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 3m1b_1_G DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.889 176.870 0.031 0.000 1.165 5 L CA 0.000 54.858 54.840 0.029 0.000 0.813 5 L CB 0.000 42.085 42.059 0.043 0.000 0.961 6 S N 1.587 117.309 115.700 0.037 0.000 2.632 6 S HA 0.957 5.432 4.470 0.008 0.000 0.289 6 S C -0.879 173.743 174.600 0.036 0.000 1.115 6 S CA -0.567 57.657 58.200 0.039 0.000 0.889 6 S CB 2.082 65.309 63.200 0.044 0.000 1.116 6 S HN 2.252 nan 8.310 nan 0.000 0.486 7 L N 1.843 123.094 121.223 0.047 0.000 2.324 7 L HA 0.651 4.995 4.340 0.008 0.000 0.274 7 L C -1.803 175.166 176.870 0.165 0.000 1.012 7 L CA -0.560 54.311 54.840 0.051 0.000 0.859 7 L CB 0.352 42.422 42.059 0.018 0.000 1.224 7 L HN 0.739 nan 8.230 nan 0.000 0.429 8 L N 4.408 125.733 121.223 0.171 0.000 2.334 8 L HA 0.543 4.888 4.340 0.008 0.000 0.276 8 L C -1.089 175.956 176.870 0.293 0.000 1.014 8 L CA -0.758 54.240 54.840 0.264 0.000 0.815 8 L CB 1.367 43.546 42.059 0.200 0.000 1.268 8 L HN 0.369 nan 8.230 nan 0.000 0.428 9 Y N 0.320 120.773 120.300 0.254 0.000 2.342 9 Y HA 0.373 4.928 4.550 0.007 0.000 0.334 9 Y C -0.023 176.114 175.900 0.394 0.000 1.067 9 Y CA -0.429 57.828 58.100 0.261 0.000 1.128 9 Y CB 1.183 39.755 38.460 0.187 0.000 1.200 9 Y HN 0.444 nan 8.280 nan 0.000 0.464 10 H N 4.413 123.684 119.070 0.334 0.000 2.691 10 H HA 0.359 4.920 4.556 0.008 0.000 0.281 10 H C -1.145 174.225 175.328 0.071 0.000 1.121 10 H CA -0.861 55.329 56.048 0.236 0.000 1.254 10 H CB 0.646 30.636 29.762 0.379 0.000 1.390 10 H HN 0.355 nan 8.280 nan 0.000 0.491 11 L N 2.691 123.955 121.223 0.067 0.000 2.343 11 L HA 0.450 4.795 4.340 0.008 0.000 0.275 11 L C 0.512 177.222 176.870 -0.268 0.000 1.056 11 L CA -0.086 54.607 54.840 -0.244 0.000 0.804 11 L CB 1.663 43.536 42.059 -0.311 0.000 1.203 11 L HN 0.565 nan 8.230 nan 0.000 0.440 12 T N 0.459 114.640 114.554 -0.621 0.000 2.889 12 T HA 0.882 5.236 4.350 0.008 0.000 0.315 12 T C -1.284 173.084 174.700 -0.553 0.000 1.291 12 T CA -0.756 60.972 62.100 -0.620 0.000 1.028 12 T CB 2.090 70.206 68.868 -1.254 0.000 1.235 12 T HN 0.789 nan 8.240 nan 0.000 0.491 13 A N 1.208 123.933 122.820 -0.159 0.000 2.589 13 A HA 0.841 5.166 4.320 0.008 0.000 0.296 13 A C -1.412 176.397 177.584 0.376 0.000 1.062 13 A CA -0.877 51.288 52.037 0.214 0.000 0.686 13 A CB 1.479 20.786 19.000 0.511 0.000 1.282 13 A HN 1.586 nan 8.150 nan 0.000 0.404 14 V N 0.305 120.473 119.914 0.423 0.000 2.532 14 V HA 0.552 4.677 4.120 0.008 0.000 0.294 14 V C 0.791 176.922 176.094 0.061 0.000 1.036 14 V CA 0.192 62.633 62.300 0.235 0.000 0.876 14 V CB 0.305 32.254 31.823 0.211 0.000 1.012 14 V HN 1.477 nan 8.190 nan 0.000 0.432 15 S N 3.171 118.577 115.700 -0.491 0.000 2.400 15 S HA -0.056 4.419 4.470 0.008 0.000 0.232 15 S C 0.889 175.392 174.600 -0.161 0.000 1.025 15 S CA 1.168 59.029 58.200 -0.564 0.000 0.993 15 S CB -0.268 62.376 63.200 -0.926 0.000 0.808 15 S HN 0.964 nan 8.310 nan 0.000 0.478 16 S N 3.396 119.039 115.700 -0.095 0.000 2.622 16 S HA 0.566 5.040 4.470 0.008 0.000 0.283 16 S C -2.622 172.004 174.600 0.042 0.000 1.197 16 S CA -1.107 57.085 58.200 -0.014 0.000 1.146 16 S CB 1.518 64.704 63.200 -0.024 0.000 1.007 16 S HN 0.375 nan 8.310 nan 0.000 0.478 17 P HA 0.613 nan 4.420 nan 0.000 0.281 17 P C -0.439 176.910 177.300 0.082 0.000 1.281 17 P CA -0.734 62.441 63.100 0.125 0.000 0.811 17 P CB 0.530 32.338 31.700 0.180 0.000 1.154 18 A N 1.053 123.919 122.820 0.076 0.000 2.346 18 A HA 0.473 4.798 4.320 0.008 0.000 0.252 18 A C -2.000 175.607 177.584 0.039 0.000 1.089 18 A CA -1.102 50.962 52.037 0.045 0.000 0.797 18 A CB -1.422 17.596 19.000 0.030 0.000 1.047 18 A HN 0.475 nan 8.150 nan 0.000 0.494 19 P HA 0.222 nan 4.420 nan 0.000 0.271 19 P C 0.589 177.898 177.300 0.014 0.000 1.216 19 P CA 1.328 64.441 63.100 0.021 0.000 0.776 19 P CB 0.511 32.219 31.700 0.013 0.000 0.881 20 G N 1.521 110.330 108.800 0.015 0.000 2.338 20 G HA2 -0.175 3.790 3.960 0.008 0.000 0.296 20 G HA3 -0.175 3.790 3.960 0.008 0.000 0.296 20 G C -0.116 174.784 174.900 -0.001 0.000 1.040 20 G CA 0.157 45.260 45.100 0.004 0.000 1.004 20 G HN 0.719 nan 8.290 nan 0.000 0.509 21 T N 1.354 115.922 114.554 0.023 0.000 2.912 21 T HA 0.624 4.978 4.350 0.008 0.000 0.299 21 T C -2.566 172.191 174.700 0.094 0.000 1.052 21 T CA -0.850 61.267 62.100 0.029 0.000 0.996 21 T CB 3.127 72.023 68.868 0.045 0.000 1.070 21 T HN 0.136 nan 8.240 nan 0.000 0.465 22 P HA 0.298 nan 4.420 nan 0.000 0.276 22 P C 0.141 177.719 177.300 0.463 0.000 1.235 22 P CA -0.315 62.939 63.100 0.257 0.000 0.772 22 P CB 0.895 32.755 31.700 0.267 0.000 0.871 23 A N 3.474 126.529 122.820 0.390 0.000 2.167 23 A HA 0.109 4.433 4.320 0.008 0.000 0.214 23 A C 0.445 178.303 177.584 0.457 0.000 1.151 23 A CA 0.602 52.883 52.037 0.406 0.000 0.735 23 A CB -0.696 18.497 19.000 0.321 0.000 0.802 23 A HN 0.611 nan 8.150 nan 0.000 0.467 24 F N -1.196 118.932 119.950 0.297 0.000 2.615 24 F HA 0.531 5.062 4.527 0.007 0.000 0.312 24 F C -2.057 173.921 175.800 0.297 0.000 1.119 24 F CA -1.258 56.809 58.000 0.113 0.000 0.979 24 F CB 0.965 40.024 39.000 0.098 0.000 1.266 24 F HN 0.249 nan 8.300 nan 0.000 0.444 25 W N 4.884 125.875 121.300 -0.515 0.000 3.479 25 W HA 0.730 5.395 4.660 0.008 0.000 0.304 25 W C -2.649 173.619 176.519 -0.419 0.000 1.243 25 W CA -1.410 55.738 57.345 -0.328 0.000 1.202 25 W CB 0.577 29.985 29.460 -0.087 0.000 1.346 25 W HN 0.380 nan 8.180 nan 0.000 0.539 26 V N 3.232 123.173 119.914 0.046 0.000 2.555 26 V HA 0.695 4.819 4.120 0.008 0.000 0.302 26 V C -0.351 175.846 176.094 0.171 0.000 1.038 26 V CA -0.963 61.371 62.300 0.058 0.000 0.887 26 V CB 1.864 33.745 31.823 0.098 0.000 0.991 26 V HN 0.603 nan 8.190 nan 0.000 0.434 27 S N 2.378 118.167 115.700 0.149 0.000 2.640 27 S HA 0.695 5.170 4.470 0.008 0.000 0.320 27 S C 0.090 174.501 174.600 -0.315 0.000 1.097 27 S CA -0.597 57.559 58.200 -0.073 0.000 1.092 27 S CB 1.434 64.644 63.200 0.016 0.000 0.988 27 S HN 1.070 nan 8.310 nan 0.000 0.470 28 G N 1.767 110.239 108.800 -0.547 0.000 2.377 28 G HA2 0.583 4.548 3.960 0.008 0.000 0.299 28 G HA3 0.583 4.548 3.960 0.008 0.000 0.299 28 G C -1.206 173.356 174.900 -0.563 0.000 1.150 28 G CA -0.784 43.913 45.100 -0.673 0.000 0.847 28 G HN 0.632 nan 8.290 nan 0.000 0.501 29 W N 0.374 121.565 121.300 -0.183 0.000 2.902 29 W HA 0.553 5.218 4.660 0.008 0.000 0.346 29 W C -0.645 175.761 176.519 -0.188 0.000 1.139 29 W CA -0.911 56.379 57.345 -0.092 0.000 1.139 29 W CB 1.871 31.232 29.460 -0.164 0.000 1.439 29 W HN 0.094 nan 8.180 nan 0.000 0.558 30 L N 3.717 124.986 121.223 0.076 0.000 2.506 30 L HA 0.405 4.750 4.340 0.008 0.000 0.247 30 L C 0.970 177.939 176.870 0.166 0.000 1.141 30 L CA 0.306 55.111 54.840 -0.058 0.000 0.973 30 L CB -0.611 41.319 42.059 -0.214 0.000 1.319 30 L HN 0.882 nan 8.230 nan 0.000 0.455 31 G N 4.250 113.137 108.800 0.144 0.000 2.620 31 G HA2 -0.303 3.661 3.960 0.008 0.000 0.315 31 G HA3 -0.303 3.661 3.960 0.008 0.000 0.315 31 G C -1.623 173.419 174.900 0.238 0.000 1.179 31 G CA 0.457 45.645 45.100 0.146 0.000 0.971 31 G HN 0.408 nan 8.290 nan 0.000 0.544 32 P HA 0.254 nan 4.420 nan 0.000 0.268 32 P C 0.241 178.025 177.300 0.807 0.000 1.329 32 P CA 0.519 63.904 63.100 0.475 0.000 0.899 32 P CB 0.601 32.576 31.700 0.458 0.000 1.378 33 Q N 0.578 120.819 119.800 0.734 0.000 2.325 33 Q HA 0.235 4.580 4.340 0.008 0.000 0.262 33 Q C -0.308 175.950 176.000 0.430 0.000 0.968 33 Q CA -0.486 55.718 55.803 0.668 0.000 0.877 33 Q CB 0.910 30.086 28.738 0.730 0.000 1.253 33 Q HN 0.026 nan 8.270 nan 0.000 0.448 34 Q N 2.659 122.553 119.800 0.157 0.000 2.288 34 Q HA 0.057 4.402 4.340 0.008 0.000 0.258 34 Q C -0.712 175.260 176.000 -0.046 0.000 0.957 34 Q CA 0.089 55.681 55.803 -0.351 0.000 0.919 34 Q CB 0.603 28.915 28.738 -0.710 0.000 1.185 34 Q HN 0.818 nan 8.270 nan 0.000 0.408 35 Y N 3.139 123.199 120.300 -0.401 0.000 2.610 35 Y HA 0.440 4.994 4.550 0.007 0.000 0.254 35 Y C -1.064 174.793 175.900 -0.073 0.000 1.110 35 Y CA -0.527 57.371 58.100 -0.338 0.000 1.238 35 Y CB 0.599 38.449 38.460 -1.018 0.000 1.322 35 Y HN 0.396 nan 8.280 nan 0.000 0.547 36 L N 1.622 122.489 121.223 -0.592 0.000 2.611 36 L HA 0.525 4.870 4.340 0.008 0.000 0.263 36 L C -1.037 175.679 176.870 -0.256 0.000 0.969 36 L CA -0.574 53.998 54.840 -0.447 0.000 0.894 36 L CB 1.631 43.142 42.059 -0.912 0.000 1.229 36 L HN 0.159 nan 8.230 nan 0.000 0.416 37 S N 3.316 118.951 115.700 -0.108 0.000 2.616 37 S HA 0.707 5.182 4.470 0.008 0.000 0.277 37 S C -1.407 173.297 174.600 0.173 0.000 1.234 37 S CA -0.090 58.094 58.200 -0.026 0.000 1.028 37 S CB 1.045 64.205 63.200 -0.066 0.000 0.988 37 S HN 0.518 nan 8.310 nan 0.000 0.522 38 Y N 3.082 123.399 120.300 0.029 0.000 2.474 38 Y HA 0.414 4.968 4.550 0.007 0.000 0.326 38 Y C -1.074 174.946 175.900 0.200 0.000 1.160 38 Y CA -0.851 57.319 58.100 0.116 0.000 1.056 38 Y CB 1.234 39.789 38.460 0.159 0.000 1.330 38 Y HN 0.935 nan 8.280 nan 0.000 0.447 39 N N 0.018 118.495 118.700 -0.371 0.000 2.525 39 N HA 0.288 5.033 4.740 0.008 0.000 0.270 39 N C -0.207 175.160 175.510 -0.238 0.000 1.321 39 N CA -0.271 52.725 53.050 -0.091 0.000 0.797 39 N CB 1.212 39.708 38.487 0.015 0.000 1.529 39 N HN 0.358 nan 8.380 nan 0.000 0.491 40 S N -0.410 115.373 115.700 0.139 0.000 2.442 40 S HA -0.079 4.396 4.470 0.008 0.000 0.236 40 S C 1.439 176.041 174.600 0.003 0.000 1.007 40 S CA 0.508 58.767 58.200 0.098 0.000 0.965 40 S CB -0.348 62.995 63.200 0.237 0.000 0.773 40 S HN 0.401 nan 8.310 nan 0.000 0.504 41 L N 1.952 123.172 121.223 -0.005 0.000 1.938 41 L HA 0.176 4.521 4.340 0.008 0.000 0.212 41 L C 2.852 179.691 176.870 -0.052 0.000 1.085 41 L CA 1.682 56.512 54.840 -0.016 0.000 0.760 41 L CB -1.312 40.739 42.059 -0.013 0.000 0.888 41 L HN 0.256 nan 8.230 nan 0.000 0.433 42 R N -0.363 120.084 120.500 -0.088 0.000 2.105 42 R HA -0.135 4.210 4.340 0.008 0.000 0.239 42 R C 1.257 177.510 176.300 -0.078 0.000 1.135 42 R CA 1.111 57.164 56.100 -0.078 0.000 0.967 42 R CB -0.427 29.820 30.300 -0.087 0.000 0.861 42 R HN 0.630 nan 8.270 nan 0.000 0.442 43 G N 0.583 109.266 108.800 -0.196 0.000 2.212 43 G HA2 -0.326 3.639 3.960 0.008 0.000 0.267 43 G HA3 -0.326 3.639 3.960 0.008 0.000 0.267 43 G C -0.210 174.797 174.900 0.179 0.000 1.002 43 G CA 0.959 45.993 45.100 -0.110 0.000 0.729 43 G HN 0.465 nan 8.290 nan 0.000 0.517 44 E N -0.206 120.067 120.200 0.122 0.000 2.234 44 E HA 0.730 5.085 4.350 0.008 0.000 0.266 44 E C -0.052 176.750 176.600 0.335 0.000 0.877 44 E CA 0.074 56.633 56.400 0.265 0.000 0.758 44 E CB 1.435 31.196 29.700 0.103 0.000 1.170 44 E HN 0.817 nan 8.360 nan 0.000 0.415 45 A N 2.996 126.057 122.820 0.402 0.000 2.276 45 A HA 0.766 5.090 4.320 0.008 0.000 0.316 45 A C -0.092 177.515 177.584 0.037 0.000 1.229 45 A CA 0.149 52.391 52.037 0.340 0.000 0.851 45 A CB 0.745 19.973 19.000 0.380 0.000 1.165 45 A HN 0.680 nan 8.150 nan 0.000 0.513 46 E N 3.152 123.212 120.200 -0.235 0.000 2.370 46 E HA 0.868 5.222 4.350 0.008 0.000 0.259 46 E C -3.173 172.919 176.600 -0.847 0.000 0.947 46 E CA -1.989 53.963 56.400 -0.746 0.000 0.809 46 E CB 0.836 30.266 29.700 -0.450 0.000 1.300 46 E HN 0.574 nan 8.360 nan 0.000 0.419 47 P HA 0.636 nan 4.420 nan 0.000 0.280 47 P C -0.722 176.477 177.300 -0.168 0.000 1.272 47 P CA -0.391 62.528 63.100 -0.302 0.000 0.819 47 P CB 0.828 32.455 31.700 -0.122 0.000 1.122 48 C N -1.027 118.271 119.300 -0.003 0.000 2.888 48 C HA 0.870 5.335 4.460 0.008 0.000 0.308 48 C C 0.873 175.925 174.990 0.103 0.000 1.213 48 C CA 0.374 59.376 59.018 -0.027 0.000 1.461 48 C CB 0.734 28.421 27.740 -0.089 0.000 1.934 48 C HN 1.014 nan 8.230 nan 0.000 0.474 49 G N 1.767 110.566 108.800 -0.002 0.000 2.509 49 G HA2 0.120 4.085 3.960 0.008 0.000 0.259 49 G HA3 0.120 4.085 3.960 0.008 0.000 0.259 49 G C 0.911 175.738 174.900 -0.122 0.000 1.169 49 G CA 0.435 45.521 45.100 -0.024 0.000 0.953 49 G HN 1.904 nan 8.290 nan 0.000 0.563 50 A N -1.208 121.478 122.820 -0.223 0.000 2.072 50 A HA 0.294 4.619 4.320 0.008 0.000 0.216 50 A C 1.890 179.324 177.584 -0.251 0.000 1.156 50 A CA 1.601 53.467 52.037 -0.286 0.000 0.701 50 A CB -0.516 18.254 19.000 -0.384 0.000 0.816 50 A HN 0.901 nan 8.150 nan 0.000 0.458 51 W N 0.267 121.542 121.300 -0.041 0.000 2.596 51 W HA -0.059 4.606 4.660 0.008 0.000 0.255 51 W C 1.516 178.033 176.519 -0.005 0.000 1.232 51 W CA 0.694 58.071 57.345 0.053 0.000 1.230 51 W CB -0.606 28.964 29.460 0.183 0.000 1.141 51 W HN 0.164 nan 8.180 nan 0.000 0.628 52 V N -1.945 117.913 119.914 -0.093 0.000 2.548 52 V HA -0.223 3.902 4.120 0.008 0.000 0.249 52 V C 1.319 177.261 176.094 -0.253 0.000 1.055 52 V CA 1.144 63.240 62.300 -0.340 0.000 1.065 52 V CB -0.906 30.471 31.823 -0.744 0.000 0.681 52 V HN 0.301 nan 8.190 nan 0.000 0.462 53 W N 0.415 121.719 121.300 0.007 0.000 3.180 53 W HA 0.207 4.872 4.660 0.008 0.000 0.254 53 W C 1.110 177.631 176.519 0.004 0.000 1.318 53 W CA -0.529 56.803 57.345 -0.021 0.000 1.608 53 W CB 0.277 29.691 29.460 -0.076 0.000 1.124 53 W HN 0.172 nan 8.180 nan 0.000 0.694 54 E N 1.841 122.185 120.200 0.240 0.000 2.354 54 E HA 0.004 4.359 4.350 0.008 0.000 0.269 54 E C 0.072 176.764 176.600 0.153 0.000 1.036 54 E CA -0.308 56.216 56.400 0.207 0.000 0.876 54 E CB 0.490 30.394 29.700 0.341 0.000 1.009 54 E HN -0.068 nan 8.360 nan 0.000 0.416 55 N N 3.689 122.440 118.700 0.084 0.000 2.420 55 N HA 0.035 4.780 4.740 0.008 0.000 0.262 55 N C -0.648 174.835 175.510 -0.046 0.000 1.144 55 N CA 0.215 53.283 53.050 0.030 0.000 0.952 55 N CB 1.229 39.721 38.487 0.007 0.000 1.081 55 N HN 0.413 nan 8.380 nan 0.000 0.480 56 Q N 0.403 120.166 119.800 -0.061 0.000 2.421 56 Q HA 0.476 4.821 4.340 0.008 0.000 0.280 56 Q C -0.383 175.480 176.000 -0.229 0.000 1.085 56 Q CA -0.640 55.030 55.803 -0.223 0.000 0.807 56 Q CB 1.885 30.410 28.738 -0.355 0.000 1.405 56 Q HN 0.427 nan 8.270 nan 0.000 0.419 57 V N 2.316 121.972 119.914 -0.429 0.000 1.909 57 V HA 0.406 4.530 4.120 0.008 0.000 0.253 57 V C 1.240 176.871 176.094 -0.771 0.000 1.734 57 V CA 1.655 63.567 62.300 -0.648 0.000 1.661 57 V CB -1.862 29.306 31.823 -1.091 0.000 1.552 57 V HN 1.035 nan 8.190 nan 0.000 0.506 58 S N 1.550 117.088 115.700 -0.270 0.000 3.459 58 S HA -0.360 4.114 4.470 0.008 0.000 0.513 58 S C 1.406 176.024 174.600 0.029 0.000 1.143 58 S CA 2.628 60.793 58.200 -0.060 0.000 3.303 58 S CB -2.095 61.131 63.200 0.045 0.000 2.115 58 S HN 1.879 nan 8.310 nan 0.000 0.487 59 W N 0.219 121.590 121.300 0.118 0.000 2.848 59 W HA 0.249 4.914 4.660 0.007 0.000 0.241 59 W C 1.561 178.126 176.519 0.078 0.000 1.289 59 W CA 0.846 58.241 57.345 0.084 0.000 1.396 59 W CB -1.067 28.418 29.460 0.041 0.000 1.138 59 W HN 0.705 nan 8.180 nan 0.000 0.677 60 Y N 0.475 120.635 120.300 -0.233 0.000 2.109 60 Y HA -0.126 4.429 4.550 0.008 0.000 0.285 60 Y C 1.615 177.435 175.900 -0.135 0.000 1.131 60 Y CA 1.696 59.628 58.100 -0.280 0.000 1.121 60 Y CB -0.976 37.175 38.460 -0.514 0.000 0.987 60 Y HN -0.160 nan 8.280 nan 0.000 0.495 61 W N 1.859 123.281 121.300 0.203 0.000 3.391 61 W HA 0.069 4.734 4.660 0.007 0.000 0.275 61 W C 1.036 177.573 176.519 0.029 0.000 1.318 61 W CA 0.715 58.136 57.345 0.126 0.000 1.665 61 W CB 0.020 29.598 29.460 0.195 0.000 1.078 61 W HN 0.396 nan 8.180 nan 0.000 0.732 62 E N -2.506 117.795 120.200 0.167 0.000 2.535 62 E HA -0.007 4.348 4.350 0.008 0.000 0.216 62 E C 1.884 178.514 176.600 0.050 0.000 0.845 62 E CA -0.087 56.392 56.400 0.130 0.000 1.306 62 E CB -0.207 29.590 29.700 0.160 0.000 1.291 62 E HN -0.066 nan 8.360 nan 0.000 0.635 63 K N 1.088 121.485 120.400 -0.006 0.000 2.155 63 K HA -0.038 4.287 4.320 0.008 0.000 0.203 63 K C 1.817 178.314 176.600 -0.172 0.000 1.052 63 K CA 1.269 57.523 56.287 -0.056 0.000 0.948 63 K CB -0.130 32.372 32.500 0.004 0.000 0.728 63 K HN 0.190 nan 8.250 nan 0.000 0.448 64 E N -0.371 119.632 120.200 -0.329 0.000 2.051 64 E HA -0.031 4.323 4.350 0.008 0.000 0.189 64 E C 2.248 178.773 176.600 -0.125 0.000 0.979 64 E CA 1.618 57.846 56.400 -0.287 0.000 0.803 64 E CB -0.556 28.840 29.700 -0.506 0.000 0.761 64 E HN 0.450 nan 8.360 nan 0.000 0.451 65 T N 1.138 115.667 114.554 -0.042 0.000 2.635 65 T HA -0.191 4.164 4.350 0.008 0.000 0.267 65 T C 2.120 176.782 174.700 -0.064 0.000 1.040 65 T CA 2.593 64.683 62.100 -0.016 0.000 1.156 65 T CB -0.576 68.367 68.868 0.125 0.000 0.863 65 T HN 0.436 nan 8.240 nan 0.000 0.430 66 T N 0.665 115.204 114.554 -0.024 0.000 2.708 66 T HA -0.192 4.162 4.350 0.008 0.000 0.266 66 T C 1.650 176.302 174.700 -0.080 0.000 1.037 66 T CA 1.581 63.662 62.100 -0.031 0.000 1.146 66 T CB -0.692 68.168 68.868 -0.014 0.000 0.865 66 T HN 0.162 nan 8.240 nan 0.000 0.435 67 D N 1.740 122.096 120.400 -0.073 0.000 2.160 67 D HA -0.119 4.525 4.640 0.008 0.000 0.189 67 D C 2.129 178.314 176.300 -0.192 0.000 1.003 67 D CA 1.538 55.489 54.000 -0.082 0.000 0.846 67 D CB -0.651 40.213 40.800 0.105 0.000 0.949 67 D HN 0.417 nan 8.370 nan 0.000 0.446 68 L N 0.353 121.441 121.223 -0.226 0.000 1.978 68 L HA -0.245 4.100 4.340 0.008 0.000 0.218 68 L C 2.662 179.413 176.870 -0.198 0.000 1.075 68 L CA 1.790 56.450 54.840 -0.299 0.000 0.767 68 L CB -0.510 41.012 42.059 -0.894 0.000 0.890 68 L HN -0.016 nan 8.230 nan 0.000 0.434 69 R N -0.090 120.327 120.500 -0.139 0.000 2.133 69 R HA -0.195 4.150 4.340 0.008 0.000 0.247 69 R C 2.201 178.399 176.300 -0.172 0.000 1.151 69 R CA 1.725 57.781 56.100 -0.073 0.000 0.971 69 R CB -0.712 29.594 30.300 0.009 0.000 0.866 69 R HN 0.406 nan 8.270 nan 0.000 0.447 70 I N 0.792 121.259 120.570 -0.173 0.000 2.090 70 I HA -0.277 3.898 4.170 0.008 0.000 0.236 70 I C 2.058 178.029 176.117 -0.243 0.000 1.064 70 I CA 1.354 62.540 61.300 -0.190 0.000 1.324 70 I CB -0.368 37.516 38.000 -0.193 0.000 1.044 70 I HN -0.039 nan 8.210 nan 0.000 0.399 71 K N 0.738 120.968 120.400 -0.282 0.000 2.144 71 K HA -0.282 4.043 4.320 0.008 0.000 0.209 71 K C 1.957 178.395 176.600 -0.270 0.000 1.047 71 K CA 1.781 57.914 56.287 -0.257 0.000 0.927 71 K CB -0.297 32.063 32.500 -0.234 0.000 0.716 71 K HN 0.399 nan 8.250 nan 0.000 0.454 72 E N 0.374 120.241 120.200 -0.555 0.000 2.006 72 E HA -0.175 4.180 4.350 0.008 0.000 0.192 72 E C 1.459 177.843 176.600 -0.360 0.000 0.993 72 E CA 1.349 57.163 56.400 -0.976 0.000 0.808 72 E CB 0.163 29.223 29.700 -1.065 0.000 0.764 72 E HN -0.039 nan 8.360 nan 0.000 0.449 73 K N 0.067 120.327 120.400 -0.233 0.000 2.585 73 K HA -0.027 4.298 4.320 0.008 0.000 0.194 73 K C 1.779 178.350 176.600 -0.049 0.000 1.037 73 K CA 0.506 56.730 56.287 -0.104 0.000 0.964 73 K CB -0.379 32.070 32.500 -0.085 0.000 0.787 73 K HN 0.309 nan 8.250 nan 0.000 0.488 74 L N -1.890 119.300 121.223 -0.057 0.000 2.253 74 L HA 0.191 4.536 4.340 0.008 0.000 0.205 74 L C 1.913 178.956 176.870 0.288 0.000 1.078 74 L CA 0.703 55.533 54.840 -0.017 0.000 0.805 74 L CB -0.210 41.677 42.059 -0.287 0.000 0.963 74 L HN 0.152 nan 8.230 nan 0.000 0.459 75 F N 0.555 120.507 119.950 0.004 0.000 2.118 75 F HA -0.079 4.454 4.527 0.009 0.000 0.293 75 F C 2.227 177.896 175.800 -0.218 0.000 1.102 75 F CA 1.170 59.190 58.000 0.032 0.000 1.247 75 F CB -0.554 38.527 39.000 0.134 0.000 1.017 75 F HN -0.134 nan 8.300 nan 0.000 0.475 76 L N -0.265 120.993 121.223 0.059 0.000 2.187 76 L HA -0.212 4.133 4.340 0.008 0.000 0.213 76 L C 2.230 179.126 176.870 0.044 0.000 1.100 76 L CA 1.467 56.353 54.840 0.076 0.000 0.765 76 L CB -0.708 41.449 42.059 0.163 0.000 0.904 76 L HN 0.103 nan 8.230 nan 0.000 0.437 77 E N 0.616 120.844 120.200 0.047 0.000 2.150 77 E HA -0.188 4.166 4.350 0.008 0.000 0.193 77 E C 2.167 178.717 176.600 -0.083 0.000 0.985 77 E CA 1.229 57.658 56.400 0.048 0.000 0.814 77 E CB -0.002 29.789 29.700 0.152 0.000 0.752 77 E HN 0.397 nan 8.360 nan 0.000 0.466 78 A N -0.024 122.664 122.820 -0.220 0.000 1.898 78 A HA -0.091 4.234 4.320 0.008 0.000 0.216 78 A C 2.094 179.492 177.584 -0.310 0.000 1.181 78 A CA 1.197 52.919 52.037 -0.526 0.000 0.620 78 A CB -0.995 17.539 19.000 -0.777 0.000 0.819 78 A HN 0.436 nan 8.150 nan 0.000 0.442 79 F N -0.082 119.758 119.950 -0.184 0.000 2.202 79 F HA -0.239 4.292 4.527 0.006 0.000 0.301 79 F C 2.356 178.037 175.800 -0.197 0.000 1.082 79 F CA 1.164 59.049 58.000 -0.192 0.000 1.313 79 F CB -0.041 38.913 39.000 -0.076 0.000 1.024 79 F HN 0.101 nan 8.300 nan 0.000 0.495 80 K N 0.824 121.240 120.400 0.025 0.000 2.057 80 K HA -0.048 4.277 4.320 0.008 0.000 0.206 80 K C 1.423 177.967 176.600 -0.093 0.000 1.050 80 K CA 1.022 57.292 56.287 -0.028 0.000 0.935 80 K CB -0.579 31.909 32.500 -0.020 0.000 0.715 80 K HN 0.087 nan 8.250 nan 0.000 0.439 81 A N 0.572 123.300 122.820 -0.152 0.000 3.019 81 A HA 0.218 4.543 4.320 0.008 0.000 0.262 81 A C -0.659 176.803 177.584 -0.204 0.000 1.509 81 A CA -0.104 51.826 52.037 -0.179 0.000 1.159 81 A CB -0.438 18.424 19.000 -0.230 0.000 1.042 81 A HN 0.060 nan 8.150 nan 0.000 0.641 82 L N -0.196 120.903 121.223 -0.208 0.000 2.377 82 L HA 0.493 4.838 4.340 0.008 0.000 0.270 82 L C 1.258 177.980 176.870 -0.248 0.000 0.991 82 L CA -0.021 54.639 54.840 -0.299 0.000 0.851 82 L CB 1.307 43.063 42.059 -0.505 0.000 1.218 82 L HN 0.314 nan 8.230 nan 0.000 0.420 83 G N 2.527 111.225 108.800 -0.171 0.000 2.598 83 G HA2 0.051 4.015 3.960 0.008 0.000 0.215 83 G HA3 0.051 4.015 3.960 0.008 0.000 0.215 83 G C 0.776 175.652 174.900 -0.041 0.000 1.131 83 G CA 0.399 45.441 45.100 -0.096 0.000 0.785 83 G HN 0.707 nan 8.290 nan 0.000 0.539 84 G N -0.773 108.031 108.800 0.007 0.000 2.716 84 G HA2 0.367 4.331 3.960 0.008 0.000 0.251 84 G HA3 0.367 4.331 3.960 0.008 0.000 0.251 84 G C 1.161 176.163 174.900 0.169 0.000 1.224 84 G CA 0.562 45.789 45.100 0.212 0.000 0.891 84 G HN 0.493 nan 8.290 nan 0.000 0.561 85 K N -0.910 119.572 120.400 0.138 0.000 2.167 85 K HA 0.465 4.789 4.320 0.008 0.000 0.203 85 K C 1.567 178.230 176.600 0.104 0.000 1.052 85 K CA 1.682 58.011 56.287 0.071 0.000 0.956 85 K CB -0.835 31.672 32.500 0.012 0.000 0.735 85 K HN 2.641 nan 8.250 nan 0.000 0.451 86 G N 0.237 109.147 108.800 0.183 0.000 2.663 86 G HA2 0.079 4.043 3.960 0.008 0.000 0.686 86 G HA3 0.079 4.043 3.960 0.008 0.000 0.686 86 G C -2.535 172.318 174.900 -0.079 0.000 1.288 86 G CA -0.333 44.846 45.100 0.131 0.000 0.836 86 G HN 0.561 nan 8.290 nan 0.000 0.584 87 P HA 0.762 nan 4.420 nan 0.000 0.282 87 P C -1.135 176.056 177.300 -0.181 0.000 1.287 87 P CA -0.424 62.642 63.100 -0.057 0.000 0.792 87 P CB 0.649 32.307 31.700 -0.070 0.000 1.163 88 Y N -2.010 118.147 120.300 -0.238 0.000 2.576 88 Y HA 0.514 5.068 4.550 0.006 0.000 0.346 88 Y C 0.032 175.899 175.900 -0.056 0.000 1.018 88 Y CA -0.320 57.689 58.100 -0.152 0.000 1.050 88 Y CB 2.241 40.616 38.460 -0.141 0.000 1.280 88 Y HN 0.164 nan 8.280 nan 0.000 0.474 89 T N 3.251 117.954 114.554 0.249 0.000 2.949 89 T HA 0.417 4.772 4.350 0.008 0.000 0.300 89 T C -1.791 173.096 174.700 0.312 0.000 0.988 89 T CA -0.441 61.824 62.100 0.274 0.000 0.993 89 T CB 0.917 69.873 68.868 0.148 0.000 0.984 89 T HN 0.371 nan 8.240 nan 0.000 0.442 90 L N 3.603 125.056 121.223 0.384 0.000 2.305 90 L HA 0.590 4.935 4.340 0.008 0.000 0.284 90 L C -0.541 176.526 176.870 0.330 0.000 1.013 90 L CA -0.162 54.855 54.840 0.294 0.000 0.819 90 L CB 1.457 43.570 42.059 0.091 0.000 1.227 90 L HN 0.607 nan 8.230 nan 0.000 0.417 91 Q N 2.933 122.933 119.800 0.334 0.000 2.306 91 Q HA 0.826 5.170 4.340 0.008 0.000 0.265 91 Q C -0.590 175.632 176.000 0.369 0.000 1.022 91 Q CA -0.795 55.180 55.803 0.287 0.000 0.853 91 Q CB 2.240 31.079 28.738 0.169 0.000 1.327 91 Q HN 0.920 nan 8.270 nan 0.000 0.449 92 G N 0.982 109.937 108.800 0.259 0.000 2.682 92 G HA2 0.571 4.535 3.960 0.008 0.000 0.300 92 G HA3 0.571 4.535 3.960 0.008 0.000 0.300 92 G C -2.004 172.875 174.900 -0.035 0.000 1.391 92 G CA -0.335 44.796 45.100 0.052 0.000 0.990 92 G HN 0.342 nan 8.290 nan 0.000 0.501 93 L N 2.293 123.420 121.223 -0.160 0.000 2.490 93 L HA 0.636 4.981 4.340 0.008 0.000 0.256 93 L C -1.387 175.490 176.870 0.011 0.000 1.089 93 L CA -0.743 54.097 54.840 0.000 0.000 0.916 93 L CB 0.745 42.794 42.059 -0.017 0.000 1.188 93 L HN 0.349 nan 8.230 nan 0.000 0.476 94 L N 3.011 124.296 121.223 0.103 0.000 2.342 94 L HA 1.065 5.410 4.340 0.008 0.000 0.271 94 L C 0.600 177.607 176.870 0.229 0.000 1.008 94 L CA -0.041 54.862 54.840 0.105 0.000 0.818 94 L CB 1.915 44.001 42.059 0.044 0.000 1.296 94 L HN 0.596 nan 8.230 nan 0.000 0.427 95 G N 0.022 108.932 108.800 0.183 0.000 2.359 95 G HA2 0.444 4.409 3.960 0.008 0.000 0.293 95 G HA3 0.444 4.409 3.960 0.008 0.000 0.293 95 G C -1.447 173.533 174.900 0.132 0.000 1.300 95 G CA -0.213 45.010 45.100 0.205 0.000 0.888 95 G HN 1.080 nan 8.290 nan 0.000 0.541 96 c N -1.327 117.341 118.600 0.114 0.000 3.340 96 c HA 1.034 5.608 4.570 0.008 0.000 0.333 96 c C -1.011 173.118 174.090 0.064 0.000 1.464 96 c CA -0.408 55.966 56.329 0.076 0.000 1.337 96 c CB 1.238 43.781 42.510 0.056 0.000 1.740 96 c HN 1.397 nan 8.230 nan 0.000 0.450 97 E N 1.039 121.267 120.200 0.046 0.000 2.335 97 E HA 0.586 4.940 4.350 0.008 0.000 0.280 97 E C -1.486 175.129 176.600 0.026 0.000 0.918 97 E CA -0.770 55.651 56.400 0.035 0.000 0.765 97 E CB 1.279 30.999 29.700 0.033 0.000 1.218 97 E HN 0.680 nan 8.360 nan 0.000 0.425 98 L N 2.021 123.257 121.223 0.022 0.000 2.485 98 L HA 0.405 4.750 4.340 0.008 0.000 0.275 98 L C 0.830 177.707 176.870 0.013 0.000 1.207 98 L CA 0.406 55.255 54.840 0.016 0.000 0.855 98 L CB 0.318 42.385 42.059 0.013 0.000 1.114 98 L HN 0.806 nan 8.230 nan 0.000 0.485 99 G N 1.529 110.335 108.800 0.010 0.000 2.932 99 G HA2 0.557 4.522 3.960 0.008 0.000 0.283 99 G HA3 0.557 4.522 3.960 0.008 0.000 0.283 99 G C -2.397 172.505 174.900 0.005 0.000 1.336 99 G CA -0.943 44.161 45.100 0.007 0.000 1.056 99 G HN 0.466 nan 8.290 nan 0.000 0.522 100 P HA 0.222 nan 4.420 nan 0.000 0.259 100 P C -0.430 176.870 177.300 0.001 0.000 1.480 100 P CA 0.421 63.522 63.100 0.002 0.000 0.842 100 P CB 0.373 32.074 31.700 0.001 0.000 1.513 101 D N -2.253 118.148 120.400 0.001 0.000 2.525 101 D HA 0.056 4.700 4.640 0.008 0.000 0.231 101 D C 1.303 177.603 176.300 0.000 0.000 1.216 101 D CA 0.643 54.644 54.000 0.001 0.000 0.813 101 D CB -0.228 40.572 40.800 0.001 0.000 1.108 101 D HN 0.134 nan 8.370 nan 0.000 0.524 102 N N 0.670 119.370 118.700 -0.000 0.000 2.929 102 N HA -0.215 4.530 4.740 0.008 0.000 0.234 102 N C 0.811 176.323 175.510 0.003 0.000 0.908 102 N CA 1.748 54.797 53.050 -0.002 0.000 0.993 102 N CB -2.330 36.153 38.487 -0.007 0.000 1.075 102 N HN 0.327 nan 8.380 nan 0.000 0.603 103 T N -0.148 114.409 114.554 0.005 0.000 2.817 103 T HA 0.489 4.844 4.350 0.008 0.000 0.295 103 T C 0.487 175.193 174.700 0.012 0.000 0.958 103 T CA 0.338 62.443 62.100 0.008 0.000 1.157 103 T CB 0.838 69.710 68.868 0.006 0.000 0.898 103 T HN 1.629 nan 8.240 nan 0.000 0.536 104 S N 2.310 118.019 115.700 0.016 0.000 2.508 104 S HA 0.518 4.992 4.470 0.008 0.000 0.284 104 S C -0.097 174.518 174.600 0.025 0.000 1.192 104 S CA -1.044 57.169 58.200 0.021 0.000 1.070 104 S CB 1.097 64.312 63.200 0.025 0.000 1.004 104 S HN 0.675 nan 8.310 nan 0.000 0.493 105 V N 3.931 123.861 119.914 0.027 0.000 2.372 105 V HA 0.344 4.469 4.120 0.008 0.000 0.261 105 V C -2.170 173.950 176.094 0.042 0.000 1.055 105 V CA -1.571 60.747 62.300 0.030 0.000 0.930 105 V CB -0.188 31.649 31.823 0.024 0.000 1.031 105 V HN 0.748 nan 8.190 nan 0.000 0.479 106 P HA 0.474 nan 4.420 nan 0.000 0.276 106 P C -0.327 177.016 177.300 0.072 0.000 1.261 106 P CA -0.320 62.821 63.100 0.069 0.000 0.800 106 P CB 0.663 32.412 31.700 0.082 0.000 1.066 107 T N -0.485 114.120 114.554 0.086 0.000 3.262 107 T HA 0.580 4.935 4.350 0.008 0.000 0.336 107 T C -0.834 173.911 174.700 0.074 0.000 0.911 107 T CA -0.430 61.716 62.100 0.076 0.000 1.154 107 T CB 0.374 69.284 68.868 0.069 0.000 1.007 107 T HN 0.441 nan 8.240 nan 0.000 0.488 108 A N 3.229 126.104 122.820 0.092 0.000 2.317 108 A HA 0.932 5.256 4.320 0.008 0.000 0.327 108 A C -0.208 177.406 177.584 0.049 0.000 1.178 108 A CA -0.617 51.466 52.037 0.077 0.000 0.817 108 A CB 0.983 20.125 19.000 0.236 0.000 1.189 108 A HN 0.646 nan 8.150 nan 0.000 0.489 109 K N 0.508 120.819 120.400 -0.148 0.000 2.587 109 K HA 0.596 4.921 4.320 0.008 0.000 0.276 109 K C -1.955 174.424 176.600 -0.368 0.000 0.956 109 K CA -0.367 55.877 56.287 -0.072 0.000 0.857 109 K CB 1.879 34.370 32.500 -0.014 0.000 1.431 109 K HN 0.562 nan 8.250 nan 0.000 0.420 110 F N 0.548 120.530 119.950 0.053 0.000 2.601 110 F HA 0.677 5.208 4.527 0.007 0.000 0.309 110 F C -0.450 175.529 175.800 0.299 0.000 1.089 110 F CA -0.803 57.264 58.000 0.112 0.000 0.940 110 F CB 2.264 41.230 39.000 -0.057 0.000 1.273 110 F HN 0.531 nan 8.300 nan 0.000 0.450 111 A N 2.427 125.610 122.820 0.606 0.000 2.350 111 A HA 0.854 5.179 4.320 0.008 0.000 0.324 111 A C -2.032 175.806 177.584 0.423 0.000 1.118 111 A CA -0.677 51.679 52.037 0.532 0.000 0.783 111 A CB 1.549 20.705 19.000 0.261 0.000 1.236 111 A HN 0.653 nan 8.150 nan 0.000 0.457 112 L N 2.149 123.386 121.223 0.024 0.000 2.333 112 L HA 0.441 4.785 4.340 0.008 0.000 0.280 112 L C 0.229 177.092 176.870 -0.012 0.000 1.004 112 L CA -0.096 54.639 54.840 -0.175 0.000 0.820 112 L CB 0.657 42.294 42.059 -0.703 0.000 1.247 112 L HN 0.787 nan 8.230 nan 0.000 0.416 113 N N 4.277 123.002 118.700 0.042 0.000 2.654 113 N HA -0.250 4.494 4.740 0.008 0.000 0.248 113 N C 0.828 176.367 175.510 0.048 0.000 1.116 113 N CA 1.243 54.311 53.050 0.030 0.000 0.730 113 N CB -1.020 37.445 38.487 -0.036 0.000 1.040 113 N HN 1.159 nan 8.380 nan 0.000 0.548 114 G N -0.818 108.025 108.800 0.073 0.000 2.141 114 G HA2 -0.188 3.776 3.960 0.008 0.000 0.164 114 G HA3 -0.188 3.776 3.960 0.008 0.000 0.164 114 G C -0.518 174.427 174.900 0.076 0.000 1.009 114 G CA -0.043 45.102 45.100 0.075 0.000 0.677 114 G HN 0.468 nan 8.290 nan 0.000 0.508 115 E N 0.153 120.409 120.200 0.094 0.000 2.281 115 E HA 0.347 4.701 4.350 0.008 0.000 0.266 115 E C -0.254 176.446 176.600 0.166 0.000 0.893 115 E CA -0.763 55.682 56.400 0.074 0.000 0.798 115 E CB 1.707 31.414 29.700 0.011 0.000 1.245 115 E HN 0.345 nan 8.360 nan 0.000 0.410 116 E N 2.650 122.930 120.200 0.133 0.000 2.820 116 E HA -0.108 4.246 4.350 0.008 0.000 0.251 116 E C -0.299 176.401 176.600 0.166 0.000 0.944 116 E CA 0.716 57.212 56.400 0.161 0.000 0.955 116 E CB 0.251 29.988 29.700 0.061 0.000 0.904 116 E HN 0.550 nan 8.360 nan 0.000 0.513 117 F N 2.831 122.782 119.950 0.001 0.000 2.897 117 F HA 0.378 4.909 4.527 0.007 0.000 0.377 117 F C -0.368 175.481 175.800 0.081 0.000 0.917 117 F CA -0.582 57.387 58.000 -0.053 0.000 1.079 117 F CB 0.293 39.293 39.000 -0.001 0.000 1.068 117 F HN 0.239 nan 8.300 nan 0.000 0.581 118 M N 2.144 121.353 119.600 -0.652 0.000 2.530 118 M HA 0.383 4.867 4.480 0.008 0.000 0.307 118 M C -1.270 175.125 176.300 0.157 0.000 1.161 118 M CA -0.640 54.412 55.300 -0.413 0.000 0.903 118 M CB 2.391 34.462 32.600 -0.882 0.000 1.711 118 M HN 0.380 nan 8.290 nan 0.000 0.451 119 N N 0.639 119.499 118.700 0.266 0.000 3.550 119 N HA 0.561 5.306 4.740 0.008 0.000 0.345 119 N C -1.874 173.954 175.510 0.530 0.000 1.647 119 N CA -0.513 52.789 53.050 0.421 0.000 0.737 119 N CB 1.310 39.924 38.487 0.212 0.000 2.178 119 N HN 0.484 nan 8.380 nan 0.000 0.638 120 F N 0.310 120.364 119.950 0.173 0.000 2.831 120 F HA 0.312 4.843 4.527 0.007 0.000 0.346 120 F C -1.326 174.426 175.800 -0.080 0.000 1.224 120 F CA -0.991 56.982 58.000 -0.045 0.000 1.048 120 F CB 1.225 40.171 39.000 -0.091 0.000 1.339 120 F HN 0.489 nan 8.300 nan 0.000 0.514 121 D N 5.797 125.912 120.400 -0.475 0.000 2.383 121 D HA 0.187 4.831 4.640 0.008 0.000 0.245 121 D C 1.031 176.886 176.300 -0.741 0.000 1.263 121 D CA 0.137 53.880 54.000 -0.428 0.000 0.936 121 D CB 0.641 41.280 40.800 -0.269 0.000 1.053 121 D HN 0.531 nan 8.370 nan 0.000 0.507 122 L N 4.086 124.984 121.223 -0.542 0.000 2.042 122 L HA -0.171 4.174 4.340 0.008 0.000 0.210 122 L C 2.817 179.513 176.870 -0.290 0.000 1.076 122 L CA 2.345 56.941 54.840 -0.406 0.000 0.749 122 L CB -1.272 40.749 42.059 -0.064 0.000 0.893 122 L HN 0.469 nan 8.230 nan 0.000 0.432 123 K N 0.429 120.705 120.400 -0.207 0.000 2.242 123 K HA -0.217 4.107 4.320 0.008 0.000 0.206 123 K C 1.704 178.207 176.600 -0.163 0.000 1.045 123 K CA 2.153 58.353 56.287 -0.144 0.000 0.930 123 K CB -0.945 31.488 32.500 -0.112 0.000 0.726 123 K HN 0.814 nan 8.250 nan 0.000 0.462 124 Q N -3.154 116.496 119.800 -0.250 0.000 2.064 124 Q HA 0.318 4.663 4.340 0.008 0.000 0.213 124 Q C 0.951 176.755 176.000 -0.326 0.000 0.779 124 Q CA 0.151 55.819 55.803 -0.225 0.000 1.032 124 Q CB -0.022 28.612 28.738 -0.174 0.000 1.203 124 Q HN 0.589 nan 8.270 nan 0.000 0.457 125 G N 1.681 110.166 108.800 -0.525 0.000 2.361 125 G HA2 -0.291 3.674 3.960 0.008 0.000 0.294 125 G HA3 -0.291 3.674 3.960 0.008 0.000 0.294 125 G C -0.031 174.403 174.900 -0.775 0.000 1.004 125 G CA 1.156 45.851 45.100 -0.674 0.000 0.870 125 G HN 0.469 nan 8.290 nan 0.000 0.510 126 T N -1.138 112.877 114.554 -0.900 0.000 2.885 126 T HA 0.491 4.846 4.350 0.008 0.000 0.285 126 T C 0.221 174.687 174.700 -0.389 0.000 1.019 126 T CA -0.740 61.099 62.100 -0.434 0.000 1.010 126 T CB 1.433 70.197 68.868 -0.174 0.000 1.022 126 T HN 0.249 nan 8.240 nan 0.000 0.466 127 W N 2.383 123.795 121.300 0.187 0.000 2.666 127 W HA 0.332 4.995 4.660 0.006 0.000 0.445 127 W C 0.997 177.548 176.519 0.053 0.000 0.693 127 W CA -1.073 56.399 57.345 0.211 0.000 2.192 127 W CB -0.449 29.142 29.460 0.218 0.000 1.086 127 W HN 0.909 nan 8.180 nan 0.000 0.747 128 G N 0.913 109.794 108.800 0.135 0.000 2.353 128 G HA2 0.370 4.335 3.960 0.008 0.000 0.239 128 G HA3 0.370 4.335 3.960 0.008 0.000 0.239 128 G C 0.190 175.137 174.900 0.079 0.000 1.295 128 G CA 0.197 45.346 45.100 0.081 0.000 0.884 128 G HN 0.301 nan 8.290 nan 0.000 0.537 129 G N 0.655 109.502 108.800 0.078 0.000 2.649 129 G HA2 0.527 4.492 3.960 0.008 0.000 0.290 129 G HA3 0.527 4.492 3.960 0.008 0.000 0.290 129 G C 0.157 175.120 174.900 0.106 0.000 1.426 129 G CA 0.246 45.396 45.100 0.082 0.000 0.794 129 G HN 0.486 nan 8.290 nan 0.000 0.483 130 D N -1.726 118.752 120.400 0.131 0.000 2.380 130 D HA 0.041 4.685 4.640 0.008 0.000 0.212 130 D C -0.004 176.482 176.300 0.309 0.000 1.021 130 D CA -0.014 54.085 54.000 0.165 0.000 0.884 130 D CB 0.406 41.275 40.800 0.115 0.000 1.001 130 D HN 0.216 nan 8.370 nan 0.000 0.506 131 W N 1.870 123.225 121.300 0.092 0.000 2.215 131 W HA 0.309 4.971 4.660 0.003 0.000 0.342 131 W C -1.587 174.979 176.519 0.079 0.000 1.237 131 W CA -2.276 55.129 57.345 0.100 0.000 1.283 131 W CB 0.699 30.258 29.460 0.166 0.000 1.131 131 W HN -0.154 nan 8.180 nan 0.000 0.606 132 P HA -0.210 nan 4.420 nan 0.000 0.212 132 P C 1.471 178.796 177.300 0.042 0.000 1.180 132 P CA 2.514 65.630 63.100 0.026 0.000 0.906 132 P CB 0.178 31.825 31.700 -0.089 0.000 0.782 133 E N 0.449 120.669 120.200 0.033 0.000 2.110 133 E HA -0.148 4.206 4.350 0.008 0.000 0.193 133 E C 1.883 178.571 176.600 0.148 0.000 0.988 133 E CA 1.569 57.990 56.400 0.035 0.000 0.804 133 E CB -1.509 28.181 29.700 -0.016 0.000 0.745 133 E HN 0.151 nan 8.360 nan 0.000 0.458 134 A N 0.910 123.957 122.820 0.379 0.000 2.272 134 A HA -0.014 4.310 4.320 0.008 0.000 0.213 134 A C 2.044 179.687 177.584 0.098 0.000 1.183 134 A CA 0.887 53.095 52.037 0.286 0.000 0.719 134 A CB -0.455 18.811 19.000 0.444 0.000 0.771 134 A HN 0.280 nan 8.150 nan 0.000 0.484 135 L N -3.287 117.980 121.223 0.074 0.000 2.948 135 L HA 0.224 4.568 4.340 0.008 0.000 0.259 135 L C 2.478 179.327 176.870 -0.034 0.000 1.136 135 L CA 0.617 55.475 54.840 0.031 0.000 0.959 135 L CB -0.102 41.991 42.059 0.057 0.000 1.370 135 L HN 0.260 nan 8.230 nan 0.000 0.552 136 A N 1.056 123.838 122.820 -0.065 0.000 1.854 136 A HA -0.069 4.255 4.320 0.008 0.000 0.214 136 A C 2.078 179.523 177.584 -0.231 0.000 1.192 136 A CA 1.249 53.214 52.037 -0.121 0.000 0.611 136 A CB -0.436 18.493 19.000 -0.118 0.000 0.832 136 A HN 0.241 nan 8.150 nan 0.000 0.442 137 I N -0.424 119.941 120.570 -0.342 0.000 2.226 137 I HA -0.238 3.936 4.170 0.008 0.000 0.245 137 I C 2.812 178.467 176.117 -0.769 0.000 1.100 137 I CA 1.414 62.304 61.300 -0.683 0.000 1.374 137 I CB -0.425 37.043 38.000 -0.886 0.000 1.057 137 I HN 0.429 nan 8.210 nan 0.000 0.413 138 S N 0.508 115.929 115.700 -0.466 0.000 2.377 138 S HA -0.363 4.111 4.470 0.008 0.000 0.224 138 S C 2.124 176.691 174.600 -0.056 0.000 1.042 138 S CA 2.198 60.285 58.200 -0.188 0.000 1.086 138 S CB -0.416 62.827 63.200 0.073 0.000 0.995 138 S HN 0.484 nan 8.310 nan 0.000 0.428 139 Q N 0.082 119.859 119.800 -0.038 0.000 2.226 139 Q HA -0.169 4.176 4.340 0.008 0.000 0.204 139 Q C 2.308 178.290 176.000 -0.029 0.000 0.975 139 Q CA 1.475 57.286 55.803 0.013 0.000 0.866 139 Q CB -0.095 28.641 28.738 -0.003 0.000 0.915 139 Q HN 0.631 nan 8.270 nan 0.000 0.440 140 R N -0.839 119.570 120.500 -0.152 0.000 2.075 140 R HA -0.146 4.198 4.340 0.008 0.000 0.232 140 R C 1.570 177.840 176.300 -0.051 0.000 1.126 140 R CA 1.608 57.614 56.100 -0.156 0.000 0.963 140 R CB -0.252 29.864 30.300 -0.307 0.000 0.858 140 R HN 0.289 nan 8.270 nan 0.000 0.435 141 W N 0.904 121.998 121.300 -0.344 0.000 2.476 141 W HA 0.037 4.703 4.660 0.010 0.000 0.281 141 W C 1.976 178.421 176.519 -0.123 0.000 1.230 141 W CA 0.216 57.259 57.345 -0.504 0.000 1.287 141 W CB -0.465 28.192 29.460 -1.339 0.000 1.108 141 W HN 0.225 nan 8.180 nan 0.000 0.567 142 Q N -0.004 119.993 119.800 0.328 0.000 2.119 142 Q HA -0.151 4.194 4.340 0.008 0.000 0.201 142 Q C 2.453 178.579 176.000 0.211 0.000 0.972 142 Q CA 2.294 58.339 55.803 0.403 0.000 0.847 142 Q CB -1.109 27.841 28.738 0.354 0.000 0.903 142 Q HN 0.573 nan 8.270 nan 0.000 0.433 143 Q N 0.844 120.723 119.800 0.131 0.000 2.124 143 Q HA -0.107 4.237 4.340 0.008 0.000 0.202 143 Q C 1.082 177.129 176.000 0.078 0.000 0.977 143 Q CA 1.025 56.875 55.803 0.079 0.000 0.850 143 Q CB -0.479 28.280 28.738 0.036 0.000 0.901 143 Q HN 0.304 nan 8.270 nan 0.000 0.429 144 Q N 1.369 121.226 119.800 0.096 0.000 2.297 144 Q HA 0.264 4.608 4.340 0.008 0.000 0.267 144 Q C -1.104 174.945 176.000 0.082 0.000 1.006 144 Q CA -0.053 55.796 55.803 0.076 0.000 0.896 144 Q CB 0.838 29.617 28.738 0.069 0.000 1.186 144 Q HN 0.718 nan 8.270 nan 0.000 0.392 145 D N 0.504 120.936 120.400 0.053 0.000 2.345 145 D HA 0.004 4.648 4.640 0.008 0.000 0.247 145 D C 0.074 176.400 176.300 0.043 0.000 1.108 145 D CA 0.023 54.054 54.000 0.051 0.000 0.894 145 D CB 0.554 41.373 40.800 0.033 0.000 1.203 145 D HN 0.241 nan 8.370 nan 0.000 0.430 146 K N 1.243 121.675 120.400 0.053 0.000 2.971 146 K HA -0.248 4.077 4.320 0.008 0.000 0.265 146 K C 1.091 177.713 176.600 0.037 0.000 1.052 146 K CA 0.880 57.192 56.287 0.042 0.000 0.780 146 K CB -2.161 30.350 32.500 0.018 0.000 1.214 146 K HN 0.577 nan 8.250 nan 0.000 0.478 147 A N -0.364 122.500 122.820 0.072 0.000 1.898 147 A HA 0.294 4.618 4.320 0.008 0.000 0.214 147 A C 2.507 180.193 177.584 0.170 0.000 1.183 147 A CA 1.571 53.646 52.037 0.064 0.000 0.622 147 A CB -0.719 18.306 19.000 0.041 0.000 0.824 147 A HN 0.976 nan 8.150 nan 0.000 0.444 148 A N 0.069 123.056 122.820 0.278 0.000 1.978 148 A HA -0.209 4.116 4.320 0.008 0.000 0.220 148 A C 1.831 179.448 177.584 0.054 0.000 1.170 148 A CA 2.148 54.265 52.037 0.134 0.000 0.636 148 A CB -0.492 18.601 19.000 0.155 0.000 0.810 148 A HN 0.537 nan 8.150 nan 0.000 0.448 149 N N -1.052 117.680 118.700 0.054 0.000 2.414 149 N HA 0.061 4.806 4.740 0.008 0.000 0.177 149 N C 1.475 176.994 175.510 0.015 0.000 1.062 149 N CA 0.624 53.699 53.050 0.042 0.000 0.890 149 N CB -0.092 38.420 38.487 0.041 0.000 1.070 149 N HN 0.432 nan 8.380 nan 0.000 0.454 150 K N 1.091 121.486 120.400 -0.010 0.000 2.074 150 K HA -0.126 4.199 4.320 0.008 0.000 0.209 150 K C 1.246 177.842 176.600 -0.007 0.000 1.048 150 K CA 1.072 57.347 56.287 -0.020 0.000 0.926 150 K CB -0.010 32.451 32.500 -0.064 0.000 0.713 150 K HN 0.347 nan 8.250 nan 0.000 0.444 151 E N 0.642 120.792 120.200 -0.084 0.000 2.106 151 E HA -0.174 4.181 4.350 0.008 0.000 0.192 151 E C 2.590 179.207 176.600 0.028 0.000 0.984 151 E CA 1.280 57.619 56.400 -0.102 0.000 0.806 151 E CB -0.620 28.858 29.700 -0.370 0.000 0.750 151 E HN 0.297 nan 8.360 nan 0.000 0.458 152 L N 1.210 122.459 121.223 0.043 0.000 2.012 152 L HA -0.181 4.164 4.340 0.008 0.000 0.210 152 L C 2.767 179.690 176.870 0.088 0.000 1.073 152 L CA 2.780 57.689 54.840 0.114 0.000 0.748 152 L CB -2.078 40.050 42.059 0.115 0.000 0.891 152 L HN 0.149 nan 8.230 nan 0.000 0.431 153 T N -1.241 113.356 114.554 0.071 0.000 2.652 153 T HA -0.195 4.159 4.350 0.008 0.000 0.267 153 T C 1.818 176.558 174.700 0.066 0.000 1.039 153 T CA 1.798 63.932 62.100 0.056 0.000 1.153 153 T CB -0.493 68.400 68.868 0.043 0.000 0.863 153 T HN 0.619 nan 8.240 nan 0.000 0.428 154 F N 1.095 121.011 119.950 -0.056 0.000 2.065 154 F HA -0.109 4.422 4.527 0.008 0.000 0.298 154 F C 2.037 177.800 175.800 -0.061 0.000 1.112 154 F CA 1.367 59.317 58.000 -0.083 0.000 1.212 154 F CB -0.322 38.599 39.000 -0.132 0.000 0.975 154 F HN 0.063 nan 8.300 nan 0.000 0.476 155 L N -0.722 120.598 121.223 0.162 0.000 2.007 155 L HA -0.187 4.158 4.340 0.008 0.000 0.205 155 L C 2.396 179.285 176.870 0.032 0.000 1.073 155 L CA 1.157 56.052 54.840 0.091 0.000 0.744 155 L CB -0.559 41.586 42.059 0.142 0.000 0.898 155 L HN 0.179 nan 8.230 nan 0.000 0.435 156 L N -1.792 119.460 121.223 0.049 0.000 2.270 156 L HA -0.124 4.220 4.340 0.008 0.000 0.210 156 L C 2.443 179.327 176.870 0.023 0.000 1.104 156 L CA 1.019 55.881 54.840 0.036 0.000 0.804 156 L CB -0.050 42.036 42.059 0.044 0.000 0.937 156 L HN 0.332 nan 8.230 nan 0.000 0.450 157 F N -1.134 118.825 119.950 0.014 0.000 2.387 157 F HA -0.033 4.499 4.527 0.008 0.000 0.278 157 F C 2.622 178.431 175.800 0.015 0.000 1.010 157 F CA 0.764 58.778 58.000 0.024 0.000 1.236 157 F CB -0.988 38.027 39.000 0.025 0.000 1.137 157 F HN 0.138 nan 8.300 nan 0.000 0.604 158 S N -0.571 115.076 115.700 -0.088 0.000 2.436 158 S HA -0.177 4.298 4.470 0.008 0.000 0.228 158 S C 2.079 176.560 174.600 -0.199 0.000 1.014 158 S CA 0.969 59.067 58.200 -0.170 0.000 0.950 158 S CB -1.314 61.697 63.200 -0.314 0.000 0.784 158 S HN 0.845 nan 8.310 nan 0.000 0.504 159 c N 3.829 122.272 118.600 -0.261 0.000 2.440 159 c HA 0.039 4.614 4.570 0.008 0.000 0.282 159 c C -0.603 173.485 174.090 -0.003 0.000 1.223 159 c CA 1.276 57.508 56.329 -0.161 0.000 1.744 159 c CB -1.306 41.136 42.510 -0.114 0.000 2.061 159 c HN 0.446 nan 8.230 nan 0.000 0.456 160 P HA -0.021 nan 4.420 nan 0.000 0.249 160 P C 1.138 178.469 177.300 0.052 0.000 1.229 160 P CA 1.278 64.399 63.100 0.036 0.000 0.788 160 P CB -0.633 31.081 31.700 0.023 0.000 1.072 161 H N 1.836 120.903 119.070 -0.006 0.000 2.284 161 H HA 0.051 4.611 4.556 0.007 0.000 0.304 161 H C 1.817 177.169 175.328 0.040 0.000 1.069 161 H CA 1.508 57.567 56.048 0.020 0.000 1.327 161 H CB 0.106 29.881 29.762 0.022 0.000 1.387 161 H HN 0.039 nan 8.280 nan 0.000 0.498 162 R N -0.001 120.670 120.500 0.284 0.000 2.115 162 R HA -0.081 4.263 4.340 0.008 0.000 0.230 162 R C 2.482 178.929 176.300 0.245 0.000 1.111 162 R CA 0.885 57.155 56.100 0.283 0.000 0.976 162 R CB -0.224 30.293 30.300 0.362 0.000 0.870 162 R HN 0.200 nan 8.270 nan 0.000 0.445 163 L N 1.251 122.565 121.223 0.151 0.000 2.201 163 L HA -0.151 4.194 4.340 0.008 0.000 0.212 163 L C 2.680 179.583 176.870 0.056 0.000 1.105 163 L CA 1.975 56.869 54.840 0.090 0.000 0.775 163 L CB -0.461 41.624 42.059 0.043 0.000 0.913 163 L HN 0.051 nan 8.230 nan 0.000 0.440 164 R N -0.103 120.409 120.500 0.019 0.000 2.073 164 R HA -0.084 4.260 4.340 0.008 0.000 0.229 164 R C 2.014 178.294 176.300 -0.033 0.000 1.120 164 R CA 1.509 57.598 56.100 -0.018 0.000 0.967 164 R CB -1.435 28.825 30.300 -0.066 0.000 0.862 164 R HN 0.645 nan 8.270 nan 0.000 0.436 165 E N 0.128 120.287 120.200 -0.068 0.000 2.049 165 E HA -0.203 4.152 4.350 0.008 0.000 0.198 165 E C 2.039 178.507 176.600 -0.220 0.000 1.007 165 E CA 1.597 57.887 56.400 -0.183 0.000 0.809 165 E CB -0.209 29.310 29.700 -0.303 0.000 0.749 165 E HN 0.753 nan 8.360 nan 0.000 0.450 166 H N -0.084 118.928 119.070 -0.096 0.000 2.428 166 H HA -0.054 4.506 4.556 0.008 0.000 0.296 166 H C 2.350 177.704 175.328 0.042 0.000 1.062 166 H CA 0.879 56.886 56.048 -0.068 0.000 1.350 166 H CB -0.089 29.505 29.762 -0.281 0.000 1.403 166 H HN 0.119 nan 8.280 nan 0.000 0.533 167 L N 1.614 122.912 121.223 0.125 0.000 2.191 167 L HA -0.121 4.224 4.340 0.008 0.000 0.212 167 L C 1.832 178.752 176.870 0.084 0.000 1.103 167 L CA 1.565 56.469 54.840 0.106 0.000 0.769 167 L CB -0.144 41.953 42.059 0.064 0.000 0.908 167 L HN 0.138 nan 8.230 nan 0.000 0.438 168 E N -0.740 119.489 120.200 0.047 0.000 2.127 168 E HA 0.004 4.359 4.350 0.008 0.000 0.191 168 E C 1.638 178.259 176.600 0.034 0.000 0.964 168 E CA 0.331 56.748 56.400 0.029 0.000 0.832 168 E CB 0.023 29.722 29.700 -0.002 0.000 0.790 168 E HN 0.383 nan 8.360 nan 0.000 0.465 169 R N 0.213 120.728 120.500 0.024 0.000 2.423 169 R HA 0.134 4.479 4.340 0.008 0.000 0.248 169 R C 0.620 176.989 176.300 0.115 0.000 1.019 169 R CA 0.300 56.417 56.100 0.029 0.000 1.119 169 R CB 0.672 30.945 30.300 -0.045 0.000 1.176 169 R HN 0.119 nan 8.270 nan 0.000 0.526 170 G N -0.515 108.385 108.800 0.166 0.000 5.068 170 G HA2 -0.061 3.904 3.960 0.008 0.000 0.218 170 G HA3 -0.061 3.904 3.960 0.008 0.000 0.218 170 G C 0.666 175.674 174.900 0.180 0.000 0.891 170 G CA -0.490 44.736 45.100 0.210 0.000 0.776 170 G HN 0.008 nan 8.290 nan 0.000 0.284 171 R N 0.848 121.427 120.500 0.131 0.000 2.119 171 R HA -0.126 4.218 4.340 0.008 0.000 0.246 171 R C 2.360 178.729 176.300 0.115 0.000 1.146 171 R CA 2.263 58.434 56.100 0.119 0.000 0.962 171 R CB -0.628 29.720 30.300 0.079 0.000 0.863 171 R HN 0.368 nan 8.270 nan 0.000 0.442 172 G N -0.268 108.576 108.800 0.073 0.000 2.421 172 G HA2 -0.214 3.750 3.960 0.008 0.000 0.217 172 G HA3 -0.214 3.750 3.960 0.008 0.000 0.217 172 G C 1.164 176.120 174.900 0.095 0.000 1.143 172 G CA 0.659 45.802 45.100 0.072 0.000 0.784 172 G HN 0.474 nan 8.290 nan 0.000 0.541 173 N N 0.336 119.039 118.700 0.005 0.000 2.058 173 N HA -0.059 4.686 4.740 0.008 0.000 0.191 173 N C 1.984 177.665 175.510 0.285 0.000 1.037 173 N CA 0.672 53.696 53.050 -0.043 0.000 0.848 173 N CB -0.143 38.023 38.487 -0.536 0.000 1.021 173 N HN 0.042 nan 8.380 nan 0.000 0.422 174 L N 1.735 123.151 121.223 0.322 0.000 1.990 174 L HA -0.182 4.162 4.340 0.008 0.000 0.213 174 L C 2.071 179.154 176.870 0.354 0.000 1.072 174 L CA 1.854 56.925 54.840 0.386 0.000 0.755 174 L CB -1.216 41.023 42.059 0.299 0.000 0.889 174 L HN 0.330 nan 8.230 nan 0.000 0.432 175 E N -1.615 118.745 120.200 0.267 0.000 2.268 175 E HA -0.204 4.151 4.350 0.008 0.000 0.195 175 E C 0.431 177.191 176.600 0.267 0.000 0.995 175 E CA -0.125 56.403 56.400 0.214 0.000 0.836 175 E CB -0.152 29.640 29.700 0.154 0.000 0.763 175 E HN 0.449 nan 8.360 nan 0.000 0.491 176 W N 3.014 124.402 121.300 0.146 0.000 2.480 176 W HA -0.136 4.529 4.660 0.008 0.000 0.337 176 W C -0.612 176.084 176.519 0.294 0.000 1.201 176 W CA 0.200 57.630 57.345 0.140 0.000 1.309 176 W CB 0.318 29.787 29.460 0.015 0.000 1.168 176 W HN -0.311 nan 8.180 nan 0.000 0.566 177 K N 5.258 125.686 120.400 0.046 0.000 2.541 177 K HA 0.153 4.478 4.320 0.008 0.000 0.250 177 K C -1.164 175.521 176.600 0.142 0.000 0.950 177 K CA -0.810 55.469 56.287 -0.012 0.000 0.805 177 K CB 1.934 34.480 32.500 0.077 0.000 1.166 177 K HN 0.510 nan 8.250 nan 0.000 0.430 178 E N 5.428 125.734 120.200 0.178 0.000 2.182 178 E HA 0.300 4.654 4.350 0.008 0.000 0.258 178 E C -2.518 174.193 176.600 0.186 0.000 0.879 178 E CA -2.342 54.234 56.400 0.293 0.000 0.754 178 E CB 1.371 31.346 29.700 0.459 0.000 1.162 178 E HN 0.206 nan 8.360 nan 0.000 0.419 179 P HA 0.136 nan 4.420 nan 0.000 0.270 179 P C -2.644 174.598 177.300 -0.097 0.000 1.223 179 P CA -1.206 61.777 63.100 -0.194 0.000 0.785 179 P CB 0.175 31.853 31.700 -0.037 0.000 0.923 180 P HA 0.221 nan 4.420 nan 0.000 0.290 180 P C -0.610 176.742 177.300 0.086 0.000 1.283 180 P CA -0.537 62.600 63.100 0.062 0.000 0.869 180 P CB 0.848 32.536 31.700 -0.021 0.000 1.100 181 S N 2.397 118.225 115.700 0.213 0.000 2.565 181 S HA 0.451 4.925 4.470 0.008 0.000 0.276 181 S C 0.305 175.083 174.600 0.297 0.000 1.326 181 S CA -0.273 58.058 58.200 0.218 0.000 1.045 181 S CB -0.128 63.199 63.200 0.211 0.000 0.918 181 S HN 0.324 nan 8.310 nan 0.000 0.505 182 M N 3.071 122.783 119.600 0.186 0.000 2.181 182 M HA 0.487 4.972 4.480 0.008 0.000 0.323 182 M C -0.185 176.225 176.300 0.184 0.000 1.004 182 M CA -0.423 54.970 55.300 0.156 0.000 0.941 182 M CB 1.414 34.039 32.600 0.041 0.000 1.579 182 M HN 0.535 nan 8.290 nan 0.000 0.427 183 R N 1.904 122.563 120.500 0.266 0.000 2.856 183 R HA 0.826 5.170 4.340 0.008 0.000 0.258 183 R C -1.192 175.193 176.300 0.142 0.000 1.066 183 R CA -0.620 55.610 56.100 0.217 0.000 1.045 183 R CB 1.330 31.830 30.300 0.333 0.000 1.178 183 R HN 0.547 nan 8.270 nan 0.000 0.499 184 L N 0.703 121.995 121.223 0.116 0.000 2.400 184 L HA 0.369 4.714 4.340 0.008 0.000 0.261 184 L C -1.065 175.861 176.870 0.094 0.000 1.554 184 L CA 0.121 55.021 54.840 0.100 0.000 0.774 184 L CB 0.513 42.618 42.059 0.076 0.000 0.964 184 L HN 0.660 nan 8.230 nan 0.000 0.524 185 K N 1.170 121.631 120.400 0.101 0.000 2.090 185 K HA 0.973 5.297 4.320 0.008 0.000 0.249 185 K C -0.087 176.555 176.600 0.070 0.000 0.995 185 K CA -0.133 56.203 56.287 0.083 0.000 0.914 185 K CB 1.681 34.232 32.500 0.085 0.000 1.057 185 K HN 0.876 nan 8.250 nan 0.000 0.462 186 A N 0.841 123.691 122.820 0.051 0.000 2.651 186 A HA 0.645 4.969 4.320 0.008 0.000 0.290 186 A C 0.266 177.860 177.584 0.017 0.000 1.185 186 A CA -0.123 51.928 52.037 0.025 0.000 0.746 186 A CB 0.167 19.169 19.000 0.004 0.000 1.213 186 A HN 1.476 nan 8.150 nan 0.000 0.429 187 R N 2.778 123.288 120.500 0.018 0.000 2.594 187 R HA 0.698 5.042 4.340 0.008 0.000 0.272 187 R C -2.917 173.383 176.300 -0.001 0.000 1.074 187 R CA -1.273 54.836 56.100 0.014 0.000 1.105 187 R CB -0.783 29.529 30.300 0.020 0.000 1.008 187 R HN 0.565 nan 8.270 nan 0.000 0.472 188 P HA 0.349 nan 4.420 nan 0.000 0.291 188 P C -0.022 177.275 177.300 -0.006 0.000 1.378 188 P CA 0.074 63.169 63.100 -0.008 0.000 0.853 188 P CB 1.296 32.992 31.700 -0.005 0.000 1.002 189 S N 2.992 118.686 115.700 -0.011 0.000 2.121 189 S HA 0.367 4.842 4.470 0.008 0.000 0.153 189 S C 1.218 175.813 174.600 -0.008 0.000 1.392 189 S CA 0.436 58.631 58.200 -0.007 0.000 2.333 189 S CB -1.325 61.869 63.200 -0.010 0.000 0.305 189 S HN 0.534 nan 8.310 nan 0.000 0.351 190 S N 3.096 118.790 115.700 -0.009 0.000 2.737 190 S HA 0.457 4.931 4.470 0.008 0.000 0.315 190 S C -2.067 172.526 174.600 -0.012 0.000 1.236 190 S CA -0.898 57.297 58.200 -0.009 0.000 1.093 190 S CB -1.039 62.155 63.200 -0.010 0.000 0.832 190 S HN 0.368 nan 8.310 nan 0.000 0.507 191 P HA 0.348 nan 4.420 nan 0.000 0.269 191 P C 1.285 178.578 177.300 -0.012 0.000 1.217 191 P CA 1.109 64.203 63.100 -0.010 0.000 0.783 191 P CB 0.529 32.225 31.700 -0.006 0.000 0.898 192 G N -1.246 107.546 108.800 -0.014 0.000 2.234 192 G HA2 -0.207 3.758 3.960 0.008 0.000 0.260 192 G HA3 -0.207 3.758 3.960 0.008 0.000 0.260 192 G C 0.129 175.016 174.900 -0.023 0.000 0.987 192 G CA 0.058 45.149 45.100 -0.015 0.000 0.625 192 G HN 0.754 nan 8.290 nan 0.000 0.532 193 F N 0.474 120.406 119.950 -0.028 0.000 2.824 193 F HA 0.931 5.462 4.527 0.008 0.000 0.375 193 F C 0.388 176.159 175.800 -0.049 0.000 1.190 193 F CA -0.082 57.892 58.000 -0.043 0.000 1.180 193 F CB 0.359 39.335 39.000 -0.039 0.000 1.477 193 F HN 1.195 nan 8.300 nan 0.000 0.542 194 S N 0.971 116.636 115.700 -0.058 0.000 2.523 194 S HA 0.588 5.063 4.470 0.008 0.000 0.275 194 S C 0.080 174.629 174.600 -0.086 0.000 1.281 194 S CA -0.481 57.685 58.200 -0.056 0.000 1.050 194 S CB 1.327 64.501 63.200 -0.043 0.000 0.937 194 S HN 1.702 nan 8.310 nan 0.000 0.492 195 V N 6.145 126.019 119.914 -0.066 0.000 2.389 195 V HA 0.346 4.470 4.120 0.008 0.000 0.264 195 V C -0.065 175.986 176.094 -0.072 0.000 1.049 195 V CA -0.536 61.714 62.300 -0.083 0.000 0.932 195 V CB 0.188 31.980 31.823 -0.052 0.000 1.011 195 V HN 0.806 nan 8.190 nan 0.000 0.475 196 L N 6.122 127.267 121.223 -0.130 0.000 2.426 196 L HA 0.353 4.697 4.340 0.008 0.000 0.271 196 L C 0.377 177.259 176.870 0.020 0.000 1.169 196 L CA 0.456 55.254 54.840 -0.070 0.000 0.836 196 L CB 1.144 43.112 42.059 -0.152 0.000 1.112 196 L HN 0.604 nan 8.230 nan 0.000 0.465 197 T N 1.871 116.492 114.554 0.113 0.000 2.906 197 T HA 0.146 4.500 4.350 0.008 0.000 0.302 197 T C -0.836 173.973 174.700 0.182 0.000 1.002 197 T CA -0.386 61.807 62.100 0.155 0.000 0.988 197 T CB 1.028 69.961 68.868 0.107 0.000 0.972 197 T HN 0.579 nan 8.240 nan 0.000 0.447 198 c N 4.465 123.194 118.600 0.216 0.000 2.281 198 c HA 0.620 5.195 4.570 0.008 0.000 0.336 198 c C 0.395 174.462 174.090 -0.038 0.000 1.217 198 c CA -0.241 56.119 56.329 0.052 0.000 1.730 198 c CB -1.605 40.821 42.510 -0.141 0.000 2.338 198 c HN 0.881 nan 8.230 nan 0.000 0.521 199 S N 4.475 120.137 115.700 -0.064 0.000 2.456 199 S HA 0.752 5.227 4.470 0.008 0.000 0.316 199 S C -0.274 174.058 174.600 -0.447 0.000 1.089 199 S CA -0.444 57.590 58.200 -0.277 0.000 1.101 199 S CB 1.456 64.575 63.200 -0.134 0.000 0.995 199 S HN 1.042 nan 8.310 nan 0.000 0.468 200 A N 3.325 125.761 122.820 -0.640 0.000 2.304 200 A HA 0.810 5.134 4.320 0.008 0.000 0.314 200 A C -0.960 176.345 177.584 -0.465 0.000 1.187 200 A CA -0.598 51.200 52.037 -0.397 0.000 0.810 200 A CB 0.243 19.107 19.000 -0.227 0.000 1.183 200 A HN 0.655 nan 8.150 nan 0.000 0.487 201 F N 1.262 121.306 119.950 0.156 0.000 2.450 201 F HA 0.478 5.010 4.527 0.008 0.000 0.332 201 F C 1.088 177.058 175.800 0.284 0.000 1.093 201 F CA -0.335 57.816 58.000 0.252 0.000 1.003 201 F CB 1.839 40.972 39.000 0.222 0.000 1.151 201 F HN 0.607 nan 8.300 nan 0.000 0.474 202 S N 2.699 118.647 115.700 0.413 0.000 4.216 202 S HA -0.179 4.296 4.470 0.008 0.000 0.260 202 S C -0.749 174.036 174.600 0.308 0.000 0.746 202 S CA 0.569 58.928 58.200 0.266 0.000 1.304 202 S CB -1.699 61.652 63.200 0.251 0.000 1.988 202 S HN 0.643 nan 8.310 nan 0.000 0.386 203 F N 0.359 120.470 119.950 0.268 0.000 2.643 203 F HA 0.877 5.409 4.527 0.007 0.000 0.314 203 F C -0.964 175.091 175.800 0.424 0.000 1.096 203 F CA -1.556 56.565 58.000 0.200 0.000 0.953 203 F CB 1.262 40.205 39.000 -0.095 0.000 1.345 203 F HN 0.229 nan 8.300 nan 0.000 0.468 204 Y N 2.229 122.787 120.300 0.429 0.000 2.519 204 Y HA 0.575 5.129 4.550 0.008 0.000 0.336 204 Y C -2.846 173.064 175.900 0.017 0.000 1.089 204 Y CA -2.090 56.053 58.100 0.072 0.000 1.025 204 Y CB 2.875 40.880 38.460 -0.758 0.000 1.318 204 Y HN 0.513 nan 8.280 nan 0.000 0.452 205 P HA 0.210 nan 4.420 nan 0.000 0.277 205 P C -2.510 174.500 177.300 -0.484 0.000 1.276 205 P CA -1.275 61.253 63.100 -0.954 0.000 0.788 205 P CB 0.806 32.058 31.700 -0.747 0.000 1.114 206 P HA 0.039 nan 4.420 nan 0.000 0.237 206 P C 0.057 177.239 177.300 -0.197 0.000 1.178 206 P CA 0.769 63.508 63.100 -0.602 0.000 0.766 206 P CB 0.070 30.993 31.700 -1.295 0.000 0.876 207 E N 0.760 120.777 120.200 -0.305 0.000 2.328 207 E HA 0.302 4.656 4.350 0.008 0.000 0.265 207 E C -0.244 176.199 176.600 -0.263 0.000 1.057 207 E CA 0.440 56.675 56.400 -0.274 0.000 0.916 207 E CB -0.243 29.284 29.700 -0.288 0.000 0.993 207 E HN 0.124 nan 8.360 nan 0.000 0.446 208 L N 2.327 123.418 121.223 -0.219 0.000 2.676 208 L HA 0.215 4.560 4.340 0.008 0.000 0.262 208 L C -1.548 175.200 176.870 -0.203 0.000 0.932 208 L CA -0.261 54.431 54.840 -0.246 0.000 0.932 208 L CB 1.852 43.655 42.059 -0.427 0.000 1.355 208 L HN 0.213 nan 8.230 nan 0.000 0.421 209 Q N 5.520 125.211 119.800 -0.182 0.000 2.372 209 Q HA 0.573 4.918 4.340 0.008 0.000 0.259 209 Q C -0.381 175.520 176.000 -0.165 0.000 0.993 209 Q CA -0.379 55.332 55.803 -0.152 0.000 0.854 209 Q CB 1.990 30.652 28.738 -0.126 0.000 1.231 209 Q HN 0.599 nan 8.270 nan 0.000 0.462 210 L N 1.899 123.018 121.223 -0.174 0.000 2.379 210 L HA 0.913 5.258 4.340 0.008 0.000 0.269 210 L C 0.659 177.388 176.870 -0.236 0.000 1.084 210 L CA -0.530 54.169 54.840 -0.236 0.000 0.802 210 L CB 1.249 43.150 42.059 -0.263 0.000 1.175 210 L HN 0.786 nan 8.230 nan 0.000 0.448 211 R N 2.663 122.958 120.500 -0.341 0.000 2.563 211 R HA 0.555 4.899 4.340 0.008 0.000 0.262 211 R C -1.652 174.455 176.300 -0.322 0.000 1.128 211 R CA -0.728 55.228 56.100 -0.240 0.000 0.969 211 R CB 0.483 30.719 30.300 -0.107 0.000 1.251 211 R HN 0.397 nan 8.270 nan 0.000 0.442 212 F N 1.244 121.220 119.950 0.043 0.000 2.378 212 F HA 0.846 5.377 4.527 0.007 0.000 0.325 212 F C 0.682 176.523 175.800 0.068 0.000 1.097 212 F CA -1.139 56.921 58.000 0.099 0.000 1.079 212 F CB 1.829 40.932 39.000 0.173 0.000 1.240 212 F HN 0.364 nan 8.300 nan 0.000 0.519 213 L N 1.622 122.991 121.223 0.244 0.000 2.516 213 L HA 0.545 4.889 4.340 0.008 0.000 0.267 213 L C -0.261 176.421 176.870 -0.313 0.000 0.957 213 L CA -0.849 53.987 54.840 -0.007 0.000 0.860 213 L CB 1.794 43.843 42.059 -0.016 0.000 1.265 213 L HN 0.725 nan 8.230 nan 0.000 0.403 214 R N 1.548 121.755 120.500 -0.489 0.000 2.210 214 R HA 0.504 4.849 4.340 0.008 0.000 0.338 214 R C 0.868 176.984 176.300 -0.307 0.000 1.062 214 R CA 0.532 56.210 56.100 -0.704 0.000 0.902 214 R CB -0.419 29.535 30.300 -0.577 0.000 1.050 214 R HN 0.992 nan 8.270 nan 0.000 0.461 215 N N 0.184 118.743 118.700 -0.234 0.000 2.678 215 N HA -0.025 4.720 4.740 0.008 0.000 0.249 215 N C 1.998 177.463 175.510 -0.076 0.000 1.119 215 N CA 2.474 55.461 53.050 -0.106 0.000 0.718 215 N CB -1.676 36.767 38.487 -0.073 0.000 1.060 215 N HN 2.548 nan 8.380 nan 0.000 0.552 216 G N -4.084 104.666 108.800 -0.083 0.000 2.358 216 G HA2 0.286 4.250 3.960 0.008 0.000 0.224 216 G HA3 0.286 4.250 3.960 0.008 0.000 0.224 216 G C 1.171 176.039 174.900 -0.054 0.000 1.073 216 G CA 1.643 46.710 45.100 -0.054 0.000 0.635 216 G HN 2.202 nan 8.290 nan 0.000 0.509 217 L N 1.236 122.421 121.223 -0.064 0.000 2.473 217 L HA 0.838 5.183 4.340 0.008 0.000 0.268 217 L C 1.483 178.321 176.870 -0.055 0.000 1.215 217 L CA 0.494 55.303 54.840 -0.053 0.000 0.823 217 L CB -0.608 41.420 42.059 -0.052 0.000 1.099 217 L HN 2.225 nan 8.230 nan 0.000 0.483 218 A N 1.541 124.343 122.820 -0.030 0.000 2.531 218 A HA 0.536 4.860 4.320 0.008 0.000 0.236 218 A C 1.176 178.758 177.584 -0.002 0.000 1.062 218 A CA 0.597 52.628 52.037 -0.009 0.000 0.760 218 A CB -0.126 18.875 19.000 0.001 0.000 0.995 218 A HN 2.582 nan 8.150 nan 0.000 0.501 219 A N 1.754 124.599 122.820 0.043 0.000 2.551 219 A HA 0.584 4.908 4.320 0.008 0.000 0.252 219 A C 1.321 178.986 177.584 0.136 0.000 1.199 219 A CA 1.057 53.153 52.037 0.098 0.000 0.972 219 A CB -0.639 18.466 19.000 0.174 0.000 1.153 219 A HN 2.887 nan 8.150 nan 0.000 0.559 220 G N -0.452 108.414 108.800 0.110 0.000 2.693 220 G HA2 0.082 4.047 3.960 0.008 0.000 0.226 220 G HA3 0.082 4.047 3.960 0.008 0.000 0.226 220 G C 0.259 175.269 174.900 0.183 0.000 1.354 220 G CA 0.270 45.436 45.100 0.111 0.000 0.873 220 G HN 1.612 nan 8.290 nan 0.000 0.562 221 T N -1.160 113.494 114.554 0.167 0.000 2.923 221 T HA 0.791 5.146 4.350 0.008 0.000 0.281 221 T C 1.248 176.155 174.700 0.345 0.000 0.995 221 T CA 0.864 63.111 62.100 0.245 0.000 0.985 221 T CB 1.372 70.291 68.868 0.085 0.000 1.114 221 T HN 2.105 nan 8.240 nan 0.000 0.548 222 G N -0.458 108.647 108.800 0.509 0.000 2.945 222 G HA2 0.591 4.556 3.960 0.008 0.000 0.156 222 G HA3 0.591 4.556 3.960 0.008 0.000 0.156 222 G C -0.296 174.706 174.900 0.169 0.000 1.375 222 G CA 0.035 45.305 45.100 0.285 0.000 1.039 222 G HN 1.120 nan 8.290 nan 0.000 0.586 223 Q N -0.837 119.034 119.800 0.119 0.000 2.347 223 Q HA 0.662 5.006 4.340 0.008 0.000 0.262 223 Q C -0.061 176.008 176.000 0.116 0.000 0.980 223 Q CA -0.437 55.420 55.803 0.091 0.000 0.867 223 Q CB 1.240 30.008 28.738 0.051 0.000 1.242 223 Q HN 1.437 nan 8.270 nan 0.000 0.453 224 G N 0.865 109.731 108.800 0.110 0.000 2.658 224 G HA2 0.786 4.751 3.960 0.008 0.000 0.292 224 G HA3 0.786 4.751 3.960 0.008 0.000 0.292 224 G C -1.479 173.498 174.900 0.127 0.000 1.320 224 G CA -0.439 44.729 45.100 0.115 0.000 0.933 224 G HN 0.592 nan 8.290 nan 0.000 0.476 225 D N -0.935 119.558 120.400 0.155 0.000 2.602 225 D HA 0.518 5.162 4.640 0.008 0.000 0.236 225 D C -1.221 175.267 176.300 0.314 0.000 1.209 225 D CA -0.151 53.986 54.000 0.227 0.000 0.831 225 D CB 2.801 43.701 40.800 0.167 0.000 1.478 225 D HN 0.453 nan 8.370 nan 0.000 0.438 226 F N -1.429 118.590 119.950 0.114 0.000 2.620 226 F HA 0.835 5.367 4.527 0.007 0.000 0.320 226 F C -0.667 175.243 175.800 0.182 0.000 1.069 226 F CA -0.669 57.425 58.000 0.157 0.000 0.953 226 F CB 2.544 41.633 39.000 0.147 0.000 1.322 226 F HN 0.389 nan 8.300 nan 0.000 0.479 227 G N 2.188 110.958 108.800 -0.051 0.000 2.617 227 G HA2 0.460 4.424 3.960 0.008 0.000 0.305 227 G HA3 0.460 4.424 3.960 0.008 0.000 0.305 227 G C -3.629 171.284 174.900 0.022 0.000 1.436 227 G CA -1.177 43.819 45.100 -0.173 0.000 1.036 227 G HN 0.484 nan 8.290 nan 0.000 0.589 228 P HA 0.146 nan 4.420 nan 0.000 0.276 228 P C 0.102 177.296 177.300 -0.176 0.000 1.230 228 P CA -0.245 62.674 63.100 -0.302 0.000 0.776 228 P CB 1.303 32.682 31.700 -0.535 0.000 0.888 229 N N 0.662 119.271 118.700 -0.152 0.000 2.285 229 N HA 0.025 4.769 4.740 0.008 0.000 0.262 229 N C 1.497 176.967 175.510 -0.066 0.000 1.299 229 N CA -0.073 52.935 53.050 -0.069 0.000 0.930 229 N CB 0.272 38.753 38.487 -0.010 0.000 1.157 229 N HN 0.456 nan 8.380 nan 0.000 0.532 230 S N -0.571 115.108 115.700 -0.034 0.000 2.470 230 S HA -0.090 4.385 4.470 0.008 0.000 0.225 230 S C 0.978 175.564 174.600 -0.022 0.000 1.006 230 S CA 0.809 58.992 58.200 -0.028 0.000 0.934 230 S CB -0.261 62.923 63.200 -0.027 0.000 0.778 230 S HN 0.615 nan 8.310 nan 0.000 0.517 231 D N 1.622 122.015 120.400 -0.012 0.000 2.144 231 D HA 0.199 4.843 4.640 0.008 0.000 0.200 231 D C 1.627 177.939 176.300 0.021 0.000 0.978 231 D CA 1.273 55.269 54.000 -0.007 0.000 0.833 231 D CB -0.951 39.852 40.800 0.006 0.000 0.961 231 D HN 0.640 nan 8.370 nan 0.000 0.470 232 G N -0.632 108.177 108.800 0.016 0.000 2.260 232 G HA2 -0.168 3.797 3.960 0.008 0.000 0.179 232 G HA3 -0.168 3.797 3.960 0.008 0.000 0.179 232 G C 0.300 175.188 174.900 -0.020 0.000 1.002 232 G CA 0.176 45.290 45.100 0.022 0.000 0.677 232 G HN 0.788 nan 8.290 nan 0.000 0.486 233 S N 0.106 115.865 115.700 0.099 0.000 2.603 233 S HA 0.773 5.248 4.470 0.008 0.000 0.268 233 S C -0.094 174.415 174.600 -0.153 0.000 1.317 233 S CA -0.405 57.909 58.200 0.190 0.000 1.012 233 S CB 1.235 64.618 63.200 0.304 0.000 0.926 233 S HN 0.350 nan 8.310 nan 0.000 0.539 234 F N 0.388 120.220 119.950 -0.195 0.000 2.483 234 F HA 0.495 5.027 4.527 0.007 0.000 0.329 234 F C 0.481 175.898 175.800 -0.638 0.000 1.064 234 F CA -0.688 57.039 58.000 -0.456 0.000 0.986 234 F CB 1.466 40.083 39.000 -0.638 0.000 1.218 234 F HN 0.855 nan 8.300 nan 0.000 0.484 235 H N 0.703 119.675 119.070 -0.165 0.000 2.744 235 H HA 0.747 5.307 4.556 0.007 0.000 0.339 235 H C -1.326 174.111 175.328 0.183 0.000 1.004 235 H CA -0.571 55.480 56.048 0.005 0.000 1.257 235 H CB 1.081 30.866 29.762 0.038 0.000 1.552 235 H HN 0.802 nan 8.280 nan 0.000 0.522 236 A N 3.321 126.076 122.820 -0.109 0.000 2.282 236 A HA 0.853 5.178 4.320 0.008 0.000 0.324 236 A C -0.778 176.613 177.584 -0.322 0.000 1.119 236 A CA -0.093 51.955 52.037 0.019 0.000 0.880 236 A CB 1.000 20.136 19.000 0.227 0.000 1.294 236 A HN 1.043 nan 8.150 nan 0.000 0.493 237 S N -1.129 114.518 115.700 -0.088 0.000 2.565 237 S HA 0.659 5.134 4.470 0.008 0.000 0.274 237 S C -0.929 173.689 174.600 0.030 0.000 1.144 237 S CA -0.180 57.979 58.200 -0.069 0.000 0.849 237 S CB 0.994 64.197 63.200 0.004 0.000 1.103 237 S HN 1.745 nan 8.310 nan 0.000 0.455 238 S N 0.699 116.441 115.700 0.070 0.000 2.614 238 S HA 0.753 5.228 4.470 0.008 0.000 0.275 238 S C -1.120 173.668 174.600 0.313 0.000 1.161 238 S CA -0.386 57.924 58.200 0.184 0.000 0.969 238 S CB 1.574 64.867 63.200 0.155 0.000 1.059 238 S HN 0.838 nan 8.310 nan 0.000 0.482 239 S N 2.893 118.722 115.700 0.215 0.000 2.549 239 S HA 0.856 5.331 4.470 0.008 0.000 0.297 239 S C -1.222 173.323 174.600 -0.092 0.000 1.115 239 S CA -0.584 57.670 58.200 0.090 0.000 1.059 239 S CB 1.379 64.604 63.200 0.040 0.000 1.046 239 S HN 0.733 nan 8.310 nan 0.000 0.506 240 L N 2.387 123.410 121.223 -0.334 0.000 2.526 240 L HA 0.519 4.863 4.340 0.008 0.000 0.263 240 L C -1.006 175.642 176.870 -0.370 0.000 0.943 240 L CA -0.049 54.485 54.840 -0.510 0.000 0.859 240 L CB 2.000 43.341 42.059 -1.196 0.000 1.313 240 L HN 0.622 nan 8.230 nan 0.000 0.406 241 T N 4.444 118.848 114.554 -0.250 0.000 2.733 241 T HA 0.694 5.049 4.350 0.008 0.000 0.294 241 T C -0.246 174.336 174.700 -0.196 0.000 0.956 241 T CA -0.317 61.673 62.100 -0.184 0.000 0.987 241 T CB 0.828 69.630 68.868 -0.109 0.000 0.920 241 T HN 0.700 nan 8.240 nan 0.000 0.470 242 V N -1.594 118.185 119.914 -0.225 0.000 3.130 242 V HA 0.977 5.102 4.120 0.008 0.000 0.310 242 V C -0.084 175.926 176.094 -0.141 0.000 1.158 242 V CA -1.736 60.434 62.300 -0.215 0.000 1.029 242 V CB 1.009 32.574 31.823 -0.429 0.000 1.057 242 V HN 0.879 nan 8.190 nan 0.000 0.436 243 K N 1.099 121.452 120.400 -0.078 0.000 2.436 243 K HA 0.507 4.831 4.320 0.008 0.000 0.282 243 K C 0.437 177.017 176.600 -0.032 0.000 1.044 243 K CA 0.598 56.864 56.287 -0.036 0.000 1.028 243 K CB -0.490 32.009 32.500 -0.001 0.000 0.919 243 K HN 1.028 nan 8.250 nan 0.000 0.474 244 S N 0.950 116.632 115.700 -0.030 0.000 2.569 244 S HA 0.439 4.914 4.470 0.008 0.000 0.274 244 S C 1.851 176.445 174.600 -0.009 0.000 1.353 244 S CA 0.751 58.938 58.200 -0.021 0.000 1.023 244 S CB 0.632 63.821 63.200 -0.019 0.000 0.876 244 S HN 1.855 nan 8.310 nan 0.000 0.540 245 G N 1.485 110.277 108.800 -0.013 0.000 2.320 245 G HA2 -0.254 3.711 3.960 0.008 0.000 0.242 245 G HA3 -0.254 3.711 3.960 0.008 0.000 0.242 245 G C -0.020 174.875 174.900 -0.008 0.000 1.033 245 G CA 0.406 45.493 45.100 -0.022 0.000 0.620 245 G HN 0.750 nan 8.290 nan 0.000 0.517 246 D N 0.666 121.088 120.400 0.037 0.000 2.590 246 D HA 0.612 5.256 4.640 0.008 0.000 0.280 246 D C 1.096 177.514 176.300 0.197 0.000 1.197 246 D CA -0.276 53.790 54.000 0.109 0.000 0.967 246 D CB 0.423 41.300 40.800 0.129 0.000 0.987 246 D HN 0.284 nan 8.370 nan 0.000 0.508 247 E N -0.413 119.918 120.200 0.219 0.000 2.372 247 E HA 0.090 4.444 4.350 0.008 0.000 0.201 247 E C 0.732 177.613 176.600 0.469 0.000 0.938 247 E CA 0.369 56.955 56.400 0.309 0.000 0.944 247 E CB 0.175 30.038 29.700 0.270 0.000 0.937 247 E HN 0.341 nan 8.360 nan 0.000 0.495 248 H N -1.461 117.697 119.070 0.146 0.000 2.539 248 H HA 0.137 4.697 4.556 0.008 0.000 0.267 248 H C 1.809 177.192 175.328 0.092 0.000 0.982 248 H CA 1.095 57.208 56.048 0.109 0.000 1.146 248 H CB -0.799 29.004 29.762 0.068 0.000 1.382 248 H HN 0.500 nan 8.280 nan 0.000 0.577 249 H N -1.316 117.888 119.070 0.223 0.000 2.512 249 H HA 0.147 4.707 4.556 0.008 0.000 0.279 249 H C 0.073 175.381 175.328 -0.032 0.000 0.999 249 H CA 0.208 56.286 56.048 0.050 0.000 1.283 249 H CB -0.400 29.342 29.762 -0.034 0.000 1.421 249 H HN 0.224 nan 8.280 nan 0.000 0.554 250 Y N -0.108 120.239 120.300 0.079 0.000 2.320 250 Y HA 0.452 5.007 4.550 0.007 0.000 0.324 250 Y C 0.613 176.552 175.900 0.066 0.000 1.190 250 Y CA -0.392 57.760 58.100 0.085 0.000 1.215 250 Y CB 1.459 39.982 38.460 0.105 0.000 1.221 250 Y HN 0.729 nan 8.280 nan 0.000 0.486 251 C N 0.678 120.111 119.300 0.222 0.000 3.181 251 C HA 0.572 5.037 4.460 0.008 0.000 0.362 251 C C -0.467 174.582 174.990 0.097 0.000 1.125 251 C CA -1.602 57.493 59.018 0.130 0.000 1.265 251 C CB 0.312 28.078 27.740 0.045 0.000 1.632 251 C HN 1.069 nan 8.230 nan 0.000 0.525 252 c N 4.435 123.048 118.600 0.022 0.000 2.536 252 c HA 0.723 5.297 4.570 0.008 0.000 0.396 252 c C 0.020 174.031 174.090 -0.133 0.000 1.279 252 c CA -0.080 56.164 56.329 -0.141 0.000 2.148 252 c CB -0.677 41.714 42.510 -0.198 0.000 2.584 252 c HN 0.765 nan 8.230 nan 0.000 0.579 253 I N 6.003 126.462 120.570 -0.185 0.000 2.474 253 I HA 0.567 4.742 4.170 0.008 0.000 0.294 253 I C -0.070 175.945 176.117 -0.169 0.000 1.005 253 I CA -0.331 60.886 61.300 -0.138 0.000 1.113 253 I CB 1.316 39.255 38.000 -0.103 0.000 1.289 253 I HN 0.442 nan 8.210 nan 0.000 0.436 254 V N 4.907 124.738 119.914 -0.138 0.000 2.841 254 V HA 0.777 4.902 4.120 0.008 0.000 0.310 254 V C -0.421 175.604 176.094 -0.116 0.000 1.090 254 V CA -0.113 62.096 62.300 -0.152 0.000 0.930 254 V CB 1.933 33.652 31.823 -0.172 0.000 1.014 254 V HN 0.939 nan 8.190 nan 0.000 0.425 255 Q N 3.506 123.234 119.800 -0.120 0.000 2.303 255 Q HA 0.659 5.004 4.340 0.008 0.000 0.267 255 Q C -1.424 174.523 176.000 -0.087 0.000 1.011 255 Q CA -0.501 55.247 55.803 -0.091 0.000 0.740 255 Q CB 1.502 30.184 28.738 -0.094 0.000 1.250 255 Q HN 1.215 nan 8.270 nan 0.000 0.458 256 H N 0.924 119.891 119.070 -0.171 0.000 2.806 256 H HA 0.708 5.269 4.556 0.008 0.000 0.367 256 H C 1.151 176.409 175.328 -0.117 0.000 1.136 256 H CA 0.278 56.214 56.048 -0.188 0.000 1.178 256 H CB 2.225 31.837 29.762 -0.249 0.000 1.718 256 H HN 0.704 nan 8.280 nan 0.000 0.540 257 A N 2.952 125.521 122.820 -0.418 0.000 1.997 257 A HA -0.156 4.169 4.320 0.008 0.000 0.221 257 A C 2.211 179.792 177.584 -0.005 0.000 1.172 257 A CA 1.941 53.853 52.037 -0.208 0.000 0.645 257 A CB -1.157 17.673 19.000 -0.283 0.000 0.813 257 A HN 0.859 nan 8.150 nan 0.000 0.454 258 G N -1.055 107.876 108.800 0.218 0.000 2.572 258 G HA2 0.264 4.228 3.960 0.008 0.000 0.216 258 G HA3 0.264 4.228 3.960 0.008 0.000 0.216 258 G C 0.685 175.665 174.900 0.133 0.000 1.133 258 G CA 0.188 45.421 45.100 0.221 0.000 0.791 258 G HN 0.435 nan 8.290 nan 0.000 0.538 259 L N -0.479 120.811 121.223 0.112 0.000 2.439 259 L HA 0.508 4.852 4.340 0.008 0.000 0.259 259 L C 1.932 178.819 176.870 0.028 0.000 1.129 259 L CA -0.471 54.398 54.840 0.050 0.000 0.803 259 L CB 1.258 43.332 42.059 0.024 0.000 1.161 259 L HN 0.044 nan 8.230 nan 0.000 0.462 260 A N 0.466 123.296 122.820 0.016 0.000 1.929 260 A HA -0.011 4.314 4.320 0.008 0.000 0.216 260 A C 0.762 178.344 177.584 -0.004 0.000 1.176 260 A CA 1.318 53.359 52.037 0.007 0.000 0.628 260 A CB -0.029 18.975 19.000 0.007 0.000 0.816 260 A HN 0.696 nan 8.150 nan 0.000 0.444 261 Q N -1.942 117.853 119.800 -0.008 0.000 2.435 261 Q HA 0.455 4.800 4.340 0.008 0.000 0.282 261 Q C -3.034 172.950 176.000 -0.026 0.000 1.020 261 Q CA -2.110 53.682 55.803 -0.018 0.000 0.820 261 Q CB 1.719 30.447 28.738 -0.017 0.000 1.436 261 Q HN -0.055 nan 8.270 nan 0.000 0.395 262 P HA -0.109 nan 4.420 nan 0.000 0.252 262 P C -1.210 176.064 177.300 -0.044 0.000 1.136 262 P CA 0.446 63.517 63.100 -0.048 0.000 0.778 262 P CB -0.003 31.668 31.700 -0.049 0.000 0.722 263 L N 4.803 125.995 121.223 -0.052 0.000 2.334 263 L HA 0.526 4.870 4.340 0.008 0.000 0.272 263 L C -0.109 176.730 176.870 -0.053 0.000 1.020 263 L CA -0.568 54.245 54.840 -0.045 0.000 0.812 263 L CB 1.534 43.567 42.059 -0.042 0.000 1.264 263 L HN 0.206 nan 8.230 nan 0.000 0.439 264 R N 3.677 124.153 120.500 -0.041 0.000 2.288 264 R HA 0.592 4.936 4.340 0.008 0.000 0.326 264 R C -1.164 175.117 176.300 -0.031 0.000 0.959 264 R CA -0.849 55.228 56.100 -0.039 0.000 0.834 264 R CB 1.344 31.627 30.300 -0.029 0.000 1.157 264 R HN 0.438 nan 8.270 nan 0.000 0.470 265 V N 2.686 122.578 119.914 -0.036 0.000 2.686 265 V HA 0.246 4.371 4.120 0.008 0.000 0.295 265 V C 0.390 176.480 176.094 -0.008 0.000 1.057 265 V CA -0.556 61.731 62.300 -0.022 0.000 1.012 265 V CB 1.456 33.262 31.823 -0.030 0.000 1.006 265 V HN 0.639 nan 8.190 nan 0.000 0.477 266 E N 1.507 121.705 120.200 -0.004 0.000 2.320 266 E HA 0.691 5.046 4.350 0.008 0.000 0.264 266 E C 0.164 176.763 176.600 -0.002 0.000 0.923 266 E CA -0.602 55.791 56.400 -0.012 0.000 0.796 266 E CB 1.651 31.333 29.700 -0.030 0.000 1.262 266 E HN 0.567 nan 8.360 nan 0.000 0.428 267 L N 0.000 121.210 121.223 -0.022 0.000 2.949 267 L HA 0.000 4.345 4.340 0.008 0.000 0.249 267 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 267 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502