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 1h1l_1_A DATA FIRST_RESID 1 DATA SEQUENCE TNATGERNLA LIQEVLEVFP ETARKERRKH MMVSDPKMKS VGKCIISNRK DATA SEQUENCE SQPGVMTVRG CAYAGSKGVV FGPIKDMAHI SHGPVGCGQY SRAGRRNYYT DATA SEQUENCE GVSGVDSFGT LNFTSDFQER DIVFGGDKKL SKLIEEMELL FPLTKGITIQ DATA SEQUENCE SECPVGLIGD DISAVANASS KALDKPVIPV RCEGFRGVSQ SLGHHIANDV DATA SEQUENCE VRDWILNNRE GQPFETTPYD VAIIGDYNIG GDAWASRILL EEMGLRVVAQ DATA SEQUENCE WSGDGTLVEM ENTPFVKLNL VHCYRSMNYI ARHMEEKHQI PWMEYNFFGP DATA SEQUENCE TKIAESLRKI ADQFDDTIRA NAEAVIARYE GQMAAIIAKY RPRLEGRKVL DATA SEQUENCE LYMGGLRPRH VIGAYEDLGM EIIAAGYEFA HNDDYDRTLP DLKEGTLLFD DATA SEQUENCE DASSYELEAF VKALKPDLIG SGIKEKYIFQ KMGVPFRQMH SWDYSGPYHG DATA SEQUENCE YDGFAIFARD MDMTLNNPAW NELTAPWL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 N N 0.746 119.441 118.700 -0.009 0.000 2.643 2 N HA 0.643 5.383 4.740 -0.000 0.000 0.305 2 N C 1.340 176.844 175.510 -0.010 0.000 1.283 2 N CA 0.053 53.097 53.050 -0.009 0.000 0.946 2 N CB 0.131 38.612 38.487 -0.010 0.000 1.149 2 N HN 0.796 nan 8.380 nan 0.000 0.600 3 A N -0.843 121.971 122.820 -0.010 0.000 2.067 3 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 3 A C 1.808 179.383 177.584 -0.014 0.000 1.158 3 A CA 1.555 53.586 52.037 -0.010 0.000 0.661 3 A CB -1.252 17.742 19.000 -0.010 0.000 0.801 3 A HN 0.772 nan 8.150 nan 0.000 0.452 4 T N -0.374 114.170 114.554 -0.017 0.000 2.812 4 T HA -0.001 4.349 4.350 -0.000 0.000 0.264 4 T C 2.013 176.698 174.700 -0.025 0.000 1.042 4 T CA 1.271 63.357 62.100 -0.023 0.000 1.140 4 T CB -0.514 68.338 68.868 -0.026 0.000 0.870 4 T HN 0.545 nan 8.240 nan 0.000 0.445 5 G N 1.035 109.823 108.800 -0.020 0.000 2.418 5 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 5 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 5 G C 1.756 176.646 174.900 -0.016 0.000 1.158 5 G CA 1.505 46.594 45.100 -0.019 0.000 0.771 5 G HN 0.628 nan 8.290 nan 0.000 0.545 6 E N 0.468 120.661 120.200 -0.012 0.000 2.051 6 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 6 E C 2.632 179.226 176.600 -0.009 0.000 0.991 6 E CA 2.448 58.843 56.400 -0.008 0.000 0.799 6 E CB -1.065 28.632 29.700 -0.006 0.000 0.748 6 E HN 0.647 nan 8.360 nan 0.000 0.449 7 R N 1.366 121.858 120.500 -0.013 0.000 2.096 7 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 7 R C 2.282 178.570 176.300 -0.019 0.000 1.139 7 R CA 2.050 58.142 56.100 -0.013 0.000 0.952 7 R CB -1.568 28.722 30.300 -0.017 0.000 0.854 7 R HN 0.573 nan 8.270 nan 0.000 0.436 8 N N 0.615 119.295 118.700 -0.033 0.000 2.223 8 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 8 N C 1.854 177.343 175.510 -0.036 0.000 1.016 8 N CA 1.530 54.548 53.050 -0.054 0.000 0.863 8 N CB -0.177 38.264 38.487 -0.076 0.000 0.983 8 N HN 0.496 nan 8.380 nan 0.000 0.429 9 L N 0.176 121.389 121.223 -0.017 0.000 2.156 9 L HA 0.024 4.363 4.340 -0.000 0.000 0.208 9 L C 2.230 179.107 176.870 0.011 0.000 1.095 9 L CA 0.824 55.662 54.840 -0.002 0.000 0.770 9 L CB -0.315 41.744 42.059 0.000 0.000 0.914 9 L HN 0.095 nan 8.230 nan 0.000 0.439 10 A N -0.283 122.543 122.820 0.010 0.000 2.016 10 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 10 A C 2.149 179.755 177.584 0.036 0.000 1.162 10 A CA 0.825 52.875 52.037 0.022 0.000 0.662 10 A CB -0.382 18.627 19.000 0.016 0.000 0.812 10 A HN 0.296 nan 8.150 nan 0.000 0.450 11 L N 0.114 121.355 121.223 0.030 0.000 2.046 11 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 11 L C 2.139 179.074 176.870 0.108 0.000 1.077 11 L CA 1.670 56.545 54.840 0.058 0.000 0.747 11 L CB -0.471 41.606 42.059 0.030 0.000 0.896 11 L HN 0.415 nan 8.230 nan 0.000 0.432 12 I N -0.461 120.163 120.570 0.090 0.000 2.163 12 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 12 I C 2.978 179.171 176.117 0.126 0.000 1.085 12 I CA 1.794 63.175 61.300 0.136 0.000 1.347 12 I CB -0.830 37.215 38.000 0.074 0.000 1.044 12 I HN 0.529 nan 8.210 nan 0.000 0.408 13 Q N 0.711 120.562 119.800 0.083 0.000 2.050 13 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 13 Q C 2.257 178.311 176.000 0.091 0.000 0.980 13 Q CA 2.185 58.032 55.803 0.073 0.000 0.840 13 Q CB -1.551 27.217 28.738 0.050 0.000 0.898 13 Q HN 0.682 nan 8.270 nan 0.000 0.424 14 E N 0.016 120.270 120.200 0.090 0.000 2.110 14 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 14 E C 2.305 178.983 176.600 0.130 0.000 0.988 14 E CA 1.499 57.955 56.400 0.093 0.000 0.804 14 E CB -0.877 28.867 29.700 0.073 0.000 0.745 14 E HN 0.606 nan 8.360 nan 0.000 0.458 15 V N 0.726 120.739 119.914 0.166 0.000 2.453 15 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 15 V C 2.638 178.903 176.094 0.285 0.000 1.048 15 V CA 1.474 63.903 62.300 0.215 0.000 1.049 15 V CB -0.376 31.557 31.823 0.184 0.000 0.672 15 V HN 0.544 nan 8.190 nan 0.000 0.457 16 L N 0.410 121.773 121.223 0.233 0.000 2.551 16 L HA -0.031 4.309 4.340 -0.000 0.000 0.228 16 L C 2.867 179.889 176.870 0.254 0.000 1.153 16 L CA 1.100 56.095 54.840 0.259 0.000 0.851 16 L CB -1.084 41.027 42.059 0.086 0.000 0.959 16 L HN 0.552 nan 8.230 nan 0.000 0.451 17 E N 0.227 120.529 120.200 0.171 0.000 2.204 17 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 17 E C 2.258 178.908 176.600 0.082 0.000 0.990 17 E CA 1.545 58.012 56.400 0.112 0.000 0.821 17 E CB -0.794 28.957 29.700 0.084 0.000 0.750 17 E HN 0.276 nan 8.360 nan 0.000 0.477 18 V N -0.580 119.368 119.914 0.056 0.000 2.809 18 V HA 0.120 4.240 4.120 -0.000 0.000 0.256 18 V C 0.418 176.398 176.094 -0.189 0.000 1.080 18 V CA 0.458 62.681 62.300 -0.130 0.000 1.102 18 V CB -0.579 31.042 31.823 -0.337 0.000 0.705 18 V HN 0.468 nan 8.190 nan 0.000 0.475 19 F N 1.480 121.354 119.950 -0.128 0.000 2.418 19 F HA 0.423 4.949 4.527 -0.001 0.000 0.341 19 F C -1.439 174.320 175.800 -0.069 0.000 1.120 19 F CA -2.367 55.565 58.000 -0.113 0.000 1.232 19 F CB -0.409 38.543 39.000 -0.080 0.000 1.175 19 F HN 0.052 nan 8.300 nan 0.000 0.569 20 P HA -0.031 nan 4.420 nan 0.000 0.267 20 P C 0.775 178.130 177.300 0.092 0.000 1.201 20 P CA 0.010 63.150 63.100 0.067 0.000 0.775 20 P CB 0.591 32.319 31.700 0.048 0.000 0.854 21 E N 0.795 121.028 120.200 0.055 0.000 2.086 21 E HA -0.215 4.134 4.350 -0.000 0.000 0.205 21 E C 1.699 178.322 176.600 0.038 0.000 1.027 21 E CA 2.106 58.532 56.400 0.043 0.000 0.830 21 E CB -0.661 29.056 29.700 0.028 0.000 0.751 21 E HN 0.502 nan 8.360 nan 0.000 0.456 22 T N 0.977 115.553 114.554 0.036 0.000 2.570 22 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 22 T C 1.902 176.618 174.700 0.026 0.000 1.071 22 T CA 2.190 64.307 62.100 0.029 0.000 1.172 22 T CB -0.430 68.457 68.868 0.030 0.000 0.864 22 T HN 0.361 nan 8.240 nan 0.000 0.421 23 A N 1.171 124.020 122.820 0.048 0.000 1.908 23 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 23 A C 2.415 179.938 177.584 -0.103 0.000 1.181 23 A CA 2.314 54.367 52.037 0.027 0.000 0.627 23 A CB -0.880 18.233 19.000 0.188 0.000 0.818 23 A HN 0.343 nan 8.150 nan 0.000 0.445 24 R N -0.500 119.976 120.500 -0.040 0.000 2.091 24 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 24 R C 2.633 178.879 176.300 -0.088 0.000 1.136 24 R CA 2.570 58.614 56.100 -0.094 0.000 0.959 24 R CB -1.350 28.983 30.300 0.054 0.000 0.856 24 R HN 0.764 nan 8.270 nan 0.000 0.437 25 K N 0.618 120.998 120.400 -0.033 0.000 2.155 25 K HA 0.101 4.420 4.320 -0.000 0.000 0.203 25 K C 2.090 178.681 176.600 -0.014 0.000 1.052 25 K CA 1.400 57.677 56.287 -0.016 0.000 0.948 25 K CB -0.587 31.913 32.500 0.000 0.000 0.728 25 K HN 0.520 nan 8.250 nan 0.000 0.448 26 E N 0.444 120.635 120.200 -0.015 0.000 2.072 26 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 26 E C 2.036 178.682 176.600 0.075 0.000 0.982 26 E CA 0.653 57.071 56.400 0.030 0.000 0.803 26 E CB 0.051 29.773 29.700 0.036 0.000 0.755 26 E HN 0.349 nan 8.360 nan 0.000 0.453 27 R N 0.501 120.952 120.500 -0.082 0.000 2.189 27 R HA -0.048 4.292 4.340 -0.000 0.000 0.218 27 R C 2.246 178.547 176.300 0.002 0.000 1.074 27 R CA 0.540 56.570 56.100 -0.118 0.000 0.991 27 R CB -0.472 29.498 30.300 -0.549 0.000 0.883 27 R HN 0.020 nan 8.270 nan 0.000 0.457 28 R N 1.887 122.377 120.500 -0.017 0.000 2.152 28 R HA -0.098 4.241 4.340 -0.000 0.000 0.232 28 R C 1.974 178.293 176.300 0.031 0.000 1.117 28 R CA 2.068 58.177 56.100 0.014 0.000 0.981 28 R CB -0.485 29.816 30.300 0.001 0.000 0.870 28 R HN 0.126 nan 8.270 nan 0.000 0.451 29 K N -0.188 120.224 120.400 0.021 0.000 2.505 29 K HA -0.001 4.319 4.320 -0.000 0.000 0.192 29 K C 0.674 177.185 176.600 -0.149 0.000 1.025 29 K CA 1.133 57.379 56.287 -0.069 0.000 1.086 29 K CB -0.668 31.758 32.500 -0.123 0.000 0.840 29 K HN 0.526 nan 8.250 nan 0.000 0.514 30 H N -0.267 118.797 119.070 -0.011 0.000 2.528 30 H HA 0.319 4.875 4.556 -0.001 0.000 0.282 30 H C 0.137 175.516 175.328 0.085 0.000 1.097 30 H CA 0.032 56.088 56.048 0.012 0.000 1.121 30 H CB 0.107 29.903 29.762 0.058 0.000 1.590 30 H HN 0.534 nan 8.280 nan 0.000 0.553 31 M N 0.464 120.151 119.600 0.145 0.000 2.575 31 M HA 0.568 5.048 4.480 -0.000 0.000 0.284 31 M C -0.971 175.368 176.300 0.064 0.000 1.253 31 M CA -1.072 54.322 55.300 0.158 0.000 0.861 31 M CB 3.614 36.322 32.600 0.180 0.000 1.733 31 M HN 0.001 nan 8.290 nan 0.000 0.462 32 M N 0.934 120.570 119.600 0.060 0.000 2.790 32 M HA 0.751 5.231 4.480 -0.000 0.000 0.272 32 M C -1.619 174.695 176.300 0.024 0.000 1.168 32 M CA -1.021 54.294 55.300 0.025 0.000 0.829 32 M CB 2.173 34.779 32.600 0.009 0.000 1.675 32 M HN 0.665 nan 8.290 nan 0.000 0.505 33 V N 0.013 119.932 119.914 0.009 0.000 2.547 33 V HA 0.856 4.976 4.120 -0.000 0.000 0.299 33 V C 0.114 176.213 176.094 0.009 0.000 1.040 33 V CA -0.187 62.114 62.300 0.002 0.000 0.913 33 V CB 1.292 33.108 31.823 -0.012 0.000 0.992 33 V HN 1.026 nan 8.190 nan 0.000 0.449 34 S N 2.294 118.000 115.700 0.010 0.000 2.601 34 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 34 S C -0.455 174.147 174.600 0.004 0.000 1.305 34 S CA -0.400 57.808 58.200 0.014 0.000 1.022 34 S CB 1.352 64.561 63.200 0.016 0.000 0.940 34 S HN 1.073 nan 8.310 nan 0.000 0.525 35 D N 0.841 121.243 120.400 0.005 0.000 2.620 35 D HA 0.408 5.047 4.640 -0.000 0.000 0.252 35 D C -2.060 174.240 176.300 -0.001 0.000 1.207 35 D CA -2.284 51.716 54.000 -0.000 0.000 0.884 35 D CB 1.935 42.734 40.800 -0.000 0.000 1.262 35 D HN 0.219 nan 8.370 nan 0.000 0.552 36 P HA -0.036 nan 4.420 nan 0.000 0.225 36 P C 0.995 178.291 177.300 -0.006 0.000 1.148 36 P CA 0.963 64.059 63.100 -0.005 0.000 0.779 36 P CB 0.079 31.774 31.700 -0.008 0.000 0.780 37 K N 0.008 120.405 120.400 -0.005 0.000 2.432 37 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 37 K C 1.250 177.847 176.600 -0.005 0.000 1.038 37 K CA 0.556 56.840 56.287 -0.006 0.000 0.986 37 K CB -0.930 31.566 32.500 -0.006 0.000 0.782 37 K HN 0.336 nan 8.250 nan 0.000 0.485 38 M N 0.326 119.924 119.600 -0.003 0.000 2.233 38 M HA 0.435 4.915 4.480 -0.000 0.000 0.355 38 M C 0.944 177.242 176.300 -0.002 0.000 1.191 38 M CA 0.214 55.513 55.300 -0.002 0.000 1.101 38 M CB 1.993 34.593 32.600 0.001 0.000 1.592 38 M HN 0.066 nan 8.290 nan 0.000 0.461 39 K N 2.493 122.890 120.400 -0.005 0.000 2.354 39 K HA 0.261 4.581 4.320 -0.000 0.000 0.194 39 K C 0.335 176.932 176.600 -0.004 0.000 1.045 39 K CA 0.926 57.209 56.287 -0.008 0.000 1.026 39 K CB -0.079 32.413 32.500 -0.014 0.000 0.866 39 K HN 0.897 nan 8.250 nan 0.000 0.530 40 S N -1.227 114.474 115.700 0.001 0.000 2.595 40 S HA 0.449 4.919 4.470 -0.000 0.000 0.281 40 S C 1.071 175.679 174.600 0.012 0.000 1.117 40 S CA -0.079 58.125 58.200 0.007 0.000 0.873 40 S CB 1.449 64.651 63.200 0.003 0.000 1.108 40 S HN 0.556 nan 8.310 nan 0.000 0.477 41 V N -0.533 119.394 119.914 0.021 0.000 2.719 41 V HA 0.402 4.522 4.120 -0.000 0.000 0.252 41 V C 1.822 177.913 176.094 -0.005 0.000 1.065 41 V CA 1.335 63.643 62.300 0.013 0.000 1.086 41 V CB -2.126 29.708 31.823 0.017 0.000 0.700 41 V HN 1.888 nan 8.190 nan 0.000 0.467 42 G N 0.993 109.791 108.800 -0.005 0.000 2.602 42 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.310 42 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.310 42 G C 1.005 175.891 174.900 -0.023 0.000 1.183 42 G CA 1.791 46.885 45.100 -0.010 0.000 0.979 42 G HN 1.300 nan 8.290 nan 0.000 0.545 43 K N -1.241 119.143 120.400 -0.026 0.000 2.358 43 K HA 0.500 4.819 4.320 -0.000 0.000 0.197 43 K C 2.139 178.710 176.600 -0.049 0.000 1.025 43 K CA 1.496 57.761 56.287 -0.037 0.000 1.104 43 K CB -0.479 32.004 32.500 -0.027 0.000 0.855 43 K HN 0.956 nan 8.250 nan 0.000 0.531 44 C N -0.160 119.113 119.300 -0.046 0.000 2.448 44 C HA 0.430 4.890 4.460 -0.000 0.000 0.280 44 C C 1.018 175.959 174.990 -0.081 0.000 1.398 44 C CA 0.023 59.012 59.018 -0.048 0.000 1.774 44 C CB -0.675 27.048 27.740 -0.029 0.000 1.888 44 C HN 0.709 nan 8.230 nan 0.000 0.519 45 I N 0.478 120.972 120.570 -0.125 0.000 2.752 45 I HA 0.488 4.657 4.170 -0.000 0.000 0.295 45 I C -1.178 174.777 176.117 -0.270 0.000 1.219 45 I CA -0.906 60.265 61.300 -0.216 0.000 1.030 45 I CB 1.737 39.559 38.000 -0.298 0.000 1.259 45 I HN 0.173 nan 8.210 nan 0.000 0.423 46 I N 3.796 124.143 120.570 -0.371 0.000 2.863 46 I HA 0.875 5.044 4.170 -0.000 0.000 0.311 46 I C -0.400 175.478 176.117 -0.398 0.000 1.026 46 I CA -0.282 60.807 61.300 -0.351 0.000 1.077 46 I CB 2.051 39.855 38.000 -0.327 0.000 1.262 46 I HN 0.610 nan 8.210 nan 0.000 0.461 47 S N 1.102 116.697 115.700 -0.175 0.000 2.661 47 S HA 0.366 4.836 4.470 -0.000 0.000 0.268 47 S C -0.260 174.389 174.600 0.081 0.000 1.162 47 S CA -0.552 57.666 58.200 0.029 0.000 0.817 47 S CB 1.080 64.330 63.200 0.083 0.000 1.141 47 S HN 1.099 nan 8.310 nan 0.000 0.477 48 N N -0.111 118.679 118.700 0.150 0.000 2.725 48 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 48 N C -0.009 175.531 175.510 0.049 0.000 1.031 48 N CA 0.813 53.889 53.050 0.042 0.000 0.720 48 N CB -1.006 37.313 38.487 -0.280 0.000 0.930 48 N HN 1.060 nan 8.380 nan 0.000 0.543 49 R N -0.039 120.548 120.500 0.144 0.000 2.828 49 R HA 0.753 5.092 4.340 -0.000 0.000 0.264 49 R C 0.412 176.785 176.300 0.122 0.000 1.022 49 R CA 0.257 56.439 56.100 0.136 0.000 1.021 49 R CB 0.079 30.511 30.300 0.221 0.000 1.163 49 R HN 0.521 nan 8.270 nan 0.000 0.494 50 K N 0.989 121.444 120.400 0.091 0.000 2.436 50 K HA 0.378 4.698 4.320 -0.000 0.000 0.275 50 K C 0.343 176.985 176.600 0.069 0.000 0.999 50 K CA 0.364 56.697 56.287 0.076 0.000 0.980 50 K CB 0.134 32.672 32.500 0.062 0.000 0.919 50 K HN 0.825 nan 8.250 nan 0.000 0.484 51 S N 2.586 118.327 115.700 0.068 0.000 2.549 51 S HA 0.064 4.533 4.470 -0.000 0.000 0.283 51 S C 0.101 174.728 174.600 0.044 0.000 1.320 51 S CA -0.540 57.694 58.200 0.057 0.000 1.058 51 S CB 0.483 63.730 63.200 0.079 0.000 0.882 51 S HN 0.627 nan 8.310 nan 0.000 0.498 52 Q N 2.611 122.430 119.800 0.032 0.000 2.286 52 Q HA 0.110 4.450 4.340 -0.000 0.000 0.290 52 Q C -2.202 173.834 176.000 0.060 0.000 1.049 52 Q CA -1.152 54.682 55.803 0.051 0.000 0.923 52 Q CB -0.403 28.382 28.738 0.079 0.000 1.183 52 Q HN 0.374 nan 8.270 nan 0.000 0.383 53 P HA 0.020 nan 4.420 nan 0.000 0.268 53 P C 0.549 177.869 177.300 0.034 0.000 1.204 53 P CA 0.539 63.663 63.100 0.039 0.000 0.768 53 P CB 0.434 32.151 31.700 0.030 0.000 0.842 54 G N 2.075 110.890 108.800 0.025 0.000 2.168 54 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 54 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 54 G C 0.592 175.493 174.900 0.002 0.000 0.997 54 G CA 0.358 45.462 45.100 0.008 0.000 0.708 54 G HN 0.595 nan 8.290 nan 0.000 0.520 55 V N -3.209 116.724 119.914 0.031 0.000 3.608 55 V HA 0.614 4.734 4.120 -0.000 0.000 0.269 55 V C 1.295 177.412 176.094 0.038 0.000 1.245 55 V CA 1.235 63.552 62.300 0.030 0.000 1.138 55 V CB 0.057 31.951 31.823 0.118 0.000 0.841 55 V HN 1.279 nan 8.190 nan 0.000 0.451 56 M N 1.346 120.972 119.600 0.043 0.000 2.812 56 M HA -0.151 4.329 4.480 -0.000 0.000 0.187 56 M C 0.207 176.558 176.300 0.084 0.000 1.037 56 M CA 0.802 56.132 55.300 0.050 0.000 0.675 56 M CB -1.396 31.223 32.600 0.031 0.000 1.329 56 M HN 0.752 nan 8.290 nan 0.000 0.802 57 T N -0.827 113.788 114.554 0.102 0.000 2.813 57 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 57 T C 0.940 175.740 174.700 0.167 0.000 1.036 57 T CA 0.035 62.224 62.100 0.147 0.000 1.044 57 T CB 1.103 70.058 68.868 0.146 0.000 0.993 57 T HN 0.341 nan 8.240 nan 0.000 0.535 58 V N 2.849 122.909 119.914 0.243 0.000 3.354 58 V HA 0.179 4.298 4.120 -0.000 0.000 0.258 58 V C 1.594 177.828 176.094 0.234 0.000 1.159 58 V CA 0.515 62.971 62.300 0.260 0.000 1.125 58 V CB -0.537 31.541 31.823 0.425 0.000 0.774 58 V HN 0.734 nan 8.190 nan 0.000 0.464 59 R N 0.519 121.166 120.500 0.245 0.000 2.698 59 R HA 0.293 4.633 4.340 -0.000 0.000 0.266 59 R C 0.829 177.214 176.300 0.141 0.000 1.026 59 R CA 0.698 56.936 56.100 0.230 0.000 1.102 59 R CB 0.241 30.672 30.300 0.218 0.000 0.978 59 R HN 0.428 nan 8.270 nan 0.000 0.436 60 G N 0.561 109.423 108.800 0.103 0.000 2.782 60 G HA2 0.433 4.392 3.960 -0.000 0.000 0.201 60 G HA3 0.433 4.392 3.960 -0.000 0.000 0.201 60 G C -0.491 174.410 174.900 0.002 0.000 1.374 60 G CA -0.317 44.810 45.100 0.045 0.000 1.039 60 G HN 0.820 nan 8.290 nan 0.000 0.576 61 C N -3.389 115.902 119.300 -0.014 0.000 3.028 61 C HA 0.833 5.293 4.460 -0.000 0.000 0.338 61 C C 2.007 176.951 174.990 -0.078 0.000 1.366 61 C CA 0.206 59.208 59.018 -0.027 0.000 1.610 61 C CB 1.268 29.022 27.740 0.024 0.000 2.063 61 C HN 1.095 nan 8.230 nan 0.000 0.463 62 A N -0.259 122.508 122.820 -0.088 0.000 1.933 62 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 62 A C 1.880 179.421 177.584 -0.071 0.000 1.175 62 A CA 2.059 54.021 52.037 -0.125 0.000 0.628 62 A CB -1.148 17.767 19.000 -0.143 0.000 0.814 62 A HN 1.310 nan 8.150 nan 0.000 0.444 63 Y N 0.637 120.858 120.300 -0.132 0.000 2.224 63 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 63 Y C 2.503 178.355 175.900 -0.081 0.000 1.146 63 Y CA 1.157 59.197 58.100 -0.100 0.000 1.182 63 Y CB -0.511 37.895 38.460 -0.091 0.000 0.983 63 Y HN 0.294 nan 8.280 nan 0.000 0.524 64 A N 0.481 123.281 122.820 -0.033 0.000 1.908 64 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 64 A C 2.467 179.931 177.584 -0.198 0.000 1.181 64 A CA 1.793 53.758 52.037 -0.119 0.000 0.627 64 A CB -1.722 17.261 19.000 -0.030 0.000 0.818 64 A HN 0.616 nan 8.150 nan 0.000 0.445 65 G N -1.303 107.363 108.800 -0.224 0.000 2.408 65 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 65 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 65 G C 1.903 176.742 174.900 -0.102 0.000 1.150 65 G CA 1.546 46.507 45.100 -0.231 0.000 0.776 65 G HN 0.589 nan 8.290 nan 0.000 0.542 66 S N -0.542 115.083 115.700 -0.126 0.000 2.339 66 S HA 0.039 4.509 4.470 -0.000 0.000 0.213 66 S C 2.249 176.815 174.600 -0.056 0.000 1.033 66 S CA 1.395 59.578 58.200 -0.028 0.000 0.950 66 S CB -0.250 62.947 63.200 -0.004 0.000 0.893 66 S HN 0.202 nan 8.310 nan 0.000 0.492 67 K N 0.742 120.951 120.400 -0.319 0.000 2.001 67 K HA -0.002 4.317 4.320 -0.000 0.000 0.208 67 K C 2.177 178.576 176.600 -0.335 0.000 1.048 67 K CA 1.630 57.671 56.287 -0.409 0.000 0.932 67 K CB -1.270 30.711 32.500 -0.865 0.000 0.715 67 K HN 0.437 nan 8.250 nan 0.000 0.437 68 G N 0.647 109.217 108.800 -0.385 0.000 2.418 68 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 68 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 68 G C 1.573 176.356 174.900 -0.195 0.000 1.158 68 G CA 1.014 45.976 45.100 -0.231 0.000 0.771 68 G HN 0.230 nan 8.290 nan 0.000 0.545 69 V N -0.474 119.308 119.914 -0.220 0.000 2.484 69 V HA 0.024 4.143 4.120 -0.000 0.000 0.236 69 V C 2.781 178.650 176.094 -0.376 0.000 1.062 69 V CA 0.975 63.072 62.300 -0.338 0.000 1.081 69 V CB 0.187 31.852 31.823 -0.263 0.000 0.751 69 V HN 0.193 nan 8.190 nan 0.000 0.484 70 V N -1.087 118.691 119.914 -0.227 0.000 2.379 70 V HA -0.049 4.071 4.120 -0.000 0.000 0.243 70 V C 2.075 177.998 176.094 -0.286 0.000 1.035 70 V CA 1.858 64.042 62.300 -0.194 0.000 1.035 70 V CB -0.465 31.200 31.823 -0.264 0.000 0.673 70 V HN 0.428 nan 8.190 nan 0.000 0.457 71 F N 1.189 121.016 119.950 -0.204 0.000 2.387 71 F HA 0.234 4.760 4.527 -0.001 0.000 0.294 71 F C 2.377 177.776 175.800 -0.668 0.000 1.093 71 F CA 0.846 58.631 58.000 -0.358 0.000 1.420 71 F CB -1.116 37.645 39.000 -0.397 0.000 1.086 71 F HN 0.160 nan 8.300 nan 0.000 0.531 72 G N 1.333 109.931 108.800 -0.337 0.000 2.513 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 72 G C -0.672 174.155 174.900 -0.122 0.000 1.160 72 G CA 0.938 45.856 45.100 -0.302 0.000 0.767 72 G HN 0.239 nan 8.290 nan 0.000 0.571 73 P HA 0.039 nan 4.420 nan 0.000 0.222 73 P C 0.625 177.957 177.300 0.053 0.000 1.147 73 P CA 0.398 63.525 63.100 0.045 0.000 0.790 73 P CB 0.021 31.791 31.700 0.117 0.000 0.780 74 I N 1.365 121.986 120.570 0.084 0.000 2.671 74 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 74 I C 1.780 177.998 176.117 0.168 0.000 1.148 74 I CA 0.279 61.660 61.300 0.135 0.000 1.386 74 I CB 0.354 38.466 38.000 0.187 0.000 1.406 74 I HN 0.036 nan 8.210 nan 0.000 0.540 75 K N 4.384 124.809 120.400 0.041 0.000 2.305 75 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 75 K C 0.806 177.438 176.600 0.053 0.000 1.047 75 K CA 0.745 56.976 56.287 -0.092 0.000 0.976 75 K CB 0.025 32.388 32.500 -0.227 0.000 0.765 75 K HN 0.655 nan 8.250 nan 0.000 0.474 76 D N 0.805 121.276 120.400 0.118 0.000 2.325 76 D HA 0.047 4.686 4.640 -0.000 0.000 0.225 76 D C 0.155 176.591 176.300 0.227 0.000 1.096 76 D CA 0.045 54.168 54.000 0.204 0.000 0.844 76 D CB 0.031 40.910 40.800 0.130 0.000 0.925 76 D HN 0.229 nan 8.370 nan 0.000 0.513 77 M N 0.441 120.100 119.600 0.099 0.000 2.464 77 M HA 0.583 5.062 4.480 -0.000 0.000 0.308 77 M C -0.853 175.137 176.300 -0.516 0.000 1.127 77 M CA -0.976 54.176 55.300 -0.247 0.000 0.913 77 M CB 2.792 35.215 32.600 -0.295 0.000 1.689 77 M HN -0.087 nan 8.290 nan 0.000 0.445 78 A N 2.135 124.485 122.820 -0.784 0.000 2.301 78 A HA 0.541 4.860 4.320 -0.000 0.000 0.298 78 A C -0.982 176.122 177.584 -0.800 0.000 1.185 78 A CA -0.462 51.067 52.037 -0.847 0.000 0.830 78 A CB 0.206 18.357 19.000 -1.414 0.000 1.112 78 A HN 0.802 nan 8.150 nan 0.000 0.508 79 H N 2.651 121.646 119.070 -0.124 0.000 2.511 79 H HA 0.358 4.914 4.556 -0.000 0.000 0.328 79 H C -0.741 174.571 175.328 -0.028 0.000 1.044 79 H CA -0.234 55.752 56.048 -0.103 0.000 1.212 79 H CB 1.212 30.955 29.762 -0.031 0.000 1.428 79 H HN 0.529 nan 8.280 nan 0.000 0.483 80 I N 2.279 122.840 120.570 -0.016 0.000 2.315 80 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 80 I C 0.392 176.558 176.117 0.082 0.000 1.006 80 I CA -0.245 61.072 61.300 0.028 0.000 1.265 80 I CB 0.993 38.943 38.000 -0.084 0.000 1.387 80 I HN 0.335 nan 8.210 nan 0.000 0.475 81 S N 4.853 120.632 115.700 0.132 0.000 2.400 81 S HA 0.125 4.595 4.470 -0.000 0.000 0.295 81 S C -0.283 174.351 174.600 0.056 0.000 1.113 81 S CA -0.235 58.049 58.200 0.140 0.000 1.064 81 S CB -0.365 62.930 63.200 0.158 0.000 0.990 81 S HN 0.405 nan 8.310 nan 0.000 0.502 82 H N 2.466 121.471 119.070 -0.108 0.000 2.690 82 H HA 0.631 5.187 4.556 -0.000 0.000 0.289 82 H C 0.421 175.434 175.328 -0.525 0.000 1.089 82 H CA 0.766 56.686 56.048 -0.214 0.000 1.299 82 H CB -0.164 29.534 29.762 -0.107 0.000 1.405 82 H HN 0.797 nan 8.280 nan 0.000 0.463 83 G N 4.137 112.273 108.800 -1.106 0.000 2.350 83 G HA2 0.040 4.000 3.960 -0.000 0.000 0.276 83 G HA3 0.040 4.000 3.960 -0.000 0.000 0.276 83 G C -3.067 171.334 174.900 -0.831 0.000 1.313 83 G CA -0.957 43.261 45.100 -1.470 0.000 0.903 83 G HN 0.439 nan 8.290 nan 0.000 0.490 84 P HA 0.310 nan 4.420 nan 0.000 0.272 84 P C 1.218 178.417 177.300 -0.169 0.000 1.240 84 P CA -0.185 62.819 63.100 -0.159 0.000 0.791 84 P CB 1.136 32.786 31.700 -0.083 0.000 0.978 85 V N 1.776 121.628 119.914 -0.104 0.000 2.469 85 V HA -0.179 3.940 4.120 -0.000 0.000 0.251 85 V C 2.172 178.130 176.094 -0.227 0.000 1.064 85 V CA 2.843 65.065 62.300 -0.130 0.000 1.066 85 V CB -1.538 30.234 31.823 -0.085 0.000 0.667 85 V HN 0.780 nan 8.190 nan 0.000 0.461 86 G N -0.772 107.884 108.800 -0.241 0.000 2.459 86 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 86 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 86 G C 1.755 176.318 174.900 -0.560 0.000 1.183 86 G CA 1.390 46.237 45.100 -0.422 0.000 0.776 86 G HN 0.614 nan 8.290 nan 0.000 0.552 87 C N 0.954 120.074 119.300 -0.301 0.000 2.393 87 C HA 0.023 4.483 4.460 -0.000 0.000 0.276 87 C C 3.231 178.151 174.990 -0.116 0.000 1.215 87 C CA 0.694 59.554 59.018 -0.263 0.000 1.743 87 C CB -1.422 25.882 27.740 -0.727 0.000 2.044 87 C HN 0.471 nan 8.230 nan 0.000 0.464 88 G N -0.493 108.246 108.800 -0.103 0.000 2.422 88 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 88 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 88 G C 1.580 176.447 174.900 -0.056 0.000 1.140 88 G CA 1.067 46.191 45.100 0.040 0.000 0.775 88 G HN 0.601 nan 8.290 nan 0.000 0.545 89 Q N -0.257 119.410 119.800 -0.223 0.000 2.079 89 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 89 Q C 2.141 178.031 176.000 -0.183 0.000 0.974 89 Q CA 1.384 57.032 55.803 -0.259 0.000 0.840 89 Q CB -0.381 28.110 28.738 -0.412 0.000 0.898 89 Q HN 0.580 nan 8.270 nan 0.000 0.430 90 Y N -0.326 119.995 120.300 0.034 0.000 2.373 90 Y HA 0.007 4.556 4.550 -0.001 0.000 0.293 90 Y C 2.221 178.157 175.900 0.060 0.000 1.129 90 Y CA 1.083 59.207 58.100 0.041 0.000 1.226 90 Y CB -0.505 37.976 38.460 0.034 0.000 1.000 90 Y HN 0.256 nan 8.280 nan 0.000 0.549 91 S N 0.082 115.892 115.700 0.184 0.000 2.597 91 S HA 0.106 4.576 4.470 -0.000 0.000 0.224 91 S C 0.665 175.323 174.600 0.097 0.000 0.955 91 S CA -0.716 57.574 58.200 0.150 0.000 0.933 91 S CB -0.369 62.944 63.200 0.188 0.000 0.788 91 S HN 0.294 nan 8.310 nan 0.000 0.488 92 R N 1.563 122.110 120.500 0.077 0.000 2.288 92 R HA 0.453 4.793 4.340 -0.000 0.000 0.330 92 R C 0.725 177.067 176.300 0.070 0.000 1.069 92 R CA 0.679 56.811 56.100 0.054 0.000 0.941 92 R CB -0.316 29.995 30.300 0.019 0.000 0.998 92 R HN 0.488 nan 8.270 nan 0.000 0.452 93 A N 3.217 126.086 122.820 0.082 0.000 2.798 93 A HA -0.212 4.108 4.320 -0.000 0.000 0.282 93 A C 1.123 178.772 177.584 0.109 0.000 1.464 93 A CA 1.220 53.319 52.037 0.104 0.000 0.844 93 A CB -2.014 17.042 19.000 0.094 0.000 1.006 93 A HN 0.994 nan 8.150 nan 0.000 0.577 94 G N -1.135 107.726 108.800 0.103 0.000 2.539 94 G HA2 0.236 4.196 3.960 -0.000 0.000 0.215 94 G HA3 0.236 4.196 3.960 -0.000 0.000 0.215 94 G C 0.674 175.636 174.900 0.103 0.000 1.141 94 G CA 0.736 45.902 45.100 0.110 0.000 0.806 94 G HN 0.843 nan 8.290 nan 0.000 0.533 95 R N 0.580 121.128 120.500 0.080 0.000 2.312 95 R HA 0.394 4.734 4.340 -0.000 0.000 0.311 95 R C -0.005 176.347 176.300 0.086 0.000 1.004 95 R CA -0.645 55.484 56.100 0.049 0.000 0.902 95 R CB 0.574 30.878 30.300 0.007 0.000 1.073 95 R HN -0.010 nan 8.270 nan 0.000 0.457 96 R N 3.425 123.957 120.500 0.053 0.000 4.609 96 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 96 R C -0.320 176.026 176.300 0.076 0.000 1.836 96 R CA -0.086 56.083 56.100 0.114 0.000 1.564 96 R CB -0.458 29.835 30.300 -0.011 0.000 1.382 96 R HN 0.619 nan 8.270 nan 0.000 0.776 97 N N 0.969 119.755 118.700 0.143 0.000 2.549 97 N HA -0.031 4.709 4.740 -0.000 0.000 0.267 97 N C -0.691 174.980 175.510 0.268 0.000 1.182 97 N CA -0.169 52.960 53.050 0.132 0.000 1.019 97 N CB 0.329 38.890 38.487 0.124 0.000 1.380 97 N HN 0.038 nan 8.380 nan 0.000 0.505 98 Y N 2.219 122.472 120.300 -0.079 0.000 2.578 98 Y HA 0.044 4.593 4.550 -0.001 0.000 0.339 98 Y C 0.405 176.279 175.900 -0.044 0.000 1.231 98 Y CA -0.717 57.315 58.100 -0.114 0.000 1.461 98 Y CB 0.113 38.404 38.460 -0.281 0.000 1.323 98 Y HN 0.493 nan 8.280 nan 0.000 0.590 99 Y N -1.817 118.567 120.300 0.140 0.000 2.670 99 Y HA 0.696 5.246 4.550 -0.001 0.000 0.334 99 Y C -0.900 175.202 175.900 0.336 0.000 1.185 99 Y CA -1.469 56.784 58.100 0.255 0.000 1.053 99 Y CB 1.119 39.670 38.460 0.153 0.000 1.298 99 Y HN 0.497 nan 8.280 nan 0.000 0.459 100 T N -0.650 114.188 114.554 0.473 0.000 2.887 100 T HA 0.925 5.275 4.350 -0.000 0.000 0.288 100 T C -0.139 174.737 174.700 0.294 0.000 1.021 100 T CA -0.099 62.128 62.100 0.211 0.000 1.000 100 T CB 1.245 70.179 68.868 0.111 0.000 1.034 100 T HN 2.091 nan 8.240 nan 0.000 0.467 101 G N 0.242 109.145 108.800 0.172 0.000 2.359 101 G HA2 0.392 4.351 3.960 -0.000 0.000 0.293 101 G HA3 0.392 4.351 3.960 -0.000 0.000 0.293 101 G C -1.728 173.233 174.900 0.101 0.000 1.300 101 G CA -0.457 44.735 45.100 0.153 0.000 0.888 101 G HN 1.074 nan 8.290 nan 0.000 0.541 102 V N 1.526 121.465 119.914 0.043 0.000 2.304 102 V HA 0.538 4.658 4.120 -0.000 0.000 0.269 102 V C 1.087 177.174 176.094 -0.011 0.000 1.036 102 V CA 0.031 62.342 62.300 0.018 0.000 0.840 102 V CB 0.725 32.553 31.823 0.009 0.000 1.036 102 V HN 1.044 nan 8.190 nan 0.000 0.466 103 S N 4.365 120.092 115.700 0.045 0.000 2.546 103 S HA 0.366 4.835 4.470 -0.000 0.000 0.290 103 S C 1.495 176.115 174.600 0.032 0.000 1.290 103 S CA 0.900 59.127 58.200 0.044 0.000 1.069 103 S CB 0.229 63.489 63.200 0.100 0.000 0.846 103 S HN 1.835 nan 8.310 nan 0.000 0.495 104 G N 2.732 111.546 108.800 0.023 0.000 2.184 104 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.264 104 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.264 104 G C 0.571 175.686 174.900 0.358 0.000 0.975 104 G CA 0.507 45.776 45.100 0.281 0.000 0.642 104 G HN 0.875 nan 8.290 nan 0.000 0.536 105 V N 0.560 120.509 119.914 0.058 0.000 3.097 105 V HA 0.217 4.337 4.120 -0.000 0.000 0.223 105 V C 1.899 177.985 176.094 -0.013 0.000 1.199 105 V CA 1.870 64.236 62.300 0.109 0.000 1.260 105 V CB 0.256 32.115 31.823 0.060 0.000 1.155 105 V HN 0.458 nan 8.190 nan 0.000 0.509 106 D N -1.061 119.210 120.400 -0.215 0.000 2.433 106 D HA 0.133 4.773 4.640 -0.000 0.000 0.211 106 D C 0.305 176.273 176.300 -0.553 0.000 1.114 106 D CA 0.259 54.127 54.000 -0.218 0.000 0.837 106 D CB 0.718 41.497 40.800 -0.036 0.000 0.984 106 D HN 0.334 nan 8.370 nan 0.000 0.505 107 S N -0.580 114.548 115.700 -0.954 0.000 2.575 107 S HA 0.496 4.965 4.470 -0.000 0.000 0.278 107 S C -0.905 173.145 174.600 -0.917 0.000 1.139 107 S CA -0.673 57.055 58.200 -0.787 0.000 0.954 107 S CB 1.148 64.219 63.200 -0.214 0.000 1.054 107 S HN 0.082 nan 8.310 nan 0.000 0.483 108 F N 0.105 120.005 119.950 -0.084 0.000 2.838 108 F HA 0.329 4.856 4.527 -0.001 0.000 0.329 108 F C 1.911 177.697 175.800 -0.022 0.000 1.116 108 F CA -0.549 57.453 58.000 0.003 0.000 1.155 108 F CB 0.050 39.100 39.000 0.082 0.000 1.106 108 F HN 0.717 nan 8.300 nan 0.000 0.538 109 G N 0.356 109.104 108.800 -0.086 0.000 2.443 109 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 109 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 109 G C 1.581 176.529 174.900 0.079 0.000 1.131 109 G CA 1.655 46.725 45.100 -0.050 0.000 0.775 109 G HN 0.373 nan 8.290 nan 0.000 0.547 110 T N -1.572 113.052 114.554 0.117 0.000 3.086 110 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 110 T C 0.539 175.248 174.700 0.014 0.000 1.074 110 T CA -0.437 61.732 62.100 0.114 0.000 0.988 110 T CB 0.145 69.111 68.868 0.164 0.000 0.988 110 T HN -0.084 nan 8.240 nan 0.000 0.530 111 L N 2.775 123.960 121.223 -0.064 0.000 2.375 111 L HA 0.503 4.842 4.340 -0.000 0.000 0.271 111 L C 0.256 176.943 176.870 -0.304 0.000 1.107 111 L CA -0.469 54.204 54.840 -0.277 0.000 0.806 111 L CB 0.814 42.496 42.059 -0.629 0.000 1.146 111 L HN 0.165 nan 8.230 nan 0.000 0.447 112 N N 2.065 120.565 118.700 -0.334 0.000 2.699 112 N HA 0.265 5.005 4.740 -0.000 0.000 0.232 112 N C -1.349 174.003 175.510 -0.264 0.000 1.027 112 N CA -0.313 52.619 53.050 -0.197 0.000 0.920 112 N CB -0.057 38.369 38.487 -0.102 0.000 1.148 112 N HN 0.197 nan 8.380 nan 0.000 0.509 113 F N 1.223 121.144 119.950 -0.047 0.000 2.410 113 F HA 0.443 4.970 4.527 -0.001 0.000 0.348 113 F C 1.353 177.138 175.800 -0.025 0.000 1.106 113 F CA -0.248 57.714 58.000 -0.064 0.000 1.163 113 F CB 1.638 40.557 39.000 -0.135 0.000 1.129 113 F HN 0.196 nan 8.300 nan 0.000 0.516 114 T N -0.055 114.595 114.554 0.160 0.000 2.932 114 T HA 0.287 4.637 4.350 -0.000 0.000 0.318 114 T C 0.369 175.143 174.700 0.125 0.000 1.265 114 T CA -0.328 61.834 62.100 0.103 0.000 1.036 114 T CB 1.195 70.081 68.868 0.031 0.000 1.209 114 T HN 0.600 nan 8.240 nan 0.000 0.484 115 S N 2.239 118.032 115.700 0.155 0.000 2.593 115 S HA 0.145 4.615 4.470 -0.000 0.000 0.217 115 S C 0.581 175.341 174.600 0.266 0.000 0.966 115 S CA 0.736 59.090 58.200 0.257 0.000 0.914 115 S CB -0.475 63.018 63.200 0.489 0.000 0.776 115 S HN 0.933 nan 8.310 nan 0.000 0.523 116 D N 1.046 121.531 120.400 0.143 0.000 2.802 116 D HA -0.181 4.459 4.640 -0.000 0.000 0.229 116 D C -1.056 175.393 176.300 0.249 0.000 1.203 116 D CA 0.321 54.396 54.000 0.126 0.000 0.712 116 D CB -1.865 38.990 40.800 0.092 0.000 0.973 116 D HN 0.279 nan 8.370 nan 0.000 0.407 117 F N 1.015 120.950 119.950 -0.025 0.000 2.607 117 F HA 0.143 4.670 4.527 -0.001 0.000 0.374 117 F C 1.584 177.374 175.800 -0.016 0.000 1.104 117 F CA 0.140 58.124 58.000 -0.027 0.000 1.296 117 F CB 0.409 39.371 39.000 -0.064 0.000 1.085 117 F HN 0.146 nan 8.300 nan 0.000 0.584 118 Q N 1.640 121.514 119.800 0.123 0.000 2.385 118 Q HA 0.180 4.520 4.340 -0.000 0.000 0.262 118 Q C 1.256 177.271 176.000 0.026 0.000 1.050 118 Q CA -0.637 55.204 55.803 0.062 0.000 0.903 118 Q CB 0.769 29.532 28.738 0.042 0.000 1.325 118 Q HN 0.702 nan 8.270 nan 0.000 0.485 119 E N 0.719 120.929 120.200 0.018 0.000 2.118 119 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 119 E C 2.013 178.594 176.600 -0.032 0.000 0.992 119 E CA 1.775 58.171 56.400 -0.007 0.000 0.804 119 E CB 0.263 29.960 29.700 -0.004 0.000 0.741 119 E HN 0.592 nan 8.360 nan 0.000 0.458 120 R N 1.236 121.745 120.500 0.015 0.000 2.105 120 R HA -0.190 4.149 4.340 -0.000 0.000 0.239 120 R C 1.765 178.088 176.300 0.040 0.000 1.135 120 R CA 2.013 58.177 56.100 0.106 0.000 0.967 120 R CB -1.397 28.994 30.300 0.152 0.000 0.861 120 R HN 0.317 nan 8.270 nan 0.000 0.442 121 D N 0.475 120.801 120.400 -0.122 0.000 2.178 121 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 121 D C 1.912 178.004 176.300 -0.346 0.000 0.974 121 D CA 1.112 54.895 54.000 -0.361 0.000 0.841 121 D CB -0.011 40.281 40.800 -0.846 0.000 0.953 121 D HN 0.327 nan 8.370 nan 0.000 0.478 122 I N 1.031 121.478 120.570 -0.205 0.000 2.252 122 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 122 I C 2.572 178.584 176.117 -0.175 0.000 1.102 122 I CA 0.686 61.915 61.300 -0.119 0.000 1.385 122 I CB -1.027 36.944 38.000 -0.048 0.000 1.064 122 I HN -0.104 nan 8.210 nan 0.000 0.414 123 V N -0.161 119.587 119.914 -0.278 0.000 2.407 123 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 123 V C 1.925 177.633 176.094 -0.643 0.000 1.041 123 V CA 1.595 63.577 62.300 -0.529 0.000 1.040 123 V CB -0.627 30.715 31.823 -0.801 0.000 0.671 123 V HN 0.202 nan 8.190 nan 0.000 0.455 124 F N 0.149 120.050 119.950 -0.082 0.000 2.695 124 F HA 0.579 5.106 4.527 0.000 0.000 0.303 124 F C 1.265 177.012 175.800 -0.088 0.000 1.091 124 F CA 0.515 58.471 58.000 -0.074 0.000 1.300 124 F CB 0.219 39.177 39.000 -0.070 0.000 1.071 124 F HN 0.281 nan 8.300 nan 0.000 0.578 125 G N 0.327 109.112 108.800 -0.025 0.000 2.712 125 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 125 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 125 G C 0.449 175.270 174.900 -0.131 0.000 1.321 125 G CA -0.558 44.513 45.100 -0.049 0.000 0.813 125 G HN 0.467 nan 8.290 nan 0.000 0.599 126 G N -0.907 107.818 108.800 -0.124 0.000 3.651 126 G HA2 0.436 4.396 3.960 -0.000 0.000 0.279 126 G HA3 0.436 4.396 3.960 -0.000 0.000 0.279 126 G C 0.707 175.679 174.900 0.119 0.000 1.024 126 G CA 1.167 46.178 45.100 -0.149 0.000 0.813 126 G HN 0.579 nan 8.290 nan 0.000 0.518 127 D N 1.186 121.641 120.400 0.091 0.000 2.183 127 D HA 0.023 4.662 4.640 -0.000 0.000 0.203 127 D C 2.649 178.970 176.300 0.036 0.000 0.969 127 D CA 1.395 55.443 54.000 0.080 0.000 0.842 127 D CB 0.222 41.059 40.800 0.061 0.000 0.957 127 D HN 0.456 nan 8.370 nan 0.000 0.484 128 K N 1.330 121.742 120.400 0.020 0.000 2.167 128 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 128 K C 1.915 178.519 176.600 0.007 0.000 1.052 128 K CA 1.216 57.505 56.287 0.004 0.000 0.956 128 K CB -0.526 31.969 32.500 -0.007 0.000 0.735 128 K HN 0.103 nan 8.250 nan 0.000 0.451 129 K N -0.206 120.205 120.400 0.019 0.000 2.057 129 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 129 K C 2.123 178.758 176.600 0.058 0.000 1.049 129 K CA 1.393 57.703 56.287 0.039 0.000 0.931 129 K CB -0.188 32.337 32.500 0.042 0.000 0.714 129 K HN 0.239 nan 8.250 nan 0.000 0.440 130 L N 0.604 121.863 121.223 0.060 0.000 2.056 130 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 130 L C 2.274 179.106 176.870 -0.064 0.000 1.078 130 L CA 1.826 56.642 54.840 -0.040 0.000 0.749 130 L CB -0.821 41.124 42.059 -0.190 0.000 0.901 130 L HN 0.140 nan 8.230 nan 0.000 0.433 131 S N -0.928 114.747 115.700 -0.041 0.000 2.356 131 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 131 S C 2.220 176.801 174.600 -0.030 0.000 1.032 131 S CA 1.311 59.487 58.200 -0.041 0.000 1.005 131 S CB -0.351 62.834 63.200 -0.026 0.000 0.867 131 S HN 0.432 nan 8.310 nan 0.000 0.449 132 K N 0.812 121.204 120.400 -0.014 0.000 2.097 132 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 132 K C 2.237 178.836 176.600 -0.002 0.000 1.049 132 K CA 1.243 57.526 56.287 -0.006 0.000 0.933 132 K CB -0.633 31.869 32.500 0.004 0.000 0.717 132 K HN 0.507 nan 8.250 nan 0.000 0.442 133 L N 1.011 122.235 121.223 0.003 0.000 2.013 133 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 133 L C 2.231 179.084 176.870 -0.028 0.000 1.073 133 L CA 1.442 56.287 54.840 0.008 0.000 0.753 133 L CB -0.171 41.897 42.059 0.015 0.000 0.890 133 L HN 0.148 nan 8.230 nan 0.000 0.432 134 I N -0.368 120.163 120.570 -0.063 0.000 2.315 134 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 134 I C 2.377 178.454 176.117 -0.067 0.000 1.117 134 I CA 1.203 62.446 61.300 -0.096 0.000 1.404 134 I CB -0.297 37.631 38.000 -0.120 0.000 1.071 134 I HN 0.319 nan 8.210 nan 0.000 0.419 135 E N 0.780 120.954 120.200 -0.042 0.000 2.085 135 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 135 E C 2.029 178.622 176.600 -0.012 0.000 0.994 135 E CA 1.440 57.824 56.400 -0.027 0.000 0.801 135 E CB -0.106 29.583 29.700 -0.019 0.000 0.743 135 E HN 0.550 nan 8.360 nan 0.000 0.453 136 E N 0.460 120.663 120.200 0.005 0.000 2.106 136 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 136 E C 2.067 178.705 176.600 0.064 0.000 0.984 136 E CA 0.799 57.217 56.400 0.031 0.000 0.806 136 E CB -0.126 29.605 29.700 0.051 0.000 0.750 136 E HN 0.250 nan 8.360 nan 0.000 0.458 137 M N 1.135 120.775 119.600 0.065 0.000 2.080 137 M HA -0.244 4.236 4.480 -0.000 0.000 0.260 137 M C 2.195 178.541 176.300 0.078 0.000 1.068 137 M CA 1.754 57.123 55.300 0.115 0.000 1.109 137 M CB 0.100 32.625 32.600 -0.124 0.000 1.342 137 M HN -0.092 nan 8.290 nan 0.000 0.405 138 E N 0.402 120.593 120.200 -0.014 0.000 2.110 138 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 138 E C 1.771 178.363 176.600 -0.013 0.000 0.988 138 E CA 1.395 57.781 56.400 -0.024 0.000 0.804 138 E CB -0.458 29.218 29.700 -0.041 0.000 0.745 138 E HN 0.541 nan 8.360 nan 0.000 0.458 139 L N -0.137 121.074 121.223 -0.019 0.000 2.046 139 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 139 L C 2.003 178.819 176.870 -0.090 0.000 1.077 139 L CA 1.692 56.509 54.840 -0.039 0.000 0.747 139 L CB -0.234 41.806 42.059 -0.032 0.000 0.896 139 L HN 0.266 nan 8.230 nan 0.000 0.432 140 L N -2.280 118.852 121.223 -0.151 0.000 2.416 140 L HA 0.052 4.392 4.340 -0.000 0.000 0.216 140 L C 0.116 176.524 176.870 -0.771 0.000 1.098 140 L CA 0.079 54.662 54.840 -0.428 0.000 0.840 140 L CB 0.069 41.816 42.059 -0.519 0.000 0.981 140 L HN 0.100 nan 8.230 nan 0.000 0.462 141 F N -0.067 119.904 119.950 0.035 0.000 2.542 141 F HA 0.303 4.830 4.527 -0.000 0.000 0.323 141 F C -1.513 174.289 175.800 0.004 0.000 1.411 141 F CA -1.817 56.220 58.000 0.061 0.000 1.124 141 F CB 0.236 39.208 39.000 -0.047 0.000 1.331 141 F HN -0.152 nan 8.300 nan 0.000 0.560 142 P HA -0.127 nan 4.420 nan 0.000 0.220 142 P C 1.174 178.535 177.300 0.102 0.000 1.148 142 P CA 1.263 64.403 63.100 0.067 0.000 0.803 142 P CB 0.447 32.170 31.700 0.037 0.000 0.782 143 L N 0.172 121.515 121.223 0.200 0.000 2.627 143 L HA 0.070 4.409 4.340 -0.000 0.000 0.233 143 L C 1.157 178.196 176.870 0.282 0.000 1.144 143 L CA 0.030 55.006 54.840 0.227 0.000 0.892 143 L CB -1.363 40.841 42.059 0.241 0.000 1.039 143 L HN 0.038 nan 8.230 nan 0.000 0.442 144 T N -2.815 111.827 114.554 0.146 0.000 2.906 144 T HA 0.002 4.352 4.350 -0.000 0.000 0.320 144 T C 1.079 175.788 174.700 0.014 0.000 1.088 144 T CA -0.310 61.757 62.100 -0.056 0.000 1.120 144 T CB 1.223 69.811 68.868 -0.467 0.000 1.000 144 T HN 0.023 nan 8.240 nan 0.000 0.550 145 K N 0.693 121.106 120.400 0.021 0.000 2.361 145 K HA 0.313 4.633 4.320 -0.000 0.000 0.194 145 K C 0.973 177.550 176.600 -0.038 0.000 1.032 145 K CA 0.415 56.710 56.287 0.014 0.000 1.048 145 K CB 0.636 33.164 32.500 0.047 0.000 0.842 145 K HN 0.954 nan 8.250 nan 0.000 0.526 146 G N 0.497 109.230 108.800 -0.112 0.000 2.387 146 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 146 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 146 G C -1.695 173.045 174.900 -0.267 0.000 1.509 146 G CA -0.813 44.204 45.100 -0.139 0.000 0.806 146 G HN -0.024 nan 8.290 nan 0.000 0.546 147 I N 0.992 121.401 120.570 -0.269 0.000 2.533 147 I HA 0.569 4.738 4.170 -0.000 0.000 0.290 147 I C 0.047 175.968 176.117 -0.325 0.000 1.056 147 I CA -0.842 60.239 61.300 -0.365 0.000 1.057 147 I CB 2.818 40.610 38.000 -0.348 0.000 1.240 147 I HN 0.690 nan 8.210 nan 0.000 0.423 148 T N 3.982 118.327 114.554 -0.349 0.000 2.863 148 T HA 0.744 5.094 4.350 -0.000 0.000 0.285 148 T C -0.661 173.865 174.700 -0.291 0.000 1.009 148 T CA -0.623 61.278 62.100 -0.333 0.000 0.989 148 T CB 1.511 70.183 68.868 -0.325 0.000 1.004 148 T HN 0.343 nan 8.240 nan 0.000 0.455 149 I N 3.287 123.659 120.570 -0.330 0.000 2.359 149 I HA 0.265 4.434 4.170 -0.000 0.000 0.284 149 I C -0.046 175.952 176.117 -0.198 0.000 1.018 149 I CA -0.784 60.369 61.300 -0.244 0.000 1.173 149 I CB 1.457 39.288 38.000 -0.281 0.000 1.326 149 I HN 0.466 nan 8.210 nan 0.000 0.462 150 Q N 5.007 124.755 119.800 -0.087 0.000 2.390 150 Q HA 0.350 4.689 4.340 -0.000 0.000 0.249 150 Q C -0.390 175.665 176.000 0.092 0.000 0.996 150 Q CA -0.313 55.476 55.803 -0.024 0.000 0.899 150 Q CB 1.641 30.386 28.738 0.012 0.000 1.216 150 Q HN 0.522 nan 8.270 nan 0.000 0.465 151 S N 2.629 118.355 115.700 0.044 0.000 2.531 151 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 151 S C 0.296 174.878 174.600 -0.029 0.000 1.305 151 S CA -0.264 57.945 58.200 0.015 0.000 1.058 151 S CB 0.855 64.052 63.200 -0.005 0.000 0.899 151 S HN 0.384 nan 8.310 nan 0.000 0.493 152 E N 0.877 120.971 120.200 -0.178 0.000 2.267 152 E HA 0.240 4.590 4.350 -0.000 0.000 0.258 152 E C 0.799 177.299 176.600 -0.167 0.000 1.074 152 E CA -0.874 55.363 56.400 -0.272 0.000 0.915 152 E CB 0.488 29.929 29.700 -0.431 0.000 1.186 152 E HN 0.593 nan 8.360 nan 0.000 0.439 153 C N 1.309 120.549 119.300 -0.100 0.000 2.363 153 C HA -0.164 4.295 4.460 -0.000 0.000 0.274 153 C C -0.470 174.614 174.990 0.157 0.000 1.183 153 C CA 1.096 60.176 59.018 0.103 0.000 1.771 153 C CB -1.615 26.206 27.740 0.135 0.000 2.059 153 C HN 0.710 nan 8.230 nan 0.000 0.455 154 P HA -0.038 nan 4.420 nan 0.000 0.220 154 P C 1.606 178.955 177.300 0.081 0.000 1.148 154 P CA 1.182 64.313 63.100 0.051 0.000 0.803 154 P CB -0.237 31.491 31.700 0.047 0.000 0.782 155 V N 0.455 120.380 119.914 0.018 0.000 2.233 155 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 155 V C 2.671 178.832 176.094 0.112 0.000 1.050 155 V CA 2.668 65.000 62.300 0.054 0.000 1.010 155 V CB -1.969 29.836 31.823 -0.031 0.000 0.637 155 V HN 0.168 nan 8.190 nan 0.000 0.444 156 G N -0.336 108.550 108.800 0.144 0.000 2.422 156 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 156 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 156 G C 1.563 176.546 174.900 0.138 0.000 1.146 156 G CA 0.938 46.139 45.100 0.169 0.000 0.769 156 G HN 0.484 nan 8.290 nan 0.000 0.547 157 L N 0.749 122.046 121.223 0.123 0.000 2.083 157 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 157 L C 2.604 179.479 176.870 0.007 0.000 1.083 157 L CA 1.052 55.896 54.840 0.006 0.000 0.752 157 L CB -0.461 41.564 42.059 -0.056 0.000 0.899 157 L HN 0.431 nan 8.230 nan 0.000 0.433 158 I N -3.085 117.506 120.570 0.035 0.000 3.812 158 I HA 0.366 4.536 4.170 -0.000 0.000 0.320 158 I C 1.118 177.250 176.117 0.025 0.000 1.276 158 I CA 0.420 61.731 61.300 0.017 0.000 1.164 158 I CB -0.225 37.791 38.000 0.026 0.000 1.009 158 I HN 0.209 nan 8.210 nan 0.000 0.431 159 G N 1.406 110.230 108.800 0.041 0.000 2.182 159 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 159 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 159 G C -0.378 174.557 174.900 0.058 0.000 1.042 159 G CA 0.113 45.239 45.100 0.044 0.000 0.775 159 G HN 0.502 nan 8.290 nan 0.000 0.501 160 D N 0.007 120.457 120.400 0.083 0.000 2.358 160 D HA 0.488 5.127 4.640 -0.000 0.000 0.244 160 D C 0.009 176.363 176.300 0.089 0.000 1.163 160 D CA 0.079 54.140 54.000 0.101 0.000 0.945 160 D CB 1.070 41.969 40.800 0.165 0.000 1.152 160 D HN 0.154 nan 8.370 nan 0.000 0.451 161 D N 0.465 120.914 120.400 0.082 0.000 2.420 161 D HA 0.145 4.785 4.640 -0.000 0.000 0.255 161 D C 0.892 177.223 176.300 0.052 0.000 1.185 161 D CA -0.505 53.533 54.000 0.063 0.000 0.904 161 D CB 0.147 40.979 40.800 0.053 0.000 1.102 161 D HN 0.381 nan 8.370 nan 0.000 0.534 162 I N 0.043 120.639 120.570 0.042 0.000 2.876 162 I HA 0.027 4.197 4.170 -0.000 0.000 0.264 162 I C 1.418 177.508 176.117 -0.045 0.000 1.204 162 I CA 0.136 61.429 61.300 -0.013 0.000 1.485 162 I CB 0.086 38.068 38.000 -0.029 0.000 1.103 162 I HN 0.024 nan 8.210 nan 0.000 0.446 163 S N 1.650 117.352 115.700 0.004 0.000 2.383 163 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 163 S C 2.321 176.981 174.600 0.100 0.000 1.026 163 S CA 1.328 59.568 58.200 0.067 0.000 0.981 163 S CB -0.309 63.000 63.200 0.182 0.000 0.818 163 S HN 0.687 nan 8.310 nan 0.000 0.472 164 A N 1.255 124.115 122.820 0.067 0.000 1.877 164 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 164 A C 2.318 179.922 177.584 0.033 0.000 1.186 164 A CA 1.637 53.707 52.037 0.056 0.000 0.620 164 A CB -0.977 18.049 19.000 0.042 0.000 0.822 164 A HN 0.342 nan 8.150 nan 0.000 0.443 165 V N -0.000 119.916 119.914 0.004 0.000 2.255 165 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 165 V C 3.077 179.150 176.094 -0.036 0.000 1.051 165 V CA 2.108 64.393 62.300 -0.026 0.000 1.018 165 V CB -1.484 30.301 31.823 -0.063 0.000 0.641 165 V HN 0.629 nan 8.190 nan 0.000 0.445 166 A N 0.424 123.207 122.820 -0.060 0.000 1.892 166 A HA -0.330 3.989 4.320 -0.000 0.000 0.218 166 A C 2.045 179.655 177.584 0.043 0.000 1.188 166 A CA 2.616 54.608 52.037 -0.076 0.000 0.631 166 A CB -1.025 17.849 19.000 -0.209 0.000 0.822 166 A HN 0.707 nan 8.150 nan 0.000 0.447 167 N N -0.048 118.726 118.700 0.124 0.000 2.069 167 N HA -0.087 4.652 4.740 -0.000 0.000 0.191 167 N C 1.964 177.514 175.510 0.067 0.000 1.031 167 N CA 1.410 54.546 53.050 0.143 0.000 0.852 167 N CB -0.292 38.280 38.487 0.141 0.000 1.018 167 N HN 0.510 nan 8.380 nan 0.000 0.423 168 A N 0.270 123.113 122.820 0.038 0.000 1.898 168 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 168 A C 2.314 179.901 177.584 0.004 0.000 1.181 168 A CA 1.501 53.548 52.037 0.017 0.000 0.620 168 A CB -0.607 18.398 19.000 0.009 0.000 0.819 168 A HN 0.196 nan 8.150 nan 0.000 0.442 169 S N -0.623 115.072 115.700 -0.010 0.000 2.383 169 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 169 S C 2.289 176.876 174.600 -0.021 0.000 1.026 169 S CA 1.281 59.464 58.200 -0.028 0.000 0.981 169 S CB -0.278 62.886 63.200 -0.059 0.000 0.818 169 S HN 0.668 nan 8.310 nan 0.000 0.472 170 S N 1.285 116.984 115.700 -0.002 0.000 2.399 170 S HA -0.157 4.312 4.470 -0.000 0.000 0.231 170 S C 2.127 176.736 174.600 0.015 0.000 1.022 170 S CA 1.799 60.006 58.200 0.013 0.000 0.983 170 S CB -0.396 62.842 63.200 0.062 0.000 0.803 170 S HN 0.625 nan 8.310 nan 0.000 0.480 171 K N 0.920 121.331 120.400 0.017 0.000 2.031 171 K HA 0.330 4.650 4.320 -0.000 0.000 0.205 171 K C 2.393 178.995 176.600 0.004 0.000 1.049 171 K CA 1.482 57.777 56.287 0.013 0.000 0.939 171 K CB -1.595 30.913 32.500 0.013 0.000 0.717 171 K HN 0.581 nan 8.250 nan 0.000 0.438 172 A N 0.978 123.797 122.820 -0.002 0.000 1.908 172 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 172 A C 2.444 180.021 177.584 -0.011 0.000 1.181 172 A CA 1.673 53.705 52.037 -0.008 0.000 0.627 172 A CB -0.315 18.677 19.000 -0.013 0.000 0.818 172 A HN 0.426 nan 8.150 nan 0.000 0.445 173 L N -1.802 119.411 121.223 -0.017 0.000 2.202 173 L HA 0.170 4.510 4.340 -0.000 0.000 0.205 173 L C 1.571 178.434 176.870 -0.012 0.000 1.083 173 L CA 0.943 55.770 54.840 -0.022 0.000 0.790 173 L CB -1.059 40.975 42.059 -0.040 0.000 0.942 173 L HN 0.657 nan 8.230 nan 0.000 0.452 174 D N 0.690 121.087 120.400 -0.005 0.000 3.027 174 D HA -0.167 4.473 4.640 -0.000 0.000 0.219 174 D C 0.250 176.554 176.300 0.005 0.000 1.110 174 D CA 1.001 55.004 54.000 0.005 0.000 0.841 174 D CB -1.938 38.866 40.800 0.006 0.000 1.096 174 D HN 0.484 nan 8.370 nan 0.000 0.435 175 K N -0.682 119.717 120.400 -0.002 0.000 2.477 175 K HA 0.677 4.997 4.320 -0.000 0.000 0.255 175 K C -3.078 173.521 176.600 -0.002 0.000 0.952 175 K CA -2.031 54.252 56.287 -0.007 0.000 0.826 175 K CB 2.844 35.322 32.500 -0.036 0.000 1.331 175 K HN 0.036 nan 8.250 nan 0.000 0.437 176 P HA 0.054 nan 4.420 nan 0.000 0.268 176 P C -1.105 176.179 177.300 -0.027 0.000 1.204 176 P CA -0.337 62.784 63.100 0.034 0.000 0.768 176 P CB 0.549 32.281 31.700 0.053 0.000 0.842 177 V N 5.588 125.489 119.914 -0.022 0.000 2.380 177 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 177 V C 0.010 175.976 176.094 -0.214 0.000 1.015 177 V CA -0.321 61.903 62.300 -0.126 0.000 0.834 177 V CB 1.126 32.882 31.823 -0.113 0.000 1.009 177 V HN 0.385 nan 8.190 nan 0.000 0.428 178 I N 7.906 128.277 120.570 -0.332 0.000 2.339 178 I HA 0.439 4.608 4.170 -0.000 0.000 0.290 178 I C -2.342 173.356 176.117 -0.698 0.000 0.994 178 I CA -1.856 59.100 61.300 -0.573 0.000 1.191 178 I CB 2.406 40.182 38.000 -0.373 0.000 1.343 178 I HN 0.393 nan 8.210 nan 0.000 0.458 179 P HA 0.286 nan 4.420 nan 0.000 0.297 179 P C -0.964 176.018 177.300 -0.531 0.000 1.319 179 P CA -0.401 62.304 63.100 -0.658 0.000 0.810 179 P CB 1.863 33.180 31.700 -0.638 0.000 0.947 180 V N 5.527 125.228 119.914 -0.355 0.000 2.444 180 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 180 V C 0.824 176.832 176.094 -0.145 0.000 1.022 180 V CA -0.647 61.499 62.300 -0.257 0.000 0.850 180 V CB 1.786 33.428 31.823 -0.302 0.000 0.992 180 V HN 0.413 nan 8.190 nan 0.000 0.426 181 R N 2.891 123.330 120.500 -0.101 0.000 3.956 181 R HA 0.256 4.596 4.340 -0.000 0.000 0.237 181 R C 0.383 176.622 176.300 -0.102 0.000 1.552 181 R CA -0.230 55.824 56.100 -0.077 0.000 1.529 181 R CB 0.075 30.344 30.300 -0.050 0.000 1.376 181 R HN 0.936 nan 8.270 nan 0.000 0.733 182 C N -0.994 118.250 119.300 -0.093 0.000 2.395 182 C HA 0.303 4.763 4.460 -0.000 0.000 0.315 182 C C 0.088 175.005 174.990 -0.121 0.000 1.399 182 C CA -1.225 57.733 59.018 -0.099 0.000 1.788 182 C CB -1.329 26.381 27.740 -0.050 0.000 2.564 182 C HN 0.448 nan 8.230 nan 0.000 0.552 183 E N 1.279 121.345 120.200 -0.224 0.000 2.608 183 E HA 0.288 4.637 4.350 -0.000 0.000 0.259 183 E C 1.547 177.873 176.600 -0.457 0.000 0.951 183 E CA 1.032 57.216 56.400 -0.360 0.000 0.945 183 E CB 0.409 29.760 29.700 -0.583 0.000 0.916 183 E HN 0.612 nan 8.360 nan 0.000 0.477 184 G N 2.655 111.311 108.800 -0.240 0.000 2.448 184 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 184 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 184 G C 1.051 175.871 174.900 -0.132 0.000 1.127 184 G CA 0.738 45.759 45.100 -0.131 0.000 0.766 184 G HN 0.666 nan 8.290 nan 0.000 0.552 185 F N 0.875 120.817 119.950 -0.015 0.000 2.771 185 F HA 0.385 4.912 4.527 -0.000 0.000 0.299 185 F C 1.135 176.930 175.800 -0.008 0.000 1.177 185 F CA -0.891 57.103 58.000 -0.011 0.000 1.450 185 F CB -0.238 38.754 39.000 -0.014 0.000 1.114 185 F HN -0.120 nan 8.300 nan 0.000 0.587 186 R N 1.242 121.438 120.500 -0.507 0.000 2.490 186 R HA 0.497 4.837 4.340 -0.000 0.000 0.278 186 R C 0.915 177.157 176.300 -0.096 0.000 1.069 186 R CA 0.117 56.079 56.100 -0.230 0.000 1.080 186 R CB 0.399 30.504 30.300 -0.325 0.000 1.030 186 R HN 0.454 nan 8.270 nan 0.000 0.491 187 G N 0.046 108.829 108.800 -0.029 0.000 2.697 187 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 187 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 187 G C 0.316 175.223 174.900 0.011 0.000 1.346 187 G CA -0.162 44.930 45.100 -0.014 0.000 0.887 187 G HN 0.786 nan 8.290 nan 0.000 0.569 188 V N -3.405 116.520 119.914 0.018 0.000 3.432 188 V HA 0.718 4.837 4.120 -0.000 0.000 0.298 188 V C 0.723 176.845 176.094 0.047 0.000 1.464 188 V CA 1.682 64.010 62.300 0.047 0.000 1.046 188 V CB -0.344 31.521 31.823 0.070 0.000 0.887 188 V HN 2.603 nan 8.190 nan 0.000 0.441 189 S N -0.950 114.743 115.700 -0.011 0.000 2.680 189 S HA 0.315 4.785 4.470 -0.000 0.000 0.276 189 S C 0.160 174.621 174.600 -0.232 0.000 1.189 189 S CA 0.007 58.175 58.200 -0.054 0.000 0.909 189 S CB 1.348 64.577 63.200 0.049 0.000 1.227 189 S HN 0.034 nan 8.310 nan 0.000 0.501 190 Q N 1.070 120.578 119.800 -0.487 0.000 2.226 190 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 190 Q C 2.184 177.658 176.000 -0.877 0.000 0.975 190 Q CA 1.689 57.075 55.803 -0.696 0.000 0.866 190 Q CB -0.492 27.627 28.738 -1.032 0.000 0.915 190 Q HN 0.660 nan 8.270 nan 0.000 0.440 191 S N 0.101 115.338 115.700 -0.772 0.000 2.365 191 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 191 S C 1.707 176.176 174.600 -0.218 0.000 1.039 191 S CA 1.219 59.147 58.200 -0.455 0.000 1.033 191 S CB -0.253 63.030 63.200 0.138 0.000 0.887 191 S HN 0.402 nan 8.310 nan 0.000 0.447 192 L N 1.510 122.659 121.223 -0.123 0.000 2.141 192 L HA 0.156 4.496 4.340 -0.000 0.000 0.209 192 L C 2.331 179.133 176.870 -0.113 0.000 1.094 192 L CA 1.830 56.636 54.840 -0.058 0.000 0.763 192 L CB -1.224 40.800 42.059 -0.057 0.000 0.908 192 L HN 0.398 nan 8.230 nan 0.000 0.437 193 G N -1.540 107.142 108.800 -0.197 0.000 2.440 193 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 193 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 193 G C 1.320 176.175 174.900 -0.075 0.000 1.154 193 G CA 1.207 46.213 45.100 -0.157 0.000 0.767 193 G HN 0.607 nan 8.290 nan 0.000 0.552 194 H N -1.227 117.787 119.070 -0.093 0.000 2.289 194 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 194 H C 2.318 177.583 175.328 -0.105 0.000 1.091 194 H CA 1.446 57.455 56.048 -0.065 0.000 1.274 194 H CB -0.304 29.465 29.762 0.012 0.000 1.364 194 H HN 0.526 nan 8.280 nan 0.000 0.490 195 H N 0.257 119.188 119.070 -0.232 0.000 2.352 195 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 195 H C 2.256 177.380 175.328 -0.340 0.000 1.097 195 H CA 1.251 56.906 56.048 -0.654 0.000 1.311 195 H CB 0.058 29.453 29.762 -0.612 0.000 1.377 195 H HN 0.236 nan 8.280 nan 0.000 0.504 196 I N 0.316 120.845 120.570 -0.069 0.000 2.226 196 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 196 I C 2.781 178.914 176.117 0.026 0.000 1.100 196 I CA 0.960 62.221 61.300 -0.066 0.000 1.374 196 I CB -0.253 37.704 38.000 -0.072 0.000 1.057 196 I HN 0.375 nan 8.210 nan 0.000 0.413 197 A N 0.581 123.441 122.820 0.066 0.000 1.898 197 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 197 A C 2.098 179.730 177.584 0.080 0.000 1.181 197 A CA 1.804 53.939 52.037 0.163 0.000 0.620 197 A CB -0.853 18.180 19.000 0.054 0.000 0.819 197 A HN 0.462 nan 8.150 nan 0.000 0.442 198 N N -0.062 118.659 118.700 0.036 0.000 2.166 198 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 198 N C 0.957 176.514 175.510 0.079 0.000 1.019 198 N CA 1.548 54.640 53.050 0.071 0.000 0.856 198 N CB -0.281 38.262 38.487 0.093 0.000 0.993 198 N HN 0.399 nan 8.380 nan 0.000 0.426 199 D N 0.658 121.092 120.400 0.057 0.000 2.144 199 D HA -0.076 4.563 4.640 -0.000 0.000 0.199 199 D C 2.041 178.409 176.300 0.113 0.000 0.984 199 D CA 0.482 54.507 54.000 0.041 0.000 0.834 199 D CB -0.182 40.611 40.800 -0.011 0.000 0.955 199 D HN 0.020 nan 8.370 nan 0.000 0.465 200 V N 0.162 120.179 119.914 0.172 0.000 2.453 200 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 200 V C 2.532 178.830 176.094 0.339 0.000 1.048 200 V CA 0.805 63.280 62.300 0.292 0.000 1.049 200 V CB -0.206 31.738 31.823 0.200 0.000 0.672 200 V HN 0.068 nan 8.190 nan 0.000 0.457 201 V N 0.031 120.093 119.914 0.247 0.000 2.295 201 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 201 V C 2.574 178.773 176.094 0.175 0.000 1.049 201 V CA 2.420 64.840 62.300 0.199 0.000 1.024 201 V CB -0.762 31.130 31.823 0.114 0.000 0.648 201 V HN 0.510 nan 8.190 nan 0.000 0.447 202 R N 0.097 120.663 120.500 0.109 0.000 2.134 202 R HA -0.248 4.092 4.340 -0.000 0.000 0.248 202 R C 1.891 178.199 176.300 0.014 0.000 1.143 202 R CA 2.540 58.627 56.100 -0.021 0.000 0.957 202 R CB -0.291 29.879 30.300 -0.216 0.000 0.867 202 R HN 0.544 nan 8.270 nan 0.000 0.441 203 D N -1.938 118.499 120.400 0.062 0.000 2.277 203 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 203 D C 1.215 177.429 176.300 -0.143 0.000 0.970 203 D CA 0.871 54.836 54.000 -0.058 0.000 0.874 203 D CB -0.064 40.674 40.800 -0.104 0.000 0.982 203 D HN 0.368 nan 8.370 nan 0.000 0.504 204 W N -0.034 121.281 121.300 0.025 0.000 2.993 204 W HA 0.409 5.069 4.660 -0.001 0.000 0.290 204 W C 1.876 178.410 176.519 0.025 0.000 1.203 204 W CA -0.220 57.137 57.345 0.021 0.000 1.582 204 W CB 0.462 29.931 29.460 0.014 0.000 1.033 204 W HN -0.148 nan 8.180 nan 0.000 0.594 205 I N -1.689 119.013 120.570 0.220 0.000 3.570 205 I HA -0.032 4.138 4.170 -0.000 0.000 0.270 205 I C 1.867 178.037 176.117 0.088 0.000 1.162 205 I CA 0.076 61.457 61.300 0.135 0.000 1.413 205 I CB -0.364 37.694 38.000 0.096 0.000 1.437 205 I HN -0.273 nan 8.210 nan 0.000 0.457 206 L N 1.472 122.760 121.223 0.107 0.000 2.131 206 L HA -0.082 4.257 4.340 -0.000 0.000 0.210 206 L C 1.770 178.678 176.870 0.063 0.000 1.092 206 L CA 1.841 56.743 54.840 0.104 0.000 0.759 206 L CB -0.691 41.481 42.059 0.189 0.000 0.903 206 L HN 0.241 nan 8.230 nan 0.000 0.435 207 N N -0.574 118.171 118.700 0.075 0.000 2.412 207 N HA -0.050 4.689 4.740 -0.000 0.000 0.184 207 N C 1.171 176.705 175.510 0.039 0.000 1.101 207 N CA 0.228 53.315 53.050 0.060 0.000 0.881 207 N CB -0.308 38.210 38.487 0.052 0.000 0.969 207 N HN 0.366 nan 8.380 nan 0.000 0.459 208 N N 1.250 119.976 118.700 0.043 0.000 2.192 208 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 208 N C 0.847 176.400 175.510 0.071 0.000 1.013 208 N CA 0.899 53.980 53.050 0.053 0.000 0.863 208 N CB -0.013 38.511 38.487 0.061 0.000 0.990 208 N HN 0.322 nan 8.380 nan 0.000 0.430 209 R N 0.664 121.211 120.500 0.079 0.000 2.552 209 R HA 0.164 4.503 4.340 -0.000 0.000 0.314 209 R C -0.211 176.206 176.300 0.194 0.000 1.041 209 R CA -0.197 56.002 56.100 0.164 0.000 1.076 209 R CB 0.368 30.828 30.300 0.266 0.000 1.290 209 R HN 0.279 nan 8.270 nan 0.000 0.563 210 E N 0.255 120.514 120.200 0.099 0.000 2.376 210 E HA 0.051 4.401 4.350 -0.000 0.000 0.266 210 E C 0.685 177.371 176.600 0.143 0.000 1.009 210 E CA 0.822 57.280 56.400 0.097 0.000 0.902 210 E CB 0.512 30.251 29.700 0.066 0.000 0.972 210 E HN 0.458 nan 8.360 nan 0.000 0.439 211 G N 3.413 112.324 108.800 0.184 0.000 2.217 211 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 211 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 211 G C -0.085 174.918 174.900 0.173 0.000 0.990 211 G CA 0.038 45.232 45.100 0.157 0.000 0.627 211 G HN 0.500 nan 8.290 nan 0.000 0.522 212 Q N 0.945 120.889 119.800 0.239 0.000 2.222 212 Q HA 0.594 4.934 4.340 -0.000 0.000 0.252 212 Q C -2.361 173.691 176.000 0.086 0.000 0.926 212 Q CA -2.155 53.746 55.803 0.164 0.000 0.899 212 Q CB 0.452 29.288 28.738 0.164 0.000 1.250 212 Q HN 0.280 nan 8.270 nan 0.000 0.441 213 P HA 0.218 nan 4.420 nan 0.000 0.267 213 P C -1.078 176.144 177.300 -0.129 0.000 1.200 213 P CA -0.038 63.032 63.100 -0.051 0.000 0.772 213 P CB 0.296 31.980 31.700 -0.027 0.000 0.855 214 F N -0.806 118.900 119.950 -0.406 0.000 2.623 214 F HA 0.426 4.952 4.527 -0.000 0.000 0.323 214 F C -0.556 175.087 175.800 -0.262 0.000 1.158 214 F CA -0.492 57.230 58.000 -0.464 0.000 1.030 214 F CB 1.001 39.363 39.000 -1.064 0.000 1.280 214 F HN 0.317 nan 8.300 nan 0.000 0.474 215 E N 3.092 122.871 120.200 -0.701 0.000 2.129 215 E HA 0.514 4.863 4.350 -0.000 0.000 0.283 215 E C -0.052 176.291 176.600 -0.428 0.000 1.080 215 E CA -0.082 56.068 56.400 -0.417 0.000 0.867 215 E CB 0.092 29.607 29.700 -0.309 0.000 1.056 215 E HN 0.676 nan 8.360 nan 0.000 0.404 216 T N -0.836 113.672 114.554 -0.077 0.000 2.902 216 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 216 T C 0.642 175.361 174.700 0.031 0.000 0.992 216 T CA 0.048 62.217 62.100 0.115 0.000 1.015 216 T CB 1.557 70.540 68.868 0.191 0.000 1.044 216 T HN 0.833 nan 8.240 nan 0.000 0.520 217 T N -2.220 112.368 114.554 0.058 0.000 2.887 217 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 217 T C -2.461 172.199 174.700 -0.066 0.000 1.087 217 T CA -1.986 60.108 62.100 -0.011 0.000 1.009 217 T CB 1.505 70.386 68.868 0.021 0.000 1.203 217 T HN 0.276 nan 8.240 nan 0.000 0.518 218 P HA 0.111 nan 4.420 nan 0.000 0.230 218 P C -0.109 177.030 177.300 -0.268 0.000 1.158 218 P CA 0.639 63.501 63.100 -0.398 0.000 0.769 218 P CB -0.133 31.085 31.700 -0.803 0.000 0.807 219 Y N -1.308 119.039 120.300 0.078 0.000 2.681 219 Y HA 0.235 4.785 4.550 -0.001 0.000 0.267 219 Y C 0.218 176.107 175.900 -0.017 0.000 1.166 219 Y CA -1.520 56.511 58.100 -0.115 0.000 1.209 219 Y CB -0.762 37.565 38.460 -0.221 0.000 1.161 219 Y HN -0.153 nan 8.280 nan 0.000 0.534 220 D N 1.467 121.992 120.400 0.209 0.000 2.383 220 D HA 0.318 4.957 4.640 -0.000 0.000 0.252 220 D C 0.210 176.638 176.300 0.213 0.000 1.166 220 D CA 0.445 54.567 54.000 0.203 0.000 0.879 220 D CB 1.397 42.334 40.800 0.228 0.000 1.164 220 D HN 0.113 nan 8.370 nan 0.000 0.462 221 V N -0.973 119.038 119.914 0.161 0.000 3.141 221 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 221 V C -0.814 175.332 176.094 0.087 0.000 1.157 221 V CA -1.226 61.153 62.300 0.131 0.000 1.041 221 V CB 1.847 33.739 31.823 0.114 0.000 1.071 221 V HN 0.502 nan 8.190 nan 0.000 0.441 222 A N 1.925 124.764 122.820 0.033 0.000 2.355 222 A HA 0.876 5.195 4.320 -0.000 0.000 0.317 222 A C -0.690 176.869 177.584 -0.042 0.000 1.094 222 A CA -0.742 51.298 52.037 0.004 0.000 0.764 222 A CB 1.130 20.076 19.000 -0.090 0.000 1.230 222 A HN 0.913 nan 8.150 nan 0.000 0.448 223 I N 3.517 124.089 120.570 0.005 0.000 2.337 223 I HA 0.192 4.361 4.170 -0.000 0.000 0.291 223 I C -0.628 175.459 176.117 -0.050 0.000 1.046 223 I CA -0.207 61.095 61.300 0.003 0.000 1.324 223 I CB 0.648 38.675 38.000 0.045 0.000 1.409 223 I HN 0.380 nan 8.210 nan 0.000 0.494 224 I N 5.677 126.179 120.570 -0.113 0.000 2.339 224 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 224 I C 0.968 176.992 176.117 -0.155 0.000 0.994 224 I CA -0.437 60.716 61.300 -0.245 0.000 1.191 224 I CB 0.709 38.478 38.000 -0.384 0.000 1.343 224 I HN 0.859 nan 8.210 nan 0.000 0.458 225 G N 4.568 113.236 108.800 -0.220 0.000 2.248 225 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 225 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 225 G C -0.318 174.346 174.900 -0.395 0.000 1.085 225 G CA -0.205 44.709 45.100 -0.310 0.000 0.845 225 G HN 0.671 nan 8.290 nan 0.000 0.494 226 D N -0.686 119.393 120.400 -0.536 0.000 2.542 226 D HA 0.474 5.114 4.640 -0.000 0.000 0.252 226 D C 0.391 176.418 176.300 -0.454 0.000 1.222 226 D CA -0.822 53.004 54.000 -0.290 0.000 0.895 226 D CB 0.644 41.396 40.800 -0.080 0.000 1.207 226 D HN 0.132 nan 8.370 nan 0.000 0.558 227 Y N 2.567 122.867 120.300 -0.000 0.000 2.532 227 Y HA 0.157 4.707 4.550 -0.000 0.000 0.283 227 Y C 1.177 177.013 175.900 -0.107 0.000 1.181 227 Y CA -0.467 57.606 58.100 -0.046 0.000 1.256 227 Y CB -0.354 38.079 38.460 -0.046 0.000 1.112 227 Y HN 0.414 nan 8.280 nan 0.000 0.521 228 N N 0.689 119.334 118.700 -0.091 0.000 2.740 228 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 228 N C -0.958 174.405 175.510 -0.244 0.000 1.062 228 N CA 0.153 53.058 53.050 -0.241 0.000 0.704 228 N CB -1.053 37.198 38.487 -0.393 0.000 0.968 228 N HN 0.120 nan 8.380 nan 0.000 0.547 229 I N 0.554 121.010 120.570 -0.191 0.000 2.662 229 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 229 I C 2.002 177.932 176.117 -0.312 0.000 1.161 229 I CA 1.401 62.534 61.300 -0.278 0.000 1.415 229 I CB -0.625 37.134 38.000 -0.403 0.000 1.385 229 I HN 0.524 nan 8.210 nan 0.000 0.552 230 G N 5.261 113.650 108.800 -0.686 0.000 2.233 230 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.270 230 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.270 230 G C 1.018 175.647 174.900 -0.452 0.000 1.011 230 G CA 0.783 45.406 45.100 -0.794 0.000 0.762 230 G HN 1.732 nan 8.290 nan 0.000 0.511 231 G N -1.229 107.341 108.800 -0.385 0.000 2.149 231 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.235 231 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.235 231 G C 0.737 175.610 174.900 -0.045 0.000 1.018 231 G CA 0.959 45.986 45.100 -0.123 0.000 0.728 231 G HN 0.555 nan 8.290 nan 0.000 0.508 232 D N 0.294 120.597 120.400 -0.162 0.000 2.117 232 D HA 0.010 4.649 4.640 -0.000 0.000 0.197 232 D C 2.651 178.924 176.300 -0.045 0.000 0.987 232 D CA 1.655 55.538 54.000 -0.194 0.000 0.829 232 D CB -0.393 40.021 40.800 -0.643 0.000 0.961 232 D HN 0.703 nan 8.370 nan 0.000 0.460 233 A N 0.705 123.457 122.820 -0.114 0.000 1.898 233 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 233 A C 2.042 179.699 177.584 0.121 0.000 1.181 233 A CA 0.864 52.885 52.037 -0.027 0.000 0.620 233 A CB -0.936 17.980 19.000 -0.139 0.000 0.819 233 A HN 0.239 nan 8.150 nan 0.000 0.442 234 W N -0.296 121.062 121.300 0.097 0.000 2.358 234 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 234 W C 2.693 179.263 176.519 0.086 0.000 1.208 234 W CA 0.854 58.256 57.345 0.095 0.000 1.274 234 W CB -1.244 28.277 29.460 0.103 0.000 1.138 234 W HN 0.444 nan 8.180 nan 0.000 0.515 235 A N -0.325 122.675 122.820 0.299 0.000 2.121 235 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 235 A C 2.161 179.821 177.584 0.126 0.000 1.154 235 A CA 1.877 54.024 52.037 0.183 0.000 0.679 235 A CB -0.572 18.513 19.000 0.142 0.000 0.795 235 A HN 0.166 nan 8.150 nan 0.000 0.458 236 S N -0.995 114.825 115.700 0.200 0.000 2.387 236 S HA -0.021 4.449 4.470 -0.000 0.000 0.221 236 S C 2.041 176.795 174.600 0.257 0.000 1.041 236 S CA 0.698 59.081 58.200 0.306 0.000 0.959 236 S CB -0.261 63.169 63.200 0.384 0.000 0.843 236 S HN 0.697 nan 8.310 nan 0.000 0.488 237 R N 1.211 121.837 120.500 0.211 0.000 2.120 237 R HA 0.016 4.355 4.340 -0.000 0.000 0.234 237 R C 2.241 178.621 176.300 0.134 0.000 1.123 237 R CA 1.081 57.283 56.100 0.171 0.000 0.975 237 R CB -0.422 30.004 30.300 0.210 0.000 0.866 237 R HN 0.426 nan 8.270 nan 0.000 0.446 238 I N 0.886 121.536 120.570 0.133 0.000 2.208 238 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 238 I C 1.867 178.022 176.117 0.065 0.000 1.097 238 I CA 1.295 62.654 61.300 0.098 0.000 1.363 238 I CB 0.051 38.116 38.000 0.109 0.000 1.051 238 I HN 0.258 nan 8.210 nan 0.000 0.413 239 L N -0.014 121.219 121.223 0.017 0.000 2.093 239 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 239 L C 2.483 179.362 176.870 0.015 0.000 1.085 239 L CA 1.067 55.883 54.840 -0.040 0.000 0.755 239 L CB -0.635 41.273 42.059 -0.253 0.000 0.904 239 L HN 0.299 nan 8.230 nan 0.000 0.435 240 L N -0.576 120.685 121.223 0.063 0.000 2.046 240 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 240 L C 2.709 179.576 176.870 -0.006 0.000 1.077 240 L CA 1.129 55.987 54.840 0.031 0.000 0.747 240 L CB -0.553 41.519 42.059 0.023 0.000 0.896 240 L HN 0.279 nan 8.230 nan 0.000 0.432 241 E N 0.277 120.489 120.200 0.021 0.000 2.106 241 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 241 E C 2.006 178.604 176.600 -0.003 0.000 0.984 241 E CA 0.944 57.350 56.400 0.010 0.000 0.806 241 E CB -0.067 29.655 29.700 0.036 0.000 0.750 241 E HN 0.573 nan 8.360 nan 0.000 0.458 242 E N 0.392 120.604 120.200 0.020 0.000 2.204 242 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 242 E C 1.895 178.490 176.600 -0.008 0.000 0.989 242 E CA 0.468 56.884 56.400 0.026 0.000 0.824 242 E CB -0.081 29.670 29.700 0.085 0.000 0.756 242 E HN 0.143 nan 8.360 nan 0.000 0.477 243 M N -0.816 118.765 119.600 -0.031 0.000 2.619 243 M HA -0.018 4.461 4.480 -0.000 0.000 0.251 243 M C 0.924 177.127 176.300 -0.161 0.000 1.106 243 M CA 1.038 56.294 55.300 -0.075 0.000 1.086 243 M CB 0.485 33.043 32.600 -0.070 0.000 1.465 243 M HN 0.285 nan 8.290 nan 0.000 0.506 244 G N 0.325 109.031 108.800 -0.158 0.000 2.179 244 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.220 244 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.220 244 G C -0.003 174.733 174.900 -0.273 0.000 0.990 244 G CA -0.236 44.718 45.100 -0.242 0.000 0.646 244 G HN 0.389 nan 8.290 nan 0.000 0.517 245 L N -0.067 121.031 121.223 -0.208 0.000 2.439 245 L HA 0.657 4.996 4.340 -0.000 0.000 0.259 245 L C 0.984 177.838 176.870 -0.026 0.000 1.129 245 L CA -0.894 53.853 54.840 -0.155 0.000 0.803 245 L CB 1.051 42.998 42.059 -0.187 0.000 1.161 245 L HN 0.210 nan 8.230 nan 0.000 0.462 246 R N 0.757 121.280 120.500 0.039 0.000 2.360 246 R HA 0.439 4.778 4.340 -0.000 0.000 0.318 246 R C -1.501 174.858 176.300 0.098 0.000 0.950 246 R CA -0.546 55.601 56.100 0.078 0.000 0.837 246 R CB 1.419 31.782 30.300 0.106 0.000 1.165 246 R HN 0.415 nan 8.270 nan 0.000 0.458 247 V N 6.505 126.477 119.914 0.096 0.000 2.338 247 V HA 0.052 4.172 4.120 -0.000 0.000 0.255 247 V C 1.162 177.345 176.094 0.149 0.000 1.082 247 V CA -0.183 62.183 62.300 0.110 0.000 0.951 247 V CB 1.075 32.960 31.823 0.103 0.000 1.102 247 V HN 0.757 nan 8.190 nan 0.000 0.489 248 V N 3.898 123.917 119.914 0.174 0.000 2.548 248 V HA 0.124 4.244 4.120 -0.000 0.000 0.249 248 V C 1.065 177.289 176.094 0.217 0.000 1.055 248 V CA 1.746 64.181 62.300 0.226 0.000 1.065 248 V CB -0.041 31.944 31.823 0.271 0.000 0.681 248 V HN 0.894 nan 8.190 nan 0.000 0.462 249 A N -0.782 122.165 122.820 0.211 0.000 2.572 249 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 249 A C -1.183 176.571 177.584 0.283 0.000 1.072 249 A CA -0.621 51.576 52.037 0.267 0.000 0.691 249 A CB 1.574 20.812 19.000 0.396 0.000 1.291 249 A HN 0.268 nan 8.150 nan 0.000 0.404 250 Q N 0.281 120.257 119.800 0.294 0.000 2.304 250 Q HA 0.465 4.804 4.340 -0.000 0.000 0.270 250 Q C -2.042 174.131 176.000 0.289 0.000 1.035 250 Q CA -0.170 55.777 55.803 0.240 0.000 0.781 250 Q CB 2.330 31.151 28.738 0.139 0.000 1.261 250 Q HN 0.650 nan 8.270 nan 0.000 0.444 251 W N 1.381 122.609 121.300 -0.119 0.000 2.471 251 W HA 0.319 4.979 4.660 -0.001 0.000 0.318 251 W C 0.376 176.663 176.519 -0.386 0.000 1.034 251 W CA -0.826 56.416 57.345 -0.171 0.000 1.224 251 W CB 1.743 31.110 29.460 -0.155 0.000 1.335 251 W HN 0.660 nan 8.180 nan 0.000 0.452 252 S N 0.775 116.361 115.700 -0.190 0.000 2.749 252 S HA 0.319 4.789 4.470 -0.000 0.000 0.246 252 S C 0.623 175.233 174.600 0.017 0.000 1.023 252 S CA -0.453 57.730 58.200 -0.027 0.000 1.012 252 S CB 0.070 63.264 63.200 -0.010 0.000 0.942 252 S HN 0.513 nan 8.310 nan 0.000 0.531 253 G N 1.310 110.091 108.800 -0.031 0.000 2.334 253 G HA2 0.355 4.314 3.960 -0.000 0.000 0.261 253 G HA3 0.355 4.314 3.960 -0.000 0.000 0.261 253 G C 0.101 174.990 174.900 -0.018 0.000 1.257 253 G CA 0.088 45.182 45.100 -0.010 0.000 0.935 253 G HN 0.342 nan 8.290 nan 0.000 0.480 254 D N 0.239 120.673 120.400 0.057 0.000 2.837 254 D HA -0.124 4.515 4.640 -0.000 0.000 0.230 254 D C 0.975 177.370 176.300 0.158 0.000 1.152 254 D CA 1.591 55.695 54.000 0.175 0.000 0.736 254 D CB -1.063 39.880 40.800 0.237 0.000 1.084 254 D HN 0.784 nan 8.370 nan 0.000 0.429 255 G N -0.746 108.107 108.800 0.089 0.000 2.412 255 G HA2 0.635 4.595 3.960 -0.000 0.000 0.318 255 G HA3 0.635 4.595 3.960 -0.000 0.000 0.318 255 G C 0.046 174.966 174.900 0.033 0.000 1.146 255 G CA 0.139 45.264 45.100 0.041 0.000 0.882 255 G HN 0.408 nan 8.290 nan 0.000 0.501 256 T N -0.737 113.822 114.554 0.009 0.000 2.916 256 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 256 T C 1.096 175.778 174.700 -0.031 0.000 1.064 256 T CA -0.699 61.416 62.100 0.025 0.000 1.011 256 T CB 1.601 70.507 68.868 0.063 0.000 1.152 256 T HN 0.350 nan 8.240 nan 0.000 0.510 257 L N 1.743 122.965 121.223 -0.002 0.000 2.046 257 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 257 L C 2.365 179.227 176.870 -0.014 0.000 1.077 257 L CA 1.677 56.505 54.840 -0.021 0.000 0.747 257 L CB -1.036 41.031 42.059 0.014 0.000 0.896 257 L HN 0.706 nan 8.230 nan 0.000 0.432 258 V N -0.182 119.750 119.914 0.031 0.000 2.295 258 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 258 V C 2.529 178.670 176.094 0.079 0.000 1.049 258 V CA 2.055 64.396 62.300 0.068 0.000 1.024 258 V CB -0.648 31.230 31.823 0.093 0.000 0.648 258 V HN 0.499 nan 8.190 nan 0.000 0.447 259 E N -0.328 119.911 120.200 0.065 0.000 2.058 259 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 259 E C 2.233 178.865 176.600 0.054 0.000 0.997 259 E CA 1.691 58.145 56.400 0.091 0.000 0.801 259 E CB -0.250 29.505 29.700 0.092 0.000 0.746 259 E HN 0.543 nan 8.360 nan 0.000 0.450 260 M N 0.397 119.919 119.600 -0.129 0.000 2.117 260 M HA -0.180 4.299 4.480 -0.000 0.000 0.262 260 M C 1.995 178.285 176.300 -0.016 0.000 1.065 260 M CA 1.467 56.604 55.300 -0.271 0.000 1.114 260 M CB -0.201 32.002 32.600 -0.661 0.000 1.361 260 M HN 0.036 nan 8.290 nan 0.000 0.408 261 E N 0.229 120.422 120.200 -0.012 0.000 2.265 261 E HA -0.146 4.203 4.350 -0.000 0.000 0.196 261 E C 1.247 177.861 176.600 0.023 0.000 0.996 261 E CA 0.692 57.106 56.400 0.024 0.000 0.832 261 E CB -0.191 29.542 29.700 0.056 0.000 0.756 261 E HN 0.471 nan 8.360 nan 0.000 0.491 262 N N -0.212 118.527 118.700 0.064 0.000 2.398 262 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 262 N C 1.235 176.690 175.510 -0.092 0.000 1.122 262 N CA 0.466 53.538 53.050 0.037 0.000 0.866 262 N CB 0.223 38.734 38.487 0.041 0.000 0.970 262 N HN 0.028 nan 8.380 nan 0.000 0.462 263 T N 1.380 115.935 114.554 0.002 0.000 2.746 263 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 263 T C -0.890 173.677 174.700 -0.222 0.000 1.039 263 T CA 0.985 63.099 62.100 0.023 0.000 1.142 263 T CB -0.894 68.189 68.868 0.358 0.000 0.866 263 T HN 0.253 nan 8.240 nan 0.000 0.444 264 P HA -0.021 nan 4.420 nan 0.000 0.223 264 P C 0.478 177.402 177.300 -0.628 0.000 1.144 264 P CA 0.833 63.478 63.100 -0.758 0.000 0.783 264 P CB -0.317 30.734 31.700 -1.081 0.000 0.771 265 F N -1.450 118.328 119.950 -0.285 0.000 2.732 265 F HA 0.064 4.591 4.527 -0.000 0.000 0.303 265 F C 1.461 177.186 175.800 -0.125 0.000 1.110 265 F CA -0.498 57.359 58.000 -0.239 0.000 1.355 265 F CB -1.125 37.584 39.000 -0.485 0.000 1.081 265 F HN -0.212 nan 8.300 nan 0.000 0.565 266 V N -1.809 118.117 119.914 0.020 0.000 3.214 266 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 266 V C 1.225 177.373 176.094 0.089 0.000 1.078 266 V CA -0.843 61.506 62.300 0.083 0.000 1.077 266 V CB 1.101 32.958 31.823 0.057 0.000 1.121 266 V HN 0.014 nan 8.190 nan 0.000 0.468 267 K N 0.314 120.792 120.400 0.130 0.000 2.334 267 K HA 0.412 4.732 4.320 -0.000 0.000 0.195 267 K C -0.275 176.365 176.600 0.065 0.000 1.045 267 K CA 0.477 56.830 56.287 0.109 0.000 1.004 267 K CB 0.364 32.973 32.500 0.181 0.000 0.837 267 K HN 0.646 nan 8.250 nan 0.000 0.510 268 L N 1.011 122.292 121.223 0.097 0.000 2.565 268 L HA 0.364 4.704 4.340 -0.000 0.000 0.261 268 L C -1.954 174.949 176.870 0.056 0.000 0.932 268 L CA -0.469 54.407 54.840 0.060 0.000 0.878 268 L CB 1.874 43.974 42.059 0.068 0.000 1.333 268 L HN -0.141 nan 8.230 nan 0.000 0.409 269 N N 5.177 123.903 118.700 0.044 0.000 2.426 269 N HA 0.538 5.278 4.740 -0.000 0.000 0.275 269 N C -1.235 174.312 175.510 0.061 0.000 1.019 269 N CA -0.170 52.878 53.050 -0.002 0.000 0.941 269 N CB 2.006 40.449 38.487 -0.074 0.000 1.123 269 N HN 0.590 nan 8.380 nan 0.000 0.486 270 L N 2.410 123.643 121.223 0.016 0.000 2.276 270 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 270 L C -0.351 176.672 176.870 0.256 0.000 1.024 270 L CA -0.874 54.011 54.840 0.074 0.000 0.826 270 L CB 1.346 43.279 42.059 -0.209 0.000 1.211 270 L HN 0.046 nan 8.230 nan 0.000 0.422 271 V N 3.048 123.157 119.914 0.326 0.000 2.383 271 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 271 V C 0.693 176.840 176.094 0.089 0.000 1.036 271 V CA -0.281 62.120 62.300 0.168 0.000 0.889 271 V CB 1.306 33.216 31.823 0.144 0.000 0.985 271 V HN 0.760 nan 8.190 nan 0.000 0.459 272 H N 2.914 121.863 119.070 -0.201 0.000 2.334 272 H HA 0.075 4.631 4.556 -0.000 0.000 0.315 272 H C 1.140 176.298 175.328 -0.284 0.000 1.056 272 H CA 0.843 56.596 56.048 -0.492 0.000 1.418 272 H CB 0.808 30.249 29.762 -0.535 0.000 1.464 272 H HN 0.621 nan 8.280 nan 0.000 0.587 273 C N 2.711 121.926 119.300 -0.143 0.000 2.345 273 C HA 0.043 4.502 4.460 -0.000 0.000 0.349 273 C C 1.714 176.609 174.990 -0.159 0.000 1.130 273 C CA -0.540 58.386 59.018 -0.153 0.000 1.574 273 C CB -2.272 25.475 27.740 0.012 0.000 2.108 273 C HN 0.603 nan 8.230 nan 0.000 0.516 274 Y N 4.663 124.797 120.300 -0.278 0.000 2.114 274 Y HA -0.160 4.390 4.550 -0.001 0.000 0.284 274 Y C 2.458 178.168 175.900 -0.316 0.000 1.143 274 Y CA 2.395 60.339 58.100 -0.261 0.000 1.135 274 Y CB -0.320 38.019 38.460 -0.202 0.000 0.980 274 Y HN 0.712 nan 8.280 nan 0.000 0.499 275 R N 0.879 121.215 120.500 -0.274 0.000 2.112 275 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 275 R C 2.526 178.628 176.300 -0.330 0.000 1.137 275 R CA 2.563 58.477 56.100 -0.309 0.000 0.944 275 R CB -1.074 29.185 30.300 -0.069 0.000 0.857 275 R HN 0.535 nan 8.270 nan 0.000 0.435 276 S N -1.454 114.042 115.700 -0.340 0.000 2.425 276 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 276 S C 1.706 176.202 174.600 -0.173 0.000 1.024 276 S CA 1.017 58.938 58.200 -0.465 0.000 0.951 276 S CB 0.109 62.881 63.200 -0.713 0.000 0.796 276 S HN 0.380 nan 8.310 nan 0.000 0.498 277 M N 1.862 121.302 119.600 -0.265 0.000 2.502 277 M HA 0.277 4.757 4.480 -0.000 0.000 0.351 277 M C 1.033 177.034 176.300 -0.499 0.000 1.118 277 M CA -0.032 55.127 55.300 -0.234 0.000 0.952 277 M CB 0.288 32.788 32.600 -0.167 0.000 1.424 277 M HN 0.560 nan 8.290 nan 0.000 0.529 278 N N 0.241 118.430 118.700 -0.852 0.000 2.166 278 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 278 N C 1.170 176.154 175.510 -0.877 0.000 1.019 278 N CA 1.704 54.098 53.050 -1.093 0.000 0.856 278 N CB -0.505 37.061 38.487 -1.534 0.000 0.993 278 N HN 0.287 nan 8.380 nan 0.000 0.426 279 Y N 0.168 120.179 120.300 -0.482 0.000 2.081 279 Y HA -0.161 4.389 4.550 -0.001 0.000 0.280 279 Y C 2.273 178.036 175.900 -0.228 0.000 1.163 279 Y CA 1.010 58.919 58.100 -0.319 0.000 1.135 279 Y CB -0.717 37.582 38.460 -0.268 0.000 0.970 279 Y HN 0.144 nan 8.280 nan 0.000 0.498 280 I N -0.081 120.457 120.570 -0.053 0.000 2.546 280 I HA -0.117 4.053 4.170 -0.000 0.000 0.255 280 I C 2.319 178.303 176.117 -0.222 0.000 1.163 280 I CA 1.031 62.299 61.300 -0.053 0.000 1.457 280 I CB -0.647 37.354 38.000 0.001 0.000 1.092 280 I HN 0.165 nan 8.210 nan 0.000 0.434 281 A N 0.327 122.851 122.820 -0.494 0.000 1.877 281 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 281 A C 2.455 179.637 177.584 -0.670 0.000 1.186 281 A CA 1.663 53.270 52.037 -0.717 0.000 0.620 281 A CB -0.592 17.646 19.000 -1.270 0.000 0.822 281 A HN 0.375 nan 8.150 nan 0.000 0.443 282 R N -1.666 118.452 120.500 -0.638 0.000 2.073 282 R HA -0.177 4.162 4.340 -0.000 0.000 0.234 282 R C 2.282 178.573 176.300 -0.016 0.000 1.134 282 R CA 1.808 57.780 56.100 -0.214 0.000 0.952 282 R CB -0.509 29.730 30.300 -0.101 0.000 0.850 282 R HN 0.845 nan 8.270 nan 0.000 0.433 283 H N 0.106 119.129 119.070 -0.078 0.000 2.387 283 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 283 H C 1.912 177.260 175.328 0.034 0.000 1.090 283 H CA 1.829 57.877 56.048 0.000 0.000 1.332 283 H CB 0.022 29.800 29.762 0.025 0.000 1.386 283 H HN 0.068 nan 8.280 nan 0.000 0.516 284 M N -0.106 119.450 119.600 -0.074 0.000 2.319 284 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 284 M C 2.310 178.612 176.300 0.002 0.000 1.068 284 M CA 1.239 56.528 55.300 -0.018 0.000 1.118 284 M CB 0.001 32.580 32.600 -0.035 0.000 1.395 284 M HN 0.394 nan 8.290 nan 0.000 0.435 285 E N 1.139 121.355 120.200 0.026 0.000 2.031 285 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 285 E C 2.025 178.634 176.600 0.015 0.000 0.994 285 E CA 2.189 58.650 56.400 0.101 0.000 0.800 285 E CB 0.121 29.986 29.700 0.276 0.000 0.752 285 E HN 0.588 nan 8.360 nan 0.000 0.447 286 E N 1.517 121.700 120.200 -0.028 0.000 2.072 286 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 286 E C 1.902 178.408 176.600 -0.156 0.000 0.985 286 E CA 1.712 58.074 56.400 -0.065 0.000 0.801 286 E CB -0.506 29.172 29.700 -0.038 0.000 0.750 286 E HN 0.272 nan 8.360 nan 0.000 0.452 287 K N -1.419 118.790 120.400 -0.318 0.000 2.128 287 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 287 K C 1.720 178.003 176.600 -0.529 0.000 1.050 287 K CA 1.149 57.148 56.287 -0.480 0.000 0.966 287 K CB 0.029 32.069 32.500 -0.766 0.000 0.759 287 K HN 0.539 nan 8.250 nan 0.000 0.454 288 H N -0.379 118.591 119.070 -0.166 0.000 2.586 288 H HA 0.198 4.754 4.556 -0.001 0.000 0.273 288 H C -0.438 174.849 175.328 -0.068 0.000 0.997 288 H CA -0.042 55.939 56.048 -0.111 0.000 1.177 288 H CB 0.881 30.566 29.762 -0.129 0.000 1.471 288 H HN 0.125 nan 8.280 nan 0.000 0.538 289 Q N -0.043 119.765 119.800 0.013 0.000 2.468 289 Q HA -0.153 4.187 4.340 -0.000 0.000 0.289 289 Q C -0.986 175.036 176.000 0.036 0.000 1.299 289 Q CA 0.536 56.349 55.803 0.017 0.000 0.838 289 Q CB -2.013 26.728 28.738 0.005 0.000 1.195 289 Q HN 0.560 nan 8.270 nan 0.000 0.456 290 I N 1.596 122.199 120.570 0.054 0.000 2.312 290 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 290 I C -1.713 174.453 176.117 0.082 0.000 1.008 290 I CA -2.290 59.037 61.300 0.045 0.000 1.226 290 I CB 1.055 39.068 38.000 0.020 0.000 1.371 290 I HN -0.054 nan 8.210 nan 0.000 0.468 291 P HA 0.069 nan 4.420 nan 0.000 0.272 291 P C -1.242 176.143 177.300 0.141 0.000 1.240 291 P CA -0.058 63.061 63.100 0.032 0.000 0.791 291 P CB 0.628 32.285 31.700 -0.072 0.000 0.978 292 W N 0.827 122.089 121.300 -0.065 0.000 3.083 292 W HA 0.672 5.331 4.660 -0.001 0.000 0.333 292 W C -1.621 174.875 176.519 -0.039 0.000 1.217 292 W CA -1.306 56.003 57.345 -0.061 0.000 1.170 292 W CB 0.889 30.306 29.460 -0.071 0.000 1.437 292 W HN 0.332 nan 8.180 nan 0.000 0.557 293 M N 0.487 120.189 119.600 0.170 0.000 2.421 293 M HA 0.515 4.995 4.480 -0.000 0.000 0.287 293 M C -1.330 175.110 176.300 0.232 0.000 1.183 293 M CA -0.684 54.625 55.300 0.015 0.000 0.916 293 M CB 3.161 35.736 32.600 -0.041 0.000 1.701 293 M HN 0.417 nan 8.290 nan 0.000 0.470 294 E N 2.006 122.313 120.200 0.179 0.000 2.343 294 E HA 0.523 4.872 4.350 -0.000 0.000 0.269 294 E C -1.554 175.175 176.600 0.215 0.000 1.047 294 E CA -0.249 56.282 56.400 0.218 0.000 0.874 294 E CB 0.976 30.755 29.700 0.131 0.000 1.033 294 E HN 0.618 nan 8.360 nan 0.000 0.409 295 Y N -0.292 120.030 120.300 0.038 0.000 2.677 295 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 295 Y C -1.277 174.658 175.900 0.059 0.000 1.154 295 Y CA -1.559 56.529 58.100 -0.019 0.000 1.070 295 Y CB 1.406 39.776 38.460 -0.150 0.000 1.294 295 Y HN 0.343 nan 8.280 nan 0.000 0.475 296 N N 1.175 119.864 118.700 -0.018 0.000 2.500 296 N HA 0.265 5.004 4.740 -0.000 0.000 0.291 296 N C -1.955 173.644 175.510 0.148 0.000 1.092 296 N CA -0.715 52.243 53.050 -0.153 0.000 0.890 296 N CB 0.760 38.945 38.487 -0.503 0.000 1.466 296 N HN 0.661 nan 8.380 nan 0.000 0.507 297 F N 2.443 122.317 119.950 -0.127 0.000 2.750 297 F HA 0.428 4.954 4.527 -0.000 0.000 0.297 297 F C -0.326 175.185 175.800 -0.482 0.000 1.138 297 F CA -0.825 56.962 58.000 -0.354 0.000 1.346 297 F CB -0.539 38.205 39.000 -0.426 0.000 0.965 297 F HN 0.332 nan 8.300 nan 0.000 0.514 298 F N 0.844 120.723 119.950 -0.118 0.000 2.350 298 F HA 0.566 5.093 4.527 -0.000 0.000 0.365 298 F C 0.841 176.454 175.800 -0.311 0.000 1.122 298 F CA -0.726 57.144 58.000 -0.216 0.000 1.139 298 F CB 0.609 39.480 39.000 -0.215 0.000 1.220 298 F HN 0.207 nan 8.300 nan 0.000 0.499 299 G N 5.102 113.770 108.800 -0.220 0.000 2.692 299 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.686 299 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.686 299 G C -2.279 172.296 174.900 -0.542 0.000 1.243 299 G CA -0.955 43.818 45.100 -0.545 0.000 0.782 299 G HN 0.366 nan 8.290 nan 0.000 0.625 300 P HA -0.078 nan 4.420 nan 0.000 0.217 300 P C 1.845 179.028 177.300 -0.194 0.000 1.150 300 P CA 2.190 65.093 63.100 -0.327 0.000 0.832 300 P CB -0.050 31.486 31.700 -0.273 0.000 0.787 301 T N 0.551 114.986 114.554 -0.199 0.000 2.708 301 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 301 T C 1.813 176.453 174.700 -0.101 0.000 1.037 301 T CA 1.330 63.362 62.100 -0.114 0.000 1.146 301 T CB -0.364 68.446 68.868 -0.097 0.000 0.865 301 T HN 0.115 nan 8.240 nan 0.000 0.435 302 K N 0.863 121.187 120.400 -0.125 0.000 2.097 302 K HA 0.125 4.445 4.320 -0.000 0.000 0.205 302 K C 2.246 178.814 176.600 -0.053 0.000 1.050 302 K CA 0.844 57.079 56.287 -0.087 0.000 0.938 302 K CB -0.583 31.855 32.500 -0.102 0.000 0.718 302 K HN 0.398 nan 8.250 nan 0.000 0.442 303 I N 0.999 121.472 120.570 -0.161 0.000 2.202 303 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 303 I C 2.427 178.460 176.117 -0.139 0.000 1.091 303 I CA 1.192 62.331 61.300 -0.268 0.000 1.368 303 I CB -0.357 37.153 38.000 -0.816 0.000 1.058 303 I HN 0.033 nan 8.210 nan 0.000 0.410 304 A N 0.195 122.961 122.820 -0.091 0.000 1.930 304 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 304 A C 2.304 179.895 177.584 0.011 0.000 1.175 304 A CA 1.870 53.903 52.037 -0.006 0.000 0.627 304 A CB -0.625 18.387 19.000 0.020 0.000 0.815 304 A HN 0.526 nan 8.150 nan 0.000 0.443 305 E N -0.012 120.190 120.200 0.004 0.000 2.077 305 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 305 E C 2.050 178.679 176.600 0.049 0.000 0.989 305 E CA 1.465 57.874 56.400 0.015 0.000 0.800 305 E CB -0.112 29.586 29.700 -0.004 0.000 0.746 305 E HN 0.537 nan 8.360 nan 0.000 0.452 306 S N 0.781 116.541 115.700 0.100 0.000 2.355 306 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 306 S C 1.995 176.686 174.600 0.152 0.000 1.031 306 S CA 0.941 59.241 58.200 0.166 0.000 0.993 306 S CB -0.259 63.148 63.200 0.345 0.000 0.859 306 S HN 0.268 nan 8.310 nan 0.000 0.453 307 L N 1.011 122.332 121.223 0.163 0.000 2.042 307 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 307 L C 2.735 179.646 176.870 0.069 0.000 1.076 307 L CA 1.418 56.322 54.840 0.106 0.000 0.749 307 L CB -0.478 41.609 42.059 0.047 0.000 0.893 307 L HN 0.242 nan 8.230 nan 0.000 0.432 308 R N -0.496 120.037 120.500 0.054 0.000 2.092 308 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 308 R C 2.593 178.919 176.300 0.044 0.000 1.119 308 R CA 1.390 57.516 56.100 0.043 0.000 0.970 308 R CB -0.287 30.031 30.300 0.029 0.000 0.864 308 R HN 0.073 nan 8.270 nan 0.000 0.440 309 K N 0.932 121.357 120.400 0.041 0.000 2.062 309 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 309 K C 1.967 178.590 176.600 0.039 0.000 1.051 309 K CA 0.976 57.279 56.287 0.027 0.000 0.941 309 K CB -0.383 32.126 32.500 0.016 0.000 0.719 309 K HN 0.213 nan 8.250 nan 0.000 0.440 310 I N 0.590 121.195 120.570 0.058 0.000 2.226 310 I HA -0.161 4.008 4.170 -0.000 0.000 0.245 310 I C 2.685 178.939 176.117 0.229 0.000 1.100 310 I CA 1.498 62.858 61.300 0.101 0.000 1.374 310 I CB -0.437 37.591 38.000 0.046 0.000 1.057 310 I HN 0.364 nan 8.210 nan 0.000 0.413 311 A N 0.109 123.035 122.820 0.177 0.000 1.969 311 A HA -0.270 4.049 4.320 -0.000 0.000 0.218 311 A C 1.966 179.682 177.584 0.221 0.000 1.169 311 A CA 2.030 54.193 52.037 0.209 0.000 0.635 311 A CB -0.628 18.424 19.000 0.088 0.000 0.810 311 A HN 0.408 nan 8.150 nan 0.000 0.445 312 D N -0.601 119.870 120.400 0.119 0.000 2.309 312 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 312 D C 1.716 178.028 176.300 0.020 0.000 0.968 312 D CA 0.895 54.931 54.000 0.061 0.000 0.882 312 D CB 0.005 40.817 40.800 0.019 0.000 0.918 312 D HN 0.347 nan 8.370 nan 0.000 0.503 313 Q N -1.076 118.711 119.800 -0.023 0.000 2.451 313 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 313 Q C 0.635 176.361 176.000 -0.456 0.000 0.947 313 Q CA 0.351 55.995 55.803 -0.266 0.000 0.937 313 Q CB 0.103 28.578 28.738 -0.439 0.000 1.025 313 Q HN 0.379 nan 8.270 nan 0.000 0.511 314 F N 0.660 120.642 119.950 0.053 0.000 2.418 314 F HA 0.168 4.695 4.527 -0.001 0.000 0.185 314 F C 0.491 176.346 175.800 0.092 0.000 1.209 314 F CA -0.239 57.824 58.000 0.105 0.000 1.116 314 F CB -0.044 39.060 39.000 0.173 0.000 1.557 314 F HN -0.018 nan 8.300 nan 0.000 0.524 315 D N -2.210 118.387 120.400 0.328 0.000 2.752 315 D HA 0.195 4.835 4.640 -0.000 0.000 0.313 315 D C -0.343 176.037 176.300 0.133 0.000 1.225 315 D CA -0.487 53.628 54.000 0.192 0.000 0.976 315 D CB 0.177 41.103 40.800 0.211 0.000 1.443 315 D HN 0.007 nan 8.370 nan 0.000 0.515 316 D N -0.668 119.787 120.400 0.091 0.000 2.178 316 D HA -0.094 4.545 4.640 -0.000 0.000 0.201 316 D C 1.614 177.936 176.300 0.037 0.000 0.980 316 D CA 1.636 55.669 54.000 0.056 0.000 0.842 316 D CB -0.416 40.409 40.800 0.043 0.000 0.948 316 D HN 0.489 nan 8.370 nan 0.000 0.472 317 T N 1.016 115.592 114.554 0.038 0.000 2.788 317 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 317 T C 1.917 176.573 174.700 -0.074 0.000 1.044 317 T CA 0.501 62.592 62.100 -0.015 0.000 1.139 317 T CB 0.156 69.014 68.868 -0.017 0.000 0.867 317 T HN 0.138 nan 8.240 nan 0.000 0.454 318 I N 0.920 121.443 120.570 -0.079 0.000 2.584 318 I HA 0.063 4.233 4.170 -0.000 0.000 0.255 318 I C 2.421 178.517 176.117 -0.034 0.000 1.145 318 I CA 0.836 62.057 61.300 -0.132 0.000 1.462 318 I CB -0.879 37.008 38.000 -0.188 0.000 1.102 318 I HN 0.204 nan 8.210 nan 0.000 0.433 319 R N 1.129 121.641 120.500 0.021 0.000 2.105 319 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 319 R C 2.376 178.681 176.300 0.008 0.000 1.135 319 R CA 1.566 57.681 56.100 0.027 0.000 0.967 319 R CB -0.293 30.030 30.300 0.038 0.000 0.861 319 R HN 0.335 nan 8.270 nan 0.000 0.442 320 A N 1.435 124.253 122.820 -0.003 0.000 1.897 320 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 320 A C 1.697 179.272 177.584 -0.015 0.000 1.181 320 A CA 1.259 53.292 52.037 -0.007 0.000 0.620 320 A CB -0.327 18.667 19.000 -0.011 0.000 0.821 320 A HN 0.227 nan 8.150 nan 0.000 0.443 321 N N 0.749 119.428 118.700 -0.036 0.000 2.166 321 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 321 N C 1.851 177.350 175.510 -0.018 0.000 1.019 321 N CA 1.525 54.549 53.050 -0.043 0.000 0.856 321 N CB -0.609 37.823 38.487 -0.093 0.000 0.993 321 N HN 0.461 nan 8.380 nan 0.000 0.426 322 A N 1.533 124.346 122.820 -0.012 0.000 1.908 322 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 322 A C 2.075 179.675 177.584 0.027 0.000 1.181 322 A CA 1.287 53.331 52.037 0.013 0.000 0.627 322 A CB -0.267 18.746 19.000 0.022 0.000 0.818 322 A HN 0.119 nan 8.150 nan 0.000 0.445 323 E N -0.071 120.140 120.200 0.017 0.000 2.072 323 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 323 E C 2.384 178.995 176.600 0.018 0.000 0.985 323 E CA 1.186 57.597 56.400 0.018 0.000 0.801 323 E CB -0.732 28.974 29.700 0.009 0.000 0.750 323 E HN 0.559 nan 8.360 nan 0.000 0.452 324 A N 1.090 123.917 122.820 0.011 0.000 1.908 324 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 324 A C 2.627 180.232 177.584 0.035 0.000 1.181 324 A CA 1.747 53.790 52.037 0.010 0.000 0.627 324 A CB -0.757 18.242 19.000 -0.001 0.000 0.818 324 A HN 0.145 nan 8.150 nan 0.000 0.445 325 V N 0.162 120.115 119.914 0.065 0.000 2.307 325 V HA -0.265 3.854 4.120 -0.000 0.000 0.245 325 V C 2.426 178.627 176.094 0.179 0.000 1.045 325 V CA 1.980 64.368 62.300 0.147 0.000 1.024 325 V CB -0.731 31.169 31.823 0.128 0.000 0.651 325 V HN 0.576 nan 8.190 nan 0.000 0.449 326 I N 0.647 121.288 120.570 0.119 0.000 2.151 326 I HA -0.299 3.870 4.170 -0.000 0.000 0.243 326 I C 2.664 178.789 176.117 0.013 0.000 1.080 326 I CA 1.735 63.088 61.300 0.089 0.000 1.339 326 I CB -0.605 37.442 38.000 0.079 0.000 1.039 326 I HN 0.304 nan 8.210 nan 0.000 0.409 327 A N 0.454 123.278 122.820 0.008 0.000 1.933 327 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 327 A C 2.454 180.002 177.584 -0.059 0.000 1.175 327 A CA 1.577 53.600 52.037 -0.024 0.000 0.628 327 A CB -0.627 18.361 19.000 -0.019 0.000 0.814 327 A HN 0.347 nan 8.150 nan 0.000 0.444 328 R N -1.806 118.658 120.500 -0.060 0.000 2.096 328 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 328 R C 1.200 177.304 176.300 -0.326 0.000 1.127 328 R CA 1.766 57.761 56.100 -0.175 0.000 0.968 328 R CB -0.275 29.915 30.300 -0.184 0.000 0.861 328 R HN 0.629 nan 8.270 nan 0.000 0.440 329 Y N -0.035 120.090 120.300 -0.293 0.000 2.466 329 Y HA 0.084 4.634 4.550 -0.000 0.000 0.272 329 Y C 2.048 177.717 175.900 -0.386 0.000 1.169 329 Y CA -0.029 57.804 58.100 -0.445 0.000 1.285 329 Y CB 0.309 38.150 38.460 -1.033 0.000 1.078 329 Y HN 0.099 nan 8.280 nan 0.000 0.523 330 E N 0.611 120.725 120.200 -0.143 0.000 2.110 330 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 330 E C 2.272 178.837 176.600 -0.058 0.000 0.988 330 E CA 1.192 57.536 56.400 -0.092 0.000 0.804 330 E CB -0.178 29.486 29.700 -0.061 0.000 0.745 330 E HN 0.567 nan 8.360 nan 0.000 0.458 331 G N 0.955 109.715 108.800 -0.068 0.000 2.402 331 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 331 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 331 G C 1.524 176.413 174.900 -0.018 0.000 1.162 331 G CA 0.830 45.904 45.100 -0.043 0.000 0.777 331 G HN 0.371 nan 8.290 nan 0.000 0.539 332 Q N -0.709 119.077 119.800 -0.024 0.000 2.084 332 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 332 Q C 2.497 178.554 176.000 0.094 0.000 0.978 332 Q CA 1.181 57.006 55.803 0.037 0.000 0.844 332 Q CB -0.175 28.593 28.738 0.049 0.000 0.898 332 Q HN 0.290 nan 8.270 nan 0.000 0.426 333 M N 0.280 119.927 119.600 0.079 0.000 2.086 333 M HA -0.105 4.374 4.480 -0.000 0.000 0.261 333 M C 2.328 178.713 176.300 0.141 0.000 1.067 333 M CA 1.648 57.037 55.300 0.150 0.000 1.116 333 M CB -1.415 31.223 32.600 0.063 0.000 1.348 333 M HN 0.408 nan 8.290 nan 0.000 0.407 334 A N -0.007 122.855 122.820 0.070 0.000 1.940 334 A HA -0.012 4.307 4.320 -0.000 0.000 0.219 334 A C 2.383 180.004 177.584 0.062 0.000 1.176 334 A CA 2.118 54.190 52.037 0.058 0.000 0.631 334 A CB -0.831 18.183 19.000 0.023 0.000 0.814 334 A HN 0.497 nan 8.150 nan 0.000 0.446 335 A N -0.471 122.384 122.820 0.058 0.000 1.968 335 A HA 0.079 4.398 4.320 -0.000 0.000 0.217 335 A C 2.041 179.663 177.584 0.063 0.000 1.169 335 A CA 1.226 53.287 52.037 0.039 0.000 0.638 335 A CB -0.473 18.544 19.000 0.029 0.000 0.812 335 A HN 0.477 nan 8.150 nan 0.000 0.446 336 I N 0.017 120.670 120.570 0.138 0.000 2.286 336 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 336 I C 2.006 178.247 176.117 0.207 0.000 1.104 336 I CA 0.702 62.126 61.300 0.207 0.000 1.397 336 I CB -0.152 37.988 38.000 0.233 0.000 1.072 336 I HN 0.217 nan 8.210 nan 0.000 0.417 337 I N 1.005 121.698 120.570 0.205 0.000 2.315 337 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 337 I C 2.792 178.958 176.117 0.082 0.000 1.117 337 I CA 1.522 62.926 61.300 0.174 0.000 1.404 337 I CB -1.539 36.558 38.000 0.161 0.000 1.071 337 I HN 0.168 nan 8.210 nan 0.000 0.419 338 A N 0.685 123.530 122.820 0.042 0.000 1.930 338 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 338 A C 2.465 180.007 177.584 -0.070 0.000 1.175 338 A CA 1.743 53.776 52.037 -0.007 0.000 0.627 338 A CB -0.411 18.581 19.000 -0.013 0.000 0.815 338 A HN 0.386 nan 8.150 nan 0.000 0.443 339 K N -2.112 118.203 120.400 -0.142 0.000 2.044 339 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 339 K C 1.543 177.874 176.600 -0.448 0.000 1.049 339 K CA 1.434 57.500 56.287 -0.368 0.000 0.945 339 K CB -0.204 31.942 32.500 -0.590 0.000 0.724 339 K HN 0.483 nan 8.250 nan 0.000 0.440 340 Y N -0.133 120.148 120.300 -0.032 0.000 2.524 340 Y HA 0.218 4.767 4.550 -0.000 0.000 0.270 340 Y C 2.210 178.089 175.900 -0.034 0.000 1.094 340 Y CA 0.128 58.196 58.100 -0.054 0.000 1.276 340 Y CB 0.052 38.441 38.460 -0.118 0.000 1.130 340 Y HN -0.021 nan 8.280 nan 0.000 0.536 341 R N 0.670 121.243 120.500 0.123 0.000 2.091 341 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 341 R C -0.936 175.398 176.300 0.056 0.000 1.136 341 R CA 1.788 57.944 56.100 0.094 0.000 0.959 341 R CB -1.153 29.203 30.300 0.093 0.000 0.856 341 R HN 0.200 nan 8.270 nan 0.000 0.437 342 P HA -0.118 nan 4.420 nan 0.000 0.220 342 P C 0.373 177.684 177.300 0.018 0.000 1.148 342 P CA 1.421 64.530 63.100 0.015 0.000 0.803 342 P CB -0.041 31.655 31.700 -0.006 0.000 0.782 343 R N -1.297 119.221 120.500 0.029 0.000 2.275 343 R HA 0.181 4.521 4.340 -0.000 0.000 0.199 343 R C 1.643 177.965 176.300 0.037 0.000 0.989 343 R CA 0.641 56.763 56.100 0.037 0.000 1.016 343 R CB -0.201 30.137 30.300 0.063 0.000 0.918 343 R HN 0.271 nan 8.270 nan 0.000 0.473 344 L N 0.079 121.325 121.223 0.038 0.000 2.840 344 L HA 0.126 4.466 4.340 -0.000 0.000 0.249 344 L C -0.060 176.825 176.870 0.025 0.000 1.119 344 L CA -0.318 54.536 54.840 0.024 0.000 0.930 344 L CB 0.387 42.461 42.059 0.023 0.000 1.295 344 L HN 0.054 nan 8.230 nan 0.000 0.534 345 E N 0.565 120.784 120.200 0.031 0.000 2.392 345 E HA 0.403 4.753 4.350 -0.000 0.000 0.264 345 E C 1.052 177.660 176.600 0.013 0.000 1.024 345 E CA 0.550 56.968 56.400 0.030 0.000 0.903 345 E CB 0.625 30.345 29.700 0.033 0.000 0.963 345 E HN 0.237 nan 8.360 nan 0.000 0.432 346 G N 1.790 110.595 108.800 0.008 0.000 2.279 346 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 346 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 346 G C 0.276 175.165 174.900 -0.018 0.000 1.015 346 G CA -0.049 45.049 45.100 -0.005 0.000 0.621 346 G HN 0.538 nan 8.290 nan 0.000 0.506 347 R N 1.370 121.857 120.500 -0.021 0.000 2.543 347 R HA 0.602 4.942 4.340 -0.000 0.000 0.277 347 R C 0.276 176.536 176.300 -0.067 0.000 1.074 347 R CA -0.021 56.051 56.100 -0.045 0.000 1.076 347 R CB 0.594 30.866 30.300 -0.048 0.000 0.993 347 R HN 0.184 nan 8.270 nan 0.000 0.459 348 K N 1.351 121.696 120.400 -0.090 0.000 2.159 348 K HA 0.549 4.869 4.320 -0.000 0.000 0.266 348 K C -0.600 175.901 176.600 -0.165 0.000 0.975 348 K CA -0.735 55.484 56.287 -0.113 0.000 0.865 348 K CB 1.864 34.306 32.500 -0.097 0.000 1.087 348 K HN 0.378 nan 8.250 nan 0.000 0.446 349 V N 2.741 122.528 119.914 -0.212 0.000 2.680 349 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 349 V C -0.471 175.471 176.094 -0.252 0.000 1.052 349 V CA -1.022 61.100 62.300 -0.297 0.000 0.908 349 V CB 1.773 33.280 31.823 -0.527 0.000 1.001 349 V HN 0.755 nan 8.190 nan 0.000 0.431 350 L N 5.185 126.268 121.223 -0.234 0.000 2.313 350 L HA 0.708 5.048 4.340 -0.000 0.000 0.283 350 L C -1.297 175.474 176.870 -0.165 0.000 1.013 350 L CA -0.294 54.453 54.840 -0.155 0.000 0.816 350 L CB 1.245 43.233 42.059 -0.119 0.000 1.236 350 L HN 0.568 nan 8.230 nan 0.000 0.419 351 L N 5.337 126.492 121.223 -0.113 0.000 2.365 351 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 351 L C -1.576 175.288 176.870 -0.011 0.000 1.000 351 L CA -0.784 53.980 54.840 -0.127 0.000 0.819 351 L CB 1.940 43.870 42.059 -0.216 0.000 1.284 351 L HN 0.543 nan 8.230 nan 0.000 0.418 352 Y N 3.916 124.144 120.300 -0.120 0.000 2.301 352 Y HA 0.617 5.167 4.550 -0.001 0.000 0.325 352 Y C -1.030 174.836 175.900 -0.057 0.000 1.103 352 Y CA -0.692 57.363 58.100 -0.075 0.000 1.182 352 Y CB 1.345 39.910 38.460 0.175 0.000 1.139 352 Y HN 0.586 nan 8.280 nan 0.000 0.443 353 M N 2.126 121.311 119.600 -0.691 0.000 3.321 353 M HA 0.645 5.125 4.480 -0.000 0.000 0.314 353 M C 1.133 177.055 176.300 -0.631 0.000 1.413 353 M CA 0.117 55.082 55.300 -0.558 0.000 0.768 353 M CB 0.212 32.458 32.600 -0.589 0.000 1.997 353 M HN 0.455 nan 8.290 nan 0.000 0.433 354 G N -0.869 107.630 108.800 -0.502 0.000 2.658 354 G HA2 0.370 4.329 3.960 -0.000 0.000 0.217 354 G HA3 0.370 4.329 3.960 -0.000 0.000 0.217 354 G C 0.802 175.021 174.900 -1.135 0.000 1.319 354 G CA 0.613 45.249 45.100 -0.772 0.000 0.885 354 G HN 0.817 nan 8.290 nan 0.000 0.553 355 G N -1.410 107.040 108.800 -0.583 0.000 3.738 355 G HA2 0.378 4.337 3.960 -0.000 0.000 0.241 355 G HA3 0.378 4.337 3.960 -0.000 0.000 0.241 355 G C 0.607 175.463 174.900 -0.073 0.000 1.068 355 G CA 0.734 45.629 45.100 -0.343 0.000 0.899 355 G HN 0.465 nan 8.290 nan 0.000 0.519 356 L N -1.210 120.013 121.223 0.000 0.000 2.567 356 L HA 0.502 4.841 4.340 -0.000 0.000 0.228 356 L C 2.128 178.964 176.870 -0.057 0.000 1.046 356 L CA 0.536 55.348 54.840 -0.046 0.000 1.013 356 L CB -0.291 41.678 42.059 -0.150 0.000 1.944 356 L HN -0.062 nan 8.230 nan 0.000 0.510 357 R N 0.487 120.930 120.500 -0.096 0.000 2.127 357 R HA -0.084 4.255 4.340 -0.000 0.000 0.238 357 R C -0.886 175.282 176.300 -0.219 0.000 1.134 357 R CA 1.850 57.884 56.100 -0.110 0.000 0.975 357 R CB -1.252 28.994 30.300 -0.090 0.000 0.865 357 R HN 0.366 nan 8.270 nan 0.000 0.447 358 P HA -0.198 nan 4.420 nan 0.000 0.219 358 P C 0.679 177.747 177.300 -0.387 0.000 1.146 358 P CA 1.480 64.254 63.100 -0.542 0.000 0.808 358 P CB 0.019 31.039 31.700 -1.132 0.000 0.779 359 R N -2.737 117.620 120.500 -0.239 0.000 2.146 359 R HA 0.075 4.415 4.340 -0.000 0.000 0.206 359 R C 1.871 178.162 176.300 -0.015 0.000 1.049 359 R CA 0.572 56.619 56.100 -0.087 0.000 1.029 359 R CB -1.285 29.027 30.300 0.020 0.000 0.949 359 R HN 0.121 nan 8.270 nan 0.000 0.471 360 H N 1.343 120.322 119.070 -0.152 0.000 2.456 360 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 360 H C 1.851 177.023 175.328 -0.260 0.000 1.079 360 H CA 1.693 57.668 56.048 -0.123 0.000 1.322 360 H CB 0.318 30.068 29.762 -0.020 0.000 1.388 360 H HN 0.219 nan 8.280 nan 0.000 0.538 361 V N -2.063 117.638 119.914 -0.354 0.000 3.623 361 V HA 0.060 4.180 4.120 -0.000 0.000 0.271 361 V C 1.990 178.008 176.094 -0.128 0.000 1.248 361 V CA 0.480 62.466 62.300 -0.524 0.000 1.156 361 V CB -0.601 30.892 31.823 -0.550 0.000 0.870 361 V HN 0.260 nan 8.190 nan 0.000 0.453 362 I N 2.219 122.758 120.570 -0.052 0.000 2.286 362 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 362 I C 2.671 178.807 176.117 0.032 0.000 1.115 362 I CA 1.834 63.158 61.300 0.040 0.000 1.392 362 I CB -0.735 37.251 38.000 -0.023 0.000 1.065 362 I HN 0.465 nan 8.210 nan 0.000 0.418 363 G N 0.300 109.072 108.800 -0.048 0.000 2.422 363 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.218 363 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.218 363 G C 1.848 176.720 174.900 -0.047 0.000 1.140 363 G CA 0.743 45.814 45.100 -0.049 0.000 0.775 363 G HN 0.485 nan 8.290 nan 0.000 0.545 364 A N 0.157 122.911 122.820 -0.111 0.000 1.898 364 A HA 0.056 4.375 4.320 -0.000 0.000 0.216 364 A C 2.188 179.820 177.584 0.079 0.000 1.181 364 A CA 1.315 53.273 52.037 -0.131 0.000 0.620 364 A CB -0.584 18.098 19.000 -0.531 0.000 0.819 364 A HN 0.365 nan 8.150 nan 0.000 0.442 365 Y N 0.408 120.785 120.300 0.128 0.000 2.224 365 Y HA -0.137 4.412 4.550 -0.000 0.000 0.289 365 Y C 2.870 178.834 175.900 0.107 0.000 1.146 365 Y CA 1.512 59.721 58.100 0.180 0.000 1.182 365 Y CB -0.506 38.005 38.460 0.085 0.000 0.983 365 Y HN 0.316 nan 8.280 nan 0.000 0.524 366 E N -0.449 119.872 120.200 0.202 0.000 2.208 366 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 366 E C 1.512 178.173 176.600 0.101 0.000 0.988 366 E CA 1.060 57.529 56.400 0.115 0.000 0.828 366 E CB -0.366 29.368 29.700 0.057 0.000 0.763 366 E HN 0.545 nan 8.360 nan 0.000 0.478 367 D N 0.077 120.541 120.400 0.106 0.000 2.219 367 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 367 D C 1.503 177.928 176.300 0.208 0.000 0.970 367 D CA 0.745 54.812 54.000 0.113 0.000 0.851 367 D CB -0.005 40.808 40.800 0.020 0.000 0.943 367 D HN 0.313 nan 8.370 nan 0.000 0.488 368 L N -0.341 121.029 121.223 0.245 0.000 2.653 368 L HA 0.227 4.567 4.340 -0.000 0.000 0.232 368 L C 1.302 178.253 176.870 0.135 0.000 1.169 368 L CA 0.020 54.980 54.840 0.200 0.000 0.951 368 L CB 0.007 42.168 42.059 0.170 0.000 1.181 368 L HN 0.043 nan 8.230 nan 0.000 0.460 369 G N 0.143 109.014 108.800 0.117 0.000 2.155 369 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 369 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 369 G C 0.299 175.238 174.900 0.065 0.000 0.983 369 G CA 0.163 45.309 45.100 0.077 0.000 0.676 369 G HN 0.305 nan 8.290 nan 0.000 0.528 370 M N 0.428 120.085 119.600 0.095 0.000 2.342 370 M HA 0.635 5.115 4.480 -0.000 0.000 0.332 370 M C 0.431 176.749 176.300 0.031 0.000 1.166 370 M CA 0.403 55.743 55.300 0.067 0.000 1.086 370 M CB 1.259 33.938 32.600 0.130 0.000 1.541 370 M HN 0.434 nan 8.290 nan 0.000 0.462 371 E N 1.910 122.094 120.200 -0.026 0.000 2.222 371 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 371 E C -1.339 175.203 176.600 -0.098 0.000 0.884 371 E CA -0.858 55.516 56.400 -0.044 0.000 0.764 371 E CB 1.658 31.336 29.700 -0.036 0.000 1.169 371 E HN 0.532 nan 8.360 nan 0.000 0.413 372 I N 2.562 123.072 120.570 -0.101 0.000 2.337 372 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 372 I C 1.338 177.395 176.117 -0.100 0.000 1.046 372 I CA -0.715 60.502 61.300 -0.138 0.000 1.324 372 I CB 0.988 38.908 38.000 -0.134 0.000 1.409 372 I HN 0.752 nan 8.210 nan 0.000 0.494 373 I N 3.220 123.728 120.570 -0.103 0.000 3.956 373 I HA 0.700 4.870 4.170 -0.000 0.000 0.333 373 I C 0.554 176.633 176.117 -0.064 0.000 1.302 373 I CA -0.006 61.247 61.300 -0.078 0.000 1.122 373 I CB 0.151 38.102 38.000 -0.081 0.000 1.013 373 I HN 0.476 nan 8.210 nan 0.000 0.405 374 A N 1.274 124.065 122.820 -0.048 0.000 2.573 374 A HA 0.828 5.148 4.320 -0.000 0.000 0.299 374 A C -1.269 176.338 177.584 0.037 0.000 1.060 374 A CA -0.016 52.040 52.037 0.031 0.000 0.736 374 A CB 0.836 19.868 19.000 0.053 0.000 1.280 374 A HN 0.471 nan 8.150 nan 0.000 0.401 375 A N 0.958 123.782 122.820 0.006 0.000 2.381 375 A HA 0.944 5.263 4.320 -0.000 0.000 0.299 375 A C -0.011 177.242 177.584 -0.551 0.000 1.049 375 A CA 0.083 51.993 52.037 -0.212 0.000 0.715 375 A CB 1.438 20.291 19.000 -0.244 0.000 1.222 375 A HN 2.371 nan 8.150 nan 0.000 0.428 376 G N 0.122 108.434 108.800 -0.814 0.000 2.680 376 G HA2 0.663 4.623 3.960 -0.000 0.000 0.290 376 G HA3 0.663 4.623 3.960 -0.000 0.000 0.290 376 G C -1.707 172.759 174.900 -0.724 0.000 1.355 376 G CA -0.505 43.954 45.100 -1.068 0.000 0.903 376 G HN 0.527 nan 8.290 nan 0.000 0.474 377 Y N -0.775 119.313 120.300 -0.353 0.000 2.570 377 Y HA 0.410 4.960 4.550 -0.001 0.000 0.345 377 Y C 1.381 177.100 175.900 -0.302 0.000 1.014 377 Y CA -0.787 57.020 58.100 -0.489 0.000 1.063 377 Y CB 2.512 40.709 38.460 -0.438 0.000 1.272 377 Y HN 0.646 nan 8.280 nan 0.000 0.477 378 E N 1.059 121.073 120.200 -0.310 0.000 2.033 378 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 378 E C 0.143 176.864 176.600 0.201 0.000 0.979 378 E CA 1.519 57.927 56.400 0.013 0.000 0.802 378 E CB 0.048 29.776 29.700 0.047 0.000 0.763 378 E HN 0.658 nan 8.360 nan 0.000 0.449 379 F N -2.037 118.024 119.950 0.185 0.000 2.859 379 F HA 0.573 5.100 4.527 -0.001 0.000 0.324 379 F C 0.056 175.978 175.800 0.204 0.000 1.158 379 F CA -0.979 57.135 58.000 0.189 0.000 1.147 379 F CB -0.304 38.777 39.000 0.136 0.000 1.137 379 F HN -0.198 nan 8.300 nan 0.000 0.516 380 A N 1.115 123.940 122.820 0.009 0.000 2.386 380 A HA 0.415 4.734 4.320 -0.000 0.000 0.246 380 A C -0.147 177.621 177.584 0.308 0.000 1.089 380 A CA -0.015 51.951 52.037 -0.118 0.000 0.790 380 A CB -0.023 18.326 19.000 -1.086 0.000 1.042 380 A HN 0.670 nan 8.150 nan 0.000 0.497 381 H N -0.262 118.826 119.070 0.030 0.000 2.615 381 H HA 0.184 4.740 4.556 -0.000 0.000 0.346 381 H C 0.445 175.876 175.328 0.172 0.000 1.200 381 H CA -0.987 55.138 56.048 0.129 0.000 1.264 381 H CB 0.950 30.781 29.762 0.114 0.000 1.699 381 H HN 0.747 nan 8.280 nan 0.000 0.567 382 N N 0.853 119.722 118.700 0.282 0.000 2.192 382 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 382 N C 1.203 176.815 175.510 0.169 0.000 1.013 382 N CA 1.592 54.771 53.050 0.216 0.000 0.863 382 N CB -0.279 38.263 38.487 0.091 0.000 0.990 382 N HN 0.634 nan 8.380 nan 0.000 0.430 383 D N -0.147 120.338 120.400 0.142 0.000 2.264 383 D HA -0.131 4.508 4.640 -0.000 0.000 0.208 383 D C 0.862 177.134 176.300 -0.047 0.000 0.966 383 D CA 1.002 55.034 54.000 0.054 0.000 0.864 383 D CB -0.374 40.480 40.800 0.089 0.000 0.933 383 D HN 0.252 nan 8.370 nan 0.000 0.499 384 D N -0.291 120.061 120.400 -0.080 0.000 2.123 384 D HA -0.121 4.518 4.640 -0.000 0.000 0.200 384 D C 1.797 177.916 176.300 -0.302 0.000 0.976 384 D CA 0.780 54.595 54.000 -0.308 0.000 0.831 384 D CB -0.336 40.057 40.800 -0.678 0.000 0.974 384 D HN 0.325 nan 8.370 nan 0.000 0.469 385 Y N 1.861 122.081 120.300 -0.134 0.000 2.274 385 Y HA -0.144 4.405 4.550 -0.000 0.000 0.290 385 Y C 2.176 178.068 175.900 -0.013 0.000 1.145 385 Y CA 0.803 58.890 58.100 -0.020 0.000 1.203 385 Y CB -0.154 38.307 38.460 0.003 0.000 0.984 385 Y HN -0.122 nan 8.280 nan 0.000 0.533 386 D N 0.053 120.509 120.400 0.095 0.000 2.104 386 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 386 D C 1.994 178.284 176.300 -0.016 0.000 0.994 386 D CA 1.325 55.343 54.000 0.030 0.000 0.830 386 D CB -0.334 40.466 40.800 -0.000 0.000 0.959 386 D HN 0.300 nan 8.370 nan 0.000 0.452 387 R N -0.158 120.302 120.500 -0.067 0.000 2.280 387 R HA 0.019 4.359 4.340 -0.000 0.000 0.207 387 R C 1.879 178.157 176.300 -0.037 0.000 1.043 387 R CA 0.820 56.869 56.100 -0.084 0.000 1.006 387 R CB 0.003 30.207 30.300 -0.159 0.000 0.885 387 R HN 0.129 nan 8.270 nan 0.000 0.467 388 T N 0.843 115.394 114.554 -0.004 0.000 3.014 388 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 388 T C 1.750 176.458 174.700 0.013 0.000 1.078 388 T CA 0.436 62.547 62.100 0.017 0.000 1.135 388 T CB 0.078 68.981 68.868 0.058 0.000 0.895 388 T HN 0.126 nan 8.240 nan 0.000 0.480 389 L N 1.021 122.258 121.223 0.023 0.000 2.081 389 L HA -0.083 4.256 4.340 -0.000 0.000 0.212 389 L C -0.468 176.401 176.870 -0.001 0.000 1.080 389 L CA 1.389 56.240 54.840 0.019 0.000 0.754 389 L CB -1.749 40.324 42.059 0.023 0.000 0.893 389 L HN 0.208 nan 8.230 nan 0.000 0.433 390 P HA -0.101 nan 4.420 nan 0.000 0.221 390 P C 0.575 177.863 177.300 -0.021 0.000 1.150 390 P CA 1.183 64.272 63.100 -0.019 0.000 0.800 390 P CB 0.029 31.712 31.700 -0.028 0.000 0.787 391 D N -1.265 119.122 120.400 -0.022 0.000 2.340 391 D HA 0.140 4.779 4.640 -0.000 0.000 0.217 391 D C 0.347 176.632 176.300 -0.025 0.000 1.081 391 D CA 0.238 54.222 54.000 -0.027 0.000 0.842 391 D CB 0.082 40.861 40.800 -0.036 0.000 0.934 391 D HN 0.202 nan 8.370 nan 0.000 0.511 392 L N 0.972 122.183 121.223 -0.019 0.000 2.307 392 L HA 0.303 4.643 4.340 -0.000 0.000 0.284 392 L C 0.616 177.476 176.870 -0.016 0.000 1.023 392 L CA -1.034 53.795 54.840 -0.020 0.000 0.810 392 L CB 1.375 43.428 42.059 -0.010 0.000 1.231 392 L HN -0.403 nan 8.230 nan 0.000 0.423 393 K N 1.808 122.196 120.400 -0.020 0.000 2.276 393 K HA 0.053 4.373 4.320 -0.000 0.000 0.259 393 K C -0.012 176.579 176.600 -0.015 0.000 1.001 393 K CA -0.136 56.140 56.287 -0.017 0.000 0.927 393 K CB 0.508 32.996 32.500 -0.019 0.000 0.969 393 K HN 0.528 nan 8.250 nan 0.000 0.490 394 E N -0.132 120.060 120.200 -0.013 0.000 2.568 394 E HA -0.005 4.345 4.350 -0.000 0.000 0.262 394 E C 0.605 177.197 176.600 -0.014 0.000 0.961 394 E CA 1.195 57.588 56.400 -0.011 0.000 0.945 394 E CB -0.016 29.678 29.700 -0.011 0.000 0.924 394 E HN 0.685 nan 8.360 nan 0.000 0.467 395 G N 3.235 112.028 108.800 -0.012 0.000 2.155 395 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 395 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 395 G C 0.283 175.170 174.900 -0.023 0.000 0.983 395 G CA 0.425 45.515 45.100 -0.016 0.000 0.676 395 G HN 0.617 nan 8.290 nan 0.000 0.528 396 T N 0.914 115.456 114.554 -0.019 0.000 2.888 396 T HA 0.383 4.732 4.350 -0.000 0.000 0.301 396 T C 0.566 175.257 174.700 -0.014 0.000 1.001 396 T CA -0.005 62.081 62.100 -0.023 0.000 1.147 396 T CB 1.579 70.435 68.868 -0.020 0.000 0.931 396 T HN 0.646 nan 8.240 nan 0.000 0.541 397 L N 4.772 125.976 121.223 -0.031 0.000 2.410 397 L HA 0.470 4.809 4.340 -0.000 0.000 0.273 397 L C -0.727 176.204 176.870 0.102 0.000 1.144 397 L CA -0.225 54.600 54.840 -0.026 0.000 0.863 397 L CB 0.192 42.147 42.059 -0.174 0.000 1.140 397 L HN 0.508 nan 8.230 nan 0.000 0.463 398 L N 7.529 128.841 121.223 0.149 0.000 2.349 398 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 398 L C -1.027 176.037 176.870 0.323 0.000 0.996 398 L CA -0.265 54.693 54.840 0.197 0.000 0.825 398 L CB 1.159 43.319 42.059 0.169 0.000 1.243 398 L HN 0.606 nan 8.230 nan 0.000 0.412 399 F N 1.426 121.524 119.950 0.247 0.000 2.664 399 F HA 0.811 5.338 4.527 -0.001 0.000 0.317 399 F C -1.335 174.752 175.800 0.478 0.000 1.108 399 F CA -1.136 57.035 58.000 0.285 0.000 0.957 399 F CB 1.395 40.541 39.000 0.244 0.000 1.365 399 F HN 0.445 nan 8.300 nan 0.000 0.475 400 D N 0.251 121.006 120.400 0.592 0.000 2.780 400 D HA 0.296 4.936 4.640 -0.000 0.000 0.242 400 D C -1.175 175.443 176.300 0.530 0.000 1.135 400 D CA -0.030 54.302 54.000 0.554 0.000 0.859 400 D CB 1.611 42.654 40.800 0.404 0.000 1.530 400 D HN 0.867 nan 8.370 nan 0.000 0.493 401 D N 2.130 122.841 120.400 0.519 0.000 2.810 401 D HA -0.207 4.433 4.640 -0.000 0.000 0.224 401 D C -1.006 175.487 176.300 0.323 0.000 1.222 401 D CA 1.066 55.309 54.000 0.405 0.000 0.698 401 D CB -0.787 40.153 40.800 0.232 0.000 0.961 401 D HN 0.501 nan 8.370 nan 0.000 0.403 402 A N 1.185 124.250 122.820 0.409 0.000 2.340 402 A HA 0.586 4.906 4.320 -0.000 0.000 0.268 402 A C 0.874 178.523 177.584 0.108 0.000 1.100 402 A CA 0.117 52.270 52.037 0.192 0.000 0.803 402 A CB 0.717 19.767 19.000 0.083 0.000 1.043 402 A HN 0.690 nan 8.150 nan 0.000 0.488 403 S N 1.129 116.885 115.700 0.093 0.000 2.624 403 S HA 0.249 4.719 4.470 -0.000 0.000 0.263 403 S C 1.290 175.915 174.600 0.043 0.000 1.287 403 S CA 0.203 58.466 58.200 0.105 0.000 0.990 403 S CB 1.191 64.494 63.200 0.171 0.000 0.950 403 S HN 1.099 nan 8.310 nan 0.000 0.561 404 S N -0.041 115.693 115.700 0.056 0.000 2.382 404 S HA -0.173 4.296 4.470 -0.000 0.000 0.228 404 S C 1.584 176.178 174.600 -0.010 0.000 1.027 404 S CA 1.307 59.519 58.200 0.021 0.000 0.991 404 S CB -0.990 62.217 63.200 0.012 0.000 0.823 404 S HN 0.765 nan 8.310 nan 0.000 0.469 405 Y N 1.909 122.147 120.300 -0.103 0.000 2.128 405 Y HA -0.163 4.388 4.550 0.000 0.000 0.284 405 Y C 2.145 177.923 175.900 -0.202 0.000 1.154 405 Y CA 2.357 60.373 58.100 -0.141 0.000 1.149 405 Y CB -0.425 37.928 38.460 -0.178 0.000 0.976 405 Y HN 0.402 nan 8.280 nan 0.000 0.505 406 E N 0.278 120.449 120.200 -0.049 0.000 2.031 406 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 406 E C 2.255 178.367 176.600 -0.813 0.000 0.994 406 E CA 1.621 57.725 56.400 -0.492 0.000 0.800 406 E CB -0.379 29.013 29.700 -0.513 0.000 0.752 406 E HN 0.482 nan 8.360 nan 0.000 0.447 407 L N 1.079 122.043 121.223 -0.432 0.000 2.013 407 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 407 L C 2.410 179.286 176.870 0.010 0.000 1.073 407 L CA 1.552 56.291 54.840 -0.169 0.000 0.753 407 L CB -0.489 41.611 42.059 0.069 0.000 0.890 407 L HN 0.167 nan 8.230 nan 0.000 0.432 408 E N -0.010 120.197 120.200 0.011 0.000 2.058 408 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 408 E C 2.258 178.808 176.600 -0.084 0.000 0.997 408 E CA 1.371 57.800 56.400 0.049 0.000 0.801 408 E CB -0.278 29.342 29.700 -0.134 0.000 0.746 408 E HN 0.529 nan 8.360 nan 0.000 0.450 409 A N 0.765 123.400 122.820 -0.307 0.000 1.930 409 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 409 A C 1.860 179.409 177.584 -0.059 0.000 1.175 409 A CA 1.084 52.961 52.037 -0.267 0.000 0.627 409 A CB -0.607 18.148 19.000 -0.407 0.000 0.815 409 A HN 0.146 nan 8.150 nan 0.000 0.443 410 F N -0.052 119.812 119.950 -0.144 0.000 2.134 410 F HA -0.112 4.414 4.527 -0.000 0.000 0.299 410 F C 2.499 178.221 175.800 -0.129 0.000 1.097 410 F CA 0.801 58.703 58.000 -0.162 0.000 1.264 410 F CB -1.207 37.624 39.000 -0.281 0.000 1.001 410 F HN 0.033 nan 8.300 nan 0.000 0.479 411 V N 0.009 119.964 119.914 0.068 0.000 2.358 411 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 411 V C 2.335 178.432 176.094 0.005 0.000 1.047 411 V CA 1.645 63.931 62.300 -0.022 0.000 1.035 411 V CB -0.617 31.142 31.823 -0.107 0.000 0.658 411 V HN 0.255 nan 8.190 nan 0.000 0.452 412 K N 0.230 120.646 120.400 0.028 0.000 2.063 412 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 412 K C 2.266 178.868 176.600 0.004 0.000 1.048 412 K CA 1.643 57.938 56.287 0.014 0.000 0.928 412 K CB -0.373 32.123 32.500 -0.008 0.000 0.713 412 K HN 0.486 nan 8.250 nan 0.000 0.442 413 A N 0.942 123.769 122.820 0.012 0.000 1.898 413 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 413 A C 2.054 179.636 177.584 -0.003 0.000 1.183 413 A CA 0.951 52.995 52.037 0.012 0.000 0.622 413 A CB -0.394 18.627 19.000 0.035 0.000 0.824 413 A HN 0.132 nan 8.150 nan 0.000 0.444 414 L N -1.098 120.119 121.223 -0.010 0.000 2.240 414 L HA -0.072 4.267 4.340 -0.000 0.000 0.211 414 L C 0.531 177.373 176.870 -0.047 0.000 1.106 414 L CA 0.697 55.515 54.840 -0.038 0.000 0.793 414 L CB -0.195 41.830 42.059 -0.057 0.000 0.927 414 L HN 0.237 nan 8.230 nan 0.000 0.446 415 K N -0.920 119.452 120.400 -0.047 0.000 3.653 415 K HA -0.105 4.215 4.320 -0.000 0.000 0.275 415 K C -2.204 174.346 176.600 -0.082 0.000 0.962 415 K CA 0.278 56.531 56.287 -0.056 0.000 0.773 415 K CB -2.811 29.664 32.500 -0.041 0.000 1.463 415 K HN 0.403 nan 8.250 nan 0.000 0.450 416 P HA 0.178 nan 4.420 nan 0.000 0.270 416 P C 0.344 177.556 177.300 -0.147 0.000 1.223 416 P CA -0.094 62.925 63.100 -0.135 0.000 0.785 416 P CB 0.599 32.198 31.700 -0.169 0.000 0.923 417 D N -0.346 119.963 120.400 -0.152 0.000 2.305 417 D HA 0.081 4.720 4.640 -0.000 0.000 0.206 417 D C 0.461 176.626 176.300 -0.224 0.000 0.974 417 D CA 1.016 54.915 54.000 -0.168 0.000 0.871 417 D CB 0.274 40.994 40.800 -0.133 0.000 0.947 417 D HN 0.149 nan 8.370 nan 0.000 0.516 418 L N 0.294 121.385 121.223 -0.221 0.000 2.472 418 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 418 L C -1.803 174.908 176.870 -0.264 0.000 0.963 418 L CA -0.612 54.083 54.840 -0.242 0.000 0.829 418 L CB 2.536 44.469 42.059 -0.211 0.000 1.348 418 L HN -0.271 nan 8.230 nan 0.000 0.408 419 I N 2.826 123.226 120.570 -0.283 0.000 2.509 419 I HA 0.690 4.860 4.170 -0.000 0.000 0.293 419 I C 0.186 175.990 176.117 -0.522 0.000 1.020 419 I CA -0.555 60.532 61.300 -0.356 0.000 1.088 419 I CB 2.149 39.948 38.000 -0.336 0.000 1.267 419 I HN 0.761 nan 8.210 nan 0.000 0.430 420 G N 3.072 111.625 108.800 -0.412 0.000 2.487 420 G HA2 0.637 4.597 3.960 -0.000 0.000 0.314 420 G HA3 0.637 4.597 3.960 -0.000 0.000 0.314 420 G C -0.876 173.848 174.900 -0.294 0.000 1.267 420 G CA -0.154 44.711 45.100 -0.391 0.000 0.937 420 G HN 0.566 nan 8.290 nan 0.000 0.481 421 S N 0.478 115.983 115.700 -0.324 0.000 2.815 421 S HA 0.819 5.288 4.470 -0.000 0.000 0.296 421 S C 0.243 175.130 174.600 0.478 0.000 1.224 421 S CA 0.138 58.446 58.200 0.180 0.000 0.938 421 S CB 0.667 64.111 63.200 0.407 0.000 1.285 421 S HN 1.178 nan 8.310 nan 0.000 0.549 422 G N 0.621 109.773 108.800 0.586 0.000 2.521 422 G HA2 0.520 4.480 3.960 -0.000 0.000 0.323 422 G HA3 0.520 4.480 3.960 -0.000 0.000 0.323 422 G C 0.673 175.724 174.900 0.253 0.000 1.211 422 G CA -0.361 44.935 45.100 0.326 0.000 0.979 422 G HN 0.644 nan 8.290 nan 0.000 0.490 423 I N -0.417 120.196 120.570 0.072 0.000 2.248 423 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 423 I C 2.472 178.611 176.117 0.037 0.000 1.107 423 I CA 1.643 62.972 61.300 0.049 0.000 1.373 423 I CB -0.058 37.992 38.000 0.084 0.000 1.055 423 I HN 0.535 nan 8.210 nan 0.000 0.418 424 K N -0.043 120.393 120.400 0.060 0.000 2.283 424 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 424 K C 1.578 178.202 176.600 0.040 0.000 1.048 424 K CA 1.217 57.542 56.287 0.064 0.000 0.948 424 K CB -0.030 32.516 32.500 0.076 0.000 0.742 424 K HN 0.354 nan 8.250 nan 0.000 0.458 425 E N 0.734 120.982 120.200 0.081 0.000 2.307 425 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 425 E C 1.531 177.939 176.600 -0.320 0.000 0.975 425 E CA 0.450 56.889 56.400 0.066 0.000 0.878 425 E CB 0.083 30.106 29.700 0.539 0.000 0.845 425 E HN 0.152 nan 8.360 nan 0.000 0.488 426 K N 0.342 120.283 120.400 -0.765 0.000 2.015 426 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 426 K C 1.385 177.397 176.600 -0.980 0.000 1.052 426 K CA 1.661 56.911 56.287 -1.728 0.000 0.937 426 K CB -0.281 31.419 32.500 -1.333 0.000 0.719 426 K HN 0.137 nan 8.250 nan 0.000 0.446 427 Y N 0.466 120.573 120.300 -0.322 0.000 2.439 427 Y HA -0.032 4.517 4.550 -0.001 0.000 0.292 427 Y C 1.943 177.732 175.900 -0.185 0.000 1.130 427 Y CA 0.639 58.635 58.100 -0.175 0.000 1.254 427 Y CB -0.166 38.232 38.460 -0.104 0.000 1.000 427 Y HN 0.070 nan 8.280 nan 0.000 0.554 428 I N -1.436 119.009 120.570 -0.209 0.000 2.202 428 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 428 I C 1.648 177.568 176.117 -0.328 0.000 1.091 428 I CA 1.369 62.468 61.300 -0.336 0.000 1.368 428 I CB -0.429 37.191 38.000 -0.633 0.000 1.058 428 I HN 0.024 nan 8.210 nan 0.000 0.410 429 F N 0.747 120.669 119.950 -0.047 0.000 2.325 429 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 429 F C 2.573 178.427 175.800 0.090 0.000 1.090 429 F CA 0.948 58.968 58.000 0.034 0.000 1.392 429 F CB -0.858 38.223 39.000 0.135 0.000 1.053 429 F HN 0.089 nan 8.300 nan 0.000 0.521 430 Q N 0.314 120.253 119.800 0.231 0.000 2.124 430 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 430 Q C 2.013 178.199 176.000 0.310 0.000 0.977 430 Q CA 1.315 57.351 55.803 0.388 0.000 0.850 430 Q CB -0.237 28.701 28.738 0.334 0.000 0.901 430 Q HN 0.418 nan 8.270 nan 0.000 0.429 431 K N 0.211 120.713 120.400 0.170 0.000 2.211 431 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 431 K C 1.860 178.537 176.600 0.128 0.000 1.050 431 K CA 0.982 57.341 56.287 0.120 0.000 0.945 431 K CB 0.015 32.547 32.500 0.053 0.000 0.732 431 K HN 0.238 nan 8.250 nan 0.000 0.451 432 M N -0.557 119.130 119.600 0.145 0.000 2.557 432 M HA 0.011 4.491 4.480 -0.000 0.000 0.259 432 M C 0.880 177.278 176.300 0.163 0.000 1.086 432 M CA 1.076 56.461 55.300 0.142 0.000 1.096 432 M CB 0.295 33.003 32.600 0.181 0.000 1.424 432 M HN 0.427 nan 8.290 nan 0.000 0.488 433 G N 0.814 109.763 108.800 0.247 0.000 2.131 433 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.201 433 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.201 433 G C -0.258 174.674 174.900 0.053 0.000 1.000 433 G CA -0.401 44.878 45.100 0.299 0.000 0.680 433 G HN 0.293 nan 8.290 nan 0.000 0.514 434 V N 0.994 120.901 119.914 -0.012 0.000 2.357 434 V HA 0.457 4.576 4.120 -0.000 0.000 0.284 434 V C -1.695 174.072 176.094 -0.546 0.000 1.018 434 V CA -1.980 60.160 62.300 -0.266 0.000 0.841 434 V CB 1.715 33.496 31.823 -0.070 0.000 0.991 434 V HN 0.098 nan 8.190 nan 0.000 0.437 435 P HA 0.045 nan 4.420 nan 0.000 0.263 435 P C -0.985 176.225 177.300 -0.151 0.000 1.175 435 P CA 0.458 63.024 63.100 -0.889 0.000 0.761 435 P CB 0.138 31.324 31.700 -0.856 0.000 0.794 436 F N 3.402 123.335 119.950 -0.029 0.000 2.581 436 F HA 0.526 5.052 4.527 -0.001 0.000 0.311 436 F C -0.770 175.086 175.800 0.094 0.000 1.113 436 F CA -0.844 57.181 58.000 0.041 0.000 0.935 436 F CB 1.649 40.716 39.000 0.113 0.000 1.232 436 F HN 0.042 nan 8.300 nan 0.000 0.445 437 R N 4.168 124.518 120.500 -0.249 0.000 2.534 437 R HA 0.292 4.632 4.340 -0.000 0.000 0.301 437 R C -1.016 175.241 176.300 -0.071 0.000 0.961 437 R CA -0.878 55.226 56.100 0.008 0.000 0.871 437 R CB 1.938 32.270 30.300 0.054 0.000 1.170 437 R HN 0.778 nan 8.270 nan 0.000 0.446 438 Q N 2.733 122.667 119.800 0.223 0.000 2.281 438 Q HA 0.115 4.454 4.340 -0.000 0.000 0.267 438 Q C 0.582 176.725 176.000 0.239 0.000 1.053 438 Q CA 0.372 56.329 55.803 0.256 0.000 0.905 438 Q CB 0.813 29.637 28.738 0.143 0.000 1.195 438 Q HN 0.258 nan 8.270 nan 0.000 0.398 439 M N 2.124 121.852 119.600 0.213 0.000 2.356 439 M HA 0.063 4.543 4.480 -0.000 0.000 0.262 439 M C 0.628 176.896 176.300 -0.053 0.000 1.097 439 M CA 0.511 55.980 55.300 0.282 0.000 0.991 439 M CB -0.043 32.697 32.600 0.234 0.000 1.450 439 M HN 0.667 nan 8.290 nan 0.000 0.495 440 H N -0.986 117.976 119.070 -0.180 0.000 2.406 440 H HA 0.157 4.712 4.556 -0.001 0.000 0.304 440 H C 1.749 176.706 175.328 -0.618 0.000 1.042 440 H CA 1.514 57.345 56.048 -0.362 0.000 1.360 440 H CB 0.371 30.035 29.762 -0.164 0.000 1.448 440 H HN 0.358 nan 8.280 nan 0.000 0.553 441 S N -0.815 114.720 115.700 -0.276 0.000 2.556 441 S HA -0.046 4.423 4.470 -0.000 0.000 0.216 441 S C 0.216 174.613 174.600 -0.339 0.000 0.970 441 S CA -0.476 57.507 58.200 -0.362 0.000 0.912 441 S CB -0.652 62.407 63.200 -0.236 0.000 0.790 441 S HN 0.647 nan 8.310 nan 0.000 0.504 442 W N 1.310 122.497 121.300 -0.188 0.000 3.834 442 W HA -0.204 4.456 4.660 -0.000 0.000 0.320 442 W C -0.128 176.259 176.519 -0.220 0.000 1.201 442 W CA 0.050 57.218 57.345 -0.294 0.000 0.701 442 W CB -2.454 26.607 29.460 -0.664 0.000 2.264 442 W HN 0.310 nan 8.180 nan 0.000 1.413 443 D N -0.617 119.709 120.400 -0.123 0.000 2.689 443 D HA -0.249 4.391 4.640 -0.000 0.000 0.237 443 D C 0.191 176.294 176.300 -0.328 0.000 1.148 443 D CA 2.291 56.079 54.000 -0.353 0.000 0.656 443 D CB -1.321 39.494 40.800 0.025 0.000 1.050 443 D HN 0.593 nan 8.370 nan 0.000 0.426 444 Y N -3.133 117.258 120.300 0.152 0.000 4.177 444 Y HA -0.300 4.249 4.550 -0.001 0.000 0.227 444 Y C 1.154 177.135 175.900 0.134 0.000 1.154 444 Y CA 1.041 59.220 58.100 0.132 0.000 1.887 444 Y CB -2.180 36.360 38.460 0.134 0.000 1.594 444 Y HN 0.240 nan 8.280 nan 0.000 0.668 445 S N -1.155 114.638 115.700 0.155 0.000 4.094 445 S HA 0.864 5.334 4.470 -0.000 0.000 0.236 445 S C 0.740 175.361 174.600 0.035 0.000 1.056 445 S CA 0.597 58.877 58.200 0.133 0.000 1.564 445 S CB 1.322 64.615 63.200 0.156 0.000 1.097 445 S HN 1.834 nan 8.310 nan 0.000 0.734 446 G N 1.187 109.939 108.800 -0.080 0.000 2.795 446 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.664 446 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.664 446 G C -3.067 171.824 174.900 -0.014 0.000 1.381 446 G CA -0.351 44.575 45.100 -0.290 0.000 0.853 446 G HN 0.667 nan 8.290 nan 0.000 0.545 447 P HA 0.355 nan 4.420 nan 0.000 0.274 447 P C -0.329 176.900 177.300 -0.117 0.000 1.246 447 P CA -0.005 63.039 63.100 -0.093 0.000 0.795 447 P CB 0.523 32.234 31.700 0.019 0.000 1.006 448 Y N -2.367 117.662 120.300 -0.452 0.000 2.500 448 Y HA 0.204 4.754 4.550 -0.001 0.000 0.246 448 Y C 1.461 177.286 175.900 -0.126 0.000 1.146 448 Y CA -0.523 57.348 58.100 -0.382 0.000 1.230 448 Y CB -0.918 37.090 38.460 -0.753 0.000 1.214 448 Y HN 0.402 nan 8.280 nan 0.000 0.526 449 H N -0.474 118.514 119.070 -0.138 0.000 2.603 449 H HA 0.408 4.964 4.556 -0.001 0.000 0.370 449 H C 1.029 176.250 175.328 -0.178 0.000 1.225 449 H CA 0.266 56.144 56.048 -0.284 0.000 1.410 449 H CB 0.735 30.349 29.762 -0.247 0.000 1.495 449 H HN 0.342 nan 8.280 nan 0.000 0.602 450 G N -0.083 108.606 108.800 -0.186 0.000 2.796 450 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.226 450 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.226 450 G C -0.143 174.590 174.900 -0.277 0.000 1.381 450 G CA 0.184 45.045 45.100 -0.399 0.000 0.867 450 G HN 0.611 nan 8.290 nan 0.000 0.552 451 Y N 0.174 120.301 120.300 -0.289 0.000 2.242 451 Y HA 0.004 4.554 4.550 -0.000 0.000 0.291 451 Y C 2.816 178.736 175.900 0.033 0.000 1.137 451 Y CA 1.885 59.878 58.100 -0.179 0.000 1.181 451 Y CB -0.190 37.993 38.460 -0.461 0.000 0.989 451 Y HN 0.513 nan 8.280 nan 0.000 0.527 452 D N -1.060 119.448 120.400 0.180 0.000 2.178 452 D HA -0.088 4.551 4.640 -0.000 0.000 0.202 452 D C 2.413 178.807 176.300 0.157 0.000 0.974 452 D CA 1.326 55.435 54.000 0.183 0.000 0.841 452 D CB -0.649 40.249 40.800 0.164 0.000 0.953 452 D HN 0.396 nan 8.370 nan 0.000 0.478 453 G N -0.033 108.847 108.800 0.132 0.000 2.408 453 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.217 453 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.217 453 G C 1.423 176.419 174.900 0.160 0.000 1.150 453 G CA 0.047 45.232 45.100 0.142 0.000 0.776 453 G HN 0.212 nan 8.290 nan 0.000 0.542 454 F N 2.533 122.490 119.950 0.011 0.000 2.171 454 F HA 0.088 4.615 4.527 -0.001 0.000 0.300 454 F C 2.711 178.536 175.800 0.043 0.000 1.090 454 F CA 0.901 58.903 58.000 0.002 0.000 1.293 454 F CB -0.292 38.715 39.000 0.013 0.000 1.013 454 F HN 0.222 nan 8.300 nan 0.000 0.486 455 A N 0.743 123.572 122.820 0.015 0.000 1.908 455 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 455 A C 2.319 179.796 177.584 -0.179 0.000 1.181 455 A CA 2.147 54.135 52.037 -0.082 0.000 0.627 455 A CB -1.203 17.838 19.000 0.069 0.000 0.818 455 A HN 0.483 nan 8.150 nan 0.000 0.445 456 I N -2.086 118.450 120.570 -0.056 0.000 2.252 456 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 456 I C 2.337 178.353 176.117 -0.168 0.000 1.102 456 I CA 1.328 62.613 61.300 -0.025 0.000 1.385 456 I CB -0.384 37.703 38.000 0.146 0.000 1.064 456 I HN 0.423 nan 8.210 nan 0.000 0.414 457 F N 2.149 121.773 119.950 -0.544 0.000 2.095 457 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 457 F C 2.476 177.793 175.800 -0.805 0.000 1.104 457 F CA 1.621 58.991 58.000 -1.051 0.000 1.232 457 F CB -0.417 37.986 39.000 -0.994 0.000 0.987 457 F HN 0.006 nan 8.300 nan 0.000 0.475 458 A N 0.694 123.027 122.820 -0.812 0.000 1.898 458 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 458 A C 2.446 179.332 177.584 -1.164 0.000 1.181 458 A CA 1.561 53.008 52.037 -0.983 0.000 0.620 458 A CB -0.919 17.530 19.000 -0.918 0.000 0.819 458 A HN 0.477 nan 8.150 nan 0.000 0.442 459 R N -0.275 119.562 120.500 -1.104 0.000 2.083 459 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 459 R C 1.302 177.339 176.300 -0.437 0.000 1.137 459 R CA 2.124 57.743 56.100 -0.803 0.000 0.951 459 R CB -0.438 29.644 30.300 -0.364 0.000 0.851 459 R HN 0.437 nan 8.270 nan 0.000 0.434 460 D N 0.035 120.209 120.400 -0.377 0.000 2.144 460 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 460 D C 1.990 178.125 176.300 -0.275 0.000 0.978 460 D CA 1.061 54.932 54.000 -0.216 0.000 0.833 460 D CB -0.079 40.674 40.800 -0.078 0.000 0.961 460 D HN 0.220 nan 8.370 nan 0.000 0.470 461 M N 0.458 119.747 119.600 -0.520 0.000 2.159 461 M HA -0.114 4.365 4.480 -0.000 0.000 0.263 461 M C 1.792 177.962 176.300 -0.216 0.000 1.063 461 M CA 1.133 56.188 55.300 -0.408 0.000 1.110 461 M CB -0.960 31.285 32.600 -0.592 0.000 1.374 461 M HN -0.018 nan 8.290 nan 0.000 0.411 462 D N 0.250 120.515 120.400 -0.225 0.000 2.117 462 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 462 D C 2.122 178.430 176.300 0.014 0.000 0.982 462 D CA 1.201 55.169 54.000 -0.054 0.000 0.828 462 D CB -0.070 40.770 40.800 0.066 0.000 0.967 462 D HN 0.300 nan 8.370 nan 0.000 0.464 463 M N -0.466 119.129 119.600 -0.008 0.000 2.080 463 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 463 M C 1.601 177.976 176.300 0.125 0.000 1.068 463 M CA 1.701 57.037 55.300 0.059 0.000 1.109 463 M CB -0.219 32.405 32.600 0.039 0.000 1.342 463 M HN -0.018 nan 8.290 nan 0.000 0.405 464 T N 1.030 115.657 114.554 0.121 0.000 2.894 464 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 464 T C 1.587 176.452 174.700 0.276 0.000 1.043 464 T CA 1.112 63.365 62.100 0.256 0.000 1.141 464 T CB -0.174 68.816 68.868 0.203 0.000 0.873 464 T HN 0.363 nan 8.240 nan 0.000 0.449 465 L N 1.748 123.017 121.223 0.077 0.000 2.093 465 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 465 L C 1.245 178.155 176.870 0.067 0.000 1.085 465 L CA 1.683 56.509 54.840 -0.025 0.000 0.755 465 L CB -0.393 41.632 42.059 -0.058 0.000 0.904 465 L HN 0.085 nan 8.230 nan 0.000 0.435 466 N N -0.149 118.630 118.700 0.132 0.000 2.214 466 N HA 0.029 4.769 4.740 -0.000 0.000 0.214 466 N C -0.098 175.536 175.510 0.205 0.000 1.132 466 N CA -0.031 53.106 53.050 0.146 0.000 0.856 466 N CB -0.379 38.163 38.487 0.092 0.000 1.020 466 N HN 0.421 nan 8.380 nan 0.000 0.509 467 N N 2.211 121.101 118.700 0.316 0.000 2.454 467 N HA -0.000 4.740 4.740 -0.000 0.000 0.254 467 N C -1.592 174.012 175.510 0.157 0.000 1.228 467 N CA -0.834 52.342 53.050 0.209 0.000 0.900 467 N CB 1.631 40.220 38.487 0.171 0.000 1.089 467 N HN -0.029 nan 8.380 nan 0.000 0.449 468 P HA -0.003 nan 4.420 nan 0.000 0.225 468 P C 0.721 178.006 177.300 -0.027 0.000 1.156 468 P CA 0.638 63.759 63.100 0.034 0.000 0.787 468 P CB 0.050 31.761 31.700 0.020 0.000 0.802 469 A N -0.838 121.889 122.820 -0.154 0.000 1.978 469 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 469 A C 1.978 179.407 177.584 -0.258 0.000 1.170 469 A CA 1.114 52.994 52.037 -0.263 0.000 0.636 469 A CB -1.837 16.893 19.000 -0.451 0.000 0.810 469 A HN 0.223 nan 8.150 nan 0.000 0.448 470 W N 0.514 121.830 121.300 0.027 0.000 2.392 470 W HA -0.109 4.550 4.660 -0.001 0.000 0.279 470 W C 1.515 178.041 176.519 0.011 0.000 1.225 470 W CA 0.718 58.078 57.345 0.025 0.000 1.233 470 W CB -0.198 29.279 29.460 0.029 0.000 1.122 470 W HN 0.319 nan 8.180 nan 0.000 0.561 471 N N 0.303 119.104 118.700 0.169 0.000 2.461 471 N HA -0.068 4.671 4.740 -0.000 0.000 0.188 471 N C 0.843 176.377 175.510 0.040 0.000 1.134 471 N CA 0.857 53.966 53.050 0.099 0.000 0.878 471 N CB -0.109 38.423 38.487 0.075 0.000 0.972 471 N HN 0.255 nan 8.380 nan 0.000 0.456 472 E N 0.028 120.234 120.200 0.010 0.000 2.548 472 E HA 0.158 4.508 4.350 -0.000 0.000 0.206 472 E C 1.327 177.900 176.600 -0.045 0.000 1.005 472 E CA -0.186 56.194 56.400 -0.033 0.000 0.951 472 E CB 0.348 30.016 29.700 -0.053 0.000 1.035 472 E HN 0.202 nan 8.360 nan 0.000 0.470 473 L N 0.509 121.730 121.223 -0.003 0.000 2.141 473 L HA -0.056 4.283 4.340 -0.000 0.000 0.209 473 L C 0.997 177.832 176.870 -0.059 0.000 1.094 473 L CA 1.308 56.144 54.840 -0.006 0.000 0.763 473 L CB -0.297 41.801 42.059 0.064 0.000 0.908 473 L HN -0.128 nan 8.230 nan 0.000 0.437 474 T N 0.751 115.259 114.554 -0.076 0.000 2.743 474 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 474 T C 0.336 174.876 174.700 -0.267 0.000 0.945 474 T CA -0.553 61.459 62.100 -0.146 0.000 1.030 474 T CB 1.137 69.939 68.868 -0.110 0.000 0.912 474 T HN 0.236 nan 8.240 nan 0.000 0.483 475 A N 5.788 128.337 122.820 -0.451 0.000 2.561 475 A HA 0.285 4.605 4.320 -0.000 0.000 0.234 475 A C -0.771 176.394 177.584 -0.698 0.000 1.055 475 A CA -1.001 50.526 52.037 -0.850 0.000 0.756 475 A CB -0.066 17.967 19.000 -1.613 0.000 0.986 475 A HN 0.563 nan 8.150 nan 0.000 0.505 476 P HA -0.092 nan 4.420 nan 0.000 0.230 476 P C 0.729 178.011 177.300 -0.031 0.000 1.158 476 P CA 1.357 64.367 63.100 -0.151 0.000 0.769 476 P CB -0.147 31.560 31.700 0.012 0.000 0.807 477 W N -1.000 120.307 121.300 0.012 0.000 3.290 477 W HA 0.377 5.036 4.660 -0.001 0.000 0.287 477 W C 0.309 176.835 176.519 0.011 0.000 1.288 477 W CA -0.416 56.935 57.345 0.010 0.000 1.725 477 W CB -1.064 28.401 29.460 0.008 0.000 1.103 477 W HN -0.265 nan 8.180 nan 0.000 0.670 478 L N 0.000 121.067 121.223 -0.260 0.000 2.949 478 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 478 L CA 0.000 54.740 54.840 -0.167 0.000 0.813 478 L CB 0.000 41.890 42.059 -0.281 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502