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 1c29_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.697 174.700 -0.005 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 3 T CB 0.000 68.869 68.868 0.002 0.000 0.612 4 L N -0.023 121.214 121.223 0.024 0.000 2.209 4 L HA 0.393 4.732 4.340 -0.000 0.000 0.207 4 L C 0.662 177.538 176.870 0.011 0.000 1.094 4 L CA 0.482 55.329 54.840 0.012 0.000 0.790 4 L CB -0.240 41.828 42.059 0.015 0.000 0.932 4 L HN 0.442 nan 8.230 nan 0.000 0.447 5 L N -0.796 120.454 121.223 0.047 0.000 2.313 5 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 5 L C -0.068 176.707 176.870 -0.158 0.000 1.010 5 L CA -0.856 53.993 54.840 0.016 0.000 0.814 5 L CB 1.047 43.205 42.059 0.166 0.000 1.304 5 L HN -0.078 nan 8.230 nan 0.000 0.441 6 N N 1.334 119.896 118.700 -0.230 0.000 2.442 6 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 6 N C -2.007 173.110 175.510 -0.654 0.000 1.138 6 N CA -1.566 51.277 53.050 -0.345 0.000 0.956 6 N CB 1.372 39.691 38.487 -0.280 0.000 1.067 6 N HN 0.243 nan 8.380 nan 0.000 0.474 7 P HA 0.010 nan 4.420 nan 0.000 0.226 7 P C -0.680 176.208 177.300 -0.687 0.000 1.153 7 P CA 1.107 63.614 63.100 -0.988 0.000 0.777 7 P CB 0.070 31.377 31.700 -0.655 0.000 0.794 8 Y N -1.854 118.170 120.300 -0.460 0.000 2.549 8 Y HA 0.527 5.077 4.550 -0.001 0.000 0.339 8 Y C 0.010 175.553 175.900 -0.595 0.000 1.053 8 Y CA -0.976 56.930 58.100 -0.322 0.000 1.105 8 Y CB 1.201 39.554 38.460 -0.178 0.000 1.258 8 Y HN -0.327 nan 8.280 nan 0.000 0.478 9 F N 1.473 121.459 119.950 0.060 0.000 2.552 9 F HA 0.513 5.040 4.527 -0.000 0.000 0.369 9 F C 0.773 176.411 175.800 -0.270 0.000 1.112 9 F CA -0.338 57.492 58.000 -0.282 0.000 1.129 9 F CB 1.019 39.950 39.000 -0.113 0.000 1.360 9 F HN 0.768 nan 8.300 nan 0.000 0.473 10 G N 2.030 110.676 108.800 -0.257 0.000 2.557 10 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.292 10 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.292 10 G C 1.044 175.934 174.900 -0.016 0.000 1.162 10 G CA 0.635 45.741 45.100 0.010 0.000 0.964 10 G HN 0.534 nan 8.290 nan 0.000 0.541 11 E N 0.056 120.188 120.200 -0.113 0.000 2.447 11 E HA 0.262 4.611 4.350 -0.000 0.000 0.195 11 E C 0.116 176.547 176.600 -0.281 0.000 1.028 11 E CA -0.187 55.976 56.400 -0.396 0.000 0.876 11 E CB 0.109 29.360 29.700 -0.748 0.000 0.885 11 E HN 0.333 nan 8.360 nan 0.000 0.500 12 F N -0.363 119.819 119.950 0.386 0.000 2.425 12 F HA 0.564 5.090 4.527 -0.000 0.000 0.331 12 F C 1.157 177.211 175.800 0.422 0.000 1.085 12 F CA 0.141 58.379 58.000 0.396 0.000 1.028 12 F CB 1.806 40.979 39.000 0.288 0.000 1.177 12 F HN 0.033 nan 8.300 nan 0.000 0.487 13 G N 0.439 109.484 108.800 0.408 0.000 2.390 13 G HA2 0.435 4.395 3.960 -0.000 0.000 0.202 13 G HA3 0.435 4.395 3.960 -0.000 0.000 0.202 13 G C -0.042 174.716 174.900 -0.236 0.000 1.210 13 G CA -0.060 45.093 45.100 0.088 0.000 1.271 13 G HN 1.926 nan 8.290 nan 0.000 0.543 14 G N -1.136 107.098 108.800 -0.943 0.000 2.660 14 G HA2 0.321 4.281 3.960 -0.000 0.000 0.247 14 G HA3 0.321 4.281 3.960 -0.000 0.000 0.247 14 G C -0.133 174.567 174.900 -0.333 0.000 1.328 14 G CA 0.522 45.097 45.100 -0.876 0.000 0.884 14 G HN 1.641 nan 8.290 nan 0.000 0.531 15 M N 0.431 119.794 119.600 -0.396 0.000 2.400 15 M HA 0.346 4.826 4.480 -0.000 0.000 0.241 15 M C -1.175 174.972 176.300 -0.255 0.000 1.158 15 M CA -0.160 55.020 55.300 -0.200 0.000 0.613 15 M CB 1.093 33.595 32.600 -0.164 0.000 1.615 15 M HN 0.438 nan 8.290 nan 0.000 0.371 16 Y N 1.446 121.732 120.300 -0.022 0.000 2.736 16 Y HA 0.424 4.974 4.550 -0.000 0.000 0.339 16 Y C 0.230 176.129 175.900 -0.002 0.000 1.301 16 Y CA -0.749 57.353 58.100 0.003 0.000 1.676 16 Y CB -0.065 38.412 38.460 0.028 0.000 1.725 16 Y HN 0.258 nan 8.280 nan 0.000 0.466 17 V N -1.174 118.781 119.914 0.068 0.000 3.001 17 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 17 V C -2.602 173.498 176.094 0.010 0.000 1.099 17 V CA -3.325 59.003 62.300 0.046 0.000 0.989 17 V CB 1.675 33.513 31.823 0.025 0.000 1.040 17 V HN 0.117 nan 8.190 nan 0.000 0.434 18 P HA 0.159 nan 4.420 nan 0.000 0.267 18 P C 0.513 177.772 177.300 -0.068 0.000 1.200 18 P CA 0.074 63.162 63.100 -0.019 0.000 0.772 18 P CB 0.530 32.219 31.700 -0.018 0.000 0.855 19 Q N 1.955 121.717 119.800 -0.063 0.000 2.173 19 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 19 Q C 1.638 177.552 176.000 -0.144 0.000 0.989 19 Q CA 1.640 57.390 55.803 -0.088 0.000 0.872 19 Q CB -0.933 27.768 28.738 -0.062 0.000 0.909 19 Q HN 0.473 nan 8.270 nan 0.000 0.420 20 I N -0.768 119.708 120.570 -0.157 0.000 2.315 20 I HA -0.230 3.939 4.170 -0.000 0.000 0.251 20 I C 1.176 177.005 176.117 -0.481 0.000 1.125 20 I CA 1.161 62.312 61.300 -0.248 0.000 1.392 20 I CB -0.032 37.864 38.000 -0.172 0.000 1.065 20 I HN 0.260 nan 8.210 nan 0.000 0.424 21 L N -0.523 120.448 121.223 -0.420 0.000 2.558 21 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 21 L C 2.080 178.703 176.870 -0.411 0.000 1.128 21 L CA 0.729 55.235 54.840 -0.557 0.000 0.868 21 L CB -0.899 40.921 42.059 -0.399 0.000 1.006 21 L HN 0.262 nan 8.230 nan 0.000 0.454 22 M N 0.551 119.990 119.600 -0.269 0.000 2.080 22 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 22 M C -0.141 176.053 176.300 -0.177 0.000 1.068 22 M CA 1.904 57.099 55.300 -0.176 0.000 1.109 22 M CB -1.982 30.540 32.600 -0.131 0.000 1.342 22 M HN 0.018 nan 8.290 nan 0.000 0.405 23 P HA -0.080 nan 4.420 nan 0.000 0.218 23 P C 1.180 178.396 177.300 -0.140 0.000 1.148 23 P CA 1.916 64.926 63.100 -0.150 0.000 0.822 23 P CB -0.184 31.430 31.700 -0.144 0.000 0.784 24 A N -0.760 121.897 122.820 -0.272 0.000 1.898 24 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 24 A C 2.147 179.713 177.584 -0.031 0.000 1.181 24 A CA 1.298 53.210 52.037 -0.209 0.000 0.620 24 A CB -1.532 17.058 19.000 -0.684 0.000 0.819 24 A HN 0.120 nan 8.150 nan 0.000 0.442 25 L N -0.773 120.415 121.223 -0.060 0.000 2.109 25 L HA -0.162 4.177 4.340 -0.000 0.000 0.207 25 L C 2.240 179.094 176.870 -0.027 0.000 1.086 25 L CA 1.473 56.324 54.840 0.019 0.000 0.760 25 L CB -0.614 41.460 42.059 0.025 0.000 0.910 25 L HN 0.461 nan 8.230 nan 0.000 0.437 26 N N -0.671 118.008 118.700 -0.034 0.000 2.142 26 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 26 N C 1.883 177.384 175.510 -0.016 0.000 1.023 26 N CA 0.713 53.748 53.050 -0.025 0.000 0.852 26 N CB -0.010 38.459 38.487 -0.030 0.000 0.998 26 N HN 0.309 nan 8.380 nan 0.000 0.424 27 Q N 0.619 120.418 119.800 -0.002 0.000 2.020 27 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 27 Q C 2.102 178.111 176.000 0.016 0.000 0.982 27 Q CA 1.238 57.052 55.803 0.019 0.000 0.838 27 Q CB -0.131 28.640 28.738 0.056 0.000 0.899 27 Q HN 0.295 nan 8.270 nan 0.000 0.423 28 L N 1.410 122.651 121.223 0.031 0.000 2.012 28 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 28 L C 2.250 179.074 176.870 -0.076 0.000 1.073 28 L CA 2.156 56.989 54.840 -0.012 0.000 0.748 28 L CB -0.728 41.322 42.059 -0.015 0.000 0.891 28 L HN 0.320 nan 8.230 nan 0.000 0.431 29 E N -0.755 119.381 120.200 -0.105 0.000 2.070 29 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 29 E C 2.114 178.714 176.600 0.000 0.000 1.004 29 E CA 1.593 57.936 56.400 -0.095 0.000 0.805 29 E CB -0.149 29.495 29.700 -0.093 0.000 0.744 29 E HN 0.592 nan 8.360 nan 0.000 0.451 30 E N -0.288 119.903 120.200 -0.014 0.000 2.106 30 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 30 E C 1.842 178.417 176.600 -0.042 0.000 0.984 30 E CA 0.857 57.244 56.400 -0.022 0.000 0.806 30 E CB -0.012 29.676 29.700 -0.020 0.000 0.750 30 E HN 0.298 nan 8.360 nan 0.000 0.458 31 A N 0.336 123.135 122.820 -0.036 0.000 2.014 31 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 31 A C 1.889 179.406 177.584 -0.111 0.000 1.163 31 A CA 0.766 52.761 52.037 -0.069 0.000 0.652 31 A CB -0.603 18.367 19.000 -0.050 0.000 0.808 31 A HN 0.366 nan 8.150 nan 0.000 0.449 32 F N 0.576 120.392 119.950 -0.223 0.000 2.128 32 F HA -0.094 4.433 4.527 -0.001 0.000 0.295 32 F C 2.171 177.828 175.800 -0.239 0.000 1.100 32 F CA 1.787 59.622 58.000 -0.275 0.000 1.260 32 F CB -0.456 38.358 39.000 -0.310 0.000 1.009 32 F HN 0.006 nan 8.300 nan 0.000 0.476 33 V N 0.964 120.706 119.914 -0.287 0.000 2.332 33 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 33 V C 2.641 178.551 176.094 -0.307 0.000 1.055 33 V CA 2.333 64.435 62.300 -0.329 0.000 1.038 33 V CB -0.752 30.998 31.823 -0.122 0.000 0.651 33 V HN 0.292 nan 8.190 nan 0.000 0.450 34 R N -0.298 120.062 120.500 -0.234 0.000 2.066 34 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 34 R C 2.393 178.535 176.300 -0.263 0.000 1.131 34 R CA 1.530 57.514 56.100 -0.194 0.000 0.955 34 R CB -0.527 29.691 30.300 -0.136 0.000 0.851 34 R HN 0.511 nan 8.270 nan 0.000 0.432 35 A N 0.245 122.817 122.820 -0.414 0.000 1.940 35 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 35 A C 2.033 179.316 177.584 -0.501 0.000 1.176 35 A CA 1.495 53.131 52.037 -0.669 0.000 0.631 35 A CB -0.498 17.715 19.000 -1.312 0.000 0.814 35 A HN 0.298 nan 8.150 nan 0.000 0.446 36 Q N -0.516 118.976 119.800 -0.513 0.000 2.226 36 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 36 Q C 1.724 177.628 176.000 -0.160 0.000 0.975 36 Q CA 1.710 57.302 55.803 -0.351 0.000 0.866 36 Q CB -0.180 28.198 28.738 -0.599 0.000 0.915 36 Q HN 0.671 nan 8.270 nan 0.000 0.440 37 K N -0.166 120.138 120.400 -0.159 0.000 2.358 37 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 37 K C -0.539 176.039 176.600 -0.037 0.000 1.025 37 K CA -0.024 56.214 56.287 -0.081 0.000 1.104 37 K CB 0.552 32.999 32.500 -0.089 0.000 0.855 37 K HN 0.021 nan 8.250 nan 0.000 0.531 38 D N 1.281 121.665 120.400 -0.027 0.000 2.380 38 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 38 D C -1.621 174.741 176.300 0.102 0.000 1.154 38 D CA -2.436 51.584 54.000 0.033 0.000 0.859 38 D CB 1.570 42.391 40.800 0.034 0.000 1.045 38 D HN -0.040 nan 8.370 nan 0.000 0.495 39 P HA -0.141 nan 4.420 nan 0.000 0.218 39 P C 1.056 178.407 177.300 0.086 0.000 1.149 39 P CA 0.620 63.765 63.100 0.075 0.000 0.817 39 P CB 0.707 32.433 31.700 0.043 0.000 0.785 40 E N -0.761 119.492 120.200 0.087 0.000 2.072 40 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 40 E C 1.886 178.548 176.600 0.103 0.000 0.985 40 E CA 0.716 57.161 56.400 0.074 0.000 0.801 40 E CB -0.756 28.983 29.700 0.064 0.000 0.750 40 E HN 0.233 nan 8.360 nan 0.000 0.452 41 F N 1.676 121.632 119.950 0.010 0.000 2.084 41 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 41 F C 2.515 178.352 175.800 0.061 0.000 1.111 41 F CA 1.488 59.497 58.000 0.015 0.000 1.224 41 F CB -0.130 38.867 39.000 -0.005 0.000 0.991 41 F HN -0.026 nan 8.300 nan 0.000 0.471 42 Q N 0.733 120.715 119.800 0.303 0.000 2.112 42 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 42 Q C 2.256 178.302 176.000 0.076 0.000 0.987 42 Q CA 2.117 58.058 55.803 0.231 0.000 0.858 42 Q CB -0.925 27.936 28.738 0.205 0.000 0.905 42 Q HN 0.524 nan 8.270 nan 0.000 0.420 43 A N -0.469 122.373 122.820 0.037 0.000 2.014 43 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 43 A C 1.963 179.520 177.584 -0.045 0.000 1.163 43 A CA 1.311 53.346 52.037 -0.004 0.000 0.652 43 A CB -0.319 18.683 19.000 0.003 0.000 0.808 43 A HN 0.423 nan 8.150 nan 0.000 0.449 44 Q N -1.988 117.761 119.800 -0.084 0.000 2.096 44 Q HA -0.060 4.280 4.340 -0.000 0.000 0.197 44 Q C 1.853 177.774 176.000 -0.132 0.000 0.964 44 Q CA 1.162 56.887 55.803 -0.129 0.000 0.838 44 Q CB -0.178 28.447 28.738 -0.189 0.000 0.906 44 Q HN 0.687 nan 8.270 nan 0.000 0.444 45 F N 0.951 120.645 119.950 -0.427 0.000 2.146 45 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 45 F C 2.004 177.682 175.800 -0.204 0.000 1.096 45 F CA 1.262 59.015 58.000 -0.411 0.000 1.275 45 F CB -0.684 37.995 39.000 -0.535 0.000 1.008 45 F HN 0.013 nan 8.300 nan 0.000 0.480 46 A N -0.286 122.427 122.820 -0.177 0.000 1.933 46 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 46 A C 1.950 179.441 177.584 -0.154 0.000 1.175 46 A CA 1.987 53.893 52.037 -0.217 0.000 0.628 46 A CB -1.193 17.741 19.000 -0.110 0.000 0.814 46 A HN 0.482 nan 8.150 nan 0.000 0.444 47 D N -0.822 119.517 120.400 -0.100 0.000 2.097 47 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 47 D C 1.708 177.978 176.300 -0.051 0.000 0.984 47 D CA 0.969 54.929 54.000 -0.067 0.000 0.826 47 D CB -0.133 40.634 40.800 -0.055 0.000 0.973 47 D HN 0.174 nan 8.370 nan 0.000 0.460 48 L N 0.141 121.333 121.223 -0.051 0.000 2.046 48 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 48 L C 2.235 179.127 176.870 0.038 0.000 1.077 48 L CA 1.062 55.908 54.840 0.011 0.000 0.747 48 L CB -0.970 41.097 42.059 0.013 0.000 0.896 48 L HN 0.224 nan 8.230 nan 0.000 0.432 49 L N -0.732 120.430 121.223 -0.102 0.000 2.017 49 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 49 L C 2.514 179.332 176.870 -0.086 0.000 1.073 49 L CA 1.720 56.469 54.840 -0.151 0.000 0.745 49 L CB -0.836 40.995 42.059 -0.379 0.000 0.894 49 L HN 0.244 nan 8.230 nan 0.000 0.432 50 K N -0.638 119.712 120.400 -0.084 0.000 1.980 50 K HA -0.078 4.241 4.320 -0.000 0.000 0.208 50 K C 1.701 178.280 176.600 -0.035 0.000 1.043 50 K CA 1.718 57.970 56.287 -0.058 0.000 0.938 50 K CB -0.022 32.443 32.500 -0.058 0.000 0.724 50 K HN 0.346 nan 8.250 nan 0.000 0.438 51 N N -1.270 117.421 118.700 -0.015 0.000 2.446 51 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 51 N C 0.991 176.520 175.510 0.031 0.000 1.054 51 N CA 0.436 53.485 53.050 -0.000 0.000 0.905 51 N CB 0.213 38.702 38.487 0.003 0.000 0.973 51 N HN 0.203 nan 8.380 nan 0.000 0.448 52 Y N 0.040 120.286 120.300 -0.089 0.000 2.607 52 Y HA 0.456 5.006 4.550 -0.000 0.000 0.276 52 Y C 1.917 177.741 175.900 -0.126 0.000 1.117 52 Y CA 0.208 58.237 58.100 -0.119 0.000 1.273 52 Y CB 0.032 38.437 38.460 -0.092 0.000 1.282 52 Y HN -0.026 nan 8.280 nan 0.000 0.514 53 A N -0.647 122.104 122.820 -0.116 0.000 2.044 53 A HA 0.450 4.769 4.320 -0.000 0.000 0.213 53 A C 1.744 179.280 177.584 -0.080 0.000 1.169 53 A CA 0.937 52.905 52.037 -0.116 0.000 0.724 53 A CB -0.694 18.316 19.000 0.016 0.000 0.840 53 A HN 0.921 nan 8.150 nan 0.000 0.463 54 G N -1.394 107.363 108.800 -0.072 0.000 2.154 54 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.186 54 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.186 54 G C 0.182 175.063 174.900 -0.032 0.000 1.000 54 G CA 0.074 45.144 45.100 -0.050 0.000 0.664 54 G HN 0.502 nan 8.290 nan 0.000 0.513 55 R N 1.856 122.332 120.500 -0.039 0.000 2.537 55 R HA 0.488 4.828 4.340 -0.000 0.000 0.280 55 R C -1.716 174.563 176.300 -0.036 0.000 1.058 55 R CA -0.949 55.127 56.100 -0.040 0.000 1.057 55 R CB 0.437 30.693 30.300 -0.073 0.000 0.973 55 R HN 0.242 nan 8.270 nan 0.000 0.438 56 P HA 0.150 nan 4.420 nan 0.000 0.281 56 P C -0.945 176.356 177.300 0.002 0.000 1.249 56 P CA -0.532 62.560 63.100 -0.012 0.000 0.810 56 P CB 1.219 32.914 31.700 -0.008 0.000 1.008 57 T N -1.234 113.328 114.554 0.014 0.000 2.904 57 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 57 T C 0.546 175.266 174.700 0.035 0.000 1.018 57 T CA -0.725 61.391 62.100 0.026 0.000 1.075 57 T CB 0.551 69.442 68.868 0.038 0.000 0.986 57 T HN 0.530 nan 8.240 nan 0.000 0.523 58 A N 1.480 124.323 122.820 0.039 0.000 2.346 58 A HA 0.581 4.901 4.320 -0.000 0.000 0.252 58 A C -0.230 177.397 177.584 0.073 0.000 1.089 58 A CA -0.692 51.376 52.037 0.051 0.000 0.797 58 A CB -0.047 18.981 19.000 0.046 0.000 1.047 58 A HN 0.913 nan 8.150 nan 0.000 0.494 59 L N 0.996 122.278 121.223 0.099 0.000 2.377 59 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 59 L C -0.354 176.649 176.870 0.222 0.000 0.991 59 L CA 0.247 55.179 54.840 0.154 0.000 0.851 59 L CB 1.405 43.536 42.059 0.120 0.000 1.218 59 L HN 0.588 nan 8.230 nan 0.000 0.420 60 T N 4.256 118.914 114.554 0.173 0.000 2.744 60 T HA 0.250 4.600 4.350 -0.000 0.000 0.291 60 T C -0.003 174.680 174.700 -0.029 0.000 0.957 60 T CA -0.415 61.738 62.100 0.088 0.000 1.002 60 T CB 0.743 69.631 68.868 0.033 0.000 0.919 60 T HN 0.380 nan 8.240 nan 0.000 0.468 61 K N 2.680 122.947 120.400 -0.221 0.000 2.338 61 K HA 0.172 4.492 4.320 -0.000 0.000 0.290 61 K C -0.562 175.853 176.600 -0.308 0.000 1.069 61 K CA -0.415 55.491 56.287 -0.635 0.000 0.941 61 K CB 0.065 32.156 32.500 -0.682 0.000 1.023 61 K HN 0.663 nan 8.250 nan 0.000 0.477 62 C N 4.863 124.008 119.300 -0.259 0.000 2.252 62 C HA 0.113 4.573 4.460 -0.000 0.000 0.342 62 C C 1.689 176.595 174.990 -0.139 0.000 1.110 62 C CA -0.498 58.436 59.018 -0.141 0.000 1.581 62 C CB -0.409 27.277 27.740 -0.090 0.000 2.087 62 C HN 0.925 nan 8.230 nan 0.000 0.500 63 Q N 2.251 121.982 119.800 -0.115 0.000 2.033 63 Q HA -0.098 4.241 4.340 -0.000 0.000 0.196 63 Q C 1.895 177.853 176.000 -0.069 0.000 0.970 63 Q CA 1.646 57.392 55.803 -0.094 0.000 0.828 63 Q CB 0.106 28.798 28.738 -0.077 0.000 0.895 63 Q HN 0.793 nan 8.270 nan 0.000 0.440 64 N N 0.385 119.059 118.700 -0.044 0.000 2.061 64 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 64 N C 1.803 177.255 175.510 -0.096 0.000 1.030 64 N CA 1.288 54.318 53.050 -0.032 0.000 0.856 64 N CB -0.154 38.359 38.487 0.042 0.000 1.023 64 N HN 0.184 nan 8.380 nan 0.000 0.424 65 I N 0.781 121.297 120.570 -0.089 0.000 2.248 65 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 65 I C 1.938 177.970 176.117 -0.141 0.000 1.107 65 I CA 1.360 62.574 61.300 -0.143 0.000 1.373 65 I CB -0.313 37.645 38.000 -0.071 0.000 1.055 65 I HN 0.409 nan 8.210 nan 0.000 0.418 66 T N -1.382 113.110 114.554 -0.104 0.000 3.129 66 T HA 0.353 4.703 4.350 -0.000 0.000 0.251 66 T C 0.787 175.438 174.700 -0.082 0.000 1.117 66 T CA 0.063 62.110 62.100 -0.088 0.000 1.034 66 T CB -0.352 68.472 68.868 -0.073 0.000 0.968 66 T HN 0.255 nan 8.240 nan 0.000 0.526 67 A N 0.754 123.519 122.820 -0.091 0.000 2.565 67 A HA 0.476 4.796 4.320 -0.000 0.000 0.237 67 A C 1.727 179.271 177.584 -0.067 0.000 1.053 67 A CA 0.375 52.368 52.037 -0.073 0.000 0.755 67 A CB -1.116 17.840 19.000 -0.074 0.000 0.980 67 A HN 1.557 nan 8.150 nan 0.000 0.506 68 G N 1.217 109.987 108.800 -0.049 0.000 2.159 68 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.256 68 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.256 68 G C 0.466 175.343 174.900 -0.039 0.000 0.977 68 G CA 1.164 46.239 45.100 -0.041 0.000 0.652 68 G HN 2.528 nan 8.290 nan 0.000 0.531 69 T N -4.051 110.478 114.554 -0.041 0.000 2.838 69 T HA 0.707 5.057 4.350 -0.000 0.000 0.292 69 T C 0.323 175.004 174.700 -0.031 0.000 1.113 69 T CA -0.576 61.502 62.100 -0.037 0.000 1.008 69 T CB 2.012 70.853 68.868 -0.044 0.000 1.259 69 T HN 0.115 nan 8.240 nan 0.000 0.520 70 R N -0.013 120.471 120.500 -0.027 0.000 2.480 70 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 70 R C -0.238 176.051 176.300 -0.018 0.000 1.008 70 R CA -0.112 55.976 56.100 -0.020 0.000 1.090 70 R CB -0.082 30.209 30.300 -0.016 0.000 1.234 70 R HN 0.667 nan 8.270 nan 0.000 0.549 71 T N -0.008 114.531 114.554 -0.025 0.000 2.829 71 T HA 0.259 4.609 4.350 -0.000 0.000 0.282 71 T C -0.225 174.463 174.700 -0.021 0.000 0.990 71 T CA -0.157 61.930 62.100 -0.021 0.000 1.028 71 T CB 1.926 70.776 68.868 -0.031 0.000 0.951 71 T HN -0.089 nan 8.240 nan 0.000 0.460 72 T N 3.835 118.390 114.554 0.001 0.000 2.770 72 T HA 0.544 4.893 4.350 -0.000 0.000 0.283 72 T C -0.876 173.841 174.700 0.029 0.000 0.988 72 T CA -0.539 61.564 62.100 0.005 0.000 0.957 72 T CB 0.696 69.605 68.868 0.068 0.000 0.930 72 T HN 0.292 nan 8.240 nan 0.000 0.443 73 L N 4.692 125.889 121.223 -0.043 0.000 2.356 73 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 73 L C -1.652 175.168 176.870 -0.084 0.000 0.996 73 L CA -0.643 54.193 54.840 -0.007 0.000 0.822 73 L CB 0.824 42.867 42.059 -0.026 0.000 1.256 73 L HN 0.591 nan 8.230 nan 0.000 0.413 74 Y N 4.434 124.733 120.300 -0.003 0.000 2.528 74 Y HA 0.721 5.271 4.550 -0.000 0.000 0.335 74 Y C -0.546 175.361 175.900 0.011 0.000 1.093 74 Y CA -0.682 57.422 58.100 0.006 0.000 1.134 74 Y CB 1.972 40.439 38.460 0.011 0.000 1.253 74 Y HN 0.379 nan 8.280 nan 0.000 0.478 75 L N 2.375 123.707 121.223 0.181 0.000 2.409 75 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 75 L C -0.892 176.048 176.870 0.117 0.000 0.980 75 L CA -1.226 53.682 54.840 0.113 0.000 0.826 75 L CB 1.856 43.952 42.059 0.063 0.000 1.268 75 L HN 0.362 nan 8.230 nan 0.000 0.407 76 K N 2.256 122.716 120.400 0.100 0.000 2.349 76 K HA 0.113 4.433 4.320 -0.000 0.000 0.289 76 K C 0.215 176.859 176.600 0.073 0.000 1.064 76 K CA -0.091 56.250 56.287 0.090 0.000 0.947 76 K CB 0.339 32.892 32.500 0.087 0.000 1.007 76 K HN 0.237 nan 8.250 nan 0.000 0.478 77 R N 3.333 123.875 120.500 0.069 0.000 4.576 77 R HA 0.050 4.390 4.340 -0.000 0.000 0.185 77 R C 0.148 176.482 176.300 0.057 0.000 1.837 77 R CA 0.165 56.299 56.100 0.057 0.000 1.520 77 R CB -0.177 30.153 30.300 0.050 0.000 1.403 77 R HN 0.553 nan 8.270 nan 0.000 0.831 78 E N 0.527 120.767 120.200 0.068 0.000 2.418 78 E HA -0.135 4.214 4.350 -0.000 0.000 0.197 78 E C 0.719 177.366 176.600 0.078 0.000 1.026 78 E CA 0.674 57.124 56.400 0.084 0.000 0.862 78 E CB 0.126 29.894 29.700 0.114 0.000 0.799 78 E HN 0.587 nan 8.360 nan 0.000 0.518 79 D N -0.205 120.233 120.400 0.064 0.000 2.312 79 D HA -0.149 4.490 4.640 -0.000 0.000 0.211 79 D C 1.542 177.864 176.300 0.036 0.000 0.964 79 D CA 0.373 54.405 54.000 0.053 0.000 0.877 79 D CB -0.164 40.664 40.800 0.046 0.000 0.924 79 D HN 0.257 nan 8.370 nan 0.000 0.515 80 L N 0.190 121.434 121.223 0.034 0.000 2.592 80 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 80 L C 1.340 178.224 176.870 0.022 0.000 1.127 80 L CA -0.264 54.591 54.840 0.024 0.000 0.884 80 L CB 0.098 42.169 42.059 0.022 0.000 1.065 80 L HN 0.030 nan 8.230 nan 0.000 0.457 81 L N -0.041 121.199 121.223 0.028 0.000 2.472 81 L HA 0.063 4.403 4.340 -0.000 0.000 0.260 81 L C 0.772 177.659 176.870 0.029 0.000 1.209 81 L CA -0.082 54.774 54.840 0.027 0.000 0.817 81 L CB 0.627 42.708 42.059 0.035 0.000 1.106 81 L HN 0.174 nan 8.230 nan 0.000 0.479 82 H N 1.283 120.294 119.070 -0.099 0.000 2.886 82 H HA 0.075 4.631 4.556 -0.000 0.000 0.329 82 H C 0.851 176.123 175.328 -0.093 0.000 1.044 82 H CA 0.849 56.810 56.048 -0.146 0.000 1.456 82 H CB 0.669 30.251 29.762 -0.301 0.000 1.464 82 H HN 0.820 nan 8.280 nan 0.000 0.573 83 G N 2.718 111.253 108.800 -0.441 0.000 2.213 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 83 G C 1.050 175.862 174.900 -0.147 0.000 0.991 83 G CA 0.469 45.360 45.100 -0.347 0.000 0.629 83 G HN 1.605 nan 8.290 nan 0.000 0.517 84 G N -0.999 107.752 108.800 -0.081 0.000 2.179 84 G HA2 0.334 4.293 3.960 -0.000 0.000 0.260 84 G HA3 0.334 4.293 3.960 -0.000 0.000 0.260 84 G C 0.605 175.511 174.900 0.010 0.000 0.977 84 G CA 1.226 46.313 45.100 -0.022 0.000 0.641 84 G HN 2.542 nan 8.290 nan 0.000 0.533 85 A N -0.907 121.911 122.820 -0.004 0.000 2.606 85 A HA 0.727 5.046 4.320 -0.000 0.000 0.293 85 A C 0.847 178.433 177.584 0.004 0.000 1.082 85 A CA 0.538 52.597 52.037 0.037 0.000 0.685 85 A CB 0.258 19.255 19.000 -0.005 0.000 1.284 85 A HN 1.082 nan 8.150 nan 0.000 0.408 86 H N 0.502 119.592 119.070 0.033 0.000 2.489 86 H HA -0.067 4.488 4.556 -0.000 0.000 0.295 86 H C 1.114 176.481 175.328 0.066 0.000 1.082 86 H CA 1.749 57.825 56.048 0.046 0.000 1.295 86 H CB -0.162 29.625 29.762 0.043 0.000 1.380 86 H HN 0.704 nan 8.280 nan 0.000 0.548 87 K N 0.403 120.354 120.400 -0.749 0.000 2.218 87 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 87 K C 2.032 178.582 176.600 -0.085 0.000 1.046 87 K CA 1.774 57.812 56.287 -0.415 0.000 0.933 87 K CB 0.033 32.353 32.500 -0.300 0.000 0.728 87 K HN 0.301 nan 8.250 nan 0.000 0.454 88 T N 1.182 115.703 114.554 -0.054 0.000 2.833 88 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 88 T C 1.365 176.128 174.700 0.105 0.000 1.054 88 T CA 1.102 63.221 62.100 0.030 0.000 1.135 88 T CB -0.179 68.701 68.868 0.020 0.000 0.869 88 T HN 0.282 nan 8.240 nan 0.000 0.466 89 N N 1.106 119.877 118.700 0.117 0.000 2.039 89 N HA -0.098 4.641 4.740 -0.000 0.000 0.193 89 N C 2.003 177.694 175.510 0.302 0.000 1.044 89 N CA 0.870 54.034 53.050 0.191 0.000 0.847 89 N CB -0.516 38.081 38.487 0.185 0.000 1.030 89 N HN 0.326 nan 8.380 nan 0.000 0.422 90 Q N 1.267 121.226 119.800 0.265 0.000 2.029 90 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 90 Q C 2.214 178.353 176.000 0.233 0.000 0.999 90 Q CA 2.199 58.180 55.803 0.297 0.000 0.857 90 Q CB -0.504 28.363 28.738 0.215 0.000 0.926 90 Q HN 0.359 nan 8.270 nan 0.000 0.415 91 V N -1.280 118.742 119.914 0.181 0.000 2.392 91 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 91 V C 2.497 178.646 176.094 0.092 0.000 1.059 91 V CA 1.768 64.152 62.300 0.141 0.000 1.051 91 V CB -0.953 30.920 31.823 0.084 0.000 0.658 91 V HN 0.263 nan 8.190 nan 0.000 0.455 92 L N 1.245 122.535 121.223 0.112 0.000 2.017 92 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 92 L C 2.910 179.708 176.870 -0.119 0.000 1.073 92 L CA 1.943 56.835 54.840 0.087 0.000 0.745 92 L CB -1.245 40.956 42.059 0.236 0.000 0.894 92 L HN 0.496 nan 8.230 nan 0.000 0.432 93 G N -1.492 107.044 108.800 -0.441 0.000 2.402 93 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 93 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 93 G C 1.523 176.185 174.900 -0.396 0.000 1.162 93 G CA 0.243 44.559 45.100 -1.307 0.000 0.777 93 G HN 0.332 nan 8.290 nan 0.000 0.539 94 Q N -0.132 119.674 119.800 0.009 0.000 2.167 94 Q HA 0.004 4.343 4.340 -0.000 0.000 0.202 94 Q C 2.970 179.018 176.000 0.081 0.000 0.970 94 Q CA 1.036 56.969 55.803 0.216 0.000 0.855 94 Q CB -0.170 28.761 28.738 0.321 0.000 0.911 94 Q HN 0.488 nan 8.270 nan 0.000 0.438 95 A N 0.505 123.354 122.820 0.049 0.000 1.930 95 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 95 A C 1.967 179.554 177.584 0.005 0.000 1.175 95 A CA 0.847 52.905 52.037 0.035 0.000 0.627 95 A CB -0.509 18.502 19.000 0.018 0.000 0.815 95 A HN 0.310 nan 8.150 nan 0.000 0.443 96 L N -0.700 120.510 121.223 -0.021 0.000 2.141 96 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 96 L C 2.526 179.503 176.870 0.178 0.000 1.094 96 L CA 0.684 55.539 54.840 0.026 0.000 0.763 96 L CB -0.371 41.597 42.059 -0.151 0.000 0.908 96 L HN 0.393 nan 8.230 nan 0.000 0.437 97 L N -0.555 120.764 121.223 0.160 0.000 2.056 97 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 97 L C 2.851 179.678 176.870 -0.073 0.000 1.078 97 L CA 1.216 56.092 54.840 0.060 0.000 0.749 97 L CB -0.529 41.545 42.059 0.025 0.000 0.901 97 L HN 0.251 nan 8.230 nan 0.000 0.433 98 A N -0.237 122.492 122.820 -0.152 0.000 1.908 98 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 98 A C 2.328 179.913 177.584 0.001 0.000 1.181 98 A CA 1.961 53.926 52.037 -0.120 0.000 0.627 98 A CB -0.406 18.584 19.000 -0.017 0.000 0.818 98 A HN 0.295 nan 8.150 nan 0.000 0.445 99 K N -0.905 119.506 120.400 0.020 0.000 2.097 99 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 99 K C 2.368 178.992 176.600 0.039 0.000 1.050 99 K CA 1.100 57.407 56.287 0.033 0.000 0.938 99 K CB -0.150 32.367 32.500 0.028 0.000 0.718 99 K HN 0.405 nan 8.250 nan 0.000 0.442 100 R N 0.157 120.688 120.500 0.053 0.000 2.120 100 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 100 R C 1.916 178.230 176.300 0.023 0.000 1.123 100 R CA 1.399 57.528 56.100 0.048 0.000 0.975 100 R CB -0.048 30.279 30.300 0.045 0.000 0.866 100 R HN 0.215 nan 8.270 nan 0.000 0.446 101 M N -1.166 118.445 119.600 0.018 0.000 2.595 101 M HA 0.058 4.537 4.480 -0.000 0.000 0.248 101 M C 0.838 177.163 176.300 0.041 0.000 1.119 101 M CA 1.028 56.344 55.300 0.027 0.000 1.079 101 M CB 0.836 33.456 32.600 0.033 0.000 1.472 101 M HN 0.482 nan 8.290 nan 0.000 0.501 102 G N 0.899 109.723 108.800 0.039 0.000 2.157 102 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.248 102 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.248 102 G C 0.098 175.029 174.900 0.051 0.000 0.979 102 G CA 0.051 45.174 45.100 0.039 0.000 0.650 102 G HN 0.399 nan 8.290 nan 0.000 0.529 103 K N 0.587 121.027 120.400 0.068 0.000 2.185 103 K HA 0.587 4.907 4.320 -0.000 0.000 0.271 103 K C 1.242 177.889 176.600 0.078 0.000 1.013 103 K CA 0.346 56.690 56.287 0.095 0.000 0.943 103 K CB 0.730 33.318 32.500 0.146 0.000 0.998 103 K HN 0.386 nan 8.250 nan 0.000 0.468 104 S N 1.059 116.806 115.700 0.079 0.000 3.009 104 S HA 0.239 4.709 4.470 -0.000 0.000 0.254 104 S C -0.322 174.318 174.600 0.066 0.000 1.004 104 S CA -0.639 57.596 58.200 0.060 0.000 1.119 104 S CB 0.250 63.474 63.200 0.040 0.000 1.075 104 S HN 0.599 nan 8.310 nan 0.000 0.618 105 E N 0.863 121.121 120.200 0.098 0.000 2.293 105 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 105 E C -1.483 175.196 176.600 0.132 0.000 0.879 105 E CA -0.775 55.684 56.400 0.098 0.000 0.756 105 E CB 1.473 31.236 29.700 0.104 0.000 1.208 105 E HN 0.207 nan 8.360 nan 0.000 0.428 106 I N 3.908 124.538 120.570 0.101 0.000 2.545 106 I HA 0.459 4.628 4.170 -0.000 0.000 0.292 106 I C -0.480 175.680 176.117 0.072 0.000 1.040 106 I CA -0.616 60.745 61.300 0.102 0.000 1.068 106 I CB 1.665 39.715 38.000 0.083 0.000 1.251 106 I HN 0.529 nan 8.210 nan 0.000 0.424 107 I N 4.410 125.023 120.570 0.070 0.000 2.465 107 I HA 0.701 4.871 4.170 -0.000 0.000 0.291 107 I C -0.191 176.033 176.117 0.178 0.000 1.014 107 I CA -0.512 60.853 61.300 0.108 0.000 1.093 107 I CB 2.178 40.231 38.000 0.089 0.000 1.267 107 I HN 0.651 nan 8.210 nan 0.000 0.431 108 A N 5.343 128.271 122.820 0.181 0.000 2.455 108 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 108 A C -0.934 176.815 177.584 0.275 0.000 1.040 108 A CA -0.587 51.589 52.037 0.231 0.000 0.697 108 A CB 1.755 20.790 19.000 0.057 0.000 1.265 108 A HN 0.692 nan 8.150 nan 0.000 0.407 109 E N 1.512 121.933 120.200 0.368 0.000 2.231 109 E HA 0.620 4.969 4.350 -0.000 0.000 0.277 109 E C -1.097 175.660 176.600 0.261 0.000 0.999 109 E CA -0.052 56.522 56.400 0.290 0.000 0.827 109 E CB 1.561 31.440 29.700 0.298 0.000 1.101 109 E HN 0.564 nan 8.360 nan 0.000 0.393 110 T N 1.781 116.435 114.554 0.166 0.000 2.932 110 T HA 0.554 4.904 4.350 -0.000 0.000 0.318 110 T C 0.009 174.757 174.700 0.079 0.000 1.265 110 T CA 0.095 62.275 62.100 0.133 0.000 1.036 110 T CB 1.320 70.248 68.868 0.099 0.000 1.209 110 T HN 0.533 nan 8.240 nan 0.000 0.484 111 G N 1.291 110.131 108.800 0.067 0.000 2.764 111 G HA2 0.444 4.404 3.960 -0.000 0.000 0.218 111 G HA3 0.444 4.404 3.960 -0.000 0.000 0.218 111 G C 1.505 176.424 174.900 0.032 0.000 1.304 111 G CA 0.591 45.717 45.100 0.044 0.000 0.847 111 G HN 0.929 nan 8.290 nan 0.000 0.610 112 A N -0.309 122.531 122.820 0.033 0.000 2.206 112 A HA 0.429 4.749 4.320 -0.000 0.000 0.211 112 A C 2.011 179.606 177.584 0.019 0.000 1.158 112 A CA 1.573 53.624 52.037 0.023 0.000 0.761 112 A CB -0.571 18.443 19.000 0.023 0.000 0.801 112 A HN 1.852 nan 8.150 nan 0.000 0.473 113 G N -1.814 107.001 108.800 0.026 0.000 2.175 113 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.244 113 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.244 113 G C 1.070 175.971 174.900 0.001 0.000 0.982 113 G CA 0.632 45.738 45.100 0.012 0.000 0.641 113 G HN 0.334 nan 8.290 nan 0.000 0.527 114 Q N -0.163 119.647 119.800 0.016 0.000 2.123 114 Q HA -0.025 4.314 4.340 -0.000 0.000 0.199 114 Q C 2.004 178.007 176.000 0.004 0.000 0.966 114 Q CA 2.155 57.959 55.803 0.001 0.000 0.845 114 Q CB -0.265 28.479 28.738 0.010 0.000 0.907 114 Q HN 0.809 nan 8.270 nan 0.000 0.439 115 H N -0.675 118.367 119.070 -0.046 0.000 2.428 115 H HA 0.006 4.562 4.556 -0.000 0.000 0.296 115 H C 1.732 177.039 175.328 -0.035 0.000 1.062 115 H CA 1.792 57.809 56.048 -0.052 0.000 1.350 115 H CB -0.247 29.487 29.762 -0.046 0.000 1.403 115 H HN 0.285 nan 8.280 nan 0.000 0.533 116 G N -0.195 108.531 108.800 -0.124 0.000 2.402 116 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.216 116 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.216 116 G C 1.832 176.637 174.900 -0.158 0.000 1.162 116 G CA 0.987 45.993 45.100 -0.156 0.000 0.777 116 G HN 0.367 nan 8.290 nan 0.000 0.539 117 V N 1.615 121.460 119.914 -0.115 0.000 2.295 117 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 117 V C 3.346 179.365 176.094 -0.125 0.000 1.049 117 V CA 2.102 64.339 62.300 -0.105 0.000 1.024 117 V CB -0.895 30.876 31.823 -0.088 0.000 0.648 117 V HN 0.479 nan 8.190 nan 0.000 0.447 118 A N -0.405 122.327 122.820 -0.147 0.000 1.865 118 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 118 A C 2.492 179.994 177.584 -0.138 0.000 1.191 118 A CA 2.465 54.423 52.037 -0.132 0.000 0.623 118 A CB -0.877 18.054 19.000 -0.116 0.000 0.826 118 A HN 0.510 nan 8.150 nan 0.000 0.444 119 S N -0.216 115.326 115.700 -0.263 0.000 2.370 119 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 119 S C 2.287 176.823 174.600 -0.107 0.000 1.033 119 S CA 1.270 59.341 58.200 -0.216 0.000 1.011 119 S CB -0.500 62.499 63.200 -0.335 0.000 0.852 119 S HN 0.815 nan 8.310 nan 0.000 0.457 120 A N 1.826 124.580 122.820 -0.109 0.000 1.902 120 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 120 A C 2.198 179.761 177.584 -0.035 0.000 1.181 120 A CA 1.682 53.677 52.037 -0.071 0.000 0.623 120 A CB -0.746 18.205 19.000 -0.081 0.000 0.818 120 A HN 0.543 nan 8.150 nan 0.000 0.443 121 L N -1.958 119.254 121.223 -0.017 0.000 2.109 121 L HA 0.201 4.540 4.340 -0.000 0.000 0.207 121 L C 2.382 179.303 176.870 0.084 0.000 1.086 121 L CA 2.019 56.894 54.840 0.057 0.000 0.760 121 L CB -1.174 40.937 42.059 0.087 0.000 0.910 121 L HN 0.172 nan 8.230 nan 0.000 0.437 122 A N 0.040 122.893 122.820 0.054 0.000 1.898 122 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 122 A C 2.418 179.996 177.584 -0.011 0.000 1.181 122 A CA 1.924 53.982 52.037 0.035 0.000 0.620 122 A CB -0.978 18.045 19.000 0.038 0.000 0.819 122 A HN 0.549 nan 8.150 nan 0.000 0.442 123 S N -0.142 115.553 115.700 -0.009 0.000 2.406 123 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 123 S C 2.259 176.846 174.600 -0.022 0.000 1.020 123 S CA 0.974 59.166 58.200 -0.012 0.000 0.965 123 S CB -0.363 62.831 63.200 -0.010 0.000 0.798 123 S HN 0.768 nan 8.310 nan 0.000 0.488 124 A N 1.592 124.400 122.820 -0.020 0.000 1.855 124 A HA -0.011 4.308 4.320 -0.000 0.000 0.215 124 A C 2.114 179.672 177.584 -0.043 0.000 1.191 124 A CA 1.306 53.329 52.037 -0.022 0.000 0.613 124 A CB -0.807 18.190 19.000 -0.006 0.000 0.829 124 A HN 0.415 nan 8.150 nan 0.000 0.442 125 L N -0.470 120.712 121.223 -0.067 0.000 2.079 125 L HA -0.038 4.301 4.340 -0.000 0.000 0.210 125 L C 1.585 178.368 176.870 -0.145 0.000 1.081 125 L CA 1.735 56.479 54.840 -0.161 0.000 0.752 125 L CB -0.228 41.613 42.059 -0.363 0.000 0.896 125 L HN 0.378 nan 8.230 nan 0.000 0.433 126 L N -0.523 120.638 121.223 -0.104 0.000 2.741 126 L HA 0.357 4.697 4.340 -0.000 0.000 0.237 126 L C 1.164 178.007 176.870 -0.046 0.000 1.178 126 L CA 0.234 55.025 54.840 -0.081 0.000 0.973 126 L CB -0.626 41.389 42.059 -0.072 0.000 1.255 126 L HN 0.419 nan 8.230 nan 0.000 0.498 127 G N 1.265 110.042 108.800 -0.040 0.000 2.273 127 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 127 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 127 G C -0.115 174.780 174.900 -0.009 0.000 1.047 127 G CA 0.177 45.263 45.100 -0.023 0.000 0.869 127 G HN 0.292 nan 8.290 nan 0.000 0.502 128 L N -1.029 120.191 121.223 -0.004 0.000 2.331 128 L HA 0.550 4.889 4.340 -0.000 0.000 0.275 128 L C 0.770 177.645 176.870 0.009 0.000 1.022 128 L CA -0.986 53.862 54.840 0.013 0.000 0.812 128 L CB 1.595 43.670 42.059 0.027 0.000 1.257 128 L HN 0.014 nan 8.230 nan 0.000 0.435 129 K N 1.317 121.728 120.400 0.018 0.000 2.285 129 K HA 0.284 4.603 4.320 -0.000 0.000 0.286 129 K C -1.065 175.542 176.600 0.012 0.000 1.072 129 K CA -0.319 55.975 56.287 0.011 0.000 0.913 129 K CB 0.975 33.486 32.500 0.017 0.000 1.067 129 K HN 0.531 nan 8.250 nan 0.000 0.479 130 C N 4.684 123.979 119.300 -0.008 0.000 2.303 130 C HA 0.496 4.956 4.460 -0.000 0.000 0.326 130 C C -0.432 174.530 174.990 -0.046 0.000 1.285 130 C CA -0.706 58.300 59.018 -0.019 0.000 1.675 130 C CB 0.162 27.883 27.740 -0.031 0.000 2.289 130 C HN 0.886 nan 8.230 nan 0.000 0.512 131 R N 5.073 125.540 120.500 -0.055 0.000 2.393 131 R HA 0.755 5.095 4.340 -0.000 0.000 0.315 131 R C -1.293 174.899 176.300 -0.180 0.000 0.952 131 R CA -0.344 55.676 56.100 -0.133 0.000 0.842 131 R CB 0.851 31.093 30.300 -0.096 0.000 1.163 131 R HN 0.800 nan 8.270 nan 0.000 0.450 132 I N 4.218 124.633 120.570 -0.258 0.000 2.465 132 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 132 I C -1.015 174.911 176.117 -0.318 0.000 1.014 132 I CA -0.865 60.318 61.300 -0.194 0.000 1.093 132 I CB 1.734 39.674 38.000 -0.100 0.000 1.267 132 I HN 0.553 nan 8.210 nan 0.000 0.431 133 Y N 6.224 126.535 120.300 0.018 0.000 2.330 133 Y HA 0.628 5.177 4.550 -0.000 0.000 0.336 133 Y C 0.054 175.958 175.900 0.007 0.000 1.036 133 Y CA -0.481 57.624 58.100 0.009 0.000 1.125 133 Y CB 1.796 40.259 38.460 0.005 0.000 1.194 133 Y HN 0.401 nan 8.280 nan 0.000 0.469 134 M N 2.240 121.916 119.600 0.128 0.000 2.271 134 M HA 0.469 4.949 4.480 -0.000 0.000 0.285 134 M C -0.155 176.154 176.300 0.014 0.000 1.059 134 M CA -0.656 54.679 55.300 0.058 0.000 0.940 134 M CB 1.518 34.130 32.600 0.020 0.000 1.636 134 M HN 0.846 nan 8.290 nan 0.000 0.460 135 G N 2.186 110.985 108.800 -0.002 0.000 2.265 135 G HA2 0.286 4.246 3.960 -0.000 0.000 0.240 135 G HA3 0.286 4.246 3.960 -0.000 0.000 0.240 135 G C 0.864 175.705 174.900 -0.098 0.000 1.270 135 G CA 0.391 45.460 45.100 -0.050 0.000 0.901 135 G HN 1.057 nan 8.290 nan 0.000 0.507 136 A N 2.809 125.498 122.820 -0.218 0.000 1.958 136 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 136 A C 2.283 179.802 177.584 -0.108 0.000 1.178 136 A CA 2.101 53.975 52.037 -0.272 0.000 0.642 136 A CB -0.314 18.325 19.000 -0.602 0.000 0.816 136 A HN 0.679 nan 8.150 nan 0.000 0.453 137 K N -1.005 119.354 120.400 -0.069 0.000 2.148 137 K HA -0.138 4.181 4.320 -0.000 0.000 0.204 137 K C 1.057 177.649 176.600 -0.013 0.000 1.050 137 K CA 1.352 57.625 56.287 -0.023 0.000 0.942 137 K CB -0.083 32.411 32.500 -0.011 0.000 0.724 137 K HN 0.456 nan 8.250 nan 0.000 0.446 138 D N -0.187 120.201 120.400 -0.019 0.000 2.213 138 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 138 D C 1.800 178.096 176.300 -0.007 0.000 0.961 138 D CA 0.642 54.639 54.000 -0.006 0.000 0.853 138 D CB 0.171 40.971 40.800 -0.000 0.000 0.967 138 D HN -0.036 nan 8.370 nan 0.000 0.496 139 V N 1.339 121.241 119.914 -0.019 0.000 2.427 139 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 139 V C 2.425 178.518 176.094 -0.001 0.000 1.051 139 V CA 1.304 63.598 62.300 -0.011 0.000 1.048 139 V CB -0.215 31.595 31.823 -0.022 0.000 0.666 139 V HN 0.109 nan 8.190 nan 0.000 0.456 140 E N 0.047 120.245 120.200 -0.002 0.000 2.152 140 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 140 E C 2.412 179.016 176.600 0.007 0.000 0.983 140 E CA 0.891 57.295 56.400 0.007 0.000 0.818 140 E CB -0.013 29.694 29.700 0.012 0.000 0.758 140 E HN 0.466 nan 8.360 nan 0.000 0.467 141 R N -0.239 120.265 120.500 0.006 0.000 2.161 141 R HA -0.001 4.338 4.340 -0.000 0.000 0.213 141 R C 0.661 176.962 176.300 0.002 0.000 1.055 141 R CA 0.515 56.620 56.100 0.010 0.000 0.996 141 R CB 0.304 30.613 30.300 0.015 0.000 0.901 141 R HN -0.121 nan 8.270 nan 0.000 0.456 142 Q N -0.424 119.376 119.800 -0.000 0.000 2.647 142 Q HA 0.251 4.590 4.340 -0.000 0.000 0.400 142 Q C 0.245 176.244 176.000 -0.002 0.000 0.959 142 Q CA -0.075 55.725 55.803 -0.005 0.000 1.079 142 Q CB 1.065 29.803 28.738 0.001 0.000 1.351 142 Q HN -0.005 nan 8.270 nan 0.000 0.411 143 S N 1.059 116.753 115.700 -0.009 0.000 2.359 143 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 143 S C -0.885 173.728 174.600 0.021 0.000 1.035 143 S CA 1.460 59.660 58.200 -0.001 0.000 1.018 143 S CB -0.313 62.872 63.200 -0.026 0.000 0.876 143 S HN 0.494 nan 8.310 nan 0.000 0.448 144 P HA -0.002 nan 4.420 nan 0.000 0.217 144 P C 1.004 178.334 177.300 0.050 0.000 1.150 144 P CA 0.897 64.008 63.100 0.020 0.000 0.832 144 P CB -0.051 31.618 31.700 -0.051 0.000 0.787 145 N N -0.949 117.761 118.700 0.016 0.000 2.216 145 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 145 N C 1.713 177.234 175.510 0.017 0.000 1.017 145 N CA 0.803 53.856 53.050 0.006 0.000 0.861 145 N CB -0.994 37.489 38.487 -0.008 0.000 0.986 145 N HN -0.025 nan 8.380 nan 0.000 0.428 146 V N 0.724 120.662 119.914 0.039 0.000 2.343 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 146 V C 1.945 178.092 176.094 0.088 0.000 1.051 146 V CA 1.318 63.646 62.300 0.047 0.000 1.036 146 V CB -0.624 31.231 31.823 0.054 0.000 0.654 146 V HN 0.215 nan 8.190 nan 0.000 0.451 147 F N 0.381 120.311 119.950 -0.032 0.000 2.234 147 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 147 F C 2.615 178.398 175.800 -0.028 0.000 1.087 147 F CA 1.418 59.401 58.000 -0.028 0.000 1.340 147 F CB -0.031 38.953 39.000 -0.028 0.000 1.031 147 F HN -0.063 nan 8.300 nan 0.000 0.500 148 R N -0.214 120.256 120.500 -0.049 0.000 2.073 148 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 148 R C 2.334 178.538 176.300 -0.159 0.000 1.134 148 R CA 1.930 57.954 56.100 -0.128 0.000 0.952 148 R CB -0.390 29.881 30.300 -0.048 0.000 0.850 148 R HN 0.325 nan 8.270 nan 0.000 0.433 149 M N -0.396 119.140 119.600 -0.106 0.000 2.080 149 M HA -0.232 4.247 4.480 -0.000 0.000 0.260 149 M C 2.297 178.524 176.300 -0.122 0.000 1.068 149 M CA 1.793 57.034 55.300 -0.098 0.000 1.109 149 M CB -0.077 32.482 32.600 -0.068 0.000 1.342 149 M HN 0.031 nan 8.290 nan 0.000 0.405 150 R N -0.440 119.974 120.500 -0.142 0.000 2.115 150 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 150 R C 1.862 178.028 176.300 -0.223 0.000 1.111 150 R CA 0.942 56.953 56.100 -0.148 0.000 0.976 150 R CB -0.240 30.001 30.300 -0.099 0.000 0.870 150 R HN 0.225 nan 8.270 nan 0.000 0.445 151 L N -0.086 120.918 121.223 -0.366 0.000 2.291 151 L HA 0.033 4.372 4.340 -0.000 0.000 0.214 151 L C 1.368 178.118 176.870 -0.199 0.000 1.120 151 L CA 1.587 56.199 54.840 -0.379 0.000 0.799 151 L CB 0.016 41.740 42.059 -0.558 0.000 0.925 151 L HN 0.163 nan 8.230 nan 0.000 0.446 152 M N -1.768 117.740 119.600 -0.153 0.000 2.549 152 M HA 0.243 4.723 4.480 -0.000 0.000 0.273 152 M C 1.251 177.508 176.300 -0.072 0.000 1.213 152 M CA 0.532 55.778 55.300 -0.089 0.000 0.976 152 M CB 0.140 32.698 32.600 -0.070 0.000 1.457 152 M HN 0.328 nan 8.290 nan 0.000 0.485 153 G N 0.224 108.975 108.800 -0.083 0.000 2.225 153 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 153 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 153 G C 0.281 175.145 174.900 -0.060 0.000 0.988 153 G CA 0.116 45.179 45.100 -0.062 0.000 0.625 153 G HN 0.683 nan 8.290 nan 0.000 0.527 154 A N 0.255 123.034 122.820 -0.069 0.000 2.407 154 A HA 0.563 4.883 4.320 -0.000 0.000 0.248 154 A C 0.448 177.989 177.584 -0.071 0.000 1.082 154 A CA 0.445 52.441 52.037 -0.069 0.000 0.785 154 A CB 0.347 19.301 19.000 -0.076 0.000 1.020 154 A HN 0.470 nan 8.150 nan 0.000 0.489 155 E N 1.458 121.611 120.200 -0.078 0.000 2.152 155 E HA 0.410 4.760 4.350 -0.000 0.000 0.285 155 E C -1.162 175.368 176.600 -0.117 0.000 1.043 155 E CA -0.278 56.071 56.400 -0.086 0.000 0.839 155 E CB 0.780 30.424 29.700 -0.093 0.000 1.069 155 E HN 0.404 nan 8.360 nan 0.000 0.399 156 V N 6.659 126.519 119.914 -0.089 0.000 2.394 156 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 156 V C 0.042 176.080 176.094 -0.093 0.000 1.031 156 V CA -0.513 61.731 62.300 -0.093 0.000 0.881 156 V CB 1.143 32.939 31.823 -0.045 0.000 0.982 156 V HN 0.548 nan 8.190 nan 0.000 0.451 157 I N 6.771 127.255 120.570 -0.144 0.000 2.411 157 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 157 I C -2.636 173.499 176.117 0.030 0.000 1.012 157 I CA -2.006 59.245 61.300 -0.081 0.000 1.119 157 I CB 2.122 39.991 38.000 -0.218 0.000 1.261 157 I HN 0.411 nan 8.210 nan 0.000 0.448 158 P HA 0.097 nan 4.420 nan 0.000 0.271 158 P C -0.631 176.662 177.300 -0.012 0.000 1.220 158 P CA -0.127 62.956 63.100 -0.029 0.000 0.768 158 P CB 0.798 32.466 31.700 -0.053 0.000 0.848 159 V N 5.020 124.890 119.914 -0.073 0.000 2.328 159 V HA 0.125 4.245 4.120 -0.000 0.000 0.278 159 V C 1.132 177.146 176.094 -0.134 0.000 1.021 159 V CA -0.150 62.145 62.300 -0.008 0.000 0.838 159 V CB 0.360 32.204 31.823 0.035 0.000 0.999 159 V HN 0.687 nan 8.190 nan 0.000 0.447 160 H N 1.525 120.617 119.070 0.038 0.000 2.553 160 H HA 0.107 4.662 4.556 -0.000 0.000 0.265 160 H C 1.279 176.615 175.328 0.012 0.000 0.964 160 H CA 0.290 56.352 56.048 0.024 0.000 1.156 160 H CB 0.673 30.449 29.762 0.023 0.000 1.411 160 H HN 0.660 nan 8.280 nan 0.000 0.558 161 S N 0.048 115.810 115.700 0.103 0.000 2.593 161 S HA 0.402 4.871 4.470 -0.000 0.000 0.269 161 S C 1.305 175.917 174.600 0.021 0.000 1.334 161 S CA 0.002 58.234 58.200 0.054 0.000 1.015 161 S CB 1.942 65.162 63.200 0.035 0.000 0.912 161 S HN 0.581 nan 8.310 nan 0.000 0.541 162 G N 1.882 110.686 108.800 0.008 0.000 2.591 162 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.298 162 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.298 162 G C 0.854 175.747 174.900 -0.012 0.000 1.195 162 G CA 0.942 46.035 45.100 -0.013 0.000 0.989 162 G HN 2.062 nan 8.290 nan 0.000 0.551 163 S N 0.561 116.246 115.700 -0.025 0.000 2.605 163 S HA 0.538 5.008 4.470 -0.000 0.000 0.217 163 S C 1.532 176.121 174.600 -0.017 0.000 0.958 163 S CA 1.303 59.489 58.200 -0.023 0.000 0.919 163 S CB 0.160 63.339 63.200 -0.036 0.000 0.780 163 S HN 2.591 nan 8.310 nan 0.000 0.507 164 A N 0.703 123.513 122.820 -0.017 0.000 2.640 164 A HA -0.099 4.221 4.320 -0.000 0.000 0.300 164 A C 0.799 178.360 177.584 -0.038 0.000 1.499 164 A CA 1.051 53.067 52.037 -0.035 0.000 0.759 164 A CB -2.534 16.443 19.000 -0.038 0.000 1.048 164 A HN 1.361 nan 8.150 nan 0.000 0.450 165 T N -4.461 110.075 114.554 -0.030 0.000 2.591 165 T HA 0.692 5.042 4.350 -0.000 0.000 0.274 165 T C 1.152 175.840 174.700 -0.019 0.000 0.945 165 T CA -0.164 61.923 62.100 -0.022 0.000 1.087 165 T CB 0.531 69.388 68.868 -0.018 0.000 1.416 165 T HN 0.569 nan 8.240 nan 0.000 0.514 166 L N 1.104 122.320 121.223 -0.012 0.000 1.991 166 L HA -0.214 4.125 4.340 -0.000 0.000 0.221 166 L C 2.968 179.811 176.870 -0.046 0.000 1.079 166 L CA 2.377 57.211 54.840 -0.009 0.000 0.778 166 L CB -0.600 41.467 42.059 0.014 0.000 0.893 166 L HN 0.865 nan 8.230 nan 0.000 0.437 167 K N -0.176 120.184 120.400 -0.067 0.000 2.071 167 K HA -0.286 4.034 4.320 -0.000 0.000 0.217 167 K C 1.608 178.191 176.600 -0.028 0.000 1.054 167 K CA 2.484 58.733 56.287 -0.063 0.000 0.937 167 K CB -0.196 32.252 32.500 -0.086 0.000 0.719 167 K HN 0.523 nan 8.250 nan 0.000 0.454 168 D N -0.541 119.840 120.400 -0.032 0.000 2.183 168 D HA -0.112 4.527 4.640 -0.000 0.000 0.203 168 D C 1.790 178.070 176.300 -0.032 0.000 0.969 168 D CA 1.109 55.095 54.000 -0.023 0.000 0.842 168 D CB -0.027 40.760 40.800 -0.023 0.000 0.957 168 D HN 0.386 nan 8.370 nan 0.000 0.484 169 A N 0.968 123.774 122.820 -0.022 0.000 1.898 169 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 169 A C 2.551 180.114 177.584 -0.035 0.000 1.181 169 A CA 0.891 52.931 52.037 0.006 0.000 0.620 169 A CB -0.884 18.150 19.000 0.056 0.000 0.819 169 A HN 0.301 nan 8.150 nan 0.000 0.442 170 C N -0.291 118.968 119.300 -0.069 0.000 2.413 170 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 170 C C 2.628 177.587 174.990 -0.051 0.000 1.236 170 C CA 1.171 60.119 59.018 -0.116 0.000 1.735 170 C CB -1.917 25.494 27.740 -0.548 0.000 2.031 170 C HN 0.719 nan 8.230 nan 0.000 0.474 171 N N 0.577 119.258 118.700 -0.032 0.000 2.018 171 N HA -0.222 4.517 4.740 -0.000 0.000 0.196 171 N C 1.728 177.180 175.510 -0.097 0.000 1.043 171 N CA 1.514 54.571 53.050 0.011 0.000 0.856 171 N CB -0.280 38.228 38.487 0.034 0.000 1.042 171 N HN 0.458 nan 8.380 nan 0.000 0.423 172 E N 0.957 121.039 120.200 -0.197 0.000 2.130 172 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 172 E C 1.801 178.032 176.600 -0.614 0.000 0.998 172 E CA 1.387 57.538 56.400 -0.415 0.000 0.806 172 E CB -0.275 29.088 29.700 -0.561 0.000 0.738 172 E HN 0.401 nan 8.360 nan 0.000 0.459 173 A N -0.072 122.430 122.820 -0.530 0.000 1.902 173 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 173 A C 2.260 179.578 177.584 -0.443 0.000 1.181 173 A CA 1.356 53.097 52.037 -0.492 0.000 0.623 173 A CB -0.609 18.118 19.000 -0.455 0.000 0.818 173 A HN 0.317 nan 8.150 nan 0.000 0.443 174 L N -1.485 119.558 121.223 -0.300 0.000 2.217 174 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 174 L C 2.793 179.677 176.870 0.023 0.000 1.107 174 L CA 0.950 55.751 54.840 -0.066 0.000 0.783 174 L CB -0.359 41.733 42.059 0.055 0.000 0.919 174 L HN 0.337 nan 8.230 nan 0.000 0.442 175 R N -0.107 120.364 120.500 -0.048 0.000 2.062 175 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 175 R C 2.106 178.416 176.300 0.016 0.000 1.136 175 R CA 1.681 57.769 56.100 -0.020 0.000 0.948 175 R CB -0.317 29.942 30.300 -0.069 0.000 0.845 175 R HN 0.253 nan 8.270 nan 0.000 0.430 176 D N -0.136 120.247 120.400 -0.029 0.000 2.106 176 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 176 D C 1.605 178.026 176.300 0.202 0.000 0.997 176 D CA 1.119 55.163 54.000 0.073 0.000 0.834 176 D CB -0.264 40.588 40.800 0.086 0.000 0.956 176 D HN 0.201 nan 8.370 nan 0.000 0.448 177 W N 1.762 123.046 121.300 -0.026 0.000 2.350 177 W HA -0.162 4.498 4.660 -0.000 0.000 0.289 177 W C 2.670 179.300 176.519 0.184 0.000 1.215 177 W CA 2.497 59.879 57.345 0.062 0.000 1.236 177 W CB -0.917 28.526 29.460 -0.027 0.000 1.130 177 W HN 0.142 nan 8.180 nan 0.000 0.541 178 S N -1.390 114.419 115.700 0.181 0.000 2.500 178 S HA -0.008 4.461 4.470 -0.000 0.000 0.239 178 S C 1.710 176.446 174.600 0.226 0.000 0.989 178 S CA 1.246 59.490 58.200 0.073 0.000 0.951 178 S CB -0.545 62.674 63.200 0.031 0.000 0.759 178 S HN 0.252 nan 8.310 nan 0.000 0.523 179 G N 0.111 109.050 108.800 0.231 0.000 3.443 179 G HA2 0.326 4.286 3.960 -0.000 0.000 0.252 179 G HA3 0.326 4.286 3.960 -0.000 0.000 0.252 179 G C 0.790 175.710 174.900 0.033 0.000 1.015 179 G CA 0.354 45.549 45.100 0.158 0.000 0.891 179 G HN 0.678 nan 8.290 nan 0.000 0.510 180 S N -0.417 115.337 115.700 0.090 0.000 2.733 180 S HA 0.068 4.538 4.470 -0.000 0.000 0.247 180 S C 1.856 176.470 174.600 0.023 0.000 1.043 180 S CA 0.246 58.468 58.200 0.036 0.000 1.066 180 S CB -0.662 62.636 63.200 0.163 0.000 1.045 180 S HN 0.478 nan 8.310 nan 0.000 0.586 181 Y N 1.726 122.055 120.300 0.048 0.000 2.283 181 Y HA -0.014 4.536 4.550 -0.001 0.000 0.285 181 Y C 1.864 177.817 175.900 0.088 0.000 1.176 181 Y CA 1.472 59.559 58.100 -0.023 0.000 1.229 181 Y CB -0.850 37.275 38.460 -0.557 0.000 0.975 181 Y HN 0.297 nan 8.280 nan 0.000 0.537 182 E N 0.241 120.131 120.200 -0.518 0.000 2.204 182 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 182 E C 1.596 178.167 176.600 -0.048 0.000 0.989 182 E CA 1.723 57.961 56.400 -0.270 0.000 0.824 182 E CB 0.040 29.500 29.700 -0.401 0.000 0.756 182 E HN 0.773 nan 8.360 nan 0.000 0.477 183 T N -3.565 110.989 114.554 -0.001 0.000 2.975 183 T HA 0.477 4.827 4.350 -0.000 0.000 0.261 183 T C 0.213 174.996 174.700 0.138 0.000 0.984 183 T CA -0.107 62.029 62.100 0.059 0.000 0.911 183 T CB 0.970 69.855 68.868 0.029 0.000 1.127 183 T HN 0.072 nan 8.240 nan 0.000 0.514 184 A N 1.321 124.274 122.820 0.221 0.000 2.374 184 A HA 0.686 5.005 4.320 -0.000 0.000 0.317 184 A C -0.997 176.882 177.584 0.492 0.000 1.094 184 A CA -0.814 51.402 52.037 0.298 0.000 0.765 184 A CB 1.014 20.173 19.000 0.265 0.000 1.268 184 A HN 0.539 nan 8.150 nan 0.000 0.438 185 H N 1.452 120.682 119.070 0.267 0.000 2.472 185 H HA 0.413 4.968 4.556 -0.001 0.000 0.338 185 H C -1.790 173.518 175.328 -0.033 0.000 1.133 185 H CA -0.396 55.793 56.048 0.235 0.000 1.216 185 H CB 1.194 31.062 29.762 0.177 0.000 1.497 185 H HN 0.638 nan 8.280 nan 0.000 0.500 186 Y N 6.014 125.504 120.300 -1.350 0.000 2.477 186 Y HA 0.166 4.716 4.550 -0.000 0.000 0.349 186 Y C -0.318 174.942 175.900 -1.066 0.000 0.977 186 Y CA -1.054 56.255 58.100 -1.319 0.000 1.214 186 Y CB 0.277 37.549 38.460 -1.981 0.000 1.124 186 Y HN 0.630 nan 8.280 nan 0.000 0.521 187 M N 8.536 127.812 119.600 -0.541 0.000 2.974 187 M HA 0.195 4.675 4.480 -0.000 0.000 0.301 187 M C -0.911 175.152 176.300 -0.394 0.000 1.409 187 M CA -0.325 54.802 55.300 -0.288 0.000 1.515 187 M CB -0.295 32.333 32.600 0.047 0.000 1.163 187 M HN 0.697 nan 8.290 nan 0.000 0.520 188 L N 2.699 123.358 121.223 -0.940 0.000 2.490 188 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 188 L C 1.342 177.849 176.870 -0.605 0.000 1.201 188 L CA 0.249 54.495 54.840 -0.990 0.000 0.869 188 L CB 0.958 42.199 42.059 -1.364 0.000 1.123 188 L HN 0.759 nan 8.230 nan 0.000 0.484 189 G N 1.999 110.322 108.800 -0.796 0.000 2.920 189 G HA2 0.046 4.005 3.960 -0.000 0.000 0.208 189 G HA3 0.046 4.005 3.960 -0.000 0.000 0.208 189 G C 0.401 174.934 174.900 -0.613 0.000 1.159 189 G CA 0.712 45.039 45.100 -1.289 0.000 0.784 189 G HN 0.600 nan 8.290 nan 0.000 0.535 190 T N -2.162 112.136 114.554 -0.427 0.000 2.731 190 T HA 0.523 4.873 4.350 -0.000 0.000 0.300 190 T C -0.824 173.739 174.700 -0.229 0.000 1.283 190 T CA 0.239 62.153 62.100 -0.310 0.000 1.005 190 T CB 1.042 69.647 68.868 -0.438 0.000 1.420 190 T HN 0.281 nan 8.240 nan 0.000 0.503 191 A N 1.192 123.917 122.820 -0.157 0.000 3.118 191 A HA 0.736 5.055 4.320 -0.000 0.000 0.256 191 A C 0.514 178.039 177.584 -0.097 0.000 1.667 191 A CA 0.422 52.400 52.037 -0.098 0.000 1.338 191 A CB -1.626 17.343 19.000 -0.051 0.000 1.127 191 A HN 1.253 nan 8.150 nan 0.000 0.634 192 A N -0.626 122.119 122.820 -0.126 0.000 2.529 192 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 192 A C 0.393 177.929 177.584 -0.079 0.000 1.205 192 A CA -0.033 51.980 52.037 -0.041 0.000 0.671 192 A CB 0.217 19.196 19.000 -0.035 0.000 1.301 192 A HN 2.350 nan 8.150 nan 0.000 0.450 193 G N -1.300 107.458 108.800 -0.070 0.000 2.627 193 G HA2 0.121 4.081 3.960 -0.000 0.000 0.214 193 G HA3 0.121 4.081 3.960 -0.000 0.000 0.214 193 G C -3.161 171.623 174.900 -0.193 0.000 1.331 193 G CA -0.199 44.620 45.100 -0.469 0.000 0.891 193 G HN 1.045 nan 8.290 nan 0.000 0.539 194 P HA 0.198 nan 4.420 nan 0.000 0.278 194 P C -0.078 177.304 177.300 0.136 0.000 1.238 194 P CA -0.266 62.850 63.100 0.026 0.000 0.794 194 P CB 0.701 32.426 31.700 0.043 0.000 0.955 195 H N 4.678 123.737 119.070 -0.018 0.000 2.948 195 H HA 0.006 4.562 4.556 -0.001 0.000 0.351 195 H C -1.361 173.925 175.328 -0.070 0.000 1.079 195 H CA -0.700 55.311 56.048 -0.063 0.000 1.407 195 H CB 0.741 30.419 29.762 -0.140 0.000 1.373 195 H HN 0.276 nan 8.280 nan 0.000 0.605 196 P HA -0.059 nan 4.420 nan 0.000 0.249 196 P C 0.645 177.562 177.300 -0.639 0.000 1.229 196 P CA 0.376 62.834 63.100 -1.070 0.000 0.788 196 P CB -0.137 30.986 31.700 -0.962 0.000 1.072 197 Y N 1.726 121.821 120.300 -0.341 0.000 2.114 197 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 197 Y C -0.187 175.561 175.900 -0.253 0.000 1.165 197 Y CA 2.304 60.222 58.100 -0.304 0.000 1.148 197 Y CB -2.587 35.708 38.460 -0.275 0.000 0.972 197 Y HN 0.189 nan 8.280 nan 0.000 0.504 198 P HA -0.111 nan 4.420 nan 0.000 0.218 198 P C 1.461 178.750 177.300 -0.018 0.000 1.149 198 P CA 2.163 65.268 63.100 0.008 0.000 0.817 198 P CB -0.047 31.716 31.700 0.105 0.000 0.785 199 T N -0.991 113.552 114.554 -0.018 0.000 2.857 199 T HA -0.004 4.345 4.350 -0.000 0.000 0.266 199 T C 1.745 176.226 174.700 -0.365 0.000 1.048 199 T CA 0.870 62.934 62.100 -0.059 0.000 1.139 199 T CB -0.648 68.197 68.868 -0.039 0.000 0.874 199 T HN 0.059 nan 8.240 nan 0.000 0.455 200 I N 0.710 120.855 120.570 -0.709 0.000 2.193 200 I HA -0.112 4.058 4.170 -0.000 0.000 0.240 200 I C 2.443 178.180 176.117 -0.633 0.000 1.084 200 I CA 0.845 61.445 61.300 -1.165 0.000 1.365 200 I CB -0.349 36.916 38.000 -1.224 0.000 1.064 200 I HN 0.059 nan 8.210 nan 0.000 0.410 201 V N 1.056 120.801 119.914 -0.280 0.000 2.332 201 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 201 V C 2.624 178.736 176.094 0.029 0.000 1.055 201 V CA 1.949 64.223 62.300 -0.043 0.000 1.038 201 V CB -0.870 30.937 31.823 -0.026 0.000 0.651 201 V HN 0.426 nan 8.190 nan 0.000 0.450 202 R N -0.020 120.466 120.500 -0.024 0.000 2.070 202 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 202 R C 2.363 178.731 176.300 0.113 0.000 1.137 202 R CA 1.753 57.876 56.100 0.039 0.000 0.945 202 R CB -0.253 30.056 30.300 0.016 0.000 0.845 202 R HN 0.402 nan 8.270 nan 0.000 0.430 203 E N 0.139 120.389 120.200 0.084 0.000 2.160 203 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 203 E C 1.630 178.490 176.600 0.433 0.000 0.991 203 E CA 1.144 57.674 56.400 0.216 0.000 0.810 203 E CB -0.177 29.687 29.700 0.273 0.000 0.742 203 E HN 0.489 nan 8.360 nan 0.000 0.466 204 F N -0.595 119.505 119.950 0.250 0.000 2.797 204 F HA 0.009 4.536 4.527 -0.000 0.000 0.302 204 F C 1.948 177.929 175.800 0.303 0.000 1.130 204 F CA -0.209 57.993 58.000 0.335 0.000 1.387 204 F CB 0.539 39.674 39.000 0.225 0.000 1.107 204 F HN -0.038 nan 8.300 nan 0.000 0.577 205 Q N -0.157 119.867 119.800 0.374 0.000 2.164 205 Q HA 0.143 4.483 4.340 -0.000 0.000 0.226 205 Q C 1.763 177.881 176.000 0.197 0.000 0.813 205 Q CA 0.000 55.960 55.803 0.261 0.000 0.978 205 Q CB 0.030 28.894 28.738 0.211 0.000 1.149 205 Q HN 0.111 nan 8.270 nan 0.000 0.489 206 R N -0.443 120.181 120.500 0.207 0.000 2.139 206 R HA -0.179 4.160 4.340 -0.000 0.000 0.243 206 R C 1.433 177.799 176.300 0.109 0.000 1.145 206 R CA 1.644 57.836 56.100 0.152 0.000 0.976 206 R CB -0.023 30.378 30.300 0.167 0.000 0.866 206 R HN 0.268 nan 8.270 nan 0.000 0.449 207 M N 0.063 119.730 119.600 0.113 0.000 2.088 207 M HA -0.268 4.212 4.480 -0.000 0.000 0.256 207 M C 1.953 178.286 176.300 0.056 0.000 1.071 207 M CA 1.927 57.261 55.300 0.057 0.000 1.097 207 M CB -0.449 32.169 32.600 0.030 0.000 1.315 207 M HN 0.142 nan 8.290 nan 0.000 0.406 208 I N -0.594 120.026 120.570 0.083 0.000 2.074 208 I HA -0.332 3.837 4.170 -0.000 0.000 0.238 208 I C 2.509 178.693 176.117 0.112 0.000 1.037 208 I CA 1.870 63.226 61.300 0.094 0.000 1.301 208 I CB -1.420 36.641 38.000 0.101 0.000 1.016 208 I HN 0.481 nan 8.210 nan 0.000 0.400 209 G N -0.455 108.419 108.800 0.125 0.000 2.421 209 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 209 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 209 G C 1.552 176.408 174.900 -0.074 0.000 1.143 209 G CA 0.482 45.669 45.100 0.144 0.000 0.784 209 G HN 0.413 nan 8.290 nan 0.000 0.541 210 E N -0.038 120.124 120.200 -0.063 0.000 2.106 210 E HA -0.079 4.270 4.350 -0.000 0.000 0.192 210 E C 2.329 178.897 176.600 -0.052 0.000 0.984 210 E CA 0.867 57.209 56.400 -0.096 0.000 0.806 210 E CB 0.017 29.696 29.700 -0.035 0.000 0.750 210 E HN 0.547 nan 8.360 nan 0.000 0.458 211 E N -0.744 119.456 120.200 -0.001 0.000 2.076 211 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 211 E C 1.920 178.545 176.600 0.042 0.000 0.979 211 E CA 1.267 57.677 56.400 0.016 0.000 0.807 211 E CB 0.204 29.920 29.700 0.026 0.000 0.761 211 E HN 0.148 nan 8.360 nan 0.000 0.454 212 T N 1.046 115.656 114.554 0.093 0.000 2.803 212 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 212 T C 1.722 176.541 174.700 0.198 0.000 1.052 212 T CA 1.288 63.486 62.100 0.163 0.000 1.136 212 T CB -0.072 68.971 68.868 0.291 0.000 0.864 212 T HN 0.097 nan 8.240 nan 0.000 0.467 213 K N 1.064 121.550 120.400 0.144 0.000 1.985 213 K HA -0.024 4.296 4.320 -0.000 0.000 0.210 213 K C 2.602 179.230 176.600 0.047 0.000 1.047 213 K CA 1.266 57.615 56.287 0.103 0.000 0.932 213 K CB -0.384 32.014 32.500 -0.171 0.000 0.716 213 K HN 0.250 nan 8.250 nan 0.000 0.439 214 A N 0.899 123.721 122.820 0.003 0.000 1.940 214 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 214 A C 2.074 179.657 177.584 -0.001 0.000 1.176 214 A CA 1.706 53.742 52.037 -0.002 0.000 0.631 214 A CB -0.594 18.401 19.000 -0.008 0.000 0.814 214 A HN 0.517 nan 8.150 nan 0.000 0.446 215 Q N -1.353 118.448 119.800 0.001 0.000 2.046 215 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 215 Q C 1.989 177.947 176.000 -0.070 0.000 0.975 215 Q CA 1.606 57.399 55.803 -0.017 0.000 0.836 215 Q CB -0.206 28.531 28.738 -0.002 0.000 0.896 215 Q HN 0.680 nan 8.270 nan 0.000 0.428 216 I N -0.217 120.298 120.570 -0.091 0.000 2.439 216 I HA -0.188 3.981 4.170 -0.000 0.000 0.251 216 I C 1.516 177.572 176.117 -0.101 0.000 1.139 216 I CA 0.688 61.872 61.300 -0.193 0.000 1.438 216 I CB 0.119 38.004 38.000 -0.192 0.000 1.085 216 I HN 0.176 nan 8.210 nan 0.000 0.427 217 L N 0.327 121.531 121.223 -0.031 0.000 2.141 217 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 217 L C 2.008 178.870 176.870 -0.013 0.000 1.094 217 L CA 1.970 56.804 54.840 -0.009 0.000 0.763 217 L CB -0.981 41.084 42.059 0.010 0.000 0.908 217 L HN 0.379 nan 8.230 nan 0.000 0.437 218 D N -1.162 119.227 120.400 -0.017 0.000 2.137 218 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 218 D C 2.158 178.456 176.300 -0.002 0.000 0.970 218 D CA 1.008 55.005 54.000 -0.006 0.000 0.837 218 D CB 0.229 41.029 40.800 -0.001 0.000 0.981 218 D HN 0.015 nan 8.370 nan 0.000 0.475 219 K N -0.805 119.582 120.400 -0.021 0.000 2.243 219 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 219 K C 1.263 177.877 176.600 0.024 0.000 1.051 219 K CA 0.774 57.067 56.287 0.009 0.000 0.970 219 K CB 0.355 32.849 32.500 -0.009 0.000 0.755 219 K HN -0.043 nan 8.250 nan 0.000 0.465 220 E N -1.958 118.229 120.200 -0.022 0.000 2.603 220 E HA 0.186 4.536 4.350 -0.000 0.000 0.224 220 E C 0.104 176.705 176.600 0.001 0.000 0.896 220 E CA 0.566 56.968 56.400 0.003 0.000 1.224 220 E CB 1.304 30.990 29.700 -0.024 0.000 1.206 220 E HN 0.197 nan 8.360 nan 0.000 0.576 221 G N 1.672 110.468 108.800 -0.006 0.000 2.305 221 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 221 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 221 G C 0.152 175.054 174.900 0.004 0.000 1.036 221 G CA 1.073 46.174 45.100 0.002 0.000 0.887 221 G HN 0.207 nan 8.290 nan 0.000 0.505 222 R N -1.605 118.894 120.500 -0.002 0.000 2.664 222 R HA 0.501 4.841 4.340 -0.000 0.000 0.266 222 R C -0.135 176.167 176.300 0.002 0.000 1.046 222 R CA -1.051 55.051 56.100 0.003 0.000 0.885 222 R CB 0.807 31.107 30.300 -0.000 0.000 1.254 222 R HN 0.137 nan 8.270 nan 0.000 0.465 223 L N 3.665 124.901 121.223 0.021 0.000 2.453 223 L HA 0.461 4.801 4.340 -0.000 0.000 0.261 223 L C -1.729 175.113 176.870 -0.045 0.000 1.179 223 L CA -1.806 53.054 54.840 0.034 0.000 0.813 223 L CB 0.609 42.722 42.059 0.089 0.000 1.110 223 L HN 0.466 nan 8.230 nan 0.000 0.466 224 P HA 0.036 nan 4.420 nan 0.000 0.272 224 P C -0.531 176.688 177.300 -0.136 0.000 1.230 224 P CA -0.311 62.699 63.100 -0.149 0.000 0.788 224 P CB 0.898 32.457 31.700 -0.235 0.000 0.949 225 D N -0.297 120.046 120.400 -0.094 0.000 2.183 225 D HA 0.102 4.742 4.640 -0.000 0.000 0.203 225 D C 0.682 176.914 176.300 -0.113 0.000 0.969 225 D CA 1.295 55.247 54.000 -0.080 0.000 0.842 225 D CB 0.259 41.029 40.800 -0.049 0.000 0.957 225 D HN 0.486 nan 8.370 nan 0.000 0.484 226 A N -0.155 122.583 122.820 -0.135 0.000 2.605 226 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 226 A C -1.246 176.235 177.584 -0.170 0.000 1.062 226 A CA -0.733 51.208 52.037 -0.159 0.000 0.682 226 A CB 1.526 20.466 19.000 -0.099 0.000 1.278 226 A HN -0.033 nan 8.150 nan 0.000 0.410 227 V N -0.599 119.202 119.914 -0.188 0.000 2.540 227 V HA 0.902 5.022 4.120 -0.000 0.000 0.302 227 V C -0.882 175.245 176.094 0.056 0.000 1.035 227 V CA -0.685 61.558 62.300 -0.094 0.000 0.873 227 V CB 0.916 32.643 31.823 -0.159 0.000 0.992 227 V HN 0.683 nan 8.190 nan 0.000 0.428 228 I N 3.848 124.484 120.570 0.110 0.000 2.530 228 I HA 0.979 5.149 4.170 -0.000 0.000 0.297 228 I C 0.295 176.493 176.117 0.136 0.000 1.011 228 I CA -0.541 60.845 61.300 0.143 0.000 1.107 228 I CB 1.975 40.045 38.000 0.116 0.000 1.285 228 I HN 1.114 nan 8.210 nan 0.000 0.436 229 A N 3.257 126.139 122.820 0.103 0.000 2.589 229 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 229 A C -0.503 177.046 177.584 -0.059 0.000 1.062 229 A CA -0.792 51.232 52.037 -0.021 0.000 0.686 229 A CB 0.841 19.747 19.000 -0.158 0.000 1.282 229 A HN 0.994 nan 8.150 nan 0.000 0.404 230 C N 0.484 119.744 119.300 -0.066 0.000 2.595 230 C HA 0.771 5.230 4.460 -0.000 0.000 0.384 230 C C 0.151 175.055 174.990 -0.144 0.000 1.289 230 C CA -0.496 58.479 59.018 -0.071 0.000 2.372 230 C CB -0.095 27.623 27.740 -0.037 0.000 2.593 230 C HN 0.782 nan 8.230 nan 0.000 0.639 231 V N 3.665 123.496 119.914 -0.138 0.000 2.385 231 V HA 0.528 4.648 4.120 -0.000 0.000 0.277 231 V C 0.846 176.864 176.094 -0.127 0.000 1.012 231 V CA 0.636 62.828 62.300 -0.180 0.000 0.832 231 V CB 0.618 32.323 31.823 -0.196 0.000 1.028 231 V HN 1.270 nan 8.190 nan 0.000 0.436 232 G N 2.955 111.694 108.800 -0.102 0.000 2.599 232 G HA2 0.250 4.209 3.960 -0.000 0.000 0.210 232 G HA3 0.250 4.209 3.960 -0.000 0.000 0.210 232 G C 1.182 176.103 174.900 0.035 0.000 1.177 232 G CA 1.020 46.099 45.100 -0.034 0.000 0.835 232 G HN 0.798 nan 8.290 nan 0.000 0.575 233 G N -1.427 107.322 108.800 -0.085 0.000 2.739 233 G HA2 0.408 4.368 3.960 -0.000 0.000 0.200 233 G HA3 0.408 4.368 3.960 -0.000 0.000 0.200 233 G C 1.024 175.818 174.900 -0.176 0.000 1.069 233 G CA 0.889 45.841 45.100 -0.247 0.000 0.768 233 G HN 1.536 nan 8.290 nan 0.000 0.565 234 G N 0.095 108.800 108.800 -0.159 0.000 2.318 234 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.172 234 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.172 234 G C 1.600 176.520 174.900 0.034 0.000 1.002 234 G CA 1.022 46.058 45.100 -0.106 0.000 0.697 234 G HN 1.159 nan 8.290 nan 0.000 0.483 235 S N 1.808 117.494 115.700 -0.023 0.000 2.343 235 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 235 S C 2.195 176.791 174.600 -0.007 0.000 1.033 235 S CA 1.896 60.115 58.200 0.033 0.000 1.014 235 S CB -0.777 62.486 63.200 0.104 0.000 0.915 235 S HN 0.983 nan 8.310 nan 0.000 0.435 236 N N 3.157 121.744 118.700 -0.189 0.000 2.166 236 N HA -0.120 4.619 4.740 -0.000 0.000 0.186 236 N C 1.938 177.270 175.510 -0.297 0.000 1.019 236 N CA 1.460 54.236 53.050 -0.457 0.000 0.856 236 N CB -0.602 37.250 38.487 -1.059 0.000 0.993 236 N HN 0.570 nan 8.380 nan 0.000 0.426 237 A N 1.463 124.086 122.820 -0.330 0.000 1.855 237 A HA -0.036 4.283 4.320 -0.000 0.000 0.215 237 A C 2.292 179.499 177.584 -0.629 0.000 1.191 237 A CA 1.021 52.706 52.037 -0.587 0.000 0.613 237 A CB -0.755 17.864 19.000 -0.634 0.000 0.829 237 A HN 0.294 nan 8.150 nan 0.000 0.442 238 I N 0.222 120.686 120.570 -0.177 0.000 2.361 238 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 238 I C 2.331 178.451 176.117 0.005 0.000 1.133 238 I CA 1.362 62.612 61.300 -0.083 0.000 1.413 238 I CB -0.445 37.490 38.000 -0.108 0.000 1.073 238 I HN 0.267 nan 8.210 nan 0.000 0.424 239 G N -0.072 108.730 108.800 0.002 0.000 2.422 239 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 239 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 239 G C 1.582 176.545 174.900 0.105 0.000 1.146 239 G CA 1.143 46.287 45.100 0.072 0.000 0.769 239 G HN 0.354 nan 8.290 nan 0.000 0.547 240 M N -0.045 119.604 119.600 0.082 0.000 2.134 240 M HA 0.243 4.723 4.480 -0.000 0.000 0.262 240 M C 2.112 178.699 176.300 0.479 0.000 1.076 240 M CA 0.819 56.259 55.300 0.234 0.000 1.143 240 M CB -0.670 32.032 32.600 0.170 0.000 1.346 240 M HN 0.096 nan 8.290 nan 0.000 0.421 241 F N 0.975 121.045 119.950 0.201 0.000 2.065 241 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 241 F C 2.576 178.496 175.800 0.199 0.000 1.112 241 F CA 0.991 59.118 58.000 0.212 0.000 1.212 241 F CB -2.105 36.977 39.000 0.137 0.000 0.975 241 F HN 0.312 nan 8.300 nan 0.000 0.476 242 A N 0.312 123.328 122.820 0.326 0.000 1.900 242 A HA -0.385 3.934 4.320 -0.000 0.000 0.225 242 A C 1.996 179.643 177.584 0.104 0.000 1.414 242 A CA 2.753 54.899 52.037 0.181 0.000 0.702 242 A CB -1.497 17.581 19.000 0.130 0.000 0.845 242 A HN 0.373 nan 8.150 nan 0.000 0.478 243 D N -2.459 117.939 120.400 -0.004 0.000 2.348 243 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 243 D C 1.087 177.212 176.300 -0.292 0.000 0.970 243 D CA 0.644 54.528 54.000 -0.193 0.000 0.889 243 D CB -0.144 40.446 40.800 -0.350 0.000 0.912 243 D HN 0.465 nan 8.370 nan 0.000 0.524 244 F N -0.536 119.457 119.950 0.072 0.000 2.731 244 F HA 0.300 4.827 4.527 -0.000 0.000 0.298 244 F C 1.843 177.652 175.800 0.015 0.000 1.106 244 F CA -0.210 57.810 58.000 0.034 0.000 1.329 244 F CB -0.090 38.922 39.000 0.020 0.000 1.100 244 F HN -0.050 nan 8.300 nan 0.000 0.592 245 I N 0.456 121.132 120.570 0.177 0.000 2.194 245 I HA -0.374 3.796 4.170 -0.000 0.000 0.246 245 I C 1.626 177.797 176.117 0.090 0.000 1.093 245 I CA 1.435 62.806 61.300 0.117 0.000 1.355 245 I CB -0.335 37.741 38.000 0.128 0.000 1.046 245 I HN 0.112 nan 8.210 nan 0.000 0.413 246 N N 0.306 119.055 118.700 0.082 0.000 2.515 246 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 246 N C -0.214 175.334 175.510 0.063 0.000 1.109 246 N CA 0.659 53.748 53.050 0.064 0.000 0.903 246 N CB -0.165 38.353 38.487 0.051 0.000 0.969 246 N HN 0.283 nan 8.380 nan 0.000 0.450 247 D N 0.093 120.546 120.400 0.088 0.000 2.479 247 D HA 0.042 4.681 4.640 -0.000 0.000 0.218 247 D C 1.073 177.411 176.300 0.063 0.000 1.131 247 D CA 0.077 54.132 54.000 0.092 0.000 0.916 247 D CB 0.849 41.751 40.800 0.170 0.000 1.022 247 D HN 0.238 nan 8.370 nan 0.000 0.515 248 T N -1.679 112.897 114.554 0.037 0.000 2.929 248 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 248 T C 1.827 176.525 174.700 -0.003 0.000 1.085 248 T CA 1.057 63.166 62.100 0.014 0.000 1.125 248 T CB -0.026 68.849 68.868 0.013 0.000 0.874 248 T HN 0.229 nan 8.240 nan 0.000 0.494 249 S N 0.531 116.233 115.700 0.004 0.000 2.489 249 S HA 0.163 4.632 4.470 -0.000 0.000 0.228 249 S C 0.703 175.282 174.600 -0.036 0.000 0.995 249 S CA -0.322 57.871 58.200 -0.011 0.000 0.934 249 S CB -0.513 62.687 63.200 -0.001 0.000 0.771 249 S HN 0.397 nan 8.310 nan 0.000 0.522 250 V N 2.528 122.419 119.914 -0.039 0.000 2.432 250 V HA 0.616 4.735 4.120 -0.000 0.000 0.271 250 V C 0.965 176.973 176.094 -0.144 0.000 1.046 250 V CA -0.455 61.780 62.300 -0.108 0.000 0.945 250 V CB 0.570 32.312 31.823 -0.136 0.000 0.992 250 V HN 0.422 nan 8.190 nan 0.000 0.471 251 G N 5.033 113.732 108.800 -0.169 0.000 2.415 251 G HA2 0.584 4.544 3.960 -0.000 0.000 0.269 251 G HA3 0.584 4.544 3.960 -0.000 0.000 0.269 251 G C -0.692 174.021 174.900 -0.312 0.000 1.209 251 G CA -0.580 44.402 45.100 -0.197 0.000 0.835 251 G HN 0.645 nan 8.290 nan 0.000 0.534 252 L N 2.910 123.867 121.223 -0.443 0.000 2.305 252 L HA 0.448 4.787 4.340 -0.000 0.000 0.284 252 L C -0.584 175.879 176.870 -0.677 0.000 1.013 252 L CA -0.878 53.444 54.840 -0.864 0.000 0.819 252 L CB 1.711 42.976 42.059 -1.324 0.000 1.227 252 L HN 0.208 nan 8.230 nan 0.000 0.417 253 I N 2.867 123.204 120.570 -0.387 0.000 2.411 253 I HA 0.382 4.551 4.170 -0.000 0.000 0.284 253 I C 0.565 176.700 176.117 0.030 0.000 1.012 253 I CA -0.243 60.939 61.300 -0.197 0.000 1.119 253 I CB 1.417 39.352 38.000 -0.107 0.000 1.261 253 I HN 0.610 nan 8.210 nan 0.000 0.448 254 G N 5.667 114.312 108.800 -0.258 0.000 2.338 254 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 254 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 254 G C -0.632 174.226 174.900 -0.070 0.000 1.140 254 G CA -0.273 44.758 45.100 -0.115 0.000 0.860 254 G HN 0.321 nan 8.290 nan 0.000 0.470 255 V N 2.929 122.827 119.914 -0.026 0.000 2.378 255 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 255 V C 0.088 176.171 176.094 -0.019 0.000 1.016 255 V CA -0.721 61.561 62.300 -0.029 0.000 0.840 255 V CB 1.314 33.135 31.823 -0.003 0.000 0.994 255 V HN 0.805 nan 8.190 nan 0.000 0.431 256 E N 6.297 126.497 120.200 -0.000 0.000 2.242 256 E HA 0.399 4.748 4.350 -0.000 0.000 0.275 256 E C -2.447 174.114 176.600 -0.064 0.000 1.002 256 E CA -2.050 54.332 56.400 -0.030 0.000 0.841 256 E CB 1.880 31.593 29.700 0.022 0.000 1.109 256 E HN 0.445 nan 8.360 nan 0.000 0.394 257 P HA 0.026 nan 4.420 nan 0.000 0.276 257 P C -0.062 177.241 177.300 0.005 0.000 1.235 257 P CA 0.054 63.031 63.100 -0.205 0.000 0.772 257 P CB 1.153 32.648 31.700 -0.342 0.000 0.871 258 G N 2.012 110.862 108.800 0.083 0.000 2.986 258 G HA2 0.303 4.262 3.960 -0.000 0.000 0.213 258 G HA3 0.303 4.262 3.960 -0.000 0.000 0.213 258 G C 0.942 175.918 174.900 0.128 0.000 1.156 258 G CA 0.504 45.656 45.100 0.087 0.000 0.763 258 G HN 0.799 nan 8.290 nan 0.000 0.547 259 G N 0.950 109.797 108.800 0.079 0.000 2.629 259 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.313 259 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.313 259 G C 0.916 175.896 174.900 0.134 0.000 1.217 259 G CA 0.627 45.761 45.100 0.057 0.000 0.994 259 G HN 0.409 nan 8.290 nan 0.000 0.549 260 H N 2.345 121.608 119.070 0.323 0.000 2.548 260 H HA 0.416 4.972 4.556 -0.000 0.000 0.265 260 H C 1.466 176.858 175.328 0.108 0.000 0.969 260 H CA 1.408 57.558 56.048 0.170 0.000 1.155 260 H CB 0.072 29.889 29.762 0.092 0.000 1.394 260 H HN 1.765 nan 8.280 nan 0.000 0.570 261 G N 0.251 109.169 108.800 0.197 0.000 2.351 261 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.472 261 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.472 261 G C 0.347 175.288 174.900 0.069 0.000 1.570 261 G CA -0.585 44.575 45.100 0.101 0.000 0.921 261 G HN -0.038 nan 8.290 nan 0.000 0.674 262 I N 1.475 121.999 120.570 -0.077 0.000 2.163 262 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 262 I C 2.852 178.935 176.117 -0.056 0.000 1.085 262 I CA 2.298 63.448 61.300 -0.250 0.000 1.347 262 I CB -0.763 36.862 38.000 -0.624 0.000 1.044 262 I HN 0.905 nan 8.210 nan 0.000 0.408 263 E N 1.469 121.637 120.200 -0.053 0.000 2.233 263 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 263 E C 1.741 178.365 176.600 0.039 0.000 1.004 263 E CA 2.396 58.793 56.400 -0.004 0.000 0.819 263 E CB -0.305 29.390 29.700 -0.007 0.000 0.738 263 E HN 0.624 nan 8.360 nan 0.000 0.478 264 T N -3.998 110.601 114.554 0.074 0.000 3.081 264 T HA 0.307 4.656 4.350 -0.000 0.000 0.255 264 T C 1.613 176.368 174.700 0.091 0.000 1.113 264 T CA 0.973 63.121 62.100 0.081 0.000 1.082 264 T CB 0.057 68.992 68.868 0.112 0.000 0.939 264 T HN 0.369 nan 8.240 nan 0.000 0.506 265 G N 1.119 110.010 108.800 0.151 0.000 2.179 265 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 265 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 265 G C 0.065 174.969 174.900 0.007 0.000 0.977 265 G CA 0.234 45.400 45.100 0.110 0.000 0.641 265 G HN 0.606 nan 8.290 nan 0.000 0.533 266 E N 0.982 121.242 120.200 0.100 0.000 2.127 266 E HA 0.525 4.875 4.350 -0.000 0.000 0.262 266 E C 0.416 177.158 176.600 0.237 0.000 1.144 266 E CA -0.235 56.212 56.400 0.079 0.000 1.144 266 E CB -0.194 29.561 29.700 0.091 0.000 1.297 266 E HN 0.890 nan 8.360 nan 0.000 0.469 267 H N -1.987 117.167 119.070 0.141 0.000 3.038 267 H HA 0.766 5.322 4.556 -0.000 0.000 0.289 267 H C 0.241 175.596 175.328 0.045 0.000 1.510 267 H CA -1.295 54.809 56.048 0.094 0.000 1.227 267 H CB 1.062 30.851 29.762 0.045 0.000 1.880 267 H HN 0.056 nan 8.280 nan 0.000 0.594 268 G N -1.031 107.908 108.800 0.233 0.000 4.904 268 G HA2 0.530 4.489 3.960 -0.000 0.000 0.265 268 G HA3 0.530 4.489 3.960 -0.000 0.000 0.265 268 G C -0.689 174.325 174.900 0.190 0.000 1.227 268 G CA -0.019 45.149 45.100 0.114 0.000 0.926 268 G HN 0.832 nan 8.290 nan 0.000 0.581 269 A N 1.791 124.880 122.820 0.448 0.000 3.064 269 A HA 0.688 5.008 4.320 -0.000 0.000 0.339 269 A C -1.160 176.556 177.584 0.220 0.000 1.078 269 A CA -1.257 50.920 52.037 0.234 0.000 0.869 269 A CB 1.161 20.259 19.000 0.164 0.000 1.067 269 A HN 0.190 nan 8.150 nan 0.000 0.480 270 P HA -0.132 nan 4.420 nan 0.000 0.218 270 P C 1.608 178.903 177.300 -0.008 0.000 1.152 270 P CA 0.449 63.595 63.100 0.076 0.000 0.826 270 P CB 0.259 31.979 31.700 0.033 0.000 0.790 271 L N -1.196 119.981 121.223 -0.076 0.000 2.127 271 L HA -0.127 4.212 4.340 -0.000 0.000 0.211 271 L C 2.203 178.959 176.870 -0.190 0.000 1.089 271 L CA 1.781 56.514 54.840 -0.177 0.000 0.757 271 L CB -0.154 41.717 42.059 -0.313 0.000 0.899 271 L HN -0.137 nan 8.230 nan 0.000 0.434 272 K N -1.771 118.497 120.400 -0.220 0.000 2.399 272 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 272 K C 0.796 176.990 176.600 -0.676 0.000 1.117 272 K CA 0.728 56.752 56.287 -0.437 0.000 0.965 272 K CB 0.358 32.554 32.500 -0.508 0.000 0.983 272 K HN 0.332 nan 8.250 nan 0.000 0.531 273 H N -1.306 117.763 119.070 -0.002 0.000 2.649 273 H HA 0.403 4.959 4.556 -0.000 0.000 0.258 273 H C 0.517 175.913 175.328 0.113 0.000 1.165 273 H CA 0.049 56.113 56.048 0.027 0.000 1.006 273 H CB 0.775 30.478 29.762 -0.098 0.000 1.743 273 H HN 0.076 nan 8.280 nan 0.000 0.609 274 G N 0.257 109.128 108.800 0.119 0.000 2.971 274 G HA2 0.576 4.536 3.960 -0.000 0.000 0.235 274 G HA3 0.576 4.536 3.960 -0.000 0.000 0.235 274 G C -0.654 174.287 174.900 0.068 0.000 1.351 274 G CA -0.717 44.446 45.100 0.104 0.000 1.039 274 G HN 0.133 nan 8.290 nan 0.000 0.563 275 R N -1.033 119.501 120.500 0.056 0.000 2.604 275 R HA 0.468 4.808 4.340 -0.000 0.000 0.281 275 R C -0.982 175.359 176.300 0.068 0.000 1.020 275 R CA -0.590 55.545 56.100 0.058 0.000 0.899 275 R CB 2.331 32.659 30.300 0.047 0.000 1.205 275 R HN 0.348 nan 8.270 nan 0.000 0.450 276 V N 3.204 123.176 119.914 0.097 0.000 2.617 276 V HA 0.326 4.446 4.120 -0.000 0.000 0.304 276 V C 0.927 177.070 176.094 0.082 0.000 1.040 276 V CA 0.872 63.249 62.300 0.130 0.000 1.149 276 V CB 0.825 32.757 31.823 0.182 0.000 0.914 276 V HN 0.971 nan 8.190 nan 0.000 0.487 277 G N 4.171 113.019 108.800 0.079 0.000 2.721 277 G HA2 0.721 4.681 3.960 -0.000 0.000 0.296 277 G HA3 0.721 4.681 3.960 -0.000 0.000 0.296 277 G C -1.470 173.438 174.900 0.013 0.000 1.383 277 G CA -0.818 44.305 45.100 0.039 0.000 0.788 277 G HN 0.542 nan 8.290 nan 0.000 0.500 278 I N 1.059 121.611 120.570 -0.029 0.000 2.420 278 I HA 0.489 4.659 4.170 -0.000 0.000 0.282 278 I C -1.276 174.868 176.117 0.046 0.000 1.019 278 I CA -0.597 60.617 61.300 -0.144 0.000 1.130 278 I CB 1.541 39.317 38.000 -0.373 0.000 1.262 278 I HN 0.553 nan 8.210 nan 0.000 0.454 279 Y N 7.008 127.284 120.300 -0.040 0.000 2.641 279 Y HA 0.343 4.893 4.550 -0.000 0.000 0.333 279 Y C -0.312 175.711 175.900 0.205 0.000 1.174 279 Y CA -1.531 56.606 58.100 0.062 0.000 1.057 279 Y CB 1.057 39.538 38.460 0.036 0.000 1.322 279 Y HN 0.427 nan 8.280 nan 0.000 0.457 280 F N 3.759 123.097 119.950 -1.019 0.000 3.074 280 F HA -0.095 4.432 4.527 -0.000 0.000 0.287 280 F C 0.976 176.665 175.800 -0.186 0.000 0.932 280 F CA 2.001 59.563 58.000 -0.730 0.000 0.995 280 F CB -0.998 37.543 39.000 -0.766 0.000 0.966 280 F HN 1.572 nan 8.300 nan 0.000 0.721 281 G N 1.142 109.877 108.800 -0.109 0.000 2.198 281 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 281 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 281 G C 0.190 175.153 174.900 0.105 0.000 1.025 281 G CA 0.460 45.560 45.100 0.001 0.000 0.769 281 G HN 0.852 nan 8.290 nan 0.000 0.507 282 M N -0.974 118.684 119.600 0.098 0.000 2.470 282 M HA 0.516 4.996 4.480 -0.000 0.000 0.285 282 M C -0.933 175.375 176.300 0.014 0.000 1.213 282 M CA -0.880 54.497 55.300 0.129 0.000 0.901 282 M CB 1.789 34.458 32.600 0.115 0.000 1.718 282 M HN 0.020 nan 8.290 nan 0.000 0.469 283 K N 2.592 123.052 120.400 0.101 0.000 2.316 283 K HA 0.804 5.124 4.320 -0.000 0.000 0.267 283 K C -1.702 175.076 176.600 0.297 0.000 1.025 283 K CA -0.077 56.264 56.287 0.090 0.000 0.896 283 K CB 1.211 33.810 32.500 0.165 0.000 1.124 283 K HN 0.759 nan 8.250 nan 0.000 0.451 284 A N 4.915 127.894 122.820 0.265 0.000 2.540 284 A HA 0.512 4.831 4.320 -0.000 0.000 0.291 284 A C -3.002 174.696 177.584 0.190 0.000 1.083 284 A CA -1.246 50.974 52.037 0.305 0.000 0.650 284 A CB 1.231 20.355 19.000 0.206 0.000 1.292 284 A HN 0.467 nan 8.150 nan 0.000 0.435 285 P HA 0.468 nan 4.420 nan 0.000 0.268 285 P C -0.589 176.739 177.300 0.048 0.000 1.205 285 P CA 0.531 63.665 63.100 0.057 0.000 0.771 285 P CB 0.415 32.095 31.700 -0.033 0.000 0.858 286 M N 1.918 121.542 119.600 0.040 0.000 2.569 286 M HA 0.388 4.868 4.480 -0.000 0.000 0.279 286 M C -1.134 175.165 176.300 -0.003 0.000 1.253 286 M CA -0.859 54.449 55.300 0.013 0.000 0.867 286 M CB 1.901 34.517 32.600 0.026 0.000 1.727 286 M HN 0.105 nan 8.290 nan 0.000 0.467 287 M N 2.821 122.395 119.600 -0.043 0.000 2.193 287 M HA 0.345 4.825 4.480 -0.000 0.000 0.342 287 M C -0.872 175.384 176.300 -0.074 0.000 1.413 287 M CA 0.671 55.935 55.300 -0.060 0.000 1.191 287 M CB -0.175 32.365 32.600 -0.100 0.000 1.633 287 M HN 0.534 nan 8.290 nan 0.000 0.458 288 Q N 0.757 120.526 119.800 -0.051 0.000 2.456 288 Q HA 0.570 4.910 4.340 -0.000 0.000 0.283 288 Q C -0.317 175.656 176.000 -0.045 0.000 1.084 288 Q CA -0.606 55.163 55.803 -0.057 0.000 0.801 288 Q CB 2.550 31.270 28.738 -0.031 0.000 1.434 288 Q HN 0.752 nan 8.270 nan 0.000 0.419 289 T N -2.047 112.477 114.554 -0.050 0.000 2.810 289 T HA 0.503 4.853 4.350 -0.000 0.000 0.277 289 T C 0.981 175.669 174.700 -0.021 0.000 0.973 289 T CA 0.076 62.154 62.100 -0.036 0.000 0.949 289 T CB 0.860 69.703 68.868 -0.040 0.000 1.075 289 T HN 0.645 nan 8.240 nan 0.000 0.537 290 A N -0.318 122.494 122.820 -0.014 0.000 2.119 290 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 290 A C 1.774 179.353 177.584 -0.008 0.000 1.153 290 A CA 0.983 53.016 52.037 -0.006 0.000 0.692 290 A CB -0.724 18.275 19.000 -0.002 0.000 0.799 290 A HN 0.823 nan 8.150 nan 0.000 0.458 291 D N -1.169 119.221 120.400 -0.016 0.000 2.339 291 D HA 0.231 4.870 4.640 -0.000 0.000 0.217 291 D C 1.217 177.504 176.300 -0.022 0.000 1.050 291 D CA 1.048 55.037 54.000 -0.017 0.000 0.856 291 D CB 0.213 41.000 40.800 -0.021 0.000 0.922 291 D HN 0.520 nan 8.370 nan 0.000 0.518 292 G N 1.429 110.212 108.800 -0.027 0.000 2.182 292 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 292 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 292 G C 0.075 174.939 174.900 -0.060 0.000 1.042 292 G CA -0.239 44.840 45.100 -0.035 0.000 0.775 292 G HN 0.105 nan 8.290 nan 0.000 0.501 293 Q N -0.083 119.675 119.800 -0.071 0.000 2.257 293 Q HA 0.474 4.814 4.340 -0.000 0.000 0.255 293 Q C 0.915 176.832 176.000 -0.138 0.000 0.920 293 Q CA -0.801 54.943 55.803 -0.099 0.000 0.927 293 Q CB 1.240 29.932 28.738 -0.077 0.000 1.229 293 Q HN 0.357 nan 8.270 nan 0.000 0.433 294 I N 2.000 122.438 120.570 -0.220 0.000 2.618 294 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 294 I C 0.872 176.865 176.117 -0.207 0.000 1.146 294 I CA 0.408 61.539 61.300 -0.280 0.000 1.425 294 I CB 0.042 37.706 38.000 -0.561 0.000 1.383 294 I HN 0.548 nan 8.210 nan 0.000 0.562 295 E N 4.011 124.111 120.200 -0.166 0.000 2.259 295 E HA 0.358 4.708 4.350 -0.000 0.000 0.257 295 E C -0.606 175.916 176.600 -0.130 0.000 0.998 295 E CA -0.723 55.599 56.400 -0.129 0.000 0.866 295 E CB 1.544 31.181 29.700 -0.105 0.000 1.220 295 E HN 0.536 nan 8.360 nan 0.000 0.415 296 E N -0.265 119.875 120.200 -0.100 0.000 2.283 296 E HA 0.290 4.639 4.350 -0.000 0.000 0.271 296 E C -1.192 175.364 176.600 -0.073 0.000 1.031 296 E CA -0.337 56.014 56.400 -0.081 0.000 0.868 296 E CB 1.560 31.232 29.700 -0.046 0.000 1.094 296 E HN 0.143 nan 8.360 nan 0.000 0.401 297 S N 1.807 117.471 115.700 -0.060 0.000 2.442 297 S HA 0.233 4.703 4.470 -0.000 0.000 0.297 297 S C -1.381 173.218 174.600 -0.002 0.000 1.131 297 S CA -0.429 57.742 58.200 -0.049 0.000 1.092 297 S CB 0.286 63.453 63.200 -0.054 0.000 0.998 297 S HN 0.402 nan 8.310 nan 0.000 0.478 298 Y N 2.966 123.211 120.300 -0.091 0.000 2.387 298 Y HA 0.682 5.231 4.550 -0.000 0.000 0.336 298 Y C -0.053 175.803 175.900 -0.074 0.000 1.067 298 Y CA -0.099 57.950 58.100 -0.085 0.000 1.114 298 Y CB 1.277 39.669 38.460 -0.114 0.000 1.208 298 Y HN 0.592 nan 8.280 nan 0.000 0.458 299 S N 5.365 120.154 115.700 -1.519 0.000 2.586 299 S HA 0.203 4.672 4.470 -0.000 0.000 0.277 299 S C 0.021 174.097 174.600 -0.874 0.000 1.131 299 S CA -0.680 56.874 58.200 -1.078 0.000 0.848 299 S CB 0.824 63.759 63.200 -0.442 0.000 1.091 299 S HN 0.974 nan 8.310 nan 0.000 0.453 300 I N 2.946 123.253 120.570 -0.439 0.000 2.454 300 I HA -0.011 4.159 4.170 -0.000 0.000 0.254 300 I C 0.750 176.822 176.117 -0.075 0.000 1.156 300 I CA 1.343 62.566 61.300 -0.128 0.000 1.433 300 I CB -0.092 37.895 38.000 -0.023 0.000 1.082 300 I HN 0.675 nan 8.210 nan 0.000 0.432 301 S N 0.475 116.141 115.700 -0.057 0.000 2.422 301 S HA 0.528 4.998 4.470 -0.000 0.000 0.298 301 S C 1.018 175.584 174.600 -0.057 0.000 1.118 301 S CA -0.237 57.955 58.200 -0.014 0.000 1.083 301 S CB 1.674 64.915 63.200 0.068 0.000 0.971 301 S HN 0.308 nan 8.310 nan 0.000 0.478 302 A N 4.130 126.934 122.820 -0.026 0.000 1.940 302 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 302 A C 2.109 179.688 177.584 -0.010 0.000 1.176 302 A CA 1.667 53.694 52.037 -0.017 0.000 0.631 302 A CB -1.464 17.539 19.000 0.005 0.000 0.814 302 A HN 1.119 nan 8.150 nan 0.000 0.446 303 G N -0.939 107.862 108.800 0.002 0.000 2.559 303 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 303 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 303 G C 0.991 175.891 174.900 -0.001 0.000 1.126 303 G CA 0.517 45.625 45.100 0.015 0.000 0.778 303 G HN 0.448 nan 8.290 nan 0.000 0.543 304 L N 0.774 121.971 121.223 -0.043 0.000 2.912 304 L HA 0.269 4.609 4.340 -0.000 0.000 0.240 304 L C 0.067 176.904 176.870 -0.054 0.000 1.262 304 L CA -0.140 54.656 54.840 -0.074 0.000 1.058 304 L CB 0.485 42.431 42.059 -0.188 0.000 1.383 304 L HN -0.041 nan 8.230 nan 0.000 0.512 305 D N 0.154 120.549 120.400 -0.008 0.000 2.615 305 D HA 0.083 4.722 4.640 -0.000 0.000 0.236 305 D C -0.092 176.240 176.300 0.053 0.000 1.233 305 D CA -0.108 53.890 54.000 -0.003 0.000 0.829 305 D CB 0.219 41.005 40.800 -0.022 0.000 1.024 305 D HN 0.081 nan 8.370 nan 0.000 0.490 306 F N 2.810 122.725 119.950 -0.058 0.000 2.444 306 F HA 0.217 4.743 4.527 -0.001 0.000 0.360 306 F C -1.165 174.617 175.800 -0.031 0.000 1.106 306 F CA -1.976 55.993 58.000 -0.052 0.000 1.170 306 F CB 1.221 40.192 39.000 -0.049 0.000 1.113 306 F HN -0.129 nan 8.300 nan 0.000 0.521 307 P HA -0.131 nan 4.420 nan 0.000 0.231 307 P C 0.088 177.161 177.300 -0.378 0.000 1.154 307 P CA 0.879 63.749 63.100 -0.384 0.000 0.762 307 P CB 0.333 31.835 31.700 -0.330 0.000 0.790 308 S N -2.102 113.241 115.700 -0.595 0.000 3.359 308 S HA 0.629 5.099 4.470 -0.000 0.000 0.323 308 S C -1.244 173.487 174.600 0.218 0.000 1.143 308 S CA -0.537 57.559 58.200 -0.173 0.000 0.989 308 S CB 1.276 64.394 63.200 -0.136 0.000 1.375 308 S HN -0.116 nan 8.310 nan 0.000 0.728 309 V N -0.083 120.017 119.914 0.310 0.000 3.232 309 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 309 V C 0.070 176.289 176.094 0.208 0.000 1.311 309 V CA 0.035 62.474 62.300 0.232 0.000 1.061 309 V CB 1.431 33.255 31.823 0.002 0.000 1.085 309 V HN 1.136 nan 8.190 nan 0.000 0.447 310 G N 2.803 111.683 108.800 0.133 0.000 2.491 310 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 310 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 310 G C -1.454 173.453 174.900 0.013 0.000 1.266 310 G CA -0.269 44.890 45.100 0.098 0.000 0.844 310 G HN 0.668 nan 8.290 nan 0.000 0.571 311 P HA -0.167 nan 4.420 nan 0.000 0.217 311 P C 1.425 178.636 177.300 -0.149 0.000 1.150 311 P CA 1.075 64.196 63.100 0.034 0.000 0.832 311 P CB 0.301 32.159 31.700 0.263 0.000 0.787 312 Q N -0.842 118.619 119.800 -0.565 0.000 2.124 312 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 312 Q C 2.227 178.074 176.000 -0.255 0.000 0.977 312 Q CA 1.421 56.823 55.803 -0.668 0.000 0.850 312 Q CB -0.400 27.730 28.738 -1.014 0.000 0.901 312 Q HN 0.425 nan 8.270 nan 0.000 0.429 313 H N -0.982 117.993 119.070 -0.159 0.000 2.357 313 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 313 H C 1.891 177.005 175.328 -0.356 0.000 1.082 313 H CA 1.343 57.308 56.048 -0.137 0.000 1.342 313 H CB 0.008 29.641 29.762 -0.215 0.000 1.389 313 H HN 0.361 nan 8.280 nan 0.000 0.511 314 A N 0.155 122.757 122.820 -0.363 0.000 2.019 314 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 314 A C 2.030 179.262 177.584 -0.586 0.000 1.164 314 A CA 1.497 53.102 52.037 -0.720 0.000 0.644 314 A CB -0.696 17.557 19.000 -1.244 0.000 0.805 314 A HN 0.591 nan 8.150 nan 0.000 0.449 315 Y N 0.082 120.211 120.300 -0.285 0.000 2.269 315 Y HA 0.078 4.628 4.550 -0.000 0.000 0.294 315 Y C 1.802 177.770 175.900 0.113 0.000 1.120 315 Y CA 1.203 59.380 58.100 0.128 0.000 1.159 315 Y CB -0.242 38.401 38.460 0.306 0.000 1.024 315 Y HN 0.166 nan 8.280 nan 0.000 0.532 316 L N 0.548 121.717 121.223 -0.090 0.000 2.131 316 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 316 L C 2.160 179.019 176.870 -0.018 0.000 1.092 316 L CA 1.728 56.519 54.840 -0.082 0.000 0.759 316 L CB -0.634 41.508 42.059 0.138 0.000 0.903 316 L HN 0.302 nan 8.230 nan 0.000 0.435 317 N N -0.577 118.155 118.700 0.054 0.000 2.216 317 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 317 N C 2.008 177.517 175.510 -0.003 0.000 1.017 317 N CA 1.434 54.541 53.050 0.095 0.000 0.861 317 N CB 0.006 38.481 38.487 -0.020 0.000 0.986 317 N HN 0.066 nan 8.380 nan 0.000 0.428 318 S N -0.150 115.524 115.700 -0.043 0.000 2.368 318 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 318 S C 1.747 176.324 174.600 -0.038 0.000 1.030 318 S CA 1.332 59.544 58.200 0.020 0.000 0.999 318 S CB -0.482 62.831 63.200 0.188 0.000 0.844 318 S HN 0.533 nan 8.310 nan 0.000 0.459 319 I N -2.627 117.843 120.570 -0.165 0.000 3.728 319 I HA 0.423 4.593 4.170 -0.000 0.000 0.307 319 I C 1.433 177.503 176.117 -0.079 0.000 1.276 319 I CA 0.553 61.772 61.300 -0.136 0.000 1.285 319 I CB -0.425 37.430 38.000 -0.242 0.000 1.038 319 I HN 0.405 nan 8.210 nan 0.000 0.445 320 G N 2.182 110.944 108.800 -0.062 0.000 2.176 320 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 320 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 320 G C 1.008 175.880 174.900 -0.047 0.000 0.979 320 G CA 0.479 45.558 45.100 -0.035 0.000 0.641 320 G HN 0.406 nan 8.290 nan 0.000 0.530 321 R N 0.981 121.443 120.500 -0.064 0.000 2.081 321 R HA 0.428 4.768 4.340 -0.000 0.000 0.235 321 R C 1.369 177.610 176.300 -0.099 0.000 1.131 321 R CA 2.491 58.553 56.100 -0.065 0.000 0.960 321 R CB -0.495 29.775 30.300 -0.051 0.000 0.856 321 R HN 1.316 nan 8.270 nan 0.000 0.436 322 A N -0.330 122.448 122.820 -0.070 0.000 2.413 322 A HA 0.594 4.913 4.320 -0.000 0.000 0.307 322 A C -1.560 175.942 177.584 -0.136 0.000 1.087 322 A CA -0.851 51.081 52.037 -0.175 0.000 0.750 322 A CB 1.341 20.258 19.000 -0.139 0.000 1.296 322 A HN 0.202 nan 8.150 nan 0.000 0.423 323 D N 0.284 120.492 120.400 -0.320 0.000 2.256 323 D HA 0.548 5.188 4.640 -0.000 0.000 0.246 323 D C -1.576 174.442 176.300 -0.471 0.000 1.042 323 D CA 0.497 54.363 54.000 -0.224 0.000 0.841 323 D CB 1.313 42.025 40.800 -0.148 0.000 1.223 323 D HN 0.373 nan 8.370 nan 0.000 0.470 324 Y N 0.378 120.646 120.300 -0.054 0.000 2.350 324 Y HA 0.416 4.965 4.550 -0.000 0.000 0.338 324 Y C 0.504 176.347 175.900 -0.095 0.000 0.961 324 Y CA -0.893 57.166 58.100 -0.068 0.000 1.100 324 Y CB 1.615 40.039 38.460 -0.059 0.000 1.179 324 Y HN 0.117 nan 8.280 nan 0.000 0.454 325 V N -0.577 119.304 119.914 -0.054 0.000 3.164 325 V HA 0.957 5.077 4.120 -0.000 0.000 0.313 325 V C -0.333 175.751 176.094 -0.017 0.000 1.188 325 V CA -0.968 61.292 62.300 -0.067 0.000 1.058 325 V CB 1.690 33.364 31.823 -0.249 0.000 1.110 325 V HN 0.702 nan 8.190 nan 0.000 0.453 326 S N 0.365 116.085 115.700 0.033 0.000 2.671 326 S HA 0.887 5.357 4.470 -0.000 0.000 0.299 326 S C -1.120 173.542 174.600 0.104 0.000 1.116 326 S CA -0.769 57.470 58.200 0.066 0.000 0.912 326 S CB 2.006 65.253 63.200 0.079 0.000 1.130 326 S HN 0.897 nan 8.310 nan 0.000 0.501 327 I N 2.189 122.852 120.570 0.155 0.000 2.610 327 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 327 I C 0.571 176.817 176.117 0.215 0.000 1.163 327 I CA -0.145 61.272 61.300 0.195 0.000 1.044 327 I CB 2.010 40.156 38.000 0.244 0.000 1.251 327 I HN 1.095 nan 8.210 nan 0.000 0.424 328 T N 0.758 115.384 114.554 0.120 0.000 2.726 328 T HA 0.167 4.517 4.350 -0.000 0.000 0.294 328 T C 0.892 175.625 174.700 0.055 0.000 1.013 328 T CA -0.233 61.931 62.100 0.106 0.000 0.996 328 T CB 1.129 70.051 68.868 0.090 0.000 1.016 328 T HN 0.459 nan 8.240 nan 0.000 0.529 329 D N 0.513 120.960 120.400 0.079 0.000 2.092 329 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 329 D C 1.791 178.082 176.300 -0.015 0.000 0.994 329 D CA 1.381 55.400 54.000 0.032 0.000 0.828 329 D CB -0.416 40.457 40.800 0.122 0.000 0.963 329 D HN 0.618 nan 8.370 nan 0.000 0.450 330 D N 0.313 120.733 120.400 0.032 0.000 2.144 330 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 330 D C 1.946 178.243 176.300 -0.005 0.000 0.984 330 D CA 0.702 54.714 54.000 0.019 0.000 0.834 330 D CB -0.217 40.606 40.800 0.039 0.000 0.955 330 D HN 0.332 nan 8.370 nan 0.000 0.465 331 E N 0.120 120.313 120.200 -0.010 0.000 2.051 331 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 331 E C 2.037 178.599 176.600 -0.062 0.000 0.991 331 E CA 1.038 57.429 56.400 -0.015 0.000 0.799 331 E CB 0.005 29.711 29.700 0.009 0.000 0.748 331 E HN 0.201 nan 8.360 nan 0.000 0.449 332 A N 0.536 123.246 122.820 -0.184 0.000 1.930 332 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 332 A C 1.989 179.519 177.584 -0.090 0.000 1.175 332 A CA 0.836 52.703 52.037 -0.284 0.000 0.627 332 A CB -0.377 18.136 19.000 -0.812 0.000 0.815 332 A HN 0.169 nan 8.150 nan 0.000 0.443 333 L N 0.081 121.259 121.223 -0.075 0.000 2.042 333 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 333 L C 2.504 179.429 176.870 0.093 0.000 1.076 333 L CA 2.033 56.861 54.840 -0.020 0.000 0.749 333 L CB -1.149 40.890 42.059 -0.033 0.000 0.893 333 L HN 0.511 nan 8.230 nan 0.000 0.432 334 E N -0.345 119.890 120.200 0.059 0.000 2.072 334 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 334 E C 2.098 178.753 176.600 0.092 0.000 0.985 334 E CA 1.225 57.669 56.400 0.073 0.000 0.801 334 E CB 0.248 29.972 29.700 0.041 0.000 0.750 334 E HN 0.399 nan 8.360 nan 0.000 0.452 335 A N 0.520 123.388 122.820 0.080 0.000 1.930 335 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 335 A C 2.086 179.738 177.584 0.113 0.000 1.175 335 A CA 1.155 53.238 52.037 0.076 0.000 0.627 335 A CB -0.895 18.138 19.000 0.054 0.000 0.815 335 A HN 0.416 nan 8.150 nan 0.000 0.443 336 F N 0.534 120.481 119.950 -0.004 0.000 2.075 336 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 336 F C 2.214 178.025 175.800 0.019 0.000 1.113 336 F CA 2.330 60.335 58.000 0.009 0.000 1.218 336 F CB -0.160 38.842 39.000 0.003 0.000 0.984 336 F HN 0.139 nan 8.300 nan 0.000 0.472 337 K N -0.426 120.146 120.400 0.286 0.000 2.009 337 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 337 K C 1.999 178.615 176.600 0.027 0.000 1.049 337 K CA 2.160 58.541 56.287 0.156 0.000 0.929 337 K CB -0.483 32.117 32.500 0.167 0.000 0.714 337 K HN 0.273 nan 8.250 nan 0.000 0.440 338 T N 1.586 116.181 114.554 0.070 0.000 2.788 338 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 338 T C 1.651 176.412 174.700 0.102 0.000 1.044 338 T CA 1.131 63.309 62.100 0.130 0.000 1.139 338 T CB -0.137 68.807 68.868 0.126 0.000 0.867 338 T HN 0.109 nan 8.240 nan 0.000 0.454 339 L N 0.487 121.706 121.223 -0.006 0.000 2.093 339 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 339 L C 2.504 179.315 176.870 -0.100 0.000 1.085 339 L CA 1.329 56.143 54.840 -0.043 0.000 0.755 339 L CB -0.671 41.339 42.059 -0.082 0.000 0.904 339 L HN 0.313 nan 8.230 nan 0.000 0.435 340 C N -0.816 118.371 119.300 -0.189 0.000 2.413 340 C HA -0.158 4.302 4.460 -0.000 0.000 0.278 340 C C 2.883 177.788 174.990 -0.141 0.000 1.224 340 C CA 1.026 59.924 59.018 -0.200 0.000 1.732 340 C CB -0.901 26.686 27.740 -0.256 0.000 2.050 340 C HN 0.553 nan 8.230 nan 0.000 0.463 341 R N 0.354 120.758 120.500 -0.160 0.000 2.096 341 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 341 R C 1.645 177.714 176.300 -0.386 0.000 1.127 341 R CA 1.815 57.751 56.100 -0.273 0.000 0.968 341 R CB -0.769 29.318 30.300 -0.355 0.000 0.861 341 R HN 0.733 nan 8.270 nan 0.000 0.440 342 H N -2.164 116.879 119.070 -0.046 0.000 2.654 342 H HA 0.255 4.811 4.556 -0.000 0.000 0.264 342 H C 0.921 176.222 175.328 -0.045 0.000 0.954 342 H CA 0.676 56.700 56.048 -0.041 0.000 1.199 342 H CB 0.692 30.431 29.762 -0.039 0.000 1.446 342 H HN 0.097 nan 8.280 nan 0.000 0.516 343 E N -0.788 119.431 120.200 0.030 0.000 2.541 343 E HA 0.199 4.549 4.350 -0.000 0.000 0.219 343 E C 1.064 177.647 176.600 -0.028 0.000 0.922 343 E CA 0.504 56.904 56.400 0.001 0.000 1.095 343 E CB 1.029 30.727 29.700 -0.003 0.000 1.112 343 E HN 0.369 nan 8.360 nan 0.000 0.516 344 G N 1.320 110.090 108.800 -0.050 0.000 2.176 344 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 344 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 344 G C 0.038 174.903 174.900 -0.058 0.000 1.024 344 G CA 0.588 45.654 45.100 -0.055 0.000 0.755 344 G HN 0.229 nan 8.290 nan 0.000 0.507 345 I N 0.556 121.080 120.570 -0.077 0.000 2.447 345 I HA 0.413 4.582 4.170 -0.000 0.000 0.287 345 I C 0.420 176.450 176.117 -0.145 0.000 1.023 345 I CA -1.114 60.139 61.300 -0.078 0.000 1.083 345 I CB 1.732 39.702 38.000 -0.051 0.000 1.245 345 I HN -0.064 nan 8.210 nan 0.000 0.434 346 I N 8.207 128.694 120.570 -0.139 0.000 2.291 346 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 346 I C -2.175 173.863 176.117 -0.130 0.000 1.064 346 I CA -1.612 59.548 61.300 -0.232 0.000 1.269 346 I CB 0.589 38.521 38.000 -0.114 0.000 1.418 346 I HN 0.238 nan 8.210 nan 0.000 0.485 347 P HA 0.294 nan 4.420 nan 0.000 0.290 347 P C -0.480 176.945 177.300 0.208 0.000 1.275 347 P CA -0.413 62.699 63.100 0.020 0.000 0.841 347 P CB 1.659 33.363 31.700 0.008 0.000 1.042 348 A N 2.998 125.929 122.820 0.185 0.000 2.466 348 A HA 0.078 4.398 4.320 -0.000 0.000 0.238 348 A C 1.609 179.343 177.584 0.250 0.000 1.074 348 A CA -0.164 51.999 52.037 0.209 0.000 0.774 348 A CB -0.596 18.489 19.000 0.143 0.000 1.015 348 A HN 0.646 nan 8.150 nan 0.000 0.498 349 L N 0.468 121.812 121.223 0.202 0.000 2.456 349 L HA -0.132 4.208 4.340 -0.000 0.000 0.224 349 L C 2.120 179.129 176.870 0.232 0.000 1.148 349 L CA 1.034 55.966 54.840 0.152 0.000 0.825 349 L CB -0.383 41.687 42.059 0.018 0.000 0.937 349 L HN 0.859 nan 8.230 nan 0.000 0.450 350 E N -0.168 120.146 120.200 0.191 0.000 2.016 350 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 350 E C 2.327 179.041 176.600 0.189 0.000 0.985 350 E CA 1.489 57.987 56.400 0.164 0.000 0.802 350 E CB -0.063 29.693 29.700 0.092 0.000 0.762 350 E HN 0.249 nan 8.360 nan 0.000 0.448 351 S N 0.482 116.269 115.700 0.145 0.000 2.370 351 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 351 S C 2.104 176.789 174.600 0.143 0.000 1.033 351 S CA 1.150 59.420 58.200 0.117 0.000 1.011 351 S CB -0.417 62.841 63.200 0.097 0.000 0.852 351 S HN 0.105 nan 8.310 nan 0.000 0.457 352 S N 1.035 116.836 115.700 0.168 0.000 2.407 352 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 352 S C 1.595 176.245 174.600 0.083 0.000 1.036 352 S CA 1.545 59.825 58.200 0.133 0.000 1.013 352 S CB -0.449 62.850 63.200 0.165 0.000 0.820 352 S HN 0.617 nan 8.310 nan 0.000 0.476 353 H N 0.936 120.047 119.070 0.069 0.000 2.389 353 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 353 H C 2.303 177.674 175.328 0.072 0.000 1.081 353 H CA 1.343 57.425 56.048 0.058 0.000 1.345 353 H CB -0.320 29.459 29.762 0.029 0.000 1.393 353 H HN 0.425 nan 8.280 nan 0.000 0.520 354 A N 0.698 123.630 122.820 0.186 0.000 1.898 354 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 354 A C 2.299 179.960 177.584 0.129 0.000 1.181 354 A CA 1.010 53.128 52.037 0.135 0.000 0.620 354 A CB -0.688 18.364 19.000 0.087 0.000 0.819 354 A HN 0.416 nan 8.150 nan 0.000 0.442 355 L N -0.561 120.723 121.223 0.102 0.000 2.046 355 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 355 L C 2.825 179.733 176.870 0.063 0.000 1.077 355 L CA 1.618 56.502 54.840 0.072 0.000 0.747 355 L CB -0.614 41.480 42.059 0.059 0.000 0.896 355 L HN 0.437 nan 8.230 nan 0.000 0.432 356 A N -1.014 121.850 122.820 0.073 0.000 1.940 356 A HA -0.325 3.994 4.320 -0.000 0.000 0.219 356 A C 1.998 179.623 177.584 0.068 0.000 1.176 356 A CA 2.007 54.077 52.037 0.055 0.000 0.631 356 A CB -0.827 18.197 19.000 0.040 0.000 0.814 356 A HN 0.671 nan 8.150 nan 0.000 0.446 357 H N -0.529 118.562 119.070 0.034 0.000 2.403 357 H HA 0.223 4.779 4.556 -0.000 0.000 0.298 357 H C 2.153 177.489 175.328 0.014 0.000 1.059 357 H CA 1.386 57.451 56.048 0.027 0.000 1.363 357 H CB -0.162 29.621 29.762 0.034 0.000 1.410 357 H HN 0.385 nan 8.280 nan 0.000 0.528 358 A N 0.245 123.065 122.820 -0.001 0.000 1.933 358 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 358 A C 2.150 179.683 177.584 -0.085 0.000 1.175 358 A CA 1.320 53.332 52.037 -0.043 0.000 0.628 358 A CB -0.651 18.359 19.000 0.016 0.000 0.814 358 A HN 0.385 nan 8.150 nan 0.000 0.444 359 L N -0.122 121.064 121.223 -0.063 0.000 2.046 359 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 359 L C 2.344 179.158 176.870 -0.093 0.000 1.077 359 L CA 2.129 56.932 54.840 -0.062 0.000 0.747 359 L CB -0.762 41.277 42.059 -0.033 0.000 0.896 359 L HN 0.460 nan 8.230 nan 0.000 0.432 360 K N -1.081 119.236 120.400 -0.138 0.000 2.026 360 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 360 K C 2.182 178.671 176.600 -0.185 0.000 1.048 360 K CA 1.582 57.771 56.287 -0.163 0.000 0.929 360 K CB -0.113 32.253 32.500 -0.223 0.000 0.713 360 K HN 0.163 nan 8.250 nan 0.000 0.439 361 M N 0.298 119.738 119.600 -0.266 0.000 2.080 361 M HA -0.239 4.240 4.480 -0.000 0.000 0.260 361 M C 2.366 178.602 176.300 -0.106 0.000 1.068 361 M CA 1.742 56.927 55.300 -0.191 0.000 1.109 361 M CB -0.152 32.336 32.600 -0.187 0.000 1.342 361 M HN 0.319 nan 8.290 nan 0.000 0.405 362 M N -0.496 119.047 119.600 -0.094 0.000 2.066 362 M HA -0.252 4.228 4.480 -0.000 0.000 0.259 362 M C 2.187 178.451 176.300 -0.060 0.000 1.074 362 M CA 1.886 57.146 55.300 -0.067 0.000 1.114 362 M CB -0.200 32.361 32.600 -0.064 0.000 1.306 362 M HN 0.062 nan 8.290 nan 0.000 0.411 363 R N -0.149 120.314 120.500 -0.063 0.000 2.127 363 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 363 R C 1.947 178.220 176.300 -0.045 0.000 1.134 363 R CA 1.840 57.909 56.100 -0.052 0.000 0.975 363 R CB -0.146 30.124 30.300 -0.050 0.000 0.865 363 R HN 0.531 nan 8.270 nan 0.000 0.447 364 E N -0.764 119.405 120.200 -0.051 0.000 2.170 364 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 364 E C 0.256 176.836 176.600 -0.034 0.000 0.981 364 E CA 0.619 56.995 56.400 -0.041 0.000 0.830 364 E CB 0.460 30.132 29.700 -0.047 0.000 0.775 364 E HN 0.067 nan 8.360 nan 0.000 0.470 365 Q N -0.403 119.374 119.800 -0.038 0.000 2.928 365 Q HA 0.109 4.449 4.340 -0.000 0.000 0.353 365 Q C -2.109 173.873 176.000 -0.031 0.000 0.870 365 Q CA -1.227 54.558 55.803 -0.030 0.000 0.963 365 Q CB 1.318 30.037 28.738 -0.031 0.000 1.419 365 Q HN 0.043 nan 8.270 nan 0.000 0.396 366 P HA -0.150 nan 4.420 nan 0.000 0.225 366 P C 0.462 177.746 177.300 -0.026 0.000 1.148 366 P CA 0.984 64.065 63.100 -0.031 0.000 0.779 366 P CB 0.675 32.356 31.700 -0.031 0.000 0.780 367 E N -0.439 119.748 120.200 -0.021 0.000 2.447 367 E HA 0.067 4.416 4.350 -0.000 0.000 0.195 367 E C 0.840 177.430 176.600 -0.016 0.000 1.028 367 E CA 0.054 56.443 56.400 -0.018 0.000 0.876 367 E CB -0.293 29.398 29.700 -0.015 0.000 0.885 367 E HN 0.086 nan 8.360 nan 0.000 0.500 368 K N 1.566 121.955 120.400 -0.019 0.000 2.379 368 K HA 0.015 4.335 4.320 -0.000 0.000 0.284 368 K C -0.406 176.184 176.600 -0.016 0.000 1.044 368 K CA 0.058 56.334 56.287 -0.017 0.000 0.974 368 K CB 0.442 32.930 32.500 -0.020 0.000 0.962 368 K HN 0.041 nan 8.250 nan 0.000 0.474 369 E N 3.646 123.838 120.200 -0.012 0.000 2.257 369 E HA 0.007 4.356 4.350 -0.000 0.000 0.278 369 E C -0.884 175.710 176.600 -0.009 0.000 1.049 369 E CA 0.177 56.572 56.400 -0.009 0.000 0.876 369 E CB 0.792 30.489 29.700 -0.005 0.000 1.035 369 E HN 0.418 nan 8.360 nan 0.000 0.419 370 Q N 3.402 123.198 119.800 -0.007 0.000 2.271 370 Q HA 0.298 4.638 4.340 -0.000 0.000 0.268 370 Q C -1.686 174.318 176.000 0.007 0.000 1.021 370 Q CA -0.857 54.942 55.803 -0.008 0.000 0.802 370 Q CB 1.637 30.365 28.738 -0.016 0.000 1.282 370 Q HN 0.345 nan 8.270 nan 0.000 0.431 371 L N 4.724 125.951 121.223 0.008 0.000 2.283 371 L HA 0.466 4.805 4.340 -0.000 0.000 0.281 371 L C -1.950 174.930 176.870 0.016 0.000 1.033 371 L CA -0.371 54.490 54.840 0.035 0.000 0.848 371 L CB 0.692 42.765 42.059 0.024 0.000 1.226 371 L HN 0.464 nan 8.230 nan 0.000 0.429 372 L N 5.595 126.846 121.223 0.048 0.000 2.334 372 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 372 L C -0.485 176.430 176.870 0.076 0.000 1.014 372 L CA -0.579 54.279 54.840 0.031 0.000 0.815 372 L CB 2.118 44.191 42.059 0.022 0.000 1.268 372 L HN 0.280 nan 8.230 nan 0.000 0.428 373 V N 3.619 123.552 119.914 0.031 0.000 2.483 373 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 373 V C -0.372 175.756 176.094 0.057 0.000 1.027 373 V CA -0.755 61.582 62.300 0.062 0.000 0.855 373 V CB 2.202 34.027 31.823 0.003 0.000 0.995 373 V HN 0.418 nan 8.190 nan 0.000 0.424 374 V N 3.884 123.845 119.914 0.078 0.000 2.435 374 V HA 0.410 4.530 4.120 -0.000 0.000 0.290 374 V C 0.099 176.235 176.094 0.070 0.000 1.030 374 V CA -0.710 61.633 62.300 0.072 0.000 0.881 374 V CB 2.000 33.862 31.823 0.066 0.000 0.983 374 V HN 0.881 nan 8.190 nan 0.000 0.445 375 N N 3.854 122.589 118.700 0.058 0.000 2.401 375 N HA 0.189 4.929 4.740 -0.000 0.000 0.255 375 N C -0.651 174.876 175.510 0.027 0.000 1.110 375 N CA -0.254 52.819 53.050 0.038 0.000 0.949 375 N CB 0.860 39.347 38.487 0.000 0.000 1.110 375 N HN 0.545 nan 8.380 nan 0.000 0.490 376 L N 3.808 125.056 121.223 0.042 0.000 2.389 376 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 376 L C 1.442 178.342 176.870 0.050 0.000 1.167 376 L CA 0.108 54.976 54.840 0.047 0.000 1.045 376 L CB -0.432 41.657 42.059 0.050 0.000 1.351 376 L HN 0.679 nan 8.230 nan 0.000 0.419 377 S N 0.949 116.665 115.700 0.026 0.000 2.419 377 S HA 0.102 4.571 4.470 -0.000 0.000 0.235 377 S C 0.897 175.600 174.600 0.172 0.000 1.019 377 S CA 0.548 58.773 58.200 0.041 0.000 0.982 377 S CB -0.309 62.812 63.200 -0.132 0.000 0.789 377 S HN 0.648 nan 8.310 nan 0.000 0.490 378 G N -0.409 108.465 108.800 0.123 0.000 2.649 378 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 378 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 378 G C -1.499 173.455 174.900 0.089 0.000 1.426 378 G CA -1.223 43.946 45.100 0.116 0.000 0.794 378 G HN 0.230 nan 8.290 nan 0.000 0.483 379 R N -1.041 119.504 120.500 0.075 0.000 2.490 379 R HA 0.495 4.835 4.340 -0.000 0.000 0.278 379 R C 1.240 177.600 176.300 0.101 0.000 1.069 379 R CA 0.491 56.632 56.100 0.068 0.000 1.080 379 R CB 1.130 31.458 30.300 0.047 0.000 1.030 379 R HN 0.584 nan 8.270 nan 0.000 0.491 380 G N 1.156 110.029 108.800 0.120 0.000 3.233 380 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.234 380 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.234 380 G C 0.321 175.351 174.900 0.217 0.000 1.137 380 G CA -0.188 45.046 45.100 0.224 0.000 0.763 380 G HN 0.639 nan 8.290 nan 0.000 0.549 381 D N 0.941 121.421 120.400 0.133 0.000 2.182 381 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 381 D C 2.111 178.483 176.300 0.120 0.000 0.986 381 D CA 0.738 54.812 54.000 0.123 0.000 0.847 381 D CB 0.206 41.051 40.800 0.075 0.000 0.942 381 D HN 0.323 nan 8.370 nan 0.000 0.467 382 K N 0.650 121.105 120.400 0.091 0.000 2.044 382 K HA -0.141 4.178 4.320 -0.000 0.000 0.210 382 K C 1.030 177.673 176.600 0.073 0.000 1.049 382 K CA 1.224 57.541 56.287 0.051 0.000 0.927 382 K CB 0.145 32.676 32.500 0.052 0.000 0.713 382 K HN 0.081 nan 8.250 nan 0.000 0.443 383 D N 0.691 121.166 120.400 0.125 0.000 2.336 383 D HA -0.046 4.593 4.640 -0.000 0.000 0.229 383 D C 1.587 177.974 176.300 0.145 0.000 1.061 383 D CA 0.158 54.216 54.000 0.096 0.000 0.875 383 D CB 0.214 41.028 40.800 0.023 0.000 0.904 383 D HN 0.165 nan 8.370 nan 0.000 0.525 384 I N 0.548 121.281 120.570 0.271 0.000 2.208 384 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 384 I C 2.063 178.369 176.117 0.316 0.000 1.097 384 I CA 1.061 62.556 61.300 0.326 0.000 1.363 384 I CB -1.006 37.203 38.000 0.349 0.000 1.051 384 I HN -0.050 nan 8.210 nan 0.000 0.413 385 F N 1.332 121.309 119.950 0.046 0.000 2.113 385 F HA -0.127 4.399 4.527 -0.000 0.000 0.297 385 F C 2.757 178.600 175.800 0.072 0.000 1.103 385 F CA 1.350 59.374 58.000 0.041 0.000 1.248 385 F CB -1.588 37.417 39.000 0.009 0.000 0.999 385 F HN 0.023 nan 8.300 nan 0.000 0.475 386 T N -0.143 114.548 114.554 0.228 0.000 2.684 386 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 386 T C 2.282 177.004 174.700 0.036 0.000 1.036 386 T CA 1.617 63.780 62.100 0.104 0.000 1.148 386 T CB -0.605 68.291 68.868 0.046 0.000 0.863 386 T HN 0.023 nan 8.240 nan 0.000 0.436 387 V N 0.723 120.618 119.914 -0.031 0.000 2.515 387 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 387 V C 2.197 178.288 176.094 -0.005 0.000 1.058 387 V CA 1.900 64.135 62.300 -0.108 0.000 1.064 387 V CB -0.698 30.945 31.823 -0.300 0.000 0.675 387 V HN 0.587 nan 8.190 nan 0.000 0.461 388 H N 0.456 119.509 119.070 -0.029 0.000 2.353 388 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 388 H C 1.098 176.404 175.328 -0.038 0.000 1.090 388 H CA 1.576 57.598 56.048 -0.042 0.000 1.327 388 H CB -0.005 29.694 29.762 -0.105 0.000 1.383 388 H HN 0.449 nan 8.280 nan 0.000 0.508 389 D N 0.000 120.444 120.400 0.073 0.000 6.856 389 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 389 D CA 0.000 54.020 54.000 0.034 0.000 0.868 389 D CB 0.000 40.854 40.800 0.091 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683