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 2dfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILRFNEGR WGVLEGELVL ETDGPGGNPT GRRYDLASVT LLPPATPTKI DATA SEQUENCE VCVGRNYRXX XXXXXXXXXX XLPKEPGLFL KGPNALARPG NPRDPWGTAE DATA SEQUENCE PVPYPFFTEE LHYEGELAVV VGDRMRHVPP EKALDHVLGY TVAVDITARD DATA SEQUENCE VQKKDLQWVR AKSADKFLPL GPWLETDLNP QDTWVRTYVN GTLRQEGHTS DATA SEQUENCE QMIFSVAEIL SYISTFMTLE PLDVVLTGTP EGVGALRPGD RLEVAVEGVG DATA SEQUENCE TLFTLIGPKE ERPW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 1.703 122.048 120.400 -0.091 0.000 2.234 2 K HA 0.740 5.059 4.320 -0.003 0.000 0.277 2 K C -1.262 175.287 176.600 -0.085 0.000 1.038 2 K CA 0.036 56.225 56.287 -0.164 0.000 0.888 2 K CB 1.123 33.285 32.500 -0.563 0.000 1.091 2 K HN 0.568 nan 8.250 nan 0.000 0.467 3 I N 5.629 126.243 120.570 0.072 0.000 2.404 3 I HA 0.428 4.596 4.170 -0.003 0.000 0.293 3 I C -0.497 175.810 176.117 0.316 0.000 0.992 3 I CA -1.027 60.387 61.300 0.189 0.000 1.149 3 I CB 0.966 39.096 38.000 0.218 0.000 1.315 3 I HN 0.469 nan 8.210 nan 0.000 0.446 4 L N 4.051 125.479 121.223 0.341 0.000 2.341 4 L HA 0.749 5.088 4.340 -0.003 0.000 0.254 4 L C -0.993 176.023 176.870 0.242 0.000 1.040 4 L CA -1.008 54.033 54.840 0.335 0.000 0.837 4 L CB 2.092 44.354 42.059 0.337 0.000 1.425 4 L HN 0.459 nan 8.230 nan 0.000 0.414 5 R N 0.967 121.470 120.500 0.005 0.000 2.562 5 R HA 0.775 5.113 4.340 -0.003 0.000 0.298 5 R C -1.590 174.698 176.300 -0.019 0.000 0.961 5 R CA -0.481 55.419 56.100 -0.332 0.000 0.881 5 R CB 2.048 31.911 30.300 -0.729 0.000 1.159 5 R HN 0.705 nan 8.270 nan 0.000 0.450 6 F N 0.351 120.150 119.950 -0.251 0.000 2.711 6 F HA 0.512 5.036 4.527 -0.004 0.000 0.313 6 F C 0.107 175.787 175.800 -0.201 0.000 1.141 6 F CA -1.223 56.663 58.000 -0.190 0.000 0.941 6 F CB 0.444 39.339 39.000 -0.175 0.000 1.349 6 F HN 0.449 nan 8.300 nan 0.000 0.464 7 N N 0.458 119.111 118.700 -0.077 0.000 1.156 7 N HA -0.269 4.470 4.740 -0.003 0.000 0.125 7 N C 0.031 175.417 175.510 -0.208 0.000 0.726 7 N CA 1.782 54.751 53.050 -0.135 0.000 0.887 7 N CB -0.893 37.508 38.487 -0.143 0.000 1.163 7 N HN 0.959 nan 8.380 nan 0.000 0.564 8 E N 2.400 122.464 120.200 -0.226 0.000 2.346 8 E HA 0.350 4.698 4.350 -0.003 0.000 0.317 8 E C 0.791 177.248 176.600 -0.239 0.000 1.404 8 E CA 0.492 56.784 56.400 -0.179 0.000 1.534 8 E CB -1.028 28.605 29.700 -0.111 0.000 1.309 8 E HN 0.898 nan 8.360 nan 0.000 0.499 9 G N 2.292 110.912 108.800 -0.300 0.000 2.225 9 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.267 9 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.267 9 G C 0.127 174.747 174.900 -0.467 0.000 1.024 9 G CA 0.351 45.240 45.100 -0.351 0.000 0.784 9 G HN 0.451 nan 8.290 nan 0.000 0.507 10 R N -1.648 118.459 120.500 -0.655 0.000 2.560 10 R HA 0.530 4.869 4.340 -0.003 0.000 0.270 10 R C -0.151 175.746 176.300 -0.671 0.000 1.074 10 R CA -0.319 55.374 56.100 -0.679 0.000 1.140 10 R CB 0.663 30.328 30.300 -1.057 0.000 1.073 10 R HN 0.294 nan 8.270 nan 0.000 0.527 11 W N -0.443 120.748 121.300 -0.181 0.000 2.639 11 W HA 0.629 5.289 4.660 0.001 0.000 0.347 11 W C 0.260 176.943 176.519 0.273 0.000 1.067 11 W CA -0.225 57.152 57.345 0.054 0.000 1.218 11 W CB 2.256 31.740 29.460 0.039 0.000 1.393 11 W HN 0.689 nan 8.180 nan 0.000 0.557 12 G N -0.106 109.054 108.800 0.600 0.000 2.559 12 G HA2 0.561 4.519 3.960 -0.003 0.000 0.291 12 G HA3 0.561 4.519 3.960 -0.003 0.000 0.291 12 G C -2.317 172.725 174.900 0.237 0.000 1.424 12 G CA -0.780 44.569 45.100 0.416 0.000 0.786 12 G HN 0.308 nan 8.290 nan 0.000 0.485 13 V N 0.257 120.237 119.914 0.110 0.000 2.628 13 V HA 0.623 4.741 4.120 -0.003 0.000 0.306 13 V C -0.518 175.532 176.094 -0.074 0.000 1.045 13 V CA -0.791 61.520 62.300 0.019 0.000 0.905 13 V CB 1.677 33.509 31.823 0.015 0.000 0.997 13 V HN 0.756 nan 8.190 nan 0.000 0.436 14 L N 4.156 125.274 121.223 -0.176 0.000 2.275 14 L HA 0.615 4.953 4.340 -0.003 0.000 0.288 14 L C -0.292 176.454 176.870 -0.206 0.000 1.046 14 L CA 0.482 55.161 54.840 -0.268 0.000 0.805 14 L CB 1.015 42.739 42.059 -0.558 0.000 1.193 14 L HN 0.579 nan 8.230 nan 0.000 0.426 15 E N 4.622 124.731 120.200 -0.152 0.000 2.402 15 E HA 0.473 4.822 4.350 -0.003 0.000 0.244 15 E C 0.489 177.034 176.600 -0.092 0.000 0.945 15 E CA 0.353 56.690 56.400 -0.105 0.000 0.774 15 E CB 1.220 30.880 29.700 -0.066 0.000 1.296 15 E HN 0.880 nan 8.360 nan 0.000 0.414 16 G N 4.703 113.447 108.800 -0.093 0.000 2.601 16 G HA2 -0.416 3.542 3.960 -0.003 0.000 0.306 16 G HA3 -0.416 3.542 3.960 -0.003 0.000 0.306 16 G C 0.660 175.520 174.900 -0.066 0.000 1.172 16 G CA 0.758 45.820 45.100 -0.062 0.000 0.966 16 G HN 0.553 nan 8.290 nan 0.000 0.542 17 E N 0.187 120.359 120.200 -0.046 0.000 2.501 17 E HA 0.549 4.898 4.350 -0.003 0.000 0.201 17 E C 0.739 177.311 176.600 -0.047 0.000 1.016 17 E CA -0.317 56.062 56.400 -0.035 0.000 0.920 17 E CB 0.195 29.885 29.700 -0.016 0.000 1.023 17 E HN 0.499 nan 8.360 nan 0.000 0.474 18 L N 1.692 122.878 121.223 -0.061 0.000 2.317 18 L HA 0.417 4.755 4.340 -0.003 0.000 0.281 18 L C -0.636 176.181 176.870 -0.088 0.000 1.024 18 L CA -1.327 53.479 54.840 -0.057 0.000 0.810 18 L CB 2.125 44.160 42.059 -0.039 0.000 1.240 18 L HN -0.017 nan 8.230 nan 0.000 0.427 19 V N 5.164 125.021 119.914 -0.095 0.000 2.350 19 V HA 0.323 4.442 4.120 -0.003 0.000 0.276 19 V C 0.053 176.129 176.094 -0.031 0.000 1.028 19 V CA -0.378 61.824 62.300 -0.163 0.000 0.860 19 V CB 1.407 32.965 31.823 -0.441 0.000 0.990 19 V HN 0.482 nan 8.190 nan 0.000 0.453 20 L N 4.753 125.979 121.223 0.005 0.000 2.262 20 L HA 0.490 4.828 4.340 -0.003 0.000 0.288 20 L C 0.527 177.497 176.870 0.167 0.000 1.035 20 L CA -0.207 54.682 54.840 0.081 0.000 0.820 20 L CB 1.194 43.277 42.059 0.041 0.000 1.204 20 L HN 0.644 nan 8.230 nan 0.000 0.424 21 E N 2.747 123.120 120.200 0.289 0.000 2.392 21 E HA 0.203 4.551 4.350 -0.003 0.000 0.264 21 E C -0.540 176.209 176.600 0.248 0.000 1.024 21 E CA -0.139 56.493 56.400 0.387 0.000 0.903 21 E CB 0.883 30.888 29.700 0.509 0.000 0.963 21 E HN 0.644 nan 8.360 nan 0.000 0.432 22 T N 0.798 115.504 114.554 0.253 0.000 2.901 22 T HA 0.188 4.536 4.350 -0.003 0.000 0.293 22 T C -0.553 174.239 174.700 0.154 0.000 1.084 22 T CA -1.094 61.105 62.100 0.166 0.000 1.008 22 T CB 1.482 70.429 68.868 0.132 0.000 1.170 22 T HN 0.320 nan 8.240 nan 0.000 0.509 23 D N 0.604 121.053 120.400 0.083 0.000 2.483 23 D HA 0.487 5.125 4.640 -0.003 0.000 0.220 23 D C 0.904 177.200 176.300 -0.007 0.000 1.173 23 D CA 1.291 55.325 54.000 0.056 0.000 0.964 23 D CB -0.732 40.086 40.800 0.030 0.000 1.046 23 D HN 1.181 nan 8.370 nan 0.000 0.517 24 G N 3.791 112.587 108.800 -0.007 0.000 2.756 24 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.678 24 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.678 24 G C -2.749 171.818 174.900 -0.555 0.000 1.349 24 G CA -1.125 43.789 45.100 -0.310 0.000 0.847 24 G HN 0.386 nan 8.290 nan 0.000 0.548 25 P HA 0.366 nan 4.420 nan 0.000 0.265 25 P C 1.054 178.127 177.300 -0.379 0.000 1.222 25 P CA 1.872 64.386 63.100 -0.977 0.000 0.767 25 P CB 0.555 31.449 31.700 -1.345 0.000 0.801 26 G N 2.629 111.336 108.800 -0.156 0.000 2.166 26 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.260 26 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.260 26 G C 0.663 175.518 174.900 -0.075 0.000 0.986 26 G CA 0.007 45.058 45.100 -0.081 0.000 0.683 26 G HN 0.834 nan 8.290 nan 0.000 0.527 27 G N -0.636 108.112 108.800 -0.087 0.000 2.553 27 G HA2 0.471 4.429 3.960 -0.003 0.000 0.278 27 G HA3 0.471 4.429 3.960 -0.003 0.000 0.278 27 G C 0.212 175.104 174.900 -0.013 0.000 1.349 27 G CA -0.259 44.805 45.100 -0.060 0.000 1.037 27 G HN 0.577 nan 8.290 nan 0.000 0.508 28 N N 0.938 119.634 118.700 -0.007 0.000 2.407 28 N HA 0.165 4.903 4.740 -0.003 0.000 0.250 28 N C -2.512 173.017 175.510 0.033 0.000 1.236 28 N CA -0.679 52.377 53.050 0.009 0.000 0.879 28 N CB 0.692 39.183 38.487 0.006 0.000 1.088 28 N HN 0.183 nan 8.380 nan 0.000 0.450 29 P HA 0.018 nan 4.420 nan 0.000 0.271 29 P C 0.594 177.929 177.300 0.057 0.000 1.218 29 P CA -0.115 63.019 63.100 0.056 0.000 0.780 29 P CB 0.730 32.455 31.700 0.041 0.000 0.901 30 T N -1.786 112.817 114.554 0.080 0.000 3.037 30 T HA 0.277 4.625 4.350 -0.003 0.000 0.251 30 T C 1.311 176.045 174.700 0.056 0.000 1.079 30 T CA 0.639 62.783 62.100 0.073 0.000 1.067 30 T CB -0.549 68.380 68.868 0.102 0.000 0.948 30 T HN 0.601 nan 8.240 nan 0.000 0.496 31 G N 1.575 110.407 108.800 0.053 0.000 2.195 31 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.224 31 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.224 31 G C 0.130 175.038 174.900 0.013 0.000 0.990 31 G CA -0.353 44.763 45.100 0.027 0.000 0.639 31 G HN 0.664 nan 8.290 nan 0.000 0.514 32 R N 0.550 121.073 120.500 0.039 0.000 2.457 32 R HA 0.691 5.029 4.340 -0.003 0.000 0.284 32 R C 0.574 176.863 176.300 -0.017 0.000 1.024 32 R CA -0.393 55.691 56.100 -0.027 0.000 1.025 32 R CB 0.903 31.220 30.300 0.028 0.000 1.063 32 R HN 0.587 nan 8.270 nan 0.000 0.493 33 R N 0.994 121.380 120.500 -0.191 0.000 2.771 33 R HA 0.494 4.833 4.340 -0.003 0.000 0.274 33 R C -1.524 174.607 176.300 -0.281 0.000 0.987 33 R CA -0.860 55.189 56.100 -0.086 0.000 0.908 33 R CB 1.292 31.561 30.300 -0.052 0.000 1.213 33 R HN 0.442 nan 8.270 nan 0.000 0.468 34 Y N -0.515 119.740 120.300 -0.074 0.000 2.581 34 Y HA 0.336 4.884 4.550 -0.003 0.000 0.345 34 Y C -0.577 175.259 175.900 -0.107 0.000 1.036 34 Y CA -1.205 56.846 58.100 -0.082 0.000 1.042 34 Y CB 1.788 40.176 38.460 -0.121 0.000 1.289 34 Y HN 0.539 nan 8.280 nan 0.000 0.471 35 D N 1.485 121.939 120.400 0.091 0.000 2.304 35 D HA 0.085 4.724 4.640 -0.003 0.000 0.250 35 D C 0.970 177.271 176.300 0.002 0.000 1.107 35 D CA -0.192 53.823 54.000 0.024 0.000 0.885 35 D CB 1.961 42.773 40.800 0.020 0.000 1.192 35 D HN 0.532 nan 8.370 nan 0.000 0.436 36 L N 3.675 124.883 121.223 -0.026 0.000 2.013 36 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 36 L C 2.024 178.890 176.870 -0.006 0.000 1.073 36 L CA 2.101 56.923 54.840 -0.030 0.000 0.753 36 L CB -0.792 41.273 42.059 0.010 0.000 0.890 36 L HN 0.520 nan 8.230 nan 0.000 0.432 37 A N -1.895 120.926 122.820 0.002 0.000 2.076 37 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 37 A C 2.249 179.837 177.584 0.007 0.000 1.160 37 A CA 1.809 53.845 52.037 -0.001 0.000 0.653 37 A CB -0.655 18.342 19.000 -0.005 0.000 0.801 37 A HN 0.563 nan 8.150 nan 0.000 0.455 38 S N -1.186 114.526 115.700 0.020 0.000 2.548 38 S HA 0.220 4.689 4.470 -0.003 0.000 0.215 38 S C 0.727 175.355 174.600 0.047 0.000 0.976 38 S CA 0.357 58.584 58.200 0.044 0.000 0.908 38 S CB -0.244 63.003 63.200 0.078 0.000 0.781 38 S HN 0.654 nan 8.310 nan 0.000 0.519 39 V N -0.317 119.603 119.914 0.010 0.000 2.966 39 V HA 0.621 4.740 4.120 -0.003 0.000 0.317 39 V C -0.236 175.880 176.094 0.037 0.000 1.070 39 V CA -0.613 61.694 62.300 0.012 0.000 1.008 39 V CB 1.329 33.089 31.823 -0.106 0.000 1.070 39 V HN -0.021 nan 8.190 nan 0.000 0.457 40 T N 4.588 119.182 114.554 0.066 0.000 2.762 40 T HA 0.438 4.786 4.350 -0.003 0.000 0.303 40 T C -0.062 174.679 174.700 0.069 0.000 0.977 40 T CA -0.134 61.994 62.100 0.047 0.000 0.961 40 T CB 0.236 69.121 68.868 0.027 0.000 0.944 40 T HN 0.625 nan 8.240 nan 0.000 0.481 41 L N 4.798 126.055 121.223 0.058 0.000 2.455 41 L HA 0.354 4.693 4.340 -0.003 0.000 0.272 41 L C -0.175 176.713 176.870 0.029 0.000 1.174 41 L CA -0.017 54.866 54.840 0.071 0.000 0.869 41 L CB 0.397 42.488 42.059 0.054 0.000 1.130 41 L HN 0.457 nan 8.230 nan 0.000 0.474 42 L N 4.764 125.996 121.223 0.014 0.000 2.286 42 L HA 0.548 4.886 4.340 -0.003 0.000 0.265 42 L C -2.307 174.542 176.870 -0.035 0.000 1.012 42 L CA -2.257 52.561 54.840 -0.036 0.000 0.818 42 L CB 1.724 43.720 42.059 -0.106 0.000 1.337 42 L HN 0.374 nan 8.230 nan 0.000 0.438 43 P HA 0.048 nan 4.420 nan 0.000 0.268 43 P C -2.268 175.009 177.300 -0.039 0.000 1.204 43 P CA -0.873 62.220 63.100 -0.012 0.000 0.768 43 P CB 0.065 31.766 31.700 0.003 0.000 0.842 44 P HA 0.131 nan 4.420 nan 0.000 0.261 44 P C -0.640 176.758 177.300 0.163 0.000 1.650 44 P CA 0.655 63.795 63.100 0.066 0.000 0.846 44 P CB -0.243 31.576 31.700 0.199 0.000 1.758 45 A N -0.284 122.585 122.820 0.081 0.000 2.586 45 A HA 0.615 4.933 4.320 -0.003 0.000 0.291 45 A C -0.516 177.132 177.584 0.107 0.000 1.062 45 A CA -0.484 51.672 52.037 0.199 0.000 0.666 45 A CB 0.745 19.841 19.000 0.160 0.000 1.281 45 A HN 0.046 nan 8.150 nan 0.000 0.421 46 T N 0.375 115.023 114.554 0.156 0.000 3.504 46 T HA 0.585 4.933 4.350 -0.003 0.000 0.286 46 T C -2.653 172.099 174.700 0.086 0.000 1.530 46 T CA -1.188 60.971 62.100 0.098 0.000 1.652 46 T CB 0.361 69.302 68.868 0.121 0.000 0.895 46 T HN 0.541 nan 8.240 nan 0.000 0.674 47 P HA 0.137 nan 4.420 nan 0.000 0.271 47 P C 1.179 178.500 177.300 0.034 0.000 1.216 47 P CA -0.110 63.019 63.100 0.048 0.000 0.776 47 P CB 1.371 33.097 31.700 0.044 0.000 0.881 48 T N -0.306 114.261 114.554 0.022 0.000 3.043 48 T HA 0.030 4.378 4.350 -0.003 0.000 0.263 48 T C 0.661 175.369 174.700 0.012 0.000 1.094 48 T CA 0.525 62.633 62.100 0.014 0.000 1.127 48 T CB -0.215 68.655 68.868 0.003 0.000 0.905 48 T HN 0.681 nan 8.240 nan 0.000 0.490 49 K N -0.146 120.261 120.400 0.011 0.000 2.642 49 K HA 0.593 4.912 4.320 -0.003 0.000 0.290 49 K C -2.155 174.451 176.600 0.009 0.000 1.006 49 K CA -1.119 55.174 56.287 0.011 0.000 0.869 49 K CB 0.885 33.385 32.500 -0.001 0.000 1.499 49 K HN 0.093 nan 8.250 nan 0.000 0.403 50 I N 1.927 122.506 120.570 0.014 0.000 2.439 50 I HA 0.259 4.428 4.170 -0.003 0.000 0.283 50 I C -0.956 175.143 176.117 -0.031 0.000 1.023 50 I CA -1.121 60.182 61.300 0.005 0.000 1.100 50 I CB 2.101 40.121 38.000 0.034 0.000 1.238 50 I HN 0.324 nan 8.210 nan 0.000 0.445 51 V N 5.330 125.207 119.914 -0.061 0.000 2.407 51 V HA 0.402 4.521 4.120 -0.003 0.000 0.278 51 V C -0.161 175.816 176.094 -0.195 0.000 1.037 51 V CA -0.435 61.800 62.300 -0.109 0.000 0.900 51 V CB 1.251 33.028 31.823 -0.075 0.000 0.983 51 V HN 0.801 nan 8.190 nan 0.000 0.459 52 C N 4.361 123.403 119.300 -0.431 0.000 2.561 52 C HA 0.750 5.209 4.460 -0.003 0.000 0.319 52 C C 0.189 174.877 174.990 -0.503 0.000 1.198 52 C CA -0.915 57.730 59.018 -0.622 0.000 1.665 52 C CB 1.362 28.340 27.740 -1.270 0.000 2.258 52 C HN 0.618 nan 8.230 nan 0.000 0.493 53 V N 2.249 122.073 119.914 -0.150 0.000 2.617 53 V HA 0.641 4.760 4.120 -0.003 0.000 0.298 53 V C 1.026 177.301 176.094 0.301 0.000 1.048 53 V CA 0.531 62.876 62.300 0.075 0.000 0.964 53 V CB 1.455 33.347 31.823 0.115 0.000 1.004 53 V HN 1.169 nan 8.190 nan 0.000 0.466 54 G N 2.706 111.730 108.800 0.373 0.000 3.229 54 G HA2 0.155 4.114 3.960 -0.003 0.000 0.165 54 G HA3 0.155 4.114 3.960 -0.003 0.000 0.165 54 G C 0.300 175.393 174.900 0.322 0.000 1.753 54 G CA -0.522 44.849 45.100 0.452 0.000 1.054 54 G HN 0.655 nan 8.290 nan 0.000 0.544 55 R N 0.562 121.222 120.500 0.266 0.000 2.502 55 R HA 0.034 4.372 4.340 -0.003 0.000 0.292 55 R C -0.134 176.305 176.300 0.231 0.000 0.998 55 R CA 0.734 56.963 56.100 0.215 0.000 1.056 55 R CB 0.046 30.444 30.300 0.163 0.000 0.939 55 R HN 0.519 nan 8.270 nan 0.000 0.411 56 N N 2.426 121.263 118.700 0.228 0.000 1.938 56 N HA 0.093 4.832 4.740 -0.003 0.000 0.225 56 N C -1.854 173.628 175.510 -0.048 0.000 1.400 56 N CA -0.100 53.026 53.050 0.127 0.000 0.772 56 N CB 0.496 39.084 38.487 0.168 0.000 1.124 56 N HN 0.444 nan 8.380 nan 0.000 0.513 57 Y N 0.858 121.156 120.300 -0.003 0.000 2.446 57 Y HA 0.541 5.090 4.550 -0.003 0.000 0.345 57 Y C 0.691 176.566 175.900 -0.042 0.000 0.984 57 Y CA -0.806 57.276 58.100 -0.031 0.000 1.058 57 Y CB 1.379 39.833 38.460 -0.009 0.000 1.220 57 Y HN -0.244 nan 8.280 nan 0.000 0.455 73 P HA 0.168 nan 4.420 nan 0.000 0.269 73 P C -0.148 177.267 177.300 0.192 0.000 1.215 73 P CA -0.475 62.706 63.100 0.136 0.000 0.780 73 P CB 1.170 32.993 31.700 0.206 0.000 0.898 74 K N 0.447 120.936 120.400 0.147 0.000 2.211 74 K HA 0.104 4.422 4.320 -0.003 0.000 0.201 74 K C 0.475 177.176 176.600 0.168 0.000 1.052 74 K CA 0.464 56.835 56.287 0.139 0.000 0.973 74 K CB 0.337 32.870 32.500 0.055 0.000 0.766 74 K HN 0.487 nan 8.250 nan 0.000 0.466 75 E N 1.155 121.350 120.200 -0.008 0.000 2.312 75 E HA 0.333 4.681 4.350 -0.003 0.000 0.267 75 E C -2.776 173.383 176.600 -0.735 0.000 0.894 75 E CA -3.002 53.109 56.400 -0.481 0.000 0.773 75 E CB 1.948 31.373 29.700 -0.459 0.000 1.241 75 E HN -0.100 nan 8.360 nan 0.000 0.432 76 P HA 0.051 nan 4.420 nan 0.000 0.267 76 P C -0.397 176.705 177.300 -0.331 0.000 1.209 76 P CA 0.041 62.564 63.100 -0.962 0.000 0.763 76 P CB 0.489 31.622 31.700 -0.946 0.000 0.816 77 G N 3.590 112.355 108.800 -0.059 0.000 2.390 77 G HA2 0.508 4.467 3.960 -0.003 0.000 0.270 77 G HA3 0.508 4.467 3.960 -0.003 0.000 0.270 77 G C -0.846 174.126 174.900 0.121 0.000 1.211 77 G CA -0.370 44.761 45.100 0.051 0.000 0.842 77 G HN 0.388 nan 8.290 nan 0.000 0.519 78 L N 1.013 122.313 121.223 0.128 0.000 2.333 78 L HA 0.787 5.126 4.340 -0.003 0.000 0.263 78 L C -0.564 176.426 176.870 0.199 0.000 1.014 78 L CA -1.025 53.898 54.840 0.138 0.000 0.820 78 L CB 2.279 44.430 42.059 0.154 0.000 1.352 78 L HN 0.692 nan 8.230 nan 0.000 0.421 79 F N -0.416 119.573 119.950 0.065 0.000 2.668 79 F HA 0.764 5.290 4.527 -0.002 0.000 0.309 79 F C -1.726 174.134 175.800 0.101 0.000 1.117 79 F CA -1.122 56.906 58.000 0.047 0.000 0.951 79 F CB 1.055 40.112 39.000 0.095 0.000 1.323 79 F HN 0.131 nan 8.300 nan 0.000 0.451 80 L N 1.903 123.278 121.223 0.254 0.000 2.334 80 L HA 0.691 5.030 4.340 -0.003 0.000 0.270 80 L C -0.617 176.401 176.870 0.246 0.000 1.018 80 L CA -0.975 53.953 54.840 0.146 0.000 0.811 80 L CB 2.092 44.214 42.059 0.105 0.000 1.271 80 L HN 0.685 nan 8.230 nan 0.000 0.443 81 K N -0.008 120.487 120.400 0.158 0.000 2.422 81 K HA 0.555 4.874 4.320 -0.003 0.000 0.251 81 K C -0.418 176.248 176.600 0.110 0.000 0.933 81 K CA -0.627 55.768 56.287 0.179 0.000 0.798 81 K CB 2.273 34.893 32.500 0.200 0.000 1.238 81 K HN 0.736 nan 8.250 nan 0.000 0.428 82 G N 1.566 110.423 108.800 0.096 0.000 2.504 82 G HA2 0.222 4.180 3.960 -0.003 0.000 0.288 82 G HA3 0.222 4.180 3.960 -0.003 0.000 0.288 82 G C -1.945 172.994 174.900 0.065 0.000 1.182 82 G CA -1.437 43.703 45.100 0.065 0.000 0.894 82 G HN 0.307 nan 8.290 nan 0.000 0.521 83 P HA -0.127 nan 4.420 nan 0.000 0.221 83 P C 1.764 179.094 177.300 0.051 0.000 1.145 83 P CA 0.982 64.112 63.100 0.049 0.000 0.795 83 P CB 0.144 31.866 31.700 0.037 0.000 0.775 84 N N 0.016 118.744 118.700 0.047 0.000 2.364 84 N HA -0.131 4.607 4.740 -0.003 0.000 0.183 84 N C 1.414 176.961 175.510 0.061 0.000 1.022 84 N CA 1.460 54.536 53.050 0.044 0.000 0.883 84 N CB -0.778 37.726 38.487 0.030 0.000 0.965 84 N HN 0.063 nan 8.380 nan 0.000 0.438 85 A N 1.098 123.967 122.820 0.082 0.000 2.119 85 A HA 0.166 4.485 4.320 -0.003 0.000 0.217 85 A C 1.317 178.983 177.584 0.136 0.000 1.153 85 A CA -0.150 51.966 52.037 0.131 0.000 0.692 85 A CB -0.360 18.747 19.000 0.178 0.000 0.799 85 A HN 0.263 nan 8.150 nan 0.000 0.458 86 L N 0.450 121.731 121.223 0.098 0.000 2.490 86 L HA 0.326 4.664 4.340 -0.003 0.000 0.274 86 L C 0.390 177.308 176.870 0.079 0.000 1.201 86 L CA -0.102 54.788 54.840 0.083 0.000 0.869 86 L CB 0.615 42.709 42.059 0.058 0.000 1.123 86 L HN 0.297 nan 8.230 nan 0.000 0.484 87 A N 4.523 127.389 122.820 0.077 0.000 2.422 87 A HA 0.588 4.906 4.320 -0.003 0.000 0.302 87 A C -0.492 177.121 177.584 0.050 0.000 1.041 87 A CA -0.835 51.244 52.037 0.071 0.000 0.708 87 A CB 1.098 20.154 19.000 0.094 0.000 1.257 87 A HN 0.731 nan 8.150 nan 0.000 0.414 88 R N 2.282 122.805 120.500 0.038 0.000 2.585 88 R HA 0.211 4.550 4.340 -0.003 0.000 0.275 88 R C -2.299 174.014 176.300 0.023 0.000 1.018 88 R CA -0.751 55.363 56.100 0.022 0.000 1.072 88 R CB 0.162 30.472 30.300 0.018 0.000 0.953 88 R HN 0.520 nan 8.270 nan 0.000 0.419 89 P HA 0.075 nan 4.420 nan 0.000 0.282 89 P C -0.262 177.030 177.300 -0.014 0.000 1.249 89 P CA -0.419 62.674 63.100 -0.011 0.000 0.806 89 P CB 1.056 32.719 31.700 -0.061 0.000 0.984 90 G N 2.399 111.202 108.800 0.005 0.000 2.398 90 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.246 90 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.246 90 G C 0.261 175.101 174.900 -0.101 0.000 1.289 90 G CA -0.292 44.772 45.100 -0.060 0.000 0.869 90 G HN 0.570 nan 8.290 nan 0.000 0.543 91 N N 2.563 121.185 118.700 -0.131 0.000 2.452 91 N HA 0.106 4.845 4.740 -0.003 0.000 0.266 91 N C -1.455 173.926 175.510 -0.215 0.000 1.175 91 N CA -1.707 51.277 53.050 -0.110 0.000 0.945 91 N CB 1.697 40.144 38.487 -0.067 0.000 1.063 91 N HN 0.028 nan 8.380 nan 0.000 0.472 92 P HA -0.069 nan 4.420 nan 0.000 0.222 92 P C 0.787 177.958 177.300 -0.215 0.000 1.142 92 P CA 0.946 63.933 63.100 -0.189 0.000 0.788 92 P CB 0.336 32.079 31.700 0.073 0.000 0.767 93 R N -0.962 119.458 120.500 -0.132 0.000 2.275 93 R HA 0.080 4.419 4.340 -0.003 0.000 0.199 93 R C 0.181 176.383 176.300 -0.164 0.000 0.989 93 R CA 0.694 56.728 56.100 -0.110 0.000 1.016 93 R CB -0.489 29.785 30.300 -0.045 0.000 0.918 93 R HN 0.194 nan 8.270 nan 0.000 0.473 94 D N -1.110 119.143 120.400 -0.245 0.000 3.361 94 D HA 0.150 4.789 4.640 -0.003 0.000 0.246 94 D C -2.283 173.792 176.300 -0.373 0.000 1.395 94 D CA -1.352 52.497 54.000 -0.252 0.000 0.839 94 D CB 0.797 41.520 40.800 -0.128 0.000 1.469 94 D HN -0.201 nan 8.370 nan 0.000 0.636 95 P HA -0.156 nan 4.420 nan 0.000 0.209 95 P C 1.222 178.124 177.300 -0.662 0.000 1.167 95 P CA 1.644 64.089 63.100 -1.091 0.000 0.941 95 P CB -0.068 30.273 31.700 -2.265 0.000 0.787 96 W N -0.974 120.225 121.300 -0.167 0.000 2.465 96 W HA 0.061 4.720 4.660 -0.002 0.000 0.268 96 W C 2.414 178.904 176.519 -0.049 0.000 1.242 96 W CA 0.573 57.875 57.345 -0.072 0.000 1.248 96 W CB -1.282 28.141 29.460 -0.061 0.000 1.118 96 W HN 0.028 nan 8.180 nan 0.000 0.587 97 G N -0.229 108.618 108.800 0.079 0.000 2.777 97 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.211 97 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.211 97 G C 1.291 176.202 174.900 0.019 0.000 1.149 97 G CA 1.380 46.511 45.100 0.052 0.000 0.785 97 G HN 0.293 nan 8.290 nan 0.000 0.536 98 T N -2.605 111.939 114.554 -0.017 0.000 2.964 98 T HA 0.540 4.888 4.350 -0.003 0.000 0.249 98 T C 1.352 176.055 174.700 0.005 0.000 1.000 98 T CA 0.522 62.613 62.100 -0.015 0.000 0.992 98 T CB 0.215 69.055 68.868 -0.048 0.000 1.087 98 T HN 0.319 nan 8.240 nan 0.000 0.489 99 A N 2.060 124.887 122.820 0.012 0.000 2.565 99 A HA 0.283 4.601 4.320 -0.003 0.000 0.237 99 A C 0.321 177.948 177.584 0.072 0.000 1.053 99 A CA -0.207 51.860 52.037 0.050 0.000 0.755 99 A CB -0.281 18.779 19.000 0.101 0.000 0.980 99 A HN 0.618 nan 8.150 nan 0.000 0.506 100 E N 3.206 123.445 120.200 0.064 0.000 2.299 100 E HA 0.273 4.621 4.350 -0.003 0.000 0.272 100 E C -2.336 174.317 176.600 0.087 0.000 1.043 100 E CA -1.633 54.807 56.400 0.068 0.000 0.895 100 E CB 0.332 30.068 29.700 0.059 0.000 1.011 100 E HN 0.403 nan 8.360 nan 0.000 0.432 101 P HA -0.012 nan 4.420 nan 0.000 0.271 101 P C -1.138 176.223 177.300 0.101 0.000 1.216 101 P CA -0.279 62.879 63.100 0.097 0.000 0.776 101 P CB 0.815 32.568 31.700 0.088 0.000 0.881 102 V N 6.023 125.999 119.914 0.102 0.000 2.348 102 V HA 0.234 4.352 4.120 -0.003 0.000 0.270 102 V C -2.062 174.101 176.094 0.115 0.000 1.037 102 V CA -1.833 60.537 62.300 0.117 0.000 0.872 102 V CB 0.886 32.758 31.823 0.081 0.000 1.002 102 V HN 0.526 nan 8.190 nan 0.000 0.464 103 P HA 0.043 nan 4.420 nan 0.000 0.267 103 P C -0.790 176.598 177.300 0.145 0.000 1.205 103 P CA -0.135 63.049 63.100 0.139 0.000 0.765 103 P CB 0.198 31.978 31.700 0.133 0.000 0.828 104 Y N 6.441 126.766 120.300 0.041 0.000 2.531 104 Y HA 0.201 4.750 4.550 -0.002 0.000 0.347 104 Y C -2.106 173.781 175.900 -0.021 0.000 1.024 104 Y CA -2.452 55.648 58.100 -0.000 0.000 1.306 104 Y CB -0.415 38.032 38.460 -0.022 0.000 1.149 104 Y HN 0.402 nan 8.280 nan 0.000 0.527 105 P HA -0.105 nan 4.420 nan 0.000 0.268 105 P C 0.334 177.610 177.300 -0.039 0.000 1.208 105 P CA 0.288 63.301 63.100 -0.144 0.000 0.777 105 P CB 0.496 31.727 31.700 -0.782 0.000 0.875 106 F N 3.035 122.919 119.950 -0.110 0.000 2.293 106 F HA -0.044 4.482 4.527 -0.003 0.000 0.297 106 F C 1.601 177.389 175.800 -0.019 0.000 1.089 106 F CA 0.819 58.802 58.000 -0.028 0.000 1.377 106 F CB -0.684 38.321 39.000 0.008 0.000 1.051 106 F HN 0.253 nan 8.300 nan 0.000 0.511 107 F N -0.276 119.618 119.950 -0.092 0.000 2.771 107 F HA 0.240 4.765 4.527 -0.003 0.000 0.299 107 F C 0.603 176.330 175.800 -0.123 0.000 1.177 107 F CA 0.527 58.414 58.000 -0.189 0.000 1.450 107 F CB -1.383 37.584 39.000 -0.055 0.000 1.114 107 F HN -0.077 nan 8.300 nan 0.000 0.587 108 T N -0.109 114.240 114.554 -0.343 0.000 2.883 108 T HA 0.445 4.794 4.350 -0.003 0.000 0.296 108 T C -0.256 174.453 174.700 0.014 0.000 1.117 108 T CA -0.514 61.510 62.100 -0.125 0.000 1.006 108 T CB 1.843 70.598 68.868 -0.189 0.000 1.191 108 T HN 0.302 nan 8.240 nan 0.000 0.508 109 E N 0.778 121.019 120.200 0.068 0.000 2.862 109 E HA 0.163 4.511 4.350 -0.003 0.000 0.204 109 E C -0.835 175.852 176.600 0.145 0.000 0.966 109 E CA -0.012 56.463 56.400 0.125 0.000 1.257 109 E CB 0.958 30.664 29.700 0.011 0.000 1.053 109 E HN 0.388 nan 8.360 nan 0.000 0.487 110 E N 1.492 121.766 120.200 0.124 0.000 4.129 110 E HA 0.199 4.547 4.350 -0.003 0.000 0.222 110 E C -1.593 175.089 176.600 0.135 0.000 1.179 110 E CA -0.329 56.156 56.400 0.142 0.000 1.334 110 E CB 0.426 30.194 29.700 0.113 0.000 1.202 110 E HN 0.014 nan 8.360 nan 0.000 0.428 111 L N 2.173 123.372 121.223 -0.040 0.000 2.319 111 L HA 0.406 4.745 4.340 -0.003 0.000 0.280 111 L C -0.903 175.848 176.870 -0.198 0.000 1.099 111 L CA 0.042 54.733 54.840 -0.248 0.000 0.828 111 L CB 0.247 41.857 42.059 -0.749 0.000 1.150 111 L HN 0.341 nan 8.230 nan 0.000 0.442 112 H N 2.774 121.679 119.070 -0.276 0.000 2.679 112 H HA 0.514 5.069 4.556 -0.003 0.000 0.367 112 H C -1.138 174.036 175.328 -0.257 0.000 1.162 112 H CA -0.369 55.498 56.048 -0.302 0.000 1.181 112 H CB 1.407 30.966 29.762 -0.337 0.000 1.693 112 H HN 0.503 nan 8.280 nan 0.000 0.538 113 Y N -1.249 119.032 120.300 -0.032 0.000 2.387 113 Y HA 0.699 5.247 4.550 -0.003 0.000 0.330 113 Y C -0.620 175.265 175.900 -0.026 0.000 1.133 113 Y CA -1.039 57.029 58.100 -0.054 0.000 1.152 113 Y CB 1.146 39.571 38.460 -0.057 0.000 1.215 113 Y HN 0.499 nan 8.280 nan 0.000 0.466 114 E N 1.852 122.144 120.200 0.153 0.000 2.432 114 E HA 0.329 4.677 4.350 -0.003 0.000 0.272 114 E C -0.744 175.915 176.600 0.099 0.000 0.937 114 E CA -0.657 55.800 56.400 0.094 0.000 0.812 114 E CB 1.661 31.386 29.700 0.042 0.000 1.377 114 E HN 1.061 nan 8.360 nan 0.000 0.399 115 G N 2.741 111.593 108.800 0.087 0.000 2.403 115 G HA2 0.369 4.327 3.960 -0.003 0.000 0.259 115 G HA3 0.369 4.327 3.960 -0.003 0.000 0.259 115 G C -0.252 174.669 174.900 0.035 0.000 1.244 115 G CA 0.046 45.174 45.100 0.048 0.000 0.849 115 G HN 0.424 nan 8.290 nan 0.000 0.532 116 E N 0.083 120.320 120.200 0.061 0.000 2.412 116 E HA 0.262 4.610 4.350 -0.003 0.000 0.279 116 E C -1.354 175.313 176.600 0.112 0.000 0.984 116 E CA -1.003 55.454 56.400 0.095 0.000 0.788 116 E CB 2.420 32.195 29.700 0.124 0.000 1.277 116 E HN 0.378 nan 8.360 nan 0.000 0.455 117 L N 1.626 122.939 121.223 0.150 0.000 2.331 117 L HA 0.600 4.939 4.340 -0.003 0.000 0.278 117 L C -0.911 176.059 176.870 0.166 0.000 1.106 117 L CA 0.180 55.114 54.840 0.157 0.000 0.824 117 L CB 0.753 42.911 42.059 0.165 0.000 1.142 117 L HN 0.644 nan 8.230 nan 0.000 0.443 118 A N 4.972 127.894 122.820 0.170 0.000 2.355 118 A HA 0.797 5.115 4.320 -0.003 0.000 0.324 118 A C -1.156 176.532 177.584 0.173 0.000 1.117 118 A CA -0.616 51.509 52.037 0.148 0.000 0.785 118 A CB 1.524 20.590 19.000 0.109 0.000 1.254 118 A HN 0.550 nan 8.150 nan 0.000 0.453 119 V N 1.796 121.778 119.914 0.114 0.000 2.513 119 V HA 0.485 4.603 4.120 -0.003 0.000 0.299 119 V C -0.421 175.659 176.094 -0.022 0.000 1.035 119 V CA -0.547 61.768 62.300 0.026 0.000 0.889 119 V CB 1.660 33.508 31.823 0.041 0.000 0.988 119 V HN 0.623 nan 8.190 nan 0.000 0.440 120 V N 5.044 124.906 119.914 -0.086 0.000 2.357 120 V HA 0.333 4.451 4.120 -0.003 0.000 0.284 120 V C 0.083 176.134 176.094 -0.071 0.000 1.018 120 V CA -0.651 61.629 62.300 -0.034 0.000 0.841 120 V CB 1.700 33.535 31.823 0.019 0.000 0.991 120 V HN 0.638 nan 8.190 nan 0.000 0.437 121 V N 4.806 124.697 119.914 -0.039 0.000 2.655 121 V HA 0.260 4.379 4.120 -0.003 0.000 0.300 121 V C 1.398 177.472 176.094 -0.034 0.000 1.044 121 V CA 1.194 63.473 62.300 -0.035 0.000 1.095 121 V CB 1.033 32.842 31.823 -0.024 0.000 0.952 121 V HN 1.007 nan 8.190 nan 0.000 0.485 122 G N 3.306 112.085 108.800 -0.034 0.000 2.570 122 G HA2 0.078 4.037 3.960 -0.003 0.000 0.209 122 G HA3 0.078 4.037 3.960 -0.003 0.000 0.209 122 G C 0.198 175.076 174.900 -0.036 0.000 1.168 122 G CA -0.010 45.059 45.100 -0.052 0.000 0.831 122 G HN 0.657 nan 8.290 nan 0.000 0.564 123 D N 0.001 120.404 120.400 0.005 0.000 2.252 123 D HA 0.322 4.960 4.640 -0.003 0.000 0.245 123 D C -0.191 176.166 176.300 0.094 0.000 1.009 123 D CA -0.619 53.396 54.000 0.025 0.000 0.870 123 D CB 2.247 43.026 40.800 -0.035 0.000 1.251 123 D HN 0.048 nan 8.370 nan 0.000 0.460 124 R N 1.371 121.901 120.500 0.050 0.000 2.566 124 R HA 0.047 4.385 4.340 -0.003 0.000 0.273 124 R C -0.531 175.788 176.300 0.031 0.000 0.981 124 R CA 0.554 56.664 56.100 0.017 0.000 1.091 124 R CB 0.315 30.608 30.300 -0.011 0.000 0.924 124 R HN 0.422 nan 8.270 nan 0.000 0.411 125 M N 4.881 124.437 119.600 -0.073 0.000 2.197 125 M HA 0.353 4.832 4.480 -0.003 0.000 0.301 125 M C -0.597 175.582 176.300 -0.203 0.000 0.987 125 M CA -0.473 54.719 55.300 -0.180 0.000 0.921 125 M CB 2.286 34.748 32.600 -0.230 0.000 1.569 125 M HN 0.558 nan 8.290 nan 0.000 0.431 126 R N 2.280 122.651 120.500 -0.215 0.000 2.512 126 R HA 0.330 4.668 4.340 -0.003 0.000 0.291 126 R C -1.209 174.953 176.300 -0.231 0.000 1.097 126 R CA -0.387 55.529 56.100 -0.306 0.000 0.940 126 R CB 0.763 30.859 30.300 -0.339 0.000 1.198 126 R HN 0.829 nan 8.270 nan 0.000 0.429 127 H N 0.851 119.848 119.070 -0.121 0.000 2.680 127 H HA -0.126 4.428 4.556 -0.003 0.000 0.328 127 H C -1.147 174.126 175.328 -0.092 0.000 1.139 127 H CA 0.609 56.603 56.048 -0.090 0.000 1.124 127 H CB -1.531 28.197 29.762 -0.057 0.000 1.584 127 H HN 0.220 nan 8.280 nan 0.000 0.410 128 V N 3.341 123.240 119.914 -0.025 0.000 2.398 128 V HA 0.349 4.468 4.120 -0.003 0.000 0.286 128 V C -1.492 174.579 176.094 -0.038 0.000 1.026 128 V CA -1.392 60.855 62.300 -0.088 0.000 0.868 128 V CB 2.213 33.870 31.823 -0.277 0.000 0.982 128 V HN 0.224 nan 8.190 nan 0.000 0.443 129 P HA 0.260 nan 4.420 nan 0.000 0.274 129 P C -2.422 174.887 177.300 0.016 0.000 1.231 129 P CA -1.760 61.348 63.100 0.012 0.000 0.790 129 P CB 0.969 32.682 31.700 0.020 0.000 0.951 130 P HA -0.221 nan 4.420 nan 0.000 0.216 130 P C 1.065 178.389 177.300 0.040 0.000 1.154 130 P CA 1.848 64.970 63.100 0.037 0.000 0.865 130 P CB -0.140 31.586 31.700 0.044 0.000 0.789 131 E N -0.686 119.537 120.200 0.039 0.000 2.333 131 E HA -0.124 4.224 4.350 -0.003 0.000 0.198 131 E C 1.378 178.013 176.600 0.058 0.000 1.007 131 E CA 1.009 57.435 56.400 0.043 0.000 0.845 131 E CB -0.502 29.219 29.700 0.035 0.000 0.766 131 E HN 0.356 nan 8.360 nan 0.000 0.507 132 K N -0.347 120.093 120.400 0.067 0.000 2.374 132 K HA 0.341 4.659 4.320 -0.003 0.000 0.202 132 K C 1.646 178.344 176.600 0.165 0.000 1.040 132 K CA 0.386 56.744 56.287 0.119 0.000 1.085 132 K CB 0.725 33.308 32.500 0.140 0.000 0.873 132 K HN 0.076 nan 8.250 nan 0.000 0.539 133 A N 2.067 124.935 122.820 0.079 0.000 1.849 133 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 133 A C 2.018 179.686 177.584 0.141 0.000 1.202 133 A CA 1.364 53.433 52.037 0.054 0.000 0.629 133 A CB -0.808 18.211 19.000 0.032 0.000 0.834 133 A HN 0.196 nan 8.150 nan 0.000 0.447 134 L N -0.606 120.696 121.223 0.130 0.000 2.189 134 L HA -0.229 4.109 4.340 -0.003 0.000 0.214 134 L C 2.172 179.119 176.870 0.128 0.000 1.097 134 L CA 1.755 56.680 54.840 0.142 0.000 0.764 134 L CB -0.753 41.391 42.059 0.142 0.000 0.900 134 L HN 0.485 nan 8.230 nan 0.000 0.436 135 D N -0.750 119.734 120.400 0.139 0.000 2.310 135 D HA -0.159 4.479 4.640 -0.003 0.000 0.212 135 D C 1.659 177.937 176.300 -0.037 0.000 0.965 135 D CA 0.906 54.933 54.000 0.046 0.000 0.879 135 D CB 0.151 40.954 40.800 0.006 0.000 0.921 135 D HN 0.382 nan 8.370 nan 0.000 0.510 136 H N -1.465 117.596 119.070 -0.014 0.000 2.539 136 H HA 0.282 4.838 4.556 -0.000 0.000 0.269 136 H C -0.173 175.123 175.328 -0.054 0.000 0.980 136 H CA -0.177 55.852 56.048 -0.033 0.000 1.152 136 H CB 0.359 30.101 29.762 -0.033 0.000 1.407 136 H HN -0.051 nan 8.280 nan 0.000 0.564 137 V N 1.789 121.726 119.914 0.038 0.000 2.498 137 V HA -0.031 4.088 4.120 -0.003 0.000 0.279 137 V C 1.137 177.163 176.094 -0.113 0.000 1.048 137 V CA -0.186 62.071 62.300 -0.072 0.000 0.967 137 V CB 1.448 33.182 31.823 -0.148 0.000 0.988 137 V HN 0.262 nan 8.190 nan 0.000 0.473 138 L N 5.093 126.237 121.223 -0.131 0.000 2.049 138 L HA 0.487 4.826 4.340 -0.003 0.000 0.203 138 L C 0.887 177.676 176.870 -0.136 0.000 1.074 138 L CA 2.215 56.989 54.840 -0.111 0.000 0.749 138 L CB -0.360 41.644 42.059 -0.092 0.000 0.907 138 L HN 0.804 nan 8.230 nan 0.000 0.439 139 G N -3.420 105.235 108.800 -0.242 0.000 2.488 139 G HA2 0.349 4.308 3.960 -0.003 0.000 0.301 139 G HA3 0.349 4.308 3.960 -0.003 0.000 0.301 139 G C -2.051 172.549 174.900 -0.500 0.000 1.339 139 G CA -0.556 44.375 45.100 -0.280 0.000 0.803 139 G HN -0.061 nan 8.290 nan 0.000 0.482 140 Y N -0.779 119.587 120.300 0.110 0.000 2.446 140 Y HA 0.802 5.350 4.550 -0.004 0.000 0.345 140 Y C 0.742 176.721 175.900 0.131 0.000 0.984 140 Y CA -0.500 57.666 58.100 0.109 0.000 1.058 140 Y CB 2.746 41.266 38.460 0.100 0.000 1.220 140 Y HN 0.720 nan 8.280 nan 0.000 0.455 141 T N 0.730 115.431 114.554 0.246 0.000 2.654 141 T HA 0.768 5.117 4.350 -0.003 0.000 0.289 141 T C -1.585 173.194 174.700 0.130 0.000 1.062 141 T CA -0.516 61.689 62.100 0.175 0.000 1.041 141 T CB 1.047 69.997 68.868 0.138 0.000 1.417 141 T HN 0.331 nan 8.240 nan 0.000 0.510 142 V N 0.953 120.904 119.914 0.061 0.000 2.815 142 V HA 0.970 5.089 4.120 -0.003 0.000 0.314 142 V C 0.055 176.168 176.094 0.032 0.000 1.064 142 V CA -0.629 61.694 62.300 0.039 0.000 0.952 142 V CB 1.258 33.068 31.823 -0.021 0.000 1.020 142 V HN 1.185 nan 8.190 nan 0.000 0.439 143 A N 2.126 124.973 122.820 0.045 0.000 2.594 143 A HA 0.893 5.211 4.320 -0.003 0.000 0.291 143 A C -1.584 176.033 177.584 0.055 0.000 1.105 143 A CA -0.573 51.496 52.037 0.053 0.000 0.694 143 A CB 2.158 21.203 19.000 0.076 0.000 1.291 143 A HN 0.694 nan 8.150 nan 0.000 0.410 144 V N 1.921 121.872 119.914 0.061 0.000 2.409 144 V HA 0.327 4.446 4.120 -0.003 0.000 0.290 144 V C -0.976 175.166 176.094 0.079 0.000 1.017 144 V CA -0.393 61.946 62.300 0.065 0.000 0.841 144 V CB 1.553 33.407 31.823 0.052 0.000 1.003 144 V HN 0.899 nan 8.190 nan 0.000 0.426 145 D N 5.735 126.192 120.400 0.095 0.000 2.453 145 D HA 0.163 4.802 4.640 -0.003 0.000 0.223 145 D C 0.217 176.537 176.300 0.034 0.000 1.183 145 D CA -0.347 53.726 54.000 0.123 0.000 0.933 145 D CB 0.275 41.190 40.800 0.193 0.000 1.038 145 D HN 0.223 nan 8.370 nan 0.000 0.513 146 I N 3.160 123.697 120.570 -0.054 0.000 2.618 146 I HA 0.053 4.222 4.170 -0.003 0.000 0.284 146 I C 0.553 176.430 176.117 -0.400 0.000 1.146 146 I CA 0.450 61.550 61.300 -0.333 0.000 1.425 146 I CB 0.435 38.038 38.000 -0.662 0.000 1.383 146 I HN 0.284 nan 8.210 nan 0.000 0.562 147 T N 5.674 120.009 114.554 -0.365 0.000 2.879 147 T HA 0.549 4.897 4.350 -0.003 0.000 0.290 147 T C -0.034 174.550 174.700 -0.194 0.000 0.993 147 T CA -0.545 61.416 62.100 -0.233 0.000 0.975 147 T CB 1.807 70.541 68.868 -0.222 0.000 0.981 147 T HN 0.664 nan 8.240 nan 0.000 0.439 148 A N 3.429 126.242 122.820 -0.011 0.000 2.621 148 A HA 0.357 4.676 4.320 -0.003 0.000 0.329 148 A C 1.563 179.123 177.584 -0.039 0.000 1.458 148 A CA -0.608 51.461 52.037 0.054 0.000 1.052 148 A CB 0.105 19.317 19.000 0.354 0.000 1.142 148 A HN 0.809 nan 8.150 nan 0.000 0.523 149 R N 1.498 121.924 120.500 -0.124 0.000 2.105 149 R HA -0.184 4.154 4.340 -0.003 0.000 0.239 149 R C 1.092 177.305 176.300 -0.146 0.000 1.135 149 R CA 1.935 57.896 56.100 -0.232 0.000 0.967 149 R CB -0.216 29.863 30.300 -0.369 0.000 0.861 149 R HN 0.881 nan 8.270 nan 0.000 0.442 150 D N 1.002 121.371 120.400 -0.052 0.000 2.084 150 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 150 D C 1.996 178.290 176.300 -0.009 0.000 0.985 150 D CA 1.500 55.485 54.000 -0.024 0.000 0.826 150 D CB -0.947 39.858 40.800 0.008 0.000 0.978 150 D HN 0.230 nan 8.370 nan 0.000 0.456 151 V N -1.189 118.749 119.914 0.041 0.000 2.720 151 V HA -0.226 3.893 4.120 -0.003 0.000 0.256 151 V C 2.414 178.510 176.094 0.004 0.000 1.082 151 V CA 1.907 64.235 62.300 0.047 0.000 1.101 151 V CB -1.260 30.629 31.823 0.109 0.000 0.693 151 V HN 0.221 nan 8.190 nan 0.000 0.479 152 Q N 0.652 120.404 119.800 -0.079 0.000 2.226 152 Q HA -0.209 4.129 4.340 -0.003 0.000 0.204 152 Q C 2.199 178.137 176.000 -0.103 0.000 0.975 152 Q CA 1.877 57.543 55.803 -0.230 0.000 0.866 152 Q CB -0.045 28.364 28.738 -0.548 0.000 0.915 152 Q HN 0.742 nan 8.270 nan 0.000 0.440 153 K N -0.016 120.345 120.400 -0.065 0.000 2.211 153 K HA -0.057 4.261 4.320 -0.003 0.000 0.201 153 K C 2.041 178.662 176.600 0.034 0.000 1.052 153 K CA 1.239 57.522 56.287 -0.007 0.000 0.973 153 K CB 0.196 32.676 32.500 -0.034 0.000 0.766 153 K HN 0.221 nan 8.250 nan 0.000 0.466 154 K N 0.418 120.833 120.400 0.026 0.000 2.168 154 K HA 0.053 4.371 4.320 -0.003 0.000 0.201 154 K C 0.207 176.832 176.600 0.042 0.000 1.049 154 K CA 0.300 56.605 56.287 0.030 0.000 0.974 154 K CB -0.055 32.455 32.500 0.017 0.000 0.792 154 K HN -0.176 nan 8.250 nan 0.000 0.463 155 D N 1.278 121.709 120.400 0.051 0.000 2.346 155 D HA -0.071 4.567 4.640 -0.003 0.000 0.236 155 D C 1.070 177.411 176.300 0.068 0.000 1.259 155 D CA -0.135 53.895 54.000 0.050 0.000 0.898 155 D CB 0.611 41.441 40.800 0.050 0.000 1.178 155 D HN 0.033 nan 8.370 nan 0.000 0.457 156 L N -0.065 121.183 121.223 0.042 0.000 2.027 156 L HA -0.113 4.225 4.340 -0.003 0.000 0.206 156 L C 0.571 177.458 176.870 0.030 0.000 1.074 156 L CA 1.893 56.750 54.840 0.028 0.000 0.745 156 L CB -0.012 42.052 42.059 0.009 0.000 0.898 156 L HN 0.275 nan 8.230 nan 0.000 0.433 157 Q N -2.407 117.423 119.800 0.049 0.000 2.544 157 Q HA 0.137 4.475 4.340 -0.003 0.000 0.291 157 Q C -0.895 175.227 176.000 0.203 0.000 1.068 157 Q CA -0.560 55.260 55.803 0.028 0.000 0.785 157 Q CB 0.810 29.532 28.738 -0.026 0.000 1.481 157 Q HN 0.180 nan 8.270 nan 0.000 0.430 158 W N 1.272 122.556 121.300 -0.027 0.000 3.310 158 W HA 0.136 4.794 4.660 -0.003 0.000 0.395 158 W C 1.100 177.614 176.519 -0.008 0.000 1.059 158 W CA -0.457 56.860 57.345 -0.047 0.000 1.845 158 W CB -1.489 27.888 29.460 -0.139 0.000 0.908 158 W HN 0.288 nan 8.180 nan 0.000 0.798 159 V N 1.538 121.554 119.914 0.169 0.000 2.244 159 V HA -0.288 3.831 4.120 -0.003 0.000 0.244 159 V C 2.552 178.655 176.094 0.016 0.000 1.042 159 V CA 2.415 64.766 62.300 0.086 0.000 1.006 159 V CB -0.573 31.265 31.823 0.025 0.000 0.641 159 V HN 0.238 nan 8.190 nan 0.000 0.446 160 R N 1.072 121.524 120.500 -0.081 0.000 2.275 160 R HA 0.203 4.541 4.340 -0.003 0.000 0.199 160 R C 2.017 178.314 176.300 -0.004 0.000 0.989 160 R CA 1.038 56.993 56.100 -0.241 0.000 1.016 160 R CB -0.456 29.451 30.300 -0.655 0.000 0.918 160 R HN 0.389 nan 8.270 nan 0.000 0.473 161 A N 1.604 124.490 122.820 0.110 0.000 1.968 161 A HA -0.001 4.317 4.320 -0.003 0.000 0.217 161 A C 1.685 179.458 177.584 0.315 0.000 1.169 161 A CA 0.924 53.075 52.037 0.190 0.000 0.638 161 A CB 0.086 19.065 19.000 -0.036 0.000 0.812 161 A HN 0.138 nan 8.150 nan 0.000 0.446 162 K N -1.770 118.806 120.400 0.295 0.000 2.474 162 K HA 0.196 4.514 4.320 -0.003 0.000 0.204 162 K C 0.931 177.785 176.600 0.424 0.000 1.220 162 K CA 0.626 57.153 56.287 0.401 0.000 0.966 162 K CB 0.564 33.258 32.500 0.324 0.000 1.049 162 K HN 0.262 nan 8.250 nan 0.000 0.554 163 S N 0.919 116.745 115.700 0.209 0.000 2.601 163 S HA 0.351 4.820 4.470 -0.003 0.000 0.244 163 S C 0.127 174.657 174.600 -0.117 0.000 1.001 163 S CA -0.372 57.888 58.200 0.099 0.000 0.984 163 S CB -0.049 63.217 63.200 0.110 0.000 0.842 163 S HN 0.276 nan 8.310 nan 0.000 0.474 164 A N 1.140 123.664 122.820 -0.494 0.000 2.366 164 A HA 0.379 4.697 4.320 -0.003 0.000 0.249 164 A C -0.093 177.237 177.584 -0.424 0.000 1.084 164 A CA -0.350 51.289 52.037 -0.664 0.000 0.794 164 A CB 0.055 18.307 19.000 -1.246 0.000 1.034 164 A HN 0.454 nan 8.150 nan 0.000 0.491 165 D N 1.453 121.744 120.400 -0.182 0.000 2.525 165 D HA 0.117 4.755 4.640 -0.003 0.000 0.235 165 D C 0.372 176.730 176.300 0.096 0.000 1.137 165 D CA 0.946 54.938 54.000 -0.013 0.000 0.868 165 D CB 0.341 41.158 40.800 0.030 0.000 1.180 165 D HN 0.498 nan 8.370 nan 0.000 0.465 166 K N 1.506 121.999 120.400 0.155 0.000 3.274 166 K HA -0.220 4.099 4.320 -0.003 0.000 0.300 166 K C 0.600 177.426 176.600 0.377 0.000 1.230 166 K CA 0.448 56.868 56.287 0.222 0.000 0.884 166 K CB -2.021 30.596 32.500 0.195 0.000 1.242 166 K HN 0.382 nan 8.250 nan 0.000 0.467 167 F N 0.127 120.127 119.950 0.085 0.000 2.795 167 F HA 0.161 4.686 4.527 -0.003 0.000 0.303 167 F C 0.932 176.789 175.800 0.095 0.000 1.186 167 F CA -0.231 57.822 58.000 0.087 0.000 1.415 167 F CB 0.101 39.166 39.000 0.109 0.000 1.106 167 F HN 0.068 nan 8.300 nan 0.000 0.558 168 L N 0.913 122.281 121.223 0.242 0.000 2.448 168 L HA 0.485 4.823 4.340 -0.003 0.000 0.257 168 L C -2.881 174.058 176.870 0.114 0.000 1.504 168 L CA -1.934 53.004 54.840 0.164 0.000 0.852 168 L CB 0.646 42.803 42.059 0.162 0.000 1.051 168 L HN -0.259 nan 8.230 nan 0.000 0.518 169 P HA 0.290 nan 4.420 nan 0.000 0.268 169 P C -1.298 176.033 177.300 0.052 0.000 1.204 169 P CA 0.089 63.230 63.100 0.069 0.000 0.768 169 P CB 0.902 32.639 31.700 0.062 0.000 0.842 170 L N 3.251 124.496 121.223 0.037 0.000 2.470 170 L HA 0.821 5.160 4.340 -0.003 0.000 0.268 170 L C 0.032 176.902 176.870 0.000 0.000 0.964 170 L CA 0.298 55.155 54.840 0.028 0.000 0.839 170 L CB 1.647 43.734 42.059 0.048 0.000 1.276 170 L HN 0.669 nan 8.230 nan 0.000 0.403 171 G N 3.885 112.669 108.800 -0.027 0.000 2.356 171 G HA2 0.140 4.099 3.960 -0.003 0.000 0.266 171 G HA3 0.140 4.099 3.960 -0.003 0.000 0.266 171 G C -2.869 171.903 174.900 -0.213 0.000 1.312 171 G CA 0.174 45.223 45.100 -0.084 0.000 0.922 171 G HN 0.362 nan 8.290 nan 0.000 0.480 172 P HA 0.194 nan 4.420 nan 0.000 0.227 172 P C -0.230 176.904 177.300 -0.277 0.000 1.161 172 P CA 1.655 64.401 63.100 -0.591 0.000 0.788 172 P CB 0.137 31.072 31.700 -1.276 0.000 0.822 173 W N -0.091 121.250 121.300 0.069 0.000 2.881 173 W HA 0.539 5.199 4.660 -0.001 0.000 0.380 173 W C -1.979 174.603 176.519 0.104 0.000 1.170 173 W CA -1.383 56.014 57.345 0.087 0.000 1.171 173 W CB -0.427 29.083 29.460 0.085 0.000 1.464 173 W HN -0.242 nan 8.180 nan 0.000 0.574 174 L N 0.389 121.896 121.223 0.473 0.000 2.334 174 L HA 0.867 5.206 4.340 -0.003 0.000 0.273 174 L C -0.347 176.702 176.870 0.300 0.000 1.013 174 L CA -1.008 54.035 54.840 0.338 0.000 0.816 174 L CB 1.819 44.017 42.059 0.232 0.000 1.278 174 L HN 0.459 nan 8.230 nan 0.000 0.431 175 E N 0.711 121.086 120.200 0.292 0.000 2.156 175 E HA 0.358 4.707 4.350 -0.003 0.000 0.279 175 E C 0.634 177.368 176.600 0.223 0.000 0.965 175 E CA 0.124 56.668 56.400 0.240 0.000 0.789 175 E CB 1.556 31.418 29.700 0.269 0.000 1.098 175 E HN 0.835 nan 8.360 nan 0.000 0.397 176 T N 0.608 115.249 114.554 0.146 0.000 3.043 176 T HA 0.031 4.380 4.350 -0.003 0.000 0.263 176 T C 0.361 175.156 174.700 0.157 0.000 1.094 176 T CA 0.355 62.523 62.100 0.113 0.000 1.127 176 T CB -0.003 68.897 68.868 0.054 0.000 0.905 176 T HN 0.346 nan 8.240 nan 0.000 0.490 177 D N 0.459 120.952 120.400 0.154 0.000 2.460 177 D HA 0.606 5.245 4.640 -0.003 0.000 0.232 177 D C -1.071 175.312 176.300 0.138 0.000 1.079 177 D CA -0.624 53.456 54.000 0.134 0.000 0.864 177 D CB 0.803 41.652 40.800 0.082 0.000 1.048 177 D HN 0.321 nan 8.370 nan 0.000 0.523 178 L N 3.320 124.627 121.223 0.141 0.000 2.653 178 L HA 0.458 4.796 4.340 -0.003 0.000 0.257 178 L C -1.841 174.991 176.870 -0.064 0.000 0.969 178 L CA -0.677 54.174 54.840 0.019 0.000 0.869 178 L CB 2.102 44.128 42.059 -0.055 0.000 1.439 178 L HN 0.193 nan 8.230 nan 0.000 0.414 179 N N 3.627 122.273 118.700 -0.090 0.000 2.527 179 N HA 0.439 5.177 4.740 -0.003 0.000 0.236 179 N C -2.058 173.346 175.510 -0.177 0.000 0.999 179 N CA -2.312 50.681 53.050 -0.096 0.000 0.935 179 N CB 1.505 39.972 38.487 -0.032 0.000 1.132 179 N HN 0.392 nan 8.380 nan 0.000 0.511 180 P HA -0.133 nan 4.420 nan 0.000 0.219 180 P C 0.289 177.487 177.300 -0.170 0.000 1.146 180 P CA 1.248 64.138 63.100 -0.348 0.000 0.808 180 P CB 0.482 32.000 31.700 -0.302 0.000 0.779 181 Q N -0.577 119.147 119.800 -0.126 0.000 2.246 181 Q HA 0.084 4.423 4.340 -0.003 0.000 0.202 181 Q C 0.026 175.945 176.000 -0.136 0.000 0.883 181 Q CA 0.488 56.211 55.803 -0.135 0.000 0.952 181 Q CB -0.149 28.516 28.738 -0.123 0.000 1.078 181 Q HN 0.259 nan 8.270 nan 0.000 0.493 182 D N 0.336 120.697 120.400 -0.065 0.000 2.879 182 D HA 0.193 4.831 4.640 -0.003 0.000 0.351 182 D C -1.145 175.214 176.300 0.098 0.000 1.239 182 D CA -0.025 53.998 54.000 0.040 0.000 0.771 182 D CB 0.397 41.225 40.800 0.047 0.000 1.176 182 D HN -0.109 nan 8.370 nan 0.000 0.496 183 T N -0.693 113.907 114.554 0.076 0.000 2.792 183 T HA 0.608 4.957 4.350 -0.003 0.000 0.303 183 T C -1.701 173.001 174.700 0.004 0.000 1.310 183 T CA -0.526 61.629 62.100 0.091 0.000 1.007 183 T CB 0.571 69.481 68.868 0.070 0.000 1.335 183 T HN 0.057 nan 8.240 nan 0.000 0.504 184 W N 1.067 122.398 121.300 0.052 0.000 2.689 184 W HA 0.707 5.365 4.660 -0.003 0.000 0.340 184 W C -0.928 175.622 176.519 0.051 0.000 1.060 184 W CA -0.575 56.796 57.345 0.043 0.000 1.218 184 W CB 1.661 31.098 29.460 -0.039 0.000 1.410 184 W HN 0.373 nan 8.180 nan 0.000 0.528 185 V N 4.006 124.082 119.914 0.270 0.000 2.378 185 V HA 0.540 4.659 4.120 -0.003 0.000 0.288 185 V C -0.215 175.942 176.094 0.106 0.000 1.016 185 V CA -1.175 61.214 62.300 0.147 0.000 0.840 185 V CB 1.099 32.968 31.823 0.077 0.000 0.994 185 V HN 0.492 nan 8.190 nan 0.000 0.431 186 R N 2.630 123.168 120.500 0.064 0.000 2.561 186 R HA 0.690 5.028 4.340 -0.003 0.000 0.297 186 R C -0.878 175.334 176.300 -0.147 0.000 0.969 186 R CA -0.601 55.459 56.100 -0.068 0.000 0.879 186 R CB 2.383 32.655 30.300 -0.047 0.000 1.178 186 R HN 0.615 nan 8.270 nan 0.000 0.445 187 T N 2.882 117.265 114.554 -0.285 0.000 2.797 187 T HA 0.455 4.803 4.350 -0.003 0.000 0.279 187 T C -1.118 173.324 174.700 -0.430 0.000 0.991 187 T CA -0.433 61.532 62.100 -0.224 0.000 0.979 187 T CB 0.603 69.401 68.868 -0.116 0.000 0.943 187 T HN 0.291 nan 8.240 nan 0.000 0.444 188 Y N 1.031 121.271 120.300 -0.100 0.000 2.376 188 Y HA 0.607 5.155 4.550 -0.003 0.000 0.340 188 Y C -0.265 175.543 175.900 -0.155 0.000 0.965 188 Y CA -1.123 56.921 58.100 -0.094 0.000 1.078 188 Y CB 1.643 40.086 38.460 -0.029 0.000 1.193 188 Y HN 0.292 nan 8.280 nan 0.000 0.452 189 V N 3.823 123.699 119.914 -0.064 0.000 2.407 189 V HA 0.273 4.391 4.120 -0.003 0.000 0.291 189 V C -0.474 175.571 176.094 -0.081 0.000 1.018 189 V CA -1.331 60.872 62.300 -0.161 0.000 0.842 189 V CB 1.292 32.903 31.823 -0.354 0.000 0.996 189 V HN 0.950 nan 8.190 nan 0.000 0.426 190 N N 4.122 122.760 118.700 -0.103 0.000 2.727 190 N HA -0.214 4.525 4.740 -0.003 0.000 0.249 190 N C 1.177 176.656 175.510 -0.052 0.000 1.048 190 N CA 1.461 54.441 53.050 -0.117 0.000 0.714 190 N CB -1.076 37.347 38.487 -0.107 0.000 0.959 190 N HN 1.552 nan 8.380 nan 0.000 0.544 191 G N -2.425 106.376 108.800 0.002 0.000 2.179 191 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.260 191 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.260 191 G C 0.138 175.103 174.900 0.108 0.000 0.977 191 G CA 0.836 45.961 45.100 0.041 0.000 0.641 191 G HN 0.561 nan 8.290 nan 0.000 0.533 192 T N 1.057 115.681 114.554 0.116 0.000 2.797 192 T HA 0.564 4.912 4.350 -0.003 0.000 0.279 192 T C 0.016 174.783 174.700 0.113 0.000 0.991 192 T CA -0.501 61.671 62.100 0.120 0.000 0.979 192 T CB 2.240 71.131 68.868 0.038 0.000 0.943 192 T HN 0.658 nan 8.240 nan 0.000 0.444 193 L N 4.125 125.398 121.223 0.083 0.000 2.513 193 L HA 0.236 4.574 4.340 -0.003 0.000 0.272 193 L C 1.044 177.816 176.870 -0.163 0.000 1.187 193 L CA 0.659 55.353 54.840 -0.242 0.000 0.895 193 L CB 0.229 42.166 42.059 -0.202 0.000 1.147 193 L HN 0.509 nan 8.230 nan 0.000 0.483 194 R N 2.780 123.157 120.500 -0.206 0.000 2.412 194 R HA 0.294 4.633 4.340 -0.003 0.000 0.212 194 R C -0.273 176.008 176.300 -0.031 0.000 0.878 194 R CA 0.281 56.348 56.100 -0.054 0.000 1.022 194 R CB 0.243 30.556 30.300 0.021 0.000 1.265 194 R HN 0.696 nan 8.270 nan 0.000 0.620 195 Q N 0.243 119.977 119.800 -0.108 0.000 2.359 195 Q HA 0.440 4.778 4.340 -0.003 0.000 0.274 195 Q C -1.358 174.580 176.000 -0.104 0.000 1.074 195 Q CA -0.445 55.313 55.803 -0.074 0.000 0.810 195 Q CB 3.368 32.081 28.738 -0.043 0.000 1.342 195 Q HN -0.052 nan 8.270 nan 0.000 0.427 196 E N 0.701 120.883 120.200 -0.030 0.000 2.334 196 E HA 0.554 4.902 4.350 -0.003 0.000 0.280 196 E C -1.577 175.117 176.600 0.156 0.000 0.899 196 E CA -0.390 56.057 56.400 0.077 0.000 0.813 196 E CB 1.373 31.125 29.700 0.086 0.000 1.318 196 E HN 0.770 nan 8.360 nan 0.000 0.399 197 G N 2.626 111.531 108.800 0.175 0.000 2.682 197 G HA2 0.279 4.238 3.960 -0.003 0.000 0.300 197 G HA3 0.279 4.238 3.960 -0.003 0.000 0.300 197 G C -1.786 173.137 174.900 0.039 0.000 1.391 197 G CA -0.607 44.559 45.100 0.110 0.000 0.990 197 G HN 0.571 nan 8.290 nan 0.000 0.501 198 H N 0.821 119.628 119.070 -0.438 0.000 2.517 198 H HA 0.294 4.848 4.556 -0.003 0.000 0.317 198 H C 1.800 176.912 175.328 -0.360 0.000 1.080 198 H CA -0.053 55.394 56.048 -1.001 0.000 1.301 198 H CB 1.510 30.428 29.762 -1.407 0.000 1.425 198 H HN 0.541 nan 8.280 nan 0.000 0.471 199 T N 0.270 114.768 114.554 -0.094 0.000 3.025 199 T HA -0.178 4.170 4.350 -0.003 0.000 0.270 199 T C 1.925 176.420 174.700 -0.342 0.000 1.126 199 T CA 0.973 62.981 62.100 -0.154 0.000 1.105 199 T CB -0.263 68.561 68.868 -0.073 0.000 0.884 199 T HN 0.535 nan 8.240 nan 0.000 0.522 200 S N 0.843 116.200 115.700 -0.572 0.000 2.515 200 S HA -0.012 4.456 4.470 -0.003 0.000 0.231 200 S C 1.735 176.085 174.600 -0.417 0.000 0.987 200 S CA 0.014 57.886 58.200 -0.546 0.000 0.936 200 S CB -0.304 62.411 63.200 -0.808 0.000 0.766 200 S HN 0.411 nan 8.310 nan 0.000 0.528 201 Q N 0.588 120.151 119.800 -0.394 0.000 2.280 201 Q HA 0.363 4.702 4.340 -0.003 0.000 0.202 201 Q C 0.025 175.809 176.000 -0.360 0.000 0.903 201 Q CA 0.003 55.636 55.803 -0.283 0.000 0.948 201 Q CB -0.235 28.413 28.738 -0.149 0.000 1.058 201 Q HN 0.645 nan 8.270 nan 0.000 0.493 202 M N 0.414 119.733 119.600 -0.469 0.000 2.239 202 M HA 0.055 4.533 4.480 -0.003 0.000 0.348 202 M C 1.380 177.453 176.300 -0.378 0.000 1.239 202 M CA 0.142 55.122 55.300 -0.534 0.000 1.114 202 M CB 0.681 33.016 32.600 -0.441 0.000 1.641 202 M HN 0.062 nan 8.290 nan 0.000 0.453 203 I N 1.742 122.065 120.570 -0.411 0.000 2.252 203 I HA -0.153 4.016 4.170 -0.003 0.000 0.245 203 I C 0.089 175.773 176.117 -0.721 0.000 1.102 203 I CA 1.087 62.037 61.300 -0.583 0.000 1.385 203 I CB 0.014 37.575 38.000 -0.732 0.000 1.064 203 I HN 0.434 nan 8.210 nan 0.000 0.414 204 F N 0.704 120.577 119.950 -0.127 0.000 2.467 204 F HA 0.296 4.822 4.527 -0.003 0.000 0.336 204 F C 0.771 176.509 175.800 -0.102 0.000 1.123 204 F CA -1.247 56.694 58.000 -0.099 0.000 0.964 204 F CB 1.175 40.125 39.000 -0.084 0.000 1.136 204 F HN -0.161 nan 8.300 nan 0.000 0.447 205 S N 1.232 116.979 115.700 0.078 0.000 2.608 205 S HA 0.233 4.701 4.470 -0.003 0.000 0.261 205 S C 1.025 175.664 174.600 0.065 0.000 1.314 205 S CA -0.745 57.467 58.200 0.020 0.000 0.992 205 S CB 1.147 64.350 63.200 0.006 0.000 0.935 205 S HN 0.420 nan 8.310 nan 0.000 0.564 206 V N 1.881 121.827 119.914 0.052 0.000 2.332 206 V HA -0.174 3.944 4.120 -0.003 0.000 0.248 206 V C 3.002 179.151 176.094 0.092 0.000 1.055 206 V CA 2.352 64.708 62.300 0.093 0.000 1.038 206 V CB -1.844 30.063 31.823 0.140 0.000 0.651 206 V HN 1.018 nan 8.190 nan 0.000 0.450 207 A N -0.346 122.523 122.820 0.081 0.000 1.940 207 A HA -0.255 4.064 4.320 -0.003 0.000 0.219 207 A C 2.169 179.792 177.584 0.065 0.000 1.176 207 A CA 1.968 54.048 52.037 0.071 0.000 0.631 207 A CB -0.441 18.597 19.000 0.063 0.000 0.814 207 A HN 0.657 nan 8.150 nan 0.000 0.446 208 E N -0.418 119.829 120.200 0.077 0.000 2.107 208 E HA -0.089 4.260 4.350 -0.003 0.000 0.191 208 E C 1.874 178.526 176.600 0.087 0.000 0.982 208 E CA 0.981 57.435 56.400 0.091 0.000 0.809 208 E CB -0.249 29.529 29.700 0.129 0.000 0.756 208 E HN 0.700 nan 8.360 nan 0.000 0.459 209 I N 1.122 121.739 120.570 0.079 0.000 2.142 209 I HA -0.286 3.882 4.170 -0.003 0.000 0.240 209 I C 2.363 178.525 176.117 0.074 0.000 1.078 209 I CA 1.085 62.424 61.300 0.065 0.000 1.343 209 I CB -0.229 37.809 38.000 0.064 0.000 1.046 209 I HN 0.106 nan 8.210 nan 0.000 0.405 210 L N -0.222 121.026 121.223 0.043 0.000 2.046 210 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 210 L C 2.765 179.616 176.870 -0.032 0.000 1.077 210 L CA 1.483 56.319 54.840 -0.007 0.000 0.747 210 L CB -0.682 41.371 42.059 -0.010 0.000 0.896 210 L HN 0.267 nan 8.230 nan 0.000 0.432 211 S N -0.742 114.962 115.700 0.007 0.000 2.356 211 S HA -0.273 4.196 4.470 -0.003 0.000 0.223 211 S C 2.095 176.712 174.600 0.029 0.000 1.032 211 S CA 1.350 59.552 58.200 0.004 0.000 1.005 211 S CB -0.418 62.805 63.200 0.038 0.000 0.867 211 S HN 0.456 nan 8.310 nan 0.000 0.449 212 Y N 1.979 122.258 120.300 -0.036 0.000 2.097 212 Y HA -0.135 4.413 4.550 -0.003 0.000 0.282 212 Y C 1.978 177.882 175.900 0.007 0.000 1.152 212 Y CA 1.936 60.033 58.100 -0.005 0.000 1.136 212 Y CB -0.694 37.736 38.460 -0.050 0.000 0.975 212 Y HN 0.318 nan 8.280 nan 0.000 0.498 213 I N 0.047 120.531 120.570 -0.145 0.000 2.194 213 I HA -0.373 3.795 4.170 -0.003 0.000 0.246 213 I C 2.597 178.312 176.117 -0.669 0.000 1.093 213 I CA 1.907 62.933 61.300 -0.458 0.000 1.355 213 I CB -0.747 37.095 38.000 -0.262 0.000 1.046 213 I HN 0.394 nan 8.210 nan 0.000 0.413 214 S N -0.084 115.403 115.700 -0.354 0.000 2.500 214 S HA -0.156 4.312 4.470 -0.003 0.000 0.239 214 S C 1.924 176.423 174.600 -0.169 0.000 0.989 214 S CA 1.301 59.327 58.200 -0.291 0.000 0.951 214 S CB -1.094 61.990 63.200 -0.194 0.000 0.759 214 S HN 0.628 nan 8.310 nan 0.000 0.523 215 T N -1.273 113.210 114.554 -0.119 0.000 3.035 215 T HA 0.098 4.446 4.350 -0.003 0.000 0.268 215 T C 1.092 175.909 174.700 0.194 0.000 1.109 215 T CA 0.715 62.883 62.100 0.114 0.000 1.119 215 T CB -0.679 68.203 68.868 0.023 0.000 0.900 215 T HN 0.783 nan 8.240 nan 0.000 0.503 216 F N -1.286 118.615 119.950 -0.081 0.000 2.938 216 F HA 0.567 5.093 4.527 -0.002 0.000 0.370 216 F C -0.107 175.638 175.800 -0.093 0.000 0.981 216 F CA -1.268 56.688 58.000 -0.072 0.000 1.108 216 F CB 0.657 39.578 39.000 -0.131 0.000 1.086 216 F HN 0.104 nan 8.300 nan 0.000 0.569 217 M N 2.637 121.719 119.600 -0.863 0.000 2.142 217 M HA 0.470 4.948 4.480 -0.003 0.000 0.299 217 M C -1.245 174.800 176.300 -0.426 0.000 0.960 217 M CA -0.291 54.650 55.300 -0.599 0.000 0.920 217 M CB 1.791 33.904 32.600 -0.811 0.000 1.541 217 M HN 0.031 nan 8.290 nan 0.000 0.429 218 T N 5.866 120.256 114.554 -0.273 0.000 2.834 218 T HA 0.343 4.691 4.350 -0.003 0.000 0.298 218 T C -0.113 174.478 174.700 -0.182 0.000 0.966 218 T CA -0.063 61.901 62.100 -0.225 0.000 1.141 218 T CB 0.049 68.813 68.868 -0.174 0.000 0.905 218 T HN 0.571 nan 8.240 nan 0.000 0.535 219 L N 4.166 125.286 121.223 -0.171 0.000 2.276 219 L HA 0.353 4.691 4.340 -0.003 0.000 0.286 219 L C 0.791 177.611 176.870 -0.084 0.000 1.061 219 L CA -0.737 54.028 54.840 -0.125 0.000 0.807 219 L CB 0.811 42.796 42.059 -0.123 0.000 1.177 219 L HN 0.499 nan 8.230 nan 0.000 0.429 220 E N 3.906 124.070 120.200 -0.059 0.000 2.280 220 E HA 0.356 4.705 4.350 -0.003 0.000 0.264 220 E C -2.314 174.272 176.600 -0.023 0.000 1.064 220 E CA -2.118 54.259 56.400 -0.038 0.000 0.900 220 E CB 0.801 30.484 29.700 -0.028 0.000 1.123 220 E HN 0.240 nan 8.360 nan 0.000 0.418 221 P HA 0.038 nan 4.420 nan 0.000 0.265 221 P C 0.188 177.489 177.300 0.001 0.000 1.193 221 P CA 0.511 63.601 63.100 -0.017 0.000 0.765 221 P CB 0.321 32.005 31.700 -0.027 0.000 0.823 222 L N -1.043 120.186 121.223 0.009 0.000 4.937 222 L HA -0.226 4.112 4.340 -0.003 0.000 0.422 222 L C 0.219 177.119 176.870 0.049 0.000 1.059 222 L CA 0.424 55.296 54.840 0.053 0.000 1.111 222 L CB -1.582 40.539 42.059 0.104 0.000 2.033 222 L HN 0.418 nan 8.230 nan 0.000 0.708 223 D N 0.240 120.650 120.400 0.018 0.000 2.357 223 D HA 0.466 5.104 4.640 -0.003 0.000 0.242 223 D C 0.249 176.556 176.300 0.013 0.000 1.153 223 D CA 0.087 54.092 54.000 0.009 0.000 0.918 223 D CB 1.494 42.284 40.800 -0.017 0.000 1.181 223 D HN -0.138 nan 8.370 nan 0.000 0.435 224 V N 1.620 121.544 119.914 0.015 0.000 2.513 224 V HA 0.433 4.552 4.120 -0.003 0.000 0.299 224 V C -0.048 176.049 176.094 0.004 0.000 1.035 224 V CA -0.708 61.605 62.300 0.021 0.000 0.889 224 V CB 2.078 33.925 31.823 0.040 0.000 0.988 224 V HN 0.225 nan 8.190 nan 0.000 0.440 225 V N 5.675 125.595 119.914 0.010 0.000 2.531 225 V HA 0.480 4.599 4.120 -0.003 0.000 0.301 225 V C -0.354 175.757 176.094 0.028 0.000 1.034 225 V CA -0.533 61.767 62.300 0.000 0.000 0.865 225 V CB 1.839 33.663 31.823 0.002 0.000 0.995 225 V HN 0.618 nan 8.190 nan 0.000 0.424 226 L N 3.917 125.143 121.223 0.005 0.000 2.307 226 L HA 0.481 4.820 4.340 -0.003 0.000 0.282 226 L C 1.114 178.025 176.870 0.068 0.000 1.051 226 L CA -0.307 54.560 54.840 0.045 0.000 0.804 226 L CB 1.809 43.885 42.059 0.029 0.000 1.197 226 L HN 0.831 nan 8.230 nan 0.000 0.431 227 T N -1.596 113.034 114.554 0.126 0.000 3.251 227 T HA 0.470 4.819 4.350 -0.003 0.000 0.259 227 T C 0.619 175.457 174.700 0.230 0.000 0.998 227 T CA 0.014 62.205 62.100 0.153 0.000 0.905 227 T CB -0.036 68.920 68.868 0.148 0.000 1.067 227 T HN 1.014 nan 8.240 nan 0.000 0.569 228 G N 0.264 109.211 108.800 0.245 0.000 2.746 228 G HA2 0.101 4.059 3.960 -0.003 0.000 0.685 228 G HA3 0.101 4.059 3.960 -0.003 0.000 0.685 228 G C -0.552 174.541 174.900 0.322 0.000 1.350 228 G CA -0.459 44.835 45.100 0.322 0.000 0.837 228 G HN 0.747 nan 8.290 nan 0.000 0.564 229 T N 1.389 116.060 114.554 0.195 0.000 2.900 229 T HA 0.779 5.128 4.350 -0.003 0.000 0.295 229 T C -2.310 172.170 174.700 -0.367 0.000 1.044 229 T CA -0.827 61.217 62.100 -0.095 0.000 0.995 229 T CB 1.880 70.741 68.868 -0.013 0.000 1.072 229 T HN 0.502 nan 8.240 nan 0.000 0.473 230 P HA 0.270 nan 4.420 nan 0.000 0.286 230 P C -0.270 176.910 177.300 -0.199 0.000 1.293 230 P CA -0.487 62.258 63.100 -0.592 0.000 0.770 230 P CB 0.414 31.792 31.700 -0.538 0.000 1.206 231 E N -0.827 119.313 120.200 -0.101 0.000 2.391 231 E HA 0.372 4.720 4.350 -0.003 0.000 0.255 231 E C 0.673 177.252 176.600 -0.036 0.000 1.187 231 E CA 0.354 56.728 56.400 -0.043 0.000 0.941 231 E CB -0.131 29.562 29.700 -0.010 0.000 1.010 231 E HN 0.755 nan 8.360 nan 0.000 0.458 232 G N -0.018 108.770 108.800 -0.020 0.000 2.168 232 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.197 232 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.197 232 G C 0.085 174.987 174.900 0.003 0.000 0.997 232 G CA -0.172 44.935 45.100 0.013 0.000 0.658 232 G HN 0.360 nan 8.290 nan 0.000 0.513 233 V N 1.407 121.270 119.914 -0.085 0.000 2.458 233 V HA 0.486 4.605 4.120 -0.003 0.000 0.287 233 V C 1.259 177.165 176.094 -0.313 0.000 1.009 233 V CA 1.237 63.390 62.300 -0.244 0.000 1.091 233 V CB 0.716 32.433 31.823 -0.175 0.000 0.960 233 V HN 0.836 nan 8.190 nan 0.000 0.476 234 G N 3.438 111.734 108.800 -0.841 0.000 2.816 234 G HA2 0.744 4.703 3.960 -0.003 0.000 0.288 234 G HA3 0.744 4.703 3.960 -0.003 0.000 0.288 234 G C -0.577 173.853 174.900 -0.784 0.000 1.334 234 G CA -0.380 44.399 45.100 -0.534 0.000 0.978 234 G HN 0.989 nan 8.290 nan 0.000 0.493 235 A N -0.647 121.846 122.820 -0.546 0.000 2.354 235 A HA 0.697 5.015 4.320 -0.003 0.000 0.269 235 A C -0.065 177.417 177.584 -0.170 0.000 1.109 235 A CA -0.202 51.433 52.037 -0.669 0.000 0.800 235 A CB 0.297 19.041 19.000 -0.426 0.000 1.045 235 A HN 0.558 nan 8.150 nan 0.000 0.489 236 L N 1.472 122.625 121.223 -0.117 0.000 2.358 236 L HA 0.694 5.033 4.340 -0.003 0.000 0.268 236 L C 0.555 177.514 176.870 0.149 0.000 1.032 236 L CA -0.562 54.327 54.840 0.082 0.000 0.805 236 L CB 1.499 43.598 42.059 0.067 0.000 1.253 236 L HN 0.823 nan 8.230 nan 0.000 0.452 237 R N 0.683 121.265 120.500 0.136 0.000 2.740 237 R HA 0.406 4.745 4.340 -0.003 0.000 0.273 237 R C -2.673 173.690 176.300 0.104 0.000 0.998 237 R CA -1.916 54.243 56.100 0.099 0.000 0.900 237 R CB 2.025 32.324 30.300 -0.002 0.000 1.223 237 R HN 0.246 nan 8.270 nan 0.000 0.466 238 P HA -0.034 nan 4.420 nan 0.000 0.264 238 P C 0.492 177.799 177.300 0.013 0.000 1.183 238 P CA 1.326 64.460 63.100 0.056 0.000 0.763 238 P CB 0.559 32.245 31.700 -0.023 0.000 0.807 239 G N 1.894 110.704 108.800 0.016 0.000 2.217 239 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.246 239 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.246 239 G C 0.023 174.886 174.900 -0.061 0.000 0.990 239 G CA -0.283 44.802 45.100 -0.026 0.000 0.627 239 G HN 0.500 nan 8.290 nan 0.000 0.522 240 D N 0.996 121.373 120.400 -0.039 0.000 2.455 240 D HA 0.362 5.001 4.640 -0.003 0.000 0.241 240 D C 0.972 177.206 176.300 -0.110 0.000 1.138 240 D CA 0.394 54.348 54.000 -0.076 0.000 0.877 240 D CB 0.411 41.187 40.800 -0.040 0.000 1.187 240 D HN 0.398 nan 8.370 nan 0.000 0.451 241 R N 2.234 122.604 120.500 -0.217 0.000 2.295 241 R HA 0.463 4.801 4.340 -0.003 0.000 0.324 241 R C -0.672 175.558 176.300 -0.117 0.000 0.968 241 R CA -0.832 55.068 56.100 -0.332 0.000 0.837 241 R CB 0.923 30.640 30.300 -0.971 0.000 1.133 241 R HN 0.188 nan 8.270 nan 0.000 0.450 242 L N 1.926 123.234 121.223 0.142 0.000 2.346 242 L HA 0.416 4.755 4.340 -0.003 0.000 0.276 242 L C -0.243 176.804 176.870 0.295 0.000 1.006 242 L CA -0.221 54.699 54.840 0.133 0.000 0.817 242 L CB 1.871 43.951 42.059 0.035 0.000 1.272 242 L HN 0.564 nan 8.230 nan 0.000 0.421 243 E N 2.139 122.445 120.200 0.176 0.000 2.265 243 E HA 0.555 4.904 4.350 -0.003 0.000 0.262 243 E C -1.820 174.794 176.600 0.024 0.000 0.889 243 E CA -0.524 55.905 56.400 0.048 0.000 0.789 243 E CB 1.884 31.673 29.700 0.148 0.000 1.221 243 E HN 0.335 nan 8.360 nan 0.000 0.414 244 V N 3.220 123.071 119.914 -0.105 0.000 2.334 244 V HA 0.612 4.730 4.120 -0.003 0.000 0.281 244 V C -0.109 175.940 176.094 -0.075 0.000 1.016 244 V CA -0.625 61.649 62.300 -0.044 0.000 0.832 244 V CB 1.123 32.922 31.823 -0.040 0.000 0.999 244 V HN 0.737 nan 8.190 nan 0.000 0.439 245 A N 5.088 127.924 122.820 0.028 0.000 2.276 245 A HA 0.833 5.151 4.320 -0.003 0.000 0.316 245 A C -0.660 176.966 177.584 0.069 0.000 1.229 245 A CA -0.489 51.560 52.037 0.021 0.000 0.851 245 A CB 1.281 20.331 19.000 0.084 0.000 1.165 245 A HN 0.650 nan 8.150 nan 0.000 0.513 246 V N 3.428 123.378 119.914 0.060 0.000 2.407 246 V HA 0.208 4.326 4.120 -0.003 0.000 0.291 246 V C 0.143 176.306 176.094 0.115 0.000 1.018 246 V CA -0.602 61.760 62.300 0.103 0.000 0.842 246 V CB 1.387 33.266 31.823 0.093 0.000 0.996 246 V HN 1.032 nan 8.190 nan 0.000 0.426 247 E N 2.935 123.222 120.200 0.146 0.000 2.465 247 E HA 0.303 4.652 4.350 -0.003 0.000 0.260 247 E C 1.314 177.987 176.600 0.122 0.000 0.980 247 E CA 1.084 57.566 56.400 0.135 0.000 0.927 247 E CB 0.583 30.386 29.700 0.172 0.000 0.934 247 E HN 1.074 nan 8.360 nan 0.000 0.459 248 G N 1.762 110.632 108.800 0.116 0.000 2.212 248 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.266 248 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.266 248 G C 0.761 175.751 174.900 0.151 0.000 0.978 248 G CA 0.471 45.640 45.100 0.115 0.000 0.632 248 G HN 0.422 nan 8.290 nan 0.000 0.537 249 V N -0.535 119.480 119.914 0.168 0.000 2.939 249 V HA 0.743 4.862 4.120 -0.003 0.000 0.228 249 V C 1.559 177.829 176.094 0.294 0.000 1.162 249 V CA 1.876 64.312 62.300 0.227 0.000 1.222 249 V CB 0.303 32.240 31.823 0.190 0.000 1.053 249 V HN 1.839 nan 8.190 nan 0.000 0.504 250 G N -0.650 108.249 108.800 0.165 0.000 2.343 250 G HA2 0.372 4.331 3.960 -0.003 0.000 0.289 250 G HA3 0.372 4.331 3.960 -0.003 0.000 0.289 250 G C -1.270 173.578 174.900 -0.087 0.000 1.295 250 G CA -0.032 45.127 45.100 0.098 0.000 0.869 250 G HN 0.055 nan 8.290 nan 0.000 0.522 251 T N 0.745 115.154 114.554 -0.241 0.000 2.812 251 T HA 0.536 4.885 4.350 -0.003 0.000 0.282 251 T C -0.689 173.639 174.700 -0.620 0.000 0.990 251 T CA -0.315 61.531 62.100 -0.424 0.000 0.960 251 T CB 1.562 70.100 68.868 -0.549 0.000 0.948 251 T HN 0.811 nan 8.240 nan 0.000 0.438 252 L N 4.474 125.395 121.223 -0.504 0.000 2.265 252 L HA 0.641 4.980 4.340 -0.003 0.000 0.288 252 L C -1.516 175.071 176.870 -0.473 0.000 1.058 252 L CA -0.354 54.255 54.840 -0.386 0.000 0.809 252 L CB -0.288 41.657 42.059 -0.189 0.000 1.179 252 L HN 0.482 nan 8.230 nan 0.000 0.429 253 F N 3.931 123.777 119.950 -0.174 0.000 2.427 253 F HA 0.713 5.239 4.527 -0.003 0.000 0.346 253 F C 0.645 176.415 175.800 -0.049 0.000 1.120 253 F CA -0.274 57.615 58.000 -0.185 0.000 1.033 253 F CB 2.005 40.706 39.000 -0.499 0.000 1.126 253 F HN 0.572 nan 8.300 nan 0.000 0.462 254 T N 3.716 118.447 114.554 0.295 0.000 2.762 254 T HA 0.835 5.183 4.350 -0.003 0.000 0.301 254 T C -1.902 172.994 174.700 0.325 0.000 1.299 254 T CA -0.593 61.653 62.100 0.242 0.000 1.005 254 T CB 1.228 70.175 68.868 0.131 0.000 1.377 254 T HN 0.576 nan 8.240 nan 0.000 0.504 255 L N -0.121 121.231 121.223 0.214 0.000 2.622 255 L HA 0.772 5.111 4.340 -0.003 0.000 0.258 255 L C -1.599 175.330 176.870 0.098 0.000 0.996 255 L CA -1.080 53.855 54.840 0.158 0.000 0.858 255 L CB 0.980 43.151 42.059 0.185 0.000 1.449 255 L HN 0.432 nan 8.230 nan 0.000 0.411 256 I N 1.626 122.236 120.570 0.066 0.000 2.365 256 I HA 0.637 4.805 4.170 -0.003 0.000 0.291 256 I C 1.104 177.270 176.117 0.082 0.000 1.004 256 I CA 0.066 61.410 61.300 0.073 0.000 1.311 256 I CB 0.698 38.747 38.000 0.081 0.000 1.401 256 I HN 0.938 nan 8.210 nan 0.000 0.491 257 G N 7.009 115.868 108.800 0.097 0.000 2.543 257 G HA2 0.527 4.486 3.960 -0.003 0.000 0.290 257 G HA3 0.527 4.486 3.960 -0.003 0.000 0.290 257 G C -2.726 172.234 174.900 0.099 0.000 1.310 257 G CA -1.097 44.056 45.100 0.089 0.000 1.025 257 G HN 0.344 nan 8.290 nan 0.000 0.502 258 P HA 0.112 nan 4.420 nan 0.000 0.269 258 P C -0.105 177.246 177.300 0.084 0.000 1.215 258 P CA -0.237 62.895 63.100 0.053 0.000 0.780 258 P CB 0.567 32.288 31.700 0.034 0.000 0.898 259 K N 2.788 123.212 120.400 0.040 0.000 2.401 259 K HA 0.053 4.372 4.320 -0.003 0.000 0.278 259 K C 0.070 176.723 176.600 0.088 0.000 1.018 259 K CA 0.199 56.525 56.287 0.065 0.000 0.981 259 K CB 0.331 32.779 32.500 -0.086 0.000 0.933 259 K HN 0.462 nan 8.250 nan 0.000 0.477 260 E N 2.440 122.724 120.200 0.141 0.000 2.349 260 E HA 0.043 4.392 4.350 -0.003 0.000 0.262 260 E C -0.016 176.650 176.600 0.110 0.000 1.088 260 E CA -0.355 56.110 56.400 0.109 0.000 0.899 260 E CB 0.979 30.755 29.700 0.126 0.000 1.044 260 E HN 0.597 nan 8.360 nan 0.000 0.420 261 E N 1.082 121.255 120.200 -0.045 0.000 2.390 261 E HA 0.463 4.812 4.350 -0.003 0.000 0.249 261 E C -0.674 175.487 176.600 -0.733 0.000 0.981 261 E CA -1.145 55.094 56.400 -0.268 0.000 0.860 261 E CB 0.510 30.102 29.700 -0.180 0.000 1.278 261 E HN 0.090 nan 8.360 nan 0.000 0.416 262 R N 1.729 121.517 120.500 -1.186 0.000 2.474 262 R HA -0.049 4.290 4.340 -0.003 0.000 0.290 262 R C -1.511 174.437 176.300 -0.588 0.000 0.918 262 R CA -0.297 55.119 56.100 -1.140 0.000 1.130 262 R CB -0.505 29.393 30.300 -0.670 0.000 0.881 262 R HN 0.484 nan 8.270 nan 0.000 0.416 263 P HA -0.170 nan 4.420 nan 0.000 0.217 263 P C -0.469 176.770 177.300 -0.101 0.000 1.151 263 P CA 1.549 64.435 63.100 -0.356 0.000 0.849 263 P CB -0.050 31.267 31.700 -0.639 0.000 0.787 264 W N 0.000 121.257 121.300 -0.071 0.000 2.388 264 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 264 W CA 0.000 57.315 57.345 -0.049 0.000 1.226 264 W CB 0.000 29.447 29.460 -0.021 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535