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 3cj5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HHMSYTWTGA LITPCAAEES KLPINALSNS LLRHHNMVYA TTSRSAGLRQ DATA SEQUENCE KKVTFDRLQV LDDHYRDVLK EMKAKASTVK AKLLSVEEAC KLTPPHSAKS DATA SEQUENCE KFGYGAKDVR NLSSKAVNHI HSVWKDLLED TVTPIDTTIM AKNEVFCVQP DATA SEQUENCE EXXGRKPARL IVFPDLGVRV CEKMALYDVV STLPQVVMGS SYGFQYSPGQ DATA SEQUENCE RVEFLVNTWK SKKNPMGFSY DTRCFDSTVT ENDIRVEESI YQCCDLAPEA DATA SEQUENCE RQAIKSLTER LYIGGPLTNS KGQNCGYRRC RASGVLTTSC GNTLTCYLKA DATA SEQUENCE SAACRAAKLQ DCTMLVNGDD LVVICESAGT QEDAASLRVF TEAMTRYSAP DATA SEQUENCE PGDPPQPEYD LELITSCSSN VSVAHDASGK RVYYLTRDPT TPLARAAWET DATA SEQUENCE ARHTPVNSWL GNIIMYAPTL WARMILMTHF FSILLAQEQL EKALDCQIYG DATA SEQUENCE ACYSIEPLDL PQIIERLHGL SAFSLHSYSP GEINRVASCL RKLGVPPLRV DATA SEQUENCE WRHRARSVRA RLLSQGGRAA TCGKYLFNWA VKTKLKLTPI PAASRLDLSG DATA SEQUENCE WFVAGYSGGD IYHS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.148 175.328 -0.299 0.000 0.993 0 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 0 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 1 H N 2.179 121.236 119.070 -0.022 0.000 2.328 1 H HA 0.405 4.960 4.556 -0.001 0.000 0.230 1 H C 0.148 175.440 175.328 -0.060 0.000 1.481 1 H CA -0.666 55.358 56.048 -0.041 0.000 1.306 1 H CB -0.068 29.674 29.762 -0.032 0.000 1.531 1 H HN 0.547 nan 8.280 nan 0.000 0.533 2 M N 1.066 120.656 119.600 -0.018 0.000 2.200 2 M HA 0.057 4.537 4.480 -0.001 0.000 0.355 2 M C 1.565 177.765 176.300 -0.167 0.000 1.283 2 M CA 0.076 55.339 55.300 -0.063 0.000 1.124 2 M CB 1.093 33.662 32.600 -0.052 0.000 1.625 2 M HN 0.544 nan 8.290 nan 0.000 0.463 3 S N 3.016 118.548 115.700 -0.279 0.000 2.374 3 S HA -0.135 4.334 4.470 -0.001 0.000 0.227 3 S C 0.146 174.325 174.600 -0.701 0.000 1.037 3 S CA 1.173 59.082 58.200 -0.483 0.000 1.024 3 S CB -0.292 62.562 63.200 -0.577 0.000 0.861 3 S HN 0.649 nan 8.310 nan 0.000 0.456 4 Y N 0.902 121.020 120.300 -0.304 0.000 2.534 4 Y HA 0.549 5.098 4.550 -0.001 0.000 0.345 4 Y C 0.042 175.615 175.900 -0.544 0.000 1.031 4 Y CA -0.897 56.879 58.100 -0.540 0.000 1.022 4 Y CB 2.053 40.008 38.460 -0.842 0.000 1.292 4 Y HN 0.150 nan 8.280 nan 0.000 0.459 5 T N -2.041 112.264 114.554 -0.414 0.000 2.885 5 T HA 0.705 5.055 4.350 -0.001 0.000 0.285 5 T C -1.241 173.196 174.700 -0.439 0.000 1.019 5 T CA -0.781 61.129 62.100 -0.317 0.000 1.010 5 T CB 1.148 69.951 68.868 -0.109 0.000 1.022 5 T HN 0.539 nan 8.240 nan 0.000 0.466 6 W N 0.876 122.231 121.300 0.093 0.000 2.736 6 W HA 0.470 5.129 4.660 -0.001 0.000 0.335 6 W C 1.390 177.938 176.519 0.048 0.000 1.059 6 W CA -0.837 56.548 57.345 0.067 0.000 1.226 6 W CB 2.041 31.524 29.460 0.038 0.000 1.416 6 W HN 0.897 nan 8.180 nan 0.000 0.505 7 T N -2.061 112.674 114.554 0.302 0.000 3.067 7 T HA 0.278 4.628 4.350 -0.001 0.000 0.257 7 T C 1.508 176.292 174.700 0.140 0.000 1.105 7 T CA 0.838 63.042 62.100 0.174 0.000 1.104 7 T CB -0.055 68.893 68.868 0.133 0.000 0.925 7 T HN 1.231 nan 8.240 nan 0.000 0.498 8 G N 1.346 110.239 108.800 0.155 0.000 2.234 8 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.235 8 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.235 8 G C 0.417 175.340 174.900 0.040 0.000 0.997 8 G CA -0.109 45.034 45.100 0.071 0.000 0.623 8 G HN 1.207 nan 8.290 nan 0.000 0.514 9 A N 0.883 123.740 122.820 0.063 0.000 2.531 9 A HA 0.585 4.904 4.320 -0.001 0.000 0.236 9 A C 0.851 178.441 177.584 0.010 0.000 1.062 9 A CA 0.319 52.380 52.037 0.040 0.000 0.760 9 A CB 0.170 19.204 19.000 0.056 0.000 0.995 9 A HN 0.901 nan 8.150 nan 0.000 0.501 10 L N 1.889 123.105 121.223 -0.011 0.000 2.418 10 L HA 0.293 4.632 4.340 -0.001 0.000 0.265 10 L C 0.066 176.914 176.870 -0.036 0.000 1.143 10 L CA -0.312 54.503 54.840 -0.043 0.000 0.809 10 L CB 0.753 42.790 42.059 -0.037 0.000 1.124 10 L HN 0.564 nan 8.230 nan 0.000 0.456 11 I N 1.576 122.106 120.570 -0.067 0.000 2.396 11 I HA 0.127 4.296 4.170 -0.001 0.000 0.289 11 I C 0.372 176.475 176.117 -0.022 0.000 1.056 11 I CA 0.004 61.279 61.300 -0.042 0.000 1.365 11 I CB 1.020 38.977 38.000 -0.072 0.000 1.407 11 I HN 0.632 nan 8.210 nan 0.000 0.509 12 T N 4.678 119.231 114.554 -0.001 0.000 2.885 12 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 12 T C -2.550 172.163 174.700 0.020 0.000 1.019 12 T CA -2.160 59.944 62.100 0.006 0.000 1.010 12 T CB 1.922 70.794 68.868 0.006 0.000 1.022 12 T HN 0.239 nan 8.240 nan 0.000 0.466 13 P HA 0.285 nan 4.420 nan 0.000 0.274 13 P C 0.129 177.450 177.300 0.035 0.000 1.237 13 P CA -0.586 62.535 63.100 0.034 0.000 0.793 13 P CB 0.801 32.521 31.700 0.034 0.000 0.977 14 C N 0.601 119.927 119.300 0.043 0.000 2.674 14 C HA 0.506 4.966 4.460 -0.001 0.000 0.276 14 C C 1.225 176.236 174.990 0.035 0.000 1.300 14 C CA 0.946 59.988 59.018 0.040 0.000 1.732 14 C CB -0.766 27.005 27.740 0.051 0.000 2.076 14 C HN 0.719 nan 8.230 nan 0.000 0.548 15 A N -0.486 122.357 122.820 0.038 0.000 2.529 15 A HA 0.776 5.096 4.320 -0.001 0.000 0.296 15 A C -0.860 176.750 177.584 0.043 0.000 1.205 15 A CA 0.125 52.185 52.037 0.038 0.000 0.671 15 A CB -0.190 18.835 19.000 0.041 0.000 1.301 15 A HN 0.444 nan 8.150 nan 0.000 0.450 16 A N -0.095 122.752 122.820 0.046 0.000 2.462 16 A HA 0.523 4.843 4.320 -0.001 0.000 0.243 16 A C -0.069 177.558 177.584 0.071 0.000 1.076 16 A CA 0.314 52.383 52.037 0.053 0.000 0.773 16 A CB -0.264 18.767 19.000 0.050 0.000 1.010 16 A HN 0.617 nan 8.150 nan 0.000 0.493 17 E N 1.164 121.411 120.200 0.078 0.000 2.171 17 E HA 0.338 4.687 4.350 -0.001 0.000 0.271 17 E C -0.940 175.741 176.600 0.135 0.000 0.916 17 E CA -0.412 56.049 56.400 0.102 0.000 0.774 17 E CB 1.694 31.445 29.700 0.084 0.000 1.128 17 E HN 0.737 nan 8.360 nan 0.000 0.403 18 E N 0.950 121.272 120.200 0.204 0.000 2.216 18 E HA 0.156 4.506 4.350 -0.001 0.000 0.279 18 E C 0.151 176.966 176.600 0.359 0.000 0.997 18 E CA -0.145 56.417 56.400 0.270 0.000 0.817 18 E CB 1.382 31.287 29.700 0.342 0.000 1.096 18 E HN 0.562 nan 8.360 nan 0.000 0.393 19 S N 0.824 116.714 115.700 0.316 0.000 2.665 19 S HA 0.107 4.577 4.470 -0.001 0.000 0.240 19 S C 1.001 175.857 174.600 0.427 0.000 1.081 19 S CA -0.367 58.039 58.200 0.344 0.000 0.887 19 S CB -0.007 63.333 63.200 0.233 0.000 0.805 19 S HN 0.380 nan 8.310 nan 0.000 0.486 20 K N 1.890 122.468 120.400 0.296 0.000 2.218 20 K HA 0.661 4.980 4.320 -0.001 0.000 0.276 20 K C -0.343 176.315 176.600 0.097 0.000 1.022 20 K CA -0.759 55.662 56.287 0.223 0.000 0.946 20 K CB -0.276 32.295 32.500 0.118 0.000 1.000 20 K HN 0.413 nan 8.250 nan 0.000 0.468 21 L N 3.652 124.916 121.223 0.068 0.000 2.660 21 L HA 0.163 4.502 4.340 -0.001 0.000 0.272 21 L C -2.169 174.434 176.870 -0.444 0.000 1.194 21 L CA -1.014 53.664 54.840 -0.271 0.000 0.945 21 L CB 0.175 42.217 42.059 -0.028 0.000 1.212 21 L HN 0.543 nan 8.230 nan 0.000 0.490 22 P HA 0.141 nan 4.420 nan 0.000 0.268 22 P C -0.940 176.123 177.300 -0.395 0.000 1.204 22 P CA 0.103 62.899 63.100 -0.507 0.000 0.768 22 P CB 0.442 31.778 31.700 -0.607 0.000 0.842 23 I N 3.240 123.639 120.570 -0.285 0.000 2.433 23 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 23 I C 0.468 176.476 176.117 -0.182 0.000 1.001 23 I CA -0.619 60.520 61.300 -0.268 0.000 1.119 23 I CB 1.498 39.339 38.000 -0.266 0.000 1.289 23 I HN 0.479 nan 8.210 nan 0.000 0.438 24 N N 4.154 122.760 118.700 -0.157 0.000 3.343 24 N HA 0.463 5.202 4.740 -0.001 0.000 0.330 24 N C 0.339 175.802 175.510 -0.078 0.000 1.560 24 N CA -0.405 52.581 53.050 -0.106 0.000 0.752 24 N CB 0.626 39.050 38.487 -0.105 0.000 1.863 24 N HN 0.381 nan 8.380 nan 0.000 0.636 25 A N -0.560 122.225 122.820 -0.058 0.000 2.067 25 A HA 0.138 4.457 4.320 -0.001 0.000 0.219 25 A C 1.774 179.337 177.584 -0.035 0.000 1.158 25 A CA 0.826 52.838 52.037 -0.041 0.000 0.661 25 A CB -0.927 18.051 19.000 -0.036 0.000 0.801 25 A HN 0.542 nan 8.150 nan 0.000 0.452 26 L N -1.122 120.076 121.223 -0.043 0.000 2.446 26 L HA 0.005 4.344 4.340 -0.001 0.000 0.219 26 L C 2.483 179.367 176.870 0.023 0.000 1.116 26 L CA 0.533 55.360 54.840 -0.022 0.000 0.844 26 L CB -0.278 41.746 42.059 -0.058 0.000 0.970 26 L HN 0.224 nan 8.230 nan 0.000 0.457 27 S N 0.668 116.355 115.700 -0.021 0.000 2.365 27 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 27 S C 1.726 176.349 174.600 0.039 0.000 1.039 27 S CA 1.546 59.725 58.200 -0.035 0.000 1.033 27 S CB -0.243 62.854 63.200 -0.172 0.000 0.887 27 S HN 0.483 nan 8.310 nan 0.000 0.447 28 N N 1.247 119.983 118.700 0.062 0.000 2.409 28 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 28 N C 1.888 177.422 175.510 0.040 0.000 1.032 28 N CA 1.091 54.199 53.050 0.096 0.000 0.898 28 N CB -0.434 38.101 38.487 0.081 0.000 0.971 28 N HN 0.558 nan 8.380 nan 0.000 0.441 29 S N 0.195 115.915 115.700 0.032 0.000 2.419 29 S HA -0.093 4.377 4.470 -0.001 0.000 0.233 29 S C 1.852 176.481 174.600 0.049 0.000 1.016 29 S CA 0.620 58.822 58.200 0.004 0.000 0.974 29 S CB -0.243 62.975 63.200 0.029 0.000 0.786 29 S HN 0.227 nan 8.310 nan 0.000 0.492 30 L N 0.826 122.103 121.223 0.090 0.000 2.286 30 L HA 0.559 4.899 4.340 -0.001 0.000 0.203 30 L C 0.166 177.106 176.870 0.116 0.000 1.068 30 L CA 0.763 55.659 54.840 0.094 0.000 0.811 30 L CB 0.069 41.956 42.059 -0.286 0.000 0.989 30 L HN 0.640 nan 8.230 nan 0.000 0.467 31 L N -4.898 116.373 121.223 0.081 0.000 2.556 31 L HA 0.465 4.805 4.340 -0.001 0.000 0.257 31 L C -0.131 176.793 176.870 0.090 0.000 0.955 31 L CA -0.885 53.995 54.840 0.067 0.000 0.850 31 L CB 1.745 43.857 42.059 0.088 0.000 1.398 31 L HN -0.366 nan 8.230 nan 0.000 0.412 32 R N -1.183 119.244 120.500 -0.120 0.000 2.316 32 R HA 0.263 4.602 4.340 -0.001 0.000 0.201 32 R C 0.154 176.173 176.300 -0.467 0.000 0.888 32 R CA 0.684 56.599 56.100 -0.309 0.000 1.041 32 R CB -0.450 29.672 30.300 -0.297 0.000 1.115 32 R HN 0.825 nan 8.270 nan 0.000 0.559 33 H N 0.511 119.500 119.070 -0.136 0.000 2.680 33 H HA 0.267 4.823 4.556 -0.001 0.000 0.224 33 H C 0.670 176.010 175.328 0.020 0.000 1.866 33 H CA -0.215 55.776 56.048 -0.095 0.000 1.302 33 H CB -0.185 29.568 29.762 -0.015 0.000 1.709 33 H HN 0.509 nan 8.280 nan 0.000 0.537 34 H N 0.672 119.829 119.070 0.146 0.000 2.421 34 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 34 H C 1.799 177.203 175.328 0.128 0.000 1.087 34 H CA 0.924 57.036 56.048 0.108 0.000 1.330 34 H CB 0.301 30.101 29.762 0.063 0.000 1.388 34 H HN 0.609 nan 8.280 nan 0.000 0.526 35 N N 1.067 119.896 118.700 0.216 0.000 2.571 35 N HA -0.113 4.626 4.740 -0.001 0.000 0.189 35 N C 1.240 176.854 175.510 0.172 0.000 1.154 35 N CA 0.791 53.940 53.050 0.165 0.000 0.907 35 N CB -0.300 38.247 38.487 0.100 0.000 0.977 35 N HN 0.441 nan 8.380 nan 0.000 0.449 36 M N -0.277 119.441 119.600 0.197 0.000 2.514 36 M HA 0.127 4.607 4.480 -0.001 0.000 0.258 36 M C -0.153 176.319 176.300 0.287 0.000 1.119 36 M CA 0.289 55.712 55.300 0.205 0.000 1.111 36 M CB 0.505 33.212 32.600 0.179 0.000 1.390 36 M HN -0.094 nan 8.290 nan 0.000 0.475 37 V N 1.232 121.326 119.914 0.300 0.000 2.435 37 V HA 0.341 4.460 4.120 -0.001 0.000 0.290 37 V C -0.872 175.478 176.094 0.427 0.000 1.030 37 V CA -0.761 61.730 62.300 0.319 0.000 0.881 37 V CB 0.850 32.837 31.823 0.273 0.000 0.983 37 V HN 0.320 nan 8.190 nan 0.000 0.445 38 Y N 2.557 123.014 120.300 0.261 0.000 2.562 38 Y HA 0.908 5.457 4.550 -0.001 0.000 0.345 38 Y C -0.387 175.607 175.900 0.157 0.000 1.045 38 Y CA -1.404 56.855 58.100 0.265 0.000 1.028 38 Y CB 1.458 40.033 38.460 0.192 0.000 1.297 38 Y HN 0.713 nan 8.280 nan 0.000 0.463 39 A N 1.781 124.669 122.820 0.115 0.000 2.312 39 A HA 0.673 4.992 4.320 -0.001 0.000 0.328 39 A C 0.062 177.735 177.584 0.148 0.000 1.158 39 A CA -0.283 51.633 52.037 -0.201 0.000 0.821 39 A CB 0.310 19.002 19.000 -0.515 0.000 1.170 39 A HN 1.068 nan 8.150 nan 0.000 0.490 40 T N -0.087 114.539 114.554 0.120 0.000 2.913 40 T HA 0.572 4.922 4.350 -0.001 0.000 0.297 40 T C 0.317 175.083 174.700 0.111 0.000 1.029 40 T CA 0.339 62.567 62.100 0.214 0.000 1.104 40 T CB 0.770 69.778 68.868 0.233 0.000 0.964 40 T HN 1.388 nan 8.240 nan 0.000 0.532 41 T N -1.890 112.730 114.554 0.110 0.000 2.865 41 T HA 0.477 4.827 4.350 -0.001 0.000 0.294 41 T C 1.390 176.122 174.700 0.054 0.000 1.119 41 T CA -0.252 61.893 62.100 0.075 0.000 1.007 41 T CB 1.270 70.188 68.868 0.083 0.000 1.225 41 T HN 0.749 nan 8.240 nan 0.000 0.515 42 S N 0.348 116.071 115.700 0.039 0.000 2.440 42 S HA -0.164 4.306 4.470 -0.001 0.000 0.238 42 S C 1.749 176.351 174.600 0.003 0.000 1.010 42 S CA 0.610 58.819 58.200 0.016 0.000 0.972 42 S CB -0.748 62.460 63.200 0.014 0.000 0.774 42 S HN 0.743 nan 8.310 nan 0.000 0.501 43 R N 1.551 122.061 120.500 0.017 0.000 2.249 43 R HA -0.032 4.308 4.340 -0.001 0.000 0.230 43 R C 2.065 178.363 176.300 -0.004 0.000 1.121 43 R CA 1.398 57.503 56.100 0.007 0.000 0.997 43 R CB -0.474 29.839 30.300 0.022 0.000 0.867 43 R HN 0.745 nan 8.270 nan 0.000 0.465 44 S N -1.100 114.601 115.700 0.003 0.000 2.539 44 S HA 0.264 4.734 4.470 -0.001 0.000 0.221 44 S C 1.747 176.327 174.600 -0.033 0.000 0.987 44 S CA 0.074 58.268 58.200 -0.009 0.000 0.929 44 S CB 0.958 64.166 63.200 0.014 0.000 0.832 44 S HN 0.250 nan 8.310 nan 0.000 0.492 45 A N 1.946 124.738 122.820 -0.047 0.000 1.978 45 A HA 0.150 4.470 4.320 -0.001 0.000 0.220 45 A C 2.206 179.693 177.584 -0.162 0.000 1.170 45 A CA 1.603 53.586 52.037 -0.090 0.000 0.636 45 A CB -1.573 17.371 19.000 -0.093 0.000 0.810 45 A HN 0.665 nan 8.150 nan 0.000 0.448 46 G N -0.325 108.383 108.800 -0.154 0.000 2.408 46 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 46 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 46 G C 1.528 176.339 174.900 -0.150 0.000 1.150 46 G CA 0.991 45.976 45.100 -0.192 0.000 0.776 46 G HN 0.443 nan 8.290 nan 0.000 0.542 47 L N -0.283 120.885 121.223 -0.091 0.000 2.056 47 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 47 L C 2.898 179.742 176.870 -0.045 0.000 1.078 47 L CA 1.095 55.901 54.840 -0.056 0.000 0.749 47 L CB -0.253 41.785 42.059 -0.036 0.000 0.901 47 L HN 0.115 nan 8.230 nan 0.000 0.433 48 R N 0.314 120.783 120.500 -0.053 0.000 2.081 48 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 48 R C 2.227 178.499 176.300 -0.046 0.000 1.131 48 R CA 1.647 57.730 56.100 -0.029 0.000 0.960 48 R CB -0.456 29.828 30.300 -0.026 0.000 0.856 48 R HN 0.370 nan 8.270 nan 0.000 0.436 49 Q N -0.141 119.558 119.800 -0.168 0.000 2.096 49 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 49 Q C 2.017 177.996 176.000 -0.034 0.000 0.982 49 Q CA 2.169 57.813 55.803 -0.265 0.000 0.850 49 Q CB -0.093 28.198 28.738 -0.745 0.000 0.901 49 Q HN 0.269 nan 8.270 nan 0.000 0.422 50 K N 0.729 121.111 120.400 -0.031 0.000 2.009 50 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 50 K C 1.963 178.651 176.600 0.147 0.000 1.049 50 K CA 1.465 57.790 56.287 0.064 0.000 0.929 50 K CB 0.021 32.537 32.500 0.027 0.000 0.714 50 K HN 0.055 nan 8.250 nan 0.000 0.440 51 K N 0.381 120.856 120.400 0.125 0.000 2.097 51 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 51 K C 2.011 178.812 176.600 0.336 0.000 1.049 51 K CA 1.673 58.068 56.287 0.179 0.000 0.933 51 K CB -0.185 32.387 32.500 0.120 0.000 0.717 51 K HN 0.174 nan 8.250 nan 0.000 0.442 52 V N -1.249 118.846 119.914 0.302 0.000 3.306 52 V HA 0.001 4.120 4.120 -0.001 0.000 0.264 52 V C 0.548 176.827 176.094 0.308 0.000 1.149 52 V CA 0.549 63.069 62.300 0.366 0.000 1.143 52 V CB -0.282 31.698 31.823 0.260 0.000 0.767 52 V HN 0.000 nan 8.190 nan 0.000 0.476 53 T N 4.484 119.260 114.554 0.370 0.000 2.762 53 T HA 0.680 5.029 4.350 -0.001 0.000 0.303 53 T C -0.730 174.154 174.700 0.307 0.000 0.977 53 T CA -0.023 62.262 62.100 0.309 0.000 0.961 53 T CB -0.121 69.028 68.868 0.469 0.000 0.944 53 T HN 0.633 nan 8.240 nan 0.000 0.481 54 F N -0.337 119.716 119.950 0.172 0.000 2.713 54 F HA 0.677 5.203 4.527 -0.001 0.000 0.311 54 F C -0.997 174.852 175.800 0.082 0.000 1.141 54 F CA -1.747 56.320 58.000 0.111 0.000 0.939 54 F CB 0.741 39.797 39.000 0.094 0.000 1.325 54 F HN 0.170 nan 8.300 nan 0.000 0.453 55 D N 0.720 121.309 120.400 0.315 0.000 2.302 55 D HA 0.476 5.115 4.640 -0.001 0.000 0.248 55 D C -0.926 175.529 176.300 0.258 0.000 1.094 55 D CA 0.040 54.161 54.000 0.201 0.000 0.897 55 D CB 0.876 41.772 40.800 0.161 0.000 1.200 55 D HN 0.579 nan 8.370 nan 0.000 0.429 56 R N 2.235 122.831 120.500 0.160 0.000 2.437 56 R HA 0.566 4.905 4.340 -0.001 0.000 0.310 56 R C -0.874 175.436 176.300 0.016 0.000 0.955 56 R CA -0.515 55.657 56.100 0.119 0.000 0.851 56 R CB 1.256 31.594 30.300 0.064 0.000 1.161 56 R HN 0.366 nan 8.270 nan 0.000 0.446 57 L N 2.097 123.319 121.223 -0.002 0.000 2.334 57 L HA 0.565 4.905 4.340 -0.001 0.000 0.276 57 L C -0.378 176.443 176.870 -0.081 0.000 1.014 57 L CA -0.832 53.965 54.840 -0.071 0.000 0.815 57 L CB 2.072 44.113 42.059 -0.030 0.000 1.268 57 L HN 0.451 nan 8.230 nan 0.000 0.428 58 Q N 1.642 121.367 119.800 -0.125 0.000 2.304 58 Q HA 0.546 4.886 4.340 -0.001 0.000 0.270 58 Q C -1.667 174.268 176.000 -0.107 0.000 1.035 58 Q CA -0.470 55.266 55.803 -0.111 0.000 0.781 58 Q CB 2.950 31.599 28.738 -0.149 0.000 1.261 58 Q HN 0.419 nan 8.270 nan 0.000 0.444 59 V N 5.551 125.419 119.914 -0.076 0.000 2.349 59 V HA 0.401 4.520 4.120 -0.001 0.000 0.284 59 V C -0.674 175.406 176.094 -0.024 0.000 1.014 59 V CA -0.528 61.734 62.300 -0.064 0.000 0.826 59 V CB 1.184 32.970 31.823 -0.063 0.000 1.009 59 V HN 0.682 nan 8.190 nan 0.000 0.431 60 L N 5.808 126.979 121.223 -0.086 0.000 2.280 60 L HA 0.591 4.931 4.340 -0.001 0.000 0.287 60 L C -0.021 176.851 176.870 0.004 0.000 1.023 60 L CA -0.524 54.224 54.840 -0.154 0.000 0.819 60 L CB 1.473 43.265 42.059 -0.445 0.000 1.212 60 L HN 0.680 nan 8.230 nan 0.000 0.420 61 D N 0.777 121.257 120.400 0.135 0.000 2.588 61 D HA 0.121 4.761 4.640 -0.001 0.000 0.268 61 D C 0.310 176.677 176.300 0.111 0.000 1.176 61 D CA -0.563 53.502 54.000 0.109 0.000 1.080 61 D CB 0.856 41.727 40.800 0.118 0.000 1.186 61 D HN 0.307 nan 8.370 nan 0.000 0.619 62 D N -1.216 119.188 120.400 0.007 0.000 2.144 62 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 62 D C 1.794 178.093 176.300 -0.001 0.000 0.978 62 D CA 1.037 55.014 54.000 -0.037 0.000 0.833 62 D CB -0.097 40.627 40.800 -0.126 0.000 0.961 62 D HN 0.413 nan 8.370 nan 0.000 0.470 63 H N -0.138 118.991 119.070 0.099 0.000 2.352 63 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 63 H C 2.029 177.392 175.328 0.059 0.000 1.097 63 H CA 1.014 57.113 56.048 0.085 0.000 1.311 63 H CB -0.702 29.136 29.762 0.126 0.000 1.377 63 H HN 0.344 nan 8.280 nan 0.000 0.504 64 Y N 1.695 122.029 120.300 0.056 0.000 2.145 64 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 64 Y C 2.727 178.569 175.900 -0.097 0.000 1.145 64 Y CA 1.529 59.536 58.100 -0.156 0.000 1.148 64 Y CB -0.067 38.197 38.460 -0.327 0.000 0.981 64 Y HN -0.064 nan 8.280 nan 0.000 0.507 65 R N 0.047 120.587 120.500 0.066 0.000 2.092 65 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 65 R C 1.753 178.016 176.300 -0.062 0.000 1.119 65 R CA 1.373 57.461 56.100 -0.019 0.000 0.970 65 R CB -0.245 30.091 30.300 0.061 0.000 0.864 65 R HN 0.401 nan 8.270 nan 0.000 0.440 66 D N 0.057 120.447 120.400 -0.018 0.000 2.084 66 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 66 D C 1.953 178.230 176.300 -0.039 0.000 0.990 66 D CA 1.170 55.165 54.000 -0.009 0.000 0.826 66 D CB -0.305 40.520 40.800 0.042 0.000 0.971 66 D HN -0.031 nan 8.370 nan 0.000 0.453 67 V N 1.112 120.987 119.914 -0.064 0.000 2.332 67 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 67 V C 2.490 178.507 176.094 -0.130 0.000 1.055 67 V CA 1.172 63.414 62.300 -0.095 0.000 1.038 67 V CB -0.510 31.227 31.823 -0.144 0.000 0.651 67 V HN 0.142 nan 8.190 nan 0.000 0.450 68 L N 0.671 121.750 121.223 -0.240 0.000 2.046 68 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 68 L C 2.442 179.236 176.870 -0.127 0.000 1.077 68 L CA 2.377 57.072 54.840 -0.240 0.000 0.747 68 L CB -0.845 40.990 42.059 -0.374 0.000 0.896 68 L HN 0.345 nan 8.230 nan 0.000 0.432 69 K N -0.488 119.856 120.400 -0.093 0.000 2.057 69 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 69 K C 1.923 178.501 176.600 -0.037 0.000 1.049 69 K CA 1.836 58.091 56.287 -0.054 0.000 0.931 69 K CB -0.169 32.309 32.500 -0.036 0.000 0.714 69 K HN 0.507 nan 8.250 nan 0.000 0.440 70 E N 0.348 120.532 120.200 -0.028 0.000 2.051 70 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 70 E C 2.118 178.715 176.600 -0.006 0.000 0.991 70 E CA 1.909 58.305 56.400 -0.007 0.000 0.799 70 E CB -0.104 29.603 29.700 0.011 0.000 0.748 70 E HN 0.360 nan 8.360 nan 0.000 0.449 71 M N 0.573 120.168 119.600 -0.008 0.000 2.080 71 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 71 M C 2.196 178.469 176.300 -0.044 0.000 1.068 71 M CA 1.547 56.836 55.300 -0.018 0.000 1.109 71 M CB -0.210 32.380 32.600 -0.016 0.000 1.342 71 M HN -0.050 nan 8.290 nan 0.000 0.405 72 K N 0.305 120.675 120.400 -0.051 0.000 2.063 72 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 72 K C 2.123 178.704 176.600 -0.031 0.000 1.048 72 K CA 1.466 57.726 56.287 -0.046 0.000 0.928 72 K CB -0.329 32.142 32.500 -0.048 0.000 0.713 72 K HN 0.325 nan 8.250 nan 0.000 0.442 73 A N 2.043 124.847 122.820 -0.025 0.000 1.908 73 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 73 A C 1.891 179.463 177.584 -0.020 0.000 1.181 73 A CA 1.577 53.603 52.037 -0.018 0.000 0.627 73 A CB -0.259 18.734 19.000 -0.012 0.000 0.818 73 A HN 0.207 nan 8.150 nan 0.000 0.445 74 K N -0.469 119.916 120.400 -0.025 0.000 2.031 74 K HA 0.022 4.342 4.320 -0.001 0.000 0.205 74 K C 2.332 178.908 176.600 -0.040 0.000 1.049 74 K CA 1.003 57.270 56.287 -0.034 0.000 0.939 74 K CB -0.384 32.090 32.500 -0.045 0.000 0.717 74 K HN 0.407 nan 8.250 nan 0.000 0.438 75 A N 1.642 124.436 122.820 -0.044 0.000 1.978 75 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 75 A C 2.162 179.735 177.584 -0.019 0.000 1.170 75 A CA 1.855 53.870 52.037 -0.035 0.000 0.636 75 A CB -0.560 18.421 19.000 -0.032 0.000 0.810 75 A HN 0.209 nan 8.150 nan 0.000 0.448 76 S N -0.398 115.293 115.700 -0.016 0.000 2.469 76 S HA -0.117 4.353 4.470 -0.001 0.000 0.238 76 S C 1.936 176.531 174.600 -0.008 0.000 0.998 76 S CA 1.631 59.826 58.200 -0.008 0.000 0.957 76 S CB -0.547 62.648 63.200 -0.008 0.000 0.764 76 S HN 0.921 nan 8.310 nan 0.000 0.514 77 T N -0.698 113.847 114.554 -0.014 0.000 3.100 77 T HA 0.176 4.525 4.350 -0.001 0.000 0.253 77 T C 0.501 175.191 174.700 -0.016 0.000 1.118 77 T CA -0.100 61.991 62.100 -0.014 0.000 1.058 77 T CB -0.323 68.534 68.868 -0.017 0.000 0.953 77 T HN 0.044 nan 8.240 nan 0.000 0.515 78 V N 2.206 122.109 119.914 -0.018 0.000 2.488 78 V HA 0.352 4.472 4.120 -0.001 0.000 0.277 78 V C 0.177 176.267 176.094 -0.008 0.000 1.046 78 V CA -0.726 61.562 62.300 -0.020 0.000 0.986 78 V CB 1.004 32.810 31.823 -0.028 0.000 0.989 78 V HN 0.405 nan 8.190 nan 0.000 0.475 79 K N 3.926 124.322 120.400 -0.007 0.000 2.274 79 K HA 0.763 5.082 4.320 -0.001 0.000 0.262 79 K C -0.641 175.959 176.600 0.000 0.000 0.961 79 K CA -0.393 55.894 56.287 0.001 0.000 0.833 79 K CB 1.447 33.948 32.500 0.002 0.000 1.102 79 K HN 0.829 nan 8.250 nan 0.000 0.436 80 A N 3.924 126.749 122.820 0.008 0.000 2.435 80 A HA 0.512 4.831 4.320 -0.001 0.000 0.304 80 A C -1.399 176.198 177.584 0.022 0.000 1.064 80 A CA -0.982 51.060 52.037 0.008 0.000 0.727 80 A CB 1.089 20.089 19.000 0.001 0.000 1.284 80 A HN 0.842 nan 8.150 nan 0.000 0.415 81 K N 1.152 121.569 120.400 0.027 0.000 2.156 81 K HA 0.743 5.062 4.320 -0.001 0.000 0.250 81 K C -1.023 175.602 176.600 0.042 0.000 0.955 81 K CA -0.748 55.558 56.287 0.032 0.000 0.855 81 K CB 1.300 33.815 32.500 0.026 0.000 1.101 81 K HN 0.356 nan 8.250 nan 0.000 0.434 82 L N 2.750 123.993 121.223 0.034 0.000 2.367 82 L HA 0.211 4.550 4.340 -0.001 0.000 0.275 82 L C -0.824 176.032 176.870 -0.024 0.000 1.129 82 L CA -0.393 54.458 54.840 0.018 0.000 0.839 82 L CB 0.524 42.592 42.059 0.014 0.000 1.133 82 L HN 0.623 nan 8.230 nan 0.000 0.453 83 L N 3.478 124.674 121.223 -0.044 0.000 2.395 83 L HA 0.358 4.697 4.340 -0.001 0.000 0.269 83 L C 0.581 177.350 176.870 -0.169 0.000 1.133 83 L CA 0.337 55.130 54.840 -0.079 0.000 0.812 83 L CB 1.198 43.219 42.059 -0.064 0.000 1.125 83 L HN 0.839 nan 8.230 nan 0.000 0.452 84 S N 1.524 117.135 115.700 -0.148 0.000 2.593 84 S HA 0.220 4.690 4.470 -0.001 0.000 0.269 84 S C 1.384 175.853 174.600 -0.219 0.000 1.334 84 S CA -0.694 57.399 58.200 -0.179 0.000 1.015 84 S CB 0.863 63.993 63.200 -0.117 0.000 0.912 84 S HN 0.344 nan 8.310 nan 0.000 0.541 85 V N 2.399 122.158 119.914 -0.258 0.000 2.250 85 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 85 V C 2.951 178.929 176.094 -0.193 0.000 1.060 85 V CA 2.464 64.595 62.300 -0.282 0.000 1.030 85 V CB -1.241 30.369 31.823 -0.355 0.000 0.643 85 V HN 1.021 nan 8.190 nan 0.000 0.445 86 E N 0.438 120.553 120.200 -0.143 0.000 2.058 86 E HA -0.300 4.049 4.350 -0.001 0.000 0.194 86 E C 1.972 178.502 176.600 -0.116 0.000 0.997 86 E CA 1.852 58.185 56.400 -0.112 0.000 0.801 86 E CB -0.618 29.033 29.700 -0.081 0.000 0.746 86 E HN 0.740 nan 8.360 nan 0.000 0.450 87 E N 1.242 121.370 120.200 -0.120 0.000 2.085 87 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 87 E C 2.174 178.671 176.600 -0.172 0.000 0.994 87 E CA 1.310 57.632 56.400 -0.130 0.000 0.801 87 E CB -0.210 29.422 29.700 -0.115 0.000 0.743 87 E HN 0.407 nan 8.360 nan 0.000 0.453 88 A N 0.702 123.417 122.820 -0.176 0.000 1.902 88 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 88 A C 2.423 179.912 177.584 -0.158 0.000 1.181 88 A CA 1.283 53.210 52.037 -0.183 0.000 0.623 88 A CB -0.873 18.028 19.000 -0.165 0.000 0.818 88 A HN 0.378 nan 8.150 nan 0.000 0.443 89 C N -0.291 118.926 119.300 -0.139 0.000 2.425 89 C HA -0.045 4.414 4.460 -0.001 0.000 0.277 89 C C 2.522 177.448 174.990 -0.106 0.000 1.280 89 C CA 1.183 60.133 59.018 -0.113 0.000 1.744 89 C CB -0.736 26.937 27.740 -0.110 0.000 1.989 89 C HN 0.481 nan 8.230 nan 0.000 0.491 90 K N 0.857 121.194 120.400 -0.105 0.000 2.365 90 K HA 0.110 4.429 4.320 -0.001 0.000 0.199 90 K C 1.401 177.970 176.600 -0.053 0.000 1.045 90 K CA 0.753 56.997 56.287 -0.072 0.000 0.962 90 K CB -0.356 32.107 32.500 -0.062 0.000 0.759 90 K HN 0.533 nan 8.250 nan 0.000 0.469 91 L N 0.978 122.124 121.223 -0.129 0.000 2.591 91 L HA 0.027 4.367 4.340 -0.001 0.000 0.228 91 L C 0.318 177.117 176.870 -0.118 0.000 1.133 91 L CA 0.159 54.901 54.840 -0.164 0.000 0.880 91 L CB -0.148 41.688 42.059 -0.373 0.000 1.033 91 L HN -0.116 nan 8.230 nan 0.000 0.450 92 T N 1.701 116.190 114.554 -0.108 0.000 2.794 92 T HA 0.209 4.558 4.350 -0.001 0.000 0.296 92 T C -2.312 172.267 174.700 -0.200 0.000 0.949 92 T CA -1.141 60.885 62.100 -0.123 0.000 1.101 92 T CB 0.923 69.729 68.868 -0.103 0.000 0.905 92 T HN -0.145 nan 8.240 nan 0.000 0.516 93 P HA 0.122 nan 4.420 nan 0.000 0.265 93 P C -1.892 175.159 177.300 -0.414 0.000 1.193 93 P CA -1.306 61.581 63.100 -0.355 0.000 0.765 93 P CB 0.176 31.783 31.700 -0.155 0.000 0.823 94 P HA -0.147 nan 4.420 nan 0.000 0.219 94 P C 0.260 177.226 177.300 -0.557 0.000 1.146 94 P CA 1.654 64.424 63.100 -0.549 0.000 0.808 94 P CB -0.124 31.221 31.700 -0.592 0.000 0.779 95 H N -2.267 116.690 119.070 -0.189 0.000 2.469 95 H HA 0.294 4.850 4.556 -0.001 0.000 0.286 95 H C 0.363 175.617 175.328 -0.124 0.000 1.106 95 H CA -0.323 55.649 56.048 -0.127 0.000 1.055 95 H CB -0.054 29.648 29.762 -0.099 0.000 1.618 95 H HN -0.041 nan 8.280 nan 0.000 0.559 96 S N 1.157 116.806 115.700 -0.085 0.000 2.568 96 S HA 0.365 4.834 4.470 -0.001 0.000 0.282 96 S C 0.710 175.260 174.600 -0.084 0.000 1.338 96 S CA -0.548 57.591 58.200 -0.102 0.000 1.045 96 S CB 0.225 63.359 63.200 -0.109 0.000 0.873 96 S HN 0.537 nan 8.310 nan 0.000 0.516 97 A N 4.331 127.077 122.820 -0.123 0.000 2.546 97 A HA 0.249 4.569 4.320 -0.001 0.000 0.243 97 A C 0.528 178.094 177.584 -0.030 0.000 1.063 97 A CA -0.103 51.888 52.037 -0.076 0.000 0.757 97 A CB -0.254 18.672 19.000 -0.123 0.000 0.991 97 A HN 0.873 nan 8.150 nan 0.000 0.503 98 K N 2.177 122.560 120.400 -0.028 0.000 2.230 98 K HA 0.358 4.677 4.320 -0.001 0.000 0.253 98 K C 0.381 176.911 176.600 -0.117 0.000 1.008 98 K CA -0.006 56.238 56.287 -0.071 0.000 0.910 98 K CB 0.389 32.846 32.500 -0.072 0.000 0.994 98 K HN 0.413 nan 8.250 nan 0.000 0.495 99 S N 0.042 115.561 115.700 -0.302 0.000 2.576 99 S HA 0.205 4.674 4.470 -0.001 0.000 0.276 99 S C 1.316 175.723 174.600 -0.321 0.000 1.339 99 S CA 0.066 58.040 58.200 -0.377 0.000 1.039 99 S CB 0.721 63.296 63.200 -1.041 0.000 0.902 99 S HN 0.707 nan 8.310 nan 0.000 0.516 100 K N 3.106 123.304 120.400 -0.337 0.000 2.442 100 K HA 0.093 4.412 4.320 -0.001 0.000 0.198 100 K C 0.692 176.878 176.600 -0.689 0.000 1.042 100 K CA 1.300 57.263 56.287 -0.539 0.000 0.958 100 K CB -0.742 31.322 32.500 -0.726 0.000 0.766 100 K HN 0.767 nan 8.250 nan 0.000 0.474 101 F N 0.303 120.065 119.950 -0.313 0.000 2.730 101 F HA 0.394 4.920 4.527 -0.001 0.000 0.295 101 F C 1.434 177.110 175.800 -0.207 0.000 1.143 101 F CA -0.212 57.609 58.000 -0.299 0.000 1.367 101 F CB 0.246 38.929 39.000 -0.528 0.000 0.970 101 F HN 0.252 nan 8.300 nan 0.000 0.514 102 G N 0.898 109.630 108.800 -0.113 0.000 2.248 102 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.263 102 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.263 102 G C -0.472 174.493 174.900 0.107 0.000 1.082 102 G CA 0.178 45.272 45.100 -0.009 0.000 0.863 102 G HN 0.612 nan 8.290 nan 0.000 0.495 103 Y N -2.867 117.435 120.300 0.004 0.000 2.624 103 Y HA 0.770 5.319 4.550 -0.001 0.000 0.334 103 Y C 0.369 176.273 175.900 0.007 0.000 1.155 103 Y CA -1.012 57.092 58.100 0.007 0.000 1.046 103 Y CB 0.563 39.034 38.460 0.017 0.000 1.316 103 Y HN 0.680 nan 8.280 nan 0.000 0.457 104 G N -0.107 108.801 108.800 0.181 0.000 3.108 104 G HA2 0.543 4.503 3.960 -0.001 0.000 0.268 104 G HA3 0.543 4.503 3.960 -0.001 0.000 0.268 104 G C 0.175 175.141 174.900 0.109 0.000 1.361 104 G CA -0.781 44.358 45.100 0.065 0.000 1.047 104 G HN 1.196 nan 8.290 nan 0.000 0.540 105 A N -0.455 122.368 122.820 0.005 0.000 1.969 105 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 105 A C 2.197 179.732 177.584 -0.082 0.000 1.169 105 A CA 1.589 53.601 52.037 -0.042 0.000 0.635 105 A CB -0.280 18.651 19.000 -0.116 0.000 0.810 105 A HN 0.464 nan 8.150 nan 0.000 0.445 106 K N 0.166 120.507 120.400 -0.098 0.000 2.155 106 K HA -0.092 4.227 4.320 -0.001 0.000 0.203 106 K C 1.063 177.630 176.600 -0.056 0.000 1.052 106 K CA 1.216 57.437 56.287 -0.109 0.000 0.948 106 K CB -0.392 32.037 32.500 -0.117 0.000 0.728 106 K HN 0.455 nan 8.250 nan 0.000 0.448 107 D N 1.186 121.584 120.400 -0.003 0.000 2.144 107 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 107 D C 2.119 178.401 176.300 -0.030 0.000 0.978 107 D CA 0.702 54.705 54.000 0.005 0.000 0.833 107 D CB -0.161 40.681 40.800 0.070 0.000 0.961 107 D HN -0.096 nan 8.370 nan 0.000 0.470 108 V N 1.418 121.332 119.914 -0.000 0.000 2.261 108 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 108 V C 2.503 178.555 176.094 -0.070 0.000 1.047 108 V CA 1.621 63.898 62.300 -0.038 0.000 1.015 108 V CB -0.363 31.475 31.823 0.025 0.000 0.642 108 V HN 0.128 nan 8.190 nan 0.000 0.446 109 R N 0.442 120.895 120.500 -0.078 0.000 2.120 109 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 109 R C 1.765 178.019 176.300 -0.076 0.000 1.123 109 R CA 1.385 57.429 56.100 -0.093 0.000 0.975 109 R CB -0.377 29.844 30.300 -0.131 0.000 0.866 109 R HN 0.532 nan 8.270 nan 0.000 0.446 110 N N 0.869 119.528 118.700 -0.068 0.000 2.461 110 N HA 0.043 4.783 4.740 -0.001 0.000 0.188 110 N C 0.280 175.757 175.510 -0.056 0.000 1.134 110 N CA 0.319 53.336 53.050 -0.056 0.000 0.878 110 N CB 0.273 38.731 38.487 -0.047 0.000 0.972 110 N HN 0.138 nan 8.380 nan 0.000 0.456 111 L N 0.711 121.893 121.223 -0.068 0.000 3.717 111 L HA -0.229 4.110 4.340 -0.001 0.000 0.414 111 L C 0.335 177.163 176.870 -0.070 0.000 1.228 111 L CA 0.022 54.818 54.840 -0.074 0.000 0.918 111 L CB -2.424 39.598 42.059 -0.062 0.000 1.865 111 L HN 0.160 nan 8.230 nan 0.000 0.922 112 S N -1.063 114.592 115.700 -0.075 0.000 2.579 112 S HA 0.296 4.766 4.470 -0.001 0.000 0.275 112 S C 1.495 176.048 174.600 -0.079 0.000 1.345 112 S CA -0.075 58.087 58.200 -0.063 0.000 1.031 112 S CB 1.714 64.884 63.200 -0.050 0.000 0.892 112 S HN 0.466 nan 8.310 nan 0.000 0.529 113 S N 2.131 117.800 115.700 -0.052 0.000 2.399 113 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 113 S C 1.685 176.252 174.600 -0.055 0.000 1.022 113 S CA 1.053 59.228 58.200 -0.042 0.000 0.983 113 S CB -0.555 62.632 63.200 -0.022 0.000 0.803 113 S HN 0.838 nan 8.310 nan 0.000 0.480 114 K N 1.525 121.885 120.400 -0.066 0.000 2.057 114 K HA 0.064 4.384 4.320 -0.001 0.000 0.206 114 K C 2.375 178.824 176.600 -0.252 0.000 1.050 114 K CA 0.990 57.235 56.287 -0.069 0.000 0.935 114 K CB -0.579 31.923 32.500 0.002 0.000 0.715 114 K HN 0.431 nan 8.250 nan 0.000 0.439 115 A N 0.727 123.269 122.820 -0.463 0.000 1.858 115 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 115 A C 2.231 179.535 177.584 -0.467 0.000 1.190 115 A CA 1.766 53.242 52.037 -0.934 0.000 0.617 115 A CB -0.761 17.851 19.000 -0.647 0.000 0.827 115 A HN 0.163 nan 8.150 nan 0.000 0.443 116 V N 0.896 120.668 119.914 -0.237 0.000 2.427 116 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 116 V C 2.318 178.420 176.094 0.014 0.000 1.051 116 V CA 2.067 64.292 62.300 -0.124 0.000 1.048 116 V CB -1.077 30.718 31.823 -0.046 0.000 0.666 116 V HN 0.530 nan 8.190 nan 0.000 0.456 117 N N -0.383 118.335 118.700 0.030 0.000 2.069 117 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 117 N C 1.880 177.440 175.510 0.084 0.000 1.031 117 N CA 1.813 54.913 53.050 0.084 0.000 0.852 117 N CB -0.604 37.910 38.487 0.045 0.000 1.018 117 N HN 0.653 nan 8.380 nan 0.000 0.423 118 H N 0.758 119.791 119.070 -0.062 0.000 2.293 118 H HA 0.001 4.556 4.556 -0.001 0.000 0.300 118 H C 2.141 177.454 175.328 -0.026 0.000 1.082 118 H CA 1.316 57.344 56.048 -0.034 0.000 1.308 118 H CB -0.128 29.666 29.762 0.054 0.000 1.375 118 H HN 0.104 nan 8.280 nan 0.000 0.495 119 I N 0.460 120.931 120.570 -0.166 0.000 2.145 119 I HA -0.360 3.810 4.170 -0.001 0.000 0.244 119 I C 2.427 178.439 176.117 -0.175 0.000 1.075 119 I CA 1.885 63.063 61.300 -0.204 0.000 1.332 119 I CB -0.515 37.350 38.000 -0.224 0.000 1.033 119 I HN 0.369 nan 8.210 nan 0.000 0.410 120 H N -0.210 118.817 119.070 -0.072 0.000 2.353 120 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 120 H C 2.550 177.882 175.328 0.007 0.000 1.090 120 H CA 1.884 57.924 56.048 -0.013 0.000 1.327 120 H CB -0.073 29.671 29.762 -0.030 0.000 1.383 120 H HN 0.404 nan 8.280 nan 0.000 0.508 121 S N 0.053 115.779 115.700 0.044 0.000 2.383 121 S HA -0.128 4.341 4.470 -0.001 0.000 0.227 121 S C 2.250 176.795 174.600 -0.093 0.000 1.026 121 S CA 1.213 59.398 58.200 -0.025 0.000 0.981 121 S CB -0.665 62.505 63.200 -0.050 0.000 0.818 121 S HN 0.167 nan 8.310 nan 0.000 0.472 122 V N 0.873 120.665 119.914 -0.204 0.000 2.307 122 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 122 V C 2.240 178.320 176.094 -0.023 0.000 1.045 122 V CA 1.811 64.003 62.300 -0.180 0.000 1.024 122 V CB -1.103 30.562 31.823 -0.263 0.000 0.651 122 V HN 0.706 nan 8.190 nan 0.000 0.449 123 W N 1.377 122.601 121.300 -0.127 0.000 2.333 123 W HA -0.269 4.390 4.660 -0.001 0.000 0.316 123 W C 2.571 179.062 176.519 -0.047 0.000 1.215 123 W CA 2.461 59.761 57.345 -0.074 0.000 1.278 123 W CB -0.190 29.235 29.460 -0.058 0.000 1.154 123 W HN 0.233 nan 8.180 nan 0.000 0.486 124 K N 0.492 120.955 120.400 0.105 0.000 2.063 124 K HA -0.284 4.036 4.320 -0.001 0.000 0.208 124 K C 1.760 178.305 176.600 -0.091 0.000 1.048 124 K CA 2.342 58.633 56.287 0.006 0.000 0.928 124 K CB -0.634 31.900 32.500 0.057 0.000 0.713 124 K HN 0.027 nan 8.250 nan 0.000 0.442 125 D N 0.140 120.489 120.400 -0.086 0.000 2.144 125 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 125 D C 1.938 178.149 176.300 -0.149 0.000 0.984 125 D CA 1.060 55.000 54.000 -0.100 0.000 0.834 125 D CB 0.061 40.808 40.800 -0.088 0.000 0.955 125 D HN 0.215 nan 8.370 nan 0.000 0.465 126 L N -0.144 120.947 121.223 -0.220 0.000 2.083 126 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 126 L C 2.422 179.104 176.870 -0.314 0.000 1.083 126 L CA 0.662 55.329 54.840 -0.288 0.000 0.752 126 L CB -0.332 41.482 42.059 -0.408 0.000 0.899 126 L HN 0.214 nan 8.230 nan 0.000 0.433 127 L N -0.888 120.114 121.223 -0.368 0.000 2.156 127 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 127 L C 2.308 179.081 176.870 -0.162 0.000 1.095 127 L CA 1.132 55.798 54.840 -0.289 0.000 0.770 127 L CB -0.408 41.480 42.059 -0.286 0.000 0.914 127 L HN 0.273 nan 8.230 nan 0.000 0.439 128 E N -0.897 119.224 120.200 -0.131 0.000 2.230 128 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 128 E C 0.235 176.790 176.600 -0.075 0.000 0.987 128 E CA 0.350 56.700 56.400 -0.083 0.000 0.841 128 E CB 0.359 30.021 29.700 -0.063 0.000 0.783 128 E HN 0.187 nan 8.360 nan 0.000 0.481 129 D N -0.074 120.272 120.400 -0.090 0.000 2.549 129 D HA 0.053 4.693 4.640 -0.001 0.000 0.251 129 D C -0.287 175.963 176.300 -0.085 0.000 1.153 129 D CA -0.282 53.675 54.000 -0.073 0.000 0.861 129 D CB 1.468 42.231 40.800 -0.061 0.000 1.207 129 D HN -0.053 nan 8.370 nan 0.000 0.543 130 T N 0.451 114.964 114.554 -0.069 0.000 3.215 130 T HA 0.243 4.593 4.350 -0.001 0.000 0.271 130 T C 1.119 175.790 174.700 -0.048 0.000 1.012 130 T CA 0.307 62.366 62.100 -0.068 0.000 0.899 130 T CB -0.227 68.604 68.868 -0.061 0.000 1.089 130 T HN 0.213 nan 8.240 nan 0.000 0.552 131 V N -3.318 116.572 119.914 -0.040 0.000 3.305 131 V HA 0.372 4.491 4.120 -0.001 0.000 0.247 131 V C 0.557 176.641 176.094 -0.016 0.000 1.426 131 V CA -0.086 62.199 62.300 -0.025 0.000 1.162 131 V CB -0.245 31.566 31.823 -0.020 0.000 0.961 131 V HN 0.277 nan 8.190 nan 0.000 0.449 132 T N 4.858 119.400 114.554 -0.019 0.000 2.769 132 T HA 0.351 4.700 4.350 -0.001 0.000 0.293 132 T C -2.488 172.212 174.700 0.000 0.000 0.931 132 T CA -0.295 61.802 62.100 -0.005 0.000 1.139 132 T CB 0.646 69.510 68.868 -0.006 0.000 0.881 132 T HN 0.371 nan 8.240 nan 0.000 0.532 133 P HA 0.140 nan 4.420 nan 0.000 0.264 133 P C -0.277 177.032 177.300 0.015 0.000 1.183 133 P CA -0.061 63.060 63.100 0.035 0.000 0.763 133 P CB 0.354 32.121 31.700 0.112 0.000 0.807 134 I N 2.575 123.137 120.570 -0.013 0.000 2.353 134 I HA 0.157 4.326 4.170 -0.001 0.000 0.293 134 I C 0.859 176.968 176.117 -0.012 0.000 0.992 134 I CA -0.529 60.765 61.300 -0.009 0.000 1.268 134 I CB 0.787 38.769 38.000 -0.029 0.000 1.387 134 I HN 0.274 nan 8.210 nan 0.000 0.478 135 D N 4.438 124.845 120.400 0.012 0.000 2.443 135 D HA 0.161 4.801 4.640 -0.001 0.000 0.239 135 D C -0.278 175.998 176.300 -0.040 0.000 1.136 135 D CA 0.362 54.357 54.000 -0.008 0.000 0.879 135 D CB 0.821 41.631 40.800 0.017 0.000 1.195 135 D HN 0.614 nan 8.370 nan 0.000 0.443 136 T N -0.827 113.673 114.554 -0.090 0.000 2.906 136 T HA 0.615 4.965 4.350 -0.001 0.000 0.295 136 T C -0.387 174.166 174.700 -0.244 0.000 1.075 136 T CA -0.932 61.073 62.100 -0.159 0.000 1.005 136 T CB 1.462 70.259 68.868 -0.118 0.000 1.136 136 T HN 0.180 nan 8.240 nan 0.000 0.498 137 T N 2.095 116.350 114.554 -0.498 0.000 2.795 137 T HA 0.557 4.906 4.350 -0.001 0.000 0.282 137 T C -0.298 174.175 174.700 -0.379 0.000 0.980 137 T CA -0.600 61.189 62.100 -0.518 0.000 1.012 137 T CB 0.723 69.070 68.868 -0.869 0.000 0.936 137 T HN 0.707 nan 8.240 nan 0.000 0.457 138 I N 4.436 124.925 120.570 -0.135 0.000 2.336 138 I HA 0.469 4.639 4.170 -0.001 0.000 0.292 138 I C -0.767 175.370 176.117 0.033 0.000 0.991 138 I CA -0.693 60.605 61.300 -0.004 0.000 1.227 138 I CB 0.534 38.586 38.000 0.088 0.000 1.366 138 I HN 0.402 nan 8.210 nan 0.000 0.466 139 M N 6.266 125.927 119.600 0.102 0.000 2.619 139 M HA 0.512 4.992 4.480 -0.001 0.000 0.297 139 M C -0.606 175.753 176.300 0.098 0.000 1.229 139 M CA -0.648 54.723 55.300 0.118 0.000 0.860 139 M CB 1.857 34.579 32.600 0.204 0.000 1.741 139 M HN 0.567 nan 8.290 nan 0.000 0.462 140 A N 1.912 124.773 122.820 0.070 0.000 2.274 140 A HA 0.517 4.837 4.320 -0.001 0.000 0.309 140 A C -0.194 177.429 177.584 0.065 0.000 1.226 140 A CA -0.581 51.490 52.037 0.058 0.000 0.853 140 A CB 0.360 19.380 19.000 0.033 0.000 1.146 140 A HN 0.749 nan 8.150 nan 0.000 0.518 141 K N 2.108 122.550 120.400 0.070 0.000 2.350 141 K HA 0.085 4.405 4.320 -0.001 0.000 0.279 141 K C -0.631 175.987 176.600 0.030 0.000 1.027 141 K CA 0.138 56.456 56.287 0.052 0.000 0.969 141 K CB 0.519 33.057 32.500 0.063 0.000 0.954 141 K HN 0.748 nan 8.250 nan 0.000 0.474 142 N N 3.134 121.825 118.700 -0.015 0.000 2.469 142 N HA 0.072 4.811 4.740 -0.001 0.000 0.239 142 N C -1.107 174.298 175.510 -0.176 0.000 1.053 142 N CA -0.210 52.796 53.050 -0.073 0.000 0.937 142 N CB 0.769 39.208 38.487 -0.081 0.000 1.163 142 N HN 0.394 nan 8.380 nan 0.000 0.509 143 E N 0.863 120.956 120.200 -0.179 0.000 2.288 143 E HA 0.428 4.778 4.350 -0.001 0.000 0.268 143 E C -0.882 175.332 176.600 -0.644 0.000 0.885 143 E CA -0.988 55.185 56.400 -0.379 0.000 0.767 143 E CB 2.477 32.028 29.700 -0.248 0.000 1.220 143 E HN 0.081 nan 8.360 nan 0.000 0.427 144 V N 3.107 122.465 119.914 -0.927 0.000 2.439 144 V HA 0.456 4.576 4.120 -0.001 0.000 0.282 144 V C -0.818 174.593 176.094 -1.138 0.000 1.039 144 V CA -0.181 61.587 62.300 -0.887 0.000 0.913 144 V CB 0.105 31.523 31.823 -0.676 0.000 0.983 144 V HN 0.505 nan 8.190 nan 0.000 0.460 145 F N 2.262 121.863 119.950 -0.581 0.000 2.664 145 F HA 0.566 5.092 4.527 -0.000 0.000 0.317 145 F C 0.075 175.718 175.800 -0.261 0.000 1.108 145 F CA -0.721 57.017 58.000 -0.435 0.000 0.957 145 F CB 1.318 40.027 39.000 -0.484 0.000 1.365 145 F HN 0.482 nan 8.300 nan 0.000 0.475 146 C N 2.669 122.085 119.300 0.194 0.000 2.365 146 C HA 0.750 5.210 4.460 -0.001 0.000 0.351 146 C C 0.067 175.279 174.990 0.369 0.000 1.240 146 C CA -0.748 58.415 59.018 0.242 0.000 2.062 146 C CB -0.019 27.810 27.740 0.150 0.000 2.387 146 C HN 0.697 nan 8.230 nan 0.000 0.537 147 V N 3.931 124.075 119.914 0.384 0.000 2.673 147 V HA 0.548 4.667 4.120 -0.001 0.000 0.303 147 V C -0.025 176.156 176.094 0.145 0.000 1.046 147 V CA 0.728 63.183 62.300 0.259 0.000 1.126 147 V CB 0.234 32.123 31.823 0.111 0.000 0.934 147 V HN 1.213 nan 8.190 nan 0.000 0.487 148 Q N 4.091 123.949 119.800 0.096 0.000 2.891 148 Q HA 0.531 4.870 4.340 -0.001 0.000 0.242 148 Q C -2.116 173.893 176.000 0.014 0.000 0.959 148 Q CA -1.030 54.802 55.803 0.049 0.000 0.707 148 Q CB 0.924 29.688 28.738 0.044 0.000 1.283 148 Q HN 0.814 nan 8.270 nan 0.000 0.480 149 P HA -0.042 nan 4.420 nan 0.000 0.219 149 P C 0.777 178.073 177.300 -0.007 0.000 1.146 149 P CA 1.908 65.002 63.100 -0.011 0.000 0.808 149 P CB 0.316 32.009 31.700 -0.012 0.000 0.779 154 R N 1.590 121.958 120.500 -0.221 0.000 2.346 154 R HA 0.471 4.811 4.340 -0.001 0.000 0.311 154 R C -0.573 175.656 176.300 -0.119 0.000 0.983 154 R CA -0.464 55.420 56.100 -0.360 0.000 0.880 154 R CB 1.611 31.589 30.300 -0.537 0.000 1.100 154 R HN 0.172 nan 8.270 nan 0.000 0.453 155 K N 3.623 124.029 120.400 0.010 0.000 2.270 155 K HA 0.222 4.541 4.320 -0.001 0.000 0.276 155 K C -2.167 174.449 176.600 0.027 0.000 1.023 155 K CA -1.541 54.720 56.287 -0.044 0.000 0.955 155 K CB 0.369 32.720 32.500 -0.249 0.000 0.975 155 K HN 0.261 nan 8.250 nan 0.000 0.471 156 P HA 0.056 nan 4.420 nan 0.000 0.276 156 P C -0.899 176.435 177.300 0.056 0.000 1.244 156 P CA -0.532 62.586 63.100 0.030 0.000 0.801 156 P CB 0.627 32.330 31.700 0.004 0.000 1.006 157 A N 2.752 125.618 122.820 0.077 0.000 2.561 157 A HA 0.032 4.352 4.320 -0.001 0.000 0.234 157 A C 0.611 178.240 177.584 0.074 0.000 1.055 157 A CA 0.199 52.291 52.037 0.092 0.000 0.756 157 A CB -0.339 18.704 19.000 0.072 0.000 0.986 157 A HN 0.440 nan 8.150 nan 0.000 0.505 158 R N 0.437 120.998 120.500 0.100 0.000 2.637 158 R HA 0.500 4.840 4.340 -0.001 0.000 0.269 158 R C -0.689 175.667 176.300 0.093 0.000 1.089 158 R CA -0.382 55.779 56.100 0.101 0.000 1.177 158 R CB 0.375 30.751 30.300 0.127 0.000 1.091 158 R HN 0.663 nan 8.270 nan 0.000 0.540 159 L N 1.687 122.972 121.223 0.104 0.000 2.325 159 L HA 0.501 4.840 4.340 -0.001 0.000 0.278 159 L C -0.464 176.494 176.870 0.147 0.000 1.023 159 L CA -0.911 53.994 54.840 0.109 0.000 0.811 159 L CB 1.546 43.659 42.059 0.091 0.000 1.249 159 L HN 0.433 nan 8.230 nan 0.000 0.431 160 I N 2.786 123.457 120.570 0.168 0.000 2.406 160 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 160 I C -0.936 175.340 176.117 0.265 0.000 0.999 160 I CA -0.306 61.129 61.300 0.226 0.000 1.124 160 I CB 1.780 39.919 38.000 0.232 0.000 1.289 160 I HN 0.186 nan 8.210 nan 0.000 0.441 161 V N 8.979 129.048 119.914 0.259 0.000 2.407 161 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 161 V C -0.762 175.480 176.094 0.247 0.000 1.018 161 V CA -0.496 61.907 62.300 0.172 0.000 0.842 161 V CB 1.008 32.921 31.823 0.149 0.000 0.996 161 V HN 0.583 nan 8.190 nan 0.000 0.426 162 F N 5.292 125.288 119.950 0.077 0.000 2.601 162 F HA 0.944 5.471 4.527 -0.001 0.000 0.309 162 F C -3.012 172.829 175.800 0.069 0.000 1.089 162 F CA -2.662 55.383 58.000 0.076 0.000 0.940 162 F CB 1.815 40.855 39.000 0.066 0.000 1.273 162 F HN 0.296 nan 8.300 nan 0.000 0.450 163 P HA 0.175 nan 4.420 nan 0.000 0.282 163 P C -1.075 176.373 177.300 0.246 0.000 1.287 163 P CA -0.135 63.044 63.100 0.132 0.000 0.792 163 P CB 1.101 32.882 31.700 0.134 0.000 1.163 164 D N -1.002 119.518 120.400 0.200 0.000 2.382 164 D HA -0.017 4.622 4.640 -0.001 0.000 0.240 164 D C 1.340 177.790 176.300 0.249 0.000 1.146 164 D CA -0.360 53.788 54.000 0.246 0.000 0.897 164 D CB 0.283 41.273 40.800 0.316 0.000 1.197 164 D HN 0.076 nan 8.370 nan 0.000 0.432 165 L N 3.406 124.757 121.223 0.213 0.000 2.043 165 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 165 L C 2.027 179.045 176.870 0.246 0.000 1.075 165 L CA 2.591 57.542 54.840 0.184 0.000 0.752 165 L CB -1.197 40.928 42.059 0.110 0.000 0.891 165 L HN 0.669 nan 8.230 nan 0.000 0.432 166 G N -1.227 107.788 108.800 0.359 0.000 2.440 166 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 166 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 166 G C 1.564 176.555 174.900 0.152 0.000 1.154 166 G CA 1.111 46.405 45.100 0.323 0.000 0.767 166 G HN 0.365 nan 8.290 nan 0.000 0.552 167 V N 0.832 120.840 119.914 0.157 0.000 2.295 167 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 167 V C 2.949 179.120 176.094 0.130 0.000 1.049 167 V CA 2.047 64.416 62.300 0.115 0.000 1.024 167 V CB -0.485 31.402 31.823 0.106 0.000 0.648 167 V HN 0.343 nan 8.190 nan 0.000 0.447 168 R N -0.328 120.260 120.500 0.148 0.000 2.105 168 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 168 R C 2.193 178.554 176.300 0.101 0.000 1.135 168 R CA 1.602 57.782 56.100 0.134 0.000 0.967 168 R CB -0.692 29.683 30.300 0.123 0.000 0.861 168 R HN 0.437 nan 8.270 nan 0.000 0.442 169 V N 0.381 120.346 119.914 0.085 0.000 2.358 169 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 169 V C 2.519 178.638 176.094 0.043 0.000 1.047 169 V CA 1.507 63.827 62.300 0.033 0.000 1.035 169 V CB -0.457 31.372 31.823 0.009 0.000 0.658 169 V HN 0.443 nan 8.190 nan 0.000 0.452 170 C N -0.042 119.324 119.300 0.109 0.000 2.425 170 C HA -0.145 4.315 4.460 -0.001 0.000 0.277 170 C C 2.667 177.826 174.990 0.283 0.000 1.280 170 C CA 0.876 60.042 59.018 0.248 0.000 1.744 170 C CB -1.014 26.917 27.740 0.318 0.000 1.989 170 C HN 0.617 nan 8.230 nan 0.000 0.491 171 E N 0.857 121.175 120.200 0.196 0.000 2.085 171 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 171 E C 2.156 178.869 176.600 0.189 0.000 0.994 171 E CA 1.189 57.713 56.400 0.207 0.000 0.801 171 E CB -0.167 29.663 29.700 0.216 0.000 0.743 171 E HN 0.648 nan 8.360 nan 0.000 0.453 172 K N 0.322 120.804 120.400 0.135 0.000 2.057 172 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 172 K C 2.240 178.898 176.600 0.096 0.000 1.049 172 K CA 1.356 57.710 56.287 0.111 0.000 0.931 172 K CB -0.131 32.363 32.500 -0.010 0.000 0.714 172 K HN 0.134 nan 8.250 nan 0.000 0.440 173 M N 0.326 119.943 119.600 0.028 0.000 2.080 173 M HA -0.181 4.299 4.480 -0.001 0.000 0.260 173 M C 2.490 178.833 176.300 0.072 0.000 1.068 173 M CA 1.791 57.043 55.300 -0.079 0.000 1.109 173 M CB -0.441 31.919 32.600 -0.401 0.000 1.342 173 M HN 0.232 nan 8.290 nan 0.000 0.405 174 A N -0.544 122.441 122.820 0.274 0.000 1.929 174 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 174 A C 1.885 179.560 177.584 0.153 0.000 1.176 174 A CA 1.260 53.484 52.037 0.312 0.000 0.628 174 A CB -0.186 19.016 19.000 0.338 0.000 0.816 174 A HN 0.516 nan 8.150 nan 0.000 0.444 175 L N -3.599 117.701 121.223 0.128 0.000 3.128 175 L HA 0.174 4.514 4.340 -0.001 0.000 0.277 175 L C 1.842 178.744 176.870 0.052 0.000 1.171 175 L CA 0.047 54.907 54.840 0.033 0.000 1.008 175 L CB 0.065 42.114 42.059 -0.017 0.000 1.442 175 L HN 0.432 nan 8.230 nan 0.000 0.584 176 Y N 1.636 121.951 120.300 0.024 0.000 2.114 176 Y HA -0.365 4.184 4.550 -0.001 0.000 0.282 176 Y C 2.173 178.109 175.900 0.060 0.000 1.165 176 Y CA 2.450 60.583 58.100 0.054 0.000 1.148 176 Y CB 0.049 38.529 38.460 0.034 0.000 0.972 176 Y HN 0.237 nan 8.280 nan 0.000 0.504 177 D N -0.823 119.592 120.400 0.026 0.000 2.117 177 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 177 D C 2.232 178.467 176.300 -0.108 0.000 0.982 177 D CA 1.423 55.390 54.000 -0.056 0.000 0.828 177 D CB -0.240 40.585 40.800 0.042 0.000 0.967 177 D HN 0.257 nan 8.370 nan 0.000 0.464 178 V N 0.537 120.398 119.914 -0.089 0.000 2.255 178 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 178 V C 2.721 178.717 176.094 -0.163 0.000 1.051 178 V CA 1.948 64.177 62.300 -0.118 0.000 1.018 178 V CB -0.772 30.956 31.823 -0.159 0.000 0.641 178 V HN 0.350 nan 8.190 nan 0.000 0.445 179 V N -2.429 117.368 119.914 -0.194 0.000 2.759 179 V HA -0.114 4.005 4.120 -0.001 0.000 0.256 179 V C 2.108 178.061 176.094 -0.234 0.000 1.080 179 V CA 2.157 64.338 62.300 -0.198 0.000 1.101 179 V CB -0.472 31.255 31.823 -0.161 0.000 0.698 179 V HN 0.464 nan 8.190 nan 0.000 0.477 180 S N 1.029 116.577 115.700 -0.252 0.000 2.436 180 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 180 S C 1.904 176.413 174.600 -0.152 0.000 1.014 180 S CA 1.605 59.675 58.200 -0.217 0.000 0.950 180 S CB -0.120 62.884 63.200 -0.326 0.000 0.784 180 S HN 0.963 nan 8.310 nan 0.000 0.504 181 T N -1.060 113.398 114.554 -0.160 0.000 2.987 181 T HA 0.298 4.648 4.350 -0.001 0.000 0.248 181 T C 1.642 176.238 174.700 -0.174 0.000 0.997 181 T CA -0.180 61.840 62.100 -0.132 0.000 1.013 181 T CB -0.488 68.328 68.868 -0.086 0.000 1.077 181 T HN 0.237 nan 8.240 nan 0.000 0.483 182 L N 1.911 123.027 121.223 -0.179 0.000 2.017 182 L HA 0.128 4.467 4.340 -0.001 0.000 0.208 182 L C -0.896 175.803 176.870 -0.285 0.000 1.073 182 L CA 1.301 56.040 54.840 -0.168 0.000 0.745 182 L CB -0.873 41.138 42.059 -0.080 0.000 0.894 182 L HN 0.136 nan 8.230 nan 0.000 0.432 183 P HA -0.218 nan 4.420 nan 0.000 0.216 183 P C 1.377 178.208 177.300 -0.782 0.000 1.150 183 P CA 1.233 63.885 63.100 -0.747 0.000 0.837 183 P CB -0.173 30.737 31.700 -1.316 0.000 0.786 184 Q N 0.056 119.450 119.800 -0.676 0.000 2.119 184 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 184 Q C 1.935 177.803 176.000 -0.220 0.000 0.972 184 Q CA 1.450 57.061 55.803 -0.320 0.000 0.847 184 Q CB -0.682 27.976 28.738 -0.134 0.000 0.903 184 Q HN 0.084 nan 8.270 nan 0.000 0.433 185 V N 0.062 119.852 119.914 -0.207 0.000 2.307 185 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 185 V C 2.563 178.566 176.094 -0.152 0.000 1.045 185 V CA 1.496 63.711 62.300 -0.141 0.000 1.024 185 V CB -0.652 31.105 31.823 -0.110 0.000 0.651 185 V HN 0.118 nan 8.190 nan 0.000 0.449 186 V N -0.565 119.228 119.914 -0.203 0.000 2.358 186 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 186 V C 2.085 178.007 176.094 -0.287 0.000 1.047 186 V CA 2.330 64.504 62.300 -0.209 0.000 1.035 186 V CB -0.462 31.228 31.823 -0.221 0.000 0.658 186 V HN 0.491 nan 8.190 nan 0.000 0.452 187 M N -1.552 117.811 119.600 -0.394 0.000 2.367 187 M HA 0.384 4.863 4.480 -0.001 0.000 0.256 187 M C 1.410 177.583 176.300 -0.212 0.000 1.091 187 M CA 0.748 55.734 55.300 -0.524 0.000 1.049 187 M CB 0.618 32.754 32.600 -0.775 0.000 1.406 187 M HN 0.435 nan 8.290 nan 0.000 0.498 188 G N 1.573 110.283 108.800 -0.150 0.000 2.611 188 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.301 188 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.301 188 G C 0.806 175.659 174.900 -0.079 0.000 1.233 188 G CA 0.732 45.787 45.100 -0.074 0.000 0.993 188 G HN 0.529 nan 8.290 nan 0.000 0.553 189 S N -0.488 115.189 115.700 -0.038 0.000 2.547 189 S HA 0.119 4.588 4.470 -0.001 0.000 0.235 189 S C 2.131 176.563 174.600 -0.280 0.000 0.980 189 S CA 1.815 59.947 58.200 -0.113 0.000 0.941 189 S CB 0.004 63.223 63.200 0.032 0.000 0.763 189 S HN 0.989 nan 8.310 nan 0.000 0.532 190 S N 0.287 115.936 115.700 -0.086 0.000 2.489 190 S HA 0.116 4.585 4.470 -0.001 0.000 0.228 190 S C 0.215 174.780 174.600 -0.058 0.000 0.995 190 S CA -0.107 58.087 58.200 -0.010 0.000 0.934 190 S CB -0.392 62.926 63.200 0.198 0.000 0.771 190 S HN 0.696 nan 8.310 nan 0.000 0.522 191 Y N 3.103 123.231 120.300 -0.287 0.000 2.584 191 Y HA 0.447 4.996 4.550 -0.001 0.000 0.351 191 Y C 1.266 176.913 175.900 -0.421 0.000 1.030 191 Y CA -1.473 56.432 58.100 -0.326 0.000 1.332 191 Y CB -0.037 38.236 38.460 -0.312 0.000 1.148 191 Y HN 0.062 nan 8.280 nan 0.000 0.528 192 G N 4.429 112.800 108.800 -0.716 0.000 2.422 192 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 192 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 192 G C 1.080 175.438 174.900 -0.904 0.000 1.140 192 G CA 0.285 44.974 45.100 -0.686 0.000 0.775 192 G HN 0.636 nan 8.290 nan 0.000 0.545 193 F N 1.420 120.638 119.950 -1.220 0.000 2.604 193 F HA 0.033 4.560 4.527 -0.001 0.000 0.298 193 F C 2.844 178.333 175.800 -0.519 0.000 1.131 193 F CA 0.851 58.210 58.000 -1.068 0.000 1.457 193 F CB -0.182 38.180 39.000 -1.064 0.000 1.095 193 F HN 0.368 nan 8.300 nan 0.000 0.574 194 Q N -0.658 118.831 119.800 -0.517 0.000 2.436 194 Q HA -0.121 4.219 4.340 -0.001 0.000 0.209 194 Q C -0.567 175.317 176.000 -0.193 0.000 0.965 194 Q CA 0.909 56.544 55.803 -0.280 0.000 0.910 194 Q CB -0.379 28.112 28.738 -0.412 0.000 0.980 194 Q HN 0.283 nan 8.270 nan 0.000 0.491 195 Y N 1.626 121.951 120.300 0.040 0.000 2.387 195 Y HA 0.319 4.869 4.550 -0.001 0.000 0.336 195 Y C 0.565 176.404 175.900 -0.103 0.000 1.067 195 Y CA -1.536 56.547 58.100 -0.029 0.000 1.114 195 Y CB 1.540 39.933 38.460 -0.112 0.000 1.208 195 Y HN 0.103 nan 8.280 nan 0.000 0.458 196 S N 2.362 117.881 115.700 -0.301 0.000 2.624 196 S HA 0.241 4.711 4.470 -0.001 0.000 0.263 196 S C -2.020 172.294 174.600 -0.476 0.000 1.287 196 S CA -1.038 56.508 58.200 -1.090 0.000 0.990 196 S CB 1.179 63.757 63.200 -1.036 0.000 0.950 196 S HN 0.422 nan 8.310 nan 0.000 0.561 197 P HA -0.002 nan 4.420 nan 0.000 0.216 197 P C 1.695 178.926 177.300 -0.115 0.000 1.150 197 P CA 1.690 64.683 63.100 -0.178 0.000 0.843 197 P CB -0.523 31.106 31.700 -0.118 0.000 0.787 198 G N -0.301 108.405 108.800 -0.155 0.000 2.418 198 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 198 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 198 G C 1.524 176.361 174.900 -0.104 0.000 1.158 198 G CA 0.574 45.623 45.100 -0.085 0.000 0.771 198 G HN 0.309 nan 8.290 nan 0.000 0.545 199 Q N -0.528 119.189 119.800 -0.138 0.000 2.167 199 Q HA 0.042 4.382 4.340 -0.001 0.000 0.202 199 Q C 2.597 178.401 176.000 -0.327 0.000 0.970 199 Q CA 0.687 56.405 55.803 -0.141 0.000 0.855 199 Q CB -0.116 28.630 28.738 0.014 0.000 0.911 199 Q HN 0.413 nan 8.270 nan 0.000 0.438 200 R N 0.391 120.738 120.500 -0.255 0.000 2.083 200 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 200 R C 2.120 178.317 176.300 -0.171 0.000 1.137 200 R CA 1.430 57.372 56.100 -0.264 0.000 0.951 200 R CB -0.211 30.044 30.300 -0.074 0.000 0.851 200 R HN 0.114 nan 8.270 nan 0.000 0.434 201 V N 1.141 120.982 119.914 -0.122 0.000 2.287 201 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 201 V C 2.324 178.332 176.094 -0.144 0.000 1.053 201 V CA 2.291 64.523 62.300 -0.114 0.000 1.027 201 V CB -0.627 31.167 31.823 -0.049 0.000 0.646 201 V HN 0.490 nan 8.190 nan 0.000 0.447 202 E N -0.456 119.674 120.200 -0.118 0.000 2.070 202 E HA -0.294 4.056 4.350 -0.001 0.000 0.197 202 E C 2.075 178.603 176.600 -0.121 0.000 1.004 202 E CA 1.919 58.257 56.400 -0.104 0.000 0.805 202 E CB -0.250 29.409 29.700 -0.070 0.000 0.744 202 E HN 0.544 nan 8.360 nan 0.000 0.451 203 F N 0.991 120.749 119.950 -0.320 0.000 2.102 203 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 203 F C 1.889 177.567 175.800 -0.204 0.000 1.105 203 F CA 1.459 59.269 58.000 -0.316 0.000 1.239 203 F CB -0.330 38.325 39.000 -0.576 0.000 0.991 203 F HN 0.013 nan 8.300 nan 0.000 0.474 204 L N -0.765 120.289 121.223 -0.282 0.000 2.046 204 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 204 L C 2.360 179.059 176.870 -0.285 0.000 1.077 204 L CA 1.026 55.679 54.840 -0.311 0.000 0.747 204 L CB -0.772 41.175 42.059 -0.187 0.000 0.896 204 L HN 0.021 nan 8.230 nan 0.000 0.432 205 V N -0.120 119.614 119.914 -0.299 0.000 2.307 205 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 205 V C 2.202 178.183 176.094 -0.187 0.000 1.045 205 V CA 1.746 63.858 62.300 -0.314 0.000 1.024 205 V CB -0.674 30.835 31.823 -0.523 0.000 0.651 205 V HN 0.458 nan 8.190 nan 0.000 0.449 206 N N 0.299 118.880 118.700 -0.200 0.000 2.069 206 N HA -0.158 4.582 4.740 -0.001 0.000 0.191 206 N C 1.913 177.307 175.510 -0.193 0.000 1.031 206 N CA 2.078 55.032 53.050 -0.160 0.000 0.852 206 N CB -0.810 37.595 38.487 -0.136 0.000 1.018 206 N HN 0.446 nan 8.380 nan 0.000 0.423 207 T N 0.355 114.703 114.554 -0.343 0.000 2.746 207 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 207 T C 1.492 176.103 174.700 -0.149 0.000 1.039 207 T CA 0.745 62.636 62.100 -0.347 0.000 1.142 207 T CB -0.255 68.230 68.868 -0.638 0.000 0.866 207 T HN 0.429 nan 8.240 nan 0.000 0.444 208 W N 2.243 123.372 121.300 -0.285 0.000 2.358 208 W HA -0.069 4.590 4.660 -0.001 0.000 0.303 208 W C 1.777 178.205 176.519 -0.151 0.000 1.208 208 W CA 1.083 58.306 57.345 -0.205 0.000 1.274 208 W CB -0.122 29.211 29.460 -0.212 0.000 1.138 208 W HN 0.247 nan 8.180 nan 0.000 0.515 209 K N 0.216 120.629 120.400 0.022 0.000 2.365 209 K HA -0.104 4.215 4.320 -0.001 0.000 0.199 209 K C 1.888 178.434 176.600 -0.091 0.000 1.045 209 K CA 1.464 57.732 56.287 -0.032 0.000 0.962 209 K CB -0.268 32.229 32.500 -0.005 0.000 0.759 209 K HN 0.057 nan 8.250 nan 0.000 0.469 210 S N 0.472 116.103 115.700 -0.115 0.000 2.593 210 S HA 0.065 4.535 4.470 -0.001 0.000 0.217 210 S C 0.323 174.845 174.600 -0.131 0.000 0.966 210 S CA -0.071 58.065 58.200 -0.107 0.000 0.914 210 S CB 0.085 63.226 63.200 -0.098 0.000 0.776 210 S HN -0.043 nan 8.310 nan 0.000 0.523 211 K N 1.684 121.967 120.400 -0.195 0.000 2.182 211 K HA 0.427 4.747 4.320 -0.001 0.000 0.262 211 K C 0.335 176.818 176.600 -0.196 0.000 0.957 211 K CA -0.588 55.571 56.287 -0.213 0.000 0.842 211 K CB 1.479 33.789 32.500 -0.316 0.000 1.099 211 K HN 0.053 nan 8.250 nan 0.000 0.438 212 K N 1.031 121.347 120.400 -0.140 0.000 2.026 212 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 212 K C 0.144 176.669 176.600 -0.125 0.000 1.048 212 K CA 1.157 57.379 56.287 -0.109 0.000 0.929 212 K CB 0.139 32.595 32.500 -0.074 0.000 0.713 212 K HN 0.453 nan 8.250 nan 0.000 0.439 213 N N 1.430 120.045 118.700 -0.142 0.000 2.804 213 N HA 0.207 4.947 4.740 -0.001 0.000 0.251 213 N C -2.833 172.546 175.510 -0.219 0.000 1.250 213 N CA -1.145 51.824 53.050 -0.135 0.000 0.820 213 N CB 1.474 39.923 38.487 -0.063 0.000 1.156 213 N HN 0.043 nan 8.380 nan 0.000 0.512 214 P HA 0.054 nan 4.420 nan 0.000 0.266 214 P C -0.157 176.791 177.300 -0.586 0.000 1.195 214 P CA -0.057 62.545 63.100 -0.831 0.000 0.768 214 P CB 1.066 31.583 31.700 -1.971 0.000 0.838 215 M N 2.206 121.536 119.600 -0.450 0.000 2.386 215 M HA 0.620 5.099 4.480 -0.001 0.000 0.293 215 M C -1.195 175.050 176.300 -0.091 0.000 1.120 215 M CA -0.316 54.831 55.300 -0.255 0.000 0.909 215 M CB 2.491 34.996 32.600 -0.157 0.000 1.661 215 M HN 0.536 nan 8.290 nan 0.000 0.452 216 G N 3.801 112.660 108.800 0.098 0.000 2.574 216 G HA2 0.847 4.806 3.960 -0.001 0.000 0.299 216 G HA3 0.847 4.806 3.960 -0.001 0.000 0.299 216 G C -1.949 173.031 174.900 0.133 0.000 1.298 216 G CA -0.610 44.578 45.100 0.146 0.000 0.952 216 G HN 0.801 nan 8.290 nan 0.000 0.477 217 F N -0.307 119.606 119.950 -0.062 0.000 2.641 217 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 217 F C -0.190 175.589 175.800 -0.035 0.000 1.105 217 F CA -1.479 56.479 58.000 -0.070 0.000 0.964 217 F CB 1.324 40.262 39.000 -0.103 0.000 1.294 217 F HN 0.601 nan 8.300 nan 0.000 0.442 218 S N 1.425 117.194 115.700 0.115 0.000 2.585 218 S HA 0.569 5.039 4.470 -0.001 0.000 0.277 218 S C -1.415 173.367 174.600 0.304 0.000 1.241 218 S CA -0.560 57.697 58.200 0.094 0.000 1.041 218 S CB 1.474 64.707 63.200 0.056 0.000 0.987 218 S HN 0.824 nan 8.310 nan 0.000 0.512 219 Y N 1.313 121.718 120.300 0.174 0.000 2.328 219 Y HA 0.427 4.977 4.550 -0.001 0.000 0.333 219 Y C -0.845 175.176 175.900 0.201 0.000 0.958 219 Y CA -0.854 57.412 58.100 0.277 0.000 1.167 219 Y CB 1.303 40.030 38.460 0.444 0.000 1.151 219 Y HN 0.836 nan 8.280 nan 0.000 0.470 220 D N 4.382 124.629 120.400 -0.254 0.000 2.396 220 D HA 0.214 4.854 4.640 -0.001 0.000 0.225 220 D C -0.727 175.427 176.300 -0.244 0.000 1.121 220 D CA -0.058 53.854 54.000 -0.146 0.000 0.853 220 D CB 0.921 41.664 40.800 -0.095 0.000 1.043 220 D HN 0.483 nan 8.370 nan 0.000 0.500 221 T N 4.014 118.620 114.554 0.087 0.000 2.832 221 T HA 0.155 4.504 4.350 -0.001 0.000 0.296 221 T C 0.481 175.285 174.700 0.173 0.000 0.968 221 T CA -0.487 61.756 62.100 0.239 0.000 1.107 221 T CB 0.796 70.029 68.868 0.609 0.000 0.916 221 T HN 0.242 nan 8.240 nan 0.000 0.517 222 R N 1.875 122.435 120.500 0.101 0.000 2.370 222 R HA 0.129 4.469 4.340 -0.001 0.000 0.309 222 R C -0.097 176.303 176.300 0.167 0.000 1.059 222 R CA -0.089 56.056 56.100 0.075 0.000 0.981 222 R CB -0.427 29.856 30.300 -0.029 0.000 0.972 222 R HN 0.992 nan 8.270 nan 0.000 0.437 223 C N 5.263 124.695 119.300 0.219 0.000 3.896 223 C HA -0.170 4.289 4.460 -0.001 0.000 0.300 223 C C 1.498 176.705 174.990 0.360 0.000 1.322 223 C CA 0.146 59.350 59.018 0.310 0.000 2.130 223 C CB -2.966 25.027 27.740 0.422 0.000 1.363 223 C HN 1.001 nan 8.230 nan 0.000 0.642 224 F N 1.893 121.966 119.950 0.206 0.000 2.087 224 F HA -0.204 4.323 4.527 -0.001 0.000 0.299 224 F C 1.933 177.847 175.800 0.190 0.000 1.100 224 F CA 2.489 60.609 58.000 0.201 0.000 1.226 224 F CB -0.049 39.057 39.000 0.177 0.000 0.983 224 F HN 0.437 nan 8.300 nan 0.000 0.479 225 D N -0.350 120.296 120.400 0.410 0.000 2.133 225 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 225 D C 2.420 178.794 176.300 0.123 0.000 0.997 225 D CA 1.811 55.975 54.000 0.272 0.000 0.840 225 D CB -0.520 40.442 40.800 0.270 0.000 0.947 225 D HN 0.256 nan 8.370 nan 0.000 0.452 226 S N -0.742 115.053 115.700 0.158 0.000 2.453 226 S HA -0.103 4.367 4.470 -0.001 0.000 0.231 226 S C 1.998 176.563 174.600 -0.058 0.000 1.005 226 S CA 1.321 59.530 58.200 0.015 0.000 0.949 226 S CB -0.264 62.975 63.200 0.065 0.000 0.774 226 S HN 0.533 nan 8.310 nan 0.000 0.510 227 T N -0.446 114.151 114.554 0.072 0.000 3.067 227 T HA 0.130 4.479 4.350 -0.001 0.000 0.261 227 T C 0.611 175.237 174.700 -0.125 0.000 1.110 227 T CA 0.009 62.129 62.100 0.033 0.000 1.113 227 T CB -0.420 68.430 68.868 -0.031 0.000 0.917 227 T HN 0.050 nan 8.240 nan 0.000 0.499 228 V N 4.053 123.864 119.914 -0.171 0.000 2.479 228 V HA 0.325 4.445 4.120 -0.001 0.000 0.281 228 V C 1.117 177.160 176.094 -0.085 0.000 1.031 228 V CA -0.224 61.998 62.300 -0.131 0.000 1.038 228 V CB 0.086 31.872 31.823 -0.062 0.000 0.981 228 V HN 0.722 nan 8.190 nan 0.000 0.478 229 T N 0.754 115.268 114.554 -0.066 0.000 2.897 229 T HA 0.323 4.673 4.350 -0.001 0.000 0.278 229 T C 1.068 175.752 174.700 -0.027 0.000 0.981 229 T CA -0.251 61.817 62.100 -0.054 0.000 0.973 229 T CB 1.513 70.343 68.868 -0.064 0.000 1.092 229 T HN 0.687 nan 8.240 nan 0.000 0.543 230 E N 0.607 120.800 120.200 -0.011 0.000 2.097 230 E HA -0.316 4.034 4.350 -0.001 0.000 0.196 230 E C 1.926 178.532 176.600 0.010 0.000 1.000 230 E CA 1.903 58.310 56.400 0.011 0.000 0.804 230 E CB -0.279 29.438 29.700 0.028 0.000 0.740 230 E HN 0.777 nan 8.360 nan 0.000 0.454 231 N N 0.520 119.217 118.700 -0.005 0.000 2.069 231 N HA -0.209 4.531 4.740 -0.001 0.000 0.191 231 N C 1.505 177.022 175.510 0.013 0.000 1.031 231 N CA 2.143 55.191 53.050 -0.003 0.000 0.852 231 N CB -0.157 38.310 38.487 -0.032 0.000 1.018 231 N HN 0.148 nan 8.380 nan 0.000 0.423 232 D N 0.080 120.484 120.400 0.007 0.000 2.116 232 D HA -0.151 4.488 4.640 -0.001 0.000 0.193 232 D C 1.959 178.265 176.300 0.011 0.000 0.998 232 D CA 1.183 55.197 54.000 0.024 0.000 0.836 232 D CB -0.320 40.485 40.800 0.009 0.000 0.951 232 D HN 0.473 nan 8.370 nan 0.000 0.449 233 I N 0.448 121.027 120.570 0.015 0.000 2.394 233 I HA -0.167 4.002 4.170 -0.001 0.000 0.251 233 I C 2.401 178.530 176.117 0.020 0.000 1.136 233 I CA 0.836 62.153 61.300 0.028 0.000 1.425 233 I CB -0.066 37.974 38.000 0.067 0.000 1.079 233 I HN -0.105 nan 8.210 nan 0.000 0.425 234 R N 0.015 120.525 120.500 0.017 0.000 2.115 234 R HA -0.035 4.305 4.340 -0.001 0.000 0.226 234 R C 2.290 178.573 176.300 -0.029 0.000 1.100 234 R CA 0.831 56.936 56.100 0.008 0.000 0.980 234 R CB -0.323 29.986 30.300 0.016 0.000 0.875 234 R HN 0.204 nan 8.270 nan 0.000 0.445 235 V N 1.525 121.421 119.914 -0.030 0.000 2.427 235 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 235 V C 1.910 177.909 176.094 -0.160 0.000 1.051 235 V CA 1.777 64.041 62.300 -0.059 0.000 1.048 235 V CB -0.380 31.441 31.823 -0.003 0.000 0.666 235 V HN 0.325 nan 8.190 nan 0.000 0.456 236 E N -0.271 119.804 120.200 -0.208 0.000 2.058 236 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 236 E C 2.375 178.484 176.600 -0.819 0.000 0.997 236 E CA 1.372 57.485 56.400 -0.478 0.000 0.801 236 E CB -0.196 29.278 29.700 -0.376 0.000 0.746 236 E HN 0.539 nan 8.360 nan 0.000 0.450 237 E N 0.672 120.638 120.200 -0.390 0.000 2.085 237 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 237 E C 2.186 178.724 176.600 -0.102 0.000 0.994 237 E CA 1.635 57.954 56.400 -0.135 0.000 0.801 237 E CB -0.032 29.715 29.700 0.079 0.000 0.743 237 E HN 0.248 nan 8.360 nan 0.000 0.453 238 S N 0.237 115.872 115.700 -0.109 0.000 2.402 238 S HA -0.124 4.346 4.470 -0.001 0.000 0.229 238 S C 2.211 176.762 174.600 -0.082 0.000 1.021 238 S CA 1.004 59.167 58.200 -0.062 0.000 0.974 238 S CB -0.600 62.570 63.200 -0.051 0.000 0.800 238 S HN 0.275 nan 8.310 nan 0.000 0.484 239 I N 0.393 120.858 120.570 -0.175 0.000 2.179 239 I HA -0.175 3.995 4.170 -0.001 0.000 0.242 239 I C 2.389 178.480 176.117 -0.044 0.000 1.088 239 I CA 1.516 62.724 61.300 -0.152 0.000 1.357 239 I CB -0.619 37.249 38.000 -0.220 0.000 1.051 239 I HN 0.215 nan 8.210 nan 0.000 0.409 240 Y N 1.035 121.328 120.300 -0.012 0.000 2.151 240 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 240 Y C 2.656 178.558 175.900 0.002 0.000 1.166 240 Y CA 0.841 58.938 58.100 -0.005 0.000 1.163 240 Y CB -1.059 37.413 38.460 0.019 0.000 0.974 240 Y HN 0.276 nan 8.280 nan 0.000 0.511 241 Q N -1.335 118.555 119.800 0.150 0.000 2.369 241 Q HA -0.093 4.247 4.340 -0.001 0.000 0.206 241 Q C 2.318 178.349 176.000 0.052 0.000 0.963 241 Q CA 0.893 56.749 55.803 0.089 0.000 0.894 241 Q CB -0.781 27.996 28.738 0.064 0.000 0.965 241 Q HN 0.526 nan 8.270 nan 0.000 0.475 242 C N 0.369 119.692 119.300 0.037 0.000 2.419 242 C HA -0.055 4.404 4.460 -0.001 0.000 0.283 242 C C 1.625 176.628 174.990 0.022 0.000 1.373 242 C CA -0.656 58.372 59.018 0.017 0.000 1.781 242 C CB -0.857 26.882 27.740 -0.002 0.000 1.886 242 C HN 0.404 nan 8.230 nan 0.000 0.520 243 C N 1.693 121.016 119.300 0.038 0.000 2.700 243 C HA 0.155 4.614 4.460 -0.001 0.000 0.397 243 C C 0.558 175.565 174.990 0.027 0.000 1.301 243 C CA -0.176 58.860 59.018 0.030 0.000 2.219 243 C CB -0.240 27.523 27.740 0.038 0.000 2.699 243 C HN 0.501 nan 8.230 nan 0.000 0.669 244 D N 1.570 121.982 120.400 0.019 0.000 2.352 244 D HA 0.478 5.117 4.640 -0.001 0.000 0.245 244 D C -0.657 175.658 176.300 0.026 0.000 1.224 244 D CA 0.294 54.306 54.000 0.020 0.000 0.879 244 D CB -0.107 40.701 40.800 0.013 0.000 1.057 244 D HN 0.376 nan 8.370 nan 0.000 0.491 245 L N 2.107 123.350 121.223 0.033 0.000 2.354 245 L HA 0.691 5.031 4.340 -0.001 0.000 0.264 245 L C 0.437 177.334 176.870 0.046 0.000 1.008 245 L CA -1.549 53.316 54.840 0.043 0.000 0.819 245 L CB 1.804 43.895 42.059 0.054 0.000 1.339 245 L HN 0.316 nan 8.230 nan 0.000 0.420 246 A N 1.876 124.730 122.820 0.056 0.000 2.483 246 A HA 0.312 4.631 4.320 -0.001 0.000 0.238 246 A C -1.772 175.854 177.584 0.069 0.000 1.070 246 A CA -0.721 51.354 52.037 0.063 0.000 0.770 246 A CB -0.238 18.809 19.000 0.077 0.000 1.008 246 A HN 0.641 nan 8.150 nan 0.000 0.497 247 P HA -0.131 nan 4.420 nan 0.000 0.218 247 P C 1.086 178.422 177.300 0.060 0.000 1.149 247 P CA 1.334 64.464 63.100 0.050 0.000 0.817 247 P CB 0.162 31.885 31.700 0.038 0.000 0.785 248 E N -0.512 119.750 120.200 0.103 0.000 2.110 248 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 248 E C 2.018 178.713 176.600 0.159 0.000 0.988 248 E CA 1.163 57.653 56.400 0.150 0.000 0.804 248 E CB -0.379 29.507 29.700 0.310 0.000 0.745 248 E HN 0.166 nan 8.360 nan 0.000 0.458 249 A N 1.367 124.300 122.820 0.189 0.000 1.897 249 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 249 A C 2.032 179.666 177.584 0.083 0.000 1.181 249 A CA 0.912 53.058 52.037 0.181 0.000 0.620 249 A CB -0.297 18.801 19.000 0.163 0.000 0.821 249 A HN 0.079 nan 8.150 nan 0.000 0.443 250 R N -0.935 119.602 120.500 0.061 0.000 2.103 250 R HA -0.218 4.122 4.340 -0.001 0.000 0.242 250 R C 2.475 178.778 176.300 0.005 0.000 1.142 250 R CA 1.844 57.968 56.100 0.041 0.000 0.960 250 R CB -0.287 30.035 30.300 0.035 0.000 0.858 250 R HN 0.648 nan 8.270 nan 0.000 0.439 251 Q N 0.546 120.328 119.800 -0.029 0.000 2.049 251 Q HA -0.048 4.291 4.340 -0.001 0.000 0.198 251 Q C 1.962 177.869 176.000 -0.156 0.000 0.971 251 Q CA 1.898 57.649 55.803 -0.085 0.000 0.833 251 Q CB -0.216 28.460 28.738 -0.105 0.000 0.896 251 Q HN 0.324 nan 8.270 nan 0.000 0.434 252 A N 0.182 122.862 122.820 -0.233 0.000 1.933 252 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 252 A C 2.114 179.612 177.584 -0.144 0.000 1.175 252 A CA 1.507 53.339 52.037 -0.342 0.000 0.628 252 A CB -0.754 17.887 19.000 -0.600 0.000 0.814 252 A HN 0.482 nan 8.150 nan 0.000 0.444 253 I N -0.534 120.019 120.570 -0.028 0.000 2.179 253 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 253 I C 2.526 178.676 176.117 0.055 0.000 1.088 253 I CA 1.830 63.167 61.300 0.062 0.000 1.357 253 I CB -0.282 37.788 38.000 0.117 0.000 1.051 253 I HN 0.362 nan 8.210 nan 0.000 0.409 254 K N 0.578 120.990 120.400 0.020 0.000 2.020 254 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 254 K C 2.382 178.959 176.600 -0.037 0.000 1.050 254 K CA 2.154 58.445 56.287 0.007 0.000 0.929 254 K CB -0.182 32.311 32.500 -0.011 0.000 0.714 254 K HN 0.148 nan 8.250 nan 0.000 0.443 255 S N 0.702 116.347 115.700 -0.092 0.000 2.354 255 S HA -0.116 4.354 4.470 -0.001 0.000 0.219 255 S C 2.006 176.507 174.600 -0.165 0.000 1.035 255 S CA 1.426 59.548 58.200 -0.130 0.000 1.037 255 S CB -0.351 62.739 63.200 -0.183 0.000 0.956 255 S HN 0.347 nan 8.310 nan 0.000 0.428 256 L N 0.813 121.901 121.223 -0.225 0.000 2.081 256 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 256 L C 2.700 179.256 176.870 -0.524 0.000 1.080 256 L CA 1.674 56.255 54.840 -0.431 0.000 0.754 256 L CB -1.092 40.658 42.059 -0.515 0.000 0.893 256 L HN 0.377 nan 8.230 nan 0.000 0.433 257 T N -1.088 113.360 114.554 -0.177 0.000 2.674 257 T HA -0.160 4.190 4.350 -0.001 0.000 0.265 257 T C 1.785 176.486 174.700 0.002 0.000 1.039 257 T CA 1.271 63.402 62.100 0.052 0.000 1.150 257 T CB -0.125 68.853 68.868 0.184 0.000 0.864 257 T HN 0.323 nan 8.240 nan 0.000 0.427 258 E N 1.106 121.290 120.200 -0.028 0.000 2.106 258 E HA -0.030 4.320 4.350 -0.001 0.000 0.192 258 E C 2.372 178.953 176.600 -0.032 0.000 0.984 258 E CA 0.967 57.356 56.400 -0.018 0.000 0.806 258 E CB -0.137 29.549 29.700 -0.023 0.000 0.750 258 E HN 0.472 nan 8.360 nan 0.000 0.458 259 R N -0.558 119.894 120.500 -0.080 0.000 2.189 259 R HA 0.109 4.449 4.340 -0.001 0.000 0.203 259 R C 1.874 178.118 176.300 -0.093 0.000 1.012 259 R CA 0.308 56.363 56.100 -0.075 0.000 1.015 259 R CB 0.252 30.496 30.300 -0.093 0.000 0.938 259 R HN 0.046 nan 8.270 nan 0.000 0.472 260 L N -2.055 119.071 121.223 -0.162 0.000 2.691 260 L HA 0.187 4.527 4.340 -0.001 0.000 0.185 260 L C 1.327 178.183 176.870 -0.024 0.000 1.081 260 L CA 0.787 55.533 54.840 -0.156 0.000 0.865 260 L CB -0.296 41.591 42.059 -0.287 0.000 1.370 260 L HN -0.131 nan 8.230 nan 0.000 0.488 261 Y N 0.522 120.837 120.300 0.026 0.000 2.200 261 Y HA -0.053 4.497 4.550 -0.001 0.000 0.290 261 Y C 2.556 178.464 175.900 0.012 0.000 1.137 261 Y CA 1.483 59.606 58.100 0.038 0.000 1.163 261 Y CB -0.943 37.564 38.460 0.079 0.000 0.988 261 Y HN 0.118 nan 8.280 nan 0.000 0.518 262 I N -0.942 119.718 120.570 0.149 0.000 2.361 262 I HA -0.048 4.121 4.170 -0.001 0.000 0.251 262 I C 1.193 177.322 176.117 0.019 0.000 1.133 262 I CA 1.283 62.629 61.300 0.075 0.000 1.413 262 I CB -0.435 37.602 38.000 0.062 0.000 1.073 262 I HN 0.301 nan 8.210 nan 0.000 0.424 263 G N -0.895 107.896 108.800 -0.014 0.000 2.320 263 G HA2 0.484 4.444 3.960 -0.001 0.000 0.297 263 G HA3 0.484 4.444 3.960 -0.001 0.000 0.297 263 G C -1.046 173.715 174.900 -0.231 0.000 1.344 263 G CA -0.149 44.871 45.100 -0.132 0.000 0.851 263 G HN 0.383 nan 8.290 nan 0.000 0.567 264 G N -0.868 107.535 108.800 -0.661 0.000 2.328 264 G HA2 0.701 4.661 3.960 -0.001 0.000 0.299 264 G HA3 0.701 4.661 3.960 -0.001 0.000 0.299 264 G C -3.483 170.832 174.900 -0.974 0.000 1.435 264 G CA 0.009 44.718 45.100 -0.653 0.000 0.865 264 G HN 0.746 nan 8.290 nan 0.000 0.601 265 P HA 0.447 nan 4.420 nan 0.000 0.275 265 P C -0.476 176.743 177.300 -0.135 0.000 1.228 265 P CA -0.177 62.825 63.100 -0.164 0.000 0.786 265 P CB 1.173 32.913 31.700 0.067 0.000 0.927 266 L N 2.348 123.537 121.223 -0.057 0.000 2.296 266 L HA 0.458 4.797 4.340 -0.001 0.000 0.286 266 L C 0.461 177.344 176.870 0.022 0.000 1.023 266 L CA -0.191 54.643 54.840 -0.010 0.000 0.812 266 L CB 1.552 43.653 42.059 0.070 0.000 1.223 266 L HN 0.278 nan 8.230 nan 0.000 0.421 267 T N 1.536 116.078 114.554 -0.020 0.000 2.824 267 T HA 0.321 4.670 4.350 -0.001 0.000 0.282 267 T C -0.239 174.442 174.700 -0.030 0.000 0.993 267 T CA -0.856 61.232 62.100 -0.020 0.000 0.967 267 T CB 1.427 70.266 68.868 -0.049 0.000 0.960 267 T HN 0.638 nan 8.240 nan 0.000 0.441 268 N N 0.821 119.519 118.700 -0.003 0.000 2.379 268 N HA 0.107 4.847 4.740 -0.001 0.000 0.260 268 N C 1.363 176.862 175.510 -0.019 0.000 1.254 268 N CA -0.390 52.657 53.050 -0.005 0.000 0.958 268 N CB 0.231 38.725 38.487 0.011 0.000 1.208 268 N HN 0.455 nan 8.380 nan 0.000 0.532 269 S N -1.167 114.530 115.700 -0.005 0.000 2.500 269 S HA -0.093 4.376 4.470 -0.001 0.000 0.239 269 S C 0.922 175.517 174.600 -0.008 0.000 0.989 269 S CA 0.680 58.880 58.200 -0.000 0.000 0.951 269 S CB -0.428 62.785 63.200 0.023 0.000 0.759 269 S HN 0.651 nan 8.310 nan 0.000 0.523 270 K N 0.507 120.902 120.400 -0.007 0.000 2.374 270 K HA 0.295 4.614 4.320 -0.001 0.000 0.196 270 K C 1.182 177.774 176.600 -0.014 0.000 1.023 270 K CA 0.340 56.622 56.287 -0.008 0.000 1.103 270 K CB 0.081 32.580 32.500 -0.002 0.000 0.848 270 K HN 0.508 nan 8.250 nan 0.000 0.528 271 G N 1.715 110.503 108.800 -0.021 0.000 2.159 271 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.256 271 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.256 271 G C -0.225 174.669 174.900 -0.010 0.000 0.977 271 G CA -0.068 45.017 45.100 -0.026 0.000 0.652 271 G HN 0.354 nan 8.290 nan 0.000 0.531 272 Q N 0.046 119.847 119.800 0.001 0.000 2.259 272 Q HA 0.424 4.764 4.340 -0.001 0.000 0.249 272 Q C 0.211 176.229 176.000 0.030 0.000 0.914 272 Q CA -0.712 55.101 55.803 0.016 0.000 0.904 272 Q CB 0.854 29.605 28.738 0.020 0.000 1.213 272 Q HN 0.235 nan 8.270 nan 0.000 0.428 273 N N 1.195 119.920 118.700 0.041 0.000 2.431 273 N HA -0.010 4.730 4.740 -0.001 0.000 0.265 273 N C -0.393 175.174 175.510 0.096 0.000 1.184 273 N CA 0.029 53.116 53.050 0.062 0.000 0.943 273 N CB 0.458 38.983 38.487 0.062 0.000 1.080 273 N HN 0.601 nan 8.380 nan 0.000 0.477 274 C N 2.232 121.610 119.300 0.129 0.000 2.590 274 C HA 0.525 4.984 4.460 -0.001 0.000 0.272 274 C C 1.312 176.498 174.990 0.327 0.000 1.338 274 C CA 0.691 59.842 59.018 0.221 0.000 1.746 274 C CB -1.356 26.536 27.740 0.253 0.000 2.020 274 C HN 0.922 nan 8.230 nan 0.000 0.531 275 G N -1.389 107.532 108.800 0.201 0.000 2.347 275 G HA2 0.224 4.184 3.960 -0.001 0.000 0.224 275 G HA3 0.224 4.184 3.960 -0.001 0.000 0.224 275 G C -2.005 172.943 174.900 0.081 0.000 1.318 275 G CA -0.414 44.762 45.100 0.126 0.000 1.016 275 G HN 0.041 nan 8.290 nan 0.000 0.469 276 Y N 0.798 120.977 120.300 -0.203 0.000 2.470 276 Y HA 0.745 5.294 4.550 -0.001 0.000 0.341 276 Y C 0.001 175.752 175.900 -0.247 0.000 1.021 276 Y CA -0.805 57.192 58.100 -0.172 0.000 1.025 276 Y CB 1.950 40.323 38.460 -0.145 0.000 1.266 276 Y HN 0.700 nan 8.280 nan 0.000 0.448 277 R N 4.852 125.032 120.500 -0.534 0.000 2.346 277 R HA 0.549 4.888 4.340 -0.001 0.000 0.311 277 R C -0.715 175.335 176.300 -0.416 0.000 0.983 277 R CA -0.563 55.220 56.100 -0.529 0.000 0.880 277 R CB 0.859 30.940 30.300 -0.365 0.000 1.100 277 R HN 0.912 nan 8.270 nan 0.000 0.453 278 R N 3.348 123.609 120.500 -0.399 0.000 2.690 278 R HA 0.210 4.550 4.340 -0.001 0.000 0.419 278 R C -0.527 175.632 176.300 -0.236 0.000 1.090 278 R CA -0.335 55.644 56.100 -0.201 0.000 1.064 278 R CB 0.424 30.667 30.300 -0.095 0.000 1.391 278 R HN 0.782 nan 8.270 nan 0.000 0.586 279 C N -1.900 117.215 119.300 -0.308 0.000 3.295 279 C HA 0.611 5.071 4.460 -0.001 0.000 0.370 279 C C -0.278 174.648 174.990 -0.106 0.000 1.974 279 C CA -1.480 57.405 59.018 -0.221 0.000 1.282 279 C CB 1.157 28.708 27.740 -0.314 0.000 2.380 279 C HN 0.367 nan 8.230 nan 0.000 0.443 280 R N 1.293 121.779 120.500 -0.024 0.000 2.484 280 R HA 0.471 4.811 4.340 -0.001 0.000 0.293 280 R C 0.158 176.509 176.300 0.085 0.000 1.023 280 R CA 0.940 57.075 56.100 0.059 0.000 1.037 280 R CB -0.176 30.198 30.300 0.123 0.000 0.951 280 R HN 1.185 nan 8.270 nan 0.000 0.418 281 A N 3.727 126.610 122.820 0.104 0.000 2.450 281 A HA 0.187 4.506 4.320 -0.001 0.000 0.255 281 A C 1.006 178.684 177.584 0.157 0.000 1.096 281 A CA 0.199 52.319 52.037 0.138 0.000 0.778 281 A CB 0.280 19.373 19.000 0.155 0.000 1.031 281 A HN 1.015 nan 8.150 nan 0.000 0.494 282 S N 2.007 117.814 115.700 0.178 0.000 2.522 282 S HA 0.107 4.576 4.470 -0.001 0.000 0.227 282 S C 1.048 175.745 174.600 0.162 0.000 0.986 282 S CA 0.653 58.956 58.200 0.172 0.000 0.929 282 S CB 0.103 63.413 63.200 0.182 0.000 0.769 282 S HN 1.261 nan 8.310 nan 0.000 0.529 283 G N 1.840 110.756 108.800 0.193 0.000 4.644 283 G HA2 0.528 4.487 3.960 -0.001 0.000 0.307 283 G HA3 0.528 4.487 3.960 -0.001 0.000 0.307 283 G C -0.164 174.862 174.900 0.210 0.000 1.331 283 G CA -0.078 45.145 45.100 0.205 0.000 1.059 283 G HN 0.589 nan 8.290 nan 0.000 0.590 284 V N -2.541 117.477 119.914 0.174 0.000 3.113 284 V HA 0.607 4.727 4.120 -0.001 0.000 0.316 284 V C 1.319 177.487 176.094 0.124 0.000 1.125 284 V CA -0.936 61.481 62.300 0.196 0.000 1.026 284 V CB 1.647 33.652 31.823 0.304 0.000 1.080 284 V HN 0.065 nan 8.190 nan 0.000 0.444 285 L N 1.959 123.269 121.223 0.144 0.000 2.083 285 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 285 L C 2.261 179.142 176.870 0.017 0.000 1.083 285 L CA 3.063 57.968 54.840 0.109 0.000 0.752 285 L CB -0.685 41.467 42.059 0.154 0.000 0.899 285 L HN 1.095 nan 8.230 nan 0.000 0.433 286 T N -5.808 108.676 114.554 -0.118 0.000 3.169 286 T HA 0.021 4.371 4.350 -0.001 0.000 0.250 286 T C 1.526 176.164 174.700 -0.104 0.000 1.111 286 T CA 0.634 62.619 62.100 -0.192 0.000 1.010 286 T CB -0.696 67.904 68.868 -0.446 0.000 0.984 286 T HN 0.258 nan 8.240 nan 0.000 0.537 287 T N 2.033 116.561 114.554 -0.044 0.000 2.635 287 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 287 T C 2.201 176.926 174.700 0.041 0.000 1.040 287 T CA 1.877 63.990 62.100 0.023 0.000 1.156 287 T CB -0.677 68.229 68.868 0.064 0.000 0.863 287 T HN 0.558 nan 8.240 nan 0.000 0.430 288 S N -0.291 115.411 115.700 0.004 0.000 2.355 288 S HA -0.141 4.328 4.470 -0.001 0.000 0.222 288 S C 2.444 177.075 174.600 0.051 0.000 1.031 288 S CA 1.401 59.600 58.200 -0.001 0.000 0.993 288 S CB -0.945 62.156 63.200 -0.165 0.000 0.859 288 S HN 0.664 nan 8.310 nan 0.000 0.453 289 C N 1.315 120.619 119.300 0.006 0.000 2.446 289 C HA 0.136 4.596 4.460 -0.001 0.000 0.277 289 C C 2.839 177.882 174.990 0.087 0.000 1.275 289 C CA 1.008 60.047 59.018 0.034 0.000 1.727 289 C CB -1.831 25.899 27.740 -0.017 0.000 2.010 289 C HN 0.715 nan 8.230 nan 0.000 0.486 290 G N 0.813 109.671 108.800 0.096 0.000 2.491 290 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 290 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 290 G C 1.495 176.481 174.900 0.144 0.000 1.180 290 G CA 1.288 46.451 45.100 0.106 0.000 0.774 290 G HN 0.596 nan 8.290 nan 0.000 0.562 291 N N 0.374 119.173 118.700 0.164 0.000 2.120 291 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 291 N C 2.435 178.017 175.510 0.120 0.000 1.024 291 N CA 1.662 54.837 53.050 0.208 0.000 0.852 291 N CB -0.837 37.707 38.487 0.096 0.000 1.003 291 N HN 0.302 nan 8.380 nan 0.000 0.424 292 T N 2.004 116.627 114.554 0.115 0.000 2.652 292 T HA -0.055 4.294 4.350 -0.001 0.000 0.267 292 T C 2.164 176.940 174.700 0.127 0.000 1.039 292 T CA 0.849 63.025 62.100 0.126 0.000 1.153 292 T CB -0.480 68.520 68.868 0.220 0.000 0.863 292 T HN 0.125 nan 8.240 nan 0.000 0.428 293 L N 0.643 121.916 121.223 0.084 0.000 1.990 293 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 293 L C 2.992 179.945 176.870 0.138 0.000 1.072 293 L CA 1.494 56.370 54.840 0.060 0.000 0.755 293 L CB -1.225 40.825 42.059 -0.015 0.000 0.889 293 L HN 0.299 nan 8.230 nan 0.000 0.432 294 T N -1.374 113.280 114.554 0.166 0.000 2.777 294 T HA -0.224 4.126 4.350 -0.001 0.000 0.266 294 T C 2.018 176.901 174.700 0.305 0.000 1.040 294 T CA 1.421 63.647 62.100 0.211 0.000 1.141 294 T CB -0.435 68.573 68.868 0.233 0.000 0.868 294 T HN 0.470 nan 8.240 nan 0.000 0.444 295 C N 0.636 120.171 119.300 0.392 0.000 2.432 295 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 295 C C 2.386 177.529 174.990 0.256 0.000 1.249 295 C CA 0.577 59.816 59.018 0.369 0.000 1.725 295 C CB -1.383 26.448 27.740 0.152 0.000 2.028 295 C HN 0.663 nan 8.230 nan 0.000 0.477 296 Y N 0.921 121.277 120.300 0.094 0.000 2.181 296 Y HA -0.116 4.433 4.550 -0.000 0.000 0.288 296 Y C 2.174 178.090 175.900 0.028 0.000 1.146 296 Y CA 2.046 60.179 58.100 0.055 0.000 1.164 296 Y CB -0.576 37.900 38.460 0.026 0.000 0.982 296 Y HN 0.334 nan 8.280 nan 0.000 0.515 297 L N 1.188 122.483 121.223 0.120 0.000 1.970 297 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 297 L C 2.156 178.947 176.870 -0.132 0.000 1.071 297 L CA 2.137 56.935 54.840 -0.071 0.000 0.751 297 L CB -0.969 41.027 42.059 -0.105 0.000 0.889 297 L HN 0.173 nan 8.230 nan 0.000 0.432 298 K N -0.630 119.760 120.400 -0.017 0.000 2.057 298 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 298 K C 2.075 178.692 176.600 0.028 0.000 1.049 298 K CA 1.394 57.683 56.287 0.003 0.000 0.931 298 K CB -0.440 32.142 32.500 0.136 0.000 0.714 298 K HN 0.512 nan 8.250 nan 0.000 0.440 299 A N 1.009 123.840 122.820 0.017 0.000 1.898 299 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 299 A C 2.205 179.808 177.584 0.031 0.000 1.181 299 A CA 1.838 53.909 52.037 0.056 0.000 0.620 299 A CB -0.514 18.582 19.000 0.159 0.000 0.819 299 A HN 0.181 nan 8.150 nan 0.000 0.442 300 S N 0.078 115.683 115.700 -0.159 0.000 2.356 300 S HA -0.029 4.440 4.470 -0.001 0.000 0.223 300 S C 2.330 176.874 174.600 -0.092 0.000 1.032 300 S CA 1.168 59.242 58.200 -0.210 0.000 1.005 300 S CB -0.524 62.403 63.200 -0.455 0.000 0.867 300 S HN 0.797 nan 8.310 nan 0.000 0.449 301 A N 1.730 124.510 122.820 -0.067 0.000 1.908 301 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 301 A C 2.366 180.001 177.584 0.085 0.000 1.181 301 A CA 1.792 53.855 52.037 0.042 0.000 0.627 301 A CB -1.130 17.901 19.000 0.051 0.000 0.818 301 A HN 0.528 nan 8.150 nan 0.000 0.445 302 A N -1.194 121.676 122.820 0.084 0.000 1.969 302 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 302 A C 2.270 179.864 177.584 0.016 0.000 1.169 302 A CA 1.569 53.521 52.037 -0.141 0.000 0.635 302 A CB -1.202 17.337 19.000 -0.768 0.000 0.810 302 A HN 0.603 nan 8.150 nan 0.000 0.445 303 C N -0.762 118.650 119.300 0.186 0.000 2.432 303 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 303 C C 2.884 177.888 174.990 0.023 0.000 1.249 303 C CA 1.144 60.295 59.018 0.222 0.000 1.725 303 C CB -1.283 26.549 27.740 0.153 0.000 2.028 303 C HN 0.624 nan 8.230 nan 0.000 0.477 304 R N 1.256 121.678 120.500 -0.129 0.000 2.073 304 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 304 R C 2.450 178.464 176.300 -0.477 0.000 1.134 304 R CA 1.625 57.516 56.100 -0.349 0.000 0.952 304 R CB -0.673 29.300 30.300 -0.543 0.000 0.850 304 R HN 0.536 nan 8.270 nan 0.000 0.433 305 A N 1.631 124.182 122.820 -0.448 0.000 1.892 305 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 305 A C 2.313 179.873 177.584 -0.040 0.000 1.188 305 A CA 1.974 53.922 52.037 -0.149 0.000 0.631 305 A CB -0.698 18.277 19.000 -0.042 0.000 0.822 305 A HN 0.430 nan 8.150 nan 0.000 0.447 306 A N -1.427 121.393 122.820 -0.000 0.000 2.235 306 A HA 0.219 4.539 4.320 -0.001 0.000 0.208 306 A C 1.005 178.611 177.584 0.036 0.000 1.172 306 A CA 0.877 52.947 52.037 0.054 0.000 0.786 306 A CB -0.523 18.575 19.000 0.164 0.000 0.804 306 A HN 0.539 nan 8.150 nan 0.000 0.479 307 K N -0.683 119.721 120.400 0.007 0.000 3.071 307 K HA -0.173 4.147 4.320 -0.001 0.000 0.262 307 K C -0.713 175.899 176.600 0.020 0.000 0.977 307 K CA 0.426 56.718 56.287 0.008 0.000 0.721 307 K CB -1.876 30.633 32.500 0.016 0.000 1.293 307 K HN 0.577 nan 8.250 nan 0.000 0.475 308 L N 0.842 122.086 121.223 0.035 0.000 2.456 308 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 308 L C 0.939 177.819 176.870 0.017 0.000 1.189 308 L CA 0.143 55.005 54.840 0.038 0.000 0.846 308 L CB 0.497 42.600 42.059 0.072 0.000 1.111 308 L HN 0.268 nan 8.230 nan 0.000 0.475 309 Q N 2.478 122.282 119.800 0.006 0.000 2.271 309 Q HA 0.075 4.415 4.340 -0.001 0.000 0.258 309 Q C -0.491 175.497 176.000 -0.019 0.000 0.936 309 Q CA -0.611 55.188 55.803 -0.006 0.000 0.909 309 Q CB 1.136 29.868 28.738 -0.010 0.000 1.253 309 Q HN 0.594 nan 8.270 nan 0.000 0.440 310 D N 2.062 122.451 120.400 -0.019 0.000 2.735 310 D HA -0.185 4.455 4.640 -0.001 0.000 0.235 310 D C -0.943 175.335 176.300 -0.036 0.000 1.175 310 D CA 0.718 54.702 54.000 -0.027 0.000 0.683 310 D CB -1.144 39.631 40.800 -0.041 0.000 1.008 310 D HN 0.579 nan 8.370 nan 0.000 0.416 311 C N -0.343 118.944 119.300 -0.021 0.000 2.370 311 C HA 0.887 5.347 4.460 -0.001 0.000 0.354 311 C C 0.501 175.484 174.990 -0.013 0.000 1.218 311 C CA -0.567 58.434 59.018 -0.029 0.000 2.154 311 C CB 1.583 29.311 27.740 -0.020 0.000 2.391 311 C HN 0.432 nan 8.230 nan 0.000 0.540 312 T N 4.302 118.843 114.554 -0.022 0.000 2.848 312 T HA 0.579 4.929 4.350 -0.001 0.000 0.285 312 T C -0.354 174.371 174.700 0.042 0.000 0.995 312 T CA -0.232 61.892 62.100 0.039 0.000 0.970 312 T CB 1.235 70.108 68.868 0.007 0.000 0.976 312 T HN 0.772 nan 8.240 nan 0.000 0.441 313 M N 2.879 122.550 119.600 0.118 0.000 2.644 313 M HA 0.690 5.169 4.480 -0.001 0.000 0.316 313 M C -1.337 175.082 176.300 0.198 0.000 1.200 313 M CA -1.185 54.171 55.300 0.094 0.000 0.944 313 M CB 1.899 34.543 32.600 0.074 0.000 1.691 313 M HN 0.295 nan 8.290 nan 0.000 0.471 314 L N 2.251 123.551 121.223 0.128 0.000 2.406 314 L HA 0.684 5.024 4.340 -0.001 0.000 0.272 314 L C -1.559 175.316 176.870 0.009 0.000 0.980 314 L CA -0.496 54.407 54.840 0.105 0.000 0.831 314 L CB 1.950 44.109 42.059 0.167 0.000 1.253 314 L HN 0.512 nan 8.230 nan 0.000 0.406 315 V N 4.272 124.166 119.914 -0.033 0.000 2.531 315 V HA 0.569 4.689 4.120 -0.001 0.000 0.301 315 V C -0.791 175.135 176.094 -0.280 0.000 1.034 315 V CA -0.648 61.612 62.300 -0.067 0.000 0.865 315 V CB 1.936 33.812 31.823 0.087 0.000 0.995 315 V HN 0.784 nan 8.190 nan 0.000 0.424 316 N N 3.777 122.247 118.700 -0.383 0.000 2.623 316 N HA 0.630 5.370 4.740 -0.001 0.000 0.256 316 N C 0.624 175.991 175.510 -0.239 0.000 1.045 316 N CA 0.538 53.131 53.050 -0.762 0.000 0.863 316 N CB 1.732 39.602 38.487 -1.029 0.000 1.182 316 N HN 1.052 nan 8.380 nan 0.000 0.523 317 G N 2.566 111.386 108.800 0.033 0.000 2.622 317 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.307 317 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.307 317 G C 0.605 175.365 174.900 -0.233 0.000 1.226 317 G CA 0.811 45.927 45.100 0.027 0.000 0.997 317 G HN 0.629 nan 8.290 nan 0.000 0.551 318 D N 1.209 121.377 120.400 -0.387 0.000 2.349 318 D HA 0.087 4.726 4.640 -0.001 0.000 0.224 318 D C 0.523 176.670 176.300 -0.254 0.000 1.029 318 D CA 0.983 54.550 54.000 -0.722 0.000 0.879 318 D CB -0.147 40.180 40.800 -0.789 0.000 0.906 318 D HN 0.427 nan 8.370 nan 0.000 0.528 319 D N 0.468 120.787 120.400 -0.134 0.000 2.295 319 D HA 0.294 4.934 4.640 -0.001 0.000 0.248 319 D C -1.010 175.268 176.300 -0.036 0.000 1.154 319 D CA -0.548 53.422 54.000 -0.051 0.000 0.857 319 D CB 1.072 41.840 40.800 -0.052 0.000 1.117 319 D HN 0.046 nan 8.370 nan 0.000 0.468 320 L N 5.278 126.522 121.223 0.036 0.000 2.409 320 L HA 0.500 4.839 4.340 -0.001 0.000 0.272 320 L C -1.742 175.128 176.870 -0.001 0.000 0.980 320 L CA -0.712 54.159 54.840 0.051 0.000 0.826 320 L CB 1.840 43.998 42.059 0.166 0.000 1.268 320 L HN 0.146 nan 8.230 nan 0.000 0.407 321 V N 5.977 125.849 119.914 -0.070 0.000 2.709 321 V HA 0.812 4.931 4.120 -0.001 0.000 0.308 321 V C -1.382 174.553 176.094 -0.266 0.000 1.062 321 V CA -0.365 61.830 62.300 -0.176 0.000 0.901 321 V CB 2.410 34.168 31.823 -0.108 0.000 1.003 321 V HN 0.591 nan 8.190 nan 0.000 0.425 322 V N 7.456 127.027 119.914 -0.572 0.000 2.604 322 V HA 0.600 4.720 4.120 -0.001 0.000 0.305 322 V C -0.377 175.463 176.094 -0.424 0.000 1.043 322 V CA -0.486 61.475 62.300 -0.565 0.000 0.888 322 V CB 1.775 33.041 31.823 -0.928 0.000 0.995 322 V HN 0.753 nan 8.190 nan 0.000 0.429 323 I N 4.731 125.180 120.570 -0.201 0.000 2.436 323 I HA 0.718 4.887 4.170 -0.001 0.000 0.289 323 I C -0.033 176.010 176.117 -0.124 0.000 1.010 323 I CA -0.299 60.935 61.300 -0.109 0.000 1.098 323 I CB 1.726 39.716 38.000 -0.016 0.000 1.266 323 I HN 0.937 nan 8.210 nan 0.000 0.434 324 C N 2.364 121.587 119.300 -0.129 0.000 3.311 324 C HA 0.661 5.121 4.460 -0.001 0.000 0.366 324 C C -0.520 174.385 174.990 -0.141 0.000 1.694 324 C CA -0.811 58.143 59.018 -0.106 0.000 1.244 324 C CB 1.429 29.146 27.740 -0.038 0.000 2.038 324 C HN 0.682 nan 8.230 nan 0.000 0.436 325 E N 1.482 121.626 120.200 -0.094 0.000 2.194 325 E HA 0.483 4.832 4.350 -0.001 0.000 0.284 325 E C 0.058 176.632 176.600 -0.045 0.000 1.035 325 E CA 0.452 56.798 56.400 -0.090 0.000 0.836 325 E CB 1.221 30.881 29.700 -0.065 0.000 1.070 325 E HN 0.793 nan 8.360 nan 0.000 0.401 326 S N 2.856 118.537 115.700 -0.031 0.000 2.576 326 S HA 0.442 4.911 4.470 -0.001 0.000 0.276 326 S C 0.295 174.912 174.600 0.027 0.000 1.339 326 S CA 0.203 58.432 58.200 0.049 0.000 1.039 326 S CB 0.712 64.003 63.200 0.151 0.000 0.902 326 S HN 0.554 nan 8.310 nan 0.000 0.516 327 A N 2.968 125.813 122.820 0.042 0.000 2.594 327 A HA 0.658 4.978 4.320 -0.001 0.000 0.287 327 A C 0.835 178.429 177.584 0.016 0.000 1.227 327 A CA 0.207 52.255 52.037 0.019 0.000 0.952 327 A CB -0.844 18.166 19.000 0.016 0.000 1.161 327 A HN 1.931 nan 8.150 nan 0.000 0.524 328 G N -0.985 107.828 108.800 0.021 0.000 2.690 328 G HA2 0.011 3.971 3.960 -0.001 0.000 0.686 328 G HA3 0.011 3.971 3.960 -0.001 0.000 0.686 328 G C 0.652 175.566 174.900 0.022 0.000 1.277 328 G CA 0.179 45.273 45.100 -0.010 0.000 0.799 328 G HN 1.242 nan 8.290 nan 0.000 0.613 329 T N -2.027 112.512 114.554 -0.025 0.000 2.746 329 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 329 T C 2.027 176.761 174.700 0.056 0.000 1.039 329 T CA 2.197 64.315 62.100 0.031 0.000 1.142 329 T CB -0.213 68.621 68.868 -0.056 0.000 0.866 329 T HN 0.617 nan 8.240 nan 0.000 0.444 330 Q N 0.977 120.789 119.800 0.020 0.000 2.020 330 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 330 Q C 2.433 178.444 176.000 0.019 0.000 0.982 330 Q CA 2.012 57.825 55.803 0.017 0.000 0.838 330 Q CB -0.298 28.442 28.738 0.004 0.000 0.899 330 Q HN 0.682 nan 8.270 nan 0.000 0.423 331 E N 0.817 121.029 120.200 0.019 0.000 2.110 331 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 331 E C 1.665 178.277 176.600 0.020 0.000 0.988 331 E CA 1.110 57.520 56.400 0.016 0.000 0.804 331 E CB -0.124 29.585 29.700 0.014 0.000 0.745 331 E HN 0.283 nan 8.360 nan 0.000 0.458 332 D N 0.263 120.689 120.400 0.044 0.000 2.117 332 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 332 D C 1.867 178.161 176.300 -0.009 0.000 0.987 332 D CA 1.527 55.551 54.000 0.040 0.000 0.829 332 D CB -0.355 40.524 40.800 0.131 0.000 0.961 332 D HN 0.218 nan 8.370 nan 0.000 0.460 333 A N 0.914 123.741 122.820 0.011 0.000 1.933 333 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 333 A C 2.298 179.866 177.584 -0.027 0.000 1.175 333 A CA 2.112 54.141 52.037 -0.014 0.000 0.628 333 A CB -0.640 18.367 19.000 0.011 0.000 0.814 333 A HN 0.233 nan 8.150 nan 0.000 0.444 334 A N -0.792 122.022 122.820 -0.011 0.000 1.902 334 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 334 A C 2.446 180.023 177.584 -0.013 0.000 1.181 334 A CA 2.003 54.035 52.037 -0.009 0.000 0.623 334 A CB -0.881 18.119 19.000 -0.001 0.000 0.818 334 A HN 0.426 nan 8.150 nan 0.000 0.443 335 S N -0.237 115.451 115.700 -0.019 0.000 2.370 335 S HA -0.081 4.389 4.470 -0.001 0.000 0.226 335 S C 1.813 176.390 174.600 -0.039 0.000 1.033 335 S CA 1.303 59.493 58.200 -0.017 0.000 1.011 335 S CB -0.373 62.814 63.200 -0.021 0.000 0.852 335 S HN 0.499 nan 8.310 nan 0.000 0.457 336 L N 0.798 121.943 121.223 -0.131 0.000 2.141 336 L HA -0.062 4.278 4.340 -0.001 0.000 0.209 336 L C 2.543 179.396 176.870 -0.029 0.000 1.094 336 L CA 1.252 55.959 54.840 -0.223 0.000 0.763 336 L CB -0.568 41.279 42.059 -0.353 0.000 0.908 336 L HN 0.301 nan 8.230 nan 0.000 0.437 337 R N -0.713 119.779 120.500 -0.013 0.000 2.090 337 R HA -0.075 4.265 4.340 -0.001 0.000 0.228 337 R C 2.230 178.545 176.300 0.024 0.000 1.110 337 R CA 0.794 56.904 56.100 0.016 0.000 0.973 337 R CB -0.224 30.076 30.300 0.001 0.000 0.869 337 R HN 0.180 nan 8.270 nan 0.000 0.440 338 V N 0.738 120.665 119.914 0.023 0.000 2.379 338 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 338 V C 1.903 178.003 176.094 0.010 0.000 1.044 338 V CA 1.548 63.854 62.300 0.009 0.000 1.036 338 V CB -0.563 31.267 31.823 0.013 0.000 0.664 338 V HN 0.183 nan 8.190 nan 0.000 0.453 339 F N 1.708 121.607 119.950 -0.085 0.000 2.065 339 F HA -0.278 4.249 4.527 -0.001 0.000 0.298 339 F C 2.501 178.240 175.800 -0.101 0.000 1.112 339 F CA 2.536 60.481 58.000 -0.092 0.000 1.212 339 F CB -0.631 38.306 39.000 -0.104 0.000 0.975 339 F HN 0.126 nan 8.300 nan 0.000 0.476 340 T N -0.015 114.626 114.554 0.145 0.000 2.720 340 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 340 T C 1.718 176.402 174.700 -0.027 0.000 1.037 340 T CA 1.834 64.022 62.100 0.146 0.000 1.144 340 T CB -0.420 68.598 68.868 0.249 0.000 0.864 340 T HN 0.404 nan 8.240 nan 0.000 0.444 341 E N 0.975 121.138 120.200 -0.062 0.000 2.058 341 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 341 E C 2.606 179.065 176.600 -0.235 0.000 0.997 341 E CA 1.025 57.358 56.400 -0.111 0.000 0.801 341 E CB -0.273 29.377 29.700 -0.084 0.000 0.746 341 E HN 0.489 nan 8.360 nan 0.000 0.450 342 A N 1.322 123.946 122.820 -0.325 0.000 1.865 342 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 342 A C 2.179 179.311 177.584 -0.753 0.000 1.191 342 A CA 1.588 53.278 52.037 -0.578 0.000 0.623 342 A CB -0.423 18.280 19.000 -0.494 0.000 0.826 342 A HN 0.138 nan 8.150 nan 0.000 0.444 343 M N -0.363 118.910 119.600 -0.545 0.000 2.108 343 M HA -0.121 4.359 4.480 -0.001 0.000 0.261 343 M C 2.211 178.424 176.300 -0.145 0.000 1.066 343 M CA 2.110 57.213 55.300 -0.330 0.000 1.107 343 M CB -1.982 30.343 32.600 -0.458 0.000 1.356 343 M HN 0.480 nan 8.290 nan 0.000 0.406 344 T N 0.093 114.570 114.554 -0.128 0.000 2.746 344 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 344 T C 1.952 176.583 174.700 -0.114 0.000 1.039 344 T CA 1.119 63.179 62.100 -0.066 0.000 1.142 344 T CB -0.216 68.625 68.868 -0.045 0.000 0.866 344 T HN 0.380 nan 8.240 nan 0.000 0.444 345 R N 0.087 120.449 120.500 -0.231 0.000 2.127 345 R HA -0.083 4.257 4.340 -0.001 0.000 0.238 345 R C 1.487 177.697 176.300 -0.150 0.000 1.134 345 R CA 1.174 57.130 56.100 -0.240 0.000 0.975 345 R CB -0.294 29.798 30.300 -0.347 0.000 0.865 345 R HN 0.443 nan 8.270 nan 0.000 0.447 346 Y N 0.091 120.319 120.300 -0.119 0.000 2.462 346 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 346 Y C 0.794 176.627 175.900 -0.112 0.000 1.195 346 Y CA -0.563 57.450 58.100 -0.146 0.000 1.276 346 Y CB -0.261 38.130 38.460 -0.114 0.000 1.082 346 Y HN -0.055 nan 8.280 nan 0.000 0.514 347 S N 0.396 116.122 115.700 0.043 0.000 3.697 347 S HA -0.140 4.330 4.470 -0.001 0.000 0.388 347 S C 0.037 174.655 174.600 0.031 0.000 0.941 347 S CA 0.496 58.714 58.200 0.029 0.000 1.247 347 S CB -1.328 61.879 63.200 0.012 0.000 0.904 347 S HN 0.694 nan 8.310 nan 0.000 0.518 348 A N 2.265 125.125 122.820 0.066 0.000 3.410 348 A HA 0.575 4.894 4.320 -0.001 0.000 0.276 348 A C -2.300 175.419 177.584 0.224 0.000 0.995 348 A CA -0.781 51.334 52.037 0.129 0.000 0.934 348 A CB 0.899 20.006 19.000 0.178 0.000 1.191 348 A HN 0.470 nan 8.150 nan 0.000 0.511 349 P HA 0.303 nan 4.420 nan 0.000 0.272 349 P C -2.901 174.469 177.300 0.116 0.000 1.223 349 P CA -0.970 62.198 63.100 0.114 0.000 0.784 349 P CB 0.677 32.373 31.700 -0.006 0.000 0.923 350 P HA 0.137 nan 4.420 nan 0.000 0.279 350 P C 0.695 177.930 177.300 -0.107 0.000 1.252 350 P CA -0.033 62.966 63.100 -0.168 0.000 0.811 350 P CB 0.864 32.401 31.700 -0.271 0.000 1.035 351 G N 1.074 109.802 108.800 -0.120 0.000 2.648 351 G HA2 0.002 3.962 3.960 -0.001 0.000 0.217 351 G HA3 0.002 3.962 3.960 -0.001 0.000 0.217 351 G C -0.163 174.691 174.900 -0.077 0.000 1.386 351 G CA 0.096 45.154 45.100 -0.071 0.000 0.920 351 G HN 0.471 nan 8.290 nan 0.000 0.540 352 D N 2.638 122.990 120.400 -0.081 0.000 2.348 352 D HA 0.264 4.904 4.640 -0.001 0.000 0.253 352 D C -2.090 174.152 176.300 -0.096 0.000 1.161 352 D CA -0.820 53.140 54.000 -0.068 0.000 0.876 352 D CB 1.388 42.160 40.800 -0.047 0.000 1.160 352 D HN 0.096 nan 8.370 nan 0.000 0.459 353 P HA 0.138 nan 4.420 nan 0.000 0.271 353 P C -2.415 174.867 177.300 -0.030 0.000 1.216 353 P CA -1.072 62.002 63.100 -0.044 0.000 0.776 353 P CB -0.136 31.555 31.700 -0.015 0.000 0.881 354 P HA 0.125 nan 4.420 nan 0.000 0.275 354 P C -0.782 176.498 177.300 -0.034 0.000 1.228 354 P CA 0.071 63.187 63.100 0.027 0.000 0.786 354 P CB 0.679 32.433 31.700 0.090 0.000 0.927 355 Q N 1.512 121.310 119.800 -0.004 0.000 2.372 355 Q HA 0.631 4.971 4.340 -0.001 0.000 0.273 355 Q C -2.936 173.055 176.000 -0.015 0.000 1.078 355 Q CA -2.543 53.248 55.803 -0.020 0.000 0.806 355 Q CB 1.514 30.258 28.738 0.010 0.000 1.332 355 Q HN 0.196 nan 8.270 nan 0.000 0.435 356 P HA 0.150 nan 4.420 nan 0.000 0.271 356 P C -1.046 176.118 177.300 -0.227 0.000 1.216 356 P CA -0.021 62.990 63.100 -0.148 0.000 0.771 356 P CB 0.781 32.393 31.700 -0.147 0.000 0.864 357 E N 1.465 121.485 120.200 -0.299 0.000 2.238 357 E HA 0.357 4.706 4.350 -0.001 0.000 0.267 357 E C -1.095 175.337 176.600 -0.280 0.000 0.887 357 E CA -0.499 55.778 56.400 -0.204 0.000 0.769 357 E CB 0.788 30.470 29.700 -0.030 0.000 1.187 357 E HN 0.335 nan 8.360 nan 0.000 0.416 358 Y N 0.984 121.428 120.300 0.240 0.000 2.557 358 Y HA 0.331 4.880 4.550 -0.001 0.000 0.247 358 Y C -0.142 175.990 175.900 0.386 0.000 1.164 358 Y CA -0.497 57.795 58.100 0.319 0.000 1.218 358 Y CB 1.073 39.630 38.460 0.163 0.000 1.210 358 Y HN 0.321 nan 8.280 nan 0.000 0.529 359 D N 0.347 120.906 120.400 0.265 0.000 2.542 359 D HA 0.119 4.759 4.640 -0.001 0.000 0.252 359 D C 0.669 176.737 176.300 -0.387 0.000 1.222 359 D CA -0.313 53.700 54.000 0.023 0.000 0.895 359 D CB 1.661 42.483 40.800 0.037 0.000 1.207 359 D HN 0.099 nan 8.370 nan 0.000 0.558 360 L N 4.466 125.093 121.223 -0.992 0.000 2.013 360 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 360 L C 1.716 178.245 176.870 -0.568 0.000 1.073 360 L CA 2.054 56.145 54.840 -1.248 0.000 0.753 360 L CB -0.349 40.764 42.059 -1.577 0.000 0.890 360 L HN 0.529 nan 8.230 nan 0.000 0.432 361 E N -0.711 119.264 120.200 -0.374 0.000 2.209 361 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 361 E C 1.946 178.454 176.600 -0.153 0.000 0.993 361 E CA 1.108 57.382 56.400 -0.210 0.000 0.819 361 E CB -0.249 29.379 29.700 -0.120 0.000 0.745 361 E HN 0.544 nan 8.360 nan 0.000 0.477 362 L N 1.049 122.184 121.223 -0.147 0.000 2.611 362 L HA 0.180 4.519 4.340 -0.001 0.000 0.229 362 L C 0.521 177.339 176.870 -0.087 0.000 1.137 362 L CA -0.147 54.641 54.840 -0.086 0.000 0.901 362 L CB 0.101 42.135 42.059 -0.041 0.000 1.098 362 L HN 0.017 nan 8.230 nan 0.000 0.456 363 I N -0.068 120.419 120.570 -0.138 0.000 2.315 363 I HA 0.125 4.294 4.170 -0.001 0.000 0.291 363 I C 0.120 176.186 176.117 -0.084 0.000 1.006 363 I CA 0.060 61.296 61.300 -0.106 0.000 1.265 363 I CB 1.382 39.296 38.000 -0.143 0.000 1.387 363 I HN -0.103 nan 8.210 nan 0.000 0.475 364 T N 5.090 119.618 114.554 -0.044 0.000 2.767 364 T HA 0.468 4.818 4.350 -0.001 0.000 0.288 364 T C -0.191 174.502 174.700 -0.013 0.000 0.963 364 T CA -0.578 61.507 62.100 -0.025 0.000 1.019 364 T CB 0.836 69.697 68.868 -0.012 0.000 0.923 364 T HN 0.733 nan 8.240 nan 0.000 0.468 365 S N 0.837 116.532 115.700 -0.007 0.000 2.572 365 S HA 0.409 4.878 4.470 -0.001 0.000 0.274 365 S C -0.029 174.582 174.600 0.019 0.000 1.150 365 S CA -0.880 57.319 58.200 -0.002 0.000 0.944 365 S CB 0.443 63.628 63.200 -0.026 0.000 1.071 365 S HN 0.909 nan 8.310 nan 0.000 0.479 366 C N 2.662 121.978 119.300 0.025 0.000 4.300 366 C HA -0.168 4.291 4.460 -0.001 0.000 0.304 366 C C 1.409 176.466 174.990 0.112 0.000 1.367 366 C CA 0.811 59.868 59.018 0.065 0.000 2.032 366 C CB -3.373 24.404 27.740 0.061 0.000 1.285 366 C HN 2.300 nan 8.230 nan 0.000 0.737 367 S N -2.950 112.799 115.700 0.082 0.000 3.270 367 S HA -0.236 4.234 4.470 -0.001 0.000 0.330 367 S C 0.136 174.781 174.600 0.076 0.000 1.222 367 S CA 1.270 59.513 58.200 0.073 0.000 0.971 367 S CB -1.683 61.567 63.200 0.085 0.000 1.007 367 S HN 1.357 nan 8.310 nan 0.000 0.614 368 S N 2.179 117.936 115.700 0.095 0.000 2.677 368 S HA 0.822 5.291 4.470 -0.001 0.000 0.304 368 S C -0.305 174.318 174.600 0.039 0.000 1.108 368 S CA -0.566 57.704 58.200 0.116 0.000 0.944 368 S CB 1.576 64.917 63.200 0.234 0.000 1.127 368 S HN 0.730 nan 8.310 nan 0.000 0.511 369 N N -0.884 117.826 118.700 0.017 0.000 2.396 369 N HA 0.339 5.079 4.740 -0.001 0.000 0.275 369 N C -1.441 174.008 175.510 -0.101 0.000 1.218 369 N CA -0.608 52.408 53.050 -0.056 0.000 0.812 369 N CB 1.084 39.528 38.487 -0.071 0.000 1.592 369 N HN 0.322 nan 8.380 nan 0.000 0.480 370 V N 0.772 120.595 119.914 -0.153 0.000 2.655 370 V HA 0.223 4.342 4.120 -0.001 0.000 0.300 370 V C 0.661 176.627 176.094 -0.214 0.000 1.044 370 V CA 0.347 62.530 62.300 -0.195 0.000 1.095 370 V CB 0.759 32.451 31.823 -0.219 0.000 0.952 370 V HN 0.823 nan 8.190 nan 0.000 0.485 371 S N 2.802 118.284 115.700 -0.363 0.000 2.732 371 S HA 0.761 5.231 4.470 -0.001 0.000 0.293 371 S C -1.165 173.333 174.600 -0.170 0.000 1.159 371 S CA -0.491 57.535 58.200 -0.290 0.000 0.847 371 S CB 2.074 65.088 63.200 -0.310 0.000 1.169 371 S HN 0.653 nan 8.310 nan 0.000 0.501 372 V N 1.417 121.353 119.914 0.036 0.000 2.604 372 V HA 0.952 5.072 4.120 -0.001 0.000 0.305 372 V C -0.161 176.007 176.094 0.124 0.000 1.043 372 V CA 0.234 62.530 62.300 -0.008 0.000 0.888 372 V CB 0.893 32.583 31.823 -0.222 0.000 0.995 372 V HN 1.178 nan 8.190 nan 0.000 0.429 373 A N 5.317 128.106 122.820 -0.052 0.000 2.507 373 A HA 0.857 5.177 4.320 -0.001 0.000 0.284 373 A C -1.096 176.192 177.584 -0.494 0.000 1.281 373 A CA -0.619 51.252 52.037 -0.278 0.000 0.744 373 A CB 1.702 20.320 19.000 -0.636 0.000 1.332 373 A HN 0.917 nan 8.150 nan 0.000 0.454 374 H N 0.213 118.950 119.070 -0.555 0.000 2.637 374 H HA 0.376 4.932 4.556 -0.001 0.000 0.363 374 H C -1.145 173.788 175.328 -0.659 0.000 1.131 374 H CA -0.491 55.224 56.048 -0.556 0.000 1.183 374 H CB 1.942 31.347 29.762 -0.595 0.000 1.637 374 H HN 0.909 nan 8.280 nan 0.000 0.531 375 D N 0.997 121.246 120.400 -0.252 0.000 2.478 375 D HA 0.216 4.856 4.640 -0.001 0.000 0.274 375 D C 1.393 177.727 176.300 0.058 0.000 1.234 375 D CA -0.328 53.596 54.000 -0.126 0.000 1.069 375 D CB 0.322 41.077 40.800 -0.074 0.000 1.113 375 D HN 0.447 nan 8.370 nan 0.000 0.571 376 A N -0.052 122.830 122.820 0.103 0.000 1.903 376 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 376 A C 2.091 179.752 177.584 0.127 0.000 1.191 376 A CA 3.112 55.232 52.037 0.139 0.000 0.638 376 A CB -1.476 17.574 19.000 0.083 0.000 0.823 376 A HN 0.692 nan 8.150 nan 0.000 0.451 377 S N -2.079 113.671 115.700 0.083 0.000 2.555 377 S HA 0.333 4.803 4.470 -0.001 0.000 0.230 377 S C 1.488 176.139 174.600 0.086 0.000 0.978 377 S CA 1.186 59.425 58.200 0.065 0.000 0.934 377 S CB -0.297 62.926 63.200 0.038 0.000 0.766 377 S HN 2.050 nan 8.310 nan 0.000 0.533 378 G N 1.047 109.928 108.800 0.134 0.000 2.176 378 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.232 378 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.232 378 G C -0.029 174.956 174.900 0.141 0.000 0.986 378 G CA 0.131 45.327 45.100 0.160 0.000 0.643 378 G HN 0.776 nan 8.290 nan 0.000 0.522 379 K N 1.095 121.520 120.400 0.043 0.000 2.326 379 K HA 0.426 4.745 4.320 -0.001 0.000 0.275 379 K C 0.785 177.281 176.600 -0.174 0.000 1.018 379 K CA -0.627 55.642 56.287 -0.030 0.000 0.962 379 K CB 0.293 32.769 32.500 -0.039 0.000 0.953 379 K HN 0.295 nan 8.250 nan 0.000 0.475 380 R N 1.967 122.290 120.500 -0.295 0.000 2.522 380 R HA 0.112 4.452 4.340 -0.001 0.000 0.284 380 R C -0.765 175.280 176.300 -0.426 0.000 1.032 380 R CA -0.198 55.571 56.100 -0.553 0.000 1.049 380 R CB 0.756 30.744 30.300 -0.519 0.000 0.956 380 R HN 0.288 nan 8.270 nan 0.000 0.422 381 V N 4.821 124.462 119.914 -0.456 0.000 2.638 381 V HA 0.260 4.379 4.120 -0.001 0.000 0.306 381 V C -1.014 174.927 176.094 -0.255 0.000 1.052 381 V CA -0.864 61.272 62.300 -0.273 0.000 0.885 381 V CB 1.498 33.217 31.823 -0.174 0.000 0.999 381 V HN 0.575 nan 8.190 nan 0.000 0.424 382 Y N 5.190 125.486 120.300 -0.006 0.000 2.301 382 Y HA 0.662 5.212 4.550 -0.001 0.000 0.325 382 Y C 0.021 175.984 175.900 0.106 0.000 1.203 382 Y CA -0.240 57.866 58.100 0.010 0.000 1.255 382 Y CB 1.124 39.542 38.460 -0.070 0.000 1.232 382 Y HN 0.721 nan 8.280 nan 0.000 0.501 383 Y N 0.101 120.468 120.300 0.113 0.000 2.670 383 Y HA 0.669 5.218 4.550 -0.001 0.000 0.334 383 Y C -2.257 173.700 175.900 0.095 0.000 1.185 383 Y CA -2.003 56.139 58.100 0.070 0.000 1.053 383 Y CB 0.722 39.199 38.460 0.028 0.000 1.298 383 Y HN 0.467 nan 8.280 nan 0.000 0.459 384 L N 2.259 123.520 121.223 0.064 0.000 2.275 384 L HA 0.713 5.052 4.340 -0.001 0.000 0.288 384 L C 0.015 177.037 176.870 0.254 0.000 1.046 384 L CA 0.365 55.236 54.840 0.051 0.000 0.805 384 L CB 1.285 43.415 42.059 0.118 0.000 1.193 384 L HN 1.016 nan 8.230 nan 0.000 0.426 385 T N 4.611 119.254 114.554 0.149 0.000 2.858 385 T HA 0.857 5.206 4.350 -0.001 0.000 0.285 385 T C -0.901 173.912 174.700 0.189 0.000 1.052 385 T CA -0.639 61.647 62.100 0.309 0.000 1.009 385 T CB 1.116 70.138 68.868 0.257 0.000 1.241 385 T HN 0.837 nan 8.240 nan 0.000 0.542 386 R N 0.557 121.113 120.500 0.092 0.000 2.752 386 R HA 0.464 4.804 4.340 -0.001 0.000 0.271 386 R C -1.446 174.713 176.300 -0.236 0.000 1.026 386 R CA -0.968 55.071 56.100 -0.102 0.000 0.901 386 R CB 0.554 30.698 30.300 -0.259 0.000 1.243 386 R HN 0.526 nan 8.270 nan 0.000 0.463 387 D N 2.008 122.262 120.400 -0.244 0.000 2.450 387 D HA 0.053 4.692 4.640 -0.001 0.000 0.247 387 D C -1.400 174.558 176.300 -0.570 0.000 1.162 387 D CA -1.352 52.454 54.000 -0.323 0.000 0.879 387 D CB 1.325 42.013 40.800 -0.186 0.000 1.163 387 D HN 0.363 nan 8.370 nan 0.000 0.472 388 P HA 0.013 nan 4.420 nan 0.000 0.253 388 P C 1.106 178.070 177.300 -0.560 0.000 1.260 388 P CA 0.101 62.509 63.100 -1.154 0.000 0.800 388 P CB 0.314 31.185 31.700 -1.382 0.000 1.162 389 T N -0.101 114.252 114.554 -0.335 0.000 2.652 389 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 389 T C 1.718 176.351 174.700 -0.112 0.000 1.039 389 T CA 2.379 64.382 62.100 -0.162 0.000 1.153 389 T CB -0.968 67.852 68.868 -0.081 0.000 0.863 389 T HN 0.214 nan 8.240 nan 0.000 0.428 390 T N 2.055 116.545 114.554 -0.107 0.000 2.812 390 T HA -0.025 4.324 4.350 -0.001 0.000 0.264 390 T C -0.591 174.060 174.700 -0.082 0.000 1.042 390 T CA 0.942 63.002 62.100 -0.067 0.000 1.140 390 T CB -1.263 67.594 68.868 -0.017 0.000 0.870 390 T HN 0.325 nan 8.240 nan 0.000 0.445 391 P HA -0.030 nan 4.420 nan 0.000 0.216 391 P C 1.381 178.707 177.300 0.043 0.000 1.150 391 P CA 1.008 64.096 63.100 -0.019 0.000 0.843 391 P CB -0.181 31.468 31.700 -0.085 0.000 0.787 392 L N -1.890 119.314 121.223 -0.031 0.000 2.209 392 L HA 0.013 4.352 4.340 -0.001 0.000 0.207 392 L C 2.447 179.356 176.870 0.064 0.000 1.094 392 L CA 0.987 55.842 54.840 0.026 0.000 0.790 392 L CB -0.991 41.044 42.059 -0.041 0.000 0.932 392 L HN -0.075 nan 8.230 nan 0.000 0.447 393 A N 0.487 123.331 122.820 0.041 0.000 1.902 393 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 393 A C 2.378 180.030 177.584 0.114 0.000 1.181 393 A CA 1.482 53.564 52.037 0.075 0.000 0.623 393 A CB -0.413 18.609 19.000 0.036 0.000 0.818 393 A HN 0.275 nan 8.150 nan 0.000 0.443 394 R N -0.561 119.975 120.500 0.060 0.000 2.096 394 R HA -0.042 4.298 4.340 -0.001 0.000 0.235 394 R C 2.460 178.913 176.300 0.254 0.000 1.127 394 R CA 1.187 57.341 56.100 0.091 0.000 0.968 394 R CB -0.440 29.857 30.300 -0.005 0.000 0.861 394 R HN 0.518 nan 8.270 nan 0.000 0.440 395 A N 1.015 124.010 122.820 0.290 0.000 1.902 395 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 395 A C 2.340 180.172 177.584 0.414 0.000 1.181 395 A CA 1.772 54.101 52.037 0.487 0.000 0.623 395 A CB -0.748 18.565 19.000 0.522 0.000 0.818 395 A HN 0.411 nan 8.150 nan 0.000 0.443 396 A N -1.481 121.483 122.820 0.241 0.000 1.933 396 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 396 A C 2.090 179.784 177.584 0.182 0.000 1.175 396 A CA 1.377 53.508 52.037 0.156 0.000 0.628 396 A CB -0.818 18.255 19.000 0.122 0.000 0.814 396 A HN 0.831 nan 8.150 nan 0.000 0.444 397 W N 0.922 122.268 121.300 0.077 0.000 2.355 397 W HA -0.147 4.512 4.660 -0.001 0.000 0.309 397 W C 1.753 178.328 176.519 0.094 0.000 1.206 397 W CA 1.957 59.336 57.345 0.057 0.000 1.284 397 W CB -0.395 29.080 29.460 0.026 0.000 1.145 397 W HN 0.544 nan 8.180 nan 0.000 0.502 398 E N -0.717 119.760 120.200 0.463 0.000 2.268 398 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 398 E C 1.970 178.775 176.600 0.342 0.000 0.995 398 E CA 1.609 58.262 56.400 0.422 0.000 0.836 398 E CB -0.188 29.814 29.700 0.503 0.000 0.763 398 E HN 0.093 nan 8.360 nan 0.000 0.491 399 T N 0.272 115.003 114.554 0.296 0.000 2.788 399 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 399 T C 1.757 176.454 174.700 -0.005 0.000 1.044 399 T CA 1.376 63.559 62.100 0.138 0.000 1.139 399 T CB -0.006 68.937 68.868 0.124 0.000 0.867 399 T HN 0.246 nan 8.240 nan 0.000 0.454 400 A N -0.052 122.728 122.820 -0.067 0.000 2.229 400 A HA 0.326 4.645 4.320 -0.001 0.000 0.211 400 A C 0.981 178.450 177.584 -0.191 0.000 1.193 400 A CA -0.061 51.877 52.037 -0.164 0.000 0.879 400 A CB 0.487 19.342 19.000 -0.242 0.000 0.911 400 A HN 0.096 nan 8.150 nan 0.000 0.492 401 R N 0.298 120.719 120.500 -0.130 0.000 2.575 401 R HA 0.345 4.685 4.340 -0.001 0.000 0.293 401 R C -1.581 174.741 176.300 0.037 0.000 0.983 401 R CA -0.517 55.551 56.100 -0.055 0.000 0.887 401 R CB 0.867 31.186 30.300 0.031 0.000 1.184 401 R HN 0.504 nan 8.270 nan 0.000 0.445 402 H N 0.970 120.109 119.070 0.115 0.000 2.899 402 H HA 0.111 4.666 4.556 -0.001 0.000 0.303 402 H C 0.563 175.962 175.328 0.118 0.000 1.042 402 H CA 0.716 56.832 56.048 0.113 0.000 1.479 402 H CB 0.763 30.565 29.762 0.066 0.000 1.493 402 H HN 0.519 nan 8.280 nan 0.000 0.534 403 T N 0.515 115.214 114.554 0.242 0.000 2.924 403 T HA 0.260 4.610 4.350 -0.001 0.000 0.291 403 T C -1.828 172.909 174.700 0.063 0.000 1.045 403 T CA -2.113 60.073 62.100 0.144 0.000 1.015 403 T CB 1.862 70.814 68.868 0.139 0.000 1.103 403 T HN 0.253 nan 8.240 nan 0.000 0.496 404 P HA 0.175 nan 4.420 nan 0.000 0.220 404 P C -0.138 177.141 177.300 -0.036 0.000 1.152 404 P CA 0.214 63.280 63.100 -0.057 0.000 0.812 404 P CB 0.179 31.831 31.700 -0.081 0.000 0.792 405 V N 1.651 121.545 119.914 -0.034 0.000 2.407 405 V HA 0.223 4.343 4.120 -0.001 0.000 0.291 405 V C -0.298 175.752 176.094 -0.072 0.000 1.018 405 V CA -0.817 61.450 62.300 -0.056 0.000 0.842 405 V CB 1.469 33.256 31.823 -0.060 0.000 0.996 405 V HN 0.007 nan 8.190 nan 0.000 0.426 406 N N 3.243 121.856 118.700 -0.144 0.000 2.521 406 N HA 0.072 4.812 4.740 -0.001 0.000 0.236 406 N C 1.339 176.627 175.510 -0.369 0.000 1.067 406 N CA 0.189 53.084 53.050 -0.258 0.000 0.939 406 N CB 1.771 39.983 38.487 -0.457 0.000 1.201 406 N HN 0.808 nan 8.380 nan 0.000 0.511 407 S N 2.957 118.554 115.700 -0.171 0.000 2.383 407 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 407 S C 1.919 176.465 174.600 -0.091 0.000 1.026 407 S CA 0.268 58.408 58.200 -0.101 0.000 0.981 407 S CB -0.445 62.747 63.200 -0.013 0.000 0.818 407 S HN 0.790 nan 8.310 nan 0.000 0.472 408 W N 1.389 122.602 121.300 -0.145 0.000 2.321 408 W HA -0.150 4.510 4.660 -0.001 0.000 0.306 408 W C 1.743 178.181 176.519 -0.136 0.000 1.217 408 W CA 0.800 58.013 57.345 -0.220 0.000 1.257 408 W CB -1.155 27.802 29.460 -0.840 0.000 1.145 408 W HN 0.390 nan 8.180 nan 0.000 0.509 409 L N 2.764 123.394 121.223 -0.990 0.000 2.109 409 L HA 0.182 4.522 4.340 -0.001 0.000 0.207 409 L C 2.667 179.333 176.870 -0.340 0.000 1.086 409 L CA 2.624 56.916 54.840 -0.913 0.000 0.760 409 L CB -1.322 39.915 42.059 -1.370 0.000 0.910 409 L HN 0.051 nan 8.230 nan 0.000 0.437 410 G N -0.726 107.911 108.800 -0.271 0.000 2.402 410 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 410 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 410 G C 1.464 176.370 174.900 0.010 0.000 1.162 410 G CA 0.666 45.690 45.100 -0.126 0.000 0.777 410 G HN 0.414 nan 8.290 nan 0.000 0.539 411 N N 0.670 119.432 118.700 0.104 0.000 2.142 411 N HA -0.018 4.721 4.740 -0.001 0.000 0.186 411 N C 2.285 177.934 175.510 0.230 0.000 1.023 411 N CA 0.651 53.883 53.050 0.303 0.000 0.852 411 N CB -0.214 38.522 38.487 0.415 0.000 0.998 411 N HN 0.320 nan 8.380 nan 0.000 0.424 412 I N 1.093 121.762 120.570 0.166 0.000 2.208 412 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 412 I C 2.023 178.190 176.117 0.083 0.000 1.097 412 I CA 1.039 62.418 61.300 0.132 0.000 1.363 412 I CB -0.243 37.904 38.000 0.245 0.000 1.051 412 I HN 0.059 nan 8.210 nan 0.000 0.413 413 I N -0.165 120.457 120.570 0.086 0.000 2.142 413 I HA -0.310 3.859 4.170 -0.001 0.000 0.240 413 I C 2.544 178.759 176.117 0.164 0.000 1.078 413 I CA 1.310 62.691 61.300 0.134 0.000 1.343 413 I CB -0.255 37.815 38.000 0.116 0.000 1.046 413 I HN 0.216 nan 8.210 nan 0.000 0.405 414 M N -0.716 118.900 119.600 0.028 0.000 2.200 414 M HA -0.111 4.369 4.480 -0.001 0.000 0.265 414 M C 1.094 177.137 176.300 -0.428 0.000 1.066 414 M CA 1.742 56.930 55.300 -0.187 0.000 1.127 414 M CB -0.724 31.655 32.600 -0.369 0.000 1.379 414 M HN 0.206 nan 8.290 nan 0.000 0.420 415 Y N -0.781 119.512 120.300 -0.011 0.000 2.720 415 Y HA 0.488 5.038 4.550 -0.001 0.000 0.268 415 Y C 1.758 177.407 175.900 -0.418 0.000 1.142 415 Y CA -0.275 57.704 58.100 -0.201 0.000 1.193 415 Y CB -0.925 37.373 38.460 -0.270 0.000 1.176 415 Y HN 0.146 nan 8.280 nan 0.000 0.542 416 A N 1.142 123.748 122.820 -0.357 0.000 1.927 416 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 416 A C -0.434 176.871 177.584 -0.466 0.000 1.185 416 A CA 1.780 53.570 52.037 -0.412 0.000 0.639 416 A CB -1.409 17.333 19.000 -0.431 0.000 0.820 416 A HN 0.285 nan 8.150 nan 0.000 0.451 417 P HA 0.048 nan 4.420 nan 0.000 0.245 417 P C 0.478 177.548 177.300 -0.383 0.000 1.212 417 P CA 1.060 63.910 63.100 -0.417 0.000 0.774 417 P CB -0.421 31.063 31.700 -0.360 0.000 0.999 418 T N -2.695 111.620 114.554 -0.399 0.000 2.868 418 T HA 0.165 4.514 4.350 -0.001 0.000 0.292 418 T C 1.091 175.360 174.700 -0.718 0.000 1.028 418 T CA -0.696 61.118 62.100 -0.477 0.000 1.059 418 T CB 0.731 69.136 68.868 -0.771 0.000 0.991 418 T HN -0.183 nan 8.240 nan 0.000 0.531 419 L N 1.276 121.921 121.223 -0.963 0.000 2.046 419 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 419 L C 2.311 178.847 176.870 -0.557 0.000 1.077 419 L CA 1.578 55.803 54.840 -1.026 0.000 0.747 419 L CB -0.838 40.527 42.059 -1.156 0.000 0.896 419 L HN 0.910 nan 8.230 nan 0.000 0.432 420 W N -1.193 119.889 121.300 -0.364 0.000 2.494 420 W HA 0.192 4.852 4.660 -0.001 0.000 0.286 420 W C 1.961 178.346 176.519 -0.223 0.000 1.218 420 W CA 0.603 57.781 57.345 -0.280 0.000 1.313 420 W CB -1.213 28.119 29.460 -0.213 0.000 1.105 420 W HN 0.273 nan 8.180 nan 0.000 0.561 421 A N 1.914 124.268 122.820 -0.776 0.000 1.930 421 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 421 A C 2.237 179.664 177.584 -0.263 0.000 1.175 421 A CA 1.523 53.268 52.037 -0.486 0.000 0.627 421 A CB -0.677 17.892 19.000 -0.718 0.000 0.815 421 A HN 0.300 nan 8.150 nan 0.000 0.443 422 R N -1.081 119.176 120.500 -0.405 0.000 2.062 422 R HA 0.099 4.438 4.340 -0.001 0.000 0.226 422 R C 2.226 178.333 176.300 -0.322 0.000 1.125 422 R CA 1.564 57.432 56.100 -0.387 0.000 0.966 422 R CB -0.310 29.605 30.300 -0.642 0.000 0.861 422 R HN 0.482 nan 8.270 nan 0.000 0.433 423 M N -0.253 119.058 119.600 -0.481 0.000 2.288 423 M HA -0.015 4.465 4.480 -0.001 0.000 0.266 423 M C 1.849 178.100 176.300 -0.082 0.000 1.072 423 M CA 1.502 56.634 55.300 -0.280 0.000 1.132 423 M CB 0.136 32.540 32.600 -0.327 0.000 1.386 423 M HN 0.134 nan 8.290 nan 0.000 0.432 424 I N -0.863 119.520 120.570 -0.312 0.000 3.132 424 I HA -0.090 4.080 4.170 -0.001 0.000 0.255 424 I C 2.053 178.028 176.117 -0.236 0.000 1.118 424 I CA 0.279 61.147 61.300 -0.719 0.000 1.463 424 I CB -0.176 37.322 38.000 -0.836 0.000 1.356 424 I HN 0.109 nan 8.210 nan 0.000 0.463 425 L N 0.300 121.558 121.223 0.059 0.000 2.017 425 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 425 L C 2.656 179.819 176.870 0.488 0.000 1.073 425 L CA 1.648 56.706 54.840 0.364 0.000 0.745 425 L CB -0.427 41.875 42.059 0.406 0.000 0.894 425 L HN 0.285 nan 8.230 nan 0.000 0.432 426 M N -0.990 118.851 119.600 0.401 0.000 2.099 426 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 426 M C 2.339 179.100 176.300 0.769 0.000 1.067 426 M CA 1.921 57.553 55.300 0.554 0.000 1.124 426 M CB -0.586 32.144 32.600 0.216 0.000 1.353 426 M HN 0.229 nan 8.290 nan 0.000 0.410 427 T N -1.197 113.783 114.554 0.711 0.000 2.652 427 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 427 T C 1.665 176.666 174.700 0.501 0.000 1.039 427 T CA 1.950 64.474 62.100 0.706 0.000 1.153 427 T CB -0.525 68.792 68.868 0.749 0.000 0.863 427 T HN 0.459 nan 8.240 nan 0.000 0.428 428 H N 0.236 119.481 119.070 0.292 0.000 2.293 428 H HA -0.005 4.550 4.556 -0.001 0.000 0.300 428 H C 1.802 177.004 175.328 -0.210 0.000 1.082 428 H CA 1.644 57.728 56.048 0.060 0.000 1.308 428 H CB -0.460 29.204 29.762 -0.163 0.000 1.375 428 H HN 0.355 nan 8.280 nan 0.000 0.495 429 F N -1.109 118.788 119.950 -0.089 0.000 2.234 429 F HA 0.000 4.527 4.527 -0.001 0.000 0.296 429 F C 2.005 177.611 175.800 -0.323 0.000 1.089 429 F CA 0.536 58.233 58.000 -0.504 0.000 1.343 429 F CB -0.547 37.714 39.000 -1.231 0.000 1.040 429 F HN 0.132 nan 8.300 nan 0.000 0.498 430 F N -0.367 119.662 119.950 0.131 0.000 2.171 430 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 430 F C 2.771 178.591 175.800 0.033 0.000 1.090 430 F CA 1.630 59.727 58.000 0.161 0.000 1.293 430 F CB -1.004 38.204 39.000 0.346 0.000 1.013 430 F HN -0.087 nan 8.300 nan 0.000 0.486 431 S N 0.373 116.145 115.700 0.121 0.000 2.359 431 S HA -0.188 4.281 4.470 -0.001 0.000 0.224 431 S C 2.113 176.656 174.600 -0.096 0.000 1.035 431 S CA 1.533 59.726 58.200 -0.012 0.000 1.018 431 S CB -0.470 62.708 63.200 -0.036 0.000 0.876 431 S HN 0.324 nan 8.310 nan 0.000 0.448 432 I N 1.267 121.707 120.570 -0.216 0.000 2.202 432 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 432 I C 2.180 178.236 176.117 -0.101 0.000 1.091 432 I CA 1.030 62.203 61.300 -0.211 0.000 1.368 432 I CB -0.323 37.472 38.000 -0.340 0.000 1.058 432 I HN 0.307 nan 8.210 nan 0.000 0.410 433 L N 0.048 121.217 121.223 -0.089 0.000 2.141 433 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 433 L C 2.546 179.421 176.870 0.008 0.000 1.094 433 L CA 1.193 56.011 54.840 -0.037 0.000 0.763 433 L CB -0.544 41.458 42.059 -0.096 0.000 0.908 433 L HN 0.296 nan 8.230 nan 0.000 0.437 434 L N 0.022 121.263 121.223 0.029 0.000 1.970 434 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 434 L C 2.921 179.800 176.870 0.015 0.000 1.071 434 L CA 1.537 56.404 54.840 0.045 0.000 0.751 434 L CB -0.650 41.440 42.059 0.052 0.000 0.889 434 L HN 0.227 nan 8.230 nan 0.000 0.432 435 A N -1.017 121.798 122.820 -0.009 0.000 1.917 435 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 435 A C 2.080 179.661 177.584 -0.006 0.000 1.182 435 A CA 1.683 53.709 52.037 -0.017 0.000 0.633 435 A CB -0.417 18.559 19.000 -0.040 0.000 0.819 435 A HN 0.492 nan 8.150 nan 0.000 0.448 436 Q N -0.934 118.865 119.800 -0.000 0.000 2.403 436 Q HA 0.093 4.432 4.340 -0.001 0.000 0.203 436 Q C -0.298 175.718 176.000 0.028 0.000 0.932 436 Q CA 0.347 56.160 55.803 0.016 0.000 0.945 436 Q CB -0.097 28.657 28.738 0.028 0.000 1.045 436 Q HN 0.782 nan 8.270 nan 0.000 0.511 437 E N 0.882 121.099 120.200 0.027 0.000 2.246 437 E HA -0.247 4.102 4.350 -0.001 0.000 0.173 437 E C -0.327 176.299 176.600 0.044 0.000 1.532 437 E CA 0.275 56.696 56.400 0.036 0.000 0.672 437 E CB -0.727 28.991 29.700 0.031 0.000 1.078 437 E HN 0.349 nan 8.360 nan 0.000 0.338 438 Q N 0.289 120.119 119.800 0.049 0.000 2.084 438 Q HA 0.090 4.429 4.340 -0.001 0.000 0.230 438 Q C 0.956 176.994 176.000 0.063 0.000 0.806 438 Q CA -0.529 55.309 55.803 0.060 0.000 1.083 438 Q CB 0.513 29.295 28.738 0.073 0.000 1.208 438 Q HN 0.269 nan 8.270 nan 0.000 0.462 439 L N 1.198 122.459 121.223 0.063 0.000 2.079 439 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 439 L C 1.666 178.588 176.870 0.086 0.000 1.081 439 L CA 2.011 56.896 54.840 0.074 0.000 0.752 439 L CB -0.326 41.804 42.059 0.119 0.000 0.896 439 L HN 0.334 nan 8.230 nan 0.000 0.433 440 E N -1.064 119.184 120.200 0.079 0.000 2.479 440 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 440 E C 0.725 177.366 176.600 0.068 0.000 1.049 440 E CA -0.168 56.277 56.400 0.075 0.000 0.870 440 E CB 0.265 30.004 29.700 0.065 0.000 0.944 440 E HN 0.266 nan 8.360 nan 0.000 0.492 441 K N 2.123 122.564 120.400 0.070 0.000 2.312 441 K HA 0.300 4.620 4.320 -0.001 0.000 0.287 441 K C -0.447 176.196 176.600 0.072 0.000 1.062 441 K CA -0.255 56.072 56.287 0.067 0.000 0.934 441 K CB 0.789 33.329 32.500 0.066 0.000 1.027 441 K HN -0.063 nan 8.250 nan 0.000 0.478 442 A N 5.326 128.185 122.820 0.065 0.000 2.511 442 A HA 0.255 4.574 4.320 -0.001 0.000 0.242 442 A C -0.421 177.197 177.584 0.056 0.000 1.069 442 A CA -0.061 52.014 52.037 0.064 0.000 0.763 442 A CB 0.078 19.120 19.000 0.069 0.000 1.001 442 A HN 0.762 nan 8.150 nan 0.000 0.498 443 L N 2.160 123.403 121.223 0.033 0.000 2.362 443 L HA 0.371 4.710 4.340 -0.001 0.000 0.271 443 L C -0.794 176.061 176.870 -0.025 0.000 1.002 443 L CA -0.992 53.850 54.840 0.003 0.000 0.818 443 L CB 2.021 44.058 42.059 -0.036 0.000 1.298 443 L HN 0.581 nan 8.230 nan 0.000 0.420 444 D N 1.505 121.899 120.400 -0.010 0.000 2.304 444 D HA 0.457 5.097 4.640 -0.001 0.000 0.250 444 D C -0.478 175.773 176.300 -0.080 0.000 1.107 444 D CA 0.104 54.104 54.000 -0.000 0.000 0.885 444 D CB 1.233 42.061 40.800 0.046 0.000 1.192 444 D HN 0.607 nan 8.370 nan 0.000 0.436 445 C N 0.662 119.916 119.300 -0.078 0.000 3.241 445 C HA 0.674 5.134 4.460 -0.001 0.000 0.312 445 C C -1.121 173.825 174.990 -0.074 0.000 1.350 445 C CA -0.878 58.062 59.018 -0.130 0.000 1.415 445 C CB 1.185 28.789 27.740 -0.228 0.000 1.770 445 C HN 0.517 nan 8.230 nan 0.000 0.466 446 Q N 0.702 120.450 119.800 -0.087 0.000 2.333 446 Q HA 0.772 5.112 4.340 -0.001 0.000 0.267 446 Q C -1.316 174.629 176.000 -0.091 0.000 1.012 446 Q CA -0.356 55.417 55.803 -0.051 0.000 0.824 446 Q CB 2.315 31.030 28.738 -0.039 0.000 1.290 446 Q HN 0.721 nan 8.270 nan 0.000 0.449 447 I N 2.542 123.055 120.570 -0.096 0.000 2.447 447 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 447 I C -0.998 175.083 176.117 -0.060 0.000 1.023 447 I CA -0.757 60.391 61.300 -0.253 0.000 1.083 447 I CB 1.177 38.739 38.000 -0.730 0.000 1.245 447 I HN 0.626 nan 8.210 nan 0.000 0.434 448 Y N 5.223 125.531 120.300 0.014 0.000 3.396 448 Y HA -0.259 4.291 4.550 -0.001 0.000 0.214 448 Y C 1.515 177.352 175.900 -0.106 0.000 1.203 448 Y CA 1.093 59.175 58.100 -0.030 0.000 1.401 448 Y CB -2.008 36.421 38.460 -0.050 0.000 1.409 448 Y HN 0.996 nan 8.280 nan 0.000 0.594 449 G N -2.177 106.680 108.800 0.094 0.000 2.284 449 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.247 449 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.247 449 G C 0.516 175.411 174.900 -0.008 0.000 1.012 449 G CA 0.190 45.311 45.100 0.034 0.000 0.618 449 G HN 1.569 nan 8.290 nan 0.000 0.521 450 A N -0.247 122.561 122.820 -0.020 0.000 2.354 450 A HA 0.608 4.928 4.320 -0.001 0.000 0.269 450 A C 0.718 178.097 177.584 -0.341 0.000 1.109 450 A CA 0.468 52.323 52.037 -0.303 0.000 0.800 450 A CB 0.565 19.242 19.000 -0.538 0.000 1.045 450 A HN 1.054 nan 8.150 nan 0.000 0.489 451 C N 1.356 120.386 119.300 -0.450 0.000 2.388 451 C HA 0.638 5.098 4.460 -0.001 0.000 0.362 451 C C -0.519 174.078 174.990 -0.655 0.000 1.266 451 C CA -0.218 58.618 59.018 -0.303 0.000 2.028 451 C CB -1.261 26.451 27.740 -0.047 0.000 2.440 451 C HN 0.693 nan 8.230 nan 0.000 0.547 452 Y N 0.564 120.690 120.300 -0.290 0.000 2.462 452 Y HA 0.461 5.011 4.550 -0.001 0.000 0.346 452 Y C 0.345 176.147 175.900 -0.164 0.000 0.976 452 Y CA -0.421 57.474 58.100 -0.341 0.000 1.044 452 Y CB 1.604 39.809 38.460 -0.426 0.000 1.230 452 Y HN 0.576 nan 8.280 nan 0.000 0.455 453 S N 3.856 119.568 115.700 0.021 0.000 2.422 453 S HA 0.707 5.177 4.470 -0.001 0.000 0.298 453 S C -0.908 173.748 174.600 0.092 0.000 1.118 453 S CA -0.285 57.971 58.200 0.094 0.000 1.083 453 S CB -0.424 62.871 63.200 0.159 0.000 0.971 453 S HN 0.538 nan 8.310 nan 0.000 0.478 454 I N 3.938 124.546 120.570 0.064 0.000 2.582 454 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 454 I C -0.303 175.847 176.117 0.054 0.000 1.066 454 I CA -0.631 60.712 61.300 0.072 0.000 1.053 454 I CB 2.268 40.305 38.000 0.061 0.000 1.241 454 I HN 0.556 nan 8.210 nan 0.000 0.421 455 E N 6.996 127.242 120.200 0.077 0.000 2.194 455 E HA 0.180 4.530 4.350 -0.001 0.000 0.284 455 E C -1.815 174.849 176.600 0.106 0.000 1.035 455 E CA -1.570 54.880 56.400 0.083 0.000 0.836 455 E CB 1.122 30.873 29.700 0.084 0.000 1.070 455 E HN 0.316 nan 8.360 nan 0.000 0.401 456 P HA -0.185 nan 4.420 nan 0.000 0.218 456 P C 0.939 178.407 177.300 0.280 0.000 1.146 456 P CA 1.058 64.255 63.100 0.162 0.000 0.813 456 P CB 0.234 31.966 31.700 0.054 0.000 0.778 457 L N -0.950 120.404 121.223 0.218 0.000 2.362 457 L HA -0.105 4.235 4.340 -0.001 0.000 0.219 457 L C 1.030 178.007 176.870 0.177 0.000 1.134 457 L CA 1.168 56.149 54.840 0.235 0.000 0.807 457 L CB -0.554 41.604 42.059 0.166 0.000 0.927 457 L HN -0.020 nan 8.230 nan 0.000 0.447 458 D N -0.543 119.947 120.400 0.149 0.000 2.339 458 D HA 0.036 4.676 4.640 -0.001 0.000 0.217 458 D C 2.190 178.559 176.300 0.116 0.000 1.050 458 D CA 0.174 54.234 54.000 0.099 0.000 0.856 458 D CB 0.350 41.193 40.800 0.071 0.000 0.922 458 D HN 0.246 nan 8.370 nan 0.000 0.518 459 L N 0.997 122.337 121.223 0.195 0.000 2.013 459 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 459 L C -0.433 176.550 176.870 0.188 0.000 1.073 459 L CA 1.606 56.577 54.840 0.220 0.000 0.753 459 L CB -1.512 40.755 42.059 0.347 0.000 0.890 459 L HN 0.049 nan 8.230 nan 0.000 0.432 460 P HA -0.230 nan 4.420 nan 0.000 0.215 460 P C 1.480 178.837 177.300 0.095 0.000 1.157 460 P CA 1.448 64.590 63.100 0.069 0.000 0.874 460 P CB -0.163 31.415 31.700 -0.202 0.000 0.790 461 Q N -0.440 119.353 119.800 -0.012 0.000 2.123 461 Q HA -0.081 4.259 4.340 -0.001 0.000 0.199 461 Q C 2.151 178.136 176.000 -0.024 0.000 0.966 461 Q CA 1.372 57.154 55.803 -0.036 0.000 0.845 461 Q CB -1.268 27.427 28.738 -0.072 0.000 0.907 461 Q HN 0.262 nan 8.270 nan 0.000 0.439 462 I N 1.163 121.724 120.570 -0.014 0.000 2.208 462 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 462 I C 2.455 178.563 176.117 -0.015 0.000 1.097 462 I CA 1.289 62.547 61.300 -0.071 0.000 1.363 462 I CB -0.243 37.746 38.000 -0.018 0.000 1.051 462 I HN 0.117 nan 8.210 nan 0.000 0.413 463 I N 0.230 120.858 120.570 0.098 0.000 2.286 463 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 463 I C 2.629 178.755 176.117 0.014 0.000 1.104 463 I CA 1.242 62.614 61.300 0.121 0.000 1.397 463 I CB -0.367 37.711 38.000 0.130 0.000 1.072 463 I HN 0.274 nan 8.210 nan 0.000 0.417 464 E N 1.124 121.362 120.200 0.065 0.000 2.058 464 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 464 E C 2.371 178.951 176.600 -0.032 0.000 0.997 464 E CA 1.157 57.579 56.400 0.037 0.000 0.801 464 E CB 0.103 29.872 29.700 0.115 0.000 0.746 464 E HN 0.264 nan 8.360 nan 0.000 0.450 465 R N 0.031 120.493 120.500 -0.063 0.000 2.096 465 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 465 R C 2.412 178.628 176.300 -0.140 0.000 1.127 465 R CA 0.864 56.898 56.100 -0.110 0.000 0.968 465 R CB -0.313 29.887 30.300 -0.166 0.000 0.861 465 R HN 0.358 nan 8.270 nan 0.000 0.440 466 L N -1.260 119.858 121.223 -0.174 0.000 2.253 466 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 466 L C 1.787 178.374 176.870 -0.471 0.000 1.078 466 L CA 0.743 55.394 54.840 -0.315 0.000 0.805 466 L CB -0.199 41.648 42.059 -0.354 0.000 0.963 466 L HN 0.214 nan 8.230 nan 0.000 0.459 467 H N -0.602 118.386 119.070 -0.136 0.000 2.874 467 H HA 0.298 4.853 4.556 -0.001 0.000 0.264 467 H C 0.938 176.173 175.328 -0.156 0.000 1.007 467 H CA 0.776 56.729 56.048 -0.159 0.000 1.207 467 H CB 1.080 30.716 29.762 -0.209 0.000 1.487 467 H HN 0.278 nan 8.280 nan 0.000 0.505 468 G N 1.000 109.769 108.800 -0.052 0.000 2.795 468 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.664 468 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.664 468 G C 0.675 175.517 174.900 -0.096 0.000 1.381 468 G CA -0.149 44.921 45.100 -0.049 0.000 0.853 468 G HN 0.232 nan 8.290 nan 0.000 0.545 469 L N 1.037 122.261 121.223 0.002 0.000 2.362 469 L HA -0.062 4.278 4.340 -0.001 0.000 0.219 469 L C 3.156 180.044 176.870 0.029 0.000 1.134 469 L CA 1.918 56.824 54.840 0.109 0.000 0.807 469 L CB -0.490 41.699 42.059 0.217 0.000 0.927 469 L HN 0.882 nan 8.230 nan 0.000 0.447 470 S N 0.144 115.819 115.700 -0.041 0.000 2.419 470 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 470 S C 2.128 176.640 174.600 -0.147 0.000 1.016 470 S CA 0.807 58.972 58.200 -0.060 0.000 0.974 470 S CB -0.366 62.796 63.200 -0.065 0.000 0.786 470 S HN 0.367 nan 8.310 nan 0.000 0.492 471 A N 0.575 123.213 122.820 -0.303 0.000 2.125 471 A HA 0.146 4.466 4.320 -0.001 0.000 0.219 471 A C 1.482 178.844 177.584 -0.371 0.000 1.156 471 A CA 1.002 52.779 52.037 -0.434 0.000 0.671 471 A CB -0.825 17.811 19.000 -0.607 0.000 0.794 471 A HN 0.600 nan 8.150 nan 0.000 0.459 472 F N -1.178 118.782 119.950 0.016 0.000 2.749 472 F HA 0.220 4.747 4.527 -0.001 0.000 0.300 472 F C 1.957 177.800 175.800 0.073 0.000 1.103 472 F CA 0.448 58.486 58.000 0.063 0.000 1.342 472 F CB 0.062 39.132 39.000 0.117 0.000 1.098 472 F HN 0.078 nan 8.300 nan 0.000 0.586 473 S N -0.578 115.215 115.700 0.155 0.000 2.578 473 S HA 0.306 4.776 4.470 -0.001 0.000 0.228 473 S C 0.577 175.222 174.600 0.076 0.000 1.022 473 S CA -0.263 58.017 58.200 0.134 0.000 0.967 473 S CB 0.293 63.560 63.200 0.111 0.000 0.914 473 S HN -0.005 nan 8.310 nan 0.000 0.515 474 L N 3.698 124.881 121.223 -0.066 0.000 2.499 474 L HA 0.193 4.533 4.340 -0.001 0.000 0.273 474 L C 0.414 177.118 176.870 -0.276 0.000 1.195 474 L CA 0.413 55.082 54.840 -0.285 0.000 0.882 474 L CB -0.003 41.783 42.059 -0.455 0.000 1.133 474 L HN 0.517 nan 8.230 nan 0.000 0.483 475 H N -1.062 117.780 119.070 -0.381 0.000 2.942 475 H HA 0.422 4.978 4.556 -0.001 0.000 0.316 475 H C -0.186 174.939 175.328 -0.339 0.000 1.323 475 H CA -0.980 54.889 56.048 -0.298 0.000 1.144 475 H CB 1.045 30.760 29.762 -0.079 0.000 1.866 475 H HN 0.391 nan 8.280 nan 0.000 0.545 476 S N -0.455 115.255 115.700 0.017 0.000 3.484 476 S HA -0.236 4.234 4.470 -0.001 0.000 0.384 476 S C -0.596 173.993 174.600 -0.018 0.000 0.932 476 S CA 0.465 58.680 58.200 0.025 0.000 1.293 476 S CB -2.527 60.644 63.200 -0.049 0.000 0.919 476 S HN 0.520 nan 8.310 nan 0.000 0.540 477 Y N 1.658 122.001 120.300 0.072 0.000 2.459 477 Y HA 0.253 4.802 4.550 -0.001 0.000 0.349 477 Y C 1.443 177.409 175.900 0.109 0.000 1.266 477 Y CA 0.485 58.638 58.100 0.088 0.000 1.483 477 Y CB 0.353 38.852 38.460 0.064 0.000 1.362 477 Y HN 0.554 nan 8.280 nan 0.000 0.628 478 S N 1.160 117.034 115.700 0.289 0.000 2.580 478 S HA 0.177 4.646 4.470 -0.001 0.000 0.274 478 S C -2.039 172.652 174.600 0.152 0.000 1.329 478 S CA -1.180 57.129 58.200 0.181 0.000 1.036 478 S CB 1.354 64.639 63.200 0.141 0.000 0.919 478 S HN 0.415 nan 8.310 nan 0.000 0.515 479 P HA -0.003 nan 4.420 nan 0.000 0.216 479 P C 1.701 179.048 177.300 0.077 0.000 1.150 479 P CA 1.645 64.797 63.100 0.088 0.000 0.837 479 P CB -0.420 31.322 31.700 0.069 0.000 0.786 480 G N -0.207 108.636 108.800 0.071 0.000 2.422 480 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 480 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 480 G C 1.662 176.598 174.900 0.059 0.000 1.146 480 G CA 0.840 45.973 45.100 0.054 0.000 0.769 480 G HN 0.272 nan 8.290 nan 0.000 0.547 481 E N 0.681 120.935 120.200 0.091 0.000 2.046 481 E HA -0.004 4.346 4.350 -0.001 0.000 0.190 481 E C 2.447 179.099 176.600 0.087 0.000 0.982 481 E CA 0.597 57.062 56.400 0.107 0.000 0.800 481 E CB -0.387 29.427 29.700 0.190 0.000 0.756 481 E HN 0.468 nan 8.360 nan 0.000 0.449 482 I N 0.716 121.344 120.570 0.098 0.000 2.208 482 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 482 I C 1.903 178.052 176.117 0.053 0.000 1.097 482 I CA 1.385 62.730 61.300 0.074 0.000 1.363 482 I CB -0.428 37.630 38.000 0.097 0.000 1.051 482 I HN 0.156 nan 8.210 nan 0.000 0.413 483 N N 0.486 119.217 118.700 0.052 0.000 2.188 483 N HA -0.176 4.563 4.740 -0.001 0.000 0.184 483 N C 1.889 177.412 175.510 0.021 0.000 1.018 483 N CA 0.947 54.019 53.050 0.037 0.000 0.858 483 N CB -0.209 38.299 38.487 0.036 0.000 0.989 483 N HN 0.222 nan 8.380 nan 0.000 0.426 484 R N 0.286 120.794 120.500 0.014 0.000 2.075 484 R HA -0.033 4.307 4.340 -0.001 0.000 0.232 484 R C 1.599 177.877 176.300 -0.036 0.000 1.126 484 R CA 1.022 57.113 56.100 -0.015 0.000 0.963 484 R CB -0.268 30.016 30.300 -0.026 0.000 0.858 484 R HN 0.003 nan 8.270 nan 0.000 0.435 485 V N 1.247 121.147 119.914 -0.024 0.000 2.295 485 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 485 V C 2.522 178.610 176.094 -0.011 0.000 1.049 485 V CA 2.029 64.306 62.300 -0.038 0.000 1.024 485 V CB -0.853 30.977 31.823 0.011 0.000 0.648 485 V HN 0.573 nan 8.190 nan 0.000 0.447 486 A N -0.363 122.468 122.820 0.018 0.000 1.933 486 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 486 A C 2.575 180.177 177.584 0.030 0.000 1.175 486 A CA 2.247 54.306 52.037 0.037 0.000 0.628 486 A CB -0.763 18.265 19.000 0.047 0.000 0.814 486 A HN 0.547 nan 8.150 nan 0.000 0.444 487 S N -1.190 114.520 115.700 0.017 0.000 2.383 487 S HA -0.193 4.276 4.470 -0.001 0.000 0.227 487 S C 2.065 176.672 174.600 0.012 0.000 1.026 487 S CA 1.591 59.801 58.200 0.016 0.000 0.981 487 S CB -0.979 62.225 63.200 0.008 0.000 0.818 487 S HN 0.777 nan 8.310 nan 0.000 0.472 488 C N 1.232 120.524 119.300 -0.013 0.000 2.457 488 C HA 0.186 4.645 4.460 -0.001 0.000 0.278 488 C C 2.513 177.505 174.990 0.004 0.000 1.309 488 C CA 0.586 59.587 59.018 -0.027 0.000 1.735 488 C CB -1.708 25.973 27.740 -0.098 0.000 1.992 488 C HN 0.692 nan 8.230 nan 0.000 0.493 489 L N 0.376 121.609 121.223 0.017 0.000 2.083 489 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 489 L C 3.065 179.974 176.870 0.065 0.000 1.083 489 L CA 1.520 56.391 54.840 0.052 0.000 0.752 489 L CB -0.898 41.212 42.059 0.086 0.000 0.899 489 L HN 0.350 nan 8.230 nan 0.000 0.433 490 R N 0.540 121.080 120.500 0.067 0.000 2.083 490 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 490 R C 2.382 178.769 176.300 0.145 0.000 1.137 490 R CA 1.766 57.921 56.100 0.092 0.000 0.951 490 R CB -0.299 30.044 30.300 0.072 0.000 0.851 490 R HN 0.289 nan 8.270 nan 0.000 0.434 491 K N 0.481 120.948 120.400 0.111 0.000 2.032 491 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 491 K C 1.658 178.393 176.600 0.225 0.000 1.048 491 K CA 1.426 57.790 56.287 0.128 0.000 0.927 491 K CB 0.027 32.568 32.500 0.068 0.000 0.712 491 K HN 0.003 nan 8.250 nan 0.000 0.441 492 L N -0.319 121.001 121.223 0.162 0.000 2.446 492 L HA 0.213 4.553 4.340 -0.001 0.000 0.219 492 L C 1.074 177.954 176.870 0.016 0.000 1.116 492 L CA 1.317 56.245 54.840 0.147 0.000 0.844 492 L CB 0.112 42.222 42.059 0.084 0.000 0.970 492 L HN 0.530 nan 8.230 nan 0.000 0.457 493 G N -0.013 108.732 108.800 -0.091 0.000 2.204 493 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 493 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 493 G C 0.050 174.847 174.900 -0.172 0.000 1.062 493 G CA 0.110 44.938 45.100 -0.454 0.000 0.798 493 G HN 0.088 nan 8.290 nan 0.000 0.496 494 V N 0.749 120.660 119.914 -0.006 0.000 2.583 494 V HA 0.386 4.506 4.120 -0.001 0.000 0.287 494 V C -1.129 175.056 176.094 0.151 0.000 1.051 494 V CA -1.464 60.910 62.300 0.124 0.000 1.010 494 V CB 1.325 33.257 31.823 0.182 0.000 0.988 494 V HN 0.201 nan 8.190 nan 0.000 0.478 495 P HA 0.053 nan 4.420 nan 0.000 0.264 495 P C -2.389 175.033 177.300 0.203 0.000 1.179 495 P CA -0.479 62.645 63.100 0.041 0.000 0.763 495 P CB -0.226 31.303 31.700 -0.285 0.000 0.806 496 P HA 0.025 nan 4.420 nan 0.000 0.271 496 P C 0.970 178.437 177.300 0.278 0.000 1.233 496 P CA 0.032 63.234 63.100 0.169 0.000 0.789 496 P CB 0.688 32.441 31.700 0.088 0.000 0.951 497 L N 0.673 122.069 121.223 0.288 0.000 2.079 497 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 497 L C 2.839 179.901 176.870 0.320 0.000 1.081 497 L CA 1.871 56.923 54.840 0.352 0.000 0.752 497 L CB -0.855 41.331 42.059 0.212 0.000 0.896 497 L HN 0.465 nan 8.230 nan 0.000 0.433 498 R N -0.374 120.246 120.500 0.200 0.000 2.127 498 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 498 R C 1.984 178.365 176.300 0.135 0.000 1.134 498 R CA 1.416 57.611 56.100 0.158 0.000 0.975 498 R CB -1.070 29.282 30.300 0.086 0.000 0.865 498 R HN 0.145 nan 8.270 nan 0.000 0.447 499 V N 0.525 120.472 119.914 0.054 0.000 2.358 499 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 499 V C 1.908 177.973 176.094 -0.049 0.000 1.047 499 V CA 1.719 63.969 62.300 -0.083 0.000 1.035 499 V CB -0.613 31.045 31.823 -0.276 0.000 0.658 499 V HN 0.389 nan 8.190 nan 0.000 0.452 500 W N 0.275 121.682 121.300 0.179 0.000 2.388 500 W HA -0.116 4.544 4.660 -0.001 0.000 0.294 500 W C 2.687 179.407 176.519 0.335 0.000 1.212 500 W CA 1.437 58.926 57.345 0.241 0.000 1.271 500 W CB -0.297 29.305 29.460 0.237 0.000 1.126 500 W HN 0.095 nan 8.180 nan 0.000 0.535 501 R N -0.114 120.713 120.500 0.546 0.000 2.073 501 R HA -0.245 4.095 4.340 -0.001 0.000 0.234 501 R C 2.067 178.505 176.300 0.229 0.000 1.134 501 R CA 2.220 58.602 56.100 0.471 0.000 0.952 501 R CB -0.868 29.676 30.300 0.407 0.000 0.850 501 R HN 0.210 nan 8.270 nan 0.000 0.433 502 H N 0.341 119.472 119.070 0.101 0.000 2.290 502 H HA -0.041 4.514 4.556 -0.001 0.000 0.298 502 H C 2.102 177.420 175.328 -0.018 0.000 1.087 502 H CA 2.382 58.436 56.048 0.011 0.000 1.291 502 H CB 0.060 29.813 29.762 -0.015 0.000 1.369 502 H HN 0.183 nan 8.280 nan 0.000 0.492 503 R N -0.329 120.207 120.500 0.061 0.000 2.091 503 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 503 R C 2.495 178.765 176.300 -0.051 0.000 1.136 503 R CA 1.087 57.183 56.100 -0.007 0.000 0.959 503 R CB -0.366 29.966 30.300 0.053 0.000 0.856 503 R HN 0.396 nan 8.270 nan 0.000 0.437 504 A N 1.096 123.929 122.820 0.022 0.000 1.969 504 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 504 A C 2.067 179.394 177.584 -0.429 0.000 1.169 504 A CA 1.075 53.006 52.037 -0.175 0.000 0.635 504 A CB -0.267 18.728 19.000 -0.007 0.000 0.810 504 A HN 0.212 nan 8.150 nan 0.000 0.445 505 R N -0.570 119.732 120.500 -0.329 0.000 2.081 505 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 505 R C 2.640 178.757 176.300 -0.304 0.000 1.131 505 R CA 1.466 57.374 56.100 -0.320 0.000 0.960 505 R CB -0.416 29.725 30.300 -0.266 0.000 0.856 505 R HN 0.549 nan 8.270 nan 0.000 0.436 506 S N 0.218 115.742 115.700 -0.293 0.000 2.343 506 S HA -0.120 4.350 4.470 -0.001 0.000 0.219 506 S C 2.046 176.497 174.600 -0.249 0.000 1.033 506 S CA 1.477 59.533 58.200 -0.241 0.000 1.014 506 S CB -0.238 62.838 63.200 -0.208 0.000 0.915 506 S HN 0.122 nan 8.310 nan 0.000 0.435 507 V N 2.677 122.405 119.914 -0.309 0.000 2.324 507 V HA -0.197 3.922 4.120 -0.001 0.000 0.250 507 V C 2.727 178.527 176.094 -0.488 0.000 1.060 507 V CA 2.371 64.443 62.300 -0.379 0.000 1.042 507 V CB -0.930 30.609 31.823 -0.474 0.000 0.650 507 V HN 0.516 nan 8.190 nan 0.000 0.450 508 R N 0.250 120.380 120.500 -0.617 0.000 2.073 508 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 508 R C 2.295 178.466 176.300 -0.216 0.000 1.134 508 R CA 1.772 57.613 56.100 -0.431 0.000 0.952 508 R CB -0.447 29.640 30.300 -0.355 0.000 0.850 508 R HN 0.478 nan 8.270 nan 0.000 0.433 509 A N 1.022 123.723 122.820 -0.198 0.000 1.898 509 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 509 A C 2.165 179.691 177.584 -0.097 0.000 1.181 509 A CA 1.287 53.246 52.037 -0.130 0.000 0.620 509 A CB -0.382 18.541 19.000 -0.128 0.000 0.819 509 A HN 0.373 nan 8.150 nan 0.000 0.442 510 R N -0.463 119.973 120.500 -0.106 0.000 2.105 510 R HA -0.071 4.269 4.340 -0.001 0.000 0.239 510 R C 1.985 178.268 176.300 -0.028 0.000 1.135 510 R CA 1.524 57.586 56.100 -0.063 0.000 0.967 510 R CB -0.526 29.737 30.300 -0.062 0.000 0.861 510 R HN 0.496 nan 8.270 nan 0.000 0.442 511 L N 0.321 121.525 121.223 -0.033 0.000 2.044 511 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 511 L C 2.329 179.210 176.870 0.018 0.000 1.075 511 L CA 1.069 55.924 54.840 0.026 0.000 0.747 511 L CB -0.410 41.678 42.059 0.048 0.000 0.903 511 L HN 0.160 nan 8.230 nan 0.000 0.435 512 L N -0.768 120.447 121.223 -0.014 0.000 2.043 512 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 512 L C 2.691 179.557 176.870 -0.006 0.000 1.075 512 L CA 1.304 56.136 54.840 -0.012 0.000 0.752 512 L CB -0.624 41.413 42.059 -0.036 0.000 0.891 512 L HN 0.204 nan 8.230 nan 0.000 0.432 513 S N -0.789 114.903 115.700 -0.014 0.000 2.420 513 S HA -0.207 4.263 4.470 -0.001 0.000 0.237 513 S C 1.872 176.475 174.600 0.005 0.000 1.023 513 S CA 1.069 59.263 58.200 -0.009 0.000 0.991 513 S CB -0.215 62.974 63.200 -0.017 0.000 0.792 513 S HN 0.461 nan 8.310 nan 0.000 0.488 514 Q N 0.395 120.205 119.800 0.017 0.000 2.297 514 Q HA 0.144 4.483 4.340 -0.001 0.000 0.204 514 Q C 1.374 177.392 176.000 0.031 0.000 0.962 514 Q CA 0.575 56.396 55.803 0.030 0.000 0.879 514 Q CB -0.467 28.302 28.738 0.051 0.000 0.947 514 Q HN 0.572 nan 8.270 nan 0.000 0.462 515 G N 0.046 108.862 108.800 0.027 0.000 2.915 515 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.337 515 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.337 515 G C 0.466 175.389 174.900 0.039 0.000 1.477 515 G CA 0.053 45.169 45.100 0.028 0.000 0.916 515 G HN 0.688 nan 8.290 nan 0.000 0.550 516 G N -0.348 108.474 108.800 0.037 0.000 2.574 516 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.286 516 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.286 516 G C 1.179 176.110 174.900 0.053 0.000 1.212 516 G CA 1.366 46.491 45.100 0.041 0.000 0.979 516 G HN 1.543 nan 8.290 nan 0.000 0.557 517 R N 0.313 120.848 120.500 0.059 0.000 2.091 517 R HA 0.087 4.427 4.340 -0.001 0.000 0.238 517 R C 3.274 179.636 176.300 0.103 0.000 1.136 517 R CA 2.257 58.400 56.100 0.072 0.000 0.959 517 R CB -0.666 29.680 30.300 0.077 0.000 0.856 517 R HN 0.780 nan 8.270 nan 0.000 0.437 518 A N 1.355 124.245 122.820 0.117 0.000 1.917 518 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 518 A C 2.383 180.033 177.584 0.110 0.000 1.182 518 A CA 1.901 54.027 52.037 0.149 0.000 0.633 518 A CB -0.743 18.338 19.000 0.135 0.000 0.819 518 A HN 0.429 nan 8.150 nan 0.000 0.448 519 A N -1.263 121.603 122.820 0.076 0.000 1.969 519 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 519 A C 2.263 179.888 177.584 0.068 0.000 1.169 519 A CA 2.100 54.170 52.037 0.055 0.000 0.635 519 A CB -1.134 17.889 19.000 0.038 0.000 0.810 519 A HN 0.442 nan 8.150 nan 0.000 0.445 520 T N -0.506 114.099 114.554 0.085 0.000 2.746 520 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 520 T C 1.914 176.680 174.700 0.110 0.000 1.039 520 T CA 1.628 63.804 62.100 0.126 0.000 1.142 520 T CB -0.743 68.153 68.868 0.045 0.000 0.866 520 T HN 0.587 nan 8.240 nan 0.000 0.444 521 C N 1.420 120.753 119.300 0.056 0.000 2.413 521 C HA -0.002 4.458 4.460 -0.001 0.000 0.276 521 C C 3.113 178.101 174.990 -0.003 0.000 1.236 521 C CA 0.521 59.521 59.018 -0.029 0.000 1.735 521 C CB -1.603 26.130 27.740 -0.012 0.000 2.031 521 C HN 0.735 nan 8.230 nan 0.000 0.474 522 G N 0.181 109.026 108.800 0.074 0.000 2.459 522 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 522 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 522 G C 1.598 176.533 174.900 0.058 0.000 1.183 522 G CA 1.283 46.451 45.100 0.113 0.000 0.776 522 G HN 0.641 nan 8.290 nan 0.000 0.552 523 K N -0.817 119.583 120.400 0.000 0.000 1.991 523 K HA -0.139 4.181 4.320 -0.001 0.000 0.212 523 K C 2.291 178.729 176.600 -0.269 0.000 1.049 523 K CA 1.584 57.796 56.287 -0.126 0.000 0.932 523 K CB -0.324 32.102 32.500 -0.123 0.000 0.717 523 K HN 0.412 nan 8.250 nan 0.000 0.441 524 Y N 0.628 120.742 120.300 -0.309 0.000 2.201 524 Y HA -0.017 4.532 4.550 -0.001 0.000 0.292 524 Y C 2.049 177.596 175.900 -0.588 0.000 1.119 524 Y CA 0.944 58.662 58.100 -0.637 0.000 1.127 524 Y CB -0.154 37.684 38.460 -1.036 0.000 1.019 524 Y HN -0.031 nan 8.280 nan 0.000 0.514 525 L N -1.736 119.298 121.223 -0.315 0.000 2.201 525 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 525 L C 0.733 177.383 176.870 -0.366 0.000 1.105 525 L CA 1.337 55.970 54.840 -0.344 0.000 0.775 525 L CB -0.359 41.285 42.059 -0.692 0.000 0.913 525 L HN 0.198 nan 8.230 nan 0.000 0.440 526 F N -1.758 118.165 119.950 -0.045 0.000 2.735 526 F HA 0.177 4.704 4.527 -0.001 0.000 0.308 526 F C 1.617 177.124 175.800 -0.488 0.000 1.112 526 F CA -0.425 57.365 58.000 -0.350 0.000 1.235 526 F CB -0.429 38.366 39.000 -0.342 0.000 1.027 526 F HN -0.092 nan 8.300 nan 0.000 0.528 527 N N 1.053 119.693 118.700 -0.099 0.000 2.289 527 N HA -0.193 4.547 4.740 -0.001 0.000 0.184 527 N C 2.012 177.509 175.510 -0.022 0.000 1.016 527 N CA 1.670 54.670 53.050 -0.083 0.000 0.872 527 N CB -0.206 38.245 38.487 -0.060 0.000 0.973 527 N HN 0.514 nan 8.380 nan 0.000 0.433 528 W N -0.300 121.045 121.300 0.075 0.000 2.421 528 W HA 0.071 4.731 4.660 -0.001 0.000 0.270 528 W C 1.326 177.907 176.519 0.103 0.000 1.233 528 W CA 0.760 58.160 57.345 0.092 0.000 1.226 528 W CB -0.909 28.621 29.460 0.116 0.000 1.121 528 W HN 0.053 nan 8.180 nan 0.000 0.579 529 A N 1.437 123.859 122.820 -0.663 0.000 2.072 529 A HA 0.178 4.497 4.320 -0.001 0.000 0.216 529 A C 1.094 178.529 177.584 -0.249 0.000 1.156 529 A CA 1.159 52.790 52.037 -0.677 0.000 0.701 529 A CB -0.811 17.541 19.000 -1.080 0.000 0.816 529 A HN 0.138 nan 8.150 nan 0.000 0.458 530 V N -4.641 115.164 119.914 -0.180 0.000 2.630 530 V HA 0.804 4.923 4.120 -0.001 0.000 0.305 530 V C 1.096 177.161 176.094 -0.049 0.000 1.046 530 V CA -0.218 62.018 62.300 -0.107 0.000 0.934 530 V CB 0.932 32.684 31.823 -0.118 0.000 1.003 530 V HN 0.288 nan 8.190 nan 0.000 0.451 531 K N 1.540 121.919 120.400 -0.035 0.000 2.103 531 K HA 0.059 4.378 4.320 -0.001 0.000 0.204 531 K C 1.185 177.766 176.600 -0.031 0.000 1.052 531 K CA 1.804 58.078 56.287 -0.022 0.000 0.945 531 K CB -0.816 31.675 32.500 -0.016 0.000 0.722 531 K HN 0.828 nan 8.250 nan 0.000 0.443 532 T N 2.516 117.045 114.554 -0.042 0.000 2.997 532 T HA 0.301 4.651 4.350 -0.001 0.000 0.311 532 T C -0.572 174.095 174.700 -0.054 0.000 1.079 532 T CA -0.223 61.851 62.100 -0.044 0.000 0.982 532 T CB 0.232 69.074 68.868 -0.044 0.000 1.032 532 T HN 0.320 nan 8.240 nan 0.000 0.581 533 K N 2.897 123.267 120.400 -0.049 0.000 2.234 533 K HA 0.427 4.747 4.320 -0.001 0.000 0.282 533 K C 0.122 176.681 176.600 -0.069 0.000 1.039 533 K CA -0.448 55.805 56.287 -0.057 0.000 0.928 533 K CB 0.890 33.367 32.500 -0.038 0.000 1.039 533 K HN 0.447 nan 8.250 nan 0.000 0.470 534 L N 2.373 123.537 121.223 -0.099 0.000 2.439 534 L HA 0.222 4.561 4.340 -0.001 0.000 0.261 534 L C 0.566 177.358 176.870 -0.130 0.000 1.153 534 L CA -0.408 54.361 54.840 -0.119 0.000 0.808 534 L CB 0.606 42.571 42.059 -0.158 0.000 1.126 534 L HN 0.512 nan 8.230 nan 0.000 0.460 535 K N 2.588 122.918 120.400 -0.116 0.000 2.338 535 K HA 0.273 4.593 4.320 -0.001 0.000 0.290 535 K C -0.918 175.586 176.600 -0.161 0.000 1.069 535 K CA -0.309 55.920 56.287 -0.097 0.000 0.941 535 K CB 0.261 32.731 32.500 -0.050 0.000 1.023 535 K HN 0.462 nan 8.250 nan 0.000 0.477 536 L N 5.884 127.011 121.223 -0.160 0.000 2.302 536 L HA 0.170 4.510 4.340 -0.001 0.000 0.285 536 L C 0.507 177.428 176.870 0.085 0.000 1.090 536 L CA -0.619 54.087 54.840 -0.223 0.000 0.866 536 L CB 0.583 42.498 42.059 -0.239 0.000 1.244 536 L HN 0.728 nan 8.230 nan 0.000 0.435 537 T N 0.425 115.082 114.554 0.171 0.000 2.934 537 T HA 0.507 4.857 4.350 -0.001 0.000 0.283 537 T C -2.525 172.323 174.700 0.246 0.000 1.005 537 T CA -2.347 59.862 62.100 0.183 0.000 1.041 537 T CB 1.375 70.312 68.868 0.114 0.000 1.042 537 T HN 0.134 nan 8.240 nan 0.000 0.505 538 P HA 0.139 nan 4.420 nan 0.000 0.261 538 P C -0.556 176.771 177.300 0.044 0.000 1.173 538 P CA 0.107 63.262 63.100 0.092 0.000 0.760 538 P CB -0.002 31.733 31.700 0.057 0.000 0.783 539 I N 6.934 127.482 120.570 -0.038 0.000 2.337 539 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 539 I C -1.203 174.882 176.117 -0.053 0.000 1.046 539 I CA -1.755 59.486 61.300 -0.099 0.000 1.324 539 I CB 1.059 38.910 38.000 -0.248 0.000 1.409 539 I HN 0.321 nan 8.210 nan 0.000 0.494 540 P HA -0.234 nan 4.420 nan 0.000 0.217 540 P C 1.409 178.691 177.300 -0.030 0.000 1.148 540 P CA 1.084 64.172 63.100 -0.020 0.000 0.828 540 P CB 0.239 31.933 31.700 -0.009 0.000 0.783 541 A N -0.129 122.666 122.820 -0.041 0.000 1.972 541 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 541 A C 2.295 179.846 177.584 -0.054 0.000 1.169 541 A CA 1.787 53.799 52.037 -0.042 0.000 0.635 541 A CB -1.445 17.530 19.000 -0.043 0.000 0.810 541 A HN 0.204 nan 8.150 nan 0.000 0.446 542 A N 0.696 123.479 122.820 -0.063 0.000 1.865 542 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 542 A C 2.507 180.048 177.584 -0.072 0.000 1.191 542 A CA 2.566 54.561 52.037 -0.071 0.000 0.623 542 A CB -1.182 17.782 19.000 -0.061 0.000 0.826 542 A HN 1.099 nan 8.150 nan 0.000 0.444 543 S N -0.483 115.185 115.700 -0.053 0.000 2.442 543 S HA -0.138 4.332 4.470 -0.001 0.000 0.236 543 S C 1.747 176.317 174.600 -0.051 0.000 1.007 543 S CA 1.259 59.430 58.200 -0.049 0.000 0.965 543 S CB -0.387 62.794 63.200 -0.032 0.000 0.773 543 S HN 0.609 nan 8.310 nan 0.000 0.504 544 R N 0.167 120.636 120.500 -0.050 0.000 2.297 544 R HA 0.344 4.684 4.340 -0.001 0.000 0.197 544 R C -0.130 176.135 176.300 -0.059 0.000 0.943 544 R CA -0.084 55.988 56.100 -0.045 0.000 1.038 544 R CB -0.178 30.103 30.300 -0.033 0.000 0.957 544 R HN 0.404 nan 8.270 nan 0.000 0.484 545 L N 2.167 123.338 121.223 -0.086 0.000 2.418 545 L HA 0.016 4.356 4.340 -0.001 0.000 0.274 545 L C 0.297 177.086 176.870 -0.136 0.000 1.135 545 L CA -0.185 54.584 54.840 -0.119 0.000 0.870 545 L CB 0.396 42.349 42.059 -0.178 0.000 1.154 545 L HN -0.068 nan 8.230 nan 0.000 0.462 546 D N 5.323 125.661 120.400 -0.103 0.000 2.416 546 D HA 0.079 4.719 4.640 -0.001 0.000 0.240 546 D C 0.330 176.539 176.300 -0.152 0.000 1.250 546 D CA 0.158 54.105 54.000 -0.090 0.000 0.967 546 D CB 0.553 41.333 40.800 -0.034 0.000 1.059 546 D HN 0.421 nan 8.370 nan 0.000 0.512 547 L N 2.764 123.832 121.223 -0.258 0.000 2.928 547 L HA 0.097 4.437 4.340 -0.001 0.000 0.246 547 L C 0.840 177.604 176.870 -0.177 0.000 1.239 547 L CA -0.366 54.160 54.840 -0.524 0.000 1.035 547 L CB -0.099 41.497 42.059 -0.772 0.000 1.360 547 L HN 0.219 nan 8.230 nan 0.000 0.529 548 S N -0.904 114.785 115.700 -0.017 0.000 2.580 548 S HA 0.488 4.958 4.470 -0.001 0.000 0.274 548 S C 1.292 175.975 174.600 0.140 0.000 1.329 548 S CA 0.277 58.512 58.200 0.058 0.000 1.036 548 S CB 1.589 64.801 63.200 0.020 0.000 0.919 548 S HN 0.532 nan 8.310 nan 0.000 0.515 549 G N 1.504 110.376 108.800 0.120 0.000 2.199 549 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 549 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 549 G C 0.484 175.518 174.900 0.223 0.000 0.982 549 G CA 0.343 45.475 45.100 0.053 0.000 0.632 549 G HN 0.706 nan 8.290 nan 0.000 0.529 550 W N 0.067 121.335 121.300 -0.053 0.000 2.413 550 W HA 0.447 5.107 4.660 -0.001 0.000 0.315 550 W C 1.249 177.445 176.519 -0.539 0.000 1.186 550 W CA 1.468 58.614 57.345 -0.332 0.000 1.326 550 W CB -0.288 28.847 29.460 -0.541 0.000 1.153 550 W HN 0.175 nan 8.180 nan 0.000 0.489 551 F N -0.500 119.654 119.950 0.340 0.000 2.471 551 F HA 0.311 4.837 4.527 -0.001 0.000 0.318 551 F C 0.496 176.454 175.800 0.263 0.000 1.308 551 F CA -0.425 57.774 58.000 0.330 0.000 1.162 551 F CB -0.007 39.149 39.000 0.260 0.000 1.383 551 F HN -0.379 nan 8.300 nan 0.000 0.552 552 V N 0.132 120.264 119.914 0.364 0.000 2.854 552 V HA 0.592 4.712 4.120 -0.001 0.000 0.236 552 V C 0.863 177.102 176.094 0.241 0.000 1.157 552 V CA 0.657 63.110 62.300 0.255 0.000 1.187 552 V CB 0.506 32.457 31.823 0.213 0.000 0.949 552 V HN 0.425 nan 8.190 nan 0.000 0.488 553 A N -0.752 122.175 122.820 0.177 0.000 2.594 553 A HA 0.787 5.107 4.320 -0.001 0.000 0.291 553 A C -0.282 176.964 177.584 -0.563 0.000 1.105 553 A CA 0.081 52.058 52.037 -0.099 0.000 0.694 553 A CB 1.228 20.041 19.000 -0.312 0.000 1.291 553 A HN 0.411 nan 8.150 nan 0.000 0.410 554 G N -1.198 106.975 108.800 -1.045 0.000 2.367 554 G HA2 0.541 4.500 3.960 -0.001 0.000 0.314 554 G HA3 0.541 4.500 3.960 -0.001 0.000 0.314 554 G C -0.904 173.361 174.900 -1.058 0.000 1.130 554 G CA -0.079 44.068 45.100 -1.589 0.000 0.864 554 G HN 0.587 nan 8.290 nan 0.000 0.486 555 Y N 0.864 120.947 120.300 -0.361 0.000 2.768 555 Y HA 0.304 4.854 4.550 -0.001 0.000 0.249 555 Y C 1.345 177.160 175.900 -0.141 0.000 1.146 555 Y CA -0.783 57.202 58.100 -0.191 0.000 1.171 555 Y CB 0.595 38.960 38.460 -0.158 0.000 1.249 555 Y HN 0.488 nan 8.280 nan 0.000 0.567 556 S N 0.696 116.365 115.700 -0.052 0.000 2.546 556 S HA 0.342 4.812 4.470 -0.001 0.000 0.290 556 S C 1.377 175.995 174.600 0.030 0.000 1.262 556 S CA 1.467 59.667 58.200 -0.000 0.000 1.083 556 S CB 0.008 63.212 63.200 0.006 0.000 0.859 556 S HN 1.001 nan 8.310 nan 0.000 0.495 557 G N 3.567 112.388 108.800 0.036 0.000 2.199 557 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.254 557 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.254 557 G C 0.813 175.745 174.900 0.054 0.000 0.982 557 G CA 0.315 45.447 45.100 0.052 0.000 0.632 557 G HN 1.258 nan 8.290 nan 0.000 0.529 558 G N -0.071 108.762 108.800 0.055 0.000 3.141 558 G HA2 0.399 4.358 3.960 -0.001 0.000 0.218 558 G HA3 0.399 4.358 3.960 -0.001 0.000 0.218 558 G C 0.469 175.388 174.900 0.032 0.000 1.170 558 G CA 1.182 46.329 45.100 0.079 0.000 0.769 558 G HN 1.227 nan 8.290 nan 0.000 0.546 559 D N -0.370 120.017 120.400 -0.023 0.000 2.699 559 D HA -0.164 4.475 4.640 -0.001 0.000 0.239 559 D C -0.053 176.179 176.300 -0.114 0.000 1.136 559 D CA 0.361 54.321 54.000 -0.067 0.000 0.668 559 D CB -1.231 39.543 40.800 -0.042 0.000 1.060 559 D HN 0.140 nan 8.370 nan 0.000 0.429 560 I N 1.275 121.733 120.570 -0.186 0.000 2.377 560 I HA 0.334 4.503 4.170 -0.001 0.000 0.293 560 I C -0.059 175.824 176.117 -0.389 0.000 0.987 560 I CA -0.772 60.307 61.300 -0.368 0.000 1.185 560 I CB 1.215 38.807 38.000 -0.681 0.000 1.341 560 I HN 0.084 nan 8.210 nan 0.000 0.455 561 Y N 5.444 125.441 120.300 -0.506 0.000 2.331 561 Y HA 0.379 4.929 4.550 -0.001 0.000 0.334 561 Y C 0.073 175.710 175.900 -0.439 0.000 0.960 561 Y CA -0.418 57.407 58.100 -0.457 0.000 1.130 561 Y CB 1.062 39.352 38.460 -0.285 0.000 1.164 561 Y HN 0.565 nan 8.280 nan 0.000 0.458 562 H N 2.982 121.446 119.070 -1.011 0.000 2.472 562 H HA 0.389 4.945 4.556 -0.001 0.000 0.287 562 H C -0.153 174.733 175.328 -0.736 0.000 1.112 562 H CA -0.340 55.213 56.048 -0.825 0.000 1.021 562 H CB 0.714 29.938 29.762 -0.897 0.000 1.635 562 H HN 0.477 nan 8.280 nan 0.000 0.559 563 S N 0.000 115.121 115.700 -0.964 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 563 S CA 0.000 57.883 58.200 -0.528 0.000 1.107 563 S CB 0.000 62.888 63.200 -0.520 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517