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 2c64_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKCDVVVVGG GISGMAAAKL LHDSGLNVVV LEARDRVGGR TYTLRNQKVK DATA SEQUENCE YVDLGGSYVG PTQNRILRLA KELGLETYKV NEVERLIHHV KGKSYPFRGP DATA SEQUENCE FPPVWNPITY LDHNNFWRTM DDMGREIPSD APWKAPLAEE WDNMTMKELL DATA SEQUENCE DKLCWTESAK QLATLFVNLC VTAETHEVSA LWFLWYVKQC GGTTRIISTT DATA SEQUENCE NGGQERKFVG GSGQVSERIM DLLGDRVKLE RPVIYIDQTR ENVLVETLNH DATA SEQUENCE EMYEAKYVIS AIPPTLGMKI HFNPPLPMMR NQMITRVPLG SVIKCIVYYK DATA SEQUENCE EPFWRKKDYC GTMIIDGEEA PVAYTLDDTK PEGNYAAIMG FILAHKARKL DATA SEQUENCE ARLTKEERLK KLCELYAKVL GSLEALEPVH YEEKNWCEEQ YSGGCYTTYF DATA SEQUENCE PPGILTQYGR VLRQPVDRIY FAGTETATHW SGYMEGAVEA GERAAREILH DATA SEQUENCE AMGKIPEDEI WQSEPESVDV PAQPITTTFL ERHLPSVPGL LRLIGLTTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.503 175.510 -0.011 0.000 1.280 3 N CA 0.000 52.959 53.050 -0.152 0.000 0.885 3 N CB 0.000 38.418 38.487 -0.116 0.000 1.341 4 K N 0.644 121.059 120.400 0.026 0.000 2.270 4 K HA 0.688 5.008 4.320 0.000 0.000 0.255 4 K C -0.681 175.960 176.600 0.068 0.000 0.936 4 K CA -0.729 55.587 56.287 0.047 0.000 0.809 4 K CB 2.363 34.877 32.500 0.022 0.000 1.131 4 K HN 0.498 nan 8.250 nan 0.000 0.427 5 C N -1.398 117.949 119.300 0.078 0.000 3.293 5 C HA 0.414 4.874 4.460 0.000 0.000 0.362 5 C C 0.576 175.608 174.990 0.070 0.000 1.539 5 C CA -0.757 58.307 59.018 0.077 0.000 1.201 5 C CB 0.867 28.665 27.740 0.096 0.000 1.770 5 C HN 0.814 nan 8.230 nan 0.000 0.440 6 D N 0.351 120.795 120.400 0.073 0.000 2.144 6 D HA 0.113 4.753 4.640 0.000 0.000 0.207 6 D C 0.334 176.708 176.300 0.123 0.000 0.970 6 D CA 1.678 55.732 54.000 0.090 0.000 0.853 6 D CB 0.157 41.005 40.800 0.081 0.000 1.007 6 D HN 0.469 nan 8.370 nan 0.000 0.469 7 V N 1.804 121.777 119.914 0.098 0.000 2.483 7 V HA 0.237 4.357 4.120 0.000 0.000 0.297 7 V C -0.046 176.083 176.094 0.057 0.000 1.027 7 V CA -0.807 61.551 62.300 0.097 0.000 0.855 7 V CB 2.570 34.433 31.823 0.067 0.000 0.995 7 V HN -0.216 nan 8.190 nan 0.000 0.424 8 V N 5.601 125.545 119.914 0.050 0.000 2.461 8 V HA 0.317 4.437 4.120 0.000 0.000 0.275 8 V C 0.066 176.154 176.094 -0.010 0.000 1.047 8 V CA -0.349 61.949 62.300 -0.002 0.000 0.955 8 V CB 1.739 33.550 31.823 -0.019 0.000 0.988 8 V HN 0.633 nan 8.190 nan 0.000 0.471 9 V N 6.407 126.301 119.914 -0.034 0.000 2.333 9 V HA 0.258 4.378 4.120 0.000 0.000 0.274 9 V C 0.093 176.161 176.094 -0.042 0.000 1.028 9 V CA -0.569 61.716 62.300 -0.026 0.000 0.851 9 V CB 1.539 33.349 31.823 -0.022 0.000 1.000 9 V HN 0.620 nan 8.190 nan 0.000 0.456 10 V N 4.874 124.775 119.914 -0.021 0.000 2.427 10 V HA 0.702 4.822 4.120 0.000 0.000 0.268 10 V C 0.850 176.947 176.094 0.004 0.000 1.046 10 V CA 0.624 62.912 62.300 -0.019 0.000 0.970 10 V CB 0.219 32.047 31.823 0.010 0.000 1.001 10 V HN 1.266 nan 8.190 nan 0.000 0.476 11 G N 3.702 112.490 108.800 -0.019 0.000 3.067 11 G HA2 0.209 4.169 3.960 0.000 0.000 0.686 11 G HA3 0.209 4.169 3.960 0.000 0.000 0.686 11 G C -0.017 174.883 174.900 -0.001 0.000 1.119 11 G CA -0.551 44.549 45.100 -0.000 0.000 0.790 11 G HN 1.304 nan 8.290 nan 0.000 0.605 12 G N 0.935 109.732 108.800 -0.005 0.000 4.873 12 G HA2 0.733 4.693 3.960 0.000 0.000 0.314 12 G HA3 0.733 4.693 3.960 0.000 0.000 0.314 12 G C 0.695 175.609 174.900 0.024 0.000 1.426 12 G CA 0.859 45.959 45.100 -0.000 0.000 1.136 12 G HN 1.311 nan 8.290 nan 0.000 0.589 13 G N -0.199 108.627 108.800 0.043 0.000 2.568 13 G HA2 0.414 4.374 3.960 0.000 0.000 0.293 13 G HA3 0.414 4.374 3.960 0.000 0.000 0.293 13 G C 1.189 176.117 174.900 0.047 0.000 1.347 13 G CA -0.862 44.274 45.100 0.060 0.000 1.039 13 G HN 0.174 nan 8.290 nan 0.000 0.523 14 I N -0.355 120.246 120.570 0.051 0.000 2.248 14 I HA -0.235 3.935 4.170 0.000 0.000 0.248 14 I C 2.960 179.100 176.117 0.039 0.000 1.107 14 I CA 1.724 63.047 61.300 0.038 0.000 1.373 14 I CB -0.057 37.970 38.000 0.045 0.000 1.055 14 I HN 0.476 nan 8.210 nan 0.000 0.418 15 S N 0.555 116.289 115.700 0.058 0.000 2.345 15 S HA -0.095 4.375 4.470 0.000 0.000 0.219 15 S C 2.128 176.754 174.600 0.043 0.000 1.031 15 S CA 1.465 59.703 58.200 0.062 0.000 0.984 15 S CB -0.588 62.668 63.200 0.093 0.000 0.874 15 S HN 0.547 nan 8.310 nan 0.000 0.451 16 G N 1.779 110.605 108.800 0.042 0.000 2.469 16 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 16 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 16 G C 1.456 176.358 174.900 0.004 0.000 1.150 16 G CA 1.184 46.297 45.100 0.023 0.000 0.763 16 G HN 0.405 nan 8.290 nan 0.000 0.561 17 M N 1.016 120.617 119.600 0.002 0.000 2.156 17 M HA 0.154 4.634 4.480 0.000 0.000 0.264 17 M C 3.030 179.320 176.300 -0.017 0.000 1.067 17 M CA 1.105 56.396 55.300 -0.015 0.000 1.131 17 M CB -1.340 31.249 32.600 -0.019 0.000 1.368 17 M HN 0.304 nan 8.290 nan 0.000 0.416 18 A N 0.114 122.930 122.820 -0.006 0.000 2.019 18 A HA 0.023 4.343 4.320 0.000 0.000 0.219 18 A C 2.395 179.974 177.584 -0.008 0.000 1.164 18 A CA 1.967 54.000 52.037 -0.006 0.000 0.644 18 A CB -0.737 18.266 19.000 0.004 0.000 0.805 18 A HN 0.472 nan 8.150 nan 0.000 0.449 19 A N -0.177 122.638 122.820 -0.007 0.000 1.855 19 A HA 0.289 4.609 4.320 0.000 0.000 0.213 19 A C 2.531 180.107 177.584 -0.014 0.000 1.195 19 A CA 1.734 53.762 52.037 -0.015 0.000 0.610 19 A CB -1.146 17.848 19.000 -0.011 0.000 0.837 19 A HN 1.004 nan 8.150 nan 0.000 0.444 20 A N 0.039 122.853 122.820 -0.011 0.000 1.865 20 A HA -0.234 4.086 4.320 0.000 0.000 0.217 20 A C 2.164 179.756 177.584 0.012 0.000 1.191 20 A CA 2.228 54.262 52.037 -0.005 0.000 0.623 20 A CB -0.600 18.384 19.000 -0.026 0.000 0.826 20 A HN 0.546 nan 8.150 nan 0.000 0.444 21 K N -0.573 119.822 120.400 -0.007 0.000 2.020 21 K HA -0.162 4.158 4.320 0.000 0.000 0.212 21 K C 2.032 178.664 176.600 0.054 0.000 1.050 21 K CA 1.777 58.070 56.287 0.011 0.000 0.929 21 K CB -0.372 32.121 32.500 -0.012 0.000 0.714 21 K HN 0.459 nan 8.250 nan 0.000 0.443 22 L N 1.126 122.361 121.223 0.021 0.000 2.079 22 L HA -0.194 4.146 4.340 0.000 0.000 0.210 22 L C 2.184 179.062 176.870 0.014 0.000 1.081 22 L CA 1.090 55.935 54.840 0.010 0.000 0.752 22 L CB -0.069 41.980 42.059 -0.016 0.000 0.896 22 L HN 0.274 nan 8.230 nan 0.000 0.433 23 L N -1.423 119.813 121.223 0.021 0.000 2.044 23 L HA -0.232 4.108 4.340 0.000 0.000 0.205 23 L C 2.540 179.439 176.870 0.048 0.000 1.075 23 L CA 1.343 56.191 54.840 0.013 0.000 0.747 23 L CB -0.670 41.392 42.059 0.005 0.000 0.903 23 L HN 0.364 nan 8.230 nan 0.000 0.435 24 H N 0.295 119.352 119.070 -0.020 0.000 2.352 24 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 24 H C 1.634 176.954 175.328 -0.014 0.000 1.097 24 H CA 2.033 58.072 56.048 -0.014 0.000 1.311 24 H CB 0.075 29.829 29.762 -0.012 0.000 1.377 24 H HN 0.216 nan 8.280 nan 0.000 0.504 25 D N -0.671 119.776 120.400 0.077 0.000 2.351 25 D HA -0.074 4.566 4.640 0.000 0.000 0.216 25 D C 1.335 177.607 176.300 -0.046 0.000 0.968 25 D CA 1.047 55.049 54.000 0.004 0.000 0.899 25 D CB -0.069 40.754 40.800 0.039 0.000 0.907 25 D HN 0.318 nan 8.370 nan 0.000 0.514 26 S N -1.219 114.453 115.700 -0.046 0.000 2.577 26 S HA 0.333 4.803 4.470 0.000 0.000 0.219 26 S C 1.546 176.105 174.600 -0.068 0.000 0.962 26 S CA 0.303 58.473 58.200 -0.049 0.000 0.921 26 S CB 0.898 64.075 63.200 -0.038 0.000 0.789 26 S HN 0.383 nan 8.310 nan 0.000 0.497 27 G N 1.406 110.137 108.800 -0.115 0.000 2.159 27 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 27 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 27 G C -0.006 174.846 174.900 -0.081 0.000 0.977 27 G CA -0.050 44.976 45.100 -0.123 0.000 0.652 27 G HN 0.447 nan 8.290 nan 0.000 0.531 28 L N 0.427 121.620 121.223 -0.051 0.000 2.439 28 L HA 0.440 4.780 4.340 0.000 0.000 0.261 28 L C 0.274 177.155 176.870 0.017 0.000 1.153 28 L CA -1.020 53.815 54.840 -0.009 0.000 0.808 28 L CB 0.554 42.615 42.059 0.003 0.000 1.126 28 L HN -0.010 nan 8.230 nan 0.000 0.460 29 N N 1.703 120.426 118.700 0.038 0.000 2.420 29 N HA 0.300 5.040 4.740 0.000 0.000 0.249 29 N C -0.766 174.788 175.510 0.074 0.000 1.033 29 N CA -0.193 52.895 53.050 0.063 0.000 0.944 29 N CB 1.462 39.982 38.487 0.055 0.000 1.113 29 N HN 0.358 nan 8.380 nan 0.000 0.502 30 V N 0.202 120.169 119.914 0.088 0.000 2.667 30 V HA 0.712 4.832 4.120 0.000 0.000 0.308 30 V C -0.047 176.073 176.094 0.045 0.000 1.048 30 V CA -0.711 61.625 62.300 0.061 0.000 0.928 30 V CB 1.865 33.719 31.823 0.052 0.000 1.004 30 V HN 0.150 nan 8.190 nan 0.000 0.444 31 V N 4.161 124.084 119.914 0.014 0.000 2.540 31 V HA 0.488 4.608 4.120 0.000 0.000 0.302 31 V C -0.179 175.863 176.094 -0.087 0.000 1.035 31 V CA -0.535 61.745 62.300 -0.034 0.000 0.873 31 V CB 1.935 33.733 31.823 -0.041 0.000 0.992 31 V HN 0.835 nan 8.190 nan 0.000 0.428 32 V N 6.342 126.201 119.914 -0.093 0.000 2.364 32 V HA 0.404 4.524 4.120 0.000 0.000 0.272 32 V C -0.067 175.937 176.094 -0.150 0.000 1.036 32 V CA -0.424 61.816 62.300 -0.100 0.000 0.880 32 V CB 1.276 33.058 31.823 -0.068 0.000 0.991 32 V HN 0.616 nan 8.190 nan 0.000 0.460 33 L N 4.474 125.589 121.223 -0.181 0.000 2.270 33 L HA 0.526 4.866 4.340 0.000 0.000 0.286 33 L C 0.036 176.825 176.870 -0.137 0.000 1.059 33 L CA -0.310 54.405 54.840 -0.209 0.000 0.839 33 L CB 1.032 42.923 42.059 -0.281 0.000 1.221 33 L HN 0.600 nan 8.230 nan 0.000 0.431 34 E N 2.255 122.382 120.200 -0.121 0.000 2.156 34 E HA 0.430 4.780 4.350 0.000 0.000 0.279 34 E C 0.437 176.937 176.600 -0.167 0.000 0.965 34 E CA -0.256 56.075 56.400 -0.114 0.000 0.789 34 E CB 2.030 31.683 29.700 -0.077 0.000 1.098 34 E HN 0.543 nan 8.360 nan 0.000 0.397 35 A N 5.641 128.304 122.820 -0.263 0.000 2.014 35 A HA 0.046 4.366 4.320 0.000 0.000 0.218 35 A C 1.059 178.401 177.584 -0.404 0.000 1.163 35 A CA 0.754 52.513 52.037 -0.463 0.000 0.652 35 A CB -0.034 18.373 19.000 -0.988 0.000 0.808 35 A HN 0.558 nan 8.150 nan 0.000 0.449 36 R N 0.023 120.361 120.500 -0.270 0.000 2.553 36 R HA 0.244 4.584 4.340 0.000 0.000 0.263 36 R C -0.049 176.203 176.300 -0.080 0.000 1.066 36 R CA 0.097 56.112 56.100 -0.141 0.000 1.135 36 R CB 0.296 30.555 30.300 -0.069 0.000 1.148 36 R HN 0.399 nan 8.270 nan 0.000 0.558 37 D N 0.563 120.935 120.400 -0.046 0.000 2.323 37 D HA -0.035 4.605 4.640 0.000 0.000 0.239 37 D C -0.213 176.083 176.300 -0.006 0.000 1.129 37 D CA 0.054 54.040 54.000 -0.024 0.000 0.865 37 D CB -0.044 40.748 40.800 -0.013 0.000 0.913 37 D HN 0.431 nan 8.370 nan 0.000 0.517 38 R N -1.449 119.048 120.500 -0.005 0.000 2.710 38 R HA 0.569 4.909 4.340 0.000 0.000 0.270 38 R C -0.806 175.512 176.300 0.030 0.000 1.021 38 R CA -1.124 54.993 56.100 0.028 0.000 0.889 38 R CB 1.138 31.477 30.300 0.065 0.000 1.243 38 R HN -0.095 nan 8.270 nan 0.000 0.464 39 V N -1.147 118.794 119.914 0.045 0.000 3.109 39 V HA 0.884 5.004 4.120 0.000 0.000 0.317 39 V C 0.942 177.091 176.094 0.092 0.000 1.074 39 V CA 0.438 62.765 62.300 0.046 0.000 1.033 39 V CB 0.826 32.661 31.823 0.020 0.000 1.111 39 V HN 1.211 nan 8.190 nan 0.000 0.458 40 G N -0.590 108.264 108.800 0.090 0.000 2.339 40 G HA2 0.092 4.052 3.960 0.000 0.000 0.209 40 G HA3 0.092 4.052 3.960 0.000 0.000 0.209 40 G C 1.663 176.657 174.900 0.157 0.000 1.015 40 G CA 0.831 46.009 45.100 0.129 0.000 0.635 40 G HN 2.588 nan 8.290 nan 0.000 0.499 41 G N 0.638 109.542 108.800 0.172 0.000 2.686 41 G HA2 -0.439 3.521 3.960 0.000 0.000 0.329 41 G HA3 -0.439 3.521 3.960 0.000 0.000 0.329 41 G C 1.038 176.114 174.900 0.292 0.000 1.187 41 G CA 1.668 46.890 45.100 0.203 0.000 0.965 41 G HN 1.198 nan 8.290 nan 0.000 0.549 42 R N 1.805 122.377 120.500 0.120 0.000 2.313 42 R HA 0.229 4.569 4.340 0.000 0.000 0.199 42 R C 1.026 177.213 176.300 -0.189 0.000 0.958 42 R CA 0.968 56.949 56.100 -0.198 0.000 1.047 42 R CB -0.011 30.146 30.300 -0.238 0.000 0.955 42 R HN 0.695 nan 8.270 nan 0.000 0.481 43 T N -2.308 112.300 114.554 0.090 0.000 2.867 43 T HA 0.356 4.707 4.350 0.000 0.000 0.282 43 T C -0.848 174.089 174.700 0.396 0.000 1.000 43 T CA -0.600 61.607 62.100 0.178 0.000 1.042 43 T CB 1.595 70.536 68.868 0.122 0.000 0.973 43 T HN 0.152 nan 8.240 nan 0.000 0.465 44 Y N 1.032 121.485 120.300 0.254 0.000 2.252 44 Y HA 0.323 4.873 4.550 0.000 0.000 0.321 44 Y C -1.070 174.952 175.900 0.204 0.000 1.208 44 Y CA -0.813 57.440 58.100 0.256 0.000 1.258 44 Y CB 0.705 39.388 38.460 0.371 0.000 1.235 44 Y HN 0.885 nan 8.280 nan 0.000 0.408 45 T N 7.227 121.618 114.554 -0.271 0.000 2.723 45 T HA 0.362 4.712 4.350 0.000 0.000 0.297 45 T C -0.278 174.100 174.700 -0.537 0.000 0.925 45 T CA -0.235 61.696 62.100 -0.281 0.000 1.030 45 T CB 0.437 69.263 68.868 -0.070 0.000 0.905 45 T HN 0.589 nan 8.240 nan 0.000 0.502 46 L N 4.424 125.335 121.223 -0.519 0.000 2.371 46 L HA 0.552 4.892 4.340 0.000 0.000 0.272 46 L C -0.037 176.773 176.870 -0.099 0.000 1.124 46 L CA -0.032 54.611 54.840 -0.328 0.000 0.816 46 L CB 0.482 42.430 42.059 -0.185 0.000 1.129 46 L HN 0.469 nan 8.230 nan 0.000 0.448 47 R N 3.458 123.927 120.500 -0.052 0.000 2.480 47 R HA 0.610 4.950 4.340 0.000 0.000 0.306 47 R C -1.159 175.130 176.300 -0.018 0.000 0.958 47 R CA -0.565 55.526 56.100 -0.013 0.000 0.861 47 R CB 1.327 31.627 30.300 0.000 0.000 1.171 47 R HN 0.901 nan 8.270 nan 0.000 0.445 48 N N -0.748 117.927 118.700 -0.042 0.000 3.116 48 N HA 0.063 4.803 4.740 0.000 0.000 0.244 48 N C -0.123 175.343 175.510 -0.073 0.000 1.485 48 N CA -0.854 52.169 53.050 -0.045 0.000 0.884 48 N CB 0.571 39.035 38.487 -0.037 0.000 1.415 48 N HN 0.144 nan 8.380 nan 0.000 0.524 49 Q N -0.215 119.545 119.800 -0.066 0.000 2.124 49 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 49 Q C 0.762 176.737 176.000 -0.041 0.000 0.977 49 Q CA 1.400 57.179 55.803 -0.041 0.000 0.850 49 Q CB -0.091 28.623 28.738 -0.040 0.000 0.901 49 Q HN 0.527 nan 8.270 nan 0.000 0.429 50 K N 0.026 120.311 120.400 -0.192 0.000 2.097 50 K HA -0.069 4.251 4.320 0.000 0.000 0.205 50 K C 1.993 178.465 176.600 -0.213 0.000 1.050 50 K CA 1.342 57.424 56.287 -0.341 0.000 0.938 50 K CB -0.049 31.864 32.500 -0.977 0.000 0.718 50 K HN 0.290 nan 8.250 nan 0.000 0.442 51 V N -2.480 117.269 119.914 -0.274 0.000 3.645 51 V HA 0.199 4.319 4.120 0.000 0.000 0.275 51 V C 1.446 177.162 176.094 -0.629 0.000 1.356 51 V CA 0.788 62.866 62.300 -0.370 0.000 1.051 51 V CB 0.160 31.808 31.823 -0.292 0.000 0.828 51 V HN 0.315 nan 8.190 nan 0.000 0.441 52 K N 0.869 120.975 120.400 -0.490 0.000 11.046 52 K HA -0.315 4.005 4.320 0.000 0.000 0.528 52 K C 0.189 176.703 176.600 -0.144 0.000 0.384 52 K CA 2.546 58.593 56.287 -0.399 0.000 1.939 52 K CB -1.641 30.412 32.500 -0.745 0.000 0.775 52 K HN 0.955 nan 8.250 nan 0.000 1.232 53 Y N -1.580 118.567 120.300 -0.254 0.000 2.588 53 Y HA 0.766 5.316 4.550 0.000 0.000 0.343 53 Y C -1.156 174.700 175.900 -0.072 0.000 1.065 53 Y CA -0.739 57.278 58.100 -0.139 0.000 1.038 53 Y CB 2.171 40.569 38.460 -0.105 0.000 1.297 53 Y HN 0.088 nan 8.280 nan 0.000 0.467 54 V N 2.187 122.133 119.914 0.054 0.000 2.817 54 V HA 0.318 4.438 4.120 0.000 0.000 0.303 54 V C -1.583 174.561 176.094 0.083 0.000 1.151 54 V CA -0.651 61.686 62.300 0.062 0.000 0.929 54 V CB 1.862 33.757 31.823 0.120 0.000 1.030 54 V HN 0.933 nan 8.190 nan 0.000 0.427 55 D N 5.521 125.986 120.400 0.108 0.000 2.358 55 D HA 0.273 4.913 4.640 0.000 0.000 0.258 55 D C 0.791 177.170 176.300 0.131 0.000 1.223 55 D CA 0.284 54.337 54.000 0.090 0.000 0.886 55 D CB 1.754 42.583 40.800 0.048 0.000 1.120 55 D HN 0.519 nan 8.370 nan 0.000 0.482 56 L N 1.614 122.964 121.223 0.212 0.000 2.640 56 L HA 0.245 4.585 4.340 0.000 0.000 0.230 56 L C 1.369 178.645 176.870 0.677 0.000 1.123 56 L CA -0.034 55.035 54.840 0.382 0.000 0.900 56 L CB 0.481 42.769 42.059 0.382 0.000 1.146 56 L HN 0.332 nan 8.230 nan 0.000 0.484 57 G N -0.872 108.232 108.800 0.506 0.000 3.264 57 G HA2 0.456 4.416 3.960 0.000 0.000 0.168 57 G HA3 0.456 4.416 3.960 0.000 0.000 0.168 57 G C -0.214 174.714 174.900 0.047 0.000 1.145 57 G CA -0.063 45.173 45.100 0.228 0.000 0.855 57 G HN 0.057 nan 8.290 nan 0.000 0.629 58 G N -1.040 107.718 108.800 -0.071 0.000 2.559 58 G HA2 0.382 4.342 3.960 0.000 0.000 0.235 58 G HA3 0.382 4.342 3.960 0.000 0.000 0.235 58 G C 0.514 175.391 174.900 -0.039 0.000 1.266 58 G CA 1.028 46.085 45.100 -0.071 0.000 0.847 58 G HN 1.030 nan 8.290 nan 0.000 0.583 59 S N 0.096 115.722 115.700 -0.123 0.000 3.798 59 S HA 0.144 4.614 4.470 0.000 0.000 0.227 59 S C -0.120 174.226 174.600 -0.422 0.000 1.126 59 S CA -0.344 57.682 58.200 -0.290 0.000 1.030 59 S CB -0.278 62.599 63.200 -0.538 0.000 1.189 59 S HN 0.476 nan 8.310 nan 0.000 0.464 60 Y N 3.044 123.298 120.300 -0.078 0.000 2.309 60 Y HA 0.527 5.077 4.550 -0.000 0.000 0.327 60 Y C 0.354 176.121 175.900 -0.221 0.000 1.172 60 Y CA -0.182 57.825 58.100 -0.156 0.000 1.280 60 Y CB 1.103 39.514 38.460 -0.082 0.000 1.234 60 Y HN 0.163 nan 8.280 nan 0.000 0.512 61 V N -0.250 119.536 119.914 -0.213 0.000 3.102 61 V HA 1.106 5.226 4.120 0.000 0.000 0.312 61 V C -0.323 175.583 176.094 -0.312 0.000 1.135 61 V CA -0.429 61.677 62.300 -0.323 0.000 1.022 61 V CB 1.736 33.302 31.823 -0.429 0.000 1.056 61 V HN 0.960 nan 8.190 nan 0.000 0.436 62 G N 0.526 109.105 108.800 -0.369 0.000 2.554 62 G HA2 0.677 4.637 3.960 0.000 0.000 0.306 62 G HA3 0.677 4.637 3.960 0.000 0.000 0.306 62 G C -3.521 171.224 174.900 -0.258 0.000 1.320 62 G CA -1.209 43.725 45.100 -0.277 0.000 0.800 62 G HN 0.686 nan 8.290 nan 0.000 0.481 63 P HA 0.139 nan 4.420 nan 0.000 0.265 63 P C 0.883 178.170 177.300 -0.022 0.000 1.187 63 P CA 2.198 65.259 63.100 -0.064 0.000 0.766 63 P CB 0.722 32.410 31.700 -0.019 0.000 0.820 64 T N -1.363 113.214 114.554 0.037 0.000 7.776 64 T HA -0.295 4.055 4.350 0.000 0.000 0.302 64 T C 0.353 175.106 174.700 0.088 0.000 2.093 64 T CA 1.076 63.277 62.100 0.168 0.000 3.360 64 T CB -2.554 66.532 68.868 0.363 0.000 1.793 64 T HN 0.577 nan 8.240 nan 0.000 1.076 65 Q N 1.454 121.132 119.800 -0.204 0.000 3.207 65 Q HA 0.355 4.695 4.340 0.000 0.000 0.335 65 Q C 0.951 176.867 176.000 -0.140 0.000 1.374 65 Q CA -0.441 55.141 55.803 -0.368 0.000 1.023 65 Q CB 0.150 28.462 28.738 -0.710 0.000 1.576 65 Q HN 0.494 nan 8.270 nan 0.000 0.515 66 N N 0.807 119.497 118.700 -0.018 0.000 2.309 66 N HA -0.095 4.645 4.740 0.000 0.000 0.182 66 N C 1.226 176.752 175.510 0.026 0.000 1.018 66 N CA 0.947 54.008 53.050 0.018 0.000 0.876 66 N CB 0.248 38.767 38.487 0.054 0.000 0.972 66 N HN 0.383 nan 8.380 nan 0.000 0.434 67 R N 0.459 120.979 120.500 0.033 0.000 2.055 67 R HA 0.042 4.382 4.340 0.000 0.000 0.228 67 R C 2.074 178.393 176.300 0.031 0.000 1.143 67 R CA 0.591 56.715 56.100 0.040 0.000 0.945 67 R CB -0.484 29.852 30.300 0.059 0.000 0.841 67 R HN 0.061 nan 8.270 nan 0.000 0.429 68 I N 1.441 122.027 120.570 0.026 0.000 2.248 68 I HA -0.254 3.916 4.170 0.000 0.000 0.248 68 I C 1.836 178.019 176.117 0.110 0.000 1.107 68 I CA 1.512 62.847 61.300 0.059 0.000 1.373 68 I CB -0.096 37.951 38.000 0.078 0.000 1.055 68 I HN 0.137 nan 8.210 nan 0.000 0.418 69 L N -0.102 121.173 121.223 0.087 0.000 2.044 69 L HA -0.153 4.187 4.340 0.000 0.000 0.205 69 L C 2.743 179.658 176.870 0.075 0.000 1.075 69 L CA 1.254 56.164 54.840 0.116 0.000 0.747 69 L CB -0.848 41.236 42.059 0.042 0.000 0.903 69 L HN 0.250 nan 8.230 nan 0.000 0.435 70 R N 0.989 121.513 120.500 0.041 0.000 2.080 70 R HA -0.221 4.119 4.340 0.000 0.000 0.236 70 R C 2.319 178.625 176.300 0.009 0.000 1.137 70 R CA 2.005 58.121 56.100 0.025 0.000 0.943 70 R CB -0.769 29.545 30.300 0.024 0.000 0.846 70 R HN 0.275 nan 8.270 nan 0.000 0.431 71 L N 1.029 122.252 121.223 0.000 0.000 1.994 71 L HA -0.058 4.282 4.340 0.000 0.000 0.208 71 L C 2.514 179.342 176.870 -0.071 0.000 1.071 71 L CA 2.448 57.271 54.840 -0.027 0.000 0.745 71 L CB -0.809 41.235 42.059 -0.025 0.000 0.892 71 L HN 0.252 nan 8.230 nan 0.000 0.431 72 A N -0.457 122.297 122.820 -0.109 0.000 1.908 72 A HA -0.287 4.033 4.320 0.000 0.000 0.218 72 A C 2.468 179.972 177.584 -0.133 0.000 1.181 72 A CA 2.126 54.017 52.037 -0.244 0.000 0.627 72 A CB -0.721 17.964 19.000 -0.525 0.000 0.818 72 A HN 0.561 nan 8.150 nan 0.000 0.445 73 K N -0.317 120.062 120.400 -0.034 0.000 2.026 73 K HA -0.218 4.102 4.320 0.000 0.000 0.208 73 K C 2.067 178.654 176.600 -0.021 0.000 1.048 73 K CA 1.742 58.026 56.287 -0.004 0.000 0.929 73 K CB -0.235 32.280 32.500 0.024 0.000 0.713 73 K HN 0.599 nan 8.250 nan 0.000 0.439 74 E N 0.466 120.652 120.200 -0.023 0.000 2.160 74 E HA -0.175 4.175 4.350 0.000 0.000 0.195 74 E C 1.580 178.158 176.600 -0.037 0.000 0.991 74 E CA 0.969 57.355 56.400 -0.023 0.000 0.810 74 E CB -0.001 29.688 29.700 -0.018 0.000 0.742 74 E HN 0.369 nan 8.360 nan 0.000 0.466 75 L N -0.495 120.691 121.223 -0.062 0.000 2.627 75 L HA 0.148 4.488 4.340 0.000 0.000 0.233 75 L C 1.209 178.035 176.870 -0.074 0.000 1.144 75 L CA 0.369 55.164 54.840 -0.076 0.000 0.892 75 L CB 0.052 42.045 42.059 -0.111 0.000 1.039 75 L HN 0.339 nan 8.230 nan 0.000 0.442 76 G N 0.575 109.341 108.800 -0.056 0.000 2.149 76 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 76 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 76 G C -0.027 174.845 174.900 -0.048 0.000 1.018 76 G CA -0.197 44.878 45.100 -0.042 0.000 0.728 76 G HN 0.235 nan 8.290 nan 0.000 0.508 77 L N -0.463 120.721 121.223 -0.066 0.000 2.344 77 L HA 0.757 5.097 4.340 0.000 0.000 0.272 77 L C 0.516 177.418 176.870 0.054 0.000 1.035 77 L CA -0.845 53.959 54.840 -0.061 0.000 0.807 77 L CB 1.496 43.414 42.059 -0.235 0.000 1.237 77 L HN 0.147 nan 8.230 nan 0.000 0.442 78 E N 0.163 120.442 120.200 0.131 0.000 2.312 78 E HA 0.416 4.766 4.350 0.000 0.000 0.267 78 E C -1.070 175.696 176.600 0.277 0.000 0.894 78 E CA -0.568 55.937 56.400 0.174 0.000 0.773 78 E CB 2.737 32.507 29.700 0.116 0.000 1.241 78 E HN 0.660 nan 8.360 nan 0.000 0.432 79 T N -0.894 113.772 114.554 0.186 0.000 2.945 79 T HA 0.634 4.984 4.350 0.000 0.000 0.286 79 T C -0.640 174.139 174.700 0.132 0.000 1.025 79 T CA -0.633 61.502 62.100 0.057 0.000 1.039 79 T CB 0.733 69.516 68.868 -0.141 0.000 1.068 79 T HN 0.497 nan 8.240 nan 0.000 0.497 80 Y N -1.184 119.109 120.300 -0.010 0.000 2.609 80 Y HA 0.736 5.286 4.550 0.000 0.000 0.342 80 Y C -0.639 175.258 175.900 -0.005 0.000 1.058 80 Y CA -1.567 56.538 58.100 0.008 0.000 1.055 80 Y CB 1.389 39.872 38.460 0.039 0.000 1.292 80 Y HN 0.630 nan 8.280 nan 0.000 0.476 81 K N 2.149 122.590 120.400 0.068 0.000 2.276 81 K HA 0.405 4.725 4.320 0.000 0.000 0.283 81 K C -0.776 175.834 176.600 0.017 0.000 1.044 81 K CA -0.672 55.601 56.287 -0.024 0.000 0.944 81 K CB 1.411 33.938 32.500 0.045 0.000 1.012 81 K HN 0.588 nan 8.250 nan 0.000 0.472 82 V N 3.338 123.205 119.914 -0.078 0.000 2.694 82 V HA -0.122 3.998 4.120 0.000 0.000 0.306 82 V C 0.582 176.727 176.094 0.084 0.000 1.054 82 V CA -0.093 62.232 62.300 0.041 0.000 1.161 82 V CB 0.296 32.143 31.823 0.040 0.000 0.916 82 V HN 0.742 nan 8.190 nan 0.000 0.490 83 N N 3.716 122.495 118.700 0.131 0.000 2.434 83 N HA 0.025 4.765 4.740 0.000 0.000 0.268 83 N C 0.200 175.738 175.510 0.046 0.000 1.256 83 N CA 0.501 53.612 53.050 0.101 0.000 0.914 83 N CB 0.250 38.821 38.487 0.140 0.000 1.088 83 N HN 0.838 nan 8.380 nan 0.000 0.478 84 E N 3.017 123.233 120.200 0.026 0.000 3.521 84 E HA 0.119 4.469 4.350 0.000 0.000 0.183 84 E C -0.033 176.565 176.600 -0.003 0.000 0.981 84 E CA -0.064 56.331 56.400 -0.007 0.000 1.349 84 E CB 0.181 29.864 29.700 -0.029 0.000 1.102 84 E HN 0.436 nan 8.360 nan 0.000 0.449 85 V N 0.432 120.355 119.914 0.015 0.000 2.446 85 V HA -0.058 4.062 4.120 0.000 0.000 0.244 85 V C 0.866 176.964 176.094 0.007 0.000 1.039 85 V CA 1.419 63.726 62.300 0.012 0.000 1.045 85 V CB 0.076 31.908 31.823 0.016 0.000 0.681 85 V HN 0.247 nan 8.190 nan 0.000 0.459 86 E N -0.666 119.544 120.200 0.017 0.000 3.099 86 E HA 0.403 4.753 4.350 0.000 0.000 0.259 86 E C 0.144 176.751 176.600 0.012 0.000 1.274 86 E CA -0.648 55.766 56.400 0.023 0.000 1.111 86 E CB 0.335 30.062 29.700 0.045 0.000 1.327 86 E HN 0.243 nan 8.360 nan 0.000 0.652 87 R N 0.251 120.780 120.500 0.048 0.000 2.490 87 R HA 0.263 4.603 4.340 0.000 0.000 0.280 87 R C -0.550 175.701 176.300 -0.082 0.000 1.077 87 R CA -0.545 55.557 56.100 0.004 0.000 1.065 87 R CB 0.174 30.543 30.300 0.116 0.000 1.003 87 R HN 0.180 nan 8.270 nan 0.000 0.470 88 L N 2.837 123.839 121.223 -0.367 0.000 2.439 88 L HA 0.370 4.710 4.340 0.000 0.000 0.261 88 L C 0.232 176.852 176.870 -0.415 0.000 1.153 88 L CA 0.218 54.738 54.840 -0.533 0.000 0.808 88 L CB 0.415 41.917 42.059 -0.929 0.000 1.126 88 L HN 0.458 nan 8.230 nan 0.000 0.460 89 I N 0.454 120.919 120.570 -0.176 0.000 2.465 89 I HA 0.281 4.451 4.170 0.000 0.000 0.291 89 I C -0.531 175.857 176.117 0.452 0.000 1.014 89 I CA -0.449 60.909 61.300 0.097 0.000 1.093 89 I CB 1.482 39.395 38.000 -0.144 0.000 1.267 89 I HN 0.547 nan 8.210 nan 0.000 0.431 90 H N 5.297 124.686 119.070 0.533 0.000 2.551 90 H HA 0.313 4.869 4.556 0.000 0.000 0.321 90 H C -1.280 174.293 175.328 0.407 0.000 1.028 90 H CA -0.756 55.549 56.048 0.428 0.000 1.215 90 H CB 0.877 30.819 29.762 0.299 0.000 1.414 90 H HN 0.593 nan 8.280 nan 0.000 0.480 91 H N 4.672 123.850 119.070 0.179 0.000 2.597 91 H HA 0.335 4.891 4.556 -0.000 0.000 0.303 91 H C -1.210 174.090 175.328 -0.046 0.000 1.057 91 H CA -0.463 55.623 56.048 0.063 0.000 1.261 91 H CB 0.759 30.567 29.762 0.077 0.000 1.397 91 H HN 0.367 nan 8.280 nan 0.000 0.461 92 V N 4.733 124.514 119.914 -0.222 0.000 2.623 92 V HA 0.345 4.465 4.120 0.000 0.000 0.304 92 V C -0.614 175.426 176.094 -0.090 0.000 1.054 92 V CA -0.947 61.253 62.300 -0.167 0.000 0.882 92 V CB 1.509 33.140 31.823 -0.321 0.000 1.002 92 V HN 0.994 nan 8.190 nan 0.000 0.424 93 K N 4.531 124.901 120.400 -0.049 0.000 3.077 93 K HA -0.196 4.124 4.320 0.000 0.000 0.264 93 K C 0.998 177.553 176.600 -0.074 0.000 1.008 93 K CA 0.959 57.233 56.287 -0.022 0.000 0.740 93 K CB -1.886 30.622 32.500 0.014 0.000 1.273 93 K HN 2.361 nan 8.250 nan 0.000 0.477 94 G N -0.160 108.540 108.800 -0.167 0.000 2.153 94 G HA2 -0.349 3.611 3.960 0.000 0.000 0.252 94 G HA3 -0.349 3.611 3.960 0.000 0.000 0.252 94 G C -0.070 174.608 174.900 -0.370 0.000 0.994 94 G CA 1.137 46.132 45.100 -0.175 0.000 0.698 94 G HN 0.407 nan 8.290 nan 0.000 0.521 95 K N -0.126 119.906 120.400 -0.613 0.000 2.375 95 K HA 0.606 4.926 4.320 0.000 0.000 0.249 95 K C -0.493 175.724 176.600 -0.638 0.000 0.942 95 K CA -0.619 55.365 56.287 -0.506 0.000 0.806 95 K CB 1.852 34.089 32.500 -0.438 0.000 1.227 95 K HN 0.092 nan 8.250 nan 0.000 0.430 96 S N 1.335 116.831 115.700 -0.340 0.000 2.508 96 S HA 0.414 4.884 4.470 0.000 0.000 0.284 96 S C -1.179 173.208 174.600 -0.354 0.000 1.192 96 S CA -0.555 57.583 58.200 -0.104 0.000 1.070 96 S CB 0.299 63.552 63.200 0.089 0.000 1.004 96 S HN 0.362 nan 8.310 nan 0.000 0.493 97 Y N 2.680 123.079 120.300 0.164 0.000 2.526 97 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 97 Y C -2.316 173.789 175.900 0.342 0.000 0.995 97 Y CA -2.417 55.816 58.100 0.221 0.000 1.304 97 Y CB 0.950 39.530 38.460 0.199 0.000 1.096 97 Y HN 0.443 nan 8.280 nan 0.000 0.499 98 P HA 0.204 nan 4.420 nan 0.000 0.271 98 P C -0.764 176.809 177.300 0.455 0.000 1.216 98 P CA 0.216 63.531 63.100 0.358 0.000 0.776 98 P CB 0.991 32.906 31.700 0.358 0.000 0.881 99 F N -0.419 119.650 119.950 0.199 0.000 2.789 99 F HA 0.733 5.260 4.527 -0.000 0.000 0.319 99 F C -0.983 174.894 175.800 0.128 0.000 1.168 99 F CA -1.367 56.736 58.000 0.173 0.000 0.934 99 F CB 1.381 40.486 39.000 0.175 0.000 1.375 99 F HN 0.082 nan 8.300 nan 0.000 0.480 100 R N 0.479 121.077 120.500 0.165 0.000 2.837 100 R HA 0.706 5.046 4.340 0.000 0.000 0.271 100 R C -0.728 175.699 176.300 0.211 0.000 0.993 100 R CA -0.815 55.313 56.100 0.046 0.000 0.931 100 R CB 1.853 32.198 30.300 0.076 0.000 1.206 100 R HN 1.497 nan 8.270 nan 0.000 0.474 101 G N 1.874 110.743 108.800 0.114 0.000 2.692 101 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 101 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 101 G C -1.965 173.046 174.900 0.185 0.000 1.243 101 G CA -0.881 44.307 45.100 0.146 0.000 0.782 101 G HN 0.429 nan 8.290 nan 0.000 0.625 102 P HA 0.014 nan 4.420 nan 0.000 0.218 102 P C 0.645 177.820 177.300 -0.208 0.000 1.149 102 P CA 1.088 64.105 63.100 -0.139 0.000 0.817 102 P CB 0.103 31.579 31.700 -0.373 0.000 0.785 103 F N 1.188 121.126 119.950 -0.020 0.000 2.410 103 F HA 0.372 4.899 4.527 -0.000 0.000 0.349 103 F C -1.875 173.741 175.800 -0.306 0.000 1.117 103 F CA -2.882 55.008 58.000 -0.183 0.000 1.104 103 F CB 0.605 39.422 39.000 -0.305 0.000 1.122 103 F HN -0.265 nan 8.300 nan 0.000 0.483 104 P HA 0.051 nan 4.420 nan 0.000 0.266 104 P C -2.357 174.665 177.300 -0.463 0.000 1.215 104 P CA -0.759 61.745 63.100 -0.994 0.000 0.763 104 P CB -0.140 31.090 31.700 -0.784 0.000 0.806 105 P HA 0.193 nan 4.420 nan 0.000 0.276 105 P C -0.998 176.088 177.300 -0.357 0.000 1.252 105 P CA -0.189 62.721 63.100 -0.316 0.000 0.802 105 P CB 1.018 32.560 31.700 -0.263 0.000 1.035 106 V N 1.933 121.571 119.914 -0.459 0.000 2.668 106 V HA 0.299 4.419 4.120 0.000 0.000 0.304 106 V C -0.365 175.443 176.094 -0.477 0.000 1.071 106 V CA -0.509 61.558 62.300 -0.389 0.000 0.894 106 V CB 1.562 33.118 31.823 -0.446 0.000 1.008 106 V HN 0.588 nan 8.190 nan 0.000 0.425 107 W N 2.839 124.099 121.300 -0.066 0.000 2.633 107 W HA 0.241 4.901 4.660 0.000 0.000 0.295 107 W C 1.395 177.892 176.519 -0.038 0.000 1.133 107 W CA 0.553 57.861 57.345 -0.061 0.000 1.490 107 W CB 0.010 29.434 29.460 -0.059 0.000 1.127 107 W HN 0.622 nan 8.180 nan 0.000 0.538 108 N N 2.120 120.936 118.700 0.193 0.000 2.223 108 N HA -0.102 4.638 4.740 0.000 0.000 0.271 108 N C -1.799 173.782 175.510 0.119 0.000 1.315 108 N CA 0.027 53.154 53.050 0.128 0.000 0.835 108 N CB 1.059 39.602 38.487 0.092 0.000 1.066 108 N HN -0.105 nan 8.380 nan 0.000 0.486 109 P HA -0.078 nan 4.420 nan 0.000 0.218 109 P C 1.539 178.917 177.300 0.129 0.000 1.149 109 P CA 0.643 63.811 63.100 0.112 0.000 0.817 109 P CB 0.335 32.078 31.700 0.071 0.000 0.785 110 I N -0.564 120.061 120.570 0.091 0.000 2.202 110 I HA -0.152 4.018 4.170 0.000 0.000 0.242 110 I C 1.919 178.089 176.117 0.088 0.000 1.091 110 I CA 1.803 63.146 61.300 0.072 0.000 1.368 110 I CB -2.024 36.012 38.000 0.060 0.000 1.058 110 I HN 0.016 nan 8.210 nan 0.000 0.410 111 T N 0.364 114.981 114.554 0.105 0.000 2.788 111 T HA -0.240 4.110 4.350 0.000 0.000 0.268 111 T C 1.876 176.649 174.700 0.121 0.000 1.044 111 T CA 1.321 63.498 62.100 0.129 0.000 1.139 111 T CB -0.602 68.324 68.868 0.096 0.000 0.867 111 T HN 0.341 nan 8.240 nan 0.000 0.454 112 Y N 1.496 121.779 120.300 -0.028 0.000 2.224 112 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 112 Y C 1.942 177.837 175.900 -0.008 0.000 1.146 112 Y CA 1.072 59.127 58.100 -0.075 0.000 1.182 112 Y CB -0.348 38.041 38.460 -0.119 0.000 0.983 112 Y HN 0.119 nan 8.280 nan 0.000 0.524 113 L N -0.224 120.971 121.223 -0.046 0.000 2.217 113 L HA -0.138 4.202 4.340 0.000 0.000 0.211 113 L C 1.891 178.686 176.870 -0.125 0.000 1.107 113 L CA 1.544 56.320 54.840 -0.107 0.000 0.783 113 L CB -0.384 41.664 42.059 -0.018 0.000 0.919 113 L HN 0.239 nan 8.230 nan 0.000 0.442 114 D N -1.167 119.208 120.400 -0.043 0.000 2.162 114 D HA -0.156 4.484 4.640 0.000 0.000 0.205 114 D C 2.175 178.458 176.300 -0.029 0.000 0.964 114 D CA 1.000 54.993 54.000 -0.013 0.000 0.847 114 D CB 0.133 40.965 40.800 0.053 0.000 0.988 114 D HN 0.230 nan 8.370 nan 0.000 0.480 115 H N -0.203 118.788 119.070 -0.131 0.000 2.290 115 H HA -0.138 4.418 4.556 0.000 0.000 0.298 115 H C 1.952 177.218 175.328 -0.103 0.000 1.087 115 H CA 1.621 57.606 56.048 -0.106 0.000 1.291 115 H CB -0.207 29.500 29.762 -0.092 0.000 1.369 115 H HN 0.186 nan 8.280 nan 0.000 0.492 116 N N 0.964 119.560 118.700 -0.174 0.000 2.036 116 N HA -0.189 4.551 4.740 0.000 0.000 0.195 116 N C 1.772 177.191 175.510 -0.152 0.000 1.037 116 N CA 1.647 54.540 53.050 -0.262 0.000 0.855 116 N CB -0.367 37.812 38.487 -0.514 0.000 1.033 116 N HN 0.304 nan 8.380 nan 0.000 0.423 117 N N -0.901 117.713 118.700 -0.144 0.000 2.188 117 N HA -0.195 4.545 4.740 0.000 0.000 0.184 117 N C 1.761 177.200 175.510 -0.119 0.000 1.018 117 N CA 0.878 53.855 53.050 -0.122 0.000 0.858 117 N CB -0.305 38.120 38.487 -0.103 0.000 0.989 117 N HN 0.325 nan 8.380 nan 0.000 0.426 118 F N 0.811 120.611 119.950 -0.249 0.000 2.043 118 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 118 F C 1.752 177.353 175.800 -0.331 0.000 1.121 118 F CA 1.803 59.586 58.000 -0.361 0.000 1.199 118 F CB -0.956 37.687 39.000 -0.595 0.000 0.968 118 F HN 0.073 nan 8.300 nan 0.000 0.478 119 W N 0.524 121.467 121.300 -0.594 0.000 2.379 119 W HA -0.055 4.605 4.660 -0.000 0.000 0.307 119 W C 2.852 179.085 176.519 -0.477 0.000 1.200 119 W CA 1.396 58.342 57.345 -0.665 0.000 1.297 119 W CB -0.732 28.429 29.460 -0.497 0.000 1.140 119 W HN -0.074 nan 8.180 nan 0.000 0.507 120 R N 0.233 120.658 120.500 -0.125 0.000 2.112 120 R HA -0.205 4.135 4.340 0.000 0.000 0.242 120 R C 1.932 178.127 176.300 -0.175 0.000 1.137 120 R CA 2.607 58.615 56.100 -0.152 0.000 0.944 120 R CB -0.823 29.382 30.300 -0.159 0.000 0.857 120 R HN 0.056 nan 8.270 nan 0.000 0.435 121 T N 1.294 115.720 114.554 -0.212 0.000 2.788 121 T HA -0.140 4.210 4.350 0.000 0.000 0.268 121 T C 1.847 176.405 174.700 -0.237 0.000 1.044 121 T CA 1.463 63.444 62.100 -0.197 0.000 1.139 121 T CB -0.078 68.690 68.868 -0.167 0.000 0.867 121 T HN 0.192 nan 8.240 nan 0.000 0.454 122 M N 1.666 121.063 119.600 -0.339 0.000 2.082 122 M HA -0.128 4.352 4.480 0.000 0.000 0.258 122 M C 1.876 178.078 176.300 -0.164 0.000 1.069 122 M CA 1.602 56.742 55.300 -0.267 0.000 1.102 122 M CB -1.103 31.318 32.600 -0.298 0.000 1.336 122 M HN 0.198 nan 8.290 nan 0.000 0.404 123 D N 0.416 120.732 120.400 -0.140 0.000 2.149 123 D HA -0.119 4.521 4.640 0.000 0.000 0.201 123 D C 1.609 177.853 176.300 -0.092 0.000 0.972 123 D CA 1.016 54.951 54.000 -0.108 0.000 0.835 123 D CB -0.351 40.391 40.800 -0.097 0.000 0.966 123 D HN 0.294 nan 8.370 nan 0.000 0.476 124 D N 0.462 120.805 120.400 -0.094 0.000 2.116 124 D HA -0.142 4.498 4.640 0.000 0.000 0.193 124 D C 2.190 178.486 176.300 -0.006 0.000 0.998 124 D CA 0.848 54.815 54.000 -0.055 0.000 0.836 124 D CB -0.290 40.475 40.800 -0.059 0.000 0.951 124 D HN 0.242 nan 8.370 nan 0.000 0.449 125 M N 0.203 119.772 119.600 -0.052 0.000 2.117 125 M HA -0.054 4.426 4.480 0.000 0.000 0.262 125 M C 2.339 178.694 176.300 0.093 0.000 1.065 125 M CA 1.593 56.872 55.300 -0.035 0.000 1.114 125 M CB -0.446 31.888 32.600 -0.444 0.000 1.361 125 M HN 0.046 nan 8.290 nan 0.000 0.408 126 G N -0.028 108.765 108.800 -0.012 0.000 2.442 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 126 G C 1.630 176.538 174.900 0.014 0.000 1.141 126 G CA 0.685 45.778 45.100 -0.012 0.000 0.763 126 G HN 0.386 nan 8.290 nan 0.000 0.554 127 R N 0.021 120.525 120.500 0.007 0.000 2.237 127 R HA -0.007 4.333 4.340 0.000 0.000 0.219 127 R C 1.754 178.064 176.300 0.015 0.000 1.080 127 R CA 0.823 56.918 56.100 -0.009 0.000 0.995 127 R CB 0.087 30.375 30.300 -0.020 0.000 0.875 127 R HN 0.270 nan 8.270 nan 0.000 0.462 128 E N -0.023 120.226 120.200 0.081 0.000 2.479 128 E HA 0.061 4.411 4.350 0.000 0.000 0.193 128 E C -0.024 176.599 176.600 0.038 0.000 1.049 128 E CA 0.384 56.822 56.400 0.063 0.000 0.870 128 E CB 0.451 30.227 29.700 0.126 0.000 0.944 128 E HN 0.324 nan 8.360 nan 0.000 0.492 129 I N 2.845 123.456 120.570 0.068 0.000 2.359 129 I HA 0.204 4.374 4.170 0.000 0.000 0.284 129 I C -2.423 173.696 176.117 0.004 0.000 1.018 129 I CA -2.351 58.988 61.300 0.065 0.000 1.173 129 I CB 1.422 39.531 38.000 0.182 0.000 1.326 129 I HN -0.341 nan 8.210 nan 0.000 0.462 130 P HA 0.100 nan 4.420 nan 0.000 0.267 130 P C 0.445 177.708 177.300 -0.061 0.000 1.205 130 P CA 0.215 63.242 63.100 -0.122 0.000 0.765 130 P CB 0.904 32.472 31.700 -0.219 0.000 0.828 131 S N 1.779 117.465 115.700 -0.023 0.000 2.383 131 S HA -0.132 4.338 4.470 0.000 0.000 0.227 131 S C 1.258 175.963 174.600 0.176 0.000 1.026 131 S CA 1.563 59.844 58.200 0.135 0.000 0.981 131 S CB -0.497 62.688 63.200 -0.025 0.000 0.818 131 S HN 0.666 nan 8.310 nan 0.000 0.472 132 D N 0.555 120.898 120.400 -0.096 0.000 2.339 132 D HA 0.234 4.874 4.640 0.000 0.000 0.217 132 D C 0.333 176.376 176.300 -0.428 0.000 1.050 132 D CA 0.301 54.191 54.000 -0.184 0.000 0.856 132 D CB 0.146 40.778 40.800 -0.280 0.000 0.922 132 D HN 0.267 nan 8.370 nan 0.000 0.518 133 A N 1.201 123.600 122.820 -0.701 0.000 3.411 133 A HA 0.339 4.659 4.320 0.000 0.000 0.238 133 A C -2.126 174.617 177.584 -1.402 0.000 1.140 133 A CA -0.737 50.393 52.037 -1.511 0.000 0.980 133 A CB 0.846 19.298 19.000 -0.913 0.000 1.371 133 A HN -0.106 nan 8.150 nan 0.000 0.700 134 P HA -0.181 nan 4.420 nan 0.000 0.218 134 P C 1.286 178.384 177.300 -0.337 0.000 1.148 134 P CA 1.494 64.277 63.100 -0.529 0.000 0.822 134 P CB -0.371 30.995 31.700 -0.557 0.000 0.784 135 W N 0.937 122.160 121.300 -0.128 0.000 2.632 135 W HA 0.056 4.716 4.660 0.000 0.000 0.248 135 W C 1.309 177.780 176.519 -0.080 0.000 1.259 135 W CA 0.452 57.743 57.345 -0.090 0.000 1.288 135 W CB -1.547 27.856 29.460 -0.095 0.000 1.136 135 W HN -0.077 nan 8.180 nan 0.000 0.640 136 K N 0.743 120.970 120.400 -0.287 0.000 2.404 136 K HA 0.316 4.636 4.320 0.000 0.000 0.194 136 K C 1.145 177.658 176.600 -0.146 0.000 1.023 136 K CA 0.159 56.350 56.287 -0.161 0.000 1.094 136 K CB -0.021 32.349 32.500 -0.217 0.000 0.841 136 K HN 0.105 nan 8.250 nan 0.000 0.523 137 A N 2.098 124.827 122.820 -0.151 0.000 2.561 137 A HA 0.058 4.378 4.320 0.000 0.000 0.234 137 A C -1.616 175.833 177.584 -0.225 0.000 1.055 137 A CA -0.934 51.000 52.037 -0.171 0.000 0.756 137 A CB 0.022 18.930 19.000 -0.153 0.000 0.986 137 A HN 0.018 nan 8.150 nan 0.000 0.505 138 P HA -0.124 nan 4.420 nan 0.000 0.216 138 P C 0.489 177.595 177.300 -0.324 0.000 1.150 138 P CA 1.227 64.186 63.100 -0.234 0.000 0.843 138 P CB 0.037 31.617 31.700 -0.200 0.000 0.787 139 L N -2.087 118.780 121.223 -0.594 0.000 2.984 139 L HA 0.358 4.698 4.340 0.000 0.000 0.246 139 L C 1.824 178.292 176.870 -0.669 0.000 1.268 139 L CA -0.332 54.079 54.840 -0.716 0.000 1.054 139 L CB -0.488 40.911 42.059 -1.099 0.000 1.393 139 L HN -0.100 nan 8.230 nan 0.000 0.532 140 A N 0.593 123.200 122.820 -0.355 0.000 1.873 140 A HA -0.221 4.099 4.320 0.000 0.000 0.218 140 A C 2.175 179.757 177.584 -0.004 0.000 1.193 140 A CA 1.756 53.722 52.037 -0.118 0.000 0.629 140 A CB -0.177 18.808 19.000 -0.025 0.000 0.826 140 A HN 0.522 nan 8.150 nan 0.000 0.447 141 E N -0.826 119.360 120.200 -0.024 0.000 2.038 141 E HA -0.252 4.098 4.350 0.000 0.000 0.195 141 E C 2.131 178.769 176.600 0.063 0.000 1.000 141 E CA 1.351 57.769 56.400 0.029 0.000 0.803 141 E CB -0.295 29.409 29.700 0.006 0.000 0.750 141 E HN 0.852 nan 8.360 nan 0.000 0.448 142 E N 0.143 120.353 120.200 0.017 0.000 2.085 142 E HA -0.197 4.153 4.350 0.000 0.000 0.194 142 E C 1.655 178.428 176.600 0.289 0.000 0.994 142 E CA 1.112 57.571 56.400 0.098 0.000 0.801 142 E CB -0.011 29.711 29.700 0.037 0.000 0.743 142 E HN 0.291 nan 8.360 nan 0.000 0.453 143 W N 0.832 122.176 121.300 0.073 0.000 2.584 143 W HA 0.039 4.699 4.660 0.000 0.000 0.264 143 W C 1.701 178.292 176.519 0.120 0.000 1.264 143 W CA 0.493 57.894 57.345 0.093 0.000 1.306 143 W CB -0.618 28.898 29.460 0.095 0.000 1.110 143 W HN 0.221 nan 8.180 nan 0.000 0.606 144 D N -0.459 120.137 120.400 0.326 0.000 2.305 144 D HA -0.097 4.543 4.640 0.000 0.000 0.206 144 D C 1.289 177.714 176.300 0.208 0.000 0.974 144 D CA 0.882 55.040 54.000 0.263 0.000 0.871 144 D CB -0.127 40.803 40.800 0.217 0.000 0.947 144 D HN -0.146 nan 8.370 nan 0.000 0.516 145 N N 0.085 118.892 118.700 0.178 0.000 2.383 145 N HA 0.085 4.825 4.740 0.000 0.000 0.192 145 N C 0.041 175.629 175.510 0.129 0.000 1.141 145 N CA 0.170 53.301 53.050 0.135 0.000 0.851 145 N CB 0.024 38.573 38.487 0.104 0.000 0.976 145 N HN 0.464 nan 8.380 nan 0.000 0.465 146 M N -1.334 118.359 119.600 0.155 0.000 2.530 146 M HA 0.480 4.960 4.480 0.000 0.000 0.307 146 M C -0.174 176.204 176.300 0.131 0.000 1.161 146 M CA -0.846 54.529 55.300 0.126 0.000 0.903 146 M CB 1.999 34.671 32.600 0.120 0.000 1.711 146 M HN -0.125 nan 8.290 nan 0.000 0.451 147 T N -0.430 114.182 114.554 0.097 0.000 2.849 147 T HA 0.284 4.634 4.350 0.000 0.000 0.284 147 T C 1.106 175.838 174.700 0.054 0.000 1.004 147 T CA -0.840 61.314 62.100 0.090 0.000 1.021 147 T CB 0.908 69.821 68.868 0.075 0.000 1.013 147 T HN 0.787 nan 8.240 nan 0.000 0.527 148 M N 0.448 120.061 119.600 0.023 0.000 2.202 148 M HA -0.056 4.424 4.480 0.000 0.000 0.262 148 M C 2.196 178.455 176.300 -0.070 0.000 1.063 148 M CA 1.647 56.918 55.300 -0.049 0.000 1.097 148 M CB -1.341 31.147 32.600 -0.187 0.000 1.382 148 M HN 0.888 nan 8.290 nan 0.000 0.413 149 K N 0.488 120.857 120.400 -0.053 0.000 2.032 149 K HA -0.206 4.114 4.320 0.000 0.000 0.209 149 K C 1.711 178.288 176.600 -0.039 0.000 1.048 149 K CA 1.796 58.057 56.287 -0.043 0.000 0.927 149 K CB -0.010 32.499 32.500 0.015 0.000 0.712 149 K HN 0.421 nan 8.250 nan 0.000 0.441 150 E N 0.596 120.789 120.200 -0.012 0.000 2.058 150 E HA -0.239 4.111 4.350 0.000 0.000 0.194 150 E C 2.087 178.671 176.600 -0.026 0.000 0.997 150 E CA 1.305 57.696 56.400 -0.014 0.000 0.801 150 E CB -0.232 29.476 29.700 0.013 0.000 0.746 150 E HN 0.206 nan 8.360 nan 0.000 0.450 151 L N 1.290 122.500 121.223 -0.022 0.000 2.012 151 L HA -0.191 4.149 4.340 0.000 0.000 0.210 151 L C 2.142 178.989 176.870 -0.039 0.000 1.073 151 L CA 1.621 56.442 54.840 -0.033 0.000 0.748 151 L CB -0.403 41.630 42.059 -0.044 0.000 0.891 151 L HN 0.122 nan 8.230 nan 0.000 0.431 152 L N -0.833 120.352 121.223 -0.063 0.000 2.083 152 L HA -0.212 4.128 4.340 0.000 0.000 0.209 152 L C 2.228 179.022 176.870 -0.128 0.000 1.083 152 L CA 1.232 56.002 54.840 -0.117 0.000 0.752 152 L CB -0.966 40.979 42.059 -0.191 0.000 0.899 152 L HN 0.285 nan 8.230 nan 0.000 0.433 153 D N 0.203 120.536 120.400 -0.112 0.000 2.144 153 D HA -0.186 4.454 4.640 0.000 0.000 0.199 153 D C 2.173 178.385 176.300 -0.148 0.000 0.984 153 D CA 1.220 55.142 54.000 -0.130 0.000 0.834 153 D CB 0.057 40.795 40.800 -0.104 0.000 0.955 153 D HN 0.232 nan 8.370 nan 0.000 0.465 154 K N -0.384 119.960 120.400 -0.093 0.000 2.031 154 K HA -0.046 4.274 4.320 0.000 0.000 0.205 154 K C 1.854 178.439 176.600 -0.025 0.000 1.049 154 K CA 0.471 56.717 56.287 -0.067 0.000 0.939 154 K CB 0.066 32.556 32.500 -0.015 0.000 0.717 154 K HN -0.046 nan 8.250 nan 0.000 0.438 155 L N 0.439 121.669 121.223 0.011 0.000 2.249 155 L HA 0.046 4.386 4.340 0.000 0.000 0.207 155 L C 0.169 177.133 176.870 0.156 0.000 1.090 155 L CA 0.727 55.630 54.840 0.105 0.000 0.802 155 L CB 0.174 42.287 42.059 0.091 0.000 0.947 155 L HN 0.139 nan 8.230 nan 0.000 0.453 156 C N -0.545 118.759 119.300 0.006 0.000 2.281 156 C HA 0.106 4.566 4.460 0.000 0.000 0.336 156 C C 0.851 175.855 174.990 0.022 0.000 1.217 156 C CA -0.928 58.077 59.018 -0.022 0.000 1.730 156 C CB -1.233 26.383 27.740 -0.207 0.000 2.338 156 C HN 0.525 nan 8.230 nan 0.000 0.521 157 W N 1.975 123.224 121.300 -0.085 0.000 3.256 157 W HA 0.133 4.793 4.660 0.000 0.000 0.269 157 W C 1.383 177.872 176.519 -0.050 0.000 1.310 157 W CA 0.079 57.390 57.345 -0.056 0.000 1.673 157 W CB -0.152 29.287 29.460 -0.036 0.000 1.115 157 W HN 0.668 nan 8.180 nan 0.000 0.686 158 T N -3.793 110.825 114.554 0.108 0.000 2.887 158 T HA 0.291 4.641 4.350 0.000 0.000 0.288 158 T C 0.840 175.526 174.700 -0.022 0.000 1.021 158 T CA -0.648 61.484 62.100 0.053 0.000 1.000 158 T CB 2.621 71.541 68.868 0.086 0.000 1.034 158 T HN -0.221 nan 8.240 nan 0.000 0.467 159 E N 1.199 121.390 120.200 -0.016 0.000 2.110 159 E HA -0.136 4.214 4.350 0.000 0.000 0.193 159 E C 2.162 178.742 176.600 -0.034 0.000 0.988 159 E CA 1.496 57.874 56.400 -0.037 0.000 0.804 159 E CB -0.356 29.333 29.700 -0.018 0.000 0.745 159 E HN 0.768 nan 8.360 nan 0.000 0.458 160 S N 0.661 116.372 115.700 0.019 0.000 2.353 160 S HA -0.175 4.295 4.470 0.000 0.000 0.222 160 S C 2.158 176.755 174.600 -0.004 0.000 1.035 160 S CA 1.699 59.952 58.200 0.088 0.000 1.025 160 S CB -0.145 63.167 63.200 0.187 0.000 0.902 160 S HN 0.270 nan 8.310 nan 0.000 0.440 161 A N 1.305 124.006 122.820 -0.198 0.000 1.933 161 A HA -0.091 4.229 4.320 0.000 0.000 0.218 161 A C 2.245 179.469 177.584 -0.599 0.000 1.175 161 A CA 1.832 53.448 52.037 -0.702 0.000 0.628 161 A CB -0.734 17.899 19.000 -0.612 0.000 0.814 161 A HN 0.658 nan 8.150 nan 0.000 0.444 162 K N -0.740 119.435 120.400 -0.376 0.000 2.057 162 K HA -0.147 4.173 4.320 0.000 0.000 0.206 162 K C 2.300 178.738 176.600 -0.269 0.000 1.050 162 K CA 1.445 57.520 56.287 -0.353 0.000 0.935 162 K CB -0.182 32.181 32.500 -0.228 0.000 0.715 162 K HN 0.614 nan 8.250 nan 0.000 0.439 163 Q N 0.254 119.961 119.800 -0.155 0.000 2.084 163 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 163 Q C 2.096 178.076 176.000 -0.034 0.000 0.978 163 Q CA 1.124 56.891 55.803 -0.060 0.000 0.844 163 Q CB -0.014 28.730 28.738 0.010 0.000 0.898 163 Q HN 0.199 nan 8.270 nan 0.000 0.426 164 L N 0.228 121.414 121.223 -0.062 0.000 2.109 164 L HA -0.023 4.317 4.340 0.000 0.000 0.207 164 L C 2.060 178.891 176.870 -0.065 0.000 1.086 164 L CA 1.741 56.591 54.840 0.017 0.000 0.760 164 L CB -0.633 41.477 42.059 0.085 0.000 0.910 164 L HN 0.079 nan 8.230 nan 0.000 0.437 165 A N -1.747 120.822 122.820 -0.418 0.000 1.930 165 A HA -0.151 4.169 4.320 0.000 0.000 0.217 165 A C 2.227 179.704 177.584 -0.178 0.000 1.175 165 A CA 2.039 53.730 52.037 -0.577 0.000 0.627 165 A CB -1.002 17.086 19.000 -1.520 0.000 0.815 165 A HN 0.470 nan 8.150 nan 0.000 0.443 166 T N 0.173 114.616 114.554 -0.186 0.000 2.737 166 T HA -0.118 4.232 4.350 0.000 0.000 0.265 166 T C 1.881 176.560 174.700 -0.034 0.000 1.038 166 T CA 1.358 63.385 62.100 -0.121 0.000 1.144 166 T CB -0.425 68.383 68.868 -0.101 0.000 0.866 166 T HN 0.397 nan 8.240 nan 0.000 0.434 167 L N 0.359 121.615 121.223 0.053 0.000 2.013 167 L HA -0.122 4.218 4.340 0.000 0.000 0.212 167 L C 2.247 179.222 176.870 0.175 0.000 1.073 167 L CA 1.682 56.600 54.840 0.130 0.000 0.753 167 L CB -0.416 41.763 42.059 0.201 0.000 0.890 167 L HN 0.232 nan 8.230 nan 0.000 0.432 168 F N -0.332 119.672 119.950 0.091 0.000 2.095 168 F HA -0.217 4.310 4.527 0.000 0.000 0.298 168 F C 2.069 177.955 175.800 0.144 0.000 1.104 168 F CA 2.079 60.192 58.000 0.189 0.000 1.232 168 F CB -0.796 38.411 39.000 0.346 0.000 0.987 168 F HN -0.112 nan 8.300 nan 0.000 0.475 169 V N 1.313 121.062 119.914 -0.276 0.000 2.237 169 V HA -0.366 3.754 4.120 0.000 0.000 0.245 169 V C 2.121 178.043 176.094 -0.288 0.000 1.046 169 V CA 2.459 64.426 62.300 -0.555 0.000 1.007 169 V CB -1.139 30.233 31.823 -0.752 0.000 0.638 169 V HN 0.419 nan 8.190 nan 0.000 0.445 170 N N 0.046 118.634 118.700 -0.187 0.000 2.091 170 N HA -0.262 4.478 4.740 0.000 0.000 0.193 170 N C 1.727 177.177 175.510 -0.099 0.000 1.021 170 N CA 1.547 54.520 53.050 -0.127 0.000 0.862 170 N CB -0.246 38.215 38.487 -0.044 0.000 1.018 170 N HN 0.329 nan 8.380 nan 0.000 0.429 171 L N 0.607 121.808 121.223 -0.036 0.000 2.131 171 L HA 0.012 4.352 4.340 0.000 0.000 0.206 171 L C 2.052 178.941 176.870 0.031 0.000 1.087 171 L CA 1.358 56.206 54.840 0.013 0.000 0.767 171 L CB -0.438 41.653 42.059 0.054 0.000 0.917 171 L HN 0.225 nan 8.230 nan 0.000 0.441 172 C N -1.378 117.914 119.300 -0.012 0.000 2.466 172 C HA 0.005 4.465 4.460 0.000 0.000 0.278 172 C C 2.118 177.153 174.990 0.074 0.000 1.288 172 C CA 0.863 59.938 59.018 0.096 0.000 1.722 172 C CB -0.511 27.239 27.740 0.017 0.000 2.017 172 C HN 0.537 nan 8.230 nan 0.000 0.488 173 V N -1.706 118.162 119.914 -0.077 0.000 3.078 173 V HA 0.303 4.423 4.120 0.000 0.000 0.344 173 V C 0.762 176.686 176.094 -0.284 0.000 1.409 173 V CA 0.701 62.913 62.300 -0.147 0.000 1.146 173 V CB -1.403 30.464 31.823 0.074 0.000 1.126 173 V HN 0.527 nan 8.190 nan 0.000 0.513 174 T N -1.460 112.845 114.554 -0.414 0.000 3.669 174 T HA -0.101 4.249 4.350 0.000 0.000 0.371 174 T C 0.187 174.720 174.700 -0.278 0.000 0.763 174 T CA 1.405 63.269 62.100 -0.393 0.000 1.877 174 T CB -2.457 66.067 68.868 -0.572 0.000 1.799 174 T HN 2.410 nan 8.240 nan 0.000 0.720 175 A N -0.283 122.357 122.820 -0.299 0.000 2.593 175 A HA 0.750 5.070 4.320 0.000 0.000 0.290 175 A C -0.427 176.936 177.584 -0.369 0.000 1.126 175 A CA -1.078 50.713 52.037 -0.410 0.000 0.695 175 A CB 1.202 19.732 19.000 -0.783 0.000 1.290 175 A HN 0.354 nan 8.150 nan 0.000 0.414 176 E N 0.383 120.318 120.200 -0.442 0.000 2.349 176 E HA 0.266 4.616 4.350 0.000 0.000 0.262 176 E C 1.144 177.416 176.600 -0.547 0.000 1.088 176 E CA 0.489 56.582 56.400 -0.512 0.000 0.899 176 E CB 0.922 30.114 29.700 -0.847 0.000 1.044 176 E HN 0.785 nan 8.360 nan 0.000 0.420 177 T N -1.534 112.764 114.554 -0.427 0.000 2.833 177 T HA -0.189 4.161 4.350 0.000 0.000 0.269 177 T C 1.381 175.953 174.700 -0.213 0.000 1.054 177 T CA 1.559 63.476 62.100 -0.305 0.000 1.135 177 T CB -0.372 68.366 68.868 -0.216 0.000 0.869 177 T HN 0.620 nan 8.240 nan 0.000 0.466 178 H N 0.287 119.293 119.070 -0.107 0.000 2.547 178 H HA 0.309 4.865 4.556 -0.000 0.000 0.266 178 H C 1.374 176.668 175.328 -0.057 0.000 0.988 178 H CA 0.494 56.499 56.048 -0.071 0.000 1.147 178 H CB -0.096 29.625 29.762 -0.068 0.000 1.365 178 H HN 0.478 nan 8.280 nan 0.000 0.589 179 E N 1.316 121.365 120.200 -0.251 0.000 2.276 179 E HA 0.045 4.395 4.350 0.000 0.000 0.193 179 E C 0.786 177.359 176.600 -0.045 0.000 0.983 179 E CA 0.385 56.705 56.400 -0.133 0.000 0.861 179 E CB 0.912 30.399 29.700 -0.355 0.000 0.817 179 E HN 0.355 nan 8.360 nan 0.000 0.485 180 V N -1.107 118.769 119.914 -0.064 0.000 2.769 180 V HA 0.450 4.570 4.120 0.000 0.000 0.312 180 V C -0.030 176.197 176.094 0.222 0.000 1.058 180 V CA -1.151 61.211 62.300 0.103 0.000 0.952 180 V CB 1.839 33.755 31.823 0.155 0.000 1.019 180 V HN -0.021 nan 8.190 nan 0.000 0.445 181 S N 2.947 118.857 115.700 0.351 0.000 2.562 181 S HA 0.495 4.965 4.470 0.000 0.000 0.281 181 S C 1.391 176.236 174.600 0.407 0.000 1.333 181 S CA 0.173 58.590 58.200 0.361 0.000 1.052 181 S CB 1.038 64.483 63.200 0.408 0.000 0.884 181 S HN 1.764 nan 8.310 nan 0.000 0.506 182 A N 4.634 127.629 122.820 0.292 0.000 1.898 182 A HA -0.011 4.309 4.320 0.000 0.000 0.216 182 A C 2.033 179.804 177.584 0.311 0.000 1.181 182 A CA 1.558 53.743 52.037 0.247 0.000 0.620 182 A CB -0.985 18.083 19.000 0.113 0.000 0.819 182 A HN 0.982 nan 8.150 nan 0.000 0.442 183 L N -1.451 119.998 121.223 0.378 0.000 2.013 183 L HA -0.185 4.155 4.340 0.000 0.000 0.212 183 L C 2.239 179.357 176.870 0.413 0.000 1.073 183 L CA 2.603 57.698 54.840 0.426 0.000 0.753 183 L CB -0.683 41.626 42.059 0.417 0.000 0.890 183 L HN 0.668 nan 8.230 nan 0.000 0.432 184 W N -0.730 120.742 121.300 0.287 0.000 2.381 184 W HA -0.251 4.409 4.660 0.000 0.000 0.301 184 W C 2.330 179.106 176.519 0.428 0.000 1.205 184 W CA 1.747 59.284 57.345 0.319 0.000 1.285 184 W CB -0.615 29.008 29.460 0.271 0.000 1.133 184 W HN 0.292 nan 8.180 nan 0.000 0.521 185 F N 0.882 120.915 119.950 0.139 0.000 2.102 185 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 185 F C 2.138 177.846 175.800 -0.152 0.000 1.105 185 F CA 2.324 60.194 58.000 -0.216 0.000 1.239 185 F CB -0.800 38.200 39.000 -0.001 0.000 0.991 185 F HN -0.180 nan 8.300 nan 0.000 0.474 186 L N -1.117 120.119 121.223 0.021 0.000 2.079 186 L HA -0.241 4.099 4.340 0.000 0.000 0.210 186 L C 2.311 179.109 176.870 -0.119 0.000 1.081 186 L CA 1.807 56.608 54.840 -0.065 0.000 0.752 186 L CB -1.015 41.047 42.059 0.005 0.000 0.896 186 L HN 0.491 nan 8.230 nan 0.000 0.433 187 W N 0.019 121.197 121.300 -0.204 0.000 2.355 187 W HA -0.303 4.357 4.660 0.000 0.000 0.309 187 W C 2.646 178.957 176.519 -0.346 0.000 1.206 187 W CA 1.509 58.720 57.345 -0.223 0.000 1.284 187 W CB -0.702 28.660 29.460 -0.163 0.000 1.145 187 W HN 0.124 nan 8.180 nan 0.000 0.502 188 Y N 0.625 120.436 120.300 -0.816 0.000 2.151 188 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 188 Y C 2.300 177.619 175.900 -0.967 0.000 1.166 188 Y CA 2.932 60.331 58.100 -1.169 0.000 1.163 188 Y CB -0.796 36.953 38.460 -1.186 0.000 0.974 188 Y HN -0.116 nan 8.280 nan 0.000 0.511 189 V N 0.915 120.382 119.914 -0.744 0.000 2.323 189 V HA -0.236 3.884 4.120 0.000 0.000 0.244 189 V C 2.514 178.266 176.094 -0.571 0.000 1.041 189 V CA 2.091 64.041 62.300 -0.585 0.000 1.025 189 V CB -0.608 30.980 31.823 -0.392 0.000 0.656 189 V HN 0.323 nan 8.190 nan 0.000 0.451 190 K N 1.213 121.310 120.400 -0.505 0.000 2.103 190 K HA -0.268 4.052 4.320 0.000 0.000 0.207 190 K C 2.068 178.333 176.600 -0.558 0.000 1.048 190 K CA 2.368 58.400 56.287 -0.424 0.000 0.930 190 K CB -0.207 32.122 32.500 -0.286 0.000 0.716 190 K HN 0.717 nan 8.250 nan 0.000 0.444 191 Q N -0.774 118.536 119.800 -0.817 0.000 2.482 191 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 191 Q C 1.463 176.964 176.000 -0.831 0.000 0.961 191 Q CA 0.996 56.326 55.803 -0.787 0.000 0.945 191 Q CB -0.423 27.671 28.738 -1.073 0.000 1.012 191 Q HN 0.163 nan 8.270 nan 0.000 0.515 192 C N 0.033 118.697 119.300 -1.060 0.000 2.791 192 C HA 0.593 5.053 4.460 0.000 0.000 0.270 192 C C 1.544 175.819 174.990 -1.192 0.000 1.257 192 C CA 0.168 58.187 59.018 -1.665 0.000 1.699 192 C CB -0.800 25.943 27.740 -1.661 0.000 1.904 192 C HN 0.836 nan 8.230 nan 0.000 0.603 193 G N 0.087 108.501 108.800 -0.643 0.000 2.159 193 G HA2 0.298 4.258 3.960 0.000 0.000 0.227 193 G HA3 0.298 4.258 3.960 0.000 0.000 0.227 193 G C 0.439 175.168 174.900 -0.286 0.000 0.986 193 G CA -0.008 44.868 45.100 -0.373 0.000 0.651 193 G HN 1.642 nan 8.290 nan 0.000 0.523 194 G N -2.117 106.494 108.800 -0.314 0.000 2.603 194 G HA2 0.341 4.301 3.960 0.000 0.000 0.686 194 G HA3 0.341 4.301 3.960 0.000 0.000 0.686 194 G C 0.975 175.805 174.900 -0.117 0.000 1.286 194 G CA 0.897 45.884 45.100 -0.189 0.000 0.871 194 G HN 1.811 nan 8.290 nan 0.000 0.568 195 T N -2.689 111.847 114.554 -0.031 0.000 2.746 195 T HA -0.113 4.237 4.350 0.000 0.000 0.267 195 T C 2.359 177.010 174.700 -0.081 0.000 1.039 195 T CA 2.938 65.056 62.100 0.030 0.000 1.142 195 T CB -0.810 68.125 68.868 0.112 0.000 0.866 195 T HN 0.961 nan 8.240 nan 0.000 0.444 196 T N 1.583 116.099 114.554 -0.063 0.000 2.643 196 T HA -0.055 4.295 4.350 0.000 0.000 0.264 196 T C 2.090 176.712 174.700 -0.130 0.000 1.045 196 T CA 1.529 63.551 62.100 -0.131 0.000 1.155 196 T CB -0.377 68.475 68.868 -0.026 0.000 0.863 196 T HN 0.309 nan 8.240 nan 0.000 0.420 197 R N 0.985 121.439 120.500 -0.077 0.000 2.103 197 R HA 0.019 4.359 4.340 0.000 0.000 0.242 197 R C 2.191 178.507 176.300 0.027 0.000 1.142 197 R CA 1.405 57.492 56.100 -0.023 0.000 0.960 197 R CB -0.910 29.364 30.300 -0.043 0.000 0.858 197 R HN 0.510 nan 8.270 nan 0.000 0.439 198 I N -0.034 120.515 120.570 -0.034 0.000 2.500 198 I HA -0.122 4.048 4.170 0.000 0.000 0.252 198 I C 1.508 177.684 176.117 0.098 0.000 1.142 198 I CA 0.983 62.319 61.300 0.058 0.000 1.451 198 I CB 0.067 38.067 38.000 0.000 0.000 1.093 198 I HN 0.325 nan 8.210 nan 0.000 0.430 199 I N -2.141 118.415 120.570 -0.024 0.000 3.030 199 I HA 0.127 4.298 4.170 0.000 0.000 0.270 199 I C 0.972 177.002 176.117 -0.144 0.000 1.211 199 I CA 0.143 61.387 61.300 -0.094 0.000 1.479 199 I CB -0.479 37.340 38.000 -0.302 0.000 1.105 199 I HN -0.122 nan 8.210 nan 0.000 0.447 200 S N 1.370 116.981 115.700 -0.150 0.000 2.565 200 S HA 0.234 4.704 4.470 0.000 0.000 0.276 200 S C 1.056 175.612 174.600 -0.074 0.000 1.326 200 S CA -0.065 58.056 58.200 -0.132 0.000 1.045 200 S CB 1.292 64.419 63.200 -0.122 0.000 0.918 200 S HN 0.370 nan 8.310 nan 0.000 0.505 201 T N 2.329 116.842 114.554 -0.067 0.000 2.764 201 T HA 0.009 4.359 4.350 0.000 0.000 0.243 201 T C 0.658 175.321 174.700 -0.062 0.000 1.065 201 T CA 0.660 62.719 62.100 -0.068 0.000 1.219 201 T CB -0.372 68.459 68.868 -0.061 0.000 0.918 201 T HN 0.614 nan 8.240 nan 0.000 0.409 202 T N 3.693 118.217 114.554 -0.051 0.000 2.822 202 T HA 0.101 4.451 4.350 0.000 0.000 0.288 202 T C 0.679 175.355 174.700 -0.041 0.000 0.991 202 T CA 0.487 62.562 62.100 -0.040 0.000 1.176 202 T CB -0.281 68.570 68.868 -0.029 0.000 0.951 202 T HN 0.541 nan 8.240 nan 0.000 0.526 203 N N 0.930 119.608 118.700 -0.037 0.000 2.818 203 N HA -0.135 4.605 4.740 0.000 0.000 0.250 203 N C 0.047 175.544 175.510 -0.022 0.000 1.108 203 N CA 1.362 54.396 53.050 -0.027 0.000 0.745 203 N CB -1.098 37.377 38.487 -0.019 0.000 1.104 203 N HN 0.976 nan 8.380 nan 0.000 0.557 204 G N -3.052 105.728 108.800 -0.033 0.000 2.827 204 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 204 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 204 G C 0.872 175.747 174.900 -0.042 0.000 1.362 204 G CA -0.036 45.062 45.100 -0.005 0.000 0.809 204 G HN 0.347 nan 8.290 nan 0.000 0.522 205 G N -1.053 107.753 108.800 0.009 0.000 2.509 205 G HA2 0.066 4.026 3.960 0.000 0.000 0.218 205 G HA3 0.066 4.026 3.960 0.000 0.000 0.218 205 G C 1.124 175.952 174.900 -0.121 0.000 1.124 205 G CA 0.941 45.942 45.100 -0.165 0.000 0.776 205 G HN 0.397 nan 8.290 nan 0.000 0.547 206 Q N -0.427 119.317 119.800 -0.092 0.000 2.198 206 Q HA 0.262 4.602 4.340 0.000 0.000 0.209 206 Q C 1.680 177.618 176.000 -0.102 0.000 0.848 206 Q CA -0.154 55.554 55.803 -0.160 0.000 0.974 206 Q CB 0.644 29.181 28.738 -0.334 0.000 1.115 206 Q HN 0.588 nan 8.270 nan 0.000 0.494 207 E N 0.544 120.687 120.200 -0.096 0.000 2.130 207 E HA -0.149 4.201 4.350 0.000 0.000 0.196 207 E C -0.009 176.522 176.600 -0.115 0.000 0.998 207 E CA 0.936 57.280 56.400 -0.093 0.000 0.806 207 E CB 0.380 30.021 29.700 -0.098 0.000 0.738 207 E HN 0.155 nan 8.360 nan 0.000 0.459 208 R N -1.354 119.056 120.500 -0.150 0.000 2.817 208 R HA 0.468 4.808 4.340 0.000 0.000 0.268 208 R C -1.128 174.941 176.300 -0.384 0.000 1.027 208 R CA -0.737 55.179 56.100 -0.306 0.000 0.928 208 R CB 1.894 31.994 30.300 -0.335 0.000 1.228 208 R HN -0.193 nan 8.270 nan 0.000 0.469 209 K N 0.372 120.375 120.400 -0.660 0.000 2.480 209 K HA 0.438 4.758 4.320 0.000 0.000 0.258 209 K C -1.272 174.987 176.600 -0.569 0.000 0.990 209 K CA -0.693 55.222 56.287 -0.621 0.000 0.857 209 K CB 1.632 33.837 32.500 -0.492 0.000 1.384 209 K HN 0.235 nan 8.250 nan 0.000 0.446 210 F N 1.251 121.149 119.950 -0.086 0.000 2.438 210 F HA 0.146 4.673 4.527 0.000 0.000 0.356 210 F C 0.478 176.344 175.800 0.110 0.000 1.099 210 F CA -0.945 57.053 58.000 -0.004 0.000 1.185 210 F CB 0.862 39.834 39.000 -0.045 0.000 1.115 210 F HN 0.015 nan 8.300 nan 0.000 0.526 211 V N 4.010 124.135 119.914 0.353 0.000 2.539 211 V HA 0.151 4.271 4.120 0.000 0.000 0.300 211 V C 1.038 177.052 176.094 -0.133 0.000 1.019 211 V CA 1.386 63.809 62.300 0.206 0.000 1.160 211 V CB -0.185 31.727 31.823 0.147 0.000 0.901 211 V HN 1.142 nan 8.190 nan 0.000 0.481 212 G N 3.075 111.437 108.800 -0.731 0.000 2.241 212 G HA2 0.150 4.111 3.960 0.000 0.000 0.244 212 G HA3 0.150 4.111 3.960 0.000 0.000 0.244 212 G C 0.803 175.177 174.900 -0.876 0.000 0.998 212 G CA -0.077 44.251 45.100 -1.287 0.000 0.621 212 G HN 2.503 nan 8.290 nan 0.000 0.519 213 G N -1.486 107.148 108.800 -0.276 0.000 2.592 213 G HA2 0.425 4.385 3.960 0.000 0.000 0.685 213 G HA3 0.425 4.385 3.960 0.000 0.000 0.685 213 G C 0.739 175.674 174.900 0.058 0.000 1.278 213 G CA 0.870 45.978 45.100 0.014 0.000 0.822 213 G HN 1.837 nan 8.290 nan 0.000 0.652 214 S N -0.007 115.776 115.700 0.138 0.000 2.453 214 S HA 0.113 4.583 4.470 0.000 0.000 0.231 214 S C 2.524 177.132 174.600 0.014 0.000 1.005 214 S CA 1.723 60.009 58.200 0.144 0.000 0.949 214 S CB -0.057 63.266 63.200 0.205 0.000 0.774 214 S HN 2.152 nan 8.310 nan 0.000 0.510 215 G N 1.352 110.166 108.800 0.024 0.000 2.479 215 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 215 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 215 G C 1.444 176.326 174.900 -0.030 0.000 1.115 215 G CA 0.659 45.774 45.100 0.025 0.000 0.757 215 G HN 0.633 nan 8.290 nan 0.000 0.560 216 Q N -0.258 119.491 119.800 -0.084 0.000 2.226 216 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 216 Q C 2.761 178.677 176.000 -0.141 0.000 0.975 216 Q CA 1.096 56.827 55.803 -0.121 0.000 0.866 216 Q CB -0.172 28.466 28.738 -0.165 0.000 0.915 216 Q HN 0.446 nan 8.270 nan 0.000 0.440 217 V N 0.231 120.040 119.914 -0.174 0.000 2.295 217 V HA -0.263 3.857 4.120 0.000 0.000 0.246 217 V C 2.094 178.130 176.094 -0.098 0.000 1.049 217 V CA 2.102 64.294 62.300 -0.180 0.000 1.024 217 V CB -0.487 31.213 31.823 -0.205 0.000 0.648 217 V HN 0.287 nan 8.190 nan 0.000 0.447 218 S N -0.733 114.935 115.700 -0.054 0.000 2.395 218 S HA -0.139 4.331 4.470 0.000 0.000 0.225 218 S C 1.901 176.483 174.600 -0.031 0.000 1.027 218 S CA 1.110 59.294 58.200 -0.027 0.000 0.965 218 S CB -0.194 63.011 63.200 0.010 0.000 0.812 218 S HN 0.671 nan 8.310 nan 0.000 0.482 219 E N 1.247 121.429 120.200 -0.030 0.000 2.077 219 E HA -0.106 4.244 4.350 0.000 0.000 0.193 219 E C 2.349 178.921 176.600 -0.046 0.000 0.989 219 E CA 0.903 57.285 56.400 -0.029 0.000 0.800 219 E CB -0.071 29.612 29.700 -0.028 0.000 0.746 219 E HN 0.352 nan 8.360 nan 0.000 0.452 220 R N 0.250 120.711 120.500 -0.065 0.000 2.092 220 R HA -0.061 4.279 4.340 0.000 0.000 0.231 220 R C 2.399 178.658 176.300 -0.067 0.000 1.119 220 R CA 1.016 57.075 56.100 -0.069 0.000 0.970 220 R CB -0.239 30.010 30.300 -0.086 0.000 0.864 220 R HN 0.211 nan 8.270 nan 0.000 0.440 221 I N 0.633 121.161 120.570 -0.070 0.000 2.226 221 I HA -0.300 3.870 4.170 0.000 0.000 0.245 221 I C 2.691 178.759 176.117 -0.082 0.000 1.100 221 I CA 1.156 62.411 61.300 -0.075 0.000 1.374 221 I CB -0.238 37.722 38.000 -0.067 0.000 1.057 221 I HN 0.212 nan 8.210 nan 0.000 0.413 222 M N 1.023 120.586 119.600 -0.063 0.000 2.082 222 M HA -0.282 4.198 4.480 0.000 0.000 0.258 222 M C 1.803 178.066 176.300 -0.061 0.000 1.069 222 M CA 2.082 57.347 55.300 -0.059 0.000 1.102 222 M CB -0.257 32.321 32.600 -0.037 0.000 1.336 222 M HN 0.154 nan 8.290 nan 0.000 0.404 223 D N 0.692 121.060 120.400 -0.053 0.000 2.127 223 D HA -0.215 4.425 4.640 0.000 0.000 0.190 223 D C 2.025 178.290 176.300 -0.058 0.000 1.000 223 D CA 1.748 55.720 54.000 -0.047 0.000 0.839 223 D CB -0.729 40.047 40.800 -0.040 0.000 0.955 223 D HN 0.441 nan 8.370 nan 0.000 0.446 224 L N 0.126 121.305 121.223 -0.073 0.000 2.129 224 L HA -0.159 4.181 4.340 0.000 0.000 0.212 224 L C 2.367 179.133 176.870 -0.173 0.000 1.087 224 L CA 0.684 55.468 54.840 -0.093 0.000 0.757 224 L CB -0.292 41.710 42.059 -0.094 0.000 0.896 224 L HN 0.061 nan 8.230 nan 0.000 0.434 225 L N -1.107 119.996 121.223 -0.200 0.000 2.558 225 L HA 0.137 4.477 4.340 0.000 0.000 0.225 225 L C 1.696 178.490 176.870 -0.126 0.000 1.128 225 L CA 0.273 54.953 54.840 -0.266 0.000 0.868 225 L CB -0.592 41.328 42.059 -0.233 0.000 1.006 225 L HN 0.427 nan 8.230 nan 0.000 0.454 226 G N 2.037 110.791 108.800 -0.076 0.000 2.651 226 G HA2 -0.441 3.519 3.960 0.000 0.000 0.315 226 G HA3 -0.441 3.519 3.960 0.000 0.000 0.315 226 G C 0.535 175.419 174.900 -0.025 0.000 1.258 226 G CA 0.580 45.660 45.100 -0.034 0.000 1.002 226 G HN 0.537 nan 8.290 nan 0.000 0.551 227 D N 0.831 121.228 120.400 -0.005 0.000 2.336 227 D HA 0.112 4.752 4.640 0.000 0.000 0.228 227 D C 1.955 178.263 176.300 0.014 0.000 1.120 227 D CA 0.180 54.184 54.000 0.006 0.000 0.839 227 D CB -0.207 40.603 40.800 0.017 0.000 0.932 227 D HN 0.608 nan 8.370 nan 0.000 0.509 228 R N -0.112 120.388 120.500 0.001 0.000 2.189 228 R HA 0.068 4.408 4.340 0.000 0.000 0.223 228 R C 0.476 176.763 176.300 -0.021 0.000 1.092 228 R CA 0.347 56.449 56.100 0.003 0.000 0.989 228 R CB 0.226 30.520 30.300 -0.009 0.000 0.876 228 R HN 0.059 nan 8.270 nan 0.000 0.457 229 V N 3.352 123.246 119.914 -0.033 0.000 2.389 229 V HA 0.065 4.185 4.120 0.000 0.000 0.264 229 V C -0.104 175.970 176.094 -0.035 0.000 1.049 229 V CA -0.150 62.123 62.300 -0.044 0.000 0.932 229 V CB 1.082 32.878 31.823 -0.045 0.000 1.011 229 V HN 0.061 nan 8.190 nan 0.000 0.475 230 K N 6.812 127.179 120.400 -0.056 0.000 2.281 230 K HA 0.529 4.849 4.320 0.000 0.000 0.272 230 K C -0.625 175.942 176.600 -0.056 0.000 1.048 230 K CA -0.279 55.983 56.287 -0.041 0.000 0.898 230 K CB 1.657 34.127 32.500 -0.049 0.000 1.128 230 K HN 0.482 nan 8.250 nan 0.000 0.460 231 L N 1.535 122.737 121.223 -0.035 0.000 2.421 231 L HA 0.199 4.539 4.340 0.000 0.000 0.263 231 L C 0.731 177.574 176.870 -0.045 0.000 1.122 231 L CA -0.344 54.470 54.840 -0.044 0.000 0.804 231 L CB 0.265 42.307 42.059 -0.027 0.000 1.150 231 L HN 0.677 nan 8.230 nan 0.000 0.457 232 E N 0.104 120.262 120.200 -0.070 0.000 2.476 232 E HA -0.239 4.111 4.350 0.000 0.000 0.251 232 E C -0.388 176.172 176.600 -0.067 0.000 1.130 232 E CA 0.296 56.654 56.400 -0.071 0.000 0.736 232 E CB -0.966 28.713 29.700 -0.035 0.000 1.298 232 E HN 0.386 nan 8.360 nan 0.000 0.400 233 R N 0.216 120.661 120.500 -0.093 0.000 3.057 233 R HA 0.234 4.574 4.340 0.000 0.000 0.291 233 R C -2.680 173.546 176.300 -0.123 0.000 1.394 233 R CA -2.037 54.015 56.100 -0.080 0.000 1.630 233 R CB 0.490 30.745 30.300 -0.075 0.000 1.268 233 R HN -0.003 nan 8.270 nan 0.000 0.621 234 P HA -0.017 nan 4.420 nan 0.000 0.266 234 P C -0.280 176.991 177.300 -0.049 0.000 1.215 234 P CA -0.056 62.953 63.100 -0.152 0.000 0.763 234 P CB 0.793 32.424 31.700 -0.115 0.000 0.806 235 V N 5.787 125.679 119.914 -0.036 0.000 2.585 235 V HA -0.003 4.117 4.120 0.000 0.000 0.296 235 V C 1.770 177.884 176.094 0.034 0.000 1.035 235 V CA 0.580 62.877 62.300 -0.005 0.000 1.084 235 V CB 0.084 31.892 31.823 -0.025 0.000 0.953 235 V HN 0.531 nan 8.190 nan 0.000 0.483 236 I N 1.752 122.353 120.570 0.052 0.000 4.288 236 I HA 0.454 4.624 4.170 0.000 0.000 0.331 236 I C 0.026 176.234 176.117 0.153 0.000 1.322 236 I CA 0.051 61.410 61.300 0.099 0.000 1.149 236 I CB 0.516 38.553 38.000 0.061 0.000 1.112 236 I HN 0.507 nan 8.210 nan 0.000 0.403 237 Y N 1.746 121.993 120.300 -0.088 0.000 2.436 237 Y HA 0.678 5.228 4.550 -0.000 0.000 0.327 237 Y C -1.907 173.904 175.900 -0.149 0.000 1.138 237 Y CA -1.304 56.725 58.100 -0.118 0.000 1.042 237 Y CB 1.662 40.085 38.460 -0.061 0.000 1.302 237 Y HN -0.032 nan 8.280 nan 0.000 0.439 238 I N 5.918 126.001 120.570 -0.811 0.000 2.478 238 I HA 0.276 4.446 4.170 0.000 0.000 0.287 238 I C -1.423 174.296 176.117 -0.664 0.000 1.042 238 I CA -0.693 60.258 61.300 -0.582 0.000 1.067 238 I CB 1.810 39.599 38.000 -0.351 0.000 1.233 238 I HN 0.546 nan 8.210 nan 0.000 0.431 239 D N 6.333 126.456 120.400 -0.463 0.000 2.344 239 D HA 0.274 4.914 4.640 0.000 0.000 0.239 239 D C -0.287 175.968 176.300 -0.076 0.000 1.064 239 D CA -0.148 53.696 54.000 -0.261 0.000 0.829 239 D CB 1.718 42.466 40.800 -0.088 0.000 1.129 239 D HN 0.530 nan 8.370 nan 0.000 0.506 240 Q N 1.872 121.654 119.800 -0.030 0.000 2.157 240 Q HA 0.078 4.418 4.340 0.000 0.000 0.229 240 Q C 1.183 177.186 176.000 0.006 0.000 0.827 240 Q CA -0.024 55.776 55.803 -0.005 0.000 1.055 240 Q CB 0.918 29.664 28.738 0.012 0.000 1.157 240 Q HN 0.567 nan 8.270 nan 0.000 0.482 241 T N -2.648 111.915 114.554 0.015 0.000 3.014 241 T HA 0.107 4.457 4.350 0.000 0.000 0.263 241 T C 1.098 175.808 174.700 0.018 0.000 1.078 241 T CA 0.294 62.408 62.100 0.024 0.000 1.135 241 T CB 0.357 69.249 68.868 0.041 0.000 0.895 241 T HN 0.054 nan 8.240 nan 0.000 0.480 242 R N 0.359 120.868 120.500 0.014 0.000 2.730 242 R HA 0.458 4.798 4.340 0.000 0.000 0.228 242 R C 1.758 178.055 176.300 -0.006 0.000 1.312 242 R CA -0.615 55.490 56.100 0.009 0.000 1.093 242 R CB 0.501 30.810 30.300 0.016 0.000 1.583 242 R HN 0.149 nan 8.270 nan 0.000 0.535 243 E N 0.587 120.782 120.200 -0.009 0.000 2.051 243 E HA -0.124 4.226 4.350 0.000 0.000 0.192 243 E C -0.253 176.323 176.600 -0.039 0.000 0.991 243 E CA 1.098 57.485 56.400 -0.021 0.000 0.799 243 E CB 0.180 29.871 29.700 -0.015 0.000 0.748 243 E HN 0.266 nan 8.360 nan 0.000 0.449 244 N N 0.181 118.862 118.700 -0.031 0.000 2.417 244 N HA 0.178 4.918 4.740 0.000 0.000 0.300 244 N C -1.041 174.451 175.510 -0.030 0.000 1.102 244 N CA -0.399 52.626 53.050 -0.042 0.000 0.886 244 N CB 2.087 40.560 38.487 -0.024 0.000 1.203 244 N HN -0.145 nan 8.380 nan 0.000 0.496 245 V N 2.367 122.256 119.914 -0.042 0.000 2.585 245 V HA 0.122 4.242 4.120 0.000 0.000 0.296 245 V C 0.509 176.610 176.094 0.011 0.000 1.035 245 V CA -0.090 62.198 62.300 -0.019 0.000 1.084 245 V CB 0.008 31.819 31.823 -0.020 0.000 0.953 245 V HN 0.373 nan 8.190 nan 0.000 0.483 246 L N 5.530 126.762 121.223 0.015 0.000 2.307 246 L HA 0.631 4.971 4.340 0.000 0.000 0.284 246 L C -0.587 176.308 176.870 0.041 0.000 1.023 246 L CA -0.426 54.445 54.840 0.052 0.000 0.810 246 L CB 1.972 44.079 42.059 0.080 0.000 1.231 246 L HN 0.395 nan 8.230 nan 0.000 0.423 247 V N 2.844 122.820 119.914 0.103 0.000 2.482 247 V HA 0.353 4.473 4.120 0.000 0.000 0.295 247 V C -0.417 175.792 176.094 0.192 0.000 1.026 247 V CA -0.641 61.718 62.300 0.097 0.000 0.856 247 V CB 1.745 33.613 31.823 0.076 0.000 1.001 247 V HN 0.730 nan 8.190 nan 0.000 0.424 248 E N 3.053 123.368 120.200 0.193 0.000 2.179 248 E HA 0.649 4.999 4.350 0.000 0.000 0.275 248 E C -0.178 176.503 176.600 0.135 0.000 0.945 248 E CA -0.448 56.070 56.400 0.198 0.000 0.792 248 E CB 1.886 31.714 29.700 0.212 0.000 1.125 248 E HN 0.813 nan 8.360 nan 0.000 0.397 249 T N 1.089 115.718 114.554 0.125 0.000 2.936 249 T HA 0.176 4.526 4.350 0.000 0.000 0.282 249 T C 0.993 175.671 174.700 -0.037 0.000 1.003 249 T CA -0.823 61.307 62.100 0.051 0.000 1.005 249 T CB 1.090 70.005 68.868 0.078 0.000 1.097 249 T HN 0.462 nan 8.240 nan 0.000 0.532 250 L N 1.587 122.768 121.223 -0.070 0.000 2.083 250 L HA 0.020 4.360 4.340 0.000 0.000 0.209 250 L C 2.132 178.811 176.870 -0.319 0.000 1.083 250 L CA 2.106 56.855 54.840 -0.151 0.000 0.752 250 L CB -1.188 40.830 42.059 -0.067 0.000 0.899 250 L HN 0.915 nan 8.230 nan 0.000 0.433 251 N N -3.112 115.476 118.700 -0.187 0.000 2.521 251 N HA -0.167 4.573 4.740 0.000 0.000 0.188 251 N C 0.090 175.557 175.510 -0.072 0.000 1.146 251 N CA 0.661 53.628 53.050 -0.138 0.000 0.893 251 N CB -0.172 38.316 38.487 0.002 0.000 0.975 251 N HN 0.511 nan 8.380 nan 0.000 0.451 252 H N -2.112 116.974 119.070 0.026 0.000 3.819 252 H HA -0.114 4.442 4.556 0.000 0.000 0.150 252 H C -0.678 174.657 175.328 0.011 0.000 0.791 252 H CA 0.600 56.654 56.048 0.009 0.000 1.246 252 H CB -1.567 28.189 29.762 -0.011 0.000 0.824 252 H HN 0.519 nan 8.280 nan 0.000 0.490 253 E N 0.883 121.150 120.200 0.112 0.000 2.436 253 E HA 0.270 4.620 4.350 0.000 0.000 0.262 253 E C 0.338 176.969 176.600 0.052 0.000 1.063 253 E CA 0.350 56.779 56.400 0.048 0.000 0.944 253 E CB 0.618 30.380 29.700 0.103 0.000 0.950 253 E HN 0.059 nan 8.360 nan 0.000 0.444 254 M N 2.323 121.835 119.600 -0.148 0.000 2.326 254 M HA 0.335 4.815 4.480 0.000 0.000 0.292 254 M C -2.106 174.028 176.300 -0.276 0.000 1.081 254 M CA -0.323 54.943 55.300 -0.057 0.000 0.919 254 M CB 1.243 33.822 32.600 -0.036 0.000 1.634 254 M HN 0.364 nan 8.290 nan 0.000 0.451 255 Y N 1.581 121.898 120.300 0.029 0.000 2.462 255 Y HA 0.605 5.155 4.550 0.000 0.000 0.346 255 Y C -0.433 175.477 175.900 0.018 0.000 0.976 255 Y CA -0.740 57.372 58.100 0.020 0.000 1.044 255 Y CB 1.986 40.455 38.460 0.016 0.000 1.230 255 Y HN 0.551 nan 8.280 nan 0.000 0.455 256 E N 1.616 121.898 120.200 0.138 0.000 2.199 256 E HA 0.848 5.198 4.350 0.000 0.000 0.269 256 E C -1.205 175.443 176.600 0.080 0.000 0.899 256 E CA -0.896 55.553 56.400 0.082 0.000 0.772 256 E CB 2.088 31.810 29.700 0.037 0.000 1.155 256 E HN 0.716 nan 8.360 nan 0.000 0.408 257 A N 2.304 125.154 122.820 0.049 0.000 2.594 257 A HA 0.357 4.677 4.320 0.000 0.000 0.291 257 A C -0.062 177.508 177.584 -0.023 0.000 1.105 257 A CA -0.650 51.411 52.037 0.040 0.000 0.694 257 A CB 1.314 20.356 19.000 0.070 0.000 1.291 257 A HN 0.599 nan 8.150 nan 0.000 0.410 258 K N -0.752 119.625 120.400 -0.038 0.000 2.167 258 K HA 0.111 4.431 4.320 0.000 0.000 0.203 258 K C -0.658 175.624 176.600 -0.529 0.000 1.052 258 K CA 1.495 57.630 56.287 -0.254 0.000 0.956 258 K CB -0.079 32.319 32.500 -0.169 0.000 0.735 258 K HN 0.590 nan 8.250 nan 0.000 0.451 259 Y N -1.420 118.906 120.300 0.044 0.000 2.615 259 Y HA 0.432 4.982 4.550 0.000 0.000 0.341 259 Y C -0.646 175.282 175.900 0.047 0.000 1.089 259 Y CA -1.348 56.794 58.100 0.070 0.000 1.049 259 Y CB 1.756 40.254 38.460 0.064 0.000 1.296 259 Y HN -0.435 nan 8.280 nan 0.000 0.470 260 V N 2.728 122.782 119.914 0.233 0.000 2.735 260 V HA 0.494 4.614 4.120 0.000 0.000 0.310 260 V C -0.764 175.374 176.094 0.073 0.000 1.061 260 V CA -0.890 61.472 62.300 0.103 0.000 0.913 260 V CB 2.267 34.117 31.823 0.045 0.000 1.005 260 V HN 0.535 nan 8.190 nan 0.000 0.428 261 I N 2.601 123.183 120.570 0.020 0.000 2.355 261 I HA 0.324 4.494 4.170 0.000 0.000 0.288 261 I C 0.244 176.346 176.117 -0.026 0.000 0.999 261 I CA -0.191 61.099 61.300 -0.017 0.000 1.163 261 I CB 1.852 39.852 38.000 0.001 0.000 1.316 261 I HN 0.590 nan 8.210 nan 0.000 0.454 262 S N 5.163 120.814 115.700 -0.083 0.000 2.422 262 S HA 0.502 4.972 4.470 0.000 0.000 0.283 262 S C 0.503 175.190 174.600 0.146 0.000 1.163 262 S CA -0.368 57.868 58.200 0.062 0.000 1.054 262 S CB 0.514 63.816 63.200 0.169 0.000 0.967 262 S HN 0.728 nan 8.310 nan 0.000 0.499 263 A N 5.774 128.668 122.820 0.124 0.000 2.749 263 A HA 0.439 4.759 4.320 0.000 0.000 0.299 263 A C 0.270 177.934 177.584 0.133 0.000 1.105 263 A CA -0.653 51.460 52.037 0.127 0.000 0.987 263 A CB -0.359 18.688 19.000 0.080 0.000 1.180 263 A HN 0.893 nan 8.150 nan 0.000 0.528 264 I N -3.751 116.915 120.570 0.159 0.000 2.797 264 I HA 0.685 4.855 4.170 0.000 0.000 0.307 264 I C -2.939 173.272 176.117 0.156 0.000 1.033 264 I CA -3.049 58.341 61.300 0.149 0.000 1.071 264 I CB 1.565 39.654 38.000 0.149 0.000 1.255 264 I HN -0.170 nan 8.210 nan 0.000 0.445 265 P HA 0.120 nan 4.420 nan 0.000 0.264 265 P C -2.165 175.181 177.300 0.077 0.000 1.183 265 P CA -0.566 62.596 63.100 0.105 0.000 0.763 265 P CB -0.016 31.733 31.700 0.081 0.000 0.807 266 P HA -0.229 nan 4.420 nan 0.000 0.216 266 P C 1.616 178.886 177.300 -0.049 0.000 1.157 266 P CA 1.856 64.950 63.100 -0.010 0.000 0.880 266 P CB -0.265 31.401 31.700 -0.056 0.000 0.791 267 T N -1.299 113.202 114.554 -0.088 0.000 2.881 267 T HA -0.069 4.281 4.350 0.000 0.000 0.270 267 T C 1.537 176.216 174.700 -0.035 0.000 1.068 267 T CA 0.733 62.770 62.100 -0.105 0.000 1.131 267 T CB -0.804 67.969 68.868 -0.158 0.000 0.871 267 T HN -0.035 nan 8.240 nan 0.000 0.479 268 L N 0.346 121.579 121.223 0.017 0.000 2.456 268 L HA 0.093 4.433 4.340 0.000 0.000 0.224 268 L C 2.848 179.782 176.870 0.106 0.000 1.148 268 L CA 0.838 55.716 54.840 0.064 0.000 0.825 268 L CB -0.865 41.258 42.059 0.108 0.000 0.937 268 L HN 0.351 nan 8.230 nan 0.000 0.450 269 G N -0.082 108.791 108.800 0.122 0.000 2.499 269 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 269 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 269 G C 1.590 176.620 174.900 0.215 0.000 1.109 269 G CA 0.319 45.548 45.100 0.215 0.000 0.749 269 G HN 0.152 nan 8.290 nan 0.000 0.568 270 M N 0.404 120.057 119.600 0.088 0.000 2.358 270 M HA 0.006 4.486 4.480 0.000 0.000 0.264 270 M C 2.056 178.363 176.300 0.011 0.000 1.064 270 M CA 1.010 56.329 55.300 0.033 0.000 1.093 270 M CB -0.463 32.121 32.600 -0.028 0.000 1.401 270 M HN 0.268 nan 8.290 nan 0.000 0.440 271 K N -0.154 120.276 120.400 0.049 0.000 2.525 271 K HA 0.180 4.500 4.320 0.000 0.000 0.192 271 K C 0.307 176.953 176.600 0.077 0.000 1.029 271 K CA 0.356 56.681 56.287 0.062 0.000 1.029 271 K CB 0.214 32.777 32.500 0.105 0.000 0.814 271 K HN 0.306 nan 8.250 nan 0.000 0.503 272 I N 1.403 121.985 120.570 0.020 0.000 2.404 272 I HA 0.132 4.302 4.170 0.000 0.000 0.293 272 I C 0.174 176.159 176.117 -0.221 0.000 0.992 272 I CA -0.796 60.429 61.300 -0.125 0.000 1.149 272 I CB 1.282 39.046 38.000 -0.393 0.000 1.315 272 I HN 0.065 nan 8.210 nan 0.000 0.446 273 H N 5.959 124.934 119.070 -0.158 0.000 2.580 273 H HA 0.344 4.900 4.556 -0.000 0.000 0.322 273 H C -1.132 174.042 175.328 -0.256 0.000 1.082 273 H CA -0.116 55.924 56.048 -0.013 0.000 1.383 273 H CB 1.178 31.041 29.762 0.168 0.000 1.450 273 H HN 0.318 nan 8.280 nan 0.000 0.505 274 F N 1.773 121.775 119.950 0.087 0.000 2.469 274 F HA 0.182 4.709 4.527 -0.000 0.000 0.332 274 F C 0.461 176.249 175.800 -0.020 0.000 1.103 274 F CA -0.741 57.235 58.000 -0.040 0.000 0.979 274 F CB 1.523 40.511 39.000 -0.021 0.000 1.137 274 F HN 0.474 nan 8.300 nan 0.000 0.463 275 N N 4.197 122.925 118.700 0.047 0.000 2.480 275 N HA 0.436 5.176 4.740 0.000 0.000 0.289 275 N C -3.028 172.514 175.510 0.052 0.000 1.073 275 N CA -2.248 50.849 53.050 0.078 0.000 0.885 275 N CB 2.280 40.837 38.487 0.116 0.000 1.421 275 N HN 0.063 nan 8.380 nan 0.000 0.503 276 P HA 0.297 nan 4.420 nan 0.000 0.273 276 P C -2.625 174.737 177.300 0.103 0.000 1.250 276 P CA -0.918 62.230 63.100 0.079 0.000 0.793 276 P CB -0.401 31.329 31.700 0.050 0.000 1.011 277 P HA 0.065 nan 4.420 nan 0.000 0.269 277 P C 0.091 177.394 177.300 0.004 0.000 1.211 277 P CA 0.288 63.435 63.100 0.079 0.000 0.781 277 P CB 0.171 31.902 31.700 0.051 0.000 0.877 278 L N 3.078 124.252 121.223 -0.081 0.000 2.467 278 L HA 0.167 4.507 4.340 0.000 0.000 0.270 278 L C -1.693 175.112 176.870 -0.108 0.000 1.205 278 L CA -1.617 53.104 54.840 -0.198 0.000 0.828 278 L CB -0.600 41.244 42.059 -0.358 0.000 1.101 278 L HN 0.297 nan 8.230 nan 0.000 0.479 279 P HA -0.051 nan 4.420 nan 0.000 0.267 279 P C 0.699 177.962 177.300 -0.062 0.000 1.200 279 P CA -0.180 62.881 63.100 -0.065 0.000 0.772 279 P CB 0.461 32.125 31.700 -0.061 0.000 0.855 280 M N 2.084 121.660 119.600 -0.039 0.000 2.124 280 M HA -0.263 4.217 4.480 0.000 0.000 0.253 280 M C 1.174 177.474 176.300 0.000 0.000 1.077 280 M CA 2.323 57.610 55.300 -0.022 0.000 1.085 280 M CB -0.342 32.249 32.600 -0.016 0.000 1.320 280 M HN 0.239 nan 8.290 nan 0.000 0.404 281 M N -0.699 118.900 119.600 -0.002 0.000 2.123 281 M HA -0.137 4.343 4.480 0.000 0.000 0.263 281 M C 2.277 178.622 176.300 0.075 0.000 1.069 281 M CA 1.727 57.070 55.300 0.072 0.000 1.133 281 M CB -1.342 31.244 32.600 -0.023 0.000 1.356 281 M HN 0.408 nan 8.290 nan 0.000 0.415 282 R N 0.611 121.079 120.500 -0.053 0.000 2.081 282 R HA -0.188 4.152 4.340 0.000 0.000 0.235 282 R C 2.025 178.231 176.300 -0.158 0.000 1.131 282 R CA 1.923 57.938 56.100 -0.142 0.000 0.960 282 R CB -0.287 29.881 30.300 -0.220 0.000 0.856 282 R HN 0.308 nan 8.270 nan 0.000 0.436 283 N N 0.348 118.970 118.700 -0.130 0.000 2.069 283 N HA -0.255 4.485 4.740 0.000 0.000 0.196 283 N C 1.552 176.986 175.510 -0.126 0.000 1.024 283 N CA 2.215 55.194 53.050 -0.117 0.000 0.869 283 N CB -0.041 38.402 38.487 -0.073 0.000 1.035 283 N HN 0.413 nan 8.380 nan 0.000 0.434 284 Q N -1.235 118.496 119.800 -0.115 0.000 2.204 284 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 284 Q C 2.019 177.753 176.000 -0.442 0.000 0.946 284 Q CA 0.427 56.108 55.803 -0.205 0.000 0.859 284 Q CB -0.115 28.567 28.738 -0.094 0.000 0.946 284 Q HN 0.447 nan 8.270 nan 0.000 0.474 285 M N 1.685 120.995 119.600 -0.484 0.000 2.116 285 M HA -0.212 4.268 4.480 0.000 0.000 0.255 285 M C 1.999 178.050 176.300 -0.415 0.000 1.075 285 M CA 1.727 56.699 55.300 -0.547 0.000 1.087 285 M CB -0.486 31.977 32.600 -0.227 0.000 1.340 285 M HN 0.323 nan 8.290 nan 0.000 0.402 286 I N -2.261 118.130 120.570 -0.298 0.000 3.444 286 I HA -0.055 4.115 4.170 0.000 0.000 0.287 286 I C 1.468 177.442 176.117 -0.238 0.000 1.302 286 I CA 1.348 62.503 61.300 -0.242 0.000 1.368 286 I CB -0.967 36.935 38.000 -0.163 0.000 1.048 286 I HN 0.294 nan 8.210 nan 0.000 0.487 287 T N -2.430 111.963 114.554 -0.268 0.000 3.069 287 T HA 0.311 4.661 4.350 0.000 0.000 0.252 287 T C 1.405 175.932 174.700 -0.288 0.000 1.053 287 T CA -0.270 61.688 62.100 -0.236 0.000 0.964 287 T CB 0.006 68.761 68.868 -0.189 0.000 1.005 287 T HN 0.419 nan 8.240 nan 0.000 0.532 288 R N 0.750 121.019 120.500 -0.386 0.000 2.535 288 R HA 0.313 4.653 4.340 0.000 0.000 0.323 288 R C -0.247 175.727 176.300 -0.543 0.000 0.979 288 R CA 0.012 55.855 56.100 -0.429 0.000 1.120 288 R CB 1.549 31.543 30.300 -0.511 0.000 1.306 288 R HN 0.421 nan 8.270 nan 0.000 0.540 289 V N -0.303 119.263 119.914 -0.580 0.000 2.315 289 V HA 0.501 4.621 4.120 0.000 0.000 0.265 289 V C -2.730 172.991 176.094 -0.622 0.000 1.019 289 V CA -2.367 59.468 62.300 -0.774 0.000 0.824 289 V CB 0.828 32.127 31.823 -0.873 0.000 1.072 289 V HN -0.116 nan 8.190 nan 0.000 0.448 290 P HA 0.576 nan 4.420 nan 0.000 0.278 290 P C -0.705 176.236 177.300 -0.598 0.000 1.266 290 P CA -0.535 62.222 63.100 -0.572 0.000 0.807 290 P CB 1.939 33.306 31.700 -0.555 0.000 1.094 291 L N 0.238 121.293 121.223 -0.280 0.000 2.375 291 L HA 0.582 4.922 4.340 0.000 0.000 0.268 291 L C 1.472 178.374 176.870 0.054 0.000 1.058 291 L CA -0.101 54.677 54.840 -0.103 0.000 0.803 291 L CB 0.456 42.498 42.059 -0.029 0.000 1.212 291 L HN 0.484 nan 8.230 nan 0.000 0.451 292 G N 0.021 108.896 108.800 0.125 0.000 2.653 292 G HA2 0.400 4.360 3.960 0.000 0.000 0.265 292 G HA3 0.400 4.360 3.960 0.000 0.000 0.265 292 G C -0.757 174.149 174.900 0.011 0.000 1.237 292 G CA -0.356 44.796 45.100 0.087 0.000 0.946 292 G HN 0.491 nan 8.290 nan 0.000 0.522 293 S N -1.295 114.385 115.700 -0.034 0.000 2.605 293 S HA 0.578 5.048 4.470 0.000 0.000 0.308 293 S C -1.009 173.582 174.600 -0.016 0.000 1.113 293 S CA -0.489 57.715 58.200 0.007 0.000 1.049 293 S CB 1.606 64.820 63.200 0.024 0.000 1.001 293 S HN 0.827 nan 8.310 nan 0.000 0.480 294 V N 5.061 125.017 119.914 0.069 0.000 3.000 294 V HA 0.574 4.694 4.120 0.000 0.000 0.300 294 V C -1.945 174.313 176.094 0.272 0.000 1.251 294 V CA -0.760 61.615 62.300 0.124 0.000 0.972 294 V CB 1.800 33.652 31.823 0.048 0.000 1.065 294 V HN 0.862 nan 8.190 nan 0.000 0.431 295 I N 5.382 126.125 120.570 0.288 0.000 2.355 295 I HA 0.498 4.668 4.170 0.000 0.000 0.288 295 I C -0.093 176.270 176.117 0.411 0.000 0.999 295 I CA -0.566 60.922 61.300 0.314 0.000 1.163 295 I CB 1.611 39.735 38.000 0.207 0.000 1.316 295 I HN 0.532 nan 8.210 nan 0.000 0.454 296 K N 5.736 126.424 120.400 0.480 0.000 2.258 296 K HA 0.497 4.817 4.320 0.000 0.000 0.284 296 K C -1.364 175.371 176.600 0.225 0.000 1.051 296 K CA -0.277 56.270 56.287 0.434 0.000 0.923 296 K CB 0.845 33.657 32.500 0.520 0.000 1.046 296 K HN 0.668 nan 8.250 nan 0.000 0.474 297 C N 5.741 125.133 119.300 0.153 0.000 2.364 297 C HA 0.524 4.984 4.460 0.000 0.000 0.324 297 C C -0.866 174.187 174.990 0.106 0.000 1.234 297 C CA -0.961 58.146 59.018 0.149 0.000 1.417 297 C CB -0.149 27.762 27.740 0.285 0.000 2.101 297 C HN 0.739 nan 8.230 nan 0.000 0.466 298 I N 3.968 124.565 120.570 0.044 0.000 2.411 298 I HA 0.365 4.535 4.170 0.000 0.000 0.284 298 I C -0.177 175.940 176.117 0.000 0.000 1.012 298 I CA -0.077 61.189 61.300 -0.057 0.000 1.119 298 I CB 1.276 39.183 38.000 -0.155 0.000 1.261 298 I HN 0.299 nan 8.210 nan 0.000 0.448 299 V N 6.739 126.658 119.914 0.009 0.000 2.407 299 V HA 0.338 4.458 4.120 0.000 0.000 0.278 299 V C -0.554 175.342 176.094 -0.330 0.000 1.037 299 V CA -0.621 61.680 62.300 0.001 0.000 0.900 299 V CB 0.734 32.605 31.823 0.080 0.000 0.983 299 V HN 0.398 nan 8.190 nan 0.000 0.459 300 Y N 4.238 124.469 120.300 -0.115 0.000 2.342 300 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 300 Y C -0.226 175.521 175.900 -0.255 0.000 1.067 300 Y CA -0.329 57.749 58.100 -0.037 0.000 1.128 300 Y CB 1.224 39.768 38.460 0.140 0.000 1.200 300 Y HN 0.526 nan 8.280 nan 0.000 0.464 301 Y N 0.428 120.976 120.300 0.413 0.000 2.602 301 Y HA 0.285 4.835 4.550 0.000 0.000 0.342 301 Y C 1.245 177.286 175.900 0.234 0.000 1.029 301 Y CA -1.352 56.959 58.100 0.351 0.000 1.080 301 Y CB 1.850 40.615 38.460 0.509 0.000 1.284 301 Y HN 0.514 nan 8.280 nan 0.000 0.485 302 K N 0.585 121.191 120.400 0.343 0.000 2.020 302 K HA -0.147 4.173 4.320 0.000 0.000 0.212 302 K C -0.465 176.208 176.600 0.121 0.000 1.050 302 K CA 1.837 58.224 56.287 0.168 0.000 0.929 302 K CB 0.120 32.692 32.500 0.120 0.000 0.714 302 K HN 0.767 nan 8.250 nan 0.000 0.443 303 E N -0.919 119.369 120.200 0.147 0.000 2.369 303 E HA 0.231 4.581 4.350 0.000 0.000 0.270 303 E C -2.642 173.858 176.600 -0.168 0.000 0.909 303 E CA -2.331 54.071 56.400 0.002 0.000 0.775 303 E CB 2.221 31.910 29.700 -0.018 0.000 1.270 303 E HN 0.009 nan 8.360 nan 0.000 0.445 304 P HA 0.021 nan 4.420 nan 0.000 0.230 304 P C 0.193 176.620 177.300 -1.454 0.000 1.791 304 P CA -0.003 62.206 63.100 -1.486 0.000 1.020 304 P CB -0.784 30.267 31.700 -1.081 0.000 1.977 305 F N 0.211 119.663 119.950 -0.829 0.000 2.250 305 F HA -0.133 4.394 4.527 0.000 0.000 0.301 305 F C 1.773 177.420 175.800 -0.254 0.000 1.077 305 F CA 0.061 57.832 58.000 -0.381 0.000 1.348 305 F CB -1.927 36.971 39.000 -0.171 0.000 1.040 305 F HN 0.160 nan 8.300 nan 0.000 0.509 306 W N 1.464 122.400 121.300 -0.606 0.000 2.374 306 W HA 0.021 4.681 4.660 0.000 0.000 0.288 306 W C 1.998 178.446 176.519 -0.118 0.000 1.218 306 W CA 0.935 58.110 57.345 -0.283 0.000 1.245 306 W CB -1.127 28.102 29.460 -0.384 0.000 1.126 306 W HN -0.124 nan 8.180 nan 0.000 0.545 307 R N 1.221 121.485 120.500 -0.392 0.000 2.115 307 R HA -0.053 4.287 4.340 0.000 0.000 0.230 307 R C 2.056 178.268 176.300 -0.147 0.000 1.111 307 R CA 1.624 57.606 56.100 -0.197 0.000 0.976 307 R CB -0.477 29.660 30.300 -0.272 0.000 0.870 307 R HN 0.260 nan 8.270 nan 0.000 0.445 308 K N 0.937 121.244 120.400 -0.155 0.000 2.147 308 K HA -0.134 4.186 4.320 0.000 0.000 0.205 308 K C 1.445 177.978 176.600 -0.112 0.000 1.049 308 K CA 1.204 57.429 56.287 -0.103 0.000 0.936 308 K CB 0.004 32.465 32.500 -0.065 0.000 0.722 308 K HN 0.092 nan 8.250 nan 0.000 0.446 309 K N 0.833 121.145 120.400 -0.147 0.000 2.476 309 K HA -0.049 4.271 4.320 0.000 0.000 0.196 309 K C -0.347 175.955 176.600 -0.497 0.000 1.025 309 K CA 0.187 56.284 56.287 -0.316 0.000 1.138 309 K CB 0.212 32.476 32.500 -0.394 0.000 0.860 309 K HN 0.044 nan 8.250 nan 0.000 0.515 310 D N -0.183 120.055 120.400 -0.269 0.000 2.870 310 D HA -0.227 4.413 4.640 0.000 0.000 0.228 310 D C -1.393 174.844 176.300 -0.105 0.000 1.147 310 D CA 0.851 54.747 54.000 -0.173 0.000 0.757 310 D CB -1.375 39.339 40.800 -0.145 0.000 1.091 310 D HN 0.359 nan 8.370 nan 0.000 0.429 311 Y N -0.674 119.655 120.300 0.050 0.000 2.352 311 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 311 Y C 2.106 178.087 175.900 0.136 0.000 0.992 311 Y CA -0.914 57.220 58.100 0.056 0.000 1.100 311 Y CB 1.216 39.716 38.460 0.066 0.000 1.192 311 Y HN 0.253 nan 8.280 nan 0.000 0.458 312 C N -0.826 118.599 119.300 0.208 0.000 2.468 312 C HA 0.419 4.879 4.460 0.000 0.000 0.277 312 C C 1.724 176.795 174.990 0.135 0.000 1.400 312 C CA 0.662 59.783 59.018 0.170 0.000 1.770 312 C CB -0.860 26.904 27.740 0.040 0.000 1.905 312 C HN 1.207 nan 8.230 nan 0.000 0.519 313 G N -0.471 108.228 108.800 -0.167 0.000 2.229 313 G HA2 -0.102 3.858 3.960 0.000 0.000 0.189 313 G HA3 -0.102 3.858 3.960 0.000 0.000 0.189 313 G C -0.008 174.555 174.900 -0.562 0.000 1.000 313 G CA 0.148 44.836 45.100 -0.687 0.000 0.663 313 G HN 0.529 nan 8.290 nan 0.000 0.493 314 T N 2.603 116.925 114.554 -0.387 0.000 2.737 314 T HA 0.615 4.965 4.350 0.000 0.000 0.296 314 T C 0.338 174.814 174.700 -0.375 0.000 0.922 314 T CA 0.499 62.343 62.100 -0.426 0.000 1.079 314 T CB 0.701 69.380 68.868 -0.315 0.000 0.892 314 T HN 0.266 nan 8.240 nan 0.000 0.514 315 M N 4.403 123.750 119.600 -0.421 0.000 2.190 315 M HA 0.467 4.947 4.480 0.000 0.000 0.312 315 M C -0.683 175.567 176.300 -0.084 0.000 0.990 315 M CA -0.570 54.602 55.300 -0.213 0.000 0.927 315 M CB 1.832 34.294 32.600 -0.229 0.000 1.571 315 M HN 0.408 nan 8.290 nan 0.000 0.427 316 I N 5.113 125.797 120.570 0.190 0.000 2.306 316 I HA 0.381 4.551 4.170 0.000 0.000 0.288 316 I C -0.656 175.732 176.117 0.451 0.000 1.036 316 I CA -0.253 61.284 61.300 0.394 0.000 1.221 316 I CB 0.550 38.804 38.000 0.423 0.000 1.385 316 I HN 0.614 nan 8.210 nan 0.000 0.472 317 I N 5.354 126.143 120.570 0.365 0.000 2.390 317 I HA 0.263 4.433 4.170 0.000 0.000 0.283 317 I C -0.185 176.112 176.117 0.300 0.000 1.016 317 I CA -0.540 60.951 61.300 0.318 0.000 1.151 317 I CB 0.959 39.085 38.000 0.210 0.000 1.293 317 I HN 0.440 nan 8.210 nan 0.000 0.458 318 D N 5.032 125.613 120.400 0.302 0.000 2.341 318 D HA 0.493 5.133 4.640 0.000 0.000 0.245 318 D C 0.430 176.839 176.300 0.182 0.000 1.106 318 D CA 0.877 55.021 54.000 0.239 0.000 0.905 318 D CB 1.822 42.743 40.800 0.202 0.000 1.202 318 D HN 0.821 nan 8.370 nan 0.000 0.426 319 G N 2.087 110.975 108.800 0.148 0.000 2.675 319 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 319 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 319 G C 0.632 175.602 174.900 0.116 0.000 1.215 319 G CA 0.013 45.184 45.100 0.118 0.000 0.777 319 G HN 0.456 nan 8.290 nan 0.000 0.638 320 E N 0.228 120.490 120.200 0.105 0.000 2.204 320 E HA -0.066 4.284 4.350 0.000 0.000 0.195 320 E C 2.136 178.795 176.600 0.098 0.000 0.990 320 E CA 2.481 58.952 56.400 0.118 0.000 0.821 320 E CB 0.004 29.770 29.700 0.111 0.000 0.750 320 E HN 0.643 nan 8.360 nan 0.000 0.477 321 E N 0.282 120.532 120.200 0.083 0.000 2.216 321 E HA 0.128 4.478 4.350 0.000 0.000 0.192 321 E C 0.342 176.974 176.600 0.054 0.000 0.988 321 E CA 0.787 57.226 56.400 0.064 0.000 0.834 321 E CB -0.266 29.471 29.700 0.061 0.000 0.772 321 E HN 0.286 nan 8.360 nan 0.000 0.479 322 A N 2.796 125.659 122.820 0.071 0.000 2.484 322 A HA 0.162 4.482 4.320 0.000 0.000 0.268 322 A C -1.358 176.252 177.584 0.042 0.000 1.114 322 A CA -1.107 50.965 52.037 0.060 0.000 0.780 322 A CB 0.127 19.187 19.000 0.100 0.000 1.061 322 A HN -0.016 nan 8.150 nan 0.000 0.505 323 P HA -0.072 nan 4.420 nan 0.000 0.216 323 P C 0.288 177.619 177.300 0.052 0.000 1.150 323 P CA 1.099 64.204 63.100 0.009 0.000 0.837 323 P CB 0.051 31.736 31.700 -0.025 0.000 0.786 324 V N -0.320 119.643 119.914 0.083 0.000 2.495 324 V HA 0.499 4.619 4.120 0.000 0.000 0.298 324 V C 1.053 177.264 176.094 0.194 0.000 1.031 324 V CA -0.100 62.300 62.300 0.165 0.000 0.871 324 V CB 1.474 33.418 31.823 0.203 0.000 0.988 324 V HN -0.025 nan 8.190 nan 0.000 0.432 325 A N 4.290 127.259 122.820 0.248 0.000 2.252 325 A HA 0.374 4.694 4.320 0.000 0.000 0.213 325 A C 0.079 177.891 177.584 0.380 0.000 1.188 325 A CA 0.468 52.672 52.037 0.279 0.000 0.863 325 A CB 0.223 19.377 19.000 0.257 0.000 0.893 325 A HN 0.770 nan 8.150 nan 0.000 0.495 326 Y N -0.173 120.250 120.300 0.204 0.000 2.482 326 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 326 Y C -0.458 175.485 175.900 0.071 0.000 1.091 326 Y CA -0.274 57.926 58.100 0.167 0.000 1.027 326 Y CB 1.588 40.192 38.460 0.241 0.000 1.306 326 Y HN 0.131 nan 8.280 nan 0.000 0.446 327 T N 3.855 118.102 114.554 -0.511 0.000 2.896 327 T HA 0.840 5.190 4.350 0.000 0.000 0.297 327 T C -1.704 172.580 174.700 -0.693 0.000 1.108 327 T CA -0.825 60.977 62.100 -0.498 0.000 1.004 327 T CB 1.857 70.410 68.868 -0.525 0.000 1.159 327 T HN 0.652 nan 8.240 nan 0.000 0.499 328 L N 1.137 122.081 121.223 -0.465 0.000 2.409 328 L HA 0.477 4.817 4.340 0.000 0.000 0.262 328 L C -0.864 175.831 176.870 -0.293 0.000 0.992 328 L CA -1.186 53.447 54.840 -0.345 0.000 0.817 328 L CB 2.347 44.299 42.059 -0.178 0.000 1.350 328 L HN 0.795 nan 8.230 nan 0.000 0.411 329 D N 1.022 121.289 120.400 -0.222 0.000 2.450 329 D HA -0.041 4.599 4.640 0.000 0.000 0.247 329 D C -0.128 176.198 176.300 0.043 0.000 1.162 329 D CA 0.537 54.480 54.000 -0.094 0.000 0.879 329 D CB 1.269 42.148 40.800 0.132 0.000 1.163 329 D HN 0.468 nan 8.370 nan 0.000 0.472 330 D N 1.875 122.302 120.400 0.045 0.000 2.402 330 D HA 0.062 4.702 4.640 0.000 0.000 0.216 330 D C -0.228 176.159 176.300 0.145 0.000 1.128 330 D CA -0.079 53.972 54.000 0.085 0.000 0.833 330 D CB 0.350 41.138 40.800 -0.019 0.000 0.971 330 D HN 0.274 nan 8.370 nan 0.000 0.503 331 T N 1.584 116.263 114.554 0.208 0.000 2.939 331 T HA -0.018 4.332 4.350 0.000 0.000 0.319 331 T C 0.553 175.326 174.700 0.121 0.000 1.082 331 T CA -0.045 62.172 62.100 0.195 0.000 1.133 331 T CB 0.702 69.685 68.868 0.192 0.000 1.019 331 T HN -0.073 nan 8.240 nan 0.000 0.548 332 K N 3.653 124.090 120.400 0.062 0.000 2.380 332 K HA 0.067 4.387 4.320 0.000 0.000 0.267 332 K C -1.362 175.129 176.600 -0.181 0.000 0.990 332 K CA -1.876 54.355 56.287 -0.093 0.000 0.946 332 K CB 0.200 32.698 32.500 -0.005 0.000 0.937 332 K HN 0.358 nan 8.250 nan 0.000 0.491 333 P HA -0.114 nan 4.420 nan 0.000 0.222 333 P C 0.132 177.357 177.300 -0.125 0.000 1.147 333 P CA 1.232 64.116 63.100 -0.360 0.000 0.790 333 P CB 0.360 31.729 31.700 -0.551 0.000 0.780 334 E N -0.891 119.260 120.200 -0.081 0.000 2.502 334 E HA 0.201 4.551 4.350 0.000 0.000 0.194 334 E C 1.515 178.110 176.600 -0.008 0.000 1.062 334 E CA 0.744 57.131 56.400 -0.022 0.000 0.867 334 E CB -0.818 28.889 29.700 0.011 0.000 0.888 334 E HN 0.268 nan 8.360 nan 0.000 0.510 335 G N 0.921 109.716 108.800 -0.008 0.000 2.157 335 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 335 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 335 G C 0.054 174.954 174.900 0.001 0.000 0.979 335 G CA 0.356 45.450 45.100 -0.010 0.000 0.650 335 G HN 0.411 nan 8.290 nan 0.000 0.529 336 N N -1.137 117.590 118.700 0.044 0.000 2.592 336 N HA 0.564 5.304 4.740 0.000 0.000 0.292 336 N C 0.420 176.039 175.510 0.183 0.000 1.260 336 N CA -1.153 51.914 53.050 0.028 0.000 0.910 336 N CB 0.080 38.528 38.487 -0.064 0.000 1.257 336 N HN 0.523 nan 8.380 nan 0.000 0.569 337 Y N -2.558 117.780 120.300 0.064 0.000 3.037 337 Y HA -0.159 4.391 4.550 0.000 0.000 0.204 337 Y C 0.447 176.490 175.900 0.238 0.000 1.275 337 Y CA 0.286 58.479 58.100 0.155 0.000 1.066 337 Y CB -2.301 36.214 38.460 0.093 0.000 1.305 337 Y HN 0.754 nan 8.280 nan 0.000 0.499 338 A N 0.425 123.412 122.820 0.279 0.000 2.520 338 A HA 0.658 4.978 4.320 0.000 0.000 0.245 338 A C 0.674 178.519 177.584 0.434 0.000 1.072 338 A CA 0.508 52.717 52.037 0.288 0.000 0.761 338 A CB 0.236 19.325 19.000 0.150 0.000 1.004 338 A HN 1.438 nan 8.150 nan 0.000 0.499 339 A N 2.439 125.522 122.820 0.438 0.000 2.604 339 A HA 0.628 4.948 4.320 0.000 0.000 0.295 339 A C -1.007 176.575 177.584 -0.003 0.000 1.067 339 A CA -0.539 51.583 52.037 0.142 0.000 0.683 339 A CB 0.953 19.675 19.000 -0.464 0.000 1.281 339 A HN 0.679 nan 8.150 nan 0.000 0.407 340 I N 2.498 122.957 120.570 -0.185 0.000 2.362 340 I HA 0.363 4.533 4.170 0.000 0.000 0.289 340 I C -0.091 175.860 176.117 -0.277 0.000 0.994 340 I CA -0.342 60.701 61.300 -0.429 0.000 1.158 340 I CB 1.510 39.072 38.000 -0.730 0.000 1.315 340 I HN 0.729 nan 8.210 nan 0.000 0.451 341 M N 5.481 124.919 119.600 -0.270 0.000 2.264 341 M HA 0.638 5.118 4.480 0.000 0.000 0.352 341 M C -0.309 175.850 176.300 -0.235 0.000 1.173 341 M CA -0.124 55.056 55.300 -0.200 0.000 1.075 341 M CB 1.351 33.859 32.600 -0.152 0.000 1.621 341 M HN 0.724 nan 8.290 nan 0.000 0.457 342 G N 4.213 112.920 108.800 -0.155 0.000 2.696 342 G HA2 0.669 4.629 3.960 0.000 0.000 0.295 342 G HA3 0.669 4.629 3.960 0.000 0.000 0.295 342 G C -2.014 172.834 174.900 -0.087 0.000 1.398 342 G CA -0.565 44.484 45.100 -0.085 0.000 0.920 342 G HN 0.646 nan 8.290 nan 0.000 0.492 343 F N 0.449 120.550 119.950 0.251 0.000 2.443 343 F HA 0.542 5.069 4.527 0.000 0.000 0.335 343 F C 0.528 176.440 175.800 0.188 0.000 1.104 343 F CA -0.789 57.355 58.000 0.241 0.000 1.013 343 F CB 2.249 41.417 39.000 0.279 0.000 1.136 343 F HN 0.040 nan 8.300 nan 0.000 0.470 344 I N 5.005 125.787 120.570 0.354 0.000 2.330 344 I HA 0.303 4.473 4.170 0.000 0.000 0.289 344 I C -0.757 175.449 176.117 0.147 0.000 1.001 344 I CA -0.366 61.054 61.300 0.199 0.000 1.193 344 I CB 0.968 39.057 38.000 0.149 0.000 1.345 344 I HN 0.380 nan 8.210 nan 0.000 0.461 345 L N 6.226 127.494 121.223 0.075 0.000 2.331 345 L HA 0.758 5.098 4.340 0.000 0.000 0.275 345 L C 0.948 177.782 176.870 -0.061 0.000 1.022 345 L CA -0.259 54.584 54.840 0.007 0.000 0.812 345 L CB 1.526 43.591 42.059 0.009 0.000 1.257 345 L HN 0.875 nan 8.230 nan 0.000 0.435 346 A N 1.816 124.596 122.820 -0.066 0.000 5.391 346 A HA -0.359 3.961 4.320 0.000 0.000 0.315 346 A C 1.652 179.227 177.584 -0.015 0.000 1.874 346 A CA 1.490 53.496 52.037 -0.052 0.000 0.714 346 A CB -1.620 17.347 19.000 -0.054 0.000 1.335 346 A HN 1.109 nan 8.150 nan 0.000 0.382 347 H N 0.868 119.927 119.070 -0.018 0.000 2.457 347 H HA -0.029 4.527 4.556 -0.000 0.000 0.297 347 H C 1.676 177.020 175.328 0.027 0.000 1.092 347 H CA 1.851 57.906 56.048 0.011 0.000 1.309 347 H CB -0.332 29.444 29.762 0.022 0.000 1.382 347 H HN 0.718 nan 8.280 nan 0.000 0.535 348 K N 0.616 120.697 120.400 -0.532 0.000 2.217 348 K HA 0.075 4.395 4.320 0.000 0.000 0.202 348 K C 2.558 179.101 176.600 -0.094 0.000 1.051 348 K CA 0.802 56.888 56.287 -0.336 0.000 0.952 348 K CB 0.077 32.391 32.500 -0.311 0.000 0.736 348 K HN 0.330 nan 8.250 nan 0.000 0.453 349 A N 1.428 124.221 122.820 -0.045 0.000 1.877 349 A HA -0.172 4.148 4.320 0.000 0.000 0.216 349 A C 2.082 179.684 177.584 0.030 0.000 1.186 349 A CA 1.387 53.438 52.037 0.024 0.000 0.620 349 A CB -0.307 18.719 19.000 0.043 0.000 0.822 349 A HN 0.113 nan 8.150 nan 0.000 0.443 350 R N -0.350 120.167 120.500 0.028 0.000 2.073 350 R HA -0.071 4.269 4.340 0.000 0.000 0.234 350 R C 2.359 178.683 176.300 0.041 0.000 1.134 350 R CA 1.899 58.025 56.100 0.043 0.000 0.952 350 R CB -0.291 30.047 30.300 0.063 0.000 0.850 350 R HN 0.614 nan 8.270 nan 0.000 0.433 351 K N 0.420 120.843 120.400 0.038 0.000 2.001 351 K HA -0.081 4.239 4.320 0.000 0.000 0.208 351 K C 1.695 178.312 176.600 0.028 0.000 1.048 351 K CA 1.323 57.635 56.287 0.042 0.000 0.932 351 K CB -0.051 32.484 32.500 0.058 0.000 0.715 351 K HN 0.125 nan 8.250 nan 0.000 0.437 352 L N 0.474 121.708 121.223 0.018 0.000 2.478 352 L HA 0.018 4.358 4.340 0.000 0.000 0.223 352 L C 2.274 179.165 176.870 0.035 0.000 1.140 352 L CA 0.367 55.221 54.840 0.023 0.000 0.842 352 L CB -0.262 41.809 42.059 0.020 0.000 0.953 352 L HN 0.237 nan 8.230 nan 0.000 0.452 353 A N 0.529 123.372 122.820 0.037 0.000 2.070 353 A HA -0.152 4.168 4.320 0.000 0.000 0.220 353 A C 2.344 179.947 177.584 0.031 0.000 1.159 353 A CA 0.989 53.049 52.037 0.039 0.000 0.656 353 A CB -0.347 18.676 19.000 0.038 0.000 0.800 353 A HN 0.373 nan 8.150 nan 0.000 0.453 354 R N -0.526 119.990 120.500 0.027 0.000 2.189 354 R HA 0.061 4.401 4.340 0.000 0.000 0.223 354 R C 0.264 176.577 176.300 0.021 0.000 1.092 354 R CA 0.284 56.398 56.100 0.022 0.000 0.989 354 R CB -0.535 29.778 30.300 0.021 0.000 0.876 354 R HN 0.428 nan 8.270 nan 0.000 0.457 355 L N 1.089 122.327 121.223 0.024 0.000 2.475 355 L HA 0.096 4.436 4.340 0.000 0.000 0.253 355 L C 1.096 177.983 176.870 0.028 0.000 1.198 355 L CA -0.390 54.462 54.840 0.021 0.000 0.814 355 L CB 0.572 42.642 42.059 0.018 0.000 1.134 355 L HN 0.127 nan 8.230 nan 0.000 0.478 356 T N -2.627 111.942 114.554 0.025 0.000 2.849 356 T HA 0.114 4.464 4.350 0.000 0.000 0.284 356 T C 0.905 175.638 174.700 0.056 0.000 1.004 356 T CA -0.649 61.471 62.100 0.035 0.000 1.021 356 T CB 1.280 70.164 68.868 0.027 0.000 1.013 356 T HN 0.677 nan 8.240 nan 0.000 0.527 357 K N 0.391 120.840 120.400 0.082 0.000 2.074 357 K HA -0.223 4.097 4.320 0.000 0.000 0.209 357 K C 1.869 178.542 176.600 0.120 0.000 1.048 357 K CA 2.047 58.430 56.287 0.159 0.000 0.926 357 K CB -0.212 32.383 32.500 0.158 0.000 0.713 357 K HN 0.705 nan 8.250 nan 0.000 0.444 358 E N 0.592 120.824 120.200 0.054 0.000 2.150 358 E HA -0.128 4.222 4.350 0.000 0.000 0.193 358 E C 1.749 178.317 176.600 -0.053 0.000 0.985 358 E CA 1.239 57.636 56.400 -0.006 0.000 0.814 358 E CB 0.057 29.761 29.700 0.007 0.000 0.752 358 E HN 0.428 nan 8.360 nan 0.000 0.466 359 E N 0.361 120.545 120.200 -0.025 0.000 2.072 359 E HA -0.088 4.262 4.350 0.000 0.000 0.191 359 E C 2.096 178.656 176.600 -0.067 0.000 0.985 359 E CA 0.638 57.015 56.400 -0.037 0.000 0.801 359 E CB -0.020 29.673 29.700 -0.013 0.000 0.750 359 E HN 0.135 nan 8.360 nan 0.000 0.452 360 R N 0.397 120.867 120.500 -0.050 0.000 2.081 360 R HA -0.133 4.207 4.340 0.000 0.000 0.235 360 R C 2.484 178.639 176.300 -0.242 0.000 1.131 360 R CA 0.808 56.865 56.100 -0.072 0.000 0.960 360 R CB -0.379 29.951 30.300 0.049 0.000 0.856 360 R HN 0.122 nan 8.270 nan 0.000 0.436 361 L N 1.819 122.779 121.223 -0.440 0.000 2.042 361 L HA -0.218 4.122 4.340 0.000 0.000 0.210 361 L C 2.202 178.847 176.870 -0.374 0.000 1.076 361 L CA 1.912 56.311 54.840 -0.736 0.000 0.749 361 L CB -0.476 41.117 42.059 -0.776 0.000 0.893 361 L HN -0.008 nan 8.230 nan 0.000 0.432 362 K N -0.451 119.811 120.400 -0.230 0.000 2.026 362 K HA -0.213 4.107 4.320 0.000 0.000 0.208 362 K C 2.168 178.678 176.600 -0.150 0.000 1.048 362 K CA 1.747 57.946 56.287 -0.147 0.000 0.929 362 K CB -0.130 32.315 32.500 -0.092 0.000 0.713 362 K HN 0.313 nan 8.250 nan 0.000 0.439 363 K N 0.095 120.404 120.400 -0.152 0.000 2.063 363 K HA -0.162 4.158 4.320 0.000 0.000 0.208 363 K C 2.062 178.523 176.600 -0.233 0.000 1.048 363 K CA 1.337 57.537 56.287 -0.145 0.000 0.928 363 K CB -0.137 32.299 32.500 -0.106 0.000 0.713 363 K HN 0.070 nan 8.250 nan 0.000 0.442 364 L N 0.710 121.735 121.223 -0.329 0.000 2.056 364 L HA -0.183 4.157 4.340 0.000 0.000 0.207 364 L C 2.449 178.894 176.870 -0.709 0.000 1.078 364 L CA 1.465 55.936 54.840 -0.615 0.000 0.749 364 L CB -0.680 41.040 42.059 -0.565 0.000 0.901 364 L HN 0.233 nan 8.230 nan 0.000 0.433 365 C N -0.579 118.524 119.300 -0.329 0.000 2.432 365 C HA -0.161 4.299 4.460 0.000 0.000 0.277 365 C C 2.648 177.608 174.990 -0.049 0.000 1.249 365 C CA 0.647 59.621 59.018 -0.073 0.000 1.725 365 C CB -0.750 26.997 27.740 0.011 0.000 2.028 365 C HN 0.552 nan 8.230 nan 0.000 0.477 366 E N 0.311 120.457 120.200 -0.090 0.000 2.110 366 E HA -0.231 4.119 4.350 0.000 0.000 0.193 366 E C 1.962 178.524 176.600 -0.065 0.000 0.988 366 E CA 1.020 57.388 56.400 -0.053 0.000 0.804 366 E CB -0.277 29.391 29.700 -0.054 0.000 0.745 366 E HN 0.518 nan 8.360 nan 0.000 0.458 367 L N 0.269 121.403 121.223 -0.149 0.000 1.994 367 L HA -0.198 4.142 4.340 0.000 0.000 0.208 367 L C 2.001 178.853 176.870 -0.030 0.000 1.071 367 L CA 1.769 56.529 54.840 -0.133 0.000 0.745 367 L CB -0.661 41.272 42.059 -0.210 0.000 0.892 367 L HN 0.187 nan 8.230 nan 0.000 0.431 368 Y N -0.700 119.582 120.300 -0.030 0.000 2.274 368 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 368 Y C 2.504 178.404 175.900 0.001 0.000 1.145 368 Y CA 0.312 58.393 58.100 -0.032 0.000 1.203 368 Y CB -0.471 38.007 38.460 0.030 0.000 0.984 368 Y HN 0.391 nan 8.280 nan 0.000 0.533 369 A N 0.432 123.350 122.820 0.164 0.000 1.902 369 A HA -0.206 4.114 4.320 0.000 0.000 0.217 369 A C 2.135 179.765 177.584 0.076 0.000 1.181 369 A CA 1.680 53.787 52.037 0.117 0.000 0.623 369 A CB -0.502 18.539 19.000 0.069 0.000 0.818 369 A HN 0.355 nan 8.150 nan 0.000 0.443 370 K N -0.487 119.933 120.400 0.034 0.000 2.026 370 K HA -0.080 4.240 4.320 0.000 0.000 0.208 370 K C 1.837 178.423 176.600 -0.023 0.000 1.048 370 K CA 1.587 57.882 56.287 0.014 0.000 0.929 370 K CB -0.224 32.266 32.500 -0.016 0.000 0.713 370 K HN 0.264 nan 8.250 nan 0.000 0.439 371 V N 1.318 121.152 119.914 -0.133 0.000 2.453 371 V HA -0.181 3.939 4.120 0.000 0.000 0.247 371 V C 1.944 177.978 176.094 -0.101 0.000 1.048 371 V CA 1.396 63.553 62.300 -0.238 0.000 1.049 371 V CB -0.234 31.396 31.823 -0.320 0.000 0.672 371 V HN 0.289 nan 8.190 nan 0.000 0.457 372 L N 0.326 121.539 121.223 -0.017 0.000 2.567 372 L HA 0.340 4.680 4.340 0.000 0.000 0.225 372 L C 1.564 178.574 176.870 0.234 0.000 1.119 372 L CA 0.629 55.511 54.840 0.070 0.000 0.871 372 L CB -0.625 41.549 42.059 0.191 0.000 1.036 372 L HN 0.487 nan 8.230 nan 0.000 0.459 373 G N 1.020 109.911 108.800 0.151 0.000 2.386 373 G HA2 -0.255 3.705 3.960 0.000 0.000 0.295 373 G HA3 -0.255 3.705 3.960 0.000 0.000 0.295 373 G C -0.073 174.914 174.900 0.146 0.000 0.979 373 G CA 0.499 45.684 45.100 0.141 0.000 1.193 373 G HN 0.315 nan 8.290 nan 0.000 0.508 374 S N -0.786 114.993 115.700 0.132 0.000 2.677 374 S HA 0.436 4.906 4.470 0.000 0.000 0.283 374 S C 1.139 175.724 174.600 -0.025 0.000 1.159 374 S CA -0.773 57.473 58.200 0.075 0.000 1.001 374 S CB 1.581 64.898 63.200 0.197 0.000 1.032 374 S HN 0.302 nan 8.310 nan 0.000 0.487 375 L N 2.140 123.321 121.223 -0.070 0.000 2.362 375 L HA -0.023 4.317 4.340 0.000 0.000 0.219 375 L C 2.084 178.841 176.870 -0.188 0.000 1.134 375 L CA 1.036 55.824 54.840 -0.087 0.000 0.807 375 L CB -0.344 41.679 42.059 -0.060 0.000 0.927 375 L HN 0.687 nan 8.230 nan 0.000 0.447 376 E N 0.717 120.669 120.200 -0.413 0.000 2.204 376 E HA -0.191 4.159 4.350 0.000 0.000 0.195 376 E C 2.295 178.497 176.600 -0.664 0.000 0.990 376 E CA 0.954 56.946 56.400 -0.681 0.000 0.821 376 E CB -0.160 28.803 29.700 -1.228 0.000 0.750 376 E HN 0.532 nan 8.360 nan 0.000 0.477 377 A N 1.090 123.619 122.820 -0.486 0.000 2.125 377 A HA -0.108 4.212 4.320 0.000 0.000 0.219 377 A C 1.963 179.705 177.584 0.263 0.000 1.156 377 A CA 0.813 52.866 52.037 0.026 0.000 0.671 377 A CB -0.370 18.788 19.000 0.263 0.000 0.794 377 A HN 0.165 nan 8.150 nan 0.000 0.459 378 L N -0.446 120.839 121.223 0.104 0.000 2.612 378 L HA 0.101 4.441 4.340 0.000 0.000 0.230 378 L C 0.166 177.114 176.870 0.131 0.000 1.140 378 L CA 0.080 54.984 54.840 0.107 0.000 0.896 378 L CB 0.038 42.118 42.059 0.035 0.000 1.065 378 L HN 0.189 nan 8.230 nan 0.000 0.447 379 E N 1.016 121.344 120.200 0.213 0.000 3.659 379 E HA 0.263 4.613 4.350 0.000 0.000 0.217 379 E C -2.284 174.496 176.600 0.300 0.000 1.141 379 E CA -1.680 54.832 56.400 0.188 0.000 1.340 379 E CB 0.355 30.114 29.700 0.099 0.000 1.295 379 E HN 0.133 nan 8.360 nan 0.000 0.434 380 P HA 0.004 nan 4.420 nan 0.000 0.271 380 P C 1.145 178.483 177.300 0.063 0.000 1.218 380 P CA -0.062 63.013 63.100 -0.041 0.000 0.780 380 P CB 1.483 33.121 31.700 -0.103 0.000 0.901 381 V N -1.531 118.434 119.914 0.086 0.000 3.431 381 V HA 0.257 4.377 4.120 0.000 0.000 0.253 381 V C 0.600 176.821 176.094 0.212 0.000 1.184 381 V CA 0.980 63.362 62.300 0.137 0.000 1.104 381 V CB -1.078 30.826 31.823 0.135 0.000 0.799 381 V HN 0.630 nan 8.190 nan 0.000 0.462 382 H N -1.191 117.950 119.070 0.119 0.000 2.990 382 H HA 0.656 5.212 4.556 0.000 0.000 0.336 382 H C -2.216 173.325 175.328 0.356 0.000 1.306 382 H CA -1.001 55.137 56.048 0.150 0.000 1.118 382 H CB 2.115 31.856 29.762 -0.034 0.000 1.856 382 H HN 0.149 nan 8.280 nan 0.000 0.538 383 Y N 1.620 121.691 120.300 -0.382 0.000 2.362 383 Y HA 0.444 4.994 4.550 0.000 0.000 0.326 383 Y C -1.595 174.149 175.900 -0.261 0.000 1.083 383 Y CA -0.687 57.320 58.100 -0.156 0.000 1.073 383 Y CB 1.478 39.876 38.460 -0.103 0.000 1.211 383 Y HN 0.572 nan 8.280 nan 0.000 0.433 384 E N 4.649 124.657 120.200 -0.320 0.000 2.256 384 E HA 0.418 4.768 4.350 0.000 0.000 0.267 384 E C -1.286 174.975 176.600 -0.566 0.000 0.892 384 E CA -0.730 55.455 56.400 -0.360 0.000 0.775 384 E CB 2.394 32.098 29.700 0.007 0.000 1.207 384 E HN 0.786 nan 8.360 nan 0.000 0.420 385 E N 0.506 120.439 120.200 -0.445 0.000 2.372 385 E HA 0.593 4.943 4.350 0.000 0.000 0.279 385 E C -1.194 175.352 176.600 -0.090 0.000 0.946 385 E CA -1.011 55.226 56.400 -0.272 0.000 0.769 385 E CB 2.425 31.900 29.700 -0.374 0.000 1.230 385 E HN 0.144 nan 8.360 nan 0.000 0.442 386 K N 1.771 122.185 120.400 0.022 0.000 2.471 386 K HA 0.294 4.614 4.320 0.000 0.000 0.252 386 K C -1.348 175.242 176.600 -0.017 0.000 0.938 386 K CA -0.836 55.408 56.287 -0.072 0.000 0.796 386 K CB 1.462 33.853 32.500 -0.182 0.000 1.161 386 K HN 0.533 nan 8.250 nan 0.000 0.425 387 N N 4.099 122.747 118.700 -0.086 0.000 2.462 387 N HA 0.095 4.835 4.740 0.000 0.000 0.242 387 N C -0.300 175.191 175.510 -0.032 0.000 1.010 387 N CA -0.309 52.756 53.050 0.025 0.000 0.939 387 N CB 0.383 38.886 38.487 0.026 0.000 1.127 387 N HN 0.656 nan 8.380 nan 0.000 0.509 388 W N 2.217 123.564 121.300 0.077 0.000 2.770 388 W HA 0.095 4.755 4.660 -0.000 0.000 0.256 388 W C 2.035 178.577 176.519 0.038 0.000 1.291 388 W CA -0.089 57.295 57.345 0.066 0.000 1.396 388 W CB -0.162 29.355 29.460 0.095 0.000 1.114 388 W HN 0.589 nan 8.180 nan 0.000 0.637 389 C N 0.611 120.032 119.300 0.203 0.000 2.410 389 C HA -0.197 4.263 4.460 0.000 0.000 0.281 389 C C 2.353 177.383 174.990 0.065 0.000 1.318 389 C CA 1.581 60.669 59.018 0.116 0.000 1.776 389 C CB -1.491 26.298 27.740 0.083 0.000 1.942 389 C HN 0.497 nan 8.230 nan 0.000 0.508 390 E N 0.772 120.993 120.200 0.034 0.000 2.489 390 E HA -0.010 4.340 4.350 0.000 0.000 0.193 390 E C -0.095 176.489 176.600 -0.027 0.000 1.057 390 E CA 0.378 56.771 56.400 -0.012 0.000 0.866 390 E CB -0.177 29.501 29.700 -0.037 0.000 0.916 390 E HN 0.498 nan 8.360 nan 0.000 0.500 391 E N 2.226 122.432 120.200 0.011 0.000 2.052 391 E HA -0.018 4.332 4.350 0.000 0.000 0.283 391 E C 0.564 177.161 176.600 -0.005 0.000 1.071 391 E CA -0.029 56.381 56.400 0.016 0.000 0.851 391 E CB 1.486 31.262 29.700 0.127 0.000 1.066 391 E HN 0.366 nan 8.360 nan 0.000 0.396 392 Q N 3.012 122.748 119.800 -0.106 0.000 2.152 392 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 392 Q C 0.335 176.112 176.000 -0.371 0.000 0.985 392 Q CA 1.819 57.440 55.803 -0.304 0.000 0.863 392 Q CB 0.043 28.479 28.738 -0.503 0.000 0.904 392 Q HN 0.599 nan 8.270 nan 0.000 0.422 393 Y N -1.045 119.283 120.300 0.047 0.000 2.555 393 Y HA 0.303 4.853 4.550 -0.000 0.000 0.259 393 Y C 1.510 177.469 175.900 0.098 0.000 1.179 393 Y CA -0.246 57.890 58.100 0.061 0.000 1.230 393 Y CB 0.946 39.434 38.460 0.046 0.000 1.146 393 Y HN 0.080 nan 8.280 nan 0.000 0.526 394 S N -1.410 114.419 115.700 0.214 0.000 2.748 394 S HA 0.289 4.759 4.470 0.000 0.000 0.241 394 S C 1.861 176.537 174.600 0.127 0.000 1.064 394 S CA 0.631 58.958 58.200 0.211 0.000 0.892 394 S CB 0.442 63.848 63.200 0.343 0.000 0.810 394 S HN 0.533 nan 8.310 nan 0.000 0.555 395 G N 0.977 109.835 108.800 0.097 0.000 2.195 395 G HA2 0.108 4.068 3.960 0.000 0.000 0.246 395 G HA3 0.108 4.068 3.960 0.000 0.000 0.246 395 G C 0.501 175.438 174.900 0.063 0.000 0.984 395 G CA 0.077 45.201 45.100 0.041 0.000 0.633 395 G HN 1.359 nan 8.290 nan 0.000 0.525 396 G N -2.317 106.561 108.800 0.130 0.000 2.339 396 G HA2 0.504 4.464 3.960 0.000 0.000 0.275 396 G HA3 0.504 4.464 3.960 0.000 0.000 0.275 396 G C -0.910 174.063 174.900 0.121 0.000 1.323 396 G CA 0.322 45.507 45.100 0.141 0.000 0.927 396 G HN 1.589 nan 8.290 nan 0.000 0.486 397 C N -1.747 117.579 119.300 0.043 0.000 3.307 397 C HA 0.574 5.034 4.460 0.000 0.000 0.333 397 C C 0.583 175.449 174.990 -0.207 0.000 1.291 397 C CA -0.684 58.302 59.018 -0.054 0.000 1.273 397 C CB 0.657 28.286 27.740 -0.186 0.000 1.580 397 C HN 0.738 nan 8.230 nan 0.000 0.481 398 Y N 0.782 121.008 120.300 -0.124 0.000 2.475 398 Y HA 0.265 4.815 4.550 0.000 0.000 0.289 398 Y C 1.569 177.428 175.900 -0.069 0.000 1.121 398 Y CA 1.025 59.021 58.100 -0.172 0.000 1.257 398 Y CB -0.336 37.997 38.460 -0.210 0.000 1.026 398 Y HN 0.692 nan 8.280 nan 0.000 0.555 399 T N -1.969 112.647 114.554 0.105 0.000 2.661 399 T HA 0.323 4.673 4.350 0.000 0.000 0.305 399 T C -0.935 173.850 174.700 0.142 0.000 1.441 399 T CA -0.687 61.515 62.100 0.171 0.000 0.999 399 T CB 1.028 70.085 68.868 0.316 0.000 1.650 399 T HN -0.175 nan 8.240 nan 0.000 0.489 400 T N 2.600 117.258 114.554 0.173 0.000 2.780 400 T HA 0.524 4.874 4.350 0.000 0.000 0.294 400 T C -0.842 173.882 174.700 0.040 0.000 0.949 400 T CA -0.064 62.044 62.100 0.013 0.000 1.074 400 T CB -0.346 68.527 68.868 0.008 0.000 0.910 400 T HN 0.458 nan 8.240 nan 0.000 0.501 401 Y N 1.180 121.280 120.300 -0.333 0.000 2.496 401 Y HA 0.799 5.349 4.550 0.000 0.000 0.331 401 Y C -1.244 174.109 175.900 -0.911 0.000 1.140 401 Y CA -2.243 55.297 58.100 -0.934 0.000 1.166 401 Y CB 0.726 38.770 38.460 -0.693 0.000 1.249 401 Y HN 0.403 nan 8.280 nan 0.000 0.479 402 F N 3.219 122.423 119.950 -1.243 0.000 2.375 402 F HA 0.557 5.084 4.527 -0.000 0.000 0.361 402 F C -2.275 173.441 175.800 -0.141 0.000 1.117 402 F CA -2.703 54.930 58.000 -0.611 0.000 1.037 402 F CB 1.394 40.062 39.000 -0.555 0.000 1.192 402 F HN 0.365 nan 8.300 nan 0.000 0.452 403 P HA 0.105 nan 4.420 nan 0.000 0.271 403 P C -2.568 174.830 177.300 0.164 0.000 1.244 403 P CA -1.086 62.099 63.100 0.141 0.000 0.793 403 P CB -0.144 31.588 31.700 0.052 0.000 0.984 404 P HA 0.036 nan 4.420 nan 0.000 0.268 404 P C 0.951 178.340 177.300 0.148 0.000 1.204 404 P CA 1.109 64.307 63.100 0.164 0.000 0.768 404 P CB -0.044 31.735 31.700 0.132 0.000 0.842 405 G N 2.455 111.356 108.800 0.169 0.000 2.225 405 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 405 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 405 G C 0.826 175.840 174.900 0.189 0.000 0.988 405 G CA 0.123 45.313 45.100 0.151 0.000 0.625 405 G HN 0.432 nan 8.290 nan 0.000 0.527 406 I N 0.155 120.866 120.570 0.234 0.000 2.339 406 I HA 0.138 4.308 4.170 0.000 0.000 0.245 406 I C 2.637 178.991 176.117 0.395 0.000 1.096 406 I CA 1.396 62.884 61.300 0.314 0.000 1.408 406 I CB -1.208 36.901 38.000 0.181 0.000 1.092 406 I HN 0.282 nan 8.210 nan 0.000 0.423 407 L N 1.156 122.611 121.223 0.386 0.000 2.083 407 L HA -0.190 4.150 4.340 0.000 0.000 0.209 407 L C 2.602 179.557 176.870 0.141 0.000 1.083 407 L CA 2.417 57.377 54.840 0.199 0.000 0.752 407 L CB -0.944 41.110 42.059 -0.008 0.000 0.899 407 L HN 0.430 nan 8.230 nan 0.000 0.433 408 T N -4.364 110.279 114.554 0.148 0.000 2.951 408 T HA -0.126 4.224 4.350 0.000 0.000 0.268 408 T C 1.775 176.439 174.700 -0.060 0.000 1.073 408 T CA 0.851 63.004 62.100 0.088 0.000 1.134 408 T CB -0.293 68.634 68.868 0.099 0.000 0.884 408 T HN 0.375 nan 8.240 nan 0.000 0.479 409 Q N -0.090 119.678 119.800 -0.054 0.000 2.163 409 Q HA 0.101 4.441 4.340 0.000 0.000 0.198 409 Q C 0.962 176.648 176.000 -0.523 0.000 0.954 409 Q CA 1.195 56.817 55.803 -0.302 0.000 0.851 409 Q CB -0.000 28.548 28.738 -0.317 0.000 0.928 409 Q HN 0.776 nan 8.270 nan 0.000 0.459 410 Y N -1.757 118.469 120.300 -0.123 0.000 2.499 410 Y HA 0.267 4.817 4.550 -0.000 0.000 0.253 410 Y C 1.978 177.756 175.900 -0.203 0.000 1.105 410 Y CA 0.030 58.042 58.100 -0.148 0.000 1.240 410 Y CB 0.196 38.611 38.460 -0.075 0.000 1.289 410 Y HN 0.079 nan 8.280 nan 0.000 0.534 411 G N 0.922 109.638 108.800 -0.140 0.000 2.469 411 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 411 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 411 G C 1.675 176.108 174.900 -0.777 0.000 1.150 411 G CA 1.085 45.987 45.100 -0.331 0.000 0.763 411 G HN 0.293 nan 8.290 nan 0.000 0.561 412 R N -0.492 119.243 120.500 -1.275 0.000 2.170 412 R HA -0.041 4.299 4.340 0.000 0.000 0.242 412 R C 2.510 178.592 176.300 -0.364 0.000 1.145 412 R CA 1.040 56.535 56.100 -1.009 0.000 0.984 412 R CB -0.249 29.578 30.300 -0.789 0.000 0.869 412 R HN 0.361 nan 8.270 nan 0.000 0.455 413 V N 0.816 120.562 119.914 -0.279 0.000 2.871 413 V HA -0.132 3.988 4.120 0.000 0.000 0.256 413 V C 2.165 178.163 176.094 -0.159 0.000 1.082 413 V CA 0.963 63.162 62.300 -0.169 0.000 1.105 413 V CB -0.320 31.430 31.823 -0.121 0.000 0.713 413 V HN 0.337 nan 8.190 nan 0.000 0.473 414 L N 0.921 122.086 121.223 -0.097 0.000 2.013 414 L HA -0.203 4.137 4.340 0.000 0.000 0.212 414 L C 2.444 179.256 176.870 -0.096 0.000 1.073 414 L CA 2.283 57.085 54.840 -0.062 0.000 0.753 414 L CB -0.188 41.932 42.059 0.102 0.000 0.890 414 L HN 0.481 nan 8.230 nan 0.000 0.432 415 R N -0.961 119.575 120.500 0.061 0.000 2.577 415 R HA 0.150 4.490 4.340 0.000 0.000 0.344 415 R C 0.494 176.946 176.300 0.255 0.000 1.037 415 R CA -0.261 55.965 56.100 0.210 0.000 1.102 415 R CB -0.017 30.469 30.300 0.309 0.000 1.313 415 R HN 0.194 nan 8.270 nan 0.000 0.561 416 Q N 2.674 122.548 119.800 0.123 0.000 2.271 416 Q HA 0.193 4.533 4.340 0.000 0.000 0.273 416 Q C -2.116 174.011 176.000 0.211 0.000 1.051 416 Q CA -2.026 53.852 55.803 0.125 0.000 0.901 416 Q CB 0.894 29.647 28.738 0.025 0.000 1.174 416 Q HN 0.054 nan 8.270 nan 0.000 0.385 417 P HA -0.053 nan 4.420 nan 0.000 0.266 417 P C -1.257 176.038 177.300 -0.009 0.000 1.195 417 P CA 0.009 63.050 63.100 -0.097 0.000 0.768 417 P CB 0.647 32.047 31.700 -0.500 0.000 0.838 418 V N 3.834 123.760 119.914 0.021 0.000 2.259 418 V HA 0.131 4.251 4.120 0.000 0.000 0.267 418 V C 0.751 176.809 176.094 -0.060 0.000 1.051 418 V CA 0.214 62.523 62.300 0.015 0.000 0.830 418 V CB -0.054 31.820 31.823 0.085 0.000 1.080 418 V HN 0.780 nan 8.190 nan 0.000 0.467 419 D N 4.074 124.439 120.400 -0.059 0.000 4.438 419 D HA -0.302 4.338 4.640 0.000 0.000 0.158 419 D C 1.321 177.590 176.300 -0.051 0.000 0.686 419 D CA 2.343 56.323 54.000 -0.034 0.000 1.183 419 D CB -0.269 40.527 40.800 -0.008 0.000 0.623 419 D HN 0.563 nan 8.370 nan 0.000 0.521 420 R N -0.117 120.377 120.500 -0.009 0.000 2.509 420 R HA 0.459 4.799 4.340 0.000 0.000 0.300 420 R C -0.280 176.090 176.300 0.117 0.000 0.985 420 R CA -0.165 56.019 56.100 0.140 0.000 1.092 420 R CB 0.442 30.781 30.300 0.065 0.000 1.237 420 R HN 0.281 nan 8.270 nan 0.000 0.546 421 I N 1.344 121.839 120.570 -0.125 0.000 2.325 421 I HA 0.211 4.381 4.170 0.000 0.000 0.291 421 I C -0.577 175.159 176.117 -0.635 0.000 1.019 421 I CA -0.573 60.561 61.300 -0.276 0.000 1.302 421 I CB 0.559 38.390 38.000 -0.282 0.000 1.401 421 I HN -0.067 nan 8.210 nan 0.000 0.485 422 Y N 5.436 125.469 120.300 -0.444 0.000 2.487 422 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 422 Y C -0.524 175.034 175.900 -0.571 0.000 1.076 422 Y CA -0.771 57.102 58.100 -0.378 0.000 1.115 422 Y CB 1.508 39.885 38.460 -0.137 0.000 1.235 422 Y HN 0.285 nan 8.280 nan 0.000 0.468 423 F N 1.374 121.437 119.950 0.189 0.000 2.427 423 F HA 0.715 5.242 4.527 -0.000 0.000 0.348 423 F C 0.423 176.299 175.800 0.127 0.000 1.125 423 F CA -0.597 57.484 58.000 0.135 0.000 0.989 423 F CB 1.063 40.128 39.000 0.109 0.000 1.165 423 F HN 0.612 nan 8.300 nan 0.000 0.442 424 A N 2.312 125.281 122.820 0.248 0.000 3.444 424 A HA 0.959 5.279 4.320 0.000 0.000 0.189 424 A C 0.404 178.116 177.584 0.214 0.000 1.542 424 A CA -0.392 51.753 52.037 0.180 0.000 0.867 424 A CB -0.047 19.018 19.000 0.108 0.000 1.712 424 A HN 1.484 nan 8.150 nan 0.000 0.556 425 G N -2.584 106.322 108.800 0.176 0.000 2.785 425 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 425 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 425 G C 0.373 175.401 174.900 0.214 0.000 1.155 425 G CA 0.567 45.779 45.100 0.187 0.000 0.760 425 G HN 1.473 nan 8.290 nan 0.000 0.624 426 T N 0.171 114.854 114.554 0.215 0.000 2.881 426 T HA -0.067 4.283 4.350 0.000 0.000 0.270 426 T C 2.098 176.997 174.700 0.332 0.000 1.068 426 T CA 2.536 64.790 62.100 0.257 0.000 1.131 426 T CB -0.164 68.852 68.868 0.247 0.000 0.871 426 T HN 0.604 nan 8.240 nan 0.000 0.479 427 E N 0.544 120.943 120.200 0.332 0.000 2.331 427 E HA -0.069 4.281 4.350 0.000 0.000 0.199 427 E C 2.145 178.995 176.600 0.416 0.000 1.008 427 E CA 1.549 58.193 56.400 0.407 0.000 0.843 427 E CB -0.138 29.762 29.700 0.333 0.000 0.761 427 E HN 0.704 nan 8.360 nan 0.000 0.507 428 T N -2.858 111.909 114.554 0.354 0.000 3.069 428 T HA 0.486 4.836 4.350 0.000 0.000 0.252 428 T C 0.804 175.742 174.700 0.396 0.000 1.053 428 T CA -0.004 62.306 62.100 0.350 0.000 0.964 428 T CB 0.304 69.355 68.868 0.306 0.000 1.005 428 T HN 0.102 nan 8.240 nan 0.000 0.532 429 A N 1.916 124.974 122.820 0.397 0.000 2.346 429 A HA 0.534 4.854 4.320 0.000 0.000 0.252 429 A C 1.432 179.292 177.584 0.459 0.000 1.089 429 A CA 0.190 52.467 52.037 0.401 0.000 0.797 429 A CB 0.237 19.435 19.000 0.329 0.000 1.047 429 A HN 0.517 nan 8.150 nan 0.000 0.494 430 T N -2.616 112.184 114.554 0.411 0.000 3.043 430 T HA 0.269 4.619 4.350 0.000 0.000 0.272 430 T C 0.108 174.923 174.700 0.190 0.000 0.990 430 T CA 0.532 62.828 62.100 0.325 0.000 0.897 430 T CB -0.419 68.581 68.868 0.220 0.000 1.111 430 T HN 0.773 nan 8.240 nan 0.000 0.529 431 H N -0.892 118.211 119.070 0.055 0.000 3.018 431 H HA 0.277 4.833 4.556 -0.000 0.000 0.334 431 H C -1.043 174.301 175.328 0.027 0.000 0.983 431 H CA -1.034 54.964 56.048 -0.083 0.000 1.363 431 H CB 0.839 30.608 29.762 0.011 0.000 1.668 431 H HN 0.306 nan 8.280 nan 0.000 0.513 432 W N 2.065 123.123 121.300 -0.404 0.000 4.706 432 W HA -0.246 4.414 4.660 -0.000 0.000 0.366 432 W C 0.466 176.939 176.519 -0.077 0.000 1.382 432 W CA 0.929 58.008 57.345 -0.443 0.000 0.832 432 W CB -1.800 27.309 29.460 -0.585 0.000 2.504 432 W HN 0.408 nan 8.180 nan 0.000 1.403 433 S N 0.525 116.281 115.700 0.093 0.000 2.558 433 S HA 0.386 4.856 4.470 0.000 0.000 0.288 433 S C 1.460 176.312 174.600 0.420 0.000 1.318 433 S CA 1.795 60.169 58.200 0.290 0.000 1.056 433 S CB 0.846 64.278 63.200 0.388 0.000 0.853 433 S HN 1.509 nan 8.310 nan 0.000 0.505 434 G N 2.743 111.843 108.800 0.499 0.000 2.241 434 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 434 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 434 G C -0.150 174.896 174.900 0.243 0.000 0.998 434 G CA 0.394 45.787 45.100 0.488 0.000 0.621 434 G HN 0.690 nan 8.290 nan 0.000 0.519 435 Y N -0.483 119.947 120.300 0.215 0.000 2.602 435 Y HA 0.721 5.271 4.550 -0.000 0.000 0.330 435 Y C 2.003 177.951 175.900 0.080 0.000 1.114 435 Y CA -0.686 57.487 58.100 0.122 0.000 1.182 435 Y CB 0.793 39.313 38.460 0.101 0.000 1.305 435 Y HN -0.018 nan 8.280 nan 0.000 0.502 436 M N -0.063 119.653 119.600 0.193 0.000 2.108 436 M HA -0.231 4.249 4.480 0.000 0.000 0.261 436 M C 1.903 178.269 176.300 0.109 0.000 1.066 436 M CA 2.000 57.374 55.300 0.123 0.000 1.107 436 M CB -0.244 32.419 32.600 0.105 0.000 1.356 436 M HN 0.795 nan 8.290 nan 0.000 0.406 437 E N 0.575 120.816 120.200 0.068 0.000 2.065 437 E HA -0.178 4.172 4.350 0.000 0.000 0.201 437 E C 1.912 178.581 176.600 0.115 0.000 1.016 437 E CA 2.187 58.597 56.400 0.016 0.000 0.818 437 E CB -0.726 28.859 29.700 -0.191 0.000 0.749 437 E HN 0.457 nan 8.360 nan 0.000 0.453 438 G N -0.124 108.795 108.800 0.200 0.000 2.422 438 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 438 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 438 G C 1.694 176.711 174.900 0.195 0.000 1.140 438 G CA 1.097 46.334 45.100 0.228 0.000 0.775 438 G HN 0.479 nan 8.290 nan 0.000 0.545 439 A N 0.364 123.288 122.820 0.173 0.000 1.883 439 A HA -0.014 4.306 4.320 0.000 0.000 0.217 439 A C 2.619 180.265 177.584 0.104 0.000 1.186 439 A CA 2.041 54.161 52.037 0.139 0.000 0.624 439 A CB -0.770 18.301 19.000 0.118 0.000 0.822 439 A HN 0.269 nan 8.150 nan 0.000 0.444 440 V N 0.152 120.119 119.914 0.088 0.000 2.295 440 V HA -0.269 3.851 4.120 0.000 0.000 0.246 440 V C 2.578 178.711 176.094 0.065 0.000 1.049 440 V CA 2.279 64.616 62.300 0.062 0.000 1.024 440 V CB -0.775 31.077 31.823 0.049 0.000 0.648 440 V HN 0.755 nan 8.190 nan 0.000 0.447 441 E N 0.524 120.783 120.200 0.098 0.000 2.038 441 E HA -0.274 4.076 4.350 0.000 0.000 0.195 441 E C 2.241 178.879 176.600 0.063 0.000 1.000 441 E CA 1.777 58.241 56.400 0.107 0.000 0.803 441 E CB -0.212 29.600 29.700 0.187 0.000 0.750 441 E HN 0.531 nan 8.360 nan 0.000 0.448 442 A N 0.756 123.638 122.820 0.103 0.000 1.933 442 A HA -0.076 4.244 4.320 0.000 0.000 0.218 442 A C 2.406 180.009 177.584 0.031 0.000 1.175 442 A CA 1.751 53.837 52.037 0.082 0.000 0.628 442 A CB -1.070 18.030 19.000 0.167 0.000 0.814 442 A HN 0.465 nan 8.150 nan 0.000 0.444 443 G N -0.352 108.473 108.800 0.041 0.000 2.421 443 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 443 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 443 G C 1.438 176.321 174.900 -0.027 0.000 1.171 443 G CA 0.975 46.086 45.100 0.017 0.000 0.775 443 G HN 0.649 nan 8.290 nan 0.000 0.543 444 E N -0.274 119.905 120.200 -0.035 0.000 2.152 444 E HA -0.037 4.313 4.350 0.000 0.000 0.192 444 E C 2.507 179.030 176.600 -0.129 0.000 0.983 444 E CA 0.150 56.513 56.400 -0.062 0.000 0.818 444 E CB -0.064 29.615 29.700 -0.036 0.000 0.758 444 E HN 0.319 nan 8.360 nan 0.000 0.467 445 R N 1.004 121.391 120.500 -0.188 0.000 2.090 445 R HA -0.062 4.278 4.340 0.000 0.000 0.228 445 R C 2.124 178.244 176.300 -0.299 0.000 1.110 445 R CA 1.200 57.079 56.100 -0.369 0.000 0.973 445 R CB -0.105 29.804 30.300 -0.651 0.000 0.869 445 R HN 0.117 nan 8.270 nan 0.000 0.440 446 A N 0.923 123.639 122.820 -0.173 0.000 1.898 446 A HA -0.021 4.299 4.320 0.000 0.000 0.216 446 A C 2.377 179.846 177.584 -0.192 0.000 1.181 446 A CA 1.461 53.429 52.037 -0.115 0.000 0.620 446 A CB -0.656 18.337 19.000 -0.012 0.000 0.819 446 A HN 0.498 nan 8.150 nan 0.000 0.442 447 A N 0.032 122.758 122.820 -0.156 0.000 1.883 447 A HA -0.216 4.104 4.320 0.000 0.000 0.217 447 A C 2.245 179.703 177.584 -0.210 0.000 1.186 447 A CA 1.687 53.624 52.037 -0.166 0.000 0.624 447 A CB -0.526 18.413 19.000 -0.102 0.000 0.822 447 A HN 0.536 nan 8.150 nan 0.000 0.444 448 R N -0.590 119.796 120.500 -0.191 0.000 2.148 448 R HA -0.101 4.239 4.340 0.000 0.000 0.227 448 R C 2.053 178.231 176.300 -0.204 0.000 1.103 448 R CA 1.314 57.309 56.100 -0.176 0.000 0.983 448 R CB -0.249 29.955 30.300 -0.160 0.000 0.874 448 R HN 0.693 nan 8.270 nan 0.000 0.451 449 E N 0.519 120.554 120.200 -0.275 0.000 2.106 449 E HA -0.158 4.192 4.350 0.000 0.000 0.192 449 E C 1.958 178.267 176.600 -0.486 0.000 0.984 449 E CA 0.957 57.185 56.400 -0.286 0.000 0.806 449 E CB -0.009 29.550 29.700 -0.236 0.000 0.750 449 E HN 0.313 nan 8.360 nan 0.000 0.458 450 I N 0.994 121.134 120.570 -0.717 0.000 2.202 450 I HA -0.279 3.891 4.170 0.000 0.000 0.242 450 I C 2.323 178.102 176.117 -0.563 0.000 1.091 450 I CA 0.856 61.609 61.300 -0.910 0.000 1.368 450 I CB -0.167 37.340 38.000 -0.820 0.000 1.058 450 I HN 0.126 nan 8.210 nan 0.000 0.410 451 L N 0.037 121.060 121.223 -0.334 0.000 2.089 451 L HA -0.318 4.022 4.340 0.000 0.000 0.213 451 L C 2.699 179.489 176.870 -0.134 0.000 1.079 451 L CA 1.868 56.593 54.840 -0.192 0.000 0.758 451 L CB -0.999 40.988 42.059 -0.120 0.000 0.891 451 L HN 0.421 nan 8.230 nan 0.000 0.433 452 H N -0.128 118.823 119.070 -0.197 0.000 2.333 452 H HA -0.077 4.479 4.556 0.000 0.000 0.302 452 H C 2.168 177.437 175.328 -0.100 0.000 1.075 452 H CA 1.440 57.418 56.048 -0.117 0.000 1.348 452 H CB 0.046 29.760 29.762 -0.081 0.000 1.393 452 H HN 0.242 nan 8.280 nan 0.000 0.509 453 A N 0.772 123.478 122.820 -0.190 0.000 1.948 453 A HA -0.226 4.094 4.320 0.000 0.000 0.220 453 A C 2.307 179.809 177.584 -0.136 0.000 1.177 453 A CA 2.086 54.026 52.037 -0.161 0.000 0.636 453 A CB -0.745 18.138 19.000 -0.195 0.000 0.815 453 A HN 0.598 nan 8.150 nan 0.000 0.449 454 M N -1.635 117.856 119.600 -0.181 0.000 2.618 454 M HA 0.148 4.628 4.480 0.000 0.000 0.240 454 M C 1.447 177.699 176.300 -0.080 0.000 1.123 454 M CA 0.786 56.044 55.300 -0.069 0.000 1.060 454 M CB 0.110 32.671 32.600 -0.065 0.000 1.535 454 M HN 0.666 nan 8.290 nan 0.000 0.507 455 G N 0.858 109.568 108.800 -0.150 0.000 2.179 455 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 455 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 455 G C 0.958 175.813 174.900 -0.075 0.000 0.977 455 G CA 0.524 45.548 45.100 -0.127 0.000 0.641 455 G HN 0.474 nan 8.290 nan 0.000 0.533 456 K N -0.080 120.280 120.400 -0.066 0.000 2.217 456 K HA 0.188 4.508 4.320 0.000 0.000 0.202 456 K C 1.436 178.027 176.600 -0.016 0.000 1.051 456 K CA 1.436 57.701 56.287 -0.038 0.000 0.952 456 K CB 0.146 32.621 32.500 -0.043 0.000 0.736 456 K HN 0.850 nan 8.250 nan 0.000 0.453 457 I N -1.583 118.989 120.570 0.004 0.000 2.865 457 I HA 0.431 4.601 4.170 0.000 0.000 0.302 457 I C -2.999 173.199 176.117 0.136 0.000 1.140 457 I CA -3.008 58.321 61.300 0.048 0.000 1.021 457 I CB 2.481 40.502 38.000 0.035 0.000 1.233 457 I HN -0.262 nan 8.210 nan 0.000 0.427 458 P HA 0.134 nan 4.420 nan 0.000 0.274 458 P C 0.255 177.664 177.300 0.182 0.000 1.256 458 P CA -0.024 63.187 63.100 0.184 0.000 0.795 458 P CB 1.183 32.941 31.700 0.097 0.000 1.038 459 E N 0.851 121.113 120.200 0.103 0.000 2.058 459 E HA -0.260 4.090 4.350 0.000 0.000 0.194 459 E C 1.426 177.993 176.600 -0.055 0.000 0.997 459 E CA 1.809 58.081 56.400 -0.212 0.000 0.801 459 E CB -0.435 29.161 29.700 -0.174 0.000 0.746 459 E HN 0.519 nan 8.360 nan 0.000 0.450 460 D N 0.183 120.594 120.400 0.019 0.000 2.315 460 D HA -0.245 4.395 4.640 0.000 0.000 0.211 460 D C 1.156 177.493 176.300 0.061 0.000 0.977 460 D CA 1.130 55.158 54.000 0.047 0.000 0.894 460 D CB -0.205 40.620 40.800 0.042 0.000 0.910 460 D HN 0.399 nan 8.370 nan 0.000 0.490 461 E N -0.473 119.753 120.200 0.043 0.000 2.479 461 E HA 0.153 4.503 4.350 0.000 0.000 0.193 461 E C 2.043 178.650 176.600 0.011 0.000 1.049 461 E CA -0.318 56.105 56.400 0.037 0.000 0.870 461 E CB 0.256 29.973 29.700 0.029 0.000 0.944 461 E HN 0.372 nan 8.360 nan 0.000 0.492 462 I N -0.100 120.465 120.570 -0.007 0.000 2.142 462 I HA -0.190 3.980 4.170 0.000 0.000 0.240 462 I C 0.458 176.462 176.117 -0.188 0.000 1.078 462 I CA 1.089 62.316 61.300 -0.121 0.000 1.343 462 I CB 0.003 37.914 38.000 -0.147 0.000 1.046 462 I HN 0.107 nan 8.210 nan 0.000 0.405 463 W N 1.568 122.866 121.300 -0.003 0.000 2.361 463 W HA 0.491 5.151 4.660 -0.000 0.000 0.309 463 W C 0.118 176.644 176.519 0.012 0.000 1.122 463 W CA -0.166 57.188 57.345 0.015 0.000 1.208 463 W CB 0.611 30.081 29.460 0.017 0.000 1.246 463 W HN -0.015 nan 8.180 nan 0.000 0.490 464 Q N 2.777 122.704 119.800 0.212 0.000 2.285 464 Q HA 0.409 4.749 4.340 0.000 0.000 0.269 464 Q C 0.015 176.091 176.000 0.127 0.000 1.030 464 Q CA -0.514 55.366 55.803 0.128 0.000 0.788 464 Q CB 1.711 30.487 28.738 0.064 0.000 1.266 464 Q HN 0.554 nan 8.270 nan 0.000 0.438 465 S N 2.501 118.261 115.700 0.100 0.000 2.617 465 S HA 0.353 4.823 4.470 0.000 0.000 0.259 465 S C -0.165 174.480 174.600 0.075 0.000 1.301 465 S CA -0.462 57.790 58.200 0.086 0.000 0.984 465 S CB 1.217 64.451 63.200 0.057 0.000 0.954 465 S HN 0.691 nan 8.310 nan 0.000 0.572 466 E N 0.325 120.569 120.200 0.073 0.000 2.246 466 E HA 0.561 4.911 4.350 0.000 0.000 0.266 466 E C -2.961 173.671 176.600 0.053 0.000 0.880 466 E CA -2.060 54.380 56.400 0.065 0.000 0.762 466 E CB 1.105 30.854 29.700 0.082 0.000 1.180 466 E HN 0.512 nan 8.360 nan 0.000 0.416 467 P HA 0.028 nan 4.420 nan 0.000 0.264 467 P C -0.876 176.444 177.300 0.034 0.000 1.183 467 P CA 0.006 63.126 63.100 0.032 0.000 0.763 467 P CB 0.450 32.166 31.700 0.026 0.000 0.807 468 E N 2.318 122.536 120.200 0.030 0.000 2.417 468 E HA 0.073 4.423 4.350 0.000 0.000 0.261 468 E C -0.120 176.493 176.600 0.022 0.000 1.000 468 E CA -0.300 56.118 56.400 0.029 0.000 0.919 468 E CB 0.301 30.016 29.700 0.024 0.000 0.955 468 E HN 0.334 nan 8.360 nan 0.000 0.455 469 S N 3.326 119.038 115.700 0.019 0.000 2.546 469 S HA -0.040 4.430 4.470 0.000 0.000 0.290 469 S C 1.188 175.795 174.600 0.012 0.000 1.290 469 S CA -0.154 58.055 58.200 0.015 0.000 1.069 469 S CB 0.656 63.861 63.200 0.008 0.000 0.846 469 S HN 0.572 nan 8.310 nan 0.000 0.495 470 V N 2.388 122.310 119.914 0.013 0.000 2.719 470 V HA 0.011 4.131 4.120 0.000 0.000 0.252 470 V C 1.765 177.865 176.094 0.010 0.000 1.065 470 V CA 1.437 63.744 62.300 0.011 0.000 1.086 470 V CB -0.721 31.110 31.823 0.012 0.000 0.700 470 V HN 0.800 nan 8.190 nan 0.000 0.467 471 D N 1.423 121.830 120.400 0.012 0.000 2.123 471 D HA -0.002 4.638 4.640 0.000 0.000 0.200 471 D C 0.923 177.224 176.300 0.001 0.000 0.976 471 D CA 1.482 55.489 54.000 0.011 0.000 0.831 471 D CB 0.279 41.091 40.800 0.020 0.000 0.974 471 D HN 0.512 nan 8.370 nan 0.000 0.469 472 V N 3.654 123.564 119.914 -0.007 0.000 2.260 472 V HA 0.215 4.335 4.120 0.000 0.000 0.263 472 V C -2.319 173.765 176.094 -0.016 0.000 1.036 472 V CA -1.368 60.919 62.300 -0.023 0.000 0.874 472 V CB 1.002 32.795 31.823 -0.050 0.000 1.116 472 V HN -0.031 nan 8.190 nan 0.000 0.454 473 P HA 0.402 nan 4.420 nan 0.000 0.274 473 P C -0.430 176.869 177.300 -0.001 0.000 1.231 473 P CA -0.086 63.013 63.100 -0.000 0.000 0.790 473 P CB 1.635 33.337 31.700 0.003 0.000 0.951 474 A N 2.682 125.506 122.820 0.007 0.000 2.260 474 A HA 0.351 4.671 4.320 0.000 0.000 0.314 474 A C 0.202 177.791 177.584 0.008 0.000 1.257 474 A CA -0.500 51.544 52.037 0.011 0.000 0.871 474 A CB 0.204 19.221 19.000 0.029 0.000 1.166 474 A HN 0.410 nan 8.150 nan 0.000 0.522 475 Q N 2.510 122.313 119.800 0.005 0.000 2.340 475 Q HA 0.365 4.705 4.340 0.000 0.000 0.249 475 Q C -2.155 173.846 176.000 0.003 0.000 0.957 475 Q CA -1.798 54.006 55.803 0.003 0.000 0.882 475 Q CB 0.498 29.236 28.738 0.001 0.000 1.235 475 Q HN 0.600 nan 8.270 nan 0.000 0.439 476 P HA 0.235 nan 4.420 nan 0.000 0.274 476 P C -0.430 176.866 177.300 -0.006 0.000 1.246 476 P CA -0.456 62.642 63.100 -0.004 0.000 0.795 476 P CB 0.835 32.532 31.700 -0.005 0.000 1.006 477 I N 1.284 121.847 120.570 -0.013 0.000 2.342 477 I HA 0.221 4.391 4.170 0.000 0.000 0.291 477 I C 1.047 177.156 176.117 -0.013 0.000 1.010 477 I CA 0.005 61.296 61.300 -0.015 0.000 1.308 477 I CB 0.364 38.348 38.000 -0.027 0.000 1.400 477 I HN 0.415 nan 8.210 nan 0.000 0.488 478 T N 1.758 116.309 114.554 -0.005 0.000 2.885 478 T HA 0.766 5.116 4.350 0.000 0.000 0.285 478 T C -0.091 174.605 174.700 -0.005 0.000 1.019 478 T CA -0.696 61.403 62.100 -0.002 0.000 1.010 478 T CB 1.977 70.850 68.868 0.009 0.000 1.022 478 T HN 0.664 nan 8.240 nan 0.000 0.466 479 T N -0.753 113.795 114.554 -0.010 0.000 2.861 479 T HA 0.644 4.994 4.350 0.000 0.000 0.287 479 T C 0.550 175.257 174.700 0.012 0.000 1.003 479 T CA -0.601 61.486 62.100 -0.022 0.000 0.977 479 T CB 1.214 70.045 68.868 -0.062 0.000 0.996 479 T HN 1.043 nan 8.240 nan 0.000 0.448 480 T N 0.671 115.238 114.554 0.022 0.000 2.701 480 T HA 0.211 4.561 4.350 0.000 0.000 0.303 480 T C 0.825 175.598 174.700 0.121 0.000 1.030 480 T CA -0.498 61.648 62.100 0.077 0.000 1.010 480 T CB 0.126 69.038 68.868 0.072 0.000 1.007 480 T HN 0.559 nan 8.240 nan 0.000 0.532 481 F N 0.700 120.680 119.950 0.051 0.000 2.206 481 F HA 0.129 4.656 4.527 0.000 0.000 0.298 481 F C 1.824 177.713 175.800 0.149 0.000 1.090 481 F CA 0.948 59.021 58.000 0.122 0.000 1.323 481 F CB -0.533 38.531 39.000 0.106 0.000 1.028 481 F HN 0.459 nan 8.300 nan 0.000 0.492 482 L N 0.608 121.883 121.223 0.086 0.000 2.005 482 L HA -0.192 4.148 4.340 0.000 0.000 0.207 482 L C 2.344 179.174 176.870 -0.066 0.000 1.072 482 L CA 1.892 56.733 54.840 0.002 0.000 0.744 482 L CB -1.066 41.050 42.059 0.095 0.000 0.895 482 L HN 0.076 nan 8.230 nan 0.000 0.433 483 E N -0.497 119.679 120.200 -0.040 0.000 2.136 483 E HA -0.325 4.025 4.350 0.000 0.000 0.202 483 E C 2.380 178.858 176.600 -0.202 0.000 1.019 483 E CA 1.638 57.975 56.400 -0.105 0.000 0.819 483 E CB -0.182 29.458 29.700 -0.100 0.000 0.739 483 E HN 0.293 nan 8.360 nan 0.000 0.458 484 R N -0.748 119.580 120.500 -0.286 0.000 2.148 484 R HA -0.068 4.272 4.340 0.000 0.000 0.223 484 R C 1.541 177.424 176.300 -0.695 0.000 1.088 484 R CA 1.025 56.827 56.100 -0.497 0.000 0.985 484 R CB 0.214 30.153 30.300 -0.603 0.000 0.880 484 R HN 0.306 nan 8.270 nan 0.000 0.451 485 H N -1.392 117.472 119.070 -0.343 0.000 3.241 485 H HA 0.161 4.717 4.556 0.000 0.000 0.260 485 H C 0.169 175.363 175.328 -0.224 0.000 1.084 485 H CA -0.252 55.589 56.048 -0.345 0.000 1.203 485 H CB 0.526 29.919 29.762 -0.616 0.000 1.524 485 H HN 0.050 nan 8.280 nan 0.000 0.521 486 L N 4.595 125.765 121.223 -0.088 0.000 2.514 486 L HA 0.019 4.359 4.340 0.000 0.000 0.280 486 L C -1.596 175.234 176.870 -0.066 0.000 1.223 486 L CA -1.230 53.583 54.840 -0.045 0.000 0.864 486 L CB 0.276 42.334 42.059 -0.002 0.000 1.118 486 L HN 0.007 nan 8.230 nan 0.000 0.494 487 P HA 0.099 nan 4.420 nan 0.000 0.274 487 P C -0.679 176.558 177.300 -0.105 0.000 1.256 487 P CA -0.565 62.488 63.100 -0.078 0.000 0.795 487 P CB 0.837 32.495 31.700 -0.071 0.000 1.038 488 S N -0.627 114.993 115.700 -0.133 0.000 2.655 488 S HA 0.144 4.614 4.470 0.000 0.000 0.265 488 S C 1.489 175.940 174.600 -0.249 0.000 1.240 488 S CA -0.630 57.466 58.200 -0.174 0.000 0.986 488 S CB -0.090 63.008 63.200 -0.171 0.000 0.985 488 S HN 0.204 nan 8.310 nan 0.000 0.562 489 V N 2.202 121.910 119.914 -0.344 0.000 2.255 489 V HA -0.075 4.045 4.120 0.000 0.000 0.247 489 V C -0.505 175.168 176.094 -0.702 0.000 1.051 489 V CA 1.982 63.999 62.300 -0.472 0.000 1.018 489 V CB -1.858 29.691 31.823 -0.456 0.000 0.641 489 V HN 0.808 nan 8.190 nan 0.000 0.445 490 P HA -0.066 nan 4.420 nan 0.000 0.221 490 P C 1.687 178.768 177.300 -0.365 0.000 1.150 490 P CA 1.814 64.431 63.100 -0.805 0.000 0.800 490 P CB -0.250 31.051 31.700 -0.664 0.000 0.787 491 G N 0.359 108.992 108.800 -0.279 0.000 2.422 491 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 491 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 491 G C 1.468 176.284 174.900 -0.139 0.000 1.140 491 G CA 0.340 45.343 45.100 -0.162 0.000 0.775 491 G HN 0.237 nan 8.290 nan 0.000 0.545 492 L N 0.356 121.479 121.223 -0.166 0.000 2.044 492 L HA 0.190 4.530 4.340 0.000 0.000 0.205 492 L C 2.689 179.490 176.870 -0.114 0.000 1.075 492 L CA 1.212 55.980 54.840 -0.121 0.000 0.747 492 L CB -0.367 41.624 42.059 -0.114 0.000 0.903 492 L HN 0.165 nan 8.230 nan 0.000 0.435 493 L N -0.672 120.452 121.223 -0.165 0.000 2.012 493 L HA -0.238 4.102 4.340 0.000 0.000 0.210 493 L C 2.757 179.579 176.870 -0.080 0.000 1.073 493 L CA 1.467 56.233 54.840 -0.124 0.000 0.748 493 L CB -0.572 41.385 42.059 -0.170 0.000 0.891 493 L HN 0.252 nan 8.230 nan 0.000 0.431 494 R N -0.584 119.862 120.500 -0.090 0.000 2.193 494 R HA -0.147 4.193 4.340 0.000 0.000 0.229 494 R C 2.113 178.389 176.300 -0.040 0.000 1.110 494 R CA 0.940 57.008 56.100 -0.053 0.000 0.988 494 R CB -0.172 30.096 30.300 -0.053 0.000 0.871 494 R HN 0.233 nan 8.270 nan 0.000 0.458 495 L N 0.206 121.400 121.223 -0.048 0.000 2.127 495 L HA 0.001 4.341 4.340 0.000 0.000 0.203 495 L C 1.985 178.840 176.870 -0.025 0.000 1.080 495 L CA 1.209 56.029 54.840 -0.033 0.000 0.768 495 L CB -0.041 41.997 42.059 -0.036 0.000 0.924 495 L HN 0.048 nan 8.230 nan 0.000 0.444 496 I N -0.888 119.665 120.570 -0.028 0.000 2.226 496 I HA -0.239 3.931 4.170 0.000 0.000 0.245 496 I C 2.422 178.531 176.117 -0.013 0.000 1.100 496 I CA 1.392 62.681 61.300 -0.018 0.000 1.374 496 I CB -1.024 36.964 38.000 -0.020 0.000 1.057 496 I HN 0.360 nan 8.210 nan 0.000 0.413 497 G N 0.811 109.602 108.800 -0.015 0.000 2.450 497 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 497 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 497 G C 1.638 176.535 174.900 -0.005 0.000 1.130 497 G CA 0.508 45.604 45.100 -0.007 0.000 0.760 497 G HN 0.225 nan 8.290 nan 0.000 0.557 498 L N 0.681 121.899 121.223 -0.008 0.000 2.240 498 L HA 0.106 4.446 4.340 0.000 0.000 0.211 498 L C 2.635 179.503 176.870 -0.004 0.000 1.106 498 L CA 1.572 56.408 54.840 -0.006 0.000 0.793 498 L CB -0.088 41.966 42.059 -0.008 0.000 0.927 498 L HN 0.135 nan 8.230 nan 0.000 0.446 499 T N -2.397 112.154 114.554 -0.004 0.000 3.129 499 T HA -0.003 4.347 4.350 0.000 0.000 0.251 499 T C 1.479 176.179 174.700 -0.001 0.000 1.117 499 T CA 1.048 63.146 62.100 -0.002 0.000 1.034 499 T CB -0.145 68.721 68.868 -0.003 0.000 0.968 499 T HN 0.303 nan 8.240 nan 0.000 0.526 500 T N 1.052 115.606 114.554 -0.000 0.000 3.031 500 T HA 0.371 4.721 4.350 0.000 0.000 0.254 500 T C 1.162 175.864 174.700 0.002 0.000 1.060 500 T CA 0.490 62.591 62.100 0.002 0.000 1.135 500 T CB -0.272 68.597 68.868 0.003 0.000 0.896 500 T HN 0.544 nan 8.240 nan 0.000 0.472 501 I N 0.000 120.571 120.570 0.002 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.301 61.300 0.002 0.000 1.566 501 I CB 0.000 38.002 38.000 0.003 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494