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 1ubs_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHTTNQVL 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 DIFTVHDIL 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 0.000 174.698 174.700 -0.004 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 4 L N 0.381 121.620 121.223 0.026 0.000 2.179 4 L HA 0.345 4.685 4.340 -0.001 0.000 0.208 4 L C 0.652 177.535 176.870 0.022 0.000 1.096 4 L CA 0.783 55.634 54.840 0.019 0.000 0.779 4 L CB -0.312 41.762 42.059 0.025 0.000 0.922 4 L HN 0.490 nan 8.230 nan 0.000 0.443 5 L N -1.765 119.491 121.223 0.056 0.000 2.286 5 L HA 0.325 4.664 4.340 -0.001 0.000 0.265 5 L C -0.279 176.503 176.870 -0.148 0.000 1.012 5 L CA -0.708 54.147 54.840 0.024 0.000 0.818 5 L CB 1.411 43.563 42.059 0.155 0.000 1.337 5 L HN -0.109 nan 8.230 nan 0.000 0.438 6 N N 0.375 118.948 118.700 -0.213 0.000 2.458 6 N HA 0.221 4.961 4.740 -0.001 0.000 0.270 6 N C -1.995 173.107 175.510 -0.680 0.000 1.102 6 N CA -1.272 51.564 53.050 -0.357 0.000 0.967 6 N CB 1.275 39.605 38.487 -0.262 0.000 1.078 6 N HN 0.321 nan 8.380 nan 0.000 0.471 7 P HA 0.041 nan 4.420 nan 0.000 0.241 7 P C -1.074 175.774 177.300 -0.754 0.000 1.191 7 P CA 0.794 63.291 63.100 -1.005 0.000 0.771 7 P CB 0.126 31.346 31.700 -0.798 0.000 0.929 8 Y N -1.186 118.805 120.300 -0.515 0.000 2.524 8 Y HA 0.503 5.053 4.550 -0.001 0.000 0.344 8 Y C -0.095 175.437 175.900 -0.614 0.000 1.012 8 Y CA -0.981 56.902 58.100 -0.363 0.000 1.068 8 Y CB 1.314 39.651 38.460 -0.206 0.000 1.249 8 Y HN -0.316 nan 8.280 nan 0.000 0.468 9 F N 2.019 121.996 119.950 0.044 0.000 2.359 9 F HA 0.525 5.052 4.527 -0.000 0.000 0.370 9 F C 0.851 176.455 175.800 -0.328 0.000 1.077 9 F CA -0.348 57.469 58.000 -0.305 0.000 1.136 9 F CB 0.862 39.772 39.000 -0.150 0.000 1.387 9 F HN 0.768 nan 8.300 nan 0.000 0.468 10 G N 3.126 111.727 108.800 -0.332 0.000 2.561 10 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.289 10 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.289 10 G C 0.996 175.897 174.900 0.002 0.000 1.169 10 G CA 0.604 45.716 45.100 0.020 0.000 0.980 10 G HN 0.722 nan 8.290 nan 0.000 0.550 11 E N -0.009 120.122 120.200 -0.115 0.000 2.481 11 E HA 0.433 4.783 4.350 -0.001 0.000 0.198 11 E C 0.111 176.604 176.600 -0.177 0.000 1.027 11 E CA -0.390 55.835 56.400 -0.293 0.000 0.900 11 E CB 0.096 29.527 29.700 -0.450 0.000 0.993 11 E HN 0.346 nan 8.360 nan 0.000 0.482 12 F N 0.831 120.999 119.950 0.363 0.000 2.397 12 F HA 0.648 5.175 4.527 -0.001 0.000 0.331 12 F C 1.244 177.290 175.800 0.410 0.000 1.090 12 F CA 0.458 58.680 58.000 0.370 0.000 1.065 12 F CB 1.839 41.017 39.000 0.297 0.000 1.184 12 F HN 0.146 nan 8.300 nan 0.000 0.499 13 G N 0.354 109.424 108.800 0.451 0.000 2.317 13 G HA2 0.459 4.419 3.960 -0.001 0.000 0.196 13 G HA3 0.459 4.419 3.960 -0.001 0.000 0.196 13 G C -0.123 174.639 174.900 -0.230 0.000 1.255 13 G CA -0.028 45.124 45.100 0.086 0.000 1.243 13 G HN 1.821 nan 8.290 nan 0.000 0.535 14 G N -1.160 107.075 108.800 -0.942 0.000 2.660 14 G HA2 0.290 4.250 3.960 -0.001 0.000 0.215 14 G HA3 0.290 4.250 3.960 -0.001 0.000 0.215 14 G C 0.014 174.693 174.900 -0.369 0.000 1.345 14 G CA 0.507 45.060 45.100 -0.911 0.000 0.877 14 G HN 1.589 nan 8.290 nan 0.000 0.549 15 M N 0.268 119.615 119.600 -0.422 0.000 2.952 15 M HA 0.311 4.791 4.480 -0.001 0.000 0.259 15 M C -1.042 175.081 176.300 -0.295 0.000 1.306 15 M CA -0.074 55.075 55.300 -0.252 0.000 0.626 15 M CB 1.113 33.587 32.600 -0.211 0.000 1.423 15 M HN 0.408 nan 8.290 nan 0.000 0.459 16 Y N 1.532 121.815 120.300 -0.027 0.000 2.667 16 Y HA 0.356 4.905 4.550 -0.000 0.000 0.340 16 Y C 0.432 176.322 175.900 -0.016 0.000 1.303 16 Y CA -0.700 57.399 58.100 -0.002 0.000 1.769 16 Y CB -0.246 38.233 38.460 0.033 0.000 1.804 16 Y HN 0.264 nan 8.280 nan 0.000 0.451 17 V N -1.189 118.747 119.914 0.038 0.000 3.001 17 V HA 0.743 4.863 4.120 -0.001 0.000 0.314 17 V C -2.552 173.540 176.094 -0.002 0.000 1.099 17 V CA -3.377 58.933 62.300 0.016 0.000 0.989 17 V CB 1.536 33.348 31.823 -0.019 0.000 1.040 17 V HN 0.116 nan 8.190 nan 0.000 0.434 18 P HA 0.116 nan 4.420 nan 0.000 0.266 18 P C 0.453 177.722 177.300 -0.052 0.000 1.193 18 P CA 0.168 63.259 63.100 -0.015 0.000 0.770 18 P CB 0.508 32.201 31.700 -0.011 0.000 0.836 19 Q N 2.464 122.236 119.800 -0.047 0.000 2.152 19 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 19 Q C 1.670 177.608 176.000 -0.104 0.000 0.985 19 Q CA 1.532 57.295 55.803 -0.067 0.000 0.863 19 Q CB -0.833 27.878 28.738 -0.045 0.000 0.904 19 Q HN 0.598 nan 8.270 nan 0.000 0.422 20 I N -0.758 119.752 120.570 -0.100 0.000 2.423 20 I HA -0.240 3.929 4.170 -0.001 0.000 0.254 20 I C 1.219 177.173 176.117 -0.272 0.000 1.151 20 I CA 1.030 62.249 61.300 -0.134 0.000 1.421 20 I CB 0.144 38.096 38.000 -0.079 0.000 1.079 20 I HN 0.261 nan 8.210 nan 0.000 0.431 21 L N -0.105 120.945 121.223 -0.288 0.000 2.558 21 L HA -0.012 4.328 4.340 -0.001 0.000 0.225 21 L C 2.228 178.850 176.870 -0.412 0.000 1.128 21 L CA -0.181 54.385 54.840 -0.457 0.000 0.868 21 L CB -0.199 41.668 42.059 -0.319 0.000 1.006 21 L HN 0.259 nan 8.230 nan 0.000 0.454 22 M N 0.190 119.625 119.600 -0.275 0.000 2.086 22 M HA -0.107 4.372 4.480 -0.001 0.000 0.261 22 M C -0.213 175.941 176.300 -0.243 0.000 1.067 22 M CA 1.959 57.133 55.300 -0.211 0.000 1.116 22 M CB -2.012 30.502 32.600 -0.142 0.000 1.348 22 M HN 0.056 nan 8.290 nan 0.000 0.407 23 P HA -0.108 nan 4.420 nan 0.000 0.216 23 P C 1.285 178.403 177.300 -0.302 0.000 1.150 23 P CA 2.055 65.010 63.100 -0.240 0.000 0.843 23 P CB -0.302 31.286 31.700 -0.187 0.000 0.787 24 A N -0.446 122.004 122.820 -0.617 0.000 1.902 24 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 24 A C 2.278 179.764 177.584 -0.164 0.000 1.181 24 A CA 1.395 53.108 52.037 -0.539 0.000 0.623 24 A CB -1.599 16.639 19.000 -1.270 0.000 0.818 24 A HN 0.123 nan 8.150 nan 0.000 0.443 25 L N -0.329 120.791 121.223 -0.172 0.000 2.093 25 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 25 L C 2.241 179.070 176.870 -0.068 0.000 1.085 25 L CA 1.083 55.896 54.840 -0.045 0.000 0.755 25 L CB -0.657 41.373 42.059 -0.048 0.000 0.904 25 L HN 0.426 nan 8.230 nan 0.000 0.435 26 N N -0.173 118.481 118.700 -0.076 0.000 2.216 26 N HA -0.206 4.533 4.740 -0.001 0.000 0.183 26 N C 1.852 177.347 175.510 -0.024 0.000 1.017 26 N CA 0.984 54.005 53.050 -0.048 0.000 0.861 26 N CB -0.050 38.407 38.487 -0.050 0.000 0.986 26 N HN 0.457 nan 8.380 nan 0.000 0.428 27 Q N 0.718 120.514 119.800 -0.008 0.000 2.084 27 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 27 Q C 2.119 178.144 176.000 0.042 0.000 0.978 27 Q CA 1.021 56.843 55.803 0.033 0.000 0.844 27 Q CB -0.039 28.747 28.738 0.079 0.000 0.898 27 Q HN 0.193 nan 8.270 nan 0.000 0.426 28 L N 1.187 122.441 121.223 0.052 0.000 2.046 28 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 28 L C 2.217 179.067 176.870 -0.033 0.000 1.077 28 L CA 2.216 57.078 54.840 0.035 0.000 0.747 28 L CB -0.622 41.467 42.059 0.050 0.000 0.896 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 E N -0.586 119.566 120.200 -0.079 0.000 2.106 29 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 29 E C 1.903 178.512 176.600 0.016 0.000 0.984 29 E CA 1.333 57.688 56.400 -0.076 0.000 0.806 29 E CB -0.071 29.562 29.700 -0.113 0.000 0.750 29 E HN 0.688 nan 8.360 nan 0.000 0.458 30 E N 0.359 120.559 120.200 0.000 0.000 2.051 30 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 30 E C 2.128 178.711 176.600 -0.029 0.000 0.991 30 E CA 0.923 57.318 56.400 -0.008 0.000 0.799 30 E CB -0.181 29.513 29.700 -0.010 0.000 0.748 30 E HN 0.331 nan 8.360 nan 0.000 0.449 31 A N 1.253 124.062 122.820 -0.019 0.000 1.908 31 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 31 A C 2.009 179.527 177.584 -0.109 0.000 1.181 31 A CA 1.369 53.376 52.037 -0.050 0.000 0.627 31 A CB -0.765 18.229 19.000 -0.009 0.000 0.818 31 A HN 0.346 nan 8.150 nan 0.000 0.445 32 F N 0.795 120.640 119.950 -0.175 0.000 2.084 32 F HA -0.137 4.390 4.527 -0.001 0.000 0.296 32 F C 2.206 177.886 175.800 -0.201 0.000 1.111 32 F CA 2.013 59.884 58.000 -0.215 0.000 1.224 32 F CB -0.431 38.429 39.000 -0.233 0.000 0.991 32 F HN 0.018 nan 8.300 nan 0.000 0.471 33 V N 2.801 122.549 119.914 -0.278 0.000 2.332 33 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 33 V C 2.781 178.682 176.094 -0.322 0.000 1.055 33 V CA 2.271 64.384 62.300 -0.312 0.000 1.038 33 V CB -1.127 30.642 31.823 -0.089 0.000 0.651 33 V HN 0.456 nan 8.190 nan 0.000 0.450 34 R N 1.615 121.966 120.500 -0.248 0.000 2.066 34 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 34 R C 2.257 178.381 176.300 -0.293 0.000 1.131 34 R CA 2.024 58.002 56.100 -0.204 0.000 0.955 34 R CB -0.971 29.249 30.300 -0.133 0.000 0.851 34 R HN 0.371 nan 8.270 nan 0.000 0.432 35 A N 1.886 124.434 122.820 -0.453 0.000 1.873 35 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 35 A C 2.268 179.489 177.584 -0.604 0.000 1.193 35 A CA 1.721 53.313 52.037 -0.741 0.000 0.629 35 A CB -0.609 17.627 19.000 -1.274 0.000 0.826 35 A HN 0.447 nan 8.150 nan 0.000 0.447 36 Q N -0.303 119.110 119.800 -0.645 0.000 2.152 36 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 36 Q C 1.790 177.671 176.000 -0.199 0.000 0.985 36 Q CA 1.866 57.409 55.803 -0.433 0.000 0.863 36 Q CB -0.293 28.071 28.738 -0.623 0.000 0.904 36 Q HN 0.730 nan 8.270 nan 0.000 0.422 37 K N 0.352 120.637 120.400 -0.192 0.000 2.400 37 K HA -0.020 4.300 4.320 -0.001 0.000 0.194 37 K C 0.117 176.693 176.600 -0.040 0.000 1.033 37 K CA -0.044 56.188 56.287 -0.092 0.000 1.021 37 K CB 0.310 32.755 32.500 -0.090 0.000 0.808 37 K HN 0.019 nan 8.250 nan 0.000 0.505 38 D N 1.407 121.786 120.400 -0.035 0.000 2.365 38 D HA 0.063 4.702 4.640 -0.001 0.000 0.237 38 D C -1.910 174.454 176.300 0.106 0.000 1.190 38 D CA -2.504 51.515 54.000 0.032 0.000 0.867 38 D CB 1.526 42.341 40.800 0.025 0.000 1.050 38 D HN -0.126 nan 8.370 nan 0.000 0.491 39 P HA -0.141 nan 4.420 nan 0.000 0.218 39 P C 1.070 178.419 177.300 0.082 0.000 1.149 39 P CA 0.872 64.016 63.100 0.075 0.000 0.817 39 P CB 0.097 31.823 31.700 0.043 0.000 0.785 40 E N -0.959 119.290 120.200 0.082 0.000 2.208 40 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 40 E C 1.734 178.389 176.600 0.091 0.000 0.988 40 E CA 0.653 57.092 56.400 0.065 0.000 0.828 40 E CB -0.901 28.830 29.700 0.051 0.000 0.763 40 E HN 0.210 nan 8.360 nan 0.000 0.478 41 F N 2.048 121.998 119.950 -0.001 0.000 2.187 41 F HA -0.044 4.482 4.527 -0.000 0.000 0.295 41 F C 2.355 178.184 175.800 0.049 0.000 1.091 41 F CA 1.072 59.070 58.000 -0.002 0.000 1.308 41 F CB -0.019 38.962 39.000 -0.033 0.000 1.030 41 F HN -0.135 nan 8.300 nan 0.000 0.487 42 Q N 1.000 120.960 119.800 0.266 0.000 2.061 42 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 42 Q C 2.524 178.562 176.000 0.063 0.000 0.984 42 Q CA 1.790 57.724 55.803 0.217 0.000 0.846 42 Q CB -1.373 27.481 28.738 0.194 0.000 0.902 42 Q HN 0.546 nan 8.270 nan 0.000 0.421 43 A N 0.865 123.701 122.820 0.026 0.000 1.902 43 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 43 A C 2.104 179.655 177.584 -0.055 0.000 1.181 43 A CA 1.696 53.726 52.037 -0.013 0.000 0.623 43 A CB -0.489 18.510 19.000 -0.002 0.000 0.818 43 A HN 0.426 nan 8.150 nan 0.000 0.443 44 Q N -2.104 117.635 119.800 -0.102 0.000 2.172 44 Q HA -0.051 4.288 4.340 -0.001 0.000 0.200 44 Q C 1.883 177.802 176.000 -0.134 0.000 0.964 44 Q CA 1.161 56.881 55.803 -0.138 0.000 0.855 44 Q CB -0.217 28.408 28.738 -0.188 0.000 0.918 44 Q HN 0.698 nan 8.270 nan 0.000 0.444 45 F N 1.291 120.984 119.950 -0.428 0.000 2.113 45 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 45 F C 2.076 177.757 175.800 -0.198 0.000 1.103 45 F CA 1.216 58.974 58.000 -0.402 0.000 1.248 45 F CB -0.690 37.995 39.000 -0.524 0.000 0.999 45 F HN -0.002 nan 8.300 nan 0.000 0.475 46 A N -0.290 122.416 122.820 -0.190 0.000 1.933 46 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 46 A C 1.964 179.461 177.584 -0.145 0.000 1.175 46 A CA 1.972 53.875 52.037 -0.224 0.000 0.628 46 A CB -1.276 17.651 19.000 -0.121 0.000 0.814 46 A HN 0.487 nan 8.150 nan 0.000 0.444 47 D N -0.295 120.048 120.400 -0.094 0.000 2.097 47 D HA -0.126 4.514 4.640 -0.001 0.000 0.195 47 D C 1.881 178.157 176.300 -0.040 0.000 0.989 47 D CA 1.317 55.281 54.000 -0.060 0.000 0.827 47 D CB -0.145 40.624 40.800 -0.052 0.000 0.966 47 D HN 0.411 nan 8.370 nan 0.000 0.456 48 L N 0.007 121.205 121.223 -0.042 0.000 2.046 48 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 48 L C 2.550 179.453 176.870 0.055 0.000 1.077 48 L CA 0.626 55.476 54.840 0.017 0.000 0.747 48 L CB -0.448 41.608 42.059 -0.004 0.000 0.896 48 L HN 0.233 nan 8.230 nan 0.000 0.432 49 L N -0.082 121.096 121.223 -0.076 0.000 2.046 49 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 49 L C 2.729 179.570 176.870 -0.049 0.000 1.077 49 L CA 1.520 56.299 54.840 -0.103 0.000 0.747 49 L CB -0.434 41.446 42.059 -0.298 0.000 0.896 49 L HN 0.285 nan 8.230 nan 0.000 0.432 50 K N 0.008 120.373 120.400 -0.058 0.000 2.021 50 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 50 K C 1.770 178.363 176.600 -0.012 0.000 1.047 50 K CA 1.236 57.501 56.287 -0.037 0.000 0.943 50 K CB 0.065 32.538 32.500 -0.045 0.000 0.725 50 K HN 0.234 nan 8.250 nan 0.000 0.439 51 N N -0.555 118.150 118.700 0.009 0.000 2.446 51 N HA -0.104 4.635 4.740 -0.001 0.000 0.179 51 N C 1.118 176.668 175.510 0.066 0.000 1.054 51 N CA 0.772 53.837 53.050 0.023 0.000 0.905 51 N CB 0.201 38.700 38.487 0.021 0.000 0.973 51 N HN 0.320 nan 8.380 nan 0.000 0.448 52 Y N 0.402 120.667 120.300 -0.059 0.000 2.609 52 Y HA 0.406 4.955 4.550 -0.000 0.000 0.281 52 Y C 2.092 177.960 175.900 -0.054 0.000 1.132 52 Y CA 0.468 58.525 58.100 -0.071 0.000 1.264 52 Y CB -0.101 38.329 38.460 -0.049 0.000 1.325 52 Y HN -0.055 nan 8.280 nan 0.000 0.514 53 A N -0.408 122.387 122.820 -0.042 0.000 2.030 53 A HA 0.405 4.725 4.320 -0.001 0.000 0.215 53 A C 1.656 179.222 177.584 -0.031 0.000 1.164 53 A CA 1.012 53.028 52.037 -0.036 0.000 0.697 53 A CB -0.844 18.204 19.000 0.081 0.000 0.827 53 A HN 0.983 nan 8.150 nan 0.000 0.457 54 G N -0.662 108.116 108.800 -0.037 0.000 2.151 54 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.156 54 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.156 54 G C -0.002 174.887 174.900 -0.018 0.000 1.017 54 G CA -0.142 44.939 45.100 -0.031 0.000 0.686 54 G HN 0.519 nan 8.290 nan 0.000 0.503 55 R N 0.386 120.873 120.500 -0.023 0.000 2.531 55 R HA 0.480 4.819 4.340 -0.001 0.000 0.273 55 R C -2.285 174.000 176.300 -0.026 0.000 1.070 55 R CA -1.388 54.697 56.100 -0.025 0.000 1.112 55 R CB 0.668 30.940 30.300 -0.047 0.000 1.049 55 R HN 0.146 nan 8.270 nan 0.000 0.508 56 P HA 0.059 nan 4.420 nan 0.000 0.278 56 P C -0.388 176.915 177.300 0.005 0.000 1.238 56 P CA -0.415 62.680 63.100 -0.007 0.000 0.794 56 P CB 0.751 32.449 31.700 -0.004 0.000 0.955 57 T N -1.140 113.423 114.554 0.016 0.000 2.882 57 T HA 0.617 4.966 4.350 -0.001 0.000 0.287 57 T C 0.377 175.096 174.700 0.032 0.000 1.014 57 T CA -0.767 61.348 62.100 0.025 0.000 1.049 57 T CB 0.596 69.485 68.868 0.035 0.000 1.001 57 T HN 0.472 nan 8.240 nan 0.000 0.525 58 A N 1.465 124.307 122.820 0.036 0.000 2.313 58 A HA 0.600 4.919 4.320 -0.001 0.000 0.261 58 A C -0.220 177.405 177.584 0.067 0.000 1.090 58 A CA -0.752 51.313 52.037 0.047 0.000 0.807 58 A CB 0.031 19.057 19.000 0.043 0.000 1.055 58 A HN 0.903 nan 8.150 nan 0.000 0.492 59 L N 1.304 122.580 121.223 0.089 0.000 2.366 59 L HA 0.400 4.740 4.340 -0.001 0.000 0.266 59 L C -0.201 176.806 176.870 0.229 0.000 1.010 59 L CA 0.263 55.188 54.840 0.142 0.000 0.879 59 L CB 1.163 43.276 42.059 0.091 0.000 1.228 59 L HN 0.623 nan 8.230 nan 0.000 0.439 60 T N 3.887 118.549 114.554 0.180 0.000 2.749 60 T HA 0.196 4.546 4.350 -0.001 0.000 0.295 60 T C -0.018 174.694 174.700 0.020 0.000 0.936 60 T CA -0.272 61.892 62.100 0.106 0.000 1.060 60 T CB 0.561 69.454 68.868 0.040 0.000 0.904 60 T HN 0.432 nan 8.240 nan 0.000 0.500 61 K N 2.874 123.169 120.400 -0.175 0.000 2.339 61 K HA 0.249 4.569 4.320 -0.001 0.000 0.286 61 K C -0.303 176.117 176.600 -0.300 0.000 1.050 61 K CA -0.610 55.299 56.287 -0.630 0.000 0.956 61 K CB 0.229 32.311 32.500 -0.697 0.000 0.990 61 K HN 0.611 nan 8.250 nan 0.000 0.475 62 C N 4.220 123.362 119.300 -0.262 0.000 2.644 62 C HA 0.090 4.550 4.460 -0.001 0.000 0.417 62 C C 1.515 176.428 174.990 -0.128 0.000 1.304 62 C CA -0.536 58.397 59.018 -0.142 0.000 2.035 62 C CB 0.643 28.318 27.740 -0.109 0.000 2.673 62 C HN 0.879 nan 8.230 nan 0.000 0.602 63 Q N 1.891 121.645 119.800 -0.076 0.000 2.387 63 Q HA 0.033 4.372 4.340 -0.001 0.000 0.208 63 Q C 1.054 177.035 176.000 -0.032 0.000 0.935 63 Q CA 0.938 56.706 55.803 -0.057 0.000 0.891 63 Q CB -0.048 28.667 28.738 -0.038 0.000 1.007 63 Q HN 0.724 nan 8.270 nan 0.000 0.548 64 N N 0.808 119.505 118.700 -0.005 0.000 2.348 64 N HA 0.008 4.747 4.740 -0.001 0.000 0.183 64 N C 1.801 177.326 175.510 0.024 0.000 1.094 64 N CA 0.375 53.447 53.050 0.037 0.000 0.885 64 N CB 0.389 38.932 38.487 0.092 0.000 1.065 64 N HN 0.214 nan 8.380 nan 0.000 0.472 65 I N 0.110 120.663 120.570 -0.029 0.000 2.761 65 I HA 0.010 4.180 4.170 -0.001 0.000 0.261 65 I C 1.653 177.713 176.117 -0.096 0.000 1.198 65 I CA 0.966 62.200 61.300 -0.110 0.000 1.482 65 I CB -1.716 36.193 38.000 -0.151 0.000 1.100 65 I HN -0.036 nan 8.210 nan 0.000 0.445 66 T N -1.357 113.155 114.554 -0.069 0.000 3.163 66 T HA 0.616 4.966 4.350 -0.001 0.000 0.252 66 T C 0.856 175.529 174.700 -0.045 0.000 1.056 66 T CA -0.033 62.031 62.100 -0.061 0.000 0.947 66 T CB -0.803 68.028 68.868 -0.063 0.000 1.016 66 T HN 0.423 nan 8.240 nan 0.000 0.554 67 A N 0.635 123.434 122.820 -0.035 0.000 2.520 67 A HA 0.537 4.857 4.320 -0.001 0.000 0.245 67 A C 1.666 179.237 177.584 -0.021 0.000 1.072 67 A CA 0.264 52.289 52.037 -0.021 0.000 0.761 67 A CB -1.021 17.977 19.000 -0.003 0.000 1.004 67 A HN 1.515 nan 8.150 nan 0.000 0.499 68 G N 1.813 110.602 108.800 -0.018 0.000 2.157 68 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.248 68 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.248 68 G C 0.340 175.227 174.900 -0.021 0.000 0.979 68 G CA 0.544 45.634 45.100 -0.017 0.000 0.650 68 G HN 1.212 nan 8.290 nan 0.000 0.529 69 T N -1.345 113.194 114.554 -0.025 0.000 2.907 69 T HA 0.631 4.980 4.350 -0.001 0.000 0.290 69 T C 0.885 175.571 174.700 -0.024 0.000 1.066 69 T CA -0.675 61.408 62.100 -0.027 0.000 1.012 69 T CB 1.688 70.534 68.868 -0.037 0.000 1.184 69 T HN 0.139 nan 8.240 nan 0.000 0.522 70 R N 0.242 120.729 120.500 -0.022 0.000 2.468 70 R HA 0.242 4.581 4.340 -0.001 0.000 0.280 70 R C -0.056 176.235 176.300 -0.016 0.000 0.963 70 R CA -0.021 56.069 56.100 -0.016 0.000 1.083 70 R CB 0.470 30.762 30.300 -0.013 0.000 1.200 70 R HN 0.433 nan 8.270 nan 0.000 0.541 71 T N 0.744 115.285 114.554 -0.023 0.000 2.806 71 T HA 0.199 4.549 4.350 -0.001 0.000 0.290 71 T C 0.026 174.712 174.700 -0.022 0.000 0.966 71 T CA 0.136 62.223 62.100 -0.021 0.000 1.060 71 T CB 1.750 70.598 68.868 -0.033 0.000 0.927 71 T HN -0.081 nan 8.240 nan 0.000 0.485 72 T N 4.220 118.771 114.554 -0.005 0.000 2.770 72 T HA 0.493 4.843 4.350 -0.001 0.000 0.283 72 T C -0.680 174.021 174.700 0.003 0.000 0.988 72 T CA -0.594 61.496 62.100 -0.016 0.000 0.957 72 T CB 0.783 69.674 68.868 0.038 0.000 0.930 72 T HN 0.260 nan 8.240 nan 0.000 0.443 73 L N 4.458 125.644 121.223 -0.061 0.000 2.307 73 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 73 L C -1.646 175.176 176.870 -0.080 0.000 1.023 73 L CA -0.735 54.090 54.840 -0.024 0.000 0.810 73 L CB 0.708 42.740 42.059 -0.046 0.000 1.231 73 L HN 0.588 nan 8.230 nan 0.000 0.423 74 Y N 4.597 124.894 120.300 -0.004 0.000 2.446 74 Y HA 0.620 5.169 4.550 -0.001 0.000 0.345 74 Y C -0.636 175.269 175.900 0.009 0.000 0.984 74 Y CA -0.606 57.497 58.100 0.005 0.000 1.058 74 Y CB 2.011 40.478 38.460 0.011 0.000 1.220 74 Y HN 0.392 nan 8.280 nan 0.000 0.455 75 L N 3.654 124.973 121.223 0.159 0.000 2.313 75 L HA 0.476 4.815 4.340 -0.001 0.000 0.283 75 L C -0.590 176.345 176.870 0.109 0.000 1.013 75 L CA -1.141 53.759 54.840 0.100 0.000 0.816 75 L CB 1.606 43.696 42.059 0.052 0.000 1.236 75 L HN 0.418 nan 8.230 nan 0.000 0.419 76 K N 3.810 124.265 120.400 0.092 0.000 2.262 76 K HA 0.221 4.541 4.320 -0.001 0.000 0.282 76 K C -0.268 176.373 176.600 0.069 0.000 1.066 76 K CA -0.281 56.057 56.287 0.085 0.000 0.901 76 K CB 0.601 33.153 32.500 0.087 0.000 1.089 76 K HN 0.288 nan 8.250 nan 0.000 0.476 77 R N 4.572 125.110 120.500 0.063 0.000 3.701 77 R HA 0.064 4.404 4.340 -0.001 0.000 0.210 77 R C -0.282 176.048 176.300 0.051 0.000 1.598 77 R CA -0.123 56.007 56.100 0.051 0.000 1.427 77 R CB 0.126 30.451 30.300 0.042 0.000 1.339 77 R HN 0.689 nan 8.270 nan 0.000 0.720 78 E N 1.091 121.328 120.200 0.062 0.000 2.481 78 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 78 E C 0.953 177.593 176.600 0.066 0.000 1.047 78 E CA 0.499 56.945 56.400 0.076 0.000 0.867 78 E CB 0.271 30.041 29.700 0.116 0.000 0.858 78 E HN 0.516 nan 8.360 nan 0.000 0.513 79 D N 0.242 120.674 120.400 0.053 0.000 2.312 79 D HA -0.144 4.496 4.640 -0.001 0.000 0.211 79 D C 1.560 177.875 176.300 0.026 0.000 0.964 79 D CA 0.368 54.392 54.000 0.041 0.000 0.877 79 D CB -0.215 40.605 40.800 0.032 0.000 0.924 79 D HN 0.237 nan 8.370 nan 0.000 0.515 80 L N -0.125 121.114 121.223 0.025 0.000 2.611 80 L HA 0.192 4.532 4.340 -0.001 0.000 0.229 80 L C 0.612 177.492 176.870 0.018 0.000 1.137 80 L CA -0.437 54.413 54.840 0.018 0.000 0.901 80 L CB 0.003 42.073 42.059 0.017 0.000 1.098 80 L HN 0.007 nan 8.230 nan 0.000 0.456 81 L N -0.210 121.024 121.223 0.020 0.000 2.395 81 L HA 0.184 4.523 4.340 -0.001 0.000 0.269 81 L C 0.467 177.340 176.870 0.006 0.000 1.133 81 L CA -0.195 54.656 54.840 0.017 0.000 0.812 81 L CB 0.509 42.581 42.059 0.022 0.000 1.125 81 L HN 0.031 nan 8.230 nan 0.000 0.452 82 H N 3.094 122.112 119.070 -0.087 0.000 3.070 82 H HA 0.380 4.936 4.556 -0.001 0.000 0.313 82 H C 0.980 176.259 175.328 -0.082 0.000 0.997 82 H CA 0.816 56.785 56.048 -0.131 0.000 1.438 82 H CB 0.334 29.925 29.762 -0.285 0.000 1.455 82 H HN 0.744 nan 8.280 nan 0.000 0.575 83 G N 2.532 111.019 108.800 -0.522 0.000 2.259 83 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 83 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 83 G C 1.172 175.977 174.900 -0.159 0.000 1.001 83 G CA 0.496 45.363 45.100 -0.388 0.000 0.627 83 G HN 1.813 nan 8.290 nan 0.000 0.501 84 G N -0.810 107.931 108.800 -0.098 0.000 2.157 84 G HA2 0.404 4.364 3.960 -0.001 0.000 0.239 84 G HA3 0.404 4.364 3.960 -0.001 0.000 0.239 84 G C 0.561 175.459 174.900 -0.002 0.000 0.982 84 G CA 1.068 46.149 45.100 -0.031 0.000 0.650 84 G HN 2.567 nan 8.290 nan 0.000 0.527 85 A N -1.074 121.736 122.820 -0.017 0.000 2.601 85 A HA 0.709 5.028 4.320 -0.001 0.000 0.291 85 A C 0.829 178.400 177.584 -0.022 0.000 1.075 85 A CA 0.557 52.608 52.037 0.022 0.000 0.671 85 A CB -0.005 18.995 19.000 0.000 0.000 1.277 85 A HN 1.206 nan 8.150 nan 0.000 0.417 86 H N 0.234 119.321 119.070 0.029 0.000 2.489 86 H HA -0.137 4.419 4.556 -0.001 0.000 0.295 86 H C 1.527 176.891 175.328 0.060 0.000 1.082 86 H CA 2.228 58.301 56.048 0.042 0.000 1.295 86 H CB -1.346 28.439 29.762 0.039 0.000 1.380 86 H HN 0.729 nan 8.280 nan 0.000 0.548 87 T N -1.193 112.912 114.554 -0.749 0.000 2.822 87 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 87 T C 1.811 176.455 174.700 -0.093 0.000 1.064 87 T CA 1.824 63.684 62.100 -0.401 0.000 1.131 87 T CB -0.964 67.750 68.868 -0.257 0.000 0.858 87 T HN 0.404 nan 8.240 nan 0.000 0.483 88 T N 2.120 116.633 114.554 -0.069 0.000 2.867 88 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 88 T C 1.863 176.617 174.700 0.089 0.000 1.057 88 T CA 1.453 63.559 62.100 0.011 0.000 1.136 88 T CB -0.540 68.321 68.868 -0.012 0.000 0.874 88 T HN 0.645 nan 8.240 nan 0.000 0.466 89 N N 1.699 120.462 118.700 0.105 0.000 2.025 89 N HA -0.208 4.532 4.740 -0.001 0.000 0.194 89 N C 2.037 177.732 175.510 0.309 0.000 1.044 89 N CA 1.589 54.747 53.050 0.180 0.000 0.851 89 N CB -0.265 38.330 38.487 0.179 0.000 1.036 89 N HN 0.569 nan 8.380 nan 0.000 0.422 90 Q N 0.809 120.784 119.800 0.292 0.000 2.123 90 Q HA 0.021 4.361 4.340 -0.001 0.000 0.199 90 Q C 1.776 177.926 176.000 0.250 0.000 0.966 90 Q CA 1.025 57.046 55.803 0.364 0.000 0.845 90 Q CB -0.559 28.382 28.738 0.339 0.000 0.907 90 Q HN 0.107 nan 8.270 nan 0.000 0.439 91 V N 0.667 120.689 119.914 0.180 0.000 2.594 91 V HA -0.201 3.918 4.120 -0.001 0.000 0.253 91 V C 2.092 178.229 176.094 0.073 0.000 1.069 91 V CA 1.515 63.886 62.300 0.117 0.000 1.082 91 V CB -0.342 31.515 31.823 0.058 0.000 0.680 91 V HN 0.431 nan 8.190 nan 0.000 0.469 92 L N -0.571 120.709 121.223 0.094 0.000 2.068 92 L HA 0.058 4.398 4.340 -0.001 0.000 0.204 92 L C 2.615 179.395 176.870 -0.150 0.000 1.076 92 L CA 1.530 56.408 54.840 0.063 0.000 0.753 92 L CB -1.064 41.115 42.059 0.200 0.000 0.910 92 L HN 0.414 nan 8.230 nan 0.000 0.439 93 G N -1.072 107.451 108.800 -0.462 0.000 2.422 93 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 93 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 93 G C 1.511 176.041 174.900 -0.617 0.000 1.140 93 G CA 0.180 44.386 45.100 -1.489 0.000 0.775 93 G HN 0.331 nan 8.290 nan 0.000 0.545 94 Q N 0.033 119.766 119.800 -0.113 0.000 2.079 94 Q HA 0.019 4.358 4.340 -0.001 0.000 0.200 94 Q C 3.034 179.030 176.000 -0.006 0.000 0.974 94 Q CA 1.136 57.024 55.803 0.142 0.000 0.840 94 Q CB -0.213 28.700 28.738 0.291 0.000 0.898 94 Q HN 0.473 nan 8.270 nan 0.000 0.430 95 A N 0.516 123.329 122.820 -0.012 0.000 1.969 95 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 95 A C 1.950 179.506 177.584 -0.046 0.000 1.169 95 A CA 0.972 52.999 52.037 -0.018 0.000 0.635 95 A CB -0.314 18.678 19.000 -0.012 0.000 0.810 95 A HN 0.220 nan 8.150 nan 0.000 0.445 96 L N -1.212 119.967 121.223 -0.074 0.000 2.072 96 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 96 L C 2.303 179.237 176.870 0.106 0.000 1.079 96 L CA 1.402 56.218 54.840 -0.041 0.000 0.752 96 L CB -0.814 41.115 42.059 -0.218 0.000 0.906 96 L HN 0.422 nan 8.230 nan 0.000 0.436 97 L N -0.587 120.706 121.223 0.116 0.000 2.056 97 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 97 L C 2.494 179.325 176.870 -0.064 0.000 1.078 97 L CA 1.824 56.705 54.840 0.068 0.000 0.749 97 L CB -0.783 41.334 42.059 0.096 0.000 0.901 97 L HN 0.202 nan 8.230 nan 0.000 0.433 98 A N -0.652 122.068 122.820 -0.166 0.000 1.908 98 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 98 A C 2.346 179.920 177.584 -0.017 0.000 1.181 98 A CA 1.999 53.944 52.037 -0.154 0.000 0.627 98 A CB -0.505 18.433 19.000 -0.104 0.000 0.818 98 A HN 0.486 nan 8.150 nan 0.000 0.445 99 K N -1.048 119.351 120.400 -0.001 0.000 2.097 99 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 99 K C 2.316 178.932 176.600 0.027 0.000 1.050 99 K CA 1.200 57.497 56.287 0.016 0.000 0.938 99 K CB -0.154 32.350 32.500 0.007 0.000 0.718 99 K HN 0.423 nan 8.250 nan 0.000 0.442 100 R N 0.670 121.193 120.500 0.038 0.000 2.152 100 R HA -0.023 4.317 4.340 -0.001 0.000 0.232 100 R C 1.827 178.141 176.300 0.023 0.000 1.117 100 R CA 1.188 57.312 56.100 0.040 0.000 0.981 100 R CB 0.047 30.380 30.300 0.056 0.000 0.870 100 R HN 0.151 nan 8.270 nan 0.000 0.451 101 M N -1.234 118.380 119.600 0.024 0.000 2.495 101 M HA 0.168 4.648 4.480 -0.001 0.000 0.237 101 M C 0.849 177.176 176.300 0.046 0.000 1.131 101 M CA 0.684 56.007 55.300 0.039 0.000 1.032 101 M CB 1.165 33.803 32.600 0.063 0.000 1.513 101 M HN 0.401 nan 8.290 nan 0.000 0.488 102 G N 1.339 110.161 108.800 0.038 0.000 2.143 102 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.248 102 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.248 102 G C -0.066 174.863 174.900 0.048 0.000 0.991 102 G CA -0.089 45.032 45.100 0.035 0.000 0.689 102 G HN 0.336 nan 8.290 nan 0.000 0.522 103 K N 0.356 120.797 120.400 0.068 0.000 2.126 103 K HA 0.604 4.924 4.320 -0.001 0.000 0.257 103 K C 1.209 177.855 176.600 0.076 0.000 1.007 103 K CA 0.237 56.582 56.287 0.097 0.000 0.928 103 K CB 1.485 34.084 32.500 0.166 0.000 1.013 103 K HN 0.623 nan 8.250 nan 0.000 0.473 104 S N -0.730 115.017 115.700 0.079 0.000 2.787 104 S HA 0.172 4.642 4.470 -0.001 0.000 0.255 104 S C -0.033 174.606 174.600 0.065 0.000 1.051 104 S CA -0.435 57.800 58.200 0.058 0.000 1.124 104 S CB 0.484 63.708 63.200 0.040 0.000 1.104 104 S HN 0.583 nan 8.310 nan 0.000 0.623 105 E N 0.487 120.744 120.200 0.096 0.000 2.336 105 E HA 0.650 5.000 4.350 -0.001 0.000 0.267 105 E C -1.530 175.153 176.600 0.140 0.000 0.906 105 E CA -0.883 55.578 56.400 0.102 0.000 0.781 105 E CB 1.588 31.351 29.700 0.105 0.000 1.261 105 E HN 0.165 nan 8.360 nan 0.000 0.436 106 I N 2.814 123.453 120.570 0.115 0.000 2.569 106 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 106 I C -0.810 175.370 176.117 0.106 0.000 1.088 106 I CA -0.515 60.861 61.300 0.126 0.000 1.047 106 I CB 1.601 39.661 38.000 0.100 0.000 1.237 106 I HN 0.504 nan 8.210 nan 0.000 0.421 107 I N 4.840 125.486 120.570 0.127 0.000 2.433 107 I HA 0.781 4.951 4.170 -0.001 0.000 0.292 107 I C 0.008 176.280 176.117 0.257 0.000 1.001 107 I CA -0.465 60.938 61.300 0.172 0.000 1.119 107 I CB 2.043 40.141 38.000 0.162 0.000 1.289 107 I HN 0.665 nan 8.210 nan 0.000 0.438 108 A N 5.333 128.306 122.820 0.256 0.000 2.539 108 A HA 0.780 5.100 4.320 -0.001 0.000 0.296 108 A C -1.143 176.641 177.584 0.333 0.000 1.073 108 A CA -0.602 51.612 52.037 0.297 0.000 0.700 108 A CB 1.840 20.904 19.000 0.106 0.000 1.296 108 A HN 0.653 nan 8.150 nan 0.000 0.405 109 E N 0.701 121.122 120.200 0.367 0.000 2.207 109 E HA 0.760 5.109 4.350 -0.001 0.000 0.270 109 E C -1.154 175.580 176.600 0.224 0.000 0.927 109 E CA -0.623 55.936 56.400 0.265 0.000 0.799 109 E CB 1.962 31.785 29.700 0.204 0.000 1.172 109 E HN 0.498 nan 8.360 nan 0.000 0.404 110 T N 0.795 115.437 114.554 0.147 0.000 2.956 110 T HA 0.587 4.937 4.350 -0.001 0.000 0.312 110 T C 0.086 174.824 174.700 0.063 0.000 1.151 110 T CA 0.042 62.212 62.100 0.117 0.000 1.024 110 T CB 1.321 70.257 68.868 0.113 0.000 1.140 110 T HN 0.521 nan 8.240 nan 0.000 0.473 111 G N 1.509 110.335 108.800 0.043 0.000 2.728 111 G HA2 0.413 4.372 3.960 -0.001 0.000 0.223 111 G HA3 0.413 4.372 3.960 -0.001 0.000 0.223 111 G C 1.614 176.533 174.900 0.031 0.000 1.379 111 G CA 0.660 45.778 45.100 0.031 0.000 0.870 111 G HN 0.898 nan 8.290 nan 0.000 0.591 112 A N -0.699 122.139 122.820 0.030 0.000 2.014 112 A HA 0.413 4.732 4.320 -0.001 0.000 0.218 112 A C 2.040 179.647 177.584 0.039 0.000 1.163 112 A CA 1.926 53.982 52.037 0.032 0.000 0.652 112 A CB -0.476 18.544 19.000 0.032 0.000 0.808 112 A HN 1.866 nan 8.150 nan 0.000 0.449 113 G N -2.276 106.548 108.800 0.042 0.000 2.211 113 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.201 113 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.201 113 G C 0.883 175.799 174.900 0.026 0.000 0.997 113 G CA 0.738 45.860 45.100 0.035 0.000 0.652 113 G HN 0.332 nan 8.290 nan 0.000 0.500 114 Q N -0.108 119.712 119.800 0.032 0.000 2.079 114 Q HA 0.050 4.390 4.340 -0.001 0.000 0.200 114 Q C 1.971 177.975 176.000 0.006 0.000 0.974 114 Q CA 2.433 58.243 55.803 0.012 0.000 0.840 114 Q CB -0.389 28.357 28.738 0.013 0.000 0.898 114 Q HN 0.838 nan 8.270 nan 0.000 0.430 115 H N -1.347 117.690 119.070 -0.055 0.000 2.395 115 H HA 0.067 4.623 4.556 -0.001 0.000 0.299 115 H C 1.727 177.029 175.328 -0.043 0.000 1.070 115 H CA 1.678 57.685 56.048 -0.067 0.000 1.356 115 H CB -0.342 29.375 29.762 -0.076 0.000 1.401 115 H HN 0.276 nan 8.280 nan 0.000 0.524 116 G N 0.301 109.061 108.800 -0.067 0.000 2.459 116 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 116 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 116 G C 1.817 176.638 174.900 -0.131 0.000 1.183 116 G CA 1.329 46.366 45.100 -0.105 0.000 0.776 116 G HN 0.371 nan 8.290 nan 0.000 0.552 117 V N 1.638 121.501 119.914 -0.086 0.000 2.287 117 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 117 V C 3.348 179.378 176.094 -0.107 0.000 1.053 117 V CA 2.203 64.456 62.300 -0.079 0.000 1.027 117 V CB -0.902 30.889 31.823 -0.055 0.000 0.646 117 V HN 0.498 nan 8.190 nan 0.000 0.447 118 A N -0.879 121.858 122.820 -0.138 0.000 1.969 118 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 118 A C 2.461 179.959 177.584 -0.143 0.000 1.169 118 A CA 2.077 54.034 52.037 -0.132 0.000 0.635 118 A CB -0.523 18.405 19.000 -0.121 0.000 0.810 118 A HN 0.515 nan 8.150 nan 0.000 0.445 119 S N -0.202 115.350 115.700 -0.247 0.000 2.357 119 S HA 0.026 4.496 4.470 -0.001 0.000 0.221 119 S C 2.357 176.898 174.600 -0.097 0.000 1.031 119 S CA 1.024 59.098 58.200 -0.209 0.000 0.982 119 S CB -0.439 62.590 63.200 -0.284 0.000 0.853 119 S HN 0.786 nan 8.310 nan 0.000 0.458 120 A N 2.097 124.862 122.820 -0.091 0.000 1.883 120 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 120 A C 2.206 179.776 177.584 -0.023 0.000 1.186 120 A CA 1.856 53.860 52.037 -0.054 0.000 0.624 120 A CB -0.872 18.093 19.000 -0.060 0.000 0.822 120 A HN 0.540 nan 8.150 nan 0.000 0.444 121 L N -1.781 119.438 121.223 -0.006 0.000 2.093 121 L HA 0.146 4.485 4.340 -0.001 0.000 0.208 121 L C 2.393 179.310 176.870 0.079 0.000 1.085 121 L CA 2.219 57.099 54.840 0.068 0.000 0.755 121 L CB -1.239 40.881 42.059 0.102 0.000 0.904 121 L HN 0.188 nan 8.230 nan 0.000 0.435 122 A N -0.401 122.444 122.820 0.041 0.000 1.930 122 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 122 A C 2.428 180.000 177.584 -0.021 0.000 1.175 122 A CA 1.769 53.814 52.037 0.013 0.000 0.627 122 A CB -0.945 18.063 19.000 0.013 0.000 0.815 122 A HN 0.540 nan 8.150 nan 0.000 0.443 123 S N -0.317 115.374 115.700 -0.014 0.000 2.355 123 S HA 0.001 4.471 4.470 -0.001 0.000 0.222 123 S C 2.362 176.950 174.600 -0.019 0.000 1.031 123 S CA 1.122 59.314 58.200 -0.014 0.000 0.993 123 S CB -0.449 62.744 63.200 -0.012 0.000 0.859 123 S HN 0.780 nan 8.310 nan 0.000 0.453 124 A N 1.321 124.133 122.820 -0.013 0.000 1.865 124 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 124 A C 2.156 179.724 177.584 -0.026 0.000 1.191 124 A CA 1.673 53.703 52.037 -0.011 0.000 0.623 124 A CB -0.858 18.145 19.000 0.006 0.000 0.826 124 A HN 0.439 nan 8.150 nan 0.000 0.444 125 L N -0.851 120.345 121.223 -0.045 0.000 2.056 125 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 125 L C 1.933 178.731 176.870 -0.120 0.000 1.078 125 L CA 1.650 56.421 54.840 -0.115 0.000 0.749 125 L CB -0.151 41.745 42.059 -0.272 0.000 0.901 125 L HN 0.377 nan 8.230 nan 0.000 0.433 126 L N -0.596 120.569 121.223 -0.096 0.000 2.607 126 L HA 0.312 4.651 4.340 -0.001 0.000 0.228 126 L C 0.878 177.720 176.870 -0.048 0.000 1.123 126 L CA 0.333 55.125 54.840 -0.081 0.000 0.890 126 L CB -0.431 41.580 42.059 -0.082 0.000 1.103 126 L HN 0.480 nan 8.230 nan 0.000 0.468 127 G N 1.708 110.486 108.800 -0.037 0.000 2.385 127 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.294 127 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.294 127 G C -0.493 174.402 174.900 -0.008 0.000 1.070 127 G CA -0.068 45.019 45.100 -0.022 0.000 1.172 127 G HN 0.210 nan 8.290 nan 0.000 0.516 128 L N -0.532 120.690 121.223 -0.002 0.000 2.333 128 L HA 0.623 4.962 4.340 -0.001 0.000 0.269 128 L C 0.612 177.490 176.870 0.013 0.000 1.010 128 L CA -1.233 53.615 54.840 0.014 0.000 0.818 128 L CB 1.781 43.855 42.059 0.026 0.000 1.306 128 L HN 0.147 nan 8.230 nan 0.000 0.430 129 K N 0.786 121.199 120.400 0.021 0.000 2.174 129 K HA 0.451 4.771 4.320 -0.001 0.000 0.275 129 K C -0.984 175.626 176.600 0.016 0.000 1.015 129 K CA -0.422 55.873 56.287 0.013 0.000 0.933 129 K CB 1.546 34.055 32.500 0.015 0.000 1.025 129 K HN 0.436 nan 8.250 nan 0.000 0.463 130 C N 3.672 122.971 119.300 -0.002 0.000 2.396 130 C HA 0.512 4.972 4.460 -0.001 0.000 0.321 130 C C -0.997 173.972 174.990 -0.036 0.000 1.233 130 C CA -0.712 58.301 59.018 -0.008 0.000 1.440 130 C CB 0.156 27.886 27.740 -0.017 0.000 2.110 130 C HN 0.980 nan 8.230 nan 0.000 0.473 131 R N 5.461 125.934 120.500 -0.045 0.000 2.599 131 R HA 0.865 5.204 4.340 -0.001 0.000 0.295 131 R C -1.534 174.667 176.300 -0.165 0.000 0.963 131 R CA -0.754 55.267 56.100 -0.133 0.000 0.883 131 R CB 1.251 31.446 30.300 -0.175 0.000 1.171 131 R HN 0.652 nan 8.270 nan 0.000 0.450 132 I N 2.723 123.150 120.570 -0.239 0.000 2.466 132 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 132 I C -1.065 174.891 176.117 -0.269 0.000 1.026 132 I CA -1.164 60.042 61.300 -0.156 0.000 1.078 132 I CB 1.764 39.724 38.000 -0.067 0.000 1.249 132 I HN 0.548 nan 8.210 nan 0.000 0.429 133 Y N 6.238 126.550 120.300 0.020 0.000 2.320 133 Y HA 0.641 5.191 4.550 -0.001 0.000 0.334 133 Y C 0.105 176.008 175.900 0.004 0.000 1.055 133 Y CA -0.503 57.599 58.100 0.003 0.000 1.143 133 Y CB 1.666 40.125 38.460 -0.002 0.000 1.193 133 Y HN 0.429 nan 8.280 nan 0.000 0.477 134 M N 2.237 121.903 119.600 0.110 0.000 2.277 134 M HA 0.510 4.990 4.480 -0.001 0.000 0.282 134 M C -0.255 176.055 176.300 0.017 0.000 1.074 134 M CA -0.584 54.749 55.300 0.055 0.000 0.954 134 M CB 1.450 34.065 32.600 0.026 0.000 1.672 134 M HN 0.826 nan 8.290 nan 0.000 0.471 135 G N 2.203 111.012 108.800 0.015 0.000 2.321 135 G HA2 0.311 4.271 3.960 -0.001 0.000 0.237 135 G HA3 0.311 4.271 3.960 -0.001 0.000 0.237 135 G C 0.827 175.705 174.900 -0.037 0.000 1.282 135 G CA 0.319 45.410 45.100 -0.016 0.000 0.886 135 G HN 1.056 nan 8.290 nan 0.000 0.528 136 A N 2.365 125.127 122.820 -0.096 0.000 2.084 136 A HA -0.097 4.223 4.320 -0.001 0.000 0.221 136 A C 2.296 179.894 177.584 0.024 0.000 1.161 136 A CA 1.848 53.844 52.037 -0.069 0.000 0.653 136 A CB -0.194 18.723 19.000 -0.139 0.000 0.802 136 A HN 0.705 nan 8.150 nan 0.000 0.457 137 K N -0.727 119.690 120.400 0.027 0.000 2.076 137 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 137 K C 1.317 177.935 176.600 0.029 0.000 1.051 137 K CA 1.190 57.500 56.287 0.037 0.000 0.949 137 K CB -0.115 32.407 32.500 0.036 0.000 0.726 137 K HN 0.358 nan 8.250 nan 0.000 0.443 138 D N 0.443 120.856 120.400 0.022 0.000 2.117 138 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 138 D C 1.947 178.260 176.300 0.023 0.000 0.982 138 D CA 0.794 54.808 54.000 0.023 0.000 0.828 138 D CB -0.093 40.720 40.800 0.022 0.000 0.967 138 D HN -0.105 nan 8.370 nan 0.000 0.464 139 V N 1.167 121.091 119.914 0.018 0.000 2.255 139 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 139 V C 2.436 178.545 176.094 0.024 0.000 1.051 139 V CA 1.637 63.949 62.300 0.020 0.000 1.018 139 V CB -0.394 31.436 31.823 0.012 0.000 0.641 139 V HN 0.221 nan 8.190 nan 0.000 0.445 140 E N 0.119 120.335 120.200 0.027 0.000 2.219 140 E HA -0.237 4.113 4.350 -0.001 0.000 0.198 140 E C 1.858 178.466 176.600 0.014 0.000 0.998 140 E CA 1.101 57.516 56.400 0.025 0.000 0.818 140 E CB 0.078 29.798 29.700 0.033 0.000 0.741 140 E HN 0.485 nan 8.360 nan 0.000 0.477 141 R N 0.089 120.599 120.500 0.017 0.000 2.659 141 R HA 0.106 4.446 4.340 -0.001 0.000 0.418 141 R C 0.078 176.388 176.300 0.016 0.000 1.076 141 R CA -0.010 56.097 56.100 0.012 0.000 1.093 141 R CB 0.407 30.719 30.300 0.019 0.000 1.400 141 R HN -0.070 nan 8.270 nan 0.000 0.583 142 Q N -0.071 119.740 119.800 0.019 0.000 2.089 142 Q HA 0.393 4.732 4.340 -0.001 0.000 0.248 142 Q C 0.426 176.445 176.000 0.033 0.000 0.828 142 Q CA -0.005 55.816 55.803 0.030 0.000 1.102 142 Q CB 0.969 29.728 28.738 0.034 0.000 1.221 142 Q HN 0.194 nan 8.270 nan 0.000 0.455 143 S N 1.273 116.983 115.700 0.016 0.000 2.381 143 S HA -0.178 4.292 4.470 -0.001 0.000 0.230 143 S C -0.975 173.655 174.600 0.051 0.000 1.052 143 S CA 1.937 60.146 58.200 0.016 0.000 1.068 143 S CB -0.750 62.428 63.200 -0.036 0.000 0.918 143 S HN 0.436 nan 8.310 nan 0.000 0.448 144 P HA -0.081 nan 4.420 nan 0.000 0.214 144 P C 0.782 178.156 177.300 0.123 0.000 1.163 144 P CA 1.296 64.447 63.100 0.085 0.000 0.889 144 P CB -0.176 31.575 31.700 0.085 0.000 0.790 145 N N -1.071 117.683 118.700 0.089 0.000 2.309 145 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 145 N C 1.542 177.094 175.510 0.070 0.000 1.018 145 N CA 0.349 53.441 53.050 0.071 0.000 0.876 145 N CB -0.320 38.197 38.487 0.050 0.000 0.972 145 N HN -0.087 nan 8.380 nan 0.000 0.434 146 V N 0.968 120.932 119.914 0.084 0.000 2.261 146 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 146 V C 1.871 178.036 176.094 0.118 0.000 1.047 146 V CA 1.567 63.916 62.300 0.082 0.000 1.015 146 V CB -0.682 31.188 31.823 0.079 0.000 0.642 146 V HN 0.254 nan 8.190 nan 0.000 0.446 147 F N 1.076 121.023 119.950 -0.005 0.000 2.065 147 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 147 F C 2.661 178.461 175.800 -0.000 0.000 1.112 147 F CA 2.268 60.267 58.000 -0.003 0.000 1.212 147 F CB -0.533 38.467 39.000 -0.001 0.000 0.975 147 F HN -0.058 nan 8.300 nan 0.000 0.476 148 R N -0.379 120.169 120.500 0.080 0.000 2.103 148 R HA -0.235 4.105 4.340 -0.001 0.000 0.242 148 R C 2.386 178.636 176.300 -0.083 0.000 1.142 148 R CA 2.207 58.291 56.100 -0.026 0.000 0.960 148 R CB -0.315 30.008 30.300 0.038 0.000 0.858 148 R HN 0.342 nan 8.270 nan 0.000 0.439 149 M N -0.467 119.104 119.600 -0.049 0.000 2.086 149 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 149 M C 2.274 178.518 176.300 -0.094 0.000 1.067 149 M CA 1.630 56.893 55.300 -0.061 0.000 1.116 149 M CB -0.159 32.418 32.600 -0.038 0.000 1.348 149 M HN 0.123 nan 8.290 nan 0.000 0.407 150 R N 0.365 120.797 120.500 -0.114 0.000 2.075 150 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 150 R C 2.121 178.291 176.300 -0.216 0.000 1.126 150 R CA 1.190 57.206 56.100 -0.139 0.000 0.963 150 R CB -0.749 29.495 30.300 -0.093 0.000 0.858 150 R HN 0.398 nan 8.270 nan 0.000 0.435 151 L N 0.339 121.347 121.223 -0.359 0.000 2.081 151 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 151 L C 2.268 179.036 176.870 -0.170 0.000 1.080 151 L CA 1.432 56.068 54.840 -0.340 0.000 0.754 151 L CB -0.307 41.518 42.059 -0.389 0.000 0.893 151 L HN 0.172 nan 8.230 nan 0.000 0.433 152 M N -0.856 118.667 119.600 -0.128 0.000 2.628 152 M HA 0.125 4.605 4.480 -0.001 0.000 0.232 152 M C 1.186 177.449 176.300 -0.060 0.000 1.128 152 M CA 0.717 55.975 55.300 -0.069 0.000 1.040 152 M CB 0.274 32.850 32.600 -0.041 0.000 1.608 152 M HN 0.368 nan 8.290 nan 0.000 0.507 153 G N 0.439 109.193 108.800 -0.077 0.000 2.136 153 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.242 153 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.242 153 G C 0.045 174.915 174.900 -0.050 0.000 0.989 153 G CA 0.012 45.077 45.100 -0.058 0.000 0.682 153 G HN 0.681 nan 8.290 nan 0.000 0.522 154 A N -0.318 122.468 122.820 -0.058 0.000 2.304 154 A HA 0.745 5.065 4.320 -0.001 0.000 0.301 154 A C 0.266 177.814 177.584 -0.060 0.000 1.132 154 A CA 0.133 52.136 52.037 -0.056 0.000 0.819 154 A CB 0.776 19.740 19.000 -0.060 0.000 1.094 154 A HN 0.583 nan 8.150 nan 0.000 0.492 155 E N 1.584 121.744 120.200 -0.067 0.000 2.167 155 E HA 0.459 4.809 4.350 -0.001 0.000 0.284 155 E C -1.284 175.250 176.600 -0.111 0.000 1.016 155 E CA -0.370 55.984 56.400 -0.077 0.000 0.817 155 E CB 0.884 30.536 29.700 -0.080 0.000 1.080 155 E HN 0.370 nan 8.360 nan 0.000 0.397 156 V N 6.929 126.789 119.914 -0.090 0.000 2.370 156 V HA 0.308 4.427 4.120 -0.001 0.000 0.279 156 V C -0.010 176.017 176.094 -0.112 0.000 1.029 156 V CA -0.457 61.785 62.300 -0.098 0.000 0.870 156 V CB 1.058 32.854 31.823 -0.045 0.000 0.984 156 V HN 0.618 nan 8.190 nan 0.000 0.451 157 I N 7.893 128.354 120.570 -0.182 0.000 2.390 157 I HA 0.367 4.537 4.170 -0.001 0.000 0.283 157 I C -2.387 173.693 176.117 -0.061 0.000 1.016 157 I CA -2.015 59.195 61.300 -0.149 0.000 1.151 157 I CB 2.085 39.885 38.000 -0.333 0.000 1.293 157 I HN 0.418 nan 8.210 nan 0.000 0.458 158 P HA 0.119 nan 4.420 nan 0.000 0.276 158 P C -0.452 176.679 177.300 -0.282 0.000 1.235 158 P CA -0.137 62.869 63.100 -0.156 0.000 0.772 158 P CB 1.330 32.921 31.700 -0.183 0.000 0.871 159 V N 5.022 124.801 119.914 -0.225 0.000 2.383 159 V HA 0.141 4.260 4.120 -0.001 0.000 0.275 159 V C 1.145 177.071 176.094 -0.280 0.000 1.036 159 V CA -0.035 62.164 62.300 -0.168 0.000 0.889 159 V CB 0.267 32.087 31.823 -0.005 0.000 0.985 159 V HN 0.597 nan 8.190 nan 0.000 0.459 160 H N 1.261 120.364 119.070 0.055 0.000 2.592 160 H HA 0.105 4.661 4.556 -0.001 0.000 0.265 160 H C 1.425 176.771 175.328 0.031 0.000 0.955 160 H CA 0.487 56.558 56.048 0.039 0.000 1.175 160 H CB 0.491 30.274 29.762 0.036 0.000 1.433 160 H HN 0.658 nan 8.280 nan 0.000 0.537 161 S N 0.574 116.340 115.700 0.110 0.000 2.548 161 S HA 0.451 4.921 4.470 -0.001 0.000 0.277 161 S C 1.225 175.852 174.600 0.046 0.000 1.315 161 S CA 0.012 58.254 58.200 0.071 0.000 1.050 161 S CB 1.078 64.310 63.200 0.054 0.000 0.918 161 S HN 0.673 nan 8.310 nan 0.000 0.497 162 G N 3.011 111.833 108.800 0.037 0.000 2.523 162 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.271 162 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.271 162 G C 0.864 175.776 174.900 0.019 0.000 1.146 162 G CA 0.732 45.843 45.100 0.019 0.000 0.961 162 G HN 2.060 nan 8.290 nan 0.000 0.549 163 S N 0.670 116.375 115.700 0.009 0.000 2.575 163 S HA 0.529 4.999 4.470 -0.001 0.000 0.215 163 S C 1.592 176.204 174.600 0.021 0.000 0.966 163 S CA 1.390 59.596 58.200 0.010 0.000 0.911 163 S CB 0.198 63.394 63.200 -0.008 0.000 0.780 163 S HN 2.613 nan 8.310 nan 0.000 0.514 164 A N -0.021 122.814 122.820 0.024 0.000 2.560 164 A HA -0.101 4.219 4.320 -0.001 0.000 0.299 164 A C 0.469 178.061 177.584 0.012 0.000 1.484 164 A CA 1.129 53.177 52.037 0.018 0.000 0.749 164 A CB -2.368 16.660 19.000 0.046 0.000 1.072 164 A HN 0.547 nan 8.150 nan 0.000 0.426 165 T N -1.553 113.007 114.554 0.011 0.000 2.716 165 T HA 0.525 4.875 4.350 -0.001 0.000 0.286 165 T C 1.322 176.031 174.700 0.016 0.000 1.052 165 T CA 0.018 62.126 62.100 0.012 0.000 1.024 165 T CB 0.863 69.735 68.868 0.007 0.000 1.349 165 T HN 1.126 nan 8.240 nan 0.000 0.525 166 L N 1.898 123.134 121.223 0.021 0.000 2.081 166 L HA -0.008 4.332 4.340 -0.001 0.000 0.212 166 L C 2.361 179.247 176.870 0.027 0.000 1.080 166 L CA 2.170 57.029 54.840 0.031 0.000 0.754 166 L CB -0.593 41.495 42.059 0.049 0.000 0.893 166 L HN 0.650 nan 8.230 nan 0.000 0.433 167 K N -0.437 119.978 120.400 0.025 0.000 2.020 167 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 167 K C 1.765 178.403 176.600 0.063 0.000 1.050 167 K CA 2.211 58.524 56.287 0.044 0.000 0.929 167 K CB -0.320 32.171 32.500 -0.016 0.000 0.714 167 K HN 0.536 nan 8.250 nan 0.000 0.443 168 D N -0.115 120.305 120.400 0.034 0.000 2.178 168 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 168 D C 1.772 178.077 176.300 0.008 0.000 0.980 168 D CA 1.235 55.251 54.000 0.026 0.000 0.842 168 D CB -0.009 40.801 40.800 0.016 0.000 0.948 168 D HN 0.398 nan 8.370 nan 0.000 0.472 169 A N 0.828 123.658 122.820 0.016 0.000 1.897 169 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 169 A C 2.534 180.114 177.584 -0.006 0.000 1.181 169 A CA 0.812 52.869 52.037 0.034 0.000 0.620 169 A CB -0.792 18.255 19.000 0.078 0.000 0.821 169 A HN 0.312 nan 8.150 nan 0.000 0.443 170 C N 0.233 119.520 119.300 -0.022 0.000 2.422 170 C HA -0.083 4.376 4.460 -0.001 0.000 0.279 170 C C 2.603 177.618 174.990 0.041 0.000 1.305 170 C CA 1.011 60.007 59.018 -0.037 0.000 1.757 170 C CB -1.449 26.015 27.740 -0.459 0.000 1.962 170 C HN 0.623 nan 8.230 nan 0.000 0.499 171 N N 1.010 119.727 118.700 0.028 0.000 2.106 171 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 171 N C 1.734 177.190 175.510 -0.091 0.000 1.029 171 N CA 1.040 54.117 53.050 0.043 0.000 0.848 171 N CB -0.576 37.961 38.487 0.083 0.000 1.007 171 N HN 0.495 nan 8.380 nan 0.000 0.423 172 E N 1.107 121.188 120.200 -0.199 0.000 2.118 172 E HA -0.073 4.276 4.350 -0.001 0.000 0.195 172 E C 1.795 177.955 176.600 -0.733 0.000 0.992 172 E CA 0.808 56.935 56.400 -0.454 0.000 0.804 172 E CB -0.224 29.142 29.700 -0.555 0.000 0.741 172 E HN 0.334 nan 8.360 nan 0.000 0.458 173 A N 0.651 123.092 122.820 -0.633 0.000 1.969 173 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 173 A C 2.358 179.628 177.584 -0.524 0.000 1.169 173 A CA 0.820 52.488 52.037 -0.615 0.000 0.635 173 A CB -0.481 18.228 19.000 -0.484 0.000 0.810 173 A HN 0.185 nan 8.150 nan 0.000 0.445 174 L N -1.083 119.950 121.223 -0.317 0.000 2.072 174 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 174 L C 2.871 179.723 176.870 -0.031 0.000 1.079 174 L CA 1.030 55.807 54.840 -0.105 0.000 0.752 174 L CB -0.457 41.615 42.059 0.022 0.000 0.906 174 L HN 0.375 nan 8.230 nan 0.000 0.436 175 R N -0.106 120.347 120.500 -0.078 0.000 2.094 175 R HA -0.226 4.114 4.340 -0.001 0.000 0.239 175 R C 1.971 178.264 176.300 -0.012 0.000 1.137 175 R CA 1.884 57.958 56.100 -0.044 0.000 0.943 175 R CB -0.657 29.602 30.300 -0.068 0.000 0.850 175 R HN 0.374 nan 8.270 nan 0.000 0.433 176 D N 0.252 120.624 120.400 -0.048 0.000 2.087 176 D HA -0.218 4.421 4.640 -0.001 0.000 0.192 176 D C 1.650 178.049 176.300 0.164 0.000 0.993 176 D CA 1.084 55.116 54.000 0.054 0.000 0.828 176 D CB -0.323 40.516 40.800 0.065 0.000 0.968 176 D HN 0.207 nan 8.370 nan 0.000 0.448 177 W N 1.575 122.833 121.300 -0.070 0.000 2.341 177 W HA -0.130 4.530 4.660 -0.000 0.000 0.283 177 W C 2.628 179.214 176.519 0.110 0.000 1.215 177 W CA 1.531 58.888 57.345 0.020 0.000 1.211 177 W CB -0.691 28.735 29.460 -0.057 0.000 1.131 177 W HN -0.075 nan 8.180 nan 0.000 0.552 178 S N -0.420 115.337 115.700 0.094 0.000 2.359 178 S HA -0.184 4.286 4.470 -0.001 0.000 0.223 178 S C 1.953 176.605 174.600 0.087 0.000 1.039 178 S CA 1.891 60.090 58.200 -0.002 0.000 1.042 178 S CB -1.063 62.139 63.200 0.003 0.000 0.915 178 S HN 0.436 nan 8.310 nan 0.000 0.439 179 G N -0.136 108.715 108.800 0.085 0.000 2.623 179 G HA2 0.015 3.975 3.960 -0.001 0.000 0.214 179 G HA3 0.015 3.975 3.960 -0.001 0.000 0.214 179 G C 1.024 175.950 174.900 0.044 0.000 1.138 179 G CA 0.812 45.953 45.100 0.068 0.000 0.794 179 G HN 0.616 nan 8.290 nan 0.000 0.535 180 S N -0.381 115.371 115.700 0.087 0.000 2.749 180 S HA 0.129 4.599 4.470 -0.001 0.000 0.246 180 S C 1.432 176.067 174.600 0.058 0.000 1.023 180 S CA -0.348 57.886 58.200 0.057 0.000 1.012 180 S CB -0.562 62.722 63.200 0.139 0.000 0.942 180 S HN 0.532 nan 8.310 nan 0.000 0.531 181 Y N 1.830 122.103 120.300 -0.045 0.000 2.680 181 Y HA 0.235 4.785 4.550 -0.001 0.000 0.303 181 Y C 1.305 177.230 175.900 0.042 0.000 1.166 181 Y CA 0.625 58.676 58.100 -0.083 0.000 1.344 181 Y CB -0.650 37.372 38.460 -0.729 0.000 1.002 181 Y HN 0.243 nan 8.280 nan 0.000 0.537 182 E N 0.476 120.312 120.200 -0.606 0.000 2.170 182 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 182 E C 2.038 178.582 176.600 -0.092 0.000 0.981 182 E CA 1.597 57.755 56.400 -0.403 0.000 0.830 182 E CB -0.112 29.326 29.700 -0.437 0.000 0.775 182 E HN 0.651 nan 8.360 nan 0.000 0.470 183 T N -2.360 112.176 114.554 -0.030 0.000 3.000 183 T HA 0.441 4.791 4.350 -0.001 0.000 0.248 183 T C 0.821 175.603 174.700 0.137 0.000 1.034 183 T CA 0.025 62.154 62.100 0.048 0.000 1.060 183 T CB 0.312 69.197 68.868 0.027 0.000 0.983 183 T HN 0.097 nan 8.240 nan 0.000 0.482 184 A N 1.181 124.131 122.820 0.216 0.000 2.320 184 A HA 0.706 5.026 4.320 -0.001 0.000 0.334 184 A C -0.931 176.952 177.584 0.498 0.000 1.147 184 A CA -0.712 51.512 52.037 0.312 0.000 0.820 184 A CB 0.674 19.856 19.000 0.302 0.000 1.218 184 A HN 0.650 nan 8.150 nan 0.000 0.482 185 H N 0.381 119.622 119.070 0.287 0.000 2.489 185 H HA 0.511 5.067 4.556 -0.001 0.000 0.343 185 H C -1.736 173.600 175.328 0.014 0.000 1.086 185 H CA -0.542 55.650 56.048 0.240 0.000 1.198 185 H CB 0.970 30.842 29.762 0.183 0.000 1.490 185 H HN 0.571 nan 8.280 nan 0.000 0.504 186 Y N 5.915 125.428 120.300 -1.311 0.000 2.425 186 Y HA 0.228 4.778 4.550 -0.001 0.000 0.347 186 Y C -0.616 174.720 175.900 -0.940 0.000 0.976 186 Y CA -1.276 56.126 58.100 -1.163 0.000 1.190 186 Y CB 0.442 37.900 38.460 -1.669 0.000 1.136 186 Y HN 0.782 nan 8.280 nan 0.000 0.517 187 M N 9.014 128.357 119.600 -0.429 0.000 2.923 187 M HA 0.200 4.680 4.480 -0.001 0.000 0.311 187 M C -1.206 174.816 176.300 -0.464 0.000 1.376 187 M CA -0.989 54.154 55.300 -0.262 0.000 1.468 187 M CB -0.206 32.430 32.600 0.059 0.000 1.151 187 M HN 0.635 nan 8.290 nan 0.000 0.517 188 L N 3.712 124.279 121.223 -1.093 0.000 2.456 188 L HA 0.346 4.686 4.340 -0.001 0.000 0.272 188 L C 1.129 177.579 176.870 -0.700 0.000 1.189 188 L CA 0.704 54.853 54.840 -1.152 0.000 0.846 188 L CB 0.948 41.985 42.059 -1.703 0.000 1.111 188 L HN 0.662 nan 8.230 nan 0.000 0.475 189 G N 2.660 110.934 108.800 -0.877 0.000 2.598 189 G HA2 0.023 3.983 3.960 -0.001 0.000 0.215 189 G HA3 0.023 3.983 3.960 -0.001 0.000 0.215 189 G C 0.583 175.123 174.900 -0.599 0.000 1.131 189 G CA 0.857 45.239 45.100 -1.197 0.000 0.785 189 G HN 0.778 nan 8.290 nan 0.000 0.539 190 T N -2.132 112.157 114.554 -0.442 0.000 2.754 190 T HA 0.542 4.892 4.350 -0.001 0.000 0.296 190 T C -0.733 173.853 174.700 -0.189 0.000 1.205 190 T CA 0.172 62.105 62.100 -0.279 0.000 1.009 190 T CB 1.320 69.959 68.868 -0.382 0.000 1.368 190 T HN 0.250 nan 8.240 nan 0.000 0.509 191 A N 1.323 124.087 122.820 -0.093 0.000 3.135 191 A HA 0.719 5.039 4.320 -0.001 0.000 0.253 191 A C 0.522 178.098 177.584 -0.013 0.000 1.638 191 A CA 0.293 52.299 52.037 -0.052 0.000 1.295 191 A CB -1.512 17.464 19.000 -0.040 0.000 1.106 191 A HN 1.126 nan 8.150 nan 0.000 0.648 192 A N -0.610 122.202 122.820 -0.014 0.000 2.504 192 A HA 0.980 5.300 4.320 -0.001 0.000 0.285 192 A C 0.611 178.234 177.584 0.066 0.000 1.261 192 A CA -0.074 52.024 52.037 0.102 0.000 0.741 192 A CB 0.265 19.405 19.000 0.234 0.000 1.327 192 A HN 2.321 nan 8.150 nan 0.000 0.441 193 G N -1.174 107.704 108.800 0.129 0.000 2.632 193 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.224 193 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.224 193 G C -2.967 171.884 174.900 -0.081 0.000 1.341 193 G CA -0.197 44.743 45.100 -0.266 0.000 0.880 193 G HN 0.988 nan 8.290 nan 0.000 0.566 194 P HA 0.180 nan 4.420 nan 0.000 0.274 194 P C 0.014 177.363 177.300 0.081 0.000 1.231 194 P CA -0.209 62.905 63.100 0.023 0.000 0.790 194 P CB 0.531 32.238 31.700 0.011 0.000 0.951 195 H N 4.555 123.575 119.070 -0.083 0.000 3.016 195 H HA -0.009 4.547 4.556 -0.001 0.000 0.345 195 H C -1.415 173.808 175.328 -0.176 0.000 1.066 195 H CA -0.710 55.257 56.048 -0.135 0.000 1.390 195 H CB 0.641 30.284 29.762 -0.198 0.000 1.344 195 H HN 0.252 nan 8.280 nan 0.000 0.605 196 P HA -0.013 nan 4.420 nan 0.000 0.258 196 P C 0.418 177.364 177.300 -0.590 0.000 1.416 196 P CA 0.169 62.663 63.100 -1.010 0.000 0.927 196 P CB -0.240 30.807 31.700 -1.088 0.000 1.444 197 Y N 1.619 121.739 120.300 -0.300 0.000 2.128 197 Y HA -0.110 4.440 4.550 -0.001 0.000 0.284 197 Y C -0.240 175.527 175.900 -0.222 0.000 1.154 197 Y CA 1.988 59.923 58.100 -0.275 0.000 1.149 197 Y CB -2.496 35.812 38.460 -0.254 0.000 0.976 197 Y HN 0.174 nan 8.280 nan 0.000 0.505 198 P HA -0.127 nan 4.420 nan 0.000 0.218 198 P C 1.450 178.748 177.300 -0.004 0.000 1.148 198 P CA 2.256 65.380 63.100 0.040 0.000 0.822 198 P CB -0.047 31.759 31.700 0.176 0.000 0.784 199 T N -1.228 113.301 114.554 -0.042 0.000 2.896 199 T HA 0.031 4.380 4.350 -0.001 0.000 0.263 199 T C 1.752 176.191 174.700 -0.434 0.000 1.050 199 T CA 0.779 62.803 62.100 -0.126 0.000 1.140 199 T CB -0.624 68.163 68.868 -0.134 0.000 0.877 199 T HN 0.043 nan 8.240 nan 0.000 0.457 200 I N 0.844 120.998 120.570 -0.693 0.000 2.193 200 I HA -0.116 4.054 4.170 -0.001 0.000 0.240 200 I C 2.412 178.131 176.117 -0.663 0.000 1.084 200 I CA 0.893 61.545 61.300 -1.079 0.000 1.365 200 I CB -0.317 37.094 38.000 -0.982 0.000 1.064 200 I HN 0.045 nan 8.210 nan 0.000 0.410 201 V N 1.119 120.857 119.914 -0.294 0.000 2.469 201 V HA -0.289 3.831 4.120 -0.001 0.000 0.251 201 V C 2.575 178.655 176.094 -0.025 0.000 1.064 201 V CA 1.966 64.215 62.300 -0.085 0.000 1.066 201 V CB -0.927 30.874 31.823 -0.037 0.000 0.667 201 V HN 0.446 nan 8.190 nan 0.000 0.461 202 R N 0.043 120.504 120.500 -0.065 0.000 2.073 202 R HA -0.120 4.220 4.340 -0.001 0.000 0.229 202 R C 2.217 178.553 176.300 0.059 0.000 1.120 202 R CA 1.314 57.413 56.100 -0.001 0.000 0.967 202 R CB -0.119 30.169 30.300 -0.021 0.000 0.862 202 R HN 0.411 nan 8.270 nan 0.000 0.436 203 E N 0.087 120.288 120.200 0.002 0.000 2.204 203 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 203 E C 1.328 178.148 176.600 0.366 0.000 0.989 203 E CA 0.803 57.285 56.400 0.136 0.000 0.824 203 E CB -0.020 29.774 29.700 0.157 0.000 0.756 203 E HN 0.338 nan 8.360 nan 0.000 0.477 204 F N 0.245 120.346 119.950 0.251 0.000 2.732 204 F HA 0.136 4.663 4.527 -0.001 0.000 0.303 204 F C 1.675 177.662 175.800 0.311 0.000 1.110 204 F CA 0.267 58.484 58.000 0.363 0.000 1.355 204 F CB 0.286 39.444 39.000 0.262 0.000 1.081 204 F HN -0.079 nan 8.300 nan 0.000 0.565 205 Q N -0.472 119.546 119.800 0.362 0.000 2.140 205 Q HA 0.116 4.455 4.340 -0.001 0.000 0.227 205 Q C 1.903 178.013 176.000 0.183 0.000 0.798 205 Q CA 0.031 55.984 55.803 0.250 0.000 0.987 205 Q CB 0.471 29.328 28.738 0.198 0.000 1.161 205 Q HN 0.498 nan 8.270 nan 0.000 0.480 206 R N 0.402 121.018 120.500 0.194 0.000 2.307 206 R HA 0.028 4.367 4.340 -0.001 0.000 0.199 206 R C 1.896 178.258 176.300 0.104 0.000 1.000 206 R CA 0.713 56.896 56.100 0.137 0.000 1.023 206 R CB -0.332 30.049 30.300 0.135 0.000 0.908 206 R HN 0.047 nan 8.270 nan 0.000 0.473 207 M N 0.264 119.929 119.600 0.108 0.000 2.374 207 M HA -0.017 4.463 4.480 -0.001 0.000 0.264 207 M C 1.657 177.988 176.300 0.052 0.000 1.067 207 M CA 1.425 56.758 55.300 0.055 0.000 1.103 207 M CB -0.689 31.920 32.600 0.014 0.000 1.402 207 M HN 0.190 nan 8.290 nan 0.000 0.444 208 I N 1.756 122.372 120.570 0.077 0.000 2.069 208 I HA -0.221 3.949 4.170 -0.001 0.000 0.237 208 I C 2.857 179.032 176.117 0.097 0.000 1.053 208 I CA 1.834 63.184 61.300 0.084 0.000 1.311 208 I CB -1.440 36.615 38.000 0.091 0.000 1.030 208 I HN 0.426 nan 8.210 nan 0.000 0.398 209 G N -0.050 108.816 108.800 0.110 0.000 2.408 209 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 209 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 209 G C 1.544 176.408 174.900 -0.060 0.000 1.150 209 G CA 0.577 45.750 45.100 0.123 0.000 0.776 209 G HN 0.415 nan 8.290 nan 0.000 0.542 210 E N 0.137 120.300 120.200 -0.061 0.000 2.110 210 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 210 E C 2.432 179.000 176.600 -0.054 0.000 0.988 210 E CA 1.048 57.392 56.400 -0.094 0.000 0.804 210 E CB -0.021 29.655 29.700 -0.039 0.000 0.745 210 E HN 0.561 nan 8.360 nan 0.000 0.458 211 E N -0.368 119.829 120.200 -0.005 0.000 2.072 211 E HA -0.109 4.241 4.350 -0.001 0.000 0.190 211 E C 2.105 178.725 176.600 0.032 0.000 0.982 211 E CA 1.340 57.746 56.400 0.010 0.000 0.803 211 E CB 0.082 29.795 29.700 0.021 0.000 0.755 211 E HN 0.148 nan 8.360 nan 0.000 0.453 212 T N 1.380 115.981 114.554 0.079 0.000 2.684 212 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 212 T C 1.793 176.587 174.700 0.157 0.000 1.036 212 T CA 1.535 63.717 62.100 0.137 0.000 1.148 212 T CB -0.171 68.854 68.868 0.261 0.000 0.863 212 T HN 0.116 nan 8.240 nan 0.000 0.436 213 K N 1.060 121.544 120.400 0.141 0.000 2.009 213 K HA -0.124 4.196 4.320 -0.001 0.000 0.210 213 K C 2.539 179.163 176.600 0.040 0.000 1.049 213 K CA 1.483 57.831 56.287 0.103 0.000 0.929 213 K CB -0.391 31.965 32.500 -0.241 0.000 0.714 213 K HN 0.294 nan 8.250 nan 0.000 0.440 214 A N 0.949 123.767 122.820 -0.004 0.000 1.902 214 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 214 A C 2.050 179.630 177.584 -0.007 0.000 1.181 214 A CA 1.592 53.625 52.037 -0.008 0.000 0.623 214 A CB -0.521 18.471 19.000 -0.013 0.000 0.818 214 A HN 0.507 nan 8.150 nan 0.000 0.443 215 Q N -1.173 118.623 119.800 -0.007 0.000 2.046 215 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 215 Q C 2.052 178.004 176.000 -0.079 0.000 0.975 215 Q CA 1.545 57.331 55.803 -0.028 0.000 0.836 215 Q CB -0.244 28.483 28.738 -0.018 0.000 0.896 215 Q HN 0.710 nan 8.270 nan 0.000 0.428 216 I N 0.290 120.802 120.570 -0.096 0.000 2.439 216 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 216 I C 1.759 177.821 176.117 -0.091 0.000 1.139 216 I CA 0.812 62.003 61.300 -0.181 0.000 1.438 216 I CB 0.169 38.064 38.000 -0.176 0.000 1.085 216 I HN 0.164 nan 8.210 nan 0.000 0.427 217 L N 0.038 121.245 121.223 -0.028 0.000 2.141 217 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 217 L C 2.085 178.947 176.870 -0.013 0.000 1.094 217 L CA 1.624 56.459 54.840 -0.009 0.000 0.763 217 L CB -0.677 41.387 42.059 0.009 0.000 0.908 217 L HN 0.328 nan 8.230 nan 0.000 0.437 218 D N 0.208 120.597 120.400 -0.018 0.000 2.097 218 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 218 D C 2.115 178.413 176.300 -0.004 0.000 0.984 218 D CA 1.446 55.441 54.000 -0.008 0.000 0.826 218 D CB 0.216 41.014 40.800 -0.005 0.000 0.973 218 D HN 0.117 nan 8.370 nan 0.000 0.460 219 K N -0.560 119.827 120.400 -0.022 0.000 2.137 219 K HA 0.056 4.375 4.320 -0.001 0.000 0.202 219 K C 1.572 178.188 176.600 0.026 0.000 1.052 219 K CA 0.811 57.105 56.287 0.011 0.000 0.961 219 K CB 0.257 32.765 32.500 0.013 0.000 0.741 219 K HN 0.116 nan 8.250 nan 0.000 0.452 220 E N -0.688 119.502 120.200 -0.017 0.000 2.511 220 E HA 0.079 4.428 4.350 -0.001 0.000 0.209 220 E C 0.754 177.361 176.600 0.012 0.000 0.986 220 E CA 0.413 56.823 56.400 0.016 0.000 0.974 220 E CB 1.314 31.018 29.700 0.007 0.000 1.030 220 E HN 0.406 nan 8.360 nan 0.000 0.490 221 G N 3.090 111.891 108.800 0.002 0.000 2.168 221 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 221 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 221 G C 0.288 175.194 174.900 0.010 0.000 0.997 221 G CA 1.164 46.269 45.100 0.008 0.000 0.708 221 G HN 0.377 nan 8.290 nan 0.000 0.520 222 R N -1.793 118.711 120.500 0.006 0.000 2.716 222 R HA 0.718 5.057 4.340 -0.001 0.000 0.271 222 R C -0.515 175.793 176.300 0.014 0.000 1.028 222 R CA -1.331 54.777 56.100 0.014 0.000 0.883 222 R CB 0.762 31.070 30.300 0.013 0.000 1.250 222 R HN 0.127 nan 8.270 nan 0.000 0.465 223 L N 1.745 122.987 121.223 0.033 0.000 2.436 223 L HA 0.446 4.786 4.340 -0.001 0.000 0.265 223 L C -1.754 175.103 176.870 -0.022 0.000 1.168 223 L CA -2.081 52.787 54.840 0.046 0.000 0.815 223 L CB 0.565 42.685 42.059 0.102 0.000 1.109 223 L HN 0.533 nan 8.230 nan 0.000 0.462 224 P HA 0.061 nan 4.420 nan 0.000 0.272 224 P C -0.510 176.723 177.300 -0.113 0.000 1.240 224 P CA -0.312 62.722 63.100 -0.111 0.000 0.791 224 P CB 0.847 32.441 31.700 -0.177 0.000 0.978 225 D N -0.553 119.799 120.400 -0.080 0.000 2.194 225 D HA 0.129 4.769 4.640 -0.001 0.000 0.204 225 D C 0.598 176.835 176.300 -0.105 0.000 0.964 225 D CA 1.176 55.132 54.000 -0.072 0.000 0.846 225 D CB 0.250 41.024 40.800 -0.043 0.000 0.962 225 D HN 0.472 nan 8.370 nan 0.000 0.490 226 A N 0.175 122.923 122.820 -0.120 0.000 2.574 226 A HA 0.538 4.857 4.320 -0.001 0.000 0.297 226 A C -1.109 176.388 177.584 -0.146 0.000 1.062 226 A CA -0.725 51.230 52.037 -0.138 0.000 0.686 226 A CB 1.845 20.797 19.000 -0.079 0.000 1.285 226 A HN -0.024 nan 8.150 nan 0.000 0.403 227 V N -0.151 119.669 119.914 -0.157 0.000 2.540 227 V HA 0.880 5.000 4.120 -0.001 0.000 0.302 227 V C -0.762 175.374 176.094 0.071 0.000 1.035 227 V CA -0.593 61.667 62.300 -0.068 0.000 0.873 227 V CB 0.938 32.671 31.823 -0.150 0.000 0.992 227 V HN 0.705 nan 8.190 nan 0.000 0.428 228 I N 4.335 124.970 120.570 0.108 0.000 2.569 228 I HA 0.959 5.129 4.170 -0.001 0.000 0.296 228 I C 0.172 176.362 176.117 0.120 0.000 1.028 228 I CA -0.791 60.588 61.300 0.133 0.000 1.082 228 I CB 2.031 40.095 38.000 0.107 0.000 1.264 228 I HN 1.012 nan 8.210 nan 0.000 0.429 229 A N 3.715 126.593 122.820 0.096 0.000 2.547 229 A HA 0.638 4.958 4.320 -0.001 0.000 0.297 229 A C -0.470 177.092 177.584 -0.035 0.000 1.056 229 A CA -0.721 51.308 52.037 -0.014 0.000 0.688 229 A CB 1.018 19.927 19.000 -0.152 0.000 1.282 229 A HN 0.967 nan 8.150 nan 0.000 0.400 230 C N 0.499 119.772 119.300 -0.045 0.000 2.656 230 C HA 0.746 5.206 4.460 -0.001 0.000 0.391 230 C C 0.190 175.115 174.990 -0.108 0.000 1.300 230 C CA -0.488 58.504 59.018 -0.044 0.000 2.302 230 C CB -0.183 27.543 27.740 -0.023 0.000 2.655 230 C HN 0.765 nan 8.230 nan 0.000 0.656 231 V N 3.466 123.324 119.914 -0.093 0.000 2.419 231 V HA 0.578 4.698 4.120 -0.001 0.000 0.287 231 V C 0.787 176.831 176.094 -0.082 0.000 1.017 231 V CA 0.667 62.892 62.300 -0.125 0.000 0.844 231 V CB 0.853 32.594 31.823 -0.137 0.000 1.011 231 V HN 1.272 nan 8.190 nan 0.000 0.429 232 G N 3.113 111.879 108.800 -0.056 0.000 2.729 232 G HA2 0.316 4.275 3.960 -0.001 0.000 0.211 232 G HA3 0.316 4.275 3.960 -0.001 0.000 0.211 232 G C 1.093 176.059 174.900 0.111 0.000 1.182 232 G CA 0.907 46.009 45.100 0.003 0.000 0.851 232 G HN 0.856 nan 8.290 nan 0.000 0.607 233 G N -1.499 107.348 108.800 0.077 0.000 2.801 233 G HA2 0.418 4.377 3.960 -0.001 0.000 0.213 233 G HA3 0.418 4.377 3.960 -0.001 0.000 0.213 233 G C 0.976 175.930 174.900 0.090 0.000 1.052 233 G CA 0.821 46.008 45.100 0.146 0.000 0.868 233 G HN 1.600 nan 8.290 nan 0.000 0.589 234 G N 0.435 109.248 108.800 0.021 0.000 2.163 234 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.213 234 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.213 234 G C 1.446 176.413 174.900 0.112 0.000 0.991 234 G CA 1.022 46.166 45.100 0.072 0.000 0.653 234 G HN 1.198 nan 8.290 nan 0.000 0.518 235 S N 0.854 116.566 115.700 0.020 0.000 2.395 235 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 235 S C 2.004 176.582 174.600 -0.036 0.000 1.027 235 S CA 1.619 59.838 58.200 0.032 0.000 0.965 235 S CB -0.480 62.775 63.200 0.091 0.000 0.812 235 S HN 1.075 nan 8.310 nan 0.000 0.482 236 N N 3.208 121.765 118.700 -0.239 0.000 2.142 236 N HA -0.002 4.737 4.740 -0.001 0.000 0.186 236 N C 1.758 177.097 175.510 -0.285 0.000 1.023 236 N CA 1.344 54.156 53.050 -0.398 0.000 0.852 236 N CB -0.716 37.256 38.487 -0.858 0.000 0.998 236 N HN 0.447 nan 8.380 nan 0.000 0.424 237 A N 0.664 123.285 122.820 -0.331 0.000 1.858 237 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 237 A C 2.288 179.482 177.584 -0.650 0.000 1.190 237 A CA 1.465 53.127 52.037 -0.625 0.000 0.617 237 A CB -0.992 17.684 19.000 -0.539 0.000 0.827 237 A HN 0.370 nan 8.150 nan 0.000 0.443 238 I N 0.077 120.551 120.570 -0.160 0.000 2.493 238 I HA -0.075 4.094 4.170 -0.001 0.000 0.254 238 I C 2.284 178.377 176.117 -0.040 0.000 1.160 238 I CA 1.229 62.471 61.300 -0.097 0.000 1.445 238 I CB -0.399 37.533 38.000 -0.113 0.000 1.086 238 I HN 0.261 nan 8.210 nan 0.000 0.433 239 G N -0.074 108.708 108.800 -0.030 0.000 2.408 239 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 239 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 239 G C 1.593 176.534 174.900 0.069 0.000 1.150 239 G CA 0.990 46.119 45.100 0.048 0.000 0.776 239 G HN 0.357 nan 8.290 nan 0.000 0.542 240 M N 0.260 119.870 119.600 0.016 0.000 2.077 240 M HA 0.165 4.645 4.480 -0.001 0.000 0.261 240 M C 1.994 178.522 176.300 0.380 0.000 1.070 240 M CA 1.175 56.562 55.300 0.145 0.000 1.125 240 M CB -0.569 32.063 32.600 0.053 0.000 1.339 240 M HN 0.114 nan 8.290 nan 0.000 0.409 241 F N 0.572 120.646 119.950 0.206 0.000 2.234 241 F HA 0.142 4.668 4.527 -0.001 0.000 0.299 241 F C 2.524 178.452 175.800 0.213 0.000 1.087 241 F CA 0.533 58.675 58.000 0.236 0.000 1.340 241 F CB -2.192 36.910 39.000 0.170 0.000 1.031 241 F HN 0.277 nan 8.300 nan 0.000 0.500 242 A N 0.477 123.486 122.820 0.314 0.000 1.894 242 A HA -0.347 3.973 4.320 -0.001 0.000 0.220 242 A C 1.999 179.656 177.584 0.122 0.000 1.237 242 A CA 2.577 54.727 52.037 0.187 0.000 0.660 242 A CB -1.345 17.730 19.000 0.124 0.000 0.835 242 A HN 0.327 nan 8.150 nan 0.000 0.461 243 D N -2.330 118.081 120.400 0.019 0.000 2.350 243 D HA -0.017 4.623 4.640 -0.001 0.000 0.216 243 D C 1.095 177.244 176.300 -0.251 0.000 0.968 243 D CA 0.719 54.617 54.000 -0.170 0.000 0.894 243 D CB -0.152 40.445 40.800 -0.339 0.000 0.909 243 D HN 0.449 nan 8.370 nan 0.000 0.520 244 F N -0.466 119.539 119.950 0.092 0.000 2.746 244 F HA 0.287 4.814 4.527 -0.001 0.000 0.297 244 F C 1.853 177.677 175.800 0.040 0.000 1.113 244 F CA -0.198 57.836 58.000 0.058 0.000 1.367 244 F CB -0.110 38.925 39.000 0.059 0.000 1.111 244 F HN -0.045 nan 8.300 nan 0.000 0.590 245 I N 0.494 121.188 120.570 0.208 0.000 2.185 245 I HA -0.398 3.771 4.170 -0.001 0.000 0.246 245 I C 1.624 177.804 176.117 0.106 0.000 1.088 245 I CA 1.458 62.842 61.300 0.139 0.000 1.347 245 I CB -0.316 37.771 38.000 0.145 0.000 1.041 245 I HN 0.133 nan 8.210 nan 0.000 0.415 246 N N 0.160 118.918 118.700 0.097 0.000 2.463 246 N HA -0.038 4.702 4.740 -0.001 0.000 0.181 246 N C -0.108 175.448 175.510 0.076 0.000 1.078 246 N CA 0.667 53.762 53.050 0.075 0.000 0.902 246 N CB -0.156 38.367 38.487 0.060 0.000 0.970 246 N HN 0.295 nan 8.380 nan 0.000 0.451 247 D N 0.577 121.043 120.400 0.109 0.000 2.494 247 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 247 D C 1.027 177.374 176.300 0.079 0.000 1.153 247 D CA 0.095 54.163 54.000 0.113 0.000 0.954 247 D CB 0.597 41.516 40.800 0.199 0.000 1.034 247 D HN 0.250 nan 8.370 nan 0.000 0.518 248 T N -1.908 112.676 114.554 0.049 0.000 2.929 248 T HA -0.214 4.136 4.350 -0.001 0.000 0.271 248 T C 1.975 176.678 174.700 0.005 0.000 1.085 248 T CA 1.177 63.290 62.100 0.022 0.000 1.125 248 T CB -0.068 68.812 68.868 0.019 0.000 0.874 248 T HN 0.258 nan 8.240 nan 0.000 0.494 249 S N 0.744 116.451 115.700 0.011 0.000 2.447 249 S HA 0.064 4.533 4.470 -0.001 0.000 0.233 249 S C 0.806 175.390 174.600 -0.028 0.000 1.006 249 S CA -0.123 58.075 58.200 -0.005 0.000 0.957 249 S CB -0.766 62.437 63.200 0.006 0.000 0.773 249 S HN 0.398 nan 8.310 nan 0.000 0.507 250 V N 2.543 122.438 119.914 -0.032 0.000 2.455 250 V HA 0.574 4.694 4.120 -0.001 0.000 0.273 250 V C 1.114 177.127 176.094 -0.135 0.000 1.045 250 V CA -0.343 61.898 62.300 -0.098 0.000 0.976 250 V CB 0.456 32.206 31.823 -0.121 0.000 0.993 250 V HN 0.462 nan 8.190 nan 0.000 0.475 251 G N 5.014 113.718 108.800 -0.160 0.000 2.467 251 G HA2 0.534 4.493 3.960 -0.001 0.000 0.257 251 G HA3 0.534 4.493 3.960 -0.001 0.000 0.257 251 G C -0.718 174.008 174.900 -0.290 0.000 1.227 251 G CA -0.511 44.478 45.100 -0.187 0.000 0.835 251 G HN 0.629 nan 8.290 nan 0.000 0.556 252 L N 2.273 123.250 121.223 -0.409 0.000 2.343 252 L HA 0.471 4.810 4.340 -0.001 0.000 0.278 252 L C -0.419 176.044 176.870 -0.678 0.000 0.996 252 L CA -0.454 53.919 54.840 -0.779 0.000 0.831 252 L CB 1.617 42.995 42.059 -1.135 0.000 1.232 252 L HN 0.322 nan 8.230 nan 0.000 0.413 253 I N 2.371 122.690 120.570 -0.418 0.000 2.406 253 I HA 0.582 4.752 4.170 -0.001 0.000 0.290 253 I C 0.436 176.487 176.117 -0.109 0.000 0.999 253 I CA -0.426 60.692 61.300 -0.304 0.000 1.124 253 I CB 2.042 39.939 38.000 -0.171 0.000 1.289 253 I HN 0.590 nan 8.210 nan 0.000 0.441 254 G N 5.081 113.669 108.800 -0.355 0.000 2.452 254 G HA2 0.663 4.623 3.960 -0.001 0.000 0.324 254 G HA3 0.663 4.623 3.960 -0.001 0.000 0.324 254 G C -1.096 173.770 174.900 -0.057 0.000 1.214 254 G CA -0.456 44.603 45.100 -0.069 0.000 0.947 254 G HN 0.330 nan 8.290 nan 0.000 0.478 255 V N 1.898 121.812 119.914 -0.000 0.000 2.409 255 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 255 V C -0.161 175.952 176.094 0.031 0.000 1.020 255 V CA -0.807 61.495 62.300 0.005 0.000 0.848 255 V CB 1.217 33.052 31.823 0.021 0.000 0.990 255 V HN 0.803 nan 8.190 nan 0.000 0.430 256 E N 5.988 126.219 120.200 0.051 0.000 2.227 256 E HA 0.411 4.761 4.350 -0.001 0.000 0.268 256 E C -2.584 174.030 176.600 0.022 0.000 0.990 256 E CA -2.152 54.261 56.400 0.021 0.000 0.856 256 E CB 1.788 31.525 29.700 0.061 0.000 1.159 256 E HN 0.430 nan 8.360 nan 0.000 0.401 257 P HA 0.016 nan 4.420 nan 0.000 0.276 257 P C 0.112 177.465 177.300 0.088 0.000 1.253 257 P CA 0.069 63.129 63.100 -0.066 0.000 0.766 257 P CB 1.048 32.588 31.700 -0.267 0.000 0.845 258 G N 2.652 111.542 108.800 0.150 0.000 2.777 258 G HA2 0.246 4.206 3.960 -0.001 0.000 0.211 258 G HA3 0.246 4.206 3.960 -0.001 0.000 0.211 258 G C 0.939 175.937 174.900 0.164 0.000 1.149 258 G CA 0.565 45.734 45.100 0.115 0.000 0.785 258 G HN 0.817 nan 8.290 nan 0.000 0.536 259 G N 0.644 109.546 108.800 0.169 0.000 2.583 259 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.292 259 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.292 259 G C 0.826 175.857 174.900 0.219 0.000 1.203 259 G CA 0.450 45.668 45.100 0.197 0.000 0.987 259 G HN 0.382 nan 8.290 nan 0.000 0.554 260 H N 2.383 121.629 119.070 0.294 0.000 2.563 260 H HA 0.364 4.920 4.556 -0.001 0.000 0.272 260 H C 1.610 176.985 175.328 0.079 0.000 1.005 260 H CA 1.711 57.838 56.048 0.132 0.000 1.171 260 H CB -0.464 29.315 29.762 0.028 0.000 1.351 260 H HN 1.920 nan 8.280 nan 0.000 0.602 261 G N 0.208 109.115 108.800 0.177 0.000 2.764 261 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.678 261 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.678 261 G C 0.495 175.392 174.900 -0.005 0.000 1.341 261 G CA -0.404 44.734 45.100 0.064 0.000 0.836 261 G HN -0.007 nan 8.290 nan 0.000 0.632 262 I N 1.749 122.212 120.570 -0.179 0.000 2.113 262 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 262 I C 2.971 178.979 176.117 -0.182 0.000 1.064 262 I CA 2.551 63.592 61.300 -0.432 0.000 1.320 262 I CB -1.022 36.546 38.000 -0.719 0.000 1.028 262 I HN 0.901 nan 8.210 nan 0.000 0.406 263 E N 1.498 121.632 120.200 -0.109 0.000 2.233 263 E HA -0.271 4.079 4.350 -0.001 0.000 0.199 263 E C 1.764 178.371 176.600 0.012 0.000 1.004 263 E CA 2.300 58.676 56.400 -0.039 0.000 0.819 263 E CB -1.249 28.435 29.700 -0.027 0.000 0.738 263 E HN 0.654 nan 8.360 nan 0.000 0.478 264 T N -3.574 111.008 114.554 0.045 0.000 3.085 264 T HA 0.289 4.639 4.350 -0.001 0.000 0.263 264 T C 1.686 176.446 174.700 0.099 0.000 1.127 264 T CA 1.149 63.291 62.100 0.071 0.000 1.103 264 T CB -0.179 68.755 68.868 0.110 0.000 0.921 264 T HN 0.450 nan 8.240 nan 0.000 0.510 265 G N 1.309 110.205 108.800 0.161 0.000 2.234 265 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 265 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 265 G C -0.008 174.982 174.900 0.150 0.000 0.987 265 G CA 0.205 45.416 45.100 0.185 0.000 0.625 265 G HN 0.634 nan 8.290 nan 0.000 0.532 266 E N 1.056 121.361 120.200 0.175 0.000 2.136 266 E HA 0.523 4.872 4.350 -0.001 0.000 0.246 266 E C 0.352 177.088 176.600 0.227 0.000 1.017 266 E CA -0.148 56.305 56.400 0.088 0.000 0.883 266 E CB 0.096 29.788 29.700 -0.015 0.000 1.199 266 E HN 0.897 nan 8.360 nan 0.000 0.447 267 H N -1.540 117.594 119.070 0.107 0.000 3.015 267 H HA 0.740 5.295 4.556 -0.001 0.000 0.282 267 H C 0.164 175.515 175.328 0.038 0.000 1.508 267 H CA -1.425 54.672 56.048 0.081 0.000 1.209 267 H CB 1.205 30.986 29.762 0.032 0.000 1.869 267 H HN 0.169 nan 8.280 nan 0.000 0.591 268 G N -1.066 107.800 108.800 0.111 0.000 4.988 268 G HA2 0.515 4.475 3.960 -0.001 0.000 0.227 268 G HA3 0.515 4.475 3.960 -0.001 0.000 0.227 268 G C -0.699 174.260 174.900 0.099 0.000 0.955 268 G CA 0.037 45.137 45.100 0.000 0.000 0.784 268 G HN 0.822 nan 8.290 nan 0.000 0.537 269 A N 1.789 124.810 122.820 0.334 0.000 3.064 269 A HA 0.694 5.013 4.320 -0.001 0.000 0.339 269 A C -1.013 176.709 177.584 0.230 0.000 1.078 269 A CA -1.266 50.927 52.037 0.259 0.000 0.869 269 A CB 1.089 20.260 19.000 0.285 0.000 1.067 269 A HN 0.173 nan 8.150 nan 0.000 0.480 270 P HA -0.152 nan 4.420 nan 0.000 0.217 270 P C 1.601 178.888 177.300 -0.021 0.000 1.151 270 P CA 0.559 63.678 63.100 0.032 0.000 0.828 270 P CB 0.189 31.864 31.700 -0.043 0.000 0.788 271 L N -0.069 121.108 121.223 -0.077 0.000 2.081 271 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 271 L C 1.921 178.694 176.870 -0.163 0.000 1.080 271 L CA 2.185 56.924 54.840 -0.169 0.000 0.754 271 L CB -1.337 40.538 42.059 -0.308 0.000 0.893 271 L HN -0.173 nan 8.230 nan 0.000 0.433 272 K N -1.646 118.661 120.400 -0.157 0.000 2.313 272 K HA 0.160 4.480 4.320 -0.001 0.000 0.197 272 K C 1.058 177.276 176.600 -0.638 0.000 1.061 272 K CA 0.589 56.672 56.287 -0.341 0.000 0.980 272 K CB 0.105 32.428 32.500 -0.296 0.000 0.888 272 K HN 0.496 nan 8.250 nan 0.000 0.502 273 H N -0.663 118.428 119.070 0.035 0.000 2.567 273 H HA 0.348 4.904 4.556 -0.001 0.000 0.267 273 H C 0.537 175.930 175.328 0.107 0.000 1.148 273 H CA -0.015 56.074 56.048 0.068 0.000 1.031 273 H CB 0.980 30.771 29.762 0.048 0.000 1.691 273 H HN 0.065 nan 8.280 nan 0.000 0.588 274 G N 0.168 109.020 108.800 0.087 0.000 3.140 274 G HA2 0.586 4.546 3.960 -0.001 0.000 0.271 274 G HA3 0.586 4.546 3.960 -0.001 0.000 0.271 274 G C -0.577 174.345 174.900 0.036 0.000 1.370 274 G CA -0.799 44.340 45.100 0.066 0.000 1.014 274 G HN 0.036 nan 8.290 nan 0.000 0.541 275 R N -0.849 119.668 120.500 0.029 0.000 2.711 275 R HA 0.520 4.859 4.340 -0.001 0.000 0.284 275 R C -0.417 175.914 176.300 0.051 0.000 0.968 275 R CA -0.729 55.394 56.100 0.038 0.000 0.924 275 R CB 2.387 32.705 30.300 0.029 0.000 1.162 275 R HN 0.431 nan 8.270 nan 0.000 0.465 276 V N 1.795 121.761 119.914 0.086 0.000 2.763 276 V HA 0.534 4.654 4.120 -0.001 0.000 0.306 276 V C 0.118 176.253 176.094 0.068 0.000 1.059 276 V CA 0.908 63.281 62.300 0.122 0.000 1.138 276 V CB 0.745 32.701 31.823 0.222 0.000 0.940 276 V HN 0.937 nan 8.190 nan 0.000 0.489 277 G N 5.230 114.070 108.800 0.067 0.000 2.749 277 G HA2 0.638 4.598 3.960 -0.001 0.000 0.300 277 G HA3 0.638 4.598 3.960 -0.001 0.000 0.300 277 G C -1.526 173.382 174.900 0.014 0.000 1.352 277 G CA -0.892 44.225 45.100 0.028 0.000 0.789 277 G HN 0.837 nan 8.290 nan 0.000 0.509 278 I N 0.568 121.134 120.570 -0.007 0.000 2.447 278 I HA 0.574 4.743 4.170 -0.001 0.000 0.287 278 I C -1.304 174.893 176.117 0.133 0.000 1.023 278 I CA -0.668 60.590 61.300 -0.071 0.000 1.083 278 I CB 1.994 39.796 38.000 -0.330 0.000 1.245 278 I HN 0.624 nan 8.210 nan 0.000 0.434 279 Y N 6.791 127.111 120.300 0.035 0.000 2.638 279 Y HA 0.271 4.821 4.550 -0.001 0.000 0.334 279 Y C -0.366 175.695 175.900 0.268 0.000 1.182 279 Y CA -1.153 57.018 58.100 0.119 0.000 1.102 279 Y CB 0.865 39.366 38.460 0.069 0.000 1.343 279 Y HN 0.473 nan 8.280 nan 0.000 0.463 280 F N 4.062 123.396 119.950 -1.026 0.000 3.091 280 F HA -0.124 4.403 4.527 -0.000 0.000 0.288 280 F C 1.068 176.780 175.800 -0.146 0.000 0.907 280 F CA 2.268 59.881 58.000 -0.645 0.000 1.028 280 F CB -0.991 37.741 39.000 -0.447 0.000 1.022 280 F HN 1.637 nan 8.300 nan 0.000 0.665 281 G N 0.765 109.515 108.800 -0.084 0.000 2.155 281 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 281 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 281 G C 0.269 175.265 174.900 0.160 0.000 0.983 281 G CA 0.767 45.876 45.100 0.014 0.000 0.676 281 G HN 1.416 nan 8.290 nan 0.000 0.528 282 M N -2.086 117.635 119.600 0.201 0.000 2.575 282 M HA 0.826 5.306 4.480 -0.001 0.000 0.284 282 M C -0.804 175.604 176.300 0.179 0.000 1.253 282 M CA -1.387 54.073 55.300 0.267 0.000 0.861 282 M CB 1.844 34.575 32.600 0.218 0.000 1.733 282 M HN 0.052 nan 8.290 nan 0.000 0.462 283 K N 1.666 122.199 120.400 0.221 0.000 2.281 283 K HA 0.878 5.198 4.320 -0.001 0.000 0.272 283 K C -1.547 175.257 176.600 0.339 0.000 1.048 283 K CA 0.177 56.557 56.287 0.155 0.000 0.898 283 K CB 1.162 33.769 32.500 0.179 0.000 1.128 283 K HN 0.942 nan 8.250 nan 0.000 0.460 284 A N 4.212 127.203 122.820 0.284 0.000 2.540 284 A HA 0.613 4.933 4.320 -0.001 0.000 0.291 284 A C -2.994 174.693 177.584 0.172 0.000 1.083 284 A CA -1.429 50.789 52.037 0.302 0.000 0.650 284 A CB 0.800 19.918 19.000 0.197 0.000 1.292 284 A HN 0.549 nan 8.150 nan 0.000 0.435 285 P HA 0.445 nan 4.420 nan 0.000 0.268 285 P C -0.562 176.735 177.300 -0.005 0.000 1.204 285 P CA 0.448 63.565 63.100 0.028 0.000 0.768 285 P CB 0.375 32.049 31.700 -0.044 0.000 0.842 286 M N 0.215 119.807 119.600 -0.013 0.000 2.683 286 M HA 0.557 5.037 4.480 -0.001 0.000 0.274 286 M C -0.866 175.394 176.300 -0.067 0.000 1.272 286 M CA -1.176 54.087 55.300 -0.062 0.000 0.833 286 M CB 1.578 34.141 32.600 -0.061 0.000 1.708 286 M HN -0.080 nan 8.290 nan 0.000 0.463 287 M N 2.969 122.501 119.600 -0.113 0.000 2.108 287 M HA 0.346 4.825 4.480 -0.001 0.000 0.347 287 M C -0.770 175.457 176.300 -0.120 0.000 1.326 287 M CA 0.325 55.556 55.300 -0.115 0.000 1.126 287 M CB -0.213 32.295 32.600 -0.154 0.000 1.606 287 M HN 0.752 nan 8.290 nan 0.000 0.462 288 Q N 1.231 120.981 119.800 -0.082 0.000 2.462 288 Q HA 0.666 5.006 4.340 -0.001 0.000 0.285 288 Q C -0.549 175.419 176.000 -0.054 0.000 1.035 288 Q CA -1.061 54.693 55.803 -0.082 0.000 0.799 288 Q CB 1.246 29.938 28.738 -0.077 0.000 1.452 288 Q HN 0.613 nan 8.270 nan 0.000 0.404 289 T N -2.019 112.503 114.554 -0.054 0.000 2.788 289 T HA 0.456 4.806 4.350 -0.001 0.000 0.287 289 T C 1.182 175.868 174.700 -0.023 0.000 1.007 289 T CA -0.013 62.066 62.100 -0.036 0.000 1.005 289 T CB 0.901 69.746 68.868 -0.038 0.000 1.012 289 T HN 0.781 nan 8.240 nan 0.000 0.530 290 A N 0.812 123.624 122.820 -0.013 0.000 2.070 290 A HA -0.004 4.316 4.320 -0.001 0.000 0.220 290 A C 1.521 179.100 177.584 -0.008 0.000 1.159 290 A CA 1.456 53.489 52.037 -0.006 0.000 0.656 290 A CB -0.950 18.049 19.000 -0.001 0.000 0.800 290 A HN 0.957 nan 8.150 nan 0.000 0.453 291 D N -2.390 118.002 120.400 -0.013 0.000 2.358 291 D HA 0.372 5.012 4.640 -0.001 0.000 0.224 291 D C 0.965 177.254 176.300 -0.018 0.000 1.123 291 D CA 0.476 54.468 54.000 -0.012 0.000 0.833 291 D CB -0.502 40.292 40.800 -0.010 0.000 0.946 291 D HN 0.560 nan 8.370 nan 0.000 0.505 292 G N 0.165 108.950 108.800 -0.024 0.000 2.147 292 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 292 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 292 G C -0.131 174.738 174.900 -0.052 0.000 1.005 292 G CA -0.341 44.740 45.100 -0.032 0.000 0.713 292 G HN 0.300 nan 8.290 nan 0.000 0.515 293 Q N 0.186 119.950 119.800 -0.060 0.000 2.261 293 Q HA 0.442 4.782 4.340 -0.001 0.000 0.252 293 Q C 1.057 176.978 176.000 -0.133 0.000 0.915 293 Q CA -0.510 55.241 55.803 -0.086 0.000 0.915 293 Q CB 1.233 29.931 28.738 -0.067 0.000 1.204 293 Q HN 0.399 nan 8.270 nan 0.000 0.421 294 I N 1.897 122.339 120.570 -0.212 0.000 2.634 294 I HA 0.078 4.247 4.170 -0.001 0.000 0.284 294 I C 0.850 176.835 176.117 -0.221 0.000 1.124 294 I CA 0.410 61.533 61.300 -0.295 0.000 1.417 294 I CB 0.000 37.638 38.000 -0.604 0.000 1.396 294 I HN 0.482 nan 8.210 nan 0.000 0.571 295 E N 4.385 124.467 120.200 -0.196 0.000 2.281 295 E HA 0.424 4.774 4.350 -0.001 0.000 0.262 295 E C -0.776 175.732 176.600 -0.154 0.000 0.933 295 E CA -0.863 55.449 56.400 -0.148 0.000 0.809 295 E CB 1.737 31.365 29.700 -0.120 0.000 1.242 295 E HN 0.497 nan 8.360 nan 0.000 0.418 296 E N 0.434 120.567 120.200 -0.112 0.000 2.318 296 E HA 0.327 4.676 4.350 -0.001 0.000 0.265 296 E C -0.703 175.838 176.600 -0.099 0.000 1.069 296 E CA -0.518 55.825 56.400 -0.095 0.000 0.893 296 E CB 1.108 30.780 29.700 -0.048 0.000 1.076 296 E HN 0.084 nan 8.360 nan 0.000 0.414 297 S N 1.068 116.710 115.700 -0.096 0.000 2.513 297 S HA 0.161 4.631 4.470 -0.001 0.000 0.276 297 S C -1.242 173.323 174.600 -0.058 0.000 1.254 297 S CA -0.507 57.633 58.200 -0.101 0.000 1.053 297 S CB 0.071 63.210 63.200 -0.102 0.000 0.958 297 S HN 0.423 nan 8.310 nan 0.000 0.491 298 Y N 3.110 123.334 120.300 -0.127 0.000 2.360 298 Y HA 0.665 5.215 4.550 -0.001 0.000 0.337 298 Y C -0.109 175.729 175.900 -0.104 0.000 1.039 298 Y CA -0.259 57.772 58.100 -0.116 0.000 1.109 298 Y CB 1.259 39.632 38.460 -0.146 0.000 1.201 298 Y HN 0.573 nan 8.280 nan 0.000 0.458 299 S N 5.792 120.564 115.700 -1.548 0.000 2.565 299 S HA 0.279 4.749 4.470 -0.001 0.000 0.274 299 S C 0.020 174.081 174.600 -0.898 0.000 1.144 299 S CA -0.721 56.846 58.200 -1.055 0.000 0.849 299 S CB 0.831 63.754 63.200 -0.461 0.000 1.103 299 S HN 0.961 nan 8.310 nan 0.000 0.455 300 I N 2.760 123.073 120.570 -0.428 0.000 2.394 300 I HA -0.003 4.167 4.170 -0.001 0.000 0.251 300 I C 1.036 177.099 176.117 -0.090 0.000 1.136 300 I CA 1.188 62.403 61.300 -0.142 0.000 1.425 300 I CB -0.089 37.919 38.000 0.014 0.000 1.079 300 I HN 0.741 nan 8.210 nan 0.000 0.425 301 S N 0.683 116.344 115.700 -0.064 0.000 2.474 301 S HA 0.357 4.827 4.470 -0.001 0.000 0.276 301 S C 1.098 175.645 174.600 -0.089 0.000 1.227 301 S CA -0.079 58.102 58.200 -0.032 0.000 1.050 301 S CB 1.656 64.874 63.200 0.031 0.000 0.939 301 S HN 0.323 nan 8.310 nan 0.000 0.490 302 A N 4.192 126.985 122.820 -0.044 0.000 1.978 302 A HA 0.124 4.443 4.320 -0.001 0.000 0.220 302 A C 2.022 179.590 177.584 -0.027 0.000 1.170 302 A CA 1.436 53.453 52.037 -0.032 0.000 0.636 302 A CB -1.291 17.712 19.000 0.005 0.000 0.810 302 A HN 1.152 nan 8.150 nan 0.000 0.448 303 G N -1.222 107.569 108.800 -0.015 0.000 2.920 303 G HA2 0.307 4.267 3.960 -0.001 0.000 0.208 303 G HA3 0.307 4.267 3.960 -0.001 0.000 0.208 303 G C 0.742 175.628 174.900 -0.024 0.000 1.159 303 G CA 0.092 45.190 45.100 -0.003 0.000 0.784 303 G HN 0.408 nan 8.290 nan 0.000 0.535 304 L N 1.505 122.685 121.223 -0.072 0.000 3.094 304 L HA 0.223 4.562 4.340 -0.001 0.000 0.254 304 L C 0.843 177.670 176.870 -0.073 0.000 1.298 304 L CA -0.249 54.536 54.840 -0.092 0.000 1.050 304 L CB 0.634 42.574 42.059 -0.198 0.000 1.420 304 L HN 0.128 nan 8.230 nan 0.000 0.548 305 D N -0.636 119.747 120.400 -0.028 0.000 2.340 305 D HA -0.116 4.524 4.640 -0.001 0.000 0.220 305 D C 0.610 176.943 176.300 0.054 0.000 1.039 305 D CA -0.284 53.707 54.000 -0.016 0.000 0.866 305 D CB 0.067 40.857 40.800 -0.016 0.000 0.913 305 D HN 0.088 nan 8.370 nan 0.000 0.523 306 F N 3.465 123.365 119.950 -0.083 0.000 2.506 306 F HA 0.208 4.734 4.527 -0.001 0.000 0.371 306 F C -1.533 174.232 175.800 -0.058 0.000 1.078 306 F CA -2.681 55.273 58.000 -0.077 0.000 1.195 306 F CB 1.029 39.981 39.000 -0.080 0.000 1.099 306 F HN -0.197 nan 8.300 nan 0.000 0.548 307 P HA -0.020 nan 4.420 nan 0.000 0.252 307 P C -0.089 176.935 177.300 -0.460 0.000 1.265 307 P CA 0.575 63.446 63.100 -0.381 0.000 0.775 307 P CB 0.351 31.875 31.700 -0.294 0.000 1.128 308 S N -1.628 113.626 115.700 -0.743 0.000 2.998 308 S HA 0.670 5.140 4.470 -0.001 0.000 0.321 308 S C -1.397 173.101 174.600 -0.170 0.000 1.171 308 S CA -0.579 57.362 58.200 -0.431 0.000 0.882 308 S CB 1.469 64.453 63.200 -0.359 0.000 1.301 308 S HN -0.113 nan 8.310 nan 0.000 0.629 309 V N 0.096 120.050 119.914 0.066 0.000 3.178 309 V HA 0.736 4.856 4.120 -0.001 0.000 0.302 309 V C 0.184 176.402 176.094 0.206 0.000 1.262 309 V CA 0.052 62.451 62.300 0.166 0.000 1.030 309 V CB 1.440 33.253 31.823 -0.016 0.000 1.074 309 V HN 1.251 nan 8.190 nan 0.000 0.438 310 G N 3.754 112.681 108.800 0.211 0.000 2.491 310 G HA2 0.398 4.358 3.960 -0.001 0.000 0.242 310 G HA3 0.398 4.358 3.960 -0.001 0.000 0.242 310 G C -1.503 173.406 174.900 0.015 0.000 1.266 310 G CA -0.312 44.869 45.100 0.135 0.000 0.844 310 G HN 0.669 nan 8.290 nan 0.000 0.571 311 P HA -0.135 nan 4.420 nan 0.000 0.221 311 P C 1.337 178.533 177.300 -0.173 0.000 1.150 311 P CA 0.960 64.080 63.100 0.033 0.000 0.800 311 P CB 0.290 32.187 31.700 0.329 0.000 0.787 312 Q N -1.266 118.173 119.800 -0.602 0.000 2.297 312 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 312 Q C 2.052 177.874 176.000 -0.296 0.000 0.962 312 Q CA 0.930 56.264 55.803 -0.783 0.000 0.879 312 Q CB -0.168 27.878 28.738 -1.152 0.000 0.947 312 Q HN 0.349 nan 8.270 nan 0.000 0.462 313 H N -0.773 118.202 119.070 -0.160 0.000 2.343 313 H HA 0.048 4.604 4.556 -0.001 0.000 0.303 313 H C 1.956 177.087 175.328 -0.329 0.000 1.068 313 H CA 1.301 57.262 56.048 -0.146 0.000 1.359 313 H CB -0.177 29.464 29.762 -0.201 0.000 1.402 313 H HN 0.388 nan 8.280 nan 0.000 0.515 314 A N 0.847 123.463 122.820 -0.340 0.000 1.908 314 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 314 A C 2.300 179.555 177.584 -0.549 0.000 1.181 314 A CA 1.712 53.321 52.037 -0.713 0.000 0.627 314 A CB -1.007 17.269 19.000 -1.207 0.000 0.818 314 A HN 0.470 nan 8.150 nan 0.000 0.445 315 Y N 0.360 120.468 120.300 -0.320 0.000 2.163 315 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 315 Y C 1.952 177.920 175.900 0.113 0.000 1.136 315 Y CA 1.696 59.868 58.100 0.120 0.000 1.147 315 Y CB -0.334 38.300 38.460 0.290 0.000 0.987 315 Y HN 0.203 nan 8.280 nan 0.000 0.509 316 L N 0.476 121.677 121.223 -0.037 0.000 2.131 316 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 316 L C 2.533 179.404 176.870 0.002 0.000 1.092 316 L CA 1.668 56.480 54.840 -0.048 0.000 0.759 316 L CB -0.726 41.425 42.059 0.154 0.000 0.903 316 L HN 0.428 nan 8.230 nan 0.000 0.435 317 N N -0.424 118.319 118.700 0.072 0.000 2.062 317 N HA -0.204 4.536 4.740 -0.001 0.000 0.191 317 N C 2.020 177.535 175.510 0.008 0.000 1.042 317 N CA 1.615 54.727 53.050 0.104 0.000 0.845 317 N CB 0.075 38.575 38.487 0.021 0.000 1.024 317 N HN 0.114 nan 8.380 nan 0.000 0.424 318 S N 0.969 116.664 115.700 -0.008 0.000 2.380 318 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 318 S C 1.871 176.449 174.600 -0.036 0.000 1.043 318 S CA 1.625 59.846 58.200 0.035 0.000 1.038 318 S CB -0.427 62.887 63.200 0.191 0.000 0.872 318 S HN 0.552 nan 8.310 nan 0.000 0.456 319 I N -1.655 118.819 120.570 -0.160 0.000 3.646 319 I HA 0.392 4.561 4.170 -0.001 0.000 0.301 319 I C 1.196 177.266 176.117 -0.079 0.000 1.276 319 I CA 0.497 61.714 61.300 -0.138 0.000 1.254 319 I CB -0.598 37.249 38.000 -0.255 0.000 1.020 319 I HN 0.291 nan 8.210 nan 0.000 0.473 320 G N 2.246 111.014 108.800 -0.054 0.000 2.153 320 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.252 320 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.252 320 G C 1.002 175.874 174.900 -0.047 0.000 0.994 320 G CA 0.677 45.757 45.100 -0.033 0.000 0.698 320 G HN 0.540 nan 8.290 nan 0.000 0.521 321 R N 0.391 120.854 120.500 -0.061 0.000 2.127 321 R HA 0.582 4.922 4.340 -0.001 0.000 0.217 321 R C 1.246 177.483 176.300 -0.106 0.000 1.074 321 R CA 2.098 58.158 56.100 -0.066 0.000 0.991 321 R CB -0.085 30.185 30.300 -0.051 0.000 0.895 321 R HN 1.189 nan 8.270 nan 0.000 0.450 322 A N -0.263 122.506 122.820 -0.086 0.000 2.498 322 A HA 0.565 4.885 4.320 -0.001 0.000 0.298 322 A C -1.655 175.824 177.584 -0.176 0.000 1.075 322 A CA -0.919 50.991 52.037 -0.212 0.000 0.714 322 A CB 1.349 20.217 19.000 -0.220 0.000 1.299 322 A HN 0.238 nan 8.150 nan 0.000 0.407 323 D N 0.338 120.514 120.400 -0.373 0.000 2.248 323 D HA 0.541 5.181 4.640 -0.001 0.000 0.246 323 D C -1.522 174.439 176.300 -0.566 0.000 1.027 323 D CA 0.437 54.274 54.000 -0.272 0.000 0.853 323 D CB 1.539 42.230 40.800 -0.182 0.000 1.243 323 D HN 0.414 nan 8.370 nan 0.000 0.462 324 Y N 0.026 120.286 120.300 -0.066 0.000 2.409 324 Y HA 0.417 4.966 4.550 -0.001 0.000 0.343 324 Y C 0.400 176.249 175.900 -0.084 0.000 0.973 324 Y CA -0.901 57.157 58.100 -0.070 0.000 1.064 324 Y CB 1.943 40.370 38.460 -0.055 0.000 1.207 324 Y HN 0.129 nan 8.280 nan 0.000 0.452 325 V N -0.646 119.247 119.914 -0.034 0.000 3.141 325 V HA 0.953 5.073 4.120 -0.001 0.000 0.312 325 V C -0.597 175.499 176.094 0.002 0.000 1.157 325 V CA -0.969 61.291 62.300 -0.067 0.000 1.041 325 V CB 1.800 33.449 31.823 -0.291 0.000 1.071 325 V HN 0.759 nan 8.190 nan 0.000 0.441 326 S N 1.887 117.613 115.700 0.043 0.000 2.566 326 S HA 0.875 5.345 4.470 -0.001 0.000 0.298 326 S C -1.039 173.621 174.600 0.100 0.000 1.083 326 S CA -0.753 57.496 58.200 0.082 0.000 0.978 326 S CB 1.857 65.108 63.200 0.085 0.000 1.073 326 S HN 0.894 nan 8.310 nan 0.000 0.491 327 I N 2.780 123.440 120.570 0.151 0.000 2.533 327 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 327 I C 0.681 176.886 176.117 0.146 0.000 1.056 327 I CA -0.186 61.202 61.300 0.147 0.000 1.057 327 I CB 2.032 40.123 38.000 0.152 0.000 1.240 327 I HN 1.060 nan 8.210 nan 0.000 0.423 328 T N 0.759 115.358 114.554 0.075 0.000 2.788 328 T HA 0.232 4.581 4.350 -0.001 0.000 0.280 328 T C 0.885 175.606 174.700 0.036 0.000 0.984 328 T CA -0.434 61.720 62.100 0.090 0.000 0.972 328 T CB 1.296 70.210 68.868 0.077 0.000 1.039 328 T HN 0.432 nan 8.240 nan 0.000 0.530 329 D N 0.524 120.984 120.400 0.100 0.000 2.106 329 D HA -0.109 4.530 4.640 -0.001 0.000 0.191 329 D C 1.791 178.092 176.300 0.001 0.000 0.997 329 D CA 1.380 55.420 54.000 0.068 0.000 0.834 329 D CB -0.413 40.483 40.800 0.160 0.000 0.956 329 D HN 0.600 nan 8.370 nan 0.000 0.448 330 D N 0.462 120.883 120.400 0.036 0.000 2.149 330 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 330 D C 1.919 178.211 176.300 -0.014 0.000 0.990 330 D CA 0.804 54.814 54.000 0.017 0.000 0.839 330 D CB -0.167 40.652 40.800 0.031 0.000 0.948 330 D HN 0.449 nan 8.370 nan 0.000 0.460 331 E N 0.360 120.542 120.200 -0.031 0.000 2.152 331 E HA -0.023 4.327 4.350 -0.001 0.000 0.192 331 E C 2.058 178.606 176.600 -0.087 0.000 0.983 331 E CA 0.753 57.127 56.400 -0.044 0.000 0.818 331 E CB 0.049 29.732 29.700 -0.029 0.000 0.758 331 E HN 0.180 nan 8.360 nan 0.000 0.467 332 A N 1.389 124.093 122.820 -0.193 0.000 1.872 332 A HA -0.099 4.221 4.320 -0.001 0.000 0.214 332 A C 2.183 179.727 177.584 -0.066 0.000 1.187 332 A CA 0.729 52.608 52.037 -0.263 0.000 0.614 332 A CB -0.596 17.962 19.000 -0.737 0.000 0.826 332 A HN 0.136 nan 8.150 nan 0.000 0.442 333 L N -0.341 120.851 121.223 -0.052 0.000 2.043 333 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 333 L C 2.828 179.745 176.870 0.079 0.000 1.075 333 L CA 1.892 56.728 54.840 -0.005 0.000 0.752 333 L CB -0.331 41.708 42.059 -0.034 0.000 0.891 333 L HN 0.575 nan 8.230 nan 0.000 0.432 334 E N 0.465 120.691 120.200 0.043 0.000 2.072 334 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 334 E C 2.054 178.689 176.600 0.058 0.000 0.985 334 E CA 1.396 57.824 56.400 0.048 0.000 0.801 334 E CB 0.086 29.795 29.700 0.015 0.000 0.750 334 E HN 0.433 nan 8.360 nan 0.000 0.452 335 A N 0.437 123.284 122.820 0.045 0.000 2.015 335 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 335 A C 2.040 179.675 177.584 0.085 0.000 1.163 335 A CA 1.045 53.102 52.037 0.034 0.000 0.646 335 A CB -0.830 18.178 19.000 0.015 0.000 0.806 335 A HN 0.416 nan 8.150 nan 0.000 0.448 336 F N 1.061 121.000 119.950 -0.020 0.000 2.051 336 F HA -0.149 4.378 4.527 -0.001 0.000 0.296 336 F C 2.163 177.968 175.800 0.009 0.000 1.122 336 F CA 2.222 60.221 58.000 -0.002 0.000 1.201 336 F CB -0.249 38.751 39.000 0.000 0.000 0.978 336 F HN 0.122 nan 8.300 nan 0.000 0.472 337 K N -0.534 120.042 120.400 0.293 0.000 2.063 337 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 337 K C 1.950 178.598 176.600 0.080 0.000 1.048 337 K CA 2.006 58.394 56.287 0.168 0.000 0.928 337 K CB -0.743 31.859 32.500 0.170 0.000 0.713 337 K HN 0.284 nan 8.250 nan 0.000 0.442 338 T N 1.827 116.418 114.554 0.061 0.000 2.777 338 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 338 T C 1.761 176.497 174.700 0.061 0.000 1.040 338 T CA 0.863 62.994 62.100 0.052 0.000 1.141 338 T CB -0.165 68.650 68.868 -0.089 0.000 0.868 338 T HN 0.057 nan 8.240 nan 0.000 0.444 339 L N 0.658 121.863 121.223 -0.029 0.000 2.056 339 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 339 L C 2.559 179.394 176.870 -0.058 0.000 1.078 339 L CA 1.438 56.246 54.840 -0.054 0.000 0.749 339 L CB -0.794 41.201 42.059 -0.106 0.000 0.901 339 L HN 0.315 nan 8.230 nan 0.000 0.433 340 C N -0.232 118.996 119.300 -0.120 0.000 2.413 340 C HA -0.184 4.275 4.460 -0.001 0.000 0.278 340 C C 2.772 177.733 174.990 -0.048 0.000 1.224 340 C CA 1.225 60.164 59.018 -0.131 0.000 1.732 340 C CB -0.991 26.646 27.740 -0.172 0.000 2.050 340 C HN 0.505 nan 8.230 nan 0.000 0.463 341 R N -0.611 119.893 120.500 0.006 0.000 2.189 341 R HA -0.052 4.287 4.340 -0.001 0.000 0.223 341 R C 1.803 178.020 176.300 -0.138 0.000 1.092 341 R CA 0.998 57.071 56.100 -0.046 0.000 0.989 341 R CB -0.343 29.927 30.300 -0.050 0.000 0.876 341 R HN 0.739 nan 8.270 nan 0.000 0.457 342 H N -0.912 118.129 119.070 -0.049 0.000 2.729 342 H HA 0.188 4.744 4.556 -0.001 0.000 0.263 342 H C 0.844 176.142 175.328 -0.049 0.000 0.961 342 H CA 0.343 56.364 56.048 -0.044 0.000 1.217 342 H CB 1.025 30.762 29.762 -0.042 0.000 1.447 342 H HN 0.128 nan 8.280 nan 0.000 0.496 343 E N -0.134 120.099 120.200 0.056 0.000 2.606 343 E HA 0.126 4.475 4.350 -0.001 0.000 0.224 343 E C 0.967 177.553 176.600 -0.024 0.000 0.930 343 E CA 0.332 56.736 56.400 0.006 0.000 1.125 343 E CB 1.445 31.141 29.700 -0.006 0.000 1.123 343 E HN 0.462 nan 8.360 nan 0.000 0.522 344 G N 2.404 111.182 108.800 -0.036 0.000 2.272 344 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.280 344 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.280 344 G C 0.083 174.947 174.900 -0.061 0.000 1.067 344 G CA 0.519 45.589 45.100 -0.051 0.000 0.902 344 G HN 0.226 nan 8.290 nan 0.000 0.500 345 I N 0.053 120.573 120.570 -0.084 0.000 2.478 345 I HA 0.409 4.579 4.170 -0.001 0.000 0.287 345 I C 0.349 176.364 176.117 -0.170 0.000 1.042 345 I CA -1.053 60.190 61.300 -0.095 0.000 1.067 345 I CB 1.858 39.818 38.000 -0.067 0.000 1.233 345 I HN -0.042 nan 8.210 nan 0.000 0.431 346 I N 8.258 128.722 120.570 -0.176 0.000 2.301 346 I HA 0.294 4.464 4.170 -0.001 0.000 0.292 346 I C -2.170 173.811 176.117 -0.228 0.000 1.046 346 I CA -1.596 59.516 61.300 -0.313 0.000 1.282 346 I CB 0.875 38.761 38.000 -0.190 0.000 1.409 346 I HN 0.242 nan 8.210 nan 0.000 0.484 347 P HA 0.313 nan 4.420 nan 0.000 0.285 347 P C -0.698 176.677 177.300 0.126 0.000 1.269 347 P CA -0.554 62.509 63.100 -0.061 0.000 0.844 347 P CB 1.401 33.067 31.700 -0.058 0.000 1.094 348 A N 2.387 125.298 122.820 0.152 0.000 2.462 348 A HA 0.120 4.439 4.320 -0.001 0.000 0.243 348 A C 1.701 179.443 177.584 0.264 0.000 1.076 348 A CA -0.339 51.822 52.037 0.207 0.000 0.773 348 A CB -0.704 18.380 19.000 0.140 0.000 1.010 348 A HN 0.674 nan 8.150 nan 0.000 0.493 349 L N 0.814 122.195 121.223 0.263 0.000 2.189 349 L HA -0.230 4.110 4.340 -0.001 0.000 0.214 349 L C 2.216 179.238 176.870 0.253 0.000 1.097 349 L CA 1.610 56.578 54.840 0.214 0.000 0.764 349 L CB -0.356 41.748 42.059 0.075 0.000 0.900 349 L HN 0.845 nan 8.230 nan 0.000 0.436 350 E N -0.318 119.991 120.200 0.182 0.000 2.015 350 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 350 E C 2.238 178.941 176.600 0.171 0.000 0.991 350 E CA 1.548 58.029 56.400 0.135 0.000 0.802 350 E CB -0.308 29.427 29.700 0.058 0.000 0.759 350 E HN 0.294 nan 8.360 nan 0.000 0.447 351 S N 0.507 116.290 115.700 0.138 0.000 2.442 351 S HA -0.104 4.365 4.470 -0.001 0.000 0.236 351 S C 1.980 176.662 174.600 0.135 0.000 1.007 351 S CA 0.893 59.159 58.200 0.110 0.000 0.965 351 S CB -0.232 63.019 63.200 0.085 0.000 0.773 351 S HN 0.076 nan 8.310 nan 0.000 0.504 352 S N 0.939 116.743 115.700 0.174 0.000 2.442 352 S HA -0.094 4.376 4.470 -0.001 0.000 0.236 352 S C 1.511 176.158 174.600 0.079 0.000 1.007 352 S CA 0.984 59.265 58.200 0.135 0.000 0.965 352 S CB -0.274 63.034 63.200 0.180 0.000 0.773 352 S HN 0.620 nan 8.310 nan 0.000 0.504 353 H N 1.207 120.315 119.070 0.064 0.000 2.333 353 H HA 0.173 4.729 4.556 -0.001 0.000 0.302 353 H C 2.333 177.702 175.328 0.068 0.000 1.075 353 H CA 1.346 57.428 56.048 0.056 0.000 1.348 353 H CB -0.379 29.403 29.762 0.033 0.000 1.393 353 H HN 0.395 nan 8.280 nan 0.000 0.509 354 A N 0.453 123.378 122.820 0.174 0.000 1.898 354 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 354 A C 2.248 179.903 177.584 0.117 0.000 1.181 354 A CA 1.345 53.460 52.037 0.129 0.000 0.620 354 A CB -0.710 18.342 19.000 0.086 0.000 0.819 354 A HN 0.338 nan 8.150 nan 0.000 0.442 355 L N -0.199 121.075 121.223 0.085 0.000 2.027 355 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 355 L C 2.721 179.612 176.870 0.035 0.000 1.074 355 L CA 2.088 56.958 54.840 0.049 0.000 0.745 355 L CB -0.727 41.351 42.059 0.031 0.000 0.898 355 L HN 0.345 nan 8.230 nan 0.000 0.433 356 A N -1.272 121.570 122.820 0.036 0.000 1.917 356 A HA -0.360 3.959 4.320 -0.001 0.000 0.219 356 A C 2.273 179.872 177.584 0.025 0.000 1.182 356 A CA 2.182 54.226 52.037 0.012 0.000 0.633 356 A CB -1.120 17.871 19.000 -0.015 0.000 0.819 356 A HN 0.732 nan 8.150 nan 0.000 0.448 357 H N -0.436 118.637 119.070 0.005 0.000 2.357 357 H HA 0.126 4.682 4.556 -0.001 0.000 0.301 357 H C 2.198 177.522 175.328 -0.006 0.000 1.082 357 H CA 1.746 57.797 56.048 0.005 0.000 1.342 357 H CB -0.242 29.530 29.762 0.017 0.000 1.389 357 H HN 0.398 nan 8.280 nan 0.000 0.511 358 A N 0.422 123.216 122.820 -0.043 0.000 1.969 358 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 358 A C 2.435 179.946 177.584 -0.122 0.000 1.169 358 A CA 1.280 53.267 52.037 -0.083 0.000 0.635 358 A CB -0.711 18.284 19.000 -0.008 0.000 0.810 358 A HN 0.472 nan 8.150 nan 0.000 0.445 359 L N -0.748 120.413 121.223 -0.103 0.000 2.056 359 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 359 L C 2.633 179.429 176.870 -0.123 0.000 1.078 359 L CA 1.834 56.615 54.840 -0.098 0.000 0.749 359 L CB -0.446 41.566 42.059 -0.079 0.000 0.901 359 L HN 0.467 nan 8.230 nan 0.000 0.433 360 K N 0.528 120.828 120.400 -0.167 0.000 2.057 360 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 360 K C 2.190 178.668 176.600 -0.203 0.000 1.049 360 K CA 1.394 57.573 56.287 -0.179 0.000 0.931 360 K CB -0.033 32.353 32.500 -0.190 0.000 0.714 360 K HN 0.184 nan 8.250 nan 0.000 0.440 361 M N 0.749 120.180 119.600 -0.281 0.000 2.108 361 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 361 M C 2.391 178.623 176.300 -0.113 0.000 1.066 361 M CA 2.038 57.220 55.300 -0.196 0.000 1.107 361 M CB -0.379 32.109 32.600 -0.186 0.000 1.356 361 M HN 0.324 nan 8.290 nan 0.000 0.406 362 M N -0.823 118.715 119.600 -0.104 0.000 2.236 362 M HA -0.013 4.467 4.480 -0.001 0.000 0.266 362 M C 1.919 178.180 176.300 -0.065 0.000 1.070 362 M CA 1.546 56.803 55.300 -0.073 0.000 1.137 362 M CB -0.427 32.133 32.600 -0.066 0.000 1.378 362 M HN -0.019 nan 8.290 nan 0.000 0.426 363 R N 0.845 121.302 120.500 -0.073 0.000 2.115 363 R HA -0.010 4.330 4.340 -0.001 0.000 0.226 363 R C 1.946 178.216 176.300 -0.049 0.000 1.100 363 R CA 1.629 57.694 56.100 -0.059 0.000 0.980 363 R CB -0.211 30.053 30.300 -0.061 0.000 0.875 363 R HN 0.604 nan 8.270 nan 0.000 0.445 364 E N 0.294 120.461 120.200 -0.055 0.000 2.158 364 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 364 E C 0.194 176.773 176.600 -0.035 0.000 0.982 364 E CA 0.749 57.124 56.400 -0.043 0.000 0.823 364 E CB 0.357 30.030 29.700 -0.046 0.000 0.766 364 E HN 0.325 nan 8.360 nan 0.000 0.468 365 Q N 0.256 120.032 119.800 -0.039 0.000 3.122 365 Q HA 0.144 4.484 4.340 -0.001 0.000 0.282 365 Q C -2.177 173.804 176.000 -0.031 0.000 0.947 365 Q CA -1.377 54.408 55.803 -0.031 0.000 0.812 365 Q CB 1.351 30.072 28.738 -0.028 0.000 1.333 365 Q HN 0.063 nan 8.270 nan 0.000 0.430 366 P HA -0.177 nan 4.420 nan 0.000 0.221 366 P C 0.483 177.769 177.300 -0.023 0.000 1.145 366 P CA 1.234 64.317 63.100 -0.028 0.000 0.795 366 P CB 0.506 32.191 31.700 -0.026 0.000 0.775 367 E N -0.553 119.635 120.200 -0.019 0.000 2.476 367 E HA 0.077 4.426 4.350 -0.001 0.000 0.196 367 E C 0.624 177.215 176.600 -0.014 0.000 1.029 367 E CA -0.076 56.315 56.400 -0.015 0.000 0.896 367 E CB 0.086 29.778 29.700 -0.012 0.000 1.012 367 E HN 0.330 nan 8.360 nan 0.000 0.475 368 K N 1.829 122.219 120.400 -0.017 0.000 2.258 368 K HA 0.084 4.404 4.320 -0.001 0.000 0.284 368 K C -0.157 176.434 176.600 -0.015 0.000 1.051 368 K CA -0.157 56.120 56.287 -0.016 0.000 0.923 368 K CB 0.727 33.215 32.500 -0.019 0.000 1.046 368 K HN -0.137 nan 8.250 nan 0.000 0.474 369 E N 4.591 124.785 120.200 -0.011 0.000 2.180 369 E HA 0.004 4.354 4.350 -0.001 0.000 0.283 369 E C -1.195 175.401 176.600 -0.007 0.000 1.061 369 E CA -0.154 56.242 56.400 -0.007 0.000 0.861 369 E CB 0.634 30.332 29.700 -0.003 0.000 1.056 369 E HN 0.592 nan 8.360 nan 0.000 0.407 370 Q N 3.325 123.122 119.800 -0.005 0.000 2.353 370 Q HA 0.343 4.683 4.340 -0.001 0.000 0.275 370 Q C -1.609 174.396 176.000 0.008 0.000 1.029 370 Q CA -1.001 54.799 55.803 -0.005 0.000 0.848 370 Q CB 1.108 29.837 28.738 -0.015 0.000 1.390 370 Q HN 0.402 nan 8.270 nan 0.000 0.401 371 L N 3.538 124.771 121.223 0.016 0.000 2.272 371 L HA 0.465 4.805 4.340 -0.001 0.000 0.284 371 L C -1.624 175.263 176.870 0.029 0.000 1.045 371 L CA -0.247 54.621 54.840 0.047 0.000 0.842 371 L CB 0.551 42.638 42.059 0.045 0.000 1.224 371 L HN 0.686 nan 8.230 nan 0.000 0.430 372 L N 5.012 126.263 121.223 0.047 0.000 2.334 372 L HA 0.709 5.049 4.340 -0.001 0.000 0.272 372 L C -0.675 176.240 176.870 0.074 0.000 1.020 372 L CA -1.074 53.783 54.840 0.029 0.000 0.812 372 L CB 1.985 44.053 42.059 0.016 0.000 1.264 372 L HN 0.167 nan 8.230 nan 0.000 0.439 373 V N 2.649 122.587 119.914 0.039 0.000 2.525 373 V HA 0.393 4.513 4.120 -0.001 0.000 0.299 373 V C -0.223 175.907 176.094 0.059 0.000 1.034 373 V CA -0.601 61.739 62.300 0.068 0.000 0.863 373 V CB 2.312 34.148 31.823 0.022 0.000 0.999 373 V HN 0.420 nan 8.190 nan 0.000 0.423 374 V N 3.685 123.643 119.914 0.074 0.000 2.483 374 V HA 0.420 4.539 4.120 -0.001 0.000 0.295 374 V C 0.064 176.197 176.094 0.064 0.000 1.035 374 V CA -0.727 61.612 62.300 0.065 0.000 0.896 374 V CB 1.998 33.854 31.823 0.056 0.000 0.986 374 V HN 0.886 nan 8.190 nan 0.000 0.447 375 N N 3.737 122.468 118.700 0.051 0.000 2.406 375 N HA 0.221 4.961 4.740 -0.001 0.000 0.251 375 N C -0.780 174.747 175.510 0.028 0.000 1.069 375 N CA -0.309 52.762 53.050 0.035 0.000 0.947 375 N CB 0.890 39.376 38.487 -0.001 0.000 1.111 375 N HN 0.564 nan 8.380 nan 0.000 0.497 376 L N 3.916 125.165 121.223 0.042 0.000 2.356 376 L HA 0.220 4.560 4.340 -0.001 0.000 0.282 376 L C 1.458 178.360 176.870 0.052 0.000 1.132 376 L CA 0.165 55.031 54.840 0.044 0.000 0.923 376 L CB -0.184 41.899 42.059 0.041 0.000 1.278 376 L HN 0.705 nan 8.230 nan 0.000 0.436 377 S N 1.978 117.704 115.700 0.044 0.000 2.399 377 S HA 0.146 4.615 4.470 -0.001 0.000 0.231 377 S C 0.856 175.557 174.600 0.169 0.000 1.022 377 S CA 0.510 58.760 58.200 0.082 0.000 0.983 377 S CB -0.285 62.897 63.200 -0.030 0.000 0.803 377 S HN 0.707 nan 8.310 nan 0.000 0.480 378 G N 0.409 109.280 108.800 0.119 0.000 2.687 378 G HA2 0.615 4.575 3.960 -0.001 0.000 0.291 378 G HA3 0.615 4.575 3.960 -0.001 0.000 0.291 378 G C -1.440 173.505 174.900 0.075 0.000 1.420 378 G CA -1.388 43.773 45.100 0.102 0.000 0.796 378 G HN 0.511 nan 8.290 nan 0.000 0.485 379 R N -1.200 119.337 120.500 0.062 0.000 2.573 379 R HA 0.668 5.007 4.340 -0.001 0.000 0.272 379 R C 0.705 177.054 176.300 0.082 0.000 1.009 379 R CA -0.249 55.880 56.100 0.049 0.000 1.059 379 R CB 1.549 31.866 30.300 0.028 0.000 1.112 379 R HN 0.627 nan 8.270 nan 0.000 0.517 380 G N -0.039 108.818 108.800 0.094 0.000 3.337 380 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.246 380 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.246 380 G C 0.292 175.296 174.900 0.173 0.000 1.131 380 G CA -0.277 44.942 45.100 0.199 0.000 0.773 380 G HN 0.693 nan 8.290 nan 0.000 0.544 381 D N 2.182 122.633 120.400 0.086 0.000 2.116 381 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 381 D C 2.411 178.740 176.300 0.049 0.000 0.998 381 D CA 1.385 55.410 54.000 0.041 0.000 0.836 381 D CB 0.049 40.865 40.800 0.026 0.000 0.951 381 D HN 0.576 nan 8.370 nan 0.000 0.449 382 K N 0.564 121.019 120.400 0.092 0.000 2.360 382 K HA -0.138 4.181 4.320 -0.001 0.000 0.201 382 K C 0.861 177.545 176.600 0.140 0.000 1.046 382 K CA 1.241 57.605 56.287 0.129 0.000 0.940 382 K CB 0.102 32.668 32.500 0.110 0.000 0.748 382 K HN 0.049 nan 8.250 nan 0.000 0.465 383 D N 1.145 121.612 120.400 0.111 0.000 2.389 383 D HA 0.038 4.678 4.640 -0.001 0.000 0.206 383 D C 1.851 178.155 176.300 0.007 0.000 1.055 383 D CA 0.320 54.359 54.000 0.066 0.000 0.856 383 D CB 0.079 40.903 40.800 0.039 0.000 0.957 383 D HN 0.397 nan 8.370 nan 0.000 0.509 384 I N -1.579 118.973 120.570 -0.029 0.000 2.315 384 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 384 I C 1.887 177.921 176.117 -0.139 0.000 1.125 384 I CA 1.365 62.600 61.300 -0.108 0.000 1.392 384 I CB -0.790 37.093 38.000 -0.195 0.000 1.065 384 I HN -0.245 nan 8.210 nan 0.000 0.424 385 F N 1.690 121.673 119.950 0.055 0.000 2.113 385 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 385 F C 2.652 178.505 175.800 0.088 0.000 1.103 385 F CA 1.893 59.925 58.000 0.054 0.000 1.248 385 F CB -1.586 37.423 39.000 0.015 0.000 0.999 385 F HN 0.019 nan 8.300 nan 0.000 0.475 386 T N 0.056 114.732 114.554 0.203 0.000 2.622 386 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 386 T C 2.246 176.958 174.700 0.019 0.000 1.047 386 T CA 1.786 63.940 62.100 0.091 0.000 1.159 386 T CB -0.754 68.130 68.868 0.026 0.000 0.863 386 T HN 0.033 nan 8.240 nan 0.000 0.422 387 V N 0.966 120.829 119.914 -0.085 0.000 2.469 387 V HA -0.207 3.913 4.120 -0.001 0.000 0.251 387 V C 2.177 178.247 176.094 -0.040 0.000 1.064 387 V CA 2.077 64.275 62.300 -0.170 0.000 1.066 387 V CB -0.769 30.798 31.823 -0.427 0.000 0.667 387 V HN 0.589 nan 8.190 nan 0.000 0.461 388 H N 1.159 120.213 119.070 -0.026 0.000 2.269 388 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 388 H C 1.883 177.230 175.328 0.031 0.000 1.058 388 H CA 2.226 58.286 56.048 0.020 0.000 1.246 388 H CB -0.296 29.498 29.762 0.054 0.000 1.376 388 H HN 0.302 nan 8.280 nan 0.000 0.503 389 D N -0.153 120.317 120.400 0.117 0.000 2.411 389 D HA -0.089 4.551 4.640 -0.001 0.000 0.226 389 D C 1.518 177.813 176.300 -0.008 0.000 0.988 389 D CA 0.411 54.452 54.000 0.068 0.000 0.938 389 D CB 0.022 40.913 40.800 0.153 0.000 0.883 389 D HN 0.403 nan 8.370 nan 0.000 0.525 390 I N -0.225 120.324 120.570 -0.036 0.000 2.810 390 I HA 0.036 4.206 4.170 -0.001 0.000 0.262 390 I C 1.409 177.490 176.117 -0.059 0.000 1.131 390 I CA 0.262 61.544 61.300 -0.032 0.000 1.453 390 I CB -0.759 37.221 38.000 -0.033 0.000 1.161 390 I HN -0.047 nan 8.210 nan 0.000 0.444 391 L N 0.000 121.163 121.223 -0.100 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 391 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502