.320 0.000 0.000 0.279 30 K C -0.583 175.972 176.600 -0.075 0.000 0.969 30 K CA -0.784 55.454 56.287 -0.082 0.000 0.868 30 K CB 1.904 34.383 32.500 -0.035 0.000 1.457 30 K HN 1.491 nan 8.250 nan 0.000 0.426 31 G N 0.872 109.782 108.800 0.182 0.000 2.342 31 G HA2 0.297 4.257 3.960 0.000 0.000 0.297 31 G HA3 0.297 4.257 3.960 0.000 0.000 0.297 31 G C -1.908 173.293 174.900 0.502 0.000 1.313 31 G CA -1.057 44.187 45.100 0.241 0.000 0.830 31 G HN 0.366 nan 8.290 nan 0.000 0.506 32 K N 1.487 122.149 120.400 0.437 0.000 2.473 32 K HA 0.333 4.653 4.320 0.000 0.000 0.246 32 K C -1.909 174.876 176.600 0.309 0.000 1.011 32 K CA -1.739 54.746 56.287 0.329 0.000 0.984 32 K CB 2.752 35.386 32.500 0.223 0.000 1.250 32 K HN 0.070 nan 8.250 nan 0.000 0.454 33 P HA -0.152 nan 4.420 nan 0.000 0.218 33 P C 0.342 177.495 177.300 -0.245 0.000 1.148 33 P CA 1.209 64.154 63.100 -0.258 0.000 0.822 33 P CB 0.087 31.377 31.700 -0.684 0.000 0.784 34 Y N -0.472 119.879 120.300 0.084 0.000 2.546 34 Y HA 0.039 4.589 4.550 -0.000 0.000 0.287 34 Y C 1.956 177.908 175.900 0.087 0.000 1.158 34 Y CA 0.478 58.628 58.100 0.083 0.000 1.307 34 Y CB -0.408 38.091 38.460 0.065 0.000 1.036 34 Y HN -0.023 nan 8.280 nan 0.000 0.532 35 E N -0.887 119.435 120.200 0.203 0.000 2.489 35 E HA 0.190 4.540 4.350 0.000 0.000 0.204 35 E C 1.628 178.298 176.600 0.118 0.000 1.006 35 E CA 0.647 57.137 56.400 0.150 0.000 0.936 35 E CB 0.454 30.239 29.700 0.142 0.000 1.002 35 E HN 0.366 nan 8.360 nan 0.000 0.488 36 G N 2.180 111.058 108.800 0.130 0.000 2.147 36 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 36 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 36 G C -0.183 174.792 174.900 0.125 0.000 1.005 36 G CA 0.351 45.516 45.100 0.109 0.000 0.713 36 G HN 0.269 nan 8.290 nan 0.000 0.515 37 E N 0.033 120.336 120.200 0.171 0.000 2.199 37 E HA 0.634 4.984 4.350 0.000 0.000 0.269 37 E C 0.221 176.883 176.600 0.103 0.000 0.899 37 E CA -0.625 55.847 56.400 0.119 0.000 0.772 37 E CB 1.248 31.010 29.700 0.105 0.000 1.155 37 E HN 0.655 nan 8.360 nan 0.000 0.408 38 Q N 0.268 120.067 119.800 -0.003 0.000 2.633 38 Q HA 0.614 4.954 4.340 0.000 0.000 0.289 38 Q C -1.314 174.644 176.000 -0.070 0.000 0.940 38 Q CA -1.078 54.640 55.803 -0.143 0.000 0.785 38 Q CB 1.888 30.352 28.738 -0.456 0.000 1.467 38 Q HN 0.522 nan 8.270 nan 0.000 0.401 39 T N -1.940 112.559 114.554 -0.091 0.000 2.883 39 T HA 0.796 5.146 4.350 0.000 0.000 0.301 39 T C -1.223 173.416 174.700 -0.101 0.000 1.158 39 T CA -0.767 61.303 62.100 -0.050 0.000 1.007 39 T CB 1.920 70.762 68.868 -0.043 0.000 1.186 39 T HN 0.811 nan 8.240 nan 0.000 0.499 40 V N 0.598 120.483 119.914 -0.050 0.000 3.012 40 V HA 0.684 4.804 4.120 0.000 0.000 0.307 40 V C -1.867 174.208 176.094 -0.032 0.000 1.166 40 V CA -0.944 61.295 62.300 -0.102 0.000 0.974 40 V CB 2.312 34.150 31.823 0.025 0.000 1.040 40 V HN 1.036 nan 8.190 nan 0.000 0.428 41 K N 5.936 126.301 120.400 -0.059 0.000 2.307 41 K HA 0.716 5.036 4.320 0.000 0.000 0.263 41 K C -1.501 175.105 176.600 0.010 0.000 0.973 41 K CA -0.454 55.814 56.287 -0.032 0.000 0.846 41 K CB 1.947 34.414 32.500 -0.055 0.000 1.100 41 K HN 0.484 nan 8.250 nan 0.000 0.438 42 L N 1.587 122.839 121.223 0.048 0.000 2.334 42 L HA 0.500 4.841 4.340 0.000 0.000 0.273 42 L C -0.240 176.678 176.870 0.080 0.000 1.013 42 L CA -0.567 54.354 54.840 0.135 0.000 0.816 42 L CB 2.188 44.458 42.059 0.351 0.000 1.278 42 L HN 0.536 nan 8.230 nan 0.000 0.431 43 T N 1.191 115.819 114.554 0.124 0.000 2.841 43 T HA 0.384 4.734 4.350 0.000 0.000 0.285 43 T C -0.427 174.380 174.700 0.179 0.000 0.991 43 T CA -0.493 61.669 62.100 0.104 0.000 0.966 43 T CB 1.787 70.698 68.868 0.072 0.000 0.962 43 T HN 0.163 nan 8.240 nan 0.000 0.438 44 V N 4.463 124.489 119.914 0.187 0.000 2.415 44 V HA 0.140 4.260 4.120 0.000 0.000 0.267 44 V C 1.794 177.988 176.094 0.166 0.000 1.042 44 V CA 0.283 62.719 62.300 0.227 0.000 1.000 44 V CB 0.312 32.266 31.823 0.218 0.000 1.015 44 V HN 1.171 nan 8.190 nan 0.000 0.478 45 T N 1.427 116.084 114.554 0.172 0.000 3.057 45 T HA 0.164 4.514 4.350 0.000 0.000 0.254 45 T C 0.497 175.280 174.700 0.138 0.000 1.094 45 T CA 0.137 62.321 62.100 0.140 0.000 1.088 45 T CB 0.276 69.229 68.868 0.142 0.000 0.934 45 T HN 0.514 nan 8.240 nan 0.000 0.497 46 K N -0.498 119.998 120.400 0.160 0.000 2.523 46 K HA 0.486 4.806 4.320 0.000 0.000 0.257 46 K C 0.301 177.019 176.600 0.197 0.000 0.932 46 K CA -0.118 56.265 56.287 0.160 0.000 0.812 46 K CB 1.313 33.911 32.500 0.164 0.000 1.326 46 K HN 0.182 nan 8.250 nan 0.000 0.433 47 G N 1.491 110.414 108.800 0.204 0.000 2.157 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 47 G C 0.287 175.397 174.900 0.349 0.000 0.979 47 G CA -0.037 45.241 45.100 0.297 0.000 0.650 47 G HN 0.894 nan 8.290 nan 0.000 0.529 48 G N 0.486 109.407 108.800 0.203 0.000 2.476 48 G HA2 0.654 4.614 3.960 0.000 0.000 0.269 48 G HA3 0.654 4.614 3.960 0.000 0.000 0.269 48 G C -1.094 173.862 174.900 0.094 0.000 1.195 48 G CA -0.241 44.931 45.100 0.120 0.000 0.843 48 G HN 0.370 nan 8.290 nan 0.000 0.545 49 P HA 0.247 nan 4.420 nan 0.000 0.279 49 P C -0.186 177.019 177.300 -0.158 0.000 1.239 49 P CA -0.412 62.669 63.100 -0.032 0.000 0.789 49 P CB 1.333 33.012 31.700 -0.034 0.000 0.933 50 L N 4.635 125.682 121.223 -0.295 0.000 2.416 50 L HA 0.143 4.483 4.340 0.000 0.000 0.272 50 L C -1.042 175.424 176.870 -0.674 0.000 1.161 50 L CA -1.350 53.074 54.840 -0.693 0.000 0.845 50 L CB 0.327 41.700 42.059 -1.143 0.000 1.119 50 L HN 0.332 nan 8.230 nan 0.000 0.464 51 P HA 0.073 nan 4.420 nan 0.000 0.253 51 P C -0.775 176.382 177.300 -0.238 0.000 1.459 51 P CA 0.221 63.103 63.100 -0.363 0.000 0.908 51 P CB -0.198 31.346 31.700 -0.261 0.000 1.470 52 F N -2.705 117.063 119.950 -0.304 0.000 2.662 52 F HA 0.788 5.315 4.527 0.000 0.000 0.312 52 F C -0.825 174.764 175.800 -0.352 0.000 1.113 52 F CA -2.125 55.675 58.000 -0.334 0.000 0.951 52 F CB 0.487 39.264 39.000 -0.371 0.000 1.344 52 F HN -0.207 nan 8.300 nan 0.000 0.462 53 A N 2.708 125.455 122.820 -0.121 0.000 2.524 53 A HA 0.030 4.350 4.320 0.000 0.000 0.250 53 A C 0.821 178.338 177.584 -0.111 0.000 1.078 53 A CA -0.238 51.667 52.037 -0.219 0.000 0.761 53 A CB -0.346 18.521 19.000 -0.222 0.000 1.012 53 A HN 1.074 nan 8.150 nan 0.000 0.500 54 W N 2.495 123.535 121.300 -0.433 0.000 2.313 54 W HA -0.215 4.445 4.660 0.000 0.000 0.293 54 W C 0.406 176.931 176.519 0.010 0.000 1.216 54 W CA 2.238 59.449 57.345 -0.222 0.000 1.223 54 W CB -0.024 29.279 29.460 -0.261 0.000 1.138 54 W HN 0.837 nan 8.180 nan 0.000 0.535 55 D N 0.770 121.205 120.400 0.057 0.000 2.218 55 D HA -0.202 4.438 4.640 0.000 0.000 0.204 55 D C 1.972 178.458 176.300 0.311 0.000 0.976 55 D CA 1.886 55.962 54.000 0.127 0.000 0.853 55 D CB -0.564 40.112 40.800 -0.207 0.000 0.939 55 D HN 0.496 nan 8.370 nan 0.000 0.481 56 I N -2.332 118.335 120.570 0.161 0.000 2.830 56 I HA -0.096 4.074 4.170 0.000 0.000 0.263 56 I C 1.755 177.997 176.117 0.207 0.000 1.230 56 I CA 0.853 62.347 61.300 0.324 0.000 1.480 56 I CB -0.198 37.890 38.000 0.147 0.000 1.095 56 I HN -0.109 nan 8.210 nan 0.000 0.455 57 L N 1.018 122.213 121.223 -0.047 0.000 2.513 57 L HA 0.065 4.405 4.340 0.000 0.000 0.222 57 L C 2.777 179.599 176.870 -0.081 0.000 1.096 57 L CA 0.787 55.533 54.840 -0.156 0.000 0.857 57 L CB -0.361 41.357 42.059 -0.569 0.000 1.026 57 L HN 0.373 nan 8.230 nan 0.000 0.469 58 S N 0.667 116.372 115.700 0.008 0.000 2.382 58 S HA -0.067 4.404 4.470 0.000 0.000 0.228 58 S C -0.697 174.015 174.600 0.187 0.000 1.027 58 S CA 0.778 59.093 58.200 0.192 0.000 0.991 58 S CB -1.664 61.782 63.200 0.411 0.000 0.823 58 S HN 0.233 nan 8.310 nan 0.000 0.469 59 P HA 0.115 nan 4.420 nan 0.000 0.245 59 P C 0.447 177.809 177.300 0.102 0.000 1.212 59 P CA 0.567 63.700 63.100 0.056 0.000 0.774 59 P CB -0.017 31.685 31.700 0.003 0.000 0.999 60 Q N -0.952 118.944 119.800 0.159 0.000 2.188 60 Q HA 0.274 4.614 4.340 0.000 0.000 0.212 60 Q C 0.388 176.516 176.000 0.215 0.000 0.846 60 Q CA 0.067 56.026 55.803 0.260 0.000 0.989 60 Q CB 0.304 29.177 28.738 0.225 0.000 1.114 60 Q HN 0.317 nan 8.270 nan 0.000 0.488 66 I N 1.778 122.172 120.570 -0.294 0.000 3.001 66 I HA 0.107 4.277 4.170 0.000 0.000 0.268 66 I C -1.229 174.701 176.117 -0.313 0.000 1.267 66 I CA -0.063 60.947 61.300 -0.484 0.000 1.472 66 I CB -0.497 36.832 38.000 -1.117 0.000 1.089 66 I HN 0.349 nan 8.210 nan 0.000 0.468 67 P HA -0.158 nan 4.420 nan 0.000 0.221 67 P C 0.545 177.641 177.300 -0.339 0.000 1.145 67 P CA 1.258 64.199 63.100 -0.265 0.000 0.795 67 P CB -0.134 31.105 31.700 -0.769 0.000 0.775 68 F N -0.337 119.506 119.950 -0.178 0.000 2.752 68 F HA 0.205 4.731 4.527 -0.000 0.000 0.332 68 F C 0.506 176.261 175.800 -0.076 0.000 1.188 68 F CA 0.151 58.100 58.000 -0.085 0.000 1.296 68 F CB -0.684 38.307 39.000 -0.016 0.000 1.526 68 F HN -0.315 nan 8.300 nan 0.000 0.576 69 T N 0.496 115.081 114.554 0.051 0.000 2.841 69 T HA 0.177 4.527 4.350 0.000 0.000 0.285 69 T C -0.345 174.398 174.700 0.071 0.000 0.991 69 T CA -0.960 61.155 62.100 0.025 0.000 0.966 69 T CB 1.618 70.484 68.868 -0.003 0.000 0.962 69 T HN 0.165 nan 8.240 nan 0.000 0.438 70 K N 3.477 123.889 120.400 0.019 0.000 2.378 70 K HA 0.182 4.502 4.320 0.000 0.000 0.288 70 K C -1.268 175.324 176.600 -0.014 0.000 1.057 70 K CA -0.114 56.206 56.287 0.054 0.000 0.971 70 K CB 0.212 32.743 32.500 0.052 0.000 0.975 70 K HN 0.579 nan 8.250 nan 0.000 0.475 71 Y N 5.740 126.060 120.300 0.033 0.000 2.331 71 Y HA 0.261 4.810 4.550 -0.000 0.000 0.338 71 Y C -1.616 174.295 175.900 0.018 0.000 0.992 71 Y CA -1.983 56.122 58.100 0.007 0.000 1.121 71 Y CB 1.210 39.669 38.460 -0.001 0.000 1.184 71 Y HN 0.648 nan 8.280 nan 0.000 0.469 72 P HA 0.014 nan 4.420 nan 0.000 0.272 72 P C 0.370 177.733 177.300 0.106 0.000 1.230 72 P CA -0.016 63.133 63.100 0.081 0.000 0.788 72 P CB 1.139 32.858 31.700 0.031 0.000 0.949 73 E N -0.007 120.247 120.200 0.089 0.000 2.267 73 E HA -0.158 4.192 4.350 0.000 0.000 0.197 73 E C 1.175 177.814 176.600 0.065 0.000 0.998 73 E CA 1.701 58.147 56.400 0.076 0.000 0.830 73 E CB -0.856 28.878 29.700 0.057 0.000 0.751 73 E HN 0.737 nan 8.360 nan 0.000 0.491 74 D N -0.548 119.898 120.400 0.077 0.000 2.328 74 D HA 0.033 4.673 4.640 0.000 0.000 0.221 74 D C 0.373 176.715 176.300 0.070 0.000 1.072 74 D CA -0.045 54.008 54.000 0.089 0.000 0.850 74 D CB -0.154 40.733 40.800 0.144 0.000 0.922 74 D HN 0.310 nan 8.370 nan 0.000 0.516 75 I N 1.208 121.791 120.570 0.022 0.000 2.382 75 I HA 0.270 4.440 4.170 0.000 0.000 0.286 75 I C -2.444 173.649 176.117 -0.041 0.000 1.002 75 I CA -2.379 58.899 61.300 -0.037 0.000 1.135 75 I CB 1.972 39.897 38.000 -0.126 0.000 1.288 75 I HN -0.407 nan 8.210 nan 0.000 0.448 76 P HA -0.045 nan 4.420 nan 0.000 0.265 76 P C -0.700 176.369 177.300 -0.384 0.000 1.193 76 P CA 0.043 63.045 63.100 -0.163 0.000 0.765 76 P CB 0.480 32.112 31.700 -0.113 0.000 0.823 77 D N 2.462 122.582 120.400 -0.466 0.000 2.456 77 D HA 0.019 4.659 4.640 0.000 0.000 0.219 77 D C 0.674 176.674 176.300 -0.499 0.000 1.126 77 D CA -0.378 53.127 54.000 -0.826 0.000 0.890 77 D CB -0.025 40.444 40.800 -0.552 0.000 1.025 77 D HN 0.333 nan 8.370 nan 0.000 0.511 78 Y N 3.949 123.818 120.300 -0.717 0.000 2.165 78 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 78 Y C 1.195 176.633 175.900 -0.770 0.000 1.155 78 Y CA 1.786 59.437 58.100 -0.749 0.000 1.164 78 Y CB -0.099 37.753 38.460 -1.013 0.000 0.978 78 Y HN 0.351 nan 8.280 nan 0.000 0.513 79 F N 0.110 119.899 119.950 -0.267 0.000 2.098 79 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 79 F C 2.323 178.099 175.800 -0.041 0.000 1.107 79 F CA 1.527 59.344 58.000 -0.305 0.000 1.234 79 F CB -0.614 38.204 39.000 -0.304 0.000 1.002 79 F HN -0.211 nan 8.300 nan 0.000 0.472 80 K N 0.217 120.705 120.400 0.145 0.000 2.097 80 K HA -0.193 4.127 4.320 0.000 0.000 0.206 80 K C 1.992 178.707 176.600 0.192 0.000 1.049 80 K CA 1.375 57.810 56.287 0.247 0.000 0.933 80 K CB -0.363 32.185 32.500 0.081 0.000 0.717 80 K HN 0.396 nan 8.250 nan 0.000 0.442 81 Q N 0.298 120.074 119.800 -0.039 0.000 2.226 81 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 81 Q C 2.095 178.012 176.000 -0.137 0.000 0.975 81 Q CA 1.569 57.317 55.803 -0.092 0.000 0.866 81 Q CB -0.024 28.592 28.738 -0.204 0.000 0.915 81 Q HN 0.350 nan 8.270 nan 0.000 0.440 82 S N -0.390 115.150 115.700 -0.267 0.000 2.474 82 S HA -0.056 4.414 4.470 0.000 0.000 0.235 82 S C 0.469 174.845 174.600 -0.373 0.000 0.997 82 S CA 0.059 58.022 58.200 -0.395 0.000 0.949 82 S CB -0.212 62.685 63.200 -0.505 0.000 0.766 82 S HN 0.103 nan 8.310 nan 0.000 0.517 83 F N 2.715 122.716 119.950 0.084 0.000 2.382 83 F HA 0.371 4.898 4.527 0.001 0.000 0.331 83 F C -0.909 174.923 175.800 0.052 0.000 1.121 83 F CA -2.142 55.925 58.000 0.112 0.000 1.183 83 F CB 0.599 39.709 39.000 0.183 0.000 1.207 83 F HN -0.052 nan 8.300 nan 0.000 0.555 84 P HA -0.033 nan 4.420 nan 0.000 0.231 84 P C 0.641 178.086 177.300 0.242 0.000 1.168 84 P CA 0.910 64.192 63.100 0.302 0.000 0.779 84 P CB 0.285 32.079 31.700 0.157 0.000 0.844 85 E N 0.493 120.738 120.200 0.075 0.000 2.051 85 E HA 0.116 4.466 4.350 0.000 0.000 0.192 85 E C 1.435 178.013 176.600 -0.036 0.000 0.991 85 E CA 1.593 58.003 56.400 0.016 0.000 0.799 85 E CB -0.744 28.939 29.700 -0.029 0.000 0.748 85 E HN 0.335 nan 8.360 nan 0.000 0.449 86 G N -1.100 107.534 108.800 -0.278 0.000 2.500 86 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 86 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 86 G C -1.052 173.736 174.900 -0.187 0.000 1.283 86 G CA -0.465 44.339 45.100 -0.492 0.000 0.960 86 G HN 0.369 nan 8.290 nan 0.000 0.528 87 Y N -2.410 117.819 120.300 -0.117 0.000 2.670 87 Y HA 0.856 5.406 4.550 0.000 0.000 0.334 87 Y C 0.093 176.091 175.900 0.163 0.000 1.185 87 Y CA -0.340 57.781 58.100 0.034 0.000 1.053 87 Y CB 1.166 39.689 38.460 0.105 0.000 1.298 87 Y HN 1.524 nan 8.280 nan 0.000 0.459 88 T N -1.064 113.690 114.554 0.334 0.000 2.916 88 T HA 0.784 5.134 4.350 0.000 0.000 0.292 88 T C -1.380 173.598 174.700 0.463 0.000 1.064 88 T CA -0.619 61.599 62.100 0.196 0.000 1.011 88 T CB 2.268 71.179 68.868 0.072 0.000 1.152 88 T HN 1.308 nan 8.240 nan 0.000 0.510 89 W N -0.377 121.028 121.300 0.175 0.000 3.137 89 W HA 0.728 5.388 4.660 -0.000 0.000 0.324 89 W C -1.465 175.033 176.519 -0.035 0.000 1.253 89 W CA -0.878 56.519 57.345 0.086 0.000 1.183 89 W CB 0.986 30.541 29.460 0.158 0.000 1.424 89 W HN 0.591 nan 8.180 nan 0.000 0.566 90 E N 2.046 122.366 120.200 0.200 0.000 2.288 90 E HA 0.564 4.914 4.350 0.000 0.000 0.268 90 E C -1.194 175.471 176.600 0.109 0.000 0.885 90 E CA -1.104 55.336 56.400 0.067 0.000 0.767 90 E CB 3.599 33.293 29.700 -0.009 0.000 1.220 90 E HN 0.534 nan 8.360 nan 0.000 0.427 91 R N 0.564 121.113 120.500 0.082 0.000 2.626 91 R HA 0.389 4.729 4.340 0.000 0.000 0.274 91 R C -1.292 174.955 176.300 -0.088 0.000 1.031 91 R CA -0.371 55.727 56.100 -0.004 0.000 0.898 91 R CB 1.438 31.790 30.300 0.087 0.000 1.222 91 R HN 0.642 nan 8.270 nan 0.000 0.455 92 S N 3.745 119.359 115.700 -0.143 0.000 2.501 92 S HA 0.592 5.062 4.470 0.000 0.000 0.301 92 S C -0.304 174.130 174.600 -0.276 0.000 1.096 92 S CA -0.947 57.160 58.200 -0.157 0.000 1.063 92 S CB 1.630 64.773 63.200 -0.095 0.000 1.042 92 S HN 0.581 nan 8.310 nan 0.000 0.494 93 M N 2.931 122.353 119.600 -0.298 0.000 2.046 93 M HA 0.355 4.835 4.480 0.000 0.000 0.309 93 M C -1.194 174.925 176.300 -0.302 0.000 0.935 93 M CA -0.271 54.764 55.300 -0.442 0.000 0.915 93 M CB 1.002 33.298 32.600 -0.506 0.000 1.474 93 M HN 0.710 nan 8.290 nan 0.000 0.415 94 N N 3.078 121.622 118.700 -0.259 0.000 2.546 94 N HA 0.451 5.191 4.740 0.000 0.000 0.238 94 N C -1.278 174.129 175.510 -0.171 0.000 0.984 94 N CA -0.405 52.572 53.050 -0.122 0.000 0.935 94 N CB 0.985 39.448 38.487 -0.040 0.000 1.122 94 N HN 0.355 nan 8.380 nan 0.000 0.510 95 F N 1.072 120.990 119.950 -0.053 0.000 2.406 95 F HA 0.096 4.623 4.527 -0.000 0.000 0.327 95 F C 2.131 177.919 175.800 -0.019 0.000 1.153 95 F CA -0.469 57.455 58.000 -0.127 0.000 1.218 95 F CB 0.803 39.667 39.000 -0.226 0.000 1.215 95 F HN 0.519 nan 8.300 nan 0.000 0.570 96 E N -0.223 120.093 120.200 0.194 0.000 2.268 96 E HA -0.193 4.157 4.350 0.000 0.000 0.195 96 E C 0.620 177.360 176.600 0.232 0.000 0.995 96 E CA 1.380 57.905 56.400 0.210 0.000 0.836 96 E CB -0.422 29.412 29.700 0.223 0.000 0.763 96 E HN 0.696 nan 8.360 nan 0.000 0.491 97 D N -0.300 120.293 120.400 0.322 0.000 2.328 97 D HA 0.110 4.750 4.640 0.000 0.000 0.221 97 D C 1.303 177.693 176.300 0.150 0.000 1.072 97 D CA 0.482 54.620 54.000 0.231 0.000 0.850 97 D CB 0.571 41.518 40.800 0.245 0.000 0.922 97 D HN 0.346 nan 8.370 nan 0.000 0.516 98 G N -0.553 108.331 108.800 0.139 0.000 2.195 98 G HA2 -0.133 3.827 3.960 0.000 0.000 0.224 98 G HA3 -0.133 3.827 3.960 0.000 0.000 0.224 98 G C 0.530 175.438 174.900 0.014 0.000 0.990 98 G CA -0.002 45.138 45.100 0.068 0.000 0.639 98 G HN 0.784 nan 8.290 nan 0.000 0.514 99 A N -0.227 122.589 122.820 -0.007 0.000 2.445 99 A HA 0.657 4.977 4.320 0.000 0.000 0.242 99 A C 0.280 177.797 177.584 -0.112 0.000 1.075 99 A CA 0.792 52.643 52.037 -0.310 0.000 0.777 99 A CB 0.974 19.446 19.000 -0.880 0.000 1.013 99 A HN 1.233 nan 8.150 nan 0.000 0.493 100 V N 1.432 121.222 119.914 -0.206 0.000 2.709 100 V HA 0.404 4.524 4.120 0.000 0.000 0.308 100 V C -0.452 175.626 176.094 -0.027 0.000 1.062 100 V CA -0.542 61.738 62.300 -0.033 0.000 0.901 100 V CB 1.697 33.496 31.823 -0.040 0.000 1.003 100 V HN 1.076 nan 8.190 nan 0.000 0.425 101 C N 2.877 122.224 119.300 0.078 0.000 2.456 101 C HA 0.845 5.305 4.460 0.000 0.000 0.325 101 C C 0.444 175.428 174.990 -0.009 0.000 1.217 101 C CA -0.627 58.435 59.018 0.073 0.000 1.687 101 C CB 1.527 29.376 27.740 0.181 0.000 2.270 101 C HN 0.981 nan 8.230 nan 0.000 0.499 102 T N -0.064 114.482 114.554 -0.013 0.000 2.856 102 T HA 0.825 5.175 4.350 0.000 0.000 0.283 102 T C -0.920 173.758 174.700 -0.037 0.000 1.008 102 T CA -0.520 61.556 62.100 -0.039 0.000 0.997 102 T CB 1.296 70.142 68.868 -0.038 0.000 0.992 102 T HN 0.472 nan 8.240 nan 0.000 0.454 103 V N 2.411 122.296 119.914 -0.050 0.000 2.760 103 V HA 0.792 4.912 4.120 0.000 0.000 0.309 103 V C -0.266 175.732 176.094 -0.159 0.000 1.077 103 V CA -0.895 61.361 62.300 -0.074 0.000 0.910 103 V CB 2.094 33.923 31.823 0.011 0.000 1.008 103 V HN 1.273 nan 8.190 nan 0.000 0.424 104 S N 3.097 118.637 115.700 -0.266 0.000 2.536 104 S HA 0.706 5.176 4.470 0.000 0.000 0.287 104 S C -1.052 173.201 174.600 -0.578 0.000 1.101 104 S CA -0.755 57.227 58.200 -0.364 0.000 0.950 104 S CB 2.212 65.292 63.200 -0.199 0.000 1.056 104 S HN 0.794 nan 8.310 nan 0.000 0.481 105 N N 0.916 119.119 118.700 -0.828 0.000 2.229 105 N HA 0.388 5.128 4.740 0.000 0.000 0.298 105 N C -2.235 173.004 175.510 -0.451 0.000 1.114 105 N CA -0.309 52.237 53.050 -0.840 0.000 0.776 105 N CB 2.568 40.001 38.487 -1.756 0.000 1.501 105 N HN 0.872 nan 8.380 nan 0.000 0.474 106 D N 0.285 120.546 120.400 -0.231 0.000 2.375 106 D HA 0.473 5.113 4.640 0.000 0.000 0.247 106 D C -1.365 174.921 176.300 -0.023 0.000 1.061 106 D CA -0.217 53.719 54.000 -0.107 0.000 0.834 106 D CB 1.159 41.935 40.800 -0.040 0.000 1.247 106 D HN 0.282 nan 8.370 nan 0.000 0.489 107 S N 1.491 117.148 115.700 -0.071 0.000 2.561 107 S HA 0.679 5.150 4.470 0.000 0.000 0.303 107 S C -0.913 173.792 174.600 0.176 0.000 1.110 107 S CA -0.777 57.474 58.200 0.085 0.000 1.034 107 S CB 1.419 64.465 63.200 -0.257 0.000 1.010 107 S HN 0.563 nan 8.310 nan 0.000 0.482 108 S N 2.577 118.479 115.700 0.336 0.000 2.811 108 S HA 0.864 5.334 4.470 0.000 0.000 0.311 108 S C -0.919 173.936 174.600 0.425 0.000 1.152 108 S CA -0.811 57.619 58.200 0.384 0.000 0.864 108 S CB 1.243 64.558 63.200 0.190 0.000 1.226 108 S HN 0.682 nan 8.310 nan 0.000 0.541 109 I N -0.016 120.716 120.570 0.270 0.000 2.752 109 I HA 0.403 4.574 4.170 0.000 0.000 0.295 109 I C -1.910 174.203 176.117 -0.007 0.000 1.219 109 I CA -0.493 60.817 61.300 0.017 0.000 1.030 109 I CB 2.157 40.057 38.000 -0.167 0.000 1.259 109 I HN 0.796 nan 8.210 nan 0.000 0.423 110 Q N 5.407 125.159 119.800 -0.079 0.000 2.490 110 Q HA 0.488 4.828 4.340 0.000 0.000 0.255 110 Q C 0.275 176.217 176.000 -0.096 0.000 0.997 110 Q CA 0.040 55.814 55.803 -0.049 0.000 0.709 110 Q CB 1.869 30.601 28.738 -0.011 0.000 1.255 110 Q HN 1.009 nan 8.270 nan 0.000 0.486 111 G N 3.431 112.171 108.800 -0.099 0.000 2.565 111 G HA2 -0.394 3.566 3.960 0.000 0.000 0.295 111 G HA3 -0.394 3.566 3.960 0.000 0.000 0.295 111 G C 0.372 175.157 174.900 -0.191 0.000 1.165 111 G CA 0.466 45.502 45.100 -0.107 0.000 0.977 111 G HN 0.749 nan 8.290 nan 0.000 0.546 112 N N 0.489 119.090 118.700 -0.166 0.000 2.276 112 N HA 0.275 5.016 4.740 0.000 0.000 0.212 112 N C 0.156 175.506 175.510 -0.267 0.000 1.127 112 N CA 0.808 53.730 53.050 -0.215 0.000 0.834 112 N CB -0.038 38.385 38.487 -0.106 0.000 1.014 112 N HN 0.902 nan 8.380 nan 0.000 0.491 113 C N 1.455 120.592 119.300 -0.273 0.000 2.316 113 C HA 0.562 5.022 4.460 0.000 0.000 0.324 113 C C -0.460 174.373 174.990 -0.262 0.000 1.226 113 C CA -1.201 57.711 59.018 -0.178 0.000 1.450 113 C CB -1.580 26.125 27.740 -0.059 0.000 2.123 113 C HN 0.252 nan 8.230 nan 0.000 0.454 114 F N 5.832 125.722 119.950 -0.101 0.000 2.496 114 F HA 0.470 4.997 4.527 0.000 0.000 0.344 114 F C 0.839 176.436 175.800 -0.337 0.000 1.155 114 F CA -0.064 57.766 58.000 -0.283 0.000 1.302 114 F CB 0.445 39.201 39.000 -0.407 0.000 1.159 114 F HN 0.285 nan 8.300 nan 0.000 0.595 115 I N 3.354 123.862 120.570 -0.102 0.000 2.410 115 I HA 0.216 4.386 4.170 0.000 0.000 0.286 115 I C -1.158 174.949 176.117 -0.017 0.000 1.009 115 I CA -0.923 60.353 61.300 -0.041 0.000 1.111 115 I CB 1.114 39.184 38.000 0.116 0.000 1.262 115 I HN 0.385 nan 8.210 nan 0.000 0.443 116 Y N 4.486 124.922 120.300 0.226 0.000 2.341 116 Y HA 0.443 4.993 4.550 0.001 0.000 0.338 116 Y C 0.401 176.408 175.900 0.178 0.000 0.965 116 Y CA -1.178 57.011 58.100 0.148 0.000 1.108 116 Y CB 1.282 39.809 38.460 0.111 0.000 1.180 116 Y HN 0.407 nan 8.280 nan 0.000 0.458 117 N N 2.206 121.059 118.700 0.256 0.000 2.407 117 N HA 0.502 5.242 4.740 0.000 0.000 0.277 117 N C -1.608 173.926 175.510 0.040 0.000 0.995 117 N CA -0.353 52.807 53.050 0.183 0.000 0.903 117 N CB 2.910 41.468 38.487 0.118 0.000 1.218 117 N HN 0.465 nan 8.380 nan 0.000 0.487 118 V N 2.290 122.226 119.914 0.036 0.000 2.789 118 V HA 0.503 4.623 4.120 0.000 0.000 0.311 118 V C -1.135 174.923 176.094 -0.061 0.000 1.073 118 V CA -0.578 61.672 62.300 -0.084 0.000 0.921 118 V CB 2.051 33.831 31.823 -0.072 0.000 1.009 118 V HN 0.485 nan 8.190 nan 0.000 0.426 119 K N 5.926 126.257 120.400 -0.114 0.000 2.316 119 K HA 0.654 4.974 4.320 0.000 0.000 0.251 119 K C -1.278 175.276 176.600 -0.078 0.000 0.934 119 K CA -0.635 55.602 56.287 -0.084 0.000 0.802 119 K CB 2.722 35.176 32.500 -0.076 0.000 1.171 119 K HN 0.722 nan 8.250 nan 0.000 0.426 120 I N 0.311 120.852 120.570 -0.048 0.000 2.582 120 I HA 0.323 4.493 4.170 0.000 0.000 0.292 120 I C -1.380 174.741 176.117 0.006 0.000 1.066 120 I CA -0.304 60.995 61.300 -0.002 0.000 1.053 120 I CB 2.105 40.148 38.000 0.072 0.000 1.241 120 I HN 0.542 nan 8.210 nan 0.000 0.421 121 S N 4.571 120.281 115.700 0.017 0.000 2.561 121 S HA 0.886 5.356 4.470 0.000 0.000 0.303 121 S C -0.605 174.022 174.600 0.044 0.000 1.110 121 S CA -0.309 57.910 58.200 0.031 0.000 1.034 121 S CB 1.390 64.597 63.200 0.011 0.000 1.010 121 S HN 0.937 nan 8.310 nan 0.000 0.482 122 G N 2.785 111.624 108.800 0.064 0.000 2.620 122 G HA2 0.701 4.661 3.960 0.000 0.000 0.301 122 G HA3 0.701 4.661 3.960 0.000 0.000 0.301 122 G C -1.400 173.522 174.900 0.037 0.000 1.347 122 G CA -0.783 44.361 45.100 0.074 0.000 0.971 122 G HN 0.793 nan 8.290 nan 0.000 0.488 123 E N -0.028 120.123 120.200 -0.082 0.000 2.449 123 E HA 0.457 4.807 4.350 0.000 0.000 0.278 123 E C -0.356 176.103 176.600 -0.235 0.000 0.992 123 E CA -1.061 55.292 56.400 -0.078 0.000 0.807 123 E CB 1.322 31.005 29.700 -0.029 0.000 1.350 123 E HN 0.269 nan 8.360 nan 0.000 0.462 124 N N -0.607 118.024 118.700 -0.115 0.000 2.776 124 N HA -0.154 4.586 4.740 0.000 0.000 0.250 124 N C -1.226 174.194 175.510 -0.150 0.000 1.112 124 N CA 0.837 53.823 53.050 -0.107 0.000 0.733 124 N CB -1.522 36.908 38.487 -0.096 0.000 1.097 124 N HN 0.402 nan 8.380 nan 0.000 0.558 125 F N 1.450 121.379 119.950 -0.034 0.000 2.495 125 F HA 0.240 4.767 4.527 0.000 0.000 0.365 125 F C -1.320 174.449 175.800 -0.052 0.000 1.090 125 F CA -1.506 56.454 58.000 -0.066 0.000 1.235 125 F CB 0.104 39.033 39.000 -0.119 0.000 1.119 125 F HN -0.122 nan 8.300 nan 0.000 0.562 126 P HA 0.032 nan 4.420 nan 0.000 0.268 126 P C -1.947 175.374 177.300 0.034 0.000 1.205 126 P CA -1.055 62.072 63.100 0.046 0.000 0.771 126 P CB 0.271 31.973 31.700 0.004 0.000 0.858 127 P HA -0.110 nan 4.420 nan 0.000 0.226 127 P C 0.408 177.701 177.300 -0.012 0.000 1.153 127 P CA 1.412 64.522 63.100 0.018 0.000 0.777 127 P CB 0.006 31.719 31.700 0.022 0.000 0.794 128 N N -0.873 117.812 118.700 -0.025 0.000 2.235 128 N HA 0.120 4.860 4.740 0.000 0.000 0.231 128 N C 0.679 176.148 175.510 -0.069 0.000 1.177 128 N CA -0.290 52.735 53.050 -0.042 0.000 0.874 128 N CB -0.269 38.200 38.487 -0.031 0.000 1.097 128 N HN -0.107 nan 8.380 nan 0.000 0.518 129 G N 0.997 109.745 108.800 -0.086 0.000 2.535 129 G HA2 0.386 4.346 3.960 0.000 0.000 0.303 129 G HA3 0.386 4.346 3.960 0.000 0.000 0.303 129 G C -1.611 173.176 174.900 -0.188 0.000 1.237 129 G CA -1.228 43.783 45.100 -0.148 0.000 0.986 129 G HN -0.051 nan 8.290 nan 0.000 0.494 130 P HA -0.027 nan 4.420 nan 0.000 0.222 130 P C 1.955 179.110 177.300 -0.242 0.000 1.153 130 P CA 0.291 63.251 63.100 -0.232 0.000 0.798 130 P CB 0.184 31.734 31.700 -0.250 0.000 0.796 131 V N 0.305 120.041 119.914 -0.298 0.000 2.261 131 V HA -0.201 3.919 4.120 0.000 0.000 0.246 131 V C 2.487 178.408 176.094 -0.287 0.000 1.047 131 V CA 1.801 63.877 62.300 -0.373 0.000 1.015 131 V CB -1.068 30.309 31.823 -0.744 0.000 0.642 131 V HN 0.047 nan 8.190 nan 0.000 0.446 132 M N -0.730 118.741 119.600 -0.216 0.000 2.558 132 M HA 0.049 4.529 4.480 0.000 0.000 0.255 132 M C 1.644 177.877 176.300 -0.112 0.000 1.113 132 M CA 0.978 56.206 55.300 -0.121 0.000 1.097 132 M CB -0.659 31.909 32.600 -0.052 0.000 1.426 132 M HN 0.343 nan 8.290 nan 0.000 0.488 133 Q N 0.584 120.305 119.800 -0.131 0.000 2.247 133 Q HA 0.137 4.477 4.340 0.000 0.000 0.204 133 Q C -0.096 175.820 176.000 -0.141 0.000 0.872 133 Q CA 0.009 55.740 55.803 -0.119 0.000 0.951 133 Q CB 0.382 29.059 28.738 -0.102 0.000 1.099 133 Q HN 0.438 nan 8.270 nan 0.000 0.501 134 K N -0.056 120.236 120.400 -0.181 0.000 3.150 134 K HA -0.149 4.171 4.320 0.000 0.000 0.267 134 K C -0.001 176.491 176.600 -0.179 0.000 1.028 134 K CA 0.521 56.677 56.287 -0.218 0.000 0.753 134 K CB -1.403 30.952 32.500 -0.242 0.000 1.288 134 K HN -0.091 nan 8.250 nan 0.000 0.473 135 K N -0.348 119.953 120.400 -0.164 0.000 2.537 135 K HA 0.058 4.378 4.320 0.000 0.000 0.206 135 K C 0.414 176.933 176.600 -0.135 0.000 1.041 135 K CA 0.638 56.846 56.287 -0.132 0.000 1.090 135 K CB 0.986 33.417 32.500 -0.114 0.000 0.833 135 K HN 0.530 nan 8.250 nan 0.000 0.493 136 T N -0.886 113.571 114.554 -0.161 0.000 2.899 136 T HA 0.323 4.673 4.350 0.000 0.000 0.284 136 T C 0.392 175.010 174.700 -0.136 0.000 1.004 136 T CA -0.580 61.423 62.100 -0.161 0.000 1.043 136 T CB 1.175 69.915 68.868 -0.213 0.000 1.013 136 T HN 0.194 nan 8.240 nan 0.000 0.518 137 Q N 0.575 120.303 119.800 -0.120 0.000 2.227 137 Q HA 0.467 4.807 4.340 0.000 0.000 0.332 137 Q C 0.434 176.404 176.000 -0.051 0.000 0.878 137 Q CA -0.560 55.205 55.803 -0.063 0.000 1.120 137 Q CB 0.854 29.565 28.738 -0.045 0.000 1.315 137 Q HN 1.312 nan 8.270 nan 0.000 0.414 138 G N 0.505 109.238 108.800 -0.112 0.000 2.707 138 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 138 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 138 G C -1.219 173.607 174.900 -0.123 0.000 1.315 138 G CA -1.075 43.977 45.100 -0.080 0.000 0.832 138 G HN 0.251 nan 8.290 nan 0.000 0.573 139 W N 0.814 122.156 121.300 0.070 0.000 2.316 139 W HA 0.560 5.219 4.660 -0.000 0.000 0.321 139 W C 0.900 177.428 176.519 0.016 0.000 1.203 139 W CA -0.604 56.758 57.345 0.029 0.000 1.214 139 W CB 0.809 30.259 29.460 -0.016 0.000 1.169 139 W HN 0.480 nan 8.180 nan 0.000 0.561 140 E N 2.790 123.139 120.200 0.249 0.000 2.415 140 E HA 0.066 4.416 4.350 0.000 0.000 0.262 140 E C -1.952 174.701 176.600 0.089 0.000 1.038 140 E CA -1.449 55.034 56.400 0.138 0.000 0.921 140 E CB -0.225 29.517 29.700 0.070 0.000 0.950 140 E HN 0.017 nan 8.360 nan 0.000 0.438 141 P HA -0.023 nan 4.420 nan 0.000 0.267 141 P C -0.595 176.685 177.300 -0.034 0.000 1.200 141 P CA 0.248 63.353 63.100 0.008 0.000 0.772 141 P CB 0.603 32.309 31.700 0.011 0.000 0.855 142 S N 0.041 115.697 115.700 -0.074 0.000 2.596 142 S HA 0.657 5.127 4.470 0.000 0.000 0.270 142 S C -1.093 173.443 174.600 -0.107 0.000 1.155 142 S CA -0.716 57.421 58.200 -0.104 0.000 0.827 142 S CB 1.210 64.301 63.200 -0.180 0.000 1.130 142 S HN 0.226 nan 8.310 nan 0.000 0.467 143 T N 1.544 116.040 114.554 -0.097 0.000 2.786 143 T HA 0.488 4.838 4.350 0.000 0.000 0.283 143 T C -0.711 173.930 174.700 -0.098 0.000 0.992 143 T CA -0.460 61.585 62.100 -0.091 0.000 0.954 143 T CB 1.214 70.046 68.868 -0.062 0.000 0.934 143 T HN 0.705 nan 8.240 nan 0.000 0.440 144 E N 2.857 122.989 120.200 -0.114 0.000 2.249 144 E HA 0.314 4.664 4.350 0.000 0.000 0.280 144 E C -0.450 176.096 176.600 -0.090 0.000 1.016 144 E CA -0.741 55.602 56.400 -0.096 0.000 0.830 144 E CB 0.797 30.433 29.700 -0.106 0.000 1.081 144 E HN 0.422 nan 8.360 nan 0.000 0.395 145 R N 3.766 124.233 120.500 -0.056 0.000 2.338 145 R HA 0.436 4.776 4.340 0.000 0.000 0.317 145 R C -0.940 175.345 176.300 -0.025 0.000 0.968 145 R CA -0.676 55.393 56.100 -0.051 0.000 0.849 145 R CB 0.918 31.210 30.300 -0.013 0.000 1.128 145 R HN 0.386 nan 8.270 nan 0.000 0.448 146 L N 4.019 125.174 121.223 -0.113 0.000 2.354 146 L HA 0.670 5.010 4.340 0.000 0.000 0.269 146 L C -0.632 176.287 176.870 0.083 0.000 1.005 146 L CA -0.656 54.123 54.840 -0.102 0.000 0.819 146 L CB 1.407 43.247 42.059 -0.364 0.000 1.311 146 L HN 0.566 nan 8.230 nan 0.000 0.423 147 F N -0.050 119.847 119.950 -0.089 0.000 2.711 147 F HA 0.935 5.462 4.527 0.000 0.000 0.313 147 F C -0.934 174.838 175.800 -0.046 0.000 1.141 147 F CA -1.339 56.636 58.000 -0.041 0.000 0.941 147 F CB 1.191 40.177 39.000 -0.024 0.000 1.349 147 F HN 0.499 nan 8.300 nan 0.000 0.464 148 A N 1.964 124.763 122.820 -0.034 0.000 2.309 148 A HA 0.808 5.128 4.320 0.000 0.000 0.298 148 A C -0.600 176.922 177.584 -0.104 0.000 1.165 148 A CA -0.715 51.240 52.037 -0.137 0.000 0.821 148 A CB 0.802 19.803 19.000 0.001 0.000 1.102 148 A HN 0.933 nan 8.150 nan 0.000 0.500 149 R N 1.663 122.057 120.500 -0.176 0.000 2.508 149 R HA 0.405 4.745 4.340 0.000 0.000 0.283 149 R C -0.582 175.687 176.300 -0.052 0.000 1.120 149 R CA 0.642 56.701 56.100 -0.069 0.000 0.958 149 R CB 1.260 31.508 30.300 -0.087 0.000 1.215 149 R HN 0.921 nan 8.270 nan 0.000 0.427 150 D N 2.515 122.911 120.400 -0.006 0.000 2.870 150 D HA -0.154 4.486 4.640 0.000 0.000 0.228 150 D C 0.825 177.131 176.300 0.010 0.000 1.147 150 D CA 2.087 56.089 54.000 0.003 0.000 0.757 150 D CB -1.297 39.503 40.800 0.000 0.000 1.091 150 D HN 1.390 nan 8.370 nan 0.000 0.429 151 G N -1.599 107.212 108.800 0.017 0.000 2.179 151 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 151 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 151 G C 0.260 175.230 174.900 0.117 0.000 0.977 151 G CA 0.761 45.900 45.100 0.065 0.000 0.641 151 G HN 0.764 nan 8.290 nan 0.000 0.533 152 M N -0.343 119.250 119.600 -0.011 0.000 2.762 152 M HA 0.717 5.197 4.480 0.000 0.000 0.306 152 M C 0.093 176.161 176.300 -0.386 0.000 1.223 152 M CA -0.822 54.413 55.300 -0.109 0.000 0.896 152 M CB 1.895 34.458 32.600 -0.063 0.000 1.684 152 M HN -0.022 nan 8.290 nan 0.000 0.491 153 L N 1.760 122.665 121.223 -0.531 0.000 2.329 153 L HA 0.600 4.940 4.340 0.000 0.000 0.279 153 L C -1.032 175.686 176.870 -0.254 0.000 1.014 153 L CA -0.636 53.931 54.840 -0.455 0.000 0.814 153 L CB 1.720 43.485 42.059 -0.491 0.000 1.257 153 L HN 0.585 nan 8.230 nan 0.000 0.424 154 I N 1.990 122.294 120.570 -0.443 0.000 2.339 154 I HA 0.476 4.646 4.170 0.000 0.000 0.290 154 I C 0.440 176.450 176.117 -0.179 0.000 0.994 154 I CA -0.192 60.894 61.300 -0.357 0.000 1.191 154 I CB 1.811 39.469 38.000 -0.569 0.000 1.343 154 I HN 0.630 nan 8.210 nan 0.000 0.458 155 G N 5.146 113.931 108.800 -0.024 0.000 2.448 155 G HA2 0.527 4.487 3.960 0.000 0.000 0.324 155 G HA3 0.527 4.487 3.960 0.000 0.000 0.324 155 G C -1.051 173.874 174.900 0.042 0.000 1.203 155 G CA -0.500 44.640 45.100 0.067 0.000 0.954 155 G HN 0.548 nan 8.290 nan 0.000 0.480 156 N N 0.618 119.349 118.700 0.052 0.000 2.287 156 N HA 0.409 5.149 4.740 0.000 0.000 0.289 156 N C -2.157 173.372 175.510 0.031 0.000 1.066 156 N CA -0.495 52.587 53.050 0.052 0.000 0.841 156 N CB 3.073 41.595 38.487 0.059 0.000 1.599 156 N HN 0.500 nan 8.380 nan 0.000 0.476 157 D N 1.201 121.623 120.400 0.037 0.000 2.990 157 D HA 0.137 4.777 4.640 0.000 0.000 0.227 157 D C -1.496 174.799 176.300 -0.008 0.000 1.249 157 D CA -0.311 53.665 54.000 -0.039 0.000 0.891 157 D CB 1.251 41.950 40.800 -0.167 0.000 1.647 157 D HN 0.285 nan 8.370 nan 0.000 0.530 158 Y N 4.844 125.052 120.300 -0.154 0.000 2.518 158 Y HA 0.349 4.899 4.550 0.000 0.000 0.344 158 Y C -0.244 175.537 175.900 -0.198 0.000 0.982 158 Y CA -0.485 57.530 58.100 -0.142 0.000 1.234 158 Y CB 0.267 38.673 38.460 -0.090 0.000 1.114 158 Y HN 0.281 nan 8.280 nan 0.000 0.515 159 M N 3.913 123.194 119.600 -0.532 0.000 2.359 159 M HA 0.638 5.118 4.480 0.000 0.000 0.322 159 M C -0.406 175.726 176.300 -0.279 0.000 1.166 159 M CA -0.585 54.423 55.300 -0.488 0.000 1.067 159 M CB 1.352 33.360 32.600 -0.988 0.000 1.523 159 M HN 0.646 nan 8.290 nan 0.000 0.467 160 A N 2.949 125.786 122.820 0.028 0.000 2.402 160 A HA 0.687 5.007 4.320 0.000 0.000 0.291 160 A C -1.227 176.482 177.584 0.207 0.000 1.051 160 A CA -0.644 51.413 52.037 0.033 0.000 0.716 160 A CB 1.095 19.962 19.000 -0.222 0.000 1.223 160 A HN 0.829 nan 8.150 nan 0.000 0.425 161 L N 2.800 124.065 121.223 0.070 0.000 2.276 161 L HA 0.332 4.672 4.340 0.000 0.000 0.286 161 L C 0.209 177.099 176.870 0.032 0.000 1.061 161 L CA -0.445 54.281 54.840 -0.189 0.000 0.807 161 L CB 1.420 43.261 42.059 -0.364 0.000 1.177 161 L HN 0.702 nan 8.230 nan 0.000 0.429 162 K N 4.849 125.245 120.400 -0.007 0.000 2.350 162 K HA 0.406 4.726 4.320 0.000 0.000 0.279 162 K C -0.863 175.681 176.600 -0.094 0.000 1.027 162 K CA -0.195 56.067 56.287 -0.042 0.000 0.969 162 K CB 0.830 33.313 32.500 -0.028 0.000 0.954 162 K HN 0.446 nan 8.250 nan 0.000 0.474 163 L N 2.390 123.537 121.223 -0.125 0.000 2.317 163 L HA 0.244 4.584 4.340 0.000 0.000 0.281 163 L C 0.705 177.515 176.870 -0.099 0.000 1.024 163 L CA -0.790 53.987 54.840 -0.104 0.000 0.810 163 L CB 1.448 43.452 42.059 -0.091 0.000 1.240 163 L HN 0.727 nan 8.230 nan 0.000 0.427 164 E N 1.535 121.683 120.200 -0.086 0.000 2.558 164 E HA 0.363 4.713 4.350 0.000 0.000 0.255 164 E C 1.148 177.708 176.600 -0.067 0.000 0.968 164 E CA 0.577 56.936 56.400 -0.068 0.000 0.939 164 E CB 0.175 29.837 29.700 -0.063 0.000 0.921 164 E HN 0.972 nan 8.360 nan 0.000 0.477 165 G N 1.013 109.778 108.800 -0.058 0.000 2.232 165 G HA2 0.286 4.246 3.960 0.000 0.000 0.226 165 G HA3 0.286 4.246 3.960 0.000 0.000 0.226 165 G C 1.295 176.158 174.900 -0.061 0.000 0.996 165 G CA 0.793 45.861 45.100 -0.053 0.000 0.626 165 G HN 2.607 nan 8.290 nan 0.000 0.509 166 G N -1.259 107.490 108.800 -0.086 0.000 2.612 166 G HA2 0.543 4.503 3.960 0.000 0.000 0.686 166 G HA3 0.543 4.503 3.960 0.000 0.000 0.686 166 G C 1.001 175.810 174.900 -0.151 0.000 1.274 166 G CA 0.985 46.016 45.100 -0.116 0.000 0.849 166 G HN 2.668 nan 8.290 nan 0.000 0.595 167 G N -0.839 107.822 108.800 -0.233 0.000 2.728 167 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 167 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 167 G C -0.520 174.129 174.900 -0.418 0.000 1.342 167 G CA 0.741 45.706 45.100 -0.226 0.000 0.866 167 G HN 2.144 nan 8.290 nan 0.000 0.534 168 H N -1.829 117.273 119.070 0.053 0.000 2.928 168 H HA 0.605 5.161 4.556 -0.000 0.000 0.371 168 H C -1.200 174.221 175.328 0.155 0.000 1.186 168 H CA -0.525 55.567 56.048 0.073 0.000 1.134 168 H CB 1.903 31.698 29.762 0.055 0.000 1.824 168 H HN 0.702 nan 8.280 nan 0.000 0.554 169 Y N 2.441 122.829 120.300 0.146 0.000 2.334 169 Y HA 0.428 4.978 4.550 -0.000 0.000 0.336 169 Y C -1.440 174.566 175.900 0.176 0.000 0.960 169 Y CA -1.213 56.974 58.100 0.145 0.000 1.164 169 Y CB 0.344 38.869 38.460 0.107 0.000 1.155 169 Y HN 0.467 nan 8.280 nan 0.000 0.478 170 L N 6.014 127.280 121.223 0.072 0.000 2.343 170 L HA 0.603 4.943 4.340 0.000 0.000 0.275 170 L C -0.605 176.107 176.870 -0.263 0.000 1.056 170 L CA -0.816 53.919 54.840 -0.175 0.000 0.804 170 L CB 1.574 43.543 42.059 -0.151 0.000 1.203 170 L HN 0.725 nan 8.230 nan 0.000 0.440 171 C N 2.311 121.363 119.300 -0.413 0.000 2.642 171 C HA 0.321 4.781 4.460 0.000 0.000 0.344 171 C C -0.402 174.452 174.990 -0.227 0.000 1.110 171 C CA -0.652 58.118 59.018 -0.413 0.000 1.298 171 C CB 1.275 28.682 27.740 -0.556 0.000 1.827 171 C HN 0.883 nan 8.230 nan 0.000 0.467 172 E N 3.918 124.108 120.200 -0.017 0.000 2.290 172 E HA 0.351 4.701 4.350 0.000 0.000 0.277 172 E C -1.153 175.552 176.600 0.175 0.000 1.035 172 E CA 0.095 56.600 56.400 0.174 0.000 0.873 172 E CB 0.747 30.535 29.700 0.148 0.000 1.029 172 E HN 0.453 nan 8.360 nan 0.000 0.419 173 F N 1.799 121.668 119.950 -0.135 0.000 2.427 173 F HA 0.273 4.800 4.527 -0.000 0.000 0.346 173 F C 0.105 175.840 175.800 -0.108 0.000 1.120 173 F CA -0.874 57.025 58.000 -0.168 0.000 1.033 173 F CB 1.617 40.485 39.000 -0.220 0.000 1.126 173 F HN 0.004 nan 8.300 nan 0.000 0.462 174 K N 1.827 122.230 120.400 0.005 0.000 2.463 174 K HA 0.765 5.085 4.320 0.000 0.000 0.255 174 K C -0.907 175.632 176.600 -0.101 0.000 0.942 174 K CA -0.908 55.363 56.287 -0.027 0.000 0.814 174 K CB 1.875 34.356 32.500 -0.030 0.000 1.122 174 K HN 0.636 nan 8.250 nan 0.000 0.425 175 S N 0.859 116.468 115.700 -0.151 0.000 2.526 175 S HA 0.635 5.105 4.470 0.000 0.000 0.293 175 S C -0.570 173.764 174.600 -0.443 0.000 1.092 175 S CA -0.743 57.249 58.200 -0.347 0.000 0.980 175 S CB 2.064 64.927 63.200 -0.562 0.000 1.048 175 S HN 0.609 nan 8.310 nan 0.000 0.483 176 T N 2.945 117.236 114.554 -0.437 0.000 2.809 176 T HA 0.509 4.860 4.350 0.000 0.000 0.284 176 T C -1.485 173.024 174.700 -0.318 0.000 0.992 176 T CA -0.293 61.611 62.100 -0.327 0.000 0.957 176 T CB 0.282 69.061 68.868 -0.149 0.000 0.942 176 T HN 0.437 nan 8.240 nan 0.000 0.439 177 Y N 2.081 122.413 120.300 0.052 0.000 2.335 177 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 177 Y C 0.472 176.475 175.900 0.171 0.000 0.977 177 Y CA -0.974 57.242 58.100 0.194 0.000 1.114 177 Y CB 1.467 40.009 38.460 0.138 0.000 1.182 177 Y HN 0.372 nan 8.280 nan 0.000 0.463 178 K N 2.686 123.362 120.400 0.461 0.000 2.604 178 K HA 0.749 5.069 4.320 0.000 0.000 0.247 178 K C -0.873 175.927 176.600 0.334 0.000 0.956 178 K CA -0.554 55.934 56.287 0.336 0.000 0.896 178 K CB 0.813 33.429 32.500 0.193 0.000 1.131 178 K HN 0.834 nan 8.250 nan 0.000 0.440 179 A N 3.402 126.366 122.820 0.240 0.000 2.445 179 A HA 0.130 4.450 4.320 0.000 0.000 0.242 179 A C 0.408 177.989 177.584 -0.005 0.000 1.075 179 A CA 0.044 52.059 52.037 -0.037 0.000 0.777 179 A CB 0.358 19.075 19.000 -0.472 0.000 1.013 179 A HN 0.905 nan 8.150 nan 0.000 0.493 180 K N 0.215 120.597 120.400 -0.030 0.000 2.487 180 K HA 0.011 4.331 4.320 0.000 0.000 0.192 180 K C 0.432 177.007 176.600 -0.042 0.000 1.027 180 K CA 0.964 57.239 56.287 -0.020 0.000 1.054 180 K CB -0.050 32.439 32.500 -0.019 0.000 0.824 180 K HN 0.779 nan 8.250 nan 0.000 0.510 181 K N -0.200 120.151 120.400 -0.083 0.000 2.495 181 K HA 0.444 4.764 4.320 0.000 0.000 0.268 181 K C -3.161 173.374 176.600 -0.109 0.000 1.008 181 K CA -2.103 54.138 56.287 -0.077 0.000 0.882 181 K CB 1.172 33.627 32.500 -0.074 0.000 1.443 181 K HN -0.364 nan 8.250 nan 0.000 0.447 182 P HA 0.096 nan 4.420 nan 0.000 0.272 182 P C -0.920 176.297 177.300 -0.139 0.000 1.223 182 P CA -0.604 62.443 63.100 -0.088 0.000 0.784 182 P CB 0.899 32.570 31.700 -0.048 0.000 0.923 183 V N -0.520 119.293 119.914 -0.168 0.000 3.160 183 V HA 0.630 4.750 4.120 0.000 0.000 0.310 183 V C -0.240 175.788 176.094 -0.110 0.000 1.181 183 V CA -1.591 60.590 62.300 -0.198 0.000 1.047 183 V CB 1.927 33.509 31.823 -0.401 0.000 1.068 183 V HN 0.263 nan 8.190 nan 0.000 0.441 184 R N 2.413 122.856 120.500 -0.096 0.000 2.421 184 R HA 0.371 4.711 4.340 0.000 0.000 0.305 184 R C -0.082 176.197 176.300 -0.035 0.000 1.039 184 R CA -0.007 56.061 56.100 -0.054 0.000 1.003 184 R CB 0.255 30.524 30.300 -0.052 0.000 0.959 184 R HN 0.732 nan 8.270 nan 0.000 0.427 185 M N 7.364 126.966 119.600 0.004 0.000 2.185 185 M HA 0.273 4.753 4.480 0.000 0.000 0.357 185 M C -1.885 174.424 176.300 0.015 0.000 1.260 185 M CA -2.456 52.867 55.300 0.038 0.000 1.124 185 M CB 0.785 33.413 32.600 0.047 0.000 1.600 185 M HN 0.560 nan 8.290 nan 0.000 0.467 186 P HA 0.366 nan 4.420 nan 0.000 0.278 186 P C 0.069 177.419 177.300 0.083 0.000 1.266 186 P CA -0.290 62.809 63.100 -0.002 0.000 0.807 186 P CB 0.804 32.437 31.700 -0.112 0.000 1.094 187 G N 0.662 109.531 108.800 0.116 0.000 2.509 187 G HA2 0.254 4.214 3.960 0.000 0.000 0.269 187 G HA3 0.254 4.214 3.960 0.000 0.000 0.269 187 G C -0.301 174.770 174.900 0.285 0.000 1.416 187 G CA -0.916 44.286 45.100 0.171 0.000 1.052 187 G HN 0.418 nan 8.290 nan 0.000 0.542 188 R N 0.859 121.503 120.500 0.240 0.000 2.537 188 R HA 0.229 4.569 4.340 0.000 0.000 0.281 188 R C 0.277 176.747 176.300 0.284 0.000 0.988 188 R CA 0.607 56.846 56.100 0.231 0.000 1.077 188 R CB 0.026 30.404 30.300 0.129 0.000 0.932 188 R HN 0.851 nan 8.270 nan 0.000 0.409 189 H N -0.024 119.099 119.070 0.087 0.000 2.883 189 H HA 0.435 4.991 4.556 -0.000 0.000 0.277 189 H C -1.197 174.142 175.328 0.018 0.000 1.451 189 H CA -1.105 54.967 56.048 0.039 0.000 1.157 189 H CB 1.355 31.120 29.762 0.004 0.000 1.851 189 H HN 0.532 nan 8.280 nan 0.000 0.566 190 E N 0.409 120.589 120.200 -0.033 0.000 2.367 190 E HA 0.572 4.922 4.350 0.000 0.000 0.273 190 E C -0.804 175.733 176.600 -0.105 0.000 0.903 190 E CA -0.842 55.494 56.400 -0.106 0.000 0.764 190 E CB 3.220 32.893 29.700 -0.045 0.000 1.252 190 E HN 0.371 nan 8.360 nan 0.000 0.446 191 I N 1.761 122.249 120.570 -0.137 0.000 2.465 191 I HA 0.271 4.441 4.170 0.000 0.000 0.291 191 I C -0.875 175.165 176.117 -0.128 0.000 1.014 191 I CA -0.862 60.347 61.300 -0.151 0.000 1.093 191 I CB 1.611 39.500 38.000 -0.186 0.000 1.267 191 I HN 0.275 nan 8.210 nan 0.000 0.431 192 D N 6.952 127.285 120.400 -0.111 0.000 2.232 192 D HA 0.470 5.110 4.640 0.000 0.000 0.242 192 D C -0.260 175.987 176.300 -0.088 0.000 1.093 192 D CA -0.243 53.705 54.000 -0.086 0.000 0.845 192 D CB 1.522 42.285 40.800 -0.061 0.000 1.124 192 D HN 0.353 nan 8.370 nan 0.000 0.467 193 R N 1.474 121.921 120.500 -0.087 0.000 2.744 193 R HA 0.517 4.857 4.340 0.000 0.000 0.279 193 R C -0.383 175.888 176.300 -0.049 0.000 0.977 193 R CA -0.948 55.105 56.100 -0.078 0.000 0.906 193 R CB 2.787 33.019 30.300 -0.114 0.000 1.197 193 R HN 0.188 nan 8.270 nan 0.000 0.463 194 K N 2.504 122.891 120.400 -0.022 0.000 2.507 194 K HA 0.371 4.691 4.320 0.000 0.000 0.252 194 K C -1.716 174.903 176.600 0.031 0.000 0.943 194 K CA -0.737 55.557 56.287 0.011 0.000 0.808 194 K CB 1.402 33.914 32.500 0.020 0.000 1.142 194 K HN 0.332 nan 8.250 nan 0.000 0.426 195 L N 3.925 125.187 121.223 0.066 0.000 2.333 195 L HA 0.559 4.899 4.340 0.000 0.000 0.280 195 L C -1.579 175.385 176.870 0.156 0.000 1.004 195 L CA 0.023 54.925 54.840 0.104 0.000 0.820 195 L CB 1.633 43.756 42.059 0.108 0.000 1.247 195 L HN 0.654 nan 8.230 nan 0.000 0.416 196 D N 3.764 124.249 120.400 0.142 0.000 2.575 196 D HA 0.369 5.009 4.640 0.000 0.000 0.236 196 D C -0.925 175.474 176.300 0.164 0.000 1.075 196 D CA -0.296 53.792 54.000 0.147 0.000 0.860 196 D CB 2.887 43.746 40.800 0.100 0.000 1.475 196 D HN 0.265 nan 8.370 nan 0.000 0.474 197 V N 1.430 121.452 119.914 0.181 0.000 2.498 197 V HA 0.168 4.288 4.120 0.000 0.000 0.279 197 V C 1.466 177.622 176.094 0.103 0.000 1.048 197 V CA 0.215 62.615 62.300 0.167 0.000 0.967 197 V CB 1.317 33.268 31.823 0.213 0.000 0.988 197 V HN 0.803 nan 8.190 nan 0.000 0.473 198 T N -0.169 114.418 114.554 0.056 0.000 2.985 198 T HA 0.263 4.613 4.350 0.000 0.000 0.254 198 T C 0.486 175.163 174.700 -0.040 0.000 1.021 198 T CA 0.312 62.420 62.100 0.013 0.000 0.957 198 T CB 0.432 69.304 68.868 0.006 0.000 1.047 198 T HN 0.589 nan 8.240 nan 0.000 0.511 199 S N 0.814 116.474 115.700 -0.067 0.000 2.542 199 S HA 0.572 5.042 4.470 0.000 0.000 0.276 199 S C -2.006 172.466 174.600 -0.213 0.000 1.148 199 S CA -0.780 57.317 58.200 -0.173 0.000 0.886 199 S CB 1.116 64.228 63.200 -0.147 0.000 1.109 199 S HN 0.884 nan 8.310 nan 0.000 0.458 200 H N 0.737 119.586 119.070 -0.368 0.000 3.094 200 H HA 0.602 5.158 4.556 0.000 0.000 0.346 200 H C -0.542 174.489 175.328 -0.495 0.000 1.238 200 H CA -1.027 54.669 56.048 -0.587 0.000 1.209 200 H CB 0.134 29.238 29.762 -1.097 0.000 1.911 200 H HN 0.564 nan 8.280 nan 0.000 0.540 201 N N 0.822 119.331 118.700 -0.318 0.000 2.322 201 N HA 0.095 4.835 4.740 0.000 0.000 0.270 201 N C 1.019 176.440 175.510 -0.149 0.000 1.286 201 N CA -0.690 52.223 53.050 -0.228 0.000 0.948 201 N CB 0.713 39.105 38.487 -0.158 0.000 1.164 201 N HN 0.833 nan 8.380 nan 0.000 0.551 202 R N -1.237 119.212 120.500 -0.086 0.000 2.115 202 R HA -0.104 4.236 4.340 0.000 0.000 0.230 202 R C -0.276 176.043 176.300 0.032 0.000 1.111 202 R CA 1.692 57.779 56.100 -0.021 0.000 0.976 202 R CB -0.206 30.080 30.300 -0.023 0.000 0.870 202 R HN 0.821 nan 8.270 nan 0.000 0.445 203 D N -2.325 118.082 120.400 0.012 0.000 2.538 203 D HA -0.029 4.611 4.640 0.000 0.000 0.231 203 D C -0.618 175.761 176.300 0.133 0.000 1.229 203 D CA -0.625 53.419 54.000 0.073 0.000 0.828 203 D CB -0.390 40.423 40.800 0.023 0.000 1.035 203 D HN 0.163 nan 8.370 nan 0.000 0.495 204 Y N 0.302 120.529 120.300 -0.122 0.000 3.589 204 Y HA -0.297 4.253 4.550 0.000 0.000 0.218 204 Y C 1.590 177.369 175.900 -0.202 0.000 1.234 204 Y CA 1.020 58.980 58.100 -0.233 0.000 1.576 204 Y CB -2.578 35.732 38.460 -0.250 0.000 1.487 204 Y HN 0.343 nan 8.280 nan 0.000 0.616 205 T N -5.728 108.803 114.554 -0.038 0.000 3.065 205 T HA 0.339 4.689 4.350 0.000 0.000 0.252 205 T C 0.551 175.217 174.700 -0.056 0.000 1.099 205 T CA 0.693 62.790 62.100 -0.006 0.000 1.063 205 T CB 0.405 69.285 68.868 0.020 0.000 0.948 205 T HN 0.181 nan 8.240 nan 0.000 0.506 206 S N 0.679 116.286 115.700 -0.154 0.000 2.647 206 S HA 0.705 5.175 4.470 0.000 0.000 0.300 206 S C -1.013 173.406 174.600 -0.301 0.000 1.129 206 S CA -0.683 57.416 58.200 -0.170 0.000 1.029 206 S CB 2.121 65.246 63.200 -0.126 0.000 1.007 206 S HN 0.258 nan 8.310 nan 0.000 0.484 207 V N 2.897 122.606 119.914 -0.341 0.000 2.971 207 V HA 0.552 4.672 4.120 0.000 0.000 0.309 207 V C -0.761 175.204 176.094 -0.214 0.000 1.130 207 V CA -0.905 61.126 62.300 -0.448 0.000 0.964 207 V CB 2.269 33.451 31.823 -1.069 0.000 1.029 207 V HN 0.856 nan 8.190 nan 0.000 0.427 208 E N 2.226 122.338 120.200 -0.146 0.000 2.277 208 E HA 0.736 5.086 4.350 0.000 0.000 0.266 208 E C -1.375 175.238 176.600 0.020 0.000 0.901 208 E CA -0.872 55.502 56.400 -0.044 0.000 0.782 208 E CB 2.855 32.523 29.700 -0.053 0.000 1.228 208 E HN 0.660 nan 8.360 nan 0.000 0.424 209 Q N 0.384 120.230 119.800 0.076 0.000 2.495 209 Q HA 0.626 4.966 4.340 0.000 0.000 0.287 209 Q C -1.191 174.859 176.000 0.083 0.000 1.078 209 Q CA -0.979 54.897 55.803 0.123 0.000 0.793 209 Q CB 2.416 31.281 28.738 0.212 0.000 1.459 209 Q HN 0.769 nan 8.270 nan 0.000 0.422 210 C N -1.259 118.092 119.300 0.085 0.000 2.888 210 C HA 0.855 5.315 4.460 0.000 0.000 0.308 210 C C -0.900 174.127 174.990 0.062 0.000 1.213 210 C CA -0.540 58.511 59.018 0.055 0.000 1.461 210 C CB 1.753 29.516 27.740 0.037 0.000 1.934 210 C HN 1.033 nan 8.230 nan 0.000 0.474 211 E N 1.972 122.195 120.200 0.039 0.000 2.292 211 E HA 0.686 5.036 4.350 0.000 0.000 0.272 211 E C -1.421 175.192 176.600 0.021 0.000 0.881 211 E CA -0.618 55.800 56.400 0.030 0.000 0.754 211 E CB 1.612 31.323 29.700 0.019 0.000 1.201 211 E HN 0.725 nan 8.360 nan 0.000 0.425 212 I N 2.366 122.945 120.570 0.015 0.000 2.404 212 I HA 0.621 4.791 4.170 0.000 0.000 0.293 212 I C -0.379 175.730 176.117 -0.013 0.000 0.992 212 I CA -0.755 60.553 61.300 0.013 0.000 1.149 212 I CB 0.973 38.983 38.000 0.016 0.000 1.315 212 I HN 0.574 nan 8.210 nan 0.000 0.446 213 A N 7.680 130.489 122.820 -0.017 0.000 2.381 213 A HA 0.875 5.195 4.320 0.000 0.000 0.299 213 A C -0.951 176.591 177.584 -0.069 0.000 1.049 213 A CA -0.414 51.587 52.037 -0.060 0.000 0.715 213 A CB 1.347 20.296 19.000 -0.085 0.000 1.222 213 A HN 0.606 nan 8.150 nan 0.000 0.428 214 I N 2.098 122.608 120.570 -0.101 0.000 2.478 214 I HA 0.529 4.699 4.170 0.000 0.000 0.287 214 I C 0.503 176.500 176.117 -0.201 0.000 1.042 214 I CA -0.566 60.659 61.300 -0.125 0.000 1.067 214 I CB 2.065 40.025 38.000 -0.067 0.000 1.233 214 I HN 0.767 nan 8.210 nan 0.000 0.431 215 A N 6.823 129.429 122.820 -0.357 0.000 2.340 215 A HA 0.881 5.201 4.320 0.000 0.000 0.268 215 A C -0.090 177.338 177.584 -0.261 0.000 1.100 215 A CA -0.195 51.575 52.037 -0.446 0.000 0.803 215 A CB 0.584 18.873 19.000 -1.185 0.000 1.043 215 A HN 0.904 nan 8.150 nan 0.000 0.488 216 R N 0.863 121.264 120.500 -0.165 0.000 2.733 216 R HA 0.500 4.840 4.340 0.000 0.000 0.272 216 R C -1.037 175.222 176.300 -0.069 0.000 1.029 216 R CA -0.971 55.064 56.100 -0.109 0.000 0.888 216 R CB 0.658 30.942 30.300 -0.027 0.000 1.251 216 R HN 0.724 nan 8.270 nan 0.000 0.464 217 H N 0.373 119.471 119.070 0.046 0.000 2.597 217 H HA 0.243 4.800 4.556 0.000 0.000 0.370 217 H C 0.252 175.608 175.328 0.047 0.000 1.281 217 H CA -0.059 56.031 56.048 0.069 0.000 1.422 217 H CB 1.187 30.977 29.762 0.047 0.000 1.524 217 H HN 0.510 nan 8.280 nan 0.000 0.607 218 S N 0.000 115.814 115.700 0.191 0.000 2.498 218 S HA 0.000 4.470 4.470 0.000 0.000 0.327 218 S CA 0.000 58.258 58.200 0.097 0.000 1.107 218 S CB 0.000 63.246 63.200 0.077 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517