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 3jrm_1_R DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.006 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.341 121.845 120.500 0.006 0.000 2.062 5 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 5 R C 1.782 178.087 176.300 0.008 0.000 1.128 5 R CA 1.557 57.661 56.100 0.007 0.000 0.960 5 R CB -0.232 30.071 30.300 0.005 0.000 0.855 5 R HN 0.658 nan 8.270 nan 0.000 0.432 6 A N 1.522 124.346 122.820 0.006 0.000 1.940 6 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 6 A C 2.386 179.975 177.584 0.009 0.000 1.176 6 A CA 1.808 53.848 52.037 0.006 0.000 0.631 6 A CB -0.748 18.254 19.000 0.004 0.000 0.814 6 A HN 0.406 nan 8.150 nan 0.000 0.446 7 A N -0.290 122.535 122.820 0.009 0.000 1.908 7 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 7 A C 2.190 179.783 177.584 0.015 0.000 1.181 7 A CA 1.576 53.619 52.037 0.011 0.000 0.627 7 A CB -0.626 18.379 19.000 0.009 0.000 0.818 7 A HN 0.484 nan 8.150 nan 0.000 0.445 8 L N -0.572 120.659 121.223 0.015 0.000 2.017 8 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 8 L C 2.528 179.411 176.870 0.021 0.000 1.073 8 L CA 1.451 56.302 54.840 0.018 0.000 0.745 8 L CB -0.492 41.577 42.059 0.015 0.000 0.894 8 L HN 0.393 nan 8.230 nan 0.000 0.432 9 I N -0.785 119.796 120.570 0.018 0.000 2.208 9 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 9 I C 2.655 178.787 176.117 0.026 0.000 1.097 9 I CA 1.049 62.361 61.300 0.020 0.000 1.363 9 I CB -0.223 37.786 38.000 0.015 0.000 1.051 9 I HN 0.331 nan 8.210 nan 0.000 0.413 10 Q N 1.208 121.021 119.800 0.022 0.000 2.079 10 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 10 Q C 1.893 177.912 176.000 0.031 0.000 0.974 10 Q CA 1.689 57.507 55.803 0.024 0.000 0.840 10 Q CB -0.230 28.518 28.738 0.017 0.000 0.898 10 Q HN 0.424 nan 8.270 nan 0.000 0.430 11 N N -0.188 118.531 118.700 0.031 0.000 2.084 11 N HA -0.142 4.597 4.740 -0.000 0.000 0.190 11 N C 1.726 177.273 175.510 0.061 0.000 1.030 11 N CA 1.060 54.133 53.050 0.038 0.000 0.849 11 N CB -0.451 38.056 38.487 0.034 0.000 1.012 11 N HN 0.258 nan 8.380 nan 0.000 0.423 12 L N 0.829 122.091 121.223 0.064 0.000 2.012 12 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 12 L C 2.435 179.376 176.870 0.118 0.000 1.073 12 L CA 1.374 56.268 54.840 0.090 0.000 0.748 12 L CB -0.166 41.925 42.059 0.054 0.000 0.891 12 L HN 0.192 nan 8.230 nan 0.000 0.431 13 R N -0.644 119.905 120.500 0.082 0.000 2.093 13 R HA -0.112 4.228 4.340 -0.000 0.000 0.224 13 R C 1.825 178.176 176.300 0.084 0.000 1.101 13 R CA 1.109 57.261 56.100 0.086 0.000 0.979 13 R CB -0.235 30.099 30.300 0.057 0.000 0.877 13 R HN 0.343 nan 8.270 nan 0.000 0.441 14 D N 0.335 120.771 120.400 0.059 0.000 2.144 14 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 14 D C 1.837 178.151 176.300 0.023 0.000 0.984 14 D CA 1.734 55.756 54.000 0.036 0.000 0.834 14 D CB -0.121 40.692 40.800 0.022 0.000 0.955 14 D HN 0.216 nan 8.370 nan 0.000 0.465 15 S N -1.357 114.372 115.700 0.047 0.000 2.562 15 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 15 S C 0.321 174.823 174.600 -0.164 0.000 0.975 15 S CA -0.047 58.134 58.200 -0.031 0.000 0.918 15 S CB -0.139 63.077 63.200 0.028 0.000 0.772 15 S HN 0.178 nan 8.310 nan 0.000 0.531 16 Y N 2.468 122.772 120.300 0.006 0.000 2.563 16 Y HA 0.368 4.918 4.550 -0.000 0.000 0.351 16 Y C 0.543 176.452 175.900 0.014 0.000 1.087 16 Y CA -0.857 57.246 58.100 0.005 0.000 1.272 16 Y CB 0.898 39.361 38.460 0.006 0.000 1.095 16 Y HN 0.266 nan 8.280 nan 0.000 0.620 17 T N -3.297 111.312 114.554 0.092 0.000 2.884 17 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 17 T C 1.140 175.894 174.700 0.090 0.000 0.976 17 T CA -0.598 61.549 62.100 0.078 0.000 0.956 17 T CB 1.414 70.302 68.868 0.033 0.000 1.113 17 T HN 0.419 nan 8.240 nan 0.000 0.554 18 E N 0.160 120.415 120.200 0.093 0.000 2.265 18 E HA -0.113 4.236 4.350 -0.000 0.000 0.196 18 E C 1.869 178.508 176.600 0.066 0.000 0.996 18 E CA 1.372 57.842 56.400 0.115 0.000 0.832 18 E CB -0.692 29.074 29.700 0.109 0.000 0.756 18 E HN 0.820 nan 8.360 nan 0.000 0.491 19 T N -0.198 114.370 114.554 0.023 0.000 2.867 19 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 19 T C 2.059 176.768 174.700 0.015 0.000 1.057 19 T CA 1.185 63.301 62.100 0.026 0.000 1.136 19 T CB -0.127 68.739 68.868 -0.004 0.000 0.874 19 T HN 0.075 nan 8.240 nan 0.000 0.466 20 S N 2.419 118.113 115.700 -0.011 0.000 2.356 20 S HA -0.135 4.334 4.470 -0.000 0.000 0.223 20 S C 2.545 177.089 174.600 -0.094 0.000 1.032 20 S CA 1.445 59.612 58.200 -0.054 0.000 1.005 20 S CB -0.522 62.656 63.200 -0.037 0.000 0.867 20 S HN 0.755 nan 8.310 nan 0.000 0.449 21 S N 1.290 116.954 115.700 -0.059 0.000 2.406 21 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 21 S C 1.596 175.967 174.600 -0.381 0.000 1.020 21 S CA 0.528 58.602 58.200 -0.210 0.000 0.965 21 S CB -0.643 62.524 63.200 -0.054 0.000 0.798 21 S HN 0.422 nan 8.310 nan 0.000 0.488 22 F N 3.186 122.947 119.950 -0.315 0.000 2.163 22 F HA 0.197 4.724 4.527 0.000 0.000 0.297 22 F C 2.545 178.163 175.800 -0.304 0.000 1.094 22 F CA 0.381 58.188 58.000 -0.321 0.000 1.290 22 F CB -1.027 37.841 39.000 -0.220 0.000 1.017 22 F HN 0.247 nan 8.300 nan 0.000 0.483 23 A N 0.054 122.711 122.820 -0.271 0.000 1.903 23 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 23 A C 2.342 179.669 177.584 -0.428 0.000 1.191 23 A CA 2.523 54.370 52.037 -0.316 0.000 0.638 23 A CB -1.497 17.394 19.000 -0.182 0.000 0.823 23 A HN 0.272 nan 8.150 nan 0.000 0.451 24 V N 0.372 119.992 119.914 -0.491 0.000 2.343 24 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 24 V C 2.421 177.981 176.094 -0.890 0.000 1.051 24 V CA 1.762 63.642 62.300 -0.699 0.000 1.036 24 V CB -0.647 30.677 31.823 -0.830 0.000 0.654 24 V HN 0.533 nan 8.190 nan 0.000 0.451 25 I N -0.112 119.973 120.570 -0.808 0.000 2.315 25 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 25 I C 2.502 178.356 176.117 -0.438 0.000 1.117 25 I CA 1.451 62.384 61.300 -0.612 0.000 1.404 25 I CB -1.061 36.600 38.000 -0.564 0.000 1.071 25 I HN 0.467 nan 8.210 nan 0.000 0.419 26 E N 0.477 120.306 120.200 -0.618 0.000 2.051 26 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 26 E C 2.032 178.494 176.600 -0.229 0.000 0.991 26 E CA 1.403 57.524 56.400 -0.466 0.000 0.799 26 E CB 0.008 29.370 29.700 -0.564 0.000 0.748 26 E HN 0.328 nan 8.360 nan 0.000 0.449 27 E N 0.371 120.441 120.200 -0.217 0.000 2.058 27 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 27 E C 1.610 178.266 176.600 0.095 0.000 0.997 27 E CA 1.368 57.724 56.400 -0.072 0.000 0.801 27 E CB -0.328 29.318 29.700 -0.090 0.000 0.746 27 E HN 0.273 nan 8.360 nan 0.000 0.450 28 W N 0.666 121.882 121.300 -0.139 0.000 2.338 28 W HA -0.009 4.651 4.660 0.000 0.000 0.304 28 W C 2.489 178.956 176.519 -0.086 0.000 1.212 28 W CA 1.385 58.668 57.345 -0.104 0.000 1.264 28 W CB -1.318 28.077 29.460 -0.108 0.000 1.142 28 W HN 0.284 nan 8.180 nan 0.000 0.512 29 A N -0.413 122.480 122.820 0.123 0.000 1.969 29 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 29 A C 2.026 179.626 177.584 0.026 0.000 1.169 29 A CA 2.372 54.440 52.037 0.052 0.000 0.635 29 A CB -0.802 18.203 19.000 0.007 0.000 0.810 29 A HN 0.119 nan 8.150 nan 0.000 0.445 30 A N -1.174 121.655 122.820 0.014 0.000 2.930 30 A HA 0.476 4.796 4.320 -0.000 0.000 0.213 30 A C 2.307 179.899 177.584 0.013 0.000 2.276 30 A CA 0.962 53.001 52.037 0.003 0.000 1.182 30 A CB -1.368 17.622 19.000 -0.017 0.000 1.301 30 A HN 0.693 nan 8.150 nan 0.000 0.481 31 G N -0.676 108.132 108.800 0.012 0.000 2.476 31 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 31 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 31 G C 1.484 176.396 174.900 0.021 0.000 1.164 31 G CA 2.074 47.182 45.100 0.015 0.000 0.768 31 G HN 0.492 nan 8.290 nan 0.000 0.560 32 T N 1.267 115.847 114.554 0.044 0.000 2.708 32 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 32 T C 2.433 177.116 174.700 -0.028 0.000 1.037 32 T CA 1.044 63.152 62.100 0.013 0.000 1.146 32 T CB -0.249 68.631 68.868 0.019 0.000 0.865 32 T HN 0.147 nan 8.240 nan 0.000 0.435 33 L N 0.648 121.858 121.223 -0.021 0.000 2.191 33 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 33 L C 2.961 179.823 176.870 -0.014 0.000 1.103 33 L CA 1.172 55.994 54.840 -0.029 0.000 0.769 33 L CB -0.476 41.572 42.059 -0.018 0.000 0.908 33 L HN 0.310 nan 8.230 nan 0.000 0.438 34 Q N -0.421 119.377 119.800 -0.004 0.000 2.046 34 Q HA -0.251 4.089 4.340 -0.000 0.000 0.200 34 Q C 2.122 178.123 176.000 0.002 0.000 0.975 34 Q CA 1.617 57.420 55.803 -0.000 0.000 0.836 34 Q CB 0.043 28.782 28.738 0.002 0.000 0.896 34 Q HN 0.333 nan 8.270 nan 0.000 0.428 35 E N 1.110 121.312 120.200 0.002 0.000 2.058 35 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 35 E C 1.694 178.303 176.600 0.015 0.000 0.997 35 E CA 1.250 57.655 56.400 0.008 0.000 0.801 35 E CB -0.337 29.367 29.700 0.006 0.000 0.746 35 E HN 0.340 nan 8.360 nan 0.000 0.450 36 I N 0.773 121.347 120.570 0.007 0.000 2.163 36 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 36 I C 2.583 178.711 176.117 0.018 0.000 1.085 36 I CA 1.491 62.804 61.300 0.022 0.000 1.347 36 I CB -0.384 37.613 38.000 -0.004 0.000 1.044 36 I HN 0.195 nan 8.210 nan 0.000 0.408 37 E N 0.871 121.073 120.200 0.004 0.000 2.058 37 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 37 E C 2.249 178.851 176.600 0.003 0.000 0.997 37 E CA 1.675 58.075 56.400 0.000 0.000 0.801 37 E CB -0.370 29.328 29.700 -0.002 0.000 0.746 37 E HN 0.595 nan 8.360 nan 0.000 0.450 38 G N 1.118 109.923 108.800 0.008 0.000 2.418 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 38 G C 1.737 176.645 174.900 0.013 0.000 1.158 38 G CA 0.664 45.770 45.100 0.010 0.000 0.771 38 G HN 0.205 nan 8.290 nan 0.000 0.545 39 I N 1.437 122.022 120.570 0.024 0.000 2.208 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 39 I C 3.291 179.406 176.117 -0.002 0.000 1.097 39 I CA 0.958 62.277 61.300 0.031 0.000 1.363 39 I CB -0.212 37.840 38.000 0.087 0.000 1.051 39 I HN 0.249 nan 8.210 nan 0.000 0.413 40 A N 0.647 123.461 122.820 -0.010 0.000 1.908 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 40 A C 2.311 179.878 177.584 -0.027 0.000 1.181 40 A CA 1.542 53.559 52.037 -0.034 0.000 0.627 40 A CB -0.297 18.686 19.000 -0.028 0.000 0.818 40 A HN 0.214 nan 8.150 nan 0.000 0.445 41 K N -0.270 120.122 120.400 -0.012 0.000 2.076 41 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 41 K C 2.314 178.913 176.600 -0.000 0.000 1.051 41 K CA 1.156 57.439 56.287 -0.006 0.000 0.949 41 K CB -0.876 31.623 32.500 -0.001 0.000 0.726 41 K HN 0.421 nan 8.250 nan 0.000 0.443 42 A N 1.855 124.676 122.820 0.001 0.000 1.873 42 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 42 A C 2.454 180.040 177.584 0.003 0.000 1.193 42 A CA 2.523 54.563 52.037 0.005 0.000 0.629 42 A CB -0.790 18.214 19.000 0.007 0.000 0.826 42 A HN 0.308 nan 8.150 nan 0.000 0.447 43 A N -0.397 122.416 122.820 -0.012 0.000 1.902 43 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 43 A C 2.521 180.112 177.584 0.011 0.000 1.181 43 A CA 2.241 54.267 52.037 -0.018 0.000 0.623 43 A CB -1.054 17.908 19.000 -0.064 0.000 0.818 43 A HN 1.152 nan 8.150 nan 0.000 0.443 44 A N -0.847 121.973 122.820 -0.001 0.000 1.930 44 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 44 A C 2.065 179.687 177.584 0.065 0.000 1.175 44 A CA 1.649 53.697 52.037 0.019 0.000 0.627 44 A CB -0.424 18.570 19.000 -0.010 0.000 0.815 44 A HN 0.560 nan 8.150 nan 0.000 0.443 45 E N 0.051 120.276 120.200 0.040 0.000 2.028 45 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 45 E C 2.311 178.940 176.600 0.048 0.000 0.988 45 E CA 1.150 57.574 56.400 0.039 0.000 0.799 45 E CB -0.259 29.455 29.700 0.023 0.000 0.755 45 E HN 0.495 nan 8.360 nan 0.000 0.447 46 A N 1.067 123.916 122.820 0.048 0.000 1.940 46 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 46 A C 2.127 179.751 177.584 0.067 0.000 1.176 46 A CA 1.710 53.775 52.037 0.047 0.000 0.631 46 A CB -0.945 18.075 19.000 0.033 0.000 0.814 46 A HN 0.437 nan 8.150 nan 0.000 0.446 47 H N -0.311 118.759 119.070 -0.001 0.000 2.387 47 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 47 H C 2.252 177.584 175.328 0.007 0.000 1.090 47 H CA 1.679 57.727 56.048 0.000 0.000 1.332 47 H CB -0.268 29.485 29.762 -0.015 0.000 1.386 47 H HN 0.443 nan 8.280 nan 0.000 0.516 48 G N 0.249 109.081 108.800 0.054 0.000 2.404 48 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 48 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 48 G C 1.955 176.841 174.900 -0.022 0.000 1.174 48 G CA 0.901 46.006 45.100 0.009 0.000 0.780 48 G HN 0.327 nan 8.290 nan 0.000 0.537 49 V N 1.209 121.123 119.914 -0.000 0.000 2.282 49 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 49 V C 2.809 178.910 176.094 0.011 0.000 1.057 49 V CA 1.874 64.180 62.300 0.011 0.000 1.032 49 V CB -0.408 31.430 31.823 0.024 0.000 0.645 49 V HN 0.398 nan 8.190 nan 0.000 0.447 50 I N -0.553 120.010 120.570 -0.011 0.000 2.252 50 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 50 I C 2.714 178.784 176.117 -0.078 0.000 1.102 50 I CA 1.599 62.900 61.300 0.001 0.000 1.385 50 I CB -0.477 37.504 38.000 -0.031 0.000 1.064 50 I HN 0.206 nan 8.210 nan 0.000 0.414 51 R N 1.302 121.691 120.500 -0.184 0.000 2.091 51 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 51 R C 1.457 177.715 176.300 -0.070 0.000 1.136 51 R CA 1.798 57.793 56.100 -0.176 0.000 0.959 51 R CB -0.229 29.948 30.300 -0.205 0.000 0.856 51 R HN 0.359 nan 8.270 nan 0.000 0.437 52 N N 0.375 119.055 118.700 -0.033 0.000 2.515 52 N HA 0.004 4.744 4.740 -0.000 0.000 0.191 52 N C -0.454 175.075 175.510 0.031 0.000 1.182 52 N CA 0.364 53.414 53.050 -0.000 0.000 0.879 52 N CB 0.494 38.984 38.487 0.004 0.000 0.984 52 N HN 0.058 nan 8.380 nan 0.000 0.453 53 S N -0.347 115.392 115.700 0.066 0.000 2.565 53 S HA 0.415 4.885 4.470 -0.000 0.000 0.290 53 S C 0.217 174.919 174.600 0.169 0.000 1.150 53 S CA -0.512 57.772 58.200 0.140 0.000 1.058 53 S CB 1.923 65.288 63.200 0.275 0.000 1.032 53 S HN -0.003 nan 8.310 nan 0.000 0.510 54 T N 2.938 117.588 114.554 0.160 0.000 2.794 54 T HA 0.422 4.772 4.350 -0.000 0.000 0.280 54 T C -1.223 173.626 174.700 0.248 0.000 0.987 54 T CA -0.215 61.984 62.100 0.166 0.000 0.993 54 T CB 0.243 69.160 68.868 0.082 0.000 0.939 54 T HN 0.381 nan 8.240 nan 0.000 0.449 55 Y N 1.590 121.889 120.300 -0.002 0.000 2.320 55 Y HA 0.623 5.172 4.550 -0.001 0.000 0.334 55 Y C 0.810 176.710 175.900 -0.000 0.000 1.055 55 Y CA -0.688 57.412 58.100 0.000 0.000 1.143 55 Y CB 1.435 39.897 38.460 0.003 0.000 1.193 55 Y HN 0.833 nan 8.280 nan 0.000 0.477 56 G N 2.219 111.046 108.800 0.046 0.000 2.788 56 G HA2 0.262 4.222 3.960 -0.000 0.000 0.293 56 G HA3 0.262 4.222 3.960 -0.000 0.000 0.293 56 G C 0.512 175.415 174.900 0.004 0.000 1.305 56 G CA -0.825 44.291 45.100 0.028 0.000 1.005 56 G HN 0.602 nan 8.290 nan 0.000 0.496 57 R N -0.540 119.964 120.500 0.005 0.000 2.170 57 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 57 R C 2.548 178.831 176.300 -0.027 0.000 1.145 57 R CA 1.837 57.935 56.100 -0.003 0.000 0.984 57 R CB -0.552 29.747 30.300 -0.001 0.000 0.869 57 R HN 0.520 nan 8.270 nan 0.000 0.455 58 A N 0.682 123.475 122.820 -0.046 0.000 1.948 58 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 58 A C 1.981 179.506 177.584 -0.097 0.000 1.177 58 A CA 1.679 53.676 52.037 -0.066 0.000 0.636 58 A CB -0.386 18.569 19.000 -0.074 0.000 0.815 58 A HN 0.371 nan 8.150 nan 0.000 0.449 59 Q N -0.713 118.996 119.800 -0.152 0.000 2.297 59 Q HA 0.176 4.516 4.340 -0.000 0.000 0.204 59 Q C 2.068 178.017 176.000 -0.084 0.000 0.962 59 Q CA 1.261 56.930 55.803 -0.222 0.000 0.879 59 Q CB -0.571 27.832 28.738 -0.558 0.000 0.947 59 Q HN 0.665 nan 8.270 nan 0.000 0.462 60 A N 0.096 122.897 122.820 -0.032 0.000 2.168 60 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 60 A C 1.490 179.061 177.584 -0.022 0.000 1.152 60 A CA 0.858 52.890 52.037 -0.007 0.000 0.716 60 A CB -0.078 18.925 19.000 0.005 0.000 0.794 60 A HN 0.295 nan 8.150 nan 0.000 0.465 61 E N -1.105 119.076 120.200 -0.033 0.000 2.472 61 E HA 0.123 4.473 4.350 -0.000 0.000 0.196 61 E C 0.310 176.893 176.600 -0.029 0.000 1.033 61 E CA 0.152 56.535 56.400 -0.029 0.000 0.886 61 E CB 0.278 29.961 29.700 -0.029 0.000 0.944 61 E HN 0.434 nan 8.360 nan 0.000 0.492 62 K N 0.137 120.517 120.400 -0.033 0.000 2.501 62 K HA 0.325 4.644 4.320 -0.000 0.000 0.252 62 K C -1.297 175.296 176.600 -0.011 0.000 0.934 62 K CA -0.477 55.796 56.287 -0.024 0.000 0.797 62 K CB 1.997 34.479 32.500 -0.029 0.000 1.270 62 K HN -0.201 nan 8.250 nan 0.000 0.431 63 S N 4.443 120.147 115.700 0.006 0.000 2.439 63 S HA 0.263 4.733 4.470 -0.000 0.000 0.282 63 S C -2.444 172.196 174.600 0.066 0.000 1.170 63 S CA -1.096 57.129 58.200 0.041 0.000 1.054 63 S CB 0.664 63.888 63.200 0.041 0.000 0.956 63 S HN 0.409 nan 8.310 nan 0.000 0.490 64 P HA 0.102 nan 4.420 nan 0.000 0.260 64 P C 0.290 177.630 177.300 0.065 0.000 1.207 64 P CA 0.087 63.231 63.100 0.074 0.000 0.780 64 P CB 0.342 32.105 31.700 0.104 0.000 0.789 65 E N 1.844 122.067 120.200 0.038 0.000 2.268 65 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 65 E C 1.698 178.309 176.600 0.018 0.000 0.995 65 E CA 0.611 57.028 56.400 0.029 0.000 0.836 65 E CB 0.102 29.814 29.700 0.020 0.000 0.763 65 E HN 0.581 nan 8.360 nan 0.000 0.491 66 Q N 0.567 120.377 119.800 0.016 0.000 2.050 66 Q HA -0.180 4.159 4.340 -0.000 0.000 0.202 66 Q C 2.181 178.174 176.000 -0.011 0.000 0.980 66 Q CA 1.079 56.887 55.803 0.008 0.000 0.840 66 Q CB 0.084 28.831 28.738 0.014 0.000 0.898 66 Q HN 0.314 nan 8.270 nan 0.000 0.424 67 L N 0.224 121.432 121.223 -0.025 0.000 2.056 67 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 67 L C 2.467 179.246 176.870 -0.151 0.000 1.078 67 L CA 0.833 55.604 54.840 -0.114 0.000 0.749 67 L CB -0.634 41.311 42.059 -0.190 0.000 0.901 67 L HN 0.309 nan 8.230 nan 0.000 0.433 68 L N 0.067 121.247 121.223 -0.071 0.000 2.079 68 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 68 L C 2.693 179.554 176.870 -0.014 0.000 1.081 68 L CA 1.401 56.225 54.840 -0.027 0.000 0.752 68 L CB -1.090 40.993 42.059 0.040 0.000 0.896 68 L HN 0.309 nan 8.230 nan 0.000 0.433 69 G N -0.582 108.214 108.800 -0.007 0.000 2.404 69 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 69 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 69 G C 1.604 176.510 174.900 0.010 0.000 1.174 69 G CA 0.759 45.864 45.100 0.007 0.000 0.780 69 G HN 0.159 nan 8.290 nan 0.000 0.537 70 V N 1.018 120.928 119.914 -0.007 0.000 2.287 70 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 70 V C 2.950 179.059 176.094 0.025 0.000 1.053 70 V CA 1.655 63.955 62.300 0.001 0.000 1.027 70 V CB -0.467 31.341 31.823 -0.025 0.000 0.646 70 V HN 0.337 nan 8.190 nan 0.000 0.447 71 L N -0.547 120.670 121.223 -0.009 0.000 2.046 71 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 71 L C 2.626 179.553 176.870 0.095 0.000 1.077 71 L CA 1.696 56.560 54.840 0.040 0.000 0.747 71 L CB -0.584 41.449 42.059 -0.042 0.000 0.896 71 L HN 0.340 nan 8.230 nan 0.000 0.432 72 Q N 0.351 120.186 119.800 0.058 0.000 2.170 72 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 72 Q C 2.221 178.262 176.000 0.070 0.000 0.976 72 Q CA 1.525 57.365 55.803 0.061 0.000 0.858 72 Q CB -0.122 28.643 28.738 0.044 0.000 0.907 72 Q HN 0.245 nan 8.270 nan 0.000 0.433 73 R N -1.438 119.107 120.500 0.076 0.000 2.073 73 R HA -0.156 4.184 4.340 -0.000 0.000 0.229 73 R C 1.982 178.347 176.300 0.108 0.000 1.120 73 R CA 1.292 57.438 56.100 0.077 0.000 0.967 73 R CB -0.379 29.961 30.300 0.066 0.000 0.862 73 R HN 0.392 nan 8.270 nan 0.000 0.436 74 Y N 1.356 121.657 120.300 0.002 0.000 2.200 74 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 74 Y C 2.344 178.248 175.900 0.005 0.000 1.137 74 Y CA 2.072 60.171 58.100 -0.002 0.000 1.163 74 Y CB -0.317 38.139 38.460 -0.006 0.000 0.988 74 Y HN 0.159 nan 8.280 nan 0.000 0.518 75 Q N -0.142 119.652 119.800 -0.009 0.000 2.124 75 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 75 Q C 1.473 177.440 176.000 -0.055 0.000 0.977 75 Q CA 1.988 57.738 55.803 -0.088 0.000 0.850 75 Q CB -0.092 28.656 28.738 0.017 0.000 0.901 75 Q HN 0.454 nan 8.270 nan 0.000 0.429 76 D N 0.320 120.725 120.400 0.007 0.000 2.144 76 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 76 D C 1.841 178.144 176.300 0.004 0.000 0.978 76 D CA 0.676 54.710 54.000 0.057 0.000 0.833 76 D CB -0.151 40.682 40.800 0.056 0.000 0.961 76 D HN 0.252 nan 8.370 nan 0.000 0.470 77 L N 0.451 121.638 121.223 -0.059 0.000 1.994 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 77 L C 2.219 179.008 176.870 -0.136 0.000 1.071 77 L CA 1.579 56.364 54.840 -0.092 0.000 0.745 77 L CB -0.446 41.558 42.059 -0.093 0.000 0.892 77 L HN 0.030 nan 8.230 nan 0.000 0.431 78 C N -0.453 118.685 119.300 -0.270 0.000 2.401 78 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 78 C C 2.693 177.668 174.990 -0.025 0.000 1.233 78 C CA 1.295 60.166 59.018 -0.246 0.000 1.753 78 C CB -1.657 25.820 27.740 -0.439 0.000 2.029 78 C HN 0.721 nan 8.230 nan 0.000 0.478 79 H N 1.028 120.034 119.070 -0.106 0.000 2.319 79 H HA -0.149 4.407 4.556 0.000 0.000 0.299 79 H C 1.948 177.311 175.328 0.058 0.000 1.092 79 H CA 1.756 57.788 56.048 -0.028 0.000 1.302 79 H CB -0.108 29.636 29.762 -0.029 0.000 1.373 79 H HN 0.465 nan 8.280 nan 0.000 0.497 80 N N 0.443 119.098 118.700 -0.075 0.000 2.142 80 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 80 N C 2.171 177.735 175.510 0.090 0.000 1.023 80 N CA 1.076 54.073 53.050 -0.089 0.000 0.852 80 N CB -0.387 38.058 38.487 -0.071 0.000 0.998 80 N HN 0.201 nan 8.380 nan 0.000 0.424 81 V N 0.905 120.877 119.914 0.097 0.000 2.343 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 81 V C 2.052 178.295 176.094 0.248 0.000 1.051 81 V CA 1.342 63.733 62.300 0.152 0.000 1.036 81 V CB -0.700 31.047 31.823 -0.127 0.000 0.654 81 V HN 0.266 nan 8.190 nan 0.000 0.451 82 Y N 0.015 120.364 120.300 0.081 0.000 2.145 82 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 82 Y C 2.613 178.590 175.900 0.128 0.000 1.145 82 Y CA 2.222 60.384 58.100 0.103 0.000 1.148 82 Y CB -0.411 38.101 38.460 0.087 0.000 0.981 82 Y HN 0.238 nan 8.280 nan 0.000 0.507 83 C N 0.218 119.715 119.300 0.328 0.000 2.435 83 C HA -0.170 4.290 4.460 -0.000 0.000 0.279 83 C C 2.575 177.628 174.990 0.106 0.000 1.321 83 C CA 1.315 60.463 59.018 0.215 0.000 1.752 83 C CB -1.060 26.775 27.740 0.160 0.000 1.959 83 C HN 0.634 nan 8.230 nan 0.000 0.500 84 Q N 0.637 120.515 119.800 0.130 0.000 2.083 84 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 84 Q C 2.543 178.548 176.000 0.008 0.000 0.969 84 Q CA 1.563 57.402 55.803 0.059 0.000 0.838 84 Q CB -0.342 28.494 28.738 0.163 0.000 0.900 84 Q HN 0.700 nan 8.270 nan 0.000 0.436 85 A N 1.423 124.362 122.820 0.197 0.000 1.917 85 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 85 A C 1.911 179.473 177.584 -0.036 0.000 1.182 85 A CA 1.547 53.667 52.037 0.138 0.000 0.633 85 A CB -0.422 18.662 19.000 0.139 0.000 0.819 85 A HN 0.229 nan 8.150 nan 0.000 0.448 86 E N -0.546 119.599 120.200 -0.092 0.000 2.268 86 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 86 E C 2.053 178.619 176.600 -0.056 0.000 0.995 86 E CA 1.422 57.759 56.400 -0.104 0.000 0.836 86 E CB -0.556 29.081 29.700 -0.105 0.000 0.763 86 E HN 0.660 nan 8.360 nan 0.000 0.491 87 T N 1.522 116.066 114.554 -0.017 0.000 2.777 87 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 87 T C 2.115 176.811 174.700 -0.005 0.000 1.040 87 T CA 0.821 62.946 62.100 0.041 0.000 1.141 87 T CB -0.119 68.774 68.868 0.042 0.000 0.868 87 T HN 0.141 nan 8.240 nan 0.000 0.444 88 I N 0.629 121.154 120.570 -0.075 0.000 2.252 88 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 88 I C 2.793 178.915 176.117 0.007 0.000 1.102 88 I CA 1.197 62.464 61.300 -0.054 0.000 1.385 88 I CB -0.385 37.540 38.000 -0.125 0.000 1.064 88 I HN 0.109 nan 8.210 nan 0.000 0.414 89 R N 0.299 120.789 120.500 -0.017 0.000 2.091 89 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 89 R C 2.357 178.631 176.300 -0.043 0.000 1.136 89 R CA 2.020 58.111 56.100 -0.016 0.000 0.959 89 R CB -0.559 29.718 30.300 -0.037 0.000 0.856 89 R HN 0.320 nan 8.270 nan 0.000 0.437 90 T N 0.402 114.894 114.554 -0.104 0.000 2.821 90 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 90 T C 1.915 176.549 174.700 -0.109 0.000 1.046 90 T CA 1.188 63.167 62.100 -0.202 0.000 1.139 90 T CB -0.086 68.468 68.868 -0.525 0.000 0.871 90 T HN -0.002 nan 8.240 nan 0.000 0.454 91 V N 1.250 121.159 119.914 -0.008 0.000 2.343 91 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 91 V C 2.306 178.439 176.094 0.065 0.000 1.051 91 V CA 1.493 63.840 62.300 0.079 0.000 1.036 91 V CB -0.535 31.372 31.823 0.140 0.000 0.654 91 V HN 0.482 nan 8.190 nan 0.000 0.451 92 I N 0.284 120.888 120.570 0.056 0.000 2.193 92 I HA -0.155 4.015 4.170 -0.000 0.000 0.240 92 I C 2.701 178.820 176.117 0.004 0.000 1.084 92 I CA 1.386 62.709 61.300 0.038 0.000 1.365 92 I CB -0.701 37.327 38.000 0.046 0.000 1.064 92 I HN 0.247 nan 8.210 nan 0.000 0.410 93 A N 1.541 124.359 122.820 -0.002 0.000 1.940 93 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 93 A C 2.245 179.825 177.584 -0.007 0.000 1.176 93 A CA 1.932 53.967 52.037 -0.004 0.000 0.631 93 A CB -1.038 17.956 19.000 -0.009 0.000 0.814 93 A HN 0.645 nan 8.150 nan 0.000 0.446 94 I N -4.573 115.988 120.570 -0.016 0.000 3.564 94 I HA 0.102 4.272 4.170 -0.000 0.000 0.294 94 I C 1.353 177.474 176.117 0.006 0.000 1.289 94 I CA 0.666 61.962 61.300 -0.008 0.000 1.325 94 I CB -0.122 37.869 38.000 -0.014 0.000 1.039 94 I HN 0.127 nan 8.210 nan 0.000 0.474 95 R N 0.782 121.284 120.500 0.003 0.000 2.508 95 R HA 0.448 4.787 4.340 -0.000 0.000 0.300 95 R C 0.192 176.479 176.300 -0.021 0.000 0.970 95 R CA -0.377 55.722 56.100 -0.001 0.000 1.102 95 R CB 0.660 30.965 30.300 0.009 0.000 1.246 95 R HN 0.294 nan 8.270 nan 0.000 0.539 96 I N 4.532 125.087 120.570 -0.026 0.000 2.587 96 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 96 I C -1.544 174.566 176.117 -0.012 0.000 1.134 96 I CA -1.265 60.010 61.300 -0.041 0.000 1.410 96 I CB 0.406 38.394 38.000 -0.020 0.000 1.392 96 I HN -0.099 nan 8.210 nan 0.000 0.545 97 P HA 0.080 nan 4.420 nan 0.000 0.279 97 P C -0.426 176.883 177.300 0.016 0.000 1.282 97 P CA -0.658 62.437 63.100 -0.009 0.000 0.788 97 P CB 0.448 32.131 31.700 -0.028 0.000 1.139 98 E N -0.062 120.149 120.200 0.017 0.000 2.708 98 E HA -0.180 4.170 4.350 -0.000 0.000 0.260 98 E C -0.227 176.408 176.600 0.058 0.000 0.937 98 E CA 0.303 56.728 56.400 0.041 0.000 0.953 98 E CB -0.087 29.625 29.700 0.021 0.000 0.915 98 E HN 0.402 nan 8.360 nan 0.000 0.487 99 H N 4.098 123.174 119.070 0.010 0.000 2.803 99 H HA 0.213 4.769 4.556 -0.000 0.000 0.330 99 H C -0.712 174.622 175.328 0.010 0.000 1.057 99 H CA 0.501 56.560 56.048 0.018 0.000 1.458 99 H CB 0.487 30.262 29.762 0.021 0.000 1.470 99 H HN 0.363 nan 8.280 nan 0.000 0.560 100 K N 3.166 123.396 120.400 -0.283 0.000 2.551 100 K HA 0.100 4.420 4.320 -0.000 0.000 0.269 100 K C -0.139 176.344 176.600 -0.194 0.000 0.949 100 K CA -0.900 55.310 56.287 -0.128 0.000 0.849 100 K CB 1.770 34.223 32.500 -0.079 0.000 1.411 100 K HN 0.550 nan 8.250 nan 0.000 0.432 101 E N 0.169 120.327 120.200 -0.070 0.000 2.502 101 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 101 E C -0.027 176.544 176.600 -0.048 0.000 1.062 101 E CA 0.219 56.589 56.400 -0.050 0.000 0.867 101 E CB 0.547 30.250 29.700 0.004 0.000 0.888 101 E HN 0.560 nan 8.360 nan 0.000 0.510 102 A N 0.214 123.001 122.820 -0.054 0.000 2.567 102 A HA 0.504 4.824 4.320 -0.000 0.000 0.289 102 A C -0.848 176.707 177.584 -0.047 0.000 1.177 102 A CA -0.192 51.822 52.037 -0.039 0.000 0.694 102 A CB 0.963 19.951 19.000 -0.021 0.000 1.292 102 A HN -0.030 nan 8.150 nan 0.000 0.425 103 D N -0.445 119.933 120.400 -0.036 0.000 2.699 103 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 103 D C -0.208 176.061 176.300 -0.050 0.000 1.136 103 D CA 1.262 55.239 54.000 -0.038 0.000 0.668 103 D CB -1.044 39.734 40.800 -0.037 0.000 1.060 103 D HN 0.481 nan 8.370 nan 0.000 0.429 104 N N 0.224 118.895 118.700 -0.048 0.000 2.338 104 N HA 0.169 4.909 4.740 -0.000 0.000 0.251 104 N C 1.681 177.168 175.510 -0.039 0.000 1.199 104 N CA -0.292 52.727 53.050 -0.051 0.000 0.879 104 N CB 0.245 38.701 38.487 -0.052 0.000 1.159 104 N HN 0.375 nan 8.380 nan 0.000 0.514 105 L N -0.333 120.867 121.223 -0.039 0.000 2.056 105 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 105 L C 2.383 179.223 176.870 -0.050 0.000 1.078 105 L CA 1.539 56.356 54.840 -0.037 0.000 0.749 105 L CB -0.488 41.548 42.059 -0.038 0.000 0.901 105 L HN 0.216 nan 8.230 nan 0.000 0.433 106 G N -0.456 108.306 108.800 -0.064 0.000 2.394 106 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 106 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 106 G C 1.608 176.451 174.900 -0.095 0.000 1.165 106 G CA 0.670 45.721 45.100 -0.081 0.000 0.784 106 G HN 0.156 nan 8.290 nan 0.000 0.535 107 V N 1.790 121.645 119.914 -0.099 0.000 2.324 107 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 107 V C 3.328 179.341 176.094 -0.135 0.000 1.060 107 V CA 2.119 64.328 62.300 -0.151 0.000 1.042 107 V CB -0.934 30.828 31.823 -0.102 0.000 0.650 107 V HN 0.475 nan 8.190 nan 0.000 0.450 108 A N -0.353 122.446 122.820 -0.035 0.000 1.933 108 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 108 A C 2.393 179.979 177.584 0.003 0.000 1.175 108 A CA 2.000 54.052 52.037 0.025 0.000 0.628 108 A CB -0.634 18.380 19.000 0.022 0.000 0.814 108 A HN 0.352 nan 8.150 nan 0.000 0.444 109 V N 0.026 119.919 119.914 -0.036 0.000 2.295 109 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 109 V C 2.651 178.719 176.094 -0.043 0.000 1.049 109 V CA 2.295 64.573 62.300 -0.037 0.000 1.024 109 V CB -0.995 30.791 31.823 -0.062 0.000 0.648 109 V HN 0.645 nan 8.190 nan 0.000 0.447 110 Q N -0.876 118.863 119.800 -0.102 0.000 2.030 110 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 110 Q C 2.341 178.284 176.000 -0.095 0.000 0.986 110 Q CA 1.937 57.659 55.803 -0.134 0.000 0.843 110 Q CB -0.330 28.266 28.738 -0.238 0.000 0.904 110 Q HN 0.697 nan 8.270 nan 0.000 0.420 111 H N -0.091 118.987 119.070 0.013 0.000 2.387 111 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 111 H C 2.062 177.404 175.328 0.023 0.000 1.090 111 H CA 1.314 57.373 56.048 0.019 0.000 1.332 111 H CB -0.363 29.409 29.762 0.016 0.000 1.386 111 H HN 0.344 nan 8.280 nan 0.000 0.516 112 A N 0.643 123.536 122.820 0.122 0.000 1.883 112 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 112 A C 2.835 180.466 177.584 0.077 0.000 1.186 112 A CA 1.948 54.035 52.037 0.083 0.000 0.624 112 A CB -0.852 18.180 19.000 0.053 0.000 0.822 112 A HN 0.233 nan 8.150 nan 0.000 0.444 113 V N -0.156 119.801 119.914 0.071 0.000 2.453 113 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 113 V C 2.499 178.652 176.094 0.098 0.000 1.048 113 V CA 1.552 63.904 62.300 0.088 0.000 1.049 113 V CB -0.687 31.192 31.823 0.094 0.000 0.672 113 V HN 0.539 nan 8.190 nan 0.000 0.457 114 L N -0.116 121.163 121.223 0.093 0.000 2.131 114 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 114 L C 2.580 179.502 176.870 0.087 0.000 1.092 114 L CA 1.737 56.633 54.840 0.093 0.000 0.759 114 L CB -0.489 41.637 42.059 0.112 0.000 0.903 114 L HN 0.308 nan 8.230 nan 0.000 0.435 115 K N 0.806 121.259 120.400 0.089 0.000 2.057 115 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 115 K C 2.100 178.738 176.600 0.063 0.000 1.050 115 K CA 1.576 57.905 56.287 0.071 0.000 0.935 115 K CB -0.089 32.451 32.500 0.066 0.000 0.715 115 K HN 0.440 nan 8.250 nan 0.000 0.439 116 I N -1.927 118.684 120.570 0.069 0.000 2.617 116 I HA -0.110 4.060 4.170 -0.000 0.000 0.256 116 I C 1.743 177.901 176.117 0.069 0.000 1.167 116 I CA 1.007 62.345 61.300 0.064 0.000 1.469 116 I CB -0.204 37.835 38.000 0.065 0.000 1.098 116 I HN 0.029 nan 8.210 nan 0.000 0.436 117 I N 1.803 122.424 120.570 0.084 0.000 2.394 117 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 117 I C 1.895 178.041 176.117 0.048 0.000 1.136 117 I CA 1.172 62.523 61.300 0.085 0.000 1.425 117 I CB -0.541 37.517 38.000 0.097 0.000 1.079 117 I HN 0.238 nan 8.210 nan 0.000 0.425 118 D N 0.602 121.029 120.400 0.045 0.000 2.123 118 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 118 D C 2.106 178.433 176.300 0.045 0.000 0.976 118 D CA 0.890 54.912 54.000 0.037 0.000 0.831 118 D CB -0.197 40.629 40.800 0.042 0.000 0.974 118 D HN 0.246 nan 8.370 nan 0.000 0.469 119 E N 0.362 120.590 120.200 0.047 0.000 2.110 119 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 119 E C 2.135 178.762 176.600 0.046 0.000 0.988 119 E CA 0.361 56.789 56.400 0.048 0.000 0.804 119 E CB -0.093 29.633 29.700 0.044 0.000 0.745 119 E HN 0.173 nan 8.360 nan 0.000 0.458 120 L N 1.476 122.719 121.223 0.034 0.000 1.994 120 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 120 L C 1.992 178.884 176.870 0.037 0.000 1.071 120 L CA 1.908 56.757 54.840 0.015 0.000 0.745 120 L CB -0.331 41.726 42.059 -0.004 0.000 0.892 120 L HN 0.032 nan 8.230 nan 0.000 0.431 121 E N -0.520 119.708 120.200 0.046 0.000 2.028 121 E HA -0.168 4.181 4.350 -0.000 0.000 0.190 121 E C 2.160 178.852 176.600 0.154 0.000 0.984 121 E CA 1.295 57.755 56.400 0.100 0.000 0.800 121 E CB -0.088 29.603 29.700 -0.015 0.000 0.758 121 E HN 0.396 nan 8.360 nan 0.000 0.448 122 I N 1.068 121.707 120.570 0.114 0.000 2.193 122 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 122 I C 2.222 178.391 176.117 0.086 0.000 1.084 122 I CA 1.475 62.841 61.300 0.110 0.000 1.365 122 I CB -0.725 37.327 38.000 0.087 0.000 1.064 122 I HN -0.038 nan 8.210 nan 0.000 0.410 123 K N 0.129 120.574 120.400 0.076 0.000 2.078 123 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 123 K C 2.137 178.787 176.600 0.082 0.000 1.043 123 K CA 1.226 57.556 56.287 0.072 0.000 0.960 123 K CB -0.181 32.362 32.500 0.072 0.000 0.761 123 K HN 0.126 nan 8.250 nan 0.000 0.448 124 T N 1.079 115.689 114.554 0.093 0.000 2.732 124 T HA 0.005 4.355 4.350 -0.000 0.000 0.261 124 T C 1.592 176.345 174.700 0.089 0.000 1.040 124 T CA 1.023 63.199 62.100 0.126 0.000 1.145 124 T CB -0.127 68.795 68.868 0.091 0.000 0.866 124 T HN 0.049 nan 8.240 nan 0.000 0.427 125 L N 0.731 121.986 121.223 0.052 0.000 2.465 125 L HA 0.178 4.518 4.340 -0.000 0.000 0.224 125 L C 1.827 178.679 176.870 -0.030 0.000 1.145 125 L CA 0.394 55.238 54.840 0.007 0.000 0.834 125 L CB -0.838 41.240 42.059 0.031 0.000 0.944 125 L HN 0.515 nan 8.230 nan 0.000 0.451 126 G N 0.533 109.340 108.800 0.011 0.000 2.305 126 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.287 126 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.287 126 G C 1.024 175.889 174.900 -0.059 0.000 1.036 126 G CA 0.642 45.738 45.100 -0.006 0.000 0.887 126 G HN 0.526 nan 8.290 nan 0.000 0.505 127 S N -1.267 114.431 115.700 -0.003 0.000 2.489 127 S HA 0.343 4.813 4.470 -0.000 0.000 0.228 127 S C 1.580 176.276 174.600 0.160 0.000 0.995 127 S CA 0.894 59.080 58.200 -0.023 0.000 0.934 127 S CB 0.315 63.566 63.200 0.084 0.000 0.771 127 S HN 1.609 nan 8.310 nan 0.000 0.522 128 G N 0.609 109.508 108.800 0.165 0.000 2.539 128 G HA2 0.325 4.285 3.960 -0.000 0.000 0.258 128 G HA3 0.325 4.285 3.960 -0.000 0.000 0.258 128 G C 0.281 175.294 174.900 0.188 0.000 1.202 128 G CA -0.473 44.724 45.100 0.163 0.000 0.851 128 G HN 0.347 nan 8.290 nan 0.000 0.556 129 E N -0.179 120.090 120.200 0.115 0.000 2.106 129 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 129 E C 0.747 177.385 176.600 0.063 0.000 0.984 129 E CA 0.858 57.294 56.400 0.060 0.000 0.806 129 E CB 0.073 29.783 29.700 0.016 0.000 0.750 129 E HN 0.398 nan 8.360 nan 0.000 0.458 130 K N 0.432 120.871 120.400 0.065 0.000 2.513 130 K HA 0.157 4.477 4.320 -0.000 0.000 0.251 130 K C -1.120 175.515 176.600 0.058 0.000 0.939 130 K CA -0.522 55.799 56.287 0.055 0.000 0.793 130 K CB 1.719 34.241 32.500 0.037 0.000 1.241 130 K HN 0.033 nan 8.250 nan 0.000 0.431 131 S N 2.040 117.774 115.700 0.057 0.000 2.617 131 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 131 S C 0.621 175.244 174.600 0.040 0.000 1.292 131 S CA -0.463 57.768 58.200 0.052 0.000 1.010 131 S CB 1.318 64.547 63.200 0.050 0.000 0.944 131 S HN 0.714 nan 8.310 nan 0.000 0.536 132 G N 0.484 109.306 108.800 0.037 0.000 2.588 132 G HA2 0.337 4.297 3.960 -0.000 0.000 0.278 132 G HA3 0.337 4.297 3.960 -0.000 0.000 0.278 132 G C 1.017 175.932 174.900 0.024 0.000 1.307 132 G CA -0.214 44.904 45.100 0.030 0.000 1.016 132 G HN 1.257 nan 8.290 nan 0.000 0.503 133 S N -1.460 114.253 115.700 0.020 0.000 2.547 133 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 133 S C 2.196 176.806 174.600 0.016 0.000 0.980 133 S CA 1.081 59.291 58.200 0.016 0.000 0.941 133 S CB -0.245 62.964 63.200 0.014 0.000 0.763 133 S HN 0.880 nan 8.310 nan 0.000 0.532 134 G N 1.173 109.985 108.800 0.019 0.000 2.470 134 G HA2 0.377 4.337 3.960 -0.000 0.000 0.220 134 G HA3 0.377 4.337 3.960 -0.000 0.000 0.220 134 G C 0.977 175.887 174.900 0.017 0.000 1.121 134 G CA 0.209 45.321 45.100 0.019 0.000 0.766 134 G HN 1.298 nan 8.290 nan 0.000 0.553 135 G N -1.185 107.626 108.800 0.018 0.000 2.681 135 G HA2 0.355 4.315 3.960 -0.000 0.000 0.220 135 G HA3 0.355 4.315 3.960 -0.000 0.000 0.220 135 G C -0.077 174.834 174.900 0.018 0.000 1.353 135 G CA -0.160 44.949 45.100 0.014 0.000 0.872 135 G HN 1.442 nan 8.290 nan 0.000 0.557 136 A N 0.682 123.508 122.820 0.011 0.000 2.508 136 A HA 0.780 5.100 4.320 -0.000 0.000 0.336 136 A C -0.482 177.094 177.584 -0.014 0.000 1.360 136 A CA -0.194 51.850 52.037 0.011 0.000 0.841 136 A CB 1.094 20.105 19.000 0.018 0.000 1.136 136 A HN 0.728 nan 8.150 nan 0.000 0.489 137 P HA -0.026 nan 4.420 nan 0.000 0.229 137 P C 0.779 177.995 177.300 -0.141 0.000 1.160 137 P CA 0.814 63.881 63.100 -0.056 0.000 0.777 137 P CB 0.008 31.699 31.700 -0.014 0.000 0.814 138 T N 1.305 115.797 114.554 -0.103 0.000 2.919 138 T HA 0.172 4.522 4.350 -0.000 0.000 0.302 138 T C -1.505 173.116 174.700 -0.131 0.000 1.031 138 T CA -1.293 60.718 62.100 -0.148 0.000 1.127 138 T CB 0.651 69.514 68.868 -0.008 0.000 0.952 138 T HN -0.093 nan 8.240 nan 0.000 0.540 139 P HA 0.236 nan 4.420 nan 0.000 0.218 139 P C 0.117 177.350 177.300 -0.113 0.000 1.149 139 P CA 0.693 63.704 63.100 -0.148 0.000 0.817 139 P CB 0.229 31.826 31.700 -0.172 0.000 0.785 140 I N -2.052 118.486 120.570 -0.054 0.000 2.775 140 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 140 I C -0.154 176.031 176.117 0.114 0.000 1.287 140 I CA -1.133 60.178 61.300 0.019 0.000 1.029 140 I CB 2.078 40.077 38.000 -0.002 0.000 1.282 140 I HN -0.115 nan 8.210 nan 0.000 0.426 141 G N 5.003 113.866 108.800 0.105 0.000 2.532 141 G HA2 0.280 4.240 3.960 -0.000 0.000 0.291 141 G HA3 0.280 4.240 3.960 -0.000 0.000 0.291 141 G C 0.656 175.531 174.900 -0.042 0.000 1.349 141 G CA -0.574 44.542 45.100 0.027 0.000 1.038 141 G HN 0.641 nan 8.290 nan 0.000 0.518 142 M N -0.920 118.473 119.600 -0.344 0.000 2.106 142 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 142 M C 0.880 176.943 176.300 -0.394 0.000 1.068 142 M CA 1.628 56.598 55.300 -0.549 0.000 1.100 142 M CB -0.400 31.559 32.600 -1.069 0.000 1.351 142 M HN 0.541 nan 8.290 nan 0.000 0.404 143 Y N -0.574 119.757 120.300 0.052 0.000 2.960 143 Y HA 0.327 4.877 4.550 -0.000 0.000 0.393 143 Y C 1.533 177.496 175.900 0.106 0.000 1.118 143 Y CA -0.651 57.479 58.100 0.051 0.000 1.850 143 Y CB -0.816 37.659 38.460 0.026 0.000 1.827 143 Y HN 0.158 nan 8.280 nan 0.000 0.463 144 A N 0.286 123.226 122.820 0.200 0.000 1.897 144 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 144 A C 2.012 179.710 177.584 0.190 0.000 1.181 144 A CA 0.982 53.168 52.037 0.248 0.000 0.620 144 A CB -0.379 18.788 19.000 0.278 0.000 0.821 144 A HN 0.521 nan 8.150 nan 0.000 0.443 145 L N 0.054 121.364 121.223 0.146 0.000 1.990 145 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 145 L C 2.502 179.436 176.870 0.106 0.000 1.072 145 L CA 2.423 57.331 54.840 0.112 0.000 0.755 145 L CB -1.021 41.096 42.059 0.096 0.000 0.889 145 L HN 0.500 nan 8.230 nan 0.000 0.432 146 R N -0.051 120.516 120.500 0.110 0.000 2.103 146 R HA -0.186 4.153 4.340 -0.000 0.000 0.242 146 R C 2.173 178.511 176.300 0.065 0.000 1.142 146 R CA 1.865 58.012 56.100 0.077 0.000 0.960 146 R CB -0.318 30.037 30.300 0.091 0.000 0.858 146 R HN 0.518 nan 8.270 nan 0.000 0.439 147 E N -1.255 119.022 120.200 0.128 0.000 2.051 147 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 147 E C 1.745 178.337 176.600 -0.012 0.000 0.991 147 E CA 1.493 57.992 56.400 0.166 0.000 0.799 147 E CB -0.339 29.583 29.700 0.370 0.000 0.748 147 E HN 0.397 nan 8.360 nan 0.000 0.449 148 Y N 1.504 121.509 120.300 -0.492 0.000 2.114 148 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 148 Y C 1.954 177.602 175.900 -0.419 0.000 1.143 148 Y CA 1.481 58.980 58.100 -1.001 0.000 1.135 148 Y CB -0.355 37.545 38.460 -0.934 0.000 0.980 148 Y HN -0.063 nan 8.280 nan 0.000 0.499 149 L N -0.913 120.123 121.223 -0.312 0.000 2.083 149 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 149 L C 2.542 179.274 176.870 -0.230 0.000 1.083 149 L CA 1.504 56.160 54.840 -0.307 0.000 0.752 149 L CB -0.759 41.236 42.059 -0.107 0.000 0.899 149 L HN 0.142 nan 8.230 nan 0.000 0.433 150 S N -0.105 115.513 115.700 -0.137 0.000 2.355 150 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 150 S C 2.230 176.780 174.600 -0.084 0.000 1.031 150 S CA 1.206 59.359 58.200 -0.079 0.000 0.993 150 S CB -0.291 62.897 63.200 -0.020 0.000 0.859 150 S HN 0.494 nan 8.310 nan 0.000 0.453 151 A N 1.622 124.390 122.820 -0.087 0.000 1.877 151 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 151 A C 2.110 179.632 177.584 -0.103 0.000 1.186 151 A CA 1.624 53.642 52.037 -0.032 0.000 0.620 151 A CB -0.517 18.545 19.000 0.103 0.000 0.822 151 A HN 0.411 nan 8.150 nan 0.000 0.443 152 R N -0.026 120.317 120.500 -0.262 0.000 2.073 152 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 152 R C 2.606 178.808 176.300 -0.163 0.000 1.120 152 R CA 1.729 57.669 56.100 -0.268 0.000 0.967 152 R CB -0.249 29.726 30.300 -0.541 0.000 0.862 152 R HN 0.691 nan 8.270 nan 0.000 0.436 153 S N -0.711 114.893 115.700 -0.160 0.000 2.399 153 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 153 S C 1.844 176.407 174.600 -0.061 0.000 1.022 153 S CA 1.641 59.782 58.200 -0.099 0.000 0.983 153 S CB -0.434 62.712 63.200 -0.089 0.000 0.803 153 S HN 0.275 nan 8.310 nan 0.000 0.480 154 T N 2.220 116.742 114.554 -0.053 0.000 2.746 154 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 154 T C 1.860 176.546 174.700 -0.023 0.000 1.039 154 T CA 1.534 63.617 62.100 -0.030 0.000 1.142 154 T CB -0.547 68.310 68.868 -0.018 0.000 0.866 154 T HN 0.311 nan 8.240 nan 0.000 0.444 155 V N 1.231 121.130 119.914 -0.025 0.000 2.548 155 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 155 V C 2.432 178.520 176.094 -0.009 0.000 1.055 155 V CA 1.394 63.688 62.300 -0.010 0.000 1.065 155 V CB -0.556 31.266 31.823 -0.001 0.000 0.681 155 V HN 0.518 nan 8.190 nan 0.000 0.462 156 E N 0.101 120.288 120.200 -0.023 0.000 2.058 156 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 156 E C 1.972 178.563 176.600 -0.016 0.000 0.997 156 E CA 1.738 58.126 56.400 -0.020 0.000 0.801 156 E CB -0.198 29.480 29.700 -0.037 0.000 0.746 156 E HN 0.555 nan 8.360 nan 0.000 0.450 157 D N 0.479 120.868 120.400 -0.020 0.000 2.092 157 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 157 D C 1.763 178.058 176.300 -0.009 0.000 0.994 157 D CA 1.258 55.249 54.000 -0.015 0.000 0.828 157 D CB -0.025 40.766 40.800 -0.016 0.000 0.963 157 D HN 0.032 nan 8.370 nan 0.000 0.450 158 K N -0.184 120.212 120.400 -0.007 0.000 2.103 158 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 158 K C 2.222 178.822 176.600 0.001 0.000 1.048 158 K CA 0.669 56.955 56.287 -0.002 0.000 0.930 158 K CB -0.106 32.394 32.500 -0.000 0.000 0.716 158 K HN 0.203 nan 8.250 nan 0.000 0.444 159 L N 0.450 121.675 121.223 0.002 0.000 2.131 159 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 159 L C 2.186 179.057 176.870 0.002 0.000 1.087 159 L CA 0.807 55.651 54.840 0.007 0.000 0.767 159 L CB -0.200 41.867 42.059 0.015 0.000 0.917 159 L HN 0.153 nan 8.230 nan 0.000 0.441 160 L N -0.978 120.244 121.223 -0.002 0.000 2.084 160 L HA 0.204 4.544 4.340 -0.000 0.000 0.202 160 L C 1.241 178.108 176.870 -0.005 0.000 1.074 160 L CA 0.621 55.458 54.840 -0.005 0.000 0.757 160 L CB -0.801 41.253 42.059 -0.009 0.000 0.918 160 L HN 0.384 nan 8.230 nan 0.000 0.444 173 G N 0.474 109.274 108.800 -0.000 0.000 2.634 173 G HA2 0.494 4.453 3.960 -0.000 0.000 0.255 173 G HA3 0.494 4.453 3.960 -0.000 0.000 0.255 173 G C 0.653 175.554 174.900 0.002 0.000 1.205 173 G CA 0.516 45.617 45.100 0.001 0.000 0.884 173 G HN 1.280 nan 8.290 nan 0.000 0.549 174 S N -0.765 114.937 115.700 0.004 0.000 2.562 174 S HA 0.093 4.563 4.470 -0.000 0.000 0.281 174 S C 0.961 175.565 174.600 0.007 0.000 1.333 174 S CA -0.307 57.896 58.200 0.005 0.000 1.052 174 S CB 0.849 64.052 63.200 0.005 0.000 0.884 174 S HN 0.507 nan 8.310 nan 0.000 0.506 175 Q N 2.296 122.100 119.800 0.006 0.000 2.280 175 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 175 Q C 0.309 176.313 176.000 0.008 0.000 0.903 175 Q CA 0.019 55.826 55.803 0.007 0.000 0.948 175 Q CB 0.270 29.011 28.738 0.005 0.000 1.058 175 Q HN 0.624 nan 8.270 nan 0.000 0.493 176 S N 2.792 118.497 115.700 0.008 0.000 2.465 176 S HA 0.105 4.575 4.470 -0.000 0.000 0.280 176 S C -1.276 173.330 174.600 0.010 0.000 1.232 176 S CA -1.226 56.978 58.200 0.008 0.000 1.066 176 S CB 0.801 64.005 63.200 0.007 0.000 0.929 176 S HN 0.071 nan 8.310 nan 0.000 0.494 177 P HA -0.041 nan 4.420 nan 0.000 0.217 177 P C 1.281 178.586 177.300 0.009 0.000 1.150 177 P CA 0.948 64.054 63.100 0.011 0.000 0.832 177 P CB -0.041 31.663 31.700 0.008 0.000 0.787 178 S N 0.003 115.706 115.700 0.005 0.000 2.383 178 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 178 S C 1.886 176.487 174.600 0.002 0.000 1.026 178 S CA 0.608 58.808 58.200 0.001 0.000 0.981 178 S CB -1.079 62.121 63.200 -0.001 0.000 0.818 178 S HN 0.049 nan 8.310 nan 0.000 0.472 179 L N 1.456 122.683 121.223 0.007 0.000 2.079 179 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 179 L C 2.005 178.886 176.870 0.019 0.000 1.081 179 L CA 1.345 56.191 54.840 0.011 0.000 0.752 179 L CB -0.564 41.502 42.059 0.012 0.000 0.896 179 L HN 0.244 nan 8.230 nan 0.000 0.433 180 L N -1.067 120.172 121.223 0.026 0.000 2.027 180 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 180 L C 2.280 179.168 176.870 0.030 0.000 1.074 180 L CA 1.728 56.598 54.840 0.049 0.000 0.745 180 L CB -0.561 41.531 42.059 0.055 0.000 0.898 180 L HN 0.251 nan 8.230 nan 0.000 0.433 181 L N -0.681 120.540 121.223 -0.003 0.000 2.131 181 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 181 L C 2.529 179.354 176.870 -0.075 0.000 1.092 181 L CA 1.469 56.278 54.840 -0.052 0.000 0.759 181 L CB -0.505 41.532 42.059 -0.037 0.000 0.903 181 L HN 0.438 nan 8.230 nan 0.000 0.435 182 E N 0.476 120.656 120.200 -0.032 0.000 2.077 182 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 182 E C 2.232 178.822 176.600 -0.017 0.000 0.989 182 E CA 1.064 57.452 56.400 -0.020 0.000 0.800 182 E CB -0.032 29.669 29.700 0.002 0.000 0.746 182 E HN 0.285 nan 8.360 nan 0.000 0.452 183 L N 1.651 122.875 121.223 0.002 0.000 2.021 183 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 183 L C 2.539 179.390 176.870 -0.033 0.000 1.074 183 L CA 2.252 57.117 54.840 0.042 0.000 0.760 183 L CB -0.499 41.639 42.059 0.132 0.000 0.889 183 L HN 0.066 nan 8.230 nan 0.000 0.433 184 R N -1.294 119.023 120.500 -0.305 0.000 2.092 184 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 184 R C 2.340 178.456 176.300 -0.307 0.000 1.119 184 R CA 1.514 57.158 56.100 -0.760 0.000 0.970 184 R CB -0.291 29.372 30.300 -1.062 0.000 0.864 184 R HN 0.418 nan 8.270 nan 0.000 0.440 185 Q N 0.602 120.307 119.800 -0.157 0.000 2.224 185 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 185 Q C 1.807 177.839 176.000 0.053 0.000 0.970 185 Q CA 1.423 57.194 55.803 -0.054 0.000 0.865 185 Q CB -0.066 28.650 28.738 -0.037 0.000 0.922 185 Q HN 0.486 nan 8.270 nan 0.000 0.445 186 I N 0.345 120.979 120.570 0.106 0.000 2.179 186 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 186 I C 1.484 177.851 176.117 0.417 0.000 1.088 186 I CA 1.406 62.877 61.300 0.286 0.000 1.357 186 I CB -0.260 37.873 38.000 0.221 0.000 1.051 186 I HN 0.182 nan 8.210 nan 0.000 0.409 187 D N 0.924 121.494 120.400 0.283 0.000 2.117 187 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 187 D C 2.238 178.656 176.300 0.196 0.000 0.987 187 D CA 1.564 55.745 54.000 0.303 0.000 0.829 187 D CB -0.223 40.729 40.800 0.254 0.000 0.961 187 D HN 0.343 nan 8.370 nan 0.000 0.460 188 A N 1.278 124.153 122.820 0.092 0.000 1.845 188 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 188 A C 1.906 179.619 177.584 0.214 0.000 1.195 188 A CA 1.879 53.962 52.037 0.077 0.000 0.616 188 A CB -0.614 18.355 19.000 -0.053 0.000 0.832 188 A HN 0.024 nan 8.150 nan 0.000 0.443 189 D N -0.969 119.515 120.400 0.139 0.000 2.149 189 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 189 D C 1.556 177.834 176.300 -0.037 0.000 0.990 189 D CA 1.080 55.097 54.000 0.029 0.000 0.839 189 D CB -0.420 40.347 40.800 -0.056 0.000 0.948 189 D HN 0.479 nan 8.370 nan 0.000 0.460 190 F N 0.056 120.035 119.950 0.048 0.000 2.293 190 F HA -0.089 4.437 4.527 -0.001 0.000 0.300 190 F C 2.340 178.092 175.800 -0.078 0.000 1.086 190 F CA 0.600 58.594 58.000 -0.010 0.000 1.375 190 F CB -0.025 38.979 39.000 0.005 0.000 1.045 190 F HN -0.072 nan 8.300 nan 0.000 0.516 191 M N -1.092 118.578 119.600 0.118 0.000 2.236 191 M HA -0.070 4.410 4.480 -0.000 0.000 0.266 191 M C 2.277 178.550 176.300 -0.044 0.000 1.070 191 M CA 0.994 56.320 55.300 0.044 0.000 1.137 191 M CB -1.211 31.458 32.600 0.116 0.000 1.378 191 M HN 0.220 nan 8.290 nan 0.000 0.426 192 L N 1.140 122.326 121.223 -0.062 0.000 2.012 192 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 192 L C 2.215 178.969 176.870 -0.194 0.000 1.073 192 L CA 2.014 56.718 54.840 -0.227 0.000 0.748 192 L CB -0.656 41.272 42.059 -0.219 0.000 0.891 192 L HN 0.194 nan 8.230 nan 0.000 0.431 193 K N -1.175 119.114 120.400 -0.186 0.000 2.147 193 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 193 K C 1.893 178.350 176.600 -0.239 0.000 1.049 193 K CA 1.473 57.630 56.287 -0.217 0.000 0.936 193 K CB -0.234 32.098 32.500 -0.280 0.000 0.722 193 K HN 0.304 nan 8.250 nan 0.000 0.446 194 V N 1.579 121.344 119.914 -0.249 0.000 2.453 194 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 194 V C 1.903 177.821 176.094 -0.294 0.000 1.048 194 V CA 1.606 63.675 62.300 -0.386 0.000 1.049 194 V CB -0.386 31.235 31.823 -0.337 0.000 0.672 194 V HN 0.317 nan 8.190 nan 0.000 0.457 195 E N 0.375 120.455 120.200 -0.201 0.000 2.051 195 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 195 E C 2.256 178.776 176.600 -0.133 0.000 0.991 195 E CA 1.405 57.714 56.400 -0.153 0.000 0.799 195 E CB -0.236 29.371 29.700 -0.155 0.000 0.748 195 E HN 0.493 nan 8.360 nan 0.000 0.449 196 L N 0.643 121.779 121.223 -0.145 0.000 2.017 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 196 L C 2.680 179.502 176.870 -0.079 0.000 1.073 196 L CA 1.072 55.846 54.840 -0.110 0.000 0.745 196 L CB -0.614 41.366 42.059 -0.131 0.000 0.894 196 L HN 0.143 nan 8.230 nan 0.000 0.432 197 A N 0.431 123.172 122.820 -0.133 0.000 1.940 197 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 197 A C 2.446 180.045 177.584 0.025 0.000 1.176 197 A CA 2.380 54.375 52.037 -0.069 0.000 0.631 197 A CB -0.999 17.895 19.000 -0.177 0.000 0.814 197 A HN 0.562 nan 8.150 nan 0.000 0.446 198 T N -2.558 111.962 114.554 -0.057 0.000 2.777 198 T HA -0.135 4.214 4.350 -0.000 0.000 0.266 198 T C 1.843 176.558 174.700 0.026 0.000 1.040 198 T CA 1.932 64.048 62.100 0.026 0.000 1.141 198 T CB -1.203 67.657 68.868 -0.012 0.000 0.868 198 T HN 0.408 nan 8.240 nan 0.000 0.444 199 T N 0.928 115.487 114.554 0.008 0.000 2.684 199 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 199 T C 1.779 176.501 174.700 0.037 0.000 1.036 199 T CA 1.844 63.952 62.100 0.013 0.000 1.148 199 T CB -0.750 68.124 68.868 0.009 0.000 0.863 199 T HN 0.613 nan 8.240 nan 0.000 0.436 200 H N 0.973 120.024 119.070 -0.032 0.000 2.319 200 H HA -0.027 4.529 4.556 0.000 0.000 0.299 200 H C 2.062 177.376 175.328 -0.024 0.000 1.092 200 H CA 1.418 57.452 56.048 -0.025 0.000 1.302 200 H CB -0.571 29.178 29.762 -0.022 0.000 1.373 200 H HN 0.183 nan 8.280 nan 0.000 0.497 201 L N -0.145 121.106 121.223 0.048 0.000 2.131 201 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 201 L C 2.216 179.018 176.870 -0.113 0.000 1.092 201 L CA 1.777 56.595 54.840 -0.037 0.000 0.759 201 L CB -0.733 41.346 42.059 0.034 0.000 0.903 201 L HN 0.221 nan 8.230 nan 0.000 0.435 202 S N -1.105 114.549 115.700 -0.077 0.000 2.356 202 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 202 S C 1.803 176.345 174.600 -0.098 0.000 1.032 202 S CA 1.707 59.856 58.200 -0.086 0.000 1.005 202 S CB -0.694 62.477 63.200 -0.048 0.000 0.867 202 S HN 0.573 nan 8.310 nan 0.000 0.449 203 T N 2.994 117.485 114.554 -0.105 0.000 2.665 203 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 203 T C 1.878 176.502 174.700 -0.125 0.000 1.035 203 T CA 1.298 63.333 62.100 -0.109 0.000 1.151 203 T CB -0.327 68.462 68.868 -0.132 0.000 0.862 203 T HN 0.226 nan 8.240 nan 0.000 0.438 204 M N 0.676 120.165 119.600 -0.185 0.000 2.117 204 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 204 M C 2.528 178.752 176.300 -0.125 0.000 1.065 204 M CA 1.097 56.301 55.300 -0.160 0.000 1.114 204 M CB -1.360 31.124 32.600 -0.194 0.000 1.361 204 M HN 0.142 nan 8.290 nan 0.000 0.408 205 V N 0.262 120.066 119.914 -0.183 0.000 2.343 205 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 205 V C 2.528 178.595 176.094 -0.046 0.000 1.051 205 V CA 1.581 63.745 62.300 -0.228 0.000 1.036 205 V CB -0.651 30.939 31.823 -0.389 0.000 0.654 205 V HN 0.444 nan 8.190 nan 0.000 0.451 206 R N 0.069 120.546 120.500 -0.037 0.000 2.075 206 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 206 R C 2.475 178.801 176.300 0.042 0.000 1.126 206 R CA 1.385 57.494 56.100 0.015 0.000 0.963 206 R CB -0.624 29.675 30.300 -0.002 0.000 0.858 206 R HN 0.525 nan 8.270 nan 0.000 0.435 207 A N 0.856 123.687 122.820 0.018 0.000 1.908 207 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 207 A C 2.334 179.970 177.584 0.086 0.000 1.181 207 A CA 1.653 53.712 52.037 0.037 0.000 0.627 207 A CB -0.532 18.471 19.000 0.006 0.000 0.818 207 A HN 0.133 nan 8.150 nan 0.000 0.445 208 V N -0.116 119.865 119.914 0.112 0.000 2.548 208 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 208 V C 2.341 178.583 176.094 0.246 0.000 1.055 208 V CA 1.591 64.010 62.300 0.198 0.000 1.065 208 V CB -0.703 31.286 31.823 0.278 0.000 0.681 208 V HN 0.548 nan 8.190 nan 0.000 0.462 209 I N 0.876 121.580 120.570 0.225 0.000 2.127 209 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 209 I C 2.488 178.727 176.117 0.204 0.000 1.075 209 I CA 2.174 63.598 61.300 0.207 0.000 1.334 209 I CB -0.469 37.626 38.000 0.159 0.000 1.040 209 I HN 0.392 nan 8.210 nan 0.000 0.405 210 N N 0.990 119.783 118.700 0.156 0.000 2.058 210 N HA -0.179 4.560 4.740 -0.000 0.000 0.191 210 N C 1.827 177.430 175.510 0.155 0.000 1.037 210 N CA 1.880 55.013 53.050 0.138 0.000 0.848 210 N CB -0.198 38.346 38.487 0.094 0.000 1.021 210 N HN 0.326 nan 8.380 nan 0.000 0.422 211 A N -0.694 122.219 122.820 0.154 0.000 1.908 211 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 211 A C 2.257 179.950 177.584 0.181 0.000 1.181 211 A CA 1.580 53.702 52.037 0.141 0.000 0.627 211 A CB -1.308 17.771 19.000 0.133 0.000 0.818 211 A HN 0.608 nan 8.150 nan 0.000 0.445 212 Y N 0.293 120.669 120.300 0.127 0.000 2.133 212 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 212 Y C 2.044 178.080 175.900 0.228 0.000 1.134 212 Y CA 1.919 60.113 58.100 0.156 0.000 1.133 212 Y CB -0.248 38.286 38.460 0.125 0.000 0.987 212 Y HN 0.199 nan 8.280 nan 0.000 0.502 213 L N -0.263 121.196 121.223 0.395 0.000 2.131 213 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 213 L C 2.223 179.272 176.870 0.298 0.000 1.092 213 L CA 1.031 56.094 54.840 0.372 0.000 0.759 213 L CB -0.527 41.721 42.059 0.315 0.000 0.903 213 L HN 0.327 nan 8.230 nan 0.000 0.435 214 L N -0.551 120.775 121.223 0.172 0.000 2.291 214 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 214 L C 1.495 178.362 176.870 -0.005 0.000 1.120 214 L CA 0.726 55.617 54.840 0.085 0.000 0.799 214 L CB -0.249 41.846 42.059 0.059 0.000 0.925 214 L HN 0.381 nan 8.230 nan 0.000 0.446 215 N N -1.126 117.555 118.700 -0.032 0.000 2.159 215 N HA -0.028 4.712 4.740 -0.000 0.000 0.217 215 N C 1.486 176.857 175.510 -0.232 0.000 1.223 215 N CA 0.003 52.976 53.050 -0.129 0.000 0.896 215 N CB 0.359 38.802 38.487 -0.073 0.000 1.064 215 N HN 0.485 nan 8.380 nan 0.000 0.518 216 W N 2.148 123.228 121.300 -0.367 0.000 2.374 216 W HA -0.019 4.641 4.660 -0.000 0.000 0.288 216 W C 1.068 177.431 176.519 -0.260 0.000 1.218 216 W CA 0.424 57.466 57.345 -0.506 0.000 1.245 216 W CB -0.624 28.434 29.460 -0.670 0.000 1.126 216 W HN -0.084 nan 8.180 nan 0.000 0.545 217 K N 0.845 120.592 120.400 -1.088 0.000 2.026 217 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 217 K C 2.240 178.583 176.600 -0.428 0.000 1.048 217 K CA 1.820 57.514 56.287 -0.989 0.000 0.929 217 K CB -0.168 31.715 32.500 -1.028 0.000 0.713 217 K HN -0.093 nan 8.250 nan 0.000 0.439 218 K N 0.875 121.076 120.400 -0.331 0.000 2.217 218 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 218 K C 2.112 178.629 176.600 -0.137 0.000 1.051 218 K CA 0.807 56.975 56.287 -0.198 0.000 0.952 218 K CB -0.173 32.227 32.500 -0.166 0.000 0.736 218 K HN 0.187 nan 8.250 nan 0.000 0.453 219 L N 0.730 121.877 121.223 -0.126 0.000 2.042 219 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 219 L C 2.215 179.072 176.870 -0.022 0.000 1.076 219 L CA 0.955 55.757 54.840 -0.063 0.000 0.749 219 L CB -0.430 41.599 42.059 -0.048 0.000 0.893 219 L HN 0.079 nan 8.230 nan 0.000 0.432 220 I N -1.360 119.209 120.570 -0.001 0.000 2.339 220 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 220 I C 0.886 176.997 176.117 -0.011 0.000 1.096 220 I CA 1.011 62.333 61.300 0.037 0.000 1.408 220 I CB -0.640 37.431 38.000 0.119 0.000 1.092 220 I HN 0.270 nan 8.210 nan 0.000 0.423 221 Q N 1.976 121.741 119.800 -0.058 0.000 2.700 221 Q HA 0.277 4.617 4.340 -0.000 0.000 0.249 221 Q C -1.872 174.074 176.000 -0.090 0.000 1.033 221 Q CA -1.675 54.087 55.803 -0.068 0.000 0.804 221 Q CB 1.334 30.027 28.738 -0.076 0.000 1.164 221 Q HN 0.256 nan 8.270 nan 0.000 0.500 222 P HA 0.010 nan 4.420 nan 0.000 0.245 222 P C -0.186 177.068 177.300 -0.076 0.000 1.212 222 P CA 0.394 63.443 63.100 -0.086 0.000 0.774 222 P CB 0.790 32.439 31.700 -0.086 0.000 0.999 223 R N -0.511 119.948 120.500 -0.068 0.000 2.651 223 R HA 0.540 4.880 4.340 -0.000 0.000 0.278 223 R C -0.778 175.487 176.300 -0.058 0.000 1.010 223 R CA -0.376 55.688 56.100 -0.059 0.000 0.896 223 R CB 2.174 32.443 30.300 -0.052 0.000 1.211 223 R HN -0.100 nan 8.270 nan 0.000 0.456 224 T N -1.312 113.209 114.554 -0.054 0.000 3.109 224 T HA 0.525 4.875 4.350 -0.000 0.000 0.311 224 T C -0.292 174.381 174.700 -0.044 0.000 1.011 224 T CA -0.965 61.103 62.100 -0.052 0.000 1.026 224 T CB 1.912 70.746 68.868 -0.057 0.000 1.047 224 T HN 0.655 nan 8.240 nan 0.000 0.448 225 G N 1.705 110.478 108.800 -0.045 0.000 2.866 225 G HA2 0.511 4.471 3.960 -0.000 0.000 0.318 225 G HA3 0.511 4.471 3.960 -0.000 0.000 0.318 225 G C -0.289 174.589 174.900 -0.036 0.000 1.336 225 G CA -0.681 44.400 45.100 -0.033 0.000 1.067 225 G HN 0.748 nan 8.290 nan 0.000 0.515 226 T N 2.379 116.919 114.554 -0.024 0.000 2.738 226 T HA 0.151 4.501 4.350 -0.000 0.000 0.294 226 T C 0.136 174.849 174.700 0.022 0.000 0.914 226 T CA -0.038 62.023 62.100 -0.066 0.000 1.052 226 T CB 0.785 69.609 68.868 -0.073 0.000 0.897 226 T HN 0.382 nan 8.240 nan 0.000 0.522 227 D N 1.666 122.070 120.400 0.007 0.000 2.413 227 D HA 0.031 4.671 4.640 -0.000 0.000 0.237 227 D C 1.439 177.840 176.300 0.169 0.000 1.171 227 D CA -0.136 53.971 54.000 0.177 0.000 0.839 227 D CB -0.005 40.835 40.800 0.067 0.000 0.950 227 D HN 0.516 nan 8.370 nan 0.000 0.499 228 H N 0.422 119.548 119.070 0.095 0.000 2.394 228 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 228 H C 1.827 177.166 175.328 0.019 0.000 1.113 228 H CA 0.997 57.072 56.048 0.045 0.000 1.277 228 H CB 0.085 29.856 29.762 0.016 0.000 1.370 228 H HN 0.312 nan 8.280 nan 0.000 0.506 229 M N -0.450 119.221 119.600 0.119 0.000 2.476 229 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 229 M C -0.114 176.004 176.300 -0.305 0.000 1.079 229 M CA 0.852 56.062 55.300 -0.151 0.000 1.104 229 M CB 0.119 32.503 32.600 -0.359 0.000 1.409 229 M HN 0.048 nan 8.290 nan 0.000 0.467 230 Y N -1.295 119.024 120.300 0.032 0.000 2.429 230 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 230 Y C 0.179 176.091 175.900 0.019 0.000 1.004 230 Y CA -0.710 57.400 58.100 0.018 0.000 1.075 230 Y CB 1.732 40.196 38.460 0.007 0.000 1.214 230 Y HN -0.182 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.795 115.700 0.159 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.259 58.200 0.098 0.000 1.107 231 S CB 0.000 63.236 63.200 0.061 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517